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_A 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 XXXXXXXLQS 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 0.000 176.381 176.300 0.136 0.000 1.140 1 M CA 0.000 55.393 55.300 0.156 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 Q N 0.444 120.331 119.800 0.144 0.000 2.226 2 Q HA 0.709 5.049 4.340 -0.000 0.000 0.256 2 Q C -2.183 173.901 176.000 0.141 0.000 0.962 2 Q CA -1.780 54.089 55.803 0.109 0.000 0.887 2 Q CB 0.682 29.476 28.738 0.093 0.000 1.282 2 Q HN 0.166 nan 8.270 nan 0.000 0.449 3 P HA 0.072 nan 4.420 nan 0.000 0.271 3 P C -1.251 176.097 177.300 0.081 0.000 1.238 3 P CA -0.091 62.984 63.100 -0.040 0.000 0.794 3 P CB 0.318 31.965 31.700 -0.089 0.000 0.959 4 F N -2.675 117.239 119.950 -0.060 0.000 2.668 4 F HA 0.489 5.016 4.527 -0.000 0.000 0.309 4 F C -1.050 174.699 175.800 -0.084 0.000 1.117 4 F CA -1.317 56.652 58.000 -0.051 0.000 0.951 4 F CB 0.843 39.825 39.000 -0.031 0.000 1.323 4 F HN 0.037 nan 8.300 nan 0.000 0.451 5 D N 1.347 121.878 120.400 0.218 0.000 2.304 5 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 5 D C 0.917 177.339 176.300 0.203 0.000 1.107 5 D CA 0.405 54.471 54.000 0.109 0.000 0.885 5 D CB 2.004 42.859 40.800 0.091 0.000 1.192 5 D HN 0.751 nan 8.370 nan 0.000 0.436 6 S N 1.623 117.373 115.700 0.083 0.000 2.371 6 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 6 S C 1.578 176.259 174.600 0.136 0.000 1.029 6 S CA 0.755 59.055 58.200 0.166 0.000 0.978 6 S CB 0.120 63.407 63.200 0.146 0.000 0.833 6 S HN 0.788 nan 8.310 nan 0.000 0.466 7 G N 0.510 109.314 108.800 0.006 0.000 2.168 7 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.197 7 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.197 7 G C -0.145 174.638 174.900 -0.195 0.000 0.997 7 G CA -0.092 44.958 45.100 -0.082 0.000 0.658 7 G HN 0.622 nan 8.290 nan 0.000 0.513 8 H N 0.735 119.776 119.070 -0.050 0.000 2.487 8 H HA 0.351 4.906 4.556 -0.000 0.000 0.333 8 H C 0.614 175.874 175.328 -0.113 0.000 1.114 8 H CA 0.145 56.125 56.048 -0.114 0.000 1.310 8 H CB 1.528 31.224 29.762 -0.109 0.000 1.462 8 H HN 0.146 nan 8.280 nan 0.000 0.516 9 D N 0.401 120.802 120.400 0.002 0.000 2.259 9 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 9 D C 0.455 176.730 176.300 -0.042 0.000 0.961 9 D CA 0.888 54.867 54.000 -0.034 0.000 0.878 9 D CB 0.681 41.449 40.800 -0.053 0.000 1.009 9 D HN 0.493 nan 8.370 nan 0.000 0.490 10 D N 0.332 120.698 120.400 -0.057 0.000 2.385 10 D HA 0.219 4.859 4.640 -0.000 0.000 0.254 10 D C 0.016 176.218 176.300 -0.163 0.000 1.053 10 D CA -0.693 53.252 54.000 -0.091 0.000 0.992 10 D CB 1.773 42.528 40.800 -0.075 0.000 1.145 10 D HN -0.206 nan 8.370 nan 0.000 0.523 11 L N -0.356 120.739 121.223 -0.214 0.000 2.543 11 L HA 0.128 4.468 4.340 -0.000 0.000 0.285 11 L C -0.052 176.505 176.870 -0.522 0.000 1.236 11 L CA -0.252 54.389 54.840 -0.333 0.000 0.871 11 L CB -0.529 41.321 42.059 -0.349 0.000 1.121 11 L HN -0.057 nan 8.230 nan 0.000 0.501 12 V N 3.778 123.412 119.914 -0.467 0.000 2.465 12 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 12 V C 1.079 176.876 176.094 -0.496 0.000 1.045 12 V CA -0.190 61.823 62.300 -0.478 0.000 0.938 12 V CB 0.679 32.322 31.823 -0.301 0.000 0.986 12 V HN 0.810 nan 8.190 nan 0.000 0.467 13 H N 1.784 120.711 119.070 -0.239 0.000 2.439 13 H HA 0.244 4.800 4.556 -0.000 0.000 0.299 13 H C -0.010 175.235 175.328 -0.138 0.000 1.033 13 H CA 0.523 56.456 56.048 -0.191 0.000 1.348 13 H CB 0.830 30.463 29.762 -0.215 0.000 1.449 13 H HN 0.623 nan 8.280 nan 0.000 0.544 14 D N -0.239 120.152 120.400 -0.015 0.000 2.756 14 D HA 0.385 5.025 4.640 -0.000 0.000 0.226 14 D C -1.184 175.094 176.300 -0.036 0.000 1.186 14 D CA -0.526 53.468 54.000 -0.010 0.000 0.845 14 D CB 2.867 43.675 40.800 0.012 0.000 1.610 14 D HN -0.229 nan 8.370 nan 0.000 0.465 15 V N 2.167 122.067 119.914 -0.024 0.000 2.638 15 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 15 V C -0.544 175.549 176.094 -0.001 0.000 1.052 15 V CA -0.686 61.582 62.300 -0.053 0.000 0.885 15 V CB 1.937 33.673 31.823 -0.145 0.000 0.999 15 V HN 0.463 nan 8.190 nan 0.000 0.424 16 V N 4.097 124.045 119.914 0.057 0.000 2.841 16 V HA 0.517 4.637 4.120 -0.000 0.000 0.310 16 V C -1.320 174.901 176.094 0.212 0.000 1.090 16 V CA -0.872 61.549 62.300 0.202 0.000 0.930 16 V CB 2.385 34.430 31.823 0.370 0.000 1.014 16 V HN 0.734 nan 8.190 nan 0.000 0.425 17 Y N 2.604 123.036 120.300 0.220 0.000 2.335 17 Y HA 0.408 4.958 4.550 -0.000 0.000 0.323 17 Y C 0.761 176.482 175.900 -0.298 0.000 1.224 17 Y CA -0.445 57.689 58.100 0.057 0.000 1.241 17 Y CB 0.906 39.402 38.460 0.060 0.000 1.235 17 Y HN 0.856 nan 8.280 nan 0.000 0.492 18 D N 0.560 120.672 120.400 -0.479 0.000 2.440 18 D HA -0.079 4.561 4.640 -0.000 0.000 0.269 18 D C 0.999 177.198 176.300 -0.168 0.000 1.249 18 D CA -0.255 53.201 54.000 -0.907 0.000 1.055 18 D CB -0.047 40.111 40.800 -1.070 0.000 1.104 18 D HN 0.483 nan 8.370 nan 0.000 0.561 19 F N -0.473 119.352 119.950 -0.209 0.000 2.134 19 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 19 F C 1.663 177.287 175.800 -0.294 0.000 1.097 19 F CA 1.177 59.023 58.000 -0.256 0.000 1.264 19 F CB -0.298 38.442 39.000 -0.433 0.000 1.001 19 F HN 0.257 nan 8.300 nan 0.000 0.479 20 Y N 0.227 120.555 120.300 0.047 0.000 2.546 20 Y HA 0.246 4.796 4.550 -0.000 0.000 0.287 20 Y C 2.039 177.914 175.900 -0.043 0.000 1.158 20 Y CA 0.434 58.521 58.100 -0.022 0.000 1.307 20 Y CB -0.528 38.009 38.460 0.128 0.000 1.036 20 Y HN 0.221 nan 8.280 nan 0.000 0.532 21 G N 0.230 109.096 108.800 0.111 0.000 2.162 21 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 21 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 21 G C 1.282 176.370 174.900 0.314 0.000 0.976 21 G CA 0.350 45.529 45.100 0.131 0.000 0.655 21 G HN 0.355 nan 8.290 nan 0.000 0.533 22 R N -0.112 120.552 120.500 0.273 0.000 2.362 22 R HA 0.188 4.528 4.340 -0.000 0.000 0.227 22 R C 0.164 176.478 176.300 0.023 0.000 0.905 22 R CA 0.196 56.346 56.100 0.084 0.000 1.067 22 R CB 0.338 30.616 30.300 -0.036 0.000 1.078 22 R HN 0.599 nan 8.270 nan 0.000 0.516 23 H N -0.708 118.616 119.070 0.423 0.000 2.895 23 H HA 0.442 4.998 4.556 -0.000 0.000 0.373 23 H C -0.954 174.628 175.328 0.424 0.000 1.174 23 H CA -0.719 55.610 56.048 0.468 0.000 1.144 23 H CB 2.820 32.708 29.762 0.210 0.000 1.793 23 H HN -0.280 nan 8.280 nan 0.000 0.551 24 V N 0.996 121.301 119.914 0.652 0.000 2.760 24 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 24 V C -0.546 175.892 176.094 0.573 0.000 1.077 24 V CA -0.804 61.708 62.300 0.354 0.000 0.910 24 V CB 1.907 33.610 31.823 -0.200 0.000 1.008 24 V HN 0.919 nan 8.190 nan 0.000 0.424 25 A N 2.817 125.945 122.820 0.514 0.000 2.318 25 A HA 0.890 5.210 4.320 -0.000 0.000 0.324 25 A C -0.193 177.447 177.584 0.095 0.000 1.170 25 A CA -0.446 51.717 52.037 0.210 0.000 0.810 25 A CB 1.296 20.237 19.000 -0.097 0.000 1.198 25 A HN 0.735 nan 8.150 nan 0.000 0.484 26 T N 1.313 115.904 114.554 0.061 0.000 2.863 26 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 26 T C -0.481 174.204 174.700 -0.026 0.000 1.009 26 T CA -0.299 61.847 62.100 0.076 0.000 0.989 26 T CB 0.896 69.942 68.868 0.296 0.000 1.004 26 T HN 1.312 nan 8.240 nan 0.000 0.455 27 C N 1.604 120.823 119.300 -0.135 0.000 2.535 27 C HA 0.964 5.424 4.460 -0.000 0.000 0.319 27 C C 0.180 174.950 174.990 -0.368 0.000 1.171 27 C CA -0.836 58.037 59.018 -0.241 0.000 1.394 27 C CB 0.480 28.099 27.740 -0.201 0.000 1.990 27 C HN 0.984 nan 8.230 nan 0.000 0.466 28 S N 1.930 117.329 115.700 -0.502 0.000 2.841 28 S HA 0.617 5.087 4.470 -0.000 0.000 0.318 28 S C 0.530 175.021 174.600 -0.182 0.000 1.127 28 S CA -0.065 57.852 58.200 -0.473 0.000 0.883 28 S CB 1.221 63.919 63.200 -0.836 0.000 1.271 28 S HN 0.827 nan 8.310 nan 0.000 0.567 29 S N 0.826 116.437 115.700 -0.148 0.000 2.489 29 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 29 S C 0.921 175.512 174.600 -0.016 0.000 0.995 29 S CA 1.173 59.358 58.200 -0.026 0.000 0.934 29 S CB -0.784 62.418 63.200 0.003 0.000 0.771 29 S HN 0.893 nan 8.310 nan 0.000 0.522 30 D N 1.039 121.421 120.400 -0.030 0.000 2.348 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.248 30 D C 0.160 176.578 176.300 0.196 0.000 1.142 30 D CA 0.078 54.105 54.000 0.045 0.000 0.904 30 D CB -0.854 39.936 40.800 -0.016 0.000 0.901 30 D HN 0.251 nan 8.370 nan 0.000 0.523 31 Q N -1.527 118.336 119.800 0.106 0.000 2.475 31 Q HA -0.250 4.090 4.340 -0.000 0.000 0.280 31 Q C -0.910 175.114 176.000 0.040 0.000 1.234 31 Q CA 0.804 56.658 55.803 0.086 0.000 0.873 31 Q CB -2.223 26.569 28.738 0.088 0.000 1.256 31 Q HN 0.625 nan 8.270 nan 0.000 0.475 32 H N -0.821 118.171 119.070 -0.130 0.000 2.747 32 H HA 0.711 5.267 4.556 -0.000 0.000 0.371 32 H C -0.371 174.744 175.328 -0.355 0.000 1.161 32 H CA -0.739 55.169 56.048 -0.232 0.000 1.167 32 H CB 1.241 30.956 29.762 -0.078 0.000 1.732 32 H HN 0.115 nan 8.280 nan 0.000 0.544 33 I N 2.179 122.319 120.570 -0.717 0.000 2.447 33 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 33 I C -0.638 174.926 176.117 -0.922 0.000 1.023 33 I CA -0.601 60.138 61.300 -0.935 0.000 1.083 33 I CB 1.380 38.396 38.000 -1.640 0.000 1.245 33 I HN 0.274 nan 8.210 nan 0.000 0.434 34 K N 5.009 125.160 120.400 -0.414 0.000 2.207 34 K HA 0.749 5.069 4.320 -0.000 0.000 0.255 34 K C -1.200 175.262 176.600 -0.228 0.000 0.941 34 K CA -0.780 55.311 56.287 -0.328 0.000 0.825 34 K CB 2.979 35.335 32.500 -0.239 0.000 1.119 34 K HN 0.239 nan 8.250 nan 0.000 0.430 35 V N 3.929 123.707 119.914 -0.226 0.000 2.444 35 V HA 0.426 4.546 4.120 -0.000 0.000 0.294 35 V C -1.089 175.006 176.094 0.000 0.000 1.022 35 V CA -0.805 61.519 62.300 0.039 0.000 0.850 35 V CB 0.724 32.626 31.823 0.132 0.000 0.992 35 V HN 0.555 nan 8.190 nan 0.000 0.426 36 F N 3.349 123.512 119.950 0.355 0.000 2.458 36 F HA 0.615 5.142 4.527 -0.000 0.000 0.330 36 F C 0.268 176.391 175.800 0.538 0.000 1.082 36 F CA -0.643 57.587 58.000 0.383 0.000 0.995 36 F CB 1.687 40.883 39.000 0.328 0.000 1.170 36 F HN 0.321 nan 8.300 nan 0.000 0.478 37 K N 2.616 123.329 120.400 0.521 0.000 2.207 37 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 37 K C -1.596 174.954 176.600 -0.083 0.000 0.941 37 K CA -0.847 55.539 56.287 0.164 0.000 0.825 37 K CB 1.657 34.265 32.500 0.181 0.000 1.119 37 K HN 0.643 nan 8.250 nan 0.000 0.430 38 L N 4.438 125.363 121.223 -0.497 0.000 2.352 38 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 38 L C -0.794 175.814 176.870 -0.438 0.000 1.109 38 L CA -0.079 54.275 54.840 -0.809 0.000 0.952 38 L CB 0.073 41.417 42.059 -1.190 0.000 1.314 38 L HN 0.696 nan 8.230 nan 0.000 0.427 39 D N 2.530 122.757 120.400 -0.289 0.000 2.586 39 D HA -0.093 4.547 4.640 -0.000 0.000 0.234 39 D C 1.081 177.277 176.300 -0.173 0.000 1.132 39 D CA 0.697 54.594 54.000 -0.173 0.000 0.860 39 D CB 0.944 41.675 40.800 -0.115 0.000 1.159 39 D HN 0.539 nan 8.370 nan 0.000 0.490 40 K N 2.683 123.006 120.400 -0.128 0.000 1.991 40 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 40 K C 1.256 177.805 176.600 -0.084 0.000 1.049 40 K CA 1.591 57.815 56.287 -0.105 0.000 0.932 40 K CB -0.055 32.401 32.500 -0.074 0.000 0.717 40 K HN 0.551 nan 8.250 nan 0.000 0.441 41 D N 0.560 120.921 120.400 -0.065 0.000 2.106 41 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 41 D C 1.066 177.335 176.300 -0.052 0.000 0.988 41 D CA 1.540 55.511 54.000 -0.049 0.000 0.845 41 D CB -0.823 39.955 40.800 -0.037 0.000 0.990 41 D HN 0.307 nan 8.370 nan 0.000 0.448 42 T N -0.686 113.834 114.554 -0.056 0.000 2.794 42 T HA 0.304 4.654 4.350 -0.000 0.000 0.304 42 T C 0.219 174.868 174.700 -0.085 0.000 0.973 42 T CA -0.663 61.405 62.100 -0.053 0.000 0.972 42 T CB 0.583 69.428 68.868 -0.039 0.000 0.952 42 T HN -0.202 nan 8.240 nan 0.000 0.509 43 S N 4.747 120.396 115.700 -0.085 0.000 3.737 43 S HA 0.038 4.508 4.470 -0.000 0.000 0.182 43 S C 0.108 174.626 174.600 -0.136 0.000 1.072 43 S CA -0.239 57.886 58.200 -0.125 0.000 1.014 43 S CB -1.097 62.055 63.200 -0.081 0.000 1.471 43 S HN 0.749 nan 8.310 nan 0.000 0.447 44 N N 0.146 118.750 118.700 -0.161 0.000 2.335 44 N HA 0.509 5.249 4.740 -0.000 0.000 0.304 44 N C -1.091 174.280 175.510 -0.232 0.000 1.135 44 N CA -0.670 52.309 53.050 -0.118 0.000 0.817 44 N CB 0.593 39.051 38.487 -0.048 0.000 1.294 44 N HN 0.339 nan 8.380 nan 0.000 0.497 45 W N 0.727 121.909 121.300 -0.198 0.000 2.351 45 W HA 0.383 5.043 4.660 -0.000 0.000 0.311 45 W C -0.044 176.294 176.519 -0.301 0.000 1.168 45 W CA -0.196 56.972 57.345 -0.294 0.000 1.200 45 W CB 0.786 29.874 29.460 -0.619 0.000 1.221 45 W HN 0.236 nan 8.180 nan 0.000 0.519 46 E N 3.038 123.338 120.200 0.168 0.000 2.275 46 E HA 0.190 4.539 4.350 -0.000 0.000 0.270 46 E C -1.275 175.457 176.600 0.221 0.000 0.882 46 E CA -1.486 55.008 56.400 0.157 0.000 0.758 46 E CB 2.261 31.991 29.700 0.051 0.000 1.195 46 E HN 0.189 nan 8.360 nan 0.000 0.419 47 L N 2.643 123.930 121.223 0.108 0.000 2.667 47 L HA -0.067 4.273 4.340 -0.000 0.000 0.278 47 L C 1.066 177.862 176.870 -0.123 0.000 1.217 47 L CA 1.057 55.695 54.840 -0.337 0.000 0.935 47 L CB 0.753 42.616 42.059 -0.326 0.000 1.193 47 L HN 0.656 nan 8.230 nan 0.000 0.493 48 S N 2.666 118.313 115.700 -0.089 0.000 2.427 48 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 48 S C 0.173 174.837 174.600 0.107 0.000 1.047 48 S CA 0.697 58.958 58.200 0.101 0.000 0.953 48 S CB 0.011 63.379 63.200 0.280 0.000 0.824 48 S HN 0.883 nan 8.310 nan 0.000 0.502 49 D N -0.733 119.708 120.400 0.069 0.000 2.722 49 D HA 0.448 5.088 4.640 -0.000 0.000 0.231 49 D C -1.746 174.626 176.300 0.120 0.000 1.218 49 D CA -0.215 53.880 54.000 0.158 0.000 0.753 49 D CB 1.805 42.813 40.800 0.346 0.000 1.471 49 D HN 0.124 nan 8.370 nan 0.000 0.455 50 S N 1.777 117.568 115.700 0.151 0.000 2.570 50 S HA 0.928 5.398 4.470 -0.000 0.000 0.286 50 S C -1.835 172.930 174.600 0.274 0.000 1.099 50 S CA -0.569 57.670 58.200 0.066 0.000 0.913 50 S CB 0.706 63.891 63.200 -0.025 0.000 1.085 50 S HN 0.539 nan 8.310 nan 0.000 0.480 51 W N 2.993 124.223 121.300 -0.117 0.000 3.298 51 W HA 0.512 5.172 4.660 -0.000 0.000 0.302 51 W C -1.554 174.679 176.519 -0.477 0.000 1.255 51 W CA -0.860 56.356 57.345 -0.216 0.000 1.196 51 W CB 0.506 29.835 29.460 -0.218 0.000 1.364 51 W HN 0.761 nan 8.180 nan 0.000 0.566 52 R N 2.161 122.379 120.500 -0.470 0.000 2.298 52 R HA 0.563 4.903 4.340 -0.000 0.000 0.310 52 R C 0.160 176.304 176.300 -0.261 0.000 1.068 52 R CA 0.856 56.532 56.100 -0.706 0.000 0.957 52 R CB 1.297 31.330 30.300 -0.445 0.000 1.003 52 R HN 0.914 nan 8.270 nan 0.000 0.454 53 A N 4.511 127.145 122.820 -0.310 0.000 2.340 53 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 53 A C -0.154 177.354 177.584 -0.127 0.000 1.299 53 A CA 0.002 51.971 52.037 -0.113 0.000 0.994 53 A CB 0.425 19.167 19.000 -0.431 0.000 1.132 53 A HN 0.726 nan 8.150 nan 0.000 0.519 54 H N -1.083 117.999 119.070 0.020 0.000 2.946 54 H HA 0.248 4.804 4.556 -0.000 0.000 0.365 54 H C -0.649 174.688 175.328 0.015 0.000 1.197 54 H CA -0.545 55.526 56.048 0.039 0.000 1.131 54 H CB 1.708 31.474 29.762 0.006 0.000 1.849 54 H HN 0.128 nan 8.280 nan 0.000 0.555 55 D N -0.007 120.493 120.400 0.166 0.000 2.348 55 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 55 D C 0.659 177.012 176.300 0.088 0.000 0.998 55 D CA 0.770 54.828 54.000 0.098 0.000 0.873 55 D CB 0.963 41.810 40.800 0.078 0.000 0.925 55 D HN 0.159 nan 8.370 nan 0.000 0.524 56 S N -1.136 114.623 115.700 0.097 0.000 2.851 56 S HA 0.298 4.768 4.470 -0.000 0.000 0.317 56 S C -0.679 173.930 174.600 0.016 0.000 1.144 56 S CA -0.540 57.699 58.200 0.065 0.000 0.862 56 S CB 1.780 65.027 63.200 0.078 0.000 1.259 56 S HN -0.087 nan 8.310 nan 0.000 0.564 57 S N 1.174 116.872 115.700 -0.004 0.000 2.546 57 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 57 S C -0.217 174.184 174.600 -0.332 0.000 1.262 57 S CA -0.235 57.896 58.200 -0.114 0.000 1.083 57 S CB -1.009 62.147 63.200 -0.073 0.000 0.859 57 S HN 0.426 nan 8.310 nan 0.000 0.495 58 I N 6.520 126.937 120.570 -0.255 0.000 2.337 58 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 58 I C 0.909 176.798 176.117 -0.380 0.000 1.046 58 I CA -0.442 60.656 61.300 -0.336 0.000 1.324 58 I CB 1.203 39.081 38.000 -0.203 0.000 1.409 58 I HN 0.475 nan 8.210 nan 0.000 0.494 59 V N 5.724 125.297 119.914 -0.570 0.000 2.672 59 V HA 0.196 4.315 4.120 -0.000 0.000 0.242 59 V C 0.972 176.897 176.094 -0.282 0.000 1.059 59 V CA 0.826 62.757 62.300 -0.616 0.000 1.081 59 V CB 0.203 31.494 31.823 -0.888 0.000 0.752 59 V HN 0.813 nan 8.190 nan 0.000 0.472 60 A N -0.507 122.182 122.820 -0.218 0.000 2.350 60 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 60 A C -0.911 176.626 177.584 -0.078 0.000 1.132 60 A CA -0.461 51.518 52.037 -0.095 0.000 0.811 60 A CB 2.079 21.050 19.000 -0.049 0.000 1.313 60 A HN 0.187 nan 8.150 nan 0.000 0.454 61 I N -0.661 119.898 120.570 -0.019 0.000 3.149 61 I HA 0.537 4.707 4.170 -0.000 0.000 0.310 61 I C -2.185 173.978 176.117 0.077 0.000 1.343 61 I CA -0.267 61.024 61.300 -0.015 0.000 0.955 61 I CB 2.652 40.613 38.000 -0.065 0.000 1.309 61 I HN 0.829 nan 8.210 nan 0.000 0.478 62 D N 1.927 122.392 120.400 0.109 0.000 2.751 62 D HA 0.311 4.951 4.640 -0.000 0.000 0.236 62 D C -2.159 174.433 176.300 0.487 0.000 1.196 62 D CA -0.184 54.011 54.000 0.324 0.000 0.741 62 D CB 1.079 42.061 40.800 0.304 0.000 1.474 62 D HN 0.249 nan 8.370 nan 0.000 0.452 63 W N 2.098 123.664 121.300 0.443 0.000 2.512 63 W HA 0.790 5.450 4.660 -0.000 0.000 0.335 63 W C 0.542 177.205 176.519 0.240 0.000 1.088 63 W CA -0.622 56.957 57.345 0.390 0.000 1.236 63 W CB 1.295 30.938 29.460 0.305 0.000 1.307 63 W HN 0.465 nan 8.180 nan 0.000 0.567 64 A N 1.445 124.278 122.820 0.021 0.000 2.252 64 A HA 0.555 4.875 4.320 -0.000 0.000 0.305 64 A C 0.172 177.739 177.584 -0.027 0.000 1.097 64 A CA -0.557 51.136 52.037 -0.573 0.000 0.849 64 A CB 0.613 18.994 19.000 -1.031 0.000 1.142 64 A HN 0.528 nan 8.150 nan 0.000 0.499 65 S N 0.155 115.841 115.700 -0.022 0.000 2.558 65 S HA 0.181 4.651 4.470 -0.000 0.000 0.288 65 S C -1.537 172.986 174.600 -0.127 0.000 1.318 65 S CA -0.759 57.384 58.200 -0.095 0.000 1.056 65 S CB 0.221 63.289 63.200 -0.221 0.000 0.853 65 S HN 0.410 nan 8.310 nan 0.000 0.505 66 P HA -0.106 nan 4.420 nan 0.000 0.223 66 P C 0.706 177.919 177.300 -0.146 0.000 1.144 66 P CA 0.981 64.028 63.100 -0.088 0.000 0.783 66 P CB -0.093 31.547 31.700 -0.100 0.000 0.771 67 E N -1.905 118.086 120.200 -0.348 0.000 2.485 67 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 67 E C 0.119 176.474 176.600 -0.409 0.000 1.098 67 E CA 0.507 56.666 56.400 -0.402 0.000 0.878 67 E CB -0.440 28.939 29.700 -0.534 0.000 0.939 67 E HN 0.302 nan 8.360 nan 0.000 0.503 68 Y N 0.055 120.325 120.300 -0.050 0.000 2.563 68 Y HA 0.378 4.928 4.550 -0.000 0.000 0.250 68 Y C 0.995 176.896 175.900 0.003 0.000 1.126 68 Y CA -0.032 58.048 58.100 -0.033 0.000 1.231 68 Y CB 1.440 39.869 38.460 -0.052 0.000 1.288 68 Y HN 0.251 nan 8.280 nan 0.000 0.537 69 G N 0.854 109.732 108.800 0.131 0.000 2.526 69 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.250 69 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.250 69 G C -0.944 174.054 174.900 0.164 0.000 1.289 69 G CA -1.241 43.927 45.100 0.114 0.000 0.947 69 G HN -0.038 nan 8.290 nan 0.000 0.517 70 R N 0.231 120.819 120.500 0.146 0.000 2.296 70 R HA 0.501 4.840 4.340 -0.000 0.000 0.327 70 R C -0.116 176.389 176.300 0.340 0.000 1.137 70 R CA -0.091 56.163 56.100 0.257 0.000 1.020 70 R CB -0.378 29.959 30.300 0.062 0.000 1.110 70 R HN 0.462 nan 8.270 nan 0.000 0.499 71 I N 4.205 125.044 120.570 0.449 0.000 2.498 71 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 71 I C 0.016 176.400 176.117 0.445 0.000 1.032 71 I CA -0.708 60.864 61.300 0.452 0.000 1.073 71 I CB 2.146 40.313 38.000 0.277 0.000 1.251 71 I HN 0.250 nan 8.210 nan 0.000 0.426 72 I N 4.339 125.172 120.570 0.438 0.000 2.740 72 I HA 0.766 4.936 4.170 -0.000 0.000 0.303 72 I C -0.251 176.116 176.117 0.416 0.000 1.044 72 I CA -0.687 60.734 61.300 0.201 0.000 1.064 72 I CB 2.243 40.035 38.000 -0.346 0.000 1.249 72 I HN 0.622 nan 8.210 nan 0.000 0.433 73 A N 3.277 126.261 122.820 0.273 0.000 2.386 73 A HA 0.864 5.184 4.320 -0.000 0.000 0.311 73 A C -0.760 176.867 177.584 0.072 0.000 1.068 73 A CA -0.474 51.614 52.037 0.086 0.000 0.743 73 A CB 1.593 20.383 19.000 -0.350 0.000 1.258 73 A HN 0.684 nan 8.150 nan 0.000 0.429 74 S N 0.198 115.986 115.700 0.147 0.000 2.548 74 S HA 0.879 5.349 4.470 -0.000 0.000 0.286 74 S C -0.474 174.132 174.600 0.010 0.000 1.098 74 S CA -0.192 58.075 58.200 0.112 0.000 0.930 74 S CB 1.833 65.198 63.200 0.275 0.000 1.070 74 S HN 2.017 nan 8.310 nan 0.000 0.480 75 A N 1.101 123.833 122.820 -0.146 0.000 2.343 75 A HA 0.894 5.214 4.320 -0.000 0.000 0.316 75 A C -0.226 177.100 177.584 -0.431 0.000 1.104 75 A CA -0.701 51.194 52.037 -0.236 0.000 0.768 75 A CB 1.716 20.625 19.000 -0.151 0.000 1.213 75 A HN 0.923 nan 8.150 nan 0.000 0.456 76 S N 0.293 115.680 115.700 -0.522 0.000 2.667 76 S HA 0.563 5.033 4.470 -0.000 0.000 0.292 76 S C 0.085 174.525 174.600 -0.266 0.000 1.126 76 S CA -0.436 57.434 58.200 -0.551 0.000 0.881 76 S CB 0.777 63.495 63.200 -0.804 0.000 1.132 76 S HN 0.602 nan 8.310 nan 0.000 0.492 77 Y N 0.500 120.636 120.300 -0.273 0.000 2.616 77 Y HA -0.045 4.505 4.550 -0.000 0.000 0.296 77 Y C 1.480 177.306 175.900 -0.123 0.000 1.154 77 Y CA 0.370 58.343 58.100 -0.211 0.000 1.325 77 Y CB 0.177 38.517 38.460 -0.200 0.000 1.007 77 Y HN 0.662 nan 8.280 nan 0.000 0.542 78 D N 0.080 120.504 120.400 0.039 0.000 2.344 78 D HA -0.047 4.593 4.640 -0.000 0.000 0.242 78 D C 0.266 176.587 176.300 0.035 0.000 1.159 78 D CA 0.094 54.123 54.000 0.048 0.000 0.859 78 D CB -0.534 40.316 40.800 0.085 0.000 0.925 78 D HN 0.201 nan 8.370 nan 0.000 0.510 79 K N -1.328 119.083 120.400 0.019 0.000 3.349 79 K HA -0.167 4.153 4.320 -0.000 0.000 0.310 79 K C -0.256 176.346 176.600 0.005 0.000 1.267 79 K CA 1.374 57.669 56.287 0.013 0.000 0.920 79 K CB -2.355 30.155 32.500 0.017 0.000 1.240 79 K HN 0.545 nan 8.250 nan 0.000 0.453 80 T N -2.113 112.442 114.554 0.001 0.000 2.926 80 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 80 T C -0.245 174.454 174.700 -0.002 0.000 1.054 80 T CA -0.944 61.168 62.100 0.019 0.000 1.015 80 T CB 2.722 71.650 68.868 0.100 0.000 1.167 80 T HN -0.092 nan 8.240 nan 0.000 0.526 81 V N 1.267 121.166 119.914 -0.025 0.000 2.577 81 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 81 V C -0.576 175.450 176.094 -0.114 0.000 1.042 81 V CA -0.819 61.439 62.300 -0.070 0.000 0.872 81 V CB 1.843 33.556 31.823 -0.184 0.000 0.998 81 V HN 0.790 nan 8.190 nan 0.000 0.423 82 K N 4.833 125.220 120.400 -0.022 0.000 2.259 82 K HA 0.780 5.099 4.320 -0.000 0.000 0.249 82 K C -1.461 174.880 176.600 -0.431 0.000 0.942 82 K CA -0.759 55.344 56.287 -0.308 0.000 0.816 82 K CB 2.668 34.951 32.500 -0.362 0.000 1.155 82 K HN 0.439 nan 8.250 nan 0.000 0.428 83 L N 1.984 122.762 121.223 -0.742 0.000 2.346 83 L HA 0.570 4.910 4.340 -0.000 0.000 0.276 83 L C -1.352 175.137 176.870 -0.635 0.000 1.006 83 L CA -0.817 53.719 54.840 -0.508 0.000 0.817 83 L CB 0.979 42.740 42.059 -0.496 0.000 1.272 83 L HN 0.550 nan 8.230 nan 0.000 0.421 84 W N 1.134 122.515 121.300 0.136 0.000 2.936 84 W HA 0.633 5.293 4.660 -0.000 0.000 0.338 84 W C -0.513 176.207 176.519 0.336 0.000 1.121 84 W CA -0.570 56.909 57.345 0.222 0.000 1.209 84 W CB 1.418 31.069 29.460 0.317 0.000 1.420 84 W HN 0.309 nan 8.180 nan 0.000 0.516 85 E N 1.478 121.919 120.200 0.402 0.000 2.224 85 E HA 0.218 4.568 4.350 -0.000 0.000 0.265 85 E C -1.028 175.406 176.600 -0.277 0.000 0.878 85 E CA -0.716 55.763 56.400 0.132 0.000 0.759 85 E CB 1.678 31.414 29.700 0.060 0.000 1.164 85 E HN 0.543 nan 8.360 nan 0.000 0.414 86 E N 3.193 122.851 120.200 -0.902 0.000 2.376 86 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 86 E C -0.994 175.236 176.600 -0.616 0.000 1.009 86 E CA -0.114 55.468 56.400 -1.363 0.000 0.902 86 E CB 0.682 29.373 29.700 -1.683 0.000 0.972 86 E HN 0.377 nan 8.360 nan 0.000 0.439 87 D N 6.431 126.529 120.400 -0.503 0.000 2.473 87 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 87 D C -1.680 174.477 176.300 -0.238 0.000 1.089 87 D CA -2.317 51.516 54.000 -0.279 0.000 0.883 87 D CB 1.218 41.896 40.800 -0.204 0.000 1.029 87 D HN 0.254 nan 8.370 nan 0.000 0.517 88 P HA -0.121 nan 4.420 nan 0.000 0.224 88 P C -0.245 177.000 177.300 -0.091 0.000 1.142 88 P CA 0.746 63.767 63.100 -0.131 0.000 0.778 88 P CB 0.352 31.992 31.700 -0.099 0.000 0.764 89 D N 0.080 120.425 120.400 -0.092 0.000 2.538 89 D HA 0.108 4.748 4.640 -0.000 0.000 0.234 89 D C 0.489 176.752 176.300 -0.063 0.000 1.191 89 D CA 0.388 54.349 54.000 -0.066 0.000 0.828 89 D CB 0.344 41.108 40.800 -0.059 0.000 0.981 89 D HN 0.289 nan 8.370 nan 0.000 0.490 90 Q N 0.354 120.112 119.800 -0.070 0.000 2.389 90 Q HA 0.268 4.608 4.340 -0.000 0.000 0.277 90 Q C -0.083 175.896 176.000 -0.036 0.000 1.082 90 Q CA -0.514 55.255 55.803 -0.057 0.000 0.810 90 Q CB 2.479 31.169 28.738 -0.080 0.000 1.374 90 Q HN 0.149 nan 8.270 nan 0.000 0.422 91 E N 1.330 121.519 120.200 -0.018 0.000 2.398 91 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 91 E C -0.459 176.148 176.600 0.012 0.000 1.046 91 E CA 0.040 56.439 56.400 -0.002 0.000 0.908 91 E CB 0.801 30.503 29.700 0.003 0.000 0.963 91 E HN 0.306 nan 8.360 nan 0.000 0.431 92 E N 0.363 120.580 120.200 0.028 0.000 2.383 92 E HA 0.022 4.372 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 -0.307 56.125 56.400 0.054 0.000 0.896 92 E CB 0.635 30.375 29.700 0.067 0.000 0.982 92 E HN 0.649 nan 8.360 nan 0.000 0.424 93 C N 1.454 120.791 119.300 0.061 0.000 4.933 93 C HA -0.200 4.260 4.460 -0.000 0.000 0.249 93 C C 2.097 177.117 174.990 0.050 0.000 1.406 93 C CA 0.920 59.967 59.018 0.048 0.000 1.505 93 C CB -2.827 24.929 27.740 0.027 0.000 1.870 93 C HN 0.912 nan 8.230 nan 0.000 0.651 94 S N 0.341 116.069 115.700 0.046 0.000 2.515 94 S HA 0.333 4.803 4.470 -0.000 0.000 0.231 94 S C 1.792 176.419 174.600 0.045 0.000 0.987 94 S CA 1.755 59.975 58.200 0.033 0.000 0.936 94 S CB -0.123 63.085 63.200 0.013 0.000 0.766 94 S HN 2.341 nan 8.310 nan 0.000 0.528 95 G N 2.073 110.919 108.800 0.075 0.000 2.184 95 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.264 95 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.264 95 G C 0.632 175.544 174.900 0.021 0.000 0.975 95 G CA 0.346 45.509 45.100 0.105 0.000 0.642 95 G HN 0.645 nan 8.290 nan 0.000 0.536 96 R N -0.663 119.824 120.500 -0.022 0.000 2.662 96 R HA 0.453 4.793 4.340 -0.000 0.000 0.396 96 R C 1.551 177.780 176.300 -0.119 0.000 1.096 96 R CA -0.120 55.934 56.100 -0.078 0.000 1.081 96 R CB 0.367 30.639 30.300 -0.046 0.000 1.382 96 R HN 0.249 nan 8.270 nan 0.000 0.580 97 R N -0.022 120.406 120.500 -0.120 0.000 2.254 97 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 97 R C -0.622 175.437 176.300 -0.401 0.000 0.957 97 R CA 0.606 56.603 56.100 -0.172 0.000 1.024 97 R CB 0.445 30.728 30.300 -0.028 0.000 0.952 97 R HN 0.111 nan 8.270 nan 0.000 0.484 98 W N 0.795 121.746 121.300 -0.583 0.000 2.554 98 W HA 0.371 5.031 4.660 -0.000 0.000 0.324 98 W C -1.191 175.104 176.519 -0.373 0.000 1.018 98 W CA -0.858 56.129 57.345 -0.596 0.000 1.243 98 W CB 1.151 29.892 29.460 -1.200 0.000 1.345 98 W HN -0.097 nan 8.180 nan 0.000 0.441 99 N N 2.909 121.622 118.700 0.021 0.000 2.455 99 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 99 N C -0.199 175.395 175.510 0.139 0.000 1.055 99 N CA -0.761 52.328 53.050 0.064 0.000 0.961 99 N CB 1.066 39.541 38.487 -0.020 0.000 1.121 99 N HN 0.255 nan 8.380 nan 0.000 0.476 100 K N 2.573 123.004 120.400 0.050 0.000 2.451 100 K HA 0.032 4.352 4.320 -0.000 0.000 0.280 100 K C 0.050 176.491 176.600 -0.266 0.000 1.020 100 K CA 0.179 56.221 56.287 -0.409 0.000 1.008 100 K CB 0.356 32.519 32.500 -0.562 0.000 0.917 100 K HN 0.620 nan 8.250 nan 0.000 0.478 101 L N 3.562 124.602 121.223 -0.304 0.000 2.590 101 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 101 L C 0.622 177.392 176.870 -0.166 0.000 1.099 101 L CA -0.317 54.436 54.840 -0.144 0.000 0.872 101 L CB 0.662 42.701 42.059 -0.034 0.000 1.088 101 L HN 0.784 nan 8.230 nan 0.000 0.479 102 C N -1.820 117.289 119.300 -0.318 0.000 3.037 102 C HA 0.463 4.923 4.460 -0.000 0.000 0.335 102 C C -1.252 173.515 174.990 -0.372 0.000 1.333 102 C CA -0.458 58.396 59.018 -0.273 0.000 1.211 102 C CB 1.369 28.981 27.740 -0.213 0.000 1.377 102 C HN 0.138 nan 8.230 nan 0.000 0.451 103 T N 2.858 117.243 114.554 -0.281 0.000 2.952 103 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 103 T C -1.296 173.265 174.700 -0.233 0.000 1.064 103 T CA -0.363 61.579 62.100 -0.263 0.000 1.008 103 T CB 1.243 70.000 68.868 -0.186 0.000 1.078 103 T HN 0.658 nan 8.240 nan 0.000 0.459 104 L N 4.213 125.279 121.223 -0.262 0.000 2.294 104 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 104 L C 0.902 177.703 176.870 -0.115 0.000 1.015 104 L CA -0.856 53.823 54.840 -0.269 0.000 0.831 104 L CB 0.849 42.559 42.059 -0.581 0.000 1.217 104 L HN 0.684 nan 8.230 nan 0.000 0.420 105 N N 0.475 119.146 118.700 -0.048 0.000 2.236 105 N HA -0.047 4.693 4.740 -0.000 0.000 0.196 105 N C 0.387 175.913 175.510 0.026 0.000 1.114 105 N CA -0.100 52.945 53.050 -0.007 0.000 0.859 105 N CB 0.338 38.820 38.487 -0.008 0.000 0.982 105 N HN 0.492 nan 8.380 nan 0.000 0.493 106 D N 1.144 121.583 120.400 0.065 0.000 2.203 106 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 106 D C 0.584 176.916 176.300 0.053 0.000 0.997 106 D CA 1.017 55.066 54.000 0.082 0.000 0.863 106 D CB -0.151 40.744 40.800 0.158 0.000 0.928 106 D HN 0.183 nan 8.370 nan 0.000 0.458 107 S N 0.029 115.760 115.700 0.052 0.000 2.549 107 S HA 0.059 4.529 4.470 -0.000 0.000 0.283 107 S C 0.869 175.474 174.600 0.009 0.000 1.320 107 S CA -0.496 57.717 58.200 0.022 0.000 1.058 107 S CB 0.452 63.662 63.200 0.017 0.000 0.882 107 S HN 0.252 nan 8.310 nan 0.000 0.498 108 K N 3.073 123.471 120.400 -0.002 0.000 2.399 108 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 108 K C 0.596 177.193 176.600 -0.005 0.000 1.023 108 K CA -0.502 55.784 56.287 -0.002 0.000 1.127 108 K CB 0.432 32.928 32.500 -0.005 0.000 0.856 108 K HN 0.484 nan 8.250 nan 0.000 0.514 109 G N 0.137 108.934 108.800 -0.005 0.000 2.672 109 G HA2 0.340 4.300 3.960 -0.000 0.000 0.292 109 G HA3 0.340 4.300 3.960 -0.000 0.000 0.292 109 G C -1.045 173.870 174.900 0.025 0.000 1.375 109 G CA -0.731 44.371 45.100 0.003 0.000 0.890 109 G HN 0.052 nan 8.290 nan 0.000 0.476 110 S N -0.964 114.766 115.700 0.050 0.000 2.569 110 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 110 S C 0.138 174.822 174.600 0.140 0.000 1.353 110 S CA 0.049 58.304 58.200 0.091 0.000 1.023 110 S CB 0.403 63.636 63.200 0.054 0.000 0.876 110 S HN 0.402 nan 8.310 nan 0.000 0.540 111 L N 1.558 122.837 121.223 0.094 0.000 2.329 111 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 111 L C -0.291 176.612 176.870 0.056 0.000 1.014 111 L CA -0.463 54.427 54.840 0.083 0.000 0.814 111 L CB 1.088 43.137 42.059 -0.016 0.000 1.257 111 L HN 0.733 nan 8.230 nan 0.000 0.424 112 Y N 0.015 120.342 120.300 0.046 0.000 2.498 112 Y HA 0.238 4.788 4.550 -0.000 0.000 0.259 112 Y C 1.058 176.967 175.900 0.015 0.000 1.086 112 Y CA -0.058 58.087 58.100 0.076 0.000 1.287 112 Y CB 1.088 39.707 38.460 0.266 0.000 1.146 112 Y HN 0.533 nan 8.280 nan 0.000 0.523 113 S N -0.650 115.145 115.700 0.158 0.000 2.550 113 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 113 S C -2.004 172.619 174.600 0.039 0.000 1.145 113 S CA -0.621 57.633 58.200 0.090 0.000 0.852 113 S CB 1.528 64.804 63.200 0.126 0.000 1.119 113 S HN -0.170 nan 8.310 nan 0.000 0.465 114 V N 4.371 124.301 119.914 0.027 0.000 2.752 114 V HA 0.708 4.828 4.120 -0.000 0.000 0.302 114 V C -1.946 174.171 176.094 0.038 0.000 1.133 114 V CA -0.499 61.800 62.300 -0.002 0.000 0.919 114 V CB 1.856 33.629 31.823 -0.083 0.000 1.026 114 V HN 0.851 nan 8.190 nan 0.000 0.429 115 K N 5.567 126.038 120.400 0.117 0.000 2.482 115 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 115 K C -1.018 175.797 176.600 0.358 0.000 0.936 115 K CA -0.394 56.054 56.287 0.269 0.000 0.791 115 K CB 2.151 34.897 32.500 0.410 0.000 1.213 115 K HN 0.531 nan 8.250 nan 0.000 0.428 116 F N 1.152 121.281 119.950 0.298 0.000 2.444 116 F HA 0.299 4.826 4.527 -0.000 0.000 0.331 116 F C 1.251 176.969 175.800 -0.138 0.000 1.167 116 F CA 0.119 58.218 58.000 0.165 0.000 1.262 116 F CB 0.661 39.765 39.000 0.174 0.000 1.196 116 F HN 0.570 nan 8.300 nan 0.000 0.583 117 A N 2.770 125.419 122.820 -0.286 0.000 2.252 117 A HA 0.641 4.961 4.320 -0.000 0.000 0.305 117 A C -2.504 174.791 177.584 -0.481 0.000 1.097 117 A CA -1.738 49.576 52.037 -1.205 0.000 0.849 117 A CB -0.229 17.803 19.000 -1.613 0.000 1.142 117 A HN 0.491 nan 8.150 nan 0.000 0.499 118 P HA 0.202 nan 4.420 nan 0.000 0.267 118 P C 0.733 177.970 177.300 -0.106 0.000 1.205 118 P CA 0.683 63.711 63.100 -0.120 0.000 0.765 118 P CB 0.838 32.559 31.700 0.035 0.000 0.828 119 A N 4.179 127.004 122.820 0.008 0.000 1.958 119 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 119 A C 1.702 179.295 177.584 0.014 0.000 1.178 119 A CA 1.866 53.922 52.037 0.032 0.000 0.642 119 A CB -1.621 17.309 19.000 -0.118 0.000 0.816 119 A HN 0.796 nan 8.150 nan 0.000 0.453 120 H N -0.702 118.310 119.070 -0.097 0.000 2.567 120 H HA 0.175 4.731 4.556 -0.000 0.000 0.281 120 H C 0.752 176.035 175.328 -0.076 0.000 1.055 120 H CA 1.078 57.065 56.048 -0.100 0.000 1.185 120 H CB -0.508 29.159 29.762 -0.158 0.000 1.325 120 H HN 0.503 nan 8.280 nan 0.000 0.622 121 L N -0.566 120.424 121.223 -0.388 0.000 3.217 121 L HA 0.350 4.690 4.340 -0.000 0.000 0.288 121 L C 0.892 177.656 176.870 -0.176 0.000 1.202 121 L CA 0.093 54.720 54.840 -0.355 0.000 1.027 121 L CB 0.847 42.605 42.059 -0.501 0.000 1.427 121 L HN 0.536 nan 8.230 nan 0.000 0.600 122 G N 0.897 109.670 108.800 -0.044 0.000 2.757 122 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.638 122 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.638 122 G C -0.808 173.930 174.900 -0.270 0.000 1.344 122 G CA -1.039 44.020 45.100 -0.068 0.000 0.855 122 G HN -0.049 nan 8.290 nan 0.000 0.537 123 L N 1.003 121.817 121.223 -0.681 0.000 2.530 123 L HA 0.557 4.896 4.340 -0.000 0.000 0.273 123 L C 0.783 177.590 176.870 -0.104 0.000 1.141 123 L CA 0.993 55.573 54.840 -0.435 0.000 0.905 123 L CB 0.629 42.380 42.059 -0.514 0.000 1.202 123 L HN 0.749 nan 8.230 nan 0.000 0.473 124 K N 3.494 123.983 120.400 0.148 0.000 2.509 124 K HA 0.896 5.216 4.320 -0.000 0.000 0.266 124 K C -1.637 175.192 176.600 0.382 0.000 0.987 124 K CA -0.819 55.589 56.287 0.202 0.000 0.868 124 K CB 2.067 34.536 32.500 -0.051 0.000 1.421 124 K HN 0.334 nan 8.250 nan 0.000 0.444 125 L N -1.466 120.019 121.223 0.437 0.000 2.940 125 L HA 0.902 5.242 4.340 -0.000 0.000 0.270 125 L C -1.942 175.214 176.870 0.475 0.000 1.030 125 L CA -0.717 54.368 54.840 0.407 0.000 0.928 125 L CB 1.339 43.435 42.059 0.063 0.000 1.506 125 L HN 0.626 nan 8.230 nan 0.000 0.405 126 A N -0.113 122.945 122.820 0.397 0.000 2.527 126 A HA 1.022 5.342 4.320 -0.000 0.000 0.293 126 A C -0.659 176.978 177.584 0.087 0.000 1.117 126 A CA -0.029 52.120 52.037 0.187 0.000 0.723 126 A CB 1.421 20.410 19.000 -0.018 0.000 1.313 126 A HN 2.085 nan 8.150 nan 0.000 0.411 127 C N -0.385 118.932 119.300 0.028 0.000 3.170 127 C HA 0.886 5.346 4.460 -0.000 0.000 0.319 127 C C -1.468 173.498 174.990 -0.040 0.000 1.260 127 C CA -0.806 58.219 59.018 0.012 0.000 1.374 127 C CB 0.461 28.230 27.740 0.048 0.000 1.739 127 C HN 1.380 nan 8.230 nan 0.000 0.479 128 L N 1.451 122.650 121.223 -0.040 0.000 2.472 128 L HA 0.952 5.292 4.340 -0.000 0.000 0.260 128 L C 0.066 176.853 176.870 -0.138 0.000 0.963 128 L CA 0.713 55.480 54.840 -0.121 0.000 0.829 128 L CB 2.034 44.024 42.059 -0.115 0.000 1.348 128 L HN 1.402 nan 8.230 nan 0.000 0.408 129 G N 2.288 110.905 108.800 -0.304 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 -0.005 174.512 174.900 -0.640 0.000 1.206 129 G CA 0.036 44.989 45.100 -0.245 0.000 0.809 129 G HN 0.633 nan 8.290 nan 0.000 0.592 130 N N 0.771 119.351 118.700 -0.199 0.000 2.188 130 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 130 N C 1.498 176.902 175.510 -0.177 0.000 1.018 130 N CA 1.443 54.412 53.050 -0.135 0.000 0.858 130 N CB 0.041 38.564 38.487 0.060 0.000 0.989 130 N HN 0.564 nan 8.380 nan 0.000 0.426 131 D N 0.351 120.663 120.400 -0.147 0.000 2.411 131 D HA -0.061 4.579 4.640 -0.000 0.000 0.226 131 D C 1.226 177.437 176.300 -0.148 0.000 0.988 131 D CA 0.849 54.783 54.000 -0.110 0.000 0.938 131 D CB -0.910 39.843 40.800 -0.078 0.000 0.883 131 D HN 0.266 nan 8.370 nan 0.000 0.525 132 G N 0.234 108.865 108.800 -0.281 0.000 2.258 132 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.274 132 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.274 132 G C 0.073 174.870 174.900 -0.172 0.000 1.021 132 G CA 0.460 45.408 45.100 -0.253 0.000 0.798 132 G HN 0.515 nan 8.290 nan 0.000 0.507 133 I N 0.234 120.695 120.570 -0.181 0.000 2.411 133 I HA 0.405 4.575 4.170 -0.000 0.000 0.284 133 I C 0.475 176.493 176.117 -0.165 0.000 1.012 133 I CA -0.939 60.276 61.300 -0.142 0.000 1.119 133 I CB 1.713 39.651 38.000 -0.104 0.000 1.261 133 I HN 0.146 nan 8.210 nan 0.000 0.448 134 L N 7.490 128.597 121.223 -0.194 0.000 2.380 134 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 134 L C -0.442 176.296 176.870 -0.220 0.000 1.138 134 L CA 0.012 54.716 54.840 -0.227 0.000 0.832 134 L CB 0.156 42.012 42.059 -0.339 0.000 1.124 134 L HN 0.626 nan 8.230 nan 0.000 0.454 135 R N 6.133 126.518 120.500 -0.192 0.000 2.628 135 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 135 R C -1.473 174.669 176.300 -0.263 0.000 0.980 135 R CA -0.863 55.078 56.100 -0.265 0.000 0.891 135 R CB 1.885 32.010 30.300 -0.292 0.000 1.188 135 R HN 0.611 nan 8.270 nan 0.000 0.450 136 L N 3.309 124.350 121.223 -0.302 0.000 2.317 136 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 136 L C -1.005 175.729 176.870 -0.228 0.000 1.024 136 L CA -0.901 53.877 54.840 -0.103 0.000 0.810 136 L CB 0.959 43.029 42.059 0.019 0.000 1.240 136 L HN 0.508 nan 8.230 nan 0.000 0.427 137 Y N 0.422 120.838 120.300 0.193 0.000 2.446 137 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 137 Y C -0.639 175.441 175.900 0.299 0.000 0.984 137 Y CA -0.813 57.441 58.100 0.258 0.000 1.058 137 Y CB 2.129 40.795 38.460 0.343 0.000 1.220 137 Y HN 0.487 nan 8.280 nan 0.000 0.455 138 D N 0.951 121.528 120.400 0.295 0.000 2.649 138 D HA 0.561 5.201 4.640 -0.000 0.000 0.249 138 D C -0.929 175.110 176.300 -0.435 0.000 1.112 138 D CA -0.567 53.407 54.000 -0.044 0.000 0.850 138 D CB 1.757 42.518 40.800 -0.065 0.000 1.399 138 D HN 0.596 nan 8.370 nan 0.000 0.503 139 A N 3.155 125.397 122.820 -0.965 0.000 3.126 139 A HA 0.217 4.537 4.320 -0.000 0.000 0.268 139 A C 1.468 178.692 177.584 -0.600 0.000 1.605 139 A CA -0.210 51.089 52.037 -1.230 0.000 1.305 139 A CB -0.860 17.167 19.000 -1.622 0.000 1.160 139 A HN 0.750 nan 8.150 nan 0.000 0.609 140 L N -0.266 120.725 121.223 -0.386 0.000 2.058 140 L HA -0.235 4.105 4.340 -0.000 0.000 0.226 140 L C 1.181 177.924 176.870 -0.211 0.000 1.089 140 L CA 1.479 56.178 54.840 -0.236 0.000 0.799 140 L CB -0.250 41.715 42.059 -0.157 0.000 0.900 140 L HN 0.577 nan 8.230 nan 0.000 0.442 141 E N -0.547 119.524 120.200 -0.216 0.000 2.028 141 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 141 E C -1.735 174.755 176.600 -0.184 0.000 0.962 141 E CA -1.776 54.529 56.400 -0.159 0.000 0.784 141 E CB 1.228 30.859 29.700 -0.115 0.000 1.114 141 E HN 0.043 nan 8.360 nan 0.000 0.414 142 P HA -0.218 nan 4.420 nan 0.000 0.225 142 P C 1.061 178.314 177.300 -0.079 0.000 1.141 142 P CA 1.111 64.119 63.100 -0.155 0.000 0.774 142 P CB 0.231 31.884 31.700 -0.079 0.000 0.760 143 S N -2.761 112.898 115.700 -0.069 0.000 2.421 143 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 143 S C 0.949 175.525 174.600 -0.040 0.000 1.035 143 S CA 0.410 58.587 58.200 -0.039 0.000 0.953 143 S CB -0.494 62.686 63.200 -0.034 0.000 0.810 143 S HN 0.011 nan 8.310 nan 0.000 0.497 144 D N 2.150 122.510 120.400 -0.067 0.000 2.494 144 D HA 0.278 4.918 4.640 -0.000 0.000 0.217 144 D C -0.175 176.088 176.300 -0.061 0.000 1.153 144 D CA -0.017 53.951 54.000 -0.054 0.000 0.954 144 D CB 0.758 41.520 40.800 -0.064 0.000 1.034 144 D HN 0.375 nan 8.370 nan 0.000 0.518 145 L N 2.109 123.342 121.223 0.016 0.000 2.873 145 L HA 0.112 4.452 4.340 -0.000 0.000 0.252 145 L C 1.640 178.683 176.870 0.287 0.000 1.266 145 L CA 0.346 55.270 54.840 0.140 0.000 1.111 145 L CB -0.267 41.894 42.059 0.170 0.000 1.440 145 L HN 0.078 nan 8.230 nan 0.000 0.427 146 R N -1.753 118.855 120.500 0.180 0.000 2.635 146 R HA 0.048 4.388 4.340 -0.000 0.000 0.241 146 R C 1.277 177.705 176.300 0.214 0.000 0.941 146 R CA -0.013 56.227 56.100 0.234 0.000 1.014 146 R CB 0.433 30.784 30.300 0.085 0.000 1.517 146 R HN 0.072 nan 8.270 nan 0.000 0.594 147 S N 1.368 117.075 115.700 0.011 0.000 3.870 147 S HA 0.019 4.489 4.470 -0.000 0.000 0.198 147 S C -0.799 173.698 174.600 -0.173 0.000 1.336 147 S CA -0.216 57.939 58.200 -0.074 0.000 1.049 147 S CB -0.461 62.658 63.200 -0.134 0.000 1.412 147 S HN 0.182 nan 8.310 nan 0.000 0.448 148 W N 2.619 123.903 121.300 -0.025 0.000 2.416 148 W HA 0.315 4.975 4.660 -0.000 0.000 0.318 148 W C 0.658 177.212 176.519 0.058 0.000 1.150 148 W CA -0.603 56.741 57.345 -0.001 0.000 1.392 148 W CB 0.314 29.734 29.460 -0.066 0.000 1.311 148 W HN 0.178 nan 8.180 nan 0.000 0.436 149 T N 3.838 118.507 114.554 0.193 0.000 2.918 149 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 149 T C -0.499 174.385 174.700 0.307 0.000 1.001 149 T CA -0.779 61.431 62.100 0.183 0.000 1.041 149 T CB 1.222 70.123 68.868 0.055 0.000 1.028 149 T HN 0.249 nan 8.240 nan 0.000 0.511 150 L N 1.878 123.222 121.223 0.202 0.000 2.255 150 L HA 0.283 4.623 4.340 -0.000 0.000 0.289 150 L C 1.042 177.871 176.870 -0.068 0.000 1.046 150 L CA -0.185 54.660 54.840 0.008 0.000 0.816 150 L CB 0.784 42.817 42.059 -0.043 0.000 1.197 150 L HN 0.738 nan 8.230 nan 0.000 0.427 151 T N 1.689 116.183 114.554 -0.100 0.000 2.978 151 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 151 T C 0.451 175.096 174.700 -0.092 0.000 1.063 151 T CA 0.745 62.806 62.100 -0.065 0.000 1.140 151 T CB 0.052 68.909 68.868 -0.018 0.000 0.886 151 T HN 0.556 nan 8.240 nan 0.000 0.470 152 S N -0.210 115.397 115.700 -0.156 0.000 2.567 152 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 152 S C -2.353 172.133 174.600 -0.191 0.000 1.152 152 S CA -0.825 57.288 58.200 -0.144 0.000 0.835 152 S CB 1.493 64.621 63.200 -0.120 0.000 1.115 152 S HN 0.241 nan 8.310 nan 0.000 0.459 153 E N 2.269 122.377 120.200 -0.153 0.000 2.278 153 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 153 E C -1.251 175.274 176.600 -0.126 0.000 0.890 153 E CA -0.689 55.620 56.400 -0.151 0.000 0.770 153 E CB 1.846 31.476 29.700 -0.116 0.000 1.212 153 E HN 0.477 nan 8.360 nan 0.000 0.415 154 M N 2.042 121.551 119.600 -0.152 0.000 2.393 154 M HA 0.371 4.851 4.480 -0.000 0.000 0.299 154 M C -0.820 175.434 176.300 -0.077 0.000 1.103 154 M CA -0.780 54.455 55.300 -0.108 0.000 0.910 154 M CB 2.151 34.634 32.600 -0.195 0.000 1.659 154 M HN 0.235 nan 8.290 nan 0.000 0.445 155 K N 1.849 122.242 120.400 -0.011 0.000 2.273 155 K HA 0.335 4.655 4.320 -0.000 0.000 0.287 155 K C 0.792 177.419 176.600 0.046 0.000 1.089 155 K CA -0.322 55.963 56.287 -0.002 0.000 0.909 155 K CB 1.204 33.708 32.500 0.007 0.000 1.123 155 K HN 0.406 nan 8.250 nan 0.000 0.473 156 V N 3.551 123.483 119.914 0.031 0.000 2.256 156 V HA -0.098 4.022 4.120 -0.000 0.000 0.240 156 V C 1.141 177.277 176.094 0.072 0.000 1.036 156 V CA 1.051 63.408 62.300 0.096 0.000 1.008 156 V CB -0.174 31.689 31.823 0.067 0.000 0.648 156 V HN 0.609 nan 8.190 nan 0.000 0.453 157 L N -0.412 120.840 121.223 0.049 0.000 2.360 157 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 157 L C 1.315 178.202 176.870 0.029 0.000 1.057 157 L CA 0.248 55.118 54.840 0.049 0.000 0.803 157 L CB 1.657 43.763 42.059 0.079 0.000 1.207 157 L HN 0.120 nan 8.230 nan 0.000 0.445 158 S N 1.829 117.544 115.700 0.026 0.000 2.502 158 S HA 0.339 4.809 4.470 -0.000 0.000 0.228 158 S C 0.595 175.206 174.600 0.018 0.000 1.061 158 S CA 0.046 58.257 58.200 0.018 0.000 0.935 158 S CB 0.321 63.530 63.200 0.016 0.000 0.809 158 S HN 0.472 nan 8.310 nan 0.000 0.510 159 I N 3.624 124.208 120.570 0.024 0.000 2.862 159 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 159 I C -2.657 173.486 176.117 0.043 0.000 1.339 159 I CA -1.698 59.618 61.300 0.027 0.000 1.002 159 I CB 1.572 39.586 38.000 0.023 0.000 1.618 159 I HN 0.120 nan 8.210 nan 0.000 0.593 160 P HA 0.302 nan 4.420 nan 0.000 0.274 160 P C -2.443 174.916 177.300 0.098 0.000 1.291 160 P CA -1.040 62.110 63.100 0.083 0.000 0.815 160 P CB -0.068 31.683 31.700 0.085 0.000 0.897 161 P HA 0.085 nan 4.420 nan 0.000 0.267 161 P C 0.898 178.240 177.300 0.069 0.000 1.209 161 P CA -0.038 63.148 63.100 0.144 0.000 0.763 161 P CB 0.444 32.312 31.700 0.280 0.000 0.816 162 A N 3.382 126.195 122.820 -0.012 0.000 2.292 162 A HA -0.095 4.225 4.320 -0.000 0.000 0.205 162 A C 0.740 178.248 177.584 -0.127 0.000 1.243 162 A CA 0.865 52.873 52.037 -0.048 0.000 0.783 162 A CB -0.840 18.139 19.000 -0.035 0.000 0.760 162 A HN 0.519 nan 8.150 nan 0.000 0.498 163 N N 0.652 119.167 118.700 -0.307 0.000 2.646 163 N HA 0.131 4.871 4.740 -0.000 0.000 0.303 163 N C -1.499 173.631 175.510 -0.632 0.000 1.921 163 N CA -0.124 52.686 53.050 -0.400 0.000 0.872 163 N CB 0.402 38.675 38.487 -0.357 0.000 1.327 163 N HN 0.415 nan 8.380 nan 0.000 0.492 164 H N 0.758 119.831 119.070 0.006 0.000 3.013 164 H HA 0.237 4.793 4.556 -0.000 0.000 0.326 164 H C 1.116 176.451 175.328 0.012 0.000 0.973 164 H CA -0.413 55.638 56.048 0.005 0.000 1.369 164 H CB 1.845 31.606 29.762 -0.002 0.000 1.598 164 H HN 0.036 nan 8.280 nan 0.000 0.518 165 L N 1.603 122.895 121.223 0.115 0.000 2.313 165 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 165 L C 1.230 178.158 176.870 0.096 0.000 1.119 165 L CA 0.770 55.660 54.840 0.083 0.000 0.809 165 L CB 0.026 42.120 42.059 0.058 0.000 0.933 165 L HN 0.478 nan 8.230 nan 0.000 0.449 166 Q N 0.329 120.183 119.800 0.089 0.000 2.780 166 Q HA 0.170 4.510 4.340 -0.000 0.000 0.234 166 Q C -0.560 175.413 176.000 -0.045 0.000 1.355 166 Q CA 0.065 55.884 55.803 0.027 0.000 0.919 166 Q CB 0.047 28.783 28.738 -0.003 0.000 1.645 166 Q HN 0.050 nan 8.270 nan 0.000 0.568 167 S N 1.749 117.415 115.700 -0.056 0.000 2.538 167 S HA 0.507 4.977 4.470 -0.000 0.000 0.288 167 S C -1.252 173.053 174.600 -0.492 0.000 1.108 167 S CA -0.767 57.272 58.200 -0.269 0.000 0.971 167 S CB 1.622 64.772 63.200 -0.085 0.000 1.041 167 S HN 0.524 nan 8.310 nan 0.000 0.483 168 D N 0.930 120.750 120.400 -0.967 0.000 2.859 168 D HA 0.616 5.256 4.640 -0.000 0.000 0.223 168 D C -1.666 173.862 176.300 -1.287 0.000 1.218 168 D CA -0.194 53.302 54.000 -0.841 0.000 0.850 168 D CB 1.551 42.141 40.800 -0.349 0.000 1.656 168 D HN 0.333 nan 8.370 nan 0.000 0.484 169 F N 0.459 120.251 119.950 -0.263 0.000 2.591 169 F HA 0.561 5.088 4.527 -0.000 0.000 0.309 169 F C -0.346 175.433 175.800 -0.035 0.000 1.098 169 F CA -0.705 57.200 58.000 -0.159 0.000 0.937 169 F CB 1.703 40.588 39.000 -0.191 0.000 1.250 169 F HN 0.198 nan 8.300 nan 0.000 0.447 170 C N 2.672 122.048 119.300 0.128 0.000 2.994 170 C HA 0.836 5.296 4.460 -0.000 0.000 0.305 170 C C -0.680 174.354 174.990 0.074 0.000 1.251 170 C CA -1.096 57.983 59.018 0.101 0.000 1.478 170 C CB 1.892 29.669 27.740 0.063 0.000 1.922 170 C HN 0.719 nan 8.230 nan 0.000 0.472 171 L N 1.406 122.675 121.223 0.077 0.000 2.333 171 L HA 0.865 5.205 4.340 -0.000 0.000 0.263 171 L C -0.275 176.656 176.870 0.103 0.000 1.014 171 L CA -0.204 54.657 54.840 0.035 0.000 0.820 171 L CB 2.023 44.070 42.059 -0.020 0.000 1.352 171 L HN 0.723 nan 8.230 nan 0.000 0.421 172 S N 0.196 115.954 115.700 0.096 0.000 2.561 172 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 172 S C -1.781 172.975 174.600 0.261 0.000 1.107 172 S CA -0.649 57.702 58.200 0.252 0.000 0.969 172 S CB 0.524 63.922 63.200 0.328 0.000 1.150 172 S HN 0.434 nan 8.310 nan 0.000 0.451 173 W N 2.777 124.166 121.300 0.147 0.000 2.183 173 W HA 0.505 5.165 4.660 -0.000 0.000 0.348 173 W C 0.892 177.272 176.519 -0.231 0.000 1.257 173 W CA -0.504 56.831 57.345 -0.015 0.000 1.324 173 W CB 0.450 29.902 29.460 -0.012 0.000 1.144 173 W HN 0.715 nan 8.180 nan 0.000 0.622 174 C N 5.034 124.055 119.300 -0.465 0.000 2.464 174 C HA 0.236 4.696 4.460 -0.000 0.000 0.370 174 C C -0.860 173.899 174.990 -0.387 0.000 1.267 174 C CA -1.838 56.420 59.018 -1.266 0.000 1.781 174 C CB -0.338 26.425 27.740 -1.628 0.000 2.431 174 C HN 0.477 nan 8.230 nan 0.000 0.556 175 P HA -0.058 nan 4.420 nan 0.000 0.218 175 P C 0.726 177.983 177.300 -0.071 0.000 1.149 175 P CA 0.771 63.847 63.100 -0.041 0.000 0.817 175 P CB -0.088 31.623 31.700 0.019 0.000 0.785 176 S N -0.038 115.592 115.700 -0.116 0.000 2.810 176 S HA -0.161 4.309 4.470 -0.000 0.000 0.329 176 S C 1.485 175.918 174.600 -0.279 0.000 1.231 176 S CA -0.047 58.082 58.200 -0.118 0.000 1.042 176 S CB -0.020 63.152 63.200 -0.046 0.000 0.756 176 S HN 0.077 nan 8.310 nan 0.000 0.504 177 R N 3.490 123.692 120.500 -0.496 0.000 2.140 177 R HA 0.119 4.459 4.340 -0.000 0.000 0.213 177 R C 0.288 175.987 176.300 -1.001 0.000 1.059 177 R CA 1.002 56.434 56.100 -1.113 0.000 1.000 177 R CB -0.024 29.581 30.300 -1.159 0.000 0.910 177 R HN 0.719 nan 8.270 nan 0.000 0.455 178 F N 0.430 120.273 119.950 -0.178 0.000 2.925 178 F HA 0.388 4.915 4.527 -0.000 0.000 0.302 178 F C -0.140 175.653 175.800 -0.011 0.000 1.189 178 F CA -0.467 57.490 58.000 -0.072 0.000 1.346 178 F CB 0.953 39.930 39.000 -0.038 0.000 0.954 178 F HN -0.134 nan 8.300 nan 0.000 0.506 179 S N 1.282 117.027 115.700 0.074 0.000 2.546 179 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 179 S C -2.803 171.856 174.600 0.098 0.000 1.121 179 S CA -1.583 56.681 58.200 0.106 0.000 0.887 179 S CB 1.420 64.677 63.200 0.096 0.000 1.094 179 S HN -0.029 nan 8.310 nan 0.000 0.474 180 P HA 0.054 nan 4.420 nan 0.000 0.265 180 P C -0.365 176.996 177.300 0.102 0.000 1.193 180 P CA -0.015 63.152 63.100 0.112 0.000 0.765 180 P CB 0.175 31.944 31.700 0.115 0.000 0.823 181 E N 3.901 124.166 120.200 0.108 0.000 2.765 181 E HA -0.075 4.275 4.350 -0.000 0.000 0.256 181 E C -0.282 176.390 176.600 0.120 0.000 0.935 181 E CA 0.489 56.957 56.400 0.114 0.000 0.954 181 E CB 0.116 29.882 29.700 0.109 0.000 0.908 181 E HN 0.437 nan 8.360 nan 0.000 0.500 182 K N 2.678 123.134 120.400 0.094 0.000 2.625 182 K HA 0.489 4.809 4.320 -0.000 0.000 0.284 182 K C -1.631 174.926 176.600 -0.072 0.000 0.984 182 K CA -0.991 55.327 56.287 0.051 0.000 0.865 182 K CB 0.741 33.288 32.500 0.080 0.000 1.468 182 K HN 0.308 nan 8.250 nan 0.000 0.407 183 L N -2.127 119.089 121.223 -0.012 0.000 2.465 183 L HA 0.900 5.240 4.340 -0.000 0.000 0.257 183 L C -1.238 175.775 176.870 0.239 0.000 0.988 183 L CA -0.788 54.021 54.840 -0.053 0.000 0.827 183 L CB 1.706 43.395 42.059 -0.618 0.000 1.397 183 L HN 0.888 nan 8.230 nan 0.000 0.410 184 A N 1.543 124.577 122.820 0.356 0.000 2.295 184 A HA 0.939 5.259 4.320 -0.000 0.000 0.318 184 A C -0.751 176.896 177.584 0.105 0.000 1.134 184 A CA -0.606 51.591 52.037 0.268 0.000 0.827 184 A CB 1.426 20.573 19.000 0.245 0.000 1.136 184 A HN 0.924 nan 8.150 nan 0.000 0.493 185 V N 1.514 121.478 119.914 0.084 0.000 2.733 185 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 185 V C -0.104 175.998 176.094 0.013 0.000 1.084 185 V CA -0.333 61.995 62.300 0.047 0.000 0.905 185 V CB 1.967 33.835 31.823 0.075 0.000 1.010 185 V HN 1.167 nan 8.190 nan 0.000 0.424 186 S N 2.947 118.643 115.700 -0.007 0.000 2.472 186 S HA 0.922 5.392 4.470 -0.000 0.000 0.303 186 S C -0.372 174.214 174.600 -0.023 0.000 1.099 186 S CA -0.176 57.978 58.200 -0.077 0.000 1.077 186 S CB 2.026 65.141 63.200 -0.142 0.000 1.031 186 S HN 1.673 nan 8.310 nan 0.000 0.487 187 A N 3.701 126.479 122.820 -0.069 0.000 2.745 187 A HA 0.681 5.001 4.320 -0.000 0.000 0.301 187 A C 0.325 177.775 177.584 -0.223 0.000 1.188 187 A CA -0.698 51.306 52.037 -0.055 0.000 0.746 187 A CB -0.657 18.463 19.000 0.199 0.000 1.207 187 A HN 1.366 nan 8.150 nan 0.000 0.432 188 L N -0.218 120.757 121.223 -0.413 0.000 5.850 188 L HA -0.354 3.986 4.340 -0.000 0.000 0.053 188 L C 1.895 178.624 176.870 -0.235 0.000 2.960 188 L CA 1.686 56.327 54.840 -0.331 0.000 1.381 188 L CB -1.004 40.901 42.059 -0.255 0.000 3.034 188 L HN 0.679 nan 8.230 nan 0.000 1.055 189 E N -0.071 120.027 120.200 -0.171 0.000 2.250 189 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 189 E C 0.414 176.932 176.600 -0.136 0.000 0.986 189 E CA 0.247 56.572 56.400 -0.124 0.000 0.849 189 E CB 0.107 29.759 29.700 -0.079 0.000 0.797 189 E HN 0.318 nan 8.360 nan 0.000 0.482 190 Q N 0.188 119.907 119.800 -0.136 0.000 2.382 190 Q HA 0.456 4.796 4.340 -0.000 0.000 0.229 190 Q C -0.522 175.354 176.000 -0.207 0.000 1.006 190 Q CA -0.026 55.698 55.803 -0.131 0.000 0.916 190 Q CB 1.640 30.332 28.738 -0.076 0.000 1.235 190 Q HN 0.053 nan 8.270 nan 0.000 0.512 191 A N 2.242 124.937 122.820 -0.208 0.000 2.497 191 A HA 0.576 4.896 4.320 -0.000 0.000 0.280 191 A C -0.774 176.710 177.584 -0.168 0.000 1.065 191 A CA -0.650 51.242 52.037 -0.242 0.000 0.781 191 A CB 0.563 19.297 19.000 -0.443 0.000 1.289 191 A HN 0.672 nan 8.150 nan 0.000 0.415 192 I N -0.198 120.320 120.570 -0.086 0.000 2.785 192 I HA 0.813 4.983 4.170 -0.000 0.000 0.302 192 I C -1.260 174.849 176.117 -0.015 0.000 1.069 192 I CA -1.334 59.916 61.300 -0.083 0.000 1.045 192 I CB 2.034 39.972 38.000 -0.103 0.000 1.236 192 I HN 0.458 nan 8.210 nan 0.000 0.429 193 I N 4.195 124.729 120.570 -0.062 0.000 2.412 193 I HA 0.401 4.570 4.170 -0.000 0.000 0.296 193 I C -1.155 174.949 176.117 -0.021 0.000 0.987 193 I CA -0.609 60.734 61.300 0.072 0.000 1.180 193 I CB 1.599 39.656 38.000 0.094 0.000 1.340 193 I HN 0.508 nan 8.210 nan 0.000 0.455 194 Y N 4.003 124.344 120.300 0.068 0.000 2.446 194 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 194 Y C -0.016 175.923 175.900 0.065 0.000 1.055 194 Y CA -0.521 57.600 58.100 0.035 0.000 1.101 194 Y CB 1.775 40.209 38.460 -0.042 0.000 1.221 194 Y HN 0.453 nan 8.280 nan 0.000 0.460 195 Q N 1.799 121.726 119.800 0.211 0.000 2.359 195 Q HA 0.489 4.829 4.340 -0.000 0.000 0.274 195 Q C -1.279 174.818 176.000 0.162 0.000 1.074 195 Q CA -1.326 54.583 55.803 0.176 0.000 0.810 195 Q CB 1.902 30.739 28.738 0.167 0.000 1.342 195 Q HN 0.642 nan 8.270 nan 0.000 0.427 196 R N 0.979 121.561 120.500 0.136 0.000 2.442 196 R HA 0.417 4.757 4.340 -0.000 0.000 0.291 196 R C -0.057 176.339 176.300 0.161 0.000 1.069 196 R CA 0.678 56.844 56.100 0.109 0.000 1.022 196 R CB 0.729 31.087 30.300 0.096 0.000 0.976 196 R HN 0.696 nan 8.270 nan 0.000 0.443 197 G N 1.800 110.726 108.800 0.209 0.000 2.537 197 G HA2 0.158 4.117 3.960 -0.000 0.000 0.297 197 G HA3 0.158 4.117 3.960 -0.000 0.000 0.297 197 G C -0.159 174.839 174.900 0.165 0.000 1.310 197 G CA -0.591 44.679 45.100 0.283 0.000 1.027 197 G HN 0.650 nan 8.290 nan 0.000 0.505 198 K N -0.108 120.369 120.400 0.128 0.000 2.283 198 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 198 K C 1.340 177.992 176.600 0.087 0.000 1.048 198 K CA 1.280 57.619 56.287 0.087 0.000 0.948 198 K CB 0.140 32.676 32.500 0.061 0.000 0.742 198 K HN 0.638 nan 8.250 nan 0.000 0.458 199 D N -0.127 120.347 120.400 0.123 0.000 2.324 199 D HA -0.005 4.634 4.640 -0.000 0.000 0.235 199 D C 0.951 177.300 176.300 0.082 0.000 1.095 199 D CA 0.579 54.643 54.000 0.107 0.000 0.871 199 D CB 0.020 40.906 40.800 0.143 0.000 0.906 199 D HN 0.230 nan 8.370 nan 0.000 0.522 200 G N 0.825 109.669 108.800 0.072 0.000 2.187 200 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 200 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 200 G C 0.043 174.941 174.900 -0.003 0.000 1.000 200 G CA 0.492 45.613 45.100 0.035 0.000 0.718 200 G HN 0.470 nan 8.290 nan 0.000 0.519 201 K N -0.669 119.707 120.400 -0.039 0.000 2.267 201 K HA 0.707 5.027 4.320 -0.000 0.000 0.246 201 K C 0.437 176.795 176.600 -0.403 0.000 0.954 201 K CA -1.045 55.131 56.287 -0.186 0.000 0.824 201 K CB 1.738 34.128 32.500 -0.183 0.000 1.167 201 K HN 0.097 nan 8.250 nan 0.000 0.431 202 L N 3.181 124.215 121.223 -0.314 0.000 2.371 202 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 202 L C 0.017 176.688 176.870 -0.333 0.000 1.124 202 L CA -0.365 54.359 54.840 -0.193 0.000 0.816 202 L CB 0.267 42.314 42.059 -0.021 0.000 1.129 202 L HN 0.474 nan 8.230 nan 0.000 0.448 203 H N 1.471 120.648 119.070 0.179 0.000 2.821 203 H HA 0.328 4.884 4.556 -0.000 0.000 0.373 203 H C -0.821 174.463 175.328 -0.073 0.000 1.165 203 H CA -0.747 55.345 56.048 0.072 0.000 1.154 203 H CB 2.375 32.157 29.762 0.034 0.000 1.765 203 H HN 0.192 nan 8.280 nan 0.000 0.549 204 V N 1.839 121.679 119.914 -0.124 0.000 2.427 204 V HA 0.144 4.264 4.120 -0.000 0.000 0.268 204 V C 1.113 177.118 176.094 -0.148 0.000 1.046 204 V CA 0.216 62.277 62.300 -0.398 0.000 0.970 204 V CB 0.635 32.207 31.823 -0.418 0.000 1.001 204 V HN 0.967 nan 8.190 nan 0.000 0.476 205 A N 4.112 126.867 122.820 -0.107 0.000 2.267 205 A HA 0.805 5.125 4.320 -0.000 0.000 0.213 205 A C 0.833 178.404 177.584 -0.022 0.000 1.192 205 A CA 0.714 52.742 52.037 -0.016 0.000 0.851 205 A CB 0.164 19.197 19.000 0.055 0.000 0.881 205 A HN 1.387 nan 8.150 nan 0.000 0.494 206 A N -0.986 121.794 122.820 -0.067 0.000 2.441 206 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 206 A C -1.470 176.059 177.584 -0.092 0.000 0.992 206 A CA -0.771 51.233 52.037 -0.055 0.000 0.603 206 A CB 0.431 19.420 19.000 -0.019 0.000 1.385 206 A HN 0.091 nan 8.150 nan 0.000 0.470 207 K N 0.061 120.411 120.400 -0.082 0.000 2.469 207 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 207 K C -1.386 175.138 176.600 -0.126 0.000 0.939 207 K CA -0.613 55.610 56.287 -0.107 0.000 0.812 207 K CB 2.191 34.645 32.500 -0.076 0.000 1.301 207 K HN 0.510 nan 8.250 nan 0.000 0.433 208 L N 4.376 125.462 121.223 -0.228 0.000 2.407 208 L HA 0.288 4.628 4.340 -0.000 0.000 0.261 208 L C -1.972 174.865 176.870 -0.054 0.000 1.108 208 L CA -1.814 52.782 54.840 -0.408 0.000 0.995 208 L CB 0.078 41.502 42.059 -1.058 0.000 1.349 208 L HN 0.290 nan 8.230 nan 0.000 0.423 209 P HA 0.140 nan 4.420 nan 0.000 0.270 209 P C 0.757 178.169 177.300 0.187 0.000 1.223 209 P CA 0.534 63.721 63.100 0.147 0.000 0.785 209 P CB 1.677 33.428 31.700 0.086 0.000 0.923 210 G N 0.432 109.286 108.800 0.089 0.000 2.316 210 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.203 210 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.203 210 G C -0.217 174.619 174.900 -0.107 0.000 0.999 210 G CA -0.368 44.712 45.100 -0.033 0.000 0.649 210 G HN 0.672 nan 8.290 nan 0.000 0.489 211 H N 1.348 120.426 119.070 0.014 0.000 2.929 211 H HA 0.502 5.058 4.556 -0.000 0.000 0.317 211 H C 0.870 176.170 175.328 -0.047 0.000 1.031 211 H CA 0.708 56.741 56.048 -0.024 0.000 1.466 211 H CB 0.874 30.609 29.762 -0.046 0.000 1.482 211 H HN 0.221 nan 8.280 nan 0.000 0.561 212 K N 2.140 122.554 120.400 0.022 0.000 2.681 212 K HA 0.271 4.591 4.320 -0.000 0.000 0.211 212 K C -0.129 176.455 176.600 -0.027 0.000 1.075 212 K CA -0.124 56.156 56.287 -0.012 0.000 1.141 212 K CB 0.679 33.158 32.500 -0.034 0.000 0.896 212 K HN 0.488 nan 8.250 nan 0.000 0.470 213 S N -0.408 115.279 115.700 -0.023 0.000 2.764 213 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 213 S C -1.679 172.867 174.600 -0.090 0.000 1.235 213 S CA -0.775 57.387 58.200 -0.064 0.000 1.081 213 S CB 0.113 63.267 63.200 -0.078 0.000 1.319 213 S HN 0.129 nan 8.310 nan 0.000 0.492 214 L N 2.306 123.450 121.223 -0.133 0.000 2.331 214 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 214 L C -0.420 176.338 176.870 -0.188 0.000 1.106 214 L CA -0.243 54.490 54.840 -0.178 0.000 0.824 214 L CB 0.620 42.563 42.059 -0.193 0.000 1.142 214 L HN 0.497 nan 8.230 nan 0.000 0.443 215 I N 4.678 125.124 120.570 -0.206 0.000 2.308 215 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 215 I C 1.047 177.058 176.117 -0.176 0.000 1.078 215 I CA -0.387 60.796 61.300 -0.194 0.000 1.292 215 I CB 0.791 38.628 38.000 -0.271 0.000 1.423 215 I HN 0.650 nan 8.210 nan 0.000 0.493 216 R N 2.858 123.250 120.500 -0.179 0.000 2.153 216 R HA 0.131 4.471 4.340 -0.000 0.000 0.218 216 R C 0.588 176.888 176.300 -0.001 0.000 1.072 216 R CA 0.366 56.395 56.100 -0.119 0.000 0.990 216 R CB -0.131 30.001 30.300 -0.281 0.000 0.889 216 R HN 0.587 nan 8.270 nan 0.000 0.452 217 S N -0.402 115.285 115.700 -0.021 0.000 2.547 217 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 217 S C -1.426 173.183 174.600 0.016 0.000 1.150 217 S CA -0.863 57.355 58.200 0.030 0.000 0.850 217 S CB 1.121 64.357 63.200 0.061 0.000 1.118 217 S HN 0.206 nan 8.310 nan 0.000 0.461 218 I N 0.483 121.086 120.570 0.054 0.000 2.787 218 I HA 0.847 5.017 4.170 -0.000 0.000 0.294 218 I C -1.166 175.044 176.117 0.156 0.000 1.365 218 I CA -0.547 60.795 61.300 0.070 0.000 1.029 218 I CB 2.078 40.091 38.000 0.022 0.000 1.313 218 I HN 0.698 nan 8.210 nan 0.000 0.431 219 S N 3.935 119.774 115.700 0.231 0.000 2.543 219 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 219 S C -1.469 173.442 174.600 0.518 0.000 1.148 219 S CA -0.606 57.824 58.200 0.383 0.000 0.914 219 S CB 1.709 65.160 63.200 0.418 0.000 1.096 219 S HN 0.855 nan 8.310 nan 0.000 0.471 220 W N 3.183 124.642 121.300 0.266 0.000 2.238 220 W HA 0.622 5.282 4.660 -0.000 0.000 0.321 220 W C 0.176 176.662 176.519 -0.054 0.000 1.293 220 W CA -0.303 57.126 57.345 0.140 0.000 1.204 220 W CB 1.325 30.858 29.460 0.122 0.000 1.167 220 W HN 1.019 nan 8.180 nan 0.000 0.553 221 A N 7.469 130.190 122.820 -0.166 0.000 2.304 221 A HA 0.575 4.895 4.320 -0.000 0.000 0.301 221 A C -2.399 175.031 177.584 -0.256 0.000 1.132 221 A CA -1.557 49.968 52.037 -0.853 0.000 0.819 221 A CB 0.427 18.101 19.000 -2.210 0.000 1.094 221 A HN 0.351 nan 8.150 nan 0.000 0.492 222 P HA 0.084 nan 4.420 nan 0.000 0.266 222 P C 0.126 177.345 177.300 -0.135 0.000 1.215 222 P CA 0.311 63.360 63.100 -0.085 0.000 0.763 222 P CB 0.713 32.389 31.700 -0.039 0.000 0.806 223 S N 3.249 118.899 115.700 -0.084 0.000 2.704 223 S HA 0.245 4.715 4.470 -0.000 0.000 0.241 223 S C 0.454 174.991 174.600 -0.104 0.000 1.264 223 S CA -0.602 57.511 58.200 -0.144 0.000 1.236 223 S CB -1.015 62.119 63.200 -0.111 0.000 0.928 223 S HN 0.294 nan 8.310 nan 0.000 0.492 224 I N 2.288 122.817 120.570 -0.069 0.000 2.587 224 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 224 I C 1.544 177.631 176.117 -0.051 0.000 1.134 224 I CA 0.914 62.202 61.300 -0.021 0.000 1.410 224 I CB 0.004 38.005 38.000 0.001 0.000 1.392 224 I HN 0.667 nan 8.210 nan 0.000 0.545 225 G N 5.689 114.472 108.800 -0.028 0.000 2.454 225 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 225 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 225 G C 0.494 175.366 174.900 -0.047 0.000 1.138 225 G CA -0.333 44.754 45.100 -0.022 0.000 0.667 225 G HN 0.553 nan 8.290 nan 0.000 0.512 226 R N -0.132 120.233 120.500 -0.225 0.000 2.577 226 R HA 0.504 4.844 4.340 -0.000 0.000 0.269 226 R C 1.127 177.271 176.300 -0.259 0.000 1.084 226 R CA 0.145 55.941 56.100 -0.507 0.000 1.163 226 R CB 0.204 29.768 30.300 -1.226 0.000 1.100 226 R HN 0.633 nan 8.270 nan 0.000 0.547 227 W N -0.258 120.970 121.300 -0.119 0.000 3.107 227 W HA 0.219 4.879 4.660 -0.000 0.000 0.293 227 W C -0.393 176.198 176.519 0.120 0.000 1.239 227 W CA -0.588 56.780 57.345 0.038 0.000 1.653 227 W CB -0.083 29.442 29.460 0.109 0.000 1.068 227 W HN 0.458 nan 8.180 nan 0.000 0.615 228 Y N -0.020 120.065 120.300 -0.359 0.000 2.654 228 Y HA 0.746 5.296 4.550 -0.000 0.000 0.327 228 Y C 0.237 176.106 175.900 -0.052 0.000 1.122 228 Y CA -1.899 56.109 58.100 -0.153 0.000 1.227 228 Y CB 0.218 38.505 38.460 -0.288 0.000 1.370 228 Y HN -0.220 nan 8.280 nan 0.000 0.528 229 Q N 1.094 121.025 119.800 0.218 0.000 2.348 229 Q HA 0.612 4.952 4.340 -0.000 0.000 0.271 229 Q C -1.443 174.614 176.000 0.096 0.000 1.067 229 Q CA -0.755 55.157 55.803 0.181 0.000 0.839 229 Q CB 2.933 31.917 28.738 0.409 0.000 1.354 229 Q HN 0.820 nan 8.270 nan 0.000 0.447 230 L N 3.160 124.347 121.223 -0.060 0.000 2.409 230 L HA 0.615 4.955 4.340 -0.000 0.000 0.272 230 L C -0.359 176.394 176.870 -0.196 0.000 0.980 230 L CA -0.807 53.999 54.840 -0.057 0.000 0.826 230 L CB 1.745 43.824 42.059 0.033 0.000 1.268 230 L HN 0.568 nan 8.230 nan 0.000 0.407 231 I N 0.332 120.822 120.570 -0.135 0.000 2.545 231 I HA 0.918 5.088 4.170 -0.000 0.000 0.292 231 I C -0.591 175.639 176.117 0.188 0.000 1.040 231 I CA -0.611 60.647 61.300 -0.070 0.000 1.068 231 I CB 2.130 39.847 38.000 -0.471 0.000 1.251 231 I HN 0.585 nan 8.210 nan 0.000 0.424 232 A N 4.030 127.022 122.820 0.285 0.000 2.337 232 A HA 0.908 5.228 4.320 -0.000 0.000 0.331 232 A C -0.116 177.520 177.584 0.087 0.000 1.137 232 A CA -0.451 51.663 52.037 0.128 0.000 0.807 232 A CB 1.484 20.413 19.000 -0.119 0.000 1.250 232 A HN 0.906 nan 8.150 nan 0.000 0.468 233 T N -1.293 113.319 114.554 0.096 0.000 2.916 233 T HA 0.666 5.016 4.350 -0.000 0.000 0.298 233 T C -0.186 174.539 174.700 0.042 0.000 1.031 233 T CA -0.004 62.153 62.100 0.094 0.000 0.993 233 T CB 1.578 70.588 68.868 0.237 0.000 1.045 233 T HN 1.402 nan 8.240 nan 0.000 0.454 234 G N 1.156 109.950 108.800 -0.011 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 -0.045 174.803 174.900 -0.086 0.000 1.137 234 G CA -0.576 44.486 45.100 -0.064 0.000 0.984 234 G HN 1.041 nan 8.290 nan 0.000 0.462 235 C N 2.643 121.910 119.300 -0.056 0.000 2.347 235 C HA 0.487 4.947 4.460 -0.000 0.000 0.366 235 C C 2.088 176.965 174.990 -0.189 0.000 1.241 235 C CA -0.598 58.379 59.018 -0.069 0.000 2.360 235 C CB 1.480 29.252 27.740 0.055 0.000 2.290 235 C HN 0.879 nan 8.230 nan 0.000 0.587 236 K N 0.545 120.818 120.400 -0.210 0.000 2.296 236 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 236 K C 1.012 177.514 176.600 -0.163 0.000 1.048 236 K CA 1.824 57.954 56.287 -0.262 0.000 0.966 236 K CB -0.150 32.204 32.500 -0.244 0.000 0.754 236 K HN 0.851 nan 8.250 nan 0.000 0.466 237 D N -0.485 119.849 120.400 -0.111 0.000 2.371 237 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 237 D C 0.899 177.157 176.300 -0.071 0.000 1.049 237 D CA 0.785 54.737 54.000 -0.079 0.000 0.907 237 D CB -0.115 40.646 40.800 -0.065 0.000 0.891 237 D HN 0.330 nan 8.370 nan 0.000 0.531 238 G N -0.100 108.648 108.800 -0.088 0.000 2.137 238 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 238 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 238 G C -0.016 174.870 174.900 -0.024 0.000 1.002 238 G CA -0.182 44.888 45.100 -0.050 0.000 0.702 238 G HN 0.488 nan 8.290 nan 0.000 0.515 239 R N -0.726 119.740 120.500 -0.057 0.000 2.621 239 R HA 0.645 4.985 4.340 -0.000 0.000 0.292 239 R C 0.121 176.370 176.300 -0.086 0.000 0.969 239 R CA -0.929 55.130 56.100 -0.069 0.000 0.887 239 R CB 1.611 31.842 30.300 -0.114 0.000 1.180 239 R HN 0.230 nan 8.270 nan 0.000 0.450 240 I N 2.873 123.381 120.570 -0.104 0.000 2.396 240 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 240 I C 0.094 176.078 176.117 -0.223 0.000 0.999 240 I CA -0.426 60.776 61.300 -0.162 0.000 1.310 240 I CB 1.117 38.955 38.000 -0.270 0.000 1.404 240 I HN 0.368 nan 8.210 nan 0.000 0.496 241 R N 6.064 126.462 120.500 -0.171 0.000 2.686 241 R HA 0.716 5.056 4.340 -0.000 0.000 0.283 241 R C -1.314 174.881 176.300 -0.176 0.000 0.978 241 R CA -0.601 55.355 56.100 -0.239 0.000 0.897 241 R CB 2.467 32.685 30.300 -0.137 0.000 1.192 241 R HN 0.507 nan 8.270 nan 0.000 0.457 242 I N 3.155 123.503 120.570 -0.369 0.000 2.439 242 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 242 I C -1.085 174.875 176.117 -0.263 0.000 1.021 242 I CA -0.595 60.576 61.300 -0.215 0.000 1.091 242 I CB 1.161 38.911 38.000 -0.417 0.000 1.242 242 I HN 0.345 nan 8.210 nan 0.000 0.439 243 F N 4.882 124.775 119.950 -0.096 0.000 2.443 243 F HA 0.456 4.983 4.527 -0.000 0.000 0.335 243 F C 0.405 176.167 175.800 -0.063 0.000 1.104 243 F CA -0.881 57.069 58.000 -0.084 0.000 1.013 243 F CB 1.381 40.322 39.000 -0.097 0.000 1.136 243 F HN 0.297 nan 8.300 nan 0.000 0.470 244 K N 4.412 124.872 120.400 0.100 0.000 2.234 244 K HA 0.623 4.943 4.320 -0.000 0.000 0.277 244 K C -1.244 175.407 176.600 0.084 0.000 1.038 244 K CA -0.271 56.058 56.287 0.070 0.000 0.888 244 K CB 0.563 33.033 32.500 -0.050 0.000 1.091 244 K HN 0.689 nan 8.250 nan 0.000 0.467 245 I N 3.881 124.513 120.570 0.102 0.000 2.382 245 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 245 I C -0.496 175.726 176.117 0.175 0.000 1.002 245 I CA -0.606 60.757 61.300 0.106 0.000 1.135 245 I CB 2.104 40.131 38.000 0.045 0.000 1.288 245 I HN 0.552 nan 8.210 nan 0.000 0.448 246 T N 4.973 119.627 114.554 0.166 0.000 2.856 246 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 246 T C -0.568 174.242 174.700 0.183 0.000 1.008 246 T CA -0.763 61.466 62.100 0.215 0.000 0.997 246 T CB 1.524 70.523 68.868 0.218 0.000 0.992 246 T HN 0.641 nan 8.240 nan 0.000 0.454 247 E N 2.077 122.396 120.200 0.199 0.000 2.145 247 E HA 0.580 4.930 4.350 -0.000 0.000 0.262 247 E C -0.737 175.948 176.600 0.141 0.000 0.883 247 E CA -0.960 55.535 56.400 0.157 0.000 0.748 247 E CB 1.805 31.602 29.700 0.161 0.000 1.140 247 E HN 0.391 nan 8.360 nan 0.000 0.417 289 Q N 0.031 119.824 119.800 -0.012 0.000 1.983 289 Q HA 0.222 4.562 4.340 -0.000 0.000 0.204 289 Q C 0.254 176.248 176.000 -0.009 0.000 0.789 289 Q CA 0.046 55.839 55.803 -0.016 0.000 1.007 289 Q CB 1.700 30.420 28.738 -0.031 0.000 1.229 289 Q HN 0.347 nan 8.270 nan 0.000 0.431 290 S N 0.916 116.617 115.700 0.002 0.000 2.645 290 S HA 0.312 4.782 4.470 -0.000 0.000 0.266 290 S C 0.589 175.207 174.600 0.030 0.000 1.258 290 S CA -0.246 57.965 58.200 0.018 0.000 0.990 290 S CB 0.655 63.868 63.200 0.022 0.000 0.967 290 S HN 0.362 nan 8.310 nan 0.000 0.556 291 N N -0.555 118.174 118.700 0.048 0.000 2.194 291 N HA 0.243 4.983 4.740 -0.000 0.000 0.231 291 N C -0.775 174.782 175.510 0.078 0.000 1.247 291 N CA -0.298 52.788 53.050 0.059 0.000 0.884 291 N CB -0.172 38.354 38.487 0.064 0.000 1.146 291 N HN 0.541 nan 8.380 nan 0.000 0.516 292 L N 0.393 121.661 121.223 0.075 0.000 2.341 292 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 292 L C -0.068 176.845 176.870 0.072 0.000 1.005 292 L CA -0.685 54.209 54.840 0.090 0.000 0.818 292 L CB 2.176 44.295 42.059 0.099 0.000 1.259 292 L HN 0.048 nan 8.230 nan 0.000 0.418 293 Q N 1.464 121.313 119.800 0.082 0.000 2.215 293 Q HA 0.671 5.011 4.340 -0.000 0.000 0.256 293 Q C -1.311 174.732 176.000 0.071 0.000 0.972 293 Q CA -0.698 55.146 55.803 0.069 0.000 0.889 293 Q CB 2.899 31.681 28.738 0.074 0.000 1.281 293 Q HN 0.393 nan 8.270 nan 0.000 0.456 294 V N 2.123 122.075 119.914 0.064 0.000 2.532 294 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 294 V C -0.828 175.317 176.094 0.084 0.000 1.036 294 V CA -0.660 61.692 62.300 0.086 0.000 0.876 294 V CB 1.753 33.630 31.823 0.090 0.000 1.012 294 V HN 0.730 nan 8.190 nan 0.000 0.432 295 E N 2.773 123.015 120.200 0.071 0.000 2.212 295 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 295 E C -1.303 175.273 176.600 -0.040 0.000 0.956 295 E CA -1.046 55.359 56.400 0.009 0.000 0.825 295 E CB 2.875 32.561 29.700 -0.023 0.000 1.167 295 E HN 0.474 nan 8.360 nan 0.000 0.400 296 L N 3.733 124.862 121.223 -0.158 0.000 2.287 296 L HA 0.255 4.595 4.340 -0.000 0.000 0.287 296 L C -0.197 176.505 176.870 -0.279 0.000 1.022 296 L CA 0.205 54.798 54.840 -0.411 0.000 0.814 296 L CB 0.668 42.448 42.059 -0.465 0.000 1.217 296 L HN 0.683 nan 8.230 nan 0.000 0.420 297 L N 2.104 123.167 121.223 -0.267 0.000 2.130 297 L HA 0.274 4.614 4.340 -0.000 0.000 0.200 297 L C 0.462 177.256 176.870 -0.126 0.000 1.075 297 L CA 0.414 55.185 54.840 -0.116 0.000 0.768 297 L CB -0.083 41.989 42.059 0.021 0.000 0.933 297 L HN 0.665 nan 8.230 nan 0.000 0.451 298 S N -1.390 114.175 115.700 -0.226 0.000 2.627 298 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 298 S C -1.033 173.275 174.600 -0.487 0.000 1.127 298 S CA -0.769 57.258 58.200 -0.288 0.000 0.863 298 S CB 2.730 65.896 63.200 -0.057 0.000 1.121 298 S HN 0.068 nan 8.310 nan 0.000 0.479 299 E N 0.850 120.637 120.200 -0.688 0.000 2.308 299 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 299 E C -1.695 174.382 176.600 -0.872 0.000 0.890 299 E CA -0.721 55.323 56.400 -0.593 0.000 0.754 299 E CB 1.553 31.014 29.700 -0.398 0.000 1.207 299 E HN 0.566 nan 8.360 nan 0.000 0.426 300 H N 1.956 120.886 119.070 -0.233 0.000 2.966 300 H HA 0.122 4.678 4.556 -0.000 0.000 0.347 300 H C -0.756 174.528 175.328 -0.074 0.000 1.048 300 H CA -0.511 55.438 56.048 -0.164 0.000 1.295 300 H CB 1.629 31.167 29.762 -0.374 0.000 1.744 300 H HN 0.645 nan 8.280 nan 0.000 0.513 301 D N 1.055 121.509 120.400 0.090 0.000 2.431 301 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 301 D C 0.158 176.520 176.300 0.103 0.000 1.130 301 D CA -0.135 53.909 54.000 0.074 0.000 0.834 301 D CB 0.326 41.142 40.800 0.027 0.000 0.985 301 D HN 0.315 nan 8.370 nan 0.000 0.504 302 D N 1.040 121.516 120.400 0.126 0.000 2.311 302 D HA -0.217 4.423 4.640 -0.000 0.000 0.204 302 D C 1.566 177.845 176.300 -0.034 0.000 1.000 302 D CA 1.193 55.221 54.000 0.047 0.000 0.910 302 D CB -0.171 40.666 40.800 0.061 0.000 0.900 302 D HN 0.428 nan 8.370 nan 0.000 0.463 303 H N 0.095 119.234 119.070 0.114 0.000 2.502 303 H HA 0.067 4.623 4.556 -0.000 0.000 0.283 303 H C 0.313 175.673 175.328 0.053 0.000 1.015 303 H CA 0.634 56.732 56.048 0.083 0.000 1.298 303 H CB 0.051 29.860 29.762 0.078 0.000 1.411 303 H HN 0.089 nan 8.280 nan 0.000 0.556 304 N N 1.066 119.850 118.700 0.140 0.000 2.629 304 N HA -0.156 4.584 4.740 -0.000 0.000 0.278 304 N C 0.521 176.079 175.510 0.081 0.000 1.102 304 N CA 1.403 54.502 53.050 0.082 0.000 0.759 304 N CB -0.999 37.525 38.487 0.062 0.000 0.911 304 N HN 0.736 nan 8.380 nan 0.000 0.553 305 G N -0.158 108.678 108.800 0.060 0.000 2.369 305 G HA2 0.083 4.043 3.960 -0.000 0.000 0.293 305 G HA3 0.083 4.043 3.960 -0.000 0.000 0.293 305 G C -1.410 173.475 174.900 -0.026 0.000 1.301 305 G CA -0.952 44.167 45.100 0.031 0.000 0.913 305 G HN 0.224 nan 8.290 nan 0.000 0.540 306 E N -0.704 119.435 120.200 -0.103 0.000 2.392 306 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 306 E C -0.080 176.309 176.600 -0.352 0.000 1.024 306 E CA -0.372 55.844 56.400 -0.307 0.000 0.903 306 E CB 1.774 31.122 29.700 -0.586 0.000 0.963 306 E HN 0.332 nan 8.360 nan 0.000 0.432 307 V N 3.658 123.355 119.914 -0.362 0.000 2.348 307 V HA 0.024 4.144 4.120 -0.000 0.000 0.270 307 V C 0.051 175.950 176.094 -0.324 0.000 1.037 307 V CA -0.348 61.768 62.300 -0.307 0.000 0.872 307 V CB 0.041 31.746 31.823 -0.196 0.000 1.002 307 V HN 0.812 nan 8.190 nan 0.000 0.464 308 W N 2.414 123.645 121.300 -0.114 0.000 2.481 308 W HA 0.118 4.778 4.660 -0.000 0.000 0.293 308 W C 1.461 177.952 176.519 -0.046 0.000 1.201 308 W CA 0.619 57.926 57.345 -0.063 0.000 1.328 308 W CB 0.322 29.751 29.460 -0.053 0.000 1.112 308 W HN 0.534 nan 8.180 nan 0.000 0.546 309 S N 0.209 116.005 115.700 0.160 0.000 2.500 309 S HA 0.626 5.096 4.470 -0.000 0.000 0.301 309 S C -1.261 173.359 174.600 0.034 0.000 1.092 309 S CA -0.684 57.577 58.200 0.100 0.000 1.030 309 S CB 1.249 64.509 63.200 0.100 0.000 1.031 309 S HN -0.218 nan 8.310 nan 0.000 0.483 310 V N 3.982 123.908 119.914 0.021 0.000 2.525 310 V HA 0.779 4.899 4.120 -0.000 0.000 0.299 310 V C -0.408 175.667 176.094 -0.031 0.000 1.034 310 V CA -0.211 62.060 62.300 -0.049 0.000 0.863 310 V CB 1.847 33.622 31.823 -0.080 0.000 0.999 310 V HN 0.951 nan 8.190 nan 0.000 0.423 311 S N 5.089 120.740 115.700 -0.081 0.000 2.595 311 S HA 0.795 5.265 4.470 -0.000 0.000 0.281 311 S C -1.689 172.871 174.600 -0.067 0.000 1.117 311 S CA -0.504 57.704 58.200 0.012 0.000 0.873 311 S CB 1.557 64.816 63.200 0.099 0.000 1.108 311 S HN 0.559 nan 8.310 nan 0.000 0.477 312 W N 1.462 122.845 121.300 0.137 0.000 2.762 312 W HA 0.519 5.179 4.660 -0.000 0.000 0.355 312 W C 0.758 177.344 176.519 0.111 0.000 1.124 312 W CA -0.737 56.688 57.345 0.134 0.000 1.141 312 W CB 1.062 30.607 29.460 0.142 0.000 1.432 312 W HN 0.799 nan 8.180 nan 0.000 0.586 313 N N 0.288 119.270 118.700 0.470 0.000 2.263 313 N HA 0.047 4.787 4.740 -0.000 0.000 0.239 313 N C 0.926 176.548 175.510 0.186 0.000 1.317 313 N CA -0.245 52.963 53.050 0.263 0.000 0.909 313 N CB 0.530 39.178 38.487 0.268 0.000 1.171 313 N HN 0.511 nan 8.380 nan 0.000 0.492 314 L N -0.840 120.436 121.223 0.089 0.000 2.375 314 L HA 0.183 4.523 4.340 -0.000 0.000 0.215 314 L C 1.592 178.483 176.870 0.034 0.000 1.108 314 L CA 1.235 56.094 54.840 0.033 0.000 0.830 314 L CB -0.650 41.381 42.059 -0.047 0.000 0.959 314 L HN 0.616 nan 8.230 nan 0.000 0.457 315 T N -4.084 110.502 114.554 0.054 0.000 3.069 315 T HA 0.432 4.782 4.350 -0.000 0.000 0.252 315 T C 1.405 176.124 174.700 0.033 0.000 1.053 315 T CA 0.154 62.276 62.100 0.037 0.000 0.964 315 T CB -0.196 68.697 68.868 0.042 0.000 1.005 315 T HN 0.670 nan 8.240 nan 0.000 0.532 316 G N 0.979 109.827 108.800 0.080 0.000 2.221 316 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 316 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 316 G C 0.607 175.609 174.900 0.170 0.000 1.041 316 G CA 0.577 45.689 45.100 0.020 0.000 0.807 316 G HN 0.507 nan 8.290 nan 0.000 0.502 317 T N -0.465 114.237 114.554 0.247 0.000 3.040 317 T HA 0.394 4.743 4.350 -0.000 0.000 0.252 317 T C 1.078 175.986 174.700 0.347 0.000 1.064 317 T CA 0.932 63.178 62.100 0.242 0.000 1.110 317 T CB 0.271 69.225 68.868 0.142 0.000 0.921 317 T HN 0.451 nan 8.240 nan 0.000 0.480 318 I N 1.499 122.310 120.570 0.402 0.000 2.608 318 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 318 I C -1.439 174.907 176.117 0.381 0.000 1.049 318 I CA -1.268 60.244 61.300 0.353 0.000 1.063 318 I CB 2.513 40.639 38.000 0.210 0.000 1.248 318 I HN -0.023 nan 8.210 nan 0.000 0.424 319 L N 5.509 126.852 121.223 0.199 0.000 2.365 319 L HA 0.686 5.026 4.340 -0.000 0.000 0.273 319 L C -0.280 176.601 176.870 0.017 0.000 1.000 319 L CA 0.086 54.769 54.840 -0.263 0.000 0.819 319 L CB 1.990 43.553 42.059 -0.827 0.000 1.284 319 L HN 0.710 nan 8.230 nan 0.000 0.418 320 S N 2.216 117.881 115.700 -0.058 0.000 2.568 320 S HA 0.967 5.437 4.470 -0.000 0.000 0.302 320 S C -0.644 174.004 174.600 0.081 0.000 1.082 320 S CA -0.080 58.180 58.200 0.100 0.000 1.009 320 S CB 1.592 64.839 63.200 0.078 0.000 1.069 320 S HN 1.042 nan 8.310 nan 0.000 0.500 321 S N 0.455 116.290 115.700 0.225 0.000 2.540 321 S HA 0.883 5.353 4.470 -0.000 0.000 0.275 321 S C -0.753 173.955 174.600 0.180 0.000 1.123 321 S CA -0.729 57.586 58.200 0.192 0.000 0.907 321 S CB 1.239 64.634 63.200 0.325 0.000 1.081 321 S HN 1.739 nan 8.310 nan 0.000 0.476 322 A N 1.238 124.033 122.820 -0.041 0.000 2.475 322 A HA 1.055 5.375 4.320 -0.000 0.000 0.301 322 A C 0.118 177.549 177.584 -0.255 0.000 1.059 322 A CA -0.373 51.612 52.037 -0.085 0.000 0.710 322 A CB 1.433 20.454 19.000 0.034 0.000 1.288 322 A HN 1.896 nan 8.150 nan 0.000 0.408 323 G N -0.675 107.999 108.800 -0.210 0.000 2.731 323 G HA2 0.467 4.427 3.960 -0.000 0.000 0.309 323 G HA3 0.467 4.427 3.960 -0.000 0.000 0.309 323 G C -0.411 174.574 174.900 0.142 0.000 1.273 323 G CA 0.090 45.160 45.100 -0.050 0.000 0.798 323 G HN 0.406 nan 8.290 nan 0.000 0.509 324 D N 0.739 121.249 120.400 0.185 0.000 2.133 324 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 324 D C 1.943 178.320 176.300 0.129 0.000 0.997 324 D CA 1.915 56.022 54.000 0.178 0.000 0.840 324 D CB -0.199 40.693 40.800 0.154 0.000 0.947 324 D HN 0.548 nan 8.370 nan 0.000 0.452 325 D N 0.071 120.560 120.400 0.148 0.000 2.411 325 D HA -0.033 4.607 4.640 -0.000 0.000 0.226 325 D C 1.374 177.740 176.300 0.109 0.000 0.988 325 D CA 1.037 55.117 54.000 0.133 0.000 0.938 325 D CB -0.838 40.063 40.800 0.168 0.000 0.883 325 D HN 0.267 nan 8.370 nan 0.000 0.525 326 G N -0.202 108.660 108.800 0.103 0.000 2.221 326 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 326 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 326 G C -0.145 174.801 174.900 0.077 0.000 1.041 326 G CA 0.441 45.582 45.100 0.068 0.000 0.807 326 G HN 0.560 nan 8.290 nan 0.000 0.502 327 K N -1.118 119.363 120.400 0.135 0.000 2.426 327 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 327 K C -0.513 176.219 176.600 0.220 0.000 0.941 327 K CA -1.023 55.350 56.287 0.143 0.000 0.808 327 K CB 3.050 35.628 32.500 0.129 0.000 1.265 327 K HN 0.036 nan 8.250 nan 0.000 0.432 328 V N 2.456 122.459 119.914 0.148 0.000 2.459 328 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 328 V C -0.444 175.720 176.094 0.116 0.000 1.029 328 V CA -0.781 61.614 62.300 0.159 0.000 0.874 328 V CB 1.471 33.344 31.823 0.084 0.000 0.985 328 V HN 0.630 nan 8.190 nan 0.000 0.438 329 R N 4.283 124.887 120.500 0.173 0.000 2.599 329 R HA 0.717 5.057 4.340 -0.000 0.000 0.295 329 R C -1.374 174.877 176.300 -0.082 0.000 0.963 329 R CA -0.687 55.383 56.100 -0.049 0.000 0.883 329 R CB 2.054 32.295 30.300 -0.098 0.000 1.171 329 R HN 0.572 nan 8.270 nan 0.000 0.450 330 L N 2.665 123.707 121.223 -0.302 0.000 2.307 330 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 330 L C -1.066 175.577 176.870 -0.378 0.000 1.023 330 L CA -0.635 54.111 54.840 -0.156 0.000 0.810 330 L CB 1.006 43.020 42.059 -0.075 0.000 1.231 330 L HN 0.454 nan 8.230 nan 0.000 0.423 331 W N 2.992 124.307 121.300 0.026 0.000 2.702 331 W HA 0.580 5.240 4.660 -0.000 0.000 0.331 331 W C -0.185 176.458 176.519 0.207 0.000 1.049 331 W CA -0.660 56.744 57.345 0.098 0.000 1.230 331 W CB 1.464 30.996 29.460 0.120 0.000 1.408 331 W HN 0.171 nan 8.180 nan 0.000 0.492 332 K N 1.523 122.116 120.400 0.322 0.000 2.281 332 K HA 0.838 5.158 4.320 -0.000 0.000 0.242 332 K C -0.539 175.974 176.600 -0.145 0.000 0.971 332 K CA -1.069 55.310 56.287 0.153 0.000 0.834 332 K CB 2.279 34.817 32.500 0.063 0.000 1.181 332 K HN 0.562 nan 8.250 nan 0.000 0.435 333 A N 1.284 123.847 122.820 -0.428 0.000 2.310 333 A HA 0.451 4.771 4.320 -0.000 0.000 0.299 333 A C 0.162 177.572 177.584 -0.290 0.000 1.147 333 A CA -0.384 51.156 52.037 -0.828 0.000 0.818 333 A CB 0.229 18.702 19.000 -0.878 0.000 1.096 333 A HN 0.689 nan 8.150 nan 0.000 0.495 334 T N 0.162 114.594 114.554 -0.204 0.000 2.732 334 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 334 T C 0.859 175.583 174.700 0.040 0.000 0.993 334 T CA 0.197 62.282 62.100 -0.025 0.000 0.966 334 T CB 0.127 69.009 68.868 0.022 0.000 1.047 334 T HN 0.546 nan 8.240 nan 0.000 0.527 335 Y N 1.082 121.365 120.300 -0.029 0.000 2.373 335 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 335 Y C 2.578 178.482 175.900 0.007 0.000 1.129 335 Y CA 1.300 59.398 58.100 -0.003 0.000 1.226 335 Y CB -0.508 37.957 38.460 0.008 0.000 1.000 335 Y HN 0.659 nan 8.280 nan 0.000 0.549 336 S N -1.154 114.569 115.700 0.038 0.000 2.593 336 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 336 S C 0.929 175.503 174.600 -0.044 0.000 0.966 336 S CA 0.594 58.782 58.200 -0.020 0.000 0.914 336 S CB -0.258 62.962 63.200 0.034 0.000 0.776 336 S HN 0.575 nan 8.310 nan 0.000 0.523 337 N N 0.578 119.244 118.700 -0.056 0.000 2.952 337 N HA -0.149 4.591 4.740 -0.000 0.000 0.245 337 N C -0.351 175.166 175.510 0.012 0.000 1.029 337 N CA 1.200 54.215 53.050 -0.058 0.000 0.870 337 N CB -1.400 37.046 38.487 -0.068 0.000 1.121 337 N HN 0.793 nan 8.380 nan 0.000 0.559 338 E N -0.486 119.725 120.200 0.019 0.000 2.322 338 E HA 0.616 4.966 4.350 -0.000 0.000 0.257 338 E C -0.832 175.838 176.600 0.117 0.000 1.155 338 E CA -0.133 56.348 56.400 0.134 0.000 0.936 338 E CB 0.349 30.115 29.700 0.111 0.000 1.130 338 E HN 0.117 nan 8.360 nan 0.000 0.465 339 F N 0.782 120.849 119.950 0.196 0.000 2.520 339 F HA 0.467 4.994 4.527 -0.000 0.000 0.322 339 F C 0.135 176.114 175.800 0.298 0.000 1.103 339 F CA -0.642 57.506 58.000 0.246 0.000 0.926 339 F CB 1.933 41.064 39.000 0.219 0.000 1.154 339 F HN 0.267 nan 8.300 nan 0.000 0.453 340 K N 2.226 122.844 120.400 0.362 0.000 2.316 340 K HA 0.450 4.769 4.320 -0.000 0.000 0.251 340 K C -1.270 175.373 176.600 0.073 0.000 0.934 340 K CA -0.733 55.691 56.287 0.228 0.000 0.802 340 K CB 1.789 34.338 32.500 0.082 0.000 1.171 340 K HN 0.770 nan 8.250 nan 0.000 0.426 341 C N 6.933 126.027 119.300 -0.342 0.000 2.520 341 C HA 0.182 4.642 4.460 -0.000 0.000 0.369 341 C C 1.528 176.237 174.990 -0.468 0.000 1.244 341 C CA -0.491 57.957 59.018 -0.950 0.000 1.677 341 C CB -1.485 25.473 27.740 -1.305 0.000 2.324 341 C HN 0.960 nan 8.230 nan 0.000 0.557 342 M N 4.972 124.359 119.600 -0.356 0.000 2.561 342 M HA 0.249 4.729 4.480 -0.000 0.000 0.238 342 M C 0.378 176.560 176.300 -0.196 0.000 1.131 342 M CA 0.381 55.562 55.300 -0.198 0.000 1.046 342 M CB -0.222 32.317 32.600 -0.103 0.000 1.532 342 M HN 0.632 nan 8.290 nan 0.000 0.497 343 S N -1.499 114.034 115.700 -0.278 0.000 2.680 343 S HA 0.531 5.001 4.470 -0.000 0.000 0.284 343 S C -1.089 173.372 174.600 -0.232 0.000 1.055 343 S CA -1.166 56.912 58.200 -0.205 0.000 0.849 343 S CB 1.322 64.448 63.200 -0.124 0.000 1.068 343 S HN 0.043 nan 8.310 nan 0.000 0.453 344 V N 2.347 122.166 119.914 -0.160 0.000 2.447 344 V HA 0.488 4.608 4.120 -0.000 0.000 0.292 344 V C -0.442 175.613 176.094 -0.064 0.000 1.021 344 V CA -0.489 61.735 62.300 -0.127 0.000 0.850 344 V CB 1.065 32.810 31.823 -0.131 0.000 1.005 344 V HN 0.858 nan 8.190 nan 0.000 0.426 345 I N 3.572 124.122 120.570 -0.034 0.000 2.664 345 I HA 0.698 4.868 4.170 -0.000 0.000 0.308 345 I C 0.445 176.565 176.117 0.006 0.000 0.984 345 I CA -0.064 61.229 61.300 -0.011 0.000 1.213 345 I CB 2.000 40.000 38.000 0.000 0.000 1.379 345 I HN 0.614 nan 8.210 nan 0.000 0.501 346 T N 0.000 114.556 114.554 0.004 0.000 3.816 346 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 346 T CA 0.000 62.106 62.100 0.010 0.000 1.349 346 T CB 0.000 68.873 68.868 0.008 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658