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 1boh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHQVLYRALV STKWLAESVR AGKVGPGLRV LDASWYSPGT REARKEYLER DATA SEQUENCE HVPGASFFDI EECRDKASPY EVMLPSEAGF ADYVGSLGIS NDTHVVVYDG DATA SEQUENCE DDLGSFYAPR VWWMFRVFGH RTVSVLNGGF RNWLKEGHPV TSEPSRPEPA DATA SEQUENCE IFKATLNRSL LKTYEQVLEN LESKRFQLVD SRAQGRYLGT QPEPDAVGLD DATA SEQUENCE SGHIRGSVNM PFMNFLTEDG 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 0.000 176.246 176.094 0.254 0.000 1.182 1 V CA 0.000 62.450 62.300 0.250 0.000 1.235 1 V CB 0.000 31.891 31.823 0.113 0.000 1.184 2 H N 0.158 119.259 119.070 0.051 0.000 4.417 2 H HA -0.127 4.427 4.556 -0.003 0.000 0.278 2 H C 0.173 175.508 175.328 0.012 0.000 0.625 2 H CA 0.976 57.040 56.048 0.027 0.000 0.764 2 H CB 0.027 29.809 29.762 0.034 0.000 1.119 2 H HN 0.721 nan 8.280 nan 0.000 0.313 3 Q N 2.656 122.425 119.800 -0.051 0.000 2.541 3 Q HA 0.126 4.464 4.340 -0.003 0.000 0.215 3 Q C 0.527 176.543 176.000 0.025 0.000 0.977 3 Q CA 0.970 56.750 55.803 -0.038 0.000 0.934 3 Q CB 0.510 29.200 28.738 -0.080 0.000 0.988 3 Q HN 0.429 nan 8.270 nan 0.000 0.521 4 V N 1.893 121.899 119.914 0.154 0.000 2.052 4 V HA 0.037 4.155 4.120 -0.003 0.000 0.281 4 V C -0.112 176.088 176.094 0.176 0.000 1.668 4 V CA -0.421 61.988 62.300 0.183 0.000 1.621 4 V CB -0.737 31.261 31.823 0.293 0.000 1.488 4 V HN 0.208 nan 8.190 nan 0.000 0.513 5 L N 2.818 124.101 121.223 0.100 0.000 2.737 5 L HA -0.025 4.313 4.340 -0.003 0.000 0.275 5 L C 0.107 177.111 176.870 0.223 0.000 1.179 5 L CA 0.728 55.644 54.840 0.125 0.000 0.970 5 L CB -0.829 41.179 42.059 -0.085 0.000 1.268 5 L HN 0.498 nan 8.230 nan 0.000 0.485 6 Y N 5.042 125.470 120.300 0.213 0.000 2.511 6 Y HA 0.138 4.686 4.550 -0.003 0.000 0.332 6 Y C 0.905 176.919 175.900 0.191 0.000 1.177 6 Y CA -0.783 57.388 58.100 0.118 0.000 1.422 6 Y CB 0.361 38.844 38.460 0.038 0.000 1.271 6 Y HN 0.654 nan 8.280 nan 0.000 0.550 7 R N 4.317 124.466 120.500 -0.585 0.000 2.488 7 R HA 0.207 4.545 4.340 -0.003 0.000 0.317 7 R C 0.369 176.576 176.300 -0.156 0.000 0.941 7 R CA 0.519 56.414 56.100 -0.342 0.000 1.076 7 R CB 0.058 30.052 30.300 -0.509 0.000 0.917 7 R HN 0.774 nan 8.270 nan 0.000 0.407 8 A N 4.100 126.918 122.820 -0.003 0.000 2.169 8 A HA 0.100 4.418 4.320 -0.003 0.000 0.212 8 A C 0.239 177.700 177.584 -0.205 0.000 1.153 8 A CA 0.280 52.255 52.037 -0.102 0.000 0.756 8 A CB 0.261 19.062 19.000 -0.331 0.000 0.813 8 A HN 0.555 nan 8.150 nan 0.000 0.471 9 L N -0.753 120.380 121.223 -0.150 0.000 2.381 9 L HA 0.633 4.971 4.340 -0.003 0.000 0.268 9 L C -0.741 176.049 176.870 -0.132 0.000 0.997 9 L CA -0.614 54.152 54.840 -0.123 0.000 0.818 9 L CB 2.047 44.055 42.059 -0.085 0.000 1.310 9 L HN -0.075 nan 8.230 nan 0.000 0.416 10 V N 2.170 122.034 119.914 -0.085 0.000 2.735 10 V HA 0.667 4.785 4.120 -0.003 0.000 0.310 10 V C -0.089 176.053 176.094 0.079 0.000 1.061 10 V CA -0.472 61.745 62.300 -0.137 0.000 0.913 10 V CB 2.622 34.307 31.823 -0.228 0.000 1.005 10 V HN 0.944 nan 8.190 nan 0.000 0.428 11 S N 2.225 118.020 115.700 0.158 0.000 2.669 11 S HA 0.199 4.667 4.470 -0.003 0.000 0.270 11 S C 1.404 176.220 174.600 0.360 0.000 1.225 11 S CA 0.289 58.644 58.200 0.259 0.000 0.991 11 S CB 1.362 64.695 63.200 0.222 0.000 0.987 11 S HN 1.029 nan 8.310 nan 0.000 0.552 12 T N -0.986 113.781 114.554 0.356 0.000 2.788 12 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 12 T C 1.604 176.418 174.700 0.190 0.000 1.044 12 T CA 1.360 63.686 62.100 0.376 0.000 1.139 12 T CB -0.536 68.578 68.868 0.410 0.000 0.867 12 T HN 0.699 nan 8.240 nan 0.000 0.454 13 K N -0.180 120.328 120.400 0.181 0.000 2.026 13 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 13 K C 2.156 178.812 176.600 0.094 0.000 1.048 13 K CA 1.497 57.833 56.287 0.082 0.000 0.929 13 K CB -0.469 32.106 32.500 0.126 0.000 0.713 13 K HN 0.561 nan 8.250 nan 0.000 0.439 14 W N 1.556 122.889 121.300 0.055 0.000 2.317 14 W HA -0.243 4.416 4.660 -0.002 0.000 0.318 14 W C 1.712 178.284 176.519 0.088 0.000 1.227 14 W CA 1.505 58.892 57.345 0.071 0.000 1.269 14 W CB -0.332 29.182 29.460 0.090 0.000 1.155 14 W HN 0.084 nan 8.180 nan 0.000 0.484 15 L N 0.387 121.824 121.223 0.356 0.000 2.093 15 L HA -0.111 4.228 4.340 -0.003 0.000 0.208 15 L C 2.467 179.431 176.870 0.157 0.000 1.085 15 L CA 1.616 56.601 54.840 0.242 0.000 0.755 15 L CB -1.056 41.281 42.059 0.463 0.000 0.904 15 L HN 0.168 nan 8.230 nan 0.000 0.435 16 A N -0.190 122.696 122.820 0.109 0.000 1.933 16 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 16 A C 1.992 179.508 177.584 -0.114 0.000 1.175 16 A CA 1.645 53.611 52.037 -0.120 0.000 0.628 16 A CB -0.379 18.148 19.000 -0.788 0.000 0.814 16 A HN 0.507 nan 8.150 nan 0.000 0.444 17 E N -0.167 119.933 120.200 -0.166 0.000 2.072 17 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 17 E C 2.294 178.772 176.600 -0.203 0.000 0.985 17 E CA 1.366 57.662 56.400 -0.173 0.000 0.801 17 E CB -0.123 29.455 29.700 -0.203 0.000 0.750 17 E HN 0.572 nan 8.360 nan 0.000 0.452 18 S N 0.248 115.746 115.700 -0.338 0.000 2.383 18 S HA -0.107 4.361 4.470 -0.003 0.000 0.227 18 S C 2.147 176.671 174.600 -0.127 0.000 1.026 18 S CA 0.610 58.621 58.200 -0.316 0.000 0.981 18 S CB -0.061 62.796 63.200 -0.572 0.000 0.818 18 S HN 0.045 nan 8.310 nan 0.000 0.472 19 V N 1.732 121.622 119.914 -0.041 0.000 2.307 19 V HA -0.129 3.989 4.120 -0.003 0.000 0.245 19 V C 2.560 178.674 176.094 0.033 0.000 1.045 19 V CA 1.638 63.968 62.300 0.050 0.000 1.024 19 V CB -0.482 31.455 31.823 0.191 0.000 0.651 19 V HN 0.368 nan 8.190 nan 0.000 0.449 20 R N -0.203 120.303 120.500 0.010 0.000 2.120 20 R HA -0.088 4.250 4.340 -0.003 0.000 0.234 20 R C 1.943 178.236 176.300 -0.013 0.000 1.123 20 R CA 1.475 57.576 56.100 0.001 0.000 0.975 20 R CB -0.249 30.037 30.300 -0.023 0.000 0.866 20 R HN 0.509 nan 8.270 nan 0.000 0.446 21 A N -0.618 122.181 122.820 -0.036 0.000 2.275 21 A HA 0.229 4.547 4.320 -0.003 0.000 0.212 21 A C 1.041 178.614 177.584 -0.018 0.000 1.201 21 A CA 0.652 52.670 52.037 -0.032 0.000 0.843 21 A CB 0.172 19.139 19.000 -0.055 0.000 0.873 21 A HN 0.478 nan 8.150 nan 0.000 0.492 22 G N -0.110 108.685 108.800 -0.008 0.000 2.149 22 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.235 22 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.235 22 G C 0.633 175.537 174.900 0.006 0.000 1.018 22 G CA 0.614 45.718 45.100 0.007 0.000 0.728 22 G HN 0.532 nan 8.290 nan 0.000 0.508 23 K N -0.636 119.759 120.400 -0.009 0.000 2.400 23 K HA 0.302 4.620 4.320 -0.003 0.000 0.194 23 K C 1.355 177.967 176.600 0.020 0.000 1.033 23 K CA 0.660 56.946 56.287 -0.002 0.000 1.021 23 K CB 0.895 33.371 32.500 -0.039 0.000 0.808 23 K HN 0.686 nan 8.250 nan 0.000 0.505 24 V N -0.288 119.640 119.914 0.023 0.000 2.498 24 V HA 0.683 4.801 4.120 -0.003 0.000 0.279 24 V C 0.041 176.161 176.094 0.043 0.000 1.048 24 V CA 0.273 62.597 62.300 0.041 0.000 0.967 24 V CB 0.767 32.620 31.823 0.048 0.000 0.988 24 V HN 0.364 nan 8.190 nan 0.000 0.473 25 G N 5.213 114.041 108.800 0.047 0.000 2.392 25 G HA2 0.270 4.228 3.960 -0.003 0.000 0.260 25 G HA3 0.270 4.228 3.960 -0.003 0.000 0.260 25 G C -2.750 172.179 174.900 0.048 0.000 1.226 25 G CA 0.164 45.290 45.100 0.043 0.000 0.913 25 G HN 0.420 nan 8.290 nan 0.000 0.483 26 P HA 0.043 nan 4.420 nan 0.000 0.221 26 P C 1.656 179.000 177.300 0.072 0.000 1.145 26 P CA 1.988 65.119 63.100 0.052 0.000 0.795 26 P CB 0.077 31.803 31.700 0.043 0.000 0.775 27 G N -1.807 107.042 108.800 0.081 0.000 2.595 27 G HA2 0.120 4.078 3.960 -0.003 0.000 0.213 27 G HA3 0.120 4.078 3.960 -0.003 0.000 0.213 27 G C 0.039 175.026 174.900 0.147 0.000 1.141 27 G CA 0.222 45.389 45.100 0.112 0.000 0.806 27 G HN 0.234 nan 8.290 nan 0.000 0.530 28 L N 1.062 122.352 121.223 0.113 0.000 2.441 28 L HA 0.676 5.014 4.340 -0.003 0.000 0.270 28 L C -1.251 175.649 176.870 0.049 0.000 0.973 28 L CA -0.852 54.048 54.840 0.099 0.000 0.842 28 L CB 1.673 43.804 42.059 0.121 0.000 1.239 28 L HN -0.186 nan 8.230 nan 0.000 0.406 29 R N 3.668 124.178 120.500 0.015 0.000 2.711 29 R HA 0.813 5.151 4.340 -0.003 0.000 0.284 29 R C -1.346 174.946 176.300 -0.013 0.000 0.968 29 R CA -0.841 55.262 56.100 0.005 0.000 0.924 29 R CB 2.249 32.542 30.300 -0.011 0.000 1.162 29 R HN 0.432 nan 8.270 nan 0.000 0.465 30 V N 3.753 123.682 119.914 0.025 0.000 2.540 30 V HA 0.544 4.662 4.120 -0.003 0.000 0.302 30 V C -0.145 175.973 176.094 0.040 0.000 1.035 30 V CA -0.839 61.499 62.300 0.064 0.000 0.873 30 V CB 2.174 34.076 31.823 0.132 0.000 0.992 30 V HN 0.473 nan 8.190 nan 0.000 0.428 31 L N 3.025 124.231 121.223 -0.029 0.000 2.365 31 L HA 0.572 4.911 4.340 -0.003 0.000 0.273 31 L C -0.755 175.829 176.870 -0.476 0.000 1.000 31 L CA -0.559 54.194 54.840 -0.145 0.000 0.819 31 L CB 2.232 44.245 42.059 -0.077 0.000 1.284 31 L HN 0.570 nan 8.230 nan 0.000 0.418 32 D N 2.668 122.748 120.400 -0.533 0.000 2.339 32 D HA 0.341 4.979 4.640 -0.003 0.000 0.241 32 D C 0.031 176.118 176.300 -0.355 0.000 1.183 32 D CA -0.086 53.469 54.000 -0.741 0.000 0.859 32 D CB 1.874 42.535 40.800 -0.232 0.000 1.067 32 D HN 0.592 nan 8.370 nan 0.000 0.484 33 A N 3.245 125.896 122.820 -0.281 0.000 3.003 33 A HA 0.277 4.595 4.320 -0.003 0.000 0.301 33 A C 0.456 178.033 177.584 -0.012 0.000 1.280 33 A CA -0.524 51.437 52.037 -0.126 0.000 0.973 33 A CB -0.037 18.921 19.000 -0.070 0.000 1.110 33 A HN 0.368 nan 8.150 nan 0.000 0.590 34 S N 0.039 115.764 115.700 0.043 0.000 2.548 34 S HA 0.418 4.886 4.470 -0.003 0.000 0.277 34 S C -0.809 173.724 174.600 -0.113 0.000 1.315 34 S CA 0.075 58.279 58.200 0.006 0.000 1.050 34 S CB 0.436 63.750 63.200 0.190 0.000 0.918 34 S HN 0.634 nan 8.310 nan 0.000 0.497 35 W N 3.282 124.064 121.300 -0.863 0.000 3.372 35 W HA 0.581 5.239 4.660 -0.004 0.000 0.315 35 W C -2.290 173.489 176.519 -1.233 0.000 1.223 35 W CA -0.642 56.146 57.345 -0.929 0.000 1.202 35 W CB 0.974 29.727 29.460 -1.179 0.000 1.367 35 W HN 0.629 nan 8.180 nan 0.000 0.531 36 Y N 2.140 121.896 120.300 -0.907 0.000 2.553 36 Y HA 0.476 5.024 4.550 -0.004 0.000 0.347 36 Y C 0.547 175.728 175.900 -1.198 0.000 1.019 36 Y CA -1.409 56.270 58.100 -0.701 0.000 1.032 36 Y CB 1.965 40.175 38.460 -0.418 0.000 1.284 36 Y HN 0.172 nan 8.280 nan 0.000 0.466 37 S N 2.925 118.361 115.700 -0.441 0.000 2.558 37 S HA 0.048 4.517 4.470 -0.003 0.000 0.293 37 S C -2.559 171.857 174.600 -0.306 0.000 1.292 37 S CA -0.710 57.319 58.200 -0.284 0.000 1.063 37 S CB -0.127 63.068 63.200 -0.009 0.000 0.831 37 S HN 0.286 nan 8.310 nan 0.000 0.499 38 P HA 0.090 nan 4.420 nan 0.000 0.255 38 P C 1.000 178.260 177.300 -0.066 0.000 1.173 38 P CA 1.294 64.331 63.100 -0.105 0.000 0.780 38 P CB -0.182 31.522 31.700 0.006 0.000 0.758 39 G N 1.972 110.721 108.800 -0.085 0.000 2.541 39 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.201 39 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.201 39 G C 0.738 175.591 174.900 -0.078 0.000 1.026 39 G CA 0.279 45.343 45.100 -0.060 0.000 0.687 39 G HN 0.600 nan 8.290 nan 0.000 0.492 40 T N 0.181 114.673 114.554 -0.102 0.000 4.510 40 T HA 0.546 4.894 4.350 -0.003 0.000 0.300 40 T C 0.894 175.492 174.700 -0.169 0.000 1.079 40 T CA 0.241 62.269 62.100 -0.120 0.000 1.123 40 T CB 0.156 68.957 68.868 -0.112 0.000 2.102 40 T HN 0.494 nan 8.240 nan 0.000 0.438 41 R N 1.947 122.280 120.500 -0.278 0.000 2.590 41 R HA 0.240 4.578 4.340 -0.003 0.000 0.274 41 R C -0.213 175.971 176.300 -0.194 0.000 1.061 41 R CA 0.064 55.949 56.100 -0.358 0.000 1.081 41 R CB 0.096 29.893 30.300 -0.839 0.000 0.984 41 R HN 0.626 nan 8.270 nan 0.000 0.448 42 E N 2.303 122.425 120.200 -0.130 0.000 1.936 42 E HA 0.096 4.444 4.350 -0.003 0.000 0.267 42 E C 0.652 177.240 176.600 -0.020 0.000 1.076 42 E CA -0.297 56.057 56.400 -0.077 0.000 0.870 42 E CB 1.090 30.741 29.700 -0.081 0.000 1.093 42 E HN 0.709 nan 8.360 nan 0.000 0.411 43 A N 4.052 126.935 122.820 0.105 0.000 1.881 43 A HA -0.338 3.980 4.320 -0.003 0.000 0.219 43 A C 2.099 179.590 177.584 -0.154 0.000 1.215 43 A CA 2.071 54.219 52.037 0.186 0.000 0.648 43 A CB -0.323 18.806 19.000 0.214 0.000 0.832 43 A HN 0.588 nan 8.150 nan 0.000 0.455 44 R N -0.519 119.745 120.500 -0.393 0.000 2.083 44 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 44 R C 2.315 178.376 176.300 -0.398 0.000 1.137 44 R CA 1.939 57.524 56.100 -0.858 0.000 0.951 44 R CB -0.279 29.772 30.300 -0.415 0.000 0.851 44 R HN 0.566 nan 8.270 nan 0.000 0.434 45 K N 0.244 120.528 120.400 -0.194 0.000 2.026 45 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 45 K C 2.067 178.618 176.600 -0.082 0.000 1.048 45 K CA 1.731 57.954 56.287 -0.107 0.000 0.929 45 K CB -0.127 32.327 32.500 -0.076 0.000 0.713 45 K HN 0.283 nan 8.250 nan 0.000 0.439 46 E N -0.277 119.887 120.200 -0.059 0.000 2.209 46 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 46 E C 1.805 178.414 176.600 0.016 0.000 0.993 46 E CA 1.112 57.510 56.400 -0.004 0.000 0.819 46 E CB -0.051 29.667 29.700 0.030 0.000 0.745 46 E HN 0.332 nan 8.360 nan 0.000 0.477 47 Y N 0.586 120.804 120.300 -0.137 0.000 2.153 47 Y HA -0.115 4.433 4.550 -0.003 0.000 0.289 47 Y C 1.766 177.676 175.900 0.016 0.000 1.127 47 Y CA 1.343 59.373 58.100 -0.116 0.000 1.131 47 Y CB -0.345 37.906 38.460 -0.349 0.000 0.995 47 Y HN -0.044 nan 8.280 nan 0.000 0.505 48 L N 0.341 121.358 121.223 -0.344 0.000 2.189 48 L HA -0.238 4.100 4.340 -0.003 0.000 0.214 48 L C 2.055 178.837 176.870 -0.147 0.000 1.097 48 L CA 1.951 56.621 54.840 -0.283 0.000 0.764 48 L CB -0.483 41.520 42.059 -0.093 0.000 0.900 48 L HN 0.362 nan 8.230 nan 0.000 0.436 49 E N -0.578 119.563 120.200 -0.098 0.000 2.190 49 E HA 0.093 4.441 4.350 -0.003 0.000 0.191 49 E C 0.142 176.725 176.600 -0.029 0.000 0.978 49 E CA 0.380 56.753 56.400 -0.046 0.000 0.839 49 E CB 0.410 30.097 29.700 -0.022 0.000 0.787 49 E HN 0.341 nan 8.360 nan 0.000 0.473 50 R N 0.264 120.769 120.500 0.008 0.000 2.508 50 R HA 0.326 4.664 4.340 -0.003 0.000 0.283 50 R C -1.481 174.910 176.300 0.152 0.000 1.120 50 R CA -0.512 55.640 56.100 0.086 0.000 0.958 50 R CB 1.335 31.797 30.300 0.269 0.000 1.215 50 R HN 0.170 nan 8.270 nan 0.000 0.427 51 H N -1.548 117.576 119.070 0.090 0.000 3.017 51 H HA 0.473 5.027 4.556 -0.003 0.000 0.346 51 H C -0.326 175.114 175.328 0.187 0.000 1.286 51 H CA -1.204 54.870 56.048 0.044 0.000 1.120 51 H CB 0.851 30.579 29.762 -0.056 0.000 1.860 51 H HN 0.291 nan 8.280 nan 0.000 0.542 52 V N -1.115 118.931 119.914 0.219 0.000 2.763 52 V HA 0.305 4.423 4.120 -0.003 0.000 0.306 52 V C -2.455 173.755 176.094 0.194 0.000 1.059 52 V CA -1.648 60.650 62.300 -0.004 0.000 1.138 52 V CB -0.008 31.472 31.823 -0.572 0.000 0.940 52 V HN 0.700 nan 8.190 nan 0.000 0.489 53 P HA 0.272 nan 4.420 nan 0.000 0.261 53 P C 0.968 178.377 177.300 0.182 0.000 1.183 53 P CA 1.792 64.995 63.100 0.171 0.000 0.761 53 P CB 0.559 32.345 31.700 0.143 0.000 0.785 54 G N 2.180 111.109 108.800 0.215 0.000 2.176 54 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.253 54 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.253 54 G C 0.382 175.382 174.900 0.167 0.000 0.979 54 G CA -0.049 45.148 45.100 0.161 0.000 0.641 54 G HN 0.838 nan 8.290 nan 0.000 0.530 55 A N 0.050 123.019 122.820 0.247 0.000 2.354 55 A HA 0.795 5.113 4.320 -0.003 0.000 0.269 55 A C 0.618 178.298 177.584 0.160 0.000 1.109 55 A CA 0.803 52.970 52.037 0.216 0.000 0.800 55 A CB 0.802 20.010 19.000 0.345 0.000 1.045 55 A HN 0.903 nan 8.150 nan 0.000 0.489 56 S N 0.297 116.017 115.700 0.032 0.000 2.651 56 S HA 0.595 5.063 4.470 -0.003 0.000 0.291 56 S C -0.665 173.724 174.600 -0.351 0.000 1.141 56 S CA -0.292 57.845 58.200 -0.105 0.000 1.027 56 S CB 0.848 63.988 63.200 -0.100 0.000 1.043 56 S HN 0.571 nan 8.310 nan 0.000 0.530 57 F N 2.708 122.098 119.950 -0.935 0.000 2.410 57 F HA 0.498 5.023 4.527 -0.003 0.000 0.348 57 F C -0.757 174.853 175.800 -0.317 0.000 1.106 57 F CA -1.412 56.034 58.000 -0.924 0.000 1.163 57 F CB 0.270 38.555 39.000 -1.191 0.000 1.129 57 F HN 0.460 nan 8.300 nan 0.000 0.516 58 F N 6.495 125.939 119.950 -0.843 0.000 2.361 58 F HA 0.272 4.798 4.527 -0.003 0.000 0.364 58 F C -0.451 174.786 175.800 -0.939 0.000 1.120 58 F CA -0.791 56.892 58.000 -0.529 0.000 1.102 58 F CB 0.206 39.045 39.000 -0.267 0.000 1.183 58 F HN 0.383 nan 8.300 nan 0.000 0.476 59 D N 5.978 125.852 120.400 -0.876 0.000 2.380 59 D HA 0.093 4.731 4.640 -0.003 0.000 0.230 59 D C 0.979 176.974 176.300 -0.509 0.000 1.154 59 D CA -0.033 53.592 54.000 -0.626 0.000 0.859 59 D CB 0.766 41.455 40.800 -0.185 0.000 1.045 59 D HN 0.585 nan 8.370 nan 0.000 0.495 60 I N 3.476 123.920 120.570 -0.209 0.000 2.614 60 I HA -0.112 4.056 4.170 -0.003 0.000 0.258 60 I C 1.739 177.743 176.117 -0.188 0.000 1.189 60 I CA 1.056 62.294 61.300 -0.103 0.000 1.462 60 I CB -0.003 38.023 38.000 0.042 0.000 1.092 60 I HN 0.393 nan 8.210 nan 0.000 0.442 61 E N 0.419 120.542 120.200 -0.128 0.000 2.204 61 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 61 E C 1.907 178.420 176.600 -0.144 0.000 0.990 61 E CA 0.845 57.196 56.400 -0.081 0.000 0.821 61 E CB 0.058 29.808 29.700 0.084 0.000 0.750 61 E HN 0.532 nan 8.360 nan 0.000 0.477 62 E N -0.611 119.438 120.200 -0.252 0.000 2.127 62 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 62 E C 0.648 176.956 176.600 -0.487 0.000 0.964 62 E CA 0.130 56.328 56.400 -0.336 0.000 0.832 62 E CB -0.096 29.382 29.700 -0.371 0.000 0.790 62 E HN 0.022 nan 8.360 nan 0.000 0.465 63 C N 3.869 122.738 119.300 -0.718 0.000 2.298 63 C HA 0.372 4.831 4.460 -0.003 0.000 0.451 63 C C 0.288 175.133 174.990 -0.242 0.000 1.028 63 C CA -0.270 58.348 59.018 -0.667 0.000 1.324 63 C CB -2.086 24.972 27.740 -1.136 0.000 1.534 63 C HN 0.252 nan 8.230 nan 0.000 0.528 64 R N 1.579 121.974 120.500 -0.176 0.000 2.728 64 R HA 0.385 4.723 4.340 -0.003 0.000 0.274 64 R C -1.578 174.684 176.300 -0.063 0.000 1.030 64 R CA -0.721 55.334 56.100 -0.075 0.000 0.876 64 R CB 0.331 30.577 30.300 -0.090 0.000 1.259 64 R HN 0.243 nan 8.270 nan 0.000 0.468 65 D N 1.242 121.626 120.400 -0.026 0.000 2.374 65 D HA 0.109 4.747 4.640 -0.003 0.000 0.240 65 D C 0.161 176.432 176.300 -0.050 0.000 1.229 65 D CA -0.107 53.878 54.000 -0.024 0.000 0.895 65 D CB 1.095 41.900 40.800 0.008 0.000 1.046 65 D HN 0.451 nan 8.370 nan 0.000 0.498 66 K N 2.335 122.698 120.400 -0.062 0.000 2.362 66 K HA -0.056 4.262 4.320 -0.003 0.000 0.200 66 K C 1.415 177.974 176.600 -0.067 0.000 1.046 66 K CA 0.522 56.768 56.287 -0.069 0.000 0.952 66 K CB 0.267 32.727 32.500 -0.066 0.000 0.753 66 K HN 0.391 nan 8.250 nan 0.000 0.466 67 A N 1.124 123.909 122.820 -0.059 0.000 2.123 67 A HA -0.001 4.317 4.320 -0.003 0.000 0.214 67 A C 1.274 178.803 177.584 -0.091 0.000 1.152 67 A CA 0.134 52.132 52.037 -0.064 0.000 0.728 67 A CB 0.055 19.026 19.000 -0.047 0.000 0.814 67 A HN 0.165 nan 8.150 nan 0.000 0.464 68 S N 0.580 116.224 115.700 -0.094 0.000 2.562 68 S HA 0.263 4.731 4.470 -0.003 0.000 0.281 68 S C -0.753 173.700 174.600 -0.244 0.000 1.333 68 S CA -0.749 57.362 58.200 -0.148 0.000 1.052 68 S CB 0.761 63.922 63.200 -0.065 0.000 0.884 68 S HN 0.326 nan 8.310 nan 0.000 0.506 69 P HA 0.031 nan 4.420 nan 0.000 0.225 69 P C -0.338 176.730 177.300 -0.386 0.000 1.156 69 P CA 0.711 63.531 63.100 -0.466 0.000 0.787 69 P CB 0.004 31.337 31.700 -0.612 0.000 0.802 70 Y N 1.094 121.414 120.300 0.034 0.000 2.326 70 Y HA 0.271 4.819 4.550 -0.002 0.000 0.324 70 Y C 1.269 177.049 175.900 -0.200 0.000 1.291 70 Y CA -1.343 56.781 58.100 0.040 0.000 1.348 70 Y CB -0.093 38.456 38.460 0.149 0.000 1.294 70 Y HN -0.140 nan 8.280 nan 0.000 0.525 71 E N 0.225 120.286 120.200 -0.232 0.000 2.331 71 E HA 0.267 4.615 4.350 -0.003 0.000 0.272 71 E C -0.437 176.071 176.600 -0.153 0.000 1.036 71 E CA -0.723 55.492 56.400 -0.308 0.000 0.864 71 E CB 1.528 30.949 29.700 -0.465 0.000 1.035 71 E HN 0.533 nan 8.360 nan 0.000 0.408 72 V N 4.570 124.383 119.914 -0.169 0.000 5.844 72 V HA -0.228 3.890 4.120 -0.003 0.000 0.140 72 V C -0.822 175.251 176.094 -0.034 0.000 0.731 72 V CA 0.689 62.917 62.300 -0.120 0.000 0.497 72 V CB -0.704 31.014 31.823 -0.175 0.000 0.326 72 V HN 0.589 nan 8.190 nan 0.000 0.368 73 M N 5.426 125.024 119.600 -0.002 0.000 2.409 73 M HA 0.495 4.974 4.480 -0.003 0.000 0.329 73 M C 0.231 176.577 176.300 0.078 0.000 1.180 73 M CA -0.790 54.545 55.300 0.058 0.000 1.053 73 M CB 1.514 34.162 32.600 0.080 0.000 1.586 73 M HN 0.433 nan 8.290 nan 0.000 0.461 74 L N 4.444 125.740 121.223 0.122 0.000 2.514 74 L HA 0.043 4.381 4.340 -0.003 0.000 0.280 74 L C -1.568 175.380 176.870 0.130 0.000 1.223 74 L CA -1.047 53.877 54.840 0.140 0.000 0.864 74 L CB -0.160 41.961 42.059 0.104 0.000 1.118 74 L HN 0.397 nan 8.230 nan 0.000 0.494 75 P HA 0.069 nan 4.420 nan 0.000 0.288 75 P C -0.543 176.842 177.300 0.141 0.000 1.291 75 P CA -0.521 62.632 63.100 0.088 0.000 0.766 75 P CB 0.453 32.166 31.700 0.022 0.000 1.242 76 S N -1.518 114.220 115.700 0.063 0.000 2.634 76 S HA 0.121 4.589 4.470 -0.003 0.000 0.261 76 S C 1.282 175.887 174.600 0.008 0.000 1.271 76 S CA -0.467 57.778 58.200 0.076 0.000 0.985 76 S CB 0.197 63.416 63.200 0.032 0.000 0.968 76 S HN 0.431 nan 8.310 nan 0.000 0.568 77 E N 0.925 121.162 120.200 0.062 0.000 2.049 77 E HA -0.212 4.136 4.350 -0.003 0.000 0.198 77 E C 2.371 178.912 176.600 -0.099 0.000 1.007 77 E CA 1.444 57.818 56.400 -0.043 0.000 0.809 77 E CB -0.573 29.182 29.700 0.092 0.000 0.749 77 E HN 0.794 nan 8.360 nan 0.000 0.450 78 A N 1.131 123.932 122.820 -0.031 0.000 1.933 78 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 78 A C 2.437 179.986 177.584 -0.058 0.000 1.175 78 A CA 1.740 53.760 52.037 -0.029 0.000 0.628 78 A CB -1.089 17.904 19.000 -0.013 0.000 0.814 78 A HN 0.370 nan 8.150 nan 0.000 0.444 79 G N -1.407 107.354 108.800 -0.066 0.000 2.422 79 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.218 79 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.218 79 G C 1.448 176.276 174.900 -0.120 0.000 1.146 79 G CA 1.136 46.188 45.100 -0.079 0.000 0.769 79 G HN 0.485 nan 8.290 nan 0.000 0.547 80 F N 2.287 122.004 119.950 -0.389 0.000 2.084 80 F HA 0.159 4.685 4.527 -0.003 0.000 0.296 80 F C 2.837 178.396 175.800 -0.402 0.000 1.111 80 F CA 1.290 58.972 58.000 -0.531 0.000 1.224 80 F CB -0.415 37.864 39.000 -1.200 0.000 0.991 80 F HN 0.221 nan 8.300 nan 0.000 0.471 81 A N 0.213 122.912 122.820 -0.201 0.000 1.927 81 A HA -0.279 4.039 4.320 -0.003 0.000 0.220 81 A C 1.920 179.403 177.584 -0.168 0.000 1.185 81 A CA 2.400 54.382 52.037 -0.091 0.000 0.639 81 A CB -1.137 17.909 19.000 0.077 0.000 0.820 81 A HN 0.503 nan 8.150 nan 0.000 0.451 82 D N -2.215 118.097 120.400 -0.146 0.000 2.123 82 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 82 D C 1.717 177.902 176.300 -0.192 0.000 0.976 82 D CA 1.354 55.279 54.000 -0.125 0.000 0.831 82 D CB -0.514 40.239 40.800 -0.079 0.000 0.974 82 D HN 0.571 nan 8.370 nan 0.000 0.469 83 Y N 1.468 121.549 120.300 -0.365 0.000 2.097 83 Y HA -0.223 4.325 4.550 -0.003 0.000 0.282 83 Y C 2.271 177.895 175.900 -0.460 0.000 1.152 83 Y CA 1.253 59.101 58.100 -0.421 0.000 1.136 83 Y CB -0.474 37.676 38.460 -0.517 0.000 0.975 83 Y HN -0.203 nan 8.280 nan 0.000 0.498 84 V N -0.157 119.378 119.914 -0.633 0.000 2.427 84 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 84 V C 2.519 178.351 176.094 -0.436 0.000 1.051 84 V CA 1.862 63.761 62.300 -0.669 0.000 1.048 84 V CB -1.337 29.720 31.823 -1.278 0.000 0.666 84 V HN 0.650 nan 8.190 nan 0.000 0.456 85 G N 0.065 108.672 108.800 -0.323 0.000 2.422 85 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.218 85 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.218 85 G C 1.787 176.587 174.900 -0.166 0.000 1.146 85 G CA 1.299 46.315 45.100 -0.140 0.000 0.769 85 G HN 0.663 nan 8.290 nan 0.000 0.547 86 S N -0.121 115.430 115.700 -0.248 0.000 2.515 86 S HA 0.112 4.580 4.470 -0.003 0.000 0.231 86 S C 1.735 176.190 174.600 -0.242 0.000 0.987 86 S CA 0.462 58.523 58.200 -0.232 0.000 0.936 86 S CB -0.045 62.991 63.200 -0.274 0.000 0.766 86 S HN 0.060 nan 8.310 nan 0.000 0.528 87 L N 1.559 122.609 121.223 -0.289 0.000 2.611 87 L HA 0.439 4.777 4.340 -0.003 0.000 0.229 87 L C 1.645 178.444 176.870 -0.118 0.000 1.137 87 L CA 0.579 55.284 54.840 -0.225 0.000 0.901 87 L CB -0.666 41.222 42.059 -0.286 0.000 1.098 87 L HN 0.540 nan 8.230 nan 0.000 0.456 88 G N 0.166 108.909 108.800 -0.095 0.000 2.160 88 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.244 88 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.244 88 G C 0.290 175.187 174.900 -0.005 0.000 1.022 88 G CA 0.064 45.141 45.100 -0.038 0.000 0.741 88 G HN 0.306 nan 8.290 nan 0.000 0.508 89 I N 2.001 122.564 120.570 -0.011 0.000 2.304 89 I HA 0.470 4.638 4.170 -0.003 0.000 0.291 89 I C 0.950 177.185 176.117 0.196 0.000 1.018 89 I CA -0.103 61.229 61.300 0.052 0.000 1.260 89 I CB 1.490 39.483 38.000 -0.011 0.000 1.390 89 I HN 0.323 nan 8.210 nan 0.000 0.475 90 S N 4.630 120.450 115.700 0.200 0.000 2.758 90 S HA 0.338 4.806 4.470 -0.003 0.000 0.292 90 S C 0.798 175.510 174.600 0.186 0.000 1.131 90 S CA -0.804 57.519 58.200 0.205 0.000 0.997 90 S CB 1.291 64.547 63.200 0.094 0.000 1.111 90 S HN 0.595 nan 8.310 nan 0.000 0.552 91 N N 0.606 119.276 118.700 -0.049 0.000 2.520 91 N HA -0.051 4.687 4.740 -0.003 0.000 0.185 91 N C -0.030 175.572 175.510 0.152 0.000 1.068 91 N CA 0.845 53.845 53.050 -0.083 0.000 0.911 91 N CB -0.222 38.129 38.487 -0.226 0.000 0.961 91 N HN 0.589 nan 8.380 nan 0.000 0.446 92 D N -0.033 120.440 120.400 0.123 0.000 2.360 92 D HA 0.033 4.671 4.640 -0.003 0.000 0.210 92 D C 0.184 176.575 176.300 0.151 0.000 1.047 92 D CA 0.336 54.395 54.000 0.099 0.000 0.854 92 D CB 0.209 41.042 40.800 0.055 0.000 0.936 92 D HN -0.005 nan 8.370 nan 0.000 0.514 93 T N 0.331 115.025 114.554 0.234 0.000 2.901 93 T HA -0.003 4.345 4.350 -0.003 0.000 0.301 93 T C 0.218 175.092 174.700 0.289 0.000 1.012 93 T CA -0.126 62.106 62.100 0.220 0.000 1.135 93 T CB 0.907 69.876 68.868 0.168 0.000 0.936 93 T HN 0.150 nan 8.240 nan 0.000 0.539 94 H N 2.665 121.803 119.070 0.112 0.000 2.723 94 H HA 0.426 4.980 4.556 -0.003 0.000 0.294 94 H C -0.898 174.486 175.328 0.094 0.000 1.079 94 H CA -0.758 55.344 56.048 0.090 0.000 1.411 94 H CB 0.424 30.287 29.762 0.168 0.000 1.439 94 H HN 0.251 nan 8.280 nan 0.000 0.474 95 V N 6.883 126.841 119.914 0.074 0.000 2.394 95 V HA 0.163 4.281 4.120 -0.003 0.000 0.282 95 V C -0.067 175.933 176.094 -0.157 0.000 1.031 95 V CA -0.692 61.508 62.300 -0.167 0.000 0.881 95 V CB 1.379 32.888 31.823 -0.524 0.000 0.982 95 V HN 0.503 nan 8.190 nan 0.000 0.451 96 V N 5.455 125.280 119.914 -0.149 0.000 2.513 96 V HA 0.636 4.754 4.120 -0.003 0.000 0.299 96 V C -0.287 175.829 176.094 0.036 0.000 1.035 96 V CA -0.574 61.708 62.300 -0.029 0.000 0.889 96 V CB 1.999 33.842 31.823 0.033 0.000 0.988 96 V HN 0.649 nan 8.190 nan 0.000 0.440 97 V N 6.607 126.572 119.914 0.084 0.000 2.709 97 V HA 0.801 4.919 4.120 -0.003 0.000 0.308 97 V C -1.411 174.784 176.094 0.169 0.000 1.062 97 V CA -0.388 61.948 62.300 0.060 0.000 0.901 97 V CB 1.827 33.650 31.823 -0.001 0.000 1.003 97 V HN 0.890 nan 8.190 nan 0.000 0.425 98 Y N 3.126 123.461 120.300 0.058 0.000 2.634 98 Y HA 0.942 5.490 4.550 -0.004 0.000 0.340 98 Y C -0.841 175.135 175.900 0.128 0.000 1.058 98 Y CA -0.937 57.225 58.100 0.103 0.000 1.081 98 Y CB 1.488 40.023 38.460 0.125 0.000 1.295 98 Y HN 0.781 nan 8.280 nan 0.000 0.487 99 D N -1.300 119.309 120.400 0.349 0.000 2.559 99 D HA 0.502 5.140 4.640 -0.003 0.000 0.250 99 D C -0.189 176.404 176.300 0.488 0.000 1.135 99 D CA -1.109 53.060 54.000 0.281 0.000 0.955 99 D CB 1.719 42.674 40.800 0.259 0.000 1.442 99 D HN 0.949 nan 8.370 nan 0.000 0.471 100 G N -0.355 108.737 108.800 0.488 0.000 3.591 100 G HA2 0.086 4.044 3.960 -0.003 0.000 0.282 100 G HA3 0.086 4.044 3.960 -0.003 0.000 0.282 100 G C -0.246 174.965 174.900 0.518 0.000 1.238 100 G CA -0.336 45.111 45.100 0.578 0.000 0.993 100 G HN 0.544 nan 8.290 nan 0.000 0.542 101 D N 0.105 120.802 120.400 0.495 0.000 2.339 101 D HA 0.029 4.667 4.640 -0.003 0.000 0.245 101 D C 0.368 176.880 176.300 0.354 0.000 1.115 101 D CA -0.444 53.851 54.000 0.493 0.000 0.917 101 D CB 1.245 42.361 40.800 0.526 0.000 1.192 101 D HN -0.079 nan 8.370 nan 0.000 0.428 102 D N 1.852 122.425 120.400 0.289 0.000 2.221 102 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 102 D C 1.157 177.570 176.300 0.188 0.000 0.982 102 D CA 0.666 54.786 54.000 0.200 0.000 0.857 102 D CB 0.126 41.017 40.800 0.151 0.000 0.934 102 D HN 0.212 nan 8.370 nan 0.000 0.475 103 L N -0.754 120.612 121.223 0.238 0.000 2.783 103 L HA 0.345 4.683 4.340 -0.003 0.000 0.236 103 L C 1.388 178.357 176.870 0.166 0.000 1.225 103 L CA 0.397 55.340 54.840 0.172 0.000 1.026 103 L CB -0.038 42.112 42.059 0.151 0.000 1.314 103 L HN 0.180 nan 8.230 nan 0.000 0.489 104 G N -1.005 107.902 108.800 0.179 0.000 2.268 104 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.240 104 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.240 104 G C 0.423 175.453 174.900 0.218 0.000 1.010 104 G CA 0.168 45.346 45.100 0.130 0.000 0.618 104 G HN 0.684 nan 8.290 nan 0.000 0.516 105 S N -1.616 114.272 115.700 0.313 0.000 2.584 105 S HA 0.699 5.167 4.470 -0.003 0.000 0.280 105 S C -0.482 174.443 174.600 0.542 0.000 1.162 105 S CA 0.352 58.765 58.200 0.355 0.000 0.951 105 S CB 1.144 64.474 63.200 0.217 0.000 1.108 105 S HN 0.923 nan 8.310 nan 0.000 0.464 106 F N 3.369 123.550 119.950 0.385 0.000 1.965 106 F HA 0.427 4.953 4.527 -0.002 0.000 0.237 106 F C 0.823 176.782 175.800 0.264 0.000 1.132 106 F CA 0.177 58.408 58.000 0.384 0.000 1.272 106 F CB -0.034 39.198 39.000 0.387 0.000 1.657 106 F HN 0.668 nan 8.300 nan 0.000 0.525 107 Y N 0.843 121.415 120.300 0.453 0.000 2.516 107 Y HA 0.199 4.748 4.550 -0.002 0.000 0.291 107 Y C 2.299 178.287 175.900 0.146 0.000 1.131 107 Y CA 0.890 59.145 58.100 0.260 0.000 1.281 107 Y CB -0.794 37.782 38.460 0.195 0.000 1.013 107 Y HN 0.222 nan 8.280 nan 0.000 0.554 108 A N 0.609 123.569 122.820 0.233 0.000 1.933 108 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 108 A C -0.162 177.485 177.584 0.104 0.000 1.175 108 A CA 1.414 53.531 52.037 0.133 0.000 0.628 108 A CB -1.648 17.422 19.000 0.118 0.000 0.814 108 A HN 0.262 nan 8.150 nan 0.000 0.444 109 P HA -0.179 nan 4.420 nan 0.000 0.218 109 P C 1.635 179.094 177.300 0.266 0.000 1.148 109 P CA 1.515 64.647 63.100 0.054 0.000 0.822 109 P CB -0.020 31.524 31.700 -0.259 0.000 0.784 110 R N 0.105 120.688 120.500 0.139 0.000 2.075 110 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 110 R C 1.800 178.260 176.300 0.266 0.000 1.126 110 R CA 1.785 57.993 56.100 0.180 0.000 0.963 110 R CB -1.583 28.708 30.300 -0.014 0.000 0.858 110 R HN -0.002 nan 8.270 nan 0.000 0.435 111 V N -0.106 119.900 119.914 0.153 0.000 2.548 111 V HA -0.142 3.976 4.120 -0.003 0.000 0.249 111 V C 1.913 178.144 176.094 0.228 0.000 1.055 111 V CA 1.577 63.893 62.300 0.027 0.000 1.065 111 V CB -0.682 31.002 31.823 -0.231 0.000 0.681 111 V HN 0.547 nan 8.190 nan 0.000 0.462 112 W N 0.153 121.508 121.300 0.092 0.000 2.355 112 W HA -0.257 4.401 4.660 -0.003 0.000 0.309 112 W C 2.362 178.966 176.519 0.140 0.000 1.206 112 W CA 1.801 59.208 57.345 0.103 0.000 1.284 112 W CB -0.545 28.923 29.460 0.012 0.000 1.145 112 W HN 0.438 nan 8.180 nan 0.000 0.502 113 W N 0.931 122.186 121.300 -0.076 0.000 2.381 113 W HA -0.167 4.492 4.660 -0.002 0.000 0.301 113 W C 2.362 178.723 176.519 -0.263 0.000 1.205 113 W CA 2.658 59.807 57.345 -0.327 0.000 1.285 113 W CB -0.748 28.649 29.460 -0.106 0.000 1.133 113 W HN -0.119 nan 8.180 nan 0.000 0.521 114 M N -0.582 118.811 119.600 -0.345 0.000 2.108 114 M HA -0.213 4.265 4.480 -0.003 0.000 0.261 114 M C 2.055 177.960 176.300 -0.657 0.000 1.066 114 M CA 1.885 56.787 55.300 -0.664 0.000 1.107 114 M CB -0.890 31.561 32.600 -0.248 0.000 1.356 114 M HN -0.028 nan 8.290 nan 0.000 0.406 115 F N 0.132 119.924 119.950 -0.263 0.000 2.171 115 F HA -0.201 4.324 4.527 -0.004 0.000 0.300 115 F C 2.487 178.188 175.800 -0.166 0.000 1.090 115 F CA 1.576 59.548 58.000 -0.047 0.000 1.293 115 F CB -0.280 38.787 39.000 0.111 0.000 1.013 115 F HN 0.043 nan 8.300 nan 0.000 0.486 116 R N -0.950 119.391 120.500 -0.265 0.000 2.093 116 R HA -0.055 4.283 4.340 -0.003 0.000 0.224 116 R C 2.145 178.171 176.300 -0.457 0.000 1.101 116 R CA 1.033 56.923 56.100 -0.349 0.000 0.979 116 R CB -0.808 29.174 30.300 -0.530 0.000 0.877 116 R HN 0.165 nan 8.270 nan 0.000 0.441 117 V N 0.574 119.972 119.914 -0.860 0.000 3.078 117 V HA -0.109 4.009 4.120 -0.003 0.000 0.265 117 V C 0.408 175.927 176.094 -0.959 0.000 1.122 117 V CA 1.334 63.053 62.300 -0.968 0.000 1.141 117 V CB -0.206 30.670 31.823 -1.579 0.000 0.735 117 V HN 0.157 nan 8.190 nan 0.000 0.498 118 F N 0.640 120.280 119.950 -0.517 0.000 2.668 118 F HA 0.518 5.044 4.527 -0.002 0.000 0.297 118 F C 1.648 177.408 175.800 -0.066 0.000 1.124 118 F CA 0.129 57.928 58.000 -0.336 0.000 1.353 118 F CB 0.050 38.692 39.000 -0.597 0.000 0.992 118 F HN 0.208 nan 8.300 nan 0.000 0.524 119 G N 0.115 108.932 108.800 0.027 0.000 2.148 119 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.254 119 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.254 119 G C -0.007 174.982 174.900 0.149 0.000 0.981 119 G CA 0.086 45.223 45.100 0.062 0.000 0.670 119 G HN 0.525 nan 8.290 nan 0.000 0.528 120 H N 0.354 119.512 119.070 0.147 0.000 2.685 120 H HA 0.547 5.101 4.556 -0.003 0.000 0.286 120 H C 1.779 177.142 175.328 0.059 0.000 1.102 120 H CA -0.242 55.923 56.048 0.196 0.000 1.254 120 H CB 0.389 30.515 29.762 0.607 0.000 1.397 120 H HN 0.385 nan 8.280 nan 0.000 0.473 121 R N 1.751 122.099 120.500 -0.253 0.000 2.148 121 R HA -0.037 4.302 4.340 -0.003 0.000 0.223 121 R C 0.141 176.184 176.300 -0.429 0.000 1.088 121 R CA 1.152 57.102 56.100 -0.250 0.000 0.985 121 R CB -0.233 29.966 30.300 -0.168 0.000 0.880 121 R HN 0.480 nan 8.270 nan 0.000 0.451 122 T N -0.213 113.849 114.554 -0.819 0.000 3.766 122 T HA 0.445 4.793 4.350 -0.003 0.000 0.327 122 T C -0.416 174.116 174.700 -0.279 0.000 1.595 122 T CA -0.625 60.881 62.100 -0.991 0.000 1.204 122 T CB 0.591 68.880 68.868 -0.966 0.000 1.245 122 T HN 0.093 nan 8.240 nan 0.000 0.875 123 V N 1.253 121.185 119.914 0.031 0.000 2.971 123 V HA 0.831 4.949 4.120 -0.003 0.000 0.309 123 V C -1.270 175.116 176.094 0.486 0.000 1.130 123 V CA -0.419 62.025 62.300 0.239 0.000 0.964 123 V CB 2.554 34.411 31.823 0.058 0.000 1.029 123 V HN 0.821 nan 8.190 nan 0.000 0.427 124 S N 3.337 119.288 115.700 0.419 0.000 2.541 124 S HA 0.694 5.162 4.470 -0.003 0.000 0.271 124 S C -1.063 173.612 174.600 0.125 0.000 1.133 124 S CA -0.559 57.801 58.200 0.266 0.000 0.876 124 S CB 1.941 65.273 63.200 0.220 0.000 1.105 124 S HN 0.736 nan 8.310 nan 0.000 0.470 125 V N 2.503 122.387 119.914 -0.050 0.000 2.567 125 V HA 0.382 4.500 4.120 -0.003 0.000 0.289 125 V C 0.045 176.157 176.094 0.031 0.000 1.049 125 V CA -0.781 61.499 62.300 -0.033 0.000 0.969 125 V CB 1.449 33.158 31.823 -0.190 0.000 0.995 125 V HN 0.774 nan 8.190 nan 0.000 0.471 126 L N 4.107 125.405 121.223 0.126 0.000 2.369 126 L HA 0.269 4.607 4.340 -0.003 0.000 0.279 126 L C 0.352 177.312 176.870 0.150 0.000 1.108 126 L CA -0.098 54.845 54.840 0.172 0.000 0.852 126 L CB 0.593 42.792 42.059 0.233 0.000 1.169 126 L HN 0.735 nan 8.230 nan 0.000 0.452 127 N N 3.071 121.866 118.700 0.158 0.000 2.442 127 N HA 0.292 5.030 4.740 -0.003 0.000 0.265 127 N C 0.746 176.381 175.510 0.208 0.000 1.138 127 N CA 1.149 54.312 53.050 0.189 0.000 0.956 127 N CB 1.066 39.693 38.487 0.233 0.000 1.067 127 N HN 0.821 nan 8.380 nan 0.000 0.474 128 G N 1.806 110.567 108.800 -0.065 0.000 2.279 128 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.223 128 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.223 128 G C 0.741 175.570 174.900 -0.119 0.000 1.015 128 G CA 0.254 45.054 45.100 -0.499 0.000 0.621 128 G HN 1.397 nan 8.290 nan 0.000 0.506 129 G N -0.664 108.193 108.800 0.096 0.000 2.692 129 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.248 129 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.248 129 G C 0.577 175.647 174.900 0.282 0.000 1.340 129 G CA 0.357 45.600 45.100 0.238 0.000 0.896 129 G HN 1.334 nan 8.290 nan 0.000 0.570 130 F N 1.343 121.401 119.950 0.179 0.000 2.365 130 F HA 0.029 4.554 4.527 -0.004 0.000 0.300 130 F C 2.773 178.691 175.800 0.197 0.000 1.090 130 F CA 2.052 60.129 58.000 0.129 0.000 1.408 130 F CB -0.144 39.007 39.000 0.252 0.000 1.060 130 F HN 0.544 nan 8.300 nan 0.000 0.534 131 R N 0.236 120.870 120.500 0.222 0.000 2.073 131 R HA -0.201 4.137 4.340 -0.003 0.000 0.234 131 R C 1.653 177.961 176.300 0.013 0.000 1.134 131 R CA 2.235 58.392 56.100 0.094 0.000 0.952 131 R CB -0.485 29.875 30.300 0.099 0.000 0.850 131 R HN 0.271 nan 8.270 nan 0.000 0.433 132 N N -0.249 118.464 118.700 0.021 0.000 2.376 132 N HA -0.114 4.624 4.740 -0.003 0.000 0.177 132 N C 1.176 176.742 175.510 0.094 0.000 1.024 132 N CA 0.699 53.770 53.050 0.034 0.000 0.893 132 N CB -0.210 38.282 38.487 0.010 0.000 0.980 132 N HN 0.332 nan 8.380 nan 0.000 0.439 133 W N 1.148 122.412 121.300 -0.060 0.000 2.321 133 W HA -0.174 4.484 4.660 -0.004 0.000 0.306 133 W C 1.020 177.419 176.519 -0.200 0.000 1.217 133 W CA 0.997 58.311 57.345 -0.051 0.000 1.257 133 W CB -0.314 29.051 29.460 -0.157 0.000 1.145 133 W HN 0.093 nan 8.180 nan 0.000 0.509 134 L N 1.389 122.512 121.223 -0.166 0.000 1.994 134 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 134 L C 2.584 179.344 176.870 -0.184 0.000 1.071 134 L CA 2.086 56.789 54.840 -0.228 0.000 0.745 134 L CB -1.653 40.260 42.059 -0.243 0.000 0.892 134 L HN -0.080 nan 8.230 nan 0.000 0.431 135 K N -0.436 119.889 120.400 -0.126 0.000 2.209 135 K HA -0.170 4.149 4.320 -0.003 0.000 0.204 135 K C 1.653 178.156 176.600 -0.160 0.000 1.048 135 K CA 1.277 57.504 56.287 -0.099 0.000 0.940 135 K CB 0.100 32.581 32.500 -0.033 0.000 0.729 135 K HN 0.395 nan 8.250 nan 0.000 0.451 136 E N -1.284 118.756 120.200 -0.267 0.000 2.478 136 E HA 0.034 4.382 4.350 -0.003 0.000 0.194 136 E C 0.545 176.767 176.600 -0.630 0.000 1.045 136 E CA 0.378 56.510 56.400 -0.446 0.000 0.868 136 E CB 0.543 29.901 29.700 -0.570 0.000 0.885 136 E HN 0.513 nan 8.360 nan 0.000 0.505 137 G N 1.731 110.223 108.800 -0.513 0.000 2.137 137 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.237 137 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.237 137 G C -0.281 174.363 174.900 -0.426 0.000 1.002 137 G CA 0.065 44.932 45.100 -0.388 0.000 0.702 137 G HN 0.424 nan 8.290 nan 0.000 0.515 138 H N 1.276 120.003 119.070 -0.571 0.000 2.607 138 H HA 0.399 4.953 4.556 -0.003 0.000 0.367 138 H C -1.624 173.455 175.328 -0.415 0.000 1.181 138 H CA -0.917 54.666 56.048 -0.774 0.000 1.402 138 H CB 0.874 29.555 29.762 -1.802 0.000 1.474 138 H HN 0.206 nan 8.280 nan 0.000 0.596 139 P HA 0.012 nan 4.420 nan 0.000 0.271 139 P C -0.821 176.740 177.300 0.435 0.000 1.218 139 P CA -0.127 63.094 63.100 0.201 0.000 0.780 139 P CB 1.017 32.813 31.700 0.160 0.000 0.901 140 V N -0.400 119.670 119.914 0.260 0.000 2.962 140 V HA 0.880 4.998 4.120 -0.003 0.000 0.313 140 V C -0.519 175.593 176.094 0.029 0.000 1.099 140 V CA -0.606 61.830 62.300 0.227 0.000 0.971 140 V CB 1.911 33.897 31.823 0.273 0.000 1.028 140 V HN 0.709 nan 8.190 nan 0.000 0.430 141 T N 0.606 115.054 114.554 -0.177 0.000 2.883 141 T HA 0.598 4.946 4.350 -0.003 0.000 0.296 141 T C 0.526 174.917 174.700 -0.515 0.000 1.117 141 T CA -0.015 61.923 62.100 -0.270 0.000 1.006 141 T CB 1.578 70.302 68.868 -0.240 0.000 1.191 141 T HN 1.263 nan 8.240 nan 0.000 0.508 142 S N -1.399 114.148 115.700 -0.256 0.000 2.523 142 S HA 0.183 4.651 4.470 -0.003 0.000 0.217 142 S C 0.200 174.794 174.600 -0.011 0.000 0.996 142 S CA -0.457 57.654 58.200 -0.148 0.000 0.921 142 S CB -0.056 63.104 63.200 -0.068 0.000 0.829 142 S HN 0.595 nan 8.310 nan 0.000 0.495 143 E N 4.041 124.232 120.200 -0.016 0.000 2.354 143 E HA 0.315 4.663 4.350 -0.003 0.000 0.269 143 E C -2.517 174.181 176.600 0.164 0.000 1.036 143 E CA -2.301 54.136 56.400 0.061 0.000 0.876 143 E CB 0.361 30.083 29.700 0.036 0.000 1.009 143 E HN 0.307 nan 8.360 nan 0.000 0.416 144 P HA 0.078 nan 4.420 nan 0.000 0.276 144 P C -0.615 176.758 177.300 0.121 0.000 1.230 144 P CA -0.267 62.902 63.100 0.115 0.000 0.776 144 P CB 0.737 32.480 31.700 0.072 0.000 0.888 145 S N 3.872 119.647 115.700 0.124 0.000 2.465 145 S HA 0.295 4.764 4.470 -0.003 0.000 0.279 145 S C 0.401 175.036 174.600 0.058 0.000 1.201 145 S CA -0.600 57.662 58.200 0.104 0.000 1.053 145 S CB 0.186 63.452 63.200 0.110 0.000 0.953 145 S HN 0.279 nan 8.310 nan 0.000 0.488 146 R N 3.612 124.137 120.500 0.043 0.000 2.587 146 R HA 0.294 4.632 4.340 -0.003 0.000 0.283 146 R C -2.445 173.861 176.300 0.010 0.000 1.472 146 R CA -1.455 54.657 56.100 0.019 0.000 1.578 146 R CB 0.159 30.471 30.300 0.019 0.000 1.130 146 R HN 0.535 nan 8.270 nan 0.000 0.602 147 P HA 0.111 nan 4.420 nan 0.000 0.274 147 P C -0.487 176.804 177.300 -0.015 0.000 1.237 147 P CA -0.506 62.591 63.100 -0.006 0.000 0.793 147 P CB 0.832 32.524 31.700 -0.014 0.000 0.977 148 E N 2.475 122.670 120.200 -0.008 0.000 2.384 148 E HA 0.192 4.540 4.350 -0.003 0.000 0.266 148 E C -2.122 174.464 176.600 -0.024 0.000 1.012 148 E CA -2.023 54.370 56.400 -0.012 0.000 0.901 148 E CB -1.061 28.639 29.700 -0.001 0.000 0.967 148 E HN 0.318 nan 8.360 nan 0.000 0.435 149 P HA 0.149 nan 4.420 nan 0.000 0.268 149 P C -0.946 176.342 177.300 -0.021 0.000 1.205 149 P CA -0.126 62.948 63.100 -0.042 0.000 0.771 149 P CB 1.120 32.790 31.700 -0.049 0.000 0.858 150 A N 3.373 126.183 122.820 -0.016 0.000 2.435 150 A HA 0.708 5.026 4.320 -0.003 0.000 0.296 150 A C -0.719 176.881 177.584 0.027 0.000 1.147 150 A CA -0.735 51.310 52.037 0.013 0.000 0.775 150 A CB 1.122 20.144 19.000 0.035 0.000 1.340 150 A HN 0.388 nan 8.150 nan 0.000 0.427 151 I N 0.878 121.473 120.570 0.042 0.000 2.336 151 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 151 I C -1.039 175.137 176.117 0.098 0.000 0.991 151 I CA -0.217 61.115 61.300 0.053 0.000 1.227 151 I CB 0.787 38.798 38.000 0.018 0.000 1.366 151 I HN 0.585 nan 8.210 nan 0.000 0.466 152 F N 7.140 127.063 119.950 -0.045 0.000 2.520 152 F HA 0.453 4.978 4.527 -0.004 0.000 0.322 152 F C -0.116 175.673 175.800 -0.018 0.000 1.103 152 F CA -0.682 57.297 58.000 -0.034 0.000 0.926 152 F CB 1.409 40.365 39.000 -0.074 0.000 1.154 152 F HN 0.240 nan 8.300 nan 0.000 0.453 153 K N 4.985 125.192 120.400 -0.321 0.000 2.339 153 K HA 0.678 4.996 4.320 -0.003 0.000 0.264 153 K C -1.439 175.093 176.600 -0.113 0.000 0.986 153 K CA -0.394 55.817 56.287 -0.127 0.000 0.866 153 K CB 1.291 33.700 32.500 -0.151 0.000 1.103 153 K HN 0.754 nan 8.250 nan 0.000 0.441 154 A N 3.224 126.151 122.820 0.178 0.000 2.301 154 A HA 0.608 4.926 4.320 -0.003 0.000 0.312 154 A C -0.657 177.040 177.584 0.187 0.000 1.182 154 A CA -0.369 51.846 52.037 0.296 0.000 0.826 154 A CB 0.667 19.803 19.000 0.228 0.000 1.134 154 A HN 0.615 nan 8.150 nan 0.000 0.501 155 T N 3.148 117.823 114.554 0.202 0.000 2.906 155 T HA 0.320 4.668 4.350 -0.003 0.000 0.302 155 T C -0.453 174.325 174.700 0.129 0.000 1.002 155 T CA -0.359 61.820 62.100 0.132 0.000 0.988 155 T CB 0.816 69.720 68.868 0.059 0.000 0.972 155 T HN 0.600 nan 8.240 nan 0.000 0.447 156 L N 4.167 125.466 121.223 0.128 0.000 2.654 156 L HA 0.130 4.468 4.340 -0.003 0.000 0.271 156 L C 0.594 177.400 176.870 -0.106 0.000 1.169 156 L CA 0.502 55.311 54.840 -0.052 0.000 0.947 156 L CB -0.343 41.700 42.059 -0.026 0.000 1.232 156 L HN 0.669 nan 8.230 nan 0.000 0.486 157 N N 3.229 121.818 118.700 -0.185 0.000 2.663 157 N HA 0.049 4.787 4.740 -0.003 0.000 0.250 157 N C 1.213 176.651 175.510 -0.120 0.000 1.129 157 N CA -0.442 52.535 53.050 -0.121 0.000 0.995 157 N CB 0.238 38.649 38.487 -0.127 0.000 1.324 157 N HN 0.658 nan 8.380 nan 0.000 0.512 158 R N 1.842 122.299 120.500 -0.071 0.000 2.249 158 R HA -0.130 4.208 4.340 -0.003 0.000 0.230 158 R C 1.547 177.848 176.300 0.001 0.000 1.121 158 R CA 2.102 58.179 56.100 -0.038 0.000 0.997 158 R CB -0.311 29.978 30.300 -0.019 0.000 0.867 158 R HN 0.507 nan 8.270 nan 0.000 0.465 159 S N -0.802 114.907 115.700 0.016 0.000 2.481 159 S HA -0.040 4.428 4.470 -0.003 0.000 0.231 159 S C 1.376 176.032 174.600 0.092 0.000 0.996 159 S CA 0.521 58.757 58.200 0.060 0.000 0.942 159 S CB -0.032 63.204 63.200 0.061 0.000 0.768 159 S HN 0.272 nan 8.310 nan 0.000 0.520 160 L N 0.522 121.793 121.223 0.079 0.000 2.628 160 L HA 0.578 4.916 4.340 -0.003 0.000 0.229 160 L C -0.177 176.873 176.870 0.299 0.000 1.137 160 L CA 0.213 55.158 54.840 0.174 0.000 0.909 160 L CB 0.029 42.146 42.059 0.096 0.000 1.137 160 L HN 0.431 nan 8.230 nan 0.000 0.470 161 L N -0.572 120.756 121.223 0.176 0.000 2.388 161 L HA 0.618 4.956 4.340 -0.003 0.000 0.264 161 L C -1.066 175.853 176.870 0.082 0.000 0.998 161 L CA -0.258 54.705 54.840 0.203 0.000 0.817 161 L CB 1.507 43.652 42.059 0.144 0.000 1.338 161 L HN -0.259 nan 8.230 nan 0.000 0.414 162 K N 1.971 122.422 120.400 0.086 0.000 2.371 162 K HA 0.636 4.954 4.320 -0.003 0.000 0.251 162 K C -0.635 176.039 176.600 0.124 0.000 0.934 162 K CA -0.505 55.785 56.287 0.004 0.000 0.798 162 K CB 2.066 34.496 32.500 -0.117 0.000 1.204 162 K HN 0.845 nan 8.250 nan 0.000 0.427 163 T N -2.087 112.495 114.554 0.048 0.000 2.923 163 T HA 0.188 4.536 4.350 -0.003 0.000 0.281 163 T C 1.269 175.988 174.700 0.031 0.000 0.995 163 T CA -0.534 61.653 62.100 0.144 0.000 0.985 163 T CB 0.492 69.427 68.868 0.111 0.000 1.114 163 T HN 0.557 nan 8.240 nan 0.000 0.548 164 Y N 1.369 121.724 120.300 0.091 0.000 2.114 164 Y HA -0.154 4.394 4.550 -0.003 0.000 0.282 164 Y C 2.223 178.111 175.900 -0.020 0.000 1.165 164 Y CA 2.246 60.366 58.100 0.033 0.000 1.148 164 Y CB -0.670 37.850 38.460 0.100 0.000 0.972 164 Y HN 0.790 nan 8.280 nan 0.000 0.504 165 E N 0.353 120.452 120.200 -0.168 0.000 2.118 165 E HA -0.242 4.106 4.350 -0.003 0.000 0.195 165 E C 2.172 178.638 176.600 -0.225 0.000 0.992 165 E CA 1.991 58.253 56.400 -0.231 0.000 0.804 165 E CB -0.289 29.394 29.700 -0.029 0.000 0.741 165 E HN 0.686 nan 8.360 nan 0.000 0.458 166 Q N -0.212 119.473 119.800 -0.192 0.000 2.137 166 Q HA -0.030 4.308 4.340 -0.003 0.000 0.198 166 Q C 2.228 178.070 176.000 -0.262 0.000 0.960 166 Q CA 1.058 56.738 55.803 -0.205 0.000 0.847 166 Q CB 0.099 28.709 28.738 -0.214 0.000 0.915 166 Q HN 0.165 nan 8.270 nan 0.000 0.448 167 V N 1.034 120.743 119.914 -0.341 0.000 2.515 167 V HA -0.207 3.911 4.120 -0.003 0.000 0.250 167 V C 2.061 178.053 176.094 -0.171 0.000 1.058 167 V CA 1.131 63.217 62.300 -0.356 0.000 1.064 167 V CB -0.296 31.131 31.823 -0.661 0.000 0.675 167 V HN 0.277 nan 8.190 nan 0.000 0.461 168 L N 0.190 121.324 121.223 -0.150 0.000 2.156 168 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 168 L C 2.303 179.130 176.870 -0.072 0.000 1.095 168 L CA 1.993 56.792 54.840 -0.068 0.000 0.770 168 L CB -0.483 41.336 42.059 -0.401 0.000 0.914 168 L HN 0.360 nan 8.230 nan 0.000 0.439 169 E N -0.747 119.390 120.200 -0.105 0.000 2.152 169 E HA -0.226 4.123 4.350 -0.003 0.000 0.192 169 E C 2.042 178.623 176.600 -0.031 0.000 0.983 169 E CA 1.029 57.394 56.400 -0.059 0.000 0.818 169 E CB -0.190 29.474 29.700 -0.059 0.000 0.758 169 E HN 0.591 nan 8.360 nan 0.000 0.467 170 N N -0.080 118.590 118.700 -0.051 0.000 2.381 170 N HA -0.131 4.607 4.740 -0.003 0.000 0.182 170 N C 1.656 177.172 175.510 0.011 0.000 1.025 170 N CA 0.374 53.417 53.050 -0.011 0.000 0.888 170 N CB 0.044 38.500 38.487 -0.052 0.000 0.965 170 N HN 0.234 nan 8.380 nan 0.000 0.438 171 L N 0.616 121.844 121.223 0.009 0.000 2.265 171 L HA -0.059 4.279 4.340 -0.003 0.000 0.215 171 L C 1.431 178.322 176.870 0.036 0.000 1.117 171 L CA 0.849 55.711 54.840 0.037 0.000 0.782 171 L CB -0.027 42.079 42.059 0.079 0.000 0.914 171 L HN 0.095 nan 8.230 nan 0.000 0.441 172 E N -1.198 119.017 120.200 0.025 0.000 2.476 172 E HA 0.055 4.403 4.350 -0.003 0.000 0.196 172 E C 1.559 178.174 176.600 0.025 0.000 1.029 172 E CA 0.562 56.975 56.400 0.023 0.000 0.896 172 E CB 0.614 30.323 29.700 0.014 0.000 1.012 172 E HN 0.454 nan 8.360 nan 0.000 0.475 173 S N -0.864 114.856 115.700 0.033 0.000 2.663 173 S HA 0.127 4.595 4.470 -0.003 0.000 0.247 173 S C 0.824 175.454 174.600 0.050 0.000 1.074 173 S CA -0.321 57.904 58.200 0.041 0.000 0.955 173 S CB 0.522 63.753 63.200 0.051 0.000 0.901 173 S HN -0.091 nan 8.310 nan 0.000 0.505 174 K N 1.919 122.355 120.400 0.060 0.000 2.975 174 K HA -0.206 4.112 4.320 -0.003 0.000 0.257 174 K C 1.019 177.661 176.600 0.071 0.000 1.005 174 K CA 0.983 57.310 56.287 0.067 0.000 0.738 174 K CB -1.568 30.959 32.500 0.046 0.000 1.236 174 K HN 0.803 nan 8.250 nan 0.000 0.483 175 R N -1.115 119.450 120.500 0.109 0.000 2.276 175 R HA 0.071 4.409 4.340 -0.003 0.000 0.203 175 R C -0.008 176.301 176.300 0.014 0.000 1.017 175 R CA 0.650 56.794 56.100 0.074 0.000 1.010 175 R CB 0.176 30.554 30.300 0.130 0.000 0.900 175 R HN 0.089 nan 8.270 nan 0.000 0.469 176 F N 1.196 121.140 119.950 -0.011 0.000 2.565 176 F HA 0.357 4.882 4.527 -0.003 0.000 0.313 176 F C -0.310 175.488 175.800 -0.004 0.000 1.091 176 F CA -1.129 56.865 58.000 -0.010 0.000 0.915 176 F CB 2.305 41.295 39.000 -0.017 0.000 1.208 176 F HN -0.160 nan 8.300 nan 0.000 0.453 177 Q N 2.538 122.432 119.800 0.157 0.000 2.259 177 Q HA 0.545 4.883 4.340 -0.003 0.000 0.249 177 Q C -1.342 174.741 176.000 0.139 0.000 0.914 177 Q CA -0.787 55.085 55.803 0.115 0.000 0.904 177 Q CB 1.961 30.746 28.738 0.079 0.000 1.213 177 Q HN 0.440 nan 8.270 nan 0.000 0.428 178 L N 2.964 124.250 121.223 0.104 0.000 2.325 178 L HA 0.515 4.853 4.340 -0.003 0.000 0.281 178 L C -1.519 175.406 176.870 0.092 0.000 1.004 178 L CA -0.568 54.323 54.840 0.086 0.000 0.823 178 L CB 1.748 43.832 42.059 0.043 0.000 1.236 178 L HN 0.422 nan 8.230 nan 0.000 0.415 179 V N 4.107 124.078 119.914 0.096 0.000 2.604 179 V HA 0.502 4.620 4.120 -0.003 0.000 0.305 179 V C -0.789 175.352 176.094 0.077 0.000 1.043 179 V CA -0.746 61.607 62.300 0.088 0.000 0.888 179 V CB 1.838 33.740 31.823 0.132 0.000 0.995 179 V HN 0.710 nan 8.190 nan 0.000 0.429 180 D N 2.300 122.728 120.400 0.047 0.000 2.308 180 D HA 0.287 4.925 4.640 -0.003 0.000 0.242 180 D C 0.659 176.963 176.300 0.007 0.000 1.059 180 D CA -0.190 53.844 54.000 0.057 0.000 0.830 180 D CB 2.268 43.164 40.800 0.160 0.000 1.161 180 D HN 0.605 nan 8.370 nan 0.000 0.494 181 S N 2.850 118.574 115.700 0.041 0.000 2.557 181 S HA 0.200 4.668 4.470 -0.003 0.000 0.223 181 S C 0.886 175.563 174.600 0.128 0.000 0.969 181 S CA -0.505 57.747 58.200 0.086 0.000 0.927 181 S CB 0.345 63.620 63.200 0.124 0.000 0.806 181 S HN 0.334 nan 8.310 nan 0.000 0.489 182 R N 1.399 121.943 120.500 0.075 0.000 2.707 182 R HA 0.550 4.888 4.340 -0.003 0.000 0.270 182 R C 0.478 176.827 176.300 0.082 0.000 1.083 182 R CA 0.130 56.296 56.100 0.109 0.000 1.182 182 R CB 0.219 30.559 30.300 0.067 0.000 1.084 182 R HN 0.379 nan 8.270 nan 0.000 0.528 183 A N 1.609 124.490 122.820 0.101 0.000 2.540 183 A HA -0.086 4.232 4.320 -0.003 0.000 0.239 183 A C 1.300 178.898 177.584 0.024 0.000 1.061 183 A CA -0.007 52.049 52.037 0.032 0.000 0.758 183 A CB 0.399 19.432 19.000 0.054 0.000 0.991 183 A HN 0.954 nan 8.150 nan 0.000 0.502 184 Q N 2.326 122.113 119.800 -0.023 0.000 2.156 184 Q HA -0.257 4.081 4.340 -0.003 0.000 0.211 184 Q C 1.847 177.898 176.000 0.085 0.000 0.995 184 Q CA 2.531 58.336 55.803 0.004 0.000 0.877 184 Q CB -0.451 28.260 28.738 -0.045 0.000 0.920 184 Q HN 0.991 nan 8.270 nan 0.000 0.416 185 G N 0.214 109.043 108.800 0.047 0.000 2.422 185 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 185 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 185 G C 1.462 176.384 174.900 0.037 0.000 1.146 185 G CA 0.703 45.830 45.100 0.044 0.000 0.769 185 G HN 0.327 nan 8.290 nan 0.000 0.547 186 R N -1.190 119.330 120.500 0.033 0.000 2.073 186 R HA 0.001 4.339 4.340 -0.003 0.000 0.229 186 R C 2.293 178.547 176.300 -0.076 0.000 1.120 186 R CA 1.065 57.153 56.100 -0.021 0.000 0.967 186 R CB -0.490 29.807 30.300 -0.006 0.000 0.862 186 R HN 0.508 nan 8.270 nan 0.000 0.436 187 Y N 1.277 121.494 120.300 -0.137 0.000 2.224 187 Y HA -0.151 4.398 4.550 -0.002 0.000 0.289 187 Y C 1.641 177.516 175.900 -0.042 0.000 1.146 187 Y CA 1.451 59.460 58.100 -0.153 0.000 1.182 187 Y CB -0.053 38.309 38.460 -0.163 0.000 0.983 187 Y HN -0.047 nan 8.280 nan 0.000 0.524 188 L N -0.461 120.754 121.223 -0.013 0.000 2.418 188 L HA 0.170 4.508 4.340 -0.003 0.000 0.218 188 L C 1.780 178.643 176.870 -0.011 0.000 1.125 188 L CA 0.746 55.573 54.840 -0.022 0.000 0.835 188 L CB -0.526 41.576 42.059 0.070 0.000 0.953 188 L HN 0.486 nan 8.230 nan 0.000 0.454 189 G N 0.081 108.859 108.800 -0.037 0.000 2.137 189 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.237 189 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.237 189 G C 0.764 175.678 174.900 0.023 0.000 1.002 189 G CA 0.599 45.693 45.100 -0.011 0.000 0.702 189 G HN 0.368 nan 8.290 nan 0.000 0.515 190 T N -3.812 110.755 114.554 0.022 0.000 3.015 190 T HA 0.407 4.755 4.350 -0.003 0.000 0.250 190 T C 0.803 175.519 174.700 0.027 0.000 1.057 190 T CA 0.616 62.733 62.100 0.029 0.000 1.066 190 T CB 0.647 69.533 68.868 0.031 0.000 0.959 190 T HN 0.248 nan 8.240 nan 0.000 0.488 191 Q N 2.163 121.976 119.800 0.022 0.000 2.266 191 Q HA 0.489 4.828 4.340 -0.003 0.000 0.261 191 Q C -2.673 173.339 176.000 0.019 0.000 0.985 191 Q CA -2.658 53.160 55.803 0.025 0.000 0.873 191 Q CB 2.077 30.832 28.738 0.029 0.000 1.306 191 Q HN 0.230 nan 8.270 nan 0.000 0.447 192 P HA 0.122 nan 4.420 nan 0.000 0.274 192 P C -0.466 176.855 177.300 0.035 0.000 1.246 192 P CA -0.359 62.756 63.100 0.026 0.000 0.795 192 P CB 0.999 32.719 31.700 0.034 0.000 1.006 193 E N 2.138 122.359 120.200 0.036 0.000 2.259 193 E HA 0.228 4.576 4.350 -0.003 0.000 0.281 193 E C -1.676 174.981 176.600 0.095 0.000 1.037 193 E CA -1.578 54.866 56.400 0.074 0.000 0.854 193 E CB 0.025 29.786 29.700 0.102 0.000 1.051 193 E HN 0.395 nan 8.360 nan 0.000 0.409 194 P HA 0.069 nan 4.420 nan 0.000 0.274 194 P C -0.185 177.200 177.300 0.141 0.000 1.237 194 P CA -0.219 62.954 63.100 0.122 0.000 0.793 194 P CB 0.558 32.339 31.700 0.135 0.000 0.977 195 D N -0.899 119.577 120.400 0.127 0.000 2.689 195 D HA -0.125 4.513 4.640 -0.003 0.000 0.237 195 D C -0.881 175.511 176.300 0.153 0.000 1.148 195 D CA 1.566 55.647 54.000 0.136 0.000 0.656 195 D CB -1.367 39.531 40.800 0.162 0.000 1.050 195 D HN 0.715 nan 8.370 nan 0.000 0.426 196 A N -1.114 121.792 122.820 0.143 0.000 2.612 196 A HA 0.722 5.040 4.320 -0.003 0.000 0.293 196 A C -1.148 176.500 177.584 0.107 0.000 1.075 196 A CA -0.414 51.721 52.037 0.164 0.000 0.680 196 A CB 1.998 21.116 19.000 0.196 0.000 1.279 196 A HN 0.405 nan 8.150 nan 0.000 0.411 197 V N 0.821 120.797 119.914 0.104 0.000 2.525 197 V HA 0.665 4.783 4.120 -0.003 0.000 0.299 197 V C 1.021 177.152 176.094 0.061 0.000 1.034 197 V CA 0.571 62.915 62.300 0.072 0.000 0.863 197 V CB 0.920 32.788 31.823 0.074 0.000 0.999 197 V HN 2.507 nan 8.190 nan 0.000 0.423 198 G N 4.104 112.921 108.800 0.028 0.000 2.199 198 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.254 198 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.254 198 G C -0.218 174.612 174.900 -0.116 0.000 0.982 198 G CA 0.321 45.435 45.100 0.023 0.000 0.632 198 G HN 0.911 nan 8.290 nan 0.000 0.529 199 L N 2.582 123.649 121.223 -0.260 0.000 2.260 199 L HA 0.621 4.959 4.340 -0.003 0.000 0.289 199 L C -0.279 176.223 176.870 -0.614 0.000 1.057 199 L CA -0.997 53.392 54.840 -0.753 0.000 0.811 199 L CB 0.634 42.427 42.059 -0.443 0.000 1.184 199 L HN 0.112 nan 8.230 nan 0.000 0.429 200 D N 2.700 122.558 120.400 -0.903 0.000 2.313 200 D HA 0.295 4.933 4.640 -0.003 0.000 0.247 200 D C 0.032 176.294 176.300 -0.063 0.000 1.094 200 D CA 0.010 53.853 54.000 -0.262 0.000 0.925 200 D CB 1.310 42.142 40.800 0.054 0.000 1.188 200 D HN 0.673 nan 8.370 nan 0.000 0.430 201 S N -0.550 115.143 115.700 -0.012 0.000 2.693 201 S HA 0.829 5.297 4.470 -0.003 0.000 0.276 201 S C 0.472 174.951 174.600 -0.201 0.000 1.192 201 S CA -0.205 57.908 58.200 -0.145 0.000 0.994 201 S CB 1.873 65.005 63.200 -0.113 0.000 1.012 201 S HN 0.801 nan 8.310 nan 0.000 0.550 202 G N 0.044 108.503 108.800 -0.568 0.000 2.350 202 G HA2 0.389 4.347 3.960 -0.003 0.000 0.282 202 G HA3 0.389 4.347 3.960 -0.003 0.000 0.282 202 G C -1.422 172.949 174.900 -0.881 0.000 1.314 202 G CA -0.406 44.427 45.100 -0.446 0.000 0.915 202 G HN 1.576 nan 8.290 nan 0.000 0.499 203 H N -1.460 117.269 119.070 -0.568 0.000 3.017 203 H HA 0.611 5.166 4.556 -0.001 0.000 0.346 203 H C -0.933 174.411 175.328 0.027 0.000 1.286 203 H CA -1.006 54.759 56.048 -0.471 0.000 1.120 203 H CB 1.150 30.504 29.762 -0.680 0.000 1.860 203 H HN 0.615 nan 8.280 nan 0.000 0.542 204 I N 2.194 122.834 120.570 0.116 0.000 2.533 204 I HA 0.081 4.249 4.170 -0.003 0.000 0.284 204 I C 1.100 177.273 176.117 0.093 0.000 1.109 204 I CA -0.041 61.282 61.300 0.039 0.000 1.412 204 I CB 0.264 38.040 38.000 -0.372 0.000 1.396 204 I HN 0.266 nan 8.210 nan 0.000 0.543 205 R N 4.476 125.033 120.500 0.094 0.000 2.523 205 R HA 0.053 4.391 4.340 -0.003 0.000 0.281 205 R C 1.217 177.587 176.300 0.116 0.000 0.969 205 R CA 1.195 57.350 56.100 0.092 0.000 1.093 205 R CB 0.036 30.383 30.300 0.079 0.000 0.917 205 R HN 1.053 nan 8.270 nan 0.000 0.408 206 G N 1.748 110.639 108.800 0.152 0.000 2.176 206 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 206 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 206 G C -0.036 174.947 174.900 0.140 0.000 0.979 206 G CA 0.176 45.349 45.100 0.123 0.000 0.641 206 G HN 0.579 nan 8.290 nan 0.000 0.530 207 S N -0.274 115.551 115.700 0.209 0.000 2.564 207 S HA 0.560 5.029 4.470 -0.003 0.000 0.278 207 S C 0.483 175.209 174.600 0.210 0.000 1.333 207 S CA -0.226 58.105 58.200 0.218 0.000 1.048 207 S CB 2.312 65.710 63.200 0.330 0.000 0.900 207 S HN 0.638 nan 8.310 nan 0.000 0.505 208 V N 2.874 122.847 119.914 0.098 0.000 2.630 208 V HA 0.412 4.530 4.120 -0.003 0.000 0.305 208 V C 0.026 175.990 176.094 -0.218 0.000 1.046 208 V CA -0.913 61.374 62.300 -0.022 0.000 0.934 208 V CB 1.889 33.717 31.823 0.008 0.000 1.003 208 V HN 0.829 nan 8.190 nan 0.000 0.451 209 N N 3.679 122.053 118.700 -0.543 0.000 2.408 209 N HA 0.531 5.269 4.740 -0.003 0.000 0.280 209 N C -0.894 174.378 175.510 -0.396 0.000 1.002 209 N CA -0.280 52.316 53.050 -0.756 0.000 0.907 209 N CB 1.120 38.682 38.487 -1.541 0.000 1.161 209 N HN 0.620 nan 8.380 nan 0.000 0.488 210 M N 4.322 123.776 119.600 -0.243 0.000 1.998 210 M HA 0.319 4.797 4.480 -0.003 0.000 0.289 210 M C -2.410 173.787 176.300 -0.172 0.000 0.886 210 M CA -1.735 53.441 55.300 -0.206 0.000 0.853 210 M CB 1.832 34.392 32.600 -0.067 0.000 1.462 210 M HN 0.250 nan 8.290 nan 0.000 0.375 211 P HA -0.106 nan 4.420 nan 0.000 0.258 211 P C 0.441 177.601 177.300 -0.233 0.000 1.172 211 P CA 0.252 63.240 63.100 -0.187 0.000 0.762 211 P CB 0.072 31.624 31.700 -0.248 0.000 0.764 212 F N 4.451 124.314 119.950 -0.145 0.000 2.216 212 F HA -0.189 4.336 4.527 -0.003 0.000 0.300 212 F C 1.675 177.414 175.800 -0.102 0.000 1.085 212 F CA 1.023 58.995 58.000 -0.046 0.000 1.326 212 F CB -1.305 37.510 39.000 -0.310 0.000 1.027 212 F HN 0.134 nan 8.300 nan 0.000 0.497 213 M N 0.686 119.477 119.600 -1.348 0.000 2.358 213 M HA -0.099 4.379 4.480 -0.003 0.000 0.264 213 M C 0.619 176.664 176.300 -0.426 0.000 1.064 213 M CA 1.538 56.290 55.300 -0.914 0.000 1.093 213 M CB -1.753 30.364 32.600 -0.805 0.000 1.401 213 M HN 0.221 nan 8.290 nan 0.000 0.440 214 N N 0.799 119.218 118.700 -0.469 0.000 2.521 214 N HA 0.030 4.768 4.740 -0.003 0.000 0.188 214 N C 0.824 176.076 175.510 -0.430 0.000 1.146 214 N CA 0.731 53.523 53.050 -0.431 0.000 0.893 214 N CB -0.477 37.702 38.487 -0.513 0.000 0.975 214 N HN 0.405 nan 8.380 nan 0.000 0.451 215 F N 0.374 120.268 119.950 -0.094 0.000 2.789 215 F HA 0.246 4.771 4.527 -0.003 0.000 0.300 215 F C 0.817 176.633 175.800 0.026 0.000 1.132 215 F CA 0.095 58.084 58.000 -0.019 0.000 1.404 215 F CB 0.030 39.062 39.000 0.055 0.000 1.114 215 F HN -0.134 nan 8.300 nan 0.000 0.584 216 L N -0.297 121.007 121.223 0.134 0.000 2.334 216 L HA 0.448 4.787 4.340 -0.003 0.000 0.273 216 L C 0.544 177.456 176.870 0.070 0.000 1.013 216 L CA -1.005 53.910 54.840 0.126 0.000 0.816 216 L CB 1.683 43.818 42.059 0.126 0.000 1.278 216 L HN -0.074 nan 8.230 nan 0.000 0.431 217 T N -3.080 111.541 114.554 0.113 0.000 2.849 217 T HA 0.135 4.483 4.350 -0.003 0.000 0.284 217 T C 0.945 175.697 174.700 0.087 0.000 1.004 217 T CA -0.520 61.640 62.100 0.100 0.000 1.021 217 T CB 1.064 70.028 68.868 0.161 0.000 1.013 217 T HN 0.810 nan 8.240 nan 0.000 0.527 218 E N 0.283 120.522 120.200 0.066 0.000 2.331 218 E HA -0.197 4.151 4.350 -0.003 0.000 0.199 218 E C 0.840 177.486 176.600 0.076 0.000 1.008 218 E CA 1.162 57.595 56.400 0.055 0.000 0.843 218 E CB -0.242 29.482 29.700 0.039 0.000 0.761 218 E HN 0.629 nan 8.360 nan 0.000 0.507 219 D N 0.342 120.819 120.400 0.127 0.000 2.277 219 D HA -0.006 4.632 4.640 -0.003 0.000 0.208 219 D C 1.322 177.618 176.300 -0.007 0.000 0.962 219 D CA 1.318 55.408 54.000 0.150 0.000 0.865 219 D CB 0.602 41.635 40.800 0.389 0.000 0.939 219 D HN 0.491 nan 8.370 nan 0.000 0.510 220 G N 0.073 108.864 108.800 -0.014 0.000 2.168 220 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.197 220 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.197 220 G C -0.007 174.749 174.900 -0.241 0.000 0.997 220 G CA -0.554 44.467 45.100 -0.132 0.000 0.658 220 G HN 0.160 nan 8.290 nan 0.000 0.513 221 F N 0.728 120.736 119.950 0.097 0.000 2.440 221 F HA 0.693 5.217 4.527 -0.004 0.000 0.328 221 F C 0.757 176.608 175.800 0.086 0.000 1.070 221 F CA -1.039 57.014 58.000 0.089 0.000 1.011 221 F CB 1.155 40.197 39.000 0.070 0.000 1.226 221 F HN 0.047 nan 8.300 nan 0.000 0.491 222 E N 1.823 122.183 120.200 0.268 0.000 2.392 222 E HA 0.099 4.447 4.350 -0.003 0.000 0.264 222 E C -0.680 176.026 176.600 0.177 0.000 1.024 222 E CA -0.106 56.403 56.400 0.182 0.000 0.903 222 E CB 0.514 30.280 29.700 0.111 0.000 0.963 222 E HN 0.374 nan 8.360 nan 0.000 0.432 223 K N 1.749 122.244 120.400 0.158 0.000 2.276 223 K HA 0.133 4.451 4.320 -0.003 0.000 0.259 223 K C 0.033 176.694 176.600 0.101 0.000 1.001 223 K CA -0.074 56.286 56.287 0.120 0.000 0.927 223 K CB 0.505 33.071 32.500 0.110 0.000 0.969 223 K HN 0.733 nan 8.250 nan 0.000 0.490 224 S N 1.296 117.039 115.700 0.071 0.000 2.573 224 S HA 0.041 4.509 4.470 -0.003 0.000 0.277 224 S C -1.910 172.732 174.600 0.071 0.000 1.346 224 S CA -1.088 57.145 58.200 0.056 0.000 1.034 224 S CB 0.733 63.954 63.200 0.035 0.000 0.879 224 S HN 0.346 nan 8.310 nan 0.000 0.528 225 P HA -0.157 nan 4.420 nan 0.000 0.217 225 P C 1.440 178.789 177.300 0.081 0.000 1.148 225 P CA 1.433 64.579 63.100 0.076 0.000 0.828 225 P CB 0.054 31.783 31.700 0.049 0.000 0.783 226 E N -0.009 120.226 120.200 0.059 0.000 2.051 226 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 226 E C 1.787 178.424 176.600 0.062 0.000 0.991 226 E CA 1.227 57.658 56.400 0.051 0.000 0.799 226 E CB -0.182 29.538 29.700 0.033 0.000 0.748 226 E HN 0.307 nan 8.360 nan 0.000 0.449 227 E N 0.221 120.457 120.200 0.060 0.000 2.106 227 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 227 E C 2.286 178.934 176.600 0.079 0.000 0.984 227 E CA 0.786 57.218 56.400 0.054 0.000 0.806 227 E CB -0.008 29.718 29.700 0.042 0.000 0.750 227 E HN 0.299 nan 8.360 nan 0.000 0.458 228 L N 0.738 122.044 121.223 0.138 0.000 2.046 228 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 228 L C 2.750 179.800 176.870 0.301 0.000 1.077 228 L CA 0.989 55.963 54.840 0.223 0.000 0.747 228 L CB -0.450 41.780 42.059 0.285 0.000 0.896 228 L HN 0.072 nan 8.230 nan 0.000 0.432 229 R N 0.694 121.357 120.500 0.270 0.000 2.073 229 R HA -0.185 4.153 4.340 -0.003 0.000 0.234 229 R C 2.262 178.693 176.300 0.219 0.000 1.134 229 R CA 1.678 57.945 56.100 0.278 0.000 0.952 229 R CB -0.264 30.123 30.300 0.145 0.000 0.850 229 R HN 0.361 nan 8.270 nan 0.000 0.433 230 A N 0.721 123.614 122.820 0.122 0.000 1.969 230 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 230 A C 2.247 179.852 177.584 0.036 0.000 1.169 230 A CA 1.355 53.432 52.037 0.067 0.000 0.635 230 A CB -0.346 18.674 19.000 0.033 0.000 0.810 230 A HN 0.337 nan 8.150 nan 0.000 0.445 231 M N -1.841 117.756 119.600 -0.006 0.000 2.099 231 M HA -0.075 4.403 4.480 -0.003 0.000 0.262 231 M C 1.938 178.157 176.300 -0.135 0.000 1.067 231 M CA 1.541 56.761 55.300 -0.132 0.000 1.124 231 M CB -0.457 31.987 32.600 -0.260 0.000 1.353 231 M HN 0.450 nan 8.290 nan 0.000 0.410 232 F N 0.775 120.774 119.950 0.081 0.000 2.095 232 F HA -0.214 4.309 4.527 -0.007 0.000 0.298 232 F C 2.400 178.219 175.800 0.031 0.000 1.104 232 F CA 1.575 59.617 58.000 0.069 0.000 1.232 232 F CB -0.712 38.333 39.000 0.075 0.000 0.987 232 F HN 0.194 nan 8.300 nan 0.000 0.475 233 E N -0.145 120.180 120.200 0.208 0.000 2.110 233 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 233 E C 2.385 179.018 176.600 0.056 0.000 0.988 233 E CA 0.943 57.409 56.400 0.110 0.000 0.804 233 E CB -0.322 29.429 29.700 0.085 0.000 0.745 233 E HN 0.385 nan 8.360 nan 0.000 0.458 234 A N 1.418 124.253 122.820 0.025 0.000 1.930 234 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 234 A C 1.851 179.429 177.584 -0.011 0.000 1.175 234 A CA 1.057 53.090 52.037 -0.007 0.000 0.627 234 A CB -0.064 18.913 19.000 -0.039 0.000 0.815 234 A HN -0.037 nan 8.150 nan 0.000 0.443 235 K N -0.835 119.559 120.400 -0.010 0.000 2.487 235 K HA 0.049 4.367 4.320 -0.003 0.000 0.192 235 K C -0.132 176.486 176.600 0.030 0.000 1.027 235 K CA 0.415 56.696 56.287 -0.010 0.000 1.054 235 K CB 0.100 32.583 32.500 -0.030 0.000 0.824 235 K HN 0.371 nan 8.250 nan 0.000 0.510 236 K N -0.265 120.164 120.400 0.049 0.000 3.160 236 K HA -0.121 4.197 4.320 -0.003 0.000 0.280 236 K C -0.657 175.988 176.600 0.074 0.000 1.154 236 K CA 0.324 56.644 56.287 0.054 0.000 0.822 236 K CB -2.091 30.429 32.500 0.033 0.000 1.239 236 K HN -0.064 nan 8.250 nan 0.000 0.489 237 V N 1.446 121.437 119.914 0.128 0.000 2.408 237 V HA 0.096 4.215 4.120 -0.003 0.000 0.267 237 V C 0.449 176.605 176.094 0.104 0.000 1.047 237 V CA -0.619 61.772 62.300 0.152 0.000 0.937 237 V CB 1.288 33.297 31.823 0.310 0.000 0.999 237 V HN 0.177 nan 8.190 nan 0.000 0.472 238 D N 4.617 125.040 120.400 0.037 0.000 2.339 238 D HA 0.196 4.834 4.640 -0.003 0.000 0.241 238 D C 0.746 177.009 176.300 -0.062 0.000 1.183 238 D CA -0.100 53.895 54.000 -0.008 0.000 0.859 238 D CB 1.253 42.044 40.800 -0.014 0.000 1.067 238 D HN 0.457 nan 8.370 nan 0.000 0.484 239 L N 3.035 124.197 121.223 -0.101 0.000 2.650 239 L HA -0.001 4.337 4.340 -0.003 0.000 0.235 239 L C 1.903 178.694 176.870 -0.131 0.000 1.149 239 L CA 0.657 55.391 54.840 -0.176 0.000 0.887 239 L CB -0.222 41.691 42.059 -0.245 0.000 1.021 239 L HN 0.476 nan 8.230 nan 0.000 0.441 240 T N -4.992 109.504 114.554 -0.097 0.000 3.069 240 T HA 0.157 4.505 4.350 -0.003 0.000 0.252 240 T C 0.736 175.374 174.700 -0.103 0.000 1.053 240 T CA -0.239 61.806 62.100 -0.091 0.000 0.964 240 T CB 0.277 69.103 68.868 -0.071 0.000 1.005 240 T HN 0.059 nan 8.240 nan 0.000 0.532 241 K N 1.673 122.007 120.400 -0.111 0.000 2.221 241 K HA 0.518 4.836 4.320 -0.003 0.000 0.243 241 K C -2.969 173.520 176.600 -0.185 0.000 0.968 241 K CA -2.685 53.517 56.287 -0.142 0.000 0.846 241 K CB 1.267 33.701 32.500 -0.111 0.000 1.141 241 K HN -0.068 nan 8.250 nan 0.000 0.434 242 P HA -0.043 nan 4.420 nan 0.000 0.261 242 P C -1.156 176.041 177.300 -0.170 0.000 1.173 242 P CA 0.423 63.220 63.100 -0.505 0.000 0.760 242 P CB 0.384 31.243 31.700 -1.401 0.000 0.783 243 L N 4.229 125.497 121.223 0.075 0.000 2.455 243 L HA 0.558 4.896 4.340 -0.003 0.000 0.264 243 L C -1.209 175.822 176.870 0.269 0.000 0.968 243 L CA -0.747 54.192 54.840 0.166 0.000 0.827 243 L CB 1.468 43.562 42.059 0.058 0.000 1.317 243 L HN 0.234 nan 8.230 nan 0.000 0.407 244 I N 3.880 124.588 120.570 0.230 0.000 2.433 244 I HA 0.613 4.782 4.170 -0.003 0.000 0.292 244 I C -0.066 176.102 176.117 0.086 0.000 1.001 244 I CA -0.451 60.925 61.300 0.126 0.000 1.119 244 I CB 2.034 40.054 38.000 0.032 0.000 1.289 244 I HN 0.653 nan 8.210 nan 0.000 0.438 245 A N 4.211 127.057 122.820 0.044 0.000 2.325 245 A HA 0.886 5.204 4.320 -0.003 0.000 0.333 245 A C -0.312 177.278 177.584 0.009 0.000 1.155 245 A CA -0.377 51.678 52.037 0.030 0.000 0.814 245 A CB 1.790 20.788 19.000 -0.003 0.000 1.206 245 A HN 0.662 nan 8.150 nan 0.000 0.482 249 K N -0.841 119.553 120.400 -0.011 0.000 2.665 249 K HA 0.452 4.771 4.320 -0.003 0.000 0.194 249 K C 0.433 176.944 176.600 -0.148 0.000 1.135 249 K CA 0.026 56.271 56.287 -0.070 0.000 1.089 249 K CB 1.221 33.669 32.500 -0.086 0.000 0.817 249 K HN 0.400 nan 8.250 nan 0.000 0.506 250 G N 0.752 109.436 108.800 -0.193 0.000 2.143 250 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.248 250 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.248 250 G C 0.571 175.288 174.900 -0.306 0.000 0.991 250 G CA 0.419 45.355 45.100 -0.273 0.000 0.689 250 G HN 0.174 nan 8.290 nan 0.000 0.522 251 V N 0.634 120.368 119.914 -0.299 0.000 2.502 251 V HA 0.023 4.141 4.120 -0.003 0.000 0.234 251 V C 2.891 178.739 176.094 -0.410 0.000 1.072 251 V CA 2.720 64.782 62.300 -0.397 0.000 1.094 251 V CB -0.600 30.878 31.823 -0.574 0.000 0.761 251 V HN 0.776 nan 8.190 nan 0.000 0.489 252 T N -0.776 113.453 114.554 -0.541 0.000 3.113 252 T HA 0.018 4.366 4.350 -0.003 0.000 0.263 252 T C 1.691 176.211 174.700 -0.299 0.000 1.143 252 T CA 1.143 62.823 62.100 -0.701 0.000 1.090 252 T CB -0.215 67.804 68.868 -1.414 0.000 0.922 252 T HN 0.394 nan 8.240 nan 0.000 0.521 253 A N 0.529 123.211 122.820 -0.230 0.000 2.015 253 A HA 0.019 4.337 4.320 -0.003 0.000 0.219 253 A C 2.545 180.058 177.584 -0.118 0.000 1.163 253 A CA 1.138 53.090 52.037 -0.141 0.000 0.646 253 A CB -1.310 17.576 19.000 -0.190 0.000 0.806 253 A HN 0.723 nan 8.150 nan 0.000 0.448 254 C N -1.279 117.932 119.300 -0.148 0.000 2.437 254 C HA -0.009 4.449 4.460 -0.003 0.000 0.283 254 C C 2.338 177.345 174.990 0.029 0.000 1.424 254 C CA 0.831 59.813 59.018 -0.061 0.000 1.782 254 C CB -1.775 25.959 27.740 -0.010 0.000 1.833 254 C HN 0.723 nan 8.230 nan 0.000 0.532 255 H N 0.485 119.485 119.070 -0.117 0.000 2.423 255 H HA 0.035 4.588 4.556 -0.004 0.000 0.297 255 H C 2.058 177.203 175.328 -0.305 0.000 1.075 255 H CA 1.331 57.295 56.048 -0.140 0.000 1.342 255 H CB -0.185 29.587 29.762 0.017 0.000 1.395 255 H HN 0.442 nan 8.280 nan 0.000 0.530 256 I N -0.198 120.338 120.570 -0.057 0.000 2.353 256 I HA -0.196 3.973 4.170 -0.003 0.000 0.248 256 I C 2.529 178.656 176.117 0.017 0.000 1.119 256 I CA 0.879 62.128 61.300 -0.084 0.000 1.417 256 I CB -0.245 37.832 38.000 0.129 0.000 1.078 256 I HN 0.271 nan 8.210 nan 0.000 0.421 257 A N 0.695 123.553 122.820 0.063 0.000 1.933 257 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 257 A C 2.373 180.113 177.584 0.260 0.000 1.175 257 A CA 1.330 53.481 52.037 0.189 0.000 0.628 257 A CB -0.721 18.431 19.000 0.254 0.000 0.814 257 A HN 0.410 nan 8.150 nan 0.000 0.444 258 L N -0.925 120.318 121.223 0.033 0.000 2.027 258 L HA -0.136 4.202 4.340 -0.003 0.000 0.206 258 L C 2.984 179.771 176.870 -0.140 0.000 1.074 258 L CA 1.296 55.948 54.840 -0.313 0.000 0.745 258 L CB -0.513 41.175 42.059 -0.618 0.000 0.898 258 L HN 0.444 nan 8.230 nan 0.000 0.433 259 A N -0.140 122.567 122.820 -0.188 0.000 1.883 259 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 259 A C 2.402 180.061 177.584 0.125 0.000 1.186 259 A CA 1.853 53.825 52.037 -0.109 0.000 0.624 259 A CB -0.803 17.885 19.000 -0.520 0.000 0.822 259 A HN 0.527 nan 8.150 nan 0.000 0.444 260 A N -2.011 120.858 122.820 0.081 0.000 1.969 260 A HA -0.080 4.238 4.320 -0.003 0.000 0.218 260 A C 2.119 179.704 177.584 0.002 0.000 1.169 260 A CA 1.579 53.537 52.037 -0.131 0.000 0.635 260 A CB -0.729 18.135 19.000 -0.226 0.000 0.810 260 A HN 0.686 nan 8.150 nan 0.000 0.445 261 Y N 0.456 120.769 120.300 0.021 0.000 2.242 261 Y HA -0.094 4.453 4.550 -0.004 0.000 0.291 261 Y C 1.869 177.788 175.900 0.033 0.000 1.137 261 Y CA 1.682 59.836 58.100 0.089 0.000 1.181 261 Y CB -0.153 38.464 38.460 0.262 0.000 0.989 261 Y HN 0.224 nan 8.280 nan 0.000 0.527 262 L N -1.631 119.710 121.223 0.197 0.000 2.291 262 L HA -0.197 4.141 4.340 -0.003 0.000 0.214 262 L C 1.975 178.873 176.870 0.046 0.000 1.120 262 L CA 0.560 55.467 54.840 0.112 0.000 0.799 262 L CB -0.534 41.571 42.059 0.076 0.000 0.925 262 L HN 0.271 nan 8.230 nan 0.000 0.446 263 C N 0.201 119.518 119.300 0.027 0.000 2.576 263 C HA 0.287 4.745 4.460 -0.003 0.000 0.267 263 C C 1.833 176.781 174.990 -0.070 0.000 1.364 263 C CA 0.502 59.516 59.018 -0.008 0.000 1.723 263 C CB -1.114 26.614 27.740 -0.019 0.000 1.778 263 C HN 0.833 nan 8.230 nan 0.000 0.572 264 G N 0.673 109.403 108.800 -0.116 0.000 2.179 264 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.220 264 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.220 264 G C 0.099 174.878 174.900 -0.201 0.000 0.990 264 G CA 0.081 45.081 45.100 -0.167 0.000 0.646 264 G HN 0.539 nan 8.290 nan 0.000 0.517 265 K N 1.620 121.910 120.400 -0.183 0.000 2.268 265 K HA 0.472 4.791 4.320 -0.003 0.000 0.276 265 K C -1.366 175.162 176.600 -0.119 0.000 1.080 265 K CA -1.656 54.541 56.287 -0.150 0.000 0.910 265 K CB 1.388 33.793 32.500 -0.158 0.000 1.163 265 K HN 0.069 nan 8.250 nan 0.000 0.465 266 P HA 0.016 nan 4.420 nan 0.000 0.255 266 P C -0.613 176.769 177.300 0.137 0.000 1.248 266 P CA 0.384 63.471 63.100 -0.021 0.000 0.807 266 P CB 0.258 31.899 31.700 -0.099 0.000 1.150 267 D N -0.800 119.648 120.400 0.080 0.000 2.891 267 D HA 0.105 4.743 4.640 -0.003 0.000 0.332 267 D C -0.204 176.167 176.300 0.119 0.000 1.369 267 D CA -0.931 53.129 54.000 0.100 0.000 0.827 267 D CB -0.492 40.343 40.800 0.057 0.000 1.141 267 D HN -0.186 nan 8.370 nan 0.000 0.464 268 V N 0.776 120.770 119.914 0.134 0.000 2.555 268 V HA 0.521 4.639 4.120 -0.003 0.000 0.286 268 V C 0.913 177.094 176.094 0.146 0.000 1.044 268 V CA -0.501 61.876 62.300 0.128 0.000 1.026 268 V CB 0.766 32.652 31.823 0.104 0.000 0.981 268 V HN 0.543 nan 8.190 nan 0.000 0.480 269 A N 6.704 129.613 122.820 0.148 0.000 2.304 269 A HA 0.745 5.063 4.320 -0.003 0.000 0.301 269 A C -0.514 177.067 177.584 -0.004 0.000 1.132 269 A CA -0.536 51.571 52.037 0.116 0.000 0.819 269 A CB 0.435 19.490 19.000 0.092 0.000 1.094 269 A HN 0.597 nan 8.150 nan 0.000 0.492 270 I N 2.094 122.597 120.570 -0.111 0.000 2.339 270 I HA 0.116 4.284 4.170 -0.003 0.000 0.290 270 I C -0.603 175.452 176.117 -0.103 0.000 0.994 270 I CA -0.602 60.502 61.300 -0.326 0.000 1.191 270 I CB 1.031 38.378 38.000 -1.088 0.000 1.343 270 I HN 0.664 nan 8.210 nan 0.000 0.458 271 Y N 6.222 126.423 120.300 -0.165 0.000 2.613 271 Y HA 0.086 4.634 4.550 -0.004 0.000 0.354 271 Y C 1.210 177.060 175.900 -0.083 0.000 1.063 271 Y CA -0.330 57.723 58.100 -0.079 0.000 1.384 271 Y CB 0.219 38.651 38.460 -0.047 0.000 1.199 271 Y HN 0.627 nan 8.280 nan 0.000 0.517 272 D N 3.585 123.964 120.400 -0.036 0.000 2.097 272 D HA -0.149 4.489 4.640 -0.003 0.000 0.195 272 D C 2.231 178.370 176.300 -0.267 0.000 0.989 272 D CA 1.959 55.880 54.000 -0.131 0.000 0.827 272 D CB -0.193 40.656 40.800 0.082 0.000 0.966 272 D HN 0.825 nan 8.370 nan 0.000 0.456 273 G N -0.683 107.900 108.800 -0.361 0.000 2.442 273 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.219 273 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.219 273 G C 0.881 175.399 174.900 -0.637 0.000 1.141 273 G CA 1.331 46.195 45.100 -0.394 0.000 0.763 273 G HN 0.430 nan 8.290 nan 0.000 0.554 274 S N -2.434 112.392 115.700 -1.455 0.000 3.109 274 S HA -0.238 4.230 4.470 -0.003 0.000 0.632 274 S C 0.975 175.538 174.600 -0.063 0.000 2.927 274 S CA 0.703 58.498 58.200 -0.675 0.000 3.233 274 S CB -1.484 61.566 63.200 -0.250 0.000 0.325 274 S HN 0.562 nan 8.310 nan 0.000 1.720 275 W N 0.745 122.042 121.300 -0.006 0.000 2.338 275 W HA -0.203 4.456 4.660 -0.001 0.000 0.304 275 W C 2.106 178.713 176.519 0.146 0.000 1.212 275 W CA 1.986 59.391 57.345 0.101 0.000 1.264 275 W CB -0.545 28.942 29.460 0.045 0.000 1.142 275 W HN 0.616 nan 8.180 nan 0.000 0.512 276 F N 1.585 121.501 119.950 -0.057 0.000 2.095 276 F HA -0.274 4.251 4.527 -0.004 0.000 0.298 276 F C 2.632 178.393 175.800 -0.064 0.000 1.104 276 F CA 2.745 60.713 58.000 -0.053 0.000 1.232 276 F CB -0.774 38.276 39.000 0.085 0.000 0.987 276 F HN -0.059 nan 8.300 nan 0.000 0.475 277 E N -0.170 120.010 120.200 -0.033 0.000 2.028 277 E HA -0.273 4.075 4.350 -0.003 0.000 0.191 277 E C 2.398 178.794 176.600 -0.341 0.000 0.988 277 E CA 1.388 57.484 56.400 -0.507 0.000 0.799 277 E CB -0.813 28.563 29.700 -0.539 0.000 0.755 277 E HN 0.648 nan 8.360 nan 0.000 0.447 278 W N 0.663 121.828 121.300 -0.226 0.000 2.302 278 W HA -0.308 4.353 4.660 0.000 0.000 0.320 278 W C 2.016 178.238 176.519 -0.495 0.000 1.241 278 W CA 1.757 59.014 57.345 -0.147 0.000 1.264 278 W CB -0.726 28.738 29.460 0.008 0.000 1.154 278 W HN 0.211 nan 8.180 nan 0.000 0.483 279 F N 0.939 120.312 119.950 -0.962 0.000 2.126 279 F HA -0.271 4.254 4.527 -0.004 0.000 0.299 279 F C 2.315 177.637 175.800 -0.796 0.000 1.096 279 F CA 2.651 59.924 58.000 -1.212 0.000 1.255 279 F CB -0.947 37.084 39.000 -1.614 0.000 0.997 279 F HN -0.091 nan 8.300 nan 0.000 0.479 280 H N -1.142 117.591 119.070 -0.563 0.000 2.529 280 H HA 0.137 4.692 4.556 -0.003 0.000 0.277 280 H C 1.888 176.944 175.328 -0.453 0.000 0.999 280 H CA 1.122 56.902 56.048 -0.447 0.000 1.256 280 H CB 0.132 29.760 29.762 -0.224 0.000 1.402 280 H HN 0.232 nan 8.280 nan 0.000 0.566 281 R N -0.404 119.795 120.500 -0.501 0.000 2.310 281 R HA 0.353 4.691 4.340 -0.003 0.000 0.199 281 R C 0.587 176.542 176.300 -0.574 0.000 0.891 281 R CA 0.310 56.050 56.100 -0.599 0.000 1.060 281 R CB 0.781 30.447 30.300 -1.057 0.000 1.188 281 R HN 0.034 nan 8.270 nan 0.000 0.607 282 A N 2.997 125.426 122.820 -0.652 0.000 2.407 282 A HA 0.322 4.641 4.320 -0.003 0.000 0.248 282 A C -2.215 175.206 177.584 -0.272 0.000 1.082 282 A CA -1.147 50.542 52.037 -0.579 0.000 0.785 282 A CB -0.227 18.007 19.000 -1.277 0.000 1.020 282 A HN -0.086 nan 8.150 nan 0.000 0.489 283 P HA 0.116 nan 4.420 nan 0.000 0.261 283 P C -2.047 175.202 177.300 -0.085 0.000 1.183 283 P CA -0.711 62.333 63.100 -0.094 0.000 0.761 283 P CB 0.129 31.794 31.700 -0.058 0.000 0.785 284 P HA -0.174 nan 4.420 nan 0.000 0.223 284 P C 0.892 177.839 177.300 -0.588 0.000 1.144 284 P CA 1.260 64.126 63.100 -0.390 0.000 0.783 284 P CB 0.070 31.575 31.700 -0.325 0.000 0.771 285 E N -1.417 118.617 120.200 -0.276 0.000 2.274 285 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 285 E C 1.799 178.349 176.600 -0.084 0.000 0.996 285 E CA 1.451 57.736 56.400 -0.192 0.000 0.840 285 E CB -1.070 28.572 29.700 -0.096 0.000 0.772 285 E HN 0.380 nan 8.360 nan 0.000 0.491 286 T N -1.591 112.998 114.554 0.059 0.000 3.118 286 T HA -0.050 4.298 4.350 -0.003 0.000 0.260 286 T C 0.458 175.436 174.700 0.464 0.000 1.139 286 T CA -0.084 62.210 62.100 0.322 0.000 1.085 286 T CB -0.346 68.885 68.868 0.604 0.000 0.934 286 T HN 0.298 nan 8.240 nan 0.000 0.518 287 W N 0.567 122.028 121.300 0.268 0.000 2.950 287 W HA 0.684 5.341 4.660 -0.005 0.000 0.340 287 W C -1.547 174.995 176.519 0.037 0.000 1.139 287 W CA -1.731 55.740 57.345 0.210 0.000 1.188 287 W CB 1.120 30.912 29.460 0.554 0.000 1.426 287 W HN -0.153 nan 8.180 nan 0.000 0.531 288 V N 0.811 120.777 119.914 0.087 0.000 2.919 288 V HA 0.787 4.905 4.120 -0.003 0.000 0.316 288 V C -0.374 175.738 176.094 0.031 0.000 1.077 288 V CA -0.973 61.280 62.300 -0.079 0.000 0.977 288 V CB 1.080 32.753 31.823 -0.249 0.000 1.039 288 V HN 0.675 nan 8.190 nan 0.000 0.441 289 S N 0.320 116.069 115.700 0.082 0.000 2.533 289 S HA 0.376 4.844 4.470 -0.003 0.000 0.271 289 S C -0.068 174.576 174.600 0.073 0.000 1.143 289 S CA -0.532 57.738 58.200 0.116 0.000 0.891 289 S CB 2.323 65.693 63.200 0.283 0.000 1.105 289 S HN 0.790 nan 8.310 nan 0.000 0.468 290 Q N 2.098 121.933 119.800 0.058 0.000 2.432 290 Q HA 0.142 4.480 4.340 -0.003 0.000 0.205 290 Q C 1.825 177.857 176.000 0.054 0.000 0.945 290 Q CA 0.772 56.605 55.803 0.050 0.000 0.924 290 Q CB -0.058 28.707 28.738 0.045 0.000 1.016 290 Q HN 0.877 nan 8.270 nan 0.000 0.503 291 G N 0.558 109.400 108.800 0.071 0.000 2.534 291 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.217 291 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.217 291 G C 0.643 175.593 174.900 0.083 0.000 1.128 291 G CA 0.301 45.447 45.100 0.076 0.000 0.784 291 G HN 0.232 nan 8.290 nan 0.000 0.542 292 K N -1.806 118.647 120.400 0.089 0.000 3.553 292 K HA -0.143 4.175 4.320 -0.003 0.000 0.303 292 K C 0.825 177.469 176.600 0.074 0.000 1.327 292 K CA 0.801 57.126 56.287 0.062 0.000 0.983 292 K CB -1.459 31.058 32.500 0.028 0.000 1.275 292 K HN 0.678 nan 8.250 nan 0.000 0.453 293 G N 0.000 108.906 108.800 0.177 0.000 5.446 293 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 293 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 293 G CA 0.000 45.271 45.100 0.284 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925