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 2r26_1_C DATA FIRST_RESID 5 DATA SEQUENCE EISKGLEDVN IKWTRLTTID GNKGILRYGG YSVEDIIASG AQDEEIQYLF DATA SEQUENCE LYGNLPTEQE LRKYKETVQK GYKIPDFVIN AIRQLPRESD AVAMQMAAVA DATA SEQUENCE AMAASETKFK WNKDTDRDVA AEMIGRMSAI TVNVYRHIMN MPAELPKPSD DATA SEQUENCE SYAESFLNAA FGRKATKEEI DAMNTALILY TDHEVPASTT AGLVAVSTLS DATA SEQUENCE DMYSGITAAL AALKGPLHGG AAEAAIAQFD EIKDPAMVEK WFNDNIINGK DATA SEQUENCE KRLMGFGHRV YKTYDPRAKI FKGIAEKLSS KKPEVHKVYE IATKLEDFGI DATA SEQUENCE KAFGSKGIYP NTDYFSGIVY MSIGFPLRNN IYTALFALSR VTGWQAHFIE DATA SEQUENCE YVEEQQRLIR PRAVYVGPAE RKYVPIAER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.009 0.000 1.382 5 E CA 0.000 56.406 56.400 0.010 0.000 0.976 5 E CB 0.000 29.706 29.700 0.011 0.000 0.812 6 I N 1.342 121.916 120.570 0.006 0.000 2.371 6 I HA 0.123 4.291 4.170 -0.003 0.000 0.290 6 I C 0.770 176.889 176.117 0.004 0.000 1.028 6 I CA -0.154 61.148 61.300 0.005 0.000 1.345 6 I CB 1.018 39.019 38.000 0.001 0.000 1.407 6 I HN 0.134 nan 8.210 nan 0.000 0.501 7 S N 6.637 122.340 115.700 0.004 0.000 3.919 7 S HA 0.111 4.579 4.470 -0.003 0.000 0.245 7 S C 0.008 174.607 174.600 -0.001 0.000 1.344 7 S CA -0.653 57.549 58.200 0.003 0.000 0.896 7 S CB -0.684 62.518 63.200 0.004 0.000 1.557 7 S HN 0.415 nan 8.310 nan 0.000 0.468 8 K N 1.457 121.857 120.400 -0.000 0.000 2.453 8 K HA 0.185 4.503 4.320 -0.003 0.000 0.280 8 K C 1.304 177.900 176.600 -0.007 0.000 1.045 8 K CA 0.347 56.632 56.287 -0.003 0.000 1.059 8 K CB -0.114 32.386 32.500 -0.001 0.000 0.901 8 K HN 0.639 nan 8.250 nan 0.000 0.475 9 G N 3.082 111.874 108.800 -0.013 0.000 2.187 9 G HA2 -0.327 3.630 3.960 -0.003 0.000 0.261 9 G HA3 -0.327 3.630 3.960 -0.003 0.000 0.261 9 G C 0.515 175.401 174.900 -0.023 0.000 1.000 9 G CA 0.252 45.339 45.100 -0.021 0.000 0.718 9 G HN 0.769 nan 8.290 nan 0.000 0.519 10 L N -1.576 119.637 121.223 -0.017 0.000 4.137 10 L HA -0.211 4.127 4.340 -0.003 0.000 0.421 10 L C 0.995 177.860 176.870 -0.009 0.000 1.162 10 L CA 1.237 56.069 54.840 -0.014 0.000 0.978 10 L CB -1.376 40.669 42.059 -0.023 0.000 1.957 10 L HN 0.767 nan 8.230 nan 0.000 0.978 11 E N 1.247 121.444 120.200 -0.006 0.000 2.465 11 E HA -0.047 4.301 4.350 -0.003 0.000 0.260 11 E C 0.817 177.422 176.600 0.008 0.000 0.980 11 E CA 0.422 56.822 56.400 0.001 0.000 0.927 11 E CB 0.390 30.094 29.700 0.006 0.000 0.934 11 E HN 0.248 nan 8.360 nan 0.000 0.459 12 D N 1.397 121.804 120.400 0.011 0.000 3.046 12 D HA -0.167 4.471 4.640 -0.003 0.000 0.210 12 D C -0.639 175.672 176.300 0.018 0.000 1.124 12 D CA 0.801 54.811 54.000 0.017 0.000 0.986 12 D CB -1.181 39.631 40.800 0.020 0.000 1.118 12 D HN 0.190 nan 8.370 nan 0.000 0.416 13 V N 1.307 121.229 119.914 0.014 0.000 2.432 13 V HA 0.193 4.311 4.120 -0.003 0.000 0.275 13 V C 0.658 176.765 176.094 0.021 0.000 1.043 13 V CA -0.404 61.906 62.300 0.017 0.000 0.925 13 V CB 1.295 33.124 31.823 0.010 0.000 0.985 13 V HN 0.053 nan 8.190 nan 0.000 0.466 14 N N 3.946 122.667 118.700 0.034 0.000 2.422 14 N HA 0.370 5.108 4.740 -0.003 0.000 0.264 14 N C 0.669 176.209 175.510 0.050 0.000 1.063 14 N CA -0.409 52.670 53.050 0.048 0.000 0.959 14 N CB 1.764 40.292 38.487 0.068 0.000 1.087 14 N HN 0.726 nan 8.380 nan 0.000 0.483 15 I N 1.844 122.440 120.570 0.042 0.000 3.462 15 I HA 0.078 4.246 4.170 -0.003 0.000 0.290 15 I C 0.054 176.222 176.117 0.084 0.000 1.236 15 I CA 0.558 61.879 61.300 0.035 0.000 1.418 15 I CB 0.094 38.080 38.000 -0.024 0.000 1.102 15 I HN 0.593 nan 8.210 nan 0.000 0.441 16 K N -0.413 120.038 120.400 0.085 0.000 2.658 16 K HA 0.183 4.501 4.320 -0.003 0.000 0.293 16 K C -1.601 175.057 176.600 0.097 0.000 1.026 16 K CA -0.948 55.374 56.287 0.059 0.000 0.871 16 K CB 0.533 33.072 32.500 0.066 0.000 1.524 16 K HN 0.090 nan 8.250 nan 0.000 0.400 17 W N 0.536 121.903 121.300 0.111 0.000 2.448 17 W HA 0.690 5.348 4.660 -0.003 0.000 0.339 17 W C -1.067 175.514 176.519 0.102 0.000 1.124 17 W CA -0.781 56.613 57.345 0.082 0.000 1.262 17 W CB 1.371 30.858 29.460 0.044 0.000 1.251 17 W HN 0.584 nan 8.180 nan 0.000 0.597 18 T N 1.340 116.164 114.554 0.451 0.000 2.933 18 T HA 0.349 4.697 4.350 -0.003 0.000 0.305 18 T C 0.343 175.228 174.700 0.309 0.000 1.092 18 T CA -0.605 61.686 62.100 0.319 0.000 1.008 18 T CB 1.727 70.736 68.868 0.234 0.000 1.102 18 T HN 0.551 nan 8.240 nan 0.000 0.469 19 R N 2.818 123.462 120.500 0.239 0.000 2.362 19 R HA 0.326 4.663 4.340 -0.003 0.000 0.227 19 R C 1.513 177.829 176.300 0.026 0.000 0.905 19 R CA 0.134 56.313 56.100 0.131 0.000 1.067 19 R CB 0.186 30.564 30.300 0.131 0.000 1.078 19 R HN 0.535 nan 8.270 nan 0.000 0.516 20 L N -0.576 120.652 121.223 0.008 0.000 2.145 20 L HA 0.123 4.461 4.340 -0.003 0.000 0.201 20 L C 0.419 177.301 176.870 0.019 0.000 1.075 20 L CA 0.924 55.710 54.840 -0.091 0.000 0.773 20 L CB 0.199 42.195 42.059 -0.105 0.000 0.936 20 L HN -0.083 nan 8.230 nan 0.000 0.451 21 T N -0.310 114.354 114.554 0.184 0.000 2.971 21 T HA 0.410 4.758 4.350 -0.003 0.000 0.304 21 T C -0.620 174.188 174.700 0.179 0.000 1.038 21 T CA -0.476 61.795 62.100 0.285 0.000 1.007 21 T CB 2.266 71.413 68.868 0.465 0.000 1.055 21 T HN -0.081 nan 8.240 nan 0.000 0.451 22 T N 3.085 117.719 114.554 0.135 0.000 2.855 22 T HA 0.739 5.087 4.350 -0.003 0.000 0.281 22 T C -0.326 174.394 174.700 0.035 0.000 1.007 22 T CA -0.656 61.485 62.100 0.068 0.000 1.009 22 T CB 0.892 69.787 68.868 0.045 0.000 0.983 22 T HN 0.452 nan 8.240 nan 0.000 0.455 23 I N 2.108 122.667 120.570 -0.019 0.000 2.447 23 I HA 0.301 4.469 4.170 -0.003 0.000 0.287 23 I C -0.711 175.387 176.117 -0.032 0.000 1.023 23 I CA -0.776 60.481 61.300 -0.070 0.000 1.083 23 I CB 1.907 39.734 38.000 -0.289 0.000 1.245 23 I HN 0.523 nan 8.210 nan 0.000 0.434 24 D N 5.059 125.481 120.400 0.037 0.000 2.412 24 D HA 0.236 4.874 4.640 -0.003 0.000 0.224 24 D C 1.036 177.400 176.300 0.106 0.000 1.093 24 D CA -0.152 53.879 54.000 0.052 0.000 0.850 24 D CB 1.984 42.818 40.800 0.056 0.000 1.046 24 D HN 0.764 nan 8.370 nan 0.000 0.507 25 G N 3.786 112.615 108.800 0.048 0.000 2.448 25 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.218 25 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.218 25 G C 1.379 176.376 174.900 0.161 0.000 1.135 25 G CA 0.132 45.297 45.100 0.109 0.000 0.784 25 G HN 0.438 nan 8.290 nan 0.000 0.543 26 N N 0.416 119.173 118.700 0.096 0.000 2.207 26 N HA -0.020 4.718 4.740 -0.003 0.000 0.182 26 N C 1.983 177.520 175.510 0.045 0.000 1.020 26 N CA 0.697 53.788 53.050 0.069 0.000 0.858 26 N CB -0.026 38.493 38.487 0.052 0.000 0.991 26 N HN 0.160 nan 8.380 nan 0.000 0.427 27 K N 0.142 120.572 120.400 0.050 0.000 2.314 27 K HA 0.094 4.412 4.320 -0.003 0.000 0.198 27 K C 0.656 177.268 176.600 0.019 0.000 1.045 27 K CA 0.347 56.648 56.287 0.023 0.000 0.988 27 K CB 0.181 32.694 32.500 0.021 0.000 0.783 27 K HN 0.252 nan 8.250 nan 0.000 0.484 28 G N 2.385 111.237 108.800 0.088 0.000 2.291 28 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.271 28 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.271 28 G C -0.204 174.734 174.900 0.063 0.000 1.099 28 G CA -0.140 44.998 45.100 0.063 0.000 0.919 28 G HN 0.223 nan 8.290 nan 0.000 0.496 29 I N -0.023 120.630 120.570 0.138 0.000 2.362 29 I HA 0.583 4.751 4.170 -0.003 0.000 0.289 29 I C -0.051 176.145 176.117 0.132 0.000 0.994 29 I CA -1.151 60.199 61.300 0.084 0.000 1.158 29 I CB 1.708 39.732 38.000 0.040 0.000 1.315 29 I HN 0.146 nan 8.210 nan 0.000 0.451 30 L N 7.763 129.038 121.223 0.088 0.000 2.333 30 L HA 0.613 4.951 4.340 -0.003 0.000 0.280 30 L C -0.818 176.020 176.870 -0.052 0.000 1.004 30 L CA -0.116 54.769 54.840 0.074 0.000 0.820 30 L CB 1.191 43.333 42.059 0.138 0.000 1.247 30 L HN 0.516 nan 8.230 nan 0.000 0.416 31 R N 4.569 125.060 120.500 -0.015 0.000 2.686 31 R HA 0.440 4.778 4.340 -0.003 0.000 0.286 31 R C -1.600 174.782 176.300 0.136 0.000 0.969 31 R CA -0.551 55.541 56.100 -0.013 0.000 0.898 31 R CB 1.925 32.234 30.300 0.015 0.000 1.183 31 R HN 0.610 nan 8.270 nan 0.000 0.456 32 Y N 0.542 120.911 120.300 0.115 0.000 2.478 32 Y HA 0.245 4.793 4.550 -0.003 0.000 0.329 32 Y C 1.161 177.033 175.900 -0.046 0.000 0.967 32 Y CA -0.694 57.430 58.100 0.039 0.000 1.255 32 Y CB 1.984 40.541 38.460 0.161 0.000 1.103 32 Y HN 1.032 nan 8.280 nan 0.000 0.497 33 G N 2.170 110.965 108.800 -0.008 0.000 2.273 33 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.280 33 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.280 33 G C 0.994 175.811 174.900 -0.137 0.000 1.047 33 G CA 0.494 45.553 45.100 -0.069 0.000 0.869 33 G HN 1.413 nan 8.290 nan 0.000 0.502 34 G N -1.914 106.813 108.800 -0.123 0.000 2.284 34 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.230 34 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.230 34 G C 0.466 175.222 174.900 -0.240 0.000 1.021 34 G CA 0.476 45.434 45.100 -0.237 0.000 0.619 34 G HN 1.308 nan 8.290 nan 0.000 0.510 35 Y N 2.425 122.726 120.300 0.001 0.000 2.436 35 Y HA 0.536 5.084 4.550 -0.004 0.000 0.336 35 Y C 1.215 177.097 175.900 -0.029 0.000 1.049 35 Y CA 0.233 58.331 58.100 -0.003 0.000 1.294 35 Y CB 1.248 39.718 38.460 0.017 0.000 1.179 35 Y HN 0.243 nan 8.280 nan 0.000 0.520 36 S N 2.168 117.921 115.700 0.088 0.000 2.560 36 S HA 0.023 4.490 4.470 -0.003 0.000 0.284 36 S C 1.070 175.649 174.600 -0.036 0.000 1.327 36 S CA -0.640 57.560 58.200 -0.000 0.000 1.055 36 S CB 0.681 63.877 63.200 -0.007 0.000 0.868 36 S HN 0.587 nan 8.310 nan 0.000 0.506 37 V N 4.453 124.288 119.914 -0.133 0.000 2.427 37 V HA -0.085 4.033 4.120 -0.003 0.000 0.248 37 V C 2.322 178.347 176.094 -0.115 0.000 1.051 37 V CA 2.197 64.388 62.300 -0.181 0.000 1.048 37 V CB -1.046 30.607 31.823 -0.284 0.000 0.666 37 V HN 0.868 nan 8.190 nan 0.000 0.456 38 E N 0.134 120.276 120.200 -0.098 0.000 2.051 38 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 38 E C 1.954 178.519 176.600 -0.058 0.000 0.991 38 E CA 1.506 57.855 56.400 -0.084 0.000 0.799 38 E CB -0.383 29.271 29.700 -0.078 0.000 0.748 38 E HN 0.622 nan 8.360 nan 0.000 0.449 39 D N 0.253 120.632 120.400 -0.034 0.000 2.104 39 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 39 D C 1.738 178.029 176.300 -0.016 0.000 0.994 39 D CA 1.106 55.101 54.000 -0.009 0.000 0.830 39 D CB -0.112 40.708 40.800 0.032 0.000 0.959 39 D HN 0.158 nan 8.370 nan 0.000 0.452 40 I N 0.154 120.714 120.570 -0.017 0.000 2.202 40 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 40 I C 2.144 178.240 176.117 -0.036 0.000 1.091 40 I CA 0.477 61.761 61.300 -0.026 0.000 1.368 40 I CB -0.103 37.901 38.000 0.006 0.000 1.058 40 I HN 0.118 nan 8.210 nan 0.000 0.410 41 I N 0.912 121.453 120.570 -0.050 0.000 2.286 41 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 41 I C 2.810 178.895 176.117 -0.054 0.000 1.104 41 I CA 1.417 62.681 61.300 -0.060 0.000 1.397 41 I CB -1.570 36.372 38.000 -0.096 0.000 1.072 41 I HN 0.152 nan 8.210 nan 0.000 0.417 42 A N 0.306 123.094 122.820 -0.053 0.000 2.019 42 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 42 A C 2.463 180.025 177.584 -0.037 0.000 1.164 42 A CA 1.818 53.827 52.037 -0.046 0.000 0.644 42 A CB -0.568 18.405 19.000 -0.044 0.000 0.805 42 A HN 0.424 nan 8.150 nan 0.000 0.449 43 S N -1.597 114.081 115.700 -0.036 0.000 2.496 43 S HA 0.315 4.783 4.470 -0.003 0.000 0.224 43 S C 1.389 175.969 174.600 -0.033 0.000 0.996 43 S CA 0.755 58.934 58.200 -0.035 0.000 0.927 43 S CB -0.099 63.075 63.200 -0.043 0.000 0.774 43 S HN 1.654 nan 8.310 nan 0.000 0.524 44 G N 1.810 110.592 108.800 -0.030 0.000 2.225 44 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.264 44 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.264 44 G C 0.102 174.991 174.900 -0.018 0.000 1.060 44 G CA -0.043 45.044 45.100 -0.021 0.000 0.833 44 G HN 0.830 nan 8.290 nan 0.000 0.498 45 A N -0.439 122.366 122.820 -0.025 0.000 2.511 45 A HA 0.534 4.852 4.320 -0.003 0.000 0.242 45 A C 0.754 178.340 177.584 0.002 0.000 1.069 45 A CA 0.703 52.724 52.037 -0.027 0.000 0.763 45 A CB 0.345 19.320 19.000 -0.040 0.000 1.001 45 A HN 0.740 nan 8.150 nan 0.000 0.498 46 Q N 0.668 120.472 119.800 0.006 0.000 2.314 46 Q HA 0.056 4.394 4.340 -0.003 0.000 0.258 46 Q C 0.478 176.507 176.000 0.048 0.000 0.954 46 Q CA 0.005 55.831 55.803 0.038 0.000 0.890 46 Q CB 0.838 29.600 28.738 0.040 0.000 1.210 46 Q HN 0.885 nan 8.270 nan 0.000 0.410 47 D N 2.737 123.184 120.400 0.078 0.000 2.149 47 D HA -0.213 4.425 4.640 -0.003 0.000 0.198 47 D C 0.837 177.160 176.300 0.038 0.000 0.990 47 D CA 1.752 55.794 54.000 0.070 0.000 0.839 47 D CB 0.423 41.286 40.800 0.104 0.000 0.948 47 D HN 0.618 nan 8.370 nan 0.000 0.460 48 E N 0.311 120.546 120.200 0.059 0.000 2.171 48 E HA -0.187 4.161 4.350 -0.003 0.000 0.197 48 E C 1.980 178.587 176.600 0.011 0.000 0.997 48 E CA 1.117 57.566 56.400 0.082 0.000 0.810 48 E CB -0.131 29.669 29.700 0.167 0.000 0.738 48 E HN 0.517 nan 8.360 nan 0.000 0.467 49 E N -0.220 119.977 120.200 -0.004 0.000 2.150 49 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 49 E C 1.629 178.233 176.600 0.006 0.000 0.985 49 E CA 0.578 56.951 56.400 -0.045 0.000 0.814 49 E CB 0.083 29.742 29.700 -0.068 0.000 0.752 49 E HN 0.246 nan 8.360 nan 0.000 0.466 50 I N 1.046 121.645 120.570 0.048 0.000 2.584 50 I HA -0.147 4.021 4.170 -0.003 0.000 0.255 50 I C 2.198 178.423 176.117 0.180 0.000 1.145 50 I CA 1.065 62.448 61.300 0.137 0.000 1.462 50 I CB -1.125 36.982 38.000 0.177 0.000 1.102 50 I HN 0.118 nan 8.210 nan 0.000 0.433 51 Q N -0.025 119.813 119.800 0.063 0.000 2.061 51 Q HA -0.265 4.073 4.340 -0.003 0.000 0.204 51 Q C 2.301 178.288 176.000 -0.021 0.000 0.984 51 Q CA 2.016 57.840 55.803 0.034 0.000 0.846 51 Q CB -0.419 28.355 28.738 0.059 0.000 0.902 51 Q HN 0.491 nan 8.270 nan 0.000 0.421 52 Y N 1.151 121.238 120.300 -0.355 0.000 2.181 52 Y HA -0.248 4.300 4.550 -0.003 0.000 0.288 52 Y C 2.106 178.001 175.900 -0.008 0.000 1.146 52 Y CA 1.255 59.137 58.100 -0.363 0.000 1.164 52 Y CB -0.245 37.904 38.460 -0.517 0.000 0.982 52 Y HN 0.134 nan 8.280 nan 0.000 0.515 53 L N -0.623 120.712 121.223 0.187 0.000 2.081 53 L HA -0.235 4.103 4.340 -0.003 0.000 0.212 53 L C 1.863 178.711 176.870 -0.037 0.000 1.080 53 L CA 1.908 56.812 54.840 0.108 0.000 0.754 53 L CB -1.046 41.048 42.059 0.059 0.000 0.893 53 L HN 0.230 nan 8.230 nan 0.000 0.433 54 F N -0.970 118.949 119.950 -0.052 0.000 2.234 54 F HA -0.037 4.488 4.527 -0.004 0.000 0.296 54 F C 2.066 177.779 175.800 -0.145 0.000 1.089 54 F CA 1.146 59.082 58.000 -0.106 0.000 1.343 54 F CB -0.144 38.764 39.000 -0.152 0.000 1.040 54 F HN -0.010 nan 8.300 nan 0.000 0.498 55 L N -2.228 118.981 121.223 -0.024 0.000 2.509 55 L HA -0.074 4.264 4.340 -0.003 0.000 0.222 55 L C 1.029 177.562 176.870 -0.561 0.000 1.123 55 L CA 0.834 55.518 54.840 -0.261 0.000 0.856 55 L CB -0.259 41.632 42.059 -0.280 0.000 0.985 55 L HN 0.186 nan 8.230 nan 0.000 0.456 56 Y N -1.566 118.575 120.300 -0.266 0.000 2.494 56 Y HA 0.326 4.874 4.550 -0.003 0.000 0.271 56 Y C 1.846 177.677 175.900 -0.114 0.000 1.113 56 Y CA 0.419 58.355 58.100 -0.272 0.000 1.240 56 Y CB 1.015 39.099 38.460 -0.626 0.000 1.268 56 Y HN 0.038 nan 8.280 nan 0.000 0.510 57 G N 0.038 108.865 108.800 0.046 0.000 2.284 57 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.216 57 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.216 57 G C -0.027 174.928 174.900 0.091 0.000 1.009 57 G CA -0.079 45.044 45.100 0.037 0.000 0.625 57 G HN 0.230 nan 8.290 nan 0.000 0.501 58 N N -0.384 118.417 118.700 0.169 0.000 2.469 58 N HA 0.651 5.389 4.740 -0.003 0.000 0.286 58 N C -0.240 175.417 175.510 0.246 0.000 1.275 58 N CA -0.645 52.528 53.050 0.205 0.000 0.790 58 N CB 1.372 39.959 38.487 0.167 0.000 1.446 58 N HN 0.194 nan 8.380 nan 0.000 0.501 59 L N 2.134 123.444 121.223 0.144 0.000 2.416 59 L HA 0.296 4.634 4.340 -0.003 0.000 0.272 59 L C -1.723 175.077 176.870 -0.118 0.000 1.161 59 L CA -1.266 53.574 54.840 -0.000 0.000 0.845 59 L CB 0.295 42.276 42.059 -0.130 0.000 1.119 59 L HN 0.292 nan 8.230 nan 0.000 0.464 60 P HA 0.135 nan 4.420 nan 0.000 0.277 60 P C -0.401 176.663 177.300 -0.393 0.000 1.240 60 P CA -0.478 62.156 63.100 -0.777 0.000 0.798 60 P CB 0.870 31.780 31.700 -1.316 0.000 0.979 61 T N -2.037 112.323 114.554 -0.322 0.000 2.770 61 T HA 0.131 4.479 4.350 -0.003 0.000 0.281 61 T C 1.262 175.856 174.700 -0.176 0.000 0.981 61 T CA -0.321 61.666 62.100 -0.187 0.000 0.955 61 T CB 0.368 69.159 68.868 -0.127 0.000 1.060 61 T HN 0.402 nan 8.240 nan 0.000 0.531 62 E N -0.260 119.874 120.200 -0.111 0.000 2.130 62 E HA -0.230 4.118 4.350 -0.003 0.000 0.196 62 E C 2.173 178.726 176.600 -0.077 0.000 0.998 62 E CA 1.394 57.745 56.400 -0.082 0.000 0.806 62 E CB -0.059 29.610 29.700 -0.052 0.000 0.738 62 E HN 0.653 nan 8.360 nan 0.000 0.459 63 Q N 0.730 120.483 119.800 -0.078 0.000 2.062 63 Q HA -0.122 4.216 4.340 -0.003 0.000 0.196 63 Q C 1.585 177.541 176.000 -0.072 0.000 0.967 63 Q CA 1.460 57.229 55.803 -0.057 0.000 0.832 63 Q CB 0.148 28.861 28.738 -0.043 0.000 0.899 63 Q HN 0.229 nan 8.270 nan 0.000 0.442 64 E N -0.301 119.815 120.200 -0.140 0.000 2.110 64 E HA -0.175 4.172 4.350 -0.003 0.000 0.193 64 E C 1.806 178.293 176.600 -0.188 0.000 0.988 64 E CA 1.004 57.288 56.400 -0.193 0.000 0.804 64 E CB -0.133 29.328 29.700 -0.397 0.000 0.745 64 E HN 0.248 nan 8.360 nan 0.000 0.458 65 L N 0.935 122.021 121.223 -0.228 0.000 2.141 65 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 65 L C 2.238 179.129 176.870 0.035 0.000 1.094 65 L CA 1.326 56.100 54.840 -0.111 0.000 0.763 65 L CB -0.068 41.910 42.059 -0.134 0.000 0.908 65 L HN -0.061 nan 8.230 nan 0.000 0.437 66 R N 0.835 121.340 120.500 0.008 0.000 2.062 66 R HA -0.170 4.168 4.340 -0.003 0.000 0.231 66 R C 2.212 178.545 176.300 0.056 0.000 1.136 66 R CA 2.085 58.203 56.100 0.031 0.000 0.948 66 R CB -0.365 29.942 30.300 0.011 0.000 0.845 66 R HN 0.618 nan 8.270 nan 0.000 0.430 67 K N -1.487 118.951 120.400 0.063 0.000 2.228 67 K HA -0.126 4.192 4.320 -0.003 0.000 0.202 67 K C 2.079 178.746 176.600 0.112 0.000 1.051 67 K CA 0.982 57.312 56.287 0.072 0.000 0.960 67 K CB -0.579 31.960 32.500 0.065 0.000 0.743 67 K HN 0.148 nan 8.250 nan 0.000 0.458 68 Y N 2.461 122.797 120.300 0.061 0.000 2.181 68 Y HA -0.119 4.429 4.550 -0.004 0.000 0.288 68 Y C 1.868 177.811 175.900 0.071 0.000 1.146 68 Y CA 1.676 59.846 58.100 0.116 0.000 1.164 68 Y CB 0.133 38.724 38.460 0.219 0.000 0.982 68 Y HN -0.059 nan 8.280 nan 0.000 0.515 69 K N -0.160 120.300 120.400 0.099 0.000 2.057 69 K HA -0.229 4.089 4.320 -0.003 0.000 0.207 69 K C 2.016 178.561 176.600 -0.091 0.000 1.049 69 K CA 1.689 57.981 56.287 0.010 0.000 0.931 69 K CB -0.156 32.403 32.500 0.098 0.000 0.714 69 K HN 0.237 nan 8.250 nan 0.000 0.440 70 E N 0.105 120.274 120.200 -0.052 0.000 2.153 70 E HA -0.123 4.225 4.350 -0.003 0.000 0.194 70 E C 1.588 178.120 176.600 -0.113 0.000 0.988 70 E CA 1.592 57.954 56.400 -0.063 0.000 0.811 70 E CB 0.067 29.757 29.700 -0.017 0.000 0.746 70 E HN 0.220 nan 8.360 nan 0.000 0.466 71 T N -0.639 113.830 114.554 -0.141 0.000 2.812 71 T HA -0.085 4.263 4.350 -0.003 0.000 0.264 71 T C 1.919 176.474 174.700 -0.241 0.000 1.042 71 T CA 1.089 63.094 62.100 -0.160 0.000 1.140 71 T CB -0.275 68.510 68.868 -0.138 0.000 0.870 71 T HN -0.010 nan 8.240 nan 0.000 0.445 72 V N 1.816 121.507 119.914 -0.373 0.000 2.343 72 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 72 V C 2.601 178.426 176.094 -0.448 0.000 1.051 72 V CA 1.686 63.772 62.300 -0.358 0.000 1.036 72 V CB -0.698 30.913 31.823 -0.353 0.000 0.654 72 V HN 0.512 nan 8.190 nan 0.000 0.451 73 Q N -0.581 118.910 119.800 -0.514 0.000 2.291 73 Q HA -0.186 4.152 4.340 -0.003 0.000 0.205 73 Q C 2.262 178.026 176.000 -0.394 0.000 0.970 73 Q CA 1.015 56.364 55.803 -0.756 0.000 0.876 73 Q CB -0.168 28.352 28.738 -0.363 0.000 0.935 73 Q HN 0.596 nan 8.270 nan 0.000 0.455 74 K N -0.182 120.088 120.400 -0.216 0.000 2.097 74 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 74 K C 2.000 178.570 176.600 -0.050 0.000 1.049 74 K CA 1.166 57.399 56.287 -0.090 0.000 0.933 74 K CB -0.203 32.263 32.500 -0.057 0.000 0.717 74 K HN 0.279 nan 8.250 nan 0.000 0.442 75 G N -0.112 108.639 108.800 -0.081 0.000 2.509 75 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.218 75 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.218 75 G C 0.946 175.945 174.900 0.166 0.000 1.124 75 G CA 0.314 45.433 45.100 0.032 0.000 0.776 75 G HN 0.191 nan 8.290 nan 0.000 0.547 76 Y N 0.973 121.302 120.300 0.047 0.000 2.293 76 Y HA 0.085 4.633 4.550 -0.004 0.000 0.291 76 Y C 1.255 177.164 175.900 0.016 0.000 1.137 76 Y CA -0.042 58.081 58.100 0.038 0.000 1.202 76 Y CB -0.051 38.432 38.460 0.039 0.000 0.990 76 Y HN -0.010 nan 8.280 nan 0.000 0.537 77 K N 1.196 121.693 120.400 0.162 0.000 2.316 77 K HA 0.282 4.600 4.320 -0.003 0.000 0.289 77 K C -0.782 175.839 176.600 0.035 0.000 1.070 77 K CA -0.238 56.095 56.287 0.077 0.000 0.928 77 K CB 1.213 33.745 32.500 0.053 0.000 1.039 77 K HN 0.062 nan 8.250 nan 0.000 0.480 78 I N 4.941 125.510 120.570 -0.002 0.000 2.569 78 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 78 I C -2.358 173.678 176.117 -0.136 0.000 1.088 78 I CA -2.340 58.921 61.300 -0.065 0.000 1.047 78 I CB 1.887 39.856 38.000 -0.051 0.000 1.237 78 I HN 0.413 nan 8.210 nan 0.000 0.421 79 P HA 0.093 nan 4.420 nan 0.000 0.266 79 P C -0.242 176.828 177.300 -0.384 0.000 1.193 79 P CA 0.140 63.038 63.100 -0.336 0.000 0.770 79 P CB 0.470 31.786 31.700 -0.640 0.000 0.836 80 D N 1.709 121.994 120.400 -0.192 0.000 2.312 80 D HA -0.137 4.501 4.640 -0.003 0.000 0.211 80 D C 1.497 177.758 176.300 -0.065 0.000 0.964 80 D CA 0.808 54.749 54.000 -0.099 0.000 0.877 80 D CB -0.734 40.059 40.800 -0.011 0.000 0.924 80 D HN 0.477 nan 8.370 nan 0.000 0.515 81 F N 0.486 120.420 119.950 -0.026 0.000 2.367 81 F HA 0.084 4.610 4.527 -0.003 0.000 0.298 81 F C 1.974 177.750 175.800 -0.039 0.000 1.094 81 F CA -0.058 57.922 58.000 -0.034 0.000 1.409 81 F CB -0.796 38.183 39.000 -0.034 0.000 1.064 81 F HN -0.182 nan 8.300 nan 0.000 0.528 82 V N 1.485 121.043 119.914 -0.594 0.000 2.358 82 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 82 V C 2.507 178.503 176.094 -0.165 0.000 1.047 82 V CA 1.882 63.974 62.300 -0.347 0.000 1.035 82 V CB -0.585 30.970 31.823 -0.447 0.000 0.658 82 V HN 0.415 nan 8.190 nan 0.000 0.452 83 I N 0.599 121.073 120.570 -0.162 0.000 2.202 83 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 83 I C 2.371 178.435 176.117 -0.088 0.000 1.091 83 I CA 1.918 63.158 61.300 -0.099 0.000 1.368 83 I CB -0.490 37.461 38.000 -0.080 0.000 1.058 83 I HN 0.348 nan 8.210 nan 0.000 0.410 84 N N 1.070 119.735 118.700 -0.057 0.000 2.289 84 N HA -0.128 4.610 4.740 -0.003 0.000 0.184 84 N C 1.755 177.234 175.510 -0.051 0.000 1.016 84 N CA 1.209 54.234 53.050 -0.042 0.000 0.872 84 N CB -0.032 38.464 38.487 0.014 0.000 0.973 84 N HN 0.333 nan 8.380 nan 0.000 0.433 85 A N -0.049 122.756 122.820 -0.025 0.000 1.972 85 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 85 A C 2.070 179.610 177.584 -0.072 0.000 1.169 85 A CA 1.082 53.107 52.037 -0.020 0.000 0.635 85 A CB -0.506 18.502 19.000 0.013 0.000 0.810 85 A HN 0.390 nan 8.150 nan 0.000 0.446 86 I N -1.513 118.984 120.570 -0.121 0.000 2.385 86 I HA -0.102 4.066 4.170 -0.003 0.000 0.244 86 I C 2.543 178.355 176.117 -0.508 0.000 1.089 86 I CA 0.743 61.926 61.300 -0.196 0.000 1.410 86 I CB -0.314 37.606 38.000 -0.134 0.000 1.117 86 I HN 0.139 nan 8.210 nan 0.000 0.429 87 R N 0.856 121.042 120.500 -0.524 0.000 2.189 87 R HA -0.189 4.149 4.340 -0.003 0.000 0.223 87 R C 2.212 178.267 176.300 -0.408 0.000 1.092 87 R CA 1.124 56.780 56.100 -0.740 0.000 0.989 87 R CB -0.365 29.773 30.300 -0.271 0.000 0.876 87 R HN 0.550 nan 8.270 nan 0.000 0.457 88 Q N 0.742 120.412 119.800 -0.217 0.000 2.172 88 Q HA -0.086 4.252 4.340 -0.003 0.000 0.200 88 Q C 0.059 176.040 176.000 -0.032 0.000 0.964 88 Q CA 0.652 56.407 55.803 -0.080 0.000 0.855 88 Q CB 0.150 28.860 28.738 -0.046 0.000 0.918 88 Q HN 0.044 nan 8.270 nan 0.000 0.444 89 L N 2.739 123.930 121.223 -0.054 0.000 2.483 89 L HA 0.207 4.545 4.340 -0.003 0.000 0.276 89 L C -2.050 174.930 176.870 0.183 0.000 1.213 89 L CA -1.747 53.122 54.840 0.049 0.000 0.843 89 L CB -0.006 42.079 42.059 0.043 0.000 1.107 89 L HN 0.126 nan 8.230 nan 0.000 0.487 90 P HA 0.036 nan 4.420 nan 0.000 0.264 90 P C 0.481 177.834 177.300 0.088 0.000 1.183 90 P CA 0.073 63.226 63.100 0.089 0.000 0.763 90 P CB 0.376 32.099 31.700 0.038 0.000 0.807 91 R N 2.677 123.161 120.500 -0.026 0.000 2.193 91 R HA -0.166 4.172 4.340 -0.003 0.000 0.229 91 R C 1.499 177.710 176.300 -0.149 0.000 1.110 91 R CA 1.424 57.380 56.100 -0.241 0.000 0.988 91 R CB 0.004 30.137 30.300 -0.278 0.000 0.871 91 R HN 0.610 nan 8.270 nan 0.000 0.458 92 E N -0.673 119.486 120.200 -0.068 0.000 2.489 92 E HA 0.086 4.434 4.350 -0.003 0.000 0.193 92 E C -0.211 176.373 176.600 -0.027 0.000 1.057 92 E CA -0.133 56.237 56.400 -0.050 0.000 0.866 92 E CB 0.434 30.112 29.700 -0.035 0.000 0.916 92 E HN -0.045 nan 8.360 nan 0.000 0.500 93 S N 1.430 117.126 115.700 -0.006 0.000 2.584 93 S HA -0.025 4.443 4.470 -0.003 0.000 0.270 93 S C -0.082 174.519 174.600 0.003 0.000 1.346 93 S CA -0.448 57.758 58.200 0.011 0.000 1.018 93 S CB 0.703 63.928 63.200 0.041 0.000 0.899 93 S HN 0.338 nan 8.310 nan 0.000 0.542 94 D N 0.527 120.927 120.400 -0.000 0.000 2.458 94 D HA 0.292 4.930 4.640 -0.003 0.000 0.243 94 D C 0.894 177.196 176.300 0.003 0.000 1.146 94 D CA 0.254 54.250 54.000 -0.007 0.000 0.877 94 D CB 0.600 41.394 40.800 -0.010 0.000 1.176 94 D HN 0.475 nan 8.370 nan 0.000 0.461 95 A N 3.034 125.851 122.820 -0.004 0.000 1.969 95 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 95 A C 2.090 179.680 177.584 0.010 0.000 1.169 95 A CA 0.975 53.019 52.037 0.011 0.000 0.635 95 A CB -0.371 18.630 19.000 0.001 0.000 0.810 95 A HN 0.534 nan 8.150 nan 0.000 0.445 96 V N -0.266 119.644 119.914 -0.006 0.000 2.427 96 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 96 V C 2.964 179.062 176.094 0.006 0.000 1.051 96 V CA 1.764 64.062 62.300 -0.003 0.000 1.048 96 V CB -1.135 30.673 31.823 -0.025 0.000 0.666 96 V HN 0.579 nan 8.190 nan 0.000 0.456 97 A N -0.706 122.114 122.820 0.001 0.000 1.968 97 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 97 A C 2.239 179.830 177.584 0.011 0.000 1.169 97 A CA 1.640 53.678 52.037 0.002 0.000 0.638 97 A CB -0.426 18.573 19.000 -0.002 0.000 0.812 97 A HN 0.474 nan 8.150 nan 0.000 0.446 98 M N -0.931 118.682 119.600 0.022 0.000 2.117 98 M HA -0.233 4.245 4.480 -0.003 0.000 0.262 98 M C 2.424 178.740 176.300 0.026 0.000 1.065 98 M CA 1.685 57.003 55.300 0.029 0.000 1.114 98 M CB -0.419 32.215 32.600 0.056 0.000 1.361 98 M HN 0.503 nan 8.290 nan 0.000 0.408 99 Q N -0.223 119.597 119.800 0.033 0.000 2.084 99 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 99 Q C 2.081 178.105 176.000 0.041 0.000 0.978 99 Q CA 1.664 57.494 55.803 0.045 0.000 0.844 99 Q CB -0.249 28.524 28.738 0.058 0.000 0.898 99 Q HN 0.524 nan 8.270 nan 0.000 0.426 100 M N 0.077 119.693 119.600 0.027 0.000 2.149 100 M HA -0.196 4.282 4.480 -0.003 0.000 0.261 100 M C 2.017 178.323 176.300 0.010 0.000 1.064 100 M CA 1.677 56.984 55.300 0.012 0.000 1.102 100 M CB -0.058 32.538 32.600 -0.007 0.000 1.369 100 M HN 0.260 nan 8.290 nan 0.000 0.408 101 A N -0.108 122.718 122.820 0.009 0.000 1.898 101 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 101 A C 2.242 179.833 177.584 0.011 0.000 1.181 101 A CA 1.669 53.710 52.037 0.007 0.000 0.620 101 A CB -1.026 17.975 19.000 0.002 0.000 0.819 101 A HN 0.624 nan 8.150 nan 0.000 0.442 102 A N -0.600 122.226 122.820 0.010 0.000 1.930 102 A HA 0.070 4.388 4.320 -0.003 0.000 0.217 102 A C 2.156 179.744 177.584 0.007 0.000 1.175 102 A CA 1.647 53.685 52.037 0.001 0.000 0.627 102 A CB -0.716 18.281 19.000 -0.004 0.000 0.815 102 A HN 0.371 nan 8.150 nan 0.000 0.443 103 V N -0.230 119.702 119.914 0.031 0.000 2.453 103 V HA -0.156 3.962 4.120 -0.003 0.000 0.247 103 V C 2.970 179.083 176.094 0.031 0.000 1.048 103 V CA 1.591 63.923 62.300 0.053 0.000 1.049 103 V CB -1.102 30.779 31.823 0.097 0.000 0.672 103 V HN 0.577 nan 8.190 nan 0.000 0.457 104 A N 0.267 123.099 122.820 0.020 0.000 1.972 104 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 104 A C 2.421 180.011 177.584 0.010 0.000 1.169 104 A CA 1.877 53.919 52.037 0.009 0.000 0.635 104 A CB -0.640 18.361 19.000 0.002 0.000 0.810 104 A HN 0.548 nan 8.150 nan 0.000 0.446 105 A N -0.788 122.052 122.820 0.032 0.000 1.933 105 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 105 A C 2.220 179.859 177.584 0.091 0.000 1.175 105 A CA 1.846 53.941 52.037 0.097 0.000 0.628 105 A CB -0.454 18.648 19.000 0.170 0.000 0.814 105 A HN 0.521 nan 8.150 nan 0.000 0.444 106 M N -0.766 118.814 119.600 -0.032 0.000 2.156 106 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 106 M C 2.500 178.599 176.300 -0.334 0.000 1.067 106 M CA 1.260 56.425 55.300 -0.224 0.000 1.131 106 M CB -0.303 32.061 32.600 -0.393 0.000 1.368 106 M HN 0.460 nan 8.290 nan 0.000 0.416 107 A N 0.359 123.067 122.820 -0.186 0.000 1.927 107 A HA -0.212 4.105 4.320 -0.003 0.000 0.220 107 A C 2.287 179.832 177.584 -0.066 0.000 1.185 107 A CA 2.268 54.258 52.037 -0.079 0.000 0.639 107 A CB -1.124 17.880 19.000 0.007 0.000 0.820 107 A HN 0.544 nan 8.150 nan 0.000 0.451 108 A N -0.036 122.755 122.820 -0.049 0.000 1.873 108 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 108 A C 2.526 180.080 177.584 -0.050 0.000 1.186 108 A CA 2.308 54.322 52.037 -0.039 0.000 0.616 108 A CB -0.958 18.021 19.000 -0.036 0.000 0.823 108 A HN 1.036 nan 8.150 nan 0.000 0.442 109 S N -0.142 115.534 115.700 -0.040 0.000 2.406 109 S HA -0.042 4.426 4.470 -0.003 0.000 0.228 109 S C 0.678 175.260 174.600 -0.030 0.000 1.020 109 S CA 0.697 58.884 58.200 -0.022 0.000 0.965 109 S CB -0.270 63.019 63.200 0.148 0.000 0.798 109 S HN 0.473 nan 8.310 nan 0.000 0.488 110 E N 2.977 123.124 120.200 -0.089 0.000 2.346 110 E HA 0.097 4.445 4.350 -0.003 0.000 0.317 110 E C 0.836 177.462 176.600 0.043 0.000 1.404 110 E CA 0.281 56.649 56.400 -0.053 0.000 1.534 110 E CB -0.113 29.469 29.700 -0.196 0.000 1.309 110 E HN 0.772 nan 8.360 nan 0.000 0.499 111 T N -2.268 112.304 114.554 0.031 0.000 3.072 111 T HA -0.025 4.323 4.350 -0.003 0.000 0.266 111 T C 1.377 176.114 174.700 0.062 0.000 1.127 111 T CA 0.594 62.719 62.100 0.041 0.000 1.107 111 T CB 0.099 68.975 68.868 0.013 0.000 0.910 111 T HN 0.092 nan 8.240 nan 0.000 0.513 112 K N -0.007 120.437 120.400 0.074 0.000 2.374 112 K HA 0.306 4.624 4.320 -0.003 0.000 0.196 112 K C 0.014 176.653 176.600 0.065 0.000 1.023 112 K CA -0.532 55.788 56.287 0.055 0.000 1.103 112 K CB 0.099 32.622 32.500 0.038 0.000 0.848 112 K HN 0.445 nan 8.250 nan 0.000 0.528 113 F N 3.321 123.259 119.950 -0.020 0.000 2.529 113 F HA 0.005 4.530 4.527 -0.004 0.000 0.365 113 F C -0.013 175.708 175.800 -0.132 0.000 1.102 113 F CA 0.203 58.164 58.000 -0.066 0.000 1.271 113 F CB 0.404 39.384 39.000 -0.033 0.000 1.120 113 F HN -0.113 nan 8.300 nan 0.000 0.579 114 K N 4.355 124.086 120.400 -1.115 0.000 2.532 114 K HA 0.345 4.663 4.320 -0.003 0.000 0.265 114 K C -2.084 173.823 176.600 -1.155 0.000 0.948 114 K CA -0.954 54.780 56.287 -0.921 0.000 0.842 114 K CB 0.884 33.189 32.500 -0.324 0.000 1.392 114 K HN 0.602 nan 8.250 nan 0.000 0.436 115 W N 2.034 123.037 121.300 -0.494 0.000 2.446 115 W HA 0.233 4.890 4.660 -0.004 0.000 0.316 115 W C 0.143 176.555 176.519 -0.179 0.000 1.376 115 W CA 0.335 57.525 57.345 -0.258 0.000 1.300 115 W CB 0.500 29.936 29.460 -0.041 0.000 1.351 115 W HN 0.567 nan 8.180 nan 0.000 0.530 116 N N 2.746 121.481 118.700 0.059 0.000 2.503 116 N HA 0.044 4.782 4.740 -0.003 0.000 0.287 116 N C 0.677 176.221 175.510 0.055 0.000 1.096 116 N CA -0.816 52.251 53.050 0.028 0.000 0.936 116 N CB 1.303 39.760 38.487 -0.051 0.000 1.570 116 N HN 0.481 nan 8.380 nan 0.000 0.504 117 K N 1.269 121.705 120.400 0.060 0.000 2.286 117 K HA -0.126 4.192 4.320 -0.003 0.000 0.203 117 K C -0.118 176.506 176.600 0.040 0.000 1.045 117 K CA 1.290 57.609 56.287 0.053 0.000 0.935 117 K CB 0.190 32.717 32.500 0.045 0.000 0.737 117 K HN 0.396 nan 8.250 nan 0.000 0.460 118 D N 0.953 121.372 120.400 0.032 0.000 2.213 118 D HA -0.057 4.580 4.640 -0.003 0.000 0.205 118 D C 1.704 178.023 176.300 0.032 0.000 0.961 118 D CA 1.821 55.841 54.000 0.033 0.000 0.853 118 D CB 0.378 41.193 40.800 0.025 0.000 0.967 118 D HN 0.567 nan 8.370 nan 0.000 0.496 119 T N -2.461 112.102 114.554 0.015 0.000 2.971 119 T HA 0.030 4.378 4.350 -0.003 0.000 0.252 119 T C 1.295 176.011 174.700 0.027 0.000 1.022 119 T CA -0.136 61.970 62.100 0.011 0.000 0.980 119 T CB 0.342 69.192 68.868 -0.030 0.000 1.044 119 T HN -0.254 nan 8.240 nan 0.000 0.501 120 D N 2.208 122.633 120.400 0.042 0.000 2.149 120 D HA -0.042 4.596 4.640 -0.003 0.000 0.198 120 D C 2.248 178.590 176.300 0.070 0.000 0.990 120 D CA 1.046 55.106 54.000 0.101 0.000 0.839 120 D CB -0.136 40.780 40.800 0.193 0.000 0.948 120 D HN 0.396 nan 8.370 nan 0.000 0.460 121 R N 0.282 120.784 120.500 0.002 0.000 2.115 121 R HA -0.037 4.301 4.340 -0.003 0.000 0.226 121 R C 1.639 177.961 176.300 0.036 0.000 1.100 121 R CA 0.890 56.947 56.100 -0.072 0.000 0.980 121 R CB 0.107 30.226 30.300 -0.301 0.000 0.875 121 R HN 0.148 nan 8.270 nan 0.000 0.445 122 D N -0.169 120.271 120.400 0.067 0.000 2.183 122 D HA -0.084 4.554 4.640 -0.003 0.000 0.203 122 D C 1.836 178.173 176.300 0.062 0.000 0.969 122 D CA 0.913 54.959 54.000 0.076 0.000 0.842 122 D CB 0.151 40.996 40.800 0.075 0.000 0.957 122 D HN 0.018 nan 8.370 nan 0.000 0.484 123 V N 1.633 121.593 119.914 0.077 0.000 2.307 123 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 123 V C 2.580 178.710 176.094 0.061 0.000 1.045 123 V CA 1.836 64.194 62.300 0.097 0.000 1.024 123 V CB -0.658 31.250 31.823 0.142 0.000 0.651 123 V HN 0.153 nan 8.190 nan 0.000 0.449 124 A N -0.062 122.789 122.820 0.052 0.000 1.873 124 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 124 A C 2.441 180.054 177.584 0.049 0.000 1.186 124 A CA 2.007 54.070 52.037 0.044 0.000 0.616 124 A CB -0.875 18.157 19.000 0.052 0.000 0.823 124 A HN 0.557 nan 8.150 nan 0.000 0.442 125 A N -0.249 122.602 122.820 0.051 0.000 1.883 125 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 125 A C 2.053 179.577 177.584 -0.100 0.000 1.186 125 A CA 2.034 54.047 52.037 -0.041 0.000 0.624 125 A CB -0.621 18.304 19.000 -0.126 0.000 0.822 125 A HN 0.687 nan 8.150 nan 0.000 0.444 126 E N -1.334 118.843 120.200 -0.040 0.000 2.106 126 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 126 E C 1.919 178.550 176.600 0.052 0.000 0.984 126 E CA 1.476 57.868 56.400 -0.014 0.000 0.806 126 E CB -0.173 29.541 29.700 0.024 0.000 0.750 126 E HN 0.503 nan 8.360 nan 0.000 0.458 127 M N 0.657 120.311 119.600 0.089 0.000 2.213 127 M HA -0.072 4.406 4.480 -0.003 0.000 0.263 127 M C 1.706 178.082 176.300 0.127 0.000 1.062 127 M CA 1.364 56.747 55.300 0.138 0.000 1.105 127 M CB -0.146 32.528 32.600 0.124 0.000 1.385 127 M HN 0.201 nan 8.290 nan 0.000 0.417 128 I N -0.443 120.179 120.570 0.088 0.000 2.286 128 I HA -0.203 3.965 4.170 -0.003 0.000 0.248 128 I C 2.340 178.597 176.117 0.234 0.000 1.115 128 I CA 1.381 62.740 61.300 0.098 0.000 1.392 128 I CB -1.118 36.881 38.000 -0.001 0.000 1.065 128 I HN 0.489 nan 8.210 nan 0.000 0.418 129 G N 0.445 109.359 108.800 0.190 0.000 2.408 129 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 129 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 129 G C 1.813 176.913 174.900 0.334 0.000 1.150 129 G CA 0.297 45.575 45.100 0.298 0.000 0.776 129 G HN 0.293 nan 8.290 nan 0.000 0.542 130 R N -1.077 119.547 120.500 0.207 0.000 2.115 130 R HA 0.082 4.419 4.340 -0.003 0.000 0.230 130 R C 2.407 178.806 176.300 0.164 0.000 1.111 130 R CA 1.169 57.371 56.100 0.170 0.000 0.976 130 R CB -0.276 30.105 30.300 0.134 0.000 0.870 130 R HN 0.328 nan 8.270 nan 0.000 0.445 131 M N 0.315 120.022 119.600 0.179 0.000 2.175 131 M HA -0.119 4.359 4.480 -0.003 0.000 0.264 131 M C 2.249 178.622 176.300 0.122 0.000 1.063 131 M CA 1.536 56.922 55.300 0.143 0.000 1.119 131 M CB -0.263 32.417 32.600 0.133 0.000 1.377 131 M HN -0.015 nan 8.290 nan 0.000 0.415 132 S N -0.313 115.486 115.700 0.164 0.000 2.356 132 S HA -0.108 4.360 4.470 -0.003 0.000 0.223 132 S C 2.060 176.754 174.600 0.158 0.000 1.032 132 S CA 1.529 59.794 58.200 0.108 0.000 1.005 132 S CB -0.570 62.639 63.200 0.014 0.000 0.867 132 S HN 0.610 nan 8.310 nan 0.000 0.449 133 A N 1.517 124.417 122.820 0.133 0.000 1.883 133 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 133 A C 2.154 179.783 177.584 0.074 0.000 1.186 133 A CA 1.751 53.836 52.037 0.081 0.000 0.624 133 A CB -0.952 18.105 19.000 0.096 0.000 0.822 133 A HN 0.629 nan 8.150 nan 0.000 0.444 134 I N -0.401 120.217 120.570 0.080 0.000 2.163 134 I HA -0.262 3.906 4.170 -0.003 0.000 0.243 134 I C 2.635 178.808 176.117 0.093 0.000 1.085 134 I CA 1.923 63.261 61.300 0.065 0.000 1.347 134 I CB -0.664 37.373 38.000 0.062 0.000 1.044 134 I HN 0.295 nan 8.210 nan 0.000 0.408 135 T N 0.250 114.882 114.554 0.130 0.000 2.746 135 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 135 T C 2.021 176.873 174.700 0.253 0.000 1.039 135 T CA 1.198 63.408 62.100 0.183 0.000 1.142 135 T CB -0.386 68.571 68.868 0.149 0.000 0.866 135 T HN 0.098 nan 8.240 nan 0.000 0.444 136 V N 2.678 122.736 119.914 0.239 0.000 2.287 136 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 136 V C 2.437 178.587 176.094 0.093 0.000 1.053 136 V CA 1.643 63.980 62.300 0.061 0.000 1.027 136 V CB -0.517 31.280 31.823 -0.044 0.000 0.646 136 V HN 0.526 nan 8.190 nan 0.000 0.447 137 N N -0.317 118.430 118.700 0.078 0.000 2.331 137 N HA -0.072 4.666 4.740 -0.003 0.000 0.180 137 N C 1.751 177.318 175.510 0.095 0.000 1.019 137 N CA 1.102 54.189 53.050 0.062 0.000 0.881 137 N CB 0.044 38.544 38.487 0.021 0.000 0.972 137 N HN 0.354 nan 8.380 nan 0.000 0.435 138 V N 0.993 120.974 119.914 0.113 0.000 2.261 138 V HA -0.251 3.866 4.120 -0.003 0.000 0.246 138 V C 2.080 178.265 176.094 0.152 0.000 1.047 138 V CA 1.480 63.858 62.300 0.130 0.000 1.015 138 V CB -0.735 31.151 31.823 0.106 0.000 0.642 138 V HN 0.278 nan 8.190 nan 0.000 0.446 139 Y N 1.159 121.486 120.300 0.045 0.000 2.097 139 Y HA -0.293 4.255 4.550 -0.004 0.000 0.282 139 Y C 2.798 178.710 175.900 0.020 0.000 1.152 139 Y CA 2.056 60.176 58.100 0.034 0.000 1.136 139 Y CB -0.181 38.300 38.460 0.034 0.000 0.975 139 Y HN 0.058 nan 8.280 nan 0.000 0.498 140 R N -1.193 119.299 120.500 -0.013 0.000 2.081 140 R HA -0.229 4.109 4.340 -0.003 0.000 0.235 140 R C 2.207 178.459 176.300 -0.080 0.000 1.131 140 R CA 1.623 57.665 56.100 -0.096 0.000 0.960 140 R CB -0.683 29.630 30.300 0.022 0.000 0.856 140 R HN 0.495 nan 8.270 nan 0.000 0.436 141 H N 0.839 119.856 119.070 -0.088 0.000 2.353 141 H HA -0.053 4.501 4.556 -0.003 0.000 0.300 141 H C 1.795 177.064 175.328 -0.098 0.000 1.090 141 H CA 1.772 57.777 56.048 -0.072 0.000 1.327 141 H CB -0.149 29.590 29.762 -0.038 0.000 1.383 141 H HN 0.103 nan 8.280 nan 0.000 0.508 142 I N -0.279 120.139 120.570 -0.254 0.000 2.315 142 I HA -0.211 3.956 4.170 -0.003 0.000 0.248 142 I C 1.479 177.416 176.117 -0.300 0.000 1.117 142 I CA 0.917 62.037 61.300 -0.300 0.000 1.404 142 I CB -0.114 37.779 38.000 -0.178 0.000 1.071 142 I HN 0.303 nan 8.210 nan 0.000 0.419 143 M N 0.024 119.409 119.600 -0.358 0.000 2.563 143 M HA 0.061 4.539 4.480 -0.003 0.000 0.231 143 M C 0.512 176.694 176.300 -0.196 0.000 1.136 143 M CA 0.265 55.380 55.300 -0.309 0.000 1.026 143 M CB -1.394 30.926 32.600 -0.467 0.000 1.597 143 M HN 0.249 nan 8.290 nan 0.000 0.495 144 N N 1.571 120.160 118.700 -0.185 0.000 2.740 144 N HA -0.167 4.571 4.740 -0.003 0.000 0.248 144 N C -0.962 174.505 175.510 -0.071 0.000 1.062 144 N CA 0.596 53.576 53.050 -0.116 0.000 0.704 144 N CB -0.785 37.643 38.487 -0.098 0.000 0.968 144 N HN 0.413 nan 8.380 nan 0.000 0.547 145 M N 0.367 119.925 119.600 -0.069 0.000 2.654 145 M HA 0.544 5.022 4.480 -0.003 0.000 0.310 145 M C -1.698 174.597 176.300 -0.008 0.000 1.211 145 M CA -1.677 53.602 55.300 -0.036 0.000 0.947 145 M CB 1.059 33.635 32.600 -0.040 0.000 1.647 145 M HN -0.044 nan 8.290 nan 0.000 0.481 146 P HA 0.173 nan 4.420 nan 0.000 0.271 146 P C -1.067 176.239 177.300 0.009 0.000 1.244 146 P CA -0.347 62.758 63.100 0.007 0.000 0.793 146 P CB 0.212 31.914 31.700 0.004 0.000 0.984 147 A N 0.684 123.510 122.820 0.009 0.000 2.406 147 A HA 0.376 4.693 4.320 -0.003 0.000 0.243 147 A C 0.247 177.829 177.584 -0.004 0.000 1.082 147 A CA 0.340 52.380 52.037 0.004 0.000 0.786 147 A CB -0.368 18.630 19.000 -0.004 0.000 1.029 147 A HN 0.637 nan 8.150 nan 0.000 0.495 148 E N -0.450 119.744 120.200 -0.010 0.000 2.375 148 E HA 0.578 4.926 4.350 -0.003 0.000 0.280 148 E C -2.049 174.531 176.600 -0.033 0.000 0.972 148 E CA -0.472 55.914 56.400 -0.023 0.000 0.782 148 E CB 1.080 30.762 29.700 -0.031 0.000 1.229 148 E HN 0.446 nan 8.360 nan 0.000 0.439 149 L N 4.016 125.215 121.223 -0.039 0.000 2.334 149 L HA 0.630 4.968 4.340 -0.003 0.000 0.276 149 L C -2.156 174.650 176.870 -0.107 0.000 1.014 149 L CA -1.831 52.980 54.840 -0.048 0.000 0.815 149 L CB 1.443 43.496 42.059 -0.010 0.000 1.268 149 L HN 0.488 nan 8.230 nan 0.000 0.428 150 P HA 0.186 nan 4.420 nan 0.000 0.276 150 P C -1.199 175.894 177.300 -0.345 0.000 1.230 150 P CA -0.359 62.501 63.100 -0.400 0.000 0.776 150 P CB 0.681 31.918 31.700 -0.771 0.000 0.888 151 K N 3.569 123.846 120.400 -0.204 0.000 2.166 151 K HA 0.520 4.838 4.320 -0.003 0.000 0.245 151 K C -2.425 174.223 176.600 0.079 0.000 0.967 151 K CA -2.246 54.037 56.287 -0.007 0.000 0.863 151 K CB 0.339 32.844 32.500 0.008 0.000 1.107 151 K HN 0.273 nan 8.250 nan 0.000 0.436 152 P HA -0.023 nan 4.420 nan 0.000 0.268 152 P C -0.648 176.740 177.300 0.147 0.000 1.205 152 P CA 0.097 63.354 63.100 0.261 0.000 0.771 152 P CB 0.862 32.676 31.700 0.190 0.000 0.858 153 S N 0.308 116.100 115.700 0.153 0.000 2.973 153 S HA 0.309 4.777 4.470 -0.003 0.000 0.317 153 S C 0.562 175.229 174.600 0.112 0.000 1.196 153 S CA -0.390 57.873 58.200 0.104 0.000 0.894 153 S CB 0.434 63.680 63.200 0.077 0.000 1.292 153 S HN 0.237 nan 8.310 nan 0.000 0.614 154 D N 1.158 121.614 120.400 0.092 0.000 2.312 154 D HA 0.202 4.840 4.640 -0.003 0.000 0.211 154 D C 0.503 176.871 176.300 0.113 0.000 0.964 154 D CA 1.250 55.303 54.000 0.089 0.000 0.877 154 D CB 0.114 40.954 40.800 0.067 0.000 0.924 154 D HN 0.683 nan 8.370 nan 0.000 0.515 155 S N -2.470 113.315 115.700 0.142 0.000 2.570 155 S HA 0.164 4.632 4.470 -0.003 0.000 0.270 155 S C 0.325 175.078 174.600 0.255 0.000 1.149 155 S CA -0.895 57.419 58.200 0.190 0.000 0.837 155 S CB 0.446 63.744 63.200 0.163 0.000 1.124 155 S HN 0.052 nan 8.310 nan 0.000 0.465 156 Y N 1.984 122.394 120.300 0.184 0.000 2.165 156 Y HA -0.024 4.524 4.550 -0.004 0.000 0.286 156 Y C 2.494 178.522 175.900 0.212 0.000 1.155 156 Y CA 2.480 60.718 58.100 0.230 0.000 1.164 156 Y CB -0.705 37.880 38.460 0.208 0.000 0.978 156 Y HN 0.924 nan 8.280 nan 0.000 0.513 157 A N 0.057 123.041 122.820 0.273 0.000 1.877 157 A HA -0.250 4.068 4.320 -0.003 0.000 0.216 157 A C 2.231 179.925 177.584 0.184 0.000 1.186 157 A CA 1.949 54.117 52.037 0.218 0.000 0.620 157 A CB -0.885 18.252 19.000 0.229 0.000 0.822 157 A HN 0.650 nan 8.150 nan 0.000 0.443 158 E N -0.269 120.016 120.200 0.142 0.000 2.047 158 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 158 E C 2.175 178.801 176.600 0.043 0.000 0.987 158 E CA 1.164 57.623 56.400 0.098 0.000 0.799 158 E CB -0.110 29.642 29.700 0.086 0.000 0.752 158 E HN 0.517 nan 8.360 nan 0.000 0.449 159 S N 0.291 116.006 115.700 0.024 0.000 2.392 159 S HA -0.196 4.271 4.470 -0.003 0.000 0.232 159 S C 1.473 175.973 174.600 -0.166 0.000 1.041 159 S CA 1.449 59.598 58.200 -0.085 0.000 1.026 159 S CB -0.447 62.699 63.200 -0.089 0.000 0.845 159 S HN 0.395 nan 8.310 nan 0.000 0.465 160 F N 1.945 121.730 119.950 -0.275 0.000 2.098 160 F HA 0.032 4.557 4.527 -0.003 0.000 0.294 160 F C 1.853 177.571 175.800 -0.137 0.000 1.107 160 F CA 1.173 59.016 58.000 -0.263 0.000 1.234 160 F CB -0.562 38.268 39.000 -0.283 0.000 1.002 160 F HN 0.072 nan 8.300 nan 0.000 0.472 161 L N 0.400 121.532 121.223 -0.151 0.000 2.042 161 L HA -0.282 4.056 4.340 -0.003 0.000 0.210 161 L C 2.217 178.999 176.870 -0.147 0.000 1.076 161 L CA 1.402 56.148 54.840 -0.157 0.000 0.749 161 L CB -0.915 41.230 42.059 0.144 0.000 0.893 161 L HN 0.213 nan 8.230 nan 0.000 0.432 162 N N 0.277 118.919 118.700 -0.096 0.000 2.084 162 N HA -0.155 4.583 4.740 -0.003 0.000 0.190 162 N C 1.845 177.285 175.510 -0.116 0.000 1.030 162 N CA 1.639 54.650 53.050 -0.065 0.000 0.849 162 N CB -0.370 38.090 38.487 -0.045 0.000 1.012 162 N HN 0.319 nan 8.380 nan 0.000 0.423 163 A N 0.562 123.260 122.820 -0.203 0.000 1.929 163 A HA 0.158 4.476 4.320 -0.003 0.000 0.216 163 A C 2.300 179.744 177.584 -0.234 0.000 1.176 163 A CA 1.660 53.577 52.037 -0.199 0.000 0.628 163 A CB -0.725 18.140 19.000 -0.224 0.000 0.816 163 A HN 0.308 nan 8.150 nan 0.000 0.444 164 A N -0.956 121.593 122.820 -0.452 0.000 1.855 164 A HA 0.066 4.384 4.320 -0.003 0.000 0.215 164 A C 1.831 179.197 177.584 -0.364 0.000 1.191 164 A CA 1.541 53.246 52.037 -0.553 0.000 0.613 164 A CB -0.662 17.643 19.000 -1.158 0.000 0.829 164 A HN 0.446 nan 8.150 nan 0.000 0.442 165 F N -1.016 118.812 119.950 -0.203 0.000 2.569 165 F HA 0.305 4.830 4.527 -0.003 0.000 0.295 165 F C 2.121 177.891 175.800 -0.050 0.000 1.115 165 F CA 0.581 58.513 58.000 -0.114 0.000 1.450 165 F CB -0.241 38.631 39.000 -0.214 0.000 1.107 165 F HN 0.417 nan 8.300 nan 0.000 0.563 166 G N 0.463 109.312 108.800 0.081 0.000 2.199 166 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.254 166 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.254 166 G C 0.437 175.358 174.900 0.035 0.000 0.982 166 G CA 0.375 45.501 45.100 0.042 0.000 0.632 166 G HN 0.560 nan 8.290 nan 0.000 0.529 167 R N -0.481 120.050 120.500 0.051 0.000 2.939 167 R HA 0.829 5.167 4.340 -0.003 0.000 0.254 167 R C -0.122 176.187 176.300 0.015 0.000 1.123 167 R CA -1.037 55.074 56.100 0.019 0.000 1.020 167 R CB 0.972 31.271 30.300 -0.003 0.000 1.206 167 R HN 0.104 nan 8.270 nan 0.000 0.491 168 K N 0.736 121.136 120.400 0.000 0.000 2.312 168 K HA 0.412 4.730 4.320 -0.003 0.000 0.287 168 K C -0.640 175.958 176.600 -0.003 0.000 1.062 168 K CA -0.292 55.996 56.287 0.002 0.000 0.934 168 K CB 0.954 33.454 32.500 -0.000 0.000 1.027 168 K HN 0.707 nan 8.250 nan 0.000 0.478 169 A N 3.079 125.907 122.820 0.013 0.000 2.371 169 A HA 0.181 4.499 4.320 -0.003 0.000 0.257 169 A C 0.282 177.870 177.584 0.007 0.000 1.089 169 A CA -0.378 51.667 52.037 0.012 0.000 0.794 169 A CB 0.257 19.293 19.000 0.060 0.000 1.029 169 A HN 0.850 nan 8.150 nan 0.000 0.488 170 T N -0.735 113.814 114.554 -0.008 0.000 2.868 170 T HA 0.280 4.628 4.350 -0.003 0.000 0.292 170 T C 0.919 175.629 174.700 0.016 0.000 1.028 170 T CA 0.160 62.258 62.100 -0.004 0.000 1.059 170 T CB 0.785 69.641 68.868 -0.020 0.000 0.991 170 T HN 0.753 nan 8.240 nan 0.000 0.531 171 K N 0.521 120.930 120.400 0.015 0.000 2.283 171 K HA -0.091 4.226 4.320 -0.003 0.000 0.202 171 K C 1.993 178.608 176.600 0.025 0.000 1.048 171 K CA 1.429 57.730 56.287 0.025 0.000 0.948 171 K CB -0.137 32.373 32.500 0.018 0.000 0.742 171 K HN 0.786 nan 8.250 nan 0.000 0.458 172 E N 1.293 121.501 120.200 0.013 0.000 2.047 172 E HA -0.221 4.127 4.350 -0.003 0.000 0.191 172 E C 1.593 178.212 176.600 0.031 0.000 0.987 172 E CA 1.404 57.810 56.400 0.010 0.000 0.799 172 E CB 0.047 29.743 29.700 -0.007 0.000 0.752 172 E HN 0.551 nan 8.360 nan 0.000 0.449 173 E N 0.335 120.557 120.200 0.037 0.000 2.047 173 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 173 E C 2.231 178.902 176.600 0.119 0.000 0.987 173 E CA 1.163 57.608 56.400 0.074 0.000 0.799 173 E CB -0.082 29.649 29.700 0.051 0.000 0.752 173 E HN 0.327 nan 8.360 nan 0.000 0.449 174 I N 1.402 122.032 120.570 0.101 0.000 2.127 174 I HA -0.302 3.866 4.170 -0.003 0.000 0.241 174 I C 2.344 178.530 176.117 0.116 0.000 1.075 174 I CA 1.552 62.924 61.300 0.120 0.000 1.334 174 I CB -0.226 37.829 38.000 0.093 0.000 1.040 174 I HN 0.091 nan 8.210 nan 0.000 0.405 175 D N 0.719 121.168 120.400 0.080 0.000 2.117 175 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 175 D C 2.133 178.473 176.300 0.067 0.000 0.987 175 D CA 1.533 55.570 54.000 0.062 0.000 0.829 175 D CB 0.031 40.850 40.800 0.033 0.000 0.961 175 D HN 0.318 nan 8.370 nan 0.000 0.460 176 A N -0.082 122.784 122.820 0.077 0.000 1.902 176 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 176 A C 2.155 179.825 177.584 0.144 0.000 1.181 176 A CA 1.910 53.998 52.037 0.085 0.000 0.623 176 A CB -0.715 18.337 19.000 0.088 0.000 0.818 176 A HN 0.360 nan 8.150 nan 0.000 0.443 177 M N 0.441 120.165 119.600 0.206 0.000 2.175 177 M HA -0.086 4.392 4.480 -0.003 0.000 0.264 177 M C 1.603 178.034 176.300 0.220 0.000 1.063 177 M CA 1.979 57.448 55.300 0.282 0.000 1.119 177 M CB -0.990 31.818 32.600 0.346 0.000 1.377 177 M HN 0.511 nan 8.290 nan 0.000 0.415 178 N N -1.163 117.638 118.700 0.168 0.000 2.120 178 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 178 N C 1.288 176.851 175.510 0.089 0.000 1.024 178 N CA 2.158 55.291 53.050 0.139 0.000 0.852 178 N CB -0.206 38.349 38.487 0.113 0.000 1.003 178 N HN 0.446 nan 8.380 nan 0.000 0.424 179 T N -0.310 114.270 114.554 0.044 0.000 2.777 179 T HA -0.025 4.323 4.350 -0.003 0.000 0.266 179 T C 1.887 176.538 174.700 -0.081 0.000 1.040 179 T CA 1.217 63.289 62.100 -0.046 0.000 1.141 179 T CB -0.651 68.156 68.868 -0.102 0.000 0.868 179 T HN 0.412 nan 8.240 nan 0.000 0.444 180 A N 1.300 124.141 122.820 0.036 0.000 1.940 180 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 180 A C 2.298 180.004 177.584 0.204 0.000 1.176 180 A CA 1.317 53.461 52.037 0.178 0.000 0.631 180 A CB -0.899 18.335 19.000 0.389 0.000 0.814 180 A HN 0.481 nan 8.150 nan 0.000 0.446 181 L N -0.940 120.387 121.223 0.174 0.000 2.056 181 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 181 L C 2.461 179.386 176.870 0.093 0.000 1.078 181 L CA 1.122 56.050 54.840 0.147 0.000 0.749 181 L CB -0.434 41.722 42.059 0.160 0.000 0.901 181 L HN 0.373 nan 8.230 nan 0.000 0.433 182 I N -0.443 120.172 120.570 0.074 0.000 2.202 182 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 182 I C 2.382 178.585 176.117 0.144 0.000 1.091 182 I CA 1.273 62.636 61.300 0.106 0.000 1.368 182 I CB -0.220 37.833 38.000 0.088 0.000 1.058 182 I HN 0.169 nan 8.210 nan 0.000 0.410 183 L N -0.692 120.509 121.223 -0.037 0.000 2.083 183 L HA -0.237 4.101 4.340 -0.003 0.000 0.209 183 L C 2.003 178.856 176.870 -0.029 0.000 1.083 183 L CA 1.664 56.406 54.840 -0.164 0.000 0.752 183 L CB -0.496 41.165 42.059 -0.663 0.000 0.899 183 L HN 0.297 nan 8.230 nan 0.000 0.433 184 Y N -0.917 119.388 120.300 0.008 0.000 2.466 184 Y HA -0.052 4.496 4.550 -0.003 0.000 0.272 184 Y C 2.412 178.254 175.900 -0.097 0.000 1.169 184 Y CA -0.315 57.715 58.100 -0.117 0.000 1.285 184 Y CB 0.050 38.346 38.460 -0.274 0.000 1.078 184 Y HN 0.134 nan 8.280 nan 0.000 0.523 185 T N -0.297 114.282 114.554 0.041 0.000 2.635 185 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 185 T C 0.338 174.776 174.700 -0.435 0.000 1.040 185 T CA 1.846 63.772 62.100 -0.290 0.000 1.156 185 T CB -0.189 68.374 68.868 -0.509 0.000 0.863 185 T HN 0.278 nan 8.240 nan 0.000 0.430 186 D N -2.026 118.244 120.400 -0.218 0.000 2.623 186 D HA 0.281 4.919 4.640 -0.003 0.000 0.241 186 D C -1.168 175.403 176.300 0.451 0.000 1.241 186 D CA -0.668 53.313 54.000 -0.032 0.000 0.788 186 D CB 1.096 41.726 40.800 -0.283 0.000 1.413 186 D HN 0.156 nan 8.370 nan 0.000 0.429 187 H N 2.404 121.651 119.070 0.296 0.000 3.186 187 H HA 0.173 4.727 4.556 -0.003 0.000 0.219 187 H C 0.203 175.681 175.328 0.250 0.000 1.393 187 H CA 0.192 56.444 56.048 0.339 0.000 1.183 187 H CB 0.310 30.299 29.762 0.378 0.000 2.346 187 H HN 0.717 nan 8.280 nan 0.000 0.535 188 E N -0.386 119.950 120.200 0.227 0.000 2.952 188 E HA -0.263 4.085 4.350 -0.003 0.000 0.355 188 E C -0.589 175.914 176.600 -0.162 0.000 1.430 188 E CA 1.864 58.334 56.400 0.115 0.000 1.310 188 E CB -1.090 28.634 29.700 0.039 0.000 1.735 188 E HN 0.192 nan 8.360 nan 0.000 0.535 189 V N -0.328 119.537 119.914 -0.083 0.000 2.446 189 V HA 0.525 4.643 4.120 -0.003 0.000 0.257 189 V C -2.004 174.075 176.094 -0.024 0.000 1.036 189 V CA -0.735 61.499 62.300 -0.109 0.000 1.196 189 V CB 0.415 32.180 31.823 -0.097 0.000 1.446 189 V HN 0.278 nan 8.190 nan 0.000 0.558 190 P HA 0.289 nan 4.420 nan 0.000 0.282 190 P C 1.290 178.538 177.300 -0.087 0.000 1.286 190 P CA 0.563 63.669 63.100 0.010 0.000 0.777 190 P CB 1.118 32.928 31.700 0.183 0.000 1.184 191 A N 0.537 123.172 122.820 -0.307 0.000 1.883 191 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 191 A C 2.399 179.942 177.584 -0.068 0.000 1.186 191 A CA 2.868 54.763 52.037 -0.238 0.000 0.624 191 A CB -1.922 16.869 19.000 -0.348 0.000 0.822 191 A HN 0.693 nan 8.150 nan 0.000 0.444 192 S N -0.637 115.139 115.700 0.126 0.000 2.353 192 S HA -0.192 4.276 4.470 -0.003 0.000 0.222 192 S C 1.883 176.491 174.600 0.013 0.000 1.035 192 S CA 2.103 60.417 58.200 0.190 0.000 1.025 192 S CB -1.494 62.039 63.200 0.556 0.000 0.902 192 S HN 0.518 nan 8.310 nan 0.000 0.440 193 T N 1.975 116.657 114.554 0.214 0.000 2.788 193 T HA -0.070 4.278 4.350 -0.003 0.000 0.268 193 T C 2.006 176.732 174.700 0.045 0.000 1.044 193 T CA 1.858 64.053 62.100 0.158 0.000 1.139 193 T CB -1.046 67.900 68.868 0.130 0.000 0.867 193 T HN 0.597 nan 8.240 nan 0.000 0.454 194 T N 2.079 116.618 114.554 -0.026 0.000 2.708 194 T HA -0.002 4.346 4.350 -0.003 0.000 0.266 194 T C 2.477 177.111 174.700 -0.110 0.000 1.037 194 T CA 1.114 63.165 62.100 -0.081 0.000 1.146 194 T CB -0.619 68.198 68.868 -0.086 0.000 0.865 194 T HN 0.445 nan 8.240 nan 0.000 0.435 195 A N 1.506 124.260 122.820 -0.111 0.000 1.892 195 A HA 0.026 4.344 4.320 -0.003 0.000 0.218 195 A C 2.631 180.098 177.584 -0.196 0.000 1.188 195 A CA 2.009 53.960 52.037 -0.144 0.000 0.631 195 A CB -1.407 17.508 19.000 -0.142 0.000 0.822 195 A HN 0.525 nan 8.150 nan 0.000 0.447 196 G N -0.616 108.066 108.800 -0.195 0.000 2.408 196 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.217 196 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.217 196 G C 1.553 176.139 174.900 -0.523 0.000 1.150 196 G CA 0.918 45.827 45.100 -0.317 0.000 0.776 196 G HN 0.428 nan 8.290 nan 0.000 0.542 197 L N 0.260 121.360 121.223 -0.206 0.000 2.056 197 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 197 L C 2.999 179.628 176.870 -0.402 0.000 1.078 197 L CA 0.454 55.100 54.840 -0.324 0.000 0.749 197 L CB -0.431 41.448 42.059 -0.301 0.000 0.901 197 L HN 0.076 nan 8.230 nan 0.000 0.433 198 V N 0.075 119.814 119.914 -0.291 0.000 2.332 198 V HA -0.346 3.772 4.120 -0.003 0.000 0.248 198 V C 2.753 178.724 176.094 -0.204 0.000 1.055 198 V CA 1.897 64.064 62.300 -0.222 0.000 1.038 198 V CB -1.020 30.708 31.823 -0.159 0.000 0.651 198 V HN 0.507 nan 8.190 nan 0.000 0.450 199 A N 0.650 123.327 122.820 -0.238 0.000 1.865 199 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 199 A C 2.337 179.811 177.584 -0.183 0.000 1.191 199 A CA 2.478 54.392 52.037 -0.205 0.000 0.623 199 A CB -0.849 18.003 19.000 -0.247 0.000 0.826 199 A HN 0.720 nan 8.150 nan 0.000 0.444 200 V N -1.115 118.625 119.914 -0.290 0.000 2.970 200 V HA -0.086 4.032 4.120 -0.003 0.000 0.260 200 V C 2.221 178.230 176.094 -0.142 0.000 1.100 200 V CA 1.961 64.143 62.300 -0.196 0.000 1.122 200 V CB -1.160 30.455 31.823 -0.345 0.000 0.721 200 V HN 0.704 nan 8.190 nan 0.000 0.483 201 S N 1.839 117.458 115.700 -0.135 0.000 2.474 201 S HA -0.167 4.300 4.470 -0.003 0.000 0.235 201 S C 1.840 176.443 174.600 0.006 0.000 0.997 201 S CA 1.431 59.633 58.200 0.003 0.000 0.949 201 S CB -1.121 62.071 63.200 -0.014 0.000 0.766 201 S HN 0.899 nan 8.310 nan 0.000 0.517 202 T N -0.487 114.059 114.554 -0.014 0.000 3.129 202 T HA 0.352 4.700 4.350 -0.003 0.000 0.251 202 T C 0.858 175.590 174.700 0.053 0.000 1.117 202 T CA 0.187 62.295 62.100 0.013 0.000 1.034 202 T CB -0.866 68.004 68.868 0.004 0.000 0.968 202 T HN 0.507 nan 8.240 nan 0.000 0.526 203 L N 0.404 121.667 121.223 0.066 0.000 4.089 203 L HA -0.186 4.152 4.340 -0.003 0.000 0.408 203 L C 0.831 177.916 176.870 0.358 0.000 1.184 203 L CA 0.046 54.997 54.840 0.185 0.000 0.947 203 L CB -2.751 39.403 42.059 0.158 0.000 2.066 203 L HN 0.477 nan 8.230 nan 0.000 0.851 204 S N 0.568 116.424 115.700 0.260 0.000 2.606 204 S HA 0.211 4.679 4.470 -0.003 0.000 0.257 204 S C 0.410 175.254 174.600 0.406 0.000 1.327 204 S CA -0.026 58.315 58.200 0.234 0.000 0.984 204 S CB 0.666 63.913 63.200 0.079 0.000 0.941 204 S HN 0.451 nan 8.310 nan 0.000 0.576 205 D N 1.223 121.708 120.400 0.142 0.000 2.354 205 D HA 0.026 4.664 4.640 -0.003 0.000 0.247 205 D C 1.226 177.332 176.300 -0.323 0.000 1.138 205 D CA -0.491 53.373 54.000 -0.227 0.000 0.958 205 D CB 0.521 41.090 40.800 -0.385 0.000 1.144 205 D HN 0.559 nan 8.370 nan 0.000 0.458 206 M N 0.743 119.767 119.600 -0.961 0.000 2.080 206 M HA -0.217 4.261 4.480 -0.003 0.000 0.260 206 M C 1.670 177.748 176.300 -0.371 0.000 1.068 206 M CA 1.608 56.605 55.300 -0.504 0.000 1.109 206 M CB -0.503 31.598 32.600 -0.830 0.000 1.342 206 M HN 0.522 nan 8.290 nan 0.000 0.405 207 Y N -1.077 119.038 120.300 -0.308 0.000 2.224 207 Y HA -0.139 4.409 4.550 -0.004 0.000 0.289 207 Y C 2.588 178.419 175.900 -0.115 0.000 1.146 207 Y CA 1.433 59.440 58.100 -0.155 0.000 1.182 207 Y CB -1.016 37.338 38.460 -0.176 0.000 0.983 207 Y HN 0.243 nan 8.280 nan 0.000 0.524 208 S N -0.099 115.597 115.700 -0.007 0.000 2.402 208 S HA -0.132 4.336 4.470 -0.003 0.000 0.229 208 S C 2.378 176.897 174.600 -0.134 0.000 1.021 208 S CA 1.010 59.178 58.200 -0.054 0.000 0.974 208 S CB -0.843 62.326 63.200 -0.051 0.000 0.800 208 S HN 0.676 nan 8.310 nan 0.000 0.484 209 G N 1.804 110.476 108.800 -0.214 0.000 2.421 209 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.216 209 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.216 209 G C 1.310 176.076 174.900 -0.222 0.000 1.171 209 G CA 0.698 45.520 45.100 -0.464 0.000 0.775 209 G HN 0.504 nan 8.290 nan 0.000 0.543 210 I N 0.930 121.519 120.570 0.031 0.000 2.286 210 I HA -0.149 4.019 4.170 -0.003 0.000 0.248 210 I C 2.969 178.981 176.117 -0.175 0.000 1.115 210 I CA 1.400 62.706 61.300 0.009 0.000 1.392 210 I CB -0.530 37.592 38.000 0.203 0.000 1.065 210 I HN 0.075 nan 8.210 nan 0.000 0.418 211 T N 0.853 115.352 114.554 -0.092 0.000 2.684 211 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 211 T C 2.091 176.696 174.700 -0.158 0.000 1.036 211 T CA 1.610 63.655 62.100 -0.092 0.000 1.148 211 T CB -0.381 68.458 68.868 -0.048 0.000 0.863 211 T HN 0.490 nan 8.240 nan 0.000 0.436 212 A N 1.331 124.036 122.820 -0.191 0.000 1.930 212 A HA 0.228 4.546 4.320 -0.003 0.000 0.217 212 A C 2.643 180.061 177.584 -0.276 0.000 1.175 212 A CA 1.705 53.620 52.037 -0.202 0.000 0.627 212 A CB -1.040 17.839 19.000 -0.202 0.000 0.815 212 A HN 0.507 nan 8.150 nan 0.000 0.443 213 A N -0.227 122.323 122.820 -0.450 0.000 1.933 213 A HA -0.033 4.284 4.320 -0.003 0.000 0.218 213 A C 2.138 179.338 177.584 -0.640 0.000 1.175 213 A CA 1.464 53.046 52.037 -0.759 0.000 0.628 213 A CB -0.571 17.430 19.000 -1.665 0.000 0.814 213 A HN 0.468 nan 8.150 nan 0.000 0.444 214 L N -0.807 120.114 121.223 -0.503 0.000 2.083 214 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 214 L C 3.045 179.852 176.870 -0.106 0.000 1.083 214 L CA 0.967 55.700 54.840 -0.178 0.000 0.752 214 L CB -0.461 41.558 42.059 -0.066 0.000 0.899 214 L HN 0.428 nan 8.230 nan 0.000 0.433 215 A N -0.163 122.584 122.820 -0.122 0.000 1.972 215 A HA -0.140 4.177 4.320 -0.003 0.000 0.219 215 A C 2.465 180.015 177.584 -0.057 0.000 1.169 215 A CA 1.746 53.736 52.037 -0.078 0.000 0.635 215 A CB -0.525 18.426 19.000 -0.082 0.000 0.810 215 A HN 0.416 nan 8.150 nan 0.000 0.446 216 A N -0.731 122.052 122.820 -0.062 0.000 1.878 216 A HA 0.139 4.457 4.320 -0.003 0.000 0.213 216 A C 2.043 179.677 177.584 0.083 0.000 1.192 216 A CA 1.307 53.348 52.037 0.007 0.000 0.619 216 A CB -0.628 18.375 19.000 0.005 0.000 0.837 216 A HN 0.569 nan 8.150 nan 0.000 0.446 217 L N 0.343 121.596 121.223 0.050 0.000 2.127 217 L HA -0.185 4.153 4.340 -0.003 0.000 0.211 217 L C 2.304 179.073 176.870 -0.168 0.000 1.089 217 L CA 2.445 57.199 54.840 -0.144 0.000 0.757 217 L CB -0.431 41.506 42.059 -0.203 0.000 0.899 217 L HN 0.481 nan 8.230 nan 0.000 0.434 218 K N -0.267 120.085 120.400 -0.080 0.000 2.074 218 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 218 K C 0.954 177.536 176.600 -0.030 0.000 1.048 218 K CA 0.898 57.150 56.287 -0.058 0.000 0.926 218 K CB -0.653 31.825 32.500 -0.036 0.000 0.713 218 K HN 0.470 nan 8.250 nan 0.000 0.444 219 G N 1.613 110.413 108.800 0.001 0.000 2.353 219 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.239 219 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.239 219 G C -1.699 173.226 174.900 0.042 0.000 1.295 219 G CA -1.000 44.115 45.100 0.024 0.000 0.884 219 G HN 0.199 nan 8.290 nan 0.000 0.537 220 P HA -0.128 nan 4.420 nan 0.000 0.219 220 P C 1.794 179.140 177.300 0.076 0.000 1.146 220 P CA 0.889 64.018 63.100 0.049 0.000 0.808 220 P CB 0.208 31.930 31.700 0.037 0.000 0.779 221 L N -2.626 118.643 121.223 0.077 0.000 2.395 221 L HA -0.058 4.280 4.340 -0.003 0.000 0.218 221 L C 2.397 179.359 176.870 0.153 0.000 1.130 221 L CA 0.860 55.753 54.840 0.088 0.000 0.826 221 L CB -0.782 41.305 42.059 0.046 0.000 0.941 221 L HN 0.154 nan 8.230 nan 0.000 0.451 222 H N -0.395 118.691 119.070 0.025 0.000 4.661 222 H HA 0.249 4.802 4.556 -0.003 0.000 0.141 222 H C 1.627 176.978 175.328 0.038 0.000 1.436 222 H CA 0.540 56.604 56.048 0.027 0.000 1.052 222 H CB -0.332 29.418 29.762 -0.020 0.000 1.383 222 H HN -0.130 nan 8.280 nan 0.000 0.422 223 G N -0.748 107.843 108.800 -0.349 0.000 2.443 223 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.219 223 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.219 223 G C 1.570 176.417 174.900 -0.089 0.000 1.131 223 G CA 0.673 45.502 45.100 -0.452 0.000 0.775 223 G HN 0.623 nan 8.290 nan 0.000 0.547 224 G N 0.852 109.627 108.800 -0.042 0.000 2.498 224 G HA2 0.080 4.038 3.960 -0.003 0.000 0.219 224 G HA3 0.080 4.038 3.960 -0.003 0.000 0.219 224 G C 1.805 176.743 174.900 0.063 0.000 1.119 224 G CA 1.186 46.294 45.100 0.014 0.000 0.766 224 G HN 0.584 nan 8.290 nan 0.000 0.552 225 A N 0.831 123.712 122.820 0.101 0.000 2.067 225 A HA 0.383 4.700 4.320 -0.003 0.000 0.219 225 A C 2.702 180.365 177.584 0.132 0.000 1.158 225 A CA 1.699 53.809 52.037 0.121 0.000 0.661 225 A CB -0.418 18.680 19.000 0.164 0.000 0.801 225 A HN 0.641 nan 8.150 nan 0.000 0.452 226 A N -0.143 122.789 122.820 0.186 0.000 1.972 226 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 226 A C 1.989 179.731 177.584 0.264 0.000 1.169 226 A CA 1.830 54.008 52.037 0.236 0.000 0.635 226 A CB -0.311 18.885 19.000 0.325 0.000 0.810 226 A HN 0.703 nan 8.150 nan 0.000 0.446 227 E N -0.792 119.533 120.200 0.208 0.000 2.127 227 E HA 0.175 4.523 4.350 -0.003 0.000 0.191 227 E C 1.996 178.631 176.600 0.057 0.000 0.964 227 E CA 0.619 57.128 56.400 0.182 0.000 0.832 227 E CB -0.182 29.549 29.700 0.052 0.000 0.790 227 E HN 0.428 nan 8.360 nan 0.000 0.465 228 A N 1.152 123.988 122.820 0.026 0.000 2.067 228 A HA -0.003 4.315 4.320 -0.003 0.000 0.219 228 A C 2.260 179.781 177.584 -0.105 0.000 1.158 228 A CA 1.478 53.505 52.037 -0.016 0.000 0.661 228 A CB -0.549 18.463 19.000 0.019 0.000 0.801 228 A HN 0.404 nan 8.150 nan 0.000 0.452 229 A N 0.003 122.737 122.820 -0.145 0.000 1.854 229 A HA -0.042 4.276 4.320 -0.003 0.000 0.214 229 A C 2.137 179.163 177.584 -0.930 0.000 1.192 229 A CA 1.388 53.197 52.037 -0.380 0.000 0.611 229 A CB -0.598 18.262 19.000 -0.233 0.000 0.832 229 A HN 0.615 nan 8.150 nan 0.000 0.442 230 I N -0.497 119.716 120.570 -0.595 0.000 2.493 230 I HA -0.162 4.006 4.170 -0.003 0.000 0.254 230 I C 2.495 178.386 176.117 -0.377 0.000 1.160 230 I CA 1.162 62.149 61.300 -0.522 0.000 1.445 230 I CB -0.082 37.938 38.000 0.034 0.000 1.086 230 I HN 0.319 nan 8.210 nan 0.000 0.433 231 A N 0.185 122.860 122.820 -0.243 0.000 1.978 231 A HA -0.282 4.036 4.320 -0.003 0.000 0.220 231 A C 2.168 179.637 177.584 -0.192 0.000 1.170 231 A CA 1.856 53.812 52.037 -0.135 0.000 0.636 231 A CB -0.598 18.366 19.000 -0.061 0.000 0.810 231 A HN 0.628 nan 8.150 nan 0.000 0.448 232 Q N -1.290 118.287 119.800 -0.370 0.000 2.084 232 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 232 Q C 1.810 177.520 176.000 -0.484 0.000 0.978 232 Q CA 1.648 57.201 55.803 -0.418 0.000 0.844 232 Q CB -0.348 28.093 28.738 -0.495 0.000 0.898 232 Q HN 0.733 nan 8.270 nan 0.000 0.426 233 F N 0.840 120.601 119.950 -0.315 0.000 2.146 233 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 233 F C 1.944 177.625 175.800 -0.199 0.000 1.096 233 F CA 1.112 58.935 58.000 -0.294 0.000 1.275 233 F CB -0.974 37.885 39.000 -0.234 0.000 1.008 233 F HN 0.099 nan 8.300 nan 0.000 0.480 234 D N -0.029 120.391 120.400 0.033 0.000 2.178 234 D HA -0.189 4.449 4.640 -0.003 0.000 0.201 234 D C 2.164 178.459 176.300 -0.008 0.000 0.980 234 D CA 1.169 55.185 54.000 0.026 0.000 0.842 234 D CB -0.102 40.719 40.800 0.036 0.000 0.948 234 D HN 0.395 nan 8.370 nan 0.000 0.472 235 E N -0.332 119.836 120.200 -0.054 0.000 2.107 235 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 235 E C 2.157 178.728 176.600 -0.049 0.000 0.982 235 E CA 0.569 56.959 56.400 -0.018 0.000 0.809 235 E CB -0.028 29.698 29.700 0.043 0.000 0.756 235 E HN 0.398 nan 8.360 nan 0.000 0.459 236 I N 0.230 120.675 120.570 -0.208 0.000 2.361 236 I HA -0.253 3.915 4.170 -0.003 0.000 0.251 236 I C 1.681 177.776 176.117 -0.037 0.000 1.133 236 I CA 0.941 62.122 61.300 -0.199 0.000 1.413 236 I CB -0.078 37.713 38.000 -0.349 0.000 1.073 236 I HN 0.109 nan 8.210 nan 0.000 0.424 237 K N -0.136 120.251 120.400 -0.022 0.000 9.641 237 K HA -0.282 4.036 4.320 -0.003 0.000 0.509 237 K C 0.454 177.062 176.600 0.015 0.000 0.371 237 K CA 2.185 58.479 56.287 0.012 0.000 1.955 237 K CB -1.044 31.473 32.500 0.030 0.000 0.718 237 K HN 0.432 nan 8.250 nan 0.000 1.078 238 D N -0.757 119.656 120.400 0.021 0.000 2.278 238 D HA 0.210 4.848 4.640 -0.003 0.000 0.245 238 D C -1.846 174.470 176.300 0.026 0.000 1.052 238 D CA -1.919 52.097 54.000 0.026 0.000 0.834 238 D CB 1.702 42.524 40.800 0.037 0.000 1.194 238 D HN -0.049 nan 8.370 nan 0.000 0.481 239 P HA -0.113 nan 4.420 nan 0.000 0.218 239 P C 0.981 178.317 177.300 0.059 0.000 1.148 239 P CA 0.758 63.870 63.100 0.021 0.000 0.822 239 P CB 0.178 31.881 31.700 0.005 0.000 0.784 240 A N -0.593 122.263 122.820 0.060 0.000 2.168 240 A HA -0.022 4.296 4.320 -0.003 0.000 0.215 240 A C 1.996 179.633 177.584 0.089 0.000 1.152 240 A CA 1.021 53.103 52.037 0.075 0.000 0.716 240 A CB -0.983 18.052 19.000 0.058 0.000 0.794 240 A HN 0.059 nan 8.150 nan 0.000 0.465 241 M N -0.732 118.923 119.600 0.092 0.000 2.556 241 M HA 0.060 4.538 4.480 -0.003 0.000 0.245 241 M C 1.763 178.166 176.300 0.171 0.000 1.128 241 M CA 0.475 55.845 55.300 0.118 0.000 1.069 241 M CB -0.722 31.947 32.600 0.115 0.000 1.469 241 M HN 0.195 nan 8.290 nan 0.000 0.494 242 V N 0.798 120.816 119.914 0.172 0.000 2.287 242 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 242 V C 2.516 178.757 176.094 0.245 0.000 1.053 242 V CA 1.741 64.187 62.300 0.243 0.000 1.027 242 V CB -0.501 31.483 31.823 0.268 0.000 0.646 242 V HN 0.417 nan 8.190 nan 0.000 0.447 243 E N 0.129 120.356 120.200 0.045 0.000 2.033 243 E HA -0.299 4.049 4.350 -0.003 0.000 0.199 243 E C 2.286 178.896 176.600 0.016 0.000 1.011 243 E CA 1.846 58.110 56.400 -0.227 0.000 0.815 243 E CB -0.315 29.224 29.700 -0.269 0.000 0.755 243 E HN 0.551 nan 8.360 nan 0.000 0.451 244 K N -0.226 120.216 120.400 0.070 0.000 2.020 244 K HA -0.212 4.105 4.320 -0.003 0.000 0.212 244 K C 2.092 178.776 176.600 0.140 0.000 1.050 244 K CA 1.772 58.107 56.287 0.080 0.000 0.929 244 K CB -0.430 32.122 32.500 0.086 0.000 0.714 244 K HN 0.142 nan 8.250 nan 0.000 0.443 245 W N 0.624 121.959 121.300 0.059 0.000 2.335 245 W HA -0.282 4.376 4.660 -0.004 0.000 0.311 245 W C 1.879 178.468 176.519 0.117 0.000 1.213 245 W CA 1.794 59.190 57.345 0.085 0.000 1.274 245 W CB -0.522 29.007 29.460 0.115 0.000 1.148 245 W HN 0.156 nan 8.180 nan 0.000 0.498 246 F N 1.982 122.118 119.950 0.310 0.000 2.095 246 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 246 F C 2.124 177.865 175.800 -0.099 0.000 1.104 246 F CA 2.301 60.383 58.000 0.138 0.000 1.232 246 F CB -0.966 38.136 39.000 0.171 0.000 0.987 246 F HN -0.161 nan 8.300 nan 0.000 0.475 247 N N 0.365 118.989 118.700 -0.128 0.000 2.331 247 N HA -0.127 4.611 4.740 -0.003 0.000 0.180 247 N C 1.206 176.564 175.510 -0.253 0.000 1.019 247 N CA 1.437 54.342 53.050 -0.242 0.000 0.881 247 N CB -0.423 37.986 38.487 -0.130 0.000 0.972 247 N HN 0.355 nan 8.380 nan 0.000 0.435 248 D N -0.278 119.977 120.400 -0.242 0.000 2.271 248 D HA 0.070 4.708 4.640 -0.003 0.000 0.206 248 D C 1.252 177.342 176.300 -0.350 0.000 0.967 248 D CA 0.587 54.438 54.000 -0.248 0.000 0.867 248 D CB 0.071 40.757 40.800 -0.190 0.000 0.960 248 D HN 0.214 nan 8.370 nan 0.000 0.509 249 N N -0.465 117.913 118.700 -0.536 0.000 2.463 249 N HA 0.077 4.815 4.740 -0.003 0.000 0.183 249 N C 1.192 176.424 175.510 -0.463 0.000 1.064 249 N CA 0.279 52.959 53.050 -0.617 0.000 0.879 249 N CB 1.332 39.108 38.487 -1.186 0.000 1.148 249 N HN 0.100 nan 8.380 nan 0.000 0.451 250 I N 0.197 120.473 120.570 -0.491 0.000 3.366 250 I HA 0.088 4.256 4.170 -0.003 0.000 0.267 250 I C 1.924 177.841 176.117 -0.334 0.000 1.149 250 I CA 0.212 61.287 61.300 -0.374 0.000 1.436 250 I CB -0.749 37.022 38.000 -0.380 0.000 1.379 250 I HN -0.149 nan 8.210 nan 0.000 0.460 251 I N 2.503 122.771 120.570 -0.504 0.000 2.286 251 I HA -0.224 3.944 4.170 -0.003 0.000 0.248 251 I C 2.225 178.219 176.117 -0.205 0.000 1.115 251 I CA 1.292 62.372 61.300 -0.368 0.000 1.392 251 I CB -0.681 37.061 38.000 -0.431 0.000 1.065 251 I HN 0.266 nan 8.210 nan 0.000 0.418 252 N N 0.671 119.253 118.700 -0.196 0.000 2.188 252 N HA -0.053 4.685 4.740 -0.003 0.000 0.184 252 N C 1.578 177.025 175.510 -0.104 0.000 1.018 252 N CA 1.354 54.324 53.050 -0.134 0.000 0.858 252 N CB -0.313 38.095 38.487 -0.131 0.000 0.989 252 N HN 0.411 nan 8.380 nan 0.000 0.426 253 G N 0.551 109.281 108.800 -0.117 0.000 2.151 253 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.156 253 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.156 253 G C 0.745 175.592 174.900 -0.088 0.000 1.017 253 G CA 0.332 45.383 45.100 -0.082 0.000 0.686 253 G HN 0.215 nan 8.290 nan 0.000 0.503 254 K N 0.501 120.828 120.400 -0.121 0.000 1.991 254 K HA 0.019 4.337 4.320 -0.003 0.000 0.212 254 K C 1.650 178.193 176.600 -0.095 0.000 1.049 254 K CA 2.108 58.327 56.287 -0.113 0.000 0.932 254 K CB -0.066 32.343 32.500 -0.151 0.000 0.717 254 K HN 0.721 nan 8.250 nan 0.000 0.441 255 K N -1.045 119.287 120.400 -0.113 0.000 2.439 255 K HA 0.412 4.730 4.320 -0.003 0.000 0.260 255 K C -0.834 175.727 176.600 -0.065 0.000 1.032 255 K CA -0.980 55.263 56.287 -0.073 0.000 0.882 255 K CB 1.593 34.062 32.500 -0.052 0.000 1.420 255 K HN -0.209 nan 8.250 nan 0.000 0.455 256 R N 0.097 120.579 120.500 -0.031 0.000 2.560 256 R HA 0.235 4.572 4.340 -0.003 0.000 0.270 256 R C -0.355 175.962 176.300 0.029 0.000 1.074 256 R CA -0.883 55.198 56.100 -0.031 0.000 1.140 256 R CB 0.341 30.627 30.300 -0.023 0.000 1.073 256 R HN 0.402 nan 8.270 nan 0.000 0.527 257 L N 3.375 124.605 121.223 0.011 0.000 2.295 257 L HA 0.180 4.518 4.340 -0.003 0.000 0.288 257 L C -0.552 176.442 176.870 0.207 0.000 1.079 257 L CA 0.337 55.260 54.840 0.137 0.000 0.830 257 L CB 0.600 42.683 42.059 0.039 0.000 1.200 257 L HN 0.450 nan 8.230 nan 0.000 0.438 258 M N 4.453 124.191 119.600 0.229 0.000 2.217 258 M HA 0.303 4.781 4.480 -0.003 0.000 0.354 258 M C 1.391 177.888 176.300 0.327 0.000 1.225 258 M CA 0.484 55.907 55.300 0.206 0.000 1.137 258 M CB 0.140 32.803 32.600 0.105 0.000 1.576 258 M HN 0.814 nan 8.290 nan 0.000 0.461 259 G N 2.492 111.485 108.800 0.322 0.000 2.176 259 G HA2 -0.252 3.705 3.960 -0.003 0.000 0.253 259 G HA3 -0.252 3.705 3.960 -0.003 0.000 0.253 259 G C -0.203 174.919 174.900 0.370 0.000 0.979 259 G CA -0.359 44.994 45.100 0.420 0.000 0.641 259 G HN 0.559 nan 8.290 nan 0.000 0.530 260 F N 0.767 120.808 119.950 0.151 0.000 2.522 260 F HA 0.601 5.125 4.527 -0.004 0.000 0.324 260 F C 0.899 176.737 175.800 0.063 0.000 1.077 260 F CA 0.365 58.395 58.000 0.050 0.000 0.944 260 F CB 2.233 41.235 39.000 0.003 0.000 1.175 260 F HN 0.947 nan 8.300 nan 0.000 0.468 261 G N 2.340 111.259 108.800 0.199 0.000 2.690 261 G HA2 0.060 4.018 3.960 -0.003 0.000 0.686 261 G HA3 0.060 4.018 3.960 -0.003 0.000 0.686 261 G C -1.853 173.219 174.900 0.286 0.000 1.277 261 G CA -0.860 44.368 45.100 0.213 0.000 0.799 261 G HN 1.017 nan 8.290 nan 0.000 0.613 262 H N 0.495 119.668 119.070 0.172 0.000 3.094 262 H HA 0.423 4.977 4.556 -0.003 0.000 0.346 262 H C 1.176 176.591 175.328 0.145 0.000 1.238 262 H CA -0.269 55.895 56.048 0.194 0.000 1.209 262 H CB 1.801 31.747 29.762 0.306 0.000 1.911 262 H HN 0.635 nan 8.280 nan 0.000 0.540 263 R N 2.152 122.574 120.500 -0.131 0.000 2.115 263 R HA -0.013 4.325 4.340 -0.003 0.000 0.230 263 R C 0.655 177.026 176.300 0.120 0.000 1.111 263 R CA 2.171 58.262 56.100 -0.016 0.000 0.976 263 R CB -0.362 29.874 30.300 -0.106 0.000 0.870 263 R HN 0.334 nan 8.270 nan 0.000 0.445 264 V N -1.203 118.905 119.914 0.323 0.000 2.602 264 V HA 0.115 4.233 4.120 -0.003 0.000 0.235 264 V C 0.234 176.418 176.094 0.150 0.000 1.087 264 V CA 0.115 62.516 62.300 0.168 0.000 1.117 264 V CB -0.589 31.227 31.823 -0.013 0.000 0.820 264 V HN 0.017 nan 8.190 nan 0.000 0.490 265 Y N 1.917 122.383 120.300 0.276 0.000 2.770 265 Y HA 0.108 4.656 4.550 -0.003 0.000 0.342 265 Y C 1.033 177.019 175.900 0.144 0.000 1.221 265 Y CA 0.050 58.199 58.100 0.081 0.000 1.560 265 Y CB -0.197 38.200 38.460 -0.106 0.000 1.213 265 Y HN 0.110 nan 8.280 nan 0.000 0.525 266 K N 1.153 121.710 120.400 0.261 0.000 2.500 266 K HA 0.151 4.469 4.320 -0.003 0.000 0.206 266 K C 0.263 176.945 176.600 0.135 0.000 1.034 266 K CA -0.016 56.413 56.287 0.236 0.000 1.179 266 K CB 0.444 33.055 32.500 0.185 0.000 0.884 266 K HN 0.623 nan 8.250 nan 0.000 0.493 267 T N -2.193 112.349 114.554 -0.019 0.000 2.731 267 T HA 0.198 4.546 4.350 -0.003 0.000 0.300 267 T C -1.584 172.860 174.700 -0.426 0.000 1.283 267 T CA -0.769 60.995 62.100 -0.560 0.000 1.005 267 T CB 0.126 68.773 68.868 -0.368 0.000 1.420 267 T HN 0.006 nan 8.240 nan 0.000 0.503 268 Y N 2.772 122.682 120.300 -0.650 0.000 2.865 268 Y HA 0.112 4.660 4.550 -0.003 0.000 0.338 268 Y C 0.920 176.575 175.900 -0.408 0.000 1.269 268 Y CA 0.514 58.413 58.100 -0.335 0.000 1.585 268 Y CB 0.209 38.525 38.460 -0.240 0.000 1.224 268 Y HN 0.490 nan 8.280 nan 0.000 0.554 269 D N 8.867 129.000 120.400 -0.446 0.000 2.434 269 D HA -0.021 4.617 4.640 -0.003 0.000 0.252 269 D C -1.533 174.598 176.300 -0.281 0.000 1.185 269 D CA -1.524 52.073 54.000 -0.672 0.000 0.886 269 D CB 1.375 41.877 40.800 -0.498 0.000 1.148 269 D HN 0.356 nan 8.370 nan 0.000 0.483 270 P HA -0.135 nan 4.420 nan 0.000 0.218 270 P C 1.109 178.334 177.300 -0.125 0.000 1.149 270 P CA 0.995 64.000 63.100 -0.158 0.000 0.817 270 P CB 0.355 31.966 31.700 -0.148 0.000 0.785 271 R N 0.053 120.465 120.500 -0.147 0.000 2.115 271 R HA -0.001 4.337 4.340 -0.003 0.000 0.230 271 R C 2.536 178.822 176.300 -0.024 0.000 1.111 271 R CA 1.354 57.358 56.100 -0.162 0.000 0.976 271 R CB -0.991 29.224 30.300 -0.141 0.000 0.870 271 R HN 0.144 nan 8.270 nan 0.000 0.445 272 A N 1.608 124.477 122.820 0.082 0.000 1.933 272 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 272 A C 1.843 179.600 177.584 0.288 0.000 1.175 272 A CA 1.324 53.515 52.037 0.256 0.000 0.628 272 A CB -0.230 18.826 19.000 0.093 0.000 0.814 272 A HN 0.203 nan 8.150 nan 0.000 0.444 273 K N -0.433 120.095 120.400 0.213 0.000 2.009 273 K HA -0.117 4.201 4.320 -0.003 0.000 0.210 273 K C 1.786 178.350 176.600 -0.060 0.000 1.049 273 K CA 1.779 58.093 56.287 0.044 0.000 0.929 273 K CB -0.414 32.038 32.500 -0.080 0.000 0.714 273 K HN 0.552 nan 8.250 nan 0.000 0.440 274 I N -0.016 120.490 120.570 -0.107 0.000 2.252 274 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 274 I C 2.078 178.099 176.117 -0.159 0.000 1.102 274 I CA 1.282 62.472 61.300 -0.184 0.000 1.385 274 I CB -0.294 37.536 38.000 -0.283 0.000 1.064 274 I HN 0.063 nan 8.210 nan 0.000 0.414 275 F N 1.207 121.095 119.950 -0.103 0.000 2.161 275 F HA -0.267 4.258 4.527 -0.004 0.000 0.300 275 F C 2.673 178.413 175.800 -0.101 0.000 1.089 275 F CA 1.355 59.303 58.000 -0.088 0.000 1.282 275 F CB -0.166 38.814 39.000 -0.033 0.000 1.010 275 F HN -0.032 nan 8.300 nan 0.000 0.485 276 K N 0.438 120.802 120.400 -0.060 0.000 2.025 276 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 276 K C 2.376 178.842 176.600 -0.223 0.000 1.049 276 K CA 1.349 57.336 56.287 -0.500 0.000 0.933 276 K CB -0.700 31.271 32.500 -0.881 0.000 0.714 276 K HN 0.281 nan 8.250 nan 0.000 0.438 277 G N 1.601 110.305 108.800 -0.161 0.000 2.476 277 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.218 277 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.218 277 G C 1.519 176.347 174.900 -0.121 0.000 1.164 277 G CA 1.259 46.281 45.100 -0.130 0.000 0.768 277 G HN 0.290 nan 8.290 nan 0.000 0.560 278 I N 1.451 121.970 120.570 -0.085 0.000 2.179 278 I HA -0.153 4.015 4.170 -0.003 0.000 0.242 278 I C 3.318 179.392 176.117 -0.071 0.000 1.088 278 I CA 0.997 62.261 61.300 -0.060 0.000 1.357 278 I CB -0.291 37.699 38.000 -0.017 0.000 1.051 278 I HN 0.240 nan 8.210 nan 0.000 0.409 279 A N 0.269 123.064 122.820 -0.042 0.000 1.892 279 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 279 A C 2.367 179.754 177.584 -0.327 0.000 1.188 279 A CA 1.988 53.998 52.037 -0.046 0.000 0.631 279 A CB -0.625 18.486 19.000 0.184 0.000 0.822 279 A HN 0.439 nan 8.150 nan 0.000 0.447 280 E N 0.327 120.199 120.200 -0.545 0.000 2.038 280 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 280 E C 1.954 178.332 176.600 -0.371 0.000 1.000 280 E CA 1.699 57.615 56.400 -0.806 0.000 0.803 280 E CB -0.252 29.164 29.700 -0.472 0.000 0.750 280 E HN 0.664 nan 8.360 nan 0.000 0.448 281 K N -0.096 120.167 120.400 -0.228 0.000 2.148 281 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 281 K C 2.285 178.808 176.600 -0.127 0.000 1.050 281 K CA 0.855 57.051 56.287 -0.151 0.000 0.942 281 K CB 0.057 32.491 32.500 -0.109 0.000 0.724 281 K HN 0.183 nan 8.250 nan 0.000 0.446 282 L N 0.002 121.157 121.223 -0.114 0.000 2.253 282 L HA -0.037 4.301 4.340 -0.003 0.000 0.205 282 L C 2.459 179.294 176.870 -0.058 0.000 1.078 282 L CA 0.641 55.439 54.840 -0.070 0.000 0.805 282 L CB -0.339 41.700 42.059 -0.033 0.000 0.963 282 L HN 0.178 nan 8.230 nan 0.000 0.459 283 S N -0.200 115.465 115.700 -0.059 0.000 2.402 283 S HA -0.155 4.313 4.470 -0.003 0.000 0.229 283 S C 2.117 176.732 174.600 0.026 0.000 1.021 283 S CA 1.080 59.297 58.200 0.028 0.000 0.974 283 S CB -0.559 62.690 63.200 0.081 0.000 0.800 283 S HN 0.490 nan 8.310 nan 0.000 0.484 284 S N 2.076 117.695 115.700 -0.135 0.000 2.469 284 S HA -0.004 4.464 4.470 -0.003 0.000 0.238 284 S C 1.566 176.015 174.600 -0.251 0.000 0.998 284 S CA 0.732 58.653 58.200 -0.465 0.000 0.957 284 S CB -0.513 62.374 63.200 -0.521 0.000 0.764 284 S HN 0.652 nan 8.310 nan 0.000 0.514 285 K N 0.935 121.254 120.400 -0.135 0.000 2.365 285 K HA 0.153 4.471 4.320 -0.003 0.000 0.197 285 K C -0.015 176.551 176.600 -0.057 0.000 1.042 285 K CA 0.590 56.822 56.287 -0.091 0.000 0.987 285 K CB 0.095 32.552 32.500 -0.072 0.000 0.779 285 K HN 0.353 nan 8.250 nan 0.000 0.484 286 K N 0.644 121.025 120.400 -0.031 0.000 2.572 286 K HA 0.174 4.492 4.320 -0.003 0.000 0.244 286 K C -2.462 174.163 176.600 0.041 0.000 0.965 286 K CA -1.785 54.503 56.287 0.003 0.000 0.943 286 K CB 1.894 34.402 32.500 0.013 0.000 1.154 286 K HN -0.268 nan 8.250 nan 0.000 0.447 287 P HA -0.217 nan 4.420 nan 0.000 0.216 287 P C 0.701 178.064 177.300 0.106 0.000 1.150 287 P CA 1.308 64.451 63.100 0.073 0.000 0.843 287 P CB 0.412 32.136 31.700 0.042 0.000 0.787 288 E N -1.049 119.198 120.200 0.077 0.000 2.150 288 E HA -0.087 4.260 4.350 -0.003 0.000 0.193 288 E C 1.912 178.569 176.600 0.094 0.000 0.985 288 E CA 0.726 57.172 56.400 0.076 0.000 0.814 288 E CB -1.011 28.725 29.700 0.060 0.000 0.752 288 E HN 0.048 nan 8.360 nan 0.000 0.466 289 V N -0.181 119.797 119.914 0.106 0.000 2.488 289 V HA -0.177 3.941 4.120 -0.003 0.000 0.246 289 V C 2.024 178.212 176.094 0.157 0.000 1.046 289 V CA 1.618 63.991 62.300 0.122 0.000 1.053 289 V CB -0.504 31.384 31.823 0.109 0.000 0.679 289 V HN 0.303 nan 8.190 nan 0.000 0.458 290 H N 0.865 119.971 119.070 0.060 0.000 2.421 290 H HA -0.079 4.475 4.556 -0.003 0.000 0.298 290 H C 2.206 177.604 175.328 0.116 0.000 1.087 290 H CA 1.598 57.695 56.048 0.081 0.000 1.330 290 H CB 0.018 29.801 29.762 0.035 0.000 1.388 290 H HN 0.330 nan 8.280 nan 0.000 0.526 291 K N -0.623 119.822 120.400 0.075 0.000 2.097 291 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 291 K C 2.119 178.702 176.600 -0.028 0.000 1.049 291 K CA 1.329 57.621 56.287 0.009 0.000 0.933 291 K CB 0.019 32.544 32.500 0.043 0.000 0.717 291 K HN 0.127 nan 8.250 nan 0.000 0.442 292 V N 0.502 120.427 119.914 0.019 0.000 2.343 292 V HA -0.262 3.855 4.120 -0.003 0.000 0.247 292 V C 2.014 178.041 176.094 -0.113 0.000 1.051 292 V CA 1.643 63.947 62.300 0.007 0.000 1.036 292 V CB -0.562 31.324 31.823 0.104 0.000 0.654 292 V HN 0.288 nan 8.190 nan 0.000 0.451 293 Y N 1.267 121.460 120.300 -0.178 0.000 2.224 293 Y HA -0.200 4.348 4.550 -0.003 0.000 0.289 293 Y C 2.493 178.232 175.900 -0.268 0.000 1.146 293 Y CA 1.969 59.946 58.100 -0.206 0.000 1.182 293 Y CB -0.062 38.312 38.460 -0.143 0.000 0.983 293 Y HN 0.351 nan 8.280 nan 0.000 0.524 294 E N -0.153 119.871 120.200 -0.292 0.000 2.208 294 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 294 E C 2.145 178.576 176.600 -0.283 0.000 0.988 294 E CA 1.110 57.330 56.400 -0.301 0.000 0.828 294 E CB -0.082 29.495 29.700 -0.204 0.000 0.763 294 E HN 0.561 nan 8.360 nan 0.000 0.478 295 I N 1.203 121.604 120.570 -0.281 0.000 2.252 295 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 295 I C 2.576 178.426 176.117 -0.444 0.000 1.102 295 I CA 0.810 61.951 61.300 -0.264 0.000 1.385 295 I CB -0.257 37.633 38.000 -0.185 0.000 1.064 295 I HN 0.049 nan 8.210 nan 0.000 0.414 296 A N 1.029 123.343 122.820 -0.843 0.000 1.883 296 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 296 A C 2.462 179.809 177.584 -0.394 0.000 1.186 296 A CA 2.724 54.036 52.037 -1.207 0.000 0.624 296 A CB -1.347 16.691 19.000 -1.603 0.000 0.822 296 A HN 0.522 nan 8.150 nan 0.000 0.444 297 T N -2.195 112.133 114.554 -0.377 0.000 2.867 297 T HA -0.119 4.229 4.350 -0.003 0.000 0.268 297 T C 1.855 176.446 174.700 -0.181 0.000 1.057 297 T CA 1.618 63.603 62.100 -0.191 0.000 1.136 297 T CB -0.211 68.469 68.868 -0.314 0.000 0.874 297 T HN 0.506 nan 8.240 nan 0.000 0.466 298 K N 0.221 120.486 120.400 -0.226 0.000 2.025 298 K HA 0.053 4.371 4.320 -0.003 0.000 0.207 298 K C 2.229 178.651 176.600 -0.298 0.000 1.049 298 K CA 0.998 57.125 56.287 -0.267 0.000 0.933 298 K CB -0.303 32.111 32.500 -0.142 0.000 0.714 298 K HN 0.272 nan 8.250 nan 0.000 0.438 299 L N 1.869 123.045 121.223 -0.079 0.000 2.093 299 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 299 L C 2.165 179.017 176.870 -0.031 0.000 1.085 299 L CA 1.710 56.575 54.840 0.041 0.000 0.755 299 L CB -0.395 41.772 42.059 0.180 0.000 0.904 299 L HN 0.252 nan 8.230 nan 0.000 0.435 300 E N -0.703 119.530 120.200 0.055 0.000 2.085 300 E HA -0.309 4.039 4.350 -0.003 0.000 0.194 300 E C 1.747 178.365 176.600 0.029 0.000 0.994 300 E CA 1.584 58.039 56.400 0.093 0.000 0.801 300 E CB -0.074 29.683 29.700 0.095 0.000 0.743 300 E HN 0.654 nan 8.360 nan 0.000 0.453 301 D N -0.655 119.649 120.400 -0.159 0.000 2.097 301 D HA -0.170 4.468 4.640 -0.003 0.000 0.195 301 D C 1.658 177.807 176.300 -0.252 0.000 0.989 301 D CA 1.142 54.998 54.000 -0.240 0.000 0.827 301 D CB -0.223 40.322 40.800 -0.425 0.000 0.966 301 D HN 0.162 nan 8.370 nan 0.000 0.456 302 F N 0.505 120.315 119.950 -0.233 0.000 2.234 302 F HA 0.159 4.684 4.527 -0.004 0.000 0.299 302 F C 2.554 178.032 175.800 -0.537 0.000 1.087 302 F CA 1.021 58.772 58.000 -0.416 0.000 1.340 302 F CB -1.037 37.555 39.000 -0.681 0.000 1.031 302 F HN 0.069 nan 8.300 nan 0.000 0.500 303 G N 0.325 108.902 108.800 -0.372 0.000 2.414 303 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.215 303 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.215 303 G C 1.839 176.767 174.900 0.047 0.000 1.188 303 G CA 0.742 45.644 45.100 -0.330 0.000 0.783 303 G HN 0.333 nan 8.290 nan 0.000 0.537 304 I N 0.474 121.150 120.570 0.176 0.000 2.264 304 I HA -0.179 3.989 4.170 -0.003 0.000 0.248 304 I C 2.817 178.951 176.117 0.028 0.000 1.111 304 I CA 1.169 62.553 61.300 0.140 0.000 1.382 304 I CB -0.120 37.985 38.000 0.174 0.000 1.060 304 I HN 0.130 nan 8.210 nan 0.000 0.418 305 K N 0.737 121.149 120.400 0.019 0.000 2.026 305 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 305 K C 2.261 178.833 176.600 -0.047 0.000 1.048 305 K CA 1.595 57.888 56.287 0.010 0.000 0.929 305 K CB -0.225 32.303 32.500 0.047 0.000 0.713 305 K HN 0.316 nan 8.250 nan 0.000 0.439 306 A N 0.298 123.043 122.820 -0.125 0.000 1.897 306 A HA -0.049 4.269 4.320 -0.003 0.000 0.215 306 A C 1.511 178.798 177.584 -0.495 0.000 1.181 306 A CA 1.183 52.990 52.037 -0.383 0.000 0.620 306 A CB -0.220 18.427 19.000 -0.588 0.000 0.821 306 A HN 0.222 nan 8.150 nan 0.000 0.443 307 F N -0.943 119.025 119.950 0.029 0.000 2.706 307 F HA 0.270 4.795 4.527 -0.003 0.000 0.308 307 F C 2.265 178.005 175.800 -0.099 0.000 1.095 307 F CA -0.166 57.838 58.000 0.007 0.000 1.244 307 F CB -0.387 38.649 39.000 0.060 0.000 1.063 307 F HN 0.219 nan 8.300 nan 0.000 0.582 308 G N 0.242 108.984 108.800 -0.097 0.000 2.448 308 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 308 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 308 G C 1.788 176.708 174.900 0.033 0.000 1.127 308 G CA 1.297 46.198 45.100 -0.332 0.000 0.766 308 G HN 0.420 nan 8.290 nan 0.000 0.552 309 S N 0.210 115.950 115.700 0.066 0.000 2.423 309 S HA 0.021 4.489 4.470 -0.003 0.000 0.231 309 S C 1.844 176.524 174.600 0.133 0.000 1.014 309 S CA 1.165 59.427 58.200 0.102 0.000 0.965 309 S CB -0.067 63.173 63.200 0.066 0.000 0.785 309 S HN 0.422 nan 8.310 nan 0.000 0.495 310 K N 0.637 121.131 120.400 0.157 0.000 2.387 310 K HA 0.355 4.673 4.320 -0.003 0.000 0.198 310 K C 1.023 177.748 176.600 0.209 0.000 1.022 310 K CA 0.313 56.707 56.287 0.179 0.000 1.128 310 K CB 0.211 32.839 32.500 0.213 0.000 0.853 310 K HN 0.465 nan 8.250 nan 0.000 0.523 311 G N 1.958 110.915 108.800 0.262 0.000 2.160 311 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.251 311 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.251 311 G C -0.036 175.114 174.900 0.418 0.000 1.008 311 G CA -0.121 45.221 45.100 0.403 0.000 0.724 311 G HN 0.271 nan 8.290 nan 0.000 0.514 312 I N 0.550 121.275 120.570 0.258 0.000 2.307 312 I HA 0.559 4.727 4.170 -0.003 0.000 0.289 312 I C 0.061 176.270 176.117 0.153 0.000 1.021 312 I CA -0.867 60.583 61.300 0.249 0.000 1.224 312 I CB 0.559 38.670 38.000 0.184 0.000 1.376 312 I HN 0.079 nan 8.210 nan 0.000 0.470 313 Y N 6.238 126.583 120.300 0.075 0.000 2.605 313 Y HA 0.473 5.020 4.550 -0.004 0.000 0.343 313 Y C -2.360 173.003 175.900 -0.896 0.000 1.036 313 Y CA -2.815 55.117 58.100 -0.281 0.000 1.065 313 Y CB 1.314 39.663 38.460 -0.186 0.000 1.288 313 Y HN 0.362 nan 8.280 nan 0.000 0.481 314 P HA 0.006 nan 4.420 nan 0.000 0.263 314 P C -1.064 175.840 177.300 -0.659 0.000 1.195 314 P CA 0.183 62.459 63.100 -1.374 0.000 0.762 314 P CB 0.255 31.166 31.700 -1.314 0.000 0.799 315 N N 0.597 119.124 118.700 -0.288 0.000 2.566 315 N HA 0.186 4.924 4.740 -0.003 0.000 0.299 315 N C 1.087 176.624 175.510 0.045 0.000 1.277 315 N CA -0.542 52.480 53.050 -0.047 0.000 0.965 315 N CB -0.743 37.858 38.487 0.189 0.000 1.142 315 N HN 0.162 nan 8.380 nan 0.000 0.596 316 T N -1.862 112.762 114.554 0.117 0.000 2.929 316 T HA -0.073 4.275 4.350 -0.003 0.000 0.271 316 T C 0.159 174.933 174.700 0.124 0.000 1.085 316 T CA 1.240 63.433 62.100 0.154 0.000 1.125 316 T CB -0.679 68.264 68.868 0.125 0.000 0.874 316 T HN 0.430 nan 8.240 nan 0.000 0.494 317 D N -0.722 119.790 120.400 0.187 0.000 2.349 317 D HA 0.117 4.755 4.640 -0.003 0.000 0.215 317 D C 1.092 177.450 176.300 0.097 0.000 1.016 317 D CA 0.125 54.225 54.000 0.166 0.000 0.870 317 D CB -0.158 40.792 40.800 0.250 0.000 0.917 317 D HN 0.517 nan 8.370 nan 0.000 0.524 318 Y N -0.500 119.784 120.300 -0.027 0.000 2.163 318 Y HA -0.159 4.389 4.550 -0.004 0.000 0.288 318 Y C 1.294 177.060 175.900 -0.222 0.000 1.136 318 Y CA 1.570 59.593 58.100 -0.128 0.000 1.147 318 Y CB 0.045 38.338 38.460 -0.278 0.000 0.987 318 Y HN -0.119 nan 8.280 nan 0.000 0.509 319 F N -1.450 118.571 119.950 0.120 0.000 2.717 319 F HA 0.054 4.579 4.527 -0.003 0.000 0.297 319 F C 2.498 178.166 175.800 -0.220 0.000 1.113 319 F CA 0.553 58.575 58.000 0.037 0.000 1.319 319 F CB -0.463 38.645 39.000 0.179 0.000 1.097 319 F HN 0.013 nan 8.300 nan 0.000 0.595 320 S N -0.107 115.345 115.700 -0.413 0.000 2.399 320 S HA -0.114 4.354 4.470 -0.003 0.000 0.231 320 S C 2.403 176.605 174.600 -0.664 0.000 1.022 320 S CA 1.270 58.871 58.200 -0.998 0.000 0.983 320 S CB -1.265 61.106 63.200 -1.380 0.000 0.803 320 S HN 0.336 nan 8.310 nan 0.000 0.480 321 G N 2.063 110.654 108.800 -0.348 0.000 2.440 321 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.218 321 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.218 321 G C 1.401 176.068 174.900 -0.389 0.000 1.154 321 G CA 1.021 45.831 45.100 -0.482 0.000 0.767 321 G HN 0.587 nan 8.290 nan 0.000 0.552 322 I N 0.371 120.875 120.570 -0.111 0.000 2.226 322 I HA -0.169 3.999 4.170 -0.003 0.000 0.245 322 I C 2.765 178.872 176.117 -0.017 0.000 1.100 322 I CA 0.451 61.767 61.300 0.028 0.000 1.374 322 I CB -0.286 37.821 38.000 0.180 0.000 1.057 322 I HN 0.030 nan 8.210 nan 0.000 0.413 323 V N 0.229 120.073 119.914 -0.116 0.000 2.287 323 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 323 V C 2.191 178.257 176.094 -0.047 0.000 1.053 323 V CA 2.080 64.310 62.300 -0.117 0.000 1.027 323 V CB -0.853 30.852 31.823 -0.198 0.000 0.646 323 V HN 0.375 nan 8.190 nan 0.000 0.447 324 Y N -1.286 118.992 120.300 -0.037 0.000 2.352 324 Y HA -0.208 4.340 4.550 -0.003 0.000 0.292 324 Y C 2.499 178.542 175.900 0.238 0.000 1.136 324 Y CA 1.395 59.561 58.100 0.109 0.000 1.227 324 Y CB -0.200 38.188 38.460 -0.121 0.000 0.991 324 Y HN 0.192 nan 8.280 nan 0.000 0.545 325 M N -0.597 119.133 119.600 0.217 0.000 2.200 325 M HA -0.200 4.278 4.480 -0.003 0.000 0.265 325 M C 2.013 178.426 176.300 0.188 0.000 1.066 325 M CA 1.544 57.010 55.300 0.276 0.000 1.127 325 M CB 0.022 32.757 32.600 0.226 0.000 1.379 325 M HN 0.059 nan 8.290 nan 0.000 0.420 326 S N 0.629 116.407 115.700 0.131 0.000 2.406 326 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 326 S C 1.674 176.310 174.600 0.059 0.000 1.020 326 S CA 1.052 59.297 58.200 0.075 0.000 0.965 326 S CB -0.397 62.831 63.200 0.046 0.000 0.798 326 S HN 0.489 nan 8.310 nan 0.000 0.488 327 I N 0.578 121.230 120.570 0.135 0.000 2.315 327 I HA -0.029 4.139 4.170 -0.003 0.000 0.248 327 I C 2.011 178.077 176.117 -0.085 0.000 1.117 327 I CA 1.211 62.583 61.300 0.120 0.000 1.404 327 I CB -0.145 38.070 38.000 0.358 0.000 1.071 327 I HN 0.520 nan 8.210 nan 0.000 0.419 328 G N -0.534 108.271 108.800 0.008 0.000 2.902 328 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.215 328 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.215 328 G C 0.071 175.046 174.900 0.125 0.000 0.976 328 G CA -0.732 44.258 45.100 -0.183 0.000 0.794 328 G HN 0.104 nan 8.290 nan 0.000 0.557 329 F N 3.339 123.593 119.950 0.506 0.000 2.456 329 F HA 0.452 4.977 4.527 -0.003 0.000 0.358 329 F C -1.163 174.936 175.800 0.497 0.000 1.095 329 F CA -1.754 56.548 58.000 0.504 0.000 1.216 329 F CB 1.018 40.284 39.000 0.442 0.000 1.125 329 F HN -0.102 nan 8.300 nan 0.000 0.549 330 P HA 0.087 nan 4.420 nan 0.000 0.276 330 P C -0.759 176.608 177.300 0.112 0.000 1.244 330 P CA -0.534 62.752 63.100 0.311 0.000 0.801 330 P CB 1.373 33.203 31.700 0.217 0.000 1.006 331 L N 3.624 124.902 121.223 0.092 0.000 2.375 331 L HA 0.299 4.637 4.340 -0.003 0.000 0.276 331 L C 0.260 177.069 176.870 -0.102 0.000 1.162 331 L CA 0.309 55.100 54.840 -0.080 0.000 0.991 331 L CB -1.516 40.615 42.059 0.119 0.000 1.315 331 L HN 0.487 nan 8.230 nan 0.000 0.431 332 R N 1.156 121.542 120.500 -0.190 0.000 2.753 332 R HA 0.435 4.773 4.340 -0.003 0.000 0.272 332 R C 0.038 176.264 176.300 -0.123 0.000 1.034 332 R CA -0.547 55.488 56.100 -0.109 0.000 0.869 332 R CB 0.050 30.319 30.300 -0.052 0.000 1.264 332 R HN 0.137 nan 8.270 nan 0.000 0.481 333 N N 0.299 118.949 118.700 -0.082 0.000 2.765 333 N HA -0.280 4.458 4.740 -0.003 0.000 0.248 333 N C -0.371 175.096 175.510 -0.071 0.000 1.063 333 N CA 1.592 54.603 53.050 -0.065 0.000 0.862 333 N CB -0.841 37.613 38.487 -0.056 0.000 1.145 333 N HN 0.897 nan 8.380 nan 0.000 0.581 334 N N -1.536 117.100 118.700 -0.107 0.000 2.818 334 N HA -0.192 4.546 4.740 -0.003 0.000 0.250 334 N C 0.607 176.051 175.510 -0.109 0.000 1.108 334 N CA 1.071 54.061 53.050 -0.099 0.000 0.745 334 N CB -1.352 37.104 38.487 -0.051 0.000 1.104 334 N HN 0.572 nan 8.380 nan 0.000 0.557 335 I N -0.421 120.047 120.570 -0.169 0.000 2.208 335 I HA -0.344 3.824 4.170 -0.003 0.000 0.245 335 I C 1.792 177.835 176.117 -0.123 0.000 1.097 335 I CA 1.509 62.733 61.300 -0.126 0.000 1.363 335 I CB -0.375 37.596 38.000 -0.048 0.000 1.051 335 I HN 0.324 nan 8.210 nan 0.000 0.413 336 Y N 0.444 120.687 120.300 -0.095 0.000 2.207 336 Y HA -0.256 4.292 4.550 -0.003 0.000 0.287 336 Y C 2.813 178.642 175.900 -0.118 0.000 1.156 336 Y CA 1.078 59.092 58.100 -0.143 0.000 1.182 336 Y CB -0.711 37.820 38.460 0.117 0.000 0.979 336 Y HN 0.170 nan 8.280 nan 0.000 0.521 337 T N -0.269 114.338 114.554 0.088 0.000 2.951 337 T HA -0.084 4.264 4.350 -0.003 0.000 0.268 337 T C 2.063 176.729 174.700 -0.056 0.000 1.073 337 T CA 0.867 62.980 62.100 0.021 0.000 1.134 337 T CB -0.284 68.564 68.868 -0.035 0.000 0.884 337 T HN 0.449 nan 8.240 nan 0.000 0.479 338 A N 1.099 123.873 122.820 -0.076 0.000 2.014 338 A HA 0.152 4.470 4.320 -0.003 0.000 0.218 338 A C 2.178 179.673 177.584 -0.149 0.000 1.163 338 A CA 0.849 52.834 52.037 -0.086 0.000 0.652 338 A CB -0.616 18.348 19.000 -0.061 0.000 0.808 338 A HN 0.467 nan 8.150 nan 0.000 0.449 339 L N -2.180 118.889 121.223 -0.256 0.000 2.179 339 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 339 L C 2.352 179.114 176.870 -0.179 0.000 1.096 339 L CA 0.889 55.496 54.840 -0.389 0.000 0.779 339 L CB -0.434 41.089 42.059 -0.894 0.000 0.922 339 L HN 0.562 nan 8.230 nan 0.000 0.443 340 F N 0.894 120.630 119.950 -0.357 0.000 2.069 340 F HA -0.335 4.190 4.527 -0.003 0.000 0.298 340 F C 2.529 178.065 175.800 -0.439 0.000 1.113 340 F CA 1.262 58.907 58.000 -0.591 0.000 1.214 340 F CB 0.070 38.632 39.000 -0.729 0.000 0.978 340 F HN 0.058 nan 8.300 nan 0.000 0.474 341 A N 0.373 123.164 122.820 -0.047 0.000 1.933 341 A HA -0.212 4.105 4.320 -0.003 0.000 0.218 341 A C 1.962 179.451 177.584 -0.158 0.000 1.175 341 A CA 1.554 53.504 52.037 -0.145 0.000 0.628 341 A CB -1.163 17.842 19.000 0.009 0.000 0.814 341 A HN 0.537 nan 8.150 nan 0.000 0.444 342 L N 0.073 121.221 121.223 -0.125 0.000 1.997 342 L HA -0.197 4.141 4.340 -0.003 0.000 0.216 342 L C 2.636 179.440 176.870 -0.111 0.000 1.074 342 L CA 2.860 57.615 54.840 -0.141 0.000 0.763 342 L CB -0.715 41.163 42.059 -0.302 0.000 0.890 342 L HN 0.376 nan 8.230 nan 0.000 0.434 343 S N -1.241 114.401 115.700 -0.095 0.000 2.387 343 S HA -0.175 4.293 4.470 -0.003 0.000 0.226 343 S C 2.205 176.683 174.600 -0.203 0.000 1.026 343 S CA 0.937 59.097 58.200 -0.067 0.000 0.972 343 S CB -0.360 62.880 63.200 0.067 0.000 0.814 343 S HN 0.510 nan 8.310 nan 0.000 0.477 344 R N 0.964 121.266 120.500 -0.330 0.000 2.276 344 R HA 0.207 4.545 4.340 -0.003 0.000 0.203 344 R C 1.908 177.629 176.300 -0.965 0.000 1.017 344 R CA 0.931 56.635 56.100 -0.660 0.000 1.010 344 R CB -1.194 28.643 30.300 -0.772 0.000 0.900 344 R HN 0.337 nan 8.270 nan 0.000 0.469 345 V N 0.052 119.595 119.914 -0.618 0.000 2.469 345 V HA -0.235 3.882 4.120 -0.003 0.000 0.251 345 V C 1.311 177.318 176.094 -0.145 0.000 1.064 345 V CA 2.497 64.676 62.300 -0.202 0.000 1.066 345 V CB -0.348 31.499 31.823 0.040 0.000 0.667 345 V HN 0.512 nan 8.190 nan 0.000 0.461 346 T N -0.114 114.298 114.554 -0.237 0.000 2.708 346 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 346 T C 1.728 176.226 174.700 -0.337 0.000 1.037 346 T CA 1.460 63.418 62.100 -0.236 0.000 1.146 346 T CB -0.711 67.994 68.868 -0.272 0.000 0.865 346 T HN 0.641 nan 8.240 nan 0.000 0.435 347 G N 0.335 108.837 108.800 -0.495 0.000 2.402 347 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 347 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 347 G C 1.332 176.153 174.900 -0.132 0.000 1.162 347 G CA 0.410 45.243 45.100 -0.444 0.000 0.777 347 G HN 0.379 nan 8.290 nan 0.000 0.539 348 W N 1.109 122.235 121.300 -0.290 0.000 2.332 348 W HA -0.068 4.590 4.660 -0.003 0.000 0.321 348 W C 2.892 178.727 176.519 -1.140 0.000 1.219 348 W CA 1.165 58.124 57.345 -0.643 0.000 1.277 348 W CB -1.274 27.918 29.460 -0.446 0.000 1.161 348 W HN 0.353 nan 8.180 nan 0.000 0.476 349 Q N -0.187 119.386 119.800 -0.377 0.000 2.112 349 Q HA -0.181 4.157 4.340 -0.003 0.000 0.206 349 Q C 2.388 178.325 176.000 -0.105 0.000 0.987 349 Q CA 2.150 57.837 55.803 -0.193 0.000 0.858 349 Q CB -0.756 27.989 28.738 0.013 0.000 0.905 349 Q HN 0.213 nan 8.270 nan 0.000 0.420 350 A N 0.905 123.665 122.820 -0.100 0.000 1.908 350 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 350 A C 1.780 179.319 177.584 -0.076 0.000 1.181 350 A CA 1.534 53.541 52.037 -0.049 0.000 0.627 350 A CB -0.769 18.240 19.000 0.015 0.000 0.818 350 A HN 0.404 nan 8.150 nan 0.000 0.445 351 H N -1.606 117.409 119.070 -0.092 0.000 2.423 351 H HA -0.043 4.511 4.556 -0.004 0.000 0.297 351 H C 1.979 177.369 175.328 0.103 0.000 1.075 351 H CA 1.519 57.554 56.048 -0.021 0.000 1.342 351 H CB -0.281 29.463 29.762 -0.030 0.000 1.395 351 H HN 0.702 nan 8.280 nan 0.000 0.530 352 F N 0.529 120.573 119.950 0.157 0.000 2.113 352 F HA -0.153 4.372 4.527 -0.003 0.000 0.297 352 F C 2.611 178.383 175.800 -0.046 0.000 1.103 352 F CA 0.293 58.322 58.000 0.048 0.000 1.248 352 F CB -0.291 38.793 39.000 0.140 0.000 0.999 352 F HN 0.000 nan 8.300 nan 0.000 0.475 353 I N 0.475 121.186 120.570 0.234 0.000 2.163 353 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 353 I C 2.497 178.626 176.117 0.021 0.000 1.085 353 I CA 1.659 63.046 61.300 0.145 0.000 1.347 353 I CB -0.516 37.576 38.000 0.153 0.000 1.044 353 I HN 0.195 nan 8.210 nan 0.000 0.408 354 E N 0.077 120.278 120.200 0.002 0.000 2.153 354 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 354 E C 2.163 178.658 176.600 -0.175 0.000 0.988 354 E CA 1.231 57.582 56.400 -0.082 0.000 0.811 354 E CB -0.047 29.581 29.700 -0.120 0.000 0.746 354 E HN 0.542 nan 8.360 nan 0.000 0.466 355 Y N -0.034 120.135 120.300 -0.218 0.000 2.176 355 Y HA -0.146 4.402 4.550 -0.004 0.000 0.291 355 Y C 2.115 177.856 175.900 -0.266 0.000 1.122 355 Y CA 1.360 59.300 58.100 -0.266 0.000 1.128 355 Y CB -0.079 38.277 38.460 -0.173 0.000 1.005 355 Y HN -0.125 nan 8.280 nan 0.000 0.509 356 V N 0.610 120.393 119.914 -0.219 0.000 2.358 356 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 356 V C 2.251 178.183 176.094 -0.269 0.000 1.047 356 V CA 2.291 64.359 62.300 -0.387 0.000 1.035 356 V CB -0.587 30.716 31.823 -0.867 0.000 0.658 356 V HN 0.469 nan 8.190 nan 0.000 0.452 357 E N -0.125 119.974 120.200 -0.168 0.000 2.072 357 E HA -0.188 4.160 4.350 -0.003 0.000 0.190 357 E C 1.932 178.501 176.600 -0.053 0.000 0.982 357 E CA 1.378 57.739 56.400 -0.064 0.000 0.803 357 E CB 0.122 29.822 29.700 0.000 0.000 0.755 357 E HN 0.692 nan 8.360 nan 0.000 0.453 358 E N -1.062 119.094 120.200 -0.073 0.000 2.514 358 E HA 0.021 4.369 4.350 -0.003 0.000 0.215 358 E C 0.299 176.911 176.600 0.020 0.000 0.946 358 E CA 0.082 56.509 56.400 0.045 0.000 1.038 358 E CB 0.808 30.661 29.700 0.254 0.000 1.069 358 E HN 0.264 nan 8.360 nan 0.000 0.503 359 Q N 0.593 120.235 119.800 -0.265 0.000 2.147 359 Q HA 0.160 4.498 4.340 -0.003 0.000 0.287 359 Q C -0.362 175.220 176.000 -0.698 0.000 0.863 359 Q CA -0.329 55.251 55.803 -0.371 0.000 1.073 359 Q CB 0.105 28.553 28.738 -0.484 0.000 1.298 359 Q HN -0.139 nan 8.270 nan 0.000 0.411 360 Q N 2.368 121.846 119.800 -0.538 0.000 2.300 360 Q HA 0.239 4.577 4.340 -0.003 0.000 0.280 360 Q C -1.054 174.766 176.000 -0.300 0.000 1.033 360 Q CA 0.818 56.310 55.803 -0.517 0.000 0.903 360 Q CB 0.754 29.322 28.738 -0.284 0.000 1.195 360 Q HN 0.445 nan 8.270 nan 0.000 0.386 361 R N 3.447 123.841 120.500 -0.177 0.000 2.644 361 R HA 0.275 4.613 4.340 -0.003 0.000 0.257 361 R C -1.614 174.746 176.300 0.101 0.000 1.082 361 R CA -0.949 55.141 56.100 -0.015 0.000 0.927 361 R CB 0.728 31.020 30.300 -0.013 0.000 1.258 361 R HN 0.743 nan 8.270 nan 0.000 0.459 362 L N 4.474 125.729 121.223 0.053 0.000 2.540 362 L HA 0.178 4.516 4.340 -0.003 0.000 0.276 362 L C -0.526 176.372 176.870 0.046 0.000 1.212 362 L CA 0.839 55.705 54.840 0.044 0.000 0.893 362 L CB 0.275 42.344 42.059 0.018 0.000 1.138 362 L HN 0.491 nan 8.230 nan 0.000 0.491 363 I N 6.644 127.224 120.570 0.018 0.000 2.308 363 I HA 0.329 4.497 4.170 -0.003 0.000 0.293 363 I C 0.196 176.302 176.117 -0.018 0.000 1.078 363 I CA -0.084 61.211 61.300 -0.009 0.000 1.292 363 I CB 0.043 38.001 38.000 -0.071 0.000 1.423 363 I HN 0.514 nan 8.210 nan 0.000 0.493 364 R N 8.264 128.761 120.500 -0.006 0.000 2.713 364 R HA 0.416 4.753 4.340 -0.003 0.000 0.282 364 R C -2.524 173.775 176.300 -0.003 0.000 1.472 364 R CA -1.232 54.864 56.100 -0.008 0.000 1.060 364 R CB 1.118 31.416 30.300 -0.003 0.000 1.237 364 R HN 0.431 nan 8.270 nan 0.000 0.484 365 P HA 0.546 nan 4.420 nan 0.000 0.323 365 P C -0.545 176.756 177.300 0.002 0.000 1.309 365 P CA -0.610 62.489 63.100 -0.002 0.000 0.739 365 P CB 0.995 32.691 31.700 -0.006 0.000 1.454 366 R N -2.196 118.307 120.500 0.007 0.000 2.905 366 R HA 0.856 5.194 4.340 -0.003 0.000 0.260 366 R C -0.814 175.496 176.300 0.018 0.000 1.086 366 R CA -0.901 55.207 56.100 0.013 0.000 0.978 366 R CB 1.334 31.643 30.300 0.015 0.000 1.215 366 R HN 0.709 nan 8.270 nan 0.000 0.480 367 A N 0.293 123.131 122.820 0.030 0.000 2.454 367 A HA 0.597 4.915 4.320 -0.003 0.000 0.302 367 A C -0.931 176.689 177.584 0.059 0.000 1.079 367 A CA -0.643 51.418 52.037 0.040 0.000 0.731 367 A CB 1.616 20.645 19.000 0.047 0.000 1.299 367 A HN 0.273 nan 8.150 nan 0.000 0.413 368 V N 2.236 122.180 119.914 0.050 0.000 2.455 368 V HA 0.121 4.239 4.120 -0.003 0.000 0.273 368 V C -0.331 175.815 176.094 0.086 0.000 1.045 368 V CA 0.004 62.340 62.300 0.060 0.000 0.976 368 V CB 0.274 32.114 31.823 0.027 0.000 0.993 368 V HN 0.743 nan 8.190 nan 0.000 0.475 369 Y N 4.704 125.003 120.300 -0.001 0.000 2.377 369 Y HA 0.386 4.935 4.550 -0.003 0.000 0.330 369 Y C 0.582 176.482 175.900 -0.000 0.000 1.108 369 Y CA 0.214 58.313 58.100 -0.001 0.000 1.308 369 Y CB 1.491 39.951 38.460 0.000 0.000 1.216 369 Y HN 0.326 nan 8.280 nan 0.000 0.518 370 V N 5.892 125.411 119.914 -0.658 0.000 3.372 370 V HA 0.366 4.484 4.120 -0.003 0.000 0.304 370 V C 0.663 176.409 176.094 -0.580 0.000 1.530 370 V CA 0.666 62.697 62.300 -0.450 0.000 1.080 370 V CB -0.249 31.446 31.823 -0.214 0.000 0.929 370 V HN 0.967 nan 8.190 nan 0.000 0.455 371 G N 0.910 109.009 108.800 -1.168 0.000 2.531 371 G HA2 0.499 4.457 3.960 -0.003 0.000 0.281 371 G HA3 0.499 4.457 3.960 -0.003 0.000 0.281 371 G C -2.538 172.215 174.900 -0.246 0.000 1.382 371 G CA -1.122 43.599 45.100 -0.632 0.000 1.045 371 G HN 0.316 nan 8.290 nan 0.000 0.533 372 P HA 0.319 nan 4.420 nan 0.000 0.265 372 P C 0.195 177.619 177.300 0.206 0.000 1.187 372 P CA 0.024 63.183 63.100 0.099 0.000 0.766 372 P CB 0.633 32.387 31.700 0.090 0.000 0.820 373 A N 2.371 125.270 122.820 0.132 0.000 2.346 373 A HA 0.072 4.390 4.320 -0.003 0.000 0.255 373 A C 0.446 178.083 177.584 0.087 0.000 1.113 373 A CA -0.420 51.691 52.037 0.123 0.000 0.798 373 A CB -0.251 18.794 19.000 0.074 0.000 1.073 373 A HN 0.632 nan 8.150 nan 0.000 0.502 374 E N 0.090 120.323 120.200 0.056 0.000 2.493 374 E HA 0.146 4.493 4.350 -0.003 0.000 0.255 374 E C -0.060 176.561 176.600 0.035 0.000 0.999 374 E CA 0.214 56.634 56.400 0.033 0.000 0.934 374 E CB 0.103 29.814 29.700 0.017 0.000 0.940 374 E HN 0.544 nan 8.360 nan 0.000 0.473 375 R N 3.036 123.558 120.500 0.038 0.000 2.698 375 R HA 0.440 4.778 4.340 -0.003 0.000 0.275 375 R C -0.984 175.344 176.300 0.046 0.000 1.001 375 R CA -1.264 54.857 56.100 0.035 0.000 0.896 375 R CB 1.000 31.318 30.300 0.030 0.000 1.218 375 R HN 0.089 nan 8.270 nan 0.000 0.462 376 K N 1.950 122.376 120.400 0.042 0.000 2.270 376 K HA 0.059 4.377 4.320 -0.003 0.000 0.276 376 K C -0.623 176.030 176.600 0.088 0.000 1.023 376 K CA -0.427 55.900 56.287 0.067 0.000 0.955 376 K CB 0.331 32.861 32.500 0.051 0.000 0.975 376 K HN 0.615 nan 8.250 nan 0.000 0.471 377 Y N 1.632 121.933 120.300 0.002 0.000 2.442 377 Y HA 0.113 4.662 4.550 -0.002 0.000 0.330 377 Y C -0.410 175.491 175.900 0.002 0.000 1.129 377 Y CA -0.270 57.831 58.100 0.002 0.000 1.365 377 Y CB 0.668 39.128 38.460 0.000 0.000 1.233 377 Y HN 0.221 nan 8.280 nan 0.000 0.529 378 V N 9.532 129.168 119.914 -0.464 0.000 2.370 378 V HA 0.308 4.426 4.120 -0.003 0.000 0.279 378 V C -2.074 173.747 176.094 -0.455 0.000 1.029 378 V CA -2.158 59.963 62.300 -0.300 0.000 0.870 378 V CB 1.075 32.770 31.823 -0.214 0.000 0.984 378 V HN 0.756 nan 8.190 nan 0.000 0.451 379 P HA 0.129 nan 4.420 nan 0.000 0.266 379 P C 1.124 178.406 177.300 -0.030 0.000 1.195 379 P CA 0.072 63.221 63.100 0.082 0.000 0.768 379 P CB 0.696 32.462 31.700 0.110 0.000 0.838 380 I N 2.293 122.872 120.570 0.014 0.000 2.623 380 I HA -0.307 3.861 4.170 -0.003 0.000 0.261 380 I C 1.624 177.732 176.117 -0.015 0.000 1.204 380 I CA 1.410 62.701 61.300 -0.015 0.000 1.444 380 I CB -0.063 37.951 38.000 0.024 0.000 1.094 380 I HN 0.353 nan 8.210 nan 0.000 0.451 381 A N 0.648 123.467 122.820 -0.002 0.000 2.209 381 A HA -0.090 4.228 4.320 -0.003 0.000 0.212 381 A C 1.014 178.591 177.584 -0.013 0.000 1.158 381 A CA 1.208 53.244 52.037 -0.002 0.000 0.742 381 A CB -0.395 18.610 19.000 0.008 0.000 0.790 381 A HN 0.742 nan 8.150 nan 0.000 0.472 382 E N -0.993 119.191 120.200 -0.026 0.000 4.126 382 E HA 0.368 4.716 4.350 -0.003 0.000 0.198 382 E C -0.070 176.504 176.600 -0.043 0.000 1.093 382 E CA -0.917 55.466 56.400 -0.028 0.000 1.471 382 E CB -0.109 29.580 29.700 -0.019 0.000 1.190 382 E HN 0.325 nan 8.360 nan 0.000 0.407 383 R N 0.000 120.468 120.500 -0.053 0.000 2.786 383 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 383 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 383 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535