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 3e60_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRVVITGLG LVSPLAGDVE YSWKRLLEGK SGVRRITEFD VSDLSCQIAA DATA SEQUENCE RIPVGDGTNG TYNADLHMES KEQRKVDAFI VYAIAAADQA LADAEWFPKS DATA SEQUENCE DEDQICTGVL IGSGIGGIEG IVEAGYTLRD KGPRRISPFF IPGRLINLAS DATA SEQUENCE GYVSIKYGLR GPNHSVVTAC STGAHAIGDA ARLIALGDAD VMLAGGTESP DATA SEQUENCE INRISLAGFS ACRALSTCRN DDPERASRPY DVDRDGFVMG EGAAIVVLEE DATA SEQUENCE LEHAKKRGAR IYAEIIGYGL SGDAYHITAP SESGEGAQRS MMAALKRAQV DATA SEQUENCE NVSELDYINA HGTSTMADVI ELAAVERVLG YYAPQVSMSS TKSSIGHLLG DATA SEQUENCE AAGAAEAIFC VLAIRDNIAP ATLNLENPSI ETKIDLVPHK PRERKIDTVL DATA SEQUENCE SNSFGFGGTN ASLVMRRFSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N 1.175 121.674 120.500 -0.001 0.000 2.582 2 R HA 0.606 4.949 4.340 0.005 0.000 0.271 2 R C -0.028 176.266 176.300 -0.011 0.000 1.078 2 R CA -0.677 55.419 56.100 -0.006 0.000 1.127 2 R CB 1.063 31.353 30.300 -0.016 0.000 1.038 2 R HN 0.524 nan 8.270 nan 0.000 0.500 3 R N 0.646 121.140 120.500 -0.010 0.000 2.490 3 R HA 0.285 4.627 4.340 0.005 0.000 0.278 3 R C -0.624 175.645 176.300 -0.051 0.000 1.069 3 R CA -0.346 55.745 56.100 -0.014 0.000 1.080 3 R CB 1.003 31.310 30.300 0.012 0.000 1.030 3 R HN 0.255 nan 8.270 nan 0.000 0.491 4 V N 3.782 123.662 119.914 -0.057 0.000 2.531 4 V HA 0.371 4.494 4.120 0.005 0.000 0.301 4 V C -0.142 175.889 176.094 -0.106 0.000 1.034 4 V CA -0.764 61.481 62.300 -0.091 0.000 0.865 4 V CB 1.641 33.415 31.823 -0.082 0.000 0.995 4 V HN 0.609 nan 8.190 nan 0.000 0.424 5 V N 2.610 122.435 119.914 -0.149 0.000 3.046 5 V HA 0.718 4.840 4.120 0.005 0.000 0.316 5 V C -0.521 175.494 176.094 -0.131 0.000 1.104 5 V CA -1.029 61.174 62.300 -0.161 0.000 1.006 5 V CB 2.296 33.949 31.823 -0.284 0.000 1.058 5 V HN 0.642 nan 8.190 nan 0.000 0.440 6 I N 2.186 122.705 120.570 -0.085 0.000 2.339 6 I HA 0.485 4.658 4.170 0.005 0.000 0.290 6 I C 0.939 177.086 176.117 0.049 0.000 0.994 6 I CA 0.068 61.342 61.300 -0.043 0.000 1.191 6 I CB 2.030 40.005 38.000 -0.041 0.000 1.343 6 I HN 0.982 nan 8.210 nan 0.000 0.458 7 T N 0.528 115.098 114.554 0.027 0.000 3.043 7 T HA 0.425 4.777 4.350 0.005 0.000 0.272 7 T C 0.369 175.157 174.700 0.147 0.000 0.990 7 T CA -0.308 61.825 62.100 0.056 0.000 0.897 7 T CB 0.508 69.331 68.868 -0.074 0.000 1.111 7 T HN 0.694 nan 8.240 nan 0.000 0.529 8 G N 0.902 109.777 108.800 0.125 0.000 2.732 8 G HA2 0.610 4.573 3.960 0.005 0.000 0.296 8 G HA3 0.610 4.573 3.960 0.005 0.000 0.296 8 G C -1.984 172.879 174.900 -0.062 0.000 1.448 8 G CA -0.911 44.243 45.100 0.090 0.000 0.911 8 G HN 0.337 nan 8.290 nan 0.000 0.528 9 L N 0.693 121.858 121.223 -0.096 0.000 2.408 9 L HA 0.871 5.214 4.340 0.005 0.000 0.268 9 L C 0.311 177.121 176.870 -0.101 0.000 0.986 9 L CA -0.902 53.823 54.840 -0.191 0.000 0.820 9 L CB 2.641 44.483 42.059 -0.362 0.000 1.303 9 L HN 0.798 nan 8.230 nan 0.000 0.411 10 G N 2.320 111.057 108.800 -0.105 0.000 2.701 10 G HA2 0.718 4.681 3.960 0.005 0.000 0.300 10 G HA3 0.718 4.681 3.960 0.005 0.000 0.300 10 G C -2.193 172.656 174.900 -0.085 0.000 1.410 10 G CA -0.393 44.670 45.100 -0.062 0.000 1.014 10 G HN 0.345 nan 8.290 nan 0.000 0.509 11 L N 1.962 123.147 121.223 -0.062 0.000 2.588 11 L HA 0.673 5.015 4.340 0.005 0.000 0.263 11 L C -1.408 175.415 176.870 -0.079 0.000 0.935 11 L CA -0.610 54.178 54.840 -0.087 0.000 0.891 11 L CB 2.302 44.312 42.059 -0.082 0.000 1.318 11 L HN 0.413 nan 8.230 nan 0.000 0.409 12 V N 4.001 123.822 119.914 -0.154 0.000 2.378 12 V HA 0.855 4.978 4.120 0.005 0.000 0.288 12 V C -0.103 175.828 176.094 -0.272 0.000 1.016 12 V CA 0.057 62.208 62.300 -0.249 0.000 0.840 12 V CB 1.392 32.937 31.823 -0.463 0.000 0.994 12 V HN 0.920 nan 8.190 nan 0.000 0.431 13 S N 5.041 120.637 115.700 -0.173 0.000 2.661 13 S HA 0.671 5.144 4.470 0.005 0.000 0.285 13 S C -2.600 171.956 174.600 -0.073 0.000 1.138 13 S CA -1.645 56.494 58.200 -0.102 0.000 0.855 13 S CB 2.473 65.686 63.200 0.022 0.000 1.136 13 S HN 0.331 nan 8.310 nan 0.000 0.484 14 P HA 0.174 nan 4.420 nan 0.000 0.234 14 P C 0.885 178.201 177.300 0.027 0.000 1.167 14 P CA 0.615 63.712 63.100 -0.005 0.000 0.763 14 P CB -0.022 31.688 31.700 0.016 0.000 0.835 15 L N -2.598 118.657 121.223 0.053 0.000 2.408 15 L HA 0.348 4.691 4.340 0.005 0.000 0.215 15 L C 0.922 177.843 176.870 0.086 0.000 1.081 15 L CA 0.077 54.959 54.840 0.071 0.000 0.840 15 L CB 0.028 42.140 42.059 0.088 0.000 1.002 15 L HN -0.115 nan 8.230 nan 0.000 0.468 16 A N -1.505 121.365 122.820 0.084 0.000 2.567 16 A HA 0.525 4.848 4.320 0.005 0.000 0.291 16 A C 0.201 177.832 177.584 0.078 0.000 1.048 16 A CA 0.059 52.160 52.037 0.106 0.000 0.661 16 A CB 0.076 19.188 19.000 0.187 0.000 1.288 16 A HN -0.001 nan 8.150 nan 0.000 0.424 17 G N 0.159 109.025 108.800 0.111 0.000 3.026 17 G HA2 0.398 4.361 3.960 0.005 0.000 0.208 17 G HA3 0.398 4.361 3.960 0.005 0.000 0.208 17 G C 0.098 175.075 174.900 0.129 0.000 1.169 17 G CA 0.976 46.152 45.100 0.126 0.000 0.788 17 G HN 1.018 nan 8.290 nan 0.000 0.533 18 D N -1.891 118.594 120.400 0.142 0.000 2.626 18 D HA 0.152 4.795 4.640 0.005 0.000 0.278 18 D C 0.751 177.144 176.300 0.155 0.000 1.211 18 D CA -0.646 53.446 54.000 0.153 0.000 0.903 18 D CB 1.424 42.352 40.800 0.214 0.000 1.408 18 D HN -0.188 nan 8.370 nan 0.000 0.454 19 V N 0.553 120.540 119.914 0.121 0.000 2.244 19 V HA -0.201 3.922 4.120 0.005 0.000 0.244 19 V C 2.325 178.507 176.094 0.148 0.000 1.042 19 V CA 1.689 64.047 62.300 0.097 0.000 1.006 19 V CB -0.629 31.200 31.823 0.009 0.000 0.641 19 V HN 0.573 nan 8.190 nan 0.000 0.446 20 E N -0.632 119.640 120.200 0.120 0.000 2.106 20 E HA -0.187 4.166 4.350 0.005 0.000 0.192 20 E C 2.107 178.682 176.600 -0.042 0.000 0.984 20 E CA 1.427 57.858 56.400 0.050 0.000 0.806 20 E CB -0.358 29.322 29.700 -0.033 0.000 0.750 20 E HN 0.746 nan 8.360 nan 0.000 0.458 21 Y N 1.184 121.567 120.300 0.138 0.000 2.373 21 Y HA -0.075 4.478 4.550 0.004 0.000 0.293 21 Y C 2.690 178.662 175.900 0.120 0.000 1.129 21 Y CA 0.991 59.158 58.100 0.112 0.000 1.226 21 Y CB -0.074 38.438 38.460 0.087 0.000 1.000 21 Y HN -0.063 nan 8.280 nan 0.000 0.549 22 S N -0.636 115.219 115.700 0.258 0.000 2.355 22 S HA -0.216 4.257 4.470 0.005 0.000 0.222 22 S C 1.795 176.539 174.600 0.239 0.000 1.031 22 S CA 1.110 59.458 58.200 0.246 0.000 0.993 22 S CB -0.629 62.746 63.200 0.292 0.000 0.859 22 S HN 0.686 nan 8.310 nan 0.000 0.453 23 W N 2.758 124.083 121.300 0.042 0.000 2.358 23 W HA -0.126 4.537 4.660 0.005 0.000 0.303 23 W C 2.236 178.701 176.519 -0.090 0.000 1.208 23 W CA 1.567 58.884 57.345 -0.046 0.000 1.274 23 W CB -0.241 29.212 29.460 -0.012 0.000 1.138 23 W HN 0.259 nan 8.180 nan 0.000 0.515 24 K N 0.792 121.180 120.400 -0.021 0.000 2.009 24 K HA -0.245 4.078 4.320 0.005 0.000 0.210 24 K C 2.165 178.671 176.600 -0.158 0.000 1.049 24 K CA 1.988 58.187 56.287 -0.147 0.000 0.929 24 K CB -0.342 32.087 32.500 -0.118 0.000 0.714 24 K HN 0.103 nan 8.250 nan 0.000 0.440 25 R N 0.358 120.821 120.500 -0.062 0.000 2.092 25 R HA -0.108 4.235 4.340 0.005 0.000 0.231 25 R C 2.443 178.665 176.300 -0.131 0.000 1.119 25 R CA 1.088 57.156 56.100 -0.053 0.000 0.970 25 R CB -0.415 29.901 30.300 0.027 0.000 0.864 25 R HN 0.188 nan 8.270 nan 0.000 0.440 26 L N 1.130 122.237 121.223 -0.194 0.000 2.012 26 L HA -0.171 4.171 4.340 0.005 0.000 0.210 26 L C 1.897 178.542 176.870 -0.375 0.000 1.073 26 L CA 1.761 56.418 54.840 -0.305 0.000 0.748 26 L CB -0.284 41.486 42.059 -0.482 0.000 0.891 26 L HN 0.146 nan 8.230 nan 0.000 0.431 27 L N -1.026 119.889 121.223 -0.513 0.000 2.291 27 L HA -0.131 4.212 4.340 0.005 0.000 0.214 27 L C 2.095 178.796 176.870 -0.282 0.000 1.120 27 L CA 0.829 55.375 54.840 -0.490 0.000 0.799 27 L CB -0.526 41.148 42.059 -0.643 0.000 0.925 27 L HN 0.360 nan 8.230 nan 0.000 0.446 28 E N 0.034 120.105 120.200 -0.216 0.000 2.502 28 E HA 0.022 4.375 4.350 0.005 0.000 0.194 28 E C 1.328 177.868 176.600 -0.102 0.000 1.062 28 E CA 0.462 56.783 56.400 -0.132 0.000 0.867 28 E CB 0.178 29.823 29.700 -0.092 0.000 0.888 28 E HN 0.522 nan 8.360 nan 0.000 0.510 29 G N 1.896 110.625 108.800 -0.118 0.000 2.141 29 G HA2 -0.237 3.726 3.960 0.005 0.000 0.242 29 G HA3 -0.237 3.726 3.960 0.005 0.000 0.242 29 G C 0.112 174.980 174.900 -0.054 0.000 0.982 29 G CA -0.173 44.880 45.100 -0.079 0.000 0.662 29 G HN 0.011 nan 8.290 nan 0.000 0.527 30 K N 0.536 120.902 120.400 -0.058 0.000 2.258 30 K HA 0.509 4.832 4.320 0.005 0.000 0.264 30 K C 0.291 176.877 176.600 -0.023 0.000 1.007 30 K CA 0.159 56.428 56.287 -0.031 0.000 0.941 30 K CB 1.530 34.018 32.500 -0.020 0.000 0.966 30 K HN 0.302 nan 8.250 nan 0.000 0.480 31 S N -0.274 115.423 115.700 -0.006 0.000 2.503 31 S HA 0.488 4.961 4.470 0.005 0.000 0.301 31 S C 0.725 175.332 174.600 0.013 0.000 1.087 31 S CA -0.567 57.636 58.200 0.004 0.000 1.042 31 S CB 1.358 64.563 63.200 0.007 0.000 1.043 31 S HN 0.643 nan 8.310 nan 0.000 0.489 32 G N 2.188 111.001 108.800 0.022 0.000 3.042 32 G HA2 0.248 4.210 3.960 0.005 0.000 0.212 32 G HA3 0.248 4.210 3.960 0.005 0.000 0.212 32 G C -0.053 174.861 174.900 0.024 0.000 1.166 32 G CA 0.003 45.119 45.100 0.026 0.000 0.767 32 G HN 0.618 nan 8.290 nan 0.000 0.546 33 V N 1.542 121.469 119.914 0.022 0.000 2.498 33 V HA 0.591 4.714 4.120 0.005 0.000 0.279 33 V C 0.397 176.499 176.094 0.012 0.000 1.048 33 V CA -0.494 61.819 62.300 0.021 0.000 0.967 33 V CB 0.670 32.508 31.823 0.024 0.000 0.988 33 V HN 0.646 nan 8.190 nan 0.000 0.473 34 R N 3.521 124.025 120.500 0.008 0.000 2.766 34 R HA 0.606 4.949 4.340 0.005 0.000 0.270 34 R C -0.918 175.373 176.300 -0.015 0.000 1.035 34 R CA -1.197 54.901 56.100 -0.003 0.000 0.911 34 R CB 1.513 31.811 30.300 -0.003 0.000 1.243 34 R HN 0.415 nan 8.270 nan 0.000 0.460 35 R N 0.814 121.299 120.500 -0.023 0.000 2.537 35 R HA 0.191 4.534 4.340 0.005 0.000 0.280 35 R C -0.078 176.179 176.300 -0.072 0.000 1.058 35 R CA -0.082 55.993 56.100 -0.041 0.000 1.057 35 R CB 0.250 30.528 30.300 -0.036 0.000 0.973 35 R HN 0.396 nan 8.270 nan 0.000 0.438 36 I N 2.354 122.853 120.570 -0.117 0.000 2.533 36 I HA -0.046 4.127 4.170 0.005 0.000 0.284 36 I C 1.540 177.517 176.117 -0.233 0.000 1.109 36 I CA 0.561 61.727 61.300 -0.222 0.000 1.412 36 I CB 1.159 38.927 38.000 -0.387 0.000 1.396 36 I HN 0.765 nan 8.210 nan 0.000 0.543 37 T N -0.441 113.990 114.554 -0.205 0.000 3.004 37 T HA 0.191 4.543 4.350 0.005 0.000 0.266 37 T C 1.076 175.700 174.700 -0.126 0.000 0.986 37 T CA -0.251 61.767 62.100 -0.137 0.000 0.902 37 T CB 0.122 68.951 68.868 -0.065 0.000 1.118 37 T HN 0.445 nan 8.240 nan 0.000 0.522 38 E N 1.271 121.358 120.200 -0.188 0.000 2.285 38 E HA 0.293 4.646 4.350 0.005 0.000 0.194 38 E C 0.157 176.819 176.600 0.104 0.000 0.997 38 E CA 0.637 57.025 56.400 -0.020 0.000 0.845 38 E CB -0.041 29.713 29.700 0.089 0.000 0.782 38 E HN 0.851 nan 8.360 nan 0.000 0.491 39 F N -2.712 117.264 119.950 0.043 0.000 2.789 39 F HA 0.457 4.987 4.527 0.004 0.000 0.319 39 F C -1.005 174.817 175.800 0.035 0.000 1.168 39 F CA -1.846 56.178 58.000 0.041 0.000 0.934 39 F CB 0.714 39.743 39.000 0.049 0.000 1.375 39 F HN -0.406 nan 8.300 nan 0.000 0.480 40 D N 0.940 121.540 120.400 0.333 0.000 2.371 40 D HA 0.364 5.006 4.640 0.005 0.000 0.256 40 D C 0.411 176.849 176.300 0.230 0.000 1.193 40 D CA 0.146 54.258 54.000 0.187 0.000 0.881 40 D CB 1.615 42.502 40.800 0.145 0.000 1.143 40 D HN 0.782 nan 8.370 nan 0.000 0.473 41 V N 1.188 121.157 119.914 0.093 0.000 3.252 41 V HA 0.139 4.262 4.120 0.005 0.000 0.320 41 V C 1.433 177.559 176.094 0.053 0.000 1.459 41 V CA 0.441 62.796 62.300 0.091 0.000 1.095 41 V CB -0.317 31.515 31.823 0.015 0.000 0.997 41 V HN 0.475 nan 8.190 nan 0.000 0.469 42 S N 1.631 117.358 115.700 0.045 0.000 2.469 42 S HA -0.182 4.290 4.470 0.005 0.000 0.238 42 S C 1.284 175.903 174.600 0.032 0.000 0.998 42 S CA 1.491 59.709 58.200 0.029 0.000 0.957 42 S CB -0.509 62.707 63.200 0.026 0.000 0.764 42 S HN 0.838 nan 8.310 nan 0.000 0.514 43 D N 0.477 120.904 120.400 0.045 0.000 2.395 43 D HA 0.241 4.884 4.640 0.005 0.000 0.213 43 D C 0.220 176.546 176.300 0.042 0.000 1.110 43 D CA -0.300 53.723 54.000 0.039 0.000 0.835 43 D CB -0.274 40.549 40.800 0.039 0.000 0.965 43 D HN 0.397 nan 8.370 nan 0.000 0.505 44 L N 0.913 122.165 121.223 0.049 0.000 2.331 44 L HA 0.308 4.651 4.340 0.005 0.000 0.275 44 L C 1.559 178.448 176.870 0.033 0.000 1.022 44 L CA -0.648 54.223 54.840 0.050 0.000 0.812 44 L CB 1.993 44.098 42.059 0.077 0.000 1.257 44 L HN -0.096 nan 8.230 nan 0.000 0.435 45 S N -0.561 115.155 115.700 0.026 0.000 2.436 45 S HA -0.059 4.414 4.470 0.005 0.000 0.228 45 S C 0.622 175.228 174.600 0.010 0.000 1.014 45 S CA -0.265 57.944 58.200 0.015 0.000 0.950 45 S CB -0.038 63.169 63.200 0.010 0.000 0.784 45 S HN 0.605 nan 8.310 nan 0.000 0.504 46 C N 2.175 121.484 119.300 0.014 0.000 2.281 46 C HA 0.583 5.046 4.460 0.005 0.000 0.325 46 C C 0.513 175.515 174.990 0.020 0.000 1.282 46 C CA -0.498 58.524 59.018 0.007 0.000 1.640 46 C CB 0.517 28.252 27.740 -0.009 0.000 2.288 46 C HN 0.629 nan 8.230 nan 0.000 0.507 47 Q N 4.960 124.763 119.800 0.005 0.000 2.135 47 Q HA 0.324 4.667 4.340 0.005 0.000 0.222 47 Q C -0.085 175.899 176.000 -0.027 0.000 0.808 47 Q CA 0.053 55.851 55.803 -0.009 0.000 1.049 47 Q CB 0.494 29.225 28.738 -0.012 0.000 1.168 47 Q HN 0.896 nan 8.270 nan 0.000 0.483 48 I N -3.397 117.166 120.570 -0.011 0.000 2.934 48 I HA 0.984 5.157 4.170 0.005 0.000 0.306 48 I C -1.199 174.924 176.117 0.009 0.000 1.110 48 I CA -1.273 60.021 61.300 -0.010 0.000 1.019 48 I CB 2.194 40.193 38.000 -0.003 0.000 1.227 48 I HN -0.134 nan 8.210 nan 0.000 0.434 49 A N 2.827 125.655 122.820 0.014 0.000 2.601 49 A HA 0.845 5.168 4.320 0.005 0.000 0.291 49 A C -1.253 176.354 177.584 0.038 0.000 1.075 49 A CA -0.462 51.599 52.037 0.040 0.000 0.671 49 A CB 1.297 20.332 19.000 0.059 0.000 1.277 49 A HN 1.339 nan 8.150 nan 0.000 0.417 50 A N 1.448 124.299 122.820 0.051 0.000 2.316 50 A HA 0.633 4.956 4.320 0.005 0.000 0.311 50 A C 0.134 177.739 177.584 0.035 0.000 1.339 50 A CA -0.359 51.703 52.037 0.042 0.000 0.960 50 A CB -0.088 18.942 19.000 0.050 0.000 1.152 50 A HN 0.610 nan 8.150 nan 0.000 0.547 51 R N 2.414 122.931 120.500 0.028 0.000 2.514 51 R HA 0.441 4.784 4.340 0.005 0.000 0.301 51 R C -0.699 175.606 176.300 0.008 0.000 0.962 51 R CA -0.728 55.388 56.100 0.027 0.000 0.882 51 R CB 1.696 32.022 30.300 0.043 0.000 1.143 51 R HN 0.691 nan 8.270 nan 0.000 0.452 52 I N 4.728 125.282 120.570 -0.026 0.000 2.683 52 I HA 0.005 4.177 4.170 0.005 0.000 0.286 52 I C -1.609 174.535 176.117 0.045 0.000 1.175 52 I CA -1.355 59.915 61.300 -0.051 0.000 1.429 52 I CB 0.289 38.169 38.000 -0.201 0.000 1.371 52 I HN 0.218 nan 8.210 nan 0.000 0.569 53 P HA 0.135 nan 4.420 nan 0.000 0.275 53 P C -0.450 176.930 177.300 0.133 0.000 1.276 53 P CA -0.062 63.087 63.100 0.082 0.000 0.782 53 P CB 0.862 32.599 31.700 0.062 0.000 0.851 54 V N 3.708 123.703 119.914 0.135 0.000 2.607 54 V HA 0.732 4.855 4.120 0.005 0.000 0.289 54 V C 1.074 177.216 176.094 0.080 0.000 1.053 54 V CA 0.821 63.212 62.300 0.152 0.000 0.996 54 V CB 1.003 32.916 31.823 0.150 0.000 0.995 54 V HN 0.984 nan 8.190 nan 0.000 0.476 55 G N 3.177 112.007 108.800 0.048 0.000 2.393 55 G HA2 0.230 4.193 3.960 0.005 0.000 0.264 55 G HA3 0.230 4.193 3.960 0.005 0.000 0.264 55 G C -0.352 174.538 174.900 -0.016 0.000 1.221 55 G CA 0.259 45.368 45.100 0.014 0.000 0.912 55 G HN 0.599 nan 8.290 nan 0.000 0.483 56 D N -0.699 119.690 120.400 -0.017 0.000 2.340 56 D HA 0.349 4.992 4.640 0.005 0.000 0.220 56 D C 1.641 177.921 176.300 -0.032 0.000 1.039 56 D CA 1.204 55.185 54.000 -0.031 0.000 0.866 56 D CB 0.190 40.974 40.800 -0.025 0.000 0.913 56 D HN 1.969 nan 8.370 nan 0.000 0.523 57 G N -0.117 108.673 108.800 -0.017 0.000 2.194 57 G HA2 -0.248 3.714 3.960 0.005 0.000 0.236 57 G HA3 -0.248 3.714 3.960 0.005 0.000 0.236 57 G C 0.517 175.407 174.900 -0.016 0.000 0.987 57 G CA 0.377 45.477 45.100 -0.000 0.000 0.635 57 G HN 0.791 nan 8.290 nan 0.000 0.520 58 T N -1.982 112.552 114.554 -0.034 0.000 2.874 58 T HA 0.491 4.844 4.350 0.005 0.000 0.281 58 T C 0.742 175.379 174.700 -0.105 0.000 0.994 58 T CA 0.574 62.636 62.100 -0.063 0.000 1.015 58 T CB 0.844 69.684 68.868 -0.047 0.000 1.028 58 T HN 0.928 nan 8.240 nan 0.000 0.523 59 N N 0.271 118.866 118.700 -0.175 0.000 2.710 59 N HA -0.194 4.549 4.740 0.005 0.000 0.249 59 N C 0.836 176.178 175.510 -0.280 0.000 1.059 59 N CA 0.588 53.496 53.050 -0.236 0.000 0.720 59 N CB -1.537 36.884 38.487 -0.110 0.000 0.983 59 N HN 1.432 nan 8.380 nan 0.000 0.544 60 G N -1.507 107.080 108.800 -0.355 0.000 2.143 60 G HA2 -0.351 3.611 3.960 0.005 0.000 0.249 60 G HA3 -0.351 3.611 3.960 0.005 0.000 0.249 60 G C 0.335 175.226 174.900 -0.016 0.000 0.981 60 G CA 0.650 45.618 45.100 -0.220 0.000 0.665 60 G HN 0.845 nan 8.290 nan 0.000 0.528 61 T N -2.324 112.228 114.554 -0.004 0.000 2.847 61 T HA 0.572 4.924 4.350 0.005 0.000 0.279 61 T C -0.181 174.611 174.700 0.152 0.000 0.984 61 T CA -0.342 61.800 62.100 0.071 0.000 0.988 61 T CB 2.197 71.091 68.868 0.043 0.000 1.040 61 T HN 1.117 nan 8.240 nan 0.000 0.528 62 Y N 1.569 121.897 120.300 0.048 0.000 2.328 62 Y HA 0.534 5.087 4.550 0.005 0.000 0.337 62 Y C -0.697 175.267 175.900 0.107 0.000 0.966 62 Y CA -1.556 56.597 58.100 0.087 0.000 1.136 62 Y CB 1.161 39.659 38.460 0.064 0.000 1.170 62 Y HN 0.759 nan 8.280 nan 0.000 0.470 63 N N 4.800 123.288 118.700 -0.354 0.000 2.626 63 N HA 0.330 5.073 4.740 0.005 0.000 0.242 63 N C 0.426 175.640 175.510 -0.492 0.000 1.005 63 N CA 0.361 53.180 53.050 -0.385 0.000 0.905 63 N CB 1.370 39.754 38.487 -0.171 0.000 1.128 63 N HN 0.886 nan 8.380 nan 0.000 0.512 64 A N 2.905 125.312 122.820 -0.688 0.000 1.986 64 A HA -0.186 4.137 4.320 0.005 0.000 0.220 64 A C 1.401 178.940 177.584 -0.075 0.000 1.171 64 A CA 1.630 53.480 52.037 -0.312 0.000 0.640 64 A CB -0.228 18.710 19.000 -0.102 0.000 0.811 64 A HN 0.661 nan 8.150 nan 0.000 0.451 65 D N -0.209 120.116 120.400 -0.125 0.000 2.309 65 D HA -0.063 4.580 4.640 0.005 0.000 0.212 65 D C 1.611 177.835 176.300 -0.126 0.000 0.968 65 D CA 0.697 54.641 54.000 -0.093 0.000 0.882 65 D CB -0.221 40.528 40.800 -0.086 0.000 0.918 65 D HN 0.519 nan 8.370 nan 0.000 0.503 66 L N -0.199 120.886 121.223 -0.230 0.000 2.492 66 L HA -0.014 4.328 4.340 0.005 0.000 0.223 66 L C 1.707 178.299 176.870 -0.462 0.000 1.132 66 L CA 0.672 55.289 54.840 -0.371 0.000 0.850 66 L CB -0.069 41.690 42.059 -0.499 0.000 0.966 66 L HN 0.163 nan 8.230 nan 0.000 0.454 67 H N -1.858 117.217 119.070 0.007 0.000 2.788 67 H HA 0.342 4.901 4.556 0.005 0.000 0.262 67 H C 0.341 175.687 175.328 0.030 0.000 0.968 67 H CA 0.175 56.257 56.048 0.056 0.000 1.218 67 H CB 1.479 31.312 29.762 0.117 0.000 1.443 67 H HN 0.169 nan 8.280 nan 0.000 0.478 68 M N 1.336 120.988 119.600 0.086 0.000 2.322 68 M HA 0.181 4.664 4.480 0.005 0.000 0.285 68 M C -1.257 175.035 176.300 -0.014 0.000 1.119 68 M CA -0.363 54.954 55.300 0.028 0.000 0.953 68 M CB 2.773 35.380 32.600 0.013 0.000 1.701 68 M HN -0.038 nan 8.290 nan 0.000 0.479 69 E N 1.396 121.580 120.200 -0.026 0.000 2.481 69 E HA -0.015 4.338 4.350 0.005 0.000 0.263 69 E C 0.577 177.150 176.600 -0.044 0.000 0.992 69 E CA 0.101 56.478 56.400 -0.037 0.000 0.938 69 E CB 0.762 30.440 29.700 -0.037 0.000 0.933 69 E HN 0.675 nan 8.360 nan 0.000 0.453 70 S N 2.493 118.168 115.700 -0.042 0.000 2.372 70 S HA -0.270 4.202 4.470 0.005 0.000 0.227 70 S C 1.769 176.340 174.600 -0.049 0.000 1.044 70 S CA 2.047 60.223 58.200 -0.040 0.000 1.050 70 S CB -0.132 63.049 63.200 -0.032 0.000 0.901 70 S HN 0.593 nan 8.310 nan 0.000 0.447 71 K N 0.675 121.044 120.400 -0.051 0.000 2.148 71 K HA -0.042 4.281 4.320 0.005 0.000 0.204 71 K C 1.559 178.099 176.600 -0.099 0.000 1.050 71 K CA 1.309 57.559 56.287 -0.062 0.000 0.942 71 K CB -0.141 32.327 32.500 -0.053 0.000 0.724 71 K HN 0.195 nan 8.250 nan 0.000 0.446 72 E N 1.566 121.708 120.200 -0.097 0.000 2.107 72 E HA -0.128 4.225 4.350 0.005 0.000 0.191 72 E C 2.124 178.636 176.600 -0.147 0.000 0.982 72 E CA 1.018 57.342 56.400 -0.126 0.000 0.809 72 E CB -0.085 29.573 29.700 -0.071 0.000 0.756 72 E HN 0.508 nan 8.360 nan 0.000 0.459 73 Q N 0.434 120.165 119.800 -0.115 0.000 2.181 73 Q HA -0.113 4.230 4.340 0.005 0.000 0.205 73 Q C 2.048 177.979 176.000 -0.115 0.000 0.980 73 Q CA 1.069 56.799 55.803 -0.121 0.000 0.862 73 Q CB -0.154 28.539 28.738 -0.074 0.000 0.905 73 Q HN 0.169 nan 8.270 nan 0.000 0.429 74 R N 0.479 120.922 120.500 -0.094 0.000 2.285 74 R HA -0.058 4.285 4.340 0.005 0.000 0.213 74 R C 1.378 177.635 176.300 -0.072 0.000 1.068 74 R CA 0.738 56.799 56.100 -0.066 0.000 1.004 74 R CB 0.050 30.323 30.300 -0.045 0.000 0.873 74 R HN 0.166 nan 8.270 nan 0.000 0.467 75 K N 0.470 120.786 120.400 -0.141 0.000 2.404 75 K HA 0.069 4.391 4.320 0.005 0.000 0.194 75 K C 0.440 176.991 176.600 -0.081 0.000 1.023 75 K CA 0.203 56.402 56.287 -0.146 0.000 1.094 75 K CB 0.830 33.072 32.500 -0.429 0.000 0.841 75 K HN 0.008 nan 8.250 nan 0.000 0.523 76 V N -2.165 117.661 119.914 -0.146 0.000 3.078 76 V HA 0.421 4.543 4.120 0.005 0.000 0.311 76 V C -1.128 174.861 176.094 -0.176 0.000 1.138 76 V CA -1.370 60.804 62.300 -0.210 0.000 1.007 76 V CB 2.049 33.595 31.823 -0.461 0.000 1.045 76 V HN -0.181 nan 8.190 nan 0.000 0.432 77 D N 1.527 121.827 120.400 -0.166 0.000 2.339 77 D HA 0.636 5.278 4.640 0.005 0.000 0.245 77 D C 1.209 177.362 176.300 -0.247 0.000 1.115 77 D CA 0.623 54.578 54.000 -0.076 0.000 0.917 77 D CB 1.821 42.739 40.800 0.198 0.000 1.192 77 D HN 0.934 nan 8.370 nan 0.000 0.428 78 A N 1.756 124.470 122.820 -0.176 0.000 2.024 78 A HA -0.181 4.142 4.320 0.005 0.000 0.220 78 A C 1.862 179.094 177.584 -0.587 0.000 1.164 78 A CA 1.328 53.116 52.037 -0.415 0.000 0.643 78 A CB -1.051 17.687 19.000 -0.436 0.000 0.806 78 A HN 0.703 nan 8.150 nan 0.000 0.451 79 F N -0.573 119.179 119.950 -0.331 0.000 2.216 79 F HA -0.106 4.424 4.527 0.005 0.000 0.300 79 F C 1.698 177.421 175.800 -0.129 0.000 1.085 79 F CA 1.243 59.138 58.000 -0.175 0.000 1.326 79 F CB -0.552 38.421 39.000 -0.045 0.000 1.027 79 F HN 0.151 nan 8.300 nan 0.000 0.497 80 I N 0.503 120.488 120.570 -0.974 0.000 2.286 80 I HA -0.208 3.965 4.170 0.005 0.000 0.245 80 I C 2.407 178.302 176.117 -0.370 0.000 1.104 80 I CA 0.973 61.829 61.300 -0.739 0.000 1.397 80 I CB -0.469 36.979 38.000 -0.920 0.000 1.072 80 I HN 0.085 nan 8.210 nan 0.000 0.417 81 V N 0.386 120.088 119.914 -0.352 0.000 2.287 81 V HA -0.317 3.806 4.120 0.005 0.000 0.248 81 V C 2.365 178.483 176.094 0.040 0.000 1.053 81 V CA 1.893 64.105 62.300 -0.147 0.000 1.027 81 V CB -1.007 30.750 31.823 -0.111 0.000 0.646 81 V HN 0.279 nan 8.190 nan 0.000 0.447 82 Y N 0.956 121.232 120.300 -0.041 0.000 2.151 82 Y HA -0.210 4.343 4.550 0.005 0.000 0.284 82 Y C 2.611 178.467 175.900 -0.074 0.000 1.166 82 Y CA 0.909 58.954 58.100 -0.092 0.000 1.163 82 Y CB -1.524 36.877 38.460 -0.099 0.000 0.974 82 Y HN 0.224 nan 8.280 nan 0.000 0.511 83 A N 0.050 122.935 122.820 0.108 0.000 1.898 83 A HA -0.134 4.189 4.320 0.005 0.000 0.216 83 A C 2.383 180.008 177.584 0.068 0.000 1.181 83 A CA 1.577 53.657 52.037 0.072 0.000 0.620 83 A CB -1.052 17.988 19.000 0.066 0.000 0.819 83 A HN 0.430 nan 8.150 nan 0.000 0.442 84 I N -0.257 120.353 120.570 0.067 0.000 2.179 84 I HA -0.290 3.883 4.170 0.005 0.000 0.242 84 I C 2.995 179.185 176.117 0.122 0.000 1.088 84 I CA 1.083 62.459 61.300 0.126 0.000 1.357 84 I CB -0.344 37.726 38.000 0.117 0.000 1.051 84 I HN 0.364 nan 8.210 nan 0.000 0.409 85 A N 0.688 123.513 122.820 0.008 0.000 1.902 85 A HA -0.186 4.137 4.320 0.005 0.000 0.217 85 A C 2.514 180.036 177.584 -0.103 0.000 1.181 85 A CA 1.980 53.852 52.037 -0.275 0.000 0.623 85 A CB -0.855 17.873 19.000 -0.453 0.000 0.818 85 A HN 0.445 nan 8.150 nan 0.000 0.443 86 A N -0.405 122.389 122.820 -0.043 0.000 1.930 86 A HA 0.245 4.568 4.320 0.005 0.000 0.217 86 A C 2.461 180.045 177.584 0.001 0.000 1.175 86 A CA 1.839 53.859 52.037 -0.029 0.000 0.627 86 A CB -0.863 18.112 19.000 -0.042 0.000 0.815 86 A HN 0.992 nan 8.150 nan 0.000 0.443 87 A N 0.236 123.076 122.820 0.033 0.000 1.898 87 A HA -0.156 4.166 4.320 0.005 0.000 0.216 87 A C 1.750 179.341 177.584 0.011 0.000 1.181 87 A CA 1.777 53.827 52.037 0.021 0.000 0.620 87 A CB -0.599 18.445 19.000 0.074 0.000 0.819 87 A HN 0.430 nan 8.150 nan 0.000 0.442 88 D N -0.187 120.305 120.400 0.153 0.000 2.133 88 D HA -0.207 4.436 4.640 0.005 0.000 0.192 88 D C 2.170 178.573 176.300 0.172 0.000 1.001 88 D CA 1.789 55.944 54.000 0.258 0.000 0.844 88 D CB -0.443 40.603 40.800 0.411 0.000 0.944 88 D HN 0.650 nan 8.370 nan 0.000 0.447 89 Q N 0.142 120.018 119.800 0.126 0.000 2.020 89 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 89 Q C 2.303 178.330 176.000 0.046 0.000 0.982 89 Q CA 1.444 57.309 55.803 0.103 0.000 0.838 89 Q CB -0.169 28.614 28.738 0.075 0.000 0.899 89 Q HN 0.247 nan 8.270 nan 0.000 0.423 90 A N 1.004 123.817 122.820 -0.011 0.000 1.883 90 A HA -0.191 4.132 4.320 0.005 0.000 0.217 90 A C 2.101 179.628 177.584 -0.095 0.000 1.186 90 A CA 1.279 53.284 52.037 -0.053 0.000 0.624 90 A CB -0.836 18.118 19.000 -0.076 0.000 0.822 90 A HN 0.298 nan 8.150 nan 0.000 0.444 91 L N -0.930 120.174 121.223 -0.198 0.000 2.046 91 L HA -0.211 4.132 4.340 0.005 0.000 0.208 91 L C 3.129 179.750 176.870 -0.414 0.000 1.077 91 L CA 1.101 55.683 54.840 -0.430 0.000 0.747 91 L CB -0.568 41.015 42.059 -0.794 0.000 0.896 91 L HN 0.467 nan 8.230 nan 0.000 0.432 92 A N -0.266 122.514 122.820 -0.066 0.000 1.902 92 A HA -0.284 4.039 4.320 0.005 0.000 0.217 92 A C 1.980 179.642 177.584 0.129 0.000 1.181 92 A CA 2.105 54.277 52.037 0.225 0.000 0.623 92 A CB -0.605 18.579 19.000 0.307 0.000 0.818 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 D N -0.255 120.192 120.400 0.078 0.000 2.178 93 D HA 0.011 4.654 4.640 0.005 0.000 0.201 93 D C 1.805 178.151 176.300 0.077 0.000 0.980 93 D CA 1.417 55.474 54.000 0.094 0.000 0.842 93 D CB -0.148 40.714 40.800 0.104 0.000 0.948 93 D HN 0.337 nan 8.370 nan 0.000 0.472 94 A N -0.104 122.734 122.820 0.030 0.000 2.218 94 A HA 0.101 4.424 4.320 0.005 0.000 0.209 94 A C 0.462 178.085 177.584 0.064 0.000 1.168 94 A CA 0.409 52.461 52.037 0.025 0.000 0.804 94 A CB -0.284 18.707 19.000 -0.014 0.000 0.834 94 A HN 0.299 nan 8.150 nan 0.000 0.482 95 E N -1.585 118.653 120.200 0.063 0.000 2.252 95 E HA -0.203 4.150 4.350 0.005 0.000 0.218 95 E C -0.647 176.056 176.600 0.172 0.000 1.253 95 E CA 0.627 57.114 56.400 0.145 0.000 0.705 95 E CB -1.547 28.250 29.700 0.161 0.000 1.172 95 E HN 0.788 nan 8.360 nan 0.000 0.369 96 W N 1.542 122.632 121.300 -0.352 0.000 2.453 96 W HA 0.450 5.113 4.660 0.005 0.000 0.310 96 W C -1.550 174.606 176.519 -0.606 0.000 1.000 96 W CA -0.822 56.336 57.345 -0.312 0.000 1.367 96 W CB 0.557 29.875 29.460 -0.237 0.000 1.269 96 W HN 0.036 nan 8.180 nan 0.000 0.418 97 F N 6.978 126.668 119.950 -0.433 0.000 2.564 97 F HA 0.274 4.804 4.527 0.005 0.000 0.368 97 F C -1.777 173.708 175.800 -0.524 0.000 1.127 97 F CA -2.061 55.723 58.000 -0.360 0.000 1.170 97 F CB 0.690 39.619 39.000 -0.118 0.000 1.397 97 F HN 0.022 nan 8.300 nan 0.000 0.493 98 P HA 0.145 nan 4.420 nan 0.000 0.271 98 P C -0.068 177.116 177.300 -0.193 0.000 1.220 98 P CA -0.155 62.607 63.100 -0.563 0.000 0.768 98 P CB 1.816 33.254 31.700 -0.436 0.000 0.848 99 K N 0.563 120.873 120.400 -0.151 0.000 2.380 99 K HA 0.090 4.413 4.320 0.005 0.000 0.200 99 K C 1.118 177.697 176.600 -0.035 0.000 1.201 99 K CA 0.494 56.744 56.287 -0.062 0.000 0.916 99 K CB -0.548 31.920 32.500 -0.052 0.000 1.187 99 K HN 0.597 nan 8.250 nan 0.000 0.498 100 S N 1.876 117.555 115.700 -0.035 0.000 2.593 100 S HA 0.074 4.546 4.470 0.005 0.000 0.269 100 S C 0.761 175.370 174.600 0.015 0.000 1.334 100 S CA -0.336 57.863 58.200 -0.002 0.000 1.015 100 S CB 0.966 64.173 63.200 0.011 0.000 0.912 100 S HN 0.019 nan 8.310 nan 0.000 0.541 101 D N 1.087 121.501 120.400 0.023 0.000 2.106 101 D HA -0.179 4.464 4.640 0.005 0.000 0.191 101 D C 1.812 178.143 176.300 0.050 0.000 0.997 101 D CA 1.957 55.976 54.000 0.032 0.000 0.834 101 D CB -0.507 40.309 40.800 0.027 0.000 0.956 101 D HN 0.925 nan 8.370 nan 0.000 0.448 102 E N 0.583 120.818 120.200 0.059 0.000 2.049 102 E HA -0.223 4.130 4.350 0.005 0.000 0.198 102 E C 1.359 178.037 176.600 0.131 0.000 1.007 102 E CA 1.631 58.082 56.400 0.085 0.000 0.809 102 E CB 0.102 29.854 29.700 0.087 0.000 0.749 102 E HN 0.106 nan 8.360 nan 0.000 0.450 103 D N 0.074 120.559 120.400 0.142 0.000 2.144 103 D HA -0.139 4.504 4.640 0.005 0.000 0.200 103 D C 2.062 178.479 176.300 0.194 0.000 0.978 103 D CA 0.968 55.106 54.000 0.229 0.000 0.833 103 D CB -0.212 40.637 40.800 0.082 0.000 0.961 103 D HN 0.373 nan 8.370 nan 0.000 0.470 104 Q N -0.121 119.735 119.800 0.094 0.000 2.083 104 Q HA 0.006 4.349 4.340 0.005 0.000 0.198 104 Q C 2.373 178.432 176.000 0.097 0.000 0.969 104 Q CA 0.540 56.393 55.803 0.084 0.000 0.838 104 Q CB 0.104 28.871 28.738 0.047 0.000 0.900 104 Q HN 0.304 nan 8.270 nan 0.000 0.436 105 I N 0.513 121.133 120.570 0.084 0.000 2.493 105 I HA -0.230 3.943 4.170 0.005 0.000 0.254 105 I C 2.272 178.430 176.117 0.070 0.000 1.160 105 I CA 0.691 62.031 61.300 0.067 0.000 1.445 105 I CB -0.081 37.950 38.000 0.053 0.000 1.086 105 I HN 0.394 nan 8.210 nan 0.000 0.433 106 C N -1.250 118.107 119.300 0.095 0.000 2.754 106 C HA 0.254 4.717 4.460 0.005 0.000 0.276 106 C C 0.914 175.934 174.990 0.050 0.000 1.264 106 C CA -0.514 58.540 59.018 0.060 0.000 1.700 106 C CB -1.799 25.974 27.740 0.056 0.000 1.885 106 C HN 0.198 nan 8.230 nan 0.000 0.607 107 T N 1.607 116.231 114.554 0.118 0.000 2.772 107 T HA 0.641 4.994 4.350 0.005 0.000 0.288 107 T C 0.460 175.214 174.700 0.090 0.000 0.994 107 T CA 0.198 62.378 62.100 0.133 0.000 0.951 107 T CB 1.418 70.484 68.868 0.331 0.000 0.933 107 T HN 0.641 nan 8.240 nan 0.000 0.447 108 G N 1.281 110.109 108.800 0.047 0.000 2.820 108 G HA2 0.747 4.710 3.960 0.005 0.000 0.291 108 G HA3 0.747 4.710 3.960 0.005 0.000 0.291 108 G C -1.328 173.600 174.900 0.047 0.000 1.323 108 G CA -0.757 44.371 45.100 0.048 0.000 1.055 108 G HN 0.655 nan 8.290 nan 0.000 0.520 109 V N 0.023 119.971 119.914 0.057 0.000 2.668 109 V HA 0.503 4.625 4.120 0.005 0.000 0.304 109 V C -0.849 175.281 176.094 0.060 0.000 1.071 109 V CA -0.487 61.846 62.300 0.055 0.000 0.894 109 V CB 1.787 33.656 31.823 0.077 0.000 1.008 109 V HN 0.648 nan 8.190 nan 0.000 0.425 110 L N 6.279 127.520 121.223 0.031 0.000 2.485 110 L HA 0.649 4.992 4.340 0.005 0.000 0.260 110 L C -1.426 175.441 176.870 -0.005 0.000 0.998 110 L CA -0.095 54.752 54.840 0.011 0.000 0.883 110 L CB 0.819 42.864 42.059 -0.023 0.000 1.196 110 L HN 0.606 nan 8.230 nan 0.000 0.443 111 I N 3.364 123.948 120.570 0.023 0.000 2.436 111 I HA 0.575 4.748 4.170 0.005 0.000 0.289 111 I C 0.510 176.654 176.117 0.044 0.000 1.010 111 I CA -0.520 60.801 61.300 0.035 0.000 1.098 111 I CB 2.025 40.067 38.000 0.069 0.000 1.266 111 I HN 0.520 nan 8.210 nan 0.000 0.434 112 G N 2.840 111.658 108.800 0.030 0.000 2.537 112 G HA2 0.696 4.658 3.960 0.005 0.000 0.323 112 G HA3 0.696 4.658 3.960 0.005 0.000 0.323 112 G C -1.330 173.596 174.900 0.044 0.000 1.207 112 G CA -0.467 44.650 45.100 0.028 0.000 0.976 112 G HN 0.493 nan 8.290 nan 0.000 0.487 113 S N -2.020 113.684 115.700 0.006 0.000 2.537 113 S HA 0.582 5.055 4.470 0.005 0.000 0.270 113 S C 0.994 175.558 174.600 -0.059 0.000 1.142 113 S CA 0.306 58.479 58.200 -0.044 0.000 0.870 113 S CB 1.428 64.525 63.200 -0.173 0.000 1.112 113 S HN 1.081 nan 8.310 nan 0.000 0.466 114 G N 1.878 110.654 108.800 -0.040 0.000 2.411 114 G HA2 0.135 4.098 3.960 0.005 0.000 0.213 114 G HA3 0.135 4.098 3.960 0.005 0.000 0.213 114 G C 0.876 175.761 174.900 -0.025 0.000 1.166 114 G CA 0.652 45.756 45.100 0.006 0.000 0.802 114 G HN 0.665 nan 8.290 nan 0.000 0.533 115 I N -0.971 119.545 120.570 -0.089 0.000 4.338 115 I HA 0.274 4.447 4.170 0.005 0.000 0.315 115 I C 1.819 177.780 176.117 -0.260 0.000 1.262 115 I CA 0.454 61.690 61.300 -0.107 0.000 1.298 115 I CB 0.546 38.535 38.000 -0.018 0.000 1.257 115 I HN 0.351 nan 8.210 nan 0.000 0.444 116 G N 1.678 110.163 108.800 -0.524 0.000 2.556 116 G HA2 -0.310 3.653 3.960 0.005 0.000 0.283 116 G HA3 -0.310 3.653 3.960 0.005 0.000 0.283 116 G C 0.757 175.230 174.900 -0.712 0.000 1.177 116 G CA -0.002 44.425 45.100 -1.123 0.000 0.978 116 G HN 0.520 nan 8.290 nan 0.000 0.554 117 G N -0.047 108.571 108.800 -0.302 0.000 3.639 117 G HA2 0.478 4.441 3.960 0.005 0.000 0.279 117 G HA3 0.478 4.441 3.960 0.005 0.000 0.279 117 G C 1.286 176.203 174.900 0.029 0.000 1.312 117 G CA 0.721 45.871 45.100 0.083 0.000 1.355 117 G HN 0.893 nan 8.290 nan 0.000 0.595 118 I N -0.573 119.983 120.570 -0.023 0.000 2.163 118 I HA -0.186 3.987 4.170 0.005 0.000 0.243 118 I C 2.503 178.620 176.117 0.000 0.000 1.085 118 I CA 1.684 62.975 61.300 -0.015 0.000 1.347 118 I CB 0.132 38.116 38.000 -0.026 0.000 1.044 118 I HN 0.450 nan 8.210 nan 0.000 0.408 119 E N 0.304 120.512 120.200 0.013 0.000 2.058 119 E HA -0.238 4.115 4.350 0.005 0.000 0.194 119 E C 2.085 178.694 176.600 0.016 0.000 0.997 119 E CA 1.504 57.905 56.400 0.001 0.000 0.801 119 E CB -0.359 29.343 29.700 0.003 0.000 0.746 119 E HN 0.652 nan 8.360 nan 0.000 0.450 120 G N 0.726 109.568 108.800 0.071 0.000 2.422 120 G HA2 -0.192 3.771 3.960 0.005 0.000 0.218 120 G HA3 -0.192 3.771 3.960 0.005 0.000 0.218 120 G C 1.554 176.570 174.900 0.193 0.000 1.140 120 G CA 0.620 45.796 45.100 0.127 0.000 0.775 120 G HN 0.237 nan 8.290 nan 0.000 0.545 121 I N 0.338 121.012 120.570 0.174 0.000 2.252 121 I HA -0.143 4.029 4.170 0.005 0.000 0.245 121 I C 2.732 178.839 176.117 -0.016 0.000 1.102 121 I CA 0.469 61.896 61.300 0.212 0.000 1.385 121 I CB -0.216 37.865 38.000 0.136 0.000 1.064 121 I HN 0.015 nan 8.210 nan 0.000 0.414 122 V N 0.596 120.435 119.914 -0.125 0.000 2.295 122 V HA -0.232 3.891 4.120 0.005 0.000 0.246 122 V C 2.502 178.223 176.094 -0.622 0.000 1.049 122 V CA 1.707 63.785 62.300 -0.370 0.000 1.024 122 V CB -0.587 31.059 31.823 -0.294 0.000 0.648 122 V HN 0.389 nan 8.190 nan 0.000 0.447 123 E N 0.305 120.323 120.200 -0.302 0.000 2.110 123 E HA -0.151 4.202 4.350 0.005 0.000 0.193 123 E C 2.324 178.831 176.600 -0.155 0.000 0.988 123 E CA 1.458 57.760 56.400 -0.164 0.000 0.804 123 E CB -0.486 29.213 29.700 -0.001 0.000 0.745 123 E HN 0.579 nan 8.360 nan 0.000 0.458 124 A N 0.976 123.680 122.820 -0.193 0.000 1.930 124 A HA -0.026 4.297 4.320 0.005 0.000 0.217 124 A C 2.469 179.867 177.584 -0.309 0.000 1.175 124 A CA 1.649 53.483 52.037 -0.337 0.000 0.627 124 A CB -0.922 17.589 19.000 -0.815 0.000 0.815 124 A HN 0.324 nan 8.150 nan 0.000 0.443 125 G N -1.292 107.330 108.800 -0.298 0.000 2.442 125 G HA2 -0.211 3.751 3.960 0.005 0.000 0.219 125 G HA3 -0.211 3.751 3.960 0.005 0.000 0.219 125 G C 1.415 176.258 174.900 -0.095 0.000 1.141 125 G CA 1.251 46.216 45.100 -0.224 0.000 0.763 125 G HN 0.509 nan 8.290 nan 0.000 0.554 126 Y N 1.338 121.600 120.300 -0.063 0.000 2.200 126 Y HA -0.027 4.526 4.550 0.004 0.000 0.290 126 Y C 3.250 179.117 175.900 -0.056 0.000 1.137 126 Y CA 1.024 59.095 58.100 -0.048 0.000 1.163 126 Y CB -1.186 37.253 38.460 -0.036 0.000 0.988 126 Y HN 0.102 nan 8.280 nan 0.000 0.518 127 T N 0.916 115.516 114.554 0.077 0.000 2.684 127 T HA -0.203 4.150 4.350 0.005 0.000 0.267 127 T C 2.040 176.728 174.700 -0.020 0.000 1.036 127 T CA 1.542 63.647 62.100 0.008 0.000 1.148 127 T CB -0.715 68.126 68.868 -0.045 0.000 0.863 127 T HN 0.175 nan 8.240 nan 0.000 0.436 128 L N 1.197 122.386 121.223 -0.057 0.000 2.046 128 L HA 0.030 4.372 4.340 0.005 0.000 0.208 128 L C 2.452 179.310 176.870 -0.020 0.000 1.077 128 L CA 1.805 56.608 54.840 -0.060 0.000 0.747 128 L CB -0.552 41.451 42.059 -0.093 0.000 0.896 128 L HN 0.079 nan 8.230 nan 0.000 0.432 129 R N -1.047 119.458 120.500 0.009 0.000 2.075 129 R HA -0.101 4.242 4.340 0.005 0.000 0.226 129 R C 1.660 177.970 176.300 0.017 0.000 1.114 129 R CA 1.612 57.725 56.100 0.022 0.000 0.972 129 R CB -0.094 30.239 30.300 0.055 0.000 0.869 129 R HN 0.385 nan 8.270 nan 0.000 0.437 130 D N -0.282 120.132 120.400 0.023 0.000 2.216 130 D HA -0.020 4.622 4.640 0.005 0.000 0.208 130 D C 1.115 177.417 176.300 0.003 0.000 0.960 130 D CA 1.142 55.148 54.000 0.011 0.000 0.861 130 D CB 0.309 41.117 40.800 0.012 0.000 0.985 130 D HN 0.192 nan 8.370 nan 0.000 0.493 131 K N -0.672 119.728 120.400 0.001 0.000 2.425 131 K HA 0.392 4.715 4.320 0.005 0.000 0.201 131 K C 0.605 177.199 176.600 -0.009 0.000 1.128 131 K CA 0.326 56.611 56.287 -0.004 0.000 1.000 131 K CB 2.114 34.612 32.500 -0.003 0.000 0.961 131 K HN 0.133 nan 8.250 nan 0.000 0.555 132 G N 1.670 110.462 108.800 -0.014 0.000 2.712 132 G HA2 -0.161 3.801 3.960 0.005 0.000 0.683 132 G HA3 -0.161 3.801 3.960 0.005 0.000 0.683 132 G C -2.388 172.495 174.900 -0.028 0.000 1.320 132 G CA -0.562 44.527 45.100 -0.018 0.000 0.847 132 G HN -0.118 nan 8.290 nan 0.000 0.553 133 P HA -0.039 nan 4.420 nan 0.000 0.223 133 P C 1.535 178.820 177.300 -0.026 0.000 1.151 133 P CA 0.849 63.929 63.100 -0.033 0.000 0.787 133 P CB 0.071 31.758 31.700 -0.022 0.000 0.788 134 R N -0.353 120.136 120.500 -0.018 0.000 2.316 134 R HA 0.076 4.419 4.340 0.005 0.000 0.202 134 R C 1.570 177.864 176.300 -0.010 0.000 1.029 134 R CA 0.469 56.562 56.100 -0.012 0.000 1.018 134 R CB -0.297 29.998 30.300 -0.007 0.000 0.888 134 R HN 0.187 nan 8.270 nan 0.000 0.471 135 R N 0.220 120.710 120.500 -0.017 0.000 2.362 135 R HA 0.234 4.577 4.340 0.005 0.000 0.227 135 R C 0.390 176.677 176.300 -0.022 0.000 0.905 135 R CA -0.328 55.765 56.100 -0.012 0.000 1.067 135 R CB 0.287 30.581 30.300 -0.010 0.000 1.078 135 R HN -0.008 nan 8.270 nan 0.000 0.516 136 I N 1.444 121.989 120.570 -0.041 0.000 2.556 136 I HA -0.003 4.170 4.170 0.005 0.000 0.284 136 I C 1.076 177.193 176.117 0.000 0.000 1.114 136 I CA -0.211 61.048 61.300 -0.068 0.000 1.418 136 I CB 0.766 38.698 38.000 -0.113 0.000 1.394 136 I HN -0.064 nan 8.210 nan 0.000 0.552 137 S N 8.049 123.777 115.700 0.048 0.000 2.562 137 S HA 0.175 4.648 4.470 0.005 0.000 0.281 137 S C -1.286 173.369 174.600 0.091 0.000 1.333 137 S CA -0.902 57.369 58.200 0.118 0.000 1.052 137 S CB 0.693 64.026 63.200 0.223 0.000 0.884 137 S HN 0.396 nan 8.310 nan 0.000 0.506 138 P HA -0.022 nan 4.420 nan 0.000 0.223 138 P C 0.209 177.309 177.300 -0.334 0.000 1.144 138 P CA 1.189 64.146 63.100 -0.237 0.000 0.783 138 P CB -0.008 31.419 31.700 -0.455 0.000 0.771 139 F N -3.475 116.542 119.950 0.112 0.000 2.727 139 F HA 0.173 4.703 4.527 0.005 0.000 0.302 139 F C 1.882 177.768 175.800 0.144 0.000 1.097 139 F CA -0.401 57.665 58.000 0.111 0.000 1.330 139 F CB -0.534 38.524 39.000 0.097 0.000 1.084 139 F HN -0.175 nan 8.300 nan 0.000 0.578 140 F N 1.388 121.419 119.950 0.135 0.000 2.043 140 F HA -0.278 4.252 4.527 0.004 0.000 0.297 140 F C 2.089 177.945 175.800 0.094 0.000 1.121 140 F CA 1.612 59.670 58.000 0.097 0.000 1.199 140 F CB -0.522 38.508 39.000 0.049 0.000 0.968 140 F HN -0.146 nan 8.300 nan 0.000 0.478 141 I N 1.766 122.227 120.570 -0.183 0.000 2.113 141 I HA -0.191 3.982 4.170 0.005 0.000 0.238 141 I C -0.193 175.845 176.117 -0.131 0.000 1.070 141 I CA 1.807 62.922 61.300 -0.307 0.000 1.332 141 I CB -2.961 34.968 38.000 -0.120 0.000 1.044 141 I HN 0.142 nan 8.210 nan 0.000 0.402 142 P HA -0.106 nan 4.420 nan 0.000 0.217 142 P C 1.572 178.958 177.300 0.145 0.000 1.150 142 P CA 1.754 64.916 63.100 0.103 0.000 0.832 142 P CB -0.323 31.479 31.700 0.169 0.000 0.787 143 G N -0.747 108.136 108.800 0.138 0.000 2.625 143 G HA2 -0.188 3.775 3.960 0.005 0.000 0.214 143 G HA3 -0.188 3.775 3.960 0.005 0.000 0.214 143 G C 1.644 176.565 174.900 0.036 0.000 1.132 143 G CA 0.323 45.460 45.100 0.062 0.000 0.782 143 G HN 0.180 nan 8.290 nan 0.000 0.538 144 R N -1.202 119.314 120.500 0.026 0.000 2.394 144 R HA 0.364 4.707 4.340 0.005 0.000 0.220 144 R C 0.740 177.115 176.300 0.124 0.000 0.887 144 R CA -0.322 55.815 56.100 0.061 0.000 1.034 144 R CB -0.081 30.099 30.300 -0.200 0.000 1.179 144 R HN 0.241 nan 8.270 nan 0.000 0.561 145 L N 1.039 122.320 121.223 0.098 0.000 2.416 145 L HA 0.170 4.513 4.340 0.005 0.000 0.272 145 L C 1.455 178.468 176.870 0.239 0.000 1.161 145 L CA -0.081 54.820 54.840 0.101 0.000 0.845 145 L CB 0.690 42.785 42.059 0.060 0.000 1.119 145 L HN 0.052 nan 8.230 nan 0.000 0.464 146 I N 2.471 123.126 120.570 0.141 0.000 2.208 146 I HA -0.314 3.859 4.170 0.005 0.000 0.245 146 I C 2.177 178.439 176.117 0.243 0.000 1.097 146 I CA 1.358 62.753 61.300 0.159 0.000 1.363 146 I CB -0.263 37.734 38.000 -0.006 0.000 1.051 146 I HN 0.865 nan 8.210 nan 0.000 0.413 147 N N 1.233 120.029 118.700 0.160 0.000 2.550 147 N HA -0.142 4.600 4.740 0.005 0.000 0.186 147 N C 1.565 177.171 175.510 0.160 0.000 1.110 147 N CA 0.765 53.904 53.050 0.147 0.000 0.912 147 N CB -0.251 38.304 38.487 0.113 0.000 0.968 147 N HN 0.313 nan 8.380 nan 0.000 0.448 148 L N 0.532 121.870 121.223 0.191 0.000 2.551 148 L HA 0.111 4.454 4.340 0.005 0.000 0.228 148 L C 2.347 179.356 176.870 0.232 0.000 1.153 148 L CA 0.699 55.667 54.840 0.214 0.000 0.851 148 L CB -1.186 41.018 42.059 0.241 0.000 0.959 148 L HN 0.229 nan 8.230 nan 0.000 0.451 149 A N -0.721 122.203 122.820 0.172 0.000 1.872 149 A HA -0.138 4.185 4.320 0.005 0.000 0.214 149 A C 2.533 180.206 177.584 0.149 0.000 1.187 149 A CA 1.674 53.778 52.037 0.112 0.000 0.614 149 A CB -0.403 18.691 19.000 0.157 0.000 0.826 149 A HN 0.370 nan 8.150 nan 0.000 0.442 150 S N -0.263 115.523 115.700 0.144 0.000 2.370 150 S HA -0.081 4.392 4.470 0.005 0.000 0.226 150 S C 2.046 176.720 174.600 0.123 0.000 1.033 150 S CA 1.217 59.491 58.200 0.124 0.000 1.011 150 S CB -0.643 62.624 63.200 0.112 0.000 0.852 150 S HN 0.767 nan 8.310 nan 0.000 0.457 151 G N -0.214 108.660 108.800 0.124 0.000 2.421 151 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 151 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 151 G C 1.171 176.099 174.900 0.047 0.000 1.171 151 G CA 0.628 45.770 45.100 0.070 0.000 0.775 151 G HN 0.495 nan 8.290 nan 0.000 0.543 152 Y N 0.412 120.726 120.300 0.023 0.000 2.181 152 Y HA -0.116 4.437 4.550 0.005 0.000 0.288 152 Y C 3.107 179.031 175.900 0.041 0.000 1.146 152 Y CA 1.131 59.238 58.100 0.011 0.000 1.164 152 Y CB -0.239 38.206 38.460 -0.025 0.000 0.982 152 Y HN 0.049 nan 8.280 nan 0.000 0.515 153 V N -1.217 118.833 119.914 0.227 0.000 2.343 153 V HA -0.308 3.815 4.120 0.005 0.000 0.247 153 V C 2.472 178.699 176.094 0.221 0.000 1.051 153 V CA 2.021 64.460 62.300 0.233 0.000 1.036 153 V CB -0.953 30.991 31.823 0.202 0.000 0.654 153 V HN 0.449 nan 8.190 nan 0.000 0.451 154 S N -0.250 115.540 115.700 0.149 0.000 2.370 154 S HA -0.174 4.299 4.470 0.005 0.000 0.226 154 S C 1.924 176.576 174.600 0.087 0.000 1.033 154 S CA 1.860 60.131 58.200 0.120 0.000 1.011 154 S CB -0.371 62.876 63.200 0.079 0.000 0.852 154 S HN 0.526 nan 8.310 nan 0.000 0.457 155 I N 1.100 121.691 120.570 0.035 0.000 2.252 155 I HA -0.108 4.064 4.170 0.005 0.000 0.245 155 I C 2.654 178.753 176.117 -0.030 0.000 1.102 155 I CA 1.342 62.630 61.300 -0.019 0.000 1.385 155 I CB -0.328 37.614 38.000 -0.096 0.000 1.064 155 I HN 0.330 nan 8.210 nan 0.000 0.414 156 K N 0.533 120.911 120.400 -0.037 0.000 2.147 156 K HA -0.185 4.138 4.320 0.005 0.000 0.205 156 K C 1.419 177.806 176.600 -0.354 0.000 1.049 156 K CA 1.729 57.892 56.287 -0.205 0.000 0.936 156 K CB 0.023 32.369 32.500 -0.258 0.000 0.722 156 K HN 0.328 nan 8.250 nan 0.000 0.446 157 Y N -1.057 119.286 120.300 0.072 0.000 2.481 157 Y HA 0.233 4.786 4.550 0.005 0.000 0.247 157 Y C 0.850 176.779 175.900 0.049 0.000 1.151 157 Y CA 0.046 58.194 58.100 0.081 0.000 1.238 157 Y CB 1.606 40.128 38.460 0.103 0.000 1.179 157 Y HN 0.237 nan 8.280 nan 0.000 0.524 158 G N 1.565 110.442 108.800 0.128 0.000 2.246 158 G HA2 -0.283 3.679 3.960 0.005 0.000 0.273 158 G HA3 -0.283 3.679 3.960 0.005 0.000 0.273 158 G C -0.264 174.692 174.900 0.093 0.000 1.055 158 G CA -0.124 45.025 45.100 0.081 0.000 0.851 158 G HN 0.272 nan 8.290 nan 0.000 0.500 159 L N -0.557 120.737 121.223 0.118 0.000 2.283 159 L HA 0.469 4.812 4.340 0.005 0.000 0.287 159 L C 1.508 178.428 176.870 0.083 0.000 1.073 159 L CA -0.392 54.516 54.840 0.113 0.000 0.822 159 L CB 0.973 43.112 42.059 0.133 0.000 1.186 159 L HN 0.187 nan 8.230 nan 0.000 0.436 160 R N 1.606 122.150 120.500 0.073 0.000 2.472 160 R HA 0.198 4.540 4.340 0.005 0.000 0.279 160 R C 0.994 177.323 176.300 0.047 0.000 0.953 160 R CA -0.222 55.910 56.100 0.052 0.000 1.088 160 R CB 1.042 31.368 30.300 0.044 0.000 1.197 160 R HN 0.771 nan 8.270 nan 0.000 0.536 161 G N 1.705 110.538 108.800 0.056 0.000 2.516 161 G HA2 0.184 4.147 3.960 0.005 0.000 0.276 161 G HA3 0.184 4.147 3.960 0.005 0.000 0.276 161 G C -2.254 172.668 174.900 0.038 0.000 1.390 161 G CA -1.051 44.074 45.100 0.042 0.000 1.050 161 G HN -0.110 nan 8.290 nan 0.000 0.519 162 P HA 0.007 nan 4.420 nan 0.000 0.258 162 P C -0.586 176.751 177.300 0.062 0.000 1.172 162 P CA 0.317 63.438 63.100 0.036 0.000 0.762 162 P CB 0.317 32.041 31.700 0.039 0.000 0.764 163 N N 3.175 121.910 118.700 0.060 0.000 2.476 163 N HA 0.279 5.022 4.740 0.005 0.000 0.257 163 N C -1.328 174.263 175.510 0.135 0.000 0.970 163 N CA -0.273 52.829 53.050 0.086 0.000 0.938 163 N CB 0.202 38.725 38.487 0.060 0.000 1.144 163 N HN 0.359 nan 8.380 nan 0.000 0.500 164 H N 0.847 119.935 119.070 0.030 0.000 3.017 164 H HA 0.689 5.248 4.556 0.005 0.000 0.346 164 H C -1.666 173.683 175.328 0.035 0.000 1.286 164 H CA -0.578 55.487 56.048 0.028 0.000 1.120 164 H CB 1.717 31.491 29.762 0.020 0.000 1.860 164 H HN 0.429 nan 8.280 nan 0.000 0.542 165 S N 1.380 117.144 115.700 0.106 0.000 2.537 165 S HA 0.662 5.135 4.470 0.005 0.000 0.270 165 S C -1.429 173.079 174.600 -0.154 0.000 1.142 165 S CA -0.026 58.148 58.200 -0.043 0.000 0.870 165 S CB 0.539 63.782 63.200 0.071 0.000 1.112 165 S HN 0.803 nan 8.310 nan 0.000 0.466 166 V N 0.895 120.734 119.914 -0.124 0.000 3.001 166 V HA 1.008 5.131 4.120 0.005 0.000 0.314 166 V C -0.809 175.258 176.094 -0.045 0.000 1.099 166 V CA -0.705 61.531 62.300 -0.106 0.000 0.989 166 V CB 1.556 33.301 31.823 -0.130 0.000 1.040 166 V HN 1.006 nan 8.190 nan 0.000 0.434 167 V N 2.971 122.859 119.914 -0.044 0.000 2.559 167 V HA 0.702 4.824 4.120 0.005 0.000 0.289 167 V C 0.105 176.193 176.094 -0.011 0.000 1.036 167 V CA 0.820 63.110 62.300 -0.018 0.000 0.887 167 V CB 1.761 33.573 31.823 -0.017 0.000 1.022 167 V HN 1.475 nan 8.190 nan 0.000 0.442 168 T N 3.333 117.905 114.554 0.031 0.000 3.884 168 T HA 0.711 5.064 4.350 0.005 0.000 0.284 168 T C 0.740 175.519 174.700 0.132 0.000 0.961 168 T CA 0.864 63.002 62.100 0.063 0.000 1.071 168 T CB 0.546 69.435 68.868 0.035 0.000 1.121 168 T HN 2.273 nan 8.240 nan 0.000 0.496 169 A N 0.865 123.767 122.820 0.136 0.000 5.391 169 A HA -0.325 3.998 4.320 0.005 0.000 0.315 169 A C 1.973 179.644 177.584 0.146 0.000 1.874 169 A CA 1.482 53.638 52.037 0.198 0.000 0.714 169 A CB -1.999 17.207 19.000 0.344 0.000 1.335 169 A HN 1.215 nan 8.150 nan 0.000 0.382 170 C N 0.594 119.974 119.300 0.133 0.000 2.422 170 C HA 0.234 4.697 4.460 0.005 0.000 0.286 170 C C 2.678 177.718 174.990 0.083 0.000 1.412 170 C CA 1.420 60.520 59.018 0.137 0.000 1.786 170 C CB -1.792 26.040 27.740 0.153 0.000 1.835 170 C HN 1.375 nan 8.230 nan 0.000 0.533 171 S N -0.641 115.109 115.700 0.082 0.000 2.554 171 S HA 0.011 4.483 4.470 0.005 0.000 0.226 171 S C 1.096 175.792 174.600 0.159 0.000 0.980 171 S CA 0.454 58.689 58.200 0.057 0.000 0.939 171 S CB -0.651 62.581 63.200 0.052 0.000 0.832 171 S HN 0.493 nan 8.310 nan 0.000 0.486 172 T N 2.506 117.147 114.554 0.146 0.000 2.635 172 T HA -0.059 4.294 4.350 0.005 0.000 0.267 172 T C 1.967 176.716 174.700 0.083 0.000 1.040 172 T CA 2.001 64.180 62.100 0.132 0.000 1.156 172 T CB -1.048 67.861 68.868 0.067 0.000 0.863 172 T HN 0.653 nan 8.240 nan 0.000 0.430 173 G N 0.544 109.359 108.800 0.024 0.000 2.422 173 G HA2 0.048 4.011 3.960 0.005 0.000 0.218 173 G HA3 0.048 4.011 3.960 0.005 0.000 0.218 173 G C 1.737 176.601 174.900 -0.061 0.000 1.140 173 G CA 0.889 45.973 45.100 -0.026 0.000 0.775 173 G HN 0.589 nan 8.290 nan 0.000 0.545 174 A N 0.540 123.318 122.820 -0.069 0.000 1.872 174 A HA 0.058 4.380 4.320 0.005 0.000 0.214 174 A C 2.023 179.522 177.584 -0.142 0.000 1.187 174 A CA 1.629 53.587 52.037 -0.131 0.000 0.614 174 A CB -0.683 18.221 19.000 -0.161 0.000 0.826 174 A HN 0.454 nan 8.150 nan 0.000 0.442 175 H N -0.238 118.832 119.070 0.001 0.000 2.352 175 H HA -0.043 4.516 4.556 0.005 0.000 0.299 175 H C 2.452 177.716 175.328 -0.107 0.000 1.097 175 H CA 1.574 57.647 56.048 0.042 0.000 1.311 175 H CB -0.040 29.771 29.762 0.082 0.000 1.377 175 H HN 0.536 nan 8.280 nan 0.000 0.504 176 A N 0.759 123.588 122.820 0.014 0.000 1.883 176 A HA -0.173 4.150 4.320 0.005 0.000 0.217 176 A C 2.374 179.875 177.584 -0.138 0.000 1.186 176 A CA 1.720 53.718 52.037 -0.066 0.000 0.624 176 A CB -0.711 18.258 19.000 -0.053 0.000 0.822 176 A HN 0.367 nan 8.150 nan 0.000 0.444 177 I N -0.544 119.918 120.570 -0.180 0.000 2.202 177 I HA -0.174 3.998 4.170 0.005 0.000 0.242 177 I C 2.721 178.628 176.117 -0.351 0.000 1.091 177 I CA 1.100 62.265 61.300 -0.225 0.000 1.368 177 I CB -0.668 37.209 38.000 -0.205 0.000 1.058 177 I HN 0.410 nan 8.210 nan 0.000 0.410 178 G N 0.438 108.852 108.800 -0.643 0.000 2.418 178 G HA2 -0.239 3.723 3.960 0.005 0.000 0.217 178 G HA3 -0.239 3.723 3.960 0.005 0.000 0.217 178 G C 1.240 175.732 174.900 -0.681 0.000 1.158 178 G CA 0.914 45.254 45.100 -1.267 0.000 0.771 178 G HN 0.271 nan 8.290 nan 0.000 0.545 179 D N 0.921 121.111 120.400 -0.349 0.000 2.117 179 D HA 0.001 4.644 4.640 0.005 0.000 0.198 179 D C 2.805 179.075 176.300 -0.049 0.000 0.982 179 D CA 1.202 55.181 54.000 -0.036 0.000 0.828 179 D CB -0.431 40.376 40.800 0.011 0.000 0.967 179 D HN 0.299 nan 8.370 nan 0.000 0.464 180 A N 0.903 123.662 122.820 -0.101 0.000 1.930 180 A HA 0.005 4.328 4.320 0.005 0.000 0.217 180 A C 2.288 179.824 177.584 -0.080 0.000 1.175 180 A CA 1.976 53.969 52.037 -0.072 0.000 0.627 180 A CB -0.665 18.283 19.000 -0.087 0.000 0.815 180 A HN 0.221 nan 8.150 nan 0.000 0.443 181 A N -0.288 122.461 122.820 -0.118 0.000 1.933 181 A HA -0.159 4.163 4.320 0.005 0.000 0.218 181 A C 2.243 179.796 177.584 -0.051 0.000 1.175 181 A CA 1.563 53.540 52.037 -0.100 0.000 0.628 181 A CB -0.418 18.506 19.000 -0.127 0.000 0.814 181 A HN 0.542 nan 8.150 nan 0.000 0.444 182 R N -0.810 119.677 120.500 -0.021 0.000 2.090 182 R HA 0.067 4.409 4.340 0.005 0.000 0.228 182 R C 2.005 178.315 176.300 0.017 0.000 1.110 182 R CA 1.065 57.181 56.100 0.028 0.000 0.973 182 R CB -0.407 29.946 30.300 0.088 0.000 0.869 182 R HN 0.505 nan 8.270 nan 0.000 0.440 183 L N 0.409 121.639 121.223 0.011 0.000 2.042 183 L HA -0.221 4.121 4.340 0.005 0.000 0.210 183 L C 2.253 179.114 176.870 -0.015 0.000 1.076 183 L CA 1.397 56.242 54.840 0.009 0.000 0.749 183 L CB -0.317 41.752 42.059 0.018 0.000 0.893 183 L HN 0.209 nan 8.230 nan 0.000 0.432 184 I N -0.571 119.976 120.570 -0.038 0.000 2.233 184 I HA -0.230 3.943 4.170 0.005 0.000 0.243 184 I C 2.754 178.845 176.117 -0.044 0.000 1.093 184 I CA 1.037 62.301 61.300 -0.061 0.000 1.380 184 I CB -0.455 37.487 38.000 -0.096 0.000 1.067 184 I HN 0.171 nan 8.210 nan 0.000 0.413 185 A N 0.708 123.510 122.820 -0.029 0.000 1.972 185 A HA -0.126 4.196 4.320 0.005 0.000 0.219 185 A C 2.221 179.802 177.584 -0.006 0.000 1.169 185 A CA 1.411 53.439 52.037 -0.015 0.000 0.635 185 A CB -0.695 18.304 19.000 -0.002 0.000 0.810 185 A HN 0.425 nan 8.150 nan 0.000 0.446 186 L N -1.783 119.439 121.223 -0.001 0.000 2.509 186 L HA 0.193 4.536 4.340 0.005 0.000 0.222 186 L C 1.658 178.528 176.870 -0.001 0.000 1.123 186 L CA 0.595 55.438 54.840 0.005 0.000 0.856 186 L CB -0.001 42.066 42.059 0.013 0.000 0.985 186 L HN 0.591 nan 8.230 nan 0.000 0.456 187 G N -0.319 108.476 108.800 -0.009 0.000 2.141 187 G HA2 -0.244 3.719 3.960 0.005 0.000 0.231 187 G HA3 -0.244 3.719 3.960 0.005 0.000 0.231 187 G C 0.375 175.269 174.900 -0.010 0.000 0.984 187 G CA 0.286 45.379 45.100 -0.012 0.000 0.660 187 G HN 0.278 nan 8.290 nan 0.000 0.525 188 D N 0.427 120.821 120.400 -0.009 0.000 2.347 188 D HA 0.491 5.134 4.640 0.005 0.000 0.215 188 D C 1.319 177.612 176.300 -0.012 0.000 0.976 188 D CA 1.673 55.670 54.000 -0.005 0.000 0.884 188 D CB 0.382 41.184 40.800 0.002 0.000 0.915 188 D HN 1.197 nan 8.370 nan 0.000 0.526 189 A N -0.389 122.413 122.820 -0.031 0.000 2.608 189 A HA 0.437 4.760 4.320 0.005 0.000 0.292 189 A C -0.585 176.936 177.584 -0.106 0.000 1.066 189 A CA -0.616 51.389 52.037 -0.052 0.000 0.676 189 A CB 1.068 20.040 19.000 -0.047 0.000 1.277 189 A HN -0.214 nan 8.150 nan 0.000 0.413 190 D N -0.531 119.765 120.400 -0.173 0.000 2.388 190 D HA 0.290 4.932 4.640 0.005 0.000 0.208 190 D C 0.002 176.016 176.300 -0.478 0.000 1.035 190 D CA 1.130 54.932 54.000 -0.330 0.000 0.875 190 D CB 1.020 41.551 40.800 -0.449 0.000 0.984 190 D HN 0.285 nan 8.370 nan 0.000 0.508 191 V N 1.610 121.295 119.914 -0.381 0.000 2.760 191 V HA 0.458 4.581 4.120 0.005 0.000 0.309 191 V C -0.626 175.358 176.094 -0.182 0.000 1.077 191 V CA -0.660 61.411 62.300 -0.381 0.000 0.910 191 V CB 2.644 34.116 31.823 -0.586 0.000 1.008 191 V HN -0.085 nan 8.190 nan 0.000 0.424 192 M N 4.641 124.145 119.600 -0.160 0.000 2.326 192 M HA 0.554 5.037 4.480 0.005 0.000 0.292 192 M C -1.028 175.222 176.300 -0.083 0.000 1.081 192 M CA -0.412 54.837 55.300 -0.086 0.000 0.919 192 M CB 2.146 34.700 32.600 -0.076 0.000 1.634 192 M HN 0.443 nan 8.290 nan 0.000 0.451 193 L N 2.504 123.701 121.223 -0.043 0.000 2.305 193 L HA 0.751 5.094 4.340 0.005 0.000 0.281 193 L C 0.123 176.968 176.870 -0.042 0.000 1.085 193 L CA -0.354 54.459 54.840 -0.045 0.000 0.813 193 L CB 1.172 43.219 42.059 -0.020 0.000 1.157 193 L HN 0.871 nan 8.230 nan 0.000 0.436 194 A N 2.519 125.302 122.820 -0.061 0.000 2.520 194 A HA 0.930 5.253 4.320 0.005 0.000 0.298 194 A C -0.262 177.279 177.584 -0.071 0.000 1.051 194 A CA 0.221 52.219 52.037 -0.065 0.000 0.690 194 A CB 1.930 20.876 19.000 -0.090 0.000 1.281 194 A HN 0.842 nan 8.150 nan 0.000 0.402 195 G N -0.450 108.316 108.800 -0.057 0.000 2.404 195 G HA2 0.654 4.617 3.960 0.005 0.000 0.253 195 G HA3 0.654 4.617 3.960 0.005 0.000 0.253 195 G C -0.282 174.602 174.900 -0.027 0.000 1.253 195 G CA 0.399 45.464 45.100 -0.058 0.000 0.917 195 G HN 2.034 nan 8.290 nan 0.000 0.480 196 G N -1.567 107.222 108.800 -0.019 0.000 2.690 196 G HA2 0.768 4.730 3.960 0.005 0.000 0.293 196 G HA3 0.768 4.730 3.960 0.005 0.000 0.293 196 G C -1.280 173.643 174.900 0.037 0.000 1.399 196 G CA 0.585 45.692 45.100 0.012 0.000 0.890 196 G HN 1.329 nan 8.290 nan 0.000 0.485 197 T N -0.789 113.817 114.554 0.086 0.000 2.923 197 T HA 0.664 5.017 4.350 0.005 0.000 0.311 197 T C -1.729 173.069 174.700 0.162 0.000 1.183 197 T CA -0.431 61.761 62.100 0.152 0.000 1.020 197 T CB 2.206 71.214 68.868 0.233 0.000 1.165 197 T HN 0.645 nan 8.240 nan 0.000 0.482 198 E N 1.049 121.370 120.200 0.201 0.000 2.335 198 E HA 0.554 4.907 4.350 0.005 0.000 0.280 198 E C -1.317 175.448 176.600 0.275 0.000 0.918 198 E CA -0.546 55.949 56.400 0.158 0.000 0.765 198 E CB 1.806 31.544 29.700 0.063 0.000 1.218 198 E HN 0.552 nan 8.360 nan 0.000 0.425 199 S N 3.332 119.166 115.700 0.223 0.000 2.112 199 S HA 0.408 4.881 4.470 0.005 0.000 0.151 199 S C -2.239 172.455 174.600 0.158 0.000 1.723 199 S CA -0.949 57.397 58.200 0.243 0.000 1.263 199 S CB 1.098 64.391 63.200 0.154 0.000 1.194 199 S HN 0.446 nan 8.310 nan 0.000 0.419 200 P HA 0.387 nan 4.420 nan 0.000 0.268 200 P C -0.012 177.384 177.300 0.160 0.000 1.329 200 P CA -0.177 63.003 63.100 0.133 0.000 0.899 200 P CB 0.039 31.809 31.700 0.116 0.000 1.378 201 I N 2.079 122.761 120.570 0.186 0.000 2.227 201 I HA 0.091 4.264 4.170 0.005 0.000 0.297 201 I C -0.041 176.245 176.117 0.282 0.000 1.173 201 I CA -0.127 61.326 61.300 0.254 0.000 1.356 201 I CB -0.860 37.296 38.000 0.260 0.000 1.485 201 I HN 0.080 nan 8.210 nan 0.000 0.604 202 N N 2.802 121.595 118.700 0.155 0.000 2.825 202 N HA 0.396 5.139 4.740 0.005 0.000 0.253 202 N C 0.180 175.599 175.510 -0.153 0.000 1.426 202 N CA -1.088 51.843 53.050 -0.199 0.000 0.851 202 N CB 0.971 39.363 38.487 -0.159 0.000 1.470 202 N HN -0.009 nan 8.380 nan 0.000 0.517 203 R N -0.676 119.601 120.500 -0.371 0.000 2.081 203 R HA 0.003 4.346 4.340 0.005 0.000 0.235 203 R C 1.438 177.733 176.300 -0.008 0.000 1.131 203 R CA 1.179 57.216 56.100 -0.104 0.000 0.960 203 R CB -0.541 29.690 30.300 -0.115 0.000 0.856 203 R HN 0.601 nan 8.270 nan 0.000 0.436 204 I N 0.648 121.199 120.570 -0.032 0.000 2.226 204 I HA -0.231 3.942 4.170 0.005 0.000 0.245 204 I C 1.748 177.873 176.117 0.014 0.000 1.100 204 I CA 1.658 62.954 61.300 -0.007 0.000 1.374 204 I CB -0.207 37.778 38.000 -0.026 0.000 1.057 204 I HN -0.029 nan 8.210 nan 0.000 0.413 205 S N 0.226 115.959 115.700 0.054 0.000 2.368 205 S HA -0.053 4.420 4.470 0.005 0.000 0.224 205 S C 1.978 176.720 174.600 0.238 0.000 1.029 205 S CA 1.306 59.594 58.200 0.148 0.000 0.988 205 S CB -0.407 62.920 63.200 0.213 0.000 0.838 205 S HN 0.436 nan 8.310 nan 0.000 0.462 206 L N 1.072 122.408 121.223 0.190 0.000 2.056 206 L HA -0.103 4.240 4.340 0.005 0.000 0.207 206 L C 2.736 179.684 176.870 0.130 0.000 1.078 206 L CA 1.186 56.139 54.840 0.188 0.000 0.749 206 L CB -0.584 41.588 42.059 0.189 0.000 0.901 206 L HN 0.318 nan 8.230 nan 0.000 0.433 207 A N 0.054 122.925 122.820 0.083 0.000 1.930 207 A HA -0.092 4.230 4.320 0.005 0.000 0.217 207 A C 2.380 179.966 177.584 0.003 0.000 1.175 207 A CA 1.596 53.658 52.037 0.041 0.000 0.627 207 A CB -1.157 17.860 19.000 0.028 0.000 0.815 207 A HN 0.437 nan 8.150 nan 0.000 0.443 208 G N -1.149 107.631 108.800 -0.033 0.000 2.433 208 G HA2 -0.143 3.819 3.960 0.005 0.000 0.216 208 G HA3 -0.143 3.819 3.960 0.005 0.000 0.216 208 G C 1.321 176.087 174.900 -0.223 0.000 1.186 208 G CA 1.092 46.093 45.100 -0.166 0.000 0.779 208 G HN 0.420 nan 8.290 nan 0.000 0.543 209 F N 1.497 121.420 119.950 -0.045 0.000 2.325 209 F HA 0.061 4.590 4.527 0.004 0.000 0.299 209 F C 3.021 178.766 175.800 -0.090 0.000 1.090 209 F CA 1.152 59.108 58.000 -0.072 0.000 1.392 209 F CB -0.084 38.879 39.000 -0.062 0.000 1.053 209 F HN 0.065 nan 8.300 nan 0.000 0.521 210 S N -0.152 115.600 115.700 0.086 0.000 2.402 210 S HA -0.131 4.342 4.470 0.005 0.000 0.229 210 S C 2.355 176.962 174.600 0.011 0.000 1.021 210 S CA 0.939 59.157 58.200 0.030 0.000 0.974 210 S CB -0.524 62.694 63.200 0.029 0.000 0.800 210 S HN 0.356 nan 8.310 nan 0.000 0.484 211 A N 0.836 123.651 122.820 -0.008 0.000 1.930 211 A HA -0.125 4.198 4.320 0.005 0.000 0.217 211 A C 2.197 179.769 177.584 -0.019 0.000 1.175 211 A CA 1.457 53.481 52.037 -0.022 0.000 0.627 211 A CB -0.957 18.017 19.000 -0.044 0.000 0.815 211 A HN 0.772 nan 8.150 nan 0.000 0.443 212 C N -2.670 116.615 119.300 -0.026 0.000 2.625 212 C HA 0.610 5.073 4.460 0.005 0.000 0.285 212 C C 1.052 176.070 174.990 0.046 0.000 1.279 212 C CA -0.484 58.535 59.018 0.001 0.000 1.698 212 C CB -1.764 25.959 27.740 -0.030 0.000 1.821 212 C HN 0.574 nan 8.230 nan 0.000 0.600 213 R N -0.622 119.899 120.500 0.034 0.000 3.423 213 R HA -0.204 4.139 4.340 0.005 0.000 0.271 213 R C 0.957 177.285 176.300 0.046 0.000 1.093 213 R CA 0.514 56.634 56.100 0.033 0.000 0.730 213 R CB -1.813 28.509 30.300 0.037 0.000 1.190 213 R HN 0.781 nan 8.270 nan 0.000 0.437 214 A N -0.025 122.820 122.820 0.043 0.000 2.147 214 A HA 0.237 4.560 4.320 0.005 0.000 0.211 214 A C 0.861 178.269 177.584 -0.293 0.000 1.160 214 A CA 0.275 52.336 52.037 0.039 0.000 0.781 214 A CB 0.466 19.630 19.000 0.272 0.000 0.842 214 A HN 0.207 nan 8.150 nan 0.000 0.475 215 L N -0.018 121.026 121.223 -0.300 0.000 2.334 215 L HA 0.372 4.714 4.340 0.005 0.000 0.275 215 L C 0.667 177.437 176.870 -0.167 0.000 1.036 215 L CA -0.636 53.970 54.840 -0.389 0.000 0.807 215 L CB 1.658 43.539 42.059 -0.296 0.000 1.231 215 L HN 0.151 nan 8.230 nan 0.000 0.438 216 S N 0.185 115.806 115.700 -0.133 0.000 2.549 216 S HA 0.098 4.571 4.470 0.005 0.000 0.286 216 S C 0.797 175.374 174.600 -0.040 0.000 1.314 216 S CA 0.215 58.384 58.200 -0.052 0.000 1.062 216 S CB 0.369 63.556 63.200 -0.023 0.000 0.865 216 S HN 0.823 nan 8.310 nan 0.000 0.498 217 T N -0.109 114.433 114.554 -0.020 0.000 3.041 217 T HA 0.055 4.407 4.350 0.005 0.000 0.276 217 T C 1.442 176.140 174.700 -0.004 0.000 0.948 217 T CA 0.378 62.471 62.100 -0.012 0.000 0.885 217 T CB -1.006 67.857 68.868 -0.008 0.000 1.175 217 T HN 0.802 nan 8.240 nan 0.000 0.529 218 C N 1.072 120.372 119.300 -0.001 0.000 2.791 218 C HA 0.548 5.010 4.460 0.005 0.000 0.270 218 C C 1.329 176.321 174.990 0.003 0.000 1.257 218 C CA -0.795 58.224 59.018 0.002 0.000 1.699 218 C CB -1.326 26.417 27.740 0.005 0.000 1.904 218 C HN 0.371 nan 8.230 nan 0.000 0.603 219 R N 0.842 121.343 120.500 0.002 0.000 2.698 219 R HA 0.202 4.544 4.340 0.005 0.000 0.422 219 R C 0.526 176.826 176.300 0.001 0.000 1.073 219 R CA -0.267 55.835 56.100 0.003 0.000 1.054 219 R CB -0.203 30.100 30.300 0.006 0.000 1.373 219 R HN 0.374 nan 8.270 nan 0.000 0.593 220 N N 0.902 119.602 118.700 -0.001 0.000 2.364 220 N HA -0.127 4.616 4.740 0.005 0.000 0.183 220 N C 0.369 175.876 175.510 -0.004 0.000 1.022 220 N CA 1.265 54.313 53.050 -0.003 0.000 0.883 220 N CB 0.252 38.737 38.487 -0.003 0.000 0.965 220 N HN 0.288 nan 8.380 nan 0.000 0.438 221 D N -0.450 119.949 120.400 -0.002 0.000 2.363 221 D HA 0.028 4.670 4.640 0.005 0.000 0.214 221 D C -0.348 175.952 176.300 -0.001 0.000 1.093 221 D CA 0.250 54.248 54.000 -0.002 0.000 0.837 221 D CB 0.486 41.285 40.800 -0.001 0.000 0.948 221 D HN 0.045 nan 8.370 nan 0.000 0.507 222 D N -0.049 120.352 120.400 0.001 0.000 2.772 222 D HA 0.145 4.787 4.640 0.005 0.000 0.326 222 D C -1.866 174.437 176.300 0.004 0.000 1.207 222 D CA -1.735 52.267 54.000 0.003 0.000 0.777 222 D CB 1.174 41.976 40.800 0.004 0.000 1.169 222 D HN -0.147 nan 8.370 nan 0.000 0.506 223 P HA -0.119 nan 4.420 nan 0.000 0.216 223 P C 0.925 178.231 177.300 0.010 0.000 1.150 223 P CA 1.014 64.117 63.100 0.005 0.000 0.837 223 P CB 0.342 32.043 31.700 0.002 0.000 0.786 224 E N -1.034 119.171 120.200 0.009 0.000 2.472 224 E HA -0.100 4.252 4.350 0.005 0.000 0.200 224 E C 1.538 178.147 176.600 0.015 0.000 1.046 224 E CA 0.441 56.848 56.400 0.011 0.000 0.871 224 E CB -0.179 29.526 29.700 0.008 0.000 0.806 224 E HN 0.070 nan 8.360 nan 0.000 0.533 225 R N -0.363 120.146 120.500 0.015 0.000 2.397 225 R HA 0.217 4.560 4.340 0.005 0.000 0.241 225 R C 1.501 177.812 176.300 0.018 0.000 0.914 225 R CA 0.426 56.538 56.100 0.020 0.000 1.071 225 R CB 0.046 30.357 30.300 0.018 0.000 1.116 225 R HN 0.098 nan 8.270 nan 0.000 0.524 226 A N -0.255 122.574 122.820 0.016 0.000 1.873 226 A HA -0.005 4.318 4.320 0.005 0.000 0.215 226 A C 1.177 178.771 177.584 0.017 0.000 1.186 226 A CA 1.001 53.047 52.037 0.015 0.000 0.616 226 A CB -0.319 18.689 19.000 0.013 0.000 0.823 226 A HN 0.197 nan 8.150 nan 0.000 0.442 227 S N 0.939 116.651 115.700 0.020 0.000 2.414 227 S HA 0.352 4.825 4.470 0.005 0.000 0.290 227 S C 0.323 174.923 174.600 0.000 0.000 1.160 227 S CA -0.540 57.670 58.200 0.015 0.000 1.069 227 S CB -0.253 62.961 63.200 0.024 0.000 1.012 227 S HN 0.477 nan 8.310 nan 0.000 0.510 228 R N 3.633 124.124 120.500 -0.015 0.000 2.638 228 R HA 0.320 4.663 4.340 0.005 0.000 0.261 228 R C -3.277 172.984 176.300 -0.065 0.000 1.515 228 R CA -1.760 54.328 56.100 -0.020 0.000 1.623 228 R CB 0.009 30.312 30.300 0.006 0.000 1.347 228 R HN 0.301 nan 8.270 nan 0.000 0.705 229 P HA -0.102 nan 4.420 nan 0.000 0.263 229 P C -0.559 176.564 177.300 -0.293 0.000 1.175 229 P CA 0.532 63.413 63.100 -0.365 0.000 0.761 229 P CB 0.013 31.441 31.700 -0.453 0.000 0.794 230 Y N -1.411 118.882 120.300 -0.012 0.000 4.784 230 Y HA -0.308 4.243 4.550 0.002 0.000 0.278 230 Y C 0.735 176.631 175.900 -0.008 0.000 0.980 230 Y CA 1.290 59.383 58.100 -0.011 0.000 1.845 230 Y CB -2.636 35.811 38.460 -0.021 0.000 1.177 230 Y HN 0.337 nan 8.280 nan 0.000 0.460 231 D N 0.503 120.947 120.400 0.072 0.000 2.345 231 D HA 0.311 4.954 4.640 0.005 0.000 0.247 231 D C 1.071 177.395 176.300 0.041 0.000 1.108 231 D CA 0.539 54.572 54.000 0.054 0.000 0.894 231 D CB 1.481 42.303 40.800 0.037 0.000 1.203 231 D HN 0.049 nan 8.370 nan 0.000 0.430 232 V N 2.742 122.681 119.914 0.042 0.000 2.720 232 V HA -0.135 3.987 4.120 0.005 0.000 0.256 232 V C 0.545 176.655 176.094 0.027 0.000 1.082 232 V CA 1.755 64.076 62.300 0.034 0.000 1.101 232 V CB -0.264 31.578 31.823 0.032 0.000 0.693 232 V HN 0.588 nan 8.190 nan 0.000 0.479 233 D N -0.103 120.312 120.400 0.025 0.000 2.368 233 D HA 0.105 4.747 4.640 0.005 0.000 0.218 233 D C 0.870 177.180 176.300 0.016 0.000 1.112 233 D CA -0.110 53.902 54.000 0.021 0.000 0.834 233 D CB -0.006 40.807 40.800 0.022 0.000 0.953 233 D HN 0.640 nan 8.370 nan 0.000 0.505 234 R N 1.404 121.912 120.500 0.013 0.000 2.679 234 R HA 0.127 4.470 4.340 0.005 0.000 0.268 234 R C 0.027 176.334 176.300 0.013 0.000 1.044 234 R CA 0.273 56.377 56.100 0.007 0.000 1.105 234 R CB 0.443 30.737 30.300 -0.010 0.000 0.989 234 R HN -0.158 nan 8.270 nan 0.000 0.447 235 D N 0.282 120.690 120.400 0.013 0.000 2.712 235 D HA 0.208 4.851 4.640 0.005 0.000 0.300 235 D C 0.066 176.374 176.300 0.013 0.000 1.521 235 D CA 0.103 54.112 54.000 0.015 0.000 0.790 235 D CB 0.371 41.177 40.800 0.009 0.000 1.155 235 D HN 0.910 nan 8.370 nan 0.000 0.456 236 G N 0.442 109.258 108.800 0.028 0.000 2.392 236 G HA2 0.239 4.201 3.960 0.005 0.000 0.677 236 G HA3 0.239 4.201 3.960 0.005 0.000 0.677 236 G C -0.617 174.318 174.900 0.059 0.000 1.334 236 G CA -0.663 44.456 45.100 0.032 0.000 0.961 236 G HN 0.320 nan 8.290 nan 0.000 0.616 237 F N -0.536 119.442 119.950 0.047 0.000 2.378 237 F HA 0.812 5.341 4.527 0.003 0.000 0.319 237 F C 0.231 176.047 175.800 0.026 0.000 1.155 237 F CA -1.398 56.621 58.000 0.032 0.000 1.157 237 F CB 1.259 40.304 39.000 0.075 0.000 1.252 237 F HN 0.396 nan 8.300 nan 0.000 0.550 238 V N 4.405 124.502 119.914 0.305 0.000 2.384 238 V HA 0.223 4.346 4.120 0.005 0.000 0.287 238 V C 0.174 176.458 176.094 0.316 0.000 1.020 238 V CA -0.856 61.554 62.300 0.183 0.000 0.850 238 V CB 1.255 33.142 31.823 0.107 0.000 0.987 238 V HN 0.981 nan 8.190 nan 0.000 0.436 239 M N 4.572 124.313 119.600 0.236 0.000 2.228 239 M HA 0.527 5.010 4.480 0.005 0.000 0.351 239 M C 0.469 176.843 176.300 0.122 0.000 1.233 239 M CA 0.438 55.863 55.300 0.208 0.000 1.129 239 M CB 0.532 33.204 32.600 0.121 0.000 1.604 239 M HN 0.770 nan 8.290 nan 0.000 0.457 240 G N 3.669 112.521 108.800 0.086 0.000 2.932 240 G HA2 0.708 4.671 3.960 0.005 0.000 0.283 240 G HA3 0.708 4.671 3.960 0.005 0.000 0.283 240 G C -1.704 173.222 174.900 0.044 0.000 1.336 240 G CA -0.687 44.449 45.100 0.060 0.000 1.056 240 G HN 0.830 nan 8.290 nan 0.000 0.522 241 E N -2.073 118.136 120.200 0.015 0.000 2.413 241 E HA 0.725 5.077 4.350 0.005 0.000 0.277 241 E C -0.216 176.299 176.600 -0.142 0.000 0.958 241 E CA -0.701 55.705 56.400 0.009 0.000 0.779 241 E CB 2.081 31.833 29.700 0.086 0.000 1.278 241 E HN 1.624 nan 8.360 nan 0.000 0.456 242 G N -0.201 108.485 108.800 -0.189 0.000 2.340 242 G HA2 0.479 4.442 3.960 0.005 0.000 0.282 242 G HA3 0.479 4.442 3.960 0.005 0.000 0.282 242 G C -1.688 173.131 174.900 -0.136 0.000 1.312 242 G CA -0.305 44.547 45.100 -0.413 0.000 0.942 242 G HN 1.124 nan 8.290 nan 0.000 0.495 243 A N -1.335 121.387 122.820 -0.163 0.000 2.520 243 A HA 1.063 5.386 4.320 0.005 0.000 0.298 243 A C -0.332 177.192 177.584 -0.100 0.000 1.051 243 A CA 0.547 52.552 52.037 -0.054 0.000 0.690 243 A CB 1.415 20.434 19.000 0.033 0.000 1.281 243 A HN 2.561 nan 8.150 nan 0.000 0.402 244 A N 2.151 124.917 122.820 -0.089 0.000 2.381 244 A HA 0.742 5.064 4.320 0.005 0.000 0.299 244 A C -1.090 176.433 177.584 -0.101 0.000 1.049 244 A CA -0.311 51.651 52.037 -0.126 0.000 0.715 244 A CB 0.721 19.611 19.000 -0.183 0.000 1.222 244 A HN 0.726 nan 8.150 nan 0.000 0.428 245 I N 3.212 123.721 120.570 -0.102 0.000 2.582 245 I HA 0.538 4.711 4.170 0.005 0.000 0.292 245 I C -0.196 175.853 176.117 -0.114 0.000 1.066 245 I CA -0.669 60.578 61.300 -0.087 0.000 1.053 245 I CB 1.751 39.718 38.000 -0.055 0.000 1.241 245 I HN 0.583 nan 8.210 nan 0.000 0.421 246 V N 3.819 123.662 119.914 -0.118 0.000 2.864 246 V HA 0.698 4.821 4.120 0.005 0.000 0.314 246 V C -0.437 175.589 176.094 -0.112 0.000 1.073 246 V CA -0.759 61.462 62.300 -0.131 0.000 0.956 246 V CB 2.070 33.800 31.823 -0.153 0.000 1.023 246 V HN 0.346 nan 8.190 nan 0.000 0.435 247 V N 4.940 124.789 119.914 -0.109 0.000 2.364 247 V HA 0.421 4.544 4.120 0.005 0.000 0.272 247 V C 0.115 176.129 176.094 -0.134 0.000 1.036 247 V CA -0.226 62.003 62.300 -0.119 0.000 0.880 247 V CB 0.749 32.503 31.823 -0.116 0.000 0.991 247 V HN 0.744 nan 8.190 nan 0.000 0.460 248 L N 4.702 125.834 121.223 -0.151 0.000 2.334 248 L HA 0.746 5.089 4.340 0.005 0.000 0.275 248 L C -0.053 176.688 176.870 -0.215 0.000 1.036 248 L CA -0.282 54.461 54.840 -0.161 0.000 0.807 248 L CB 1.600 43.574 42.059 -0.143 0.000 1.231 248 L HN 0.666 nan 8.230 nan 0.000 0.438 249 E N 1.562 121.631 120.200 -0.220 0.000 2.335 249 E HA 0.132 4.484 4.350 0.005 0.000 0.280 249 E C -1.362 175.107 176.600 -0.218 0.000 0.918 249 E CA -0.674 55.558 56.400 -0.281 0.000 0.765 249 E CB 2.029 31.547 29.700 -0.303 0.000 1.218 249 E HN 0.507 nan 8.360 nan 0.000 0.425 250 E N 3.647 123.714 120.200 -0.222 0.000 2.392 250 E HA -0.024 4.329 4.350 0.005 0.000 0.264 250 E C 0.708 177.244 176.600 -0.107 0.000 1.024 250 E CA -0.072 56.245 56.400 -0.138 0.000 0.903 250 E CB 1.127 30.760 29.700 -0.111 0.000 0.963 250 E HN 0.625 nan 8.360 nan 0.000 0.432 251 L N 5.213 126.373 121.223 -0.105 0.000 1.989 251 L HA -0.194 4.148 4.340 0.005 0.000 0.211 251 L C 1.885 178.703 176.870 -0.088 0.000 1.071 251 L CA 1.895 56.652 54.840 -0.139 0.000 0.749 251 L CB -0.386 41.605 42.059 -0.115 0.000 0.890 251 L HN 0.534 nan 8.230 nan 0.000 0.431 252 E N -1.073 119.107 120.200 -0.033 0.000 2.150 252 E HA -0.245 4.108 4.350 0.005 0.000 0.193 252 E C 2.177 178.768 176.600 -0.015 0.000 0.985 252 E CA 1.151 57.543 56.400 -0.015 0.000 0.814 252 E CB -0.657 29.044 29.700 0.003 0.000 0.752 252 E HN 0.674 nan 8.360 nan 0.000 0.466 253 H N 0.724 119.730 119.070 -0.107 0.000 2.352 253 H HA -0.052 4.506 4.556 0.005 0.000 0.299 253 H C 1.814 177.049 175.328 -0.156 0.000 1.097 253 H CA 1.785 57.754 56.048 -0.131 0.000 1.311 253 H CB 0.237 29.889 29.762 -0.183 0.000 1.377 253 H HN 0.129 nan 8.280 nan 0.000 0.504 254 A N 1.222 124.020 122.820 -0.036 0.000 1.873 254 A HA -0.136 4.186 4.320 0.005 0.000 0.215 254 A C 2.533 180.048 177.584 -0.115 0.000 1.186 254 A CA 1.513 53.487 52.037 -0.105 0.000 0.616 254 A CB -0.350 18.554 19.000 -0.160 0.000 0.823 254 A HN 0.406 nan 8.150 nan 0.000 0.442 255 K N -0.339 119.999 120.400 -0.103 0.000 2.032 255 K HA -0.204 4.118 4.320 0.005 0.000 0.209 255 K C 2.179 178.744 176.600 -0.058 0.000 1.048 255 K CA 1.820 58.069 56.287 -0.064 0.000 0.927 255 K CB -0.164 32.319 32.500 -0.029 0.000 0.712 255 K HN 0.378 nan 8.250 nan 0.000 0.441 256 K N 1.549 121.902 120.400 -0.078 0.000 2.113 256 K HA -0.192 4.131 4.320 0.005 0.000 0.208 256 K C 1.789 178.340 176.600 -0.081 0.000 1.047 256 K CA 1.644 57.882 56.287 -0.081 0.000 0.928 256 K CB 0.018 32.452 32.500 -0.110 0.000 0.716 256 K HN 0.188 nan 8.250 nan 0.000 0.446 257 R N -1.404 119.031 120.500 -0.108 0.000 2.334 257 R HA 0.214 4.557 4.340 0.005 0.000 0.216 257 R C 0.644 176.926 176.300 -0.030 0.000 0.905 257 R CA 0.574 56.635 56.100 -0.065 0.000 1.064 257 R CB 0.071 30.326 30.300 -0.076 0.000 1.046 257 R HN 0.171 nan 8.270 nan 0.000 0.508 258 G N 0.759 109.535 108.800 -0.039 0.000 2.198 258 G HA2 -0.332 3.631 3.960 0.005 0.000 0.260 258 G HA3 -0.332 3.631 3.960 0.005 0.000 0.260 258 G C 0.281 175.162 174.900 -0.031 0.000 1.025 258 G CA 0.147 45.232 45.100 -0.026 0.000 0.769 258 G HN 0.707 nan 8.290 nan 0.000 0.507 259 A N -0.087 122.702 122.820 -0.051 0.000 2.445 259 A HA 0.606 4.929 4.320 0.005 0.000 0.242 259 A C 1.052 178.583 177.584 -0.088 0.000 1.075 259 A CA 0.104 52.104 52.037 -0.061 0.000 0.777 259 A CB 0.369 19.320 19.000 -0.080 0.000 1.013 259 A HN 0.727 nan 8.150 nan 0.000 0.493 260 R N 2.501 122.936 120.500 -0.108 0.000 2.347 260 R HA 0.285 4.628 4.340 0.005 0.000 0.304 260 R C -1.114 175.055 176.300 -0.219 0.000 1.072 260 R CA 0.095 56.095 56.100 -0.167 0.000 0.980 260 R CB -0.100 30.068 30.300 -0.220 0.000 0.986 260 R HN 0.642 nan 8.270 nan 0.000 0.448 261 I N 6.052 126.509 120.570 -0.190 0.000 2.321 261 I HA 0.108 4.280 4.170 0.005 0.000 0.291 261 I C 0.350 176.400 176.117 -0.111 0.000 0.998 261 I CA -0.506 60.695 61.300 -0.165 0.000 1.227 261 I CB 1.317 39.168 38.000 -0.249 0.000 1.368 261 I HN 0.687 nan 8.210 nan 0.000 0.466 262 Y N 4.980 125.243 120.300 -0.061 0.000 2.314 262 Y HA 0.320 4.873 4.550 0.005 0.000 0.294 262 Y C 1.183 177.075 175.900 -0.014 0.000 1.119 262 Y CA 0.697 58.771 58.100 -0.044 0.000 1.179 262 Y CB 0.312 38.726 38.460 -0.077 0.000 1.025 262 Y HN 0.687 nan 8.280 nan 0.000 0.541 263 A N -0.679 122.226 122.820 0.141 0.000 2.544 263 A HA 0.416 4.739 4.320 0.005 0.000 0.291 263 A C -1.602 176.012 177.584 0.050 0.000 1.055 263 A CA -0.841 51.257 52.037 0.103 0.000 0.651 263 A CB 0.819 19.859 19.000 0.066 0.000 1.296 263 A HN 0.038 nan 8.150 nan 0.000 0.431 264 E N 0.197 120.440 120.200 0.071 0.000 2.183 264 E HA 0.598 4.951 4.350 0.005 0.000 0.271 264 E C -1.315 175.294 176.600 0.016 0.000 0.919 264 E CA -0.613 55.810 56.400 0.038 0.000 0.781 264 E CB 1.517 31.288 29.700 0.119 0.000 1.140 264 E HN 0.677 nan 8.360 nan 0.000 0.402 265 I N 6.398 126.958 120.570 -0.017 0.000 2.315 265 I HA 0.215 4.388 4.170 0.005 0.000 0.291 265 I C 0.343 176.459 176.117 -0.003 0.000 1.006 265 I CA -0.094 61.192 61.300 -0.023 0.000 1.265 265 I CB 0.486 38.449 38.000 -0.061 0.000 1.387 265 I HN 0.686 nan 8.210 nan 0.000 0.475 266 I N 4.634 125.212 120.570 0.013 0.000 4.403 266 I HA 0.610 4.783 4.170 0.005 0.000 0.331 266 I C 0.551 176.689 176.117 0.036 0.000 1.327 266 I CA -0.295 61.021 61.300 0.026 0.000 1.175 266 I CB 0.504 38.522 38.000 0.030 0.000 1.165 266 I HN 0.558 nan 8.210 nan 0.000 0.413 267 G N 0.600 109.428 108.800 0.045 0.000 2.719 267 G HA2 0.553 4.516 3.960 0.005 0.000 0.298 267 G HA3 0.553 4.516 3.960 0.005 0.000 0.298 267 G C -2.502 172.482 174.900 0.141 0.000 1.411 267 G CA -0.385 44.760 45.100 0.074 0.000 0.991 267 G HN 0.064 nan 8.290 nan 0.000 0.509 268 Y N 0.777 121.066 120.300 -0.018 0.000 2.401 268 Y HA 0.683 5.236 4.550 0.004 0.000 0.330 268 Y C -0.256 175.636 175.900 -0.014 0.000 1.071 268 Y CA -1.190 56.895 58.100 -0.025 0.000 1.049 268 Y CB 1.953 40.401 38.460 -0.019 0.000 1.239 268 Y HN 0.910 nan 8.280 nan 0.000 0.437 269 G N 5.267 114.000 108.800 -0.112 0.000 2.617 269 G HA2 0.668 4.631 3.960 0.005 0.000 0.306 269 G HA3 0.668 4.631 3.960 0.005 0.000 0.306 269 G C -2.403 172.338 174.900 -0.266 0.000 1.360 269 G CA -0.861 44.118 45.100 -0.202 0.000 0.983 269 G HN 0.476 nan 8.290 nan 0.000 0.496 270 L N 1.391 122.465 121.223 -0.248 0.000 2.381 270 L HA 0.838 5.180 4.340 0.005 0.000 0.268 270 L C 0.364 177.201 176.870 -0.056 0.000 0.997 270 L CA -0.639 54.117 54.840 -0.140 0.000 0.818 270 L CB 2.245 44.217 42.059 -0.145 0.000 1.310 270 L HN 0.821 nan 8.230 nan 0.000 0.416 271 S N -0.017 115.681 115.700 -0.004 0.000 2.656 271 S HA 0.972 5.445 4.470 0.005 0.000 0.273 271 S C -0.763 173.846 174.600 0.014 0.000 1.168 271 S CA -0.354 57.841 58.200 -0.007 0.000 0.817 271 S CB 1.681 64.863 63.200 -0.031 0.000 1.146 271 S HN 0.897 nan 8.310 nan 0.000 0.475 272 G N -0.357 108.444 108.800 0.002 0.000 2.591 272 G HA2 0.557 4.520 3.960 0.005 0.000 0.306 272 G HA3 0.557 4.520 3.960 0.005 0.000 0.306 272 G C -0.649 174.253 174.900 0.004 0.000 1.334 272 G CA -0.651 44.457 45.100 0.014 0.000 0.981 272 G HN 0.544 nan 8.290 nan 0.000 0.491 273 D N 1.495 121.906 120.400 0.019 0.000 2.162 273 D HA 0.103 4.746 4.640 0.005 0.000 0.203 273 D C 2.145 178.497 176.300 0.088 0.000 0.967 273 D CA 1.507 55.526 54.000 0.032 0.000 0.840 273 D CB 0.050 40.890 40.800 0.068 0.000 0.972 273 D HN 0.961 nan 8.370 nan 0.000 0.482 274 A N -0.521 122.356 122.820 0.095 0.000 2.783 274 A HA -0.291 4.031 4.320 0.005 0.000 0.292 274 A C 0.702 178.382 177.584 0.160 0.000 1.495 274 A CA 1.471 53.565 52.037 0.094 0.000 0.787 274 A CB -2.358 16.680 19.000 0.062 0.000 1.017 274 A HN 0.481 nan 8.150 nan 0.000 0.516 275 Y N -0.967 119.359 120.300 0.044 0.000 2.697 275 Y HA 0.438 4.991 4.550 0.005 0.000 0.268 275 Y C 0.868 176.854 175.900 0.144 0.000 1.092 275 Y CA 1.373 59.518 58.100 0.075 0.000 1.304 275 Y CB 0.556 39.056 38.460 0.067 0.000 1.446 275 Y HN 0.684 nan 8.280 nan 0.000 0.491 276 H N 0.370 119.383 119.070 -0.095 0.000 3.064 276 H HA 0.258 4.818 4.556 0.006 0.000 0.352 276 H C 0.845 176.183 175.328 0.017 0.000 1.260 276 H CA 0.200 56.137 56.048 -0.185 0.000 1.160 276 H CB 1.925 31.480 29.762 -0.346 0.000 1.879 276 H HN 0.340 nan 8.280 nan 0.000 0.544 277 I N 0.423 120.770 120.570 -0.372 0.000 2.493 277 I HA -0.082 4.091 4.170 0.005 0.000 0.254 277 I C 1.053 177.272 176.117 0.169 0.000 1.160 277 I CA 1.981 63.223 61.300 -0.097 0.000 1.445 277 I CB -0.158 37.730 38.000 -0.187 0.000 1.086 277 I HN 0.483 nan 8.210 nan 0.000 0.433 278 T N -1.984 112.811 114.554 0.402 0.000 3.010 278 T HA 0.511 4.864 4.350 0.005 0.000 0.253 278 T C 0.870 175.892 174.700 0.536 0.000 0.939 278 T CA 0.281 62.697 62.100 0.525 0.000 0.910 278 T CB -0.182 68.913 68.868 0.379 0.000 1.226 278 T HN 0.333 nan 8.240 nan 0.000 0.508 279 A N 3.972 127.090 122.820 0.497 0.000 2.363 279 A HA 0.698 5.021 4.320 0.005 0.000 0.270 279 A C -2.418 175.368 177.584 0.337 0.000 1.121 279 A CA -1.515 50.668 52.037 0.243 0.000 0.800 279 A CB 0.145 19.073 19.000 -0.119 0.000 1.052 279 A HN 0.340 nan 8.150 nan 0.000 0.493 280 P HA 0.186 nan 4.420 nan 0.000 0.278 280 P C 0.021 177.339 177.300 0.030 0.000 1.258 280 P CA -0.422 62.760 63.100 0.137 0.000 0.811 280 P CB 0.928 32.654 31.700 0.043 0.000 1.063 281 S N 0.552 116.147 115.700 -0.175 0.000 2.537 281 S HA -0.019 4.453 4.470 0.005 0.000 0.286 281 S C 1.377 175.692 174.600 -0.475 0.000 1.299 281 S CA -0.173 57.654 58.200 -0.622 0.000 1.067 281 S CB -0.367 62.592 63.200 -0.403 0.000 0.864 281 S HN 0.282 nan 8.310 nan 0.000 0.494 282 E N 2.612 122.457 120.200 -0.592 0.000 2.268 282 E HA -0.090 4.263 4.350 0.005 0.000 0.195 282 E C 1.987 178.468 176.600 -0.198 0.000 0.995 282 E CA 1.258 57.491 56.400 -0.278 0.000 0.836 282 E CB -0.212 29.372 29.700 -0.193 0.000 0.763 282 E HN 0.783 nan 8.360 nan 0.000 0.491 283 S N -1.150 114.413 115.700 -0.229 0.000 2.528 283 S HA 0.144 4.617 4.470 0.005 0.000 0.219 283 S C 1.710 176.225 174.600 -0.141 0.000 0.985 283 S CA 0.651 58.760 58.200 -0.152 0.000 0.914 283 S CB 0.229 63.344 63.200 -0.141 0.000 0.776 283 S HN 0.246 nan 8.310 nan 0.000 0.526 284 G N 2.218 110.912 108.800 -0.177 0.000 2.180 284 G HA2 -0.435 3.528 3.960 0.005 0.000 0.263 284 G HA3 -0.435 3.528 3.960 0.005 0.000 0.263 284 G C 0.697 175.488 174.900 -0.181 0.000 0.989 284 G CA 1.029 46.018 45.100 -0.185 0.000 0.692 284 G HN 0.830 nan 8.290 nan 0.000 0.526 285 E N -0.084 120.022 120.200 -0.156 0.000 2.077 285 E HA 0.099 4.452 4.350 0.005 0.000 0.193 285 E C 2.487 179.008 176.600 -0.132 0.000 0.989 285 E CA 1.917 58.244 56.400 -0.122 0.000 0.800 285 E CB -1.079 28.565 29.700 -0.093 0.000 0.746 285 E HN 0.680 nan 8.360 nan 0.000 0.452 286 G N 0.888 109.590 108.800 -0.164 0.000 2.459 286 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 286 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 286 G C 1.827 176.584 174.900 -0.239 0.000 1.183 286 G CA 1.500 46.498 45.100 -0.171 0.000 0.776 286 G HN 0.516 nan 8.290 nan 0.000 0.552 287 A N 0.321 122.885 122.820 -0.428 0.000 1.917 287 A HA -0.202 4.121 4.320 0.005 0.000 0.219 287 A C 2.319 179.798 177.584 -0.174 0.000 1.182 287 A CA 2.281 53.972 52.037 -0.576 0.000 0.633 287 A CB -0.628 17.818 19.000 -0.924 0.000 0.819 287 A HN 0.498 nan 8.150 nan 0.000 0.448 288 Q N -0.758 118.962 119.800 -0.134 0.000 2.084 288 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 288 Q C 2.301 178.280 176.000 -0.036 0.000 0.978 288 Q CA 1.569 57.339 55.803 -0.055 0.000 0.844 288 Q CB -0.089 28.616 28.738 -0.055 0.000 0.898 288 Q HN 0.675 nan 8.270 nan 0.000 0.426 289 R N -0.466 120.002 120.500 -0.054 0.000 2.115 289 R HA -0.063 4.279 4.340 0.005 0.000 0.226 289 R C 2.590 178.875 176.300 -0.025 0.000 1.100 289 R CA 1.131 57.208 56.100 -0.037 0.000 0.980 289 R CB -0.258 30.015 30.300 -0.044 0.000 0.875 289 R HN 0.181 nan 8.270 nan 0.000 0.445 290 S N 0.740 116.430 115.700 -0.017 0.000 2.348 290 S HA -0.156 4.316 4.470 0.005 0.000 0.221 290 S C 1.975 176.592 174.600 0.029 0.000 1.033 290 S CA 1.256 59.465 58.200 0.015 0.000 1.010 290 S CB 0.010 63.267 63.200 0.094 0.000 0.891 290 S HN 0.179 nan 8.310 nan 0.000 0.442 291 M N 0.333 119.964 119.600 0.052 0.000 2.086 291 M HA -0.092 4.390 4.480 0.005 0.000 0.261 291 M C 2.361 178.672 176.300 0.018 0.000 1.067 291 M CA 1.363 56.690 55.300 0.044 0.000 1.116 291 M CB -0.435 32.199 32.600 0.057 0.000 1.348 291 M HN 0.346 nan 8.290 nan 0.000 0.407 292 M N 0.155 119.760 119.600 0.008 0.000 2.117 292 M HA -0.111 4.372 4.480 0.005 0.000 0.262 292 M C 2.508 178.805 176.300 -0.004 0.000 1.065 292 M CA 1.790 57.091 55.300 0.002 0.000 1.114 292 M CB -1.537 31.062 32.600 -0.002 0.000 1.361 292 M HN 0.353 nan 8.290 nan 0.000 0.408 293 A N 0.274 123.087 122.820 -0.012 0.000 1.902 293 A HA -0.015 4.308 4.320 0.005 0.000 0.217 293 A C 2.456 180.031 177.584 -0.015 0.000 1.181 293 A CA 2.215 54.238 52.037 -0.023 0.000 0.623 293 A CB -0.926 18.046 19.000 -0.046 0.000 0.818 293 A HN 0.477 nan 8.150 nan 0.000 0.443 294 A N -0.373 122.444 122.820 -0.005 0.000 1.902 294 A HA -0.019 4.304 4.320 0.005 0.000 0.217 294 A C 2.165 179.759 177.584 0.018 0.000 1.181 294 A CA 1.486 53.533 52.037 0.017 0.000 0.623 294 A CB -0.592 18.427 19.000 0.032 0.000 0.818 294 A HN 0.467 nan 8.150 nan 0.000 0.443 295 L N -0.691 120.537 121.223 0.009 0.000 2.093 295 L HA -0.160 4.182 4.340 0.005 0.000 0.208 295 L C 2.616 179.488 176.870 0.003 0.000 1.085 295 L CA 1.798 56.641 54.840 0.004 0.000 0.755 295 L CB -0.326 41.733 42.059 -0.000 0.000 0.904 295 L HN 0.475 nan 8.230 nan 0.000 0.435 296 K N 0.456 120.857 120.400 0.002 0.000 2.062 296 K HA -0.218 4.105 4.320 0.005 0.000 0.205 296 K C 2.340 178.943 176.600 0.005 0.000 1.051 296 K CA 1.076 57.364 56.287 0.001 0.000 0.941 296 K CB 0.087 32.585 32.500 -0.002 0.000 0.719 296 K HN -0.017 nan 8.250 nan 0.000 0.440 297 R N 0.746 121.251 120.500 0.008 0.000 2.096 297 R HA -0.044 4.299 4.340 0.005 0.000 0.235 297 R C 1.762 178.075 176.300 0.021 0.000 1.127 297 R CA 1.765 57.875 56.100 0.017 0.000 0.968 297 R CB -0.557 29.759 30.300 0.028 0.000 0.861 297 R HN 0.273 nan 8.270 nan 0.000 0.440 298 A N -0.181 122.651 122.820 0.020 0.000 2.169 298 A HA 0.022 4.344 4.320 0.005 0.000 0.212 298 A C 0.315 177.905 177.584 0.011 0.000 1.153 298 A CA 0.673 52.721 52.037 0.019 0.000 0.756 298 A CB -0.154 18.857 19.000 0.018 0.000 0.813 298 A HN 0.549 nan 8.150 nan 0.000 0.471 299 Q N -1.221 118.583 119.800 0.007 0.000 2.463 299 Q HA -0.138 4.205 4.340 0.005 0.000 0.299 299 Q C -0.888 175.109 176.000 -0.005 0.000 1.353 299 Q CA 0.527 56.331 55.803 0.001 0.000 0.828 299 Q CB -1.948 26.792 28.738 0.003 0.000 1.157 299 Q HN 0.348 nan 8.270 nan 0.000 0.436 300 V N 1.134 121.042 119.914 -0.009 0.000 2.448 300 V HA 0.338 4.461 4.120 0.005 0.000 0.295 300 V C 0.394 176.469 176.094 -0.032 0.000 1.025 300 V CA -0.797 61.491 62.300 -0.020 0.000 0.859 300 V CB 1.822 33.636 31.823 -0.016 0.000 0.988 300 V HN 0.324 nan 8.190 nan 0.000 0.431 301 N N 2.512 121.181 118.700 -0.052 0.000 2.524 301 N HA 0.137 4.880 4.740 0.005 0.000 0.283 301 N C 1.206 176.644 175.510 -0.121 0.000 1.142 301 N CA -0.110 52.896 53.050 -0.074 0.000 0.984 301 N CB 2.181 40.618 38.487 -0.084 0.000 1.155 301 N HN 0.533 nan 8.380 nan 0.000 0.467 302 V N 0.929 120.771 119.914 -0.121 0.000 2.688 302 V HA -0.177 3.946 4.120 0.005 0.000 0.256 302 V C 2.116 177.978 176.094 -0.386 0.000 1.084 302 V CA 2.005 64.218 62.300 -0.145 0.000 1.103 302 V CB -1.214 30.600 31.823 -0.015 0.000 0.688 302 V HN 0.718 nan 8.190 nan 0.000 0.480 303 S N 0.540 115.841 115.700 -0.665 0.000 2.500 303 S HA -0.138 4.335 4.470 0.005 0.000 0.239 303 S C 1.566 175.913 174.600 -0.422 0.000 0.989 303 S CA 1.447 59.021 58.200 -1.043 0.000 0.951 303 S CB -0.542 62.192 63.200 -0.777 0.000 0.759 303 S HN 0.820 nan 8.310 nan 0.000 0.523 304 E N 0.137 120.190 120.200 -0.244 0.000 2.476 304 E HA 0.322 4.674 4.350 0.005 0.000 0.199 304 E C -0.171 176.386 176.600 -0.072 0.000 1.021 304 E CA -0.278 56.050 56.400 -0.120 0.000 0.907 304 E CB 0.243 29.894 29.700 -0.082 0.000 0.974 304 E HN 0.489 nan 8.360 nan 0.000 0.489 305 L N 1.770 122.944 121.223 -0.081 0.000 2.380 305 L HA 0.056 4.398 4.340 0.005 0.000 0.273 305 L C 0.643 177.515 176.870 0.004 0.000 1.138 305 L CA -0.025 54.797 54.840 -0.029 0.000 0.832 305 L CB 0.750 42.791 42.059 -0.030 0.000 1.124 305 L HN 0.032 nan 8.230 nan 0.000 0.454 306 D N 1.059 121.485 120.400 0.043 0.000 2.597 306 D HA 0.045 4.688 4.640 0.005 0.000 0.261 306 D C -0.669 175.727 176.300 0.161 0.000 1.023 306 D CA 0.753 54.804 54.000 0.084 0.000 0.927 306 D CB 0.732 41.585 40.800 0.087 0.000 1.168 306 D HN 0.315 nan 8.370 nan 0.000 0.491 307 Y N 0.584 120.890 120.300 0.009 0.000 2.479 307 Y HA 0.485 5.037 4.550 0.004 0.000 0.338 307 Y C -1.865 174.044 175.900 0.015 0.000 1.055 307 Y CA -0.973 57.136 58.100 0.015 0.000 1.023 307 Y CB 1.323 39.801 38.460 0.029 0.000 1.287 307 Y HN -0.282 nan 8.280 nan 0.000 0.447 308 I N 5.928 126.003 120.570 -0.825 0.000 2.436 308 I HA 0.286 4.459 4.170 0.005 0.000 0.289 308 I C -0.734 174.788 176.117 -0.992 0.000 1.010 308 I CA -0.864 60.034 61.300 -0.670 0.000 1.098 308 I CB 1.692 39.507 38.000 -0.309 0.000 1.266 308 I HN 0.616 nan 8.210 nan 0.000 0.434 309 N N 5.708 124.032 118.700 -0.627 0.000 2.439 309 N HA 0.410 5.153 4.740 0.005 0.000 0.249 309 N C -0.421 174.991 175.510 -0.164 0.000 1.003 309 N CA -0.145 52.734 53.050 -0.286 0.000 0.942 309 N CB 1.555 40.041 38.487 -0.002 0.000 1.115 309 N HN 0.748 nan 8.380 nan 0.000 0.505 310 A N 2.702 125.462 122.820 -0.100 0.000 2.346 310 A HA 0.075 4.398 4.320 0.005 0.000 0.252 310 A C 1.128 178.654 177.584 -0.097 0.000 1.089 310 A CA -0.098 51.907 52.037 -0.053 0.000 0.797 310 A CB 0.279 19.333 19.000 0.089 0.000 1.047 310 A HN 0.932 nan 8.150 nan 0.000 0.494 311 H N 1.006 119.920 119.070 -0.260 0.000 2.284 311 H HA 0.135 4.694 4.556 0.004 0.000 0.304 311 H C 1.492 176.673 175.328 -0.245 0.000 1.069 311 H CA 1.658 57.502 56.048 -0.340 0.000 1.327 311 H CB -0.658 28.829 29.762 -0.457 0.000 1.387 311 H HN 1.183 nan 8.280 nan 0.000 0.498 312 G N 0.700 109.364 108.800 -0.227 0.000 2.101 312 G HA2 -0.294 3.668 3.960 0.005 0.000 0.247 312 G HA3 -0.294 3.668 3.960 0.005 0.000 0.247 312 G C 0.881 175.513 174.900 -0.445 0.000 0.740 312 G CA 0.971 45.874 45.100 -0.327 0.000 1.130 312 G HN 0.811 nan 8.290 nan 0.000 0.342 313 T N -1.938 112.321 114.554 -0.491 0.000 3.107 313 T HA 0.438 4.791 4.350 0.005 0.000 0.249 313 T C 1.269 175.878 174.700 -0.152 0.000 1.096 313 T CA 0.994 62.839 62.100 -0.426 0.000 1.012 313 T CB 0.387 68.940 68.868 -0.525 0.000 0.977 313 T HN 1.793 nan 8.240 nan 0.000 0.527 314 S N 0.736 116.332 115.700 -0.174 0.000 3.807 314 S HA -0.127 4.346 4.470 0.005 0.000 0.304 314 S C 0.292 174.886 174.600 -0.010 0.000 1.152 314 S CA 0.624 58.766 58.200 -0.096 0.000 0.852 314 S CB -1.987 61.192 63.200 -0.035 0.000 0.924 314 S HN 1.229 nan 8.310 nan 0.000 0.545 315 T N -1.825 112.725 114.554 -0.006 0.000 2.910 315 T HA 0.753 5.106 4.350 0.005 0.000 0.287 315 T C 1.163 175.881 174.700 0.031 0.000 1.050 315 T CA -0.568 61.567 62.100 0.058 0.000 1.011 315 T CB 0.942 69.894 68.868 0.140 0.000 1.195 315 T HN -0.008 nan 8.240 nan 0.000 0.540 316 M N 0.847 120.480 119.600 0.055 0.000 2.279 316 M HA 0.219 4.702 4.480 0.005 0.000 0.264 316 M C 2.350 178.678 176.300 0.046 0.000 1.062 316 M CA 1.113 56.439 55.300 0.044 0.000 1.099 316 M CB -1.611 31.019 32.600 0.048 0.000 1.394 316 M HN 0.921 nan 8.290 nan 0.000 0.426 317 A N -0.521 122.337 122.820 0.063 0.000 2.178 317 A HA -0.148 4.174 4.320 0.005 0.000 0.218 317 A C 1.691 179.317 177.584 0.069 0.000 1.157 317 A CA 1.515 53.593 52.037 0.069 0.000 0.689 317 A CB -0.792 18.269 19.000 0.102 0.000 0.787 317 A HN 0.405 nan 8.150 nan 0.000 0.465 318 D N 0.002 120.416 120.400 0.024 0.000 2.149 318 D HA -0.177 4.466 4.640 0.005 0.000 0.194 318 D C 2.079 178.469 176.300 0.150 0.000 1.001 318 D CA 2.056 56.048 54.000 -0.014 0.000 0.849 318 D CB -0.408 40.250 40.800 -0.236 0.000 0.939 318 D HN 0.524 nan 8.370 nan 0.000 0.449 319 V N -1.552 118.438 119.914 0.126 0.000 3.129 319 V HA 0.021 4.144 4.120 0.005 0.000 0.259 319 V C 2.195 178.341 176.094 0.087 0.000 1.116 319 V CA 0.500 62.882 62.300 0.137 0.000 1.127 319 V CB -0.575 31.307 31.823 0.099 0.000 0.742 319 V HN 0.093 nan 8.190 nan 0.000 0.474 320 I N 1.115 121.723 120.570 0.064 0.000 2.202 320 I HA -0.193 3.979 4.170 0.005 0.000 0.242 320 I C 2.755 178.892 176.117 0.033 0.000 1.091 320 I CA 2.270 63.583 61.300 0.021 0.000 1.368 320 I CB -0.328 37.665 38.000 -0.013 0.000 1.058 320 I HN 0.416 nan 8.210 nan 0.000 0.410 321 E N 1.169 121.427 120.200 0.096 0.000 2.077 321 E HA -0.274 4.079 4.350 0.005 0.000 0.193 321 E C 2.252 178.934 176.600 0.136 0.000 0.989 321 E CA 1.204 57.698 56.400 0.157 0.000 0.800 321 E CB -0.026 29.865 29.700 0.319 0.000 0.746 321 E HN 0.290 nan 8.360 nan 0.000 0.452 322 L N 1.145 122.456 121.223 0.147 0.000 2.012 322 L HA -0.131 4.212 4.340 0.005 0.000 0.210 322 L C 2.331 179.219 176.870 0.029 0.000 1.073 322 L CA 2.385 57.270 54.840 0.076 0.000 0.748 322 L CB -0.985 41.115 42.059 0.068 0.000 0.891 322 L HN 0.196 nan 8.230 nan 0.000 0.431 323 A N -0.585 122.252 122.820 0.029 0.000 1.902 323 A HA -0.109 4.214 4.320 0.005 0.000 0.217 323 A C 2.452 180.036 177.584 0.001 0.000 1.181 323 A CA 1.936 53.977 52.037 0.007 0.000 0.623 323 A CB -1.182 17.818 19.000 0.001 0.000 0.818 323 A HN 0.606 nan 8.150 nan 0.000 0.443 324 A N -0.607 122.214 122.820 0.002 0.000 1.902 324 A HA -0.008 4.314 4.320 0.005 0.000 0.217 324 A C 2.224 179.816 177.584 0.012 0.000 1.181 324 A CA 1.795 53.828 52.037 -0.008 0.000 0.623 324 A CB -0.927 18.054 19.000 -0.032 0.000 0.818 324 A HN 0.398 nan 8.150 nan 0.000 0.443 325 V N 0.064 119.996 119.914 0.030 0.000 2.343 325 V HA -0.267 3.856 4.120 0.005 0.000 0.247 325 V C 2.387 178.489 176.094 0.013 0.000 1.051 325 V CA 2.265 64.581 62.300 0.026 0.000 1.036 325 V CB -0.844 30.992 31.823 0.021 0.000 0.654 325 V HN 0.637 nan 8.190 nan 0.000 0.451 326 E N -0.229 119.973 120.200 0.004 0.000 2.085 326 E HA -0.222 4.131 4.350 0.005 0.000 0.194 326 E C 2.503 179.111 176.600 0.013 0.000 0.994 326 E CA 1.183 57.584 56.400 0.001 0.000 0.801 326 E CB -0.155 29.540 29.700 -0.008 0.000 0.743 326 E HN 0.531 nan 8.360 nan 0.000 0.453 327 R N 0.202 120.708 120.500 0.010 0.000 2.075 327 R HA -0.084 4.259 4.340 0.005 0.000 0.232 327 R C 2.433 178.749 176.300 0.026 0.000 1.126 327 R CA 0.973 57.081 56.100 0.013 0.000 0.963 327 R CB -0.276 30.024 30.300 0.001 0.000 0.858 327 R HN 0.068 nan 8.270 nan 0.000 0.435 328 V N 1.501 121.431 119.914 0.027 0.000 2.343 328 V HA -0.208 3.915 4.120 0.005 0.000 0.247 328 V C 2.229 178.361 176.094 0.063 0.000 1.051 328 V CA 1.614 63.935 62.300 0.036 0.000 1.036 328 V CB -0.303 31.537 31.823 0.029 0.000 0.654 328 V HN 0.283 nan 8.190 nan 0.000 0.451 329 L N -0.873 120.391 121.223 0.068 0.000 2.209 329 L HA 0.227 4.570 4.340 0.005 0.000 0.207 329 L C 1.984 178.954 176.870 0.167 0.000 1.094 329 L CA 0.887 55.798 54.840 0.117 0.000 0.790 329 L CB -1.012 41.097 42.059 0.083 0.000 0.932 329 L HN 0.531 nan 8.230 nan 0.000 0.447 330 G N 0.447 109.306 108.800 0.098 0.000 2.660 330 G HA2 -0.499 3.464 3.960 0.005 0.000 0.321 330 G HA3 -0.499 3.464 3.960 0.005 0.000 0.321 330 G C 0.720 175.654 174.900 0.056 0.000 1.246 330 G CA 1.090 46.241 45.100 0.084 0.000 1.000 330 G HN 0.324 nan 8.290 nan 0.000 0.550 331 Y N 0.945 121.168 120.300 -0.128 0.000 2.384 331 Y HA 0.004 4.557 4.550 0.005 0.000 0.289 331 Y C 2.557 178.229 175.900 -0.379 0.000 1.152 331 Y CA 2.415 60.329 58.100 -0.310 0.000 1.258 331 Y CB -0.230 37.934 38.460 -0.494 0.000 0.979 331 Y HN 0.432 nan 8.280 nan 0.000 0.549 332 Y N -0.908 119.380 120.300 -0.020 0.000 2.466 332 Y HA 0.268 4.821 4.550 0.005 0.000 0.272 332 Y C 2.221 178.063 175.900 -0.098 0.000 1.169 332 Y CA 0.123 58.174 58.100 -0.082 0.000 1.285 332 Y CB -0.694 37.775 38.460 0.014 0.000 1.078 332 Y HN 0.197 nan 8.280 nan 0.000 0.523 333 A N 1.154 123.968 122.820 -0.010 0.000 1.917 333 A HA -0.174 4.149 4.320 0.005 0.000 0.219 333 A C -0.254 177.302 177.584 -0.046 0.000 1.182 333 A CA 1.644 53.668 52.037 -0.021 0.000 0.633 333 A CB -1.569 17.406 19.000 -0.041 0.000 0.819 333 A HN 0.254 nan 8.150 nan 0.000 0.448 334 P HA -0.102 nan 4.420 nan 0.000 0.233 334 P C 1.126 178.397 177.300 -0.048 0.000 1.167 334 P CA 1.301 64.350 63.100 -0.085 0.000 0.770 334 P CB -0.025 31.594 31.700 -0.135 0.000 0.837 335 Q N -1.445 118.345 119.800 -0.017 0.000 2.247 335 Q HA 0.161 4.504 4.340 0.005 0.000 0.211 335 Q C -0.260 175.761 176.000 0.036 0.000 0.861 335 Q CA 0.148 55.963 55.803 0.019 0.000 0.949 335 Q CB 0.257 29.026 28.738 0.051 0.000 1.115 335 Q HN -0.046 nan 8.270 nan 0.000 0.507 336 V N 1.438 121.370 119.914 0.030 0.000 2.483 336 V HA 0.356 4.479 4.120 0.005 0.000 0.295 336 V C -0.124 175.990 176.094 0.033 0.000 1.035 336 V CA -0.721 61.599 62.300 0.035 0.000 0.896 336 V CB 1.775 33.610 31.823 0.020 0.000 0.986 336 V HN 0.177 nan 8.190 nan 0.000 0.447 337 S N 5.086 120.836 115.700 0.085 0.000 2.541 337 S HA 0.724 5.197 4.470 0.005 0.000 0.283 337 S C -0.407 174.246 174.600 0.088 0.000 1.196 337 S CA -0.453 57.820 58.200 0.123 0.000 1.062 337 S CB 1.023 64.352 63.200 0.215 0.000 1.009 337 S HN 0.758 nan 8.310 nan 0.000 0.502 338 M N 3.455 123.067 119.600 0.019 0.000 2.326 338 M HA 0.510 4.992 4.480 0.005 0.000 0.292 338 M C -1.150 175.151 176.300 0.001 0.000 1.081 338 M CA -0.197 55.042 55.300 -0.102 0.000 0.919 338 M CB 1.526 34.044 32.600 -0.136 0.000 1.634 338 M HN 0.743 nan 8.290 nan 0.000 0.451 339 S N 2.168 117.903 115.700 0.059 0.000 2.618 339 S HA 0.693 5.166 4.470 0.005 0.000 0.277 339 S C -1.136 173.552 174.600 0.146 0.000 1.138 339 S CA -0.832 57.458 58.200 0.150 0.000 0.844 339 S CB 1.998 65.328 63.200 0.217 0.000 1.127 339 S HN 0.677 nan 8.310 nan 0.000 0.474 340 S N 0.802 116.598 115.700 0.159 0.000 2.474 340 S HA 0.469 4.942 4.470 0.005 0.000 0.321 340 S C 0.950 175.584 174.600 0.056 0.000 1.080 340 S CA -0.143 58.104 58.200 0.079 0.000 1.106 340 S CB 0.414 63.617 63.200 0.006 0.000 0.984 340 S HN 0.938 nan 8.310 nan 0.000 0.464 341 T N 2.472 117.075 114.554 0.081 0.000 3.148 341 T HA 0.144 4.497 4.350 0.005 0.000 0.253 341 T C 1.277 176.015 174.700 0.063 0.000 1.134 341 T CA 0.223 62.372 62.100 0.081 0.000 1.051 341 T CB -0.159 68.820 68.868 0.185 0.000 0.959 341 T HN 0.608 nan 8.240 nan 0.000 0.525 342 K N 1.910 122.314 120.400 0.007 0.000 2.362 342 K HA -0.051 4.272 4.320 0.005 0.000 0.200 342 K C 2.592 179.183 176.600 -0.015 0.000 1.046 342 K CA 1.253 57.522 56.287 -0.031 0.000 0.952 342 K CB -0.201 32.207 32.500 -0.152 0.000 0.753 342 K HN 0.615 nan 8.250 nan 0.000 0.466 343 S N -0.035 115.656 115.700 -0.016 0.000 2.442 343 S HA -0.076 4.397 4.470 0.005 0.000 0.236 343 S C 1.883 176.485 174.600 0.002 0.000 1.007 343 S CA 1.321 59.515 58.200 -0.010 0.000 0.965 343 S CB 0.071 63.267 63.200 -0.008 0.000 0.773 343 S HN 0.068 nan 8.310 nan 0.000 0.504 344 S N 1.484 117.188 115.700 0.006 0.000 2.506 344 S HA 0.373 4.846 4.470 0.005 0.000 0.230 344 S C 1.555 176.173 174.600 0.031 0.000 1.066 344 S CA 0.391 58.594 58.200 0.004 0.000 0.940 344 S CB -0.123 63.057 63.200 -0.032 0.000 0.818 344 S HN 0.779 nan 8.310 nan 0.000 0.518 345 I N -1.068 119.537 120.570 0.059 0.000 4.081 345 I HA 0.554 4.727 4.170 0.005 0.000 0.333 345 I C 0.806 176.965 176.117 0.071 0.000 1.413 345 I CA -0.209 61.138 61.300 0.078 0.000 1.110 345 I CB -0.193 37.889 38.000 0.136 0.000 1.082 345 I HN 0.272 nan 8.210 nan 0.000 0.402 346 G N 2.425 111.264 108.800 0.064 0.000 2.645 346 G HA2 -0.331 3.632 3.960 0.005 0.000 0.246 346 G HA3 -0.331 3.632 3.960 0.005 0.000 0.246 346 G C -0.737 174.218 174.900 0.092 0.000 1.322 346 G CA 0.231 45.384 45.100 0.087 0.000 0.898 346 G HN 0.716 nan 8.290 nan 0.000 0.573 347 H N 0.362 119.416 119.070 -0.027 0.000 2.641 347 H HA 0.581 5.140 4.556 0.005 0.000 0.295 347 H C 0.986 176.244 175.328 -0.117 0.000 1.070 347 H CA -1.092 54.861 56.048 -0.158 0.000 1.257 347 H CB 0.812 30.326 29.762 -0.414 0.000 1.393 347 H HN 0.327 nan 8.280 nan 0.000 0.464 348 L N 6.253 127.571 121.223 0.158 0.000 2.627 348 L HA 0.062 4.405 4.340 0.005 0.000 0.233 348 L C 1.430 178.269 176.870 -0.052 0.000 1.144 348 L CA 0.556 55.409 54.840 0.023 0.000 0.892 348 L CB -1.040 41.026 42.059 0.012 0.000 1.039 348 L HN 0.766 nan 8.230 nan 0.000 0.442 349 L N -1.221 119.876 121.223 -0.210 0.000 5.154 349 L HA -0.427 3.915 4.340 0.005 0.000 0.053 349 L C 1.951 178.808 176.870 -0.021 0.000 3.137 349 L CA 1.431 56.107 54.840 -0.273 0.000 1.466 349 L CB -1.779 40.126 42.059 -0.257 0.000 2.980 349 L HN 0.281 nan 8.230 nan 0.000 0.938 350 G N -1.254 107.540 108.800 -0.009 0.000 2.479 350 G HA2 0.008 3.971 3.960 0.005 0.000 0.220 350 G HA3 0.008 3.971 3.960 0.005 0.000 0.220 350 G C 1.194 176.103 174.900 0.015 0.000 1.115 350 G CA 1.283 46.394 45.100 0.018 0.000 0.757 350 G HN 0.864 nan 8.290 nan 0.000 0.560 351 A N 0.131 122.954 122.820 0.006 0.000 2.267 351 A HA 0.680 5.002 4.320 0.005 0.000 0.213 351 A C 2.521 180.080 177.584 -0.041 0.000 1.192 351 A CA 1.236 53.263 52.037 -0.016 0.000 0.851 351 A CB -0.159 18.830 19.000 -0.019 0.000 0.881 351 A HN 0.513 nan 8.150 nan 0.000 0.494 352 A N 0.136 122.953 122.820 -0.006 0.000 1.883 352 A HA 0.060 4.382 4.320 0.005 0.000 0.217 352 A C 2.301 179.846 177.584 -0.065 0.000 1.186 352 A CA 1.930 53.961 52.037 -0.010 0.000 0.624 352 A CB -1.258 17.787 19.000 0.075 0.000 0.822 352 A HN 0.716 nan 8.150 nan 0.000 0.444 353 G N -1.094 107.672 108.800 -0.057 0.000 2.443 353 G HA2 0.108 4.070 3.960 0.005 0.000 0.219 353 G HA3 0.108 4.070 3.960 0.005 0.000 0.219 353 G C 1.586 176.414 174.900 -0.120 0.000 1.131 353 G CA 1.290 46.337 45.100 -0.090 0.000 0.775 353 G HN 0.778 nan 8.290 nan 0.000 0.547 354 A N 1.016 123.763 122.820 -0.123 0.000 1.903 354 A HA 0.486 4.809 4.320 0.005 0.000 0.213 354 A C 2.766 180.211 177.584 -0.231 0.000 1.185 354 A CA 1.704 53.648 52.037 -0.154 0.000 0.628 354 A CB -0.654 18.272 19.000 -0.123 0.000 0.830 354 A HN 0.610 nan 8.150 nan 0.000 0.446 355 A N 0.144 122.803 122.820 -0.268 0.000 1.902 355 A HA -0.182 4.141 4.320 0.005 0.000 0.217 355 A C 1.881 179.061 177.584 -0.673 0.000 1.181 355 A CA 1.774 53.519 52.037 -0.487 0.000 0.623 355 A CB -0.517 18.230 19.000 -0.421 0.000 0.818 355 A HN 0.615 nan 8.150 nan 0.000 0.443 356 E N -0.327 119.666 120.200 -0.343 0.000 2.150 356 E HA -0.013 4.340 4.350 0.005 0.000 0.193 356 E C 2.263 178.805 176.600 -0.096 0.000 0.985 356 E CA 0.777 57.093 56.400 -0.140 0.000 0.814 356 E CB -0.261 29.421 29.700 -0.031 0.000 0.752 356 E HN 0.622 nan 8.360 nan 0.000 0.466 357 A N 1.235 123.963 122.820 -0.154 0.000 1.902 357 A HA -0.190 4.132 4.320 0.005 0.000 0.217 357 A C 2.164 179.650 177.584 -0.164 0.000 1.181 357 A CA 1.078 53.036 52.037 -0.131 0.000 0.623 357 A CB -0.598 18.313 19.000 -0.149 0.000 0.818 357 A HN 0.145 nan 8.150 nan 0.000 0.443 358 I N -1.308 119.103 120.570 -0.265 0.000 2.127 358 I HA -0.274 3.899 4.170 0.005 0.000 0.241 358 I C 2.273 178.257 176.117 -0.221 0.000 1.075 358 I CA 1.478 62.590 61.300 -0.314 0.000 1.334 358 I CB -0.585 37.183 38.000 -0.387 0.000 1.040 358 I HN 0.270 nan 8.210 nan 0.000 0.405 359 F N 0.831 120.691 119.950 -0.151 0.000 2.120 359 F HA -0.268 4.262 4.527 0.004 0.000 0.300 359 F C 2.788 178.515 175.800 -0.120 0.000 1.095 359 F CA 0.788 58.727 58.000 -0.102 0.000 1.249 359 F CB -1.769 37.332 39.000 0.170 0.000 0.995 359 F HN 0.211 nan 8.300 nan 0.000 0.480 360 C N -0.668 118.720 119.300 0.145 0.000 2.429 360 C HA -0.111 4.351 4.460 0.005 0.000 0.277 360 C C 2.953 177.939 174.990 -0.007 0.000 1.262 360 C CA 0.773 59.871 59.018 0.133 0.000 1.733 360 C CB -1.108 26.707 27.740 0.125 0.000 2.010 360 C HN 0.292 nan 8.230 nan 0.000 0.483 361 V N 1.015 120.865 119.914 -0.107 0.000 2.332 361 V HA -0.223 3.899 4.120 0.005 0.000 0.248 361 V C 2.268 178.234 176.094 -0.214 0.000 1.055 361 V CA 1.911 64.119 62.300 -0.153 0.000 1.038 361 V CB -0.571 31.101 31.823 -0.252 0.000 0.651 361 V HN 0.564 nan 8.190 nan 0.000 0.450 362 L N -0.207 120.756 121.223 -0.432 0.000 2.217 362 L HA -0.037 4.305 4.340 0.005 0.000 0.211 362 L C 2.688 179.343 176.870 -0.359 0.000 1.107 362 L CA 1.081 55.508 54.840 -0.688 0.000 0.783 362 L CB -0.763 40.278 42.059 -1.697 0.000 0.919 362 L HN 0.341 nan 8.230 nan 0.000 0.442 363 A N 0.685 123.400 122.820 -0.174 0.000 1.908 363 A HA -0.194 4.129 4.320 0.005 0.000 0.218 363 A C 2.210 179.807 177.584 0.021 0.000 1.181 363 A CA 1.591 53.658 52.037 0.050 0.000 0.627 363 A CB -0.581 18.374 19.000 -0.075 0.000 0.818 363 A HN 0.347 nan 8.150 nan 0.000 0.445 364 I N -1.240 119.332 120.570 0.003 0.000 2.202 364 I HA -0.225 3.947 4.170 0.005 0.000 0.242 364 I C 2.707 178.844 176.117 0.033 0.000 1.091 364 I CA 1.591 62.907 61.300 0.027 0.000 1.368 364 I CB -0.347 37.675 38.000 0.037 0.000 1.058 364 I HN 0.362 nan 8.210 nan 0.000 0.410 365 R N 0.901 121.414 120.500 0.022 0.000 2.091 365 R HA -0.202 4.141 4.340 0.005 0.000 0.238 365 R C 0.837 177.174 176.300 0.062 0.000 1.136 365 R CA 2.047 58.175 56.100 0.048 0.000 0.959 365 R CB -0.051 30.284 30.300 0.058 0.000 0.856 365 R HN 0.304 nan 8.270 nan 0.000 0.437 366 D N -0.037 120.419 120.400 0.094 0.000 2.395 366 D HA 0.075 4.718 4.640 0.005 0.000 0.213 366 D C -0.441 175.916 176.300 0.094 0.000 1.110 366 D CA -0.016 54.064 54.000 0.133 0.000 0.835 366 D CB 0.100 41.065 40.800 0.276 0.000 0.965 366 D HN 0.183 nan 8.370 nan 0.000 0.505 367 N N 0.965 119.703 118.700 0.064 0.000 2.699 367 N HA -0.224 4.518 4.740 0.005 0.000 0.256 367 N C -0.467 175.051 175.510 0.013 0.000 0.993 367 N CA 0.561 53.629 53.050 0.031 0.000 0.759 367 N CB -0.782 37.718 38.487 0.022 0.000 0.906 367 N HN 0.415 nan 8.380 nan 0.000 0.541 368 I N -0.543 120.034 120.570 0.011 0.000 2.644 368 I HA 0.450 4.622 4.170 0.005 0.000 0.291 368 I C -0.766 175.263 176.117 -0.146 0.000 1.180 368 I CA -0.690 60.582 61.300 -0.046 0.000 1.040 368 I CB 1.709 39.686 38.000 -0.037 0.000 1.255 368 I HN 0.116 nan 8.210 nan 0.000 0.422 369 A N 8.694 131.377 122.820 -0.227 0.000 2.276 369 A HA 0.717 5.039 4.320 0.005 0.000 0.300 369 A C -2.635 174.787 177.584 -0.271 0.000 1.235 369 A CA -1.477 50.311 52.037 -0.416 0.000 0.867 369 A CB -0.065 18.781 19.000 -0.257 0.000 1.137 369 A HN 0.413 nan 8.150 nan 0.000 0.527 370 P HA 0.239 nan 4.420 nan 0.000 0.268 370 P C 0.062 177.305 177.300 -0.095 0.000 1.208 370 P CA 0.165 63.134 63.100 -0.218 0.000 0.777 370 P CB 0.679 32.272 31.700 -0.178 0.000 0.875 371 A N 2.037 124.791 122.820 -0.111 0.000 2.304 371 A HA 0.416 4.739 4.320 0.005 0.000 0.271 371 A C 0.034 177.606 177.584 -0.021 0.000 1.091 371 A CA 0.008 52.012 52.037 -0.056 0.000 0.812 371 A CB -0.252 18.710 19.000 -0.063 0.000 1.056 371 A HN 0.474 nan 8.150 nan 0.000 0.489 372 T N 3.062 117.609 114.554 -0.012 0.000 2.794 372 T HA 0.398 4.751 4.350 0.005 0.000 0.304 372 T C 0.263 174.937 174.700 -0.043 0.000 0.973 372 T CA 0.008 62.111 62.100 0.004 0.000 0.972 372 T CB -0.450 68.452 68.868 0.057 0.000 0.952 372 T HN 0.408 nan 8.240 nan 0.000 0.509 373 L N 3.545 124.758 121.223 -0.017 0.000 2.467 373 L HA 0.163 4.506 4.340 0.005 0.000 0.270 373 L C 0.965 177.843 176.870 0.014 0.000 1.205 373 L CA -0.353 54.494 54.840 0.011 0.000 0.828 373 L CB 0.082 42.152 42.059 0.019 0.000 1.101 373 L HN 0.702 nan 8.230 nan 0.000 0.479 374 N N 0.130 118.883 118.700 0.087 0.000 2.878 374 N HA -0.190 4.553 4.740 0.005 0.000 0.247 374 N C -0.307 175.241 175.510 0.062 0.000 1.021 374 N CA 0.559 53.670 53.050 0.102 0.000 0.873 374 N CB -1.018 37.502 38.487 0.054 0.000 1.128 374 N HN 0.345 nan 8.380 nan 0.000 0.571 375 L N 2.367 123.538 121.223 -0.087 0.000 2.391 375 L HA 0.155 4.498 4.340 0.005 0.000 0.249 375 L C 1.436 178.278 176.870 -0.047 0.000 1.308 375 L CA 0.496 55.272 54.840 -0.107 0.000 1.209 375 L CB -0.008 41.953 42.059 -0.163 0.000 1.401 375 L HN 0.010 nan 8.230 nan 0.000 0.416 376 E N 1.114 121.378 120.200 0.108 0.000 2.086 376 E HA 0.075 4.427 4.350 0.005 0.000 0.190 376 E C -0.103 176.557 176.600 0.098 0.000 0.975 376 E CA 0.636 57.138 56.400 0.170 0.000 0.813 376 E CB 0.189 29.970 29.700 0.134 0.000 0.768 376 E HN 0.590 nan 8.360 nan 0.000 0.457 377 N N 1.606 120.344 118.700 0.064 0.000 2.648 377 N HA 0.255 4.998 4.740 0.005 0.000 0.261 377 N C -2.810 172.726 175.510 0.043 0.000 1.138 377 N CA -1.257 51.821 53.050 0.047 0.000 0.804 377 N CB 1.931 40.442 38.487 0.041 0.000 1.237 377 N HN -0.119 nan 8.380 nan 0.000 0.532 378 P HA 0.076 nan 4.420 nan 0.000 0.265 378 P C 0.836 178.163 177.300 0.045 0.000 1.193 378 P CA 0.196 63.324 63.100 0.046 0.000 0.765 378 P CB 0.933 32.643 31.700 0.018 0.000 0.823 379 S N 1.939 117.676 115.700 0.062 0.000 2.399 379 S HA -0.050 4.423 4.470 0.005 0.000 0.231 379 S C 1.076 175.698 174.600 0.037 0.000 1.022 379 S CA 0.957 59.187 58.200 0.050 0.000 0.983 379 S CB -0.728 62.509 63.200 0.061 0.000 0.803 379 S HN 0.547 nan 8.310 nan 0.000 0.480 380 I N -1.790 118.801 120.570 0.035 0.000 2.802 380 I HA 0.573 4.745 4.170 0.005 0.000 0.298 380 I C -1.135 174.982 176.117 0.000 0.000 1.176 380 I CA -1.089 60.221 61.300 0.017 0.000 1.025 380 I CB 1.682 39.693 38.000 0.018 0.000 1.243 380 I HN -0.335 nan 8.210 nan 0.000 0.424 381 E N 2.572 122.768 120.200 -0.006 0.000 2.331 381 E HA 0.473 4.826 4.350 0.005 0.000 0.272 381 E C -0.492 176.092 176.600 -0.027 0.000 1.036 381 E CA -0.030 56.359 56.400 -0.017 0.000 0.864 381 E CB 1.765 31.457 29.700 -0.013 0.000 1.035 381 E HN 0.757 nan 8.360 nan 0.000 0.408 382 T N 0.731 115.259 114.554 -0.042 0.000 2.864 382 T HA 0.296 4.649 4.350 0.005 0.000 0.299 382 T C 0.334 175.001 174.700 -0.055 0.000 1.166 382 T CA -0.658 61.411 62.100 -0.052 0.000 1.007 382 T CB 0.892 69.714 68.868 -0.077 0.000 1.219 382 T HN 0.319 nan 8.240 nan 0.000 0.506 383 K N 1.547 121.913 120.400 -0.055 0.000 2.400 383 K HA 0.279 4.601 4.320 0.005 0.000 0.194 383 K C 0.551 177.113 176.600 -0.063 0.000 1.033 383 K CA 0.292 56.543 56.287 -0.059 0.000 1.021 383 K CB 0.031 32.492 32.500 -0.065 0.000 0.808 383 K HN 0.545 nan 8.250 nan 0.000 0.505 384 I N 2.630 123.158 120.570 -0.070 0.000 2.496 384 I HA -0.052 4.120 4.170 0.005 0.000 0.285 384 I C 0.244 176.313 176.117 -0.080 0.000 1.080 384 I CA -0.425 60.831 61.300 -0.074 0.000 1.404 384 I CB 0.366 38.310 38.000 -0.093 0.000 1.403 384 I HN 0.002 nan 8.210 nan 0.000 0.539 385 D N 7.040 127.406 120.400 -0.056 0.000 2.342 385 D HA 0.094 4.737 4.640 0.005 0.000 0.260 385 D C 0.488 176.752 176.300 -0.059 0.000 1.278 385 D CA 0.147 54.119 54.000 -0.047 0.000 0.910 385 D CB 0.660 41.450 40.800 -0.016 0.000 1.079 385 D HN 0.411 nan 8.370 nan 0.000 0.496 386 L N 3.477 124.643 121.223 -0.095 0.000 2.611 386 L HA 0.086 4.429 4.340 0.005 0.000 0.229 386 L C 0.476 177.312 176.870 -0.056 0.000 1.137 386 L CA -0.401 54.365 54.840 -0.124 0.000 0.901 386 L CB -0.014 41.905 42.059 -0.233 0.000 1.098 386 L HN 0.338 nan 8.230 nan 0.000 0.456 387 V N -0.232 119.661 119.914 -0.035 0.000 5.820 387 V HA -0.176 3.947 4.120 0.005 0.000 0.300 387 V C -2.081 173.976 176.094 -0.062 0.000 0.585 387 V CA -0.310 61.976 62.300 -0.024 0.000 0.629 387 V CB -2.018 29.814 31.823 0.015 0.000 0.291 387 V HN 0.335 nan 8.190 nan 0.000 0.887 388 P HA 0.162 nan 4.420 nan 0.000 0.268 388 P C 1.053 178.234 177.300 -0.197 0.000 1.204 388 P CA 0.938 63.867 63.100 -0.286 0.000 0.768 388 P CB 0.712 32.181 31.700 -0.384 0.000 0.842 389 H N -0.512 118.553 119.070 -0.009 0.000 4.919 389 H HA -0.167 4.391 4.556 0.003 0.000 0.068 389 H C 0.019 175.322 175.328 -0.042 0.000 0.578 389 H CA 1.637 57.672 56.048 -0.022 0.000 1.013 389 H CB -1.377 28.373 29.762 -0.019 0.000 0.454 389 H HN 0.534 nan 8.280 nan 0.000 0.774 390 K N 1.784 122.228 120.400 0.074 0.000 2.375 390 K HA 0.447 4.770 4.320 0.005 0.000 0.249 390 K C -2.678 173.896 176.600 -0.044 0.000 0.942 390 K CA -1.731 54.555 56.287 -0.001 0.000 0.806 390 K CB 2.871 35.372 32.500 0.003 0.000 1.227 390 K HN -0.056 nan 8.250 nan 0.000 0.430 391 P HA 0.090 nan 4.420 nan 0.000 0.272 391 P C -1.089 176.159 177.300 -0.086 0.000 1.230 391 P CA -0.356 62.673 63.100 -0.119 0.000 0.788 391 P CB 0.573 32.156 31.700 -0.194 0.000 0.949 392 R N 1.431 121.882 120.500 -0.081 0.000 2.393 392 R HA 0.233 4.575 4.340 0.005 0.000 0.315 392 R C -0.499 175.766 176.300 -0.060 0.000 0.952 392 R CA -0.420 55.647 56.100 -0.055 0.000 0.842 392 R CB 0.703 30.985 30.300 -0.031 0.000 1.163 392 R HN 0.448 nan 8.270 nan 0.000 0.450 393 E N 5.050 125.221 120.200 -0.047 0.000 2.290 393 E HA 0.144 4.496 4.350 0.005 0.000 0.277 393 E C -0.464 176.124 176.600 -0.021 0.000 1.035 393 E CA -0.019 56.360 56.400 -0.035 0.000 0.873 393 E CB 0.940 30.623 29.700 -0.029 0.000 1.029 393 E HN 0.575 nan 8.360 nan 0.000 0.419 394 R N 1.324 121.815 120.500 -0.015 0.000 2.712 394 R HA 0.283 4.626 4.340 0.005 0.000 0.272 394 R C -1.193 175.110 176.300 0.004 0.000 1.032 394 R CA -1.136 54.962 56.100 -0.003 0.000 0.874 394 R CB 0.765 31.066 30.300 0.003 0.000 1.256 394 R HN 0.188 nan 8.270 nan 0.000 0.468 395 K N 1.907 122.314 120.400 0.011 0.000 2.436 395 K HA 0.169 4.492 4.320 0.005 0.000 0.282 395 K C -0.855 175.761 176.600 0.026 0.000 1.044 395 K CA 0.142 56.439 56.287 0.016 0.000 1.028 395 K CB 0.295 32.804 32.500 0.016 0.000 0.919 395 K HN 0.512 nan 8.250 nan 0.000 0.474 396 I N 5.041 125.628 120.570 0.028 0.000 2.476 396 I HA 0.113 4.286 4.170 0.005 0.000 0.281 396 I C -0.434 175.709 176.117 0.044 0.000 1.040 396 I CA -0.585 60.743 61.300 0.046 0.000 1.094 396 I CB 1.734 39.757 38.000 0.038 0.000 1.219 396 I HN 0.714 nan 8.210 nan 0.000 0.450 397 D N 2.632 123.058 120.400 0.043 0.000 2.470 397 D HA 0.125 4.768 4.640 0.005 0.000 0.238 397 D C 0.220 176.544 176.300 0.040 0.000 1.054 397 D CA 0.915 54.936 54.000 0.034 0.000 0.896 397 D CB 1.114 41.925 40.800 0.017 0.000 1.118 397 D HN 0.348 nan 8.370 nan 0.000 0.497 398 T N 1.174 115.756 114.554 0.046 0.000 2.879 398 T HA 0.549 4.901 4.350 0.005 0.000 0.290 398 T C -0.234 174.503 174.700 0.062 0.000 0.993 398 T CA -0.731 61.393 62.100 0.041 0.000 0.975 398 T CB 2.519 71.397 68.868 0.016 0.000 0.981 398 T HN -0.088 nan 8.240 nan 0.000 0.439 399 V N 1.379 121.330 119.914 0.062 0.000 2.962 399 V HA 0.948 5.070 4.120 0.005 0.000 0.313 399 V C -1.342 174.762 176.094 0.017 0.000 1.099 399 V CA -1.230 61.115 62.300 0.076 0.000 0.971 399 V CB 1.955 33.872 31.823 0.156 0.000 1.028 399 V HN 0.755 nan 8.190 nan 0.000 0.430 400 L N 2.504 123.708 121.223 -0.032 0.000 2.385 400 L HA 0.886 5.229 4.340 0.005 0.000 0.273 400 L C -0.332 176.479 176.870 -0.099 0.000 0.990 400 L CA 0.088 54.895 54.840 -0.054 0.000 0.821 400 L CB 2.028 44.054 42.059 -0.054 0.000 1.279 400 L HN 1.022 nan 8.230 nan 0.000 0.412 401 S N 3.748 119.399 115.700 -0.082 0.000 2.519 401 S HA 0.664 5.137 4.470 0.005 0.000 0.309 401 S C -1.009 173.499 174.600 -0.153 0.000 1.100 401 S CA -0.733 57.398 58.200 -0.114 0.000 1.059 401 S CB 0.636 63.788 63.200 -0.079 0.000 1.008 401 S HN 0.740 nan 8.310 nan 0.000 0.478 402 N N 2.105 120.662 118.700 -0.239 0.000 2.405 402 N HA 0.559 5.302 4.740 0.005 0.000 0.299 402 N C -1.394 173.760 175.510 -0.593 0.000 1.075 402 N CA -0.417 52.353 53.050 -0.468 0.000 0.884 402 N CB 1.857 39.956 38.487 -0.647 0.000 1.194 402 N HN 0.466 nan 8.380 nan 0.000 0.491 403 S N 1.454 116.714 115.700 -0.734 0.000 2.736 403 S HA 0.504 4.977 4.470 0.005 0.000 0.285 403 S C -1.378 172.866 174.600 -0.593 0.000 1.163 403 S CA -0.587 57.273 58.200 -0.566 0.000 1.025 403 S CB 0.385 63.436 63.200 -0.248 0.000 1.030 403 S HN 0.281 nan 8.310 nan 0.000 0.486 404 F N 1.907 121.408 119.950 -0.748 0.000 2.434 404 F HA 0.565 5.094 4.527 0.003 0.000 0.367 404 F C 0.842 176.277 175.800 -0.608 0.000 1.093 404 F CA -1.186 56.416 58.000 -0.664 0.000 1.085 404 F CB 1.005 39.596 39.000 -0.682 0.000 1.322 404 F HN 0.624 nan 8.300 nan 0.000 0.452 405 G N 1.501 110.240 108.800 -0.103 0.000 2.451 405 G HA2 0.466 4.429 3.960 0.005 0.000 0.303 405 G HA3 0.466 4.429 3.960 0.005 0.000 0.303 405 G C -0.513 174.364 174.900 -0.037 0.000 1.166 405 G CA -0.587 44.458 45.100 -0.093 0.000 0.884 405 G HN 0.318 nan 8.290 nan 0.000 0.514 406 F N 0.376 120.426 119.950 0.166 0.000 2.635 406 F HA 0.264 4.794 4.527 0.004 0.000 0.379 406 F C 1.719 177.592 175.800 0.122 0.000 1.094 406 F CA 1.759 59.859 58.000 0.168 0.000 1.300 406 F CB 0.724 39.840 39.000 0.193 0.000 1.035 406 F HN 0.836 nan 8.300 nan 0.000 0.581 407 G N 0.956 109.935 108.800 0.297 0.000 2.194 407 G HA2 0.010 3.972 3.960 0.005 0.000 0.236 407 G HA3 0.010 3.972 3.960 0.005 0.000 0.236 407 G C 0.834 175.815 174.900 0.135 0.000 0.987 407 G CA -0.044 45.159 45.100 0.173 0.000 0.635 407 G HN 1.912 nan 8.290 nan 0.000 0.520 408 G N -1.136 107.747 108.800 0.140 0.000 2.142 408 G HA2 0.123 4.086 3.960 0.005 0.000 0.225 408 G HA3 0.123 4.086 3.960 0.005 0.000 0.225 408 G C 0.320 175.265 174.900 0.074 0.000 1.015 408 G CA 1.266 46.425 45.100 0.099 0.000 0.716 408 G HN 1.981 nan 8.290 nan 0.000 0.508 409 T N 0.876 115.489 114.554 0.097 0.000 2.727 409 T HA 0.530 4.883 4.350 0.005 0.000 0.298 409 T C 0.099 174.895 174.700 0.161 0.000 0.942 409 T CA -0.468 61.712 62.100 0.134 0.000 0.997 409 T CB 0.042 69.005 68.868 0.158 0.000 0.917 409 T HN 0.300 nan 8.240 nan 0.000 0.487 410 N N 3.477 122.265 118.700 0.147 0.000 2.399 410 N HA 0.690 5.433 4.740 0.005 0.000 0.295 410 N C -0.971 174.589 175.510 0.083 0.000 1.048 410 N CA -0.542 52.617 53.050 0.182 0.000 0.886 410 N CB 1.967 40.524 38.487 0.117 0.000 1.185 410 N HN 0.735 nan 8.380 nan 0.000 0.487 411 A N 0.746 123.560 122.820 -0.010 0.000 2.449 411 A HA 0.767 5.090 4.320 0.005 0.000 0.302 411 A C -0.789 176.756 177.584 -0.066 0.000 1.048 411 A CA -0.566 51.379 52.037 -0.153 0.000 0.708 411 A CB 1.146 19.843 19.000 -0.506 0.000 1.274 411 A HN 0.463 nan 8.150 nan 0.000 0.410 412 S N 0.831 116.531 115.700 0.000 0.000 2.538 412 S HA 0.726 5.198 4.470 0.005 0.000 0.288 412 S C -0.927 173.714 174.600 0.068 0.000 1.108 412 S CA -0.413 57.791 58.200 0.006 0.000 0.971 412 S CB 1.185 64.406 63.200 0.034 0.000 1.041 412 S HN 0.590 nan 8.310 nan 0.000 0.483 413 L N 2.287 123.519 121.223 0.015 0.000 2.362 413 L HA 0.743 5.086 4.340 0.005 0.000 0.271 413 L C -1.068 175.804 176.870 0.004 0.000 1.002 413 L CA -0.964 53.889 54.840 0.022 0.000 0.818 413 L CB 1.918 43.952 42.059 -0.042 0.000 1.298 413 L HN 0.333 nan 8.230 nan 0.000 0.420 414 V N 3.451 123.375 119.914 0.017 0.000 2.487 414 V HA 0.547 4.670 4.120 0.005 0.000 0.298 414 V C -0.118 175.981 176.094 0.008 0.000 1.028 414 V CA -0.334 61.973 62.300 0.011 0.000 0.860 414 V CB 1.832 33.665 31.823 0.017 0.000 0.991 414 V HN 0.717 nan 8.190 nan 0.000 0.427 415 M N 4.385 123.991 119.600 0.011 0.000 2.644 415 M HA 0.715 5.197 4.480 0.005 0.000 0.304 415 M C -0.651 175.669 176.300 0.032 0.000 1.215 415 M CA -0.694 54.615 55.300 0.015 0.000 0.871 415 M CB 3.093 35.695 32.600 0.003 0.000 1.740 415 M HN 0.603 nan 8.290 nan 0.000 0.464 416 R N 0.545 121.070 120.500 0.043 0.000 2.668 416 R HA 0.459 4.802 4.340 0.005 0.000 0.272 416 R C -1.107 175.238 176.300 0.075 0.000 1.019 416 R CA -0.838 55.292 56.100 0.051 0.000 0.894 416 R CB 2.261 32.587 30.300 0.043 0.000 1.228 416 R HN 0.802 nan 8.270 nan 0.000 0.460 417 R N 2.762 123.300 120.500 0.065 0.000 2.566 417 R HA -0.087 4.256 4.340 0.005 0.000 0.273 417 R C -0.994 175.371 176.300 0.108 0.000 0.981 417 R CA 0.393 56.539 56.100 0.077 0.000 1.091 417 R CB 0.262 30.584 30.300 0.037 0.000 0.924 417 R HN 0.448 nan 8.270 nan 0.000 0.411 418 F N 4.199 124.148 119.950 -0.002 0.000 2.411 418 F HA 0.220 4.749 4.527 0.004 0.000 0.355 418 F C 0.133 175.926 175.800 -0.011 0.000 1.117 418 F CA 0.138 58.133 58.000 -0.008 0.000 1.139 418 F CB 1.503 40.495 39.000 -0.013 0.000 1.120 418 F HN 0.550 nan 8.300 nan 0.000 0.493 419 S N 2.974 118.219 115.700 -0.758 0.000 2.694 419 S HA 0.266 4.739 4.470 0.005 0.000 0.225 419 S C -0.063 173.913 174.600 -1.039 0.000 1.012 419 S CA -0.100 57.707 58.200 -0.656 0.000 0.896 419 S CB 0.232 63.232 63.200 -0.333 0.000 0.838 419 S HN 0.694 nan 8.310 nan 0.000 0.604 420 E N 0.000 119.654 120.200 -0.910 0.000 2.725 420 E HA 0.000 4.353 4.350 0.005 0.000 0.291 420 E CA 0.000 55.924 56.400 -0.794 0.000 0.976 420 E CB 0.000 29.518 29.700 -0.303 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440