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 3f3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP PANHLQSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.120 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 Q N 1.247 121.126 119.800 0.132 0.000 2.293 2 Q HA 0.458 4.798 4.340 0.000 0.000 0.251 2 Q C -1.868 174.218 176.000 0.145 0.000 0.930 2 Q CA -1.125 54.746 55.803 0.114 0.000 0.893 2 Q CB 0.876 29.675 28.738 0.102 0.000 1.215 2 Q HN 0.152 nan 8.270 nan 0.000 0.425 3 P HA 0.079 nan 4.420 nan 0.000 0.271 3 P C -1.275 176.070 177.300 0.074 0.000 1.244 3 P CA -0.040 63.031 63.100 -0.049 0.000 0.793 3 P CB 0.395 32.039 31.700 -0.093 0.000 0.984 4 F N -2.637 117.275 119.950 -0.063 0.000 2.668 4 F HA 0.492 5.019 4.527 0.000 0.000 0.309 4 F C -1.067 174.681 175.800 -0.088 0.000 1.117 4 F CA -1.310 56.657 58.000 -0.055 0.000 0.951 4 F CB 0.815 39.792 39.000 -0.038 0.000 1.323 4 F HN 0.033 nan 8.300 nan 0.000 0.451 5 D N 1.365 121.899 120.400 0.223 0.000 2.304 5 D HA 0.177 4.817 4.640 0.000 0.000 0.250 5 D C 0.925 177.353 176.300 0.214 0.000 1.107 5 D CA 0.398 54.467 54.000 0.116 0.000 0.885 5 D CB 2.000 42.856 40.800 0.093 0.000 1.192 5 D HN 0.750 nan 8.370 nan 0.000 0.436 6 S N 1.653 117.410 115.700 0.096 0.000 2.371 6 S HA 0.027 4.498 4.470 0.000 0.000 0.224 6 S C 1.585 176.274 174.600 0.150 0.000 1.029 6 S CA 0.746 59.057 58.200 0.185 0.000 0.978 6 S CB 0.096 63.393 63.200 0.163 0.000 0.833 6 S HN 0.788 nan 8.310 nan 0.000 0.466 7 G N 0.557 109.365 108.800 0.013 0.000 2.168 7 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 7 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 7 G C -0.145 174.637 174.900 -0.196 0.000 0.997 7 G CA -0.077 44.976 45.100 -0.078 0.000 0.658 7 G HN 0.626 nan 8.290 nan 0.000 0.513 8 H N 0.700 119.741 119.070 -0.047 0.000 2.487 8 H HA 0.348 4.904 4.556 0.000 0.000 0.333 8 H C 0.608 175.869 175.328 -0.113 0.000 1.114 8 H CA 0.141 56.121 56.048 -0.113 0.000 1.310 8 H CB 1.516 31.213 29.762 -0.107 0.000 1.462 8 H HN 0.151 nan 8.280 nan 0.000 0.516 9 D N 0.369 120.770 120.400 0.002 0.000 2.262 9 D HA -0.049 4.591 4.640 0.000 0.000 0.212 9 D C 0.429 176.703 176.300 -0.042 0.000 0.964 9 D CA 0.866 54.845 54.000 -0.034 0.000 0.875 9 D CB 0.726 41.493 40.800 -0.054 0.000 0.996 9 D HN 0.490 nan 8.370 nan 0.000 0.497 10 D N 0.386 120.752 120.400 -0.056 0.000 2.326 10 D HA 0.219 4.859 4.640 0.000 0.000 0.251 10 D C 0.024 176.227 176.300 -0.162 0.000 1.023 10 D CA -0.701 53.245 54.000 -0.091 0.000 0.966 10 D CB 1.852 42.608 40.800 -0.075 0.000 1.156 10 D HN -0.207 nan 8.370 nan 0.000 0.494 11 L N -0.289 120.807 121.223 -0.212 0.000 2.573 11 L HA 0.115 4.455 4.340 0.000 0.000 0.290 11 L C -0.056 176.504 176.870 -0.518 0.000 1.247 11 L CA -0.230 54.411 54.840 -0.331 0.000 0.876 11 L CB -0.553 41.295 42.059 -0.351 0.000 1.123 11 L HN -0.055 nan 8.230 nan 0.000 0.505 12 V N 3.747 123.382 119.914 -0.465 0.000 2.465 12 V HA 0.196 4.316 4.120 0.000 0.000 0.279 12 V C 1.081 176.873 176.094 -0.502 0.000 1.045 12 V CA -0.195 61.819 62.300 -0.477 0.000 0.938 12 V CB 0.717 32.361 31.823 -0.298 0.000 0.986 12 V HN 0.813 nan 8.190 nan 0.000 0.467 13 H N 1.737 120.664 119.070 -0.238 0.000 2.439 13 H HA 0.251 4.807 4.556 0.000 0.000 0.299 13 H C -0.049 175.198 175.328 -0.134 0.000 1.033 13 H CA 0.494 56.429 56.048 -0.189 0.000 1.348 13 H CB 0.867 30.500 29.762 -0.214 0.000 1.449 13 H HN 0.627 nan 8.280 nan 0.000 0.544 14 D N -0.191 120.202 120.400 -0.011 0.000 2.756 14 D HA 0.380 5.020 4.640 0.000 0.000 0.226 14 D C -1.179 175.103 176.300 -0.030 0.000 1.186 14 D CA -0.505 53.491 54.000 -0.006 0.000 0.845 14 D CB 2.858 43.668 40.800 0.017 0.000 1.610 14 D HN -0.230 nan 8.370 nan 0.000 0.465 15 V N 2.221 122.124 119.914 -0.017 0.000 2.709 15 V HA 0.703 4.823 4.120 0.000 0.000 0.308 15 V C -0.520 175.579 176.094 0.009 0.000 1.062 15 V CA -0.687 61.586 62.300 -0.045 0.000 0.901 15 V CB 1.943 33.683 31.823 -0.137 0.000 1.003 15 V HN 0.466 nan 8.190 nan 0.000 0.425 16 V N 3.926 123.879 119.914 0.065 0.000 2.888 16 V HA 0.506 4.626 4.120 0.000 0.000 0.309 16 V C -1.383 174.833 176.094 0.204 0.000 1.114 16 V CA -0.867 61.555 62.300 0.203 0.000 0.940 16 V CB 2.407 34.453 31.823 0.373 0.000 1.021 16 V HN 0.735 nan 8.190 nan 0.000 0.426 17 Y N 2.694 123.116 120.300 0.204 0.000 2.320 17 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 17 Y C 0.760 176.471 175.900 -0.315 0.000 1.190 17 Y CA -0.450 57.673 58.100 0.038 0.000 1.215 17 Y CB 0.917 39.408 38.460 0.053 0.000 1.221 17 Y HN 0.858 nan 8.280 nan 0.000 0.486 18 D N 0.742 120.839 120.400 -0.505 0.000 2.398 18 D HA -0.087 4.553 4.640 0.000 0.000 0.264 18 D C 1.019 177.222 176.300 -0.162 0.000 1.263 18 D CA -0.248 53.205 54.000 -0.913 0.000 1.037 18 D CB -0.016 40.138 40.800 -1.076 0.000 1.101 18 D HN 0.485 nan 8.370 nan 0.000 0.551 19 F N -0.452 119.380 119.950 -0.197 0.000 2.134 19 F HA -0.129 4.399 4.527 0.000 0.000 0.299 19 F C 1.656 177.282 175.800 -0.290 0.000 1.097 19 F CA 1.188 59.038 58.000 -0.251 0.000 1.264 19 F CB -0.306 38.436 39.000 -0.430 0.000 1.001 19 F HN 0.262 nan 8.300 nan 0.000 0.479 20 Y N 0.226 120.559 120.300 0.055 0.000 2.546 20 Y HA 0.244 4.794 4.550 0.000 0.000 0.287 20 Y C 2.044 177.920 175.900 -0.041 0.000 1.158 20 Y CA 0.435 58.524 58.100 -0.019 0.000 1.307 20 Y CB -0.512 38.027 38.460 0.132 0.000 1.036 20 Y HN 0.229 nan 8.280 nan 0.000 0.532 21 G N 0.198 109.065 108.800 0.112 0.000 2.184 21 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 21 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 21 G C 1.321 176.413 174.900 0.320 0.000 0.975 21 G CA 0.386 45.567 45.100 0.135 0.000 0.642 21 G HN 0.356 nan 8.290 nan 0.000 0.536 22 R N -0.057 120.601 120.500 0.264 0.000 2.334 22 R HA 0.181 4.521 4.340 0.000 0.000 0.216 22 R C 0.178 176.479 176.300 0.001 0.000 0.905 22 R CA 0.240 56.381 56.100 0.069 0.000 1.064 22 R CB 0.296 30.567 30.300 -0.048 0.000 1.046 22 R HN 0.596 nan 8.270 nan 0.000 0.508 23 H N -0.698 118.617 119.070 0.409 0.000 2.821 23 H HA 0.441 4.997 4.556 0.000 0.000 0.373 23 H C -0.938 174.627 175.328 0.395 0.000 1.165 23 H CA -0.723 55.594 56.048 0.449 0.000 1.154 23 H CB 2.793 32.673 29.762 0.195 0.000 1.765 23 H HN -0.281 nan 8.280 nan 0.000 0.549 24 V N 1.034 121.328 119.914 0.633 0.000 2.760 24 V HA 0.554 4.674 4.120 0.000 0.000 0.309 24 V C -0.530 175.906 176.094 0.570 0.000 1.077 24 V CA -0.810 61.695 62.300 0.341 0.000 0.910 24 V CB 1.905 33.601 31.823 -0.212 0.000 1.008 24 V HN 0.920 nan 8.190 nan 0.000 0.424 25 A N 2.840 125.972 122.820 0.520 0.000 2.318 25 A HA 0.886 5.206 4.320 0.000 0.000 0.324 25 A C -0.179 177.465 177.584 0.100 0.000 1.170 25 A CA -0.441 51.728 52.037 0.221 0.000 0.810 25 A CB 1.252 20.211 19.000 -0.068 0.000 1.198 25 A HN 0.736 nan 8.150 nan 0.000 0.484 26 T N 1.338 115.929 114.554 0.063 0.000 2.863 26 T HA 0.584 4.934 4.350 0.000 0.000 0.285 26 T C -0.483 174.202 174.700 -0.026 0.000 1.009 26 T CA -0.299 61.849 62.100 0.080 0.000 0.989 26 T CB 0.893 69.943 68.868 0.304 0.000 1.004 26 T HN 1.321 nan 8.240 nan 0.000 0.455 27 C N 1.760 120.978 119.300 -0.137 0.000 2.535 27 C HA 0.959 5.420 4.460 0.000 0.000 0.319 27 C C 0.176 174.944 174.990 -0.369 0.000 1.171 27 C CA -0.787 58.084 59.018 -0.246 0.000 1.394 27 C CB 0.466 28.084 27.740 -0.203 0.000 1.990 27 C HN 0.985 nan 8.230 nan 0.000 0.466 28 S N 2.119 117.514 115.700 -0.510 0.000 2.841 28 S HA 0.614 5.084 4.470 0.000 0.000 0.318 28 S C 0.561 175.054 174.600 -0.178 0.000 1.127 28 S CA -0.055 57.861 58.200 -0.473 0.000 0.883 28 S CB 1.223 63.920 63.200 -0.839 0.000 1.271 28 S HN 0.834 nan 8.310 nan 0.000 0.567 29 S N 0.861 116.477 115.700 -0.139 0.000 2.453 29 S HA -0.028 4.442 4.470 0.000 0.000 0.231 29 S C 0.955 175.546 174.600 -0.016 0.000 1.005 29 S CA 1.239 59.426 58.200 -0.022 0.000 0.949 29 S CB -0.805 62.400 63.200 0.008 0.000 0.774 29 S HN 0.901 nan 8.310 nan 0.000 0.510 30 D N 1.091 121.473 120.400 -0.030 0.000 2.348 30 D HA -0.050 4.590 4.640 0.000 0.000 0.248 30 D C 0.121 176.536 176.300 0.192 0.000 1.142 30 D CA 0.085 54.110 54.000 0.041 0.000 0.904 30 D CB -0.918 39.869 40.800 -0.020 0.000 0.901 30 D HN 0.257 nan 8.370 nan 0.000 0.523 31 Q N -1.467 118.395 119.800 0.104 0.000 2.468 31 Q HA -0.253 4.087 4.340 0.000 0.000 0.289 31 Q C -0.917 175.111 176.000 0.046 0.000 1.299 31 Q CA 0.810 56.664 55.803 0.085 0.000 0.838 31 Q CB -2.187 26.603 28.738 0.087 0.000 1.195 31 Q HN 0.628 nan 8.270 nan 0.000 0.456 32 H N -0.838 118.153 119.070 -0.132 0.000 2.797 32 H HA 0.711 5.267 4.556 0.000 0.000 0.372 32 H C -0.395 174.717 175.328 -0.359 0.000 1.168 32 H CA -0.769 55.138 56.048 -0.235 0.000 1.163 32 H CB 1.249 30.963 29.762 -0.080 0.000 1.778 32 H HN 0.124 nan 8.280 nan 0.000 0.551 33 I N 2.198 122.331 120.570 -0.728 0.000 2.439 33 I HA 0.310 4.480 4.170 0.000 0.000 0.285 33 I C -0.652 174.896 176.117 -0.950 0.000 1.021 33 I CA -0.587 60.142 61.300 -0.952 0.000 1.091 33 I CB 1.341 38.345 38.000 -1.660 0.000 1.242 33 I HN 0.268 nan 8.210 nan 0.000 0.439 34 K N 5.027 125.167 120.400 -0.433 0.000 2.207 34 K HA 0.752 5.072 4.320 0.000 0.000 0.255 34 K C -1.180 175.266 176.600 -0.257 0.000 0.941 34 K CA -0.779 55.294 56.287 -0.357 0.000 0.825 34 K CB 2.976 35.313 32.500 -0.272 0.000 1.119 34 K HN 0.238 nan 8.250 nan 0.000 0.430 35 V N 3.908 123.669 119.914 -0.256 0.000 2.444 35 V HA 0.425 4.545 4.120 0.000 0.000 0.294 35 V C -1.083 174.998 176.094 -0.021 0.000 1.022 35 V CA -0.815 61.499 62.300 0.023 0.000 0.850 35 V CB 0.743 32.646 31.823 0.134 0.000 0.992 35 V HN 0.556 nan 8.190 nan 0.000 0.426 36 F N 3.314 123.475 119.950 0.351 0.000 2.458 36 F HA 0.616 5.143 4.527 0.000 0.000 0.330 36 F C 0.270 176.393 175.800 0.539 0.000 1.082 36 F CA -0.624 57.604 58.000 0.379 0.000 0.995 36 F CB 1.677 40.866 39.000 0.314 0.000 1.170 36 F HN 0.321 nan 8.300 nan 0.000 0.478 37 K N 2.621 123.339 120.400 0.531 0.000 2.207 37 K HA 0.576 4.896 4.320 0.000 0.000 0.255 37 K C -1.612 174.950 176.600 -0.065 0.000 0.941 37 K CA -0.855 55.542 56.287 0.184 0.000 0.825 37 K CB 1.656 34.273 32.500 0.196 0.000 1.119 37 K HN 0.643 nan 8.250 nan 0.000 0.430 38 L N 4.440 125.375 121.223 -0.480 0.000 2.352 38 L HA 0.220 4.560 4.340 0.000 0.000 0.272 38 L C -0.803 175.808 176.870 -0.432 0.000 1.109 38 L CA -0.088 54.272 54.840 -0.800 0.000 0.952 38 L CB 0.118 41.459 42.059 -1.197 0.000 1.314 38 L HN 0.692 nan 8.230 nan 0.000 0.427 39 D N 2.561 122.791 120.400 -0.283 0.000 2.586 39 D HA -0.087 4.553 4.640 0.000 0.000 0.234 39 D C 1.079 177.277 176.300 -0.170 0.000 1.132 39 D CA 0.685 54.584 54.000 -0.168 0.000 0.860 39 D CB 0.946 41.680 40.800 -0.110 0.000 1.159 39 D HN 0.540 nan 8.370 nan 0.000 0.490 40 K N 2.664 122.989 120.400 -0.126 0.000 1.991 40 K HA -0.161 4.159 4.320 0.000 0.000 0.212 40 K C 1.246 177.796 176.600 -0.083 0.000 1.049 40 K CA 1.588 57.813 56.287 -0.103 0.000 0.932 40 K CB -0.048 32.409 32.500 -0.072 0.000 0.717 40 K HN 0.551 nan 8.250 nan 0.000 0.441 41 D N 0.545 120.907 120.400 -0.064 0.000 2.106 41 D HA -0.120 4.521 4.640 0.000 0.000 0.194 41 D C 1.068 177.338 176.300 -0.051 0.000 0.988 41 D CA 1.539 55.510 54.000 -0.048 0.000 0.845 41 D CB -0.830 39.948 40.800 -0.035 0.000 0.990 41 D HN 0.304 nan 8.370 nan 0.000 0.448 42 T N -0.684 113.837 114.554 -0.055 0.000 2.794 42 T HA 0.301 4.651 4.350 0.000 0.000 0.304 42 T C 0.221 174.871 174.700 -0.083 0.000 0.973 42 T CA -0.658 61.411 62.100 -0.051 0.000 0.972 42 T CB 0.554 69.400 68.868 -0.037 0.000 0.952 42 T HN -0.201 nan 8.240 nan 0.000 0.509 43 S N 4.734 120.384 115.700 -0.084 0.000 3.597 43 S HA 0.033 4.503 4.470 0.000 0.000 0.208 43 S C 0.131 174.649 174.600 -0.136 0.000 1.091 43 S CA -0.229 57.896 58.200 -0.126 0.000 1.103 43 S CB -1.096 62.055 63.200 -0.082 0.000 1.369 43 S HN 0.749 nan 8.310 nan 0.000 0.447 44 N N 0.143 118.748 118.700 -0.158 0.000 2.335 44 N HA 0.512 5.252 4.740 0.000 0.000 0.304 44 N C -1.063 174.309 175.510 -0.229 0.000 1.135 44 N CA -0.669 52.312 53.050 -0.115 0.000 0.817 44 N CB 0.581 39.041 38.487 -0.045 0.000 1.294 44 N HN 0.341 nan 8.380 nan 0.000 0.497 45 W N 0.699 121.882 121.300 -0.196 0.000 2.351 45 W HA 0.383 5.044 4.660 0.000 0.000 0.311 45 W C -0.068 176.264 176.519 -0.312 0.000 1.168 45 W CA -0.208 56.957 57.345 -0.300 0.000 1.200 45 W CB 0.796 29.878 29.460 -0.630 0.000 1.221 45 W HN 0.236 nan 8.180 nan 0.000 0.519 46 E N 3.079 123.380 120.200 0.168 0.000 2.275 46 E HA 0.186 4.536 4.350 0.000 0.000 0.270 46 E C -1.264 175.479 176.600 0.238 0.000 0.882 46 E CA -1.482 55.015 56.400 0.162 0.000 0.758 46 E CB 2.249 31.982 29.700 0.055 0.000 1.195 46 E HN 0.187 nan 8.360 nan 0.000 0.419 47 L N 2.652 123.959 121.223 0.140 0.000 2.667 47 L HA -0.073 4.267 4.340 0.000 0.000 0.278 47 L C 1.065 177.867 176.870 -0.112 0.000 1.217 47 L CA 1.065 55.717 54.840 -0.314 0.000 0.935 47 L CB 0.727 42.602 42.059 -0.306 0.000 1.193 47 L HN 0.661 nan 8.230 nan 0.000 0.493 48 S N 2.656 118.307 115.700 -0.082 0.000 2.441 48 S HA 0.102 4.572 4.470 0.000 0.000 0.224 48 S C 0.165 174.831 174.600 0.111 0.000 1.043 48 S CA 0.694 58.957 58.200 0.106 0.000 0.948 48 S CB 0.013 63.383 63.200 0.285 0.000 0.810 48 S HN 0.882 nan 8.310 nan 0.000 0.504 49 D N -0.721 119.721 120.400 0.071 0.000 2.722 49 D HA 0.439 5.079 4.640 0.000 0.000 0.231 49 D C -1.712 174.657 176.300 0.116 0.000 1.218 49 D CA -0.213 53.884 54.000 0.161 0.000 0.753 49 D CB 1.765 42.781 40.800 0.360 0.000 1.471 49 D HN 0.126 nan 8.370 nan 0.000 0.455 50 S N 1.762 117.548 115.700 0.144 0.000 2.570 50 S HA 0.935 5.405 4.470 0.000 0.000 0.286 50 S C -1.829 172.932 174.600 0.267 0.000 1.099 50 S CA -0.550 57.681 58.200 0.052 0.000 0.913 50 S CB 0.749 63.930 63.200 -0.032 0.000 1.085 50 S HN 0.550 nan 8.310 nan 0.000 0.480 51 W N 2.897 124.122 121.300 -0.125 0.000 3.319 51 W HA 0.496 5.157 4.660 0.000 0.000 0.300 51 W C -1.589 174.631 176.519 -0.500 0.000 1.244 51 W CA -0.832 56.376 57.345 -0.229 0.000 1.193 51 W CB 0.459 29.787 29.460 -0.221 0.000 1.359 51 W HN 0.771 nan 8.180 nan 0.000 0.568 52 R N 2.221 122.431 120.500 -0.484 0.000 2.340 52 R HA 0.571 4.911 4.340 0.000 0.000 0.300 52 R C 0.160 176.312 176.300 -0.246 0.000 1.069 52 R CA 0.868 56.546 56.100 -0.704 0.000 0.984 52 R CB 1.315 31.353 30.300 -0.437 0.000 1.003 52 R HN 0.926 nan 8.270 nan 0.000 0.459 53 A N 4.463 127.109 122.820 -0.290 0.000 2.340 53 A HA 0.225 4.546 4.320 0.000 0.000 0.213 53 A C -0.166 177.356 177.584 -0.104 0.000 1.299 53 A CA -0.019 51.965 52.037 -0.089 0.000 0.994 53 A CB 0.428 19.175 19.000 -0.422 0.000 1.132 53 A HN 0.727 nan 8.150 nan 0.000 0.519 54 H N -1.046 118.037 119.070 0.022 0.000 2.946 54 H HA 0.249 4.805 4.556 0.000 0.000 0.365 54 H C -0.637 174.698 175.328 0.012 0.000 1.197 54 H CA -0.542 55.528 56.048 0.037 0.000 1.131 54 H CB 1.725 31.488 29.762 0.003 0.000 1.849 54 H HN 0.128 nan 8.280 nan 0.000 0.555 55 D N 0.006 120.502 120.400 0.161 0.000 2.347 55 D HA 0.002 4.642 4.640 0.000 0.000 0.213 55 D C 0.672 177.020 176.300 0.080 0.000 0.985 55 D CA 0.783 54.838 54.000 0.091 0.000 0.879 55 D CB 0.947 41.789 40.800 0.070 0.000 0.919 55 D HN 0.155 nan 8.370 nan 0.000 0.526 56 S N -1.118 114.635 115.700 0.087 0.000 2.811 56 S HA 0.298 4.768 4.470 0.000 0.000 0.311 56 S C -0.637 173.967 174.600 0.006 0.000 1.152 56 S CA -0.540 57.692 58.200 0.053 0.000 0.864 56 S CB 1.795 65.031 63.200 0.060 0.000 1.226 56 S HN -0.087 nan 8.310 nan 0.000 0.541 57 S N 1.225 116.916 115.700 -0.014 0.000 2.546 57 S HA 0.245 4.715 4.470 0.000 0.000 0.290 57 S C -0.195 174.200 174.600 -0.342 0.000 1.262 57 S CA -0.247 57.882 58.200 -0.119 0.000 1.083 57 S CB -1.034 62.125 63.200 -0.068 0.000 0.859 57 S HN 0.428 nan 8.310 nan 0.000 0.495 58 I N 6.604 127.015 120.570 -0.265 0.000 2.322 58 I HA 0.122 4.292 4.170 0.000 0.000 0.292 58 I C 0.954 176.835 176.117 -0.392 0.000 1.060 58 I CA -0.446 60.646 61.300 -0.347 0.000 1.309 58 I CB 1.117 38.990 38.000 -0.212 0.000 1.415 58 I HN 0.470 nan 8.210 nan 0.000 0.492 59 V N 5.767 125.329 119.914 -0.587 0.000 2.575 59 V HA 0.168 4.288 4.120 0.000 0.000 0.242 59 V C 1.021 176.945 176.094 -0.284 0.000 1.045 59 V CA 0.920 62.843 62.300 -0.628 0.000 1.065 59 V CB 0.136 31.421 31.823 -0.896 0.000 0.717 59 V HN 0.819 nan 8.190 nan 0.000 0.467 60 A N -0.581 122.107 122.820 -0.221 0.000 2.350 60 A HA 0.854 5.174 4.320 0.000 0.000 0.318 60 A C -0.863 176.675 177.584 -0.077 0.000 1.132 60 A CA -0.464 51.516 52.037 -0.095 0.000 0.811 60 A CB 2.046 21.017 19.000 -0.049 0.000 1.313 60 A HN 0.192 nan 8.150 nan 0.000 0.454 61 I N -0.836 119.725 120.570 -0.015 0.000 3.149 61 I HA 0.527 4.697 4.170 0.000 0.000 0.310 61 I C -2.224 173.947 176.117 0.090 0.000 1.343 61 I CA -0.260 61.036 61.300 -0.007 0.000 0.955 61 I CB 2.633 40.598 38.000 -0.058 0.000 1.309 61 I HN 0.830 nan 8.210 nan 0.000 0.478 62 D N 1.802 122.280 120.400 0.131 0.000 2.785 62 D HA 0.304 4.944 4.640 0.000 0.000 0.239 62 D C -2.151 174.463 176.300 0.522 0.000 1.142 62 D CA -0.187 54.027 54.000 0.356 0.000 0.734 62 D CB 1.036 42.037 40.800 0.335 0.000 1.820 62 D HN 0.253 nan 8.370 nan 0.000 0.461 63 W N 2.120 123.686 121.300 0.444 0.000 2.448 63 W HA 0.793 5.453 4.660 0.000 0.000 0.339 63 W C 0.549 177.157 176.519 0.149 0.000 1.124 63 W CA -0.597 56.964 57.345 0.359 0.000 1.262 63 W CB 1.229 30.864 29.460 0.292 0.000 1.251 63 W HN 0.463 nan 8.180 nan 0.000 0.597 64 A N 1.353 124.142 122.820 -0.052 0.000 2.252 64 A HA 0.568 4.888 4.320 0.000 0.000 0.305 64 A C 0.111 177.674 177.584 -0.034 0.000 1.097 64 A CA -0.589 51.092 52.037 -0.593 0.000 0.849 64 A CB 0.659 19.082 19.000 -0.961 0.000 1.142 64 A HN 0.522 nan 8.150 nan 0.000 0.499 65 S N 0.178 115.866 115.700 -0.021 0.000 2.552 65 S HA 0.179 4.649 4.470 0.000 0.000 0.289 65 S C -1.538 172.987 174.600 -0.125 0.000 1.304 65 S CA -0.757 57.386 58.200 -0.095 0.000 1.063 65 S CB 0.213 63.280 63.200 -0.222 0.000 0.848 65 S HN 0.405 nan 8.310 nan 0.000 0.499 66 P HA -0.112 nan 4.420 nan 0.000 0.223 66 P C 0.701 177.916 177.300 -0.142 0.000 1.144 66 P CA 0.994 64.046 63.100 -0.080 0.000 0.783 66 P CB -0.099 31.553 31.700 -0.080 0.000 0.771 67 E N -1.920 118.071 120.200 -0.348 0.000 2.485 67 E HA -0.110 4.240 4.350 0.000 0.000 0.194 67 E C 0.115 176.476 176.600 -0.399 0.000 1.098 67 E CA 0.500 56.659 56.400 -0.401 0.000 0.878 67 E CB -0.442 28.935 29.700 -0.539 0.000 0.939 67 E HN 0.306 nan 8.360 nan 0.000 0.503 68 Y N 0.097 120.368 120.300 -0.047 0.000 2.626 68 Y HA 0.381 4.931 4.550 0.000 0.000 0.248 68 Y C 1.001 176.904 175.900 0.005 0.000 1.147 68 Y CA -0.047 58.035 58.100 -0.030 0.000 1.219 68 Y CB 1.420 39.853 38.460 -0.044 0.000 1.279 68 Y HN 0.249 nan 8.280 nan 0.000 0.541 69 G N 0.854 109.735 108.800 0.135 0.000 2.526 69 G HA2 -0.129 3.831 3.960 0.000 0.000 0.250 69 G HA3 -0.129 3.831 3.960 0.000 0.000 0.250 69 G C -0.940 174.056 174.900 0.160 0.000 1.289 69 G CA -1.237 43.931 45.100 0.113 0.000 0.947 69 G HN -0.035 nan 8.290 nan 0.000 0.517 70 R N 0.228 120.810 120.500 0.136 0.000 2.287 70 R HA 0.511 4.852 4.340 0.000 0.000 0.327 70 R C -0.132 176.349 176.300 0.301 0.000 1.109 70 R CA -0.109 56.131 56.100 0.233 0.000 1.013 70 R CB -0.357 29.962 30.300 0.033 0.000 1.126 70 R HN 0.464 nan 8.270 nan 0.000 0.503 71 I N 4.186 125.009 120.570 0.421 0.000 2.533 71 I HA 0.470 4.641 4.170 0.000 0.000 0.290 71 I C 0.022 176.391 176.117 0.420 0.000 1.056 71 I CA -0.706 60.851 61.300 0.429 0.000 1.057 71 I CB 2.169 40.329 38.000 0.267 0.000 1.240 71 I HN 0.248 nan 8.210 nan 0.000 0.423 72 I N 4.298 125.129 120.570 0.435 0.000 2.740 72 I HA 0.774 4.944 4.170 0.000 0.000 0.303 72 I C -0.237 176.138 176.117 0.429 0.000 1.044 72 I CA -0.703 60.714 61.300 0.196 0.000 1.064 72 I CB 2.231 40.022 38.000 -0.349 0.000 1.249 72 I HN 0.621 nan 8.210 nan 0.000 0.433 73 A N 3.175 126.176 122.820 0.301 0.000 2.386 73 A HA 0.856 5.176 4.320 0.000 0.000 0.311 73 A C -0.786 176.845 177.584 0.077 0.000 1.068 73 A CA -0.474 51.624 52.037 0.102 0.000 0.743 73 A CB 1.582 20.374 19.000 -0.347 0.000 1.258 73 A HN 0.682 nan 8.150 nan 0.000 0.429 74 S N 0.266 116.055 115.700 0.147 0.000 2.548 74 S HA 0.873 5.343 4.470 0.000 0.000 0.286 74 S C -0.480 174.127 174.600 0.011 0.000 1.098 74 S CA -0.190 58.077 58.200 0.112 0.000 0.930 74 S CB 1.816 65.182 63.200 0.277 0.000 1.070 74 S HN 2.010 nan 8.310 nan 0.000 0.480 75 A N 1.190 123.920 122.820 -0.150 0.000 2.343 75 A HA 0.894 5.214 4.320 0.000 0.000 0.316 75 A C -0.198 177.122 177.584 -0.441 0.000 1.104 75 A CA -0.701 51.190 52.037 -0.243 0.000 0.768 75 A CB 1.700 20.607 19.000 -0.156 0.000 1.213 75 A HN 0.923 nan 8.150 nan 0.000 0.456 76 S N 0.341 115.720 115.700 -0.535 0.000 2.667 76 S HA 0.567 5.037 4.470 0.000 0.000 0.292 76 S C 0.088 174.517 174.600 -0.286 0.000 1.126 76 S CA -0.433 57.427 58.200 -0.567 0.000 0.881 76 S CB 0.776 63.486 63.200 -0.816 0.000 1.132 76 S HN 0.602 nan 8.310 nan 0.000 0.492 77 Y N 0.458 120.582 120.300 -0.294 0.000 2.616 77 Y HA -0.035 4.515 4.550 0.000 0.000 0.296 77 Y C 1.470 177.277 175.900 -0.155 0.000 1.154 77 Y CA 0.343 58.297 58.100 -0.243 0.000 1.325 77 Y CB 0.188 38.506 38.460 -0.236 0.000 1.007 77 Y HN 0.664 nan 8.280 nan 0.000 0.542 78 D N 0.165 120.574 120.400 0.016 0.000 2.344 78 D HA -0.053 4.587 4.640 0.000 0.000 0.242 78 D C 0.254 176.562 176.300 0.014 0.000 1.159 78 D CA 0.107 54.123 54.000 0.027 0.000 0.859 78 D CB -0.577 40.264 40.800 0.069 0.000 0.925 78 D HN 0.209 nan 8.370 nan 0.000 0.510 79 K N -1.363 119.036 120.400 -0.003 0.000 3.274 79 K HA -0.173 4.147 4.320 0.000 0.000 0.305 79 K C -0.236 176.359 176.600 -0.008 0.000 1.225 79 K CA 1.383 57.666 56.287 -0.006 0.000 0.904 79 K CB -2.384 30.113 32.500 -0.005 0.000 1.227 79 K HN 0.548 nan 8.250 nan 0.000 0.453 80 T N -2.110 112.438 114.554 -0.010 0.000 2.926 80 T HA 0.694 5.045 4.350 0.000 0.000 0.289 80 T C -0.244 174.451 174.700 -0.007 0.000 1.054 80 T CA -0.947 61.160 62.100 0.012 0.000 1.015 80 T CB 2.718 71.643 68.868 0.094 0.000 1.167 80 T HN -0.091 nan 8.240 nan 0.000 0.526 81 V N 1.293 121.189 119.914 -0.031 0.000 2.577 81 V HA 0.512 4.632 4.120 0.000 0.000 0.303 81 V C -0.563 175.461 176.094 -0.118 0.000 1.042 81 V CA -0.819 61.436 62.300 -0.076 0.000 0.872 81 V CB 1.823 33.529 31.823 -0.194 0.000 0.998 81 V HN 0.789 nan 8.190 nan 0.000 0.423 82 K N 4.840 125.231 120.400 -0.016 0.000 2.259 82 K HA 0.778 5.098 4.320 0.000 0.000 0.249 82 K C -1.436 174.911 176.600 -0.422 0.000 0.942 82 K CA -0.756 55.348 56.287 -0.304 0.000 0.816 82 K CB 2.646 34.926 32.500 -0.367 0.000 1.155 82 K HN 0.441 nan 8.250 nan 0.000 0.428 83 L N 2.006 122.785 121.223 -0.740 0.000 2.346 83 L HA 0.566 4.907 4.340 0.000 0.000 0.276 83 L C -1.337 175.151 176.870 -0.637 0.000 1.006 83 L CA -0.816 53.723 54.840 -0.502 0.000 0.817 83 L CB 0.959 42.720 42.059 -0.497 0.000 1.272 83 L HN 0.547 nan 8.230 nan 0.000 0.421 84 W N 1.127 122.507 121.300 0.135 0.000 2.950 84 W HA 0.632 5.292 4.660 0.000 0.000 0.340 84 W C -0.509 176.201 176.519 0.318 0.000 1.139 84 W CA -0.579 56.897 57.345 0.218 0.000 1.188 84 W CB 1.399 31.056 29.460 0.327 0.000 1.426 84 W HN 0.308 nan 8.180 nan 0.000 0.531 85 E N 1.469 121.893 120.200 0.373 0.000 2.224 85 E HA 0.218 4.568 4.350 0.000 0.000 0.265 85 E C -1.036 175.389 176.600 -0.291 0.000 0.878 85 E CA -0.707 55.755 56.400 0.102 0.000 0.759 85 E CB 1.677 31.404 29.700 0.045 0.000 1.164 85 E HN 0.543 nan 8.360 nan 0.000 0.414 86 E N 3.230 122.908 120.200 -0.870 0.000 2.344 86 E HA -0.012 4.338 4.350 0.000 0.000 0.270 86 E C -1.007 175.240 176.600 -0.588 0.000 1.021 86 E CA -0.148 55.484 56.400 -1.281 0.000 0.887 86 E CB 0.701 29.443 29.700 -1.598 0.000 0.997 86 E HN 0.379 nan 8.360 nan 0.000 0.429 87 D N 6.369 126.479 120.400 -0.484 0.000 2.473 87 D HA 0.163 4.804 4.640 0.000 0.000 0.226 87 D C -1.674 174.486 176.300 -0.232 0.000 1.089 87 D CA -2.314 51.523 54.000 -0.271 0.000 0.883 87 D CB 1.244 41.924 40.800 -0.201 0.000 1.029 87 D HN 0.253 nan 8.370 nan 0.000 0.517 88 P HA -0.116 nan 4.420 nan 0.000 0.224 88 P C -0.249 176.998 177.300 -0.089 0.000 1.142 88 P CA 0.742 63.766 63.100 -0.127 0.000 0.778 88 P CB 0.355 31.997 31.700 -0.096 0.000 0.764 89 D N 0.101 120.447 120.400 -0.090 0.000 2.538 89 D HA 0.107 4.747 4.640 0.000 0.000 0.234 89 D C 0.483 176.746 176.300 -0.062 0.000 1.191 89 D CA 0.386 54.347 54.000 -0.065 0.000 0.828 89 D CB 0.340 41.105 40.800 -0.059 0.000 0.981 89 D HN 0.287 nan 8.370 nan 0.000 0.490 90 Q N 0.365 120.124 119.800 -0.069 0.000 2.389 90 Q HA 0.268 4.608 4.340 0.000 0.000 0.277 90 Q C -0.088 175.890 176.000 -0.036 0.000 1.082 90 Q CA -0.512 55.257 55.803 -0.057 0.000 0.810 90 Q CB 2.480 31.170 28.738 -0.081 0.000 1.374 90 Q HN 0.149 nan 8.270 nan 0.000 0.422 91 E N 1.348 121.537 120.200 -0.019 0.000 2.398 91 E HA 0.062 4.413 4.350 0.000 0.000 0.263 91 E C -0.461 176.146 176.600 0.012 0.000 1.046 91 E CA 0.037 56.436 56.400 -0.002 0.000 0.908 91 E CB 0.806 30.508 29.700 0.003 0.000 0.963 91 E HN 0.305 nan 8.360 nan 0.000 0.431 92 E N 0.410 120.627 120.200 0.028 0.000 2.383 92 E HA 0.020 4.370 4.350 0.000 0.000 0.264 92 E C -0.034 176.594 176.600 0.047 0.000 1.050 92 E CA -0.306 56.127 56.400 0.054 0.000 0.896 92 E CB 0.641 30.382 29.700 0.067 0.000 0.982 92 E HN 0.650 nan 8.360 nan 0.000 0.424 93 C N 1.470 120.807 119.300 0.062 0.000 4.933 93 C HA -0.202 4.258 4.460 0.000 0.000 0.249 93 C C 2.120 177.141 174.990 0.051 0.000 1.406 93 C CA 0.927 59.974 59.018 0.049 0.000 1.505 93 C CB -2.791 24.965 27.740 0.027 0.000 1.870 93 C HN 0.916 nan 8.230 nan 0.000 0.651 94 S N 0.365 116.093 115.700 0.047 0.000 2.481 94 S HA 0.323 4.793 4.470 0.000 0.000 0.231 94 S C 1.800 176.426 174.600 0.045 0.000 0.996 94 S CA 1.785 60.005 58.200 0.033 0.000 0.942 94 S CB -0.161 63.046 63.200 0.013 0.000 0.768 94 S HN 2.343 nan 8.310 nan 0.000 0.520 95 G N 1.782 110.628 108.800 0.077 0.000 2.184 95 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 95 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 95 G C 0.656 175.570 174.900 0.023 0.000 0.975 95 G CA 0.371 45.536 45.100 0.109 0.000 0.642 95 G HN 0.597 nan 8.290 nan 0.000 0.536 96 R N -0.653 119.834 120.500 -0.021 0.000 2.652 96 R HA 0.406 4.746 4.340 0.000 0.000 0.372 96 R C 1.683 177.912 176.300 -0.119 0.000 1.104 96 R CA -0.130 55.924 56.100 -0.077 0.000 1.072 96 R CB 0.368 30.640 30.300 -0.045 0.000 1.367 96 R HN 0.279 nan 8.270 nan 0.000 0.577 97 R N -0.339 120.085 120.500 -0.126 0.000 2.265 97 R HA 0.097 4.437 4.340 0.000 0.000 0.194 97 R C -0.602 175.446 176.300 -0.421 0.000 0.931 97 R CA 0.538 56.531 56.100 -0.179 0.000 1.032 97 R CB 0.494 30.778 30.300 -0.027 0.000 0.980 97 R HN 0.067 nan 8.270 nan 0.000 0.497 98 W N 0.966 121.900 121.300 -0.610 0.000 2.424 98 W HA 0.377 5.037 4.660 0.000 0.000 0.318 98 W C -1.190 175.090 176.519 -0.399 0.000 1.016 98 W CA -0.843 56.119 57.345 -0.638 0.000 1.268 98 W CB 1.155 29.831 29.460 -1.306 0.000 1.297 98 W HN -0.092 nan 8.180 nan 0.000 0.428 99 N N 2.973 121.676 118.700 0.005 0.000 2.434 99 N HA 0.140 4.881 4.740 0.000 0.000 0.272 99 N C -0.164 175.420 175.510 0.123 0.000 1.040 99 N CA -0.741 52.340 53.050 0.052 0.000 0.956 99 N CB 1.038 39.507 38.487 -0.031 0.000 1.108 99 N HN 0.254 nan 8.380 nan 0.000 0.481 100 K N 2.617 123.034 120.400 0.027 0.000 2.451 100 K HA 0.016 4.336 4.320 0.000 0.000 0.280 100 K C 0.055 176.482 176.600 -0.289 0.000 1.020 100 K CA 0.217 56.229 56.287 -0.459 0.000 1.008 100 K CB 0.349 32.484 32.500 -0.609 0.000 0.917 100 K HN 0.623 nan 8.250 nan 0.000 0.478 101 L N 3.589 124.618 121.223 -0.325 0.000 2.590 101 L HA 0.162 4.502 4.340 0.000 0.000 0.227 101 L C 0.634 177.401 176.870 -0.172 0.000 1.099 101 L CA -0.312 54.435 54.840 -0.155 0.000 0.872 101 L CB 0.651 42.685 42.059 -0.041 0.000 1.088 101 L HN 0.788 nan 8.230 nan 0.000 0.479 102 C N -1.823 117.281 119.300 -0.327 0.000 3.037 102 C HA 0.462 4.922 4.460 0.000 0.000 0.335 102 C C -1.265 173.500 174.990 -0.375 0.000 1.333 102 C CA -0.451 58.401 59.018 -0.277 0.000 1.211 102 C CB 1.375 28.990 27.740 -0.208 0.000 1.377 102 C HN 0.144 nan 8.230 nan 0.000 0.451 103 T N 2.781 117.165 114.554 -0.284 0.000 2.952 103 T HA 0.599 4.949 4.350 0.000 0.000 0.305 103 T C -1.330 173.228 174.700 -0.237 0.000 1.064 103 T CA -0.366 61.575 62.100 -0.266 0.000 1.008 103 T CB 1.243 69.996 68.868 -0.192 0.000 1.078 103 T HN 0.659 nan 8.240 nan 0.000 0.459 104 L N 4.180 125.244 121.223 -0.266 0.000 2.294 104 L HA 0.476 4.816 4.340 0.000 0.000 0.283 104 L C 0.901 177.698 176.870 -0.123 0.000 1.015 104 L CA -0.856 53.817 54.840 -0.277 0.000 0.831 104 L CB 0.869 42.572 42.059 -0.593 0.000 1.217 104 L HN 0.687 nan 8.230 nan 0.000 0.420 105 N N 0.468 119.135 118.700 -0.054 0.000 2.236 105 N HA -0.047 4.693 4.740 0.000 0.000 0.196 105 N C 0.387 175.909 175.510 0.020 0.000 1.114 105 N CA -0.101 52.941 53.050 -0.014 0.000 0.859 105 N CB 0.343 38.821 38.487 -0.015 0.000 0.982 105 N HN 0.492 nan 8.380 nan 0.000 0.493 106 D N 1.161 121.598 120.400 0.061 0.000 2.203 106 D HA -0.139 4.502 4.640 0.000 0.000 0.199 106 D C 0.567 176.897 176.300 0.050 0.000 0.997 106 D CA 1.031 55.079 54.000 0.080 0.000 0.863 106 D CB -0.159 40.737 40.800 0.159 0.000 0.928 106 D HN 0.182 nan 8.370 nan 0.000 0.458 107 S N 0.022 115.751 115.700 0.047 0.000 2.533 107 S HA 0.060 4.530 4.470 0.000 0.000 0.282 107 S C 0.877 175.480 174.600 0.003 0.000 1.304 107 S CA -0.507 57.703 58.200 0.017 0.000 1.063 107 S CB 0.442 63.650 63.200 0.012 0.000 0.881 107 S HN 0.250 nan 8.310 nan 0.000 0.493 108 K N 3.133 123.529 120.400 -0.006 0.000 2.399 108 K HA 0.372 4.692 4.320 0.000 0.000 0.204 108 K C 0.615 177.206 176.600 -0.014 0.000 1.023 108 K CA -0.489 55.794 56.287 -0.008 0.000 1.127 108 K CB 0.423 32.920 32.500 -0.005 0.000 0.856 108 K HN 0.482 nan 8.250 nan 0.000 0.514 109 G N 0.131 108.920 108.800 -0.017 0.000 2.672 109 G HA2 0.337 4.297 3.960 0.000 0.000 0.292 109 G HA3 0.337 4.297 3.960 0.000 0.000 0.292 109 G C -1.071 173.827 174.900 -0.005 0.000 1.375 109 G CA -0.741 44.346 45.100 -0.021 0.000 0.890 109 G HN 0.051 nan 8.290 nan 0.000 0.476 110 S N -0.915 114.784 115.700 -0.001 0.000 2.569 110 S HA 0.227 4.698 4.470 0.000 0.000 0.274 110 S C 0.149 174.828 174.600 0.132 0.000 1.353 110 S CA 0.035 58.267 58.200 0.053 0.000 1.023 110 S CB 0.416 63.608 63.200 -0.014 0.000 0.876 110 S HN 0.397 nan 8.310 nan 0.000 0.540 111 L N 1.740 123.017 121.223 0.090 0.000 2.317 111 L HA 0.394 4.734 4.340 0.000 0.000 0.281 111 L C -0.250 176.653 176.870 0.054 0.000 1.024 111 L CA -0.460 54.429 54.840 0.082 0.000 0.810 111 L CB 1.043 43.089 42.059 -0.021 0.000 1.240 111 L HN 0.738 nan 8.230 nan 0.000 0.427 112 Y N 0.032 120.367 120.300 0.058 0.000 2.498 112 Y HA 0.230 4.780 4.550 0.000 0.000 0.259 112 Y C 1.071 176.984 175.900 0.021 0.000 1.086 112 Y CA -0.055 58.100 58.100 0.092 0.000 1.287 112 Y CB 1.060 39.702 38.460 0.303 0.000 1.146 112 Y HN 0.533 nan 8.280 nan 0.000 0.523 113 S N -0.608 115.190 115.700 0.163 0.000 2.556 113 S HA 0.716 5.186 4.470 0.000 0.000 0.271 113 S C -2.001 172.621 174.600 0.038 0.000 1.135 113 S CA -0.620 57.635 58.200 0.092 0.000 0.858 113 S CB 1.522 64.801 63.200 0.132 0.000 1.114 113 S HN -0.163 nan 8.310 nan 0.000 0.468 114 V N 4.508 124.437 119.914 0.025 0.000 2.752 114 V HA 0.715 4.835 4.120 0.000 0.000 0.302 114 V C -1.940 174.176 176.094 0.037 0.000 1.133 114 V CA -0.500 61.797 62.300 -0.004 0.000 0.919 114 V CB 1.857 33.630 31.823 -0.084 0.000 1.026 114 V HN 0.850 nan 8.190 nan 0.000 0.429 115 K N 5.639 126.107 120.400 0.114 0.000 2.482 115 K HA 0.511 4.831 4.320 0.000 0.000 0.251 115 K C -0.973 175.851 176.600 0.373 0.000 0.936 115 K CA -0.390 56.060 56.287 0.272 0.000 0.791 115 K CB 2.086 34.829 32.500 0.405 0.000 1.213 115 K HN 0.539 nan 8.250 nan 0.000 0.428 116 F N 1.203 121.338 119.950 0.308 0.000 2.444 116 F HA 0.258 4.785 4.527 0.000 0.000 0.331 116 F C 1.303 177.005 175.800 -0.163 0.000 1.167 116 F CA 0.207 58.307 58.000 0.167 0.000 1.262 116 F CB 0.598 39.699 39.000 0.168 0.000 1.196 116 F HN 0.567 nan 8.300 nan 0.000 0.583 117 A N 2.866 125.468 122.820 -0.363 0.000 2.252 117 A HA 0.635 4.955 4.320 0.000 0.000 0.305 117 A C -2.499 174.765 177.584 -0.533 0.000 1.097 117 A CA -1.735 49.476 52.037 -1.375 0.000 0.849 117 A CB -0.228 17.679 19.000 -1.821 0.000 1.142 117 A HN 0.489 nan 8.150 nan 0.000 0.499 118 P HA 0.208 nan 4.420 nan 0.000 0.267 118 P C 0.723 177.956 177.300 -0.111 0.000 1.205 118 P CA 0.675 63.700 63.100 -0.124 0.000 0.765 118 P CB 0.857 32.586 31.700 0.049 0.000 0.828 119 A N 4.205 127.028 122.820 0.005 0.000 1.971 119 A HA -0.256 4.064 4.320 0.000 0.000 0.222 119 A C 1.708 179.299 177.584 0.011 0.000 1.182 119 A CA 1.887 53.944 52.037 0.033 0.000 0.649 119 A CB -1.643 17.300 19.000 -0.094 0.000 0.818 119 A HN 0.796 nan 8.150 nan 0.000 0.458 120 H N -0.656 118.353 119.070 -0.101 0.000 2.567 120 H HA 0.166 4.722 4.556 0.000 0.000 0.281 120 H C 0.743 176.021 175.328 -0.082 0.000 1.055 120 H CA 1.099 57.084 56.048 -0.105 0.000 1.185 120 H CB -0.521 29.144 29.762 -0.163 0.000 1.325 120 H HN 0.504 nan 8.280 nan 0.000 0.622 121 L N -0.559 120.419 121.223 -0.408 0.000 3.217 121 L HA 0.353 4.693 4.340 0.000 0.000 0.288 121 L C 0.886 177.645 176.870 -0.185 0.000 1.202 121 L CA 0.086 54.704 54.840 -0.370 0.000 1.027 121 L CB 0.841 42.590 42.059 -0.516 0.000 1.427 121 L HN 0.531 nan 8.230 nan 0.000 0.600 122 G N 0.891 109.658 108.800 -0.055 0.000 2.757 122 G HA2 -0.197 3.763 3.960 0.000 0.000 0.638 122 G HA3 -0.197 3.763 3.960 0.000 0.000 0.638 122 G C -0.807 173.948 174.900 -0.243 0.000 1.344 122 G CA -1.049 44.006 45.100 -0.075 0.000 0.855 122 G HN -0.048 nan 8.290 nan 0.000 0.537 123 L N 1.003 121.854 121.223 -0.620 0.000 2.530 123 L HA 0.554 4.894 4.340 0.000 0.000 0.273 123 L C 0.786 177.608 176.870 -0.081 0.000 1.141 123 L CA 1.013 55.632 54.840 -0.368 0.000 0.905 123 L CB 0.624 42.408 42.059 -0.459 0.000 1.202 123 L HN 0.762 nan 8.230 nan 0.000 0.473 124 K N 3.502 123.998 120.400 0.161 0.000 2.509 124 K HA 0.900 5.220 4.320 0.000 0.000 0.266 124 K C -1.647 175.179 176.600 0.378 0.000 0.987 124 K CA -0.820 55.589 56.287 0.203 0.000 0.868 124 K CB 2.055 34.522 32.500 -0.055 0.000 1.421 124 K HN 0.335 nan 8.250 nan 0.000 0.444 125 L N -1.541 119.949 121.223 0.445 0.000 2.940 125 L HA 0.897 5.237 4.340 0.000 0.000 0.270 125 L C -1.960 175.199 176.870 0.482 0.000 1.030 125 L CA -0.702 54.389 54.840 0.420 0.000 0.928 125 L CB 1.328 43.420 42.059 0.055 0.000 1.506 125 L HN 0.632 nan 8.230 nan 0.000 0.405 126 A N -0.109 122.944 122.820 0.387 0.000 2.527 126 A HA 1.025 5.345 4.320 0.000 0.000 0.293 126 A C -0.650 176.978 177.584 0.074 0.000 1.117 126 A CA -0.031 52.104 52.037 0.163 0.000 0.723 126 A CB 1.418 20.375 19.000 -0.071 0.000 1.313 126 A HN 2.113 nan 8.150 nan 0.000 0.411 127 C N -0.427 118.883 119.300 0.017 0.000 3.239 127 C HA 0.886 5.346 4.460 0.000 0.000 0.329 127 C C -1.491 173.472 174.990 -0.045 0.000 1.252 127 C CA -0.804 58.218 59.018 0.006 0.000 1.323 127 C CB 0.469 28.235 27.740 0.043 0.000 1.663 127 C HN 1.410 nan 8.230 nan 0.000 0.487 128 L N 1.411 122.609 121.223 -0.043 0.000 2.472 128 L HA 0.951 5.291 4.340 0.000 0.000 0.260 128 L C 0.057 176.838 176.870 -0.148 0.000 0.963 128 L CA 0.739 55.504 54.840 -0.126 0.000 0.829 128 L CB 2.029 44.020 42.059 -0.113 0.000 1.348 128 L HN 1.420 nan 8.230 nan 0.000 0.408 129 G N 2.272 110.876 108.800 -0.326 0.000 3.085 129 G HA2 0.210 4.170 3.960 0.000 0.000 0.264 129 G HA3 0.210 4.170 3.960 0.000 0.000 0.264 129 G C -0.017 174.489 174.900 -0.656 0.000 1.206 129 G CA 0.038 44.981 45.100 -0.260 0.000 0.809 129 G HN 0.633 nan 8.290 nan 0.000 0.592 130 N N 0.776 119.376 118.700 -0.166 0.000 2.188 130 N HA -0.072 4.668 4.740 0.000 0.000 0.184 130 N C 1.480 176.931 175.510 -0.098 0.000 1.018 130 N CA 1.464 54.488 53.050 -0.043 0.000 0.858 130 N CB 0.039 38.635 38.487 0.181 0.000 0.989 130 N HN 0.564 nan 8.380 nan 0.000 0.426 131 D N 0.320 120.658 120.400 -0.103 0.000 2.411 131 D HA -0.055 4.585 4.640 0.000 0.000 0.226 131 D C 1.236 177.461 176.300 -0.124 0.000 0.988 131 D CA 0.836 54.791 54.000 -0.077 0.000 0.938 131 D CB -0.902 39.861 40.800 -0.061 0.000 0.883 131 D HN 0.265 nan 8.370 nan 0.000 0.525 132 G N 0.240 108.885 108.800 -0.258 0.000 2.258 132 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 132 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 132 G C 0.065 174.867 174.900 -0.164 0.000 1.021 132 G CA 0.449 45.406 45.100 -0.239 0.000 0.798 132 G HN 0.513 nan 8.290 nan 0.000 0.507 133 I N 0.275 120.739 120.570 -0.177 0.000 2.411 133 I HA 0.405 4.576 4.170 0.000 0.000 0.284 133 I C 0.488 176.506 176.117 -0.165 0.000 1.012 133 I CA -0.936 60.281 61.300 -0.139 0.000 1.119 133 I CB 1.692 39.631 38.000 -0.101 0.000 1.261 133 I HN 0.154 nan 8.210 nan 0.000 0.448 134 L N 7.450 128.556 121.223 -0.194 0.000 2.380 134 L HA 0.454 4.794 4.340 0.000 0.000 0.273 134 L C -0.442 176.292 176.870 -0.226 0.000 1.138 134 L CA 0.015 54.718 54.840 -0.229 0.000 0.832 134 L CB 0.174 42.029 42.059 -0.341 0.000 1.124 134 L HN 0.629 nan 8.230 nan 0.000 0.454 135 R N 6.103 126.484 120.500 -0.199 0.000 2.628 135 R HA 0.571 4.911 4.340 0.000 0.000 0.288 135 R C -1.472 174.664 176.300 -0.273 0.000 0.980 135 R CA -0.862 55.075 56.100 -0.272 0.000 0.891 135 R CB 1.887 32.013 30.300 -0.290 0.000 1.188 135 R HN 0.613 nan 8.270 nan 0.000 0.450 136 L N 3.297 124.331 121.223 -0.316 0.000 2.317 136 L HA 0.544 4.884 4.340 0.000 0.000 0.281 136 L C -0.999 175.727 176.870 -0.240 0.000 1.024 136 L CA -0.899 53.870 54.840 -0.117 0.000 0.810 136 L CB 0.948 43.008 42.059 0.003 0.000 1.240 136 L HN 0.506 nan 8.230 nan 0.000 0.427 137 Y N 0.421 120.837 120.300 0.192 0.000 2.485 137 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 137 Y C -0.639 175.439 175.900 0.297 0.000 0.998 137 Y CA -0.809 57.446 58.100 0.258 0.000 1.059 137 Y CB 2.134 40.803 38.460 0.349 0.000 1.234 137 Y HN 0.485 nan 8.280 nan 0.000 0.461 138 D N 0.858 121.434 120.400 0.293 0.000 2.649 138 D HA 0.559 5.199 4.640 0.000 0.000 0.249 138 D C -0.962 175.066 176.300 -0.454 0.000 1.112 138 D CA -0.571 53.398 54.000 -0.052 0.000 0.850 138 D CB 1.764 42.523 40.800 -0.069 0.000 1.399 138 D HN 0.593 nan 8.370 nan 0.000 0.503 139 A N 3.131 125.358 122.820 -0.988 0.000 3.126 139 A HA 0.222 4.542 4.320 0.000 0.000 0.268 139 A C 1.472 178.691 177.584 -0.608 0.000 1.605 139 A CA -0.216 51.075 52.037 -1.244 0.000 1.305 139 A CB -0.851 17.171 19.000 -1.630 0.000 1.160 139 A HN 0.751 nan 8.150 nan 0.000 0.609 140 L N -0.262 120.725 121.223 -0.393 0.000 2.058 140 L HA -0.237 4.103 4.340 0.000 0.000 0.226 140 L C 1.175 177.916 176.870 -0.216 0.000 1.089 140 L CA 1.490 56.185 54.840 -0.241 0.000 0.799 140 L CB -0.242 41.719 42.059 -0.162 0.000 0.900 140 L HN 0.581 nan 8.230 nan 0.000 0.442 141 E N -0.604 119.464 120.200 -0.221 0.000 2.070 141 E HA 0.136 4.487 4.350 0.000 0.000 0.261 141 E C -1.737 174.749 176.600 -0.190 0.000 0.926 141 E CA -1.779 54.522 56.400 -0.164 0.000 0.760 141 E CB 1.252 30.882 29.700 -0.118 0.000 1.133 141 E HN 0.039 nan 8.360 nan 0.000 0.420 142 P HA -0.216 nan 4.420 nan 0.000 0.225 142 P C 1.059 178.309 177.300 -0.083 0.000 1.141 142 P CA 1.109 64.111 63.100 -0.164 0.000 0.774 142 P CB 0.232 31.881 31.700 -0.085 0.000 0.760 143 S N -2.816 112.841 115.700 -0.071 0.000 2.421 143 S HA 0.006 4.476 4.470 0.000 0.000 0.224 143 S C 0.938 175.513 174.600 -0.042 0.000 1.035 143 S CA 0.389 58.565 58.200 -0.040 0.000 0.953 143 S CB -0.471 62.709 63.200 -0.034 0.000 0.810 143 S HN 0.007 nan 8.310 nan 0.000 0.497 144 D N 2.127 122.485 120.400 -0.071 0.000 2.494 144 D HA 0.283 4.924 4.640 0.000 0.000 0.217 144 D C -0.185 176.074 176.300 -0.068 0.000 1.153 144 D CA -0.024 53.941 54.000 -0.059 0.000 0.954 144 D CB 0.801 41.560 40.800 -0.069 0.000 1.034 144 D HN 0.371 nan 8.370 nan 0.000 0.518 145 L N 2.147 123.376 121.223 0.011 0.000 2.873 145 L HA 0.124 4.464 4.340 0.000 0.000 0.252 145 L C 1.629 178.669 176.870 0.282 0.000 1.266 145 L CA 0.329 55.250 54.840 0.135 0.000 1.111 145 L CB -0.252 41.908 42.059 0.167 0.000 1.440 145 L HN 0.077 nan 8.230 nan 0.000 0.427 146 R N -1.771 118.833 120.500 0.174 0.000 2.635 146 R HA 0.051 4.391 4.340 0.000 0.000 0.241 146 R C 1.266 177.689 176.300 0.205 0.000 0.941 146 R CA -0.018 56.219 56.100 0.228 0.000 1.014 146 R CB 0.441 30.789 30.300 0.080 0.000 1.517 146 R HN 0.067 nan 8.270 nan 0.000 0.594 147 S N 1.351 117.051 115.700 -0.001 0.000 3.870 147 S HA 0.022 4.493 4.470 0.000 0.000 0.198 147 S C -0.803 173.677 174.600 -0.199 0.000 1.336 147 S CA -0.228 57.918 58.200 -0.089 0.000 1.049 147 S CB -0.456 62.657 63.200 -0.145 0.000 1.412 147 S HN 0.187 nan 8.310 nan 0.000 0.448 148 W N 2.664 123.948 121.300 -0.028 0.000 2.433 148 W HA 0.309 4.970 4.660 0.000 0.000 0.331 148 W C 0.664 177.218 176.519 0.058 0.000 1.110 148 W CA -0.614 56.730 57.345 -0.003 0.000 1.450 148 W CB 0.237 29.655 29.460 -0.071 0.000 1.348 148 W HN 0.179 nan 8.180 nan 0.000 0.415 149 T N 3.749 118.414 114.554 0.184 0.000 2.918 149 T HA 0.387 4.737 4.350 0.000 0.000 0.283 149 T C -0.457 174.427 174.700 0.307 0.000 1.001 149 T CA -0.762 61.446 62.100 0.179 0.000 1.041 149 T CB 1.212 70.110 68.868 0.050 0.000 1.028 149 T HN 0.248 nan 8.240 nan 0.000 0.511 150 L N 1.865 123.207 121.223 0.199 0.000 2.255 150 L HA 0.283 4.623 4.340 0.000 0.000 0.289 150 L C 1.027 177.851 176.870 -0.078 0.000 1.046 150 L CA -0.191 54.648 54.840 -0.002 0.000 0.816 150 L CB 0.775 42.807 42.059 -0.046 0.000 1.197 150 L HN 0.735 nan 8.230 nan 0.000 0.427 151 T N 1.688 116.175 114.554 -0.112 0.000 2.978 151 T HA 0.031 4.381 4.350 0.000 0.000 0.262 151 T C 0.446 175.085 174.700 -0.102 0.000 1.063 151 T CA 0.734 62.790 62.100 -0.073 0.000 1.140 151 T CB 0.045 68.899 68.868 -0.024 0.000 0.886 151 T HN 0.562 nan 8.240 nan 0.000 0.470 152 S N -0.225 115.375 115.700 -0.167 0.000 2.578 152 S HA 0.439 4.909 4.470 0.000 0.000 0.272 152 S C -2.369 172.111 174.600 -0.200 0.000 1.145 152 S CA -0.830 57.278 58.200 -0.154 0.000 0.835 152 S CB 1.482 64.602 63.200 -0.133 0.000 1.104 152 S HN 0.236 nan 8.310 nan 0.000 0.458 153 E N 2.128 122.231 120.200 -0.161 0.000 2.278 153 E HA 0.503 4.853 4.350 0.000 0.000 0.272 153 E C -1.267 175.254 176.600 -0.133 0.000 0.890 153 E CA -0.691 55.614 56.400 -0.158 0.000 0.770 153 E CB 1.860 31.487 29.700 -0.120 0.000 1.212 153 E HN 0.487 nan 8.360 nan 0.000 0.415 154 M N 1.989 121.494 119.600 -0.158 0.000 2.393 154 M HA 0.376 4.856 4.480 0.000 0.000 0.299 154 M C -0.834 175.420 176.300 -0.076 0.000 1.103 154 M CA -0.788 54.446 55.300 -0.111 0.000 0.910 154 M CB 2.163 34.645 32.600 -0.197 0.000 1.659 154 M HN 0.237 nan 8.290 nan 0.000 0.445 155 K N 1.830 122.224 120.400 -0.011 0.000 2.250 155 K HA 0.338 4.659 4.320 0.000 0.000 0.285 155 K C 0.778 177.406 176.600 0.047 0.000 1.097 155 K CA -0.319 55.967 56.287 -0.001 0.000 0.913 155 K CB 1.165 33.668 32.500 0.006 0.000 1.179 155 K HN 0.405 nan 8.250 nan 0.000 0.462 156 V N 3.418 123.353 119.914 0.035 0.000 2.231 156 V HA -0.125 3.995 4.120 0.000 0.000 0.240 156 V C 1.087 177.224 176.094 0.071 0.000 1.039 156 V CA 0.967 63.325 62.300 0.097 0.000 0.998 156 V CB -0.160 31.708 31.823 0.075 0.000 0.639 156 V HN 0.639 nan 8.190 nan 0.000 0.451 157 L N 1.891 123.146 121.223 0.052 0.000 2.325 157 L HA 0.129 4.469 4.340 0.000 0.000 0.284 157 L C 1.845 178.731 176.870 0.026 0.000 1.089 157 L CA 0.199 55.068 54.840 0.048 0.000 0.836 157 L CB 1.198 43.300 42.059 0.071 0.000 1.184 157 L HN 0.495 nan 8.230 nan 0.000 0.444 158 S N 4.132 119.845 115.700 0.021 0.000 2.426 158 S HA -0.245 4.225 4.470 0.000 0.000 0.253 158 S C 0.716 175.321 174.600 0.009 0.000 1.104 158 S CA 1.288 59.496 58.200 0.014 0.000 1.158 158 S CB -0.488 62.717 63.200 0.008 0.000 1.043 158 S HN 0.509 nan 8.310 nan 0.000 0.443 159 I N 1.177 121.752 120.570 0.007 0.000 2.740 159 I HA 0.389 4.559 4.170 0.000 0.000 0.303 159 I C -2.719 173.402 176.117 0.007 0.000 1.044 159 I CA -2.836 58.465 61.300 0.003 0.000 1.064 159 I CB 2.441 40.441 38.000 -0.001 0.000 1.249 159 I HN -0.073 nan 8.210 nan 0.000 0.433 160 P HA 0.307 nan 4.420 nan 0.000 0.227 160 P C -2.414 174.891 177.300 0.008 0.000 1.801 160 P CA -1.202 61.907 63.100 0.015 0.000 0.971 160 P CB -0.518 31.185 31.700 0.005 0.000 1.653 161 P HA 0.332 nan 4.420 nan 0.000 0.268 161 P C -0.474 176.772 177.300 -0.089 0.000 1.208 161 P CA 0.307 63.377 63.100 -0.049 0.000 0.777 161 P CB 0.579 32.255 31.700 -0.040 0.000 0.875 162 A N 1.857 124.553 122.820 -0.207 0.000 2.590 162 A HA 0.216 4.537 4.320 0.000 0.000 0.309 162 A C 0.280 177.555 177.584 -0.515 0.000 1.039 162 A CA -0.541 51.294 52.037 -0.336 0.000 0.824 162 A CB 0.275 19.056 19.000 -0.364 0.000 1.247 162 A HN 0.488 nan 8.150 nan 0.000 0.394 163 N N 0.937 119.467 118.700 -0.283 0.000 2.463 163 N HA -0.053 4.687 4.740 0.000 0.000 0.181 163 N C -0.013 175.445 175.510 -0.088 0.000 1.078 163 N CA 0.869 53.821 53.050 -0.164 0.000 0.902 163 N CB -0.226 38.220 38.487 -0.069 0.000 0.970 163 N HN 0.750 nan 8.380 nan 0.000 0.451 164 H N -0.774 118.306 119.070 0.017 0.000 2.839 164 H HA -0.149 4.407 4.556 0.000 0.000 0.298 164 H C 0.481 175.817 175.328 0.014 0.000 1.224 164 H CA 0.729 56.791 56.048 0.023 0.000 1.144 164 H CB -1.490 28.275 29.762 0.006 0.000 1.372 164 H HN 0.326 nan 8.280 nan 0.000 0.408 165 L N -1.155 120.120 121.223 0.085 0.000 3.174 165 L HA 0.173 4.513 4.340 0.000 0.000 0.283 165 L C 0.864 177.763 176.870 0.050 0.000 1.187 165 L CA 0.472 55.349 54.840 0.062 0.000 1.018 165 L CB 0.709 42.790 42.059 0.037 0.000 1.433 165 L HN 0.040 nan 8.230 nan 0.000 0.593 166 Q N 0.811 120.628 119.800 0.028 0.000 3.576 166 Q HA 0.227 4.567 4.340 0.000 0.000 0.249 166 Q C -0.955 175.004 176.000 -0.068 0.000 0.771 166 Q CA -0.170 55.632 55.803 -0.003 0.000 0.897 166 Q CB 1.702 30.428 28.738 -0.020 0.000 1.551 166 Q HN 0.263 nan 8.270 nan 0.000 0.388 167 S N -0.757 114.896 115.700 -0.077 0.000 2.542 167 S HA 0.781 5.251 4.470 0.000 0.000 0.293 167 S C -0.909 173.384 174.600 -0.511 0.000 1.089 167 S CA -0.739 57.279 58.200 -0.305 0.000 0.961 167 S CB 2.878 65.973 63.200 -0.176 0.000 1.062 167 S HN 0.136 nan 8.310 nan 0.000 0.483 168 D N 0.137 119.951 120.400 -0.976 0.000 2.837 168 D HA 0.645 5.285 4.640 0.000 0.000 0.220 168 D C -1.797 173.730 176.300 -1.287 0.000 1.236 168 D CA -0.251 53.242 54.000 -0.844 0.000 0.838 168 D CB 1.827 42.425 40.800 -0.338 0.000 1.647 168 D HN 0.501 nan 8.370 nan 0.000 0.486 169 F N 0.381 120.189 119.950 -0.236 0.000 2.608 169 F HA 0.561 5.088 4.527 0.000 0.000 0.309 169 F C -0.367 175.423 175.800 -0.016 0.000 1.103 169 F CA -0.706 57.213 58.000 -0.135 0.000 0.954 169 F CB 1.717 40.620 39.000 -0.161 0.000 1.267 169 F HN 0.197 nan 8.300 nan 0.000 0.444 170 C N 2.718 122.103 119.300 0.142 0.000 2.994 170 C HA 0.830 5.290 4.460 0.000 0.000 0.305 170 C C -0.700 174.338 174.990 0.080 0.000 1.251 170 C CA -1.094 57.989 59.018 0.109 0.000 1.478 170 C CB 1.884 29.666 27.740 0.070 0.000 1.922 170 C HN 0.719 nan 8.230 nan 0.000 0.472 171 L N 1.479 122.751 121.223 0.081 0.000 2.333 171 L HA 0.858 5.198 4.340 0.000 0.000 0.263 171 L C -0.256 176.676 176.870 0.103 0.000 1.014 171 L CA -0.183 54.679 54.840 0.036 0.000 0.820 171 L CB 2.021 44.068 42.059 -0.020 0.000 1.352 171 L HN 0.719 nan 8.230 nan 0.000 0.421 172 S N 0.346 116.103 115.700 0.095 0.000 2.561 172 S HA 0.360 4.830 4.470 0.000 0.000 0.292 172 S C -1.731 173.022 174.600 0.256 0.000 1.107 172 S CA -0.646 57.704 58.200 0.250 0.000 0.969 172 S CB 0.534 63.931 63.200 0.328 0.000 1.150 172 S HN 0.433 nan 8.310 nan 0.000 0.451 173 W N 2.781 124.164 121.300 0.140 0.000 2.183 173 W HA 0.494 5.154 4.660 0.000 0.000 0.348 173 W C 0.899 177.265 176.519 -0.256 0.000 1.257 173 W CA -0.497 56.830 57.345 -0.030 0.000 1.324 173 W CB 0.445 29.891 29.460 -0.022 0.000 1.144 173 W HN 0.710 nan 8.180 nan 0.000 0.622 174 C N 5.152 124.150 119.300 -0.503 0.000 2.464 174 C HA 0.242 4.702 4.460 0.000 0.000 0.370 174 C C -0.867 173.872 174.990 -0.417 0.000 1.267 174 C CA -1.872 56.362 59.018 -1.308 0.000 1.781 174 C CB -0.316 26.395 27.740 -1.715 0.000 2.431 174 C HN 0.482 nan 8.230 nan 0.000 0.556 175 P HA -0.060 nan 4.420 nan 0.000 0.218 175 P C 0.733 177.969 177.300 -0.106 0.000 1.149 175 P CA 0.786 63.849 63.100 -0.061 0.000 0.817 175 P CB -0.085 31.620 31.700 0.009 0.000 0.785 176 S N -0.028 115.570 115.700 -0.169 0.000 2.810 176 S HA -0.158 4.312 4.470 0.000 0.000 0.329 176 S C 1.491 175.870 174.600 -0.369 0.000 1.231 176 S CA -0.062 58.021 58.200 -0.195 0.000 1.042 176 S CB -0.029 63.065 63.200 -0.177 0.000 0.756 176 S HN 0.076 nan 8.310 nan 0.000 0.504 177 R N 3.540 123.706 120.500 -0.556 0.000 2.127 177 R HA 0.113 4.453 4.340 0.000 0.000 0.217 177 R C 0.315 176.004 176.300 -1.018 0.000 1.074 177 R CA 1.034 56.447 56.100 -1.145 0.000 0.991 177 R CB -0.035 29.587 30.300 -1.130 0.000 0.895 177 R HN 0.718 nan 8.270 nan 0.000 0.450 178 F N 0.461 120.290 119.950 -0.203 0.000 2.925 178 F HA 0.382 4.909 4.527 0.000 0.000 0.302 178 F C -0.123 175.623 175.800 -0.090 0.000 1.189 178 F CA -0.449 57.517 58.000 -0.057 0.000 1.346 178 F CB 0.926 39.976 39.000 0.083 0.000 0.954 178 F HN -0.131 nan 8.300 nan 0.000 0.506 179 S N 1.316 116.979 115.700 -0.062 0.000 2.541 179 S HA 0.534 5.004 4.470 0.000 0.000 0.280 179 S C -2.797 171.797 174.600 -0.010 0.000 1.112 179 S CA -1.612 56.527 58.200 -0.102 0.000 0.925 179 S CB 1.411 64.482 63.200 -0.215 0.000 1.067 179 S HN -0.034 nan 8.310 nan 0.000 0.479 180 P HA 0.045 nan 4.420 nan 0.000 0.265 180 P C -0.342 176.989 177.300 0.051 0.000 1.193 180 P CA -0.001 63.137 63.100 0.063 0.000 0.765 180 P CB 0.175 31.922 31.700 0.078 0.000 0.823 181 E N 3.926 124.171 120.200 0.075 0.000 2.765 181 E HA -0.078 4.272 4.350 0.000 0.000 0.256 181 E C -0.277 176.375 176.600 0.086 0.000 0.935 181 E CA 0.501 56.951 56.400 0.084 0.000 0.954 181 E CB 0.127 29.878 29.700 0.086 0.000 0.908 181 E HN 0.440 nan 8.360 nan 0.000 0.500 182 K N 2.628 123.063 120.400 0.059 0.000 2.625 182 K HA 0.489 4.809 4.320 0.000 0.000 0.284 182 K C -1.628 174.909 176.600 -0.106 0.000 0.984 182 K CA -0.983 55.313 56.287 0.014 0.000 0.865 182 K CB 0.732 33.250 32.500 0.029 0.000 1.468 182 K HN 0.312 nan 8.250 nan 0.000 0.407 183 L N -2.206 118.993 121.223 -0.040 0.000 2.465 183 L HA 0.899 5.239 4.340 0.000 0.000 0.257 183 L C -1.278 175.727 176.870 0.224 0.000 0.988 183 L CA -0.786 54.008 54.840 -0.076 0.000 0.827 183 L CB 1.686 43.369 42.059 -0.627 0.000 1.397 183 L HN 0.889 nan 8.230 nan 0.000 0.410 184 A N 1.492 124.519 122.820 0.345 0.000 2.303 184 A HA 0.941 5.261 4.320 0.000 0.000 0.317 184 A C -0.756 176.890 177.584 0.104 0.000 1.149 184 A CA -0.604 51.592 52.037 0.266 0.000 0.822 184 A CB 1.425 20.575 19.000 0.251 0.000 1.131 184 A HN 0.932 nan 8.150 nan 0.000 0.493 185 V N 1.487 121.451 119.914 0.084 0.000 2.733 185 V HA 0.574 4.694 4.120 0.000 0.000 0.306 185 V C -0.105 175.999 176.094 0.016 0.000 1.084 185 V CA -0.340 61.991 62.300 0.051 0.000 0.905 185 V CB 1.983 33.856 31.823 0.085 0.000 1.010 185 V HN 1.168 nan 8.190 nan 0.000 0.424 186 S N 2.854 118.554 115.700 -0.000 0.000 2.472 186 S HA 0.920 5.391 4.470 0.000 0.000 0.303 186 S C -0.380 174.214 174.600 -0.010 0.000 1.099 186 S CA -0.172 57.986 58.200 -0.070 0.000 1.077 186 S CB 2.024 65.142 63.200 -0.136 0.000 1.031 186 S HN 1.682 nan 8.310 nan 0.000 0.487 187 A N 3.726 126.513 122.820 -0.056 0.000 2.745 187 A HA 0.683 5.003 4.320 0.000 0.000 0.301 187 A C 0.328 177.789 177.584 -0.206 0.000 1.188 187 A CA -0.694 51.323 52.037 -0.032 0.000 0.746 187 A CB -0.692 18.435 19.000 0.211 0.000 1.207 187 A HN 1.370 nan 8.150 nan 0.000 0.432 188 L N -0.284 120.701 121.223 -0.397 0.000 6.264 188 L HA -0.351 3.989 4.340 0.000 0.000 0.053 188 L C 1.892 178.633 176.870 -0.216 0.000 2.641 188 L CA 1.652 56.305 54.840 -0.311 0.000 1.442 188 L CB -1.011 40.911 42.059 -0.229 0.000 2.969 188 L HN 0.669 nan 8.230 nan 0.000 1.079 189 E N -0.028 120.082 120.200 -0.151 0.000 2.190 189 E HA 0.002 4.352 4.350 0.000 0.000 0.191 189 E C 0.417 176.941 176.600 -0.126 0.000 0.978 189 E CA 0.276 56.612 56.400 -0.107 0.000 0.839 189 E CB 0.093 29.758 29.700 -0.060 0.000 0.787 189 E HN 0.317 nan 8.360 nan 0.000 0.473 190 Q N 0.186 119.910 119.800 -0.127 0.000 2.382 190 Q HA 0.453 4.793 4.340 0.000 0.000 0.229 190 Q C -0.513 175.362 176.000 -0.207 0.000 1.006 190 Q CA -0.014 55.712 55.803 -0.128 0.000 0.916 190 Q CB 1.622 30.316 28.738 -0.073 0.000 1.235 190 Q HN 0.055 nan 8.270 nan 0.000 0.512 191 A N 2.193 124.886 122.820 -0.211 0.000 2.466 191 A HA 0.586 4.906 4.320 0.000 0.000 0.284 191 A C -0.791 176.687 177.584 -0.176 0.000 1.049 191 A CA -0.651 51.237 52.037 -0.248 0.000 0.760 191 A CB 0.606 19.333 19.000 -0.454 0.000 1.274 191 A HN 0.673 nan 8.150 nan 0.000 0.412 192 I N -0.240 120.272 120.570 -0.097 0.000 2.828 192 I HA 0.814 4.984 4.170 0.000 0.000 0.302 192 I C -1.306 174.789 176.117 -0.037 0.000 1.101 192 I CA -1.351 59.888 61.300 -0.100 0.000 1.031 192 I CB 2.065 39.989 38.000 -0.125 0.000 1.231 192 I HN 0.461 nan 8.210 nan 0.000 0.427 193 I N 4.116 124.634 120.570 -0.087 0.000 2.412 193 I HA 0.403 4.573 4.170 0.000 0.000 0.296 193 I C -1.178 174.902 176.117 -0.063 0.000 0.987 193 I CA -0.607 60.719 61.300 0.043 0.000 1.180 193 I CB 1.605 39.650 38.000 0.075 0.000 1.340 193 I HN 0.506 nan 8.210 nan 0.000 0.455 194 Y N 4.073 124.404 120.300 0.053 0.000 2.446 194 Y HA 0.535 5.085 4.550 0.000 0.000 0.338 194 Y C -0.007 175.920 175.900 0.045 0.000 1.055 194 Y CA -0.505 57.607 58.100 0.020 0.000 1.101 194 Y CB 1.776 40.204 38.460 -0.054 0.000 1.221 194 Y HN 0.456 nan 8.280 nan 0.000 0.460 195 Q N 1.824 121.741 119.800 0.196 0.000 2.359 195 Q HA 0.491 4.831 4.340 0.000 0.000 0.274 195 Q C -1.274 174.816 176.000 0.149 0.000 1.074 195 Q CA -1.336 54.562 55.803 0.158 0.000 0.810 195 Q CB 1.888 30.713 28.738 0.145 0.000 1.342 195 Q HN 0.642 nan 8.270 nan 0.000 0.427 196 R N 0.994 121.567 120.500 0.122 0.000 2.442 196 R HA 0.408 4.748 4.340 0.000 0.000 0.291 196 R C -0.049 176.344 176.300 0.154 0.000 1.069 196 R CA 0.675 56.834 56.100 0.099 0.000 1.022 196 R CB 0.712 31.063 30.300 0.084 0.000 0.976 196 R HN 0.697 nan 8.270 nan 0.000 0.443 197 G N 1.846 110.771 108.800 0.207 0.000 2.537 197 G HA2 0.150 4.110 3.960 0.000 0.000 0.297 197 G HA3 0.150 4.110 3.960 0.000 0.000 0.297 197 G C -0.149 174.850 174.900 0.164 0.000 1.310 197 G CA -0.583 44.687 45.100 0.284 0.000 1.027 197 G HN 0.652 nan 8.290 nan 0.000 0.505 198 K N -0.118 120.360 120.400 0.130 0.000 2.283 198 K HA -0.056 4.264 4.320 0.000 0.000 0.202 198 K C 1.314 177.966 176.600 0.087 0.000 1.048 198 K CA 1.247 57.587 56.287 0.088 0.000 0.948 198 K CB 0.147 32.686 32.500 0.064 0.000 0.742 198 K HN 0.640 nan 8.250 nan 0.000 0.458 199 D N -0.106 120.368 120.400 0.123 0.000 2.319 199 D HA -0.003 4.637 4.640 0.000 0.000 0.230 199 D C 0.938 177.286 176.300 0.080 0.000 1.094 199 D CA 0.543 54.607 54.000 0.107 0.000 0.856 199 D CB 0.021 40.907 40.800 0.143 0.000 0.915 199 D HN 0.224 nan 8.370 nan 0.000 0.517 200 G N 0.855 109.697 108.800 0.069 0.000 2.187 200 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 200 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 200 G C 0.049 174.943 174.900 -0.009 0.000 1.000 200 G CA 0.516 45.634 45.100 0.031 0.000 0.718 200 G HN 0.471 nan 8.290 nan 0.000 0.519 201 K N -0.683 119.689 120.400 -0.046 0.000 2.267 201 K HA 0.703 5.023 4.320 0.000 0.000 0.246 201 K C 0.434 176.785 176.600 -0.415 0.000 0.954 201 K CA -1.051 55.119 56.287 -0.195 0.000 0.824 201 K CB 1.724 34.109 32.500 -0.191 0.000 1.167 201 K HN 0.096 nan 8.250 nan 0.000 0.431 202 L N 3.230 124.257 121.223 -0.327 0.000 2.349 202 L HA 0.301 4.641 4.340 0.000 0.000 0.275 202 L C 0.017 176.691 176.870 -0.326 0.000 1.115 202 L CA -0.347 54.370 54.840 -0.204 0.000 0.820 202 L CB 0.236 42.270 42.059 -0.042 0.000 1.135 202 L HN 0.468 nan 8.230 nan 0.000 0.445 203 H N 1.595 120.772 119.070 0.178 0.000 2.821 203 H HA 0.329 4.885 4.556 0.000 0.000 0.373 203 H C -0.794 174.498 175.328 -0.060 0.000 1.165 203 H CA -0.752 55.343 56.048 0.078 0.000 1.154 203 H CB 2.404 32.187 29.762 0.035 0.000 1.765 203 H HN 0.195 nan 8.280 nan 0.000 0.549 204 V N 1.873 121.720 119.914 -0.112 0.000 2.427 204 V HA 0.137 4.258 4.120 0.000 0.000 0.268 204 V C 1.117 177.120 176.094 -0.153 0.000 1.046 204 V CA 0.225 62.286 62.300 -0.398 0.000 0.970 204 V CB 0.633 32.201 31.823 -0.424 0.000 1.001 204 V HN 0.969 nan 8.190 nan 0.000 0.476 205 A N 4.133 126.882 122.820 -0.117 0.000 2.267 205 A HA 0.802 5.122 4.320 0.000 0.000 0.213 205 A C 0.843 178.406 177.584 -0.034 0.000 1.192 205 A CA 0.728 52.749 52.037 -0.027 0.000 0.851 205 A CB 0.171 19.195 19.000 0.041 0.000 0.881 205 A HN 1.379 nan 8.150 nan 0.000 0.494 206 A N -1.009 121.763 122.820 -0.079 0.000 2.441 206 A HA 0.591 4.911 4.320 0.000 0.000 0.295 206 A C -1.463 176.059 177.584 -0.104 0.000 0.992 206 A CA -0.769 51.228 52.037 -0.067 0.000 0.603 206 A CB 0.437 19.419 19.000 -0.031 0.000 1.385 206 A HN 0.090 nan 8.150 nan 0.000 0.470 207 K N 0.057 120.402 120.400 -0.091 0.000 2.469 207 K HA 0.644 4.964 4.320 0.000 0.000 0.254 207 K C -1.351 175.167 176.600 -0.136 0.000 0.939 207 K CA -0.625 55.593 56.287 -0.116 0.000 0.812 207 K CB 2.175 34.626 32.500 -0.083 0.000 1.301 207 K HN 0.509 nan 8.250 nan 0.000 0.433 208 L N 4.315 125.391 121.223 -0.244 0.000 2.407 208 L HA 0.281 4.621 4.340 0.000 0.000 0.261 208 L C -1.980 174.839 176.870 -0.084 0.000 1.108 208 L CA -1.819 52.751 54.840 -0.449 0.000 0.995 208 L CB 0.053 41.448 42.059 -1.106 0.000 1.349 208 L HN 0.286 nan 8.230 nan 0.000 0.423 209 P HA 0.121 nan 4.420 nan 0.000 0.270 209 P C 0.781 178.196 177.300 0.192 0.000 1.223 209 P CA 0.595 63.782 63.100 0.145 0.000 0.785 209 P CB 1.603 33.355 31.700 0.087 0.000 0.923 210 G N 0.405 109.262 108.800 0.094 0.000 2.316 210 G HA2 -0.150 3.810 3.960 0.000 0.000 0.203 210 G HA3 -0.150 3.810 3.960 0.000 0.000 0.203 210 G C -0.216 174.626 174.900 -0.097 0.000 0.999 210 G CA -0.358 44.728 45.100 -0.024 0.000 0.649 210 G HN 0.674 nan 8.290 nan 0.000 0.489 211 H N 1.375 120.456 119.070 0.020 0.000 2.975 211 H HA 0.497 5.054 4.556 0.000 0.000 0.303 211 H C 0.857 176.162 175.328 -0.039 0.000 1.023 211 H CA 0.711 56.748 56.048 -0.018 0.000 1.473 211 H CB 0.854 30.591 29.762 -0.041 0.000 1.498 211 H HN 0.222 nan 8.280 nan 0.000 0.549 212 K N 2.210 122.627 120.400 0.030 0.000 2.814 212 K HA 0.276 4.596 4.320 0.000 0.000 0.213 212 K C -0.141 176.449 176.600 -0.017 0.000 1.113 212 K CA -0.134 56.151 56.287 -0.003 0.000 1.145 212 K CB 0.661 33.145 32.500 -0.027 0.000 0.948 212 K HN 0.494 nan 8.250 nan 0.000 0.464 213 S N -0.411 115.282 115.700 -0.011 0.000 2.721 213 S HA 0.283 4.753 4.470 0.000 0.000 0.283 213 S C -1.685 172.870 174.600 -0.074 0.000 1.220 213 S CA -0.779 57.392 58.200 -0.049 0.000 1.138 213 S CB 0.093 63.254 63.200 -0.065 0.000 1.284 213 S HN 0.138 nan 8.310 nan 0.000 0.459 214 L N 2.341 123.494 121.223 -0.116 0.000 2.331 214 L HA 0.477 4.817 4.340 0.000 0.000 0.278 214 L C -0.400 176.365 176.870 -0.176 0.000 1.106 214 L CA -0.225 54.518 54.840 -0.162 0.000 0.824 214 L CB 0.579 42.532 42.059 -0.177 0.000 1.142 214 L HN 0.493 nan 8.230 nan 0.000 0.443 215 I N 4.771 125.225 120.570 -0.194 0.000 2.308 215 I HA 0.089 4.259 4.170 0.000 0.000 0.293 215 I C 1.059 177.076 176.117 -0.167 0.000 1.078 215 I CA -0.371 60.818 61.300 -0.185 0.000 1.292 215 I CB 0.733 38.575 38.000 -0.265 0.000 1.423 215 I HN 0.651 nan 8.210 nan 0.000 0.493 216 R N 2.876 123.273 120.500 -0.172 0.000 2.153 216 R HA 0.134 4.474 4.340 0.000 0.000 0.218 216 R C 0.587 176.891 176.300 0.007 0.000 1.072 216 R CA 0.353 56.387 56.100 -0.110 0.000 0.990 216 R CB -0.130 30.003 30.300 -0.279 0.000 0.889 216 R HN 0.584 nan 8.270 nan 0.000 0.452 217 S N -0.389 115.301 115.700 -0.016 0.000 2.547 217 S HA 0.668 5.138 4.470 0.000 0.000 0.270 217 S C -1.443 173.170 174.600 0.021 0.000 1.150 217 S CA -0.860 57.361 58.200 0.035 0.000 0.850 217 S CB 1.126 64.365 63.200 0.065 0.000 1.118 217 S HN 0.208 nan 8.310 nan 0.000 0.461 218 I N 0.478 121.084 120.570 0.060 0.000 2.787 218 I HA 0.848 5.018 4.170 0.000 0.000 0.294 218 I C -1.173 175.041 176.117 0.162 0.000 1.365 218 I CA -0.536 60.810 61.300 0.076 0.000 1.029 218 I CB 2.083 40.099 38.000 0.028 0.000 1.313 218 I HN 0.692 nan 8.210 nan 0.000 0.431 219 S N 3.929 119.772 115.700 0.239 0.000 2.543 219 S HA 0.444 4.914 4.470 0.000 0.000 0.271 219 S C -1.460 173.460 174.600 0.533 0.000 1.148 219 S CA -0.613 57.822 58.200 0.391 0.000 0.914 219 S CB 1.687 65.140 63.200 0.423 0.000 1.096 219 S HN 0.860 nan 8.310 nan 0.000 0.471 220 W N 3.067 124.530 121.300 0.272 0.000 2.272 220 W HA 0.632 5.292 4.660 0.000 0.000 0.318 220 W C 0.144 176.633 176.519 -0.050 0.000 1.255 220 W CA -0.291 57.138 57.345 0.139 0.000 1.200 220 W CB 1.394 30.921 29.460 0.112 0.000 1.170 220 W HN 1.021 nan 8.180 nan 0.000 0.549 221 A N 7.206 129.922 122.820 -0.174 0.000 2.303 221 A HA 0.588 4.909 4.320 0.000 0.000 0.317 221 A C -2.415 175.027 177.584 -0.236 0.000 1.149 221 A CA -1.579 49.957 52.037 -0.835 0.000 0.822 221 A CB 0.503 18.168 19.000 -2.226 0.000 1.131 221 A HN 0.344 nan 8.150 nan 0.000 0.493 222 P HA 0.087 nan 4.420 nan 0.000 0.266 222 P C 0.123 177.359 177.300 -0.107 0.000 1.215 222 P CA 0.306 63.366 63.100 -0.067 0.000 0.763 222 P CB 0.719 32.408 31.700 -0.019 0.000 0.806 223 S N 3.272 118.930 115.700 -0.071 0.000 2.704 223 S HA 0.248 4.718 4.470 0.000 0.000 0.241 223 S C 0.449 175.013 174.600 -0.059 0.000 1.264 223 S CA -0.613 57.521 58.200 -0.110 0.000 1.236 223 S CB -1.015 62.112 63.200 -0.122 0.000 0.928 223 S HN 0.289 nan 8.310 nan 0.000 0.492 224 I N 2.243 122.799 120.570 -0.023 0.000 2.587 224 I HA 0.300 4.471 4.170 0.000 0.000 0.284 224 I C 1.557 177.680 176.117 0.011 0.000 1.134 224 I CA 0.942 62.256 61.300 0.024 0.000 1.410 224 I CB 0.026 38.047 38.000 0.035 0.000 1.392 224 I HN 0.665 nan 8.210 nan 0.000 0.545 225 G N 5.701 114.522 108.800 0.034 0.000 2.454 225 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 225 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 225 G C 0.504 175.421 174.900 0.028 0.000 1.138 225 G CA -0.282 44.836 45.100 0.030 0.000 0.667 225 G HN 0.558 nan 8.290 nan 0.000 0.512 226 R N -0.530 119.934 120.500 -0.060 0.000 2.583 226 R HA 0.534 4.874 4.340 0.000 0.000 0.268 226 R C 0.882 177.178 176.300 -0.007 0.000 1.101 226 R CA -0.090 55.905 56.100 -0.175 0.000 1.180 226 R CB 0.667 30.545 30.300 -0.704 0.000 1.128 226 R HN 0.413 nan 8.270 nan 0.000 0.568 227 W N 1.339 122.539 121.300 -0.166 0.000 2.777 227 W HA 0.040 4.701 4.660 0.000 0.000 0.260 227 W C -0.131 176.414 176.519 0.044 0.000 1.194 227 W CA 0.050 57.390 57.345 -0.009 0.000 1.447 227 W CB 0.439 29.944 29.460 0.076 0.000 1.009 227 W HN 0.541 nan 8.180 nan 0.000 0.613 228 Y N 1.725 122.088 120.300 0.105 0.000 2.258 228 Y HA 0.376 4.926 4.550 0.000 0.000 0.345 228 Y C 0.173 176.080 175.900 0.011 0.000 1.303 228 Y CA -0.142 57.976 58.100 0.031 0.000 1.537 228 Y CB -0.400 38.112 38.460 0.087 0.000 1.383 228 Y HN -0.172 nan 8.280 nan 0.000 0.606 229 Q N 0.930 120.866 119.800 0.226 0.000 2.348 229 Q HA 0.618 4.958 4.340 0.000 0.000 0.271 229 Q C -1.349 174.724 176.000 0.123 0.000 1.067 229 Q CA -0.779 55.127 55.803 0.171 0.000 0.839 229 Q CB 2.730 31.670 28.738 0.336 0.000 1.354 229 Q HN 0.810 nan 8.270 nan 0.000 0.447 230 L N 3.089 124.285 121.223 -0.045 0.000 2.409 230 L HA 0.612 4.952 4.340 0.000 0.000 0.272 230 L C -0.376 176.360 176.870 -0.224 0.000 0.980 230 L CA -0.794 54.017 54.840 -0.047 0.000 0.826 230 L CB 1.732 43.829 42.059 0.063 0.000 1.268 230 L HN 0.570 nan 8.230 nan 0.000 0.407 231 I N 0.358 120.832 120.570 -0.159 0.000 2.498 231 I HA 0.918 5.089 4.170 0.000 0.000 0.290 231 I C -0.583 175.649 176.117 0.192 0.000 1.032 231 I CA -0.600 60.641 61.300 -0.099 0.000 1.073 231 I CB 2.127 39.821 38.000 -0.510 0.000 1.251 231 I HN 0.584 nan 8.210 nan 0.000 0.426 232 A N 4.074 127.077 122.820 0.305 0.000 2.320 232 A HA 0.908 5.228 4.320 0.000 0.000 0.334 232 A C -0.110 177.535 177.584 0.101 0.000 1.147 232 A CA -0.446 51.683 52.037 0.153 0.000 0.820 232 A CB 1.471 20.418 19.000 -0.088 0.000 1.218 232 A HN 0.905 nan 8.150 nan 0.000 0.482 233 T N -1.271 113.346 114.554 0.105 0.000 2.916 233 T HA 0.664 5.014 4.350 0.000 0.000 0.298 233 T C -0.183 174.544 174.700 0.046 0.000 1.031 233 T CA -0.001 62.159 62.100 0.100 0.000 0.993 233 T CB 1.565 70.580 68.868 0.244 0.000 1.045 233 T HN 1.396 nan 8.240 nan 0.000 0.454 234 G N 1.174 109.970 108.800 -0.007 0.000 2.468 234 G HA2 0.517 4.477 3.960 0.000 0.000 0.320 234 G HA3 0.517 4.477 3.960 0.000 0.000 0.320 234 G C -0.038 174.813 174.900 -0.081 0.000 1.137 234 G CA -0.570 44.494 45.100 -0.060 0.000 0.984 234 G HN 1.039 nan 8.290 nan 0.000 0.462 235 C N 2.626 121.894 119.300 -0.053 0.000 2.347 235 C HA 0.480 4.941 4.460 0.000 0.000 0.366 235 C C 2.091 176.969 174.990 -0.186 0.000 1.241 235 C CA -0.592 58.387 59.018 -0.065 0.000 2.360 235 C CB 1.480 29.254 27.740 0.056 0.000 2.290 235 C HN 0.883 nan 8.230 nan 0.000 0.587 236 K N 0.567 120.842 120.400 -0.208 0.000 2.296 236 K HA -0.075 4.245 4.320 0.000 0.000 0.200 236 K C 1.001 177.503 176.600 -0.163 0.000 1.048 236 K CA 1.816 57.943 56.287 -0.266 0.000 0.966 236 K CB -0.157 32.195 32.500 -0.247 0.000 0.754 236 K HN 0.850 nan 8.250 nan 0.000 0.466 237 D N -0.412 119.924 120.400 -0.108 0.000 2.371 237 D HA 0.002 4.643 4.640 0.000 0.000 0.234 237 D C 0.889 177.149 176.300 -0.067 0.000 1.049 237 D CA 0.779 54.734 54.000 -0.075 0.000 0.907 237 D CB -0.153 40.611 40.800 -0.060 0.000 0.891 237 D HN 0.336 nan 8.370 nan 0.000 0.531 238 G N -0.067 108.682 108.800 -0.084 0.000 2.147 238 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 238 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 238 G C -0.022 174.866 174.900 -0.019 0.000 1.005 238 G CA -0.172 44.901 45.100 -0.046 0.000 0.713 238 G HN 0.490 nan 8.290 nan 0.000 0.515 239 R N -0.749 119.719 120.500 -0.053 0.000 2.621 239 R HA 0.642 4.983 4.340 0.000 0.000 0.292 239 R C 0.156 176.405 176.300 -0.085 0.000 0.969 239 R CA -0.930 55.130 56.100 -0.066 0.000 0.887 239 R CB 1.602 31.835 30.300 -0.111 0.000 1.180 239 R HN 0.233 nan 8.270 nan 0.000 0.450 240 I N 2.808 123.315 120.570 -0.106 0.000 2.472 240 I HA 0.367 4.537 4.170 0.000 0.000 0.290 240 I C 0.103 176.088 176.117 -0.220 0.000 1.016 240 I CA -0.432 60.768 61.300 -0.167 0.000 1.348 240 I CB 1.104 38.930 38.000 -0.291 0.000 1.417 240 I HN 0.366 nan 8.210 nan 0.000 0.521 241 R N 5.970 126.371 120.500 -0.165 0.000 2.686 241 R HA 0.714 5.054 4.340 0.000 0.000 0.283 241 R C -1.335 174.866 176.300 -0.165 0.000 0.978 241 R CA -0.585 55.378 56.100 -0.228 0.000 0.897 241 R CB 2.434 32.665 30.300 -0.114 0.000 1.192 241 R HN 0.504 nan 8.270 nan 0.000 0.457 242 I N 3.124 123.474 120.570 -0.367 0.000 2.447 242 I HA 0.386 4.557 4.170 0.000 0.000 0.287 242 I C -1.090 174.860 176.117 -0.278 0.000 1.023 242 I CA -0.605 60.571 61.300 -0.208 0.000 1.083 242 I CB 1.204 38.968 38.000 -0.393 0.000 1.245 242 I HN 0.348 nan 8.210 nan 0.000 0.434 243 F N 4.875 124.777 119.950 -0.080 0.000 2.443 243 F HA 0.460 4.987 4.527 0.000 0.000 0.335 243 F C 0.372 176.143 175.800 -0.049 0.000 1.104 243 F CA -0.886 57.070 58.000 -0.073 0.000 1.013 243 F CB 1.432 40.376 39.000 -0.092 0.000 1.136 243 F HN 0.295 nan 8.300 nan 0.000 0.470 244 K N 4.418 124.883 120.400 0.109 0.000 2.234 244 K HA 0.634 4.954 4.320 0.000 0.000 0.277 244 K C -1.249 175.405 176.600 0.091 0.000 1.038 244 K CA -0.276 56.067 56.287 0.093 0.000 0.888 244 K CB 0.580 33.068 32.500 -0.021 0.000 1.091 244 K HN 0.691 nan 8.250 nan 0.000 0.467 245 I N 3.842 124.475 120.570 0.105 0.000 2.382 245 I HA 0.205 4.375 4.170 0.000 0.000 0.286 245 I C -0.489 175.708 176.117 0.134 0.000 1.002 245 I CA -0.599 60.753 61.300 0.086 0.000 1.135 245 I CB 2.119 40.133 38.000 0.023 0.000 1.288 245 I HN 0.551 nan 8.210 nan 0.000 0.448 246 T N 4.974 119.599 114.554 0.118 0.000 2.885 246 T HA 0.399 4.749 4.350 0.000 0.000 0.285 246 T C -0.571 174.205 174.700 0.127 0.000 1.019 246 T CA -0.760 61.426 62.100 0.144 0.000 1.010 246 T CB 1.521 70.473 68.868 0.141 0.000 1.022 246 T HN 0.644 nan 8.240 nan 0.000 0.466 247 E N 2.016 122.302 120.200 0.144 0.000 2.182 247 E HA 0.582 4.933 4.350 0.000 0.000 0.258 247 E C -0.759 175.947 176.600 0.176 0.000 0.879 247 E CA -0.962 55.521 56.400 0.138 0.000 0.754 247 E CB 1.826 31.600 29.700 0.123 0.000 1.162 247 E HN 0.388 nan 8.360 nan 0.000 0.419 291 N N 1.542 120.279 118.700 0.062 0.000 2.454 291 N HA 0.253 4.993 4.740 0.000 0.000 0.254 291 N C -0.799 174.751 175.510 0.066 0.000 1.228 291 N CA 0.420 53.502 53.050 0.054 0.000 0.900 291 N CB 0.214 38.724 38.487 0.038 0.000 1.089 291 N HN 0.482 nan 8.380 nan 0.000 0.449 292 L N 1.879 123.138 121.223 0.060 0.000 2.317 292 L HA 0.380 4.720 4.340 0.000 0.000 0.281 292 L C 0.656 177.558 176.870 0.054 0.000 1.024 292 L CA -0.620 54.260 54.840 0.067 0.000 0.810 292 L CB 1.542 43.644 42.059 0.072 0.000 1.240 292 L HN 0.290 nan 8.230 nan 0.000 0.427 293 Q N 1.306 121.143 119.800 0.062 0.000 2.205 293 Q HA 0.660 5.000 4.340 0.000 0.000 0.249 293 Q C -1.323 174.709 176.000 0.053 0.000 0.948 293 Q CA -0.692 55.141 55.803 0.051 0.000 0.895 293 Q CB 2.790 31.560 28.738 0.053 0.000 1.249 293 Q HN 0.399 nan 8.270 nan 0.000 0.458 294 V N 2.103 122.048 119.914 0.051 0.000 2.532 294 V HA 0.291 4.411 4.120 0.000 0.000 0.294 294 V C -0.819 175.320 176.094 0.075 0.000 1.036 294 V CA -0.668 61.679 62.300 0.078 0.000 0.876 294 V CB 1.768 33.644 31.823 0.089 0.000 1.012 294 V HN 0.731 nan 8.190 nan 0.000 0.432 295 E N 2.762 122.999 120.200 0.061 0.000 2.212 295 E HA 0.602 4.952 4.350 0.000 0.000 0.270 295 E C -1.321 175.243 176.600 -0.059 0.000 0.956 295 E CA -1.046 55.352 56.400 -0.004 0.000 0.825 295 E CB 2.888 32.566 29.700 -0.036 0.000 1.167 295 E HN 0.474 nan 8.360 nan 0.000 0.400 296 L N 3.628 124.745 121.223 -0.177 0.000 2.287 296 L HA 0.262 4.602 4.340 0.000 0.000 0.287 296 L C -0.242 176.455 176.870 -0.288 0.000 1.022 296 L CA 0.201 54.780 54.840 -0.435 0.000 0.814 296 L CB 0.703 42.481 42.059 -0.467 0.000 1.217 296 L HN 0.683 nan 8.230 nan 0.000 0.420 297 L N 2.068 123.125 121.223 -0.276 0.000 2.189 297 L HA 0.291 4.631 4.340 0.000 0.000 0.199 297 L C 0.453 177.249 176.870 -0.124 0.000 1.074 297 L CA 0.386 55.157 54.840 -0.115 0.000 0.783 297 L CB -0.049 42.027 42.059 0.028 0.000 0.955 297 L HN 0.666 nan 8.230 nan 0.000 0.460 298 S N -1.373 114.195 115.700 -0.221 0.000 2.627 298 S HA 0.519 4.989 4.470 0.000 0.000 0.283 298 S C -1.038 173.278 174.600 -0.473 0.000 1.127 298 S CA -0.766 57.267 58.200 -0.279 0.000 0.863 298 S CB 2.723 65.896 63.200 -0.046 0.000 1.121 298 S HN 0.067 nan 8.310 nan 0.000 0.479 299 E N 0.834 120.627 120.200 -0.679 0.000 2.308 299 E HA 0.437 4.787 4.350 0.000 0.000 0.275 299 E C -1.704 174.370 176.600 -0.875 0.000 0.890 299 E CA -0.715 55.333 56.400 -0.586 0.000 0.754 299 E CB 1.565 31.031 29.700 -0.389 0.000 1.207 299 E HN 0.570 nan 8.360 nan 0.000 0.426 300 H N 1.946 120.881 119.070 -0.226 0.000 2.966 300 H HA 0.121 4.677 4.556 0.000 0.000 0.347 300 H C -0.766 174.522 175.328 -0.067 0.000 1.048 300 H CA -0.510 55.445 56.048 -0.155 0.000 1.295 300 H CB 1.647 31.195 29.762 -0.357 0.000 1.744 300 H HN 0.645 nan 8.280 nan 0.000 0.513 301 D N 1.048 121.506 120.400 0.098 0.000 2.431 301 D HA -0.019 4.621 4.640 0.000 0.000 0.213 301 D C 0.159 176.525 176.300 0.110 0.000 1.130 301 D CA -0.137 53.911 54.000 0.080 0.000 0.834 301 D CB 0.320 41.139 40.800 0.032 0.000 0.985 301 D HN 0.317 nan 8.370 nan 0.000 0.504 302 D N 1.030 121.511 120.400 0.135 0.000 2.311 302 D HA -0.217 4.423 4.640 0.000 0.000 0.204 302 D C 1.566 177.852 176.300 -0.023 0.000 1.000 302 D CA 1.192 55.226 54.000 0.057 0.000 0.910 302 D CB -0.168 40.676 40.800 0.073 0.000 0.900 302 D HN 0.428 nan 8.370 nan 0.000 0.463 303 H N 0.087 119.228 119.070 0.118 0.000 2.502 303 H HA 0.067 4.623 4.556 0.000 0.000 0.283 303 H C 0.314 175.675 175.328 0.056 0.000 1.015 303 H CA 0.636 56.736 56.048 0.086 0.000 1.298 303 H CB 0.058 29.869 29.762 0.082 0.000 1.411 303 H HN 0.088 nan 8.280 nan 0.000 0.556 304 N N 1.048 119.834 118.700 0.143 0.000 2.629 304 N HA -0.155 4.585 4.740 0.000 0.000 0.278 304 N C 0.516 176.076 175.510 0.082 0.000 1.102 304 N CA 1.395 54.496 53.050 0.085 0.000 0.759 304 N CB -1.005 37.521 38.487 0.065 0.000 0.911 304 N HN 0.737 nan 8.380 nan 0.000 0.553 305 G N -0.178 108.658 108.800 0.061 0.000 2.369 305 G HA2 0.086 4.046 3.960 0.000 0.000 0.293 305 G HA3 0.086 4.046 3.960 0.000 0.000 0.293 305 G C -1.411 173.473 174.900 -0.025 0.000 1.301 305 G CA -0.945 44.174 45.100 0.033 0.000 0.913 305 G HN 0.223 nan 8.290 nan 0.000 0.540 306 E N -0.716 119.422 120.200 -0.103 0.000 2.392 306 E HA 0.380 4.731 4.350 0.000 0.000 0.264 306 E C -0.091 176.291 176.600 -0.363 0.000 1.024 306 E CA -0.387 55.826 56.400 -0.310 0.000 0.903 306 E CB 1.783 31.130 29.700 -0.588 0.000 0.963 306 E HN 0.332 nan 8.360 nan 0.000 0.432 307 V N 3.638 123.329 119.914 -0.372 0.000 2.334 307 V HA 0.024 4.144 4.120 0.000 0.000 0.267 307 V C 0.065 175.957 176.094 -0.337 0.000 1.040 307 V CA -0.360 61.751 62.300 -0.315 0.000 0.866 307 V CB 0.001 31.705 31.823 -0.198 0.000 1.019 307 V HN 0.810 nan 8.190 nan 0.000 0.468 308 W N 2.413 123.648 121.300 -0.110 0.000 2.480 308 W HA 0.097 4.757 4.660 0.000 0.000 0.299 308 W C 1.501 177.995 176.519 -0.042 0.000 1.187 308 W CA 0.709 58.019 57.345 -0.059 0.000 1.347 308 W CB 0.279 29.710 29.460 -0.049 0.000 1.121 308 W HN 0.531 nan 8.180 nan 0.000 0.533 309 S N 0.174 115.974 115.700 0.166 0.000 2.482 309 S HA 0.620 5.090 4.470 0.000 0.000 0.303 309 S C -1.222 173.400 174.600 0.036 0.000 1.091 309 S CA -0.684 57.578 58.200 0.105 0.000 1.057 309 S CB 1.235 64.498 63.200 0.104 0.000 1.031 309 S HN -0.213 nan 8.310 nan 0.000 0.485 310 V N 3.986 123.915 119.914 0.025 0.000 2.525 310 V HA 0.757 4.877 4.120 0.000 0.000 0.299 310 V C -0.407 175.670 176.094 -0.029 0.000 1.034 310 V CA -0.228 62.045 62.300 -0.045 0.000 0.863 310 V CB 1.811 33.589 31.823 -0.075 0.000 0.999 310 V HN 0.946 nan 8.190 nan 0.000 0.423 311 S N 5.090 120.744 115.700 -0.077 0.000 2.595 311 S HA 0.800 5.270 4.470 0.000 0.000 0.281 311 S C -1.669 172.892 174.600 -0.065 0.000 1.117 311 S CA -0.497 57.712 58.200 0.015 0.000 0.873 311 S CB 1.574 64.836 63.200 0.103 0.000 1.108 311 S HN 0.556 nan 8.310 nan 0.000 0.477 312 W N 1.431 122.820 121.300 0.148 0.000 2.762 312 W HA 0.517 5.177 4.660 0.000 0.000 0.355 312 W C 0.740 177.334 176.519 0.125 0.000 1.124 312 W CA -0.747 56.687 57.345 0.147 0.000 1.141 312 W CB 1.086 30.641 29.460 0.157 0.000 1.432 312 W HN 0.797 nan 8.180 nan 0.000 0.586 313 N N 0.308 119.303 118.700 0.492 0.000 2.294 313 N HA 0.053 4.793 4.740 0.000 0.000 0.248 313 N C 0.924 176.556 175.510 0.203 0.000 1.300 313 N CA -0.263 52.956 53.050 0.282 0.000 0.925 313 N CB 0.551 39.211 38.487 0.287 0.000 1.188 313 N HN 0.513 nan 8.380 nan 0.000 0.512 314 L N -0.750 120.536 121.223 0.105 0.000 2.375 314 L HA 0.177 4.517 4.340 0.000 0.000 0.215 314 L C 1.592 178.492 176.870 0.051 0.000 1.108 314 L CA 1.268 56.136 54.840 0.048 0.000 0.830 314 L CB -0.654 41.386 42.059 -0.032 0.000 0.959 314 L HN 0.623 nan 8.230 nan 0.000 0.457 315 T N -4.101 110.496 114.554 0.072 0.000 3.069 315 T HA 0.435 4.785 4.350 0.000 0.000 0.252 315 T C 1.388 176.125 174.700 0.061 0.000 1.053 315 T CA 0.142 62.277 62.100 0.059 0.000 0.964 315 T CB -0.200 68.705 68.868 0.063 0.000 1.005 315 T HN 0.673 nan 8.240 nan 0.000 0.532 316 G N 0.973 109.838 108.800 0.108 0.000 2.221 316 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 316 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 316 G C 0.588 175.613 174.900 0.208 0.000 1.041 316 G CA 0.568 45.700 45.100 0.054 0.000 0.807 316 G HN 0.508 nan 8.290 nan 0.000 0.502 317 T N -0.492 114.231 114.554 0.282 0.000 3.040 317 T HA 0.397 4.747 4.350 0.000 0.000 0.252 317 T C 1.062 175.986 174.700 0.373 0.000 1.064 317 T CA 0.914 63.179 62.100 0.274 0.000 1.110 317 T CB 0.278 69.246 68.868 0.168 0.000 0.921 317 T HN 0.453 nan 8.240 nan 0.000 0.480 318 I N 1.518 122.344 120.570 0.427 0.000 2.608 318 I HA 0.534 4.704 4.170 0.000 0.000 0.295 318 I C -1.458 174.901 176.117 0.402 0.000 1.049 318 I CA -1.272 60.253 61.300 0.375 0.000 1.063 318 I CB 2.523 40.657 38.000 0.224 0.000 1.248 318 I HN -0.031 nan 8.210 nan 0.000 0.424 319 L N 5.525 126.877 121.223 0.216 0.000 2.365 319 L HA 0.678 5.018 4.340 0.000 0.000 0.273 319 L C -0.260 176.629 176.870 0.032 0.000 1.000 319 L CA 0.083 54.776 54.840 -0.246 0.000 0.819 319 L CB 1.972 43.548 42.059 -0.804 0.000 1.284 319 L HN 0.714 nan 8.230 nan 0.000 0.418 320 S N 2.264 117.936 115.700 -0.045 0.000 2.578 320 S HA 0.967 5.437 4.470 0.000 0.000 0.301 320 S C -0.608 174.045 174.600 0.088 0.000 1.091 320 S CA -0.095 58.171 58.200 0.110 0.000 1.032 320 S CB 1.590 64.842 63.200 0.087 0.000 1.064 320 S HN 1.031 nan 8.310 nan 0.000 0.508 321 S N 0.355 116.194 115.700 0.231 0.000 2.536 321 S HA 0.871 5.341 4.470 0.000 0.000 0.271 321 S C -0.775 173.938 174.600 0.189 0.000 1.134 321 S CA -0.735 57.584 58.200 0.197 0.000 0.897 321 S CB 1.220 64.617 63.200 0.329 0.000 1.094 321 S HN 1.724 nan 8.310 nan 0.000 0.473 322 A N 1.303 124.103 122.820 -0.034 0.000 2.475 322 A HA 1.056 5.376 4.320 0.000 0.000 0.301 322 A C 0.129 177.564 177.584 -0.249 0.000 1.059 322 A CA -0.376 51.615 52.037 -0.077 0.000 0.710 322 A CB 1.443 20.468 19.000 0.041 0.000 1.288 322 A HN 1.898 nan 8.150 nan 0.000 0.408 323 G N -0.650 108.026 108.800 -0.207 0.000 2.731 323 G HA2 0.469 4.429 3.960 0.000 0.000 0.309 323 G HA3 0.469 4.429 3.960 0.000 0.000 0.309 323 G C -0.403 174.583 174.900 0.144 0.000 1.273 323 G CA 0.058 45.127 45.100 -0.051 0.000 0.798 323 G HN 0.406 nan 8.290 nan 0.000 0.509 324 D N 0.723 121.235 120.400 0.187 0.000 2.133 324 D HA -0.151 4.489 4.640 0.000 0.000 0.195 324 D C 1.948 178.328 176.300 0.132 0.000 0.997 324 D CA 1.936 56.046 54.000 0.183 0.000 0.840 324 D CB -0.201 40.694 40.800 0.157 0.000 0.947 324 D HN 0.555 nan 8.370 nan 0.000 0.452 325 D N 0.056 120.546 120.400 0.150 0.000 2.411 325 D HA -0.035 4.605 4.640 0.000 0.000 0.226 325 D C 1.382 177.750 176.300 0.113 0.000 0.988 325 D CA 1.052 55.134 54.000 0.136 0.000 0.938 325 D CB -0.852 40.050 40.800 0.172 0.000 0.883 325 D HN 0.274 nan 8.370 nan 0.000 0.525 326 G N -0.211 108.653 108.800 0.107 0.000 2.249 326 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 326 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 326 G C -0.141 174.808 174.900 0.081 0.000 1.036 326 G CA 0.462 45.605 45.100 0.071 0.000 0.824 326 G HN 0.562 nan 8.290 nan 0.000 0.504 327 K N -1.099 119.385 120.400 0.139 0.000 2.426 327 K HA 0.692 5.012 4.320 0.000 0.000 0.251 327 K C -0.512 176.226 176.600 0.231 0.000 0.941 327 K CA -1.023 55.352 56.287 0.148 0.000 0.808 327 K CB 3.057 35.635 32.500 0.131 0.000 1.265 327 K HN 0.033 nan 8.250 nan 0.000 0.432 328 V N 2.526 122.533 119.914 0.155 0.000 2.459 328 V HA 0.455 4.575 4.120 0.000 0.000 0.295 328 V C -0.431 175.736 176.094 0.121 0.000 1.029 328 V CA -0.775 61.624 62.300 0.166 0.000 0.874 328 V CB 1.434 33.311 31.823 0.089 0.000 0.985 328 V HN 0.630 nan 8.190 nan 0.000 0.438 329 R N 4.356 124.964 120.500 0.181 0.000 2.562 329 R HA 0.721 5.061 4.340 0.000 0.000 0.298 329 R C -1.360 174.901 176.300 -0.065 0.000 0.961 329 R CA -0.684 55.393 56.100 -0.038 0.000 0.881 329 R CB 2.044 32.294 30.300 -0.082 0.000 1.159 329 R HN 0.572 nan 8.270 nan 0.000 0.450 330 L N 2.616 123.666 121.223 -0.288 0.000 2.307 330 L HA 0.531 4.871 4.340 0.000 0.000 0.284 330 L C -1.075 175.577 176.870 -0.364 0.000 1.023 330 L CA -0.649 54.107 54.840 -0.140 0.000 0.810 330 L CB 1.029 43.051 42.059 -0.062 0.000 1.231 330 L HN 0.456 nan 8.230 nan 0.000 0.423 331 W N 2.922 124.246 121.300 0.040 0.000 2.702 331 W HA 0.579 5.239 4.660 0.000 0.000 0.331 331 W C -0.205 176.451 176.519 0.228 0.000 1.049 331 W CA -0.663 56.752 57.345 0.116 0.000 1.230 331 W CB 1.454 31.000 29.460 0.143 0.000 1.408 331 W HN 0.167 nan 8.180 nan 0.000 0.492 332 K N 1.556 122.154 120.400 0.329 0.000 2.281 332 K HA 0.836 5.156 4.320 0.000 0.000 0.242 332 K C -0.519 175.989 176.600 -0.154 0.000 0.971 332 K CA -1.064 55.317 56.287 0.156 0.000 0.834 332 K CB 2.288 34.830 32.500 0.070 0.000 1.181 332 K HN 0.564 nan 8.250 nan 0.000 0.435 333 A N 1.336 123.888 122.820 -0.446 0.000 2.310 333 A HA 0.438 4.758 4.320 0.000 0.000 0.299 333 A C 0.173 177.589 177.584 -0.280 0.000 1.147 333 A CA -0.377 51.158 52.037 -0.837 0.000 0.818 333 A CB 0.197 18.676 19.000 -0.867 0.000 1.096 333 A HN 0.690 nan 8.150 nan 0.000 0.495 334 T N 0.221 114.662 114.554 -0.189 0.000 2.732 334 T HA 0.148 4.498 4.350 0.000 0.000 0.287 334 T C 0.860 175.588 174.700 0.046 0.000 0.993 334 T CA 0.211 62.301 62.100 -0.016 0.000 0.966 334 T CB 0.125 69.011 68.868 0.030 0.000 1.047 334 T HN 0.547 nan 8.240 nan 0.000 0.527 335 Y N 1.070 121.355 120.300 -0.025 0.000 2.439 335 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 335 Y C 2.555 178.455 175.900 0.000 0.000 1.130 335 Y CA 1.295 59.391 58.100 -0.006 0.000 1.254 335 Y CB -0.487 37.973 38.460 0.001 0.000 1.000 335 Y HN 0.660 nan 8.280 nan 0.000 0.554 336 S N -1.198 114.521 115.700 0.031 0.000 2.593 336 S HA 0.056 4.526 4.470 0.000 0.000 0.217 336 S C 0.939 175.513 174.600 -0.043 0.000 0.966 336 S CA 0.573 58.757 58.200 -0.028 0.000 0.914 336 S CB -0.245 62.973 63.200 0.030 0.000 0.776 336 S HN 0.576 nan 8.310 nan 0.000 0.523 337 N N 0.577 119.250 118.700 -0.044 0.000 2.967 337 N HA -0.151 4.589 4.740 0.000 0.000 0.241 337 N C -0.318 175.220 175.510 0.046 0.000 0.983 337 N CA 1.222 54.256 53.050 -0.026 0.000 0.918 337 N CB -1.404 37.064 38.487 -0.032 0.000 1.109 337 N HN 0.788 nan 8.380 nan 0.000 0.567 338 E N -0.487 119.740 120.200 0.045 0.000 2.385 338 E HA 0.607 4.957 4.350 0.000 0.000 0.254 338 E C -0.809 175.886 176.600 0.159 0.000 1.228 338 E CA -0.086 56.410 56.400 0.159 0.000 0.956 338 E CB 0.317 30.092 29.700 0.124 0.000 1.116 338 E HN 0.119 nan 8.360 nan 0.000 0.507 339 F N 0.632 120.710 119.950 0.212 0.000 2.520 339 F HA 0.468 4.995 4.527 0.000 0.000 0.322 339 F C 0.097 176.083 175.800 0.310 0.000 1.103 339 F CA -0.653 57.505 58.000 0.262 0.000 0.926 339 F CB 1.968 41.113 39.000 0.240 0.000 1.154 339 F HN 0.270 nan 8.300 nan 0.000 0.453 340 K N 2.137 122.761 120.400 0.374 0.000 2.316 340 K HA 0.454 4.774 4.320 0.000 0.000 0.251 340 K C -1.267 175.375 176.600 0.070 0.000 0.934 340 K CA -0.731 55.694 56.287 0.230 0.000 0.802 340 K CB 1.792 34.344 32.500 0.086 0.000 1.171 340 K HN 0.774 nan 8.250 nan 0.000 0.426 341 C N 7.014 126.103 119.300 -0.350 0.000 2.520 341 C HA 0.184 4.644 4.460 0.000 0.000 0.369 341 C C 1.511 176.217 174.990 -0.474 0.000 1.244 341 C CA -0.505 57.934 59.018 -0.966 0.000 1.677 341 C CB -1.520 25.433 27.740 -1.313 0.000 2.324 341 C HN 0.959 nan 8.230 nan 0.000 0.557 342 M N 4.971 124.359 119.600 -0.354 0.000 2.561 342 M HA 0.246 4.726 4.480 0.000 0.000 0.238 342 M C 0.373 176.558 176.300 -0.191 0.000 1.131 342 M CA 0.392 55.575 55.300 -0.194 0.000 1.046 342 M CB -0.261 32.281 32.600 -0.096 0.000 1.532 342 M HN 0.642 nan 8.290 nan 0.000 0.497 343 S N -1.556 113.981 115.700 -0.272 0.000 2.714 343 S HA 0.506 4.976 4.470 0.000 0.000 0.284 343 S C -1.088 173.377 174.600 -0.226 0.000 1.019 343 S CA -1.187 56.894 58.200 -0.199 0.000 0.856 343 S CB 1.209 64.338 63.200 -0.119 0.000 1.075 343 S HN 0.048 nan 8.310 nan 0.000 0.455 344 V N 2.385 122.206 119.914 -0.155 0.000 2.409 344 V HA 0.475 4.595 4.120 0.000 0.000 0.290 344 V C -0.446 175.612 176.094 -0.059 0.000 1.017 344 V CA -0.510 61.717 62.300 -0.122 0.000 0.841 344 V CB 1.086 32.833 31.823 -0.128 0.000 1.003 344 V HN 0.852 nan 8.190 nan 0.000 0.426 345 I N 3.803 124.356 120.570 -0.029 0.000 2.499 345 I HA 0.615 4.785 4.170 0.000 0.000 0.296 345 I C 0.500 176.622 176.117 0.009 0.000 0.992 345 I CA 0.070 61.366 61.300 -0.007 0.000 1.297 345 I CB 1.861 39.863 38.000 0.004 0.000 1.410 345 I HN 0.621 nan 8.210 nan 0.000 0.507 346 T N 0.000 114.558 114.554 0.006 0.000 3.816 346 T HA 0.000 4.350 4.350 0.000 0.000 0.228 346 T CA 0.000 62.108 62.100 0.013 0.000 1.349 346 T CB 0.000 68.873 68.868 0.009 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658