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 3feo_1_B DATA FIRST_RESID 12 DATA SEQUENCE FSWGNYINSN SFIAAPVTCF KHAPMGTCWG DISENVRVEV PNTDXXXXXK DATA SEQUENCE VFWIAGIVKL AGYNALLRYE GFENDSGLDF WCNICGXDIH PVGWCAAXGK DATA SEQUENCE PLVPPRTIQH KYTNWKAFLV KRLTGAKTLP PDFSQKVSES MQYPFKPCMR DATA SEQUENCE VEVVDKRHLC RTRVAVVESV IGGRLRLVYE ESEDRTXXFW CHMHSPLIHH DATA SEQUENCE IGWSRSIGHR FXXXXXXXXX XXHFDTPPHL FAKVKEXXXX GEWFKEGMKL DATA SEQUENCE EAIDPLNLST ICVATIRKVL ADGFLMIGID GSEAADGSDW FCYHATSPSI DATA SEQUENCE FPVGFCEINM IELTPPRGYT KLPFKWFDYL RETGSIAAPV KLFNKDVPNH DATA SEQUENCE GFRVGMKLEA VDLMEPRLIC VATVTRIIHR LLRIHFDGWE EEYDQWVDCE DATA SEQUENCE SPDLYPVGWC QLTGYQLQPP A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.718 175.800 -0.136 0.000 0.967 12 F CA 0.000 57.915 58.000 -0.142 0.000 1.383 12 F CB 0.000 38.863 39.000 -0.229 0.000 1.145 13 S N 4.279 119.401 115.700 -0.964 0.000 2.454 13 S HA 0.406 4.874 4.470 -0.003 0.000 0.306 13 S C 0.289 174.270 174.600 -1.032 0.000 1.100 13 S CA -0.781 57.012 58.200 -0.679 0.000 1.087 13 S CB 0.581 63.567 63.200 -0.356 0.000 1.019 13 S HN 0.895 nan 8.310 nan 0.000 0.480 14 W N 2.711 123.568 121.300 -0.738 0.000 2.358 14 W HA -0.027 4.631 4.660 -0.004 0.000 0.303 14 W C 2.251 178.385 176.519 -0.642 0.000 1.208 14 W CA 1.295 58.336 57.345 -0.507 0.000 1.274 14 W CB 0.028 29.352 29.460 -0.228 0.000 1.138 14 W HN 0.886 nan 8.180 nan 0.000 0.515 15 G N 0.025 108.336 108.800 -0.816 0.000 2.476 15 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.218 15 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.218 15 G C 1.294 175.848 174.900 -0.577 0.000 1.164 15 G CA 1.412 45.412 45.100 -1.833 0.000 0.768 15 G HN 0.316 nan 8.290 nan 0.000 0.560 16 N N -0.839 117.681 118.700 -0.300 0.000 2.166 16 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 16 N C 1.988 177.506 175.510 0.013 0.000 1.019 16 N CA 1.143 54.158 53.050 -0.058 0.000 0.856 16 N CB -0.179 38.268 38.487 -0.065 0.000 0.993 16 N HN 0.411 nan 8.380 nan 0.000 0.426 17 Y N 1.981 122.186 120.300 -0.159 0.000 2.200 17 Y HA -0.075 4.473 4.550 -0.003 0.000 0.290 17 Y C 2.101 178.079 175.900 0.129 0.000 1.137 17 Y CA 1.122 59.236 58.100 0.023 0.000 1.163 17 Y CB -0.357 38.153 38.460 0.084 0.000 0.988 17 Y HN -0.032 nan 8.280 nan 0.000 0.518 18 I N 0.088 120.791 120.570 0.221 0.000 2.202 18 I HA -0.336 3.832 4.170 -0.003 0.000 0.242 18 I C 2.039 178.198 176.117 0.070 0.000 1.091 18 I CA 1.440 62.860 61.300 0.200 0.000 1.368 18 I CB -0.449 37.697 38.000 0.243 0.000 1.058 18 I HN 0.222 nan 8.210 nan 0.000 0.410 19 N N 0.736 119.515 118.700 0.131 0.000 2.106 19 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 19 N C 2.039 177.544 175.510 -0.010 0.000 1.029 19 N CA 1.783 54.909 53.050 0.126 0.000 0.848 19 N CB -0.548 38.078 38.487 0.231 0.000 1.007 19 N HN 0.398 nan 8.380 nan 0.000 0.423 20 S N -0.006 115.661 115.700 -0.054 0.000 2.481 20 S HA 0.016 4.484 4.470 -0.003 0.000 0.231 20 S C 1.456 175.918 174.600 -0.230 0.000 0.996 20 S CA 0.987 59.130 58.200 -0.094 0.000 0.942 20 S CB -0.271 62.902 63.200 -0.045 0.000 0.768 20 S HN 0.372 nan 8.310 nan 0.000 0.520 21 N N 0.417 118.846 118.700 -0.452 0.000 2.171 21 N HA 0.164 4.902 4.740 -0.003 0.000 0.212 21 N C 0.087 175.225 175.510 -0.619 0.000 1.184 21 N CA 0.571 53.163 53.050 -0.764 0.000 0.888 21 N CB 0.735 38.163 38.487 -1.765 0.000 1.038 21 N HN 0.262 nan 8.380 nan 0.000 0.517 22 S N -0.034 115.481 115.700 -0.309 0.000 3.477 22 S HA -0.244 4.224 4.470 -0.003 0.000 0.371 22 S C -0.097 174.518 174.600 0.026 0.000 0.965 22 S CA 0.289 58.435 58.200 -0.090 0.000 1.239 22 S CB -2.521 60.655 63.200 -0.040 0.000 0.918 22 S HN 0.139 nan 8.310 nan 0.000 0.498 23 F N 0.778 120.740 119.950 0.021 0.000 2.410 23 F HA 0.603 5.127 4.527 -0.003 0.000 0.334 23 F C 1.188 177.032 175.800 0.073 0.000 1.134 23 F CA -2.072 55.950 58.000 0.036 0.000 1.227 23 F CB 0.361 39.375 39.000 0.023 0.000 1.194 23 F HN 0.247 nan 8.300 nan 0.000 0.571 24 I N 1.928 122.659 120.570 0.268 0.000 2.377 24 I HA 0.421 4.589 4.170 -0.003 0.000 0.293 24 I C 0.224 176.416 176.117 0.123 0.000 0.987 24 I CA -0.994 60.406 61.300 0.166 0.000 1.185 24 I CB 0.741 38.816 38.000 0.124 0.000 1.341 24 I HN 0.559 nan 8.210 nan 0.000 0.455 25 A N 5.047 127.922 122.820 0.091 0.000 2.295 25 A HA 0.814 5.132 4.320 -0.003 0.000 0.318 25 A C 0.184 177.800 177.584 0.053 0.000 1.134 25 A CA -0.555 51.496 52.037 0.024 0.000 0.827 25 A CB 0.807 19.760 19.000 -0.079 0.000 1.136 25 A HN 0.821 nan 8.150 nan 0.000 0.493 26 A N 2.530 125.407 122.820 0.095 0.000 2.440 26 A HA 0.594 4.912 4.320 -0.003 0.000 0.251 26 A C -2.343 175.295 177.584 0.091 0.000 1.089 26 A CA -1.074 51.027 52.037 0.107 0.000 0.779 26 A CB -0.541 18.603 19.000 0.241 0.000 1.022 26 A HN 0.593 nan 8.150 nan 0.000 0.492 27 P HA 0.252 nan 4.420 nan 0.000 0.276 27 P C 0.969 178.213 177.300 -0.093 0.000 1.261 27 P CA -0.546 62.543 63.100 -0.018 0.000 0.800 27 P CB 0.526 32.253 31.700 0.045 0.000 1.066 28 V N 0.079 119.717 119.914 -0.459 0.000 2.594 28 V HA -0.229 3.889 4.120 -0.003 0.000 0.253 28 V C 2.407 178.339 176.094 -0.269 0.000 1.069 28 V CA 2.657 64.556 62.300 -0.668 0.000 1.082 28 V CB -2.089 28.637 31.823 -1.827 0.000 0.680 28 V HN 0.750 nan 8.190 nan 0.000 0.469 29 T N -1.874 112.556 114.554 -0.207 0.000 2.803 29 T HA -0.265 4.083 4.350 -0.003 0.000 0.269 29 T C 1.719 176.292 174.700 -0.213 0.000 1.052 29 T CA 1.832 63.877 62.100 -0.092 0.000 1.136 29 T CB -1.177 67.705 68.868 0.024 0.000 0.864 29 T HN 0.578 nan 8.240 nan 0.000 0.467 30 C N 0.651 119.676 119.300 -0.458 0.000 2.491 30 C HA 0.312 4.770 4.460 -0.003 0.000 0.277 30 C C 0.460 174.970 174.990 -0.799 0.000 1.455 30 C CA -0.981 57.511 59.018 -0.875 0.000 1.758 30 C CB -2.039 24.609 27.740 -1.819 0.000 1.745 30 C HN 0.481 nan 8.230 nan 0.000 0.558 31 F N 0.813 120.623 119.950 -0.233 0.000 2.310 31 F HA 0.453 4.978 4.527 -0.003 0.000 0.365 31 F C 1.279 176.901 175.800 -0.297 0.000 1.080 31 F CA -0.340 57.512 58.000 -0.247 0.000 1.187 31 F CB 0.059 38.838 39.000 -0.368 0.000 1.465 31 F HN 0.026 nan 8.300 nan 0.000 0.496 32 K N 1.065 121.472 120.400 0.012 0.000 2.148 32 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 32 K C 1.649 178.298 176.600 0.082 0.000 1.050 32 K CA 1.837 58.157 56.287 0.054 0.000 0.942 32 K CB -1.241 31.315 32.500 0.094 0.000 0.724 32 K HN 0.821 nan 8.250 nan 0.000 0.446 33 H N -1.011 118.140 119.070 0.134 0.000 2.547 33 H HA 0.423 4.977 4.556 -0.003 0.000 0.272 33 H C 0.944 176.413 175.328 0.235 0.000 0.989 33 H CA 0.441 56.594 56.048 0.174 0.000 1.214 33 H CB -0.585 29.172 29.762 -0.008 0.000 1.389 33 H HN 0.400 nan 8.280 nan 0.000 0.577 34 A N 2.989 125.554 122.820 -0.425 0.000 2.313 34 A HA 0.368 4.686 4.320 -0.003 0.000 0.261 34 A C -2.057 175.658 177.584 0.219 0.000 1.090 34 A CA -1.464 50.590 52.037 0.029 0.000 0.807 34 A CB 0.055 19.047 19.000 -0.013 0.000 1.055 34 A HN 0.209 nan 8.150 nan 0.000 0.492 35 P HA 0.143 nan 4.420 nan 0.000 0.271 35 P C 0.226 177.676 177.300 0.249 0.000 1.216 35 P CA 0.179 63.437 63.100 0.263 0.000 0.776 35 P CB 0.754 32.577 31.700 0.204 0.000 0.881 36 M N 0.389 120.110 119.600 0.202 0.000 2.920 36 M HA -0.187 4.291 4.480 -0.003 0.000 0.186 36 M C 1.564 177.994 176.300 0.217 0.000 0.634 36 M CA 1.601 57.058 55.300 0.262 0.000 0.709 36 M CB -3.207 29.651 32.600 0.429 0.000 2.552 36 M HN 0.610 nan 8.290 nan 0.000 0.289 37 G N 0.543 109.411 108.800 0.114 0.000 2.596 37 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.223 37 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.223 37 G C 1.013 175.974 174.900 0.102 0.000 1.120 37 G CA 2.211 47.339 45.100 0.048 0.000 0.752 37 G HN 0.818 nan 8.290 nan 0.000 0.596 38 T N -5.051 109.588 114.554 0.142 0.000 3.293 38 T HA 0.482 4.830 4.350 -0.003 0.000 0.276 38 T C 0.559 175.359 174.700 0.168 0.000 1.003 38 T CA 0.283 62.468 62.100 0.140 0.000 0.916 38 T CB -0.016 68.921 68.868 0.115 0.000 1.134 38 T HN 0.780 nan 8.240 nan 0.000 0.530 39 C N 0.335 119.778 119.300 0.239 0.000 3.208 39 C HA 0.630 5.088 4.460 -0.003 0.000 0.250 39 C C 0.721 175.932 174.990 0.368 0.000 2.195 39 C CA -0.925 58.240 59.018 0.244 0.000 1.303 39 C CB -1.255 26.602 27.740 0.195 0.000 2.376 39 C HN 0.768 nan 8.230 nan 0.000 0.545 40 W N 0.522 121.885 121.300 0.106 0.000 2.871 40 W HA 0.221 4.879 4.660 -0.003 0.000 0.340 40 W C 1.262 177.825 176.519 0.073 0.000 1.058 40 W CA 0.734 58.148 57.345 0.115 0.000 1.633 40 W CB 0.541 30.053 29.460 0.085 0.000 1.067 40 W HN 0.576 nan 8.180 nan 0.000 0.554 41 G N 0.964 109.851 108.800 0.144 0.000 2.479 41 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 41 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 41 G C 1.010 175.885 174.900 -0.041 0.000 1.115 41 G CA 1.541 46.672 45.100 0.051 0.000 0.757 41 G HN 0.344 nan 8.290 nan 0.000 0.560 42 D N 0.188 120.538 120.400 -0.083 0.000 2.348 42 D HA 0.327 4.965 4.640 -0.003 0.000 0.211 42 D C 0.871 177.015 176.300 -0.260 0.000 0.998 42 D CA 0.028 53.947 54.000 -0.134 0.000 0.873 42 D CB 0.084 40.827 40.800 -0.095 0.000 0.925 42 D HN 0.180 nan 8.370 nan 0.000 0.524 43 I N 1.735 122.047 120.570 -0.430 0.000 2.325 43 I HA 0.509 4.677 4.170 -0.003 0.000 0.291 43 I C 0.385 176.276 176.117 -0.376 0.000 1.019 43 I CA -0.544 60.394 61.300 -0.603 0.000 1.302 43 I CB 0.367 37.589 38.000 -1.298 0.000 1.401 43 I HN 0.304 nan 8.210 nan 0.000 0.485 44 S N 4.356 119.907 115.700 -0.248 0.000 2.683 44 S HA 0.411 4.879 4.470 -0.003 0.000 0.269 44 S C -0.797 173.738 174.600 -0.110 0.000 1.165 44 S CA -1.109 57.016 58.200 -0.126 0.000 0.840 44 S CB 1.271 64.420 63.200 -0.086 0.000 1.169 44 S HN 0.494 nan 8.310 nan 0.000 0.490 45 E N 0.945 121.104 120.200 -0.069 0.000 2.418 45 E HA 0.288 4.636 4.350 -0.003 0.000 0.261 45 E C 0.317 176.871 176.600 -0.076 0.000 1.070 45 E CA 0.811 57.170 56.400 -0.068 0.000 0.931 45 E CB -0.016 29.658 29.700 -0.044 0.000 0.954 45 E HN 0.743 nan 8.360 nan 0.000 0.439 46 N N -1.195 117.458 118.700 -0.077 0.000 2.924 46 N HA -0.221 4.517 4.740 -0.003 0.000 0.210 46 N C -0.429 175.028 175.510 -0.088 0.000 0.902 46 N CA 0.462 53.470 53.050 -0.071 0.000 1.061 46 N CB -1.042 37.412 38.487 -0.054 0.000 0.985 46 N HN 0.151 nan 8.380 nan 0.000 0.600 47 V N 1.912 121.756 119.914 -0.116 0.000 2.678 47 V HA 0.157 4.275 4.120 -0.003 0.000 0.304 47 V C 1.264 177.283 176.094 -0.126 0.000 1.086 47 V CA 1.521 63.736 62.300 -0.142 0.000 1.246 47 V CB -0.139 31.562 31.823 -0.203 0.000 0.861 47 V HN 0.459 nan 8.190 nan 0.000 0.491 48 R N 4.481 124.915 120.500 -0.110 0.000 2.486 48 R HA 0.813 5.151 4.340 -0.003 0.000 0.286 48 R C -0.516 175.727 176.300 -0.095 0.000 0.999 48 R CA 0.055 56.102 56.100 -0.088 0.000 0.993 48 R CB 1.622 31.880 30.300 -0.071 0.000 1.084 48 R HN 1.381 nan 8.270 nan 0.000 0.487 49 V N -1.683 118.193 119.914 -0.064 0.000 3.007 49 V HA 0.632 4.750 4.120 -0.003 0.000 0.311 49 V C -0.485 175.630 176.094 0.035 0.000 1.120 49 V CA -1.209 61.066 62.300 -0.042 0.000 0.980 49 V CB 2.341 34.123 31.823 -0.069 0.000 1.033 49 V HN 0.916 nan 8.190 nan 0.000 0.429 50 E N 2.121 122.364 120.200 0.072 0.000 2.194 50 E HA 0.588 4.936 4.350 -0.003 0.000 0.284 50 E C -0.509 176.266 176.600 0.292 0.000 1.035 50 E CA -0.441 56.064 56.400 0.175 0.000 0.836 50 E CB 1.839 31.643 29.700 0.174 0.000 1.070 50 E HN 0.884 nan 8.360 nan 0.000 0.401 51 V N 0.295 120.477 119.914 0.447 0.000 3.078 51 V HA 0.532 4.650 4.120 -0.003 0.000 0.311 51 V C -2.795 173.637 176.094 0.563 0.000 1.138 51 V CA -3.301 59.301 62.300 0.504 0.000 1.007 51 V CB 1.619 33.696 31.823 0.423 0.000 1.045 51 V HN 0.390 nan 8.190 nan 0.000 0.432 52 P HA 0.133 nan 4.420 nan 0.000 0.265 52 P C -0.848 176.490 177.300 0.064 0.000 1.193 52 P CA 0.370 63.397 63.100 -0.122 0.000 0.765 52 P CB 0.153 31.749 31.700 -0.173 0.000 0.823 53 N N 2.063 120.738 118.700 -0.042 0.000 2.437 53 N HA 0.068 4.806 4.740 -0.003 0.000 0.243 53 N C 0.450 175.887 175.510 -0.121 0.000 1.041 53 N CA -0.217 52.783 53.050 -0.083 0.000 0.940 53 N CB 0.048 38.413 38.487 -0.203 0.000 1.133 53 N HN 0.242 nan 8.380 nan 0.000 0.506 54 T N -0.550 113.964 114.554 -0.067 0.000 3.219 54 T HA 0.093 4.441 4.350 -0.003 0.000 0.249 54 T C 0.251 174.900 174.700 -0.085 0.000 1.099 54 T CA -0.179 61.863 62.100 -0.098 0.000 0.988 54 T CB -0.099 68.690 68.868 -0.131 0.000 0.999 54 T HN 0.440 nan 8.240 nan 0.000 0.550 62 V N -0.206 119.516 119.914 -0.321 0.000 3.078 62 V HA 0.781 4.899 4.120 -0.003 0.000 0.311 62 V C -0.776 175.075 176.094 -0.406 0.000 1.138 62 V CA -0.952 61.232 62.300 -0.194 0.000 1.007 62 V CB 1.749 33.540 31.823 -0.053 0.000 1.045 62 V HN 0.103 nan 8.190 nan 0.000 0.432 63 F N 1.038 121.089 119.950 0.167 0.000 2.575 63 F HA 0.814 5.339 4.527 -0.003 0.000 0.330 63 F C -0.066 175.925 175.800 0.319 0.000 1.056 63 F CA -0.418 57.724 58.000 0.236 0.000 0.964 63 F CB 2.010 41.176 39.000 0.277 0.000 1.258 63 F HN 0.774 nan 8.300 nan 0.000 0.484 64 W N 2.189 123.650 121.300 0.268 0.000 3.003 64 W HA 0.584 5.242 4.660 -0.003 0.000 0.362 64 W C -1.919 174.774 176.519 0.289 0.000 1.213 64 W CA -0.818 56.619 57.345 0.154 0.000 1.157 64 W CB 1.449 30.846 29.460 -0.106 0.000 1.493 64 W HN 0.154 nan 8.180 nan 0.000 0.589 65 I N 2.640 122.855 120.570 -0.591 0.000 2.437 65 I HA 0.569 4.737 4.170 -0.003 0.000 0.298 65 I C 0.127 176.330 176.117 0.143 0.000 0.984 65 I CA -0.509 60.643 61.300 -0.246 0.000 1.214 65 I CB 0.700 38.419 38.000 -0.468 0.000 1.365 65 I HN 0.426 nan 8.210 nan 0.000 0.469 66 A N 3.943 126.864 122.820 0.169 0.000 2.498 66 A HA 0.860 5.178 4.320 -0.003 0.000 0.298 66 A C -0.297 177.300 177.584 0.020 0.000 1.075 66 A CA -0.504 51.634 52.037 0.167 0.000 0.714 66 A CB 1.847 20.927 19.000 0.134 0.000 1.299 66 A HN 0.827 nan 8.150 nan 0.000 0.407 67 G N -0.003 108.794 108.800 -0.005 0.000 2.454 67 G HA2 0.576 4.534 3.960 -0.003 0.000 0.329 67 G HA3 0.576 4.534 3.960 -0.003 0.000 0.329 67 G C -0.550 174.273 174.900 -0.129 0.000 1.177 67 G CA -0.745 44.319 45.100 -0.060 0.000 0.951 67 G HN 0.687 nan 8.290 nan 0.000 0.485 68 I N 1.863 122.348 120.570 -0.141 0.000 2.396 68 I HA 0.052 4.220 4.170 -0.003 0.000 0.289 68 I C 0.974 176.995 176.117 -0.160 0.000 1.056 68 I CA -0.332 60.861 61.300 -0.177 0.000 1.365 68 I CB 1.605 39.515 38.000 -0.150 0.000 1.407 68 I HN 0.164 nan 8.210 nan 0.000 0.509 69 V N 5.559 125.343 119.914 -0.218 0.000 2.500 69 V HA 0.045 4.163 4.120 -0.003 0.000 0.243 69 V C 0.726 176.734 176.094 -0.144 0.000 1.039 69 V CA 1.125 63.320 62.300 -0.176 0.000 1.053 69 V CB -0.224 31.468 31.823 -0.219 0.000 0.695 69 V HN 0.677 nan 8.190 nan 0.000 0.463 70 K N -0.010 120.275 120.400 -0.193 0.000 2.523 70 K HA 0.537 4.855 4.320 -0.003 0.000 0.257 70 K C -2.182 174.387 176.600 -0.051 0.000 0.932 70 K CA -0.664 55.566 56.287 -0.096 0.000 0.812 70 K CB 2.274 34.713 32.500 -0.100 0.000 1.326 70 K HN 0.049 nan 8.250 nan 0.000 0.433 71 L N 3.038 124.306 121.223 0.076 0.000 2.343 71 L HA 0.684 5.022 4.340 -0.003 0.000 0.278 71 L C -1.563 175.437 176.870 0.217 0.000 0.996 71 L CA -0.156 54.776 54.840 0.154 0.000 0.831 71 L CB 1.456 43.586 42.059 0.118 0.000 1.232 71 L HN 0.679 nan 8.230 nan 0.000 0.413 72 A N 4.216 127.203 122.820 0.279 0.000 2.409 72 A HA 0.715 5.033 4.320 -0.003 0.000 0.300 72 A C 0.735 178.331 177.584 0.021 0.000 1.273 72 A CA 0.136 52.261 52.037 0.147 0.000 0.774 72 A CB 0.253 19.340 19.000 0.143 0.000 1.144 72 A HN 1.554 nan 8.150 nan 0.000 0.472 73 G N 1.513 110.284 108.800 -0.050 0.000 2.660 73 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.321 73 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.321 73 G C 0.691 175.513 174.900 -0.131 0.000 1.246 73 G CA 1.395 46.361 45.100 -0.224 0.000 1.000 73 G HN 0.947 nan 8.290 nan 0.000 0.550 74 Y N 2.355 122.650 120.300 -0.008 0.000 2.544 74 Y HA 0.229 4.778 4.550 -0.003 0.000 0.286 74 Y C 1.690 177.740 175.900 0.249 0.000 1.141 74 Y CA 0.836 59.018 58.100 0.136 0.000 1.299 74 Y CB 0.046 38.535 38.460 0.050 0.000 1.030 74 Y HN 0.214 nan 8.280 nan 0.000 0.543 75 N N 0.570 119.460 118.700 0.316 0.000 2.498 75 N HA 0.534 5.272 4.740 -0.003 0.000 0.287 75 N C -0.686 175.087 175.510 0.439 0.000 1.097 75 N CA -0.099 53.168 53.050 0.360 0.000 0.973 75 N CB 1.542 40.194 38.487 0.275 0.000 1.153 75 N HN 0.028 nan 8.380 nan 0.000 0.472 76 A N 1.355 124.396 122.820 0.369 0.000 2.371 76 A HA 0.519 4.837 4.320 -0.003 0.000 0.311 76 A C -0.925 176.494 177.584 -0.276 0.000 1.068 76 A CA -0.641 51.452 52.037 0.093 0.000 0.744 76 A CB 0.931 19.919 19.000 -0.021 0.000 1.239 76 A HN 0.543 nan 8.150 nan 0.000 0.435 77 L N 2.891 123.645 121.223 -0.782 0.000 2.281 77 L HA 0.550 4.888 4.340 -0.003 0.000 0.285 77 L C -0.777 175.641 176.870 -0.754 0.000 1.074 77 L CA 0.153 54.272 54.840 -1.202 0.000 0.817 77 L CB 0.195 41.398 42.059 -1.427 0.000 1.168 77 L HN 0.615 nan 8.230 nan 0.000 0.434 78 L N 5.546 126.228 121.223 -0.903 0.000 2.334 78 L HA 0.648 4.986 4.340 -0.003 0.000 0.273 78 L C -0.227 176.216 176.870 -0.712 0.000 1.013 78 L CA -0.821 53.516 54.840 -0.839 0.000 0.816 78 L CB 1.856 43.153 42.059 -1.271 0.000 1.278 78 L HN 0.609 nan 8.230 nan 0.000 0.431 79 R N 1.311 121.574 120.500 -0.394 0.000 2.538 79 R HA 0.381 4.719 4.340 -0.003 0.000 0.292 79 R C -1.519 174.802 176.300 0.034 0.000 1.008 79 R CA -0.660 55.312 56.100 -0.213 0.000 0.896 79 R CB 1.352 31.593 30.300 -0.099 0.000 1.187 79 R HN 0.330 nan 8.270 nan 0.000 0.440 80 Y N 1.901 122.339 120.300 0.230 0.000 2.511 80 Y HA 0.009 4.558 4.550 -0.003 0.000 0.332 80 Y C 0.694 176.985 175.900 0.651 0.000 1.177 80 Y CA 0.278 58.691 58.100 0.523 0.000 1.422 80 Y CB 0.592 39.456 38.460 0.672 0.000 1.271 80 Y HN 0.371 nan 8.280 nan 0.000 0.550 81 E N 1.878 122.565 120.200 0.811 0.000 2.406 81 E HA 0.189 4.537 4.350 -0.003 0.000 0.258 81 E C 0.989 178.159 176.600 0.949 0.000 1.043 81 E CA 1.031 57.861 56.400 0.716 0.000 0.929 81 E CB 0.345 30.327 29.700 0.469 0.000 0.969 81 E HN 0.931 nan 8.360 nan 0.000 0.462 82 G N 3.136 112.397 108.800 0.768 0.000 2.797 82 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.195 82 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.195 82 G C 0.842 175.978 174.900 0.394 0.000 1.026 82 G CA -0.234 45.252 45.100 0.644 0.000 0.759 82 G HN 0.432 nan 8.290 nan 0.000 0.475 83 F N 2.340 122.512 119.950 0.369 0.000 2.250 83 F HA 0.289 4.814 4.527 -0.003 0.000 0.301 83 F C 2.426 178.354 175.800 0.213 0.000 1.077 83 F CA 3.110 61.261 58.000 0.253 0.000 1.348 83 F CB -0.272 38.865 39.000 0.229 0.000 1.040 83 F HN 0.881 nan 8.300 nan 0.000 0.509 84 E N 0.605 121.039 120.200 0.391 0.000 3.141 84 E HA -0.394 3.954 4.350 -0.003 0.000 0.398 84 E C 1.255 177.981 176.600 0.210 0.000 1.504 84 E CA 1.771 58.334 56.400 0.272 0.000 1.266 84 E CB -1.925 27.924 29.700 0.247 0.000 1.586 84 E HN 0.442 nan 8.360 nan 0.000 0.497 85 N N 2.088 120.889 118.700 0.169 0.000 2.353 85 N HA 0.098 4.836 4.740 -0.003 0.000 0.185 85 N C 0.085 175.679 175.510 0.140 0.000 1.098 85 N CA 0.629 53.756 53.050 0.129 0.000 0.872 85 N CB 0.284 38.826 38.487 0.091 0.000 0.970 85 N HN 0.662 nan 8.380 nan 0.000 0.467 86 D N 1.318 121.840 120.400 0.204 0.000 2.412 86 D HA 0.074 4.713 4.640 -0.003 0.000 0.257 86 D C 0.856 177.260 176.300 0.173 0.000 1.217 86 D CA 0.214 54.347 54.000 0.223 0.000 0.897 86 D CB 0.720 41.726 40.800 0.344 0.000 1.132 86 D HN 0.268 nan 8.370 nan 0.000 0.493 87 S N 2.528 118.278 115.700 0.084 0.000 2.575 87 S HA 0.173 4.641 4.470 -0.003 0.000 0.215 87 S C 1.784 176.370 174.600 -0.024 0.000 0.966 87 S CA 0.450 58.652 58.200 0.004 0.000 0.911 87 S CB 0.061 63.262 63.200 0.002 0.000 0.780 87 S HN 0.556 nan 8.310 nan 0.000 0.514 88 G N 1.268 110.086 108.800 0.029 0.000 2.513 88 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.219 88 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.219 88 G C 0.928 175.807 174.900 -0.035 0.000 1.160 88 G CA 0.920 46.041 45.100 0.035 0.000 0.767 88 G HN 0.528 nan 8.290 nan 0.000 0.571 89 L N 0.999 122.109 121.223 -0.189 0.000 3.062 89 L HA 0.271 4.609 4.340 -0.003 0.000 0.255 89 L C -0.615 176.146 176.870 -0.183 0.000 1.274 89 L CA -0.731 53.998 54.840 -0.185 0.000 1.047 89 L CB 0.407 42.342 42.059 -0.207 0.000 1.402 89 L HN -0.022 nan 8.230 nan 0.000 0.550 90 D N 1.923 122.218 120.400 -0.176 0.000 2.488 90 D HA 0.235 4.873 4.640 -0.003 0.000 0.238 90 D C -0.427 175.832 176.300 -0.067 0.000 1.138 90 D CA 0.927 54.812 54.000 -0.191 0.000 0.873 90 D CB 0.535 41.197 40.800 -0.231 0.000 1.183 90 D HN 0.123 nan 8.370 nan 0.000 0.458 91 F N -0.632 119.109 119.950 -0.348 0.000 2.635 91 F HA 0.492 5.018 4.527 -0.003 0.000 0.314 91 F C -1.450 174.204 175.800 -0.243 0.000 1.119 91 F CA -1.517 56.349 58.000 -0.223 0.000 1.000 91 F CB 0.412 39.317 39.000 -0.158 0.000 1.278 91 F HN 0.172 nan 8.300 nan 0.000 0.446 92 W N 3.201 124.498 121.300 -0.004 0.000 2.202 92 W HA 0.536 5.194 4.660 -0.003 0.000 0.332 92 W C 0.072 176.618 176.519 0.045 0.000 1.263 92 W CA 0.115 57.439 57.345 -0.035 0.000 1.223 92 W CB 1.459 30.944 29.460 0.042 0.000 1.128 92 W HN 0.999 nan 8.180 nan 0.000 0.573 93 C N 1.171 120.649 119.300 0.296 0.000 3.321 93 C HA 0.435 4.893 4.460 -0.003 0.000 0.329 93 C C -0.595 174.541 174.990 0.244 0.000 1.394 93 C CA -1.328 57.846 59.018 0.262 0.000 1.291 93 C CB 1.382 29.260 27.740 0.230 0.000 1.606 93 C HN 0.683 nan 8.230 nan 0.000 0.463 94 N N 1.017 119.836 118.700 0.199 0.000 2.402 94 N HA 0.169 4.907 4.740 -0.003 0.000 0.252 94 N C 0.704 176.334 175.510 0.200 0.000 1.118 94 N CA -0.150 53.018 53.050 0.196 0.000 0.945 94 N CB 0.795 39.355 38.487 0.122 0.000 1.147 94 N HN 0.761 nan 8.380 nan 0.000 0.495 95 I N 3.144 123.880 120.570 0.277 0.000 2.530 95 I HA -0.216 3.952 4.170 -0.003 0.000 0.257 95 I C 1.605 177.935 176.117 0.355 0.000 1.179 95 I CA 0.988 62.451 61.300 0.272 0.000 1.440 95 I CB -0.109 38.062 38.000 0.285 0.000 1.087 95 I HN 0.577 nan 8.210 nan 0.000 0.440 96 C N 0.814 120.314 119.300 0.334 0.000 2.673 96 C HA 0.397 4.855 4.460 -0.003 0.000 0.274 96 C C 1.699 176.721 174.990 0.053 0.000 1.276 96 C CA -0.342 58.798 59.018 0.203 0.000 1.701 96 C CB -2.176 25.609 27.740 0.074 0.000 1.836 96 C HN 0.549 nan 8.230 nan 0.000 0.596 100 I N 2.294 122.636 120.570 -0.380 0.000 2.331 100 I HA 0.321 4.489 4.170 -0.003 0.000 0.292 100 I C 0.172 175.948 176.117 -0.568 0.000 0.998 100 I CA -0.237 60.886 61.300 -0.296 0.000 1.267 100 I CB 0.926 38.879 38.000 -0.079 0.000 1.386 100 I HN -0.047 nan 8.210 nan 0.000 0.476 101 H N 5.516 124.441 119.070 -0.241 0.000 2.894 101 H HA 0.514 5.068 4.556 -0.003 0.000 0.368 101 H C -2.515 172.706 175.328 -0.178 0.000 1.181 101 H CA -1.774 54.051 56.048 -0.371 0.000 1.146 101 H CB 2.092 31.317 29.762 -0.896 0.000 1.839 101 H HN 0.284 nan 8.280 nan 0.000 0.557 102 P HA 0.049 nan 4.420 nan 0.000 0.277 102 P C 0.113 177.452 177.300 0.066 0.000 1.240 102 P CA -0.457 62.648 63.100 0.008 0.000 0.798 102 P CB 1.047 32.767 31.700 0.032 0.000 0.979 103 V N 1.692 121.612 119.914 0.012 0.000 2.788 103 V HA 0.205 4.323 4.120 -0.003 0.000 0.307 103 V C 1.884 178.002 176.094 0.039 0.000 1.069 103 V CA 2.139 64.447 62.300 0.013 0.000 1.173 103 V CB -0.519 31.283 31.823 -0.036 0.000 0.925 103 V HN 1.086 nan 8.190 nan 0.000 0.492 104 G N 3.828 112.649 108.800 0.036 0.000 2.253 104 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.251 104 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.251 104 G C 0.657 175.578 174.900 0.035 0.000 0.998 104 G CA 0.762 45.874 45.100 0.020 0.000 0.621 104 G HN 1.022 nan 8.290 nan 0.000 0.524 105 W N 0.732 121.969 121.300 -0.105 0.000 2.341 105 W HA -0.106 4.552 4.660 -0.003 0.000 0.283 105 W C 2.400 178.779 176.519 -0.233 0.000 1.215 105 W CA 2.291 59.539 57.345 -0.161 0.000 1.211 105 W CB -0.501 28.846 29.460 -0.188 0.000 1.131 105 W HN 0.357 nan 8.180 nan 0.000 0.552 106 C N 0.033 119.233 119.300 -0.166 0.000 2.476 106 C HA -0.035 4.423 4.460 -0.003 0.000 0.278 106 C C 3.123 177.930 174.990 -0.305 0.000 1.274 106 C CA 1.754 60.569 59.018 -0.337 0.000 1.713 106 C CB -1.552 26.132 27.740 -0.094 0.000 2.039 106 C HN 0.480 nan 8.230 nan 0.000 0.484 107 A N 0.531 123.246 122.820 -0.175 0.000 1.978 107 A HA 0.212 4.530 4.320 -0.003 0.000 0.220 107 A C 1.469 178.939 177.584 -0.191 0.000 1.170 107 A CA 1.685 53.637 52.037 -0.142 0.000 0.636 107 A CB -0.791 18.160 19.000 -0.083 0.000 0.810 107 A HN 0.628 nan 8.150 nan 0.000 0.448 111 K N 0.954 121.175 120.400 -0.298 0.000 2.106 111 K HA 0.960 5.278 4.320 -0.003 0.000 0.246 111 K C -2.648 173.941 176.600 -0.019 0.000 0.987 111 K CA -1.603 54.598 56.287 -0.143 0.000 0.904 111 K CB 0.573 32.952 32.500 -0.202 0.000 1.071 111 K HN 0.158 nan 8.250 nan 0.000 0.453 112 P HA 0.485 nan 4.420 nan 0.000 0.284 112 P C -1.164 176.261 177.300 0.208 0.000 1.258 112 P CA -0.556 62.618 63.100 0.123 0.000 0.824 112 P CB 0.713 32.479 31.700 0.110 0.000 1.038 113 L N 2.015 123.349 121.223 0.186 0.000 2.280 113 L HA 0.424 4.762 4.340 -0.003 0.000 0.287 113 L C -0.235 176.797 176.870 0.269 0.000 1.023 113 L CA -0.788 54.223 54.840 0.285 0.000 0.819 113 L CB 1.727 43.929 42.059 0.239 0.000 1.212 113 L HN 0.076 nan 8.230 nan 0.000 0.420 114 V N 4.970 125.019 119.914 0.225 0.000 2.448 114 V HA 0.452 4.570 4.120 -0.003 0.000 0.295 114 V C -2.067 173.793 176.094 -0.390 0.000 1.025 114 V CA -1.767 60.490 62.300 -0.071 0.000 0.859 114 V CB 1.860 33.618 31.823 -0.109 0.000 0.988 114 V HN 0.548 nan 8.190 nan 0.000 0.431 115 P HA 0.222 nan 4.420 nan 0.000 0.271 115 P C -2.713 173.863 177.300 -1.208 0.000 1.218 115 P CA -1.759 60.083 63.100 -2.096 0.000 0.780 115 P CB 0.058 30.306 31.700 -2.421 0.000 0.901 116 P HA -0.016 nan 4.420 nan 0.000 0.261 116 P C 1.213 178.221 177.300 -0.487 0.000 1.173 116 P CA 0.323 63.029 63.100 -0.656 0.000 0.760 116 P CB 0.469 31.900 31.700 -0.448 0.000 0.783 117 R N 2.628 122.928 120.500 -0.332 0.000 2.134 117 R HA -0.184 4.154 4.340 -0.003 0.000 0.248 117 R C 1.641 177.821 176.300 -0.200 0.000 1.143 117 R CA 2.520 58.472 56.100 -0.246 0.000 0.957 117 R CB -0.876 29.329 30.300 -0.158 0.000 0.867 117 R HN 0.444 nan 8.270 nan 0.000 0.441 118 T N 0.989 115.468 114.554 -0.124 0.000 2.822 118 T HA -0.153 4.195 4.350 -0.003 0.000 0.270 118 T C 1.462 176.047 174.700 -0.192 0.000 1.064 118 T CA 1.623 63.676 62.100 -0.078 0.000 1.131 118 T CB -0.201 68.724 68.868 0.094 0.000 0.858 118 T HN 0.603 nan 8.240 nan 0.000 0.483 119 I N -0.402 119.982 120.570 -0.310 0.000 3.833 119 I HA 0.281 4.449 4.170 -0.003 0.000 0.328 119 I C 1.742 177.766 176.117 -0.155 0.000 1.554 119 I CA -0.539 60.574 61.300 -0.311 0.000 1.116 119 I CB -0.114 37.587 38.000 -0.497 0.000 1.182 119 I HN 0.080 nan 8.210 nan 0.000 0.459 120 Q N 0.609 120.250 119.800 -0.266 0.000 2.291 120 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 120 Q C 0.436 176.314 176.000 -0.203 0.000 0.976 120 Q CA 1.632 57.249 55.803 -0.311 0.000 0.875 120 Q CB -0.691 27.706 28.738 -0.569 0.000 0.927 120 Q HN 0.744 nan 8.270 nan 0.000 0.450 121 H N -0.595 118.507 119.070 0.053 0.000 2.581 121 H HA 0.267 4.821 4.556 -0.003 0.000 0.275 121 H C 0.952 176.168 175.328 -0.187 0.000 1.126 121 H CA -0.392 55.636 56.048 -0.032 0.000 1.097 121 H CB 0.750 30.482 29.762 -0.050 0.000 1.626 121 H HN 0.107 nan 8.280 nan 0.000 0.565 122 K N 0.523 120.804 120.400 -0.197 0.000 2.211 122 K HA -0.047 4.271 4.320 -0.003 0.000 0.203 122 K C -0.628 175.324 176.600 -1.080 0.000 1.050 122 K CA 1.076 57.012 56.287 -0.586 0.000 0.945 122 K CB 0.352 32.473 32.500 -0.632 0.000 0.732 122 K HN 0.207 nan 8.250 nan 0.000 0.451 123 Y N -1.666 118.288 120.300 -0.576 0.000 2.512 123 Y HA 0.182 4.730 4.550 -0.003 0.000 0.348 123 Y C 1.054 176.542 175.900 -0.686 0.000 0.990 123 Y CA -0.967 56.668 58.100 -0.774 0.000 1.033 123 Y CB 2.135 39.792 38.460 -1.338 0.000 1.259 123 Y HN -0.222 nan 8.280 nan 0.000 0.461 124 T N -0.441 113.961 114.554 -0.254 0.000 2.894 124 T HA -0.069 4.279 4.350 -0.003 0.000 0.258 124 T C 0.474 175.069 174.700 -0.174 0.000 1.043 124 T CA 0.918 62.925 62.100 -0.155 0.000 1.141 124 T CB -0.030 68.796 68.868 -0.068 0.000 0.873 124 T HN 0.447 nan 8.240 nan 0.000 0.449 125 N N -0.350 118.226 118.700 -0.207 0.000 2.682 125 N HA 0.114 4.852 4.740 -0.003 0.000 0.252 125 N C -0.365 175.129 175.510 -0.026 0.000 1.081 125 N CA -0.379 52.627 53.050 -0.072 0.000 0.844 125 N CB 0.582 39.071 38.487 0.003 0.000 1.167 125 N HN 0.289 nan 8.380 nan 0.000 0.523 126 W N 2.649 124.045 121.300 0.161 0.000 2.358 126 W HA -0.192 4.466 4.660 -0.003 0.000 0.303 126 W C 2.515 179.192 176.519 0.263 0.000 1.208 126 W CA 1.702 59.188 57.345 0.235 0.000 1.274 126 W CB -0.026 29.572 29.460 0.230 0.000 1.138 126 W HN 0.525 nan 8.180 nan 0.000 0.515 127 K N 0.851 121.482 120.400 0.384 0.000 1.980 127 K HA -0.192 4.126 4.320 -0.003 0.000 0.223 127 K C 1.951 178.662 176.600 0.185 0.000 1.052 127 K CA 2.561 58.991 56.287 0.239 0.000 0.974 127 K CB -1.743 30.852 32.500 0.158 0.000 0.734 127 K HN 0.227 nan 8.250 nan 0.000 0.447 128 A N 0.293 123.193 122.820 0.134 0.000 1.906 128 A HA -0.211 4.107 4.320 -0.003 0.000 0.222 128 A C 2.220 179.848 177.584 0.074 0.000 1.282 128 A CA 2.736 54.821 52.037 0.080 0.000 0.675 128 A CB -1.028 nan 19.000 nan 0.000 0.838 128 A HN 1.002 nan 8.150 nan 0.000 0.469 129 F N 0.612 120.542 119.950 -0.035 0.000 2.120 129 F HA -0.199 4.326 4.527 -0.003 0.000 0.300 129 F C 2.557 178.356 175.800 -0.002 0.000 1.095 129 F CA 2.593 60.541 58.000 -0.088 0.000 1.249 129 F CB -0.279 38.617 39.000 -0.173 0.000 0.995 129 F HN 0.273 nan 8.300 nan 0.000 0.480 130 L N -0.155 121.130 121.223 0.105 0.000 2.131 130 L HA 0.161 4.499 4.340 -0.003 0.000 0.206 130 L C 2.764 179.564 176.870 -0.118 0.000 1.087 130 L CA 1.700 56.520 54.840 -0.034 0.000 0.767 130 L CB -2.157 39.963 42.059 0.102 0.000 0.917 130 L HN 0.347 nan 8.230 nan 0.000 0.441 131 V N -0.727 119.152 119.914 -0.058 0.000 2.295 131 V HA -0.317 3.801 4.120 -0.003 0.000 0.246 131 V C 2.593 178.619 176.094 -0.112 0.000 1.049 131 V CA 2.998 65.259 62.300 -0.064 0.000 1.024 131 V CB -0.853 30.953 31.823 -0.027 0.000 0.648 131 V HN 0.625 nan 8.190 nan 0.000 0.447 132 K N -0.639 119.672 120.400 -0.149 0.000 2.097 132 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 132 K C 2.455 178.913 176.600 -0.236 0.000 1.049 132 K CA 1.396 57.577 56.287 -0.177 0.000 0.933 132 K CB -0.090 32.295 32.500 -0.192 0.000 0.717 132 K HN 0.485 nan 8.250 nan 0.000 0.442 133 R N 0.239 120.520 120.500 -0.366 0.000 2.161 133 R HA 0.052 4.390 4.340 -0.003 0.000 0.213 133 R C 2.043 178.215 176.300 -0.212 0.000 1.055 133 R CA 0.832 56.720 56.100 -0.352 0.000 0.996 133 R CB -0.029 29.926 30.300 -0.575 0.000 0.901 133 R HN 0.224 nan 8.270 nan 0.000 0.456 134 L N -0.171 120.944 121.223 -0.180 0.000 2.515 134 L HA 0.142 4.480 4.340 -0.003 0.000 0.223 134 L C 0.492 177.305 176.870 -0.095 0.000 1.079 134 L CA 0.063 54.827 54.840 -0.127 0.000 0.857 134 L CB 0.110 42.097 42.059 -0.120 0.000 1.050 134 L HN -0.136 nan 8.230 nan 0.000 0.476 135 T N 1.312 115.811 114.554 -0.091 0.000 2.792 135 T HA 0.218 4.566 4.350 -0.003 0.000 0.286 135 T C 1.149 175.812 174.700 -0.063 0.000 0.970 135 T CA 1.152 63.212 62.100 -0.068 0.000 1.187 135 T CB 0.306 69.137 68.868 -0.063 0.000 0.915 135 T HN 0.609 nan 8.240 nan 0.000 0.529 136 G N 2.725 111.493 108.800 -0.053 0.000 2.162 136 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.260 136 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.260 136 G C 0.316 175.183 174.900 -0.055 0.000 0.976 136 G CA -0.082 44.989 45.100 -0.048 0.000 0.655 136 G HN 1.172 nan 8.290 nan 0.000 0.533 137 A N -0.297 122.485 122.820 -0.064 0.000 2.445 137 A HA 0.728 5.046 4.320 -0.003 0.000 0.242 137 A C 0.740 178.284 177.584 -0.067 0.000 1.075 137 A CA 1.294 53.290 52.037 -0.069 0.000 0.777 137 A CB 0.263 19.216 19.000 -0.079 0.000 1.013 137 A HN 1.869 nan 8.150 nan 0.000 0.493 138 K N 0.789 121.145 120.400 -0.073 0.000 2.234 138 K HA 0.597 4.915 4.320 -0.003 0.000 0.282 138 K C 0.144 176.683 176.600 -0.102 0.000 1.039 138 K CA 0.248 56.485 56.287 -0.083 0.000 0.928 138 K CB 1.079 33.527 32.500 -0.086 0.000 1.039 138 K HN 1.129 nan 8.250 nan 0.000 0.470 139 T N 0.703 115.191 114.554 -0.110 0.000 2.626 139 T HA 0.673 5.021 4.350 -0.003 0.000 0.279 139 T C -0.707 173.878 174.700 -0.192 0.000 0.983 139 T CA -0.532 61.485 62.100 -0.139 0.000 1.059 139 T CB 0.450 69.256 68.868 -0.102 0.000 1.396 139 T HN 0.480 nan 8.240 nan 0.000 0.519 140 L N 3.122 124.193 121.223 -0.253 0.000 2.417 140 L HA 0.409 4.747 4.340 -0.003 0.000 0.268 140 L C -1.783 174.989 176.870 -0.162 0.000 1.158 140 L CA -1.875 52.745 54.840 -0.368 0.000 0.819 140 L CB 0.168 41.828 42.059 -0.665 0.000 1.112 140 L HN 0.538 nan 8.230 nan 0.000 0.458 141 P HA 0.109 nan 4.420 nan 0.000 0.270 141 P C -2.332 175.017 177.300 0.081 0.000 1.223 141 P CA -1.350 61.765 63.100 0.025 0.000 0.785 141 P CB 0.108 31.855 31.700 0.079 0.000 0.923 142 P HA -0.009 nan 4.420 nan 0.000 0.233 142 P C 0.996 178.373 177.300 0.128 0.000 1.167 142 P CA 1.471 64.629 63.100 0.097 0.000 0.770 142 P CB -0.586 31.158 31.700 0.072 0.000 0.837 143 D N -1.469 119.009 120.400 0.131 0.000 2.340 143 D HA -0.017 4.621 4.640 -0.003 0.000 0.220 143 D C 1.360 177.749 176.300 0.149 0.000 1.039 143 D CA -0.293 53.779 54.000 0.119 0.000 0.866 143 D CB -1.184 39.670 40.800 0.090 0.000 0.913 143 D HN 0.030 nan 8.370 nan 0.000 0.523 144 F N 1.400 121.364 119.950 0.023 0.000 2.069 144 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 144 F C 2.728 178.540 175.800 0.019 0.000 1.113 144 F CA 2.057 60.067 58.000 0.017 0.000 1.214 144 F CB -0.300 38.693 39.000 -0.011 0.000 0.978 144 F HN 0.153 nan 8.300 nan 0.000 0.474 145 S N -0.082 115.681 115.700 0.105 0.000 2.359 145 S HA -0.324 4.144 4.470 -0.003 0.000 0.223 145 S C 1.804 176.357 174.600 -0.078 0.000 1.039 145 S CA 1.847 60.033 58.200 -0.023 0.000 1.042 145 S CB -0.462 62.768 63.200 0.050 0.000 0.915 145 S HN 0.471 nan 8.310 nan 0.000 0.439 146 Q N 0.804 120.595 119.800 -0.016 0.000 2.135 146 Q HA -0.064 4.274 4.340 -0.003 0.000 0.204 146 Q C 2.109 178.075 176.000 -0.057 0.000 0.981 146 Q CA 1.358 57.149 55.803 -0.020 0.000 0.856 146 Q CB -0.140 28.608 28.738 0.018 0.000 0.902 146 Q HN 0.455 nan 8.270 nan 0.000 0.425 147 K N -0.531 119.818 120.400 -0.086 0.000 2.057 147 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 147 K C 2.016 178.527 176.600 -0.148 0.000 1.050 147 K CA 1.168 57.400 56.287 -0.093 0.000 0.935 147 K CB -0.174 32.283 32.500 -0.070 0.000 0.715 147 K HN -0.016 nan 8.250 nan 0.000 0.439 148 V N 1.731 121.479 119.914 -0.276 0.000 2.233 148 V HA -0.330 3.788 4.120 -0.003 0.000 0.247 148 V C 2.750 178.750 176.094 -0.157 0.000 1.050 148 V CA 2.412 64.565 62.300 -0.245 0.000 1.010 148 V CB -1.191 30.435 31.823 -0.328 0.000 0.637 148 V HN 0.528 nan 8.190 nan 0.000 0.444 149 S N -0.557 115.064 115.700 -0.132 0.000 2.374 149 S HA -0.333 4.135 4.470 -0.003 0.000 0.227 149 S C 1.945 176.475 174.600 -0.116 0.000 1.037 149 S CA 2.263 60.399 58.200 -0.106 0.000 1.024 149 S CB -0.499 62.660 63.200 -0.069 0.000 0.861 149 S HN 0.672 nan 8.310 nan 0.000 0.456 150 E N 0.933 121.076 120.200 -0.095 0.000 2.047 150 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 150 E C 2.434 178.965 176.600 -0.115 0.000 0.987 150 E CA 1.309 57.658 56.400 -0.086 0.000 0.799 150 E CB -0.085 29.590 29.700 -0.043 0.000 0.752 150 E HN 0.753 nan 8.360 nan 0.000 0.449 151 S N 0.147 115.794 115.700 -0.088 0.000 2.528 151 S HA -0.122 4.346 4.470 -0.003 0.000 0.244 151 S C 1.389 175.887 174.600 -0.170 0.000 0.982 151 S CA 0.767 58.934 58.200 -0.055 0.000 0.953 151 S CB -0.135 63.071 63.200 0.009 0.000 0.754 151 S HN 0.164 nan 8.310 nan 0.000 0.529 152 M N 0.641 120.057 119.600 -0.306 0.000 2.576 152 M HA 0.344 4.822 4.480 -0.003 0.000 0.322 152 M C -0.677 175.105 176.300 -0.864 0.000 1.184 152 M CA -0.048 54.898 55.300 -0.589 0.000 0.967 152 M CB 0.130 32.581 32.600 -0.248 0.000 1.372 152 M HN 0.160 nan 8.290 nan 0.000 0.509 153 Q N 1.056 120.445 119.800 -0.685 0.000 2.340 153 Q HA 0.395 4.733 4.340 -0.003 0.000 0.259 153 Q C -1.289 174.425 176.000 -0.477 0.000 0.964 153 Q CA -0.022 55.498 55.803 -0.472 0.000 0.900 153 Q CB 0.810 29.436 28.738 -0.186 0.000 1.228 153 Q HN 0.203 nan 8.270 nan 0.000 0.449 154 Y N 2.545 122.877 120.300 0.053 0.000 2.330 154 Y HA 0.289 4.837 4.550 -0.003 0.000 0.336 154 Y C -1.280 174.672 175.900 0.086 0.000 1.036 154 Y CA -2.541 55.605 58.100 0.076 0.000 1.125 154 Y CB 0.818 39.311 38.460 0.055 0.000 1.194 154 Y HN 0.455 nan 8.280 nan 0.000 0.469 155 P HA -0.052 nan 4.420 nan 0.000 0.229 155 P C -0.393 176.919 177.300 0.019 0.000 1.160 155 P CA 0.844 64.009 63.100 0.109 0.000 0.777 155 P CB 0.212 31.957 31.700 0.075 0.000 0.814 156 F N 1.099 121.045 119.950 -0.006 0.000 2.445 156 F HA 0.204 4.729 4.527 -0.003 0.000 0.359 156 F C 1.220 176.994 175.800 -0.045 0.000 1.101 156 F CA -0.175 57.773 58.000 -0.086 0.000 1.177 156 F CB 0.629 39.531 39.000 -0.163 0.000 1.110 156 F HN -0.381 nan 8.300 nan 0.000 0.522 157 K N 4.996 125.431 120.400 0.058 0.000 2.207 157 K HA 0.408 4.726 4.320 -0.003 0.000 0.255 157 K C -2.554 174.044 176.600 -0.003 0.000 0.941 157 K CA -2.126 54.196 56.287 0.059 0.000 0.825 157 K CB 1.463 34.023 32.500 0.100 0.000 1.119 157 K HN 0.186 nan 8.250 nan 0.000 0.430 158 P HA -0.150 nan 4.420 nan 0.000 0.263 158 P C -0.100 177.162 177.300 -0.063 0.000 1.162 158 P CA 0.449 63.525 63.100 -0.039 0.000 0.758 158 P CB 0.236 31.939 31.700 0.004 0.000 0.773 159 C N -0.555 118.642 119.300 -0.171 0.000 5.731 159 C HA -0.165 4.293 4.460 -0.003 0.000 0.226 159 C C 0.830 175.438 174.990 -0.637 0.000 1.398 159 C CA -0.006 58.848 59.018 -0.273 0.000 1.253 159 C CB -2.419 25.355 27.740 0.057 0.000 2.267 159 C HN 0.584 nan 8.230 nan 0.000 0.620 160 M N 1.139 120.357 119.600 -0.636 0.000 2.211 160 M HA 0.342 4.820 4.480 -0.003 0.000 0.356 160 M C 0.449 176.504 176.300 -0.409 0.000 1.216 160 M CA 0.819 55.689 55.300 -0.716 0.000 1.134 160 M CB 0.542 32.834 32.600 -0.514 0.000 1.564 160 M HN 0.296 nan 8.290 nan 0.000 0.463 161 R N 2.032 122.335 120.500 -0.328 0.000 2.540 161 R HA 0.893 5.231 4.340 -0.003 0.000 0.287 161 R C -0.465 175.814 176.300 -0.035 0.000 0.980 161 R CA -0.640 55.356 56.100 -0.173 0.000 0.966 161 R CB 1.070 31.300 30.300 -0.117 0.000 1.106 161 R HN 0.643 nan 8.270 nan 0.000 0.480 162 V N 0.241 120.151 119.914 -0.006 0.000 3.188 162 V HA 0.400 4.518 4.120 -0.003 0.000 0.305 162 V C -0.744 175.338 176.094 -0.019 0.000 1.232 162 V CA -1.107 61.242 62.300 0.082 0.000 1.043 162 V CB 2.273 34.190 31.823 0.157 0.000 1.068 162 V HN 0.655 nan 8.190 nan 0.000 0.439 163 E N 0.689 120.850 120.200 -0.065 0.000 2.242 163 E HA 0.756 5.104 4.350 -0.003 0.000 0.275 163 E C -1.366 175.151 176.600 -0.139 0.000 1.002 163 E CA -0.557 55.792 56.400 -0.084 0.000 0.841 163 E CB 2.549 32.200 29.700 -0.082 0.000 1.109 163 E HN 0.743 nan 8.360 nan 0.000 0.394 164 V N 1.377 121.219 119.914 -0.120 0.000 3.120 164 V HA 0.413 4.531 4.120 -0.003 0.000 0.303 164 V C -0.612 175.388 176.094 -0.157 0.000 1.238 164 V CA -0.688 61.483 62.300 -0.216 0.000 1.008 164 V CB 1.670 33.269 31.823 -0.373 0.000 1.064 164 V HN 0.638 nan 8.190 nan 0.000 0.434 165 V N 3.235 123.039 119.914 -0.184 0.000 2.832 165 V HA 0.114 4.232 4.120 -0.003 0.000 0.299 165 V C 0.484 176.536 176.094 -0.070 0.000 1.201 165 V CA 1.367 63.624 62.300 -0.072 0.000 1.325 165 V CB 0.130 31.923 31.823 -0.049 0.000 0.871 165 V HN 0.892 nan 8.190 nan 0.000 0.509 166 D N 4.885 125.306 120.400 0.036 0.000 2.352 166 D HA 0.425 5.063 4.640 -0.003 0.000 0.245 166 D C 1.244 177.579 176.300 0.058 0.000 1.224 166 D CA 0.468 54.478 54.000 0.017 0.000 0.879 166 D CB 1.318 42.118 40.800 -0.001 0.000 1.057 166 D HN 0.822 nan 8.370 nan 0.000 0.491 167 K N 3.245 123.691 120.400 0.076 0.000 2.218 167 K HA -0.186 4.132 4.320 -0.003 0.000 0.205 167 K C 2.066 178.726 176.600 0.099 0.000 1.046 167 K CA 2.135 58.504 56.287 0.138 0.000 0.933 167 K CB -0.839 31.813 32.500 0.252 0.000 0.728 167 K HN 0.566 nan 8.250 nan 0.000 0.454 168 R N -0.182 120.357 120.500 0.064 0.000 2.308 168 R HA 0.133 4.471 4.340 -0.003 0.000 0.202 168 R C 0.836 177.191 176.300 0.093 0.000 0.898 168 R CA 0.764 56.897 56.100 0.055 0.000 1.046 168 R CB -0.169 30.141 30.300 0.017 0.000 1.026 168 R HN 0.744 nan 8.270 nan 0.000 0.512 169 H N 0.199 119.266 119.070 -0.006 0.000 2.643 169 H HA 0.283 4.837 4.556 -0.003 0.000 0.229 169 H C 0.299 175.647 175.328 0.034 0.000 1.410 169 H CA -0.656 55.388 56.048 -0.008 0.000 1.458 169 H CB -0.021 29.718 29.762 -0.037 0.000 1.792 169 H HN 0.148 nan 8.280 nan 0.000 0.563 170 L N 0.744 122.078 121.223 0.185 0.000 2.189 170 L HA -0.222 4.116 4.340 -0.003 0.000 0.214 170 L C 2.661 179.706 176.870 0.291 0.000 1.097 170 L CA 1.353 56.331 54.840 0.229 0.000 0.764 170 L CB -0.353 41.853 42.059 0.245 0.000 0.900 170 L HN 0.449 nan 8.230 nan 0.000 0.436 171 C N 0.312 119.773 119.300 0.269 0.000 2.449 171 C HA -0.037 4.421 4.460 -0.003 0.000 0.283 171 C C 1.721 176.847 174.990 0.227 0.000 1.453 171 C CA 0.006 59.140 59.018 0.194 0.000 1.779 171 C CB -1.229 26.546 27.740 0.058 0.000 1.779 171 C HN 0.451 nan 8.230 nan 0.000 0.546 172 R N -0.202 120.504 120.500 0.342 0.000 2.888 172 R HA 0.574 4.912 4.340 -0.003 0.000 0.264 172 R C -0.796 175.659 176.300 0.257 0.000 1.045 172 R CA -0.158 56.113 56.100 0.285 0.000 0.962 172 R CB 1.058 31.324 30.300 -0.057 0.000 1.210 172 R HN 0.243 nan 8.270 nan 0.000 0.479 173 T N -0.954 113.728 114.554 0.213 0.000 2.940 173 T HA 0.630 4.978 4.350 -0.003 0.000 0.288 173 T C -0.164 174.595 174.700 0.099 0.000 1.033 173 T CA -0.943 61.227 62.100 0.117 0.000 1.033 173 T CB 1.925 70.843 68.868 0.082 0.000 1.079 173 T HN 0.622 nan 8.240 nan 0.000 0.496 174 R N 0.161 120.713 120.500 0.086 0.000 2.888 174 R HA 0.733 5.071 4.340 -0.003 0.000 0.264 174 R C -1.268 175.105 176.300 0.121 0.000 1.045 174 R CA -0.998 55.164 56.100 0.104 0.000 0.962 174 R CB 2.344 32.701 30.300 0.095 0.000 1.210 174 R HN 0.519 nan 8.270 nan 0.000 0.479 175 V N 1.418 121.405 119.914 0.120 0.000 2.439 175 V HA 0.644 4.762 4.120 -0.003 0.000 0.282 175 V C -0.233 175.909 176.094 0.080 0.000 1.039 175 V CA -0.313 62.026 62.300 0.065 0.000 0.913 175 V CB 1.361 33.211 31.823 0.045 0.000 0.983 175 V HN 0.889 nan 8.190 nan 0.000 0.460 176 A N 4.640 127.434 122.820 -0.044 0.000 2.423 176 A HA 0.954 5.272 4.320 -0.003 0.000 0.304 176 A C -1.027 176.455 177.584 -0.170 0.000 1.104 176 A CA -0.597 51.343 52.037 -0.161 0.000 0.757 176 A CB 2.000 20.771 19.000 -0.381 0.000 1.313 176 A HN 0.616 nan 8.150 nan 0.000 0.423 177 V N 0.358 120.140 119.914 -0.219 0.000 2.769 177 V HA 0.450 4.568 4.120 -0.003 0.000 0.312 177 V C -0.272 175.652 176.094 -0.282 0.000 1.061 177 V CA -0.726 61.391 62.300 -0.306 0.000 0.931 177 V CB 1.837 33.363 31.823 -0.496 0.000 1.010 177 V HN 0.650 nan 8.190 nan 0.000 0.433 178 V N 2.642 122.391 119.914 -0.275 0.000 2.455 178 V HA 0.432 4.550 4.120 -0.003 0.000 0.273 178 V C 1.132 177.098 176.094 -0.212 0.000 1.045 178 V CA 0.950 63.111 62.300 -0.231 0.000 0.976 178 V CB 0.675 32.403 31.823 -0.158 0.000 0.993 178 V HN 1.186 nan 8.190 nan 0.000 0.475 179 E N 3.107 123.177 120.200 -0.215 0.000 2.251 179 E HA 0.220 4.568 4.350 -0.003 0.000 0.194 179 E C 0.919 177.436 176.600 -0.139 0.000 0.964 179 E CA 0.807 57.114 56.400 -0.154 0.000 0.868 179 E CB 0.405 30.020 29.700 -0.142 0.000 0.828 179 E HN 0.635 nan 8.360 nan 0.000 0.481 180 S N -0.985 114.590 115.700 -0.208 0.000 2.549 180 S HA 0.644 5.112 4.470 -0.003 0.000 0.280 180 S C -1.083 173.422 174.600 -0.158 0.000 1.109 180 S CA -0.461 57.649 58.200 -0.149 0.000 0.905 180 S CB 2.218 65.343 63.200 -0.124 0.000 1.081 180 S HN 0.376 nan 8.310 nan 0.000 0.477 181 V N 3.461 123.341 119.914 -0.056 0.000 2.443 181 V HA 0.527 4.645 4.120 -0.003 0.000 0.293 181 V C -1.084 175.025 176.094 0.025 0.000 1.021 181 V CA -0.592 61.678 62.300 -0.049 0.000 0.848 181 V CB 1.264 33.070 31.823 -0.028 0.000 0.998 181 V HN 0.735 nan 8.190 nan 0.000 0.424 182 I N 3.735 124.360 120.570 0.093 0.000 2.420 182 I HA 0.503 4.671 4.170 -0.003 0.000 0.282 182 I C 1.127 177.263 176.117 0.033 0.000 1.019 182 I CA -0.095 61.271 61.300 0.110 0.000 1.130 182 I CB 0.796 38.933 38.000 0.229 0.000 1.262 182 I HN 0.895 nan 8.210 nan 0.000 0.454 183 G N 4.622 113.364 108.800 -0.096 0.000 2.225 183 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.267 183 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.267 183 G C 1.019 175.649 174.900 -0.449 0.000 1.024 183 G CA 0.702 45.728 45.100 -0.123 0.000 0.784 183 G HN 1.613 nan 8.290 nan 0.000 0.507 184 G N -1.825 106.261 108.800 -1.190 0.000 2.175 184 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 184 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 184 G C 0.363 174.804 174.900 -0.764 0.000 0.982 184 G CA 0.738 45.146 45.100 -1.154 0.000 0.641 184 G HN 0.953 nan 8.290 nan 0.000 0.527 185 R N 0.041 120.345 120.500 -0.326 0.000 2.265 185 R HA 0.602 4.940 4.340 -0.003 0.000 0.319 185 R C 0.098 176.373 176.300 -0.041 0.000 1.006 185 R CA -0.479 55.578 56.100 -0.071 0.000 0.880 185 R CB 0.788 31.242 30.300 0.256 0.000 1.077 185 R HN 0.259 nan 8.270 nan 0.000 0.454 186 L N 2.763 123.881 121.223 -0.175 0.000 2.295 186 L HA 0.499 4.837 4.340 -0.003 0.000 0.285 186 L C 0.901 177.360 176.870 -0.686 0.000 1.035 186 L CA -0.773 53.853 54.840 -0.357 0.000 0.806 186 L CB 1.295 43.132 42.059 -0.369 0.000 1.214 186 L HN 0.604 nan 8.230 nan 0.000 0.426 187 R N 4.461 124.230 120.500 -1.218 0.000 2.210 187 R HA 0.624 4.962 4.340 -0.003 0.000 0.338 187 R C -0.792 175.069 176.300 -0.731 0.000 1.062 187 R CA -0.301 54.842 56.100 -1.596 0.000 0.902 187 R CB -0.312 29.007 30.300 -1.635 0.000 1.050 187 R HN 0.604 nan 8.270 nan 0.000 0.461 188 L N 1.995 122.893 121.223 -0.542 0.000 2.307 188 L HA 0.610 4.948 4.340 -0.003 0.000 0.282 188 L C -0.320 176.343 176.870 -0.345 0.000 1.051 188 L CA -1.178 53.443 54.840 -0.364 0.000 0.804 188 L CB 2.211 44.102 42.059 -0.281 0.000 1.197 188 L HN 0.385 nan 8.230 nan 0.000 0.431 189 V N 2.829 122.572 119.914 -0.284 0.000 2.378 189 V HA 0.295 4.413 4.120 -0.003 0.000 0.288 189 V C -0.330 175.668 176.094 -0.161 0.000 1.016 189 V CA -0.802 61.393 62.300 -0.175 0.000 0.840 189 V CB 0.906 32.679 31.823 -0.084 0.000 0.994 189 V HN 0.394 nan 8.190 nan 0.000 0.431 190 Y N 1.980 122.265 120.300 -0.026 0.000 2.757 190 Y HA -0.043 4.505 4.550 -0.003 0.000 0.344 190 Y C 1.714 177.611 175.900 -0.005 0.000 1.263 190 Y CA 0.524 58.609 58.100 -0.025 0.000 1.493 190 Y CB 0.484 38.934 38.460 -0.017 0.000 1.342 190 Y HN 0.668 nan 8.280 nan 0.000 0.627 191 E N 1.373 121.684 120.200 0.184 0.000 2.028 191 E HA -0.110 4.238 4.350 -0.003 0.000 0.190 191 E C 0.392 177.060 176.600 0.113 0.000 0.984 191 E CA 1.096 57.574 56.400 0.131 0.000 0.800 191 E CB 0.123 29.890 29.700 0.112 0.000 0.758 191 E HN 0.700 nan 8.360 nan 0.000 0.448 192 E N 1.447 121.705 120.200 0.097 0.000 2.014 192 E HA 0.266 4.614 4.350 -0.003 0.000 0.275 192 E C -0.358 176.272 176.600 0.050 0.000 0.997 192 E CA -0.353 56.082 56.400 0.058 0.000 0.804 192 E CB 0.617 30.334 29.700 0.029 0.000 1.090 192 E HN 0.198 nan 8.360 nan 0.000 0.401 193 S N 0.497 116.235 115.700 0.063 0.000 2.565 193 S HA 0.506 4.974 4.470 -0.003 0.000 0.276 193 S C 1.010 175.616 174.600 0.011 0.000 1.326 193 S CA 0.243 58.483 58.200 0.067 0.000 1.045 193 S CB 1.542 64.795 63.200 0.088 0.000 0.918 193 S HN 0.937 nan 8.310 nan 0.000 0.505 194 E N 0.938 121.127 120.200 -0.018 0.000 2.415 194 E HA 0.148 4.497 4.350 -0.003 0.000 0.197 194 E C 0.411 177.009 176.600 -0.004 0.000 1.007 194 E CA 0.696 57.076 56.400 -0.034 0.000 0.890 194 E CB -0.362 29.288 29.700 -0.085 0.000 0.891 194 E HN 0.952 nan 8.360 nan 0.000 0.496 195 D N -2.853 117.560 120.400 0.021 0.000 2.652 195 D HA 0.228 4.866 4.640 -0.003 0.000 0.285 195 D C 0.737 177.062 176.300 0.043 0.000 1.173 195 D CA -0.675 53.342 54.000 0.029 0.000 0.981 195 D CB 1.040 41.858 40.800 0.031 0.000 1.440 195 D HN -0.005 nan 8.370 nan 0.000 0.485 196 R N -0.507 120.015 120.500 0.036 0.000 2.081 196 R HA -0.023 4.315 4.340 -0.003 0.000 0.235 196 R C 0.933 177.261 176.300 0.046 0.000 1.131 196 R CA 2.217 58.339 56.100 0.036 0.000 0.960 196 R CB -0.493 29.823 30.300 0.027 0.000 0.856 196 R HN 0.744 nan 8.270 nan 0.000 0.436 201 W N 6.199 127.171 121.300 -0.546 0.000 2.469 201 W HA 0.673 5.330 4.660 -0.003 0.000 0.320 201 W C -0.409 175.784 176.519 -0.543 0.000 1.086 201 W CA -0.414 56.694 57.345 -0.395 0.000 1.211 201 W CB 1.717 31.043 29.460 -0.224 0.000 1.298 201 W HN 0.816 nan 8.180 nan 0.000 0.525 202 C N 0.942 120.218 119.300 -0.041 0.000 3.285 202 C HA 0.445 4.903 4.460 -0.003 0.000 0.325 202 C C -0.125 174.867 174.990 0.003 0.000 1.304 202 C CA -1.061 57.942 59.018 -0.024 0.000 1.319 202 C CB 1.092 28.868 27.740 0.060 0.000 1.640 202 C HN 0.792 nan 8.230 nan 0.000 0.477 203 H N 2.068 121.094 119.070 -0.073 0.000 2.745 203 H HA 0.188 4.742 4.556 -0.003 0.000 0.373 203 H C 1.308 176.487 175.328 -0.248 0.000 1.226 203 H CA 1.177 57.147 56.048 -0.130 0.000 1.435 203 H CB 1.187 30.867 29.762 -0.136 0.000 1.461 203 H HN 0.945 nan 8.280 nan 0.000 0.616 204 M N 1.966 121.161 119.600 -0.676 0.000 2.492 204 M HA -0.028 4.450 4.480 -0.003 0.000 0.262 204 M C -0.031 176.152 176.300 -0.195 0.000 1.090 204 M CA 1.088 55.952 55.300 -0.727 0.000 1.110 204 M CB 0.016 31.962 32.600 -1.092 0.000 1.407 204 M HN 0.336 nan 8.290 nan 0.000 0.470 205 H N 0.777 119.988 119.070 0.234 0.000 2.517 205 H HA 0.353 4.907 4.556 -0.003 0.000 0.282 205 H C 0.420 175.790 175.328 0.070 0.000 1.023 205 H CA -0.551 55.596 56.048 0.164 0.000 1.169 205 H CB -0.310 29.546 29.762 0.156 0.000 1.454 205 H HN 0.383 nan 8.280 nan 0.000 0.556 206 S N 2.160 117.949 115.700 0.147 0.000 2.558 206 S HA -0.019 4.449 4.470 -0.003 0.000 0.293 206 S C -1.216 173.407 174.600 0.038 0.000 1.292 206 S CA -0.951 57.291 58.200 0.070 0.000 1.063 206 S CB 0.891 64.124 63.200 0.054 0.000 0.831 206 S HN 0.094 nan 8.310 nan 0.000 0.499 207 P HA -0.003 nan 4.420 nan 0.000 0.225 207 P C 0.844 178.115 177.300 -0.048 0.000 1.148 207 P CA 0.892 64.029 63.100 0.061 0.000 0.779 207 P CB 0.057 31.851 31.700 0.157 0.000 0.780 208 L N -1.190 119.994 121.223 -0.064 0.000 2.554 208 L HA 0.121 4.459 4.340 -0.003 0.000 0.226 208 L C 1.248 177.869 176.870 -0.414 0.000 1.137 208 L CA 0.043 54.815 54.840 -0.114 0.000 0.863 208 L CB -0.471 41.629 42.059 0.069 0.000 0.985 208 L HN 0.027 nan 8.230 nan 0.000 0.451 209 I N -3.776 116.444 120.570 -0.582 0.000 2.603 209 I HA 0.530 4.698 4.170 -0.003 0.000 0.300 209 I C -0.608 174.838 176.117 -1.118 0.000 1.017 209 I CA -0.542 60.427 61.300 -0.552 0.000 1.098 209 I CB 1.918 39.872 38.000 -0.078 0.000 1.279 209 I HN -0.124 nan 8.210 nan 0.000 0.437 210 H N 2.646 121.323 119.070 -0.654 0.000 3.016 210 H HA 0.327 4.881 4.556 -0.003 0.000 0.362 210 H C -0.816 173.814 175.328 -1.162 0.000 1.233 210 H CA -0.625 54.638 56.048 -1.308 0.000 1.124 210 H CB 1.579 30.364 29.762 -1.628 0.000 1.850 210 H HN 0.797 nan 8.280 nan 0.000 0.549 211 H N 0.204 118.554 119.070 -1.200 0.000 2.913 211 H HA 0.099 4.653 4.556 -0.003 0.000 0.365 211 H C -0.074 175.211 175.328 -0.072 0.000 1.155 211 H CA -0.099 55.751 56.048 -0.329 0.000 1.417 211 H CB 0.277 29.981 29.762 -0.096 0.000 1.386 211 H HN 0.108 nan 8.280 nan 0.000 0.614 212 I N 1.773 122.372 120.570 0.047 0.000 2.452 212 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 212 I C 1.546 177.654 176.117 -0.014 0.000 1.079 212 I CA 0.786 62.075 61.300 -0.019 0.000 1.387 212 I CB -0.161 37.867 38.000 0.047 0.000 1.404 212 I HN 1.008 nan 8.210 nan 0.000 0.522 213 G N 4.677 113.388 108.800 -0.149 0.000 2.231 213 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.206 213 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.206 213 G C 0.699 175.473 174.900 -0.210 0.000 0.996 213 G CA 0.392 45.411 45.100 -0.135 0.000 0.645 213 G HN 0.840 nan 8.290 nan 0.000 0.498 214 W N 2.214 123.100 121.300 -0.690 0.000 2.338 214 W HA -0.002 4.656 4.660 -0.004 0.000 0.304 214 W C 2.378 178.640 176.519 -0.427 0.000 1.212 214 W CA 2.801 59.740 57.345 -0.676 0.000 1.264 214 W CB -0.289 28.614 29.460 -0.928 0.000 1.142 214 W HN 0.216 nan 8.180 nan 0.000 0.512 215 S N 0.274 115.796 115.700 -0.297 0.000 2.348 215 S HA -0.228 4.240 4.470 -0.003 0.000 0.221 215 S C 1.847 176.277 174.600 -0.283 0.000 1.033 215 S CA 1.506 59.499 58.200 -0.345 0.000 1.010 215 S CB -0.622 62.575 63.200 -0.004 0.000 0.891 215 S HN 0.312 nan 8.310 nan 0.000 0.442 216 R N 1.105 121.424 120.500 -0.301 0.000 2.096 216 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 216 R C 2.662 178.861 176.300 -0.169 0.000 1.127 216 R CA 1.655 57.647 56.100 -0.181 0.000 0.968 216 R CB -0.357 29.782 30.300 -0.269 0.000 0.861 216 R HN 0.575 nan 8.270 nan 0.000 0.440 217 S N -0.146 115.410 115.700 -0.240 0.000 2.383 217 S HA -0.122 4.346 4.470 -0.003 0.000 0.227 217 S C 2.092 176.537 174.600 -0.258 0.000 1.026 217 S CA 1.224 59.306 58.200 -0.196 0.000 0.981 217 S CB -0.514 62.615 63.200 -0.118 0.000 0.818 217 S HN 0.374 nan 8.310 nan 0.000 0.472 218 I N -2.409 117.874 120.570 -0.478 0.000 3.645 218 I HA 0.679 4.847 4.170 -0.003 0.000 0.300 218 I C 1.664 177.625 176.117 -0.260 0.000 1.260 218 I CA 0.433 61.476 61.300 -0.429 0.000 1.365 218 I CB -0.888 36.710 38.000 -0.671 0.000 1.077 218 I HN 0.854 nan 8.210 nan 0.000 0.439 219 G N 0.091 108.768 108.800 -0.205 0.000 2.168 219 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.197 219 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.197 219 G C 0.056 174.934 174.900 -0.036 0.000 0.997 219 G CA 0.199 45.252 45.100 -0.078 0.000 0.658 219 G HN 0.943 nan 8.290 nan 0.000 0.513 220 H N 1.790 120.742 119.070 -0.197 0.000 2.580 220 H HA 0.475 5.029 4.556 -0.003 0.000 0.322 220 H C 0.948 176.313 175.328 0.062 0.000 1.082 220 H CA -0.250 55.733 56.048 -0.107 0.000 1.383 220 H CB 0.613 30.208 29.762 -0.278 0.000 1.450 220 H HN 0.334 nan 8.280 nan 0.000 0.505 221 R N 3.726 124.306 120.500 0.134 0.000 2.734 221 R HA 0.141 4.479 4.340 -0.003 0.000 0.266 221 R C -0.266 176.191 176.300 0.262 0.000 1.044 221 R CA 0.454 56.596 56.100 0.070 0.000 1.128 221 R CB 0.320 30.584 30.300 -0.060 0.000 1.010 221 R HN 0.431 nan 8.270 nan 0.000 0.461 235 F N -0.546 119.459 119.950 0.092 0.000 2.664 235 F HA 0.501 5.027 4.527 -0.003 0.000 0.317 235 F C -0.922 174.896 175.800 0.030 0.000 1.108 235 F CA -1.296 56.737 58.000 0.055 0.000 0.957 235 F CB 0.730 39.752 39.000 0.037 0.000 1.365 235 F HN 0.122 nan 8.300 nan 0.000 0.475 236 D N 1.159 121.655 120.400 0.160 0.000 2.390 236 D HA 0.214 4.852 4.640 -0.003 0.000 0.249 236 D C -0.203 176.137 176.300 0.067 0.000 1.144 236 D CA 0.096 54.144 54.000 0.080 0.000 0.880 236 D CB 1.299 42.179 40.800 0.133 0.000 1.182 236 D HN 0.596 nan 8.370 nan 0.000 0.451 237 T N 4.078 118.621 114.554 -0.019 0.000 2.817 237 T HA 0.183 4.531 4.350 -0.003 0.000 0.295 237 T C -2.182 172.530 174.700 0.020 0.000 0.958 237 T CA -1.013 61.018 62.100 -0.115 0.000 1.157 237 T CB 0.361 69.118 68.868 -0.186 0.000 0.898 237 T HN 0.101 nan 8.240 nan 0.000 0.536 238 P HA 0.109 nan 4.420 nan 0.000 0.262 238 P C -1.856 175.445 177.300 0.001 0.000 1.199 238 P CA -1.214 61.900 63.100 0.024 0.000 0.763 238 P CB 0.159 31.871 31.700 0.021 0.000 0.790 239 P HA -0.209 nan 4.420 nan 0.000 0.218 239 P C 1.247 178.706 177.300 0.265 0.000 1.146 239 P CA 1.403 64.669 63.100 0.278 0.000 0.813 239 P CB -0.500 31.223 31.700 0.038 0.000 0.778 240 H N -1.472 117.672 119.070 0.123 0.000 2.559 240 H HA 0.068 4.622 4.556 -0.003 0.000 0.273 240 H C 1.611 176.989 175.328 0.083 0.000 1.000 240 H CA 0.953 57.059 56.048 0.097 0.000 1.195 240 H CB -1.024 28.768 29.762 0.049 0.000 1.368 240 H HN 0.056 nan 8.280 nan 0.000 0.592 241 L N -0.072 120.845 121.223 -0.509 0.000 2.492 241 L HA 0.234 4.572 4.340 -0.003 0.000 0.223 241 L C 0.849 177.659 176.870 -0.100 0.000 1.132 241 L CA 0.418 54.969 54.840 -0.482 0.000 0.850 241 L CB -1.233 40.270 42.059 -0.927 0.000 0.966 241 L HN 0.043 nan 8.230 nan 0.000 0.454 242 F N 0.397 120.410 119.950 0.105 0.000 2.389 242 F HA 0.633 5.158 4.527 -0.003 0.000 0.337 242 F C 1.246 177.130 175.800 0.140 0.000 1.112 242 F CA -0.721 57.404 58.000 0.207 0.000 1.192 242 F CB 0.855 39.946 39.000 0.152 0.000 1.185 242 F HN 0.166 nan 8.300 nan 0.000 0.552 243 A N 2.136 125.146 122.820 0.317 0.000 2.591 243 A HA 0.352 4.670 4.320 -0.003 0.000 0.244 243 A C 0.407 178.077 177.584 0.145 0.000 1.031 243 A CA -0.076 52.040 52.037 0.131 0.000 0.767 243 A CB -0.946 18.113 19.000 0.099 0.000 0.942 243 A HN 0.861 nan 8.150 nan 0.000 0.514 244 K N 1.713 122.165 120.400 0.087 0.000 2.412 244 K HA 0.520 4.838 4.320 -0.003 0.000 0.284 244 K C 0.027 176.656 176.600 0.048 0.000 1.046 244 K CA 0.349 56.686 56.287 0.084 0.000 0.999 244 K CB -0.604 31.933 32.500 0.063 0.000 0.941 244 K HN 2.104 nan 8.250 nan 0.000 0.474 245 V N 1.240 121.178 119.914 0.041 0.000 2.530 245 V HA 0.640 4.758 4.120 -0.003 0.000 0.282 245 V C 0.946 177.001 176.094 -0.065 0.000 1.048 245 V CA -0.275 61.972 62.300 -0.087 0.000 0.997 245 V CB -0.030 31.657 31.823 -0.226 0.000 0.987 245 V HN 1.192 nan 8.190 nan 0.000 0.477 246 K N 3.509 123.875 120.400 -0.058 0.000 2.448 246 K HA 0.547 4.865 4.320 -0.003 0.000 0.278 246 K C 0.378 177.021 176.600 0.071 0.000 1.009 246 K CA 0.542 56.846 56.287 0.029 0.000 0.995 246 K CB -0.558 31.981 32.500 0.065 0.000 0.917 246 K HN 1.892 nan 8.250 nan 0.000 0.481 253 E N -0.343 119.897 120.200 0.066 0.000 2.351 253 E HA 0.515 4.863 4.350 -0.003 0.000 0.266 253 E C -0.468 176.247 176.600 0.192 0.000 1.031 253 E CA -0.130 56.318 56.400 0.081 0.000 0.911 253 E CB 0.756 30.466 29.700 0.016 0.000 0.986 253 E HN 0.825 nan 8.360 nan 0.000 0.446 254 W N 2.863 124.079 121.300 -0.141 0.000 3.066 254 W HA 0.497 5.155 4.660 -0.003 0.000 0.330 254 W C -1.190 175.214 176.519 -0.192 0.000 1.253 254 W CA -1.512 55.739 57.345 -0.157 0.000 1.187 254 W CB 1.050 30.481 29.460 -0.048 0.000 1.434 254 W HN 0.560 nan 8.180 nan 0.000 0.572 255 F N 2.786 122.142 119.950 -0.990 0.000 2.642 255 F HA 0.191 4.716 4.527 -0.003 0.000 0.371 255 F C 0.930 176.577 175.800 -0.254 0.000 1.120 255 F CA 1.534 59.143 58.000 -0.651 0.000 1.331 255 F CB -0.147 38.364 39.000 -0.814 0.000 1.044 255 F HN 0.237 nan 8.300 nan 0.000 0.594 256 K N 2.855 123.259 120.400 0.008 0.000 2.464 256 K HA 0.398 4.716 4.320 -0.003 0.000 0.253 256 K C -0.428 176.168 176.600 -0.006 0.000 0.933 256 K CA -0.987 55.312 56.287 0.021 0.000 0.801 256 K CB 0.772 33.275 32.500 0.005 0.000 1.271 256 K HN 0.692 nan 8.250 nan 0.000 0.430 257 E N 0.238 120.421 120.200 -0.028 0.000 2.829 257 E HA 0.163 4.511 4.350 -0.003 0.000 0.264 257 E C 1.241 177.810 176.600 -0.052 0.000 0.922 257 E CA 2.057 58.415 56.400 -0.071 0.000 0.960 257 E CB 0.197 29.851 29.700 -0.075 0.000 0.918 257 E HN 1.202 nan 8.360 nan 0.000 0.497 258 G N 2.907 111.668 108.800 -0.064 0.000 2.225 258 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.254 258 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.254 258 G C 0.349 175.247 174.900 -0.002 0.000 0.988 258 G CA 0.168 45.249 45.100 -0.031 0.000 0.625 258 G HN 0.453 nan 8.290 nan 0.000 0.527 259 M N 1.297 120.898 119.600 0.002 0.000 2.245 259 M HA 0.307 4.785 4.480 -0.003 0.000 0.344 259 M C 0.631 176.974 176.300 0.071 0.000 1.170 259 M CA 0.413 55.728 55.300 0.025 0.000 1.135 259 M CB 0.561 33.174 32.600 0.022 0.000 1.574 259 M HN -0.006 nan 8.290 nan 0.000 0.452 260 K N 4.260 124.713 120.400 0.088 0.000 2.095 260 K HA 0.828 5.146 4.320 -0.003 0.000 0.252 260 K C -0.545 176.095 176.600 0.068 0.000 0.977 260 K CA -0.547 55.837 56.287 0.161 0.000 0.900 260 K CB 1.684 34.381 32.500 0.328 0.000 1.060 260 K HN 0.741 nan 8.250 nan 0.000 0.449 261 L N -2.467 118.850 121.223 0.155 0.000 2.816 261 L HA 0.541 4.879 4.340 -0.003 0.000 0.262 261 L C -1.176 175.840 176.870 0.243 0.000 1.106 261 L CA -1.180 53.724 54.840 0.106 0.000 0.973 261 L CB 1.614 43.833 42.059 0.267 0.000 1.570 261 L HN 0.438 nan 8.230 nan 0.000 0.379 262 E N 0.128 120.440 120.200 0.186 0.000 2.227 262 E HA 0.823 5.171 4.350 -0.003 0.000 0.268 262 E C -1.090 175.670 176.600 0.266 0.000 0.907 262 E CA -0.936 55.627 56.400 0.272 0.000 0.786 262 E CB 2.398 32.254 29.700 0.260 0.000 1.191 262 E HN 0.829 nan 8.360 nan 0.000 0.411 263 A N 2.397 125.383 122.820 0.277 0.000 2.574 263 A HA 0.505 4.823 4.320 -0.003 0.000 0.297 263 A C -0.879 176.871 177.584 0.278 0.000 1.062 263 A CA -0.743 51.454 52.037 0.266 0.000 0.686 263 A CB 0.786 20.021 19.000 0.392 0.000 1.285 263 A HN 0.602 nan 8.150 nan 0.000 0.403 264 I N 1.754 122.472 120.570 0.246 0.000 2.588 264 I HA 0.064 4.232 4.170 -0.003 0.000 0.283 264 I C 0.036 176.278 176.117 0.209 0.000 1.119 264 I CA -0.001 61.437 61.300 0.230 0.000 1.419 264 I CB 0.640 38.767 38.000 0.212 0.000 1.394 264 I HN 0.621 nan 8.210 nan 0.000 0.562 265 D N 9.364 129.840 120.400 0.127 0.000 2.339 265 D HA 0.122 4.760 4.640 -0.003 0.000 0.256 265 D C -1.630 174.604 176.300 -0.111 0.000 1.214 265 D CA -2.219 51.774 54.000 -0.013 0.000 0.877 265 D CB 1.382 42.205 40.800 0.039 0.000 1.111 265 D HN 0.203 nan 8.370 nan 0.000 0.478 266 P HA -0.029 nan 4.420 nan 0.000 0.234 266 P C 1.009 178.238 177.300 -0.118 0.000 1.167 266 P CA 0.680 63.631 63.100 -0.248 0.000 0.763 266 P CB 0.267 31.669 31.700 -0.497 0.000 0.835 267 L N -2.093 119.065 121.223 -0.109 0.000 2.693 267 L HA 0.278 4.616 4.340 -0.003 0.000 0.235 267 L C 0.632 177.504 176.870 0.003 0.000 1.127 267 L CA 0.147 54.969 54.840 -0.030 0.000 0.914 267 L CB -0.033 42.015 42.059 -0.018 0.000 1.193 267 L HN -0.096 nan 8.230 nan 0.000 0.502 268 N N 0.277 118.987 118.700 0.016 0.000 2.710 268 N HA 0.195 4.933 4.740 -0.003 0.000 0.244 268 N C 0.149 175.712 175.510 0.089 0.000 1.321 268 N CA -0.171 52.911 53.050 0.054 0.000 0.758 268 N CB 0.840 39.363 38.487 0.060 0.000 1.284 268 N HN -0.010 nan 8.380 nan 0.000 0.530 269 L N 0.363 121.640 121.223 0.092 0.000 2.633 269 L HA 0.062 4.400 4.340 -0.003 0.000 0.235 269 L C 1.643 178.604 176.870 0.151 0.000 1.163 269 L CA 0.590 55.511 54.840 0.135 0.000 0.859 269 L CB -0.064 42.062 42.059 0.111 0.000 0.973 269 L HN 0.293 nan 8.230 nan 0.000 0.451 270 S N -1.673 114.096 115.700 0.115 0.000 2.561 270 S HA 0.031 4.499 4.470 -0.003 0.000 0.225 270 S C 0.826 175.535 174.600 0.182 0.000 0.977 270 S CA 0.480 58.714 58.200 0.057 0.000 0.926 270 S CB -0.011 63.214 63.200 0.042 0.000 0.769 270 S HN 0.358 nan 8.310 nan 0.000 0.533 271 T N 1.526 116.243 114.554 0.270 0.000 2.876 271 T HA 0.590 4.938 4.350 -0.003 0.000 0.289 271 T C -0.666 174.188 174.700 0.256 0.000 1.014 271 T CA -0.398 61.850 62.100 0.246 0.000 0.986 271 T CB 1.565 70.511 68.868 0.130 0.000 1.021 271 T HN 0.003 nan 8.240 nan 0.000 0.458 272 I N 2.141 122.808 120.570 0.162 0.000 2.404 272 I HA 0.506 4.674 4.170 -0.003 0.000 0.293 272 I C -0.343 175.803 176.117 0.048 0.000 0.992 272 I CA -0.545 60.798 61.300 0.072 0.000 1.149 272 I CB 1.225 39.161 38.000 -0.107 0.000 1.315 272 I HN 0.583 nan 8.210 nan 0.000 0.446 273 C N 4.757 124.106 119.300 0.082 0.000 2.667 273 C HA 0.440 4.898 4.460 -0.003 0.000 0.323 273 C C 0.217 175.232 174.990 0.041 0.000 1.214 273 C CA -0.902 58.126 59.018 0.017 0.000 1.721 273 C CB 1.734 29.504 27.740 0.049 0.000 2.275 273 C HN 0.424 nan 8.230 nan 0.000 0.491 274 V N 2.617 122.446 119.914 -0.140 0.000 2.539 274 V HA 0.362 4.480 4.120 -0.003 0.000 0.300 274 V C 0.673 176.829 176.094 0.104 0.000 1.019 274 V CA 0.979 63.214 62.300 -0.110 0.000 1.160 274 V CB -0.315 31.122 31.823 -0.644 0.000 0.901 274 V HN 1.092 nan 8.190 nan 0.000 0.481 275 A N 4.764 127.748 122.820 0.274 0.000 2.527 275 A HA 0.930 5.248 4.320 -0.003 0.000 0.293 275 A C -0.370 177.346 177.584 0.221 0.000 1.117 275 A CA -0.640 51.533 52.037 0.228 0.000 0.723 275 A CB 2.217 21.357 19.000 0.234 0.000 1.313 275 A HN 0.645 nan 8.150 nan 0.000 0.411 276 T N 1.623 116.240 114.554 0.104 0.000 2.916 276 T HA 0.431 4.779 4.350 -0.003 0.000 0.298 276 T C -0.353 174.283 174.700 -0.106 0.000 1.031 276 T CA -0.431 61.694 62.100 0.041 0.000 0.993 276 T CB 0.943 69.835 68.868 0.039 0.000 1.045 276 T HN 0.463 nan 8.240 nan 0.000 0.454 277 I N 3.721 124.229 120.570 -0.103 0.000 2.662 277 I HA 0.112 4.280 4.170 -0.003 0.000 0.285 277 I C 1.371 177.298 176.117 -0.316 0.000 1.161 277 I CA 0.319 61.495 61.300 -0.206 0.000 1.415 277 I CB 0.292 38.224 38.000 -0.112 0.000 1.385 277 I HN 0.589 nan 8.210 nan 0.000 0.552 278 R N 4.686 124.860 120.500 -0.543 0.000 2.221 278 R HA 0.192 4.530 4.340 -0.003 0.000 0.195 278 R C 0.536 176.399 176.300 -0.728 0.000 0.956 278 R CA 0.384 55.966 56.100 -0.862 0.000 1.064 278 R CB 0.212 29.418 30.300 -1.824 0.000 1.049 278 R HN 0.643 nan 8.270 nan 0.000 0.534 279 K N 0.601 120.704 120.400 -0.494 0.000 2.543 279 K HA 0.522 4.840 4.320 -0.003 0.000 0.255 279 K C -1.073 175.444 176.600 -0.138 0.000 0.934 279 K CA -0.594 55.541 56.287 -0.252 0.000 0.810 279 K CB 1.976 34.372 32.500 -0.172 0.000 1.315 279 K HN -0.092 nan 8.250 nan 0.000 0.433 280 V N 4.194 124.080 119.914 -0.045 0.000 2.370 280 V HA 0.562 4.680 4.120 -0.003 0.000 0.279 280 V C 0.141 176.275 176.094 0.066 0.000 1.029 280 V CA -0.585 61.745 62.300 0.050 0.000 0.870 280 V CB 0.563 32.473 31.823 0.145 0.000 0.984 280 V HN 0.793 nan 8.190 nan 0.000 0.451 281 L N 3.189 124.472 121.223 0.099 0.000 2.341 281 L HA 0.840 5.178 4.340 -0.003 0.000 0.267 281 L C 0.775 177.715 176.870 0.117 0.000 1.022 281 L CA -0.810 54.080 54.840 0.082 0.000 0.844 281 L CB 1.300 43.410 42.059 0.085 0.000 1.436 281 L HN 0.674 nan 8.230 nan 0.000 0.483 282 A N -0.874 121.989 122.820 0.073 0.000 2.280 282 A HA 0.255 4.573 4.320 -0.003 0.000 0.268 282 A C 0.002 177.720 177.584 0.224 0.000 1.111 282 A CA -0.147 51.934 52.037 0.075 0.000 0.814 282 A CB -0.040 18.960 19.000 0.000 0.000 1.093 282 A HN 0.884 nan 8.150 nan 0.000 0.498 283 D N -1.085 119.420 120.400 0.176 0.000 2.792 283 D HA -0.194 4.444 4.640 -0.003 0.000 0.231 283 D C 0.958 177.428 176.300 0.284 0.000 1.160 283 D CA 2.593 56.755 54.000 0.269 0.000 0.697 283 D CB -1.589 39.465 40.800 0.424 0.000 1.070 283 D HN 1.920 nan 8.370 nan 0.000 0.426 284 G N -1.496 107.392 108.800 0.145 0.000 2.148 284 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.254 284 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.254 284 G C 0.212 175.001 174.900 -0.185 0.000 0.981 284 G CA 0.191 45.310 45.100 0.032 0.000 0.670 284 G HN 0.424 nan 8.290 nan 0.000 0.528 285 F N -0.133 119.916 119.950 0.166 0.000 2.375 285 F HA 0.737 5.262 4.527 -0.003 0.000 0.333 285 F C 0.943 176.758 175.800 0.025 0.000 1.104 285 F CA -0.521 57.571 58.000 0.153 0.000 1.149 285 F CB 1.105 40.241 39.000 0.226 0.000 1.190 285 F HN -0.041 nan 8.300 nan 0.000 0.533 286 L N 4.053 125.370 121.223 0.158 0.000 2.401 286 L HA 0.483 4.821 4.340 -0.003 0.000 0.266 286 L C -0.818 176.031 176.870 -0.034 0.000 0.991 286 L CA -0.982 53.818 54.840 -0.067 0.000 0.818 286 L CB 1.886 43.744 42.059 -0.335 0.000 1.321 286 L HN 0.402 nan 8.230 nan 0.000 0.413 287 M N 4.090 123.599 119.600 -0.151 0.000 2.238 287 M HA 0.553 5.031 4.480 -0.003 0.000 0.350 287 M C -0.566 175.469 176.300 -0.442 0.000 1.138 287 M CA -0.237 54.919 55.300 -0.240 0.000 1.040 287 M CB 1.372 33.850 32.600 -0.203 0.000 1.639 287 M HN 0.398 nan 8.290 nan 0.000 0.451 288 I N 1.063 121.282 120.570 -0.585 0.000 2.608 288 I HA 0.768 4.936 4.170 -0.003 0.000 0.295 288 I C 0.375 176.041 176.117 -0.752 0.000 1.049 288 I CA -0.667 60.259 61.300 -0.623 0.000 1.063 288 I CB 2.579 40.288 38.000 -0.484 0.000 1.248 288 I HN 0.750 nan 8.210 nan 0.000 0.424 289 G N 4.977 113.541 108.800 -0.393 0.000 2.600 289 G HA2 0.811 4.769 3.960 -0.003 0.000 0.303 289 G HA3 0.811 4.769 3.960 -0.003 0.000 0.303 289 G C -1.136 173.824 174.900 0.100 0.000 1.253 289 G CA -0.580 44.487 45.100 -0.054 0.000 0.974 289 G HN 0.451 nan 8.290 nan 0.000 0.483 290 I N 1.307 122.012 120.570 0.227 0.000 2.382 290 I HA 0.178 4.346 4.170 -0.003 0.000 0.285 290 I C -0.900 175.312 176.117 0.158 0.000 1.007 290 I CA -0.784 60.647 61.300 0.217 0.000 1.142 290 I CB 1.716 39.878 38.000 0.270 0.000 1.289 290 I HN 0.254 nan 8.210 nan 0.000 0.453 291 D N 5.321 125.798 120.400 0.128 0.000 2.458 291 D HA 0.275 4.913 4.640 -0.003 0.000 0.243 291 D C 1.148 177.511 176.300 0.105 0.000 1.146 291 D CA 1.124 55.209 54.000 0.140 0.000 0.877 291 D CB 1.025 41.941 40.800 0.192 0.000 1.176 291 D HN 0.890 nan 8.370 nan 0.000 0.461 292 G N 1.442 110.316 108.800 0.122 0.000 2.175 292 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.244 292 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.244 292 G C 0.785 175.737 174.900 0.088 0.000 0.982 292 G CA 0.207 45.368 45.100 0.103 0.000 0.641 292 G HN 0.454 nan 8.290 nan 0.000 0.527 293 S N 0.746 116.507 115.700 0.102 0.000 2.902 293 S HA 0.347 4.815 4.470 -0.003 0.000 0.250 293 S C -0.108 174.557 174.600 0.108 0.000 1.046 293 S CA -0.316 57.941 58.200 0.096 0.000 1.069 293 S CB 0.508 63.769 63.200 0.102 0.000 0.967 293 S HN 0.593 nan 8.310 nan 0.000 0.530 294 E N 1.529 121.792 120.200 0.105 0.000 2.187 294 E HA 0.648 4.996 4.350 -0.003 0.000 0.268 294 E C -0.520 176.099 176.600 0.031 0.000 0.896 294 E CA -0.706 55.753 56.400 0.099 0.000 0.766 294 E CB 1.829 31.640 29.700 0.186 0.000 1.142 294 E HN 0.299 nan 8.360 nan 0.000 0.408 295 A N 1.875 124.668 122.820 -0.044 0.000 2.371 295 A HA 0.473 4.791 4.320 -0.003 0.000 0.257 295 A C 1.198 178.714 177.584 -0.115 0.000 1.089 295 A CA 0.317 52.301 52.037 -0.087 0.000 0.794 295 A CB 0.707 19.620 19.000 -0.144 0.000 1.029 295 A HN 0.832 nan 8.150 nan 0.000 0.488 296 A N 1.361 124.130 122.820 -0.085 0.000 1.883 296 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 296 A C 1.512 179.006 177.584 -0.150 0.000 1.186 296 A CA 2.071 54.064 52.037 -0.073 0.000 0.624 296 A CB -0.668 18.305 19.000 -0.046 0.000 0.822 296 A HN 0.939 nan 8.150 nan 0.000 0.444 297 D N -1.131 119.151 120.400 -0.196 0.000 2.390 297 D HA 0.181 4.819 4.640 -0.003 0.000 0.235 297 D C 1.172 177.184 176.300 -0.480 0.000 1.040 297 D CA 1.006 54.853 54.000 -0.255 0.000 0.923 297 D CB -1.057 39.629 40.800 -0.191 0.000 0.886 297 D HN 0.891 nan 8.370 nan 0.000 0.532 298 G N 0.387 108.764 108.800 -0.706 0.000 2.166 298 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.260 298 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.260 298 G C 1.125 175.381 174.900 -1.074 0.000 0.986 298 G CA 1.076 45.263 45.100 -1.522 0.000 0.683 298 G HN 0.717 nan 8.290 nan 0.000 0.527 299 S N -0.646 114.666 115.700 -0.647 0.000 2.507 299 S HA 0.017 4.485 4.470 -0.003 0.000 0.235 299 S C 1.308 175.646 174.600 -0.437 0.000 0.988 299 S CA 1.439 59.256 58.200 -0.639 0.000 0.944 299 S CB 0.101 62.771 63.200 -0.884 0.000 0.762 299 S HN 0.371 nan 8.310 nan 0.000 0.526 300 D N -0.012 120.193 120.400 -0.324 0.000 2.349 300 D HA 0.114 4.752 4.640 -0.003 0.000 0.214 300 D C -0.166 176.250 176.300 0.193 0.000 1.063 300 D CA -0.192 53.785 54.000 -0.038 0.000 0.847 300 D CB -0.038 40.779 40.800 0.027 0.000 0.933 300 D HN 0.427 nan 8.370 nan 0.000 0.513 301 W N 1.888 123.169 121.300 -0.032 0.000 2.209 301 W HA 0.126 4.784 4.660 -0.003 0.000 0.344 301 W C 0.457 176.929 176.519 -0.078 0.000 1.285 301 W CA -0.733 56.504 57.345 -0.180 0.000 1.267 301 W CB -0.597 28.744 29.460 -0.197 0.000 1.167 301 W HN -0.199 nan 8.180 nan 0.000 0.574 302 F N -0.074 119.963 119.950 0.146 0.000 2.576 302 F HA 0.690 5.215 4.527 -0.004 0.000 0.313 302 F C 0.123 175.922 175.800 -0.001 0.000 1.078 302 F CA -2.312 55.708 58.000 0.034 0.000 0.921 302 F CB -0.459 38.471 39.000 -0.118 0.000 1.232 302 F HN 0.503 nan 8.300 nan 0.000 0.459 303 C N 2.444 121.894 119.300 0.251 0.000 2.593 303 C HA 0.710 5.168 4.460 -0.003 0.000 0.409 303 C C -1.005 174.144 174.990 0.264 0.000 1.304 303 C CA -0.097 59.108 59.018 0.312 0.000 2.007 303 C CB -0.762 27.336 27.740 0.597 0.000 2.614 303 C HN 0.711 nan 8.230 nan 0.000 0.585 304 Y N 2.754 123.252 120.300 0.330 0.000 2.425 304 Y HA 0.414 4.962 4.550 -0.003 0.000 0.344 304 Y C 0.695 176.717 175.900 0.203 0.000 0.969 304 Y CA -0.599 57.664 58.100 0.271 0.000 1.052 304 Y CB 0.782 39.330 38.460 0.146 0.000 1.215 304 Y HN 0.852 nan 8.280 nan 0.000 0.451 305 H N 1.629 120.852 119.070 0.255 0.000 2.836 305 H HA 0.157 4.711 4.556 -0.003 0.000 0.368 305 H C 0.670 175.902 175.328 -0.160 0.000 1.164 305 H CA 0.781 56.727 56.048 -0.170 0.000 1.425 305 H CB 1.459 31.021 29.762 -0.332 0.000 1.414 305 H HN 0.923 nan 8.280 nan 0.000 0.614 306 A N 2.384 124.704 122.820 -0.834 0.000 2.067 306 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 306 A C 1.937 179.344 177.584 -0.294 0.000 1.158 306 A CA 1.582 53.267 52.037 -0.587 0.000 0.661 306 A CB -0.539 18.222 19.000 -0.397 0.000 0.801 306 A HN 0.799 nan 8.150 nan 0.000 0.452 307 T N -2.855 111.626 114.554 -0.121 0.000 3.163 307 T HA 0.279 4.627 4.350 -0.003 0.000 0.252 307 T C 0.624 175.341 174.700 0.028 0.000 1.056 307 T CA 0.436 62.564 62.100 0.047 0.000 0.947 307 T CB -0.410 68.573 68.868 0.192 0.000 1.016 307 T HN 0.198 nan 8.240 nan 0.000 0.554 308 S N 3.014 118.696 115.700 -0.030 0.000 2.549 308 S HA 0.231 4.699 4.470 -0.003 0.000 0.283 308 S C -1.510 172.948 174.600 -0.238 0.000 1.320 308 S CA -1.176 56.964 58.200 -0.101 0.000 1.058 308 S CB 0.847 63.949 63.200 -0.164 0.000 0.882 308 S HN 0.206 nan 8.310 nan 0.000 0.498 309 P HA 0.171 nan 4.420 nan 0.000 0.249 309 P C 0.458 177.420 177.300 -0.564 0.000 1.229 309 P CA 0.143 63.046 63.100 -0.329 0.000 0.788 309 P CB 0.083 31.704 31.700 -0.130 0.000 1.072 310 S N 0.114 115.452 115.700 -0.604 0.000 2.660 310 S HA 0.116 4.584 4.470 -0.003 0.000 0.223 310 S C 1.112 175.121 174.600 -0.985 0.000 0.963 310 S CA -0.037 57.725 58.200 -0.729 0.000 0.932 310 S CB -0.800 61.911 63.200 -0.815 0.000 0.775 310 S HN 0.286 nan 8.310 nan 0.000 0.531 311 I N -2.767 117.098 120.570 -1.175 0.000 2.892 311 I HA 0.812 4.980 4.170 -0.003 0.000 0.306 311 I C -1.443 173.876 176.117 -1.330 0.000 1.078 311 I CA -1.284 59.521 61.300 -0.826 0.000 1.032 311 I CB 2.031 39.908 38.000 -0.205 0.000 1.229 311 I HN -0.128 nan 8.210 nan 0.000 0.435 312 F N 1.261 120.954 119.950 -0.428 0.000 2.654 312 F HA 0.585 5.111 4.527 -0.003 0.000 0.308 312 F C -2.664 172.417 175.800 -1.197 0.000 1.108 312 F CA -1.905 55.525 58.000 -0.950 0.000 0.957 312 F CB 1.808 40.261 39.000 -0.912 0.000 1.309 312 F HN 0.296 nan 8.300 nan 0.000 0.446 313 P HA 0.112 nan 4.420 nan 0.000 0.274 313 P C -0.346 176.747 177.300 -0.346 0.000 1.237 313 P CA -0.140 62.473 63.100 -0.811 0.000 0.793 313 P CB 1.285 32.647 31.700 -0.565 0.000 0.977 314 V N 1.857 121.526 119.914 -0.408 0.000 2.644 314 V HA 0.142 4.260 4.120 -0.003 0.000 0.305 314 V C 1.849 177.719 176.094 -0.374 0.000 1.053 314 V CA 2.399 64.285 62.300 -0.689 0.000 1.186 314 V CB -0.577 30.629 31.823 -1.028 0.000 0.895 314 V HN 1.100 nan 8.190 nan 0.000 0.490 315 G N 4.585 113.257 108.800 -0.213 0.000 2.217 315 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.246 315 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.246 315 G C 0.665 175.581 174.900 0.026 0.000 0.990 315 G CA 0.642 45.738 45.100 -0.006 0.000 0.627 315 G HN 0.781 nan 8.290 nan 0.000 0.522 316 F N 1.538 121.413 119.950 -0.125 0.000 2.069 316 F HA -0.111 4.414 4.527 -0.002 0.000 0.298 316 F C 2.902 178.579 175.800 -0.203 0.000 1.113 316 F CA 2.817 60.715 58.000 -0.170 0.000 1.214 316 F CB -0.630 38.227 39.000 -0.239 0.000 0.978 316 F HN 0.321 nan 8.300 nan 0.000 0.474 317 C N 0.403 119.711 119.300 0.013 0.000 2.398 317 C HA -0.240 4.218 4.460 -0.003 0.000 0.276 317 C C 2.786 177.701 174.990 -0.125 0.000 1.222 317 C CA 1.698 60.655 59.018 -0.102 0.000 1.746 317 C CB -1.286 26.446 27.740 -0.012 0.000 2.039 317 C HN 0.600 nan 8.230 nan 0.000 0.470 318 E N -0.116 120.070 120.200 -0.023 0.000 2.047 318 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 318 E C 2.275 178.825 176.600 -0.084 0.000 0.987 318 E CA 1.321 57.715 56.400 -0.011 0.000 0.799 318 E CB -0.203 29.543 29.700 0.078 0.000 0.752 318 E HN 0.478 nan 8.360 nan 0.000 0.449 319 I N 1.702 122.196 120.570 -0.127 0.000 2.454 319 I HA -0.143 4.025 4.170 -0.003 0.000 0.254 319 I C 1.257 177.239 176.117 -0.226 0.000 1.156 319 I CA 1.108 62.317 61.300 -0.151 0.000 1.433 319 I CB -0.686 37.234 38.000 -0.133 0.000 1.082 319 I HN 0.243 nan 8.210 nan 0.000 0.432 320 N N -0.082 118.398 118.700 -0.367 0.000 2.235 320 N HA 0.216 4.954 4.740 -0.003 0.000 0.209 320 N C 0.509 175.861 175.510 -0.263 0.000 1.122 320 N CA 0.127 52.932 53.050 -0.408 0.000 0.845 320 N CB 0.210 38.238 38.487 -0.767 0.000 1.004 320 N HN 0.532 nan 8.380 nan 0.000 0.499 321 M N 0.350 119.846 119.600 -0.172 0.000 2.249 321 M HA -0.233 4.245 4.480 -0.003 0.000 0.198 321 M C -0.907 175.351 176.300 -0.069 0.000 0.394 321 M CA 0.782 56.026 55.300 -0.093 0.000 0.427 321 M CB -1.772 30.790 32.600 -0.065 0.000 1.307 321 M HN 0.057 nan 8.290 nan 0.000 0.924 322 I N -0.025 120.485 120.570 -0.099 0.000 2.412 322 I HA 0.234 4.402 4.170 -0.003 0.000 0.296 322 I C 0.916 177.031 176.117 -0.004 0.000 0.987 322 I CA -0.559 60.712 61.300 -0.047 0.000 1.180 322 I CB 1.703 39.579 38.000 -0.206 0.000 1.340 322 I HN 0.174 nan 8.210 nan 0.000 0.455 323 E N 5.329 125.566 120.200 0.062 0.000 2.491 323 E HA -0.004 4.344 4.350 -0.003 0.000 0.250 323 E C -0.925 175.684 176.600 0.014 0.000 1.061 323 E CA -0.341 56.085 56.400 0.044 0.000 0.942 323 E CB 0.441 30.181 29.700 0.066 0.000 0.957 323 E HN 0.297 nan 8.360 nan 0.000 0.480 324 L N 5.353 126.558 121.223 -0.030 0.000 2.281 324 L HA 0.241 4.579 4.340 -0.003 0.000 0.285 324 L C -0.498 176.275 176.870 -0.162 0.000 1.074 324 L CA 0.162 54.945 54.840 -0.096 0.000 0.817 324 L CB 1.269 43.255 42.059 -0.123 0.000 1.168 324 L HN 0.443 nan 8.230 nan 0.000 0.434 325 T N 8.044 122.509 114.554 -0.148 0.000 2.752 325 T HA 0.310 4.658 4.350 -0.003 0.000 0.295 325 T C -2.287 172.193 174.700 -0.367 0.000 0.923 325 T CA -0.681 61.315 62.100 -0.172 0.000 1.112 325 T CB 0.379 69.203 68.868 -0.072 0.000 0.884 325 T HN 0.526 nan 8.240 nan 0.000 0.525 326 P HA 0.340 nan 4.420 nan 0.000 0.277 326 P C -2.767 174.288 177.300 -0.408 0.000 1.271 326 P CA -2.039 60.645 63.100 -0.694 0.000 0.795 326 P CB -0.495 30.912 31.700 -0.488 0.000 1.101 327 P HA 0.088 nan 4.420 nan 0.000 0.265 327 P C 0.180 177.480 177.300 -0.001 0.000 1.193 327 P CA 0.119 63.125 63.100 -0.157 0.000 0.765 327 P CB 0.151 31.793 31.700 -0.097 0.000 0.823 328 R N 2.438 122.951 120.500 0.021 0.000 2.504 328 R HA 0.187 4.525 4.340 -0.003 0.000 0.291 328 R C 1.179 177.532 176.300 0.088 0.000 0.974 328 R CA 1.281 57.410 56.100 0.050 0.000 1.077 328 R CB -0.924 29.402 30.300 0.044 0.000 0.926 328 R HN 0.823 nan 8.270 nan 0.000 0.407 329 G N 2.792 111.646 108.800 0.090 0.000 2.258 329 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.233 329 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.233 329 G C -0.215 174.762 174.900 0.128 0.000 1.006 329 G CA 0.213 45.370 45.100 0.095 0.000 0.620 329 G HN 0.716 nan 8.290 nan 0.000 0.511 330 Y N 2.920 123.242 120.300 0.037 0.000 2.620 330 Y HA 0.341 4.888 4.550 -0.004 0.000 0.330 330 Y C 2.015 177.943 175.900 0.048 0.000 1.186 330 Y CA 1.751 59.886 58.100 0.059 0.000 1.467 330 Y CB 1.118 39.614 38.460 0.060 0.000 1.262 330 Y HN 0.309 nan 8.280 nan 0.000 0.550 331 T N 0.638 114.979 114.554 -0.356 0.000 2.990 331 T HA 0.167 4.515 4.350 -0.003 0.000 0.250 331 T C 0.487 175.035 174.700 -0.253 0.000 1.041 331 T CA -0.210 61.755 62.100 -0.225 0.000 1.010 331 T CB -0.008 68.758 68.868 -0.170 0.000 1.003 331 T HN 0.497 nan 8.240 nan 0.000 0.499 332 K N 2.272 122.365 120.400 -0.512 0.000 2.121 332 K HA 0.332 4.650 4.320 -0.003 0.000 0.235 332 K C -0.632 175.987 176.600 0.032 0.000 1.200 332 K CA -0.092 56.052 56.287 -0.239 0.000 1.115 332 K CB -0.286 32.051 32.500 -0.271 0.000 1.474 332 K HN 0.455 nan 8.250 nan 0.000 0.295 333 L N 3.104 124.355 121.223 0.047 0.000 2.334 333 L HA 0.338 4.676 4.340 -0.003 0.000 0.277 333 L C -1.679 175.232 176.870 0.069 0.000 1.075 333 L CA -2.261 52.642 54.840 0.105 0.000 0.804 333 L CB 0.439 42.544 42.059 0.077 0.000 1.174 333 L HN 0.271 nan 8.230 nan 0.000 0.438 334 P HA 0.054 nan 4.420 nan 0.000 0.269 334 P C -0.710 176.694 177.300 0.172 0.000 1.209 334 P CA -0.291 62.880 63.100 0.118 0.000 0.776 334 P CB 0.310 32.061 31.700 0.085 0.000 0.876 335 F N 2.748 122.713 119.950 0.025 0.000 2.538 335 F HA 0.167 4.692 4.527 -0.003 0.000 0.371 335 F C 0.256 176.031 175.800 -0.042 0.000 1.087 335 F CA 0.100 58.090 58.000 -0.017 0.000 1.250 335 F CB 0.486 39.350 39.000 -0.226 0.000 1.110 335 F HN 0.145 nan 8.300 nan 0.000 0.570 336 K N 6.913 126.915 120.400 -0.663 0.000 2.483 336 K HA 0.096 4.414 4.320 -0.003 0.000 0.256 336 K C -0.001 176.209 176.600 -0.650 0.000 0.961 336 K CA -0.639 55.401 56.287 -0.412 0.000 0.873 336 K CB 0.855 33.320 32.500 -0.058 0.000 1.107 336 K HN 0.851 nan 8.250 nan 0.000 0.432 337 W N 1.583 122.644 121.300 -0.400 0.000 2.275 337 W HA -0.360 4.297 4.660 -0.005 0.000 0.321 337 W C 1.763 178.276 176.519 -0.010 0.000 1.269 337 W CA 1.187 58.487 57.345 -0.075 0.000 1.274 337 W CB -0.292 29.262 29.460 0.158 0.000 1.141 337 W HN 0.690 nan 8.180 nan 0.000 0.493 338 F N 1.505 121.564 119.950 0.182 0.000 2.091 338 F HA -0.303 4.224 4.527 0.000 0.000 0.299 338 F C 2.087 177.931 175.800 0.075 0.000 1.103 338 F CA 2.348 60.416 58.000 0.114 0.000 1.228 338 F CB -0.594 38.445 39.000 0.066 0.000 0.984 338 F HN -0.196 nan 8.300 nan 0.000 0.477 339 D N -1.306 119.147 120.400 0.088 0.000 2.149 339 D HA -0.196 4.442 4.640 -0.003 0.000 0.201 339 D C 1.974 178.265 176.300 -0.015 0.000 0.972 339 D CA 1.235 55.255 54.000 0.032 0.000 0.835 339 D CB -0.695 40.162 40.800 0.095 0.000 0.966 339 D HN 0.405 nan 8.370 nan 0.000 0.476 340 Y N 1.572 121.754 120.300 -0.197 0.000 2.293 340 Y HA -0.062 4.486 4.550 -0.004 0.000 0.291 340 Y C 2.169 178.049 175.900 -0.033 0.000 1.137 340 Y CA 0.950 58.956 58.100 -0.157 0.000 1.202 340 Y CB -0.265 37.926 38.460 -0.449 0.000 0.990 340 Y HN -0.123 nan 8.280 nan 0.000 0.537 341 L N -0.268 120.969 121.223 0.023 0.000 2.141 341 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 341 L C 2.710 179.461 176.870 -0.198 0.000 1.094 341 L CA 1.499 56.303 54.840 -0.060 0.000 0.763 341 L CB -0.524 41.527 42.059 -0.013 0.000 0.908 341 L HN 0.123 nan 8.230 nan 0.000 0.437 342 R N 0.697 121.024 120.500 -0.288 0.000 2.062 342 R HA -0.175 4.163 4.340 -0.003 0.000 0.231 342 R C 2.410 178.613 176.300 -0.161 0.000 1.136 342 R CA 1.844 57.782 56.100 -0.270 0.000 0.948 342 R CB -0.214 29.869 30.300 -0.361 0.000 0.845 342 R HN 0.351 nan 8.270 nan 0.000 0.430 343 E N -0.094 120.025 120.200 -0.135 0.000 2.204 343 E HA -0.123 4.225 4.350 -0.003 0.000 0.194 343 E C 1.598 178.116 176.600 -0.138 0.000 0.989 343 E CA 1.535 57.880 56.400 -0.091 0.000 0.824 343 E CB -0.775 28.921 29.700 -0.007 0.000 0.756 343 E HN 0.749 nan 8.360 nan 0.000 0.477 344 T N -4.198 110.210 114.554 -0.243 0.000 3.069 344 T HA 0.424 4.772 4.350 -0.003 0.000 0.252 344 T C 1.632 176.241 174.700 -0.152 0.000 1.053 344 T CA 0.812 62.766 62.100 -0.243 0.000 0.964 344 T CB 0.120 68.717 68.868 -0.452 0.000 1.005 344 T HN 1.374 nan 8.240 nan 0.000 0.532 345 G N 1.825 110.546 108.800 -0.132 0.000 2.372 345 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.297 345 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.297 345 G C 0.028 174.883 174.900 -0.075 0.000 1.005 345 G CA 0.314 45.359 45.100 -0.092 0.000 1.173 345 G HN 1.350 nan 8.290 nan 0.000 0.511 346 S N -1.141 114.513 115.700 -0.077 0.000 2.685 346 S HA 0.852 5.320 4.470 -0.003 0.000 0.282 346 S C -0.183 174.399 174.600 -0.030 0.000 1.159 346 S CA -0.569 57.606 58.200 -0.042 0.000 0.833 346 S CB 2.448 65.635 63.200 -0.022 0.000 1.151 346 S HN 1.610 nan 8.310 nan 0.000 0.485 347 I N -1.724 118.835 120.570 -0.019 0.000 2.910 347 I HA 0.940 5.108 4.170 -0.003 0.000 0.310 347 I C -0.086 176.014 176.117 -0.029 0.000 1.043 347 I CA -1.575 59.709 61.300 -0.027 0.000 1.053 347 I CB 1.529 39.508 38.000 -0.036 0.000 1.242 347 I HN 0.847 nan 8.210 nan 0.000 0.452 348 A N 2.990 125.772 122.820 -0.064 0.000 2.354 348 A HA 0.714 5.032 4.320 -0.003 0.000 0.269 348 A C 0.514 178.054 177.584 -0.073 0.000 1.109 348 A CA -0.217 51.752 52.037 -0.113 0.000 0.800 348 A CB 0.223 19.113 19.000 -0.183 0.000 1.045 348 A HN 1.190 nan 8.150 nan 0.000 0.489 349 A N 4.207 127.009 122.820 -0.029 0.000 2.566 349 A HA 0.456 4.774 4.320 -0.003 0.000 0.245 349 A C -2.182 175.370 177.584 -0.053 0.000 1.056 349 A CA -0.708 51.296 52.037 -0.055 0.000 0.757 349 A CB -0.795 18.266 19.000 0.101 0.000 0.979 349 A HN 0.612 nan 8.150 nan 0.000 0.508 350 P HA 0.089 nan 4.420 nan 0.000 0.265 350 P C 1.167 178.457 177.300 -0.018 0.000 1.193 350 P CA -0.248 62.789 63.100 -0.104 0.000 0.765 350 P CB 0.488 32.096 31.700 -0.153 0.000 0.823 351 V N 4.417 124.360 119.914 0.050 0.000 2.380 351 V HA -0.328 3.790 4.120 -0.003 0.000 0.251 351 V C 2.335 178.508 176.094 0.132 0.000 1.063 351 V CA 2.458 64.841 62.300 0.138 0.000 1.055 351 V CB -1.321 30.533 31.823 0.052 0.000 0.657 351 V HN 0.706 nan 8.190 nan 0.000 0.455 352 K N 0.855 121.262 120.400 0.013 0.000 2.103 352 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 352 K C 1.963 178.518 176.600 -0.076 0.000 1.048 352 K CA 1.872 58.150 56.287 -0.015 0.000 0.930 352 K CB -0.660 31.818 32.500 -0.037 0.000 0.716 352 K HN 0.422 nan 8.250 nan 0.000 0.444 353 L N -0.057 121.015 121.223 -0.251 0.000 2.450 353 L HA -0.077 4.261 4.340 -0.003 0.000 0.224 353 L C 1.451 178.029 176.870 -0.487 0.000 1.149 353 L CA 0.913 55.412 54.840 -0.568 0.000 0.816 353 L CB -0.389 40.891 42.059 -1.298 0.000 0.932 353 L HN 0.137 nan 8.230 nan 0.000 0.449 354 F N -1.387 118.497 119.950 -0.110 0.000 2.721 354 F HA 0.130 4.656 4.527 -0.003 0.000 0.301 354 F C 0.945 176.731 175.800 -0.023 0.000 1.096 354 F CA -0.859 57.112 58.000 -0.049 0.000 1.308 354 F CB -0.290 38.679 39.000 -0.053 0.000 1.086 354 F HN -0.041 nan 8.300 nan 0.000 0.587 355 N N 3.279 122.059 118.700 0.133 0.000 2.132 355 N HA -0.063 4.675 4.740 -0.003 0.000 0.280 355 N C -0.197 175.363 175.510 0.084 0.000 1.318 355 N CA 0.638 53.744 53.050 0.094 0.000 0.822 355 N CB -0.073 38.448 38.487 0.056 0.000 1.058 355 N HN 0.454 nan 8.380 nan 0.000 0.489 356 K N -0.242 120.209 120.400 0.085 0.000 2.555 356 K HA 0.429 4.747 4.320 -0.003 0.000 0.279 356 K C -1.414 175.227 176.600 0.067 0.000 0.986 356 K CA -1.002 55.329 56.287 0.073 0.000 0.880 356 K CB 1.283 33.827 32.500 0.072 0.000 1.474 356 K HN 0.115 nan 8.250 nan 0.000 0.433 357 D N 0.752 121.188 120.400 0.060 0.000 2.424 357 D HA 0.124 4.762 4.640 -0.003 0.000 0.244 357 D C -0.776 175.568 176.300 0.072 0.000 1.134 357 D CA -0.051 53.982 54.000 0.055 0.000 0.881 357 D CB 0.985 41.815 40.800 0.050 0.000 1.191 357 D HN 0.321 nan 8.370 nan 0.000 0.445 358 V N 6.478 126.431 119.914 0.065 0.000 2.320 358 V HA 0.285 4.403 4.120 -0.003 0.000 0.265 358 V C -1.579 174.546 176.094 0.052 0.000 1.048 358 V CA -1.288 61.064 62.300 0.087 0.000 0.865 358 V CB 0.519 32.397 31.823 0.091 0.000 1.043 358 V HN 0.604 nan 8.190 nan 0.000 0.474 359 P HA 0.124 nan 4.420 nan 0.000 0.272 359 P C -0.263 177.001 177.300 -0.060 0.000 1.240 359 P CA -0.516 62.606 63.100 0.036 0.000 0.791 359 P CB 0.737 32.486 31.700 0.081 0.000 0.978 360 N N 0.422 119.071 118.700 -0.085 0.000 3.124 360 N HA -0.020 4.718 4.740 -0.003 0.000 0.284 360 N C 1.045 176.459 175.510 -0.160 0.000 1.209 360 N CA -0.052 52.897 53.050 -0.169 0.000 1.149 360 N CB -0.835 37.596 38.487 -0.092 0.000 1.434 360 N HN 0.362 nan 8.380 nan 0.000 0.529 361 H N 0.080 119.143 119.070 -0.010 0.000 2.457 361 H HA 0.145 4.699 4.556 -0.004 0.000 0.294 361 H C 1.527 176.688 175.328 -0.278 0.000 1.064 361 H CA 0.945 56.944 56.048 -0.081 0.000 1.330 361 H CB -0.237 29.586 29.762 0.102 0.000 1.395 361 H HN 0.369 nan 8.280 nan 0.000 0.541 362 G N -0.830 107.948 108.800 -0.037 0.000 2.205 362 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.261 362 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.261 362 G C 0.024 174.877 174.900 -0.078 0.000 0.980 362 G CA 0.247 45.282 45.100 -0.109 0.000 0.632 362 G HN 0.369 nan 8.290 nan 0.000 0.533 363 F N 1.081 121.176 119.950 0.241 0.000 2.406 363 F HA 0.750 5.275 4.527 -0.003 0.000 0.327 363 F C 1.227 177.073 175.800 0.077 0.000 1.153 363 F CA -0.101 57.913 58.000 0.023 0.000 1.218 363 F CB 0.720 39.605 39.000 -0.193 0.000 1.215 363 F HN -0.052 nan 8.300 nan 0.000 0.570 364 R N 0.478 121.121 120.500 0.238 0.000 2.668 364 R HA 0.382 4.720 4.340 -0.003 0.000 0.272 364 R C -1.571 174.793 176.300 0.107 0.000 1.019 364 R CA -1.048 55.140 56.100 0.146 0.000 0.894 364 R CB 1.630 31.991 30.300 0.102 0.000 1.228 364 R HN 0.359 nan 8.270 nan 0.000 0.460 365 V N 1.861 121.820 119.914 0.075 0.000 2.617 365 V HA 0.174 4.293 4.120 -0.003 0.000 0.304 365 V C 1.500 177.617 176.094 0.039 0.000 1.040 365 V CA 2.173 64.497 62.300 0.040 0.000 1.149 365 V CB 0.755 32.595 31.823 0.028 0.000 0.914 365 V HN 1.094 nan 8.190 nan 0.000 0.487 366 G N 4.259 113.070 108.800 0.017 0.000 2.232 366 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.226 366 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.226 366 G C 0.258 175.160 174.900 0.003 0.000 0.996 366 G CA 0.002 45.107 45.100 0.008 0.000 0.626 366 G HN 0.550 nan 8.290 nan 0.000 0.509 367 M N 1.908 121.535 119.600 0.045 0.000 2.284 367 M HA 0.208 4.686 4.480 -0.003 0.000 0.351 367 M C 0.532 176.868 176.300 0.059 0.000 1.443 367 M CA 0.445 55.789 55.300 0.073 0.000 1.031 367 M CB 0.444 33.128 32.600 0.140 0.000 1.893 367 M HN -0.010 nan 8.290 nan 0.000 0.456 368 K N 4.075 124.504 120.400 0.048 0.000 2.154 368 K HA 0.733 5.051 4.320 -0.003 0.000 0.264 368 K C -0.568 176.078 176.600 0.076 0.000 1.008 368 K CA -0.443 55.899 56.287 0.092 0.000 0.937 368 K CB 1.036 33.645 32.500 0.181 0.000 1.002 368 K HN 0.569 nan 8.250 nan 0.000 0.469 369 L N -2.379 118.932 121.223 0.147 0.000 3.064 369 L HA 0.458 4.796 4.340 -0.003 0.000 0.282 369 L C -1.139 175.891 176.870 0.265 0.000 1.045 369 L CA -0.818 54.085 54.840 0.105 0.000 0.986 369 L CB 0.917 43.132 42.059 0.260 0.000 1.571 369 L HN 0.477 nan 8.230 nan 0.000 0.377 370 E N 0.463 120.786 120.200 0.205 0.000 2.133 370 E HA 0.753 5.101 4.350 -0.003 0.000 0.274 370 E C -0.976 175.721 176.600 0.161 0.000 0.930 370 E CA -0.785 55.778 56.400 0.272 0.000 0.770 370 E CB 1.898 31.788 29.700 0.316 0.000 1.104 370 E HN 0.851 nan 8.360 nan 0.000 0.403 371 A N 2.861 125.764 122.820 0.139 0.000 2.350 371 A HA 0.474 4.792 4.320 -0.003 0.000 0.324 371 A C -0.238 177.423 177.584 0.128 0.000 1.118 371 A CA -0.707 51.379 52.037 0.080 0.000 0.783 371 A CB 1.190 20.168 19.000 -0.036 0.000 1.236 371 A HN 0.434 nan 8.150 nan 0.000 0.457 372 V N 2.325 122.274 119.914 0.059 0.000 2.655 372 V HA 0.039 4.157 4.120 -0.003 0.000 0.300 372 V C 0.424 176.571 176.094 0.088 0.000 1.044 372 V CA 0.019 62.328 62.300 0.015 0.000 1.095 372 V CB 1.001 32.802 31.823 -0.038 0.000 0.952 372 V HN 0.921 nan 8.190 nan 0.000 0.485 373 D N 4.290 124.663 120.400 -0.044 0.000 2.342 373 D HA 0.077 4.715 4.640 -0.003 0.000 0.260 373 D C 0.880 177.116 176.300 -0.107 0.000 1.278 373 D CA 0.178 54.069 54.000 -0.181 0.000 0.910 373 D CB 0.743 41.236 40.800 -0.511 0.000 1.079 373 D HN 0.463 nan 8.370 nan 0.000 0.496 374 L N 3.212 124.437 121.223 0.002 0.000 2.465 374 L HA -0.056 4.282 4.340 -0.003 0.000 0.224 374 L C 1.944 178.787 176.870 -0.045 0.000 1.145 374 L CA 0.451 55.282 54.840 -0.015 0.000 0.834 374 L CB -0.167 41.910 42.059 0.030 0.000 0.944 374 L HN 0.480 nan 8.230 nan 0.000 0.451 375 M N -0.648 118.898 119.600 -0.089 0.000 2.561 375 M HA 0.082 4.560 4.480 -0.003 0.000 0.238 375 M C 0.290 176.515 176.300 -0.125 0.000 1.131 375 M CA 0.647 55.889 55.300 -0.096 0.000 1.046 375 M CB -0.418 32.106 32.600 -0.125 0.000 1.532 375 M HN 0.158 nan 8.290 nan 0.000 0.497 376 E N 0.219 120.326 120.200 -0.154 0.000 2.829 376 E HA 0.180 4.528 4.350 -0.003 0.000 0.369 376 E C -2.317 174.181 176.600 -0.171 0.000 1.097 376 E CA -0.760 55.545 56.400 -0.159 0.000 0.822 376 E CB 0.911 30.485 29.700 -0.211 0.000 1.502 376 E HN -0.067 nan 8.360 nan 0.000 0.387 377 P HA -0.097 nan 4.420 nan 0.000 0.236 377 P C 0.957 178.123 177.300 -0.222 0.000 1.172 377 P CA 0.367 63.371 63.100 -0.159 0.000 0.759 377 P CB -0.001 31.591 31.700 -0.180 0.000 0.843 378 R N 0.030 120.378 120.500 -0.253 0.000 2.092 378 R HA -0.038 4.300 4.340 -0.003 0.000 0.231 378 R C 0.441 176.551 176.300 -0.317 0.000 1.119 378 R CA 0.825 56.662 56.100 -0.439 0.000 0.970 378 R CB -0.457 29.689 30.300 -0.257 0.000 0.864 378 R HN 0.188 nan 8.270 nan 0.000 0.440 379 L N 1.912 122.991 121.223 -0.240 0.000 2.312 379 L HA 0.398 4.736 4.340 -0.003 0.000 0.281 379 L C -0.257 176.513 176.870 -0.168 0.000 1.070 379 L CA -0.511 54.213 54.840 -0.193 0.000 0.805 379 L CB 1.772 43.678 42.059 -0.256 0.000 1.174 379 L HN 0.078 nan 8.230 nan 0.000 0.434 380 I N 2.482 122.990 120.570 -0.103 0.000 2.498 380 I HA 0.607 4.775 4.170 -0.003 0.000 0.290 380 I C -0.251 175.867 176.117 0.002 0.000 1.032 380 I CA -0.360 60.894 61.300 -0.077 0.000 1.073 380 I CB 1.844 39.723 38.000 -0.200 0.000 1.251 380 I HN 0.786 nan 8.210 nan 0.000 0.426 381 C N 5.439 124.777 119.300 0.064 0.000 2.783 381 C HA 0.673 5.131 4.460 -0.003 0.000 0.312 381 C C 0.065 175.127 174.990 0.120 0.000 1.182 381 C CA -0.624 58.429 59.018 0.058 0.000 1.432 381 C CB 1.415 29.178 27.740 0.039 0.000 1.933 381 C HN 0.451 nan 8.230 nan 0.000 0.473 382 V N 3.158 123.058 119.914 -0.023 0.000 2.557 382 V HA 0.456 4.574 4.120 -0.003 0.000 0.301 382 V C 0.816 176.976 176.094 0.111 0.000 1.026 382 V CA 1.699 63.983 62.300 -0.027 0.000 1.137 382 V CB 0.405 31.911 31.823 -0.528 0.000 0.917 382 V HN 1.719 nan 8.190 nan 0.000 0.484 383 A N 4.654 127.603 122.820 0.216 0.000 2.583 383 A HA 0.905 5.223 4.320 -0.003 0.000 0.289 383 A C -0.486 177.138 177.584 0.067 0.000 1.151 383 A CA -0.621 51.442 52.037 0.043 0.000 0.695 383 A CB 2.202 21.112 19.000 -0.150 0.000 1.290 383 A HN 0.622 nan 8.150 nan 0.000 0.419 384 T N 0.449 114.985 114.554 -0.030 0.000 2.886 384 T HA 0.515 4.863 4.350 -0.003 0.000 0.292 384 T C -0.813 173.844 174.700 -0.072 0.000 1.012 384 T CA -0.375 61.717 62.100 -0.014 0.000 0.982 384 T CB 1.509 70.393 68.868 0.026 0.000 1.018 384 T HN 0.659 nan 8.240 nan 0.000 0.451 385 V N 3.711 123.585 119.914 -0.068 0.000 2.470 385 V HA 0.258 4.376 4.120 -0.003 0.000 0.276 385 V C 1.552 177.602 176.094 -0.075 0.000 1.040 385 V CA 0.158 62.393 62.300 -0.108 0.000 1.008 385 V CB 0.623 32.387 31.823 -0.098 0.000 0.990 385 V HN 1.193 nan 8.190 nan 0.000 0.477 386 T N 1.965 116.457 114.554 -0.102 0.000 2.985 386 T HA 0.356 4.704 4.350 -0.003 0.000 0.254 386 T C 0.587 175.245 174.700 -0.069 0.000 1.021 386 T CA -0.175 61.870 62.100 -0.091 0.000 0.957 386 T CB 0.365 69.151 68.868 -0.137 0.000 1.047 386 T HN 0.514 nan 8.240 nan 0.000 0.511 387 R N 0.072 120.538 120.500 -0.056 0.000 2.626 387 R HA 0.665 5.003 4.340 -0.003 0.000 0.274 387 R C -1.704 174.619 176.300 0.038 0.000 1.031 387 R CA -0.683 55.424 56.100 0.011 0.000 0.898 387 R CB 2.199 32.544 30.300 0.075 0.000 1.222 387 R HN 0.221 nan 8.270 nan 0.000 0.455 388 I N 2.771 123.371 120.570 0.049 0.000 2.436 388 I HA 0.414 4.582 4.170 -0.003 0.000 0.289 388 I C -0.562 175.569 176.117 0.024 0.000 1.010 388 I CA -0.854 60.481 61.300 0.059 0.000 1.098 388 I CB 2.117 40.180 38.000 0.105 0.000 1.266 388 I HN 0.317 nan 8.210 nan 0.000 0.434 389 I N 4.934 125.502 120.570 -0.004 0.000 2.537 389 I HA 0.337 4.505 4.170 -0.003 0.000 0.276 389 I C 0.457 176.475 176.117 -0.166 0.000 1.063 389 I CA -0.558 60.609 61.300 -0.220 0.000 1.144 389 I CB -0.874 36.983 38.000 -0.239 0.000 1.252 389 I HN 0.957 nan 8.210 nan 0.000 0.480 390 H N 2.079 121.236 119.070 0.145 0.000 1.452 390 H HA -0.374 4.179 4.556 -0.004 0.000 0.090 390 H C 1.794 177.283 175.328 0.269 0.000 0.602 390 H CA 2.126 58.285 56.048 0.185 0.000 1.901 390 H CB -0.833 29.025 29.762 0.160 0.000 2.257 390 H HN 0.712 nan 8.280 nan 0.000 0.961 391 R N 2.039 122.742 120.500 0.339 0.000 2.362 391 R HA 0.372 4.710 4.340 -0.003 0.000 0.227 391 R C -0.145 176.237 176.300 0.137 0.000 0.905 391 R CA -0.017 56.244 56.100 0.268 0.000 1.067 391 R CB 0.547 30.985 30.300 0.229 0.000 1.078 391 R HN 0.167 nan 8.270 nan 0.000 0.516 392 L N 2.043 123.352 121.223 0.144 0.000 2.275 392 L HA 0.436 4.774 4.340 -0.003 0.000 0.288 392 L C -1.020 175.923 176.870 0.121 0.000 1.046 392 L CA -0.766 54.148 54.840 0.123 0.000 0.805 392 L CB 1.285 43.399 42.059 0.091 0.000 1.193 392 L HN 0.058 nan 8.230 nan 0.000 0.426 393 L N 4.193 125.477 121.223 0.101 0.000 2.334 393 L HA 0.637 4.975 4.340 -0.003 0.000 0.273 393 L C -0.333 176.608 176.870 0.117 0.000 1.013 393 L CA -1.044 53.808 54.840 0.019 0.000 0.816 393 L CB 1.671 43.562 42.059 -0.281 0.000 1.278 393 L HN 0.529 nan 8.230 nan 0.000 0.431 394 R N 2.763 123.230 120.500 -0.055 0.000 2.229 394 R HA 0.509 4.847 4.340 -0.003 0.000 0.328 394 R C -1.066 175.037 176.300 -0.329 0.000 1.009 394 R CA -0.312 55.537 56.100 -0.418 0.000 0.864 394 R CB 0.471 30.421 30.300 -0.583 0.000 1.085 394 R HN 0.414 nan 8.270 nan 0.000 0.453 395 I N 4.844 125.194 120.570 -0.365 0.000 2.339 395 I HA 0.215 4.383 4.170 -0.003 0.000 0.290 395 I C -0.181 175.672 176.117 -0.439 0.000 0.994 395 I CA -0.743 60.326 61.300 -0.385 0.000 1.191 395 I CB 0.992 38.725 38.000 -0.445 0.000 1.343 395 I HN 0.715 nan 8.210 nan 0.000 0.458 396 H N 6.466 125.268 119.070 -0.445 0.000 2.457 396 H HA 0.502 5.057 4.556 -0.003 0.000 0.335 396 H C -1.399 173.700 175.328 -0.382 0.000 1.115 396 H CA -0.468 55.376 56.048 -0.340 0.000 1.219 396 H CB 1.053 30.718 29.762 -0.161 0.000 1.471 396 H HN 0.258 nan 8.280 nan 0.000 0.491 397 F N 3.235 122.902 119.950 -0.472 0.000 2.390 397 F HA 0.168 4.693 4.527 -0.003 0.000 0.361 397 F C 0.160 175.705 175.800 -0.424 0.000 1.124 397 F CA -0.778 57.046 58.000 -0.295 0.000 1.149 397 F CB 0.285 39.200 39.000 -0.143 0.000 1.160 397 F HN 0.555 nan 8.300 nan 0.000 0.501 398 D N 2.194 122.526 120.400 -0.113 0.000 2.533 398 D HA 0.284 4.922 4.640 -0.003 0.000 0.236 398 D C 1.272 177.562 176.300 -0.017 0.000 1.137 398 D CA 1.461 55.440 54.000 -0.035 0.000 0.867 398 D CB 0.693 41.556 40.800 0.106 0.000 1.170 398 D HN 0.849 nan 8.370 nan 0.000 0.474 399 G N 1.000 109.809 108.800 0.015 0.000 2.184 399 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.264 399 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.264 399 G C -0.082 174.629 174.900 -0.316 0.000 0.975 399 G CA 0.076 45.092 45.100 -0.141 0.000 0.642 399 G HN 0.452 nan 8.290 nan 0.000 0.536 400 W N 0.025 121.334 121.300 0.014 0.000 2.390 400 W HA 0.671 5.329 4.660 -0.004 0.000 0.362 400 W C 0.547 177.191 176.519 0.208 0.000 1.206 400 W CA -0.110 57.286 57.345 0.086 0.000 1.355 400 W CB 0.395 29.890 29.460 0.059 0.000 1.278 400 W HN 0.452 nan 8.180 nan 0.000 0.653 401 E N 0.290 120.772 120.200 0.471 0.000 2.366 401 E HA 0.380 4.728 4.350 -0.003 0.000 0.266 401 E C 1.084 177.833 176.600 0.247 0.000 1.051 401 E CA 0.340 56.912 56.400 0.288 0.000 0.884 401 E CB 0.193 29.992 29.700 0.165 0.000 1.006 401 E HN 0.689 nan 8.360 nan 0.000 0.417 402 E N 0.431 120.714 120.200 0.137 0.000 2.209 402 E HA -0.120 4.228 4.350 -0.003 0.000 0.196 402 E C 2.124 178.677 176.600 -0.077 0.000 0.993 402 E CA 2.043 58.469 56.400 0.045 0.000 0.819 402 E CB -1.273 28.369 29.700 -0.096 0.000 0.745 402 E HN 1.021 nan 8.360 nan 0.000 0.477 403 E N -0.551 119.507 120.200 -0.236 0.000 2.273 403 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 403 E C 1.574 177.901 176.600 -0.455 0.000 1.002 403 E CA 1.327 57.470 56.400 -0.427 0.000 0.828 403 E CB -0.863 28.451 29.700 -0.644 0.000 0.747 403 E HN 0.890 nan 8.360 nan 0.000 0.491 404 Y N 0.857 121.205 120.300 0.081 0.000 2.485 404 Y HA 0.259 4.807 4.550 -0.003 0.000 0.260 404 Y C 0.181 176.162 175.900 0.135 0.000 1.173 404 Y CA -1.301 56.846 58.100 0.078 0.000 1.252 404 Y CB -0.084 38.402 38.460 0.043 0.000 1.123 404 Y HN 0.037 nan 8.280 nan 0.000 0.524 405 D N 1.557 122.039 120.400 0.137 0.000 2.478 405 D HA 0.010 4.648 4.640 -0.003 0.000 0.234 405 D C -0.018 176.197 176.300 -0.142 0.000 1.154 405 D CA 0.713 54.698 54.000 -0.025 0.000 0.874 405 D CB 0.580 41.282 40.800 -0.163 0.000 1.198 405 D HN 0.317 nan 8.370 nan 0.000 0.455 406 Q N 0.354 120.021 119.800 -0.221 0.000 2.365 406 Q HA 0.399 4.737 4.340 -0.003 0.000 0.269 406 Q C -0.773 175.057 176.000 -0.283 0.000 1.061 406 Q CA -0.834 54.870 55.803 -0.166 0.000 0.816 406 Q CB 1.804 30.550 28.738 0.014 0.000 1.325 406 Q HN 0.443 nan 8.270 nan 0.000 0.446 407 W N 1.611 122.912 121.300 0.002 0.000 2.315 407 W HA 0.511 5.169 4.660 -0.004 0.000 0.316 407 W C -0.472 176.033 176.519 -0.023 0.000 1.211 407 W CA -0.375 56.962 57.345 -0.013 0.000 1.201 407 W CB 1.056 30.530 29.460 0.023 0.000 1.184 407 W HN 0.224 nan 8.180 nan 0.000 0.544 408 V N 2.635 122.680 119.914 0.219 0.000 2.891 408 V HA 0.061 4.179 4.120 -0.003 0.000 0.304 408 V C -0.720 175.383 176.094 0.015 0.000 1.171 408 V CA -1.025 61.309 62.300 0.057 0.000 0.943 408 V CB 2.012 33.795 31.823 -0.067 0.000 1.037 408 V HN 0.461 nan 8.190 nan 0.000 0.427 409 D N 1.803 122.197 120.400 -0.011 0.000 2.341 409 D HA 0.148 4.786 4.640 -0.003 0.000 0.245 409 D C 1.346 177.589 176.300 -0.095 0.000 1.106 409 D CA 0.251 54.237 54.000 -0.023 0.000 0.905 409 D CB 1.365 42.155 40.800 -0.016 0.000 1.202 409 D HN 0.813 nan 8.370 nan 0.000 0.426 410 C N 1.821 121.066 119.300 -0.091 0.000 2.419 410 C HA 0.010 4.468 4.460 -0.003 0.000 0.283 410 C C 1.543 176.565 174.990 0.054 0.000 1.373 410 C CA 0.228 59.172 59.018 -0.123 0.000 1.781 410 C CB -0.988 26.708 27.740 -0.073 0.000 1.886 410 C HN 0.685 nan 8.230 nan 0.000 0.520 411 E N 1.101 121.322 120.200 0.036 0.000 2.476 411 E HA 0.115 4.463 4.350 -0.003 0.000 0.196 411 E C 0.683 177.252 176.600 -0.053 0.000 1.029 411 E CA -0.239 56.188 56.400 0.046 0.000 0.896 411 E CB 0.296 30.030 29.700 0.056 0.000 1.012 411 E HN 0.553 nan 8.360 nan 0.000 0.475 412 S N 2.428 118.063 115.700 -0.109 0.000 2.563 412 S HA -0.009 4.459 4.470 -0.003 0.000 0.294 412 S C -1.683 172.635 174.600 -0.471 0.000 1.279 412 S CA -0.993 57.078 58.200 -0.215 0.000 1.069 412 S CB 0.603 63.693 63.200 -0.185 0.000 0.828 412 S HN 0.030 nan 8.310 nan 0.000 0.497 413 P HA 0.200 nan 4.420 nan 0.000 0.255 413 P C -0.326 176.317 177.300 -1.097 0.000 1.357 413 P CA 0.133 62.343 63.100 -1.484 0.000 0.839 413 P CB 0.037 31.041 31.700 -1.160 0.000 1.356 414 D N -0.254 119.738 120.400 -0.680 0.000 2.424 414 D HA 0.225 4.863 4.640 -0.003 0.000 0.220 414 D C 0.391 176.370 176.300 -0.535 0.000 1.150 414 D CA 0.205 53.915 54.000 -0.482 0.000 0.831 414 D CB 0.783 41.455 40.800 -0.213 0.000 0.981 414 D HN 0.249 nan 8.370 nan 0.000 0.500 415 L N 0.162 120.960 121.223 -0.708 0.000 2.401 415 L HA 0.458 4.796 4.340 -0.003 0.000 0.266 415 L C -1.198 175.337 176.870 -0.558 0.000 0.991 415 L CA -0.921 53.697 54.840 -0.370 0.000 0.818 415 L CB 1.926 43.958 42.059 -0.044 0.000 1.321 415 L HN -0.165 nan 8.230 nan 0.000 0.413 416 Y N 0.962 121.085 120.300 -0.295 0.000 2.588 416 Y HA 0.502 5.050 4.550 -0.003 0.000 0.343 416 Y C -2.469 172.696 175.900 -1.225 0.000 1.065 416 Y CA -2.444 55.144 58.100 -0.853 0.000 1.038 416 Y CB 1.689 39.617 38.460 -0.887 0.000 1.297 416 Y HN 0.335 nan 8.280 nan 0.000 0.467 417 P HA 0.110 nan 4.420 nan 0.000 0.274 417 P C -0.484 176.589 177.300 -0.379 0.000 1.231 417 P CA -0.329 62.155 63.100 -1.028 0.000 0.790 417 P CB 0.769 31.859 31.700 -1.017 0.000 0.951 418 V N 2.081 121.745 119.914 -0.416 0.000 2.681 418 V HA 0.156 4.274 4.120 -0.003 0.000 0.306 418 V C 1.748 177.705 176.094 -0.230 0.000 1.077 418 V CA 2.533 64.461 62.300 -0.621 0.000 1.224 418 V CB -0.664 30.547 31.823 -1.019 0.000 0.879 418 V HN 1.071 nan 8.190 nan 0.000 0.494 419 G N 4.304 113.078 108.800 -0.042 0.000 2.195 419 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.224 419 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.224 419 G C 0.527 175.589 174.900 0.271 0.000 0.990 419 G CA 0.583 45.805 45.100 0.204 0.000 0.639 419 G HN 0.897 nan 8.290 nan 0.000 0.514 420 W N 0.737 122.124 121.300 0.145 0.000 2.381 420 W HA 0.005 4.663 4.660 -0.003 0.000 0.301 420 W C 2.478 178.959 176.519 -0.063 0.000 1.205 420 W CA 2.458 59.809 57.345 0.009 0.000 1.285 420 W CB -0.468 28.997 29.460 0.009 0.000 1.133 420 W HN 0.310 nan 8.180 nan 0.000 0.521 421 C N -0.090 119.309 119.300 0.166 0.000 2.429 421 C HA -0.223 4.235 4.460 -0.003 0.000 0.277 421 C C 2.702 177.639 174.990 -0.087 0.000 1.262 421 C CA 1.616 60.640 59.018 0.011 0.000 1.733 421 C CB -1.401 26.475 27.740 0.227 0.000 2.010 421 C HN 0.508 nan 8.230 nan 0.000 0.483 422 Q N -0.130 119.676 119.800 0.011 0.000 2.170 422 Q HA -0.207 4.131 4.340 -0.003 0.000 0.203 422 Q C 2.061 177.988 176.000 -0.121 0.000 0.976 422 Q CA 1.312 57.110 55.803 -0.009 0.000 0.858 422 Q CB -0.121 28.663 28.738 0.076 0.000 0.907 422 Q HN 0.623 nan 8.270 nan 0.000 0.433 423 L N -0.168 120.909 121.223 -0.243 0.000 2.202 423 L HA -0.026 4.312 4.340 -0.003 0.000 0.205 423 L C 2.157 178.789 176.870 -0.397 0.000 1.083 423 L CA 2.023 56.659 54.840 -0.340 0.000 0.790 423 L CB -0.250 41.492 42.059 -0.530 0.000 0.942 423 L HN 0.297 nan 8.230 nan 0.000 0.452 424 T N -4.547 109.658 114.554 -0.582 0.000 3.037 424 T HA 0.360 4.708 4.350 -0.003 0.000 0.251 424 T C 1.419 175.932 174.700 -0.312 0.000 1.079 424 T CA 0.348 62.135 62.100 -0.523 0.000 1.067 424 T CB 0.182 68.516 68.868 -0.890 0.000 0.948 424 T HN 0.495 nan 8.240 nan 0.000 0.496 425 G N 0.283 108.925 108.800 -0.262 0.000 2.159 425 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.227 425 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.227 425 G C -0.173 174.636 174.900 -0.153 0.000 0.986 425 G CA -0.210 44.794 45.100 -0.161 0.000 0.651 425 G HN 0.643 nan 8.290 nan 0.000 0.523 426 Y N 2.243 122.371 120.300 -0.285 0.000 2.359 426 Y HA 0.442 4.990 4.550 -0.003 0.000 0.330 426 Y C 1.000 176.824 175.900 -0.126 0.000 1.143 426 Y CA -0.245 57.729 58.100 -0.210 0.000 1.318 426 Y CB 0.645 38.967 38.460 -0.231 0.000 1.234 426 Y HN 0.221 nan 8.280 nan 0.000 0.522 427 Q N 4.619 124.354 119.800 -0.109 0.000 2.352 427 Q HA 0.158 4.496 4.340 -0.003 0.000 0.260 427 Q C -1.125 174.971 176.000 0.161 0.000 0.976 427 Q CA -0.414 55.384 55.803 -0.009 0.000 0.881 427 Q CB 1.500 30.165 28.738 -0.123 0.000 1.235 427 Q HN 0.572 nan 8.270 nan 0.000 0.419 428 L N 3.137 124.410 121.223 0.084 0.000 2.296 428 L HA 0.211 4.549 4.340 -0.003 0.000 0.286 428 L C -0.580 176.258 176.870 -0.054 0.000 1.023 428 L CA -0.337 54.541 54.840 0.062 0.000 0.812 428 L CB 1.481 43.595 42.059 0.091 0.000 1.223 428 L HN 0.370 nan 8.230 nan 0.000 0.421 429 Q N 6.780 126.531 119.800 -0.082 0.000 2.293 429 Q HA 0.318 4.656 4.340 -0.003 0.000 0.263 429 Q C -2.219 173.596 176.000 -0.307 0.000 1.002 429 Q CA -1.776 53.940 55.803 -0.146 0.000 0.910 429 Q CB 0.546 29.220 28.738 -0.106 0.000 1.185 429 Q HN 0.485 nan 8.270 nan 0.000 0.401 430 P HA 0.159 nan 4.420 nan 0.000 0.271 430 P C -2.410 174.556 177.300 -0.557 0.000 1.244 430 P CA -1.253 61.325 63.100 -0.869 0.000 0.793 430 P CB -0.561 30.723 31.700 -0.694 0.000 0.984 431 P HA 0.030 nan 4.420 nan 0.000 0.270 431 P C -1.328 175.758 177.300 -0.356 0.000 1.223 431 P CA 0.009 62.885 63.100 -0.373 0.000 0.785 431 P CB 0.262 31.752 31.700 -0.351 0.000 0.923 432 A N 0.000 122.481 122.820 -0.564 0.000 2.254 432 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 432 A CA 0.000 51.535 52.037 -0.837 0.000 0.836 432 A CB 0.000 18.006 19.000 -1.657 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486