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 3itx_1_D DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.827 175.800 0.045 0.000 0.967 4 F CA 0.000 58.014 58.000 0.023 0.000 1.383 4 F CB 0.000 39.008 39.000 0.013 0.000 1.145 5 R N 1.206 121.800 120.500 0.156 0.000 2.117 5 R HA -0.018 4.359 4.340 0.062 0.000 0.243 5 R C 0.471 176.893 176.300 0.204 0.000 1.143 5 R CA 1.204 57.410 56.100 0.178 0.000 0.968 5 R CB -0.054 30.282 30.300 0.060 0.000 0.863 5 R HN 0.311 nan 8.270 nan 0.000 0.444 6 I N 0.959 121.623 120.570 0.157 0.000 2.362 6 I HA 0.247 4.455 4.170 0.062 0.000 0.289 6 I C 0.167 176.363 176.117 0.131 0.000 0.994 6 I CA -1.737 59.642 61.300 0.132 0.000 1.158 6 I CB 1.089 39.137 38.000 0.079 0.000 1.315 6 I HN -0.065 nan 8.210 nan 0.000 0.451 7 A N 6.086 128.958 122.820 0.086 0.000 2.566 7 A HA 0.012 4.370 4.320 0.062 0.000 0.245 7 A C 1.301 178.873 177.584 -0.021 0.000 1.056 7 A CA 0.166 52.220 52.037 0.028 0.000 0.757 7 A CB 0.018 19.027 19.000 0.015 0.000 0.979 7 A HN 0.829 nan 8.150 nan 0.000 0.508 8 Q N 1.243 120.976 119.800 -0.112 0.000 2.181 8 Q HA -0.222 4.155 4.340 0.062 0.000 0.205 8 Q C 1.427 177.373 176.000 -0.090 0.000 0.980 8 Q CA 1.658 57.367 55.803 -0.157 0.000 0.862 8 Q CB -0.109 28.439 28.738 -0.316 0.000 0.905 8 Q HN 1.006 nan 8.270 nan 0.000 0.429 9 D N 0.001 120.358 120.400 -0.072 0.000 2.178 9 D HA -0.121 4.556 4.640 0.062 0.000 0.202 9 D C 1.768 178.050 176.300 -0.030 0.000 0.974 9 D CA 0.978 54.949 54.000 -0.049 0.000 0.841 9 D CB -0.196 40.580 40.800 -0.041 0.000 0.953 9 D HN 0.132 nan 8.370 nan 0.000 0.478 10 V N 0.853 120.755 119.914 -0.019 0.000 2.379 10 V HA -0.176 3.981 4.120 0.062 0.000 0.245 10 V C 2.944 179.035 176.094 -0.004 0.000 1.044 10 V CA 0.989 63.284 62.300 -0.007 0.000 1.036 10 V CB -0.189 31.636 31.823 0.004 0.000 0.664 10 V HN 0.096 nan 8.190 nan 0.000 0.453 11 V N 0.555 120.467 119.914 -0.004 0.000 2.295 11 V HA -0.257 3.900 4.120 0.062 0.000 0.246 11 V C 2.750 178.839 176.094 -0.010 0.000 1.049 11 V CA 2.121 64.421 62.300 0.001 0.000 1.024 11 V CB -1.190 30.636 31.823 0.006 0.000 0.648 11 V HN 0.546 nan 8.190 nan 0.000 0.447 12 A N -0.164 122.642 122.820 -0.023 0.000 1.902 12 A HA -0.264 4.093 4.320 0.062 0.000 0.217 12 A C 2.431 180.004 177.584 -0.019 0.000 1.181 12 A CA 2.113 54.135 52.037 -0.025 0.000 0.623 12 A CB -0.607 18.371 19.000 -0.036 0.000 0.818 12 A HN 0.461 nan 8.150 nan 0.000 0.443 13 R N -0.546 119.944 120.500 -0.017 0.000 2.083 13 R HA -0.150 4.227 4.340 0.062 0.000 0.237 13 R C 1.730 178.024 176.300 -0.009 0.000 1.137 13 R CA 1.673 57.765 56.100 -0.014 0.000 0.951 13 R CB -0.191 30.101 30.300 -0.013 0.000 0.851 13 R HN 0.439 nan 8.270 nan 0.000 0.434 14 E N 0.085 120.282 120.200 -0.006 0.000 2.274 14 E HA -0.100 4.287 4.350 0.062 0.000 0.194 14 E C 1.394 177.992 176.600 -0.004 0.000 0.996 14 E CA 0.813 57.212 56.400 -0.002 0.000 0.840 14 E CB -0.231 29.473 29.700 0.006 0.000 0.772 14 E HN 0.517 nan 8.360 nan 0.000 0.491 15 N N 0.610 119.306 118.700 -0.007 0.000 2.207 15 N HA -0.096 4.682 4.740 0.062 0.000 0.182 15 N C 1.192 176.694 175.510 -0.014 0.000 1.020 15 N CA 0.630 53.673 53.050 -0.011 0.000 0.858 15 N CB 0.169 38.647 38.487 -0.015 0.000 0.991 15 N HN 0.038 nan 8.380 nan 0.000 0.427 16 D N 0.979 121.370 120.400 -0.015 0.000 2.144 16 D HA -0.162 4.515 4.640 0.062 0.000 0.199 16 D C 1.787 178.080 176.300 -0.012 0.000 0.984 16 D CA 0.792 54.783 54.000 -0.015 0.000 0.834 16 D CB -0.168 40.623 40.800 -0.015 0.000 0.955 16 D HN 0.214 nan 8.370 nan 0.000 0.465 17 R N 0.677 121.172 120.500 -0.009 0.000 2.152 17 R HA -0.047 4.330 4.340 0.062 0.000 0.232 17 R C 1.403 177.699 176.300 -0.007 0.000 1.117 17 R CA 1.003 57.099 56.100 -0.007 0.000 0.981 17 R CB 0.198 30.495 30.300 -0.005 0.000 0.870 17 R HN 0.112 nan 8.270 nan 0.000 0.451 18 R N -1.382 119.114 120.500 -0.008 0.000 2.437 18 R HA 0.246 4.623 4.340 0.062 0.000 0.257 18 R C 1.704 177.998 176.300 -0.010 0.000 0.927 18 R CA 0.367 56.463 56.100 -0.007 0.000 1.078 18 R CB 0.641 30.937 30.300 -0.005 0.000 1.161 18 R HN 0.085 nan 8.270 nan 0.000 0.529 19 A N 1.021 123.833 122.820 -0.013 0.000 1.908 19 A HA -0.223 4.134 4.320 0.062 0.000 0.218 19 A C 2.156 179.733 177.584 -0.013 0.000 1.181 19 A CA 2.096 54.121 52.037 -0.018 0.000 0.627 19 A CB -0.529 18.459 19.000 -0.021 0.000 0.818 19 A HN 0.266 nan 8.150 nan 0.000 0.445 20 S N -0.529 115.166 115.700 -0.008 0.000 2.348 20 S HA -0.074 4.433 4.470 0.062 0.000 0.221 20 S C 2.233 176.834 174.600 0.002 0.000 1.033 20 S CA 1.749 59.947 58.200 -0.004 0.000 1.010 20 S CB -0.547 62.650 63.200 -0.004 0.000 0.891 20 S HN 0.871 nan 8.310 nan 0.000 0.442 21 A N 1.358 124.179 122.820 0.001 0.000 1.902 21 A HA -0.034 4.323 4.320 0.062 0.000 0.217 21 A C 2.168 179.760 177.584 0.013 0.000 1.181 21 A CA 1.738 53.778 52.037 0.004 0.000 0.623 21 A CB -0.952 18.049 19.000 0.000 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 L N 0.176 121.406 121.223 0.011 0.000 2.046 22 L HA -0.160 4.218 4.340 0.062 0.000 0.208 22 L C 2.287 179.188 176.870 0.051 0.000 1.077 22 L CA 2.723 57.578 54.840 0.024 0.000 0.747 22 L CB -0.629 41.428 42.059 -0.004 0.000 0.896 22 L HN 0.498 nan 8.230 nan 0.000 0.432 23 K N -0.856 119.561 120.400 0.028 0.000 2.032 23 K HA -0.204 4.154 4.320 0.062 0.000 0.209 23 K C 1.938 178.583 176.600 0.075 0.000 1.048 23 K CA 1.607 57.922 56.287 0.047 0.000 0.927 23 K CB -0.109 32.401 32.500 0.018 0.000 0.712 23 K HN 0.339 nan 8.250 nan 0.000 0.441 24 E N 1.250 121.476 120.200 0.043 0.000 2.058 24 E HA -0.191 4.196 4.350 0.062 0.000 0.194 24 E C 1.838 178.460 176.600 0.036 0.000 0.997 24 E CA 1.296 57.715 56.400 0.032 0.000 0.801 24 E CB -0.310 29.398 29.700 0.014 0.000 0.746 24 E HN 0.443 nan 8.360 nan 0.000 0.450 25 D N -0.275 120.151 120.400 0.043 0.000 2.117 25 D HA -0.145 4.533 4.640 0.062 0.000 0.198 25 D C 1.936 178.267 176.300 0.050 0.000 0.982 25 D CA 0.730 54.749 54.000 0.032 0.000 0.828 25 D CB -0.407 40.410 40.800 0.028 0.000 0.967 25 D HN 0.206 nan 8.370 nan 0.000 0.464 26 Y N 1.997 122.280 120.300 -0.027 0.000 2.163 26 Y HA -0.150 4.436 4.550 0.060 0.000 0.288 26 Y C 2.141 178.025 175.900 -0.025 0.000 1.136 26 Y CA 1.597 59.680 58.100 -0.027 0.000 1.147 26 Y CB 0.059 38.505 38.460 -0.023 0.000 0.987 26 Y HN -0.041 nan 8.280 nan 0.000 0.509 27 E N -0.273 119.990 120.200 0.104 0.000 2.106 27 E HA -0.189 4.199 4.350 0.062 0.000 0.192 27 E C 2.323 178.892 176.600 -0.052 0.000 0.984 27 E CA 0.830 57.243 56.400 0.023 0.000 0.806 27 E CB -0.284 29.451 29.700 0.058 0.000 0.750 27 E HN 0.561 nan 8.360 nan 0.000 0.458 28 A N 1.475 124.269 122.820 -0.043 0.000 1.873 28 A HA -0.152 4.205 4.320 0.062 0.000 0.215 28 A C 2.184 179.710 177.584 -0.096 0.000 1.186 28 A CA 0.988 52.991 52.037 -0.056 0.000 0.616 28 A CB -0.501 18.475 19.000 -0.040 0.000 0.823 28 A HN 0.220 nan 8.150 nan 0.000 0.442 29 L N 0.223 121.365 121.223 -0.135 0.000 2.093 29 L HA 0.020 4.397 4.340 0.062 0.000 0.208 29 L C 2.328 179.068 176.870 -0.217 0.000 1.085 29 L CA 2.161 56.897 54.840 -0.173 0.000 0.755 29 L CB -1.066 40.870 42.059 -0.204 0.000 0.904 29 L HN 0.296 nan 8.230 nan 0.000 0.435 30 G N -0.963 107.665 108.800 -0.288 0.000 2.418 30 G HA2 -0.257 3.740 3.960 0.062 0.000 0.217 30 G HA3 -0.257 3.740 3.960 0.062 0.000 0.217 30 G C 1.593 176.407 174.900 -0.143 0.000 1.158 30 G CA 0.795 45.736 45.100 -0.265 0.000 0.771 30 G HN 0.617 nan 8.290 nan 0.000 0.545 31 A N 1.047 123.803 122.820 -0.107 0.000 1.898 31 A HA -0.101 4.256 4.320 0.062 0.000 0.216 31 A C 2.212 179.755 177.584 -0.068 0.000 1.181 31 A CA 1.864 53.860 52.037 -0.070 0.000 0.620 31 A CB -0.574 18.394 19.000 -0.052 0.000 0.819 31 A HN 0.455 nan 8.150 nan 0.000 0.442 32 N N 0.448 119.101 118.700 -0.079 0.000 2.084 32 N HA -0.122 4.655 4.740 0.062 0.000 0.190 32 N C 1.774 177.242 175.510 -0.071 0.000 1.030 32 N CA 1.652 54.659 53.050 -0.071 0.000 0.849 32 N CB -0.276 38.164 38.487 -0.078 0.000 1.012 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 L N 0.822 121.991 121.223 -0.090 0.000 2.083 33 L HA -0.103 4.275 4.340 0.062 0.000 0.209 33 L C 2.753 179.585 176.870 -0.063 0.000 1.083 33 L CA 1.207 55.998 54.840 -0.082 0.000 0.752 33 L CB -0.579 41.415 42.059 -0.108 0.000 0.899 33 L HN 0.194 nan 8.230 nan 0.000 0.433 34 A N 0.112 122.894 122.820 -0.063 0.000 1.933 34 A HA -0.205 4.153 4.320 0.062 0.000 0.218 34 A C 2.354 179.917 177.584 -0.035 0.000 1.175 34 A CA 1.399 53.409 52.037 -0.045 0.000 0.628 34 A CB -0.469 18.505 19.000 -0.043 0.000 0.814 34 A HN 0.331 nan 8.150 nan 0.000 0.444 35 R N -0.887 119.590 120.500 -0.037 0.000 2.189 35 R HA -0.020 4.358 4.340 0.062 0.000 0.223 35 R C 1.545 177.830 176.300 -0.025 0.000 1.092 35 R CA 1.155 57.237 56.100 -0.029 0.000 0.989 35 R CB -0.135 30.147 30.300 -0.030 0.000 0.876 35 R HN 0.446 nan 8.270 nan 0.000 0.457 36 R N -0.540 119.942 120.500 -0.030 0.000 2.359 36 R HA 0.119 4.496 4.340 0.062 0.000 0.231 36 R C 0.699 176.987 176.300 -0.020 0.000 0.913 36 R CA 0.456 56.542 56.100 -0.023 0.000 1.075 36 R CB 0.829 31.112 30.300 -0.028 0.000 1.087 36 R HN 0.286 nan 8.270 nan 0.000 0.515 37 G N 0.682 109.468 108.800 -0.023 0.000 2.147 37 G HA2 -0.244 3.753 3.960 0.062 0.000 0.244 37 G HA3 -0.244 3.753 3.960 0.062 0.000 0.244 37 G C -0.070 174.816 174.900 -0.022 0.000 1.005 37 G CA 0.114 45.202 45.100 -0.019 0.000 0.713 37 G HN 0.158 nan 8.290 nan 0.000 0.515 38 V N 0.362 120.257 119.914 -0.031 0.000 2.555 38 V HA 0.555 4.712 4.120 0.062 0.000 0.302 38 V C -0.311 175.757 176.094 -0.043 0.000 1.038 38 V CA -0.827 61.451 62.300 -0.036 0.000 0.887 38 V CB 2.008 33.804 31.823 -0.045 0.000 0.991 38 V HN 0.305 nan 8.190 nan 0.000 0.434 39 D N 3.349 123.728 120.400 -0.034 0.000 2.380 39 D HA 0.198 4.875 4.640 0.062 0.000 0.230 39 D C 0.954 177.230 176.300 -0.040 0.000 1.154 39 D CA -0.159 53.823 54.000 -0.031 0.000 0.859 39 D CB 1.200 41.993 40.800 -0.011 0.000 1.045 39 D HN 0.541 nan 8.370 nan 0.000 0.495 40 I N 3.383 123.910 120.570 -0.072 0.000 2.315 40 I HA -0.238 3.969 4.170 0.062 0.000 0.251 40 I C 1.515 177.628 176.117 -0.007 0.000 1.125 40 I CA 1.174 62.412 61.300 -0.103 0.000 1.392 40 I CB 0.362 38.201 38.000 -0.269 0.000 1.065 40 I HN 0.370 nan 8.210 nan 0.000 0.424 41 E N 0.957 121.179 120.200 0.037 0.000 2.110 41 E HA -0.195 4.193 4.350 0.062 0.000 0.193 41 E C 2.227 178.860 176.600 0.055 0.000 0.988 41 E CA 1.303 57.755 56.400 0.086 0.000 0.804 41 E CB -0.336 29.410 29.700 0.075 0.000 0.745 41 E HN 0.652 nan 8.360 nan 0.000 0.458 42 A N 0.869 123.705 122.820 0.026 0.000 1.930 42 A HA -0.117 4.240 4.320 0.062 0.000 0.217 42 A C 2.576 180.168 177.584 0.013 0.000 1.175 42 A CA 1.311 53.360 52.037 0.020 0.000 0.627 42 A CB -0.469 18.535 19.000 0.008 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.495 119.415 119.914 -0.006 0.000 2.323 43 V HA -0.189 3.969 4.120 0.062 0.000 0.244 43 V C 2.688 178.784 176.094 0.004 0.000 1.041 43 V CA 2.363 64.644 62.300 -0.033 0.000 1.025 43 V CB -1.389 30.393 31.823 -0.067 0.000 0.656 43 V HN 0.565 nan 8.190 nan 0.000 0.451 44 T N 0.719 115.302 114.554 0.049 0.000 2.759 44 T HA -0.179 4.209 4.350 0.062 0.000 0.269 44 T C 2.074 176.812 174.700 0.063 0.000 1.042 44 T CA 1.633 63.782 62.100 0.082 0.000 1.140 44 T CB -0.451 68.510 68.868 0.155 0.000 0.864 44 T HN 0.563 nan 8.240 nan 0.000 0.455 45 A N 1.699 124.555 122.820 0.059 0.000 1.902 45 A HA -0.132 4.226 4.320 0.062 0.000 0.217 45 A C 2.290 179.912 177.584 0.064 0.000 1.181 45 A CA 1.543 53.613 52.037 0.056 0.000 0.623 45 A CB -0.389 18.643 19.000 0.052 0.000 0.818 45 A HN 0.447 nan 8.150 nan 0.000 0.443 46 K N -0.588 119.858 120.400 0.078 0.000 2.103 46 K HA -0.000 4.357 4.320 0.062 0.000 0.204 46 K C 1.855 178.579 176.600 0.205 0.000 1.052 46 K CA 1.156 57.528 56.287 0.141 0.000 0.945 46 K CB -0.268 32.320 32.500 0.146 0.000 0.722 46 K HN 0.292 nan 8.250 nan 0.000 0.443 47 V N 2.092 122.098 119.914 0.154 0.000 2.407 47 V HA -0.234 3.923 4.120 0.062 0.000 0.248 47 V C 1.767 177.898 176.094 0.063 0.000 1.055 47 V CA 1.776 64.171 62.300 0.158 0.000 1.049 47 V CB -0.435 31.426 31.823 0.063 0.000 0.662 47 V HN 0.341 nan 8.190 nan 0.000 0.455 48 E N -0.257 119.963 120.200 0.032 0.000 2.333 48 E HA -0.162 4.225 4.350 0.062 0.000 0.198 48 E C 1.664 178.192 176.600 -0.121 0.000 1.007 48 E CA 0.575 56.978 56.400 0.006 0.000 0.845 48 E CB 0.002 29.727 29.700 0.042 0.000 0.766 48 E HN 0.431 nan 8.360 nan 0.000 0.507 49 K N -0.013 120.266 120.400 -0.201 0.000 2.358 49 K HA 0.096 4.454 4.320 0.062 0.000 0.197 49 K C -0.171 175.873 176.600 -0.927 0.000 1.025 49 K CA -0.138 55.862 56.287 -0.479 0.000 1.104 49 K CB 0.133 32.550 32.500 -0.138 0.000 0.855 49 K HN 0.023 nan 8.250 nan 0.000 0.531 50 F N 1.520 120.996 119.950 -0.791 0.000 2.411 50 F HA 0.302 4.859 4.527 0.050 0.000 0.355 50 F C -0.615 174.751 175.800 -0.722 0.000 1.117 50 F CA -0.885 56.678 58.000 -0.728 0.000 1.139 50 F CB 0.303 38.919 39.000 -0.640 0.000 1.120 50 F HN -0.223 nan 8.300 nan 0.000 0.493 51 F N 5.163 124.713 119.950 -0.667 0.000 2.546 51 F HA 0.676 5.246 4.527 0.072 0.000 0.320 51 F C -0.602 174.951 175.800 -0.412 0.000 1.076 51 F CA -1.401 56.379 58.000 -0.367 0.000 0.928 51 F CB 1.637 40.512 39.000 -0.208 0.000 1.189 51 F HN 0.206 nan 8.300 nan 0.000 0.465 52 V N 2.027 121.982 119.914 0.069 0.000 2.686 52 V HA 0.856 5.014 4.120 0.062 0.000 0.306 52 V C -0.701 175.459 176.094 0.110 0.000 1.065 52 V CA -0.769 61.610 62.300 0.131 0.000 0.894 52 V CB 1.536 33.482 31.823 0.206 0.000 1.004 52 V HN 1.046 nan 8.190 nan 0.000 0.424 53 A N 5.689 128.577 122.820 0.113 0.000 2.425 53 A HA 0.665 5.022 4.320 0.062 0.000 0.249 53 A C -0.068 177.524 177.584 0.012 0.000 1.084 53 A CA 0.170 52.235 52.037 0.047 0.000 0.781 53 A CB 0.741 19.779 19.000 0.062 0.000 1.019 53 A HN 1.811 nan 8.150 nan 0.000 0.490 54 V N 0.390 120.274 119.914 -0.049 0.000 2.532 54 V HA 0.685 4.842 4.120 0.062 0.000 0.295 54 V C -2.546 173.415 176.094 -0.221 0.000 1.041 54 V CA -2.422 59.810 62.300 -0.113 0.000 0.926 54 V CB 1.453 33.214 31.823 -0.104 0.000 0.992 54 V HN 0.782 nan 8.190 nan 0.000 0.457 55 P HA 0.207 nan 4.420 nan 0.000 0.287 55 P C 0.841 177.760 177.300 -0.636 0.000 1.281 55 P CA -0.037 62.471 63.100 -0.986 0.000 0.781 55 P CB 1.786 32.409 31.700 -1.795 0.000 0.903 56 S N 3.025 118.566 115.700 -0.266 0.000 2.399 56 S HA -0.182 4.325 4.470 0.062 0.000 0.231 56 S C 1.518 176.198 174.600 0.133 0.000 1.022 56 S CA 0.769 59.004 58.200 0.057 0.000 0.983 56 S CB -1.422 61.942 63.200 0.274 0.000 0.803 56 S HN 0.698 nan 8.310 nan 0.000 0.480 57 W N 1.623 123.056 121.300 0.222 0.000 2.937 57 W HA 0.547 5.244 4.660 0.062 0.000 0.245 57 W C 1.657 178.244 176.519 0.114 0.000 1.306 57 W CA -0.165 57.284 57.345 0.173 0.000 1.470 57 W CB -0.628 29.017 29.460 0.308 0.000 1.132 57 W HN 0.220 nan 8.180 nan 0.000 0.675 58 G N 0.656 109.308 108.800 -0.246 0.000 2.986 58 G HA2 -0.040 3.958 3.960 0.062 0.000 0.213 58 G HA3 -0.040 3.958 3.960 0.062 0.000 0.213 58 G C 1.077 176.043 174.900 0.109 0.000 1.156 58 G CA 0.499 45.566 45.100 -0.055 0.000 0.763 58 G HN 0.252 nan 8.290 nan 0.000 0.547 59 V N 0.812 120.742 119.914 0.027 0.000 3.041 59 V HA 0.329 4.487 4.120 0.062 0.000 0.260 59 V C 1.488 177.622 176.094 0.068 0.000 1.105 59 V CA 1.177 63.492 62.300 0.026 0.000 1.125 59 V CB -0.284 31.551 31.823 0.019 0.000 0.730 59 V HN 0.243 nan 8.190 nan 0.000 0.479 60 G N -0.368 108.485 108.800 0.089 0.000 2.412 60 G HA2 0.433 4.430 3.960 0.062 0.000 0.318 60 G HA3 0.433 4.430 3.960 0.062 0.000 0.318 60 G C -0.294 174.669 174.900 0.105 0.000 1.146 60 G CA -0.197 44.952 45.100 0.082 0.000 0.882 60 G HN 0.218 nan 8.290 nan 0.000 0.501 61 T N 0.730 115.341 114.554 0.096 0.000 2.928 61 T HA 0.413 4.800 4.350 0.062 0.000 0.305 61 T C 1.014 175.767 174.700 0.089 0.000 1.035 61 T CA 0.642 62.811 62.100 0.114 0.000 1.145 61 T CB 0.990 69.925 68.868 0.111 0.000 0.963 61 T HN 0.715 nan 8.240 nan 0.000 0.545 62 G N 0.932 109.791 108.800 0.098 0.000 2.531 62 G HA2 0.727 4.724 3.960 0.062 0.000 0.313 62 G HA3 0.727 4.724 3.960 0.062 0.000 0.313 62 G C -0.081 174.859 174.900 0.065 0.000 1.238 62 G CA -0.395 44.743 45.100 0.063 0.000 0.994 62 G HN 0.979 nan 8.290 nan 0.000 0.493 63 G N -1.863 106.964 108.800 0.045 0.000 2.721 63 G HA2 0.715 4.712 3.960 0.062 0.000 0.296 63 G HA3 0.715 4.712 3.960 0.062 0.000 0.296 63 G C -0.443 174.490 174.900 0.055 0.000 1.383 63 G CA 0.342 45.469 45.100 0.045 0.000 0.788 63 G HN 1.118 nan 8.290 nan 0.000 0.500 64 T N -2.999 111.596 114.554 0.069 0.000 2.841 64 T HA 0.445 4.832 4.350 0.062 0.000 0.276 64 T C 1.444 176.157 174.700 0.022 0.000 1.003 64 T CA -0.201 61.953 62.100 0.089 0.000 0.995 64 T CB 1.712 70.701 68.868 0.201 0.000 1.260 64 T HN 0.789 nan 8.240 nan 0.000 0.581 65 R N -0.587 119.879 120.500 -0.057 0.000 2.237 65 R HA 0.080 4.458 4.340 0.062 0.000 0.219 65 R C 1.231 177.359 176.300 -0.286 0.000 1.080 65 R CA 1.124 57.104 56.100 -0.199 0.000 0.995 65 R CB -0.720 29.394 30.300 -0.309 0.000 0.875 65 R HN 0.505 nan 8.270 nan 0.000 0.462 66 F N 1.048 121.003 119.950 0.009 0.000 2.270 66 F HA 0.339 4.904 4.527 0.062 0.000 0.295 66 F C 1.161 176.926 175.800 -0.057 0.000 1.087 66 F CA 0.734 58.734 58.000 -0.001 0.000 1.365 66 F CB 0.270 39.289 39.000 0.032 0.000 1.056 66 F HN 0.228 nan 8.300 nan 0.000 0.506 67 A N -0.518 122.331 122.820 0.048 0.000 2.549 67 A HA 0.628 4.986 4.320 0.062 0.000 0.291 67 A C -1.212 176.159 177.584 -0.354 0.000 1.034 67 A CA -0.860 51.035 52.037 -0.238 0.000 0.655 67 A CB 0.946 19.674 19.000 -0.454 0.000 1.299 67 A HN 0.056 nan 8.150 nan 0.000 0.427 68 R N 0.289 120.480 120.500 -0.515 0.000 2.532 68 R HA 0.701 5.079 4.340 0.062 0.000 0.297 68 R C -2.104 173.902 176.300 -0.489 0.000 0.984 68 R CA -0.479 55.418 56.100 -0.339 0.000 0.884 68 R CB 0.845 31.055 30.300 -0.150 0.000 1.182 68 R HN 0.564 nan 8.270 nan 0.000 0.442 69 F N 5.802 125.781 119.950 0.049 0.000 2.366 69 F HA 0.347 4.911 4.527 0.062 0.000 0.357 69 F C -1.641 174.185 175.800 0.044 0.000 1.107 69 F CA -2.092 55.935 58.000 0.044 0.000 1.208 69 F CB 1.067 40.094 39.000 0.046 0.000 1.464 69 F HN 0.313 nan 8.300 nan 0.000 0.501 70 P HA 0.206 nan 4.420 nan 0.000 0.269 70 P C 0.327 177.698 177.300 0.117 0.000 1.209 70 P CA 0.067 63.233 63.100 0.111 0.000 0.776 70 P CB 1.494 33.233 31.700 0.065 0.000 0.876 71 G N 1.151 110.011 108.800 0.100 0.000 2.606 71 G HA2 0.534 4.532 3.960 0.062 0.000 0.262 71 G HA3 0.534 4.532 3.960 0.062 0.000 0.262 71 G C -0.287 174.655 174.900 0.070 0.000 1.394 71 G CA -0.379 44.774 45.100 0.088 0.000 1.044 71 G HN 0.667 nan 8.290 nan 0.000 0.553 72 T N -3.616 110.975 114.554 0.061 0.000 2.899 72 T HA 0.459 4.847 4.350 0.062 0.000 0.284 72 T C 1.218 175.945 174.700 0.044 0.000 1.004 72 T CA 0.708 62.835 62.100 0.045 0.000 1.043 72 T CB 1.094 69.981 68.868 0.032 0.000 1.013 72 T HN 2.157 nan 8.240 nan 0.000 0.518 73 G N 1.164 109.980 108.800 0.027 0.000 2.283 73 G HA2 -0.206 3.792 3.960 0.062 0.000 0.280 73 G HA3 -0.206 3.792 3.960 0.062 0.000 0.280 73 G C -0.022 174.904 174.900 0.044 0.000 1.029 73 G CA -0.065 45.047 45.100 0.019 0.000 0.840 73 G HN 0.890 nan 8.290 nan 0.000 0.505 74 E N 0.894 121.123 120.200 0.049 0.000 2.414 74 E HA 0.147 4.535 4.350 0.062 0.000 0.263 74 E C -1.637 174.998 176.600 0.057 0.000 1.000 74 E CA -1.110 55.325 56.400 0.057 0.000 0.914 74 E CB 0.702 30.431 29.700 0.048 0.000 0.948 74 E HN 0.374 nan 8.360 nan 0.000 0.444 75 P HA 0.113 nan 4.420 nan 0.000 0.271 75 P C -0.611 176.729 177.300 0.066 0.000 1.216 75 P CA 0.006 63.153 63.100 0.078 0.000 0.771 75 P CB 0.625 32.381 31.700 0.094 0.000 0.864 76 R N 2.387 122.931 120.500 0.073 0.000 2.272 76 R HA 0.595 4.973 4.340 0.062 0.000 0.323 76 R C 0.469 176.824 176.300 0.092 0.000 1.002 76 R CA -0.283 55.858 56.100 0.068 0.000 0.900 76 R CB 0.927 31.265 30.300 0.063 0.000 1.151 76 R HN 0.886 nan 8.270 nan 0.000 0.507 77 G N 1.709 110.558 108.800 0.081 0.000 2.707 77 G HA2 -0.233 3.764 3.960 0.062 0.000 0.686 77 G HA3 -0.233 3.764 3.960 0.062 0.000 0.686 77 G C 0.403 175.345 174.900 0.070 0.000 1.315 77 G CA -0.412 44.741 45.100 0.089 0.000 0.832 77 G HN 0.637 nan 8.290 nan 0.000 0.573 78 I N -0.152 120.411 120.570 -0.013 0.000 2.361 78 I HA -0.052 4.155 4.170 0.062 0.000 0.251 78 I C 2.443 178.487 176.117 -0.122 0.000 1.133 78 I CA 1.851 63.096 61.300 -0.091 0.000 1.413 78 I CB -0.203 37.665 38.000 -0.220 0.000 1.073 78 I HN 0.501 nan 8.210 nan 0.000 0.424 79 F N 1.197 121.214 119.950 0.111 0.000 2.146 79 F HA -0.205 4.360 4.527 0.063 0.000 0.298 79 F C 2.269 178.126 175.800 0.094 0.000 1.096 79 F CA 1.310 59.370 58.000 0.100 0.000 1.275 79 F CB -0.803 38.246 39.000 0.082 0.000 1.008 79 F HN 0.136 nan 8.300 nan 0.000 0.480 80 D N 0.219 120.765 120.400 0.243 0.000 2.144 80 D HA -0.118 4.560 4.640 0.062 0.000 0.200 80 D C 2.108 178.500 176.300 0.153 0.000 0.978 80 D CA 1.022 55.129 54.000 0.178 0.000 0.833 80 D CB -0.262 40.621 40.800 0.138 0.000 0.961 80 D HN 0.271 nan 8.370 nan 0.000 0.470 81 K N 0.343 120.819 120.400 0.126 0.000 2.057 81 K HA -0.050 4.308 4.320 0.062 0.000 0.207 81 K C 2.324 178.980 176.600 0.095 0.000 1.049 81 K CA 0.582 56.931 56.287 0.103 0.000 0.931 81 K CB -0.099 32.458 32.500 0.096 0.000 0.714 81 K HN 0.149 nan 8.250 nan 0.000 0.440 82 L N 1.114 122.402 121.223 0.108 0.000 2.046 82 L HA -0.210 4.168 4.340 0.062 0.000 0.208 82 L C 1.911 178.834 176.870 0.087 0.000 1.077 82 L CA 1.051 55.949 54.840 0.097 0.000 0.747 82 L CB -0.500 41.645 42.059 0.143 0.000 0.896 82 L HN 0.172 nan 8.230 nan 0.000 0.432 83 D N 0.181 120.662 120.400 0.134 0.000 2.123 83 D HA -0.188 4.490 4.640 0.062 0.000 0.196 83 D C 1.772 178.155 176.300 0.139 0.000 0.992 83 D CA 1.318 55.405 54.000 0.145 0.000 0.833 83 D CB -0.172 40.743 40.800 0.193 0.000 0.954 83 D HN 0.308 nan 8.370 nan 0.000 0.455 84 D N -0.430 120.060 120.400 0.150 0.000 2.149 84 D HA -0.069 4.609 4.640 0.062 0.000 0.201 84 D C 2.171 178.459 176.300 -0.021 0.000 0.972 84 D CA 0.396 54.463 54.000 0.113 0.000 0.835 84 D CB -0.527 40.364 40.800 0.152 0.000 0.966 84 D HN 0.211 nan 8.370 nan 0.000 0.476 85 C N 1.068 120.359 119.300 -0.015 0.000 2.422 85 C HA -0.007 4.490 4.460 0.062 0.000 0.279 85 C C 2.842 177.778 174.990 -0.089 0.000 1.305 85 C CA 0.641 59.622 59.018 -0.062 0.000 1.757 85 C CB -0.981 26.729 27.740 -0.050 0.000 1.962 85 C HN 0.354 nan 8.230 nan 0.000 0.499 86 A N 0.206 122.982 122.820 -0.073 0.000 1.972 86 A HA -0.093 4.264 4.320 0.062 0.000 0.219 86 A C 2.244 179.756 177.584 -0.120 0.000 1.169 86 A CA 1.986 53.964 52.037 -0.097 0.000 0.635 86 A CB -0.558 18.400 19.000 -0.071 0.000 0.810 86 A HN 0.390 nan 8.150 nan 0.000 0.446 87 V N 0.251 120.069 119.914 -0.161 0.000 2.307 87 V HA -0.260 3.897 4.120 0.062 0.000 0.245 87 V C 2.404 178.403 176.094 -0.159 0.000 1.045 87 V CA 1.973 64.143 62.300 -0.217 0.000 1.024 87 V CB -0.679 30.888 31.823 -0.426 0.000 0.651 87 V HN 0.591 nan 8.190 nan 0.000 0.449 88 I N 0.083 120.555 120.570 -0.164 0.000 2.163 88 I HA -0.306 3.901 4.170 0.062 0.000 0.243 88 I C 2.655 178.714 176.117 -0.098 0.000 1.085 88 I CA 1.929 63.143 61.300 -0.144 0.000 1.347 88 I CB -0.434 37.481 38.000 -0.142 0.000 1.044 88 I HN 0.364 nan 8.210 nan 0.000 0.408 89 Q N 1.181 120.923 119.800 -0.097 0.000 2.079 89 Q HA -0.252 4.126 4.340 0.062 0.000 0.200 89 Q C 2.138 178.103 176.000 -0.059 0.000 0.974 89 Q CA 1.754 57.508 55.803 -0.082 0.000 0.840 89 Q CB -0.395 28.272 28.738 -0.118 0.000 0.898 89 Q HN 0.467 nan 8.270 nan 0.000 0.430 90 Q N -0.568 119.195 119.800 -0.062 0.000 2.061 90 Q HA -0.144 4.233 4.340 0.062 0.000 0.204 90 Q C 1.968 177.973 176.000 0.009 0.000 0.984 90 Q CA 1.737 57.529 55.803 -0.017 0.000 0.846 90 Q CB -0.068 28.671 28.738 0.001 0.000 0.902 90 Q HN 0.521 nan 8.270 nan 0.000 0.421 91 L N -0.516 120.701 121.223 -0.011 0.000 2.162 91 L HA -0.056 4.322 4.340 0.062 0.000 0.205 91 L C 2.544 179.412 176.870 -0.003 0.000 1.086 91 L CA 1.481 56.320 54.840 -0.001 0.000 0.778 91 L CB -0.347 41.708 42.059 -0.008 0.000 0.928 91 L HN 0.372 nan 8.230 nan 0.000 0.446 92 T N -5.004 109.543 114.554 -0.013 0.000 3.040 92 T HA 0.059 4.446 4.350 0.062 0.000 0.252 92 T C 1.180 175.901 174.700 0.036 0.000 1.064 92 T CA -0.326 61.776 62.100 0.002 0.000 1.110 92 T CB 0.233 69.095 68.868 -0.010 0.000 0.921 92 T HN 0.104 nan 8.240 nan 0.000 0.480 93 R N 0.344 120.865 120.500 0.035 0.000 3.953 93 R HA -0.159 4.218 4.340 0.062 0.000 0.340 93 R C 0.931 177.335 176.300 0.174 0.000 1.195 93 R CA 0.915 57.059 56.100 0.073 0.000 0.929 93 R CB -2.408 27.945 30.300 0.088 0.000 1.402 93 R HN 0.709 nan 8.270 nan 0.000 0.540 94 A N -0.170 122.739 122.820 0.148 0.000 2.431 94 A HA 0.164 4.522 4.320 0.062 0.000 0.239 94 A C 0.927 178.635 177.584 0.207 0.000 1.230 94 A CA 0.874 53.063 52.037 0.254 0.000 0.928 94 A CB 0.430 19.521 19.000 0.152 0.000 1.006 94 A HN 0.301 nan 8.150 nan 0.000 0.520 95 T N -2.602 111.987 114.554 0.059 0.000 3.532 95 T HA 0.331 4.719 4.350 0.062 0.000 0.241 95 T C -1.830 172.797 174.700 -0.121 0.000 1.238 95 T CA -1.002 61.088 62.100 -0.017 0.000 1.405 95 T CB 0.864 69.713 68.868 -0.032 0.000 0.971 95 T HN 0.106 nan 8.240 nan 0.000 0.640 96 P HA -0.005 nan 4.420 nan 0.000 0.225 96 P C -0.205 176.928 177.300 -0.279 0.000 1.148 96 P CA 0.571 63.479 63.100 -0.320 0.000 0.779 96 P CB 0.214 31.576 31.700 -0.563 0.000 0.780 97 N N -0.309 118.262 118.700 -0.216 0.000 2.319 97 N HA 0.330 5.108 4.740 0.062 0.000 0.305 97 N C -0.849 174.589 175.510 -0.120 0.000 1.103 97 N CA -0.618 52.319 53.050 -0.188 0.000 0.815 97 N CB 2.708 41.116 38.487 -0.132 0.000 1.288 97 N HN -0.244 nan 8.380 nan 0.000 0.493 98 V N 0.446 120.294 119.914 -0.110 0.000 2.513 98 V HA 0.362 4.519 4.120 0.062 0.000 0.299 98 V C 0.261 176.436 176.094 0.135 0.000 1.035 98 V CA -0.709 61.588 62.300 -0.005 0.000 0.889 98 V CB 1.827 33.658 31.823 0.013 0.000 0.988 98 V HN 0.630 nan 8.190 nan 0.000 0.440 99 S N 4.648 120.416 115.700 0.114 0.000 2.457 99 S HA 0.675 5.183 4.470 0.062 0.000 0.289 99 S C -0.534 174.282 174.600 0.359 0.000 1.163 99 S CA -0.531 57.804 58.200 0.226 0.000 1.078 99 S CB 0.150 63.486 63.200 0.226 0.000 0.987 99 S HN 0.523 nan 8.310 nan 0.000 0.482 100 L N 4.466 125.901 121.223 0.352 0.000 2.360 100 L HA 0.526 4.904 4.340 0.062 0.000 0.271 100 L C 0.118 177.214 176.870 0.376 0.000 1.057 100 L CA -0.900 54.156 54.840 0.360 0.000 0.803 100 L CB 1.013 43.171 42.059 0.165 0.000 1.207 100 L HN 0.605 nan 8.230 nan 0.000 0.445 101 H N 2.057 121.331 119.070 0.341 0.000 2.547 101 H HA 0.503 5.097 4.556 0.063 0.000 0.342 101 H C -1.202 174.148 175.328 0.038 0.000 1.048 101 H CA -0.576 55.549 56.048 0.129 0.000 1.204 101 H CB 1.864 31.691 29.762 0.109 0.000 1.493 101 H HN 0.274 nan 8.280 nan 0.000 0.511 102 I N 6.942 127.557 120.570 0.075 0.000 2.493 102 I HA 0.233 4.440 4.170 0.062 0.000 0.298 102 I C -1.509 174.631 176.117 0.039 0.000 0.998 102 I CA -2.253 59.085 61.300 0.064 0.000 1.137 102 I CB 1.891 39.887 38.000 -0.006 0.000 1.310 102 I HN 0.423 nan 8.210 nan 0.000 0.445 103 P HA -0.056 nan 4.420 nan 0.000 0.249 103 P C 1.009 178.421 177.300 0.187 0.000 1.229 103 P CA 0.545 63.696 63.100 0.084 0.000 0.788 103 P CB 0.150 31.902 31.700 0.086 0.000 1.072 104 W N 1.939 123.299 121.300 0.101 0.000 2.305 104 W HA -0.127 4.570 4.660 0.062 0.000 0.308 104 W C 1.021 177.590 176.519 0.083 0.000 1.226 104 W CA 1.162 58.557 57.345 0.084 0.000 1.253 104 W CB -1.721 27.794 29.460 0.091 0.000 1.146 104 W HN 0.128 nan 8.180 nan 0.000 0.507 105 D N -0.499 120.093 120.400 0.320 0.000 2.368 105 D HA 0.019 4.696 4.640 0.062 0.000 0.218 105 D C 0.428 176.760 176.300 0.053 0.000 1.112 105 D CA 0.071 54.169 54.000 0.163 0.000 0.834 105 D CB -0.197 40.708 40.800 0.174 0.000 0.953 105 D HN 0.071 nan 8.370 nan 0.000 0.505 106 K N 1.304 121.751 120.400 0.078 0.000 2.472 106 K HA 0.290 4.647 4.320 0.062 0.000 0.280 106 K C -0.419 176.194 176.600 0.022 0.000 1.028 106 K CA 0.104 56.413 56.287 0.037 0.000 1.045 106 K CB 0.366 32.900 32.500 0.056 0.000 0.902 106 K HN 0.056 nan 8.250 nan 0.000 0.478 107 A N 3.579 126.400 122.820 0.003 0.000 2.540 107 A HA 0.177 4.535 4.320 0.062 0.000 0.291 107 A C -1.656 175.964 177.584 0.060 0.000 1.083 107 A CA -0.883 51.183 52.037 0.047 0.000 0.650 107 A CB 0.717 19.716 19.000 -0.002 0.000 1.292 107 A HN 0.787 nan 8.150 nan 0.000 0.435 108 D N 0.644 121.120 120.400 0.127 0.000 2.451 108 D HA 0.312 4.989 4.640 0.062 0.000 0.254 108 D C -1.533 174.817 176.300 0.083 0.000 1.204 108 D CA -0.776 53.284 54.000 0.099 0.000 0.896 108 D CB 0.852 41.722 40.800 0.117 0.000 1.136 108 D HN 0.099 nan 8.370 nan 0.000 0.499 109 P HA -0.225 nan 4.420 nan 0.000 0.216 109 P C 0.787 178.108 177.300 0.034 0.000 1.153 109 P CA 1.889 64.986 63.100 -0.006 0.000 0.858 109 P CB 0.083 31.773 31.700 -0.017 0.000 0.789 110 K N -0.147 120.285 120.400 0.055 0.000 2.097 110 K HA -0.158 4.200 4.320 0.062 0.000 0.206 110 K C 1.987 178.651 176.600 0.107 0.000 1.049 110 K CA 1.384 57.712 56.287 0.068 0.000 0.933 110 K CB -0.647 31.884 32.500 0.052 0.000 0.717 110 K HN 0.247 nan 8.250 nan 0.000 0.442 111 E N 1.332 121.618 120.200 0.144 0.000 2.047 111 E HA -0.108 4.279 4.350 0.062 0.000 0.191 111 E C 2.187 178.995 176.600 0.346 0.000 0.987 111 E CA 0.888 57.416 56.400 0.212 0.000 0.799 111 E CB -0.197 29.662 29.700 0.266 0.000 0.752 111 E HN 0.218 nan 8.360 nan 0.000 0.449 112 L N 1.213 122.622 121.223 0.310 0.000 1.989 112 L HA -0.218 4.159 4.340 0.062 0.000 0.211 112 L C 2.711 179.798 176.870 0.360 0.000 1.071 112 L CA 1.144 56.138 54.840 0.257 0.000 0.749 112 L CB -0.515 41.492 42.059 -0.087 0.000 0.890 112 L HN 0.044 nan 8.230 nan 0.000 0.431 113 K N 0.443 120.992 120.400 0.247 0.000 2.103 113 K HA -0.178 4.180 4.320 0.062 0.000 0.207 113 K C 2.057 178.801 176.600 0.239 0.000 1.048 113 K CA 1.655 58.138 56.287 0.326 0.000 0.930 113 K CB -0.175 32.435 32.500 0.182 0.000 0.716 113 K HN 0.305 nan 8.250 nan 0.000 0.444 114 A N 1.066 123.996 122.820 0.183 0.000 1.877 114 A HA -0.173 4.184 4.320 0.062 0.000 0.216 114 A C 2.197 179.859 177.584 0.129 0.000 1.186 114 A CA 1.759 53.871 52.037 0.125 0.000 0.620 114 A CB -0.443 18.613 19.000 0.094 0.000 0.822 114 A HN 0.287 nan 8.150 nan 0.000 0.443 115 R N 0.024 120.645 120.500 0.202 0.000 2.075 115 R HA -0.025 4.353 4.340 0.062 0.000 0.232 115 R C 2.142 178.523 176.300 0.135 0.000 1.126 115 R CA 1.868 58.085 56.100 0.195 0.000 0.963 115 R CB -1.283 29.235 30.300 0.364 0.000 0.858 115 R HN 0.386 nan 8.270 nan 0.000 0.435 116 G N 0.343 109.243 108.800 0.166 0.000 2.446 116 G HA2 -0.261 3.737 3.960 0.062 0.000 0.217 116 G HA3 -0.261 3.737 3.960 0.062 0.000 0.217 116 G C 0.999 175.853 174.900 -0.077 0.000 1.168 116 G CA 1.043 46.122 45.100 -0.036 0.000 0.771 116 G HN 0.351 nan 8.290 nan 0.000 0.551 117 D N 1.108 121.502 120.400 -0.011 0.000 2.123 117 D HA -0.074 4.604 4.640 0.062 0.000 0.196 117 D C 2.809 179.080 176.300 -0.049 0.000 0.992 117 D CA 1.288 55.267 54.000 -0.034 0.000 0.833 117 D CB -0.440 40.363 40.800 0.005 0.000 0.954 117 D HN 0.325 nan 8.370 nan 0.000 0.455 118 A N 0.503 123.309 122.820 -0.024 0.000 1.969 118 A HA -0.070 4.288 4.320 0.062 0.000 0.218 118 A C 2.265 179.797 177.584 -0.087 0.000 1.169 118 A CA 0.780 52.793 52.037 -0.039 0.000 0.635 118 A CB -0.530 18.467 19.000 -0.005 0.000 0.810 118 A HN 0.216 nan 8.150 nan 0.000 0.445 119 L N -1.407 119.765 121.223 -0.085 0.000 2.567 119 L HA 0.220 4.597 4.340 0.062 0.000 0.225 119 L C 1.515 178.277 176.870 -0.180 0.000 1.119 119 L CA 0.479 55.243 54.840 -0.126 0.000 0.871 119 L CB -0.108 41.906 42.059 -0.075 0.000 1.036 119 L HN 0.556 nan 8.230 nan 0.000 0.459 120 G N 1.000 109.696 108.800 -0.174 0.000 2.160 120 G HA2 -0.254 3.743 3.960 0.062 0.000 0.244 120 G HA3 -0.254 3.743 3.960 0.062 0.000 0.244 120 G C -0.159 174.613 174.900 -0.213 0.000 1.022 120 G CA -0.088 44.898 45.100 -0.189 0.000 0.741 120 G HN 0.222 nan 8.290 nan 0.000 0.508 121 L N -0.392 120.687 121.223 -0.240 0.000 2.342 121 L HA 0.836 5.213 4.340 0.062 0.000 0.271 121 L C 0.941 177.533 176.870 -0.464 0.000 1.008 121 L CA -0.549 54.095 54.840 -0.327 0.000 0.818 121 L CB 2.066 43.930 42.059 -0.324 0.000 1.296 121 L HN 0.233 nan 8.230 nan 0.000 0.427 122 G N 0.420 108.925 108.800 -0.491 0.000 2.932 122 G HA2 0.732 4.729 3.960 0.062 0.000 0.283 122 G HA3 0.732 4.729 3.960 0.062 0.000 0.283 122 G C -1.578 172.901 174.900 -0.703 0.000 1.336 122 G CA -0.402 44.386 45.100 -0.520 0.000 1.056 122 G HN 0.242 nan 8.290 nan 0.000 0.522 123 F N 0.082 119.999 119.950 -0.056 0.000 2.507 123 F HA 0.383 4.947 4.527 0.063 0.000 0.325 123 F C 0.458 176.218 175.800 -0.067 0.000 1.116 123 F CA -0.905 57.069 58.000 -0.044 0.000 0.930 123 F CB 2.124 41.110 39.000 -0.024 0.000 1.146 123 F HN 0.361 nan 8.300 nan 0.000 0.447 124 D N 1.137 121.611 120.400 0.123 0.000 2.475 124 D HA 0.510 5.187 4.640 0.062 0.000 0.286 124 D C -0.121 176.198 176.300 0.032 0.000 1.205 124 D CA -0.288 53.741 54.000 0.049 0.000 1.092 124 D CB 1.326 42.166 40.800 0.067 0.000 1.147 124 D HN 0.608 nan 8.370 nan 0.000 0.575 125 A N 0.662 123.508 122.820 0.043 0.000 2.531 125 A HA 0.164 4.522 4.320 0.062 0.000 0.236 125 A C 0.623 178.253 177.584 0.078 0.000 1.062 125 A CA 0.089 52.136 52.037 0.017 0.000 0.760 125 A CB 0.041 19.148 19.000 0.177 0.000 0.995 125 A HN 0.413 nan 8.150 nan 0.000 0.501 126 M N 2.033 121.647 119.600 0.023 0.000 2.228 126 M HA 0.210 4.727 4.480 0.062 0.000 0.326 126 M C 0.061 176.389 176.300 0.048 0.000 1.122 126 M CA 0.176 55.513 55.300 0.062 0.000 1.161 126 M CB 0.142 32.797 32.600 0.090 0.000 1.437 126 M HN 0.666 nan 8.290 nan 0.000 0.465 127 N N 0.867 119.525 118.700 -0.070 0.000 2.399 127 N HA 0.288 5.066 4.740 0.062 0.000 0.284 127 N C -0.949 174.328 175.510 -0.389 0.000 1.025 127 N CA -0.212 52.670 53.050 -0.280 0.000 0.885 127 N CB 1.824 39.927 38.487 -0.641 0.000 1.339 127 N HN 0.631 nan 8.380 nan 0.000 0.487 128 S N 1.591 117.198 115.700 -0.154 0.000 2.617 128 S HA 0.323 4.830 4.470 0.062 0.000 0.269 128 S C 0.030 174.644 174.600 0.023 0.000 1.292 128 S CA -0.684 57.531 58.200 0.025 0.000 1.010 128 S CB 1.538 64.790 63.200 0.087 0.000 0.944 128 S HN 0.532 nan 8.310 nan 0.000 0.536 129 N N 0.909 119.609 118.700 0.000 0.000 2.617 129 N HA 0.249 5.026 4.740 0.062 0.000 0.263 129 N C -0.533 174.485 175.510 -0.821 0.000 1.074 129 N CA -0.378 52.318 53.050 -0.591 0.000 0.841 129 N CB 1.237 39.226 38.487 -0.830 0.000 1.221 129 N HN 0.860 nan 8.380 nan 0.000 0.529 130 T N -0.023 114.100 114.554 -0.718 0.000 3.380 130 T HA 0.221 4.608 4.350 0.062 0.000 0.289 130 T C 0.407 174.704 174.700 -0.672 0.000 1.012 130 T CA -0.497 61.028 62.100 -0.958 0.000 0.944 130 T CB -1.189 67.024 68.868 -1.091 0.000 1.172 130 T HN 0.253 nan 8.240 nan 0.000 0.502 131 F N 0.384 120.154 119.950 -0.300 0.000 2.688 131 F HA 0.662 5.227 4.527 0.062 0.000 0.310 131 F C 0.131 175.920 175.800 -0.018 0.000 1.098 131 F CA -1.046 56.833 58.000 -0.201 0.000 1.228 131 F CB -0.187 38.646 39.000 -0.278 0.000 1.042 131 F HN 0.313 nan 8.300 nan 0.000 0.557 132 S N -1.202 114.427 115.700 -0.117 0.000 2.565 132 S HA 0.490 4.998 4.470 0.062 0.000 0.269 132 S C -1.761 172.859 174.600 0.032 0.000 1.153 132 S CA -0.939 57.275 58.200 0.024 0.000 0.835 132 S CB 2.077 65.301 63.200 0.040 0.000 1.122 132 S HN 0.016 nan 8.310 nan 0.000 0.462 133 D N 1.302 121.717 120.400 0.025 0.000 2.198 133 D HA 0.688 5.366 4.640 0.062 0.000 0.245 133 D C 0.099 176.379 176.300 -0.033 0.000 1.079 133 D CA -0.007 53.965 54.000 -0.047 0.000 0.854 133 D CB 1.702 42.452 40.800 -0.084 0.000 1.148 133 D HN 0.853 nan 8.370 nan 0.000 0.456 134 A N 2.898 125.682 122.820 -0.059 0.000 2.282 134 A HA 0.647 5.005 4.320 0.062 0.000 0.319 134 A C -2.341 175.225 177.584 -0.029 0.000 1.121 134 A CA -1.381 50.644 52.037 -0.020 0.000 0.836 134 A CB 0.214 19.201 19.000 -0.022 0.000 1.146 134 A HN 0.324 nan 8.150 nan 0.000 0.494 135 P HA 0.296 nan 4.420 nan 0.000 0.265 135 P C 0.924 178.207 177.300 -0.029 0.000 1.193 135 P CA 1.848 64.940 63.100 -0.012 0.000 0.765 135 P CB 0.621 32.326 31.700 0.007 0.000 0.823 136 G N 1.525 110.299 108.800 -0.044 0.000 2.184 136 G HA2 -0.313 3.684 3.960 0.062 0.000 0.264 136 G HA3 -0.313 3.684 3.960 0.062 0.000 0.264 136 G C 0.308 175.156 174.900 -0.086 0.000 0.975 136 G CA -0.008 45.058 45.100 -0.056 0.000 0.642 136 G HN 0.669 nan 8.290 nan 0.000 0.536 137 Q N 0.158 119.893 119.800 -0.107 0.000 2.300 137 Q HA 0.553 4.931 4.340 0.062 0.000 0.280 137 Q C 1.750 177.624 176.000 -0.210 0.000 1.033 137 Q CA 0.653 56.360 55.803 -0.159 0.000 0.903 137 Q CB 0.730 29.345 28.738 -0.206 0.000 1.195 137 Q HN 0.700 nan 8.270 nan 0.000 0.386 138 A N 5.173 127.839 122.820 -0.256 0.000 1.898 138 A HA -0.072 4.286 4.320 0.062 0.000 0.216 138 A C 0.209 177.423 177.584 -0.617 0.000 1.181 138 A CA 1.041 52.824 52.037 -0.424 0.000 0.620 138 A CB -0.016 18.699 19.000 -0.476 0.000 0.819 138 A HN 0.807 nan 8.150 nan 0.000 0.442 139 H N -0.769 118.161 119.070 -0.233 0.000 2.529 139 H HA 0.423 5.016 4.556 0.062 0.000 0.348 139 H C -0.698 174.370 175.328 -0.434 0.000 1.079 139 H CA -0.558 55.325 56.048 -0.274 0.000 1.198 139 H CB 1.533 31.137 29.762 -0.262 0.000 1.521 139 H HN 0.239 nan 8.280 nan 0.000 0.514 140 S N 1.637 117.222 115.700 -0.191 0.000 2.580 140 S HA 0.074 4.581 4.470 0.062 0.000 0.274 140 S C 0.099 174.589 174.600 -0.184 0.000 1.329 140 S CA -0.359 57.700 58.200 -0.235 0.000 1.036 140 S CB 0.228 63.375 63.200 -0.089 0.000 0.919 140 S HN 0.444 nan 8.310 nan 0.000 0.515 141 Y N 2.751 123.045 120.300 -0.010 0.000 2.532 141 Y HA 0.296 4.884 4.550 0.063 0.000 0.283 141 Y C 1.775 177.683 175.900 0.014 0.000 1.181 141 Y CA -0.484 57.630 58.100 0.024 0.000 1.256 141 Y CB -0.470 37.966 38.460 -0.040 0.000 1.112 141 Y HN 0.728 nan 8.280 nan 0.000 0.521 142 K N 0.020 120.446 120.400 0.043 0.000 2.074 142 K HA -0.220 4.138 4.320 0.062 0.000 0.209 142 K C 0.170 176.610 176.600 -0.267 0.000 1.048 142 K CA 1.895 58.061 56.287 -0.202 0.000 0.926 142 K CB -0.157 32.061 32.500 -0.471 0.000 0.713 142 K HN 0.315 nan 8.250 nan 0.000 0.444 143 Y N -0.194 120.214 120.300 0.180 0.000 2.658 143 Y HA 0.357 4.944 4.550 0.062 0.000 0.276 143 Y C 0.520 176.423 175.900 0.005 0.000 1.167 143 Y CA 0.091 58.216 58.100 0.043 0.000 1.230 143 Y CB 1.071 39.477 38.460 -0.091 0.000 1.144 143 Y HN 0.296 nan 8.280 nan 0.000 0.529 144 G N -0.549 108.408 108.800 0.261 0.000 2.371 144 G HA2 0.195 4.193 3.960 0.062 0.000 0.663 144 G HA3 0.195 4.193 3.960 0.062 0.000 0.663 144 G C 0.011 175.114 174.900 0.338 0.000 1.311 144 G CA -0.229 44.999 45.100 0.214 0.000 0.985 144 G HN 0.323 nan 8.290 nan 0.000 0.566 145 S N -1.266 114.526 115.700 0.154 0.000 4.163 145 S HA 0.335 4.843 4.470 0.062 0.000 0.164 145 S C 2.005 176.645 174.600 0.066 0.000 0.896 145 S CA 0.601 58.821 58.200 0.032 0.000 1.125 145 S CB -0.214 62.674 63.200 -0.519 0.000 1.698 145 S HN 0.929 nan 8.310 nan 0.000 0.817 146 L N 2.843 124.063 121.223 -0.005 0.000 2.362 146 L HA 0.095 4.473 4.340 0.062 0.000 0.219 146 L C 2.026 178.952 176.870 0.094 0.000 1.134 146 L CA 1.399 56.248 54.840 0.015 0.000 0.807 146 L CB -0.431 41.602 42.059 -0.045 0.000 0.927 146 L HN 0.710 nan 8.230 nan 0.000 0.447 147 S N -3.358 112.438 115.700 0.160 0.000 2.650 147 S HA 0.061 4.568 4.470 0.062 0.000 0.240 147 S C 0.644 175.338 174.600 0.156 0.000 1.007 147 S CA -0.619 57.687 58.200 0.175 0.000 0.984 147 S CB -0.268 63.060 63.200 0.213 0.000 0.910 147 S HN 0.292 nan 8.310 nan 0.000 0.509 148 H N 2.868 121.988 119.070 0.084 0.000 2.948 148 H HA 0.062 4.655 4.556 0.062 0.000 0.351 148 H C 1.607 176.969 175.328 0.056 0.000 1.079 148 H CA 1.705 57.808 56.048 0.091 0.000 1.407 148 H CB 1.457 31.286 29.762 0.112 0.000 1.373 148 H HN 0.445 nan 8.280 nan 0.000 0.605 149 T N 1.023 115.609 114.554 0.053 0.000 2.915 149 T HA -0.161 4.227 4.350 0.062 0.000 0.269 149 T C 0.928 175.743 174.700 0.192 0.000 1.071 149 T CA 0.680 62.834 62.100 0.091 0.000 1.132 149 T CB -0.085 68.769 68.868 -0.023 0.000 0.878 149 T HN 0.447 nan 8.240 nan 0.000 0.479 150 N N 0.956 119.918 118.700 0.437 0.000 2.422 150 N HA 0.538 5.315 4.740 0.062 0.000 0.264 150 N C 1.115 176.621 175.510 -0.006 0.000 1.063 150 N CA 0.302 53.428 53.050 0.126 0.000 0.959 150 N CB 1.102 39.581 38.487 -0.013 0.000 1.087 150 N HN 0.188 nan 8.380 nan 0.000 0.483 151 A N 3.945 126.745 122.820 -0.034 0.000 1.908 151 A HA -0.143 4.214 4.320 0.062 0.000 0.218 151 A C 2.076 179.593 177.584 -0.112 0.000 1.181 151 A CA 1.974 53.981 52.037 -0.051 0.000 0.627 151 A CB -1.185 17.792 19.000 -0.039 0.000 0.818 151 A HN 0.782 nan 8.150 nan 0.000 0.445 152 A N -1.199 121.498 122.820 -0.206 0.000 1.972 152 A HA -0.064 4.293 4.320 0.062 0.000 0.219 152 A C 2.277 179.629 177.584 -0.387 0.000 1.169 152 A CA 2.232 54.089 52.037 -0.300 0.000 0.635 152 A CB -1.116 17.619 19.000 -0.442 0.000 0.810 152 A HN 0.446 nan 8.150 nan 0.000 0.446 153 T N -0.361 113.906 114.554 -0.478 0.000 2.777 153 T HA -0.097 4.290 4.350 0.062 0.000 0.266 153 T C 2.051 176.724 174.700 -0.045 0.000 1.040 153 T CA 1.341 63.247 62.100 -0.324 0.000 1.141 153 T CB -0.205 68.316 68.868 -0.579 0.000 0.868 153 T HN 0.513 nan 8.240 nan 0.000 0.444 154 R N 1.121 121.600 120.500 -0.035 0.000 2.081 154 R HA 0.055 4.433 4.340 0.062 0.000 0.235 154 R C 2.847 179.152 176.300 0.009 0.000 1.131 154 R CA 1.245 57.358 56.100 0.022 0.000 0.960 154 R CB -0.522 29.789 30.300 0.019 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N 1.297 124.107 122.820 -0.016 0.000 1.908 155 A HA -0.262 4.095 4.320 0.062 0.000 0.218 155 A C 2.148 179.749 177.584 0.029 0.000 1.181 155 A CA 1.521 53.555 52.037 -0.006 0.000 0.627 155 A CB -0.564 18.425 19.000 -0.019 0.000 0.818 155 A HN 0.401 nan 8.150 nan 0.000 0.445 156 Q N -0.555 119.280 119.800 0.059 0.000 2.084 156 Q HA -0.138 4.240 4.340 0.062 0.000 0.202 156 Q C 2.154 178.250 176.000 0.161 0.000 0.978 156 Q CA 1.655 57.528 55.803 0.115 0.000 0.844 156 Q CB -0.342 28.484 28.738 0.148 0.000 0.898 156 Q HN 0.601 nan 8.270 nan 0.000 0.426 157 A N -0.074 122.847 122.820 0.168 0.000 1.898 157 A HA -0.107 4.250 4.320 0.062 0.000 0.216 157 A C 2.200 179.819 177.584 0.057 0.000 1.181 157 A CA 1.383 53.479 52.037 0.099 0.000 0.620 157 A CB -0.648 18.338 19.000 -0.023 0.000 0.819 157 A HN 0.304 nan 8.150 nan 0.000 0.442 158 V N 0.143 120.070 119.914 0.022 0.000 2.343 158 V HA -0.233 3.925 4.120 0.062 0.000 0.247 158 V C 2.646 178.736 176.094 -0.007 0.000 1.051 158 V CA 2.434 64.726 62.300 -0.013 0.000 1.036 158 V CB -0.634 31.170 31.823 -0.032 0.000 0.654 158 V HN 0.727 nan 8.190 nan 0.000 0.451 159 E N 0.013 120.224 120.200 0.018 0.000 2.077 159 E HA -0.266 4.121 4.350 0.062 0.000 0.193 159 E C 2.228 178.834 176.600 0.011 0.000 0.989 159 E CA 1.787 58.191 56.400 0.007 0.000 0.800 159 E CB -0.556 29.158 29.700 0.023 0.000 0.746 159 E HN 0.741 nan 8.360 nan 0.000 0.452 160 H N 0.237 119.295 119.070 -0.020 0.000 2.319 160 H HA -0.093 4.500 4.556 0.062 0.000 0.299 160 H C 1.682 176.977 175.328 -0.055 0.000 1.092 160 H CA 1.753 57.784 56.048 -0.029 0.000 1.302 160 H CB -0.032 29.724 29.762 -0.010 0.000 1.373 160 H HN 0.204 nan 8.280 nan 0.000 0.497 161 N N 0.669 119.306 118.700 -0.105 0.000 2.166 161 N HA -0.116 4.661 4.740 0.062 0.000 0.186 161 N C 2.339 177.741 175.510 -0.181 0.000 1.019 161 N CA 0.935 53.893 53.050 -0.154 0.000 0.856 161 N CB -0.054 38.401 38.487 -0.054 0.000 0.993 161 N HN 0.394 nan 8.380 nan 0.000 0.426 162 L N 1.116 122.249 121.223 -0.150 0.000 2.141 162 L HA -0.107 4.270 4.340 0.062 0.000 0.209 162 L C 2.431 179.192 176.870 -0.183 0.000 1.094 162 L CA 0.913 55.654 54.840 -0.164 0.000 0.763 162 L CB -0.329 41.653 42.059 -0.129 0.000 0.908 162 L HN 0.219 nan 8.230 nan 0.000 0.437 163 E N -0.216 119.872 120.200 -0.186 0.000 2.106 163 E HA -0.223 4.164 4.350 0.062 0.000 0.192 163 E C 2.327 178.810 176.600 -0.195 0.000 0.984 163 E CA 1.409 57.703 56.400 -0.176 0.000 0.806 163 E CB 0.043 29.642 29.700 -0.167 0.000 0.750 163 E HN 0.533 nan 8.360 nan 0.000 0.458 164 C N 0.412 119.555 119.300 -0.261 0.000 2.425 164 C HA -0.091 4.406 4.460 0.062 0.000 0.277 164 C C 2.514 177.464 174.990 -0.067 0.000 1.280 164 C CA 0.347 59.256 59.018 -0.182 0.000 1.744 164 C CB -0.821 26.793 27.740 -0.209 0.000 1.989 164 C HN 0.491 nan 8.230 nan 0.000 0.491 165 I N 0.650 121.130 120.570 -0.150 0.000 2.252 165 I HA -0.160 4.048 4.170 0.062 0.000 0.245 165 I C 2.591 178.545 176.117 -0.272 0.000 1.102 165 I CA 1.303 62.410 61.300 -0.322 0.000 1.385 165 I CB -0.555 37.130 38.000 -0.524 0.000 1.064 165 I HN 0.320 nan 8.210 nan 0.000 0.414 166 E N 0.927 121.006 120.200 -0.202 0.000 2.077 166 E HA -0.188 4.200 4.350 0.062 0.000 0.193 166 E C 2.267 178.825 176.600 -0.070 0.000 0.989 166 E CA 1.358 57.672 56.400 -0.143 0.000 0.800 166 E CB -0.276 29.351 29.700 -0.122 0.000 0.746 166 E HN 0.533 nan 8.360 nan 0.000 0.452 167 I N 0.598 121.136 120.570 -0.055 0.000 2.179 167 I HA -0.182 4.025 4.170 0.062 0.000 0.242 167 I C 2.497 178.619 176.117 0.009 0.000 1.088 167 I CA 1.299 62.576 61.300 -0.038 0.000 1.357 167 I CB -0.597 37.369 38.000 -0.057 0.000 1.051 167 I HN 0.117 nan 8.210 nan 0.000 0.409 168 G N 0.912 109.784 108.800 0.121 0.000 2.418 168 G HA2 -0.231 3.767 3.960 0.062 0.000 0.217 168 G HA3 -0.231 3.767 3.960 0.062 0.000 0.217 168 G C 1.727 176.839 174.900 0.352 0.000 1.158 168 G CA 0.558 45.828 45.100 0.282 0.000 0.771 168 G HN 0.321 nan 8.290 nan 0.000 0.545 169 K N 0.543 121.134 120.400 0.319 0.000 2.097 169 K HA 0.029 4.387 4.320 0.062 0.000 0.206 169 K C 2.834 179.507 176.600 0.122 0.000 1.049 169 K CA 0.977 57.406 56.287 0.237 0.000 0.933 169 K CB -0.169 32.340 32.500 0.015 0.000 0.717 169 K HN 0.290 nan 8.250 nan 0.000 0.442 170 A N 1.316 124.171 122.820 0.058 0.000 2.066 170 A HA -0.080 4.278 4.320 0.062 0.000 0.218 170 A C 1.931 179.532 177.584 0.027 0.000 1.157 170 A CA 1.084 53.137 52.037 0.028 0.000 0.670 170 A CB -0.342 18.657 19.000 -0.002 0.000 0.804 170 A HN 0.389 nan 8.150 nan 0.000 0.453 171 I N -5.456 115.118 120.570 0.007 0.000 4.070 171 I HA 0.537 4.745 4.170 0.062 0.000 0.328 171 I C 1.167 177.375 176.117 0.151 0.000 1.298 171 I CA 0.508 61.802 61.300 -0.011 0.000 1.173 171 I CB 0.211 37.983 38.000 -0.381 0.000 1.051 171 I HN 0.310 nan 8.210 nan 0.000 0.409 172 G N 0.502 109.381 108.800 0.131 0.000 2.168 172 G HA2 -0.219 3.779 3.960 0.062 0.000 0.197 172 G HA3 -0.219 3.779 3.960 0.062 0.000 0.197 172 G C 0.367 175.306 174.900 0.064 0.000 0.997 172 G CA 0.098 45.276 45.100 0.130 0.000 0.658 172 G HN 0.629 nan 8.290 nan 0.000 0.513 173 S N -0.210 115.504 115.700 0.023 0.000 2.593 173 S HA 0.606 5.114 4.470 0.062 0.000 0.269 173 S C 0.865 175.079 174.600 -0.643 0.000 1.334 173 S CA 0.266 58.339 58.200 -0.211 0.000 1.015 173 S CB 0.736 63.813 63.200 -0.205 0.000 0.912 173 S HN 0.188 nan 8.310 nan 0.000 0.541 174 K N 1.454 121.270 120.400 -0.974 0.000 2.706 174 K HA 0.491 4.848 4.320 0.062 0.000 0.203 174 K C -0.637 175.085 176.600 -1.462 0.000 1.102 174 K CA -0.050 55.392 56.287 -1.407 0.000 1.058 174 K CB 0.642 32.798 32.500 -0.574 0.000 0.779 174 K HN 0.618 nan 8.250 nan 0.000 0.483 175 A N 0.642 122.510 122.820 -1.587 0.000 2.583 175 A HA 0.607 4.965 4.320 0.062 0.000 0.292 175 A C -2.197 175.197 177.584 -0.316 0.000 1.045 175 A CA -0.756 50.846 52.037 -0.725 0.000 0.672 175 A CB 1.124 19.813 19.000 -0.519 0.000 1.283 175 A HN 0.101 nan 8.150 nan 0.000 0.419 176 L N 0.901 122.118 121.223 -0.010 0.000 2.349 176 L HA 0.779 5.156 4.340 0.062 0.000 0.278 176 L C -0.480 176.447 176.870 0.095 0.000 0.996 176 L CA 0.273 55.191 54.840 0.130 0.000 0.825 176 L CB 1.982 44.165 42.059 0.205 0.000 1.243 176 L HN 0.655 nan 8.230 nan 0.000 0.412 177 T N 4.688 119.343 114.554 0.168 0.000 2.749 177 T HA 0.543 4.931 4.350 0.062 0.000 0.287 177 T C -0.567 174.244 174.700 0.185 0.000 0.970 177 T CA -0.285 61.963 62.100 0.247 0.000 0.980 177 T CB 1.112 70.153 68.868 0.288 0.000 0.924 177 T HN 0.354 nan 8.240 nan 0.000 0.456 178 V N 4.752 124.789 119.914 0.205 0.000 2.313 178 V HA 0.422 4.579 4.120 0.062 0.000 0.278 178 V C -0.838 175.411 176.094 0.258 0.000 1.017 178 V CA -0.983 61.429 62.300 0.188 0.000 0.823 178 V CB 0.613 32.521 31.823 0.142 0.000 1.010 178 V HN 0.902 nan 8.190 nan 0.000 0.443 179 W N 8.425 129.793 121.300 0.113 0.000 2.538 179 W HA 0.807 5.505 4.660 0.062 0.000 0.322 179 W C -0.753 175.840 176.519 0.123 0.000 1.028 179 W CA -0.943 56.458 57.345 0.093 0.000 1.228 179 W CB 1.284 30.780 29.460 0.061 0.000 1.356 179 W HN 0.591 nan 8.180 nan 0.000 0.452 180 I N 2.764 122.779 120.570 -0.925 0.000 3.002 180 I HA 0.823 5.030 4.170 0.062 0.000 0.310 180 I C 0.771 176.148 176.117 -1.234 0.000 1.087 180 I CA -1.206 59.576 61.300 -0.863 0.000 1.017 180 I CB 2.146 39.947 38.000 -0.333 0.000 1.226 180 I HN 0.636 nan 8.210 nan 0.000 0.443 181 G N 1.053 109.362 108.800 -0.818 0.000 3.042 181 G HA2 0.066 4.064 3.960 0.062 0.000 0.212 181 G HA3 0.066 4.064 3.960 0.062 0.000 0.212 181 G C -0.040 174.689 174.900 -0.285 0.000 1.166 181 G CA -0.137 44.630 45.100 -0.556 0.000 0.767 181 G HN 0.725 nan 8.290 nan 0.000 0.546 182 D N 0.950 121.212 120.400 -0.229 0.000 2.752 182 D HA 0.395 5.073 4.640 0.062 0.000 0.225 182 D C 0.944 177.194 176.300 -0.084 0.000 1.104 182 D CA 1.844 55.784 54.000 -0.100 0.000 0.832 182 D CB 0.780 41.552 40.800 -0.047 0.000 1.161 182 D HN 0.382 nan 8.370 nan 0.000 0.505 183 G N 0.130 108.918 108.800 -0.020 0.000 2.392 183 G HA2 0.515 4.513 3.960 0.062 0.000 0.260 183 G HA3 0.515 4.513 3.960 0.062 0.000 0.260 183 G C -1.361 173.590 174.900 0.085 0.000 1.226 183 G CA -0.161 44.945 45.100 0.010 0.000 0.913 183 G HN 0.770 nan 8.290 nan 0.000 0.483 184 S N -1.247 114.533 115.700 0.133 0.000 2.588 184 S HA 0.659 5.167 4.470 0.062 0.000 0.275 184 S C -0.371 174.367 174.600 0.230 0.000 1.130 184 S CA -0.710 57.625 58.200 0.226 0.000 0.855 184 S CB 2.233 65.628 63.200 0.325 0.000 1.116 184 S HN 0.416 nan 8.310 nan 0.000 0.472 185 N N -0.481 118.341 118.700 0.203 0.000 2.220 185 N HA 0.416 5.193 4.740 0.062 0.000 0.195 185 N C -1.425 173.856 175.510 -0.382 0.000 1.123 185 N CA 0.190 53.219 53.050 -0.034 0.000 0.874 185 N CB 0.086 38.484 38.487 -0.147 0.000 0.995 185 N HN 0.596 nan 8.380 nan 0.000 0.498 186 F N 0.101 120.132 119.950 0.135 0.000 2.569 186 F HA 0.458 5.023 4.527 0.063 0.000 0.312 186 F C -2.262 173.349 175.800 -0.315 0.000 1.109 186 F CA -2.463 55.483 58.000 -0.090 0.000 0.919 186 F CB 2.019 40.992 39.000 -0.045 0.000 1.211 186 F HN -0.297 nan 8.300 nan 0.000 0.446 187 P HA 0.212 nan 4.420 nan 0.000 0.268 187 P C 0.693 177.885 177.300 -0.181 0.000 1.204 187 P CA 1.179 63.898 63.100 -0.635 0.000 0.768 187 P CB 0.766 32.130 31.700 -0.559 0.000 0.842 188 G N 2.273 110.991 108.800 -0.136 0.000 2.284 188 G HA2 -0.362 3.635 3.960 0.062 0.000 0.247 188 G HA3 -0.362 3.635 3.960 0.062 0.000 0.247 188 G C 1.278 176.131 174.900 -0.078 0.000 1.012 188 G CA 0.507 45.536 45.100 -0.119 0.000 0.618 188 G HN 0.565 nan 8.290 nan 0.000 0.521 189 Q N 0.589 120.388 119.800 -0.000 0.000 2.096 189 Q HA 0.062 4.440 4.340 0.062 0.000 0.204 189 Q C 0.900 176.899 176.000 -0.002 0.000 0.982 189 Q CA 1.801 57.622 55.803 0.030 0.000 0.850 189 Q CB -0.092 28.745 28.738 0.165 0.000 0.901 189 Q HN 0.560 nan 8.270 nan 0.000 0.422 190 S N 0.734 116.437 115.700 0.005 0.000 2.536 190 S HA 0.287 4.794 4.470 0.062 0.000 0.298 190 S C -0.838 173.672 174.600 -0.149 0.000 1.083 190 S CA -0.916 57.275 58.200 -0.015 0.000 0.995 190 S CB 1.542 64.802 63.200 0.100 0.000 1.058 190 S HN 0.328 nan 8.310 nan 0.000 0.488 191 N N 1.932 120.574 118.700 -0.097 0.000 2.420 191 N HA 0.145 4.922 4.740 0.062 0.000 0.249 191 N C 0.310 175.819 175.510 -0.001 0.000 1.033 191 N CA -0.312 52.657 53.050 -0.134 0.000 0.944 191 N CB 0.135 38.590 38.487 -0.054 0.000 1.113 191 N HN 0.378 nan 8.380 nan 0.000 0.502 192 F N 2.220 122.198 119.950 0.046 0.000 2.063 192 F HA -0.191 4.374 4.527 0.063 0.000 0.298 192 F C 2.465 178.302 175.800 0.062 0.000 1.109 192 F CA 1.289 59.306 58.000 0.029 0.000 1.212 192 F CB -1.221 37.779 39.000 -0.001 0.000 0.973 192 F HN 0.429 nan 8.300 nan 0.000 0.480 193 T N -0.038 114.676 114.554 0.267 0.000 2.737 193 T HA -0.138 4.250 4.350 0.062 0.000 0.265 193 T C 2.108 176.914 174.700 0.178 0.000 1.038 193 T CA 1.318 63.548 62.100 0.216 0.000 1.144 193 T CB -0.223 68.735 68.868 0.149 0.000 0.866 193 T HN 0.182 nan 8.240 nan 0.000 0.434 194 R N 0.970 121.542 120.500 0.119 0.000 2.096 194 R HA 0.061 4.439 4.340 0.062 0.000 0.235 194 R C 2.814 179.180 176.300 0.110 0.000 1.127 194 R CA 1.198 57.348 56.100 0.083 0.000 0.968 194 R CB -0.449 29.877 30.300 0.044 0.000 0.861 194 R HN 0.350 nan 8.270 nan 0.000 0.440 195 A N 0.891 123.796 122.820 0.142 0.000 1.902 195 A HA -0.189 4.169 4.320 0.062 0.000 0.217 195 A C 1.904 179.633 177.584 0.242 0.000 1.181 195 A CA 1.068 53.201 52.037 0.161 0.000 0.623 195 A CB -0.560 18.533 19.000 0.156 0.000 0.818 195 A HN 0.326 nan 8.150 nan 0.000 0.443 196 F N 1.144 121.134 119.950 0.068 0.000 2.234 196 F HA -0.050 4.514 4.527 0.062 0.000 0.299 196 F C 2.057 177.921 175.800 0.107 0.000 1.087 196 F CA 1.546 59.582 58.000 0.060 0.000 1.340 196 F CB -0.431 38.575 39.000 0.009 0.000 1.031 196 F HN 0.401 nan 8.300 nan 0.000 0.500 197 E N -0.201 120.023 120.200 0.040 0.000 2.072 197 E HA -0.191 4.196 4.350 0.062 0.000 0.191 197 E C 2.320 178.893 176.600 -0.044 0.000 0.985 197 E CA 1.053 57.403 56.400 -0.083 0.000 0.801 197 E CB -0.167 29.518 29.700 -0.024 0.000 0.750 197 E HN 0.414 nan 8.360 nan 0.000 0.452 198 R N -0.035 120.488 120.500 0.039 0.000 2.081 198 R HA -0.159 4.218 4.340 0.062 0.000 0.235 198 R C 2.338 178.669 176.300 0.053 0.000 1.131 198 R CA 1.369 57.495 56.100 0.043 0.000 0.960 198 R CB -0.437 29.908 30.300 0.075 0.000 0.856 198 R HN 0.274 nan 8.270 nan 0.000 0.436 199 Y N 1.757 122.050 120.300 -0.012 0.000 2.145 199 Y HA -0.195 4.392 4.550 0.062 0.000 0.286 199 Y C 2.002 177.856 175.900 -0.077 0.000 1.145 199 Y CA 1.487 59.586 58.100 -0.002 0.000 1.148 199 Y CB -0.315 38.208 38.460 0.106 0.000 0.981 199 Y HN -0.070 nan 8.280 nan 0.000 0.507 200 L N -0.770 120.420 121.223 -0.056 0.000 2.042 200 L HA -0.254 4.124 4.340 0.062 0.000 0.210 200 L C 2.831 179.575 176.870 -0.210 0.000 1.076 200 L CA 1.727 56.440 54.840 -0.212 0.000 0.749 200 L CB -0.841 41.007 42.059 -0.352 0.000 0.893 200 L HN 0.268 nan 8.230 nan 0.000 0.432 201 S N -0.553 115.052 115.700 -0.157 0.000 2.383 201 S HA -0.124 4.384 4.470 0.062 0.000 0.227 201 S C 2.094 176.617 174.600 -0.129 0.000 1.026 201 S CA 1.123 59.249 58.200 -0.123 0.000 0.981 201 S CB -0.024 63.126 63.200 -0.084 0.000 0.818 201 S HN 0.436 nan 8.310 nan 0.000 0.472 202 A N 1.724 124.452 122.820 -0.153 0.000 1.898 202 A HA 0.041 4.399 4.320 0.062 0.000 0.216 202 A C 2.232 179.698 177.584 -0.196 0.000 1.181 202 A CA 1.416 53.360 52.037 -0.154 0.000 0.620 202 A CB -0.545 18.365 19.000 -0.150 0.000 0.819 202 A HN 0.530 nan 8.150 nan 0.000 0.442 203 M N -0.348 119.063 119.600 -0.316 0.000 2.229 203 M HA -0.084 4.433 4.480 0.062 0.000 0.264 203 M C 2.429 178.659 176.300 -0.117 0.000 1.063 203 M CA 1.387 56.522 55.300 -0.274 0.000 1.114 203 M CB -1.338 31.010 32.600 -0.420 0.000 1.387 203 M HN 0.504 nan 8.290 nan 0.000 0.420 204 A N 0.073 122.820 122.820 -0.123 0.000 1.972 204 A HA -0.159 4.199 4.320 0.062 0.000 0.219 204 A C 2.063 179.642 177.584 -0.008 0.000 1.169 204 A CA 1.484 53.481 52.037 -0.066 0.000 0.635 204 A CB -0.557 18.382 19.000 -0.102 0.000 0.810 204 A HN 0.557 nan 8.150 nan 0.000 0.446 205 E N -0.327 119.845 120.200 -0.046 0.000 2.106 205 E HA -0.109 4.278 4.350 0.062 0.000 0.192 205 E C 1.847 178.425 176.600 -0.038 0.000 0.984 205 E CA 1.094 57.470 56.400 -0.040 0.000 0.806 205 E CB -0.247 29.420 29.700 -0.055 0.000 0.750 205 E HN 0.706 nan 8.360 nan 0.000 0.458 206 I N 0.267 120.810 120.570 -0.046 0.000 2.252 206 I HA -0.271 3.937 4.170 0.062 0.000 0.245 206 I C 2.361 178.451 176.117 -0.045 0.000 1.102 206 I CA 0.999 62.263 61.300 -0.060 0.000 1.385 206 I CB -0.267 37.694 38.000 -0.065 0.000 1.064 206 I HN 0.124 nan 8.210 nan 0.000 0.414 207 Y N 2.186 122.422 120.300 -0.106 0.000 2.207 207 Y HA -0.264 4.323 4.550 0.061 0.000 0.287 207 Y C 2.434 178.278 175.900 -0.094 0.000 1.156 207 Y CA 1.662 59.707 58.100 -0.091 0.000 1.182 207 Y CB -0.125 38.288 38.460 -0.079 0.000 0.979 207 Y HN 0.008 nan 8.280 nan 0.000 0.521 208 K N -0.989 119.440 120.400 0.049 0.000 2.147 208 K HA -0.107 4.251 4.320 0.062 0.000 0.205 208 K C 1.900 178.423 176.600 -0.129 0.000 1.049 208 K CA 1.117 57.393 56.287 -0.019 0.000 0.936 208 K CB -0.446 32.050 32.500 -0.008 0.000 0.722 208 K HN 0.417 nan 8.250 nan 0.000 0.446 209 G N 0.854 109.556 108.800 -0.163 0.000 3.233 209 G HA2 0.059 4.056 3.960 0.062 0.000 0.227 209 G HA3 0.059 4.056 3.960 0.062 0.000 0.227 209 G C -0.095 174.612 174.900 -0.320 0.000 1.175 209 G CA -0.360 44.611 45.100 -0.215 0.000 0.781 209 G HN 0.029 nan 8.290 nan 0.000 0.542 210 L N 1.669 122.672 121.223 -0.367 0.000 2.281 210 L HA 0.483 4.861 4.340 0.062 0.000 0.285 210 L C -2.196 174.426 176.870 -0.413 0.000 1.074 210 L CA -1.965 52.609 54.840 -0.443 0.000 0.817 210 L CB 1.261 43.035 42.059 -0.475 0.000 1.168 210 L HN -0.169 nan 8.230 nan 0.000 0.434 211 P HA 0.111 nan 4.420 nan 0.000 0.269 211 P C -0.317 176.902 177.300 -0.134 0.000 1.215 211 P CA -0.153 62.755 63.100 -0.320 0.000 0.780 211 P CB 0.588 32.021 31.700 -0.446 0.000 0.898 212 D N 0.469 120.825 120.400 -0.074 0.000 2.310 212 D HA -0.129 4.548 4.640 0.062 0.000 0.212 212 D C 0.931 177.257 176.300 0.043 0.000 0.965 212 D CA 1.153 55.138 54.000 -0.025 0.000 0.879 212 D CB -0.286 40.504 40.800 -0.017 0.000 0.921 212 D HN 0.514 nan 8.370 nan 0.000 0.510 213 D N -1.428 119.041 120.400 0.114 0.000 2.328 213 D HA -0.065 4.613 4.640 0.062 0.000 0.221 213 D C 0.150 176.566 176.300 0.194 0.000 1.072 213 D CA -0.273 53.811 54.000 0.140 0.000 0.850 213 D CB -0.315 40.566 40.800 0.136 0.000 0.922 213 D HN 0.082 nan 8.370 nan 0.000 0.516 214 W N 0.871 122.097 121.300 -0.123 0.000 2.576 214 W HA 0.495 5.193 4.660 0.065 0.000 0.360 214 W C 0.453 176.840 176.519 -0.221 0.000 1.109 214 W CA -0.752 56.492 57.345 -0.169 0.000 1.237 214 W CB 1.203 30.550 29.460 -0.189 0.000 1.369 214 W HN -0.446 nan 8.180 nan 0.000 0.609 215 K N 1.812 122.126 120.400 -0.143 0.000 2.318 215 K HA 0.554 4.912 4.320 0.062 0.000 0.249 215 K C -1.615 174.698 176.600 -0.478 0.000 0.942 215 K CA -1.267 54.800 56.287 -0.367 0.000 0.808 215 K CB 2.206 34.284 32.500 -0.703 0.000 1.189 215 K HN 0.384 nan 8.250 nan 0.000 0.428 216 L N 3.201 124.239 121.223 -0.309 0.000 2.294 216 L HA 0.465 4.842 4.340 0.062 0.000 0.283 216 L C -1.520 175.308 176.870 -0.070 0.000 1.015 216 L CA -0.278 54.470 54.840 -0.153 0.000 0.831 216 L CB 0.210 42.294 42.059 0.042 0.000 1.217 216 L HN 0.293 nan 8.230 nan 0.000 0.420 217 F N 2.933 122.935 119.950 0.085 0.000 2.415 217 F HA 0.581 5.144 4.527 0.061 0.000 0.348 217 F C 0.640 176.492 175.800 0.085 0.000 1.119 217 F CA -0.831 57.205 58.000 0.058 0.000 1.069 217 F CB 1.522 40.523 39.000 0.002 0.000 1.124 217 F HN 0.547 nan 8.300 nan 0.000 0.472 218 S N 1.622 117.508 115.700 0.310 0.000 2.475 218 S HA 0.539 5.047 4.470 0.062 0.000 0.298 218 S C -0.681 174.046 174.600 0.212 0.000 1.119 218 S CA -0.907 57.456 58.200 0.272 0.000 1.085 218 S CB 1.957 65.341 63.200 0.307 0.000 1.028 218 S HN 0.685 nan 8.310 nan 0.000 0.489 219 E N 2.863 123.188 120.200 0.208 0.000 2.155 219 E HA 0.201 4.588 4.350 0.062 0.000 0.264 219 E C -0.209 176.516 176.600 0.209 0.000 0.886 219 E CA -0.760 55.712 56.400 0.121 0.000 0.752 219 E CB 0.571 30.329 29.700 0.097 0.000 1.133 219 E HN 0.912 nan 8.360 nan 0.000 0.414 220 H N 3.253 122.415 119.070 0.154 0.000 2.547 220 H HA 0.487 5.080 4.556 0.061 0.000 0.362 220 H C -0.803 174.617 175.328 0.154 0.000 1.181 220 H CA -0.624 55.491 56.048 0.112 0.000 1.376 220 H CB 1.305 31.098 29.762 0.052 0.000 1.488 220 H HN 0.384 nan 8.280 nan 0.000 0.583 221 K N 2.631 123.121 120.400 0.151 0.000 2.571 221 K HA 0.093 4.451 4.320 0.062 0.000 0.252 221 K C 0.623 177.201 176.600 -0.036 0.000 0.956 221 K CA -0.585 55.665 56.287 -0.062 0.000 0.822 221 K CB 2.526 34.896 32.500 -0.217 0.000 1.286 221 K HN 0.709 nan 8.250 nan 0.000 0.439 222 M N 3.285 122.870 119.600 -0.025 0.000 2.117 222 M HA -0.109 4.409 4.480 0.062 0.000 0.262 222 M C -0.403 175.990 176.300 0.154 0.000 1.065 222 M CA 1.708 57.058 55.300 0.084 0.000 1.114 222 M CB 0.120 32.847 32.600 0.212 0.000 1.361 222 M HN 0.617 nan 8.290 nan 0.000 0.408 223 Y N -2.453 117.805 120.300 -0.070 0.000 2.750 223 Y HA 0.503 5.091 4.550 0.063 0.000 0.335 223 Y C -1.138 174.706 175.900 -0.095 0.000 1.252 223 Y CA -1.735 56.321 58.100 -0.075 0.000 1.064 223 Y CB 0.279 38.755 38.460 0.026 0.000 1.321 223 Y HN 0.315 nan 8.280 nan 0.000 0.451 224 E N 1.647 121.727 120.200 -0.201 0.000 7.504 224 E HA -0.112 4.276 4.350 0.062 0.000 0.337 224 E C -2.386 174.109 176.600 -0.174 0.000 0.701 224 E CA 0.468 56.678 56.400 -0.317 0.000 1.302 224 E CB 0.170 29.767 29.700 -0.171 0.000 0.927 224 E HN 0.660 nan 8.360 nan 0.000 0.263 225 P HA -0.015 nan 4.420 nan 0.000 0.233 225 P C 0.232 177.014 177.300 -0.863 0.000 1.167 225 P CA 1.122 63.964 63.100 -0.431 0.000 0.770 225 P CB 0.215 31.827 31.700 -0.146 0.000 0.837 226 A N -0.197 122.281 122.820 -0.570 0.000 2.366 226 A HA 0.405 4.763 4.320 0.062 0.000 0.272 226 A C -0.052 177.245 177.584 -0.478 0.000 1.135 226 A CA -0.358 51.419 52.037 -0.432 0.000 0.804 226 A CB -0.306 18.592 19.000 -0.170 0.000 1.064 226 A HN -0.035 nan 8.150 nan 0.000 0.499 227 F N 1.126 121.124 119.950 0.079 0.000 2.653 227 F HA 0.201 4.765 4.527 0.062 0.000 0.304 227 F C 0.915 176.751 175.800 0.059 0.000 1.092 227 F CA 0.090 58.129 58.000 0.064 0.000 1.279 227 F CB -0.089 38.922 39.000 0.018 0.000 1.044 227 F HN 0.806 nan 8.300 nan 0.000 0.564 228 Y N -0.112 120.235 120.300 0.077 0.000 2.846 228 Y HA 0.360 4.948 4.550 0.063 0.000 0.258 228 Y C 0.528 176.467 175.900 0.066 0.000 1.077 228 Y CA 0.311 58.446 58.100 0.057 0.000 1.270 228 Y CB 0.242 38.730 38.460 0.048 0.000 1.476 228 Y HN -0.147 nan 8.280 nan 0.000 0.460 229 S N -0.092 115.465 115.700 -0.238 0.000 2.564 229 S HA 0.752 5.259 4.470 0.062 0.000 0.274 229 S C -1.078 173.448 174.600 -0.125 0.000 1.124 229 S CA -0.402 57.615 58.200 -0.305 0.000 0.869 229 S CB 2.147 65.217 63.200 -0.216 0.000 1.105 229 S HN 0.116 nan 8.310 nan 0.000 0.472 230 T N 2.271 116.719 114.554 -0.175 0.000 2.886 230 T HA 0.420 4.807 4.350 0.062 0.000 0.292 230 T C 1.218 175.799 174.700 -0.199 0.000 1.012 230 T CA -0.627 61.386 62.100 -0.146 0.000 0.982 230 T CB 1.627 70.421 68.868 -0.124 0.000 1.018 230 T HN 0.518 nan 8.240 nan 0.000 0.451 231 V N 2.757 122.563 119.914 -0.181 0.000 2.255 231 V HA -0.080 4.078 4.120 0.062 0.000 0.247 231 V C 1.298 177.153 176.094 -0.398 0.000 1.051 231 V CA 1.461 63.611 62.300 -0.250 0.000 1.018 231 V CB -0.219 31.490 31.823 -0.190 0.000 0.641 231 V HN 0.721 nan 8.190 nan 0.000 0.445 232 V N 3.146 122.850 119.914 -0.351 0.000 2.125 232 V HA 0.122 4.279 4.120 0.062 0.000 0.263 232 V C 1.322 177.333 176.094 -0.138 0.000 1.365 232 V CA 0.009 62.134 62.300 -0.292 0.000 1.276 232 V CB 0.496 32.186 31.823 -0.221 0.000 1.350 232 V HN 0.631 nan 8.190 nan 0.000 0.487 233 Q N 2.052 121.735 119.800 -0.196 0.000 2.212 233 Q HA -0.014 4.363 4.340 0.062 0.000 0.199 233 Q C 0.187 176.163 176.000 -0.040 0.000 0.950 233 Q CA 1.521 57.252 55.803 -0.121 0.000 0.863 233 Q CB 0.460 29.077 28.738 -0.201 0.000 0.944 233 Q HN 0.775 nan 8.270 nan 0.000 0.465 234 D N -2.003 118.328 120.400 -0.116 0.000 2.752 234 D HA 0.031 4.709 4.640 0.062 0.000 0.313 234 D C 0.825 176.853 176.300 -0.454 0.000 1.225 234 D CA -0.489 53.403 54.000 -0.179 0.000 0.976 234 D CB -0.909 39.824 40.800 -0.111 0.000 1.443 234 D HN 0.136 nan 8.370 nan 0.000 0.515 235 W N 0.583 121.431 121.300 -0.753 0.000 2.465 235 W HA 0.127 4.827 4.660 0.066 0.000 0.268 235 W C 0.985 177.379 176.519 -0.209 0.000 1.242 235 W CA 1.048 58.045 57.345 -0.580 0.000 1.248 235 W CB -1.238 28.005 29.460 -0.361 0.000 1.118 235 W HN 0.443 nan 8.180 nan 0.000 0.587 236 G N 1.571 109.772 108.800 -0.999 0.000 2.414 236 G HA2 -0.238 3.760 3.960 0.062 0.000 0.215 236 G HA3 -0.238 3.760 3.960 0.062 0.000 0.215 236 G C 1.502 176.147 174.900 -0.425 0.000 1.188 236 G CA 1.987 46.524 45.100 -0.937 0.000 0.783 236 G HN 0.279 nan 8.290 nan 0.000 0.537 237 T N 1.014 115.344 114.554 -0.374 0.000 2.788 237 T HA -0.128 4.260 4.350 0.062 0.000 0.268 237 T C 2.339 176.969 174.700 -0.117 0.000 1.044 237 T CA 1.242 63.146 62.100 -0.326 0.000 1.139 237 T CB -0.260 68.299 68.868 -0.516 0.000 0.867 237 T HN 0.219 nan 8.240 nan 0.000 0.454 238 N N 0.503 119.160 118.700 -0.072 0.000 2.120 238 N HA -0.110 4.667 4.740 0.062 0.000 0.188 238 N C 1.563 177.149 175.510 0.127 0.000 1.024 238 N CA 1.130 54.236 53.050 0.094 0.000 0.852 238 N CB -0.452 38.155 38.487 0.200 0.000 1.003 238 N HN 0.492 nan 8.380 nan 0.000 0.424 239 Y N 1.191 121.484 120.300 -0.011 0.000 2.181 239 Y HA -0.070 4.517 4.550 0.061 0.000 0.288 239 Y C 2.130 178.038 175.900 0.014 0.000 1.146 239 Y CA 1.407 59.514 58.100 0.011 0.000 1.164 239 Y CB -0.441 37.961 38.460 -0.097 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.431 120.767 121.223 -0.041 0.000 2.079 240 L HA -0.258 4.120 4.340 0.062 0.000 0.210 240 L C 2.408 179.267 176.870 -0.017 0.000 1.081 240 L CA 1.532 56.351 54.840 -0.036 0.000 0.752 240 L CB -0.613 41.537 42.059 0.151 0.000 0.896 240 L HN 0.294 nan 8.230 nan 0.000 0.433 241 I N -0.152 120.486 120.570 0.114 0.000 2.113 241 I HA -0.279 3.928 4.170 0.062 0.000 0.238 241 I C 2.852 178.971 176.117 0.003 0.000 1.070 241 I CA 1.267 62.654 61.300 0.144 0.000 1.332 241 I CB -0.505 37.683 38.000 0.314 0.000 1.044 241 I HN 0.184 nan 8.210 nan 0.000 0.402 242 A N 0.058 122.869 122.820 -0.014 0.000 1.908 242 A HA -0.314 4.043 4.320 0.062 0.000 0.218 242 A C 2.230 179.721 177.584 -0.154 0.000 1.181 242 A CA 2.141 54.156 52.037 -0.038 0.000 0.627 242 A CB -0.716 18.298 19.000 0.022 0.000 0.818 242 A HN 0.435 nan 8.150 nan 0.000 0.445 243 Q N -0.461 119.138 119.800 -0.335 0.000 2.084 243 Q HA -0.106 4.272 4.340 0.062 0.000 0.202 243 Q C 2.050 177.922 176.000 -0.214 0.000 0.978 243 Q CA 2.507 58.103 55.803 -0.344 0.000 0.844 243 Q CB -0.872 27.497 28.738 -0.616 0.000 0.898 243 Q HN 0.594 nan 8.270 nan 0.000 0.426 244 T N 0.671 115.107 114.554 -0.197 0.000 2.737 244 T HA -0.049 4.338 4.350 0.062 0.000 0.265 244 T C 1.715 176.275 174.700 -0.232 0.000 1.038 244 T CA 1.256 63.250 62.100 -0.176 0.000 1.144 244 T CB -0.221 68.553 68.868 -0.156 0.000 0.866 244 T HN 0.214 nan 8.240 nan 0.000 0.434 245 L N 0.183 121.247 121.223 -0.265 0.000 2.046 245 L HA 0.181 4.558 4.340 0.062 0.000 0.208 245 L C 1.486 177.861 176.870 -0.824 0.000 1.077 245 L CA 0.923 55.479 54.840 -0.474 0.000 0.747 245 L CB -0.651 41.206 42.059 -0.335 0.000 0.896 245 L HN 0.513 nan 8.230 nan 0.000 0.432 246 G N -2.755 105.753 108.800 -0.486 0.000 2.359 246 G HA2 0.015 4.012 3.960 0.062 0.000 0.314 246 G HA3 0.015 4.012 3.960 0.062 0.000 0.314 246 G C -2.622 172.276 174.900 -0.003 0.000 1.364 246 G CA -0.624 44.274 45.100 -0.337 0.000 0.978 246 G HN -0.269 nan 8.290 nan 0.000 0.615 247 P HA -0.047 nan 4.420 nan 0.000 0.217 247 P C 1.438 178.847 177.300 0.182 0.000 1.148 247 P CA 1.399 64.580 63.100 0.136 0.000 0.828 247 P CB 0.109 31.883 31.700 0.123 0.000 0.783 248 K N -1.338 119.235 120.400 0.289 0.000 2.444 248 K HA 0.258 4.615 4.320 0.062 0.000 0.193 248 K C 0.607 177.343 176.600 0.225 0.000 1.024 248 K CA -0.170 56.239 56.287 0.204 0.000 1.077 248 K CB 0.238 32.768 32.500 0.051 0.000 0.833 248 K HN 0.065 nan 8.250 nan 0.000 0.517 249 A N 1.643 124.644 122.820 0.301 0.000 2.276 249 A HA 0.370 4.728 4.320 0.062 0.000 0.316 249 A C -0.547 177.152 177.584 0.192 0.000 1.229 249 A CA -0.426 51.749 52.037 0.230 0.000 0.851 249 A CB 0.625 19.735 19.000 0.184 0.000 1.165 249 A HN 0.111 nan 8.150 nan 0.000 0.513 250 Q N 0.336 120.293 119.800 0.262 0.000 2.544 250 Q HA 0.473 4.850 4.340 0.062 0.000 0.291 250 Q C -1.409 174.770 176.000 0.299 0.000 1.068 250 Q CA -0.828 55.148 55.803 0.288 0.000 0.785 250 Q CB 2.216 31.161 28.738 0.346 0.000 1.481 250 Q HN 0.768 nan 8.270 nan 0.000 0.430 251 C N 1.375 120.790 119.300 0.193 0.000 2.350 251 C HA 0.581 5.079 4.460 0.062 0.000 0.348 251 C C -0.126 174.827 174.990 -0.062 0.000 1.260 251 C CA -0.666 58.438 59.018 0.144 0.000 1.966 251 C CB -0.301 27.570 27.740 0.218 0.000 2.380 251 C HN 0.632 nan 8.230 nan 0.000 0.535 252 L N 3.458 124.608 121.223 -0.121 0.000 2.282 252 L HA 0.634 5.012 4.340 0.062 0.000 0.288 252 L C -0.781 175.880 176.870 -0.347 0.000 1.033 252 L CA -0.168 54.435 54.840 -0.396 0.000 0.807 252 L CB 1.019 42.797 42.059 -0.469 0.000 1.209 252 L HN 0.531 nan 8.230 nan 0.000 0.423 253 V N 4.334 123.997 119.914 -0.418 0.000 2.333 253 V HA 0.268 4.426 4.120 0.062 0.000 0.274 253 V C -0.301 175.647 176.094 -0.243 0.000 1.028 253 V CA -0.576 61.578 62.300 -0.245 0.000 0.851 253 V CB 1.267 33.011 31.823 -0.130 0.000 1.000 253 V HN 0.638 nan 8.190 nan 0.000 0.456 254 D N 4.391 124.582 120.400 -0.347 0.000 2.329 254 D HA 0.303 4.981 4.640 0.062 0.000 0.232 254 D C 1.144 177.350 176.300 -0.157 0.000 1.088 254 D CA -0.384 53.383 54.000 -0.389 0.000 0.835 254 D CB 1.777 41.962 40.800 -1.025 0.000 1.078 254 D HN 0.371 nan 8.370 nan 0.000 0.495 255 L N 2.945 124.168 121.223 -0.000 0.000 2.051 255 L HA -0.157 4.220 4.340 0.062 0.000 0.214 255 L C 2.124 179.122 176.870 0.213 0.000 1.076 255 L CA 1.675 56.598 54.840 0.138 0.000 0.758 255 L CB -0.415 41.708 42.059 0.107 0.000 0.890 255 L HN 0.480 nan 8.230 nan 0.000 0.433 256 G N -2.366 106.494 108.800 0.101 0.000 3.088 256 G HA2 -0.063 3.935 3.960 0.062 0.000 0.212 256 G HA3 -0.063 3.935 3.960 0.062 0.000 0.212 256 G C 0.816 175.854 174.900 0.231 0.000 1.173 256 G CA -0.227 44.972 45.100 0.165 0.000 0.779 256 G HN 0.545 nan 8.290 nan 0.000 0.540 257 H N -0.063 118.938 119.070 -0.114 0.000 2.537 257 H HA 0.188 4.783 4.556 0.064 0.000 0.295 257 H C -0.053 175.039 175.328 -0.394 0.000 1.054 257 H CA -0.460 55.406 56.048 -0.304 0.000 1.156 257 H CB 0.320 29.824 29.762 -0.429 0.000 1.468 257 H HN 0.348 nan 8.280 nan 0.000 0.551 258 H N -0.092 119.104 119.070 0.209 0.000 2.670 258 H HA 0.430 5.024 4.556 0.063 0.000 0.361 258 H C 0.054 175.489 175.328 0.177 0.000 1.169 258 H CA -0.861 55.306 56.048 0.199 0.000 1.198 258 H CB 1.641 31.503 29.762 0.168 0.000 1.700 258 H HN 0.242 nan 8.280 nan 0.000 0.542 259 A N 2.355 125.339 122.820 0.274 0.000 2.448 259 A HA 0.202 4.559 4.320 0.062 0.000 0.239 259 A C -2.132 175.557 177.584 0.174 0.000 1.080 259 A CA -0.939 51.219 52.037 0.202 0.000 0.779 259 A CB -0.689 18.397 19.000 0.143 0.000 1.026 259 A HN 0.407 nan 8.150 nan 0.000 0.499 260 P HA 0.052 nan 4.420 nan 0.000 0.264 260 P C 0.015 177.364 177.300 0.082 0.000 1.183 260 P CA 0.621 63.786 63.100 0.108 0.000 0.763 260 P CB 0.212 31.967 31.700 0.091 0.000 0.807 261 N N -1.327 117.411 118.700 0.064 0.000 2.863 261 N HA -0.141 4.636 4.740 0.062 0.000 0.245 261 N C -0.371 175.159 175.510 0.034 0.000 1.001 261 N CA 1.199 54.273 53.050 0.041 0.000 0.901 261 N CB -2.344 36.164 38.487 0.035 0.000 1.124 261 N HN 0.388 nan 8.380 nan 0.000 0.582 262 T N 1.662 116.248 114.554 0.053 0.000 2.946 262 T HA -0.032 4.356 4.350 0.062 0.000 0.311 262 T C 0.820 175.499 174.700 -0.036 0.000 1.063 262 T CA -0.050 62.069 62.100 0.032 0.000 1.139 262 T CB 0.583 69.499 68.868 0.079 0.000 0.994 262 T HN 0.154 nan 8.240 nan 0.000 0.547 263 N N 3.030 121.693 118.700 -0.063 0.000 2.602 263 N HA 0.125 4.902 4.740 0.062 0.000 0.238 263 N C 1.027 176.427 175.510 -0.184 0.000 1.084 263 N CA -0.187 52.801 53.050 -0.103 0.000 0.952 263 N CB -0.013 38.422 38.487 -0.087 0.000 1.244 263 N HN 0.557 nan 8.380 nan 0.000 0.512 264 I N 1.844 122.281 120.570 -0.223 0.000 2.252 264 I HA -0.245 3.962 4.170 0.062 0.000 0.245 264 I C 2.230 178.197 176.117 -0.250 0.000 1.102 264 I CA 0.807 61.908 61.300 -0.333 0.000 1.385 264 I CB -0.018 37.777 38.000 -0.342 0.000 1.064 264 I HN 0.537 nan 8.210 nan 0.000 0.414 265 E N 1.474 121.561 120.200 -0.187 0.000 2.209 265 E HA -0.308 4.080 4.350 0.062 0.000 0.196 265 E C 2.100 178.594 176.600 -0.177 0.000 0.993 265 E CA 1.457 57.760 56.400 -0.161 0.000 0.819 265 E CB -0.672 28.927 29.700 -0.168 0.000 0.745 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.769 120.246 119.600 -0.205 0.000 2.200 266 M HA -0.046 4.472 4.480 0.062 0.000 0.265 266 M C 2.255 178.339 176.300 -0.361 0.000 1.066 266 M CA 1.169 56.335 55.300 -0.224 0.000 1.127 266 M CB -0.032 32.455 32.600 -0.188 0.000 1.379 266 M HN 0.012 nan 8.290 nan 0.000 0.420 267 I N -0.275 120.003 120.570 -0.487 0.000 2.208 267 I HA -0.277 3.930 4.170 0.062 0.000 0.245 267 I C 2.207 178.020 176.117 -0.506 0.000 1.097 267 I CA 1.078 61.888 61.300 -0.817 0.000 1.363 267 I CB -0.468 37.080 38.000 -0.754 0.000 1.051 267 I HN 0.159 nan 8.210 nan 0.000 0.413 268 V N 1.103 120.866 119.914 -0.252 0.000 2.287 268 V HA -0.325 3.832 4.120 0.062 0.000 0.248 268 V C 2.740 178.786 176.094 -0.080 0.000 1.053 268 V CA 2.101 64.354 62.300 -0.079 0.000 1.027 268 V CB -1.090 30.791 31.823 0.097 0.000 0.646 268 V HN 0.511 nan 8.190 nan 0.000 0.447 269 A N -0.200 122.548 122.820 -0.119 0.000 1.902 269 A HA -0.205 4.153 4.320 0.062 0.000 0.217 269 A C 2.370 179.907 177.584 -0.079 0.000 1.181 269 A CA 1.562 53.541 52.037 -0.096 0.000 0.623 269 A CB -0.461 18.475 19.000 -0.105 0.000 0.818 269 A HN 0.413 nan 8.150 nan 0.000 0.443 270 R N -0.401 120.005 120.500 -0.157 0.000 2.073 270 R HA -0.056 4.322 4.340 0.062 0.000 0.234 270 R C 2.129 178.493 176.300 0.107 0.000 1.134 270 R CA 1.344 57.408 56.100 -0.060 0.000 0.952 270 R CB -1.039 29.050 30.300 -0.352 0.000 0.850 270 R HN 0.590 nan 8.270 nan 0.000 0.433 271 L N 0.395 121.622 121.223 0.006 0.000 2.046 271 L HA -0.161 4.217 4.340 0.062 0.000 0.208 271 L C 2.499 179.482 176.870 0.189 0.000 1.077 271 L CA 1.157 56.098 54.840 0.169 0.000 0.747 271 L CB -0.422 41.699 42.059 0.104 0.000 0.896 271 L HN 0.123 nan 8.230 nan 0.000 0.432 272 I N -0.594 120.035 120.570 0.099 0.000 2.179 272 I HA -0.332 3.876 4.170 0.062 0.000 0.242 272 I C 2.704 178.835 176.117 0.025 0.000 1.088 272 I CA 1.315 62.654 61.300 0.065 0.000 1.357 272 I CB -0.326 37.636 38.000 -0.063 0.000 1.051 272 I HN 0.386 nan 8.210 nan 0.000 0.409 273 Q N 0.757 120.565 119.800 0.013 0.000 2.181 273 Q HA -0.197 4.180 4.340 0.062 0.000 0.205 273 Q C 1.358 177.210 176.000 -0.247 0.000 0.980 273 Q CA 1.766 57.499 55.803 -0.115 0.000 0.862 273 Q CB 0.050 28.727 28.738 -0.102 0.000 0.905 273 Q HN 0.476 nan 8.270 nan 0.000 0.429 274 F N -0.935 119.053 119.950 0.063 0.000 2.639 274 F HA 0.322 4.889 4.527 0.065 0.000 0.300 274 F C 1.178 177.090 175.800 0.186 0.000 1.109 274 F CA 0.289 58.368 58.000 0.132 0.000 1.335 274 F CB 0.905 39.993 39.000 0.148 0.000 1.014 274 F HN 0.161 nan 8.300 nan 0.000 0.537 275 G N 0.768 109.703 108.800 0.226 0.000 2.225 275 G HA2 -0.321 3.676 3.960 0.062 0.000 0.267 275 G HA3 -0.321 3.676 3.960 0.062 0.000 0.267 275 G C 0.989 176.036 174.900 0.244 0.000 1.024 275 G CA 0.221 45.445 45.100 0.207 0.000 0.784 275 G HN 0.233 nan 8.290 nan 0.000 0.507 276 K N -0.834 119.740 120.400 0.289 0.000 2.537 276 K HA 0.291 4.648 4.320 0.062 0.000 0.206 276 K C 0.512 177.227 176.600 0.192 0.000 1.041 276 K CA -0.558 55.888 56.287 0.265 0.000 1.090 276 K CB 0.626 33.337 32.500 0.352 0.000 0.833 276 K HN 0.399 nan 8.250 nan 0.000 0.493 277 L N 1.139 122.449 121.223 0.145 0.000 2.334 277 L HA 0.282 4.659 4.340 0.062 0.000 0.286 277 L C 1.158 177.977 176.870 -0.084 0.000 1.108 277 L CA 0.206 55.047 54.840 0.001 0.000 0.875 277 L CB 0.688 42.772 42.059 0.042 0.000 1.246 277 L HN 0.223 nan 8.230 nan 0.000 0.439 278 G N 3.036 111.738 108.800 -0.163 0.000 2.394 278 G HA2 0.389 4.386 3.960 0.062 0.000 0.214 278 G HA3 0.389 4.386 3.960 0.062 0.000 0.214 278 G C 0.559 175.041 174.900 -0.697 0.000 1.176 278 G CA 0.687 45.634 45.100 -0.254 0.000 0.786 278 G HN 0.973 nan 8.290 nan 0.000 0.533 279 G N -1.998 106.290 108.800 -0.854 0.000 2.340 279 G HA2 0.466 4.464 3.960 0.062 0.000 0.299 279 G HA3 0.466 4.464 3.960 0.062 0.000 0.299 279 G C -1.892 172.453 174.900 -0.925 0.000 1.291 279 G CA -1.021 43.587 45.100 -0.819 0.000 0.841 279 G HN 0.061 nan 8.290 nan 0.000 0.500 280 F N -0.357 119.356 119.950 -0.394 0.000 2.577 280 F HA 0.614 5.176 4.527 0.057 0.000 0.318 280 F C 0.170 175.779 175.800 -0.318 0.000 1.065 280 F CA -0.564 57.141 58.000 -0.491 0.000 0.929 280 F CB 2.551 40.998 39.000 -0.922 0.000 1.237 280 F HN 0.363 nan 8.300 nan 0.000 0.468 281 H N 2.059 120.962 119.070 -0.278 0.000 2.762 281 H HA 0.335 4.928 4.556 0.061 0.000 0.310 281 H C -1.189 174.024 175.328 -0.192 0.000 1.004 281 H CA -0.733 55.213 56.048 -0.170 0.000 1.267 281 H CB 0.968 30.615 29.762 -0.193 0.000 1.437 281 H HN 0.345 nan 8.280 nan 0.000 0.498 282 F N 3.194 123.248 119.950 0.174 0.000 2.384 282 F HA 0.181 4.743 4.527 0.058 0.000 0.338 282 F C 0.507 176.345 175.800 0.063 0.000 1.103 282 F CA -0.175 57.892 58.000 0.113 0.000 1.157 282 F CB 1.029 40.104 39.000 0.125 0.000 1.167 282 F HN 0.716 nan 8.300 nan 0.000 0.529 283 N N -0.593 118.269 118.700 0.271 0.000 3.717 283 N HA 0.272 5.049 4.740 0.062 0.000 0.239 283 N C -2.264 173.334 175.510 0.147 0.000 1.388 283 N CA -0.993 52.153 53.050 0.159 0.000 0.828 283 N CB 0.833 39.371 38.487 0.086 0.000 1.468 283 N HN 0.310 nan 8.380 nan 0.000 0.445 284 D N -1.459 119.007 120.400 0.111 0.000 2.493 284 D HA 0.827 5.504 4.640 0.062 0.000 0.239 284 D C -1.199 175.152 176.300 0.084 0.000 1.049 284 D CA -0.067 53.993 54.000 0.100 0.000 1.008 284 D CB 2.070 42.924 40.800 0.091 0.000 1.398 284 D HN 0.812 nan 8.370 nan 0.000 0.513 285 S N -0.205 115.537 115.700 0.071 0.000 2.595 285 S HA 0.403 4.910 4.470 0.062 0.000 0.270 285 S C -0.057 174.542 174.600 -0.000 0.000 1.145 285 S CA -0.787 57.450 58.200 0.063 0.000 0.825 285 S CB 2.452 65.707 63.200 0.092 0.000 1.107 285 S HN 0.480 nan 8.310 nan 0.000 0.461 286 K N -0.841 119.516 120.400 -0.073 0.000 2.550 286 K HA 0.322 4.679 4.320 0.062 0.000 0.205 286 K C 0.226 176.561 176.600 -0.442 0.000 1.429 286 K CA 0.005 56.097 56.287 -0.324 0.000 0.997 286 K CB 0.127 32.285 32.500 -0.569 0.000 1.328 286 K HN 0.667 nan 8.250 nan 0.000 0.546 287 Y N -0.502 119.858 120.300 0.099 0.000 2.447 287 Y HA 0.395 4.983 4.550 0.063 0.000 0.286 287 Y C 1.492 177.487 175.900 0.157 0.000 1.153 287 Y CA 0.408 58.577 58.100 0.114 0.000 1.241 287 Y CB 0.375 38.898 38.460 0.106 0.000 1.284 287 Y HN 0.132 nan 8.280 nan 0.000 0.520 288 G N -1.026 107.969 108.800 0.324 0.000 3.187 288 G HA2 0.156 4.153 3.960 0.062 0.000 0.175 288 G HA3 0.156 4.153 3.960 0.062 0.000 0.175 288 G C -1.294 173.694 174.900 0.147 0.000 1.112 288 G CA -0.283 44.982 45.100 0.276 0.000 0.821 288 G HN -0.056 nan 8.290 nan 0.000 0.636 289 D N 0.763 121.185 120.400 0.035 0.000 2.713 289 D HA 0.243 4.920 4.640 0.062 0.000 0.229 289 D C 0.499 176.831 176.300 0.054 0.000 1.136 289 D CA -0.335 53.677 54.000 0.020 0.000 1.010 289 D CB 0.026 40.747 40.800 -0.131 0.000 1.084 289 D HN 0.139 nan 8.370 nan 0.000 0.495 290 D N 0.980 121.441 120.400 0.102 0.000 2.264 290 D HA -0.131 4.547 4.640 0.062 0.000 0.208 290 D C 0.334 176.678 176.300 0.073 0.000 0.966 290 D CA 0.488 54.555 54.000 0.113 0.000 0.864 290 D CB 0.005 40.897 40.800 0.153 0.000 0.933 290 D HN 0.415 nan 8.370 nan 0.000 0.499 291 D N -0.186 120.247 120.400 0.055 0.000 2.772 291 D HA -0.178 4.499 4.640 0.062 0.000 0.233 291 D C 0.016 176.319 176.300 0.006 0.000 1.143 291 D CA 0.364 54.377 54.000 0.021 0.000 0.700 291 D CB -1.276 39.520 40.800 -0.006 0.000 1.076 291 D HN 0.323 nan 8.370 nan 0.000 0.430 292 L N 0.102 121.355 121.223 0.049 0.000 2.468 292 L HA 0.197 4.574 4.340 0.062 0.000 0.254 292 L C 0.971 177.889 176.870 0.080 0.000 1.171 292 L CA -0.605 54.273 54.840 0.063 0.000 0.809 292 L CB 0.389 42.497 42.059 0.082 0.000 1.155 292 L HN -0.188 nan 8.230 nan 0.000 0.473 293 D N 1.278 121.743 120.400 0.108 0.000 2.533 293 D HA 0.177 4.854 4.640 0.062 0.000 0.236 293 D C 0.178 176.538 176.300 0.100 0.000 1.137 293 D CA 0.267 54.340 54.000 0.122 0.000 0.867 293 D CB 0.604 41.469 40.800 0.109 0.000 1.170 293 D HN 0.588 nan 8.370 nan 0.000 0.474 294 A N 2.219 125.102 122.820 0.105 0.000 2.567 294 A HA 0.417 4.775 4.320 0.062 0.000 0.240 294 A C 1.675 179.305 177.584 0.076 0.000 1.053 294 A CA 0.480 52.581 52.037 0.106 0.000 0.755 294 A CB -0.360 18.699 19.000 0.097 0.000 0.978 294 A HN 1.002 nan 8.150 nan 0.000 0.507 295 G N 1.001 109.857 108.800 0.092 0.000 2.189 295 G HA2 -0.076 3.921 3.960 0.062 0.000 0.267 295 G HA3 -0.076 3.921 3.960 0.062 0.000 0.267 295 G C 1.113 176.059 174.900 0.076 0.000 0.975 295 G CA 1.139 46.291 45.100 0.087 0.000 0.644 295 G HN 2.077 nan 8.290 nan 0.000 0.537 296 A N -0.610 122.251 122.820 0.069 0.000 2.119 296 A HA 0.466 4.824 4.320 0.062 0.000 0.217 296 A C 2.146 179.764 177.584 0.057 0.000 1.153 296 A CA 1.817 53.890 52.037 0.059 0.000 0.692 296 A CB -0.139 18.898 19.000 0.061 0.000 0.799 296 A HN 0.526 nan 8.150 nan 0.000 0.458 297 I N -1.678 118.928 120.570 0.060 0.000 3.673 297 I HA 0.159 4.366 4.170 0.062 0.000 0.281 297 I C 0.327 176.474 176.117 0.051 0.000 1.182 297 I CA 0.710 62.036 61.300 0.044 0.000 1.391 297 I CB -0.680 37.336 38.000 0.027 0.000 1.383 297 I HN 0.205 nan 8.210 nan 0.000 0.456 298 E N 2.547 122.788 120.200 0.068 0.000 3.108 298 E HA 0.195 4.583 4.350 0.062 0.000 0.228 298 E C -1.787 174.886 176.600 0.121 0.000 1.176 298 E CA -1.416 55.034 56.400 0.083 0.000 0.881 298 E CB 1.735 31.471 29.700 0.061 0.000 1.354 298 E HN 0.129 nan 8.360 nan 0.000 0.400 299 P HA -0.205 nan 4.420 nan 0.000 0.220 299 P C 1.166 178.639 177.300 0.289 0.000 1.148 299 P CA 0.927 64.162 63.100 0.225 0.000 0.803 299 P CB 0.248 32.094 31.700 0.245 0.000 0.782 300 Y N 1.937 122.230 120.300 -0.011 0.000 2.200 300 Y HA -0.085 4.502 4.550 0.063 0.000 0.290 300 Y C 2.850 178.713 175.900 -0.061 0.000 1.137 300 Y CA 1.086 58.996 58.100 -0.317 0.000 1.163 300 Y CB -0.875 37.318 38.460 -0.445 0.000 0.988 300 Y HN -0.211 nan 8.280 nan 0.000 0.518 301 R N -0.276 120.215 120.500 -0.016 0.000 2.105 301 R HA -0.187 4.191 4.340 0.062 0.000 0.239 301 R C 2.159 178.442 176.300 -0.028 0.000 1.135 301 R CA 1.667 57.718 56.100 -0.081 0.000 0.967 301 R CB -0.629 29.662 30.300 -0.015 0.000 0.861 301 R HN 0.414 nan 8.270 nan 0.000 0.442 302 L N 0.442 121.717 121.223 0.085 0.000 2.046 302 L HA -0.116 4.261 4.340 0.062 0.000 0.208 302 L C 2.007 179.003 176.870 0.210 0.000 1.077 302 L CA 1.692 56.628 54.840 0.161 0.000 0.747 302 L CB -0.757 41.419 42.059 0.194 0.000 0.896 302 L HN 0.268 nan 8.230 nan 0.000 0.432 303 F N -0.406 119.576 119.950 0.053 0.000 2.134 303 F HA -0.198 4.368 4.527 0.066 0.000 0.299 303 F C 1.981 177.754 175.800 -0.046 0.000 1.097 303 F CA 1.714 59.751 58.000 0.061 0.000 1.264 303 F CB -0.332 38.728 39.000 0.101 0.000 1.001 303 F HN 0.053 nan 8.300 nan 0.000 0.479 304 L N -0.576 120.444 121.223 -0.339 0.000 2.141 304 L HA -0.184 4.193 4.340 0.062 0.000 0.209 304 L C 2.375 179.048 176.870 -0.327 0.000 1.094 304 L CA 0.731 55.296 54.840 -0.459 0.000 0.763 304 L CB -0.805 41.005 42.059 -0.415 0.000 0.908 304 L HN 0.068 nan 8.230 nan 0.000 0.437 305 V N -0.670 119.107 119.914 -0.228 0.000 2.307 305 V HA -0.264 3.893 4.120 0.062 0.000 0.245 305 V C 2.215 178.127 176.094 -0.304 0.000 1.045 305 V CA 1.809 63.962 62.300 -0.244 0.000 1.024 305 V CB -0.506 31.154 31.823 -0.271 0.000 0.651 305 V HN 0.222 nan 8.190 nan 0.000 0.449 306 F N 0.864 120.669 119.950 -0.241 0.000 2.293 306 F HA -0.128 4.430 4.527 0.051 0.000 0.300 306 F C 2.271 177.927 175.800 -0.239 0.000 1.086 306 F CA 1.716 59.598 58.000 -0.196 0.000 1.375 306 F CB -0.578 38.306 39.000 -0.192 0.000 1.045 306 F HN 0.247 nan 8.300 nan 0.000 0.516 307 N N 0.317 118.836 118.700 -0.301 0.000 2.166 307 N HA -0.185 4.593 4.740 0.062 0.000 0.186 307 N C 1.718 177.133 175.510 -0.157 0.000 1.019 307 N CA 1.459 54.304 53.050 -0.341 0.000 0.856 307 N CB -0.100 38.061 38.487 -0.543 0.000 0.993 307 N HN 0.070 nan 8.380 nan 0.000 0.426 308 E N 0.213 120.329 120.200 -0.140 0.000 2.107 308 E HA -0.067 4.321 4.350 0.062 0.000 0.191 308 E C 2.080 178.674 176.600 -0.010 0.000 0.982 308 E CA 0.483 56.834 56.400 -0.081 0.000 0.809 308 E CB -0.237 29.417 29.700 -0.076 0.000 0.756 308 E HN 0.489 nan 8.360 nan 0.000 0.459 309 L N 0.204 121.464 121.223 0.062 0.000 2.056 309 L HA -0.128 4.250 4.340 0.062 0.000 0.207 309 L C 2.480 179.504 176.870 0.255 0.000 1.078 309 L CA 0.758 55.752 54.840 0.256 0.000 0.749 309 L CB -0.483 41.748 42.059 0.287 0.000 0.901 309 L HN -0.020 nan 8.230 nan 0.000 0.433 310 V N -0.093 119.936 119.914 0.190 0.000 2.515 310 V HA -0.270 3.888 4.120 0.062 0.000 0.250 310 V C 2.128 178.257 176.094 0.058 0.000 1.058 310 V CA 1.957 64.352 62.300 0.159 0.000 1.064 310 V CB -0.433 31.443 31.823 0.088 0.000 0.675 310 V HN 0.459 nan 8.190 nan 0.000 0.461 311 D N 0.380 120.778 120.400 -0.002 0.000 2.144 311 D HA -0.126 4.552 4.640 0.062 0.000 0.200 311 D C 2.135 178.386 176.300 -0.082 0.000 0.978 311 D CA 1.405 55.380 54.000 -0.042 0.000 0.833 311 D CB -0.085 40.678 40.800 -0.062 0.000 0.961 311 D HN 0.354 nan 8.370 nan 0.000 0.470 312 A N 0.675 123.408 122.820 -0.146 0.000 1.865 312 A HA -0.244 4.113 4.320 0.062 0.000 0.217 312 A C 2.097 179.543 177.584 -0.230 0.000 1.191 312 A CA 1.937 53.777 52.037 -0.327 0.000 0.623 312 A CB -0.807 17.724 19.000 -0.782 0.000 0.826 312 A HN 0.385 nan 8.150 nan 0.000 0.444 313 E N -0.167 119.989 120.200 -0.074 0.000 2.085 313 E HA -0.159 4.228 4.350 0.062 0.000 0.194 313 E C 2.306 178.917 176.600 0.019 0.000 0.994 313 E CA 1.024 57.455 56.400 0.052 0.000 0.801 313 E CB -0.384 29.427 29.700 0.184 0.000 0.743 313 E HN 0.622 nan 8.360 nan 0.000 0.453 314 A N 1.710 124.535 122.820 0.008 0.000 1.908 314 A HA -0.190 4.167 4.320 0.062 0.000 0.218 314 A C 2.042 179.614 177.584 -0.021 0.000 1.181 314 A CA 1.308 53.345 52.037 0.000 0.000 0.627 314 A CB -0.424 18.573 19.000 -0.005 0.000 0.818 314 A HN 0.084 nan 8.150 nan 0.000 0.445 315 R N -1.179 119.291 120.500 -0.050 0.000 2.323 315 R HA 0.153 4.530 4.340 0.062 0.000 0.198 315 R C 1.030 177.297 176.300 -0.055 0.000 0.988 315 R CA 0.468 56.532 56.100 -0.059 0.000 1.041 315 R CB -0.283 29.965 30.300 -0.087 0.000 0.926 315 R HN 0.716 nan 8.270 nan 0.000 0.476 316 G N 1.369 110.144 108.800 -0.042 0.000 2.256 316 G HA2 -0.235 3.763 3.960 0.062 0.000 0.272 316 G HA3 -0.235 3.763 3.960 0.062 0.000 0.272 316 G C 0.034 174.911 174.900 -0.039 0.000 1.076 316 G CA -0.090 44.996 45.100 -0.023 0.000 0.882 316 G HN 0.130 nan 8.290 nan 0.000 0.497 317 V N 0.445 120.308 119.914 -0.086 0.000 2.521 317 V HA 0.213 4.370 4.120 0.062 0.000 0.286 317 V C 1.117 177.208 176.094 -0.005 0.000 1.034 317 V CA 0.150 62.392 62.300 -0.098 0.000 1.045 317 V CB 1.033 32.696 31.823 -0.267 0.000 0.974 317 V HN 0.437 nan 8.190 nan 0.000 0.480 318 K N 3.208 123.619 120.400 0.018 0.000 2.185 318 K HA 0.470 4.828 4.320 0.062 0.000 0.271 318 K C 1.189 177.838 176.600 0.082 0.000 1.013 318 K CA 0.382 56.700 56.287 0.052 0.000 0.943 318 K CB 0.832 33.361 32.500 0.047 0.000 0.998 318 K HN 1.029 nan 8.250 nan 0.000 0.468 319 G N 2.188 111.036 108.800 0.080 0.000 2.258 319 G HA2 -0.291 3.706 3.960 0.062 0.000 0.274 319 G HA3 -0.291 3.706 3.960 0.062 0.000 0.274 319 G C -0.313 174.611 174.900 0.039 0.000 1.021 319 G CA 0.053 45.218 45.100 0.108 0.000 0.798 319 G HN 0.546 nan 8.290 nan 0.000 0.507 320 F N 2.631 122.405 119.950 -0.293 0.000 2.462 320 F HA 0.521 5.074 4.527 0.044 0.000 0.354 320 F C 0.462 175.958 175.800 -0.505 0.000 1.192 320 F CA -1.227 56.613 58.000 -0.267 0.000 1.173 320 F CB 0.222 39.132 39.000 -0.149 0.000 1.402 320 F HN 0.239 nan 8.300 nan 0.000 0.595 321 H N 6.139 125.017 119.070 -0.319 0.000 2.511 321 H HA 0.210 4.805 4.556 0.064 0.000 0.228 321 H C -2.298 172.798 175.328 -0.387 0.000 1.424 321 H CA -1.371 54.488 56.048 -0.315 0.000 1.321 321 H CB 0.014 29.710 29.762 -0.110 0.000 1.720 321 H HN 0.448 nan 8.280 nan 0.000 0.512 322 P HA 0.118 nan 4.420 nan 0.000 0.267 322 P C 0.146 177.117 177.300 -0.548 0.000 1.200 322 P CA -0.161 62.636 63.100 -0.504 0.000 0.772 322 P CB 1.180 32.559 31.700 -0.535 0.000 0.855 323 A N 3.163 125.730 122.820 -0.420 0.000 2.354 323 A HA 0.315 4.673 4.320 0.062 0.000 0.269 323 A C -0.344 177.034 177.584 -0.344 0.000 1.109 323 A CA -0.297 51.556 52.037 -0.307 0.000 0.800 323 A CB -0.258 18.669 19.000 -0.121 0.000 1.045 323 A HN 0.711 nan 8.150 nan 0.000 0.489 324 H N 0.649 119.776 119.070 0.095 0.000 2.547 324 H HA 0.607 5.197 4.556 0.056 0.000 0.342 324 H C -0.804 174.669 175.328 0.242 0.000 1.048 324 H CA -0.342 55.863 56.048 0.262 0.000 1.204 324 H CB 1.607 31.555 29.762 0.310 0.000 1.493 324 H HN 0.663 nan 8.280 nan 0.000 0.511 325 M N 2.766 122.615 119.600 0.415 0.000 2.484 325 M HA 0.393 4.911 4.480 0.062 0.000 0.289 325 M C -1.053 175.413 176.300 0.278 0.000 1.206 325 M CA -0.320 55.149 55.300 0.283 0.000 0.892 325 M CB 2.441 35.175 32.600 0.223 0.000 1.712 325 M HN 0.400 nan 8.290 nan 0.000 0.462 326 I N 1.461 122.118 120.570 0.145 0.000 2.353 326 I HA 0.322 4.529 4.170 0.062 0.000 0.293 326 I C -0.627 175.439 176.117 -0.085 0.000 0.992 326 I CA -0.131 61.234 61.300 0.108 0.000 1.268 326 I CB 1.001 39.047 38.000 0.076 0.000 1.387 326 I HN 0.604 nan 8.210 nan 0.000 0.478 327 D N 6.928 127.278 120.400 -0.084 0.000 2.375 327 D HA 0.353 5.030 4.640 0.062 0.000 0.259 327 D C -0.872 175.415 176.300 -0.022 0.000 1.235 327 D CA -0.215 53.715 54.000 -0.116 0.000 0.924 327 D CB 0.738 41.343 40.800 -0.326 0.000 1.143 327 D HN 0.471 nan 8.370 nan 0.000 0.529 328 Q N 0.525 120.291 119.800 -0.057 0.000 2.544 328 Q HA 0.623 5.000 4.340 0.062 0.000 0.291 328 Q C -1.207 174.604 176.000 -0.315 0.000 1.068 328 Q CA -1.157 54.554 55.803 -0.152 0.000 0.785 328 Q CB 2.356 31.004 28.738 -0.149 0.000 1.481 328 Q HN 0.222 nan 8.270 nan 0.000 0.430 329 S N -0.075 115.387 115.700 -0.396 0.000 2.561 329 S HA 0.451 4.958 4.470 0.062 0.000 0.303 329 S C -1.781 172.539 174.600 -0.466 0.000 1.110 329 S CA -0.562 57.442 58.200 -0.327 0.000 1.034 329 S CB 0.344 63.501 63.200 -0.072 0.000 1.010 329 S HN 0.587 nan 8.310 nan 0.000 0.482 330 H N 4.031 123.137 119.070 0.060 0.000 2.690 330 H HA 0.419 5.012 4.556 0.062 0.000 0.280 330 H C 0.467 175.841 175.328 0.076 0.000 1.138 330 H CA -0.805 55.277 56.048 0.056 0.000 1.241 330 H CB 0.611 30.392 29.762 0.031 0.000 1.394 330 H HN 0.490 nan 8.280 nan 0.000 0.489 331 N N 1.812 120.598 118.700 0.144 0.000 2.405 331 N HA -0.044 4.734 4.740 0.062 0.000 0.175 331 N C 0.955 176.567 175.510 0.170 0.000 1.051 331 N CA 0.614 53.760 53.050 0.159 0.000 0.899 331 N CB 0.966 39.547 38.487 0.157 0.000 1.000 331 N HN 0.485 nan 8.380 nan 0.000 0.451 332 V N -2.383 117.614 119.914 0.138 0.000 3.111 332 V HA 0.439 4.597 4.120 0.062 0.000 0.343 332 V C 0.041 176.186 176.094 0.085 0.000 1.417 332 V CA -0.267 62.092 62.300 0.099 0.000 1.142 332 V CB -0.188 31.675 31.823 0.068 0.000 1.114 332 V HN 0.152 nan 8.190 nan 0.000 0.520 333 T N -3.812 110.804 114.554 0.104 0.000 2.812 333 T HA 0.464 4.851 4.350 0.062 0.000 0.294 333 T C -1.240 173.503 174.700 0.072 0.000 1.159 333 T CA -0.320 61.827 62.100 0.078 0.000 1.008 333 T CB 2.113 71.021 68.868 0.066 0.000 1.289 333 T HN 0.156 nan 8.240 nan 0.000 0.514 334 D N 1.342 121.769 120.400 0.046 0.000 2.358 334 D HA 0.244 4.921 4.640 0.062 0.000 0.258 334 D C -1.514 174.746 176.300 -0.066 0.000 1.223 334 D CA -1.908 52.115 54.000 0.040 0.000 0.886 334 D CB 1.378 42.232 40.800 0.090 0.000 1.120 334 D HN 0.118 nan 8.370 nan 0.000 0.482 335 P HA -0.186 nan 4.420 nan 0.000 0.217 335 P C 1.625 178.697 177.300 -0.379 0.000 1.151 335 P CA 0.758 63.709 63.100 -0.249 0.000 0.849 335 P CB 0.299 31.974 31.700 -0.042 0.000 0.787 336 I N -0.345 120.067 120.570 -0.263 0.000 2.252 336 I HA -0.181 4.027 4.170 0.062 0.000 0.245 336 I C 2.097 177.933 176.117 -0.469 0.000 1.102 336 I CA 1.611 62.688 61.300 -0.372 0.000 1.385 336 I CB -1.544 36.192 38.000 -0.440 0.000 1.064 336 I HN 0.145 nan 8.210 nan 0.000 0.414 337 E N 0.470 120.397 120.200 -0.454 0.000 2.072 337 E HA -0.151 4.237 4.350 0.062 0.000 0.191 337 E C 2.361 178.820 176.600 -0.236 0.000 0.985 337 E CA 1.430 57.625 56.400 -0.342 0.000 0.801 337 E CB -0.100 29.491 29.700 -0.182 0.000 0.750 337 E HN 0.317 nan 8.360 nan 0.000 0.452 338 S N 1.028 116.576 115.700 -0.253 0.000 2.356 338 S HA -0.101 4.407 4.470 0.062 0.000 0.223 338 S C 2.037 176.505 174.600 -0.220 0.000 1.032 338 S CA 0.798 58.871 58.200 -0.211 0.000 1.005 338 S CB -0.157 62.898 63.200 -0.241 0.000 0.867 338 S HN 0.172 nan 8.310 nan 0.000 0.449 339 L N 0.973 121.985 121.223 -0.352 0.000 2.093 339 L HA -0.095 4.282 4.340 0.062 0.000 0.208 339 L C 2.162 178.946 176.870 -0.144 0.000 1.085 339 L CA 0.640 55.354 54.840 -0.211 0.000 0.755 339 L CB -0.481 41.437 42.059 -0.236 0.000 0.904 339 L HN 0.305 nan 8.230 nan 0.000 0.435 340 I N 0.257 120.717 120.570 -0.183 0.000 2.113 340 I HA -0.283 3.925 4.170 0.062 0.000 0.238 340 I C 2.136 178.197 176.117 -0.092 0.000 1.070 340 I CA 1.586 62.800 61.300 -0.142 0.000 1.332 340 I CB -1.201 36.690 38.000 -0.182 0.000 1.044 340 I HN 0.344 nan 8.210 nan 0.000 0.402 341 N N 0.604 119.252 118.700 -0.088 0.000 2.381 341 N HA -0.089 4.689 4.740 0.062 0.000 0.182 341 N C 1.981 177.468 175.510 -0.038 0.000 1.025 341 N CA 0.926 53.944 53.050 -0.054 0.000 0.888 341 N CB -0.173 38.289 38.487 -0.042 0.000 0.965 341 N HN 0.225 nan 8.380 nan 0.000 0.438 342 S N 0.414 116.095 115.700 -0.031 0.000 2.371 342 S HA 0.040 4.548 4.470 0.062 0.000 0.224 342 S C 2.060 176.644 174.600 -0.027 0.000 1.029 342 S CA 0.862 59.060 58.200 -0.004 0.000 0.978 342 S CB -0.197 63.028 63.200 0.042 0.000 0.833 342 S HN 0.472 nan 8.310 nan 0.000 0.466 343 A N 2.301 125.104 122.820 -0.030 0.000 1.933 343 A HA -0.155 4.203 4.320 0.062 0.000 0.218 343 A C 1.837 179.393 177.584 -0.047 0.000 1.175 343 A CA 1.618 53.641 52.037 -0.023 0.000 0.628 343 A CB -0.849 18.145 19.000 -0.009 0.000 0.814 343 A HN 0.615 nan 8.150 nan 0.000 0.444 344 N N -0.870 117.799 118.700 -0.051 0.000 2.120 344 N HA -0.192 4.585 4.740 0.062 0.000 0.188 344 N C 1.826 177.278 175.510 -0.095 0.000 1.024 344 N CA 1.301 54.314 53.050 -0.062 0.000 0.852 344 N CB -0.141 38.316 38.487 -0.050 0.000 1.003 344 N HN 0.506 nan 8.380 nan 0.000 0.424 345 E N 1.061 121.209 120.200 -0.087 0.000 2.153 345 E HA -0.089 4.299 4.350 0.062 0.000 0.194 345 E C 1.716 178.208 176.600 -0.181 0.000 0.988 345 E CA 0.763 57.106 56.400 -0.095 0.000 0.811 345 E CB -0.011 29.662 29.700 -0.044 0.000 0.746 345 E HN 0.255 nan 8.360 nan 0.000 0.466 346 I N 0.310 120.739 120.570 -0.236 0.000 2.252 346 I HA -0.180 4.027 4.170 0.062 0.000 0.245 346 I C 2.266 177.988 176.117 -0.658 0.000 1.102 346 I CA 1.247 62.283 61.300 -0.440 0.000 1.385 346 I CB -0.858 36.907 38.000 -0.392 0.000 1.064 346 I HN 0.161 nan 8.210 nan 0.000 0.414 347 R N 0.062 120.316 120.500 -0.410 0.000 2.115 347 R HA -0.117 4.260 4.340 0.062 0.000 0.230 347 R C 2.383 178.470 176.300 -0.356 0.000 1.111 347 R CA 0.744 56.602 56.100 -0.404 0.000 0.976 347 R CB -0.187 30.025 30.300 -0.148 0.000 0.870 347 R HN 0.298 nan 8.270 nan 0.000 0.445 348 R N 0.556 120.890 120.500 -0.275 0.000 2.070 348 R HA -0.122 4.256 4.340 0.062 0.000 0.233 348 R C 2.118 178.284 176.300 -0.224 0.000 1.137 348 R CA 1.635 57.614 56.100 -0.202 0.000 0.945 348 R CB -0.232 29.986 30.300 -0.136 0.000 0.845 348 R HN 0.187 nan 8.270 nan 0.000 0.430 349 A N 0.097 122.745 122.820 -0.286 0.000 1.902 349 A HA -0.229 4.129 4.320 0.062 0.000 0.217 349 A C 2.026 179.353 177.584 -0.429 0.000 1.181 349 A CA 1.422 53.344 52.037 -0.192 0.000 0.623 349 A CB -0.916 17.996 19.000 -0.147 0.000 0.818 349 A HN 0.631 nan 8.150 nan 0.000 0.443 350 Y N 0.781 120.362 120.300 -1.199 0.000 2.145 350 Y HA -0.110 4.467 4.550 0.045 0.000 0.286 350 Y C 2.635 178.249 175.900 -0.476 0.000 1.145 350 Y CA 1.253 58.667 58.100 -1.143 0.000 1.148 350 Y CB -0.783 36.693 38.460 -1.640 0.000 0.981 350 Y HN 0.299 nan 8.280 nan 0.000 0.507 351 A N 0.318 122.823 122.820 -0.525 0.000 1.883 351 A HA -0.268 4.090 4.320 0.062 0.000 0.217 351 A C 2.124 179.557 177.584 -0.253 0.000 1.186 351 A CA 2.057 53.845 52.037 -0.415 0.000 0.624 351 A CB -0.827 18.032 19.000 -0.235 0.000 0.822 351 A HN 0.693 nan 8.150 nan 0.000 0.444 352 Q N -0.710 119.023 119.800 -0.111 0.000 2.124 352 Q HA -0.070 4.308 4.340 0.062 0.000 0.202 352 Q C 2.360 178.507 176.000 0.244 0.000 0.977 352 Q CA 1.292 57.136 55.803 0.067 0.000 0.850 352 Q CB -0.395 28.421 28.738 0.130 0.000 0.901 352 Q HN 0.689 nan 8.270 nan 0.000 0.429 353 A N 0.849 123.764 122.820 0.159 0.000 1.972 353 A HA -0.126 4.232 4.320 0.062 0.000 0.219 353 A C 1.996 179.545 177.584 -0.060 0.000 1.169 353 A CA 0.946 52.997 52.037 0.024 0.000 0.635 353 A CB -0.529 18.398 19.000 -0.122 0.000 0.810 353 A HN 0.293 nan 8.150 nan 0.000 0.446 354 L N -0.656 120.444 121.223 -0.206 0.000 2.275 354 L HA -0.079 4.299 4.340 0.062 0.000 0.215 354 L C 2.031 178.845 176.870 -0.094 0.000 1.119 354 L CA 0.538 55.252 54.840 -0.210 0.000 0.790 354 L CB -0.348 41.490 42.059 -0.369 0.000 0.919 354 L HN 0.378 nan 8.230 nan 0.000 0.443 355 L N -0.911 120.284 121.223 -0.047 0.000 2.418 355 L HA 0.024 4.402 4.340 0.062 0.000 0.218 355 L C 0.833 177.722 176.870 0.031 0.000 1.125 355 L CA -0.256 54.575 54.840 -0.015 0.000 0.835 355 L CB -0.151 41.897 42.059 -0.019 0.000 0.953 355 L HN -0.049 nan 8.230 nan 0.000 0.454 356 V N 1.403 121.361 119.914 0.074 0.000 2.617 356 V HA -0.135 4.022 4.120 0.062 0.000 0.304 356 V C 0.478 176.604 176.094 0.053 0.000 1.040 356 V CA 0.219 62.578 62.300 0.097 0.000 1.149 356 V CB 0.489 32.382 31.823 0.116 0.000 0.914 356 V HN 0.159 nan 8.190 nan 0.000 0.487 357 D N 5.581 126.016 120.400 0.059 0.000 2.402 357 D HA 0.087 4.765 4.640 0.062 0.000 0.235 357 D C 1.340 177.661 176.300 0.036 0.000 1.226 357 D CA -0.300 53.723 54.000 0.038 0.000 0.918 357 D CB 0.531 41.358 40.800 0.045 0.000 1.043 357 D HN 0.351 nan 8.370 nan 0.000 0.506 358 R N 2.928 123.439 120.500 0.018 0.000 2.096 358 R HA -0.121 4.257 4.340 0.062 0.000 0.235 358 R C 1.770 178.066 176.300 -0.007 0.000 1.127 358 R CA 1.214 57.319 56.100 0.009 0.000 0.968 358 R CB -0.822 29.478 30.300 0.000 0.000 0.861 358 R HN 0.488 nan 8.270 nan 0.000 0.440 359 A N 1.283 124.091 122.820 -0.020 0.000 1.873 359 A HA -0.034 4.324 4.320 0.062 0.000 0.215 359 A C 2.431 179.965 177.584 -0.083 0.000 1.186 359 A CA 1.769 53.779 52.037 -0.045 0.000 0.616 359 A CB -0.605 18.368 19.000 -0.044 0.000 0.823 359 A HN 0.336 nan 8.150 nan 0.000 0.442 360 A N -0.507 122.268 122.820 -0.075 0.000 1.902 360 A HA -0.044 4.313 4.320 0.062 0.000 0.217 360 A C 2.145 179.654 177.584 -0.125 0.000 1.181 360 A CA 1.773 53.718 52.037 -0.154 0.000 0.623 360 A CB -0.669 18.325 19.000 -0.011 0.000 0.818 360 A HN 0.672 nan 8.150 nan 0.000 0.443 361 L N -0.045 121.207 121.223 0.049 0.000 2.017 361 L HA -0.127 4.251 4.340 0.062 0.000 0.208 361 L C 2.627 179.532 176.870 0.058 0.000 1.073 361 L CA 2.650 57.568 54.840 0.129 0.000 0.745 361 L CB -0.871 41.247 42.059 0.099 0.000 0.894 361 L HN 0.368 nan 8.230 nan 0.000 0.432 362 S N -0.637 115.060 115.700 -0.005 0.000 2.370 362 S HA -0.163 4.345 4.470 0.062 0.000 0.226 362 S C 2.067 176.639 174.600 -0.047 0.000 1.033 362 S CA 1.407 59.594 58.200 -0.021 0.000 1.011 362 S CB -0.926 62.254 63.200 -0.034 0.000 0.852 362 S HN 0.673 nan 8.310 nan 0.000 0.457 363 G N -0.645 108.075 108.800 -0.132 0.000 2.418 363 G HA2 -0.150 3.848 3.960 0.062 0.000 0.217 363 G HA3 -0.150 3.848 3.960 0.062 0.000 0.217 363 G C 1.128 175.947 174.900 -0.136 0.000 1.158 363 G CA 0.907 45.890 45.100 -0.195 0.000 0.771 363 G HN 0.603 nan 8.290 nan 0.000 0.545 364 Y N 0.913 121.214 120.300 0.003 0.000 2.373 364 Y HA 0.009 4.596 4.550 0.062 0.000 0.293 364 Y C 3.060 178.962 175.900 0.003 0.000 1.129 364 Y CA 0.950 59.053 58.100 0.005 0.000 1.226 364 Y CB -0.328 38.137 38.460 0.009 0.000 1.000 364 Y HN 0.299 nan 8.280 nan 0.000 0.549 365 Q N -0.279 119.605 119.800 0.139 0.000 2.083 365 Q HA -0.138 4.240 4.340 0.062 0.000 0.198 365 Q C 1.959 177.989 176.000 0.050 0.000 0.969 365 Q CA 1.114 56.965 55.803 0.079 0.000 0.838 365 Q CB -0.052 28.716 28.738 0.050 0.000 0.900 365 Q HN 0.359 nan 8.270 nan 0.000 0.436 366 E N 1.068 121.286 120.200 0.030 0.000 2.110 366 E HA -0.144 4.243 4.350 0.062 0.000 0.193 366 E C 1.006 177.621 176.600 0.024 0.000 0.988 366 E CA 0.977 57.386 56.400 0.015 0.000 0.804 366 E CB -0.051 29.646 29.700 -0.004 0.000 0.745 366 E HN 0.362 nan 8.360 nan 0.000 0.458 367 D N 0.211 120.636 120.400 0.042 0.000 2.328 367 D HA 0.011 4.688 4.640 0.062 0.000 0.226 367 D C -0.339 175.997 176.300 0.060 0.000 1.066 367 D CA -0.040 53.990 54.000 0.050 0.000 0.861 367 D CB -0.297 40.541 40.800 0.063 0.000 0.912 367 D HN 0.154 nan 8.370 nan 0.000 0.521 368 N N 1.487 120.223 118.700 0.060 0.000 2.727 368 N HA -0.185 4.592 4.740 0.062 0.000 0.249 368 N C -0.664 174.877 175.510 0.051 0.000 1.048 368 N CA 0.384 53.463 53.050 0.049 0.000 0.714 368 N CB -0.658 37.847 38.487 0.030 0.000 0.959 368 N HN 0.093 nan 8.380 nan 0.000 0.544 369 D N -0.041 120.409 120.400 0.083 0.000 2.564 369 D HA 0.461 5.139 4.640 0.062 0.000 0.226 369 D C 1.103 177.400 176.300 -0.005 0.000 1.149 369 D CA 0.238 54.268 54.000 0.050 0.000 0.994 369 D CB 0.110 40.985 40.800 0.124 0.000 1.029 369 D HN 0.376 nan 8.370 nan 0.000 0.517 370 A N 3.218 126.035 122.820 -0.006 0.000 1.917 370 A HA -0.200 4.157 4.320 0.062 0.000 0.219 370 A C 2.075 179.629 177.584 -0.050 0.000 1.182 370 A CA 1.123 53.151 52.037 -0.014 0.000 0.633 370 A CB -0.525 18.472 19.000 -0.005 0.000 0.819 370 A HN 0.590 nan 8.150 nan 0.000 0.448 371 L N -1.404 119.774 121.223 -0.074 0.000 2.017 371 L HA -0.179 4.199 4.340 0.062 0.000 0.208 371 L C 2.462 179.228 176.870 -0.174 0.000 1.073 371 L CA 1.879 56.661 54.840 -0.097 0.000 0.745 371 L CB -0.222 41.785 42.059 -0.087 0.000 0.894 371 L HN 0.286 nan 8.230 nan 0.000 0.432 372 M N -0.693 118.716 119.600 -0.319 0.000 2.319 372 M HA -0.052 4.466 4.480 0.062 0.000 0.265 372 M C 2.403 178.389 176.300 -0.523 0.000 1.068 372 M CA 1.464 56.391 55.300 -0.623 0.000 1.118 372 M CB -1.503 30.294 32.600 -1.338 0.000 1.395 372 M HN 0.462 nan 8.290 nan 0.000 0.435 373 A N -0.654 122.009 122.820 -0.262 0.000 1.877 373 A HA -0.156 4.202 4.320 0.062 0.000 0.216 373 A C 2.400 179.994 177.584 0.017 0.000 1.186 373 A CA 2.361 54.396 52.037 -0.004 0.000 0.620 373 A CB -1.150 17.888 19.000 0.063 0.000 0.822 373 A HN 0.423 nan 8.150 nan 0.000 0.443 374 T N -0.998 113.552 114.554 -0.007 0.000 2.821 374 T HA -0.115 4.272 4.350 0.062 0.000 0.267 374 T C 1.908 176.630 174.700 0.037 0.000 1.046 374 T CA 1.785 63.910 62.100 0.041 0.000 1.139 374 T CB -0.213 68.674 68.868 0.033 0.000 0.871 374 T HN 0.610 nan 8.240 nan 0.000 0.454 375 E N 0.389 120.571 120.200 -0.031 0.000 2.204 375 E HA -0.064 4.324 4.350 0.062 0.000 0.194 375 E C 2.078 178.682 176.600 0.006 0.000 0.989 375 E CA 1.410 57.790 56.400 -0.034 0.000 0.824 375 E CB -0.555 29.093 29.700 -0.088 0.000 0.756 375 E HN 0.381 nan 8.360 nan 0.000 0.477 376 T N 0.634 115.205 114.554 0.028 0.000 2.821 376 T HA -0.031 4.357 4.350 0.062 0.000 0.267 376 T C 1.688 176.470 174.700 0.137 0.000 1.046 376 T CA 1.111 63.273 62.100 0.102 0.000 1.139 376 T CB -0.126 68.853 68.868 0.185 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.369 121.695 121.223 0.173 0.000 2.072 377 L HA -0.030 4.348 4.340 0.062 0.000 0.205 377 L C 2.738 179.744 176.870 0.228 0.000 1.079 377 L CA 0.946 55.965 54.840 0.299 0.000 0.752 377 L CB -0.397 41.887 42.059 0.376 0.000 0.906 377 L HN 0.060 nan 8.230 nan 0.000 0.436 378 K N 0.524 121.003 120.400 0.132 0.000 2.147 378 K HA -0.143 4.215 4.320 0.062 0.000 0.205 378 K C 2.116 178.713 176.600 -0.007 0.000 1.049 378 K CA 1.228 57.538 56.287 0.037 0.000 0.936 378 K CB -0.305 32.184 32.500 -0.018 0.000 0.722 378 K HN 0.304 nan 8.250 nan 0.000 0.446 379 R N 0.136 120.642 120.500 0.010 0.000 2.120 379 R HA -0.076 4.302 4.340 0.062 0.000 0.234 379 R C 2.239 178.521 176.300 -0.030 0.000 1.123 379 R CA 1.233 57.324 56.100 -0.015 0.000 0.975 379 R CB -0.212 30.093 30.300 0.007 0.000 0.866 379 R HN 0.170 nan 8.270 nan 0.000 0.446 380 A N 0.060 122.886 122.820 0.010 0.000 1.855 380 A HA -0.159 4.198 4.320 0.062 0.000 0.213 380 A C 1.910 179.417 177.584 -0.128 0.000 1.195 380 A CA 0.760 52.803 52.037 0.010 0.000 0.610 380 A CB -0.690 18.417 19.000 0.178 0.000 0.837 380 A HN 0.395 nan 8.150 nan 0.000 0.444 381 Y N 0.902 120.921 120.300 -0.469 0.000 2.224 381 Y HA -0.159 4.426 4.550 0.059 0.000 0.289 381 Y C 2.343 178.017 175.900 -0.378 0.000 1.146 381 Y CA 1.856 59.518 58.100 -0.730 0.000 1.182 381 Y CB -0.197 37.644 38.460 -1.032 0.000 0.983 381 Y HN 0.223 nan 8.280 nan 0.000 0.524 382 R N -0.363 119.910 120.500 -0.377 0.000 2.235 382 R HA -0.011 4.367 4.340 0.062 0.000 0.213 382 R C 0.385 176.500 176.300 -0.309 0.000 1.059 382 R CA 0.916 56.796 56.100 -0.367 0.000 0.997 382 R CB -0.523 29.659 30.300 -0.196 0.000 0.884 382 R HN 0.167 nan 8.270 nan 0.000 0.462 383 T N 1.706 116.107 114.554 -0.255 0.000 2.853 383 T HA -0.036 4.351 4.350 0.062 0.000 0.298 383 T C -0.142 174.429 174.700 -0.215 0.000 0.978 383 T CA -0.052 61.931 62.100 -0.194 0.000 1.152 383 T CB 0.884 69.665 68.868 -0.146 0.000 0.914 383 T HN -0.002 nan 8.240 nan 0.000 0.539 384 D N 3.317 123.611 120.400 -0.176 0.000 2.374 384 D HA 0.100 4.778 4.640 0.062 0.000 0.240 384 D C 1.084 177.308 176.300 -0.127 0.000 1.229 384 D CA -0.734 53.170 54.000 -0.159 0.000 0.895 384 D CB 0.420 41.143 40.800 -0.128 0.000 1.046 384 D HN 0.342 nan 8.370 nan 0.000 0.498 385 V N 1.688 121.524 119.914 -0.129 0.000 3.577 385 V HA 0.131 4.289 4.120 0.062 0.000 0.294 385 V C 1.658 177.712 176.094 -0.066 0.000 1.317 385 V CA 0.063 62.302 62.300 -0.101 0.000 1.169 385 V CB -0.030 31.724 31.823 -0.114 0.000 1.011 385 V HN 0.294 nan 8.190 nan 0.000 0.426 386 E N 2.601 122.763 120.200 -0.063 0.000 2.097 386 E HA -0.113 4.275 4.350 0.062 0.000 0.196 386 E C -0.160 176.442 176.600 0.003 0.000 1.000 386 E CA 2.320 58.697 56.400 -0.038 0.000 0.804 386 E CB -1.445 28.230 29.700 -0.041 0.000 0.740 386 E HN 0.508 nan 8.360 nan 0.000 0.454 387 P HA -0.116 nan 4.420 nan 0.000 0.216 387 P C 1.222 178.647 177.300 0.208 0.000 1.150 387 P CA 1.312 64.480 63.100 0.112 0.000 0.837 387 P CB -0.031 31.735 31.700 0.109 0.000 0.786 388 I N -1.891 118.767 120.570 0.147 0.000 2.252 388 I HA -0.205 4.002 4.170 0.062 0.000 0.245 388 I C 1.920 178.091 176.117 0.091 0.000 1.102 388 I CA 1.088 62.498 61.300 0.183 0.000 1.385 388 I CB -0.578 37.459 38.000 0.060 0.000 1.064 388 I HN -0.098 nan 8.210 nan 0.000 0.414 389 L N 0.797 122.038 121.223 0.030 0.000 2.046 389 L HA -0.152 4.225 4.340 0.062 0.000 0.208 389 L C 2.693 179.568 176.870 0.008 0.000 1.077 389 L CA 2.146 56.988 54.840 0.005 0.000 0.747 389 L CB -1.264 40.781 42.059 -0.024 0.000 0.896 389 L HN 0.190 nan 8.230 nan 0.000 0.432 390 A N -0.967 121.860 122.820 0.011 0.000 1.898 390 A HA -0.216 4.141 4.320 0.062 0.000 0.216 390 A C 2.314 179.883 177.584 -0.024 0.000 1.181 390 A CA 1.653 53.688 52.037 -0.002 0.000 0.620 390 A CB -0.481 18.520 19.000 0.001 0.000 0.819 390 A HN 0.388 nan 8.150 nan 0.000 0.442 391 E N 0.355 120.532 120.200 -0.039 0.000 2.106 391 E HA -0.020 4.367 4.350 0.062 0.000 0.192 391 E C 1.980 178.527 176.600 -0.089 0.000 0.984 391 E CA 1.461 57.774 56.400 -0.144 0.000 0.806 391 E CB -0.478 28.994 29.700 -0.379 0.000 0.750 391 E HN 0.447 nan 8.360 nan 0.000 0.458 392 A N 0.841 123.646 122.820 -0.025 0.000 1.902 392 A HA -0.191 4.167 4.320 0.062 0.000 0.217 392 A C 2.230 179.818 177.584 0.007 0.000 1.181 392 A CA 1.685 53.724 52.037 0.002 0.000 0.623 392 A CB -0.458 18.558 19.000 0.027 0.000 0.818 392 A HN 0.208 nan 8.150 nan 0.000 0.443 393 R N -1.120 119.383 120.500 0.005 0.000 2.066 393 R HA -0.094 4.284 4.340 0.062 0.000 0.232 393 R C 2.560 178.861 176.300 0.001 0.000 1.131 393 R CA 1.424 57.531 56.100 0.012 0.000 0.955 393 R CB -0.367 29.938 30.300 0.008 0.000 0.851 393 R HN 0.546 nan 8.270 nan 0.000 0.432 394 R N 1.186 121.674 120.500 -0.021 0.000 2.091 394 R HA -0.139 4.238 4.340 0.062 0.000 0.238 394 R C 2.103 178.387 176.300 -0.028 0.000 1.136 394 R CA 1.636 57.718 56.100 -0.030 0.000 0.959 394 R CB -0.037 30.229 30.300 -0.056 0.000 0.856 394 R HN 0.164 nan 8.270 nan 0.000 0.437 395 R N -0.694 119.784 120.500 -0.037 0.000 2.235 395 R HA -0.037 4.341 4.340 0.062 0.000 0.213 395 R C 1.434 177.736 176.300 0.003 0.000 1.059 395 R CA 1.544 57.628 56.100 -0.027 0.000 0.997 395 R CB 0.116 30.393 30.300 -0.039 0.000 0.884 395 R HN 0.368 nan 8.270 nan 0.000 0.462 396 T N -3.881 110.684 114.554 0.018 0.000 3.134 396 T HA 0.311 4.699 4.350 0.062 0.000 0.260 396 T C 1.103 175.830 174.700 0.044 0.000 1.027 396 T CA 0.238 62.362 62.100 0.040 0.000 0.913 396 T CB 1.183 70.089 68.868 0.064 0.000 1.046 396 T HN 0.309 nan 8.240 nan 0.000 0.553 397 G N 0.071 108.893 108.800 0.035 0.000 2.176 397 G HA2 -0.047 3.950 3.960 0.062 0.000 0.232 397 G HA3 -0.047 3.950 3.960 0.062 0.000 0.232 397 G C 0.481 175.411 174.900 0.050 0.000 0.986 397 G CA -0.249 44.880 45.100 0.049 0.000 0.643 397 G HN 0.989 nan 8.290 nan 0.000 0.522 398 G N -0.314 108.507 108.800 0.035 0.000 2.531 398 G HA2 0.819 4.816 3.960 0.062 0.000 0.281 398 G HA3 0.819 4.816 3.960 0.062 0.000 0.281 398 G C 0.195 175.107 174.900 0.019 0.000 1.382 398 G CA 0.235 45.353 45.100 0.029 0.000 1.045 398 G HN 1.521 nan 8.290 nan 0.000 0.533 399 A N -1.431 121.398 122.820 0.015 0.000 2.324 399 A HA 0.571 4.929 4.320 0.062 0.000 0.330 399 A C 1.106 178.691 177.584 0.003 0.000 1.165 399 A CA -0.504 51.539 52.037 0.011 0.000 0.813 399 A CB 1.728 20.739 19.000 0.019 0.000 1.197 399 A HN 0.663 nan 8.150 nan 0.000 0.484 400 V N 1.159 121.071 119.914 -0.002 0.000 2.332 400 V HA -0.108 4.050 4.120 0.062 0.000 0.248 400 V C 0.770 176.862 176.094 -0.003 0.000 1.055 400 V CA 2.455 64.750 62.300 -0.007 0.000 1.038 400 V CB -0.300 31.517 31.823 -0.011 0.000 0.651 400 V HN 0.888 nan 8.190 nan 0.000 0.450 401 D N -1.629 118.773 120.400 0.003 0.000 2.375 401 D HA 0.239 4.917 4.640 0.062 0.000 0.259 401 D C -1.993 174.316 176.300 0.016 0.000 1.235 401 D CA -1.987 52.017 54.000 0.006 0.000 0.924 401 D CB 1.960 42.764 40.800 0.008 0.000 1.143 401 D HN 0.044 nan 8.370 nan 0.000 0.529 402 P HA -0.185 nan 4.420 nan 0.000 0.215 402 P C 1.655 178.981 177.300 0.044 0.000 1.163 402 P CA 0.774 63.881 63.100 0.013 0.000 0.894 402 P CB 0.486 32.175 31.700 -0.019 0.000 0.791 403 V N -0.265 119.666 119.914 0.030 0.000 2.427 403 V HA -0.234 3.923 4.120 0.062 0.000 0.248 403 V C 2.450 178.620 176.094 0.126 0.000 1.051 403 V CA 2.145 64.491 62.300 0.076 0.000 1.048 403 V CB -1.751 30.092 31.823 0.033 0.000 0.666 403 V HN 0.108 nan 8.190 nan 0.000 0.456 404 A N -0.318 122.545 122.820 0.072 0.000 1.933 404 A HA -0.208 4.149 4.320 0.062 0.000 0.218 404 A C 2.391 180.012 177.584 0.062 0.000 1.175 404 A CA 2.445 54.516 52.037 0.058 0.000 0.628 404 A CB -0.832 18.187 19.000 0.032 0.000 0.814 404 A HN 0.499 nan 8.150 nan 0.000 0.444 405 T N -1.749 112.846 114.554 0.068 0.000 2.857 405 T HA -0.095 4.292 4.350 0.062 0.000 0.266 405 T C 1.765 176.517 174.700 0.087 0.000 1.048 405 T CA 1.412 63.548 62.100 0.060 0.000 1.139 405 T CB -0.382 68.517 68.868 0.051 0.000 0.874 405 T HN 0.580 nan 8.240 nan 0.000 0.455 406 Y N 2.417 122.714 120.300 -0.004 0.000 2.145 406 Y HA -0.137 4.451 4.550 0.063 0.000 0.286 406 Y C 2.409 178.330 175.900 0.035 0.000 1.145 406 Y CA 1.336 59.437 58.100 0.001 0.000 1.148 406 Y CB -0.175 38.274 38.460 -0.019 0.000 0.981 406 Y HN -0.007 nan 8.280 nan 0.000 0.507 407 R N -0.154 120.352 120.500 0.009 0.000 2.115 407 R HA -0.054 4.323 4.340 0.062 0.000 0.230 407 R C 2.375 178.626 176.300 -0.083 0.000 1.111 407 R CA 0.947 56.998 56.100 -0.081 0.000 0.976 407 R CB -0.510 29.815 30.300 0.042 0.000 0.870 407 R HN 0.432 nan 8.270 nan 0.000 0.445 408 A N 0.937 123.735 122.820 -0.036 0.000 2.119 408 A HA -0.099 4.258 4.320 0.062 0.000 0.217 408 A C 2.113 179.675 177.584 -0.038 0.000 1.153 408 A CA 1.399 53.420 52.037 -0.027 0.000 0.692 408 A CB -0.223 18.774 19.000 -0.005 0.000 0.799 408 A HN 0.388 nan 8.150 nan 0.000 0.458 409 S N -1.615 114.050 115.700 -0.059 0.000 2.470 409 S HA 0.319 4.826 4.470 0.062 0.000 0.225 409 S C 1.526 176.095 174.600 -0.052 0.000 1.006 409 S CA 1.114 59.292 58.200 -0.036 0.000 0.934 409 S CB -0.524 62.670 63.200 -0.009 0.000 0.778 409 S HN 1.855 nan 8.310 nan 0.000 0.517 410 G N 0.576 109.306 108.800 -0.117 0.000 2.176 410 G HA2 -0.379 3.618 3.960 0.062 0.000 0.252 410 G HA3 -0.379 3.618 3.960 0.062 0.000 0.252 410 G C 0.197 175.032 174.900 -0.108 0.000 1.024 410 G CA 0.479 45.512 45.100 -0.111 0.000 0.755 410 G HN 0.614 nan 8.290 nan 0.000 0.507 411 Y N 0.767 120.897 120.300 -0.283 0.000 2.128 411 Y HA -0.187 4.401 4.550 0.064 0.000 0.284 411 Y C 2.794 178.621 175.900 -0.122 0.000 1.154 411 Y CA 2.756 60.743 58.100 -0.188 0.000 1.149 411 Y CB -0.175 38.170 38.460 -0.191 0.000 0.976 411 Y HN 0.334 nan 8.280 nan 0.000 0.505 412 R N 0.951 121.395 120.500 -0.093 0.000 2.083 412 R HA -0.156 4.221 4.340 0.062 0.000 0.237 412 R C 2.271 178.517 176.300 -0.091 0.000 1.137 412 R CA 1.854 57.943 56.100 -0.018 0.000 0.951 412 R CB -1.253 29.090 30.300 0.073 0.000 0.851 412 R HN 0.424 nan 8.270 nan 0.000 0.434 413 A N 0.840 123.603 122.820 -0.094 0.000 1.933 413 A HA -0.165 4.193 4.320 0.062 0.000 0.218 413 A C 2.269 179.790 177.584 -0.105 0.000 1.175 413 A CA 1.590 53.581 52.037 -0.076 0.000 0.628 413 A CB -0.661 18.302 19.000 -0.061 0.000 0.814 413 A HN 0.455 nan 8.150 nan 0.000 0.444 414 R N 0.297 120.703 120.500 -0.157 0.000 2.088 414 R HA -0.147 4.230 4.340 0.062 0.000 0.232 414 R C 2.079 178.259 176.300 -0.201 0.000 1.136 414 R CA 2.679 58.673 56.100 -0.176 0.000 0.926 414 R CB -0.790 29.377 30.300 -0.221 0.000 0.837 414 R HN 0.494 nan 8.270 nan 0.000 0.429 415 V N -1.092 118.625 119.914 -0.329 0.000 2.594 415 V HA -0.047 4.110 4.120 0.062 0.000 0.253 415 V C 2.382 178.405 176.094 -0.117 0.000 1.069 415 V CA 1.650 63.801 62.300 -0.249 0.000 1.082 415 V CB -1.154 30.471 31.823 -0.331 0.000 0.680 415 V HN 0.454 nan 8.190 nan 0.000 0.469 416 A N 0.707 123.469 122.820 -0.096 0.000 1.930 416 A HA 0.168 4.525 4.320 0.062 0.000 0.217 416 A C 2.416 179.978 177.584 -0.036 0.000 1.175 416 A CA 1.963 53.974 52.037 -0.043 0.000 0.627 416 A CB -0.822 18.160 19.000 -0.029 0.000 0.815 416 A HN 0.920 nan 8.150 nan 0.000 0.443 417 A N -0.267 122.523 122.820 -0.051 0.000 2.067 417 A HA -0.007 4.351 4.320 0.062 0.000 0.217 417 A C 1.769 179.334 177.584 -0.032 0.000 1.156 417 A CA 1.251 53.266 52.037 -0.037 0.000 0.683 417 A CB -0.270 18.706 19.000 -0.040 0.000 0.808 417 A HN 0.629 nan 8.150 nan 0.000 0.455 418 E N -0.528 119.646 120.200 -0.044 0.000 2.340 418 E HA 0.051 4.439 4.350 0.062 0.000 0.194 418 E C 0.241 176.832 176.600 -0.014 0.000 0.996 418 E CA 0.080 56.462 56.400 -0.030 0.000 0.869 418 E CB 0.216 29.891 29.700 -0.042 0.000 0.835 418 E HN 0.454 nan 8.360 nan 0.000 0.493 419 R N 1.491 121.983 120.500 -0.014 0.000 2.589 419 R HA 0.347 4.724 4.340 0.062 0.000 0.293 419 R C -2.614 173.690 176.300 0.007 0.000 0.963 419 R CA -2.191 53.911 56.100 0.003 0.000 0.905 419 R CB 0.868 31.173 30.300 0.009 0.000 1.144 419 R HN -0.143 nan 8.270 nan 0.000 0.459 420 P HA -0.009 nan 4.420 nan 0.000 0.265 420 P C -0.701 176.609 177.300 0.017 0.000 1.193 420 P CA 0.214 63.323 63.100 0.015 0.000 0.765 420 P CB 0.777 32.488 31.700 0.018 0.000 0.823 421 A N 0.000 122.830 122.820 0.016 0.000 2.254 421 A HA 0.000 4.357 4.320 0.062 0.000 0.244 421 A CA 0.000 52.049 52.037 0.020 0.000 0.836 421 A CB 0.000 19.011 19.000 0.019 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486