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 3mww_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEXXX XXXXXXXXXX XXXXXMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQXX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.563 174.600 -0.061 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 M N 3.037 122.591 119.600 -0.077 0.000 2.217 2 M HA 0.309 4.797 4.480 0.014 0.000 0.354 2 M C 1.888 178.061 176.300 -0.213 0.000 1.225 2 M CA -0.073 55.163 55.300 -0.107 0.000 1.137 2 M CB 0.805 33.361 32.600 -0.075 0.000 1.576 2 M HN 1.054 nan 8.290 nan 0.000 0.461 3 S N 3.084 118.584 115.700 -0.333 0.000 2.370 3 S HA -0.100 4.378 4.470 0.014 0.000 0.226 3 S C 0.156 174.317 174.600 -0.731 0.000 1.033 3 S CA 1.037 58.907 58.200 -0.550 0.000 1.011 3 S CB -0.149 62.633 63.200 -0.697 0.000 0.852 3 S HN 0.643 nan 8.310 nan 0.000 0.457 4 Y N -0.407 119.724 120.300 -0.283 0.000 2.625 4 Y HA 0.597 5.155 4.550 0.014 0.000 0.338 4 Y C -0.376 175.192 175.900 -0.552 0.000 1.123 4 Y CA -1.038 56.774 58.100 -0.479 0.000 1.046 4 Y CB 2.031 40.084 38.460 -0.679 0.000 1.299 4 Y HN -0.128 nan 8.280 nan 0.000 0.464 5 T N 1.134 115.362 114.554 -0.543 0.000 2.928 5 T HA 0.367 4.726 4.350 0.014 0.000 0.296 5 T C -1.511 172.851 174.700 -0.562 0.000 1.000 5 T CA -0.834 61.022 62.100 -0.406 0.000 0.989 5 T CB 0.512 69.294 68.868 -0.143 0.000 1.005 5 T HN 0.447 nan 8.240 nan 0.000 0.442 6 W N 1.330 122.686 121.300 0.093 0.000 2.570 6 W HA 0.454 5.123 4.660 0.014 0.000 0.337 6 W C 1.406 177.956 176.519 0.051 0.000 1.067 6 W CA -0.954 56.430 57.345 0.064 0.000 1.229 6 W CB 1.103 30.586 29.460 0.039 0.000 1.355 6 W HN 0.732 nan 8.180 nan 0.000 0.555 7 T N -2.121 112.610 114.554 0.296 0.000 3.069 7 T HA 0.348 4.707 4.350 0.014 0.000 0.252 7 T C 1.384 176.171 174.700 0.146 0.000 1.053 7 T CA 0.532 62.735 62.100 0.172 0.000 0.964 7 T CB 0.081 69.027 68.868 0.130 0.000 1.005 7 T HN 1.119 nan 8.240 nan 0.000 0.532 8 G N 1.477 110.379 108.800 0.170 0.000 2.284 8 G HA2 -0.079 3.889 3.960 0.014 0.000 0.230 8 G HA3 -0.079 3.889 3.960 0.014 0.000 0.230 8 G C 0.490 175.425 174.900 0.059 0.000 1.021 8 G CA -0.167 44.987 45.100 0.091 0.000 0.619 8 G HN 1.213 nan 8.290 nan 0.000 0.510 9 A N 0.996 123.864 122.820 0.080 0.000 2.520 9 A HA 0.595 4.923 4.320 0.014 0.000 0.235 9 A C 0.826 178.431 177.584 0.035 0.000 1.065 9 A CA 0.392 52.462 52.037 0.056 0.000 0.764 9 A CB 0.137 19.178 19.000 0.068 0.000 1.002 9 A HN 0.957 nan 8.150 nan 0.000 0.502 10 L N 1.341 122.570 121.223 0.011 0.000 2.421 10 L HA 0.331 4.680 4.340 0.014 0.000 0.263 10 L C 0.012 176.877 176.870 -0.008 0.000 1.122 10 L CA -0.363 54.466 54.840 -0.017 0.000 0.804 10 L CB 0.793 42.841 42.059 -0.019 0.000 1.150 10 L HN 0.561 nan 8.230 nan 0.000 0.457 11 I N 1.648 122.195 120.570 -0.039 0.000 2.281 11 I HA 0.078 4.257 4.170 0.014 0.000 0.293 11 I C 0.512 176.627 176.117 -0.004 0.000 1.085 11 I CA -0.147 61.142 61.300 -0.019 0.000 1.257 11 I CB 0.708 38.671 38.000 -0.062 0.000 1.430 11 I HN 0.666 nan 8.210 nan 0.000 0.489 12 T N 3.584 118.147 114.554 0.015 0.000 2.899 12 T HA 0.434 4.792 4.350 0.014 0.000 0.284 12 T C -2.171 172.549 174.700 0.034 0.000 1.004 12 T CA -1.582 60.530 62.100 0.020 0.000 1.043 12 T CB 1.893 70.772 68.868 0.020 0.000 1.013 12 T HN 0.172 nan 8.240 nan 0.000 0.518 13 P HA 0.210 nan 4.420 nan 0.000 0.208 13 P C 0.758 178.086 177.300 0.047 0.000 1.100 13 P CA 0.587 63.712 63.100 0.042 0.000 0.673 13 P CB -0.097 31.626 31.700 0.039 0.000 0.690 14 C N -3.823 115.502 119.300 0.042 0.000 5.714 14 C HA 0.045 4.514 4.460 0.014 0.000 0.207 14 C C 1.048 176.065 174.990 0.045 0.000 1.081 14 C CA 0.402 59.444 59.018 0.039 0.000 1.174 14 C CB -2.489 25.275 27.740 0.040 0.000 2.087 14 C HN 0.550 nan 8.230 nan 0.000 0.657 15 A N -0.795 122.058 122.820 0.054 0.000 2.733 15 A HA 0.820 5.149 4.320 0.014 0.000 0.232 15 A C 1.062 178.692 177.584 0.076 0.000 1.251 15 A CA 1.712 53.788 52.037 0.066 0.000 1.015 15 A CB 0.034 19.083 19.000 0.083 0.000 1.291 15 A HN 2.536 nan 8.150 nan 0.000 0.595 16 A N -0.098 122.762 122.820 0.066 0.000 4.648 16 A HA -0.044 4.284 4.320 0.014 0.000 0.153 16 A C -0.098 177.531 177.584 0.076 0.000 1.226 16 A CA 0.564 52.642 52.037 0.070 0.000 1.066 16 A CB -2.250 16.799 19.000 0.082 0.000 0.861 16 A HN 0.507 nan 8.150 nan 0.000 0.599 37 V N 2.480 122.542 119.914 0.248 0.000 2.326 37 V HA 0.432 4.560 4.120 0.014 0.000 0.281 37 V C -0.930 175.351 176.094 0.312 0.000 1.015 37 V CA -0.628 61.823 62.300 0.251 0.000 0.823 37 V CB 0.558 32.529 31.823 0.247 0.000 1.009 37 V HN 0.294 nan 8.190 nan 0.000 0.436 38 Y N 2.921 123.256 120.300 0.058 0.000 2.528 38 Y HA 0.937 5.496 4.550 0.015 0.000 0.335 38 Y C -0.035 175.682 175.900 -0.305 0.000 1.093 38 Y CA -1.765 56.324 58.100 -0.018 0.000 1.134 38 Y CB 1.601 40.086 38.460 0.042 0.000 1.253 38 Y HN 0.580 nan 8.280 nan 0.000 0.478 39 A N 1.977 124.579 122.820 -0.362 0.000 2.304 39 A HA 0.592 4.920 4.320 0.014 0.000 0.323 39 A C 0.033 177.551 177.584 -0.111 0.000 1.195 39 A CA -0.466 51.238 52.037 -0.555 0.000 0.826 39 A CB -0.061 18.543 19.000 -0.660 0.000 1.184 39 A HN 0.981 nan 8.150 nan 0.000 0.496 40 T N 0.201 114.692 114.554 -0.104 0.000 2.932 40 T HA 0.455 4.814 4.350 0.014 0.000 0.312 40 T C 0.345 175.075 174.700 0.051 0.000 1.071 40 T CA 0.412 62.558 62.100 0.077 0.000 1.128 40 T CB 0.874 69.796 68.868 0.091 0.000 0.984 40 T HN 1.068 nan 8.240 nan 0.000 0.549 41 T N -0.595 114.006 114.554 0.078 0.000 2.883 41 T HA 0.455 4.813 4.350 0.014 0.000 0.296 41 T C 1.364 176.090 174.700 0.043 0.000 1.117 41 T CA -0.172 61.964 62.100 0.059 0.000 1.006 41 T CB 1.418 70.328 68.868 0.069 0.000 1.191 41 T HN 0.830 nan 8.240 nan 0.000 0.508 42 S N 1.767 117.486 115.700 0.032 0.000 2.500 42 S HA -0.046 4.432 4.470 0.014 0.000 0.239 42 S C 1.714 176.313 174.600 -0.003 0.000 0.989 42 S CA 0.451 58.659 58.200 0.013 0.000 0.951 42 S CB -0.434 62.776 63.200 0.015 0.000 0.759 42 S HN 0.737 nan 8.310 nan 0.000 0.523 43 R N 1.529 122.035 120.500 0.009 0.000 2.115 43 R HA 0.014 4.362 4.340 0.014 0.000 0.230 43 R C 2.277 178.570 176.300 -0.012 0.000 1.111 43 R CA 1.409 57.508 56.100 -0.001 0.000 0.976 43 R CB -0.431 29.877 30.300 0.012 0.000 0.870 43 R HN 0.691 nan 8.270 nan 0.000 0.445 44 S N -0.356 115.344 115.700 -0.001 0.000 2.577 44 S HA 0.224 4.702 4.470 0.014 0.000 0.219 44 S C 1.774 176.360 174.600 -0.024 0.000 0.962 44 S CA 0.177 58.373 58.200 -0.007 0.000 0.921 44 S CB 0.723 63.935 63.200 0.021 0.000 0.789 44 S HN 0.269 nan 8.310 nan 0.000 0.497 45 A N 2.306 125.102 122.820 -0.041 0.000 1.877 45 A HA -0.039 4.289 4.320 0.014 0.000 0.216 45 A C 2.434 179.932 177.584 -0.144 0.000 1.186 45 A CA 1.796 53.786 52.037 -0.077 0.000 0.620 45 A CB -1.538 17.411 19.000 -0.084 0.000 0.822 45 A HN 0.667 nan 8.150 nan 0.000 0.443 46 S N -0.503 115.105 115.700 -0.154 0.000 2.372 46 S HA -0.232 4.247 4.470 0.014 0.000 0.227 46 S C 1.956 176.463 174.600 -0.155 0.000 1.044 46 S CA 1.875 59.955 58.200 -0.200 0.000 1.050 46 S CB -0.559 62.555 63.200 -0.142 0.000 0.901 46 S HN 0.529 nan 8.310 nan 0.000 0.447 47 L N 2.031 123.200 121.223 -0.090 0.000 2.043 47 L HA -0.085 4.263 4.340 0.014 0.000 0.212 47 L C 2.490 179.336 176.870 -0.039 0.000 1.075 47 L CA 2.499 57.308 54.840 -0.052 0.000 0.752 47 L CB -1.011 41.029 42.059 -0.031 0.000 0.891 47 L HN 0.446 nan 8.230 nan 0.000 0.432 48 R N -0.377 120.095 120.500 -0.046 0.000 2.073 48 R HA -0.121 4.228 4.340 0.014 0.000 0.229 48 R C 2.142 178.430 176.300 -0.021 0.000 1.120 48 R CA 1.759 57.851 56.100 -0.014 0.000 0.967 48 R CB -0.650 29.646 30.300 -0.006 0.000 0.862 48 R HN 0.596 nan 8.270 nan 0.000 0.436 49 Q N 0.306 120.023 119.800 -0.138 0.000 2.234 49 Q HA -0.158 4.190 4.340 0.014 0.000 0.206 49 Q C 1.762 177.780 176.000 0.029 0.000 0.980 49 Q CA 1.407 57.105 55.803 -0.175 0.000 0.869 49 Q CB -0.187 28.116 28.738 -0.725 0.000 0.912 49 Q HN 0.174 nan 8.270 nan 0.000 0.436 50 K N 1.575 121.974 120.400 -0.001 0.000 2.103 50 K HA -0.129 4.200 4.320 0.014 0.000 0.204 50 K C 1.824 178.514 176.600 0.150 0.000 1.052 50 K CA 1.102 57.434 56.287 0.076 0.000 0.945 50 K CB 0.056 32.572 32.500 0.027 0.000 0.722 50 K HN 0.073 nan 8.250 nan 0.000 0.443 51 K N 0.829 121.311 120.400 0.138 0.000 2.167 51 K HA -0.044 4.285 4.320 0.014 0.000 0.203 51 K C 1.706 178.501 176.600 0.324 0.000 1.052 51 K CA 1.015 57.413 56.287 0.184 0.000 0.956 51 K CB 0.250 32.826 32.500 0.127 0.000 0.735 51 K HN 0.077 nan 8.250 nan 0.000 0.451 52 V N -1.150 118.951 119.914 0.312 0.000 3.649 52 V HA 0.139 4.267 4.120 0.014 0.000 0.275 52 V C 0.173 176.476 176.094 0.349 0.000 1.281 52 V CA 0.069 62.604 62.300 0.392 0.000 1.143 52 V CB 0.176 32.195 31.823 0.326 0.000 0.892 52 V HN -0.023 nan 8.190 nan 0.000 0.441 53 T N 4.485 119.273 114.554 0.390 0.000 2.811 53 T HA 0.689 5.048 4.350 0.014 0.000 0.309 53 T C -0.702 174.186 174.700 0.314 0.000 1.005 53 T CA -0.037 62.265 62.100 0.336 0.000 0.955 53 T CB -0.087 69.074 68.868 0.488 0.000 0.970 53 T HN 0.648 nan 8.240 nan 0.000 0.496 54 F N -0.213 119.834 119.950 0.162 0.000 2.831 54 F HA 0.706 5.241 4.527 0.014 0.000 0.318 54 F C -1.332 174.500 175.800 0.052 0.000 1.174 54 F CA -1.675 56.382 58.000 0.095 0.000 0.918 54 F CB 0.825 39.873 39.000 0.079 0.000 1.364 54 F HN 0.098 nan 8.300 nan 0.000 0.475 55 D N 0.958 121.563 120.400 0.342 0.000 2.232 55 D HA 0.394 5.043 4.640 0.014 0.000 0.242 55 D C -0.848 175.616 176.300 0.274 0.000 1.093 55 D CA -0.279 53.831 54.000 0.183 0.000 0.845 55 D CB 1.054 41.924 40.800 0.117 0.000 1.124 55 D HN 0.503 nan 8.370 nan 0.000 0.467 56 R N 2.526 123.115 120.500 0.149 0.000 2.297 56 R HA 0.489 4.838 4.340 0.014 0.000 0.308 56 R C -0.529 175.815 176.300 0.072 0.000 1.029 56 R CA -0.593 55.599 56.100 0.153 0.000 0.929 56 R CB 0.791 31.134 30.300 0.071 0.000 1.046 56 R HN 0.276 nan 8.270 nan 0.000 0.461 57 L N 2.511 123.769 121.223 0.059 0.000 2.529 57 L HA 0.283 4.631 4.340 0.014 0.000 0.246 57 L C -0.690 176.184 176.870 0.007 0.000 1.394 57 L CA -0.013 54.841 54.840 0.023 0.000 0.906 57 L CB 0.823 42.895 42.059 0.022 0.000 1.170 57 L HN 0.592 nan 8.230 nan 0.000 0.501 58 Q N 1.222 121.020 119.800 -0.004 0.000 2.327 58 Q HA 0.575 4.923 4.340 0.014 0.000 0.254 58 Q C -1.353 174.627 176.000 -0.034 0.000 0.952 58 Q CA -0.203 55.588 55.803 -0.019 0.000 0.884 58 Q CB 1.239 29.952 28.738 -0.042 0.000 1.224 58 Q HN 0.382 nan 8.270 nan 0.000 0.422 59 V N 5.782 125.682 119.914 -0.023 0.000 2.567 59 V HA 0.333 4.462 4.120 0.014 0.000 0.298 59 V C -0.526 175.562 176.094 -0.009 0.000 1.047 59 V CA -0.630 61.656 62.300 -0.025 0.000 0.880 59 V CB 1.401 33.219 31.823 -0.007 0.000 1.009 59 V HN 0.735 nan 8.190 nan 0.000 0.429 60 L N 4.234 125.394 121.223 -0.106 0.000 2.387 60 L HA 0.801 5.149 4.340 0.014 0.000 0.266 60 L C -0.048 176.821 176.870 -0.001 0.000 1.059 60 L CA -0.429 54.306 54.840 -0.176 0.000 0.801 60 L CB 1.496 43.274 42.059 -0.469 0.000 1.223 60 L HN 0.808 nan 8.230 nan 0.000 0.456 61 D N -2.455 117.997 120.400 0.086 0.000 2.801 61 D HA 0.201 4.849 4.640 0.014 0.000 0.277 61 D C -0.056 176.306 176.300 0.102 0.000 1.125 61 D CA -0.593 53.471 54.000 0.107 0.000 1.102 61 D CB 0.492 41.387 40.800 0.159 0.000 1.400 61 D HN 0.271 nan 8.370 nan 0.000 0.601 62 D N -1.548 118.868 120.400 0.027 0.000 2.224 62 D HA -0.104 4.544 4.640 0.014 0.000 0.205 62 D C 1.475 177.763 176.300 -0.020 0.000 0.965 62 D CA 0.948 54.929 54.000 -0.031 0.000 0.852 62 D CB -0.049 40.681 40.800 -0.118 0.000 0.947 62 D HN 0.365 nan 8.370 nan 0.000 0.494 63 H N -0.578 118.554 119.070 0.105 0.000 2.357 63 H HA -0.117 4.447 4.556 0.014 0.000 0.301 63 H C 1.911 177.278 175.328 0.065 0.000 1.082 63 H CA 0.797 56.902 56.048 0.094 0.000 1.342 63 H CB -0.383 29.464 29.762 0.141 0.000 1.389 63 H HN 0.280 nan 8.280 nan 0.000 0.511 64 Y N 1.953 122.280 120.300 0.046 0.000 2.114 64 Y HA -0.195 4.363 4.550 0.015 0.000 0.284 64 Y C 2.662 178.514 175.900 -0.080 0.000 1.143 64 Y CA 1.563 59.572 58.100 -0.152 0.000 1.135 64 Y CB -0.084 38.158 38.460 -0.363 0.000 0.980 64 Y HN -0.071 nan 8.280 nan 0.000 0.499 65 R N 0.001 120.570 120.500 0.115 0.000 2.152 65 R HA -0.154 4.194 4.340 0.014 0.000 0.232 65 R C 1.633 177.912 176.300 -0.034 0.000 1.117 65 R CA 1.478 57.596 56.100 0.029 0.000 0.981 65 R CB -0.305 30.037 30.300 0.071 0.000 0.870 65 R HN 0.402 nan 8.270 nan 0.000 0.451 66 D N -0.266 120.130 120.400 -0.007 0.000 2.097 66 D HA -0.101 4.548 4.640 0.014 0.000 0.197 66 D C 1.846 178.135 176.300 -0.018 0.000 0.984 66 D CA 0.932 54.933 54.000 0.001 0.000 0.826 66 D CB 0.058 40.886 40.800 0.046 0.000 0.973 66 D HN -0.069 nan 8.370 nan 0.000 0.460 67 V N 0.741 120.631 119.914 -0.040 0.000 2.358 67 V HA -0.172 3.957 4.120 0.014 0.000 0.246 67 V C 2.352 178.391 176.094 -0.093 0.000 1.047 67 V CA 0.904 63.178 62.300 -0.044 0.000 1.035 67 V CB -0.424 31.369 31.823 -0.050 0.000 0.658 67 V HN 0.180 nan 8.190 nan 0.000 0.452 68 L N 0.600 121.696 121.223 -0.211 0.000 1.990 68 L HA -0.217 4.131 4.340 0.014 0.000 0.213 68 L C 2.426 179.225 176.870 -0.119 0.000 1.072 68 L CA 2.050 56.759 54.840 -0.219 0.000 0.755 68 L CB -0.857 41.018 42.059 -0.307 0.000 0.889 68 L HN 0.242 nan 8.230 nan 0.000 0.432 69 K N -0.545 119.803 120.400 -0.086 0.000 2.074 69 K HA -0.229 4.100 4.320 0.014 0.000 0.209 69 K C 1.980 178.555 176.600 -0.041 0.000 1.048 69 K CA 2.036 58.292 56.287 -0.052 0.000 0.926 69 K CB -0.255 32.225 32.500 -0.034 0.000 0.713 69 K HN 0.510 nan 8.250 nan 0.000 0.444 70 E N 0.546 120.728 120.200 -0.030 0.000 2.051 70 E HA -0.159 4.200 4.350 0.014 0.000 0.192 70 E C 2.092 178.677 176.600 -0.026 0.000 0.991 70 E CA 1.332 57.725 56.400 -0.012 0.000 0.799 70 E CB -0.065 29.644 29.700 0.015 0.000 0.748 70 E HN 0.267 nan 8.360 nan 0.000 0.449 71 M N 0.672 120.248 119.600 -0.040 0.000 2.108 71 M HA -0.204 4.285 4.480 0.014 0.000 0.261 71 M C 2.126 178.373 176.300 -0.089 0.000 1.066 71 M CA 1.545 56.797 55.300 -0.080 0.000 1.107 71 M CB -0.223 32.313 32.600 -0.106 0.000 1.356 71 M HN -0.031 nan 8.290 nan 0.000 0.406 72 K N 0.392 120.745 120.400 -0.078 0.000 2.057 72 K HA -0.091 4.237 4.320 0.014 0.000 0.207 72 K C 2.149 178.720 176.600 -0.049 0.000 1.049 72 K CA 1.485 57.732 56.287 -0.067 0.000 0.931 72 K CB -0.378 32.086 32.500 -0.060 0.000 0.714 72 K HN 0.306 nan 8.250 nan 0.000 0.440 73 A N 1.966 124.762 122.820 -0.040 0.000 1.978 73 A HA -0.215 4.113 4.320 0.014 0.000 0.220 73 A C 1.896 179.460 177.584 -0.032 0.000 1.170 73 A CA 1.606 53.625 52.037 -0.029 0.000 0.636 73 A CB -0.294 18.694 19.000 -0.021 0.000 0.810 73 A HN 0.218 nan 8.150 nan 0.000 0.448 74 K N -0.639 119.735 120.400 -0.043 0.000 2.155 74 K HA 0.081 4.409 4.320 0.014 0.000 0.203 74 K C 2.219 178.785 176.600 -0.056 0.000 1.052 74 K CA 0.837 57.094 56.287 -0.050 0.000 0.948 74 K CB -0.217 32.243 32.500 -0.066 0.000 0.728 74 K HN 0.433 nan 8.250 nan 0.000 0.448 75 A N 0.954 123.737 122.820 -0.061 0.000 2.015 75 A HA -0.108 4.220 4.320 0.014 0.000 0.219 75 A C 2.093 179.659 177.584 -0.030 0.000 1.163 75 A CA 1.420 53.426 52.037 -0.051 0.000 0.646 75 A CB -0.381 18.588 19.000 -0.050 0.000 0.806 75 A HN 0.127 nan 8.150 nan 0.000 0.448 76 S N -0.104 115.579 115.700 -0.027 0.000 2.402 76 S HA -0.185 4.293 4.470 0.014 0.000 0.233 76 S C 2.210 176.801 174.600 -0.015 0.000 1.030 76 S CA 2.000 60.190 58.200 -0.017 0.000 1.003 76 S CB -0.638 62.553 63.200 -0.016 0.000 0.813 76 S HN 0.927 nan 8.310 nan 0.000 0.477 77 T N -0.039 114.502 114.554 -0.021 0.000 2.915 77 T HA 0.032 4.390 4.350 0.014 0.000 0.269 77 T C 0.728 175.417 174.700 -0.020 0.000 1.071 77 T CA 0.322 62.411 62.100 -0.020 0.000 1.132 77 T CB -0.574 68.280 68.868 -0.024 0.000 0.878 77 T HN 0.085 nan 8.240 nan 0.000 0.479 78 V N 2.289 122.189 119.914 -0.023 0.000 2.572 78 V HA 0.257 4.386 4.120 0.014 0.000 0.291 78 V C 0.364 176.451 176.094 -0.013 0.000 1.039 78 V CA -0.365 61.921 62.300 -0.023 0.000 1.055 78 V CB 0.836 32.641 31.823 -0.030 0.000 0.969 78 V HN 0.444 nan 8.190 nan 0.000 0.482 79 K N 4.381 124.774 120.400 -0.013 0.000 2.484 79 K HA 0.623 4.952 4.320 0.014 0.000 0.226 79 K C -0.114 176.481 176.600 -0.007 0.000 1.031 79 K CA -0.408 55.875 56.287 -0.006 0.000 1.026 79 K CB 0.764 33.261 32.500 -0.004 0.000 1.412 79 K HN 0.833 nan 8.250 nan 0.000 0.492 80 A N 3.723 126.540 122.820 -0.005 0.000 2.388 80 A HA 0.316 4.644 4.320 0.014 0.000 0.257 80 A C -0.512 177.076 177.584 0.007 0.000 1.095 80 A CA -0.223 51.810 52.037 -0.007 0.000 0.791 80 A CB 0.447 19.439 19.000 -0.013 0.000 1.029 80 A HN 0.726 nan 8.150 nan 0.000 0.489 81 K N 0.358 120.764 120.400 0.010 0.000 2.166 81 K HA 0.528 4.857 4.320 0.014 0.000 0.245 81 K C -0.990 175.629 176.600 0.033 0.000 0.967 81 K CA -0.782 55.516 56.287 0.019 0.000 0.863 81 K CB 1.574 34.082 32.500 0.013 0.000 1.107 81 K HN 0.505 nan 8.250 nan 0.000 0.436 82 L N 2.784 124.024 121.223 0.028 0.000 2.305 82 L HA 0.293 4.641 4.340 0.014 0.000 0.281 82 L C -1.149 175.713 176.870 -0.014 0.000 1.085 82 L CA -0.321 54.534 54.840 0.025 0.000 0.813 82 L CB 0.534 42.607 42.059 0.023 0.000 1.157 82 L HN 0.404 nan 8.230 nan 0.000 0.436 83 L N 3.783 124.993 121.223 -0.022 0.000 2.375 83 L HA 0.440 4.788 4.340 0.014 0.000 0.271 83 L C 0.458 177.249 176.870 -0.131 0.000 1.107 83 L CA 0.358 55.169 54.840 -0.049 0.000 0.806 83 L CB 1.428 43.476 42.059 -0.018 0.000 1.146 83 L HN 0.862 nan 8.230 nan 0.000 0.447 84 S N 2.432 118.059 115.700 -0.122 0.000 2.585 84 S HA 0.261 4.740 4.470 0.014 0.000 0.273 84 S C 1.476 175.970 174.600 -0.176 0.000 1.339 84 S CA -0.596 57.512 58.200 -0.154 0.000 1.028 84 S CB 0.428 63.559 63.200 -0.114 0.000 0.906 84 S HN 0.511 nan 8.310 nan 0.000 0.528 85 I N 0.924 121.370 120.570 -0.207 0.000 2.151 85 I HA -0.241 3.937 4.170 0.014 0.000 0.243 85 I C 2.863 178.897 176.117 -0.138 0.000 1.080 85 I CA 2.074 63.259 61.300 -0.191 0.000 1.339 85 I CB -0.492 37.395 38.000 -0.189 0.000 1.039 85 I HN 0.898 nan 8.210 nan 0.000 0.409 86 E N 1.081 121.208 120.200 -0.122 0.000 2.049 86 E HA -0.289 4.070 4.350 0.014 0.000 0.198 86 E C 2.090 178.629 176.600 -0.102 0.000 1.007 86 E CA 1.687 58.027 56.400 -0.100 0.000 0.809 86 E CB -0.033 29.614 29.700 -0.087 0.000 0.749 86 E HN 0.450 nan 8.360 nan 0.000 0.450 87 E N -0.321 119.815 120.200 -0.107 0.000 2.097 87 E HA -0.245 4.114 4.350 0.014 0.000 0.196 87 E C 1.977 178.489 176.600 -0.148 0.000 1.000 87 E CA 0.959 57.289 56.400 -0.117 0.000 0.804 87 E CB -0.145 29.493 29.700 -0.103 0.000 0.740 87 E HN 0.366 nan 8.360 nan 0.000 0.454 88 A N 0.512 123.249 122.820 -0.139 0.000 1.898 88 A HA -0.179 4.150 4.320 0.014 0.000 0.216 88 A C 2.430 179.943 177.584 -0.118 0.000 1.181 88 A CA 1.129 53.082 52.037 -0.140 0.000 0.620 88 A CB -0.737 18.201 19.000 -0.104 0.000 0.819 88 A HN 0.363 nan 8.150 nan 0.000 0.442 89 C N -0.676 118.565 119.300 -0.099 0.000 2.429 89 C HA -0.067 4.402 4.460 0.014 0.000 0.277 89 C C 2.680 177.621 174.990 -0.082 0.000 1.262 89 C CA 1.410 60.382 59.018 -0.078 0.000 1.733 89 C CB -0.982 26.713 27.740 -0.076 0.000 2.010 89 C HN 0.739 nan 8.230 nan 0.000 0.483 90 K N 0.505 120.852 120.400 -0.089 0.000 2.209 90 K HA -0.058 4.270 4.320 0.014 0.000 0.204 90 K C 1.714 178.280 176.600 -0.057 0.000 1.048 90 K CA 1.104 57.349 56.287 -0.070 0.000 0.940 90 K CB -0.187 32.271 32.500 -0.070 0.000 0.729 90 K HN 0.469 nan 8.250 nan 0.000 0.451 91 L N 1.025 122.175 121.223 -0.123 0.000 2.376 91 L HA -0.028 4.320 4.340 0.014 0.000 0.219 91 L C 0.352 177.183 176.870 -0.066 0.000 1.133 91 L CA 0.309 55.060 54.840 -0.148 0.000 0.816 91 L CB -0.219 41.623 42.059 -0.362 0.000 0.933 91 L HN 0.091 nan 8.230 nan 0.000 0.449 92 T N 1.512 116.023 114.554 -0.072 0.000 2.834 92 T HA 0.143 4.502 4.350 0.014 0.000 0.298 92 T C -2.247 172.359 174.700 -0.155 0.000 0.966 92 T CA -1.020 61.034 62.100 -0.076 0.000 1.141 92 T CB 0.669 69.497 68.868 -0.066 0.000 0.905 92 T HN -0.096 nan 8.240 nan 0.000 0.535 93 P HA 0.123 nan 4.420 nan 0.000 0.267 93 P C -1.872 175.191 177.300 -0.395 0.000 1.200 93 P CA -1.315 61.585 63.100 -0.334 0.000 0.772 93 P CB 0.181 31.839 31.700 -0.070 0.000 0.855 94 P HA -0.110 nan 4.420 nan 0.000 0.220 94 P C 0.406 177.476 177.300 -0.382 0.000 1.148 94 P CA 1.560 64.400 63.100 -0.434 0.000 0.803 94 P CB -0.034 31.391 31.700 -0.459 0.000 0.782 95 H N -2.354 116.621 119.070 -0.159 0.000 2.542 95 H HA 0.263 4.828 4.556 0.014 0.000 0.283 95 H C 0.636 175.914 175.328 -0.083 0.000 1.059 95 H CA -0.221 55.773 56.048 -0.090 0.000 1.162 95 H CB -0.140 29.588 29.762 -0.057 0.000 1.539 95 H HN -0.024 nan 8.280 nan 0.000 0.543 96 S N 1.026 116.708 115.700 -0.031 0.000 2.550 96 S HA 0.179 4.657 4.470 0.014 0.000 0.285 96 S C 0.737 175.314 174.600 -0.038 0.000 1.326 96 S CA -0.301 57.872 58.200 -0.045 0.000 1.037 96 S CB 0.188 63.357 63.200 -0.051 0.000 0.838 96 S HN 0.506 nan 8.310 nan 0.000 0.519 97 A N 4.240 127.025 122.820 -0.059 0.000 2.548 97 A HA 0.260 4.588 4.320 0.014 0.000 0.247 97 A C 0.611 178.192 177.584 -0.006 0.000 1.067 97 A CA -0.169 51.852 52.037 -0.027 0.000 0.757 97 A CB -0.298 18.686 19.000 -0.028 0.000 0.996 97 A HN 0.866 nan 8.150 nan 0.000 0.504 98 K N 2.111 122.492 120.400 -0.031 0.000 2.285 98 K HA 0.276 4.605 4.320 0.014 0.000 0.255 98 K C 0.374 176.879 176.600 -0.158 0.000 1.000 98 K CA 0.167 56.395 56.287 -0.097 0.000 0.887 98 K CB 0.255 32.697 32.500 -0.097 0.000 0.997 98 K HN 0.453 nan 8.250 nan 0.000 0.510 99 S N -0.470 114.996 115.700 -0.391 0.000 2.610 99 S HA 0.059 4.537 4.470 0.014 0.000 0.273 99 S C 0.825 175.195 174.600 -0.382 0.000 1.274 99 S CA -0.737 57.183 58.200 -0.467 0.000 1.023 99 S CB 1.152 63.684 63.200 -1.112 0.000 0.962 99 S HN 0.798 nan 8.310 nan 0.000 0.523 100 K N 2.369 122.562 120.400 -0.346 0.000 2.442 100 K HA -0.005 4.324 4.320 0.014 0.000 0.198 100 K C -0.078 176.127 176.600 -0.659 0.000 1.042 100 K CA 1.136 57.133 56.287 -0.484 0.000 0.958 100 K CB -0.172 31.974 32.500 -0.589 0.000 0.766 100 K HN 0.707 nan 8.250 nan 0.000 0.474 101 F N 0.708 120.474 119.950 -0.306 0.000 2.798 101 F HA 0.285 4.820 4.527 0.014 0.000 0.291 101 F C 0.929 176.653 175.800 -0.128 0.000 1.174 101 F CA 0.110 57.963 58.000 -0.244 0.000 1.392 101 F CB 0.717 39.462 39.000 -0.426 0.000 0.966 101 F HN 0.138 nan 8.300 nan 0.000 0.509 102 G N 0.923 109.685 108.800 -0.064 0.000 2.248 102 G HA2 -0.261 3.707 3.960 0.014 0.000 0.263 102 G HA3 -0.261 3.707 3.960 0.014 0.000 0.263 102 G C -0.530 174.459 174.900 0.148 0.000 1.082 102 G CA 0.204 45.323 45.100 0.033 0.000 0.863 102 G HN 0.638 nan 8.290 nan 0.000 0.495 103 Y N -3.351 116.947 120.300 -0.004 0.000 2.702 103 Y HA 0.702 5.261 4.550 0.014 0.000 0.336 103 Y C 0.221 176.119 175.900 -0.003 0.000 1.203 103 Y CA -0.945 57.153 58.100 -0.003 0.000 1.072 103 Y CB 0.338 38.800 38.460 0.005 0.000 1.327 103 Y HN 0.918 nan 8.280 nan 0.000 0.456 104 G N -0.063 108.825 108.800 0.147 0.000 3.105 104 G HA2 0.577 4.546 3.960 0.014 0.000 0.277 104 G HA3 0.577 4.546 3.960 0.014 0.000 0.277 104 G C 0.294 175.251 174.900 0.095 0.000 1.375 104 G CA -0.710 44.414 45.100 0.040 0.000 0.962 104 G HN 1.321 nan 8.290 nan 0.000 0.541 105 A N -0.171 122.651 122.820 0.003 0.000 1.903 105 A HA -0.141 4.188 4.320 0.014 0.000 0.219 105 A C 2.237 179.790 177.584 -0.052 0.000 1.191 105 A CA 2.738 54.755 52.037 -0.034 0.000 0.638 105 A CB -0.654 18.276 19.000 -0.116 0.000 0.823 105 A HN 0.623 nan 8.150 nan 0.000 0.451 106 K N 0.049 120.402 120.400 -0.078 0.000 2.015 106 K HA -0.215 4.114 4.320 0.014 0.000 0.216 106 K C 1.526 178.105 176.600 -0.035 0.000 1.052 106 K CA 2.260 58.498 56.287 -0.081 0.000 0.937 106 K CB -0.376 32.077 32.500 -0.079 0.000 0.719 106 K HN 0.538 nan 8.250 nan 0.000 0.446 107 D N -0.439 119.972 120.400 0.018 0.000 2.219 107 D HA -0.110 4.539 4.640 0.014 0.000 0.205 107 D C 1.892 178.186 176.300 -0.010 0.000 0.970 107 D CA 1.001 55.014 54.000 0.021 0.000 0.851 107 D CB 0.032 40.881 40.800 0.082 0.000 0.943 107 D HN 0.078 nan 8.370 nan 0.000 0.488 108 V N 1.332 121.262 119.914 0.026 0.000 2.323 108 V HA -0.198 3.931 4.120 0.014 0.000 0.244 108 V C 2.480 178.546 176.094 -0.046 0.000 1.041 108 V CA 1.396 63.691 62.300 -0.009 0.000 1.025 108 V CB -0.336 31.520 31.823 0.056 0.000 0.656 108 V HN 0.096 nan 8.190 nan 0.000 0.451 109 R N 0.674 121.141 120.500 -0.055 0.000 2.105 109 R HA -0.110 4.239 4.340 0.014 0.000 0.239 109 R C 1.660 177.924 176.300 -0.061 0.000 1.135 109 R CA 1.473 57.531 56.100 -0.070 0.000 0.967 109 R CB -0.397 29.846 30.300 -0.096 0.000 0.861 109 R HN 0.503 nan 8.270 nan 0.000 0.442 110 N N 1.219 119.885 118.700 -0.056 0.000 2.434 110 N HA 0.059 4.807 4.740 0.014 0.000 0.196 110 N C -0.056 175.421 175.510 -0.055 0.000 1.183 110 N CA 0.271 53.291 53.050 -0.050 0.000 0.849 110 N CB 0.251 38.712 38.487 -0.043 0.000 0.992 110 N HN 0.178 nan 8.380 nan 0.000 0.460 111 L N 0.849 122.033 121.223 -0.066 0.000 3.660 111 L HA -0.203 4.145 4.340 0.014 0.000 0.440 111 L C 0.022 176.844 176.870 -0.080 0.000 1.262 111 L CA 0.109 54.902 54.840 -0.078 0.000 0.837 111 L CB -2.560 39.457 42.059 -0.070 0.000 1.689 111 L HN 0.160 nan 8.230 nan 0.000 0.890 112 S N -1.059 114.589 115.700 -0.087 0.000 2.423 112 S HA 0.381 4.860 4.470 0.014 0.000 0.302 112 S C 1.497 176.032 174.600 -0.109 0.000 1.143 112 S CA -0.097 58.054 58.200 -0.080 0.000 1.080 112 S CB 1.585 64.750 63.200 -0.058 0.000 1.081 112 S HN 0.641 nan 8.310 nan 0.000 0.522 113 S N 4.768 120.416 115.700 -0.087 0.000 2.426 113 S HA -0.490 3.989 4.470 0.014 0.000 0.332 113 S C 1.842 176.376 174.600 -0.111 0.000 1.213 113 S CA 1.967 60.115 58.200 -0.086 0.000 1.436 113 S CB -1.397 61.770 63.200 -0.055 0.000 1.351 113 S HN 0.932 nan 8.310 nan 0.000 0.474 114 R N 2.293 122.739 120.500 -0.090 0.000 2.165 114 R HA -0.236 4.113 4.340 0.014 0.000 0.254 114 R C 2.427 178.594 176.300 -0.223 0.000 1.153 114 R CA 2.171 58.219 56.100 -0.086 0.000 0.971 114 R CB -1.032 29.253 30.300 -0.024 0.000 0.878 114 R HN 0.675 nan 8.270 nan 0.000 0.449 115 A N -0.364 122.191 122.820 -0.441 0.000 1.874 115 A HA 0.007 4.335 4.320 0.014 0.000 0.214 115 A C 2.267 179.594 177.584 -0.427 0.000 1.189 115 A CA 1.186 52.668 52.037 -0.926 0.000 0.615 115 A CB -0.289 18.111 19.000 -1.001 0.000 0.830 115 A HN 0.206 nan 8.150 nan 0.000 0.443 116 V N 1.446 121.208 119.914 -0.254 0.000 2.343 116 V HA -0.249 3.879 4.120 0.014 0.000 0.247 116 V C 2.080 178.099 176.094 -0.126 0.000 1.051 116 V CA 2.045 64.249 62.300 -0.161 0.000 1.036 116 V CB -0.949 30.799 31.823 -0.126 0.000 0.654 116 V HN 0.554 nan 8.190 nan 0.000 0.451 117 N N -0.791 117.844 118.700 -0.108 0.000 2.396 117 N HA -0.152 4.597 4.740 0.014 0.000 0.180 117 N C 1.828 177.301 175.510 -0.062 0.000 1.028 117 N CA 1.104 54.110 53.050 -0.073 0.000 0.893 117 N CB -0.359 38.097 38.487 -0.051 0.000 0.967 117 N HN 0.672 nan 8.380 nan 0.000 0.440 118 H N 1.088 120.066 119.070 -0.153 0.000 2.372 118 H HA 0.118 4.682 4.556 0.014 0.000 0.301 118 H C 2.038 177.316 175.328 -0.084 0.000 1.065 118 H CA 0.597 56.566 56.048 -0.130 0.000 1.364 118 H CB 0.212 29.920 29.762 -0.090 0.000 1.406 118 H HN 0.083 nan 8.280 nan 0.000 0.521 119 I N 0.776 121.262 120.570 -0.141 0.000 2.179 119 I HA -0.267 3.911 4.170 0.014 0.000 0.242 119 I C 2.873 178.937 176.117 -0.088 0.000 1.088 119 I CA 1.051 62.288 61.300 -0.105 0.000 1.357 119 I CB -0.260 37.715 38.000 -0.042 0.000 1.051 119 I HN 0.188 nan 8.210 nan 0.000 0.409 120 R N 0.059 120.506 120.500 -0.089 0.000 2.117 120 R HA -0.190 4.158 4.340 0.014 0.000 0.243 120 R C 2.531 178.826 176.300 -0.007 0.000 1.143 120 R CA 1.724 57.797 56.100 -0.045 0.000 0.968 120 R CB -0.539 29.721 30.300 -0.066 0.000 0.863 120 R HN 0.334 nan 8.270 nan 0.000 0.444 121 S N 0.334 115.967 115.700 -0.111 0.000 2.348 121 S HA -0.101 4.378 4.470 0.014 0.000 0.221 121 S C 2.041 176.543 174.600 -0.163 0.000 1.033 121 S CA 1.291 59.400 58.200 -0.151 0.000 1.010 121 S CB -0.110 62.944 63.200 -0.243 0.000 0.891 121 S HN 0.121 nan 8.310 nan 0.000 0.442 122 V N 1.459 121.211 119.914 -0.269 0.000 2.469 122 V HA -0.141 3.988 4.120 0.014 0.000 0.251 122 V C 2.017 178.097 176.094 -0.023 0.000 1.064 122 V CA 1.759 63.949 62.300 -0.184 0.000 1.066 122 V CB -0.771 30.938 31.823 -0.189 0.000 0.667 122 V HN 0.717 nan 8.190 nan 0.000 0.461 123 W N 1.026 122.244 121.300 -0.137 0.000 2.409 123 W HA -0.086 4.583 4.660 0.014 0.000 0.299 123 W C 2.257 178.731 176.519 -0.075 0.000 1.203 123 W CA 1.368 58.660 57.345 -0.088 0.000 1.298 123 W CB -0.036 29.379 29.460 -0.075 0.000 1.127 123 W HN 0.278 nan 8.180 nan 0.000 0.528 124 E N 0.619 120.890 120.200 0.118 0.000 2.118 124 E HA -0.248 4.111 4.350 0.014 0.000 0.195 124 E C 1.469 178.013 176.600 -0.093 0.000 0.992 124 E CA 1.891 58.303 56.400 0.019 0.000 0.804 124 E CB -0.882 28.840 29.700 0.037 0.000 0.741 124 E HN 0.417 nan 8.360 nan 0.000 0.458 125 D N 0.214 120.556 120.400 -0.096 0.000 2.178 125 D HA -0.094 4.555 4.640 0.014 0.000 0.201 125 D C 1.956 178.161 176.300 -0.157 0.000 0.980 125 D CA 0.585 54.520 54.000 -0.109 0.000 0.842 125 D CB 0.004 40.747 40.800 -0.095 0.000 0.948 125 D HN 0.084 nan 8.370 nan 0.000 0.472 126 L N -0.173 120.904 121.223 -0.245 0.000 2.201 126 L HA -0.074 4.275 4.340 0.014 0.000 0.212 126 L C 2.084 178.772 176.870 -0.303 0.000 1.105 126 L CA 0.532 55.187 54.840 -0.307 0.000 0.775 126 L CB -0.184 41.590 42.059 -0.475 0.000 0.913 126 L HN 0.227 nan 8.230 nan 0.000 0.440 127 L N -1.435 119.601 121.223 -0.312 0.000 2.307 127 L HA -0.007 4.342 4.340 0.014 0.000 0.211 127 L C 2.294 179.085 176.870 -0.130 0.000 1.099 127 L CA 0.390 55.096 54.840 -0.224 0.000 0.816 127 L CB -0.263 41.675 42.059 -0.201 0.000 0.952 127 L HN 0.168 nan 8.230 nan 0.000 0.455 128 E N -0.469 119.663 120.200 -0.113 0.000 2.250 128 E HA 0.011 4.369 4.350 0.014 0.000 0.192 128 E C 0.115 176.675 176.600 -0.067 0.000 0.986 128 E CA 0.469 56.825 56.400 -0.073 0.000 0.849 128 E CB 0.381 30.046 29.700 -0.058 0.000 0.797 128 E HN 0.226 nan 8.360 nan 0.000 0.482 129 D N 0.244 120.595 120.400 -0.082 0.000 2.492 129 D HA 0.092 4.741 4.640 0.014 0.000 0.248 129 D C 0.280 176.533 176.300 -0.078 0.000 1.101 129 D CA -0.133 53.826 54.000 -0.067 0.000 0.840 129 D CB 1.490 42.255 40.800 -0.058 0.000 1.209 129 D HN -0.091 nan 8.370 nan 0.000 0.524 130 T N 0.105 114.622 114.554 -0.062 0.000 3.054 130 T HA 0.257 4.615 4.350 0.014 0.000 0.255 130 T C 0.791 175.463 174.700 -0.046 0.000 1.035 130 T CA 0.057 62.120 62.100 -0.061 0.000 0.941 130 T CB 0.425 69.263 68.868 -0.051 0.000 1.026 130 T HN 0.397 nan 8.240 nan 0.000 0.533 131 E N 1.092 121.269 120.200 -0.038 0.000 2.713 131 E HA 0.134 4.493 4.350 0.014 0.000 0.201 131 E C -0.178 176.412 176.600 -0.017 0.000 0.935 131 E CA -0.081 56.304 56.400 -0.024 0.000 1.273 131 E CB 0.021 29.710 29.700 -0.017 0.000 1.221 131 E HN 0.266 nan 8.360 nan 0.000 0.547 132 T N 4.877 119.421 114.554 -0.016 0.000 2.765 132 T HA -0.003 4.355 4.350 0.014 0.000 0.275 132 T C -2.452 172.245 174.700 -0.005 0.000 1.007 132 T CA -0.549 61.548 62.100 -0.004 0.000 1.175 132 T CB -0.062 68.803 68.868 -0.005 0.000 0.993 132 T HN -0.100 nan 8.240 nan 0.000 0.510 133 P HA 0.190 nan 4.420 nan 0.000 0.266 133 P C -0.082 177.210 177.300 -0.014 0.000 1.195 133 P CA -0.157 62.950 63.100 0.011 0.000 0.768 133 P CB 0.415 32.157 31.700 0.071 0.000 0.838 134 I N 2.224 122.768 120.570 -0.044 0.000 2.396 134 I HA 0.173 4.352 4.170 0.014 0.000 0.292 134 I C 0.890 176.978 176.117 -0.049 0.000 0.999 134 I CA -0.513 60.764 61.300 -0.038 0.000 1.310 134 I CB 0.857 38.824 38.000 -0.055 0.000 1.404 134 I HN 0.298 nan 8.210 nan 0.000 0.496 135 D N 4.005 124.388 120.400 -0.028 0.000 2.382 135 D HA 0.236 4.884 4.640 0.014 0.000 0.240 135 D C -0.479 175.765 176.300 -0.094 0.000 1.146 135 D CA 0.323 54.289 54.000 -0.056 0.000 0.897 135 D CB 0.863 41.641 40.800 -0.037 0.000 1.197 135 D HN 0.622 nan 8.370 nan 0.000 0.432 136 T N -1.267 113.204 114.554 -0.138 0.000 2.916 136 T HA 0.538 4.897 4.350 0.014 0.000 0.305 136 T C -0.511 174.024 174.700 -0.275 0.000 1.119 136 T CA -0.967 61.008 62.100 -0.209 0.000 1.008 136 T CB 1.430 70.215 68.868 -0.139 0.000 1.129 136 T HN 0.169 nan 8.240 nan 0.000 0.480 137 T N 2.669 116.903 114.554 -0.535 0.000 2.795 137 T HA 0.599 4.957 4.350 0.014 0.000 0.282 137 T C -0.321 174.206 174.700 -0.287 0.000 0.980 137 T CA -0.601 61.197 62.100 -0.503 0.000 1.012 137 T CB 0.640 68.990 68.868 -0.864 0.000 0.936 137 T HN 0.729 nan 8.240 nan 0.000 0.457 138 I N 4.161 124.701 120.570 -0.049 0.000 2.460 138 I HA 0.640 4.818 4.170 0.014 0.000 0.298 138 I C -0.906 175.285 176.117 0.123 0.000 0.989 138 I CA -0.843 60.508 61.300 0.084 0.000 1.173 138 I CB 0.811 38.881 38.000 0.116 0.000 1.338 138 I HN 0.510 nan 8.210 nan 0.000 0.456 139 M N 5.921 125.620 119.600 0.165 0.000 2.569 139 M HA 0.450 4.938 4.480 0.014 0.000 0.279 139 M C -0.968 175.391 176.300 0.100 0.000 1.253 139 M CA -0.728 54.654 55.300 0.138 0.000 0.867 139 M CB 2.056 34.772 32.600 0.193 0.000 1.727 139 M HN 0.605 nan 8.290 nan 0.000 0.467 140 A N 2.177 125.037 122.820 0.066 0.000 2.320 140 A HA 0.419 4.747 4.320 0.014 0.000 0.287 140 A C -0.161 177.455 177.584 0.053 0.000 1.181 140 A CA -0.318 51.748 52.037 0.049 0.000 0.831 140 A CB 0.370 19.388 19.000 0.030 0.000 1.102 140 A HN 0.778 nan 8.150 nan 0.000 0.513 141 K N 1.550 121.983 120.400 0.054 0.000 2.219 141 K HA 0.298 4.627 4.320 0.014 0.000 0.258 141 K C -0.118 176.486 176.600 0.007 0.000 1.008 141 K CA -0.048 56.261 56.287 0.035 0.000 0.928 141 K CB 0.567 33.093 32.500 0.043 0.000 0.983 141 K HN 0.578 nan 8.250 nan 0.000 0.484 142 S N 2.241 117.923 115.700 -0.030 0.000 2.520 142 S HA 0.230 4.709 4.470 0.014 0.000 0.324 142 S C -1.379 173.109 174.600 -0.186 0.000 1.069 142 S CA -0.646 57.503 58.200 -0.086 0.000 1.121 142 S CB 0.359 63.523 63.200 -0.059 0.000 0.971 142 S HN 0.553 nan 8.310 nan 0.000 0.463 143 E N 2.620 122.651 120.200 -0.281 0.000 2.317 143 E HA 0.464 4.822 4.350 0.014 0.000 0.270 143 E C -1.267 174.827 176.600 -0.844 0.000 0.885 143 E CA -1.017 55.073 56.400 -0.517 0.000 0.760 143 E CB 2.207 31.631 29.700 -0.460 0.000 1.227 143 E HN 0.369 nan 8.360 nan 0.000 0.434 144 V N 3.310 122.596 119.914 -1.047 0.000 2.394 144 V HA 0.457 4.585 4.120 0.014 0.000 0.282 144 V C -0.782 174.591 176.094 -1.200 0.000 1.031 144 V CA -0.229 61.405 62.300 -1.110 0.000 0.881 144 V CB 0.105 31.345 31.823 -0.971 0.000 0.982 144 V HN 0.514 nan 8.190 nan 0.000 0.451 145 F N 2.335 121.827 119.950 -0.763 0.000 2.790 145 F HA 0.685 5.220 4.527 0.014 0.000 0.337 145 F C 0.004 175.577 175.800 -0.379 0.000 1.163 145 F CA -1.064 56.587 58.000 -0.582 0.000 0.997 145 F CB 1.383 40.003 39.000 -0.634 0.000 1.437 145 F HN 0.471 nan 8.300 nan 0.000 0.512 146 C N 2.530 121.948 119.300 0.197 0.000 2.396 146 C HA 0.758 5.227 4.460 0.014 0.000 0.321 146 C C -0.429 174.771 174.990 0.349 0.000 1.233 146 C CA -0.816 58.351 59.018 0.249 0.000 1.440 146 C CB -0.033 27.787 27.740 0.133 0.000 2.110 146 C HN 0.721 nan 8.230 nan 0.000 0.473 147 V N 5.703 125.824 119.914 0.346 0.000 2.694 147 V HA 0.244 4.372 4.120 0.014 0.000 0.306 147 V C 0.101 176.246 176.094 0.084 0.000 1.054 147 V CA 0.352 62.750 62.300 0.164 0.000 1.161 147 V CB 0.493 32.344 31.823 0.048 0.000 0.916 147 V HN 1.061 nan 8.190 nan 0.000 0.490 154 R N 0.348 120.777 120.500 -0.119 0.000 2.514 154 R HA 0.450 4.799 4.340 0.014 0.000 0.296 154 R C -0.150 176.105 176.300 -0.075 0.000 1.012 154 R CA -0.788 55.194 56.100 -0.197 0.000 0.897 154 R CB 1.218 31.264 30.300 -0.424 0.000 1.184 154 R HN 0.689 nan 8.270 nan 0.000 0.440 155 K N 5.140 125.568 120.400 0.048 0.000 2.298 155 K HA 0.332 4.660 4.320 0.014 0.000 0.280 155 K C -2.247 174.440 176.600 0.145 0.000 1.032 155 K CA -1.434 54.883 56.287 0.050 0.000 0.958 155 K CB 1.004 33.451 32.500 -0.089 0.000 0.978 155 K HN 0.313 nan 8.250 nan 0.000 0.472 156 P HA 0.057 nan 4.420 nan 0.000 0.276 156 P C -0.573 176.796 177.300 0.116 0.000 1.244 156 P CA -0.484 62.668 63.100 0.087 0.000 0.801 156 P CB 0.962 32.684 31.700 0.036 0.000 1.006 157 A N 3.049 125.932 122.820 0.105 0.000 2.466 157 A HA 0.139 4.468 4.320 0.014 0.000 0.238 157 A C 0.716 178.352 177.584 0.088 0.000 1.074 157 A CA -0.094 52.005 52.037 0.103 0.000 0.774 157 A CB -0.181 18.861 19.000 0.069 0.000 1.015 157 A HN 0.480 nan 8.150 nan 0.000 0.498 158 R N 0.080 120.641 120.500 0.103 0.000 2.543 158 R HA 0.490 4.838 4.340 0.014 0.000 0.268 158 R C -0.771 175.582 176.300 0.089 0.000 1.067 158 R CA -0.440 55.722 56.100 0.103 0.000 1.142 158 R CB 0.527 30.901 30.300 0.124 0.000 1.110 158 R HN 0.658 nan 8.270 nan 0.000 0.549 159 L N 3.368 124.649 121.223 0.097 0.000 2.309 159 L HA 0.538 4.886 4.340 0.014 0.000 0.282 159 L C 0.186 177.141 176.870 0.142 0.000 1.036 159 L CA -0.743 54.156 54.840 0.098 0.000 0.806 159 L CB 1.178 43.278 42.059 0.068 0.000 1.220 159 L HN 0.524 nan 8.230 nan 0.000 0.429 160 I N 0.551 121.219 120.570 0.163 0.000 2.436 160 I HA 0.646 4.825 4.170 0.014 0.000 0.289 160 I C -0.856 175.434 176.117 0.288 0.000 1.010 160 I CA -0.859 60.568 61.300 0.212 0.000 1.098 160 I CB 1.999 40.108 38.000 0.182 0.000 1.266 160 I HN 0.182 nan 8.210 nan 0.000 0.434 161 V N 7.229 127.315 119.914 0.287 0.000 2.409 161 V HA 0.608 4.737 4.120 0.014 0.000 0.291 161 V C -0.577 175.699 176.094 0.304 0.000 1.020 161 V CA -0.376 62.064 62.300 0.234 0.000 0.848 161 V CB 1.253 33.184 31.823 0.181 0.000 0.990 161 V HN 0.716 nan 8.190 nan 0.000 0.430 162 F N 5.231 125.227 119.950 0.076 0.000 2.619 162 F HA 0.940 5.476 4.527 0.015 0.000 0.308 162 F C -3.134 172.703 175.800 0.062 0.000 1.097 162 F CA -2.693 55.352 58.000 0.075 0.000 0.953 162 F CB 1.811 40.853 39.000 0.069 0.000 1.287 162 F HN 0.306 nan 8.300 nan 0.000 0.446 163 P HA 0.203 nan 4.420 nan 0.000 0.280 163 P C -1.046 176.326 177.300 0.119 0.000 1.272 163 P CA -0.157 62.955 63.100 0.021 0.000 0.819 163 P CB 1.446 33.190 31.700 0.073 0.000 1.122 164 D N -0.534 119.921 120.400 0.090 0.000 2.419 164 D HA -0.075 4.574 4.640 0.014 0.000 0.236 164 D C 1.420 177.846 176.300 0.210 0.000 1.165 164 D CA -0.242 53.850 54.000 0.153 0.000 0.882 164 D CB 0.310 41.226 40.800 0.193 0.000 1.201 164 D HN 0.098 nan 8.370 nan 0.000 0.443 165 L N 3.508 124.844 121.223 0.187 0.000 1.997 165 L HA -0.073 4.275 4.340 0.014 0.000 0.216 165 L C 2.112 179.142 176.870 0.268 0.000 1.074 165 L CA 2.699 57.653 54.840 0.189 0.000 0.763 165 L CB -1.255 40.862 42.059 0.098 0.000 0.890 165 L HN 0.696 nan 8.230 nan 0.000 0.434 166 G N -1.140 107.894 108.800 0.389 0.000 2.529 166 G HA2 -0.276 3.692 3.960 0.014 0.000 0.219 166 G HA3 -0.276 3.692 3.960 0.014 0.000 0.219 166 G C 1.570 176.607 174.900 0.229 0.000 1.177 166 G CA 1.435 46.784 45.100 0.415 0.000 0.773 166 G HN 0.381 nan 8.290 nan 0.000 0.573 167 V N 0.749 120.784 119.914 0.202 0.000 2.343 167 V HA -0.179 3.950 4.120 0.014 0.000 0.247 167 V C 2.939 179.122 176.094 0.149 0.000 1.051 167 V CA 2.051 64.435 62.300 0.139 0.000 1.036 167 V CB -0.494 31.393 31.823 0.106 0.000 0.654 167 V HN 0.340 nan 8.190 nan 0.000 0.451 168 R N -0.344 120.256 120.500 0.166 0.000 2.105 168 R HA -0.144 4.204 4.340 0.014 0.000 0.239 168 R C 2.192 178.571 176.300 0.132 0.000 1.135 168 R CA 1.572 57.766 56.100 0.156 0.000 0.967 168 R CB -0.587 29.807 30.300 0.156 0.000 0.861 168 R HN 0.443 nan 8.270 nan 0.000 0.442 169 V N 0.131 120.124 119.914 0.131 0.000 2.379 169 V HA -0.249 3.879 4.120 0.014 0.000 0.245 169 V C 2.453 178.613 176.094 0.109 0.000 1.044 169 V CA 1.431 63.786 62.300 0.092 0.000 1.036 169 V CB -0.407 31.466 31.823 0.082 0.000 0.664 169 V HN 0.436 nan 8.190 nan 0.000 0.453 170 C N 0.143 119.543 119.300 0.167 0.000 2.422 170 C HA -0.131 4.338 4.460 0.014 0.000 0.279 170 C C 2.631 177.799 174.990 0.297 0.000 1.305 170 C CA 0.793 59.984 59.018 0.289 0.000 1.757 170 C CB -1.064 26.890 27.740 0.357 0.000 1.962 170 C HN 0.622 nan 8.230 nan 0.000 0.499 171 E N 0.864 121.188 120.200 0.207 0.000 2.110 171 E HA -0.202 4.157 4.350 0.014 0.000 0.193 171 E C 2.120 178.838 176.600 0.197 0.000 0.988 171 E CA 1.022 57.546 56.400 0.207 0.000 0.804 171 E CB -0.132 29.694 29.700 0.211 0.000 0.745 171 E HN 0.652 nan 8.360 nan 0.000 0.458 172 K N 0.376 120.870 120.400 0.156 0.000 2.057 172 K HA -0.067 4.262 4.320 0.014 0.000 0.206 172 K C 2.200 178.881 176.600 0.135 0.000 1.050 172 K CA 1.208 57.574 56.287 0.132 0.000 0.935 172 K CB -0.085 32.419 32.500 0.007 0.000 0.715 172 K HN 0.115 nan 8.250 nan 0.000 0.439 173 M N 0.209 119.867 119.600 0.096 0.000 2.117 173 M HA -0.153 4.336 4.480 0.014 0.000 0.262 173 M C 2.327 178.713 176.300 0.143 0.000 1.065 173 M CA 1.717 57.032 55.300 0.025 0.000 1.114 173 M CB -0.238 32.245 32.600 -0.196 0.000 1.361 173 M HN 0.199 nan 8.290 nan 0.000 0.408 174 A N -0.824 122.179 122.820 0.304 0.000 2.081 174 A HA 0.184 4.512 4.320 0.014 0.000 0.214 174 A C 1.691 179.362 177.584 0.145 0.000 1.158 174 A CA 0.721 52.939 52.037 0.302 0.000 0.724 174 A CB 0.017 19.232 19.000 0.359 0.000 0.826 174 A HN 0.478 nan 8.150 nan 0.000 0.463 175 L N -2.662 118.634 121.223 0.121 0.000 3.217 175 L HA 0.210 4.558 4.340 0.014 0.000 0.288 175 L C 1.651 178.535 176.870 0.022 0.000 1.202 175 L CA -0.037 54.809 54.840 0.010 0.000 1.027 175 L CB 0.108 42.134 42.059 -0.056 0.000 1.427 175 L HN 0.410 nan 8.230 nan 0.000 0.600 176 Y N 1.475 121.778 120.300 0.005 0.000 2.097 176 Y HA -0.310 4.247 4.550 0.012 0.000 0.282 176 Y C 2.286 178.199 175.900 0.022 0.000 1.152 176 Y CA 2.192 60.300 58.100 0.015 0.000 1.136 176 Y CB 0.053 38.510 38.460 -0.004 0.000 0.975 176 Y HN 0.219 nan 8.280 nan 0.000 0.498 177 D N -0.422 119.931 120.400 -0.078 0.000 2.104 177 D HA -0.179 4.469 4.640 0.014 0.000 0.194 177 D C 2.270 178.466 176.300 -0.175 0.000 0.994 177 D CA 1.816 55.728 54.000 -0.146 0.000 0.830 177 D CB -0.327 40.462 40.800 -0.019 0.000 0.959 177 D HN 0.265 nan 8.370 nan 0.000 0.452 178 V N 1.025 120.858 119.914 -0.134 0.000 2.231 178 V HA -0.275 3.853 4.120 0.014 0.000 0.248 178 V C 2.779 178.763 176.094 -0.183 0.000 1.054 178 V CA 2.193 64.399 62.300 -0.156 0.000 1.015 178 V CB -1.183 30.503 31.823 -0.228 0.000 0.638 178 V HN 0.324 nan 8.190 nan 0.000 0.444 179 V N -2.028 117.764 119.914 -0.204 0.000 3.026 179 V HA -0.104 4.025 4.120 0.014 0.000 0.265 179 V C 1.897 177.900 176.094 -0.152 0.000 1.121 179 V CA 2.140 64.349 62.300 -0.151 0.000 1.142 179 V CB -0.497 31.282 31.823 -0.072 0.000 0.730 179 V HN 0.475 nan 8.190 nan 0.000 0.503 180 S N -0.310 115.263 115.700 -0.210 0.000 2.503 180 S HA 0.093 4.571 4.470 0.014 0.000 0.215 180 S C 1.737 176.254 174.600 -0.138 0.000 1.003 180 S CA 0.977 59.077 58.200 -0.166 0.000 0.910 180 S CB 0.340 63.358 63.200 -0.303 0.000 0.790 180 S HN 0.764 nan 8.310 nan 0.000 0.514 181 T N 1.442 115.902 114.554 -0.157 0.000 3.058 181 T HA 0.281 4.639 4.350 0.014 0.000 0.247 181 T C 1.642 176.243 174.700 -0.165 0.000 0.987 181 T CA -0.162 61.858 62.100 -0.134 0.000 1.062 181 T CB -0.217 68.592 68.868 -0.098 0.000 1.048 181 T HN 0.134 nan 8.240 nan 0.000 0.468 182 L N 2.043 123.174 121.223 -0.153 0.000 2.012 182 L HA -0.049 4.300 4.340 0.014 0.000 0.210 182 L C -1.022 175.695 176.870 -0.255 0.000 1.073 182 L CA 1.800 56.554 54.840 -0.145 0.000 0.748 182 L CB -0.845 41.186 42.059 -0.046 0.000 0.891 182 L HN 0.137 nan 8.230 nan 0.000 0.431 183 P HA -0.277 nan 4.420 nan 0.000 0.215 183 P C 1.302 178.166 177.300 -0.727 0.000 1.163 183 P CA 1.778 64.465 63.100 -0.689 0.000 0.894 183 P CB -0.017 30.970 31.700 -1.189 0.000 0.791 184 Q N -0.257 119.156 119.800 -0.645 0.000 2.050 184 Q HA -0.155 4.193 4.340 0.014 0.000 0.202 184 Q C 2.091 177.954 176.000 -0.227 0.000 0.980 184 Q CA 2.234 57.833 55.803 -0.341 0.000 0.840 184 Q CB -1.239 27.390 28.738 -0.182 0.000 0.898 184 Q HN 0.103 nan 8.270 nan 0.000 0.424 185 A N -0.543 122.155 122.820 -0.202 0.000 1.978 185 A HA -0.144 4.184 4.320 0.014 0.000 0.220 185 A C 2.172 179.664 177.584 -0.153 0.000 1.170 185 A CA 1.804 53.755 52.037 -0.143 0.000 0.636 185 A CB -0.579 18.351 19.000 -0.117 0.000 0.810 185 A HN 0.315 nan 8.150 nan 0.000 0.448 186 V N -1.304 118.479 119.914 -0.217 0.000 2.500 186 V HA -0.067 4.062 4.120 0.014 0.000 0.243 186 V C 2.274 178.181 176.094 -0.312 0.000 1.039 186 V CA 1.867 64.020 62.300 -0.244 0.000 1.053 186 V CB -0.441 31.210 31.823 -0.287 0.000 0.695 186 V HN 0.550 nan 8.190 nan 0.000 0.463 187 M N -0.624 118.754 119.600 -0.371 0.000 2.382 187 M HA 0.388 4.876 4.480 0.014 0.000 0.247 187 M C 1.551 177.799 176.300 -0.088 0.000 1.104 187 M CA 0.740 55.831 55.300 -0.348 0.000 1.030 187 M CB 0.305 32.620 32.600 -0.475 0.000 1.424 187 M HN 0.418 nan 8.290 nan 0.000 0.486 188 G N 1.731 110.469 108.800 -0.103 0.000 2.684 188 G HA2 -0.444 3.524 3.960 0.014 0.000 0.332 188 G HA3 -0.444 3.524 3.960 0.014 0.000 0.332 188 G C 1.054 175.917 174.900 -0.061 0.000 1.306 188 G CA 1.446 46.510 45.100 -0.059 0.000 1.002 188 G HN 0.539 nan 8.290 nan 0.000 0.545 189 S N -0.858 114.816 115.700 -0.044 0.000 2.407 189 S HA -0.144 4.335 4.470 0.014 0.000 0.235 189 S C 2.284 176.738 174.600 -0.242 0.000 1.036 189 S CA 2.577 60.688 58.200 -0.149 0.000 1.013 189 S CB -0.549 62.654 63.200 0.006 0.000 0.820 189 S HN 1.177 nan 8.310 nan 0.000 0.476 190 S N 0.079 115.785 115.700 0.011 0.000 2.515 190 S HA 0.112 4.591 4.470 0.014 0.000 0.231 190 S C 0.278 174.930 174.600 0.087 0.000 0.987 190 S CA 0.020 58.290 58.200 0.118 0.000 0.936 190 S CB -0.465 62.925 63.200 0.317 0.000 0.766 190 S HN 0.692 nan 8.310 nan 0.000 0.528 191 Y N 2.983 123.186 120.300 -0.162 0.000 2.531 191 Y HA 0.454 5.011 4.550 0.012 0.000 0.347 191 Y C 1.278 176.985 175.900 -0.321 0.000 1.024 191 Y CA -1.291 56.681 58.100 -0.214 0.000 1.306 191 Y CB 0.029 38.354 38.460 -0.225 0.000 1.149 191 Y HN 0.051 nan 8.280 nan 0.000 0.527 192 G N 4.835 113.273 108.800 -0.603 0.000 2.421 192 G HA2 -0.290 3.678 3.960 0.014 0.000 0.216 192 G HA3 -0.290 3.678 3.960 0.014 0.000 0.216 192 G C 1.127 175.523 174.900 -0.839 0.000 1.171 192 G CA 0.396 45.117 45.100 -0.631 0.000 0.775 192 G HN 0.671 nan 8.290 nan 0.000 0.543 193 F N 1.777 121.066 119.950 -1.103 0.000 2.605 193 F HA -0.022 4.512 4.527 0.012 0.000 0.296 193 F C 2.763 178.257 175.800 -0.511 0.000 1.146 193 F CA 1.104 58.522 58.000 -0.970 0.000 1.478 193 F CB -0.324 38.057 39.000 -1.032 0.000 1.107 193 F HN 0.425 nan 8.300 nan 0.000 0.600 194 Q N -1.131 118.386 119.800 -0.471 0.000 2.403 194 Q HA -0.009 4.339 4.340 0.014 0.000 0.203 194 Q C -0.645 175.234 176.000 -0.202 0.000 0.932 194 Q CA 0.452 56.104 55.803 -0.251 0.000 0.945 194 Q CB -0.169 28.352 28.738 -0.361 0.000 1.045 194 Q HN 0.299 nan 8.270 nan 0.000 0.511 195 Y N 1.435 121.729 120.300 -0.011 0.000 2.387 195 Y HA 0.389 4.945 4.550 0.010 0.000 0.336 195 Y C 0.361 176.124 175.900 -0.228 0.000 1.067 195 Y CA -1.379 56.668 58.100 -0.087 0.000 1.114 195 Y CB 1.677 40.047 38.460 -0.150 0.000 1.208 195 Y HN 0.101 nan 8.280 nan 0.000 0.458 196 S N 1.937 117.358 115.700 -0.465 0.000 2.646 196 S HA 0.380 4.858 4.470 0.014 0.000 0.276 196 S C -2.141 172.083 174.600 -0.626 0.000 1.222 196 S CA -1.380 55.959 58.200 -1.435 0.000 1.014 196 S CB 1.805 64.173 63.200 -1.387 0.000 0.991 196 S HN 0.393 nan 8.310 nan 0.000 0.533 197 P HA -0.235 nan 4.420 nan 0.000 0.219 197 P C 1.402 178.577 177.300 -0.208 0.000 1.158 197 P CA 1.707 64.636 63.100 -0.285 0.000 0.895 197 P CB 0.045 31.590 31.700 -0.259 0.000 0.792 198 K N -0.267 119.963 120.400 -0.282 0.000 2.057 198 K HA -0.204 4.125 4.320 0.014 0.000 0.207 198 K C 2.145 178.657 176.600 -0.147 0.000 1.049 198 K CA 1.524 57.714 56.287 -0.162 0.000 0.931 198 K CB -0.286 32.105 32.500 -0.182 0.000 0.714 198 K HN 0.167 nan 8.250 nan 0.000 0.440 199 Q N -0.027 119.663 119.800 -0.184 0.000 2.119 199 Q HA -0.157 4.191 4.340 0.014 0.000 0.201 199 Q C 2.263 178.084 176.000 -0.298 0.000 0.972 199 Q CA 1.153 56.866 55.803 -0.151 0.000 0.847 199 Q CB -0.153 28.574 28.738 -0.018 0.000 0.903 199 Q HN 0.303 nan 8.270 nan 0.000 0.433 200 R N 0.843 121.189 120.500 -0.256 0.000 2.070 200 R HA -0.143 4.205 4.340 0.014 0.000 0.233 200 R C 2.215 178.396 176.300 -0.199 0.000 1.137 200 R CA 1.463 57.390 56.100 -0.289 0.000 0.945 200 R CB -0.267 29.970 30.300 -0.104 0.000 0.845 200 R HN 0.092 nan 8.270 nan 0.000 0.430 201 V N 1.727 121.565 119.914 -0.127 0.000 2.282 201 V HA -0.311 3.817 4.120 0.014 0.000 0.249 201 V C 2.440 178.455 176.094 -0.132 0.000 1.057 201 V CA 2.412 64.653 62.300 -0.098 0.000 1.032 201 V CB -0.788 31.015 31.823 -0.033 0.000 0.645 201 V HN 0.549 nan 8.190 nan 0.000 0.447 202 E N -0.189 119.937 120.200 -0.123 0.000 2.049 202 E HA -0.309 4.049 4.350 0.014 0.000 0.198 202 E C 2.141 178.672 176.600 -0.116 0.000 1.007 202 E CA 2.022 58.355 56.400 -0.111 0.000 0.809 202 E CB -0.320 29.334 29.700 -0.078 0.000 0.749 202 E HN 0.520 nan 8.360 nan 0.000 0.450 203 F N 1.313 121.068 119.950 -0.324 0.000 2.126 203 F HA -0.180 4.355 4.527 0.014 0.000 0.299 203 F C 1.947 177.624 175.800 -0.205 0.000 1.096 203 F CA 1.433 59.246 58.000 -0.312 0.000 1.255 203 F CB -0.237 38.411 39.000 -0.587 0.000 0.997 203 F HN 0.040 nan 8.300 nan 0.000 0.479 204 L N -0.939 120.149 121.223 -0.224 0.000 1.976 204 L HA -0.233 4.116 4.340 0.014 0.000 0.209 204 L C 2.444 179.182 176.870 -0.222 0.000 1.071 204 L CA 1.357 56.054 54.840 -0.238 0.000 0.746 204 L CB -1.089 40.889 42.059 -0.135 0.000 0.890 204 L HN -0.036 nan 8.230 nan 0.000 0.432 205 V N 0.229 119.997 119.914 -0.244 0.000 2.287 205 V HA -0.312 3.816 4.120 0.014 0.000 0.248 205 V C 2.326 178.318 176.094 -0.169 0.000 1.053 205 V CA 1.934 64.070 62.300 -0.273 0.000 1.027 205 V CB -0.738 30.779 31.823 -0.510 0.000 0.646 205 V HN 0.485 nan 8.190 nan 0.000 0.447 206 N N 0.045 118.626 118.700 -0.198 0.000 2.094 206 N HA -0.168 4.581 4.740 0.014 0.000 0.191 206 N C 1.904 177.296 175.510 -0.197 0.000 1.023 206 N CA 2.138 55.090 53.050 -0.164 0.000 0.857 206 N CB -0.541 37.856 38.487 -0.148 0.000 1.013 206 N HN 0.489 nan 8.380 nan 0.000 0.426 207 T N 0.526 114.879 114.554 -0.334 0.000 2.788 207 T HA -0.148 4.211 4.350 0.014 0.000 0.268 207 T C 1.497 176.082 174.700 -0.191 0.000 1.044 207 T CA 0.650 62.528 62.100 -0.369 0.000 1.139 207 T CB -0.173 68.334 68.868 -0.602 0.000 0.867 207 T HN 0.436 nan 8.240 nan 0.000 0.454 208 W N 2.313 123.453 121.300 -0.267 0.000 2.381 208 W HA -0.054 4.613 4.660 0.013 0.000 0.301 208 W C 1.870 178.302 176.519 -0.145 0.000 1.205 208 W CA 1.084 58.315 57.345 -0.191 0.000 1.285 208 W CB -0.198 29.150 29.460 -0.187 0.000 1.133 208 W HN 0.270 nan 8.180 nan 0.000 0.521 209 K N 0.380 120.814 120.400 0.057 0.000 2.057 209 K HA -0.158 4.171 4.320 0.014 0.000 0.206 209 K C 2.216 178.773 176.600 -0.072 0.000 1.050 209 K CA 2.069 58.362 56.287 0.010 0.000 0.935 209 K CB -0.630 31.873 32.500 0.005 0.000 0.715 209 K HN 0.054 nan 8.250 nan 0.000 0.439 210 S N 1.228 116.868 115.700 -0.100 0.000 2.420 210 S HA -0.109 4.369 4.470 0.014 0.000 0.237 210 S C 0.703 175.226 174.600 -0.128 0.000 1.023 210 S CA 0.907 59.045 58.200 -0.103 0.000 0.991 210 S CB -0.217 62.916 63.200 -0.111 0.000 0.792 210 S HN 0.042 nan 8.310 nan 0.000 0.488 211 K N 2.003 122.286 120.400 -0.195 0.000 2.218 211 K HA 0.334 4.662 4.320 0.014 0.000 0.276 211 K C 0.833 177.319 176.600 -0.190 0.000 1.022 211 K CA -0.237 55.914 56.287 -0.228 0.000 0.946 211 K CB 0.888 33.164 32.500 -0.373 0.000 1.000 211 K HN 0.257 nan 8.250 nan 0.000 0.468 212 K N 0.610 120.926 120.400 -0.141 0.000 1.968 212 K HA -0.081 4.247 4.320 0.014 0.000 0.215 212 K C 0.736 177.270 176.600 -0.110 0.000 1.040 212 K CA 1.187 57.415 56.287 -0.098 0.000 0.959 212 K CB -0.105 32.353 32.500 -0.071 0.000 0.740 212 K HN 0.499 nan 8.250 nan 0.000 0.443 213 C N 4.198 123.432 119.300 -0.111 0.000 2.170 213 C HA 0.365 4.834 4.460 0.014 0.000 0.339 213 C C -2.317 172.574 174.990 -0.164 0.000 1.056 213 C CA -2.881 56.082 59.018 -0.091 0.000 1.535 213 C CB -0.506 27.208 27.740 -0.043 0.000 1.785 213 C HN 0.303 nan 8.230 nan 0.000 0.440 214 P HA 0.128 nan 4.420 nan 0.000 0.271 214 P C -0.564 176.480 177.300 -0.427 0.000 1.233 214 P CA 0.405 63.068 63.100 -0.729 0.000 0.795 214 P CB 0.535 31.127 31.700 -1.845 0.000 0.936 215 M N 0.037 119.296 119.600 -0.569 0.000 2.366 215 M HA 0.483 4.972 4.480 0.014 0.000 0.287 215 M C -1.795 174.370 176.300 -0.225 0.000 1.083 215 M CA -0.021 55.096 55.300 -0.305 0.000 0.934 215 M CB 1.501 34.022 32.600 -0.132 0.000 1.852 215 M HN 0.653 nan 8.290 nan 0.000 0.502 216 G N 4.119 112.900 108.800 -0.032 0.000 2.718 216 G HA2 0.839 4.807 3.960 0.014 0.000 0.295 216 G HA3 0.839 4.807 3.960 0.014 0.000 0.295 216 G C -1.960 173.008 174.900 0.113 0.000 1.421 216 G CA -0.582 44.540 45.100 0.036 0.000 0.902 216 G HN 0.888 nan 8.290 nan 0.000 0.501 217 F N -0.461 119.447 119.950 -0.070 0.000 2.685 217 F HA 0.874 5.411 4.527 0.016 0.000 0.315 217 F C -0.148 175.640 175.800 -0.019 0.000 1.126 217 F CA -1.423 56.543 58.000 -0.058 0.000 0.950 217 F CB 1.483 40.431 39.000 -0.088 0.000 1.360 217 F HN 0.685 nan 8.300 nan 0.000 0.469 218 S N 0.090 115.901 115.700 0.185 0.000 2.568 218 S HA 0.706 5.185 4.470 0.014 0.000 0.302 218 S C -1.874 172.931 174.600 0.342 0.000 1.082 218 S CA -0.613 57.665 58.200 0.130 0.000 1.009 218 S CB 1.890 65.142 63.200 0.086 0.000 1.069 218 S HN 0.879 nan 8.310 nan 0.000 0.500 219 Y N 1.294 121.710 120.300 0.194 0.000 2.332 219 Y HA 0.449 5.007 4.550 0.014 0.000 0.326 219 Y C -1.090 174.941 175.900 0.218 0.000 0.978 219 Y CA -0.799 57.472 58.100 0.284 0.000 1.205 219 Y CB 1.431 40.151 38.460 0.435 0.000 1.131 219 Y HN 0.927 nan 8.280 nan 0.000 0.462 220 D N 4.295 124.583 120.400 -0.187 0.000 2.412 220 D HA 0.245 4.893 4.640 0.014 0.000 0.224 220 D C -0.776 175.416 176.300 -0.180 0.000 1.093 220 D CA -0.124 53.825 54.000 -0.085 0.000 0.850 220 D CB 0.920 41.684 40.800 -0.059 0.000 1.046 220 D HN 0.428 nan 8.370 nan 0.000 0.507 221 T N 3.554 118.161 114.554 0.089 0.000 2.884 221 T HA 0.137 4.495 4.350 0.014 0.000 0.298 221 T C 0.482 175.267 174.700 0.141 0.000 0.998 221 T CA -0.546 61.660 62.100 0.177 0.000 1.124 221 T CB 0.796 69.956 68.868 0.486 0.000 0.931 221 T HN 0.349 nan 8.240 nan 0.000 0.531 222 R N 2.223 122.766 120.500 0.071 0.000 2.345 222 R HA 0.158 4.507 4.340 0.014 0.000 0.331 222 R C -0.289 176.105 176.300 0.157 0.000 1.067 222 R CA -0.282 55.859 56.100 0.067 0.000 0.962 222 R CB -0.884 29.406 30.300 -0.017 0.000 0.987 222 R HN 0.931 nan 8.270 nan 0.000 0.451 223 C N 5.646 125.069 119.300 0.205 0.000 3.514 223 C HA -0.169 4.300 4.460 0.014 0.000 0.286 223 C C 1.361 176.542 174.990 0.317 0.000 1.302 223 C CA 0.083 59.267 59.018 0.277 0.000 2.239 223 C CB -2.984 24.956 27.740 0.332 0.000 1.429 223 C HN 1.014 nan 8.230 nan 0.000 0.565 224 F N 2.058 122.125 119.950 0.195 0.000 2.063 224 F HA -0.231 4.305 4.527 0.016 0.000 0.298 224 F C 1.965 177.877 175.800 0.186 0.000 1.105 224 F CA 2.585 60.702 58.000 0.194 0.000 1.215 224 F CB -0.053 39.054 39.000 0.177 0.000 0.972 224 F HN 0.499 nan 8.300 nan 0.000 0.483 225 D N -0.265 120.421 120.400 0.476 0.000 2.116 225 D HA -0.200 4.448 4.640 0.014 0.000 0.193 225 D C 2.530 178.931 176.300 0.168 0.000 0.998 225 D CA 1.966 56.170 54.000 0.341 0.000 0.836 225 D CB -0.827 40.155 40.800 0.303 0.000 0.951 225 D HN 0.442 nan 8.370 nan 0.000 0.449 226 S N -0.307 115.498 115.700 0.176 0.000 2.447 226 S HA -0.149 4.330 4.470 0.014 0.000 0.233 226 S C 1.977 176.532 174.600 -0.074 0.000 1.006 226 S CA 1.633 59.836 58.200 0.005 0.000 0.957 226 S CB -0.807 62.422 63.200 0.049 0.000 0.773 226 S HN 0.410 nan 8.310 nan 0.000 0.507 227 T N -0.439 114.160 114.554 0.074 0.000 3.067 227 T HA 0.198 4.556 4.350 0.014 0.000 0.261 227 T C 0.595 175.240 174.700 -0.091 0.000 1.110 227 T CA -0.018 62.114 62.100 0.052 0.000 1.113 227 T CB -0.661 68.199 68.868 -0.014 0.000 0.917 227 T HN 0.173 nan 8.240 nan 0.000 0.499 228 V N 4.023 123.872 119.914 -0.108 0.000 2.485 228 V HA 0.298 4.427 4.120 0.014 0.000 0.287 228 V C 1.149 177.218 176.094 -0.042 0.000 1.022 228 V CA -0.093 62.174 62.300 -0.055 0.000 1.067 228 V CB 0.159 32.021 31.823 0.065 0.000 0.967 228 V HN 0.739 nan 8.190 nan 0.000 0.479 229 T N 1.289 115.826 114.554 -0.028 0.000 2.902 229 T HA 0.363 4.722 4.350 0.014 0.000 0.280 229 T C 0.920 175.615 174.700 -0.009 0.000 0.992 229 T CA -0.665 61.417 62.100 -0.030 0.000 1.015 229 T CB 1.438 70.289 68.868 -0.028 0.000 1.044 229 T HN 0.569 nan 8.240 nan 0.000 0.520 230 E N 0.663 120.855 120.200 -0.013 0.000 2.160 230 E HA -0.098 4.260 4.350 0.014 0.000 0.195 230 E C 2.256 178.864 176.600 0.014 0.000 0.991 230 E CA 1.416 57.821 56.400 0.007 0.000 0.810 230 E CB -0.381 29.320 29.700 0.002 0.000 0.742 230 E HN 0.658 nan 8.360 nan 0.000 0.466 231 S N 0.250 115.951 115.700 0.002 0.000 2.355 231 S HA -0.184 4.295 4.470 0.014 0.000 0.222 231 S C 1.461 176.077 174.600 0.026 0.000 1.031 231 S CA 1.379 59.583 58.200 0.006 0.000 0.993 231 S CB -0.276 62.913 63.200 -0.019 0.000 0.859 231 S HN 0.178 nan 8.310 nan 0.000 0.453 232 D N 1.196 121.614 120.400 0.030 0.000 2.123 232 D HA -0.079 4.570 4.640 0.014 0.000 0.196 232 D C 1.872 178.196 176.300 0.040 0.000 0.992 232 D CA 1.266 55.302 54.000 0.059 0.000 0.833 232 D CB -0.395 40.443 40.800 0.063 0.000 0.954 232 D HN 0.472 nan 8.370 nan 0.000 0.455 233 I N 0.385 120.979 120.570 0.039 0.000 2.394 233 I HA -0.178 4.000 4.170 0.014 0.000 0.251 233 I C 2.480 178.618 176.117 0.034 0.000 1.136 233 I CA 0.807 62.133 61.300 0.043 0.000 1.425 233 I CB -0.014 38.034 38.000 0.080 0.000 1.079 233 I HN -0.135 nan 8.210 nan 0.000 0.425 234 R N -0.208 120.311 120.500 0.033 0.000 2.119 234 R HA -0.034 4.315 4.340 0.014 0.000 0.222 234 R C 2.265 178.563 176.300 -0.005 0.000 1.088 234 R CA 0.720 56.836 56.100 0.027 0.000 0.984 234 R CB -0.029 30.288 30.300 0.028 0.000 0.884 234 R HN 0.171 nan 8.270 nan 0.000 0.447 235 V N 0.989 120.900 119.914 -0.006 0.000 2.323 235 V HA -0.227 3.901 4.120 0.014 0.000 0.244 235 V C 2.263 178.288 176.094 -0.116 0.000 1.041 235 V CA 1.926 64.211 62.300 -0.025 0.000 1.025 235 V CB -0.391 31.454 31.823 0.038 0.000 0.656 235 V HN 0.400 nan 8.190 nan 0.000 0.451 236 E N 0.253 120.361 120.200 -0.153 0.000 2.097 236 E HA -0.318 4.041 4.350 0.014 0.000 0.196 236 E C 2.236 178.496 176.600 -0.567 0.000 1.000 236 E CA 1.900 58.084 56.400 -0.362 0.000 0.804 236 E CB -0.183 29.343 29.700 -0.290 0.000 0.740 236 E HN 0.692 nan 8.360 nan 0.000 0.454 237 E N 0.161 120.204 120.200 -0.261 0.000 2.051 237 E HA -0.201 4.157 4.350 0.014 0.000 0.192 237 E C 2.172 178.724 176.600 -0.080 0.000 0.991 237 E CA 1.560 57.907 56.400 -0.089 0.000 0.799 237 E CB -0.129 29.612 29.700 0.067 0.000 0.748 237 E HN 0.374 nan 8.360 nan 0.000 0.449 238 S N 0.317 115.969 115.700 -0.080 0.000 2.420 238 S HA -0.174 4.304 4.470 0.014 0.000 0.237 238 S C 1.986 176.538 174.600 -0.079 0.000 1.023 238 S CA 1.117 59.286 58.200 -0.053 0.000 0.991 238 S CB -0.537 62.635 63.200 -0.047 0.000 0.792 238 S HN 0.300 nan 8.310 nan 0.000 0.488 239 I N -0.284 120.181 120.570 -0.175 0.000 2.277 239 I HA -0.074 4.104 4.170 0.014 0.000 0.243 239 I C 2.310 178.392 176.117 -0.058 0.000 1.094 239 I CA 1.120 62.318 61.300 -0.171 0.000 1.393 239 I CB -0.499 37.335 38.000 -0.277 0.000 1.078 239 I HN 0.204 nan 8.210 nan 0.000 0.417 240 Y N 1.165 121.449 120.300 -0.027 0.000 2.165 240 Y HA -0.225 4.333 4.550 0.014 0.000 0.286 240 Y C 2.555 178.449 175.900 -0.009 0.000 1.155 240 Y CA 0.706 58.795 58.100 -0.020 0.000 1.164 240 Y CB -1.054 37.406 38.460 -0.000 0.000 0.978 240 Y HN 0.222 nan 8.280 nan 0.000 0.513 241 Q N -1.169 118.723 119.800 0.153 0.000 2.561 241 Q HA -0.116 4.232 4.340 0.014 0.000 0.217 241 Q C 2.002 178.031 176.000 0.049 0.000 0.980 241 Q CA 0.646 56.501 55.803 0.086 0.000 0.927 241 Q CB -0.689 28.085 28.738 0.060 0.000 0.980 241 Q HN 0.513 nan 8.270 nan 0.000 0.525 242 C N -0.467 118.858 119.300 0.041 0.000 2.563 242 C HA 0.072 4.540 4.460 0.014 0.000 0.268 242 C C 1.448 176.449 174.990 0.019 0.000 1.365 242 C CA -0.752 58.276 59.018 0.016 0.000 1.754 242 C CB -0.381 27.356 27.740 -0.004 0.000 1.932 242 C HN 0.415 nan 8.230 nan 0.000 0.536 243 C N 1.472 120.793 119.300 0.034 0.000 2.639 243 C HA 0.133 4.601 4.460 0.014 0.000 0.360 243 C C 0.587 175.590 174.990 0.021 0.000 1.351 243 C CA -0.326 58.706 59.018 0.024 0.000 2.408 243 C CB -0.141 27.617 27.740 0.029 0.000 2.517 243 C HN 0.494 nan 8.230 nan 0.000 0.696 244 D N 1.469 121.878 120.400 0.014 0.000 2.393 244 D HA 0.371 5.020 4.640 0.014 0.000 0.232 244 D C -0.758 175.555 176.300 0.021 0.000 1.192 244 D CA 0.135 54.144 54.000 0.015 0.000 0.882 244 D CB 0.217 41.022 40.800 0.009 0.000 1.038 244 D HN 0.384 nan 8.370 nan 0.000 0.499 245 L N 2.109 123.349 121.223 0.028 0.000 2.334 245 L HA 0.580 4.929 4.340 0.014 0.000 0.272 245 L C 0.710 177.606 176.870 0.042 0.000 1.020 245 L CA -1.141 53.722 54.840 0.038 0.000 0.812 245 L CB 1.667 43.754 42.059 0.046 0.000 1.264 245 L HN 0.304 nan 8.230 nan 0.000 0.439 246 A N 2.181 125.035 122.820 0.056 0.000 2.407 246 A HA 0.360 4.688 4.320 0.014 0.000 0.248 246 A C -1.757 175.869 177.584 0.070 0.000 1.082 246 A CA -1.012 51.062 52.037 0.062 0.000 0.785 246 A CB 0.027 19.074 19.000 0.078 0.000 1.020 246 A HN 0.624 nan 8.150 nan 0.000 0.489 247 P HA -0.232 nan 4.420 nan 0.000 0.217 247 P C 0.998 178.335 177.300 0.061 0.000 1.162 247 P CA 1.999 65.129 63.100 0.050 0.000 0.901 247 P CB 0.136 31.861 31.700 0.043 0.000 0.793 248 E N -1.158 119.109 120.200 0.112 0.000 2.268 248 E HA -0.077 4.281 4.350 0.014 0.000 0.195 248 E C 1.987 178.664 176.600 0.130 0.000 0.995 248 E CA 0.856 57.339 56.400 0.138 0.000 0.836 248 E CB -0.367 29.534 29.700 0.336 0.000 0.763 248 E HN 0.206 nan 8.360 nan 0.000 0.491 249 A N 1.603 124.535 122.820 0.186 0.000 1.872 249 A HA -0.146 4.183 4.320 0.014 0.000 0.214 249 A C 2.109 179.730 177.584 0.063 0.000 1.187 249 A CA 1.128 53.270 52.037 0.176 0.000 0.614 249 A CB -0.353 18.746 19.000 0.165 0.000 0.826 249 A HN 0.053 nan 8.150 nan 0.000 0.442 250 R N -0.800 119.730 120.500 0.050 0.000 2.105 250 R HA -0.237 4.111 4.340 0.014 0.000 0.239 250 R C 2.346 178.645 176.300 -0.002 0.000 1.135 250 R CA 2.032 58.150 56.100 0.031 0.000 0.967 250 R CB -0.175 30.143 30.300 0.029 0.000 0.861 250 R HN 0.577 nan 8.270 nan 0.000 0.442 251 Q N -0.194 119.583 119.800 -0.038 0.000 2.137 251 Q HA 0.026 4.375 4.340 0.014 0.000 0.198 251 Q C 1.777 177.684 176.000 -0.155 0.000 0.960 251 Q CA 1.734 57.485 55.803 -0.087 0.000 0.847 251 Q CB -0.128 28.546 28.738 -0.106 0.000 0.915 251 Q HN 0.392 nan 8.270 nan 0.000 0.448 252 A N 0.316 122.993 122.820 -0.240 0.000 1.902 252 A HA -0.143 4.185 4.320 0.014 0.000 0.217 252 A C 2.094 179.586 177.584 -0.153 0.000 1.181 252 A CA 1.479 53.307 52.037 -0.349 0.000 0.623 252 A CB -0.733 17.919 19.000 -0.580 0.000 0.818 252 A HN 0.478 nan 8.150 nan 0.000 0.443 253 I N -1.167 119.377 120.570 -0.043 0.000 2.226 253 I HA -0.243 3.935 4.170 0.014 0.000 0.245 253 I C 2.661 178.818 176.117 0.066 0.000 1.100 253 I CA 1.651 62.987 61.300 0.059 0.000 1.374 253 I CB -0.207 37.849 38.000 0.093 0.000 1.057 253 I HN 0.300 nan 8.210 nan 0.000 0.413 254 R N 0.927 121.437 120.500 0.017 0.000 2.073 254 R HA -0.134 4.215 4.340 0.014 0.000 0.234 254 R C 2.331 178.616 176.300 -0.025 0.000 1.134 254 R CA 2.136 58.243 56.100 0.012 0.000 0.952 254 R CB -0.529 29.764 30.300 -0.011 0.000 0.850 254 R HN 0.172 nan 8.270 nan 0.000 0.433 255 S N 0.309 115.960 115.700 -0.083 0.000 2.355 255 S HA -0.044 4.434 4.470 0.014 0.000 0.222 255 S C 1.807 176.312 174.600 -0.158 0.000 1.031 255 S CA 1.347 59.476 58.200 -0.118 0.000 0.993 255 S CB -0.262 62.840 63.200 -0.163 0.000 0.859 255 S HN 0.274 nan 8.310 nan 0.000 0.453 256 L N 1.133 122.227 121.223 -0.216 0.000 2.191 256 L HA -0.116 4.232 4.340 0.014 0.000 0.212 256 L C 2.558 179.103 176.870 -0.541 0.000 1.103 256 L CA 0.971 55.538 54.840 -0.457 0.000 0.769 256 L CB -1.051 40.690 42.059 -0.530 0.000 0.908 256 L HN 0.309 nan 8.230 nan 0.000 0.438 257 T N -0.935 113.559 114.554 -0.100 0.000 2.701 257 T HA -0.127 4.232 4.350 0.014 0.000 0.263 257 T C 1.809 176.539 174.700 0.051 0.000 1.040 257 T CA 1.150 63.343 62.100 0.153 0.000 1.147 257 T CB -0.042 68.945 68.868 0.198 0.000 0.865 257 T HN 0.271 nan 8.240 nan 0.000 0.426 258 E N 1.092 121.291 120.200 -0.002 0.000 2.107 258 E HA 0.024 4.382 4.350 0.014 0.000 0.191 258 E C 2.309 178.894 176.600 -0.025 0.000 0.982 258 E CA 0.808 57.207 56.400 -0.001 0.000 0.809 258 E CB -0.132 29.564 29.700 -0.008 0.000 0.756 258 E HN 0.441 nan 8.360 nan 0.000 0.459 259 R N -0.415 120.037 120.500 -0.079 0.000 2.246 259 R HA 0.113 4.462 4.340 0.014 0.000 0.199 259 R C 1.729 177.959 176.300 -0.116 0.000 0.984 259 R CA 0.339 56.388 56.100 -0.086 0.000 1.015 259 R CB 0.305 30.544 30.300 -0.101 0.000 0.930 259 R HN 0.037 nan 8.270 nan 0.000 0.475 260 L N -2.511 118.600 121.223 -0.187 0.000 2.658 260 L HA 0.168 4.517 4.340 0.014 0.000 0.201 260 L C 1.132 177.986 176.870 -0.026 0.000 1.050 260 L CA 0.541 55.274 54.840 -0.178 0.000 0.893 260 L CB -0.117 41.746 42.059 -0.327 0.000 1.503 260 L HN -0.144 nan 8.230 nan 0.000 0.485 261 Y N 1.623 121.939 120.300 0.026 0.000 2.224 261 Y HA -0.063 4.495 4.550 0.014 0.000 0.289 261 Y C 2.406 178.320 175.900 0.024 0.000 1.146 261 Y CA 1.521 59.645 58.100 0.042 0.000 1.182 261 Y CB -1.062 37.442 38.460 0.073 0.000 0.983 261 Y HN 0.341 nan 8.280 nan 0.000 0.524 262 I N -2.567 118.099 120.570 0.160 0.000 3.564 262 I HA 0.454 4.633 4.170 0.014 0.000 0.294 262 I C 0.982 177.123 176.117 0.040 0.000 1.289 262 I CA 0.735 62.089 61.300 0.089 0.000 1.325 262 I CB -0.510 37.533 38.000 0.071 0.000 1.039 262 I HN 0.141 nan 8.210 nan 0.000 0.474 263 G N 0.067 108.872 108.800 0.008 0.000 2.346 263 G HA2 0.416 4.384 3.960 0.014 0.000 0.294 263 G HA3 0.416 4.384 3.960 0.014 0.000 0.294 263 G C -0.601 174.162 174.900 -0.228 0.000 1.294 263 G CA -0.308 44.730 45.100 -0.103 0.000 0.962 263 G HN 0.919 nan 8.290 nan 0.000 0.508 264 G N -1.171 107.209 108.800 -0.700 0.000 2.356 264 G HA2 0.672 4.640 3.960 0.014 0.000 0.300 264 G HA3 0.672 4.640 3.960 0.014 0.000 0.300 264 G C -3.409 170.820 174.900 -1.118 0.000 1.331 264 G CA 0.291 44.899 45.100 -0.820 0.000 0.905 264 G HN 1.021 nan 8.290 nan 0.000 0.587 265 P HA 0.376 nan 4.420 nan 0.000 0.271 265 P C -0.429 176.760 177.300 -0.185 0.000 1.216 265 P CA 0.022 62.957 63.100 -0.275 0.000 0.776 265 P CB 1.003 32.676 31.700 -0.043 0.000 0.881 266 L N 3.095 124.257 121.223 -0.101 0.000 2.272 266 L HA 0.402 4.751 4.340 0.014 0.000 0.289 266 L C 0.629 177.501 176.870 0.003 0.000 1.032 266 L CA -0.174 54.646 54.840 -0.033 0.000 0.810 266 L CB 1.271 43.355 42.059 0.042 0.000 1.205 266 L HN 0.289 nan 8.230 nan 0.000 0.422 267 T N 1.717 116.253 114.554 -0.031 0.000 2.792 267 T HA 0.303 4.661 4.350 0.014 0.000 0.280 267 T C -0.142 174.546 174.700 -0.019 0.000 0.990 267 T CA -0.855 61.230 62.100 -0.024 0.000 0.960 267 T CB 1.256 70.089 68.868 -0.058 0.000 0.939 267 T HN 0.626 nan 8.240 nan 0.000 0.439 268 N N 1.079 119.787 118.700 0.012 0.000 2.354 268 N HA 0.074 4.823 4.740 0.014 0.000 0.246 268 N C 1.434 176.947 175.510 0.005 0.000 1.285 268 N CA -0.225 52.837 53.050 0.020 0.000 0.925 268 N CB 0.256 38.761 38.487 0.030 0.000 1.174 268 N HN 0.454 nan 8.380 nan 0.000 0.478 269 S N -0.629 115.085 115.700 0.023 0.000 2.440 269 S HA -0.192 4.286 4.470 0.014 0.000 0.240 269 S C 1.191 175.795 174.600 0.006 0.000 1.014 269 S CA 0.876 59.090 58.200 0.023 0.000 0.980 269 S CB -0.454 62.773 63.200 0.045 0.000 0.775 269 S HN 0.640 nan 8.310 nan 0.000 0.499 270 K N 0.702 121.105 120.400 0.005 0.000 2.432 270 K HA 0.168 4.496 4.320 0.014 0.000 0.196 270 K C 1.266 177.860 176.600 -0.010 0.000 1.038 270 K CA 0.469 56.756 56.287 -0.001 0.000 0.986 270 K CB -0.290 32.214 32.500 0.005 0.000 0.782 270 K HN 0.612 nan 8.250 nan 0.000 0.485 271 G N 1.744 110.534 108.800 -0.016 0.000 2.131 271 G HA2 -0.238 3.730 3.960 0.014 0.000 0.223 271 G HA3 -0.238 3.730 3.960 0.014 0.000 0.223 271 G C -0.398 174.496 174.900 -0.009 0.000 0.990 271 G CA -0.264 44.822 45.100 -0.024 0.000 0.671 271 G HN 0.309 nan 8.290 nan 0.000 0.521 272 Q N -0.176 119.626 119.800 0.003 0.000 2.245 272 Q HA 0.361 4.709 4.340 0.014 0.000 0.256 272 Q C 0.144 176.162 176.000 0.029 0.000 0.942 272 Q CA -0.702 55.111 55.803 0.017 0.000 0.896 272 Q CB 1.375 30.127 28.738 0.023 0.000 1.272 272 Q HN 0.365 nan 8.270 nan 0.000 0.442 273 N N 1.470 120.193 118.700 0.039 0.000 2.416 273 N HA 0.027 4.776 4.740 0.014 0.000 0.265 273 N C -0.028 175.536 175.510 0.090 0.000 1.195 273 N CA -0.413 52.670 53.050 0.055 0.000 0.943 273 N CB 0.483 39.003 38.487 0.054 0.000 1.115 273 N HN 0.604 nan 8.380 nan 0.000 0.481 274 C N 2.892 122.264 119.300 0.120 0.000 2.512 274 C HA 0.370 4.839 4.460 0.014 0.000 0.276 274 C C 1.316 176.469 174.990 0.271 0.000 1.368 274 C CA 0.410 59.555 59.018 0.212 0.000 1.755 274 C CB -1.081 26.818 27.740 0.265 0.000 2.008 274 C HN 0.957 nan 8.230 nan 0.000 0.511 275 G N -1.844 107.047 108.800 0.151 0.000 2.368 275 G HA2 0.328 4.297 3.960 0.014 0.000 0.269 275 G HA3 0.328 4.297 3.960 0.014 0.000 0.269 275 G C -2.118 172.805 174.900 0.037 0.000 1.291 275 G CA -0.430 44.711 45.100 0.068 0.000 0.903 275 G HN 0.006 nan 8.290 nan 0.000 0.483 276 Y N 0.476 120.669 120.300 -0.177 0.000 2.562 276 Y HA 0.831 5.390 4.550 0.014 0.000 0.343 276 Y C 0.205 176.004 175.900 -0.169 0.000 1.025 276 Y CA -0.925 57.092 58.100 -0.138 0.000 1.082 276 Y CB 2.160 40.544 38.460 -0.127 0.000 1.264 276 Y HN 0.682 nan 8.280 nan 0.000 0.478 277 R N 3.064 123.322 120.500 -0.404 0.000 2.670 277 R HA 0.554 4.903 4.340 0.014 0.000 0.289 277 R C -0.887 175.280 176.300 -0.221 0.000 0.965 277 R CA -0.627 55.286 56.100 -0.313 0.000 0.899 277 R CB 1.207 31.373 30.300 -0.223 0.000 1.173 277 R HN 0.907 nan 8.270 nan 0.000 0.456 278 R N 2.504 122.827 120.500 -0.295 0.000 2.592 278 R HA 0.213 4.561 4.340 0.014 0.000 0.439 278 R C -0.407 175.767 176.300 -0.210 0.000 0.995 278 R CA -0.218 55.789 56.100 -0.155 0.000 1.141 278 R CB 0.595 30.833 30.300 -0.104 0.000 1.495 278 R HN 0.766 nan 8.270 nan 0.000 0.579 279 C N -1.503 117.626 119.300 -0.284 0.000 3.308 279 C HA 0.632 5.100 4.460 0.014 0.000 0.360 279 C C -0.126 174.823 174.990 -0.068 0.000 1.695 279 C CA -1.445 57.455 59.018 -0.196 0.000 1.366 279 C CB 1.282 28.837 27.740 -0.307 0.000 2.121 279 C HN 0.290 nan 8.230 nan 0.000 0.442 280 R N 1.145 121.659 120.500 0.022 0.000 2.538 280 R HA 0.454 4.802 4.340 0.014 0.000 0.282 280 R C -0.022 176.358 176.300 0.133 0.000 1.009 280 R CA 0.929 57.093 56.100 0.107 0.000 1.063 280 R CB -0.159 30.250 30.300 0.183 0.000 0.945 280 R HN 1.150 nan 8.270 nan 0.000 0.414 281 A N 3.685 126.594 122.820 0.148 0.000 2.260 281 A HA 0.262 4.591 4.320 0.014 0.000 0.308 281 A C 1.083 178.779 177.584 0.185 0.000 1.254 281 A CA -0.032 52.110 52.037 0.174 0.000 0.874 281 A CB 0.583 19.687 19.000 0.173 0.000 1.153 281 A HN 1.015 nan 8.150 nan 0.000 0.527 282 S N 2.394 118.213 115.700 0.198 0.000 2.419 282 S HA -0.072 4.407 4.470 0.014 0.000 0.235 282 S C 1.251 175.952 174.600 0.168 0.000 1.019 282 S CA 1.273 59.580 58.200 0.179 0.000 0.982 282 S CB -0.182 63.126 63.200 0.180 0.000 0.789 282 S HN 1.224 nan 8.310 nan 0.000 0.490 283 G N 1.813 110.737 108.800 0.206 0.000 3.814 283 G HA2 0.492 4.461 3.960 0.014 0.000 0.293 283 G HA3 0.492 4.461 3.960 0.014 0.000 0.293 283 G C 0.035 175.069 174.900 0.222 0.000 1.243 283 G CA 0.019 45.247 45.100 0.214 0.000 1.053 283 G HN 0.614 nan 8.290 nan 0.000 0.562 284 V N -2.832 117.203 119.914 0.202 0.000 2.994 284 V HA 0.541 4.670 4.120 0.014 0.000 0.318 284 V C 1.301 177.494 176.094 0.165 0.000 1.085 284 V CA -0.991 61.449 62.300 0.234 0.000 0.998 284 V CB 1.790 33.822 31.823 0.349 0.000 1.063 284 V HN -0.008 nan 8.190 nan 0.000 0.447 285 L N 2.596 123.926 121.223 0.179 0.000 2.362 285 L HA -0.006 4.342 4.340 0.014 0.000 0.219 285 L C 2.253 179.161 176.870 0.063 0.000 1.134 285 L CA 2.711 57.633 54.840 0.137 0.000 0.807 285 L CB -0.847 41.309 42.059 0.163 0.000 0.927 285 L HN 1.107 nan 8.230 nan 0.000 0.447 286 T N -6.979 107.553 114.554 -0.037 0.000 3.107 286 T HA -0.008 4.351 4.350 0.014 0.000 0.249 286 T C 1.658 176.338 174.700 -0.034 0.000 1.096 286 T CA 0.712 62.745 62.100 -0.111 0.000 1.012 286 T CB -0.488 68.156 68.868 -0.374 0.000 0.977 286 T HN 0.184 nan 8.240 nan 0.000 0.527 287 T N 2.059 116.618 114.554 0.009 0.000 2.635 287 T HA -0.175 4.184 4.350 0.014 0.000 0.267 287 T C 2.171 176.899 174.700 0.046 0.000 1.040 287 T CA 1.915 64.045 62.100 0.050 0.000 1.156 287 T CB -0.708 68.209 68.868 0.082 0.000 0.863 287 T HN 0.517 nan 8.240 nan 0.000 0.430 288 S N -0.451 115.261 115.700 0.021 0.000 2.345 288 S HA -0.141 4.338 4.470 0.014 0.000 0.220 288 S C 2.454 177.087 174.600 0.056 0.000 1.031 288 S CA 1.328 59.531 58.200 0.005 0.000 0.996 288 S CB -0.918 62.196 63.200 -0.143 0.000 0.882 288 S HN 0.685 nan 8.310 nan 0.000 0.445 289 C N 1.340 120.662 119.300 0.036 0.000 2.413 289 C HA 0.042 4.511 4.460 0.014 0.000 0.276 289 C C 2.796 177.842 174.990 0.094 0.000 1.236 289 C CA 1.238 60.295 59.018 0.065 0.000 1.735 289 C CB -1.761 26.007 27.740 0.047 0.000 2.031 289 C HN 0.705 nan 8.230 nan 0.000 0.474 290 G N 0.250 109.113 108.800 0.105 0.000 2.408 290 G HA2 -0.175 3.794 3.960 0.014 0.000 0.217 290 G HA3 -0.175 3.794 3.960 0.014 0.000 0.217 290 G C 1.499 176.461 174.900 0.103 0.000 1.150 290 G CA 0.991 46.144 45.100 0.088 0.000 0.776 290 G HN 0.595 nan 8.290 nan 0.000 0.542 291 N N 0.485 119.237 118.700 0.086 0.000 2.142 291 N HA -0.063 4.685 4.740 0.014 0.000 0.186 291 N C 2.397 177.895 175.510 -0.019 0.000 1.023 291 N CA 1.547 54.601 53.050 0.006 0.000 0.852 291 N CB -0.818 37.567 38.487 -0.170 0.000 0.998 291 N HN 0.192 nan 8.380 nan 0.000 0.424 292 T N 1.608 116.194 114.554 0.052 0.000 2.720 292 T HA -0.029 4.330 4.350 0.014 0.000 0.268 292 T C 2.073 176.848 174.700 0.125 0.000 1.037 292 T CA 0.773 62.940 62.100 0.112 0.000 1.144 292 T CB -0.282 68.734 68.868 0.247 0.000 0.864 292 T HN 0.126 nan 8.240 nan 0.000 0.444 293 L N 0.486 121.753 121.223 0.075 0.000 2.056 293 L HA -0.082 4.267 4.340 0.014 0.000 0.207 293 L C 2.893 179.831 176.870 0.113 0.000 1.078 293 L CA 1.133 55.988 54.840 0.025 0.000 0.749 293 L CB -0.772 41.251 42.059 -0.060 0.000 0.901 293 L HN 0.271 nan 8.230 nan 0.000 0.433 294 T N -1.580 113.071 114.554 0.163 0.000 2.857 294 T HA -0.197 4.161 4.350 0.014 0.000 0.266 294 T C 1.990 176.901 174.700 0.351 0.000 1.048 294 T CA 1.242 63.489 62.100 0.247 0.000 1.139 294 T CB -0.360 68.700 68.868 0.320 0.000 0.874 294 T HN 0.447 nan 8.240 nan 0.000 0.455 295 C N 0.712 120.244 119.300 0.387 0.000 2.462 295 C HA -0.065 4.404 4.460 0.014 0.000 0.278 295 C C 2.371 177.539 174.990 0.296 0.000 1.253 295 C CA 0.499 59.757 59.018 0.400 0.000 1.713 295 C CB -1.377 26.496 27.740 0.223 0.000 2.049 295 C HN 0.633 nan 8.230 nan 0.000 0.477 296 Y N 1.547 121.921 120.300 0.123 0.000 2.053 296 Y HA -0.195 4.363 4.550 0.014 0.000 0.277 296 Y C 2.200 178.139 175.900 0.065 0.000 1.159 296 Y CA 2.345 60.495 58.100 0.085 0.000 1.125 296 Y CB -1.025 37.464 38.460 0.049 0.000 0.969 296 Y HN 0.351 nan 8.280 nan 0.000 0.492 297 L N 1.155 122.598 121.223 0.365 0.000 1.971 297 L HA -0.258 4.090 4.340 0.014 0.000 0.215 297 L C 2.232 179.125 176.870 0.037 0.000 1.072 297 L CA 2.310 57.234 54.840 0.140 0.000 0.758 297 L CB -1.037 41.013 42.059 -0.015 0.000 0.889 297 L HN 0.252 nan 8.230 nan 0.000 0.433 298 K N -0.481 119.997 120.400 0.129 0.000 2.009 298 K HA -0.167 4.162 4.320 0.014 0.000 0.210 298 K C 2.083 178.786 176.600 0.171 0.000 1.049 298 K CA 1.577 57.984 56.287 0.200 0.000 0.929 298 K CB -0.567 32.100 32.500 0.277 0.000 0.714 298 K HN 0.538 nan 8.250 nan 0.000 0.440 299 A N 1.149 124.033 122.820 0.107 0.000 1.851 299 A HA -0.195 4.133 4.320 0.014 0.000 0.216 299 A C 2.341 179.993 177.584 0.112 0.000 1.195 299 A CA 2.337 54.447 52.037 0.121 0.000 0.622 299 A CB -1.283 17.830 19.000 0.189 0.000 0.831 299 A HN 0.294 nan 8.150 nan 0.000 0.444 300 T N 0.337 114.844 114.554 -0.077 0.000 2.685 300 T HA -0.156 4.203 4.350 0.014 0.000 0.268 300 T C 2.144 176.837 174.700 -0.011 0.000 1.034 300 T CA 2.020 64.040 62.100 -0.133 0.000 1.149 300 T CB -0.527 68.139 68.868 -0.337 0.000 0.860 300 T HN 0.642 nan 8.240 nan 0.000 0.449 301 A N 1.282 124.126 122.820 0.040 0.000 1.873 301 A HA 0.199 4.528 4.320 0.014 0.000 0.215 301 A C 2.681 180.348 177.584 0.139 0.000 1.186 301 A CA 1.826 53.933 52.037 0.118 0.000 0.616 301 A CB -1.172 17.924 19.000 0.160 0.000 0.823 301 A HN 0.515 nan 8.150 nan 0.000 0.442 302 A N -0.886 122.038 122.820 0.174 0.000 1.940 302 A HA -0.216 4.112 4.320 0.014 0.000 0.219 302 A C 2.296 179.918 177.584 0.063 0.000 1.176 302 A CA 1.796 53.788 52.037 -0.076 0.000 0.631 302 A CB -1.359 17.256 19.000 -0.641 0.000 0.814 302 A HN 0.610 nan 8.150 nan 0.000 0.446 303 C N -0.979 118.456 119.300 0.224 0.000 2.429 303 C HA -0.094 4.375 4.460 0.014 0.000 0.277 303 C C 2.842 177.838 174.990 0.011 0.000 1.262 303 C CA 1.123 60.271 59.018 0.216 0.000 1.733 303 C CB -1.315 26.510 27.740 0.140 0.000 2.010 303 C HN 0.599 nan 8.230 nan 0.000 0.483 304 R N 0.903 121.328 120.500 -0.124 0.000 2.115 304 R HA -0.067 4.282 4.340 0.014 0.000 0.230 304 R C 2.295 178.306 176.300 -0.481 0.000 1.111 304 R CA 1.422 57.317 56.100 -0.340 0.000 0.976 304 R CB -0.396 29.581 30.300 -0.539 0.000 0.870 304 R HN 0.560 nan 8.270 nan 0.000 0.445 305 A N 1.023 123.626 122.820 -0.361 0.000 1.968 305 A HA 0.023 4.352 4.320 0.014 0.000 0.217 305 A C 2.192 179.744 177.584 -0.053 0.000 1.169 305 A CA 1.407 53.347 52.037 -0.161 0.000 0.638 305 A CB -0.214 18.748 19.000 -0.063 0.000 0.812 305 A HN 0.350 nan 8.150 nan 0.000 0.446 306 A N -1.226 121.582 122.820 -0.019 0.000 2.132 306 A HA 0.245 4.574 4.320 0.014 0.000 0.213 306 A C 1.052 178.642 177.584 0.010 0.000 1.154 306 A CA 0.860 52.910 52.037 0.022 0.000 0.753 306 A CB -0.250 18.806 19.000 0.094 0.000 0.826 306 A HN 0.450 nan 8.150 nan 0.000 0.469 307 K N -1.035 119.359 120.400 -0.010 0.000 3.192 307 K HA -0.147 4.182 4.320 0.014 0.000 0.278 307 K C -0.752 175.849 176.600 0.001 0.000 1.164 307 K CA 0.493 56.776 56.287 -0.006 0.000 0.816 307 K CB -2.396 30.108 32.500 0.006 0.000 1.256 307 K HN 0.514 nan 8.250 nan 0.000 0.497 308 L N 1.875 123.103 121.223 0.009 0.000 2.453 308 L HA 0.024 4.372 4.340 0.014 0.000 0.272 308 L C 1.149 178.014 176.870 -0.009 0.000 1.182 308 L CA 0.119 54.962 54.840 0.006 0.000 0.858 308 L CB 0.263 42.336 42.059 0.023 0.000 1.120 308 L HN 0.057 nan 8.230 nan 0.000 0.474 309 Q N 1.360 121.149 119.800 -0.019 0.000 2.230 309 Q HA 0.141 4.490 4.340 0.014 0.000 0.248 309 Q C -0.634 175.339 176.000 -0.045 0.000 0.915 309 Q CA -0.631 55.155 55.803 -0.027 0.000 0.900 309 Q CB 0.993 29.715 28.738 -0.027 0.000 1.229 309 Q HN 0.455 nan 8.270 nan 0.000 0.439 310 D N 0.295 120.670 120.400 -0.041 0.000 3.060 310 D HA -0.176 4.473 4.640 0.014 0.000 0.209 310 D C -0.876 175.380 176.300 -0.073 0.000 1.232 310 D CA 0.583 54.552 54.000 -0.053 0.000 0.841 310 D CB -0.795 39.966 40.800 -0.065 0.000 0.863 310 D HN 0.380 nan 8.370 nan 0.000 0.389 311 C N 1.332 120.595 119.300 -0.062 0.000 2.401 311 C HA 0.652 5.121 4.460 0.014 0.000 0.365 311 C C 0.947 175.892 174.990 -0.073 0.000 1.250 311 C CA -0.444 58.523 59.018 -0.084 0.000 2.131 311 C CB 1.490 29.187 27.740 -0.072 0.000 2.445 311 C HN 0.461 nan 8.230 nan 0.000 0.550 312 T N 4.484 118.981 114.554 -0.096 0.000 2.930 312 T HA 0.393 4.752 4.350 0.014 0.000 0.313 312 T C -0.289 174.397 174.700 -0.022 0.000 1.019 312 T CA -0.142 61.936 62.100 -0.037 0.000 1.004 312 T CB 0.439 69.258 68.868 -0.082 0.000 0.987 312 T HN 0.529 nan 8.240 nan 0.000 0.456 313 M N 2.877 122.492 119.600 0.026 0.000 2.359 313 M HA 0.633 5.122 4.480 0.014 0.000 0.322 313 M C -0.874 175.526 176.300 0.166 0.000 1.166 313 M CA -1.031 54.283 55.300 0.025 0.000 1.067 313 M CB 1.318 33.889 32.600 -0.048 0.000 1.523 313 M HN 0.302 nan 8.290 nan 0.000 0.467 314 L N 2.169 123.461 121.223 0.115 0.000 2.446 314 L HA 0.549 4.897 4.340 0.014 0.000 0.268 314 L C -1.496 175.392 176.870 0.030 0.000 0.975 314 L CA -0.372 54.544 54.840 0.127 0.000 0.848 314 L CB 1.654 43.814 42.059 0.168 0.000 1.225 314 L HN 0.448 nan 8.230 nan 0.000 0.410 315 V N 4.334 124.259 119.914 0.019 0.000 2.459 315 V HA 0.560 4.689 4.120 0.014 0.000 0.295 315 V C -0.491 175.471 176.094 -0.219 0.000 1.029 315 V CA -0.586 61.703 62.300 -0.018 0.000 0.874 315 V CB 1.888 33.784 31.823 0.121 0.000 0.985 315 V HN 0.779 nan 8.190 nan 0.000 0.438 316 N N 3.571 122.096 118.700 -0.292 0.000 2.623 316 N HA 0.595 5.343 4.740 0.014 0.000 0.256 316 N C 0.619 176.014 175.510 -0.191 0.000 1.045 316 N CA 0.600 53.266 53.050 -0.641 0.000 0.863 316 N CB 1.654 39.708 38.487 -0.722 0.000 1.182 316 N HN 1.015 nan 8.380 nan 0.000 0.523 317 G N 2.390 111.216 108.800 0.043 0.000 2.620 317 G HA2 -0.397 3.572 3.960 0.014 0.000 0.315 317 G HA3 -0.397 3.572 3.960 0.014 0.000 0.315 317 G C 0.474 175.257 174.900 -0.195 0.000 1.179 317 G CA 0.781 45.915 45.100 0.057 0.000 0.971 317 G HN 0.629 nan 8.290 nan 0.000 0.544 318 D N 1.178 121.405 120.400 -0.288 0.000 2.363 318 D HA 0.134 4.783 4.640 0.014 0.000 0.214 318 D C 0.018 176.262 176.300 -0.093 0.000 1.093 318 D CA 0.445 54.133 54.000 -0.519 0.000 0.837 318 D CB 0.045 40.453 40.800 -0.653 0.000 0.948 318 D HN 0.389 nan 8.370 nan 0.000 0.507 319 D N 1.042 121.419 120.400 -0.038 0.000 2.313 319 D HA 0.290 4.939 4.640 0.014 0.000 0.239 319 D C -0.907 175.411 176.300 0.030 0.000 1.142 319 D CA -0.477 53.539 54.000 0.027 0.000 0.847 319 D CB 1.354 42.160 40.800 0.010 0.000 1.082 319 D HN 0.112 nan 8.370 nan 0.000 0.480 320 L N 4.293 125.578 121.223 0.103 0.000 2.354 320 L HA 0.670 5.018 4.340 0.014 0.000 0.269 320 L C -1.752 175.147 176.870 0.048 0.000 1.005 320 L CA -0.690 54.209 54.840 0.098 0.000 0.819 320 L CB 2.117 44.297 42.059 0.201 0.000 1.311 320 L HN 0.123 nan 8.230 nan 0.000 0.423 321 V N 5.027 124.914 119.914 -0.046 0.000 2.752 321 V HA 0.636 4.764 4.120 0.014 0.000 0.302 321 V C -1.583 174.337 176.094 -0.290 0.000 1.133 321 V CA -0.324 61.878 62.300 -0.164 0.000 0.919 321 V CB 2.281 34.051 31.823 -0.088 0.000 1.026 321 V HN 0.629 nan 8.190 nan 0.000 0.429 322 V N 7.866 127.397 119.914 -0.638 0.000 2.435 322 V HA 0.605 4.733 4.120 0.014 0.000 0.290 322 V C -0.103 175.679 176.094 -0.521 0.000 1.030 322 V CA -0.484 61.420 62.300 -0.660 0.000 0.881 322 V CB 1.765 32.949 31.823 -1.065 0.000 0.983 322 V HN 0.737 nan 8.190 nan 0.000 0.445 323 I N 4.933 125.321 120.570 -0.303 0.000 2.418 323 I HA 0.609 4.788 4.170 0.014 0.000 0.287 323 I C -0.182 175.788 176.117 -0.246 0.000 1.008 323 I CA -0.257 60.897 61.300 -0.243 0.000 1.104 323 I CB 1.558 39.455 38.000 -0.172 0.000 1.264 323 I HN 0.896 nan 8.210 nan 0.000 0.438 324 C N 2.282 121.431 119.300 -0.252 0.000 3.285 324 C HA 0.625 5.094 4.460 0.014 0.000 0.320 324 C C -0.173 174.692 174.990 -0.208 0.000 1.411 324 C CA -0.956 57.946 59.018 -0.192 0.000 1.429 324 C CB 1.434 29.108 27.740 -0.109 0.000 1.812 324 C HN 0.721 nan 8.230 nan 0.000 0.454 325 E N 1.568 121.681 120.200 -0.145 0.000 2.104 325 E HA 0.391 4.750 4.350 0.014 0.000 0.278 325 E C 0.370 176.925 176.600 -0.075 0.000 1.127 325 E CA 0.544 56.870 56.400 -0.124 0.000 0.897 325 E CB 0.519 30.164 29.700 -0.091 0.000 1.043 325 E HN 0.797 nan 8.360 nan 0.000 0.410 326 S N 3.096 118.760 115.700 -0.061 0.000 2.573 326 S HA 0.359 4.837 4.470 0.014 0.000 0.277 326 S C 0.701 175.307 174.600 0.009 0.000 1.346 326 S CA 0.291 58.501 58.200 0.016 0.000 1.034 326 S CB 0.904 64.172 63.200 0.114 0.000 0.879 326 S HN 0.611 nan 8.310 nan 0.000 0.528 327 A N 2.611 125.447 122.820 0.027 0.000 2.138 327 A HA 0.669 4.998 4.320 0.014 0.000 0.203 327 A C 0.850 178.441 177.584 0.011 0.000 1.286 327 A CA 0.492 52.535 52.037 0.010 0.000 0.929 327 A CB -0.003 19.001 19.000 0.007 0.000 0.975 327 A HN 1.779 nan 8.150 nan 0.000 0.480 328 G N -1.729 107.092 108.800 0.034 0.000 2.249 328 G HA2 0.322 4.291 3.960 0.014 0.000 0.252 328 G HA3 0.322 4.291 3.960 0.014 0.000 0.252 328 G C 0.217 175.142 174.900 0.041 0.000 1.697 328 G CA 0.063 45.170 45.100 0.012 0.000 0.916 328 G HN 0.236 nan 8.290 nan 0.000 0.725 329 T N 1.607 116.167 114.554 0.010 0.000 2.578 329 T HA -0.382 3.976 4.350 0.014 0.000 0.252 329 T C 2.553 177.292 174.700 0.065 0.000 1.192 329 T CA 3.055 65.191 62.100 0.060 0.000 1.143 329 T CB -0.401 68.452 68.868 -0.025 0.000 0.848 329 T HN 0.755 nan 8.240 nan 0.000 0.450 330 Q N 1.120 120.935 119.800 0.024 0.000 2.077 330 Q HA -0.150 4.199 4.340 0.014 0.000 0.206 330 Q C 2.291 178.302 176.000 0.018 0.000 0.989 330 Q CA 2.024 57.838 55.803 0.017 0.000 0.853 330 Q CB -0.385 28.356 28.738 0.005 0.000 0.907 330 Q HN 0.672 nan 8.270 nan 0.000 0.418 331 E N 0.615 120.826 120.200 0.020 0.000 2.028 331 E HA -0.165 4.194 4.350 0.014 0.000 0.191 331 E C 1.742 178.351 176.600 0.014 0.000 0.988 331 E CA 1.207 57.615 56.400 0.015 0.000 0.799 331 E CB -0.115 29.593 29.700 0.014 0.000 0.755 331 E HN 0.345 nan 8.360 nan 0.000 0.447 332 D N 1.016 121.437 120.400 0.036 0.000 2.106 332 D HA -0.241 4.407 4.640 0.014 0.000 0.191 332 D C 1.982 178.266 176.300 -0.027 0.000 0.997 332 D CA 1.603 55.614 54.000 0.017 0.000 0.834 332 D CB -0.637 40.212 40.800 0.082 0.000 0.956 332 D HN 0.208 nan 8.370 nan 0.000 0.448 333 A N 1.300 124.121 122.820 0.002 0.000 1.903 333 A HA -0.202 4.126 4.320 0.014 0.000 0.219 333 A C 2.371 179.934 177.584 -0.035 0.000 1.191 333 A CA 3.121 55.146 52.037 -0.021 0.000 0.638 333 A CB -0.961 18.044 19.000 0.007 0.000 0.823 333 A HN 0.296 nan 8.150 nan 0.000 0.451 334 A N -0.442 122.367 122.820 -0.018 0.000 1.858 334 A HA 0.159 4.488 4.320 0.014 0.000 0.216 334 A C 2.571 180.140 177.584 -0.024 0.000 1.190 334 A CA 2.362 54.389 52.037 -0.017 0.000 0.617 334 A CB -1.187 17.808 19.000 -0.007 0.000 0.827 334 A HN 1.207 nan 8.150 nan 0.000 0.443 335 A N -0.722 122.081 122.820 -0.029 0.000 1.908 335 A HA -0.073 4.256 4.320 0.014 0.000 0.218 335 A C 2.135 179.687 177.584 -0.054 0.000 1.181 335 A CA 1.807 53.827 52.037 -0.028 0.000 0.627 335 A CB -0.650 18.334 19.000 -0.026 0.000 0.818 335 A HN 0.620 nan 8.150 nan 0.000 0.445 336 L N -0.253 120.884 121.223 -0.144 0.000 2.083 336 L HA -0.114 4.234 4.340 0.014 0.000 0.209 336 L C 2.466 179.292 176.870 -0.073 0.000 1.083 336 L CA 1.763 56.444 54.840 -0.264 0.000 0.752 336 L CB -0.506 41.309 42.059 -0.407 0.000 0.899 336 L HN 0.330 nan 8.230 nan 0.000 0.433 337 R N -1.032 119.440 120.500 -0.046 0.000 2.092 337 R HA -0.092 4.256 4.340 0.014 0.000 0.231 337 R C 2.190 178.491 176.300 0.002 0.000 1.119 337 R CA 1.150 57.243 56.100 -0.012 0.000 0.970 337 R CB -0.481 29.808 30.300 -0.018 0.000 0.864 337 R HN 0.504 nan 8.270 nan 0.000 0.440 338 A N 0.727 123.549 122.820 0.002 0.000 1.873 338 A HA -0.194 4.135 4.320 0.014 0.000 0.215 338 A C 1.935 179.518 177.584 -0.002 0.000 1.186 338 A CA 1.063 53.098 52.037 -0.005 0.000 0.616 338 A CB -0.666 18.335 19.000 0.003 0.000 0.823 338 A HN 0.380 nan 8.150 nan 0.000 0.442 339 F N 1.619 121.495 119.950 -0.124 0.000 2.161 339 F HA -0.175 4.360 4.527 0.014 0.000 0.300 339 F C 2.289 177.995 175.800 -0.157 0.000 1.089 339 F CA 2.237 60.152 58.000 -0.143 0.000 1.282 339 F CB -0.397 38.511 39.000 -0.152 0.000 1.010 339 F HN 0.214 nan 8.300 nan 0.000 0.485 340 T N -0.303 114.276 114.554 0.041 0.000 2.951 340 T HA -0.115 4.244 4.350 0.014 0.000 0.268 340 T C 1.622 176.260 174.700 -0.103 0.000 1.073 340 T CA 1.424 63.544 62.100 0.034 0.000 1.134 340 T CB -0.233 68.745 68.868 0.183 0.000 0.884 340 T HN 0.400 nan 8.240 nan 0.000 0.479 341 E N 1.270 121.392 120.200 -0.129 0.000 2.072 341 E HA 0.042 4.400 4.350 0.014 0.000 0.190 341 E C 2.558 178.986 176.600 -0.285 0.000 0.982 341 E CA 0.871 57.179 56.400 -0.154 0.000 0.803 341 E CB -0.174 29.460 29.700 -0.111 0.000 0.755 341 E HN 0.470 nan 8.360 nan 0.000 0.453 342 A N 1.402 123.977 122.820 -0.409 0.000 1.855 342 A HA -0.166 4.162 4.320 0.014 0.000 0.215 342 A C 2.176 179.157 177.584 -1.006 0.000 1.191 342 A CA 1.165 52.766 52.037 -0.728 0.000 0.613 342 A CB -0.339 18.273 19.000 -0.647 0.000 0.829 342 A HN 0.102 nan 8.150 nan 0.000 0.442 343 M N -0.093 119.050 119.600 -0.763 0.000 2.144 343 M HA -0.136 4.353 4.480 0.014 0.000 0.260 343 M C 2.144 178.291 176.300 -0.255 0.000 1.067 343 M CA 2.062 57.057 55.300 -0.509 0.000 1.095 343 M CB -1.893 30.343 32.600 -0.608 0.000 1.365 343 M HN 0.457 nan 8.290 nan 0.000 0.406 344 T N -0.241 114.181 114.554 -0.221 0.000 2.821 344 T HA -0.085 4.273 4.350 0.014 0.000 0.267 344 T C 1.977 176.598 174.700 -0.131 0.000 1.046 344 T CA 0.962 62.994 62.100 -0.115 0.000 1.139 344 T CB -0.134 68.682 68.868 -0.087 0.000 0.871 344 T HN 0.373 nan 8.240 nan 0.000 0.454 345 R N -0.006 120.351 120.500 -0.239 0.000 2.115 345 R HA -0.034 4.315 4.340 0.014 0.000 0.230 345 R C 1.514 177.802 176.300 -0.020 0.000 1.111 345 R CA 0.978 56.977 56.100 -0.168 0.000 0.976 345 R CB -0.186 29.970 30.300 -0.240 0.000 0.870 345 R HN 0.427 nan 8.270 nan 0.000 0.445 346 Y N -0.021 120.214 120.300 -0.109 0.000 2.502 346 Y HA 0.089 4.648 4.550 0.014 0.000 0.295 346 Y C 0.901 176.739 175.900 -0.103 0.000 1.193 346 Y CA -0.333 57.689 58.100 -0.130 0.000 1.295 346 Y CB -0.291 38.117 38.460 -0.087 0.000 1.059 346 Y HN -0.040 nan 8.280 nan 0.000 0.514 347 S N -0.326 115.409 115.700 0.058 0.000 3.990 347 S HA -0.069 4.409 4.470 0.014 0.000 0.346 347 S C -0.110 174.490 174.600 0.001 0.000 1.030 347 S CA 0.460 58.676 58.200 0.028 0.000 1.011 347 S CB -1.468 61.743 63.200 0.017 0.000 0.863 347 S HN 0.758 nan 8.310 nan 0.000 0.485 348 A N 1.651 124.478 122.820 0.011 0.000 3.474 348 A HA 0.576 4.905 4.320 0.014 0.000 0.251 348 A C -2.297 175.355 177.584 0.113 0.000 1.062 348 A CA -0.620 51.432 52.037 0.026 0.000 0.945 348 A CB 0.873 19.904 19.000 0.051 0.000 1.296 348 A HN 0.439 nan 8.150 nan 0.000 0.592 349 P HA 0.256 nan 4.420 nan 0.000 0.270 349 P C -2.887 174.440 177.300 0.045 0.000 1.223 349 P CA -0.885 62.235 63.100 0.034 0.000 0.785 349 P CB 0.411 32.069 31.700 -0.070 0.000 0.923 350 P HA 0.094 nan 4.420 nan 0.000 0.284 350 P C 0.804 178.024 177.300 -0.134 0.000 1.253 350 P CA 0.013 62.994 63.100 -0.198 0.000 0.800 350 P CB 1.002 32.561 31.700 -0.234 0.000 0.961 351 G N 2.915 111.630 108.800 -0.142 0.000 2.496 351 G HA2 -0.033 3.935 3.960 0.014 0.000 0.214 351 G HA3 -0.033 3.935 3.960 0.014 0.000 0.214 351 G C -0.035 174.818 174.900 -0.078 0.000 1.234 351 G CA 0.388 45.443 45.100 -0.076 0.000 0.807 351 G HN 0.501 nan 8.290 nan 0.000 0.543 352 D N 0.993 121.339 120.400 -0.090 0.000 2.256 352 D HA 0.411 5.060 4.640 0.014 0.000 0.246 352 D C -2.640 173.613 176.300 -0.079 0.000 1.042 352 D CA -1.339 52.621 54.000 -0.066 0.000 0.841 352 D CB 1.642 42.415 40.800 -0.044 0.000 1.223 352 D HN -0.038 nan 8.370 nan 0.000 0.470 353 P HA 0.094 nan 4.420 nan 0.000 0.265 353 P C -2.303 174.985 177.300 -0.020 0.000 1.193 353 P CA -0.662 62.419 63.100 -0.032 0.000 0.765 353 P CB -0.145 31.545 31.700 -0.018 0.000 0.823 354 P HA 0.085 nan 4.420 nan 0.000 0.275 354 P C -0.918 176.376 177.300 -0.009 0.000 1.228 354 P CA -0.017 63.110 63.100 0.044 0.000 0.786 354 P CB 0.730 32.514 31.700 0.140 0.000 0.927 355 Q N 2.852 122.666 119.800 0.024 0.000 2.325 355 Q HA 0.384 4.733 4.340 0.014 0.000 0.270 355 Q C -2.248 173.757 176.000 0.010 0.000 1.020 355 Q CA -2.217 53.587 55.803 0.002 0.000 0.785 355 Q CB 1.671 30.419 28.738 0.018 0.000 1.259 355 Q HN 0.411 nan 8.270 nan 0.000 0.452 356 P HA 0.077 nan 4.420 nan 0.000 0.269 356 P C -0.366 176.822 177.300 -0.188 0.000 1.209 356 P CA 0.052 63.085 63.100 -0.111 0.000 0.776 356 P CB 1.206 32.804 31.700 -0.170 0.000 0.876 357 E N 1.443 121.483 120.200 -0.267 0.000 2.312 357 E HA 0.279 4.637 4.350 0.014 0.000 0.267 357 E C -0.534 175.866 176.600 -0.332 0.000 0.894 357 E CA -0.483 55.797 56.400 -0.200 0.000 0.773 357 E CB 1.375 31.073 29.700 -0.003 0.000 1.241 357 E HN 0.430 nan 8.360 nan 0.000 0.432 358 Y N -0.717 119.750 120.300 0.278 0.000 2.563 358 Y HA 0.190 4.749 4.550 0.014 0.000 0.250 358 Y C 0.204 176.339 175.900 0.391 0.000 1.126 358 Y CA -0.442 57.900 58.100 0.404 0.000 1.231 358 Y CB 1.117 39.704 38.460 0.211 0.000 1.288 358 Y HN 0.265 nan 8.280 nan 0.000 0.537 359 D N 0.203 120.700 120.400 0.162 0.000 2.362 359 D HA 0.163 4.811 4.640 0.014 0.000 0.247 359 D C 0.469 176.439 176.300 -0.549 0.000 1.050 359 D CA -0.296 53.611 54.000 -0.154 0.000 0.839 359 D CB 2.387 43.155 40.800 -0.053 0.000 1.283 359 D HN 0.117 nan 8.370 nan 0.000 0.477 360 L N 3.874 124.517 121.223 -0.967 0.000 2.095 360 L HA 0.046 4.395 4.340 0.014 0.000 0.204 360 L C 1.868 178.480 176.870 -0.429 0.000 1.080 360 L CA 1.605 55.862 54.840 -0.971 0.000 0.759 360 L CB -0.306 41.099 42.059 -1.090 0.000 0.914 360 L HN 0.520 nan 8.230 nan 0.000 0.439 361 E N -0.373 119.645 120.200 -0.303 0.000 2.209 361 E HA -0.196 4.162 4.350 0.014 0.000 0.196 361 E C 1.538 178.062 176.600 -0.126 0.000 0.993 361 E CA 0.845 57.144 56.400 -0.169 0.000 0.819 361 E CB -0.234 29.398 29.700 -0.113 0.000 0.745 361 E HN 0.466 nan 8.360 nan 0.000 0.477 362 L N 1.611 122.758 121.223 -0.127 0.000 2.779 362 L HA 0.200 4.548 4.340 0.014 0.000 0.239 362 L C 0.048 176.886 176.870 -0.054 0.000 1.245 362 L CA -0.007 54.792 54.840 -0.069 0.000 1.064 362 L CB -0.032 42.004 42.059 -0.038 0.000 1.350 362 L HN 0.011 nan 8.230 nan 0.000 0.455 363 I N -0.962 119.566 120.570 -0.070 0.000 2.533 363 I HA 0.243 4.421 4.170 0.014 0.000 0.290 363 I C -0.364 175.735 176.117 -0.029 0.000 1.056 363 I CA -0.270 61.007 61.300 -0.038 0.000 1.057 363 I CB 2.317 40.289 38.000 -0.047 0.000 1.240 363 I HN -0.149 nan 8.210 nan 0.000 0.423 364 T N 3.646 118.198 114.554 -0.004 0.000 2.821 364 T HA 0.301 4.660 4.350 0.014 0.000 0.307 364 T C -0.321 174.393 174.700 0.024 0.000 1.034 364 T CA -0.419 61.685 62.100 0.007 0.000 0.953 364 T CB 1.064 69.937 68.868 0.008 0.000 0.968 364 T HN 0.521 nan 8.240 nan 0.000 0.462 365 S N 1.337 117.053 115.700 0.027 0.000 2.482 365 S HA 0.389 4.867 4.470 0.014 0.000 0.303 365 S C 0.632 175.270 174.600 0.064 0.000 1.091 365 S CA -0.478 57.743 58.200 0.036 0.000 1.057 365 S CB 0.243 63.450 63.200 0.012 0.000 1.031 365 S HN 0.937 nan 8.310 nan 0.000 0.485 366 C N 3.345 122.689 119.300 0.073 0.000 4.235 366 C HA -0.155 4.313 4.460 0.014 0.000 0.301 366 C C 1.025 176.106 174.990 0.152 0.000 1.409 366 C CA 0.744 59.830 59.018 0.113 0.000 2.024 366 C CB -3.248 24.563 27.740 0.120 0.000 1.286 366 C HN 1.315 nan 8.230 nan 0.000 0.746 367 S N -1.544 114.226 115.700 0.118 0.000 3.635 367 S HA -0.173 4.306 4.470 0.014 0.000 0.328 367 S C 0.079 174.761 174.600 0.137 0.000 1.135 367 S CA 1.127 59.395 58.200 0.114 0.000 0.942 367 S CB -0.884 62.402 63.200 0.143 0.000 0.930 367 S HN 1.042 nan 8.310 nan 0.000 0.512 368 S N 1.739 117.514 115.700 0.126 0.000 2.540 368 S HA 0.648 5.126 4.470 0.014 0.000 0.275 368 S C -0.411 174.225 174.600 0.060 0.000 1.123 368 S CA -1.008 57.276 58.200 0.141 0.000 0.907 368 S CB 1.556 64.894 63.200 0.230 0.000 1.081 368 S HN 0.576 nan 8.310 nan 0.000 0.476 369 N N 0.373 119.090 118.700 0.028 0.000 2.453 369 N HA 0.630 5.378 4.740 0.014 0.000 0.290 369 N C -1.228 174.242 175.510 -0.066 0.000 1.250 369 N CA -0.581 52.452 53.050 -0.028 0.000 0.815 369 N CB 1.078 39.540 38.487 -0.042 0.000 1.381 369 N HN 0.317 nan 8.380 nan 0.000 0.510 370 V N 0.063 119.916 119.914 -0.103 0.000 2.617 370 V HA 0.551 4.680 4.120 0.014 0.000 0.298 370 V C 0.234 176.235 176.094 -0.155 0.000 1.048 370 V CA -0.340 61.882 62.300 -0.130 0.000 0.964 370 V CB 1.168 32.918 31.823 -0.123 0.000 1.004 370 V HN 0.886 nan 8.190 nan 0.000 0.466 371 S N 2.193 117.747 115.700 -0.244 0.000 2.607 371 S HA 0.821 5.300 4.470 0.014 0.000 0.273 371 S C -1.041 173.508 174.600 -0.085 0.000 1.148 371 S CA -0.460 57.608 58.200 -0.220 0.000 0.833 371 S CB 2.012 65.005 63.200 -0.346 0.000 1.130 371 S HN 0.436 nan 8.310 nan 0.000 0.470 372 V N 1.136 121.059 119.914 0.015 0.000 3.177 372 V HA 1.067 5.195 4.120 0.014 0.000 0.319 372 V C 0.500 176.555 176.094 -0.065 0.000 1.125 372 V CA -0.038 62.188 62.300 -0.123 0.000 1.029 372 V CB 1.225 32.815 31.823 -0.388 0.000 1.119 372 V HN 1.270 nan 8.190 nan 0.000 0.452 373 A N -0.051 122.485 122.820 -0.473 0.000 2.483 373 A HA 0.787 5.115 4.320 0.014 0.000 0.306 373 A C -1.611 175.433 177.584 -0.899 0.000 1.137 373 A CA -0.513 51.099 52.037 -0.709 0.000 0.626 373 A CB 1.473 19.840 19.000 -1.054 0.000 1.352 373 A HN 0.840 nan 8.150 nan 0.000 0.508 374 H N 0.633 119.321 119.070 -0.637 0.000 2.806 374 H HA 0.403 4.967 4.556 0.014 0.000 0.367 374 H C -1.234 173.885 175.328 -0.348 0.000 1.136 374 H CA -0.173 55.567 56.048 -0.513 0.000 1.178 374 H CB 1.942 31.329 29.762 -0.625 0.000 1.718 374 H HN 0.940 nan 8.280 nan 0.000 0.540 375 D N 0.774 121.186 120.400 0.019 0.000 2.466 375 D HA 0.263 4.911 4.640 0.014 0.000 0.262 375 D C 1.147 177.576 176.300 0.215 0.000 1.177 375 D CA -0.314 53.741 54.000 0.091 0.000 1.035 375 D CB 0.945 41.759 40.800 0.023 0.000 1.105 375 D HN 0.456 nan 8.370 nan 0.000 0.551 376 A N 0.888 123.783 122.820 0.124 0.000 1.870 376 A HA -0.266 4.062 4.320 0.014 0.000 0.219 376 A C 2.294 179.917 177.584 0.066 0.000 1.224 376 A CA 3.273 55.347 52.037 0.061 0.000 0.650 376 A CB -1.429 17.588 19.000 0.028 0.000 0.836 376 A HN 0.648 nan 8.150 nan 0.000 0.454 377 S N -1.518 114.217 115.700 0.057 0.000 2.393 377 S HA -0.009 4.470 4.470 0.014 0.000 0.234 377 S C 1.682 176.317 174.600 0.058 0.000 1.064 377 S CA 2.310 60.537 58.200 0.045 0.000 1.088 377 S CB -0.744 62.482 63.200 0.042 0.000 0.939 377 S HN 2.084 nan 8.310 nan 0.000 0.448 378 G N 0.232 109.098 108.800 0.109 0.000 2.154 378 G HA2 -0.179 3.789 3.960 0.014 0.000 0.186 378 G HA3 -0.179 3.789 3.960 0.014 0.000 0.186 378 G C -0.124 174.883 174.900 0.178 0.000 1.000 378 G CA 0.086 45.246 45.100 0.100 0.000 0.664 378 G HN 0.536 nan 8.290 nan 0.000 0.513 379 K N 1.181 121.681 120.400 0.166 0.000 2.144 379 K HA 0.643 4.972 4.320 0.014 0.000 0.270 379 K C 0.894 177.527 176.600 0.054 0.000 1.005 379 K CA -0.787 55.577 56.287 0.129 0.000 0.932 379 K CB 0.307 32.836 32.500 0.049 0.000 1.021 379 K HN 0.295 nan 8.250 nan 0.000 0.462 380 R N 1.764 122.209 120.500 -0.092 0.000 2.484 380 R HA 0.158 4.507 4.340 0.014 0.000 0.293 380 R C -0.702 175.359 176.300 -0.400 0.000 1.023 380 R CA -0.197 55.619 56.100 -0.473 0.000 1.037 380 R CB 0.271 30.328 30.300 -0.405 0.000 0.951 380 R HN 0.203 nan 8.270 nan 0.000 0.418 381 V N 5.383 125.000 119.914 -0.496 0.000 2.376 381 V HA 0.199 4.328 4.120 0.014 0.000 0.287 381 V C -0.698 175.240 176.094 -0.260 0.000 1.015 381 V CA -0.876 61.252 62.300 -0.288 0.000 0.834 381 V CB 0.642 32.321 31.823 -0.239 0.000 1.001 381 V HN 0.582 nan 8.190 nan 0.000 0.428 382 Y N 5.445 125.731 120.300 -0.023 0.000 2.336 382 Y HA 0.551 5.109 4.550 0.013 0.000 0.331 382 Y C 0.158 176.163 175.900 0.175 0.000 1.211 382 Y CA 0.093 58.228 58.100 0.059 0.000 1.346 382 Y CB 0.806 39.248 38.460 -0.030 0.000 1.271 382 Y HN 0.728 nan 8.280 nan 0.000 0.538 383 Y N -0.158 120.178 120.300 0.060 0.000 2.638 383 Y HA 0.637 5.195 4.550 0.013 0.000 0.335 383 Y C -2.246 173.696 175.900 0.070 0.000 1.155 383 Y CA -2.346 55.772 58.100 0.031 0.000 1.046 383 Y CB 0.459 38.901 38.460 -0.030 0.000 1.303 383 Y HN 0.457 nan 8.280 nan 0.000 0.460 384 L N 2.149 123.392 121.223 0.033 0.000 2.289 384 L HA 0.787 5.135 4.340 0.014 0.000 0.285 384 L C 0.113 177.079 176.870 0.160 0.000 1.049 384 L CA 0.368 55.217 54.840 0.014 0.000 0.804 384 L CB 1.480 43.581 42.059 0.070 0.000 1.195 384 L HN 1.080 nan 8.230 nan 0.000 0.428 385 T N 4.143 118.776 114.554 0.132 0.000 2.654 385 T HA 0.873 5.231 4.350 0.014 0.000 0.289 385 T C -1.344 173.480 174.700 0.206 0.000 1.062 385 T CA -0.530 61.740 62.100 0.284 0.000 1.041 385 T CB 1.149 70.104 68.868 0.146 0.000 1.417 385 T HN 0.826 nan 8.240 nan 0.000 0.510 386 R N 0.257 120.839 120.500 0.137 0.000 2.774 386 R HA 0.404 4.753 4.340 0.014 0.000 0.279 386 R C -1.797 174.318 176.300 -0.309 0.000 1.022 386 R CA -0.972 55.079 56.100 -0.082 0.000 0.855 386 R CB 0.064 30.286 30.300 -0.128 0.000 1.279 386 R HN 0.488 nan 8.270 nan 0.000 0.485 387 D N 2.563 122.792 120.400 -0.285 0.000 2.368 387 D HA 0.052 4.701 4.640 0.014 0.000 0.268 387 D C -1.182 174.769 176.300 -0.582 0.000 1.298 387 D CA -1.501 52.288 54.000 -0.353 0.000 0.938 387 D CB 1.120 41.798 40.800 -0.203 0.000 1.101 387 D HN 0.335 nan 8.370 nan 0.000 0.509 388 P HA -0.106 nan 4.420 nan 0.000 0.236 388 P C 1.092 178.072 177.300 -0.534 0.000 1.172 388 P CA 0.424 62.816 63.100 -1.180 0.000 0.759 388 P CB 0.281 31.078 31.700 -1.504 0.000 0.843 389 T N 0.407 114.761 114.554 -0.333 0.000 2.529 389 T HA -0.160 4.198 4.350 0.014 0.000 0.261 389 T C 1.840 176.481 174.700 -0.098 0.000 1.110 389 T CA 2.627 64.632 62.100 -0.159 0.000 1.192 389 T CB -1.396 67.417 68.868 -0.092 0.000 0.864 389 T HN 0.196 nan 8.240 nan 0.000 0.407 390 T N 2.732 117.250 114.554 -0.059 0.000 2.653 390 T HA -0.114 4.245 4.350 0.014 0.000 0.268 390 T C -0.546 174.134 174.700 -0.033 0.000 1.035 390 T CA 1.747 63.852 62.100 0.008 0.000 1.154 390 T CB -1.445 67.486 68.868 0.105 0.000 0.862 390 T HN 0.352 nan 8.240 nan 0.000 0.441 391 P HA -0.062 nan 4.420 nan 0.000 0.213 391 P C 1.691 179.033 177.300 0.070 0.000 1.170 391 P CA 1.039 64.140 63.100 0.002 0.000 0.902 391 P CB -0.254 31.389 31.700 -0.094 0.000 0.789 392 L N -1.245 119.987 121.223 0.015 0.000 2.017 392 L HA -0.200 4.149 4.340 0.014 0.000 0.208 392 L C 2.521 179.443 176.870 0.087 0.000 1.073 392 L CA 1.794 56.677 54.840 0.071 0.000 0.745 392 L CB -1.477 40.585 42.059 0.005 0.000 0.894 392 L HN -0.037 nan 8.230 nan 0.000 0.432 393 A N 0.282 123.130 122.820 0.047 0.000 1.917 393 A HA -0.248 4.081 4.320 0.014 0.000 0.219 393 A C 2.410 180.056 177.584 0.102 0.000 1.182 393 A CA 1.865 53.941 52.037 0.066 0.000 0.633 393 A CB -0.521 18.493 19.000 0.023 0.000 0.819 393 A HN 0.354 nan 8.150 nan 0.000 0.448 394 R N -0.860 119.675 120.500 0.059 0.000 2.062 394 R HA 0.006 4.355 4.340 0.014 0.000 0.229 394 R C 2.579 179.031 176.300 0.253 0.000 1.128 394 R CA 1.079 57.227 56.100 0.082 0.000 0.960 394 R CB -0.526 29.766 30.300 -0.013 0.000 0.855 394 R HN 0.502 nan 8.270 nan 0.000 0.432 395 A N 1.502 124.497 122.820 0.291 0.000 1.927 395 A HA -0.263 4.065 4.320 0.014 0.000 0.220 395 A C 2.372 180.212 177.584 0.426 0.000 1.185 395 A CA 2.125 54.447 52.037 0.475 0.000 0.639 395 A CB -0.833 18.485 19.000 0.531 0.000 0.820 395 A HN 0.448 nan 8.150 nan 0.000 0.451 396 A N -1.576 121.391 122.820 0.246 0.000 1.858 396 A HA -0.197 4.131 4.320 0.014 0.000 0.216 396 A C 2.109 179.810 177.584 0.195 0.000 1.190 396 A CA 1.427 53.549 52.037 0.143 0.000 0.617 396 A CB -1.042 18.018 19.000 0.101 0.000 0.827 396 A HN 0.857 nan 8.150 nan 0.000 0.443 397 W N 1.313 122.645 121.300 0.053 0.000 2.331 397 W HA -0.200 4.469 4.660 0.014 0.000 0.291 397 W C 1.455 178.004 176.519 0.049 0.000 1.214 397 W CA 2.082 59.444 57.345 0.029 0.000 1.228 397 W CB -0.133 29.319 29.460 -0.014 0.000 1.135 397 W HN 0.605 nan 8.180 nan 0.000 0.537 398 E N -1.262 119.137 120.200 0.330 0.000 2.371 398 E HA -0.091 4.267 4.350 0.014 0.000 0.194 398 E C 2.018 178.737 176.600 0.199 0.000 1.012 398 E CA 1.325 57.890 56.400 0.275 0.000 0.860 398 E CB -0.207 29.728 29.700 0.392 0.000 0.811 398 E HN 0.047 nan 8.360 nan 0.000 0.502 399 T N 0.772 115.427 114.554 0.168 0.000 2.809 399 T HA -0.034 4.325 4.350 0.014 0.000 0.260 399 T C 2.008 176.712 174.700 0.007 0.000 1.039 399 T CA 1.091 63.243 62.100 0.087 0.000 1.141 399 T CB -0.095 68.782 68.868 0.015 0.000 0.869 399 T HN 0.214 nan 8.240 nan 0.000 0.437 400 A N 0.670 123.456 122.820 -0.057 0.000 2.119 400 A HA 0.197 4.526 4.320 0.014 0.000 0.217 400 A C 1.663 179.153 177.584 -0.158 0.000 1.153 400 A CA 0.952 52.915 52.037 -0.123 0.000 0.692 400 A CB -0.131 18.756 19.000 -0.189 0.000 0.799 400 A HN 0.291 nan 8.150 nan 0.000 0.458 401 R N -1.485 118.916 120.500 -0.165 0.000 3.412 401 R HA 0.367 4.715 4.340 0.014 0.000 0.216 401 R C 0.949 177.264 176.300 0.025 0.000 1.677 401 R CA -0.091 55.935 56.100 -0.122 0.000 0.931 401 R CB 0.213 30.336 30.300 -0.295 0.000 2.019 401 R HN 0.519 nan 8.270 nan 0.000 0.537 402 H N -1.239 117.837 119.070 0.011 0.000 2.523 402 H HA 0.157 4.721 4.556 0.014 0.000 0.233 402 H C -0.157 175.214 175.328 0.072 0.000 1.568 402 H CA 0.503 56.575 56.048 0.040 0.000 1.555 402 H CB -0.656 29.124 29.762 0.030 0.000 1.644 402 H HN 0.529 nan 8.280 nan 0.000 0.799 403 T N -0.802 113.907 114.554 0.258 0.000 3.240 403 T HA 0.396 4.755 4.350 0.014 0.000 0.248 403 T C -2.283 172.471 174.700 0.089 0.000 0.929 403 T CA -1.094 61.095 62.100 0.147 0.000 0.939 403 T CB -0.592 68.351 68.868 0.124 0.000 1.114 403 T HN 0.278 nan 8.240 nan 0.000 0.558 404 P HA 0.573 nan 4.420 nan 0.000 0.310 404 P C 0.203 177.560 177.300 0.096 0.000 1.309 404 P CA -0.906 62.217 63.100 0.037 0.000 0.769 404 P CB 0.895 32.604 31.700 0.015 0.000 1.327 405 I N -1.140 119.457 120.570 0.044 0.000 4.263 405 I HA 0.070 4.249 4.170 0.014 0.000 0.335 405 I C 0.203 176.148 176.117 -0.287 0.000 1.389 405 I CA -0.134 61.199 61.300 0.056 0.000 1.156 405 I CB -0.942 37.098 38.000 0.067 0.000 1.510 405 I HN 0.380 nan 8.210 nan 0.000 0.566 406 N N 2.116 120.728 118.700 -0.147 0.000 2.231 406 N HA -0.079 4.669 4.740 0.014 0.000 0.235 406 N C 1.336 176.735 175.510 -0.185 0.000 1.322 406 N CA 1.002 53.950 53.050 -0.171 0.000 0.855 406 N CB -0.234 38.212 38.487 -0.068 0.000 1.029 406 N HN 0.259 nan 8.380 nan 0.000 0.447 407 S N -1.901 113.747 115.700 -0.087 0.000 4.159 407 S HA -0.380 4.099 4.470 0.014 0.000 0.538 407 S C 1.566 176.175 174.600 0.015 0.000 1.709 407 S CA 2.688 60.895 58.200 0.011 0.000 4.084 407 S CB -2.327 60.919 63.200 0.077 0.000 1.097 407 S HN 0.963 nan 8.310 nan 0.000 0.454 408 W N 3.367 124.655 121.300 -0.020 0.000 2.289 408 W HA -0.227 4.442 4.660 0.016 0.000 0.331 408 W C 2.197 178.656 176.519 -0.100 0.000 1.283 408 W CA 1.759 59.048 57.345 -0.093 0.000 1.252 408 W CB -1.563 27.616 29.460 -0.469 0.000 1.153 408 W HN 0.635 nan 8.180 nan 0.000 0.467 409 L N 3.014 123.394 121.223 -1.405 0.000 1.971 409 L HA -0.035 4.313 4.340 0.014 0.000 0.215 409 L C 2.835 179.447 176.870 -0.430 0.000 1.072 409 L CA 3.347 57.398 54.840 -1.315 0.000 0.758 409 L CB -1.614 39.531 42.059 -1.523 0.000 0.889 409 L HN 0.181 nan 8.230 nan 0.000 0.433 410 G N -0.684 107.932 108.800 -0.307 0.000 2.491 410 G HA2 -0.371 3.597 3.960 0.014 0.000 0.218 410 G HA3 -0.371 3.597 3.960 0.014 0.000 0.218 410 G C 1.528 176.449 174.900 0.035 0.000 1.180 410 G CA 0.941 45.990 45.100 -0.085 0.000 0.774 410 G HN 0.498 nan 8.290 nan 0.000 0.562 411 N N 0.636 119.407 118.700 0.118 0.000 2.061 411 N HA -0.108 4.641 4.740 0.014 0.000 0.193 411 N C 2.272 177.946 175.510 0.272 0.000 1.030 411 N CA 1.185 54.433 53.050 0.330 0.000 0.856 411 N CB -0.284 38.439 38.487 0.394 0.000 1.023 411 N HN 0.387 nan 8.380 nan 0.000 0.424 412 I N 1.159 121.830 120.570 0.169 0.000 2.113 412 I HA -0.263 3.915 4.170 0.014 0.000 0.238 412 I C 2.167 178.321 176.117 0.061 0.000 1.070 412 I CA 0.972 62.345 61.300 0.121 0.000 1.332 412 I CB -0.342 37.777 38.000 0.198 0.000 1.044 412 I HN 0.053 nan 8.210 nan 0.000 0.402 413 I N 0.191 120.795 120.570 0.057 0.000 2.145 413 I HA -0.357 3.822 4.170 0.014 0.000 0.244 413 I C 2.554 178.768 176.117 0.162 0.000 1.075 413 I CA 1.480 62.824 61.300 0.073 0.000 1.332 413 I CB -0.366 37.653 38.000 0.032 0.000 1.033 413 I HN 0.300 nan 8.210 nan 0.000 0.410 414 M N -0.959 118.684 119.600 0.071 0.000 2.349 414 M HA -0.104 4.384 4.480 0.014 0.000 0.266 414 M C 1.287 177.452 176.300 -0.226 0.000 1.076 414 M CA 1.681 56.952 55.300 -0.050 0.000 1.126 414 M CB -0.742 31.727 32.600 -0.220 0.000 1.392 414 M HN 0.226 nan 8.290 nan 0.000 0.440 415 Y N -0.686 119.576 120.300 -0.063 0.000 2.660 415 Y HA 0.466 5.026 4.550 0.017 0.000 0.254 415 Y C 1.900 177.486 175.900 -0.524 0.000 1.176 415 Y CA -0.160 57.771 58.100 -0.281 0.000 1.195 415 Y CB -0.738 37.503 38.460 -0.365 0.000 1.190 415 Y HN 0.177 nan 8.280 nan 0.000 0.535 416 A N 1.109 123.648 122.820 -0.469 0.000 2.001 416 A HA -0.247 4.082 4.320 0.014 0.000 0.224 416 A C -0.429 176.874 177.584 -0.469 0.000 1.203 416 A CA 2.219 53.984 52.037 -0.453 0.000 0.667 416 A CB -1.491 17.237 19.000 -0.453 0.000 0.823 416 A HN 0.304 nan 8.150 nan 0.000 0.473 417 P HA 0.012 nan 4.420 nan 0.000 0.225 417 P C 0.787 177.970 177.300 -0.195 0.000 1.156 417 P CA 1.302 64.198 63.100 -0.340 0.000 0.787 417 P CB -0.314 31.243 31.700 -0.238 0.000 0.802 418 T N -2.363 112.059 114.554 -0.219 0.000 2.926 418 T HA 0.072 4.431 4.350 0.014 0.000 0.307 418 T C 1.167 175.533 174.700 -0.556 0.000 1.059 418 T CA -0.566 61.359 62.100 -0.291 0.000 1.122 418 T CB 0.421 68.732 68.868 -0.928 0.000 0.972 418 T HN -0.192 nan 8.240 nan 0.000 0.545 419 L N 3.534 124.410 121.223 -0.579 0.000 1.951 419 L HA -0.079 4.269 4.340 0.014 0.000 0.222 419 L C 2.574 179.144 176.870 -0.500 0.000 1.078 419 L CA 2.343 56.709 54.840 -0.790 0.000 0.778 419 L CB -0.984 40.581 42.059 -0.823 0.000 0.893 419 L HN 0.964 nan 8.230 nan 0.000 0.436 420 W N -0.331 120.796 121.300 -0.289 0.000 2.302 420 W HA -0.256 4.414 4.660 0.016 0.000 0.320 420 W C 2.220 178.636 176.519 -0.171 0.000 1.241 420 W CA 1.340 58.549 57.345 -0.227 0.000 1.264 420 W CB -1.986 27.373 29.460 -0.167 0.000 1.154 420 W HN 0.400 nan 8.180 nan 0.000 0.483 421 A N 1.648 124.140 122.820 -0.547 0.000 1.948 421 A HA -0.222 4.106 4.320 0.014 0.000 0.220 421 A C 2.266 179.759 177.584 -0.150 0.000 1.177 421 A CA 2.478 54.311 52.037 -0.339 0.000 0.636 421 A CB -0.803 17.834 19.000 -0.605 0.000 0.815 421 A HN 0.414 nan 8.150 nan 0.000 0.449 422 R N -1.230 119.112 120.500 -0.263 0.000 2.052 422 R HA 0.092 4.440 4.340 0.014 0.000 0.224 422 R C 2.395 178.675 176.300 -0.032 0.000 1.165 422 R CA 1.496 57.501 56.100 -0.157 0.000 0.939 422 R CB -0.465 29.601 30.300 -0.390 0.000 0.834 422 R HN 0.480 nan 8.270 nan 0.000 0.435 423 M N 0.405 119.777 119.600 -0.380 0.000 2.117 423 M HA -0.127 4.362 4.480 0.014 0.000 0.262 423 M C 2.172 178.430 176.300 -0.070 0.000 1.065 423 M CA 1.734 56.894 55.300 -0.233 0.000 1.114 423 M CB -0.230 32.084 32.600 -0.477 0.000 1.361 423 M HN 0.148 nan 8.290 nan 0.000 0.408 424 I N -0.492 119.880 120.570 -0.330 0.000 2.641 424 I HA -0.173 4.006 4.170 0.014 0.000 0.232 424 I C 2.245 178.125 176.117 -0.395 0.000 1.060 424 I CA 0.506 61.326 61.300 -0.800 0.000 1.417 424 I CB -0.638 36.949 38.000 -0.688 0.000 1.227 424 I HN 0.168 nan 8.210 nan 0.000 0.434 425 L N 0.453 121.648 121.223 -0.047 0.000 1.997 425 L HA -0.305 4.044 4.340 0.014 0.000 0.216 425 L C 2.794 179.927 176.870 0.437 0.000 1.074 425 L CA 1.900 56.904 54.840 0.273 0.000 0.763 425 L CB -0.555 41.727 42.059 0.371 0.000 0.890 425 L HN 0.352 nan 8.230 nan 0.000 0.434 426 M N -1.191 118.660 119.600 0.418 0.000 2.066 426 M HA -0.195 4.294 4.480 0.014 0.000 0.259 426 M C 2.326 179.023 176.300 0.661 0.000 1.074 426 M CA 2.268 57.935 55.300 0.612 0.000 1.114 426 M CB -1.027 31.851 32.600 0.465 0.000 1.306 426 M HN 0.247 nan 8.290 nan 0.000 0.411 427 T N -0.723 114.144 114.554 0.521 0.000 2.592 427 T HA -0.285 4.073 4.350 0.014 0.000 0.267 427 T C 1.619 176.524 174.700 0.341 0.000 1.060 427 T CA 2.337 64.627 62.100 0.317 0.000 1.167 427 T CB -0.735 68.358 68.868 0.376 0.000 0.863 427 T HN 0.477 nan 8.240 nan 0.000 0.431 428 H N 0.329 119.515 119.070 0.194 0.000 2.274 428 H HA -0.059 4.505 4.556 0.014 0.000 0.296 428 H C 1.944 177.284 175.328 0.020 0.000 1.061 428 H CA 1.836 57.968 56.048 0.139 0.000 1.226 428 H CB -0.742 28.965 29.762 -0.092 0.000 1.370 428 H HN 0.313 nan 8.280 nan 0.000 0.507 429 F N -0.648 119.302 119.950 0.001 0.000 2.192 429 F HA -0.166 4.370 4.527 0.015 0.000 0.301 429 F C 2.209 177.931 175.800 -0.130 0.000 1.079 429 F CA 1.087 58.925 58.000 -0.269 0.000 1.303 429 F CB -0.583 38.039 39.000 -0.629 0.000 1.024 429 F HN 0.186 nan 8.300 nan 0.000 0.494 430 F N -0.408 119.642 119.950 0.167 0.000 2.293 430 F HA -0.167 4.368 4.527 0.012 0.000 0.300 430 F C 2.438 178.273 175.800 0.058 0.000 1.086 430 F CA 1.142 59.253 58.000 0.185 0.000 1.375 430 F CB -0.713 38.495 39.000 0.347 0.000 1.045 430 F HN -0.188 nan 8.300 nan 0.000 0.516 431 S N 0.459 116.234 115.700 0.126 0.000 2.335 431 S HA -0.133 4.346 4.470 0.014 0.000 0.216 431 S C 2.066 176.624 174.600 -0.070 0.000 1.032 431 S CA 1.200 59.403 58.200 0.005 0.000 1.000 431 S CB -0.543 62.623 63.200 -0.056 0.000 0.928 431 S HN 0.259 nan 8.310 nan 0.000 0.434 432 I N 1.603 122.051 120.570 -0.205 0.000 2.953 432 I HA -0.163 4.016 4.170 0.014 0.000 0.271 432 I C 1.793 177.858 176.117 -0.087 0.000 1.286 432 I CA 0.536 61.723 61.300 -0.189 0.000 1.449 432 I CB -0.485 37.321 38.000 -0.323 0.000 1.086 432 I HN 0.227 nan 8.210 nan 0.000 0.483 433 L N 0.378 121.567 121.223 -0.057 0.000 1.984 433 L HA -0.131 4.218 4.340 0.014 0.000 0.207 433 L C 2.468 179.334 176.870 -0.007 0.000 1.111 433 L CA 1.186 56.003 54.840 -0.038 0.000 0.770 433 L CB -0.550 41.443 42.059 -0.110 0.000 0.900 433 L HN 0.180 nan 8.230 nan 0.000 0.441 434 L N -0.652 120.584 121.223 0.021 0.000 2.270 434 L HA -0.174 4.174 4.340 0.014 0.000 0.217 434 L C 2.400 179.281 176.870 0.017 0.000 1.107 434 L CA 1.151 56.011 54.840 0.035 0.000 0.772 434 L CB -1.297 40.801 42.059 0.065 0.000 0.902 434 L HN 0.277 nan 8.230 nan 0.000 0.439 435 A N -0.174 122.647 122.820 0.001 0.000 2.259 435 A HA -0.105 4.223 4.320 0.014 0.000 0.212 435 A C 1.814 179.394 177.584 -0.007 0.000 1.178 435 A CA 1.345 53.375 52.037 -0.011 0.000 0.734 435 A CB -0.288 18.691 19.000 -0.035 0.000 0.774 435 A HN 0.765 nan 8.150 nan 0.000 0.481 436 Q N -2.585 117.216 119.800 0.002 0.000 1.921 436 Q HA 0.119 4.468 4.340 0.014 0.000 0.192 436 Q C 0.002 176.012 176.000 0.016 0.000 0.755 436 Q CA 0.335 56.143 55.803 0.008 0.000 0.904 436 Q CB 0.635 29.379 28.738 0.009 0.000 1.222 436 Q HN 0.414 nan 8.270 nan 0.000 0.417 437 E N 1.453 121.664 120.200 0.018 0.000 3.070 437 E HA -0.234 4.125 4.350 0.014 0.000 0.285 437 E C -0.013 176.603 176.600 0.026 0.000 0.972 437 E CA 1.019 57.434 56.400 0.024 0.000 0.915 437 E CB -1.423 28.292 29.700 0.024 0.000 1.466 437 E HN 0.536 nan 8.360 nan 0.000 0.432 438 Q N -0.054 119.760 119.800 0.023 0.000 2.329 438 Q HA 0.121 4.470 4.340 0.014 0.000 0.208 438 Q C 1.484 177.497 176.000 0.022 0.000 0.934 438 Q CA 0.333 56.154 55.803 0.032 0.000 0.951 438 Q CB 0.083 28.848 28.738 0.046 0.000 1.017 438 Q HN 0.474 nan 8.270 nan 0.000 0.490 439 L N 0.345 121.575 121.223 0.011 0.000 2.549 439 L HA -0.173 4.175 4.340 0.014 0.000 0.230 439 L C 1.768 178.653 176.870 0.024 0.000 1.162 439 L CA 0.636 55.477 54.840 0.000 0.000 0.834 439 L CB -0.202 41.876 42.059 0.031 0.000 0.947 439 L HN 0.268 nan 8.230 nan 0.000 0.452 440 E N 0.233 120.453 120.200 0.034 0.000 2.062 440 E HA -0.038 4.321 4.350 0.014 0.000 0.196 440 E C 0.715 177.343 176.600 0.046 0.000 0.949 440 E CA -0.242 56.182 56.400 0.040 0.000 0.889 440 E CB -0.282 29.441 29.700 0.038 0.000 0.928 440 E HN 0.125 nan 8.360 nan 0.000 0.476 441 K N 2.191 122.621 120.400 0.050 0.000 2.327 441 K HA -0.122 4.207 4.320 0.014 0.000 0.249 441 K C -0.551 176.087 176.600 0.064 0.000 1.244 441 K CA -0.008 56.314 56.287 0.059 0.000 1.253 441 K CB -0.228 32.313 32.500 0.068 0.000 0.748 441 K HN 0.158 nan 8.250 nan 0.000 0.518 442 A N 5.536 128.391 122.820 0.059 0.000 2.450 442 A HA 0.384 4.713 4.320 0.014 0.000 0.255 442 A C -0.370 177.250 177.584 0.060 0.000 1.096 442 A CA -0.288 51.783 52.037 0.056 0.000 0.778 442 A CB 0.272 19.305 19.000 0.056 0.000 1.031 442 A HN 0.704 nan 8.150 nan 0.000 0.494 443 L N 2.610 123.860 121.223 0.044 0.000 2.408 443 L HA 0.339 4.687 4.340 0.014 0.000 0.268 443 L C -0.606 176.266 176.870 0.004 0.000 0.986 443 L CA -0.970 53.892 54.840 0.036 0.000 0.820 443 L CB 2.062 44.149 42.059 0.046 0.000 1.303 443 L HN 0.660 nan 8.230 nan 0.000 0.411 444 D N 1.747 122.163 120.400 0.027 0.000 2.472 444 D HA 0.241 4.889 4.640 0.014 0.000 0.237 444 D C -0.251 176.024 176.300 -0.041 0.000 1.141 444 D CA 0.193 54.206 54.000 0.023 0.000 0.875 444 D CB 1.293 42.135 40.800 0.070 0.000 1.192 444 D HN 0.599 nan 8.370 nan 0.000 0.450 445 C N 0.147 119.427 119.300 -0.033 0.000 3.170 445 C HA 0.398 4.866 4.460 0.014 0.000 0.319 445 C C -0.779 174.193 174.990 -0.030 0.000 1.260 445 C CA -1.031 57.947 59.018 -0.066 0.000 1.374 445 C CB 2.150 29.823 27.740 -0.112 0.000 1.739 445 C HN 0.494 nan 8.230 nan 0.000 0.479 446 Q N 1.082 120.856 119.800 -0.043 0.000 2.230 446 Q HA 0.664 5.012 4.340 0.014 0.000 0.248 446 Q C -0.812 175.177 176.000 -0.018 0.000 0.915 446 Q CA -0.079 55.694 55.803 -0.051 0.000 0.900 446 Q CB 1.879 30.593 28.738 -0.040 0.000 1.229 446 Q HN 0.832 nan 8.270 nan 0.000 0.439 447 I N 2.892 123.434 120.570 -0.046 0.000 2.603 447 I HA 0.079 4.257 4.170 0.014 0.000 0.276 447 I C -1.348 174.743 176.117 -0.044 0.000 1.133 447 I CA -0.589 60.673 61.300 -0.064 0.000 1.070 447 I CB 0.778 38.856 38.000 0.130 0.000 1.215 447 I HN 0.579 nan 8.210 nan 0.000 0.487 448 Y N 4.113 124.440 120.300 0.045 0.000 3.178 448 Y HA -0.231 4.326 4.550 0.011 0.000 0.200 448 Y C 1.466 177.254 175.900 -0.187 0.000 1.427 448 Y CA 1.095 59.157 58.100 -0.062 0.000 1.250 448 Y CB -1.938 36.451 38.460 -0.118 0.000 1.421 448 Y HN 0.934 nan 8.280 nan 0.000 0.506 449 G N -1.424 107.389 108.800 0.022 0.000 2.353 449 G HA2 -0.162 3.806 3.960 0.014 0.000 0.258 449 G HA3 -0.162 3.806 3.960 0.014 0.000 0.258 449 G C 0.604 175.453 174.900 -0.085 0.000 1.013 449 G CA 0.266 45.352 45.100 -0.024 0.000 0.622 449 G HN 1.795 nan 8.290 nan 0.000 0.535 450 A N 0.389 123.127 122.820 -0.136 0.000 2.410 450 A HA 0.525 4.853 4.320 0.014 0.000 0.292 450 A C 0.977 178.163 177.584 -0.663 0.000 1.232 450 A CA 0.609 52.402 52.037 -0.407 0.000 0.893 450 A CB -0.289 18.445 19.000 -0.443 0.000 1.131 450 A HN 1.643 nan 8.150 nan 0.000 0.530 451 C N 4.159 123.133 119.300 -0.543 0.000 2.644 451 C HA 0.622 5.090 4.460 0.014 0.000 0.417 451 C C 0.183 174.690 174.990 -0.805 0.000 1.304 451 C CA -0.019 58.726 59.018 -0.455 0.000 2.035 451 C CB -0.898 26.765 27.740 -0.129 0.000 2.673 451 C HN 0.779 nan 8.230 nan 0.000 0.602 452 Y N 1.697 121.805 120.300 -0.321 0.000 3.253 452 Y HA 0.639 5.200 4.550 0.018 0.000 0.267 452 Y C 0.601 176.341 175.900 -0.266 0.000 2.071 452 Y CA -0.165 57.679 58.100 -0.426 0.000 0.845 452 Y CB 0.099 38.283 38.460 -0.460 0.000 1.446 452 Y HN 0.614 nan 8.280 nan 0.000 0.587 453 S N 0.170 115.899 115.700 0.048 0.000 2.308 453 S HA 0.344 4.823 4.470 0.014 0.000 0.238 453 S C -1.603 173.026 174.600 0.048 0.000 0.648 453 S CA -0.416 57.809 58.200 0.042 0.000 0.814 453 S CB -1.089 62.150 63.200 0.064 0.000 1.310 453 S HN 0.441 nan 8.310 nan 0.000 0.428 454 I N 2.675 123.275 120.570 0.051 0.000 2.947 454 I HA 0.564 4.742 4.170 0.014 0.000 0.314 454 I C 0.489 176.631 176.117 0.041 0.000 1.028 454 I CA -0.968 60.370 61.300 0.064 0.000 1.077 454 I CB 1.364 39.421 38.000 0.095 0.000 1.274 454 I HN 0.468 nan 8.210 nan 0.000 0.485 455 E N 2.646 122.876 120.200 0.050 0.000 2.214 455 E HA 0.243 4.601 4.350 0.014 0.000 0.274 455 E C -1.931 174.699 176.600 0.050 0.000 0.977 455 E CA -1.572 54.857 56.400 0.048 0.000 0.827 455 E CB 1.481 31.211 29.700 0.050 0.000 1.130 455 E HN 0.291 nan 8.360 nan 0.000 0.394 456 P HA -0.130 nan 4.420 nan 0.000 0.216 456 P C 1.164 178.530 177.300 0.111 0.000 1.153 456 P CA 1.076 64.206 63.100 0.050 0.000 0.848 456 P CB 0.201 31.866 31.700 -0.058 0.000 0.787 457 L N -0.422 120.856 121.223 0.093 0.000 2.129 457 L HA -0.210 4.139 4.340 0.014 0.000 0.212 457 L C 1.879 178.803 176.870 0.090 0.000 1.087 457 L CA 1.445 56.353 54.840 0.114 0.000 0.757 457 L CB -1.036 41.071 42.059 0.080 0.000 0.896 457 L HN 0.047 nan 8.230 nan 0.000 0.434 458 D N 0.194 120.635 120.400 0.068 0.000 2.219 458 D HA -0.102 4.547 4.640 0.014 0.000 0.205 458 D C 2.412 178.734 176.300 0.037 0.000 0.970 458 D CA 0.825 54.848 54.000 0.038 0.000 0.851 458 D CB -0.004 40.814 40.800 0.031 0.000 0.943 458 D HN 0.324 nan 8.370 nan 0.000 0.488 459 L N 0.932 122.205 121.223 0.083 0.000 2.030 459 L HA -0.246 4.103 4.340 0.014 0.000 0.222 459 L C -0.392 176.543 176.870 0.108 0.000 1.082 459 L CA 1.821 56.724 54.840 0.105 0.000 0.785 459 L CB -2.178 40.002 42.059 0.202 0.000 0.895 459 L HN 0.073 nan 8.230 nan 0.000 0.439 460 P HA -0.220 nan 4.420 nan 0.000 0.215 460 P C 1.499 178.828 177.300 0.049 0.000 1.163 460 P CA 1.551 64.674 63.100 0.038 0.000 0.894 460 P CB 0.007 31.602 31.700 -0.175 0.000 0.791 461 Q N -0.854 118.915 119.800 -0.051 0.000 2.016 461 Q HA -0.097 4.251 4.340 0.014 0.000 0.200 461 Q C 2.248 178.223 176.000 -0.042 0.000 0.978 461 Q CA 1.305 57.069 55.803 -0.065 0.000 0.833 461 Q CB -1.058 27.633 28.738 -0.079 0.000 0.895 461 Q HN 0.234 nan 8.270 nan 0.000 0.427 462 I N 0.538 121.070 120.570 -0.064 0.000 2.118 462 I HA -0.329 3.850 4.170 0.014 0.000 0.241 462 I C 2.174 178.226 176.117 -0.109 0.000 1.070 462 I CA 1.391 62.604 61.300 -0.145 0.000 1.327 462 I CB -0.498 37.389 38.000 -0.189 0.000 1.034 462 I HN 0.210 nan 8.210 nan 0.000 0.405 463 I N 0.503 121.074 120.570 0.001 0.000 2.194 463 I HA -0.350 3.828 4.170 0.014 0.000 0.246 463 I C 2.675 178.768 176.117 -0.040 0.000 1.093 463 I CA 1.764 63.091 61.300 0.044 0.000 1.355 463 I CB -0.495 37.539 38.000 0.057 0.000 1.046 463 I HN 0.393 nan 8.210 nan 0.000 0.413 464 E N 1.350 121.553 120.200 0.005 0.000 2.047 464 E HA -0.274 4.084 4.350 0.014 0.000 0.191 464 E C 2.412 178.975 176.600 -0.062 0.000 0.987 464 E CA 1.117 57.513 56.400 -0.007 0.000 0.799 464 E CB -0.074 29.684 29.700 0.097 0.000 0.752 464 E HN 0.303 nan 8.360 nan 0.000 0.449 465 R N 0.177 120.626 120.500 -0.085 0.000 2.096 465 R HA -0.116 4.232 4.340 0.014 0.000 0.235 465 R C 2.340 178.539 176.300 -0.169 0.000 1.127 465 R CA 1.061 57.094 56.100 -0.112 0.000 0.968 465 R CB -0.059 30.166 30.300 -0.126 0.000 0.861 465 R HN 0.232 nan 8.270 nan 0.000 0.440 466 L N -0.936 120.141 121.223 -0.243 0.000 1.984 466 L HA -0.117 4.231 4.340 0.014 0.000 0.207 466 L C 2.263 178.872 176.870 -0.435 0.000 1.111 466 L CA 0.959 55.552 54.840 -0.413 0.000 0.770 466 L CB -0.842 40.862 42.059 -0.592 0.000 0.900 466 L HN 0.336 nan 8.230 nan 0.000 0.441 467 H N 0.412 119.367 119.070 -0.192 0.000 2.546 467 H HA 0.086 4.652 4.556 0.018 0.000 0.277 467 H C 0.837 176.063 175.328 -0.170 0.000 1.004 467 H CA 0.701 56.638 56.048 -0.184 0.000 1.231 467 H CB -0.421 29.212 29.762 -0.214 0.000 1.382 467 H HN 0.477 nan 8.280 nan 0.000 0.580 468 G N 1.437 110.189 108.800 -0.081 0.000 3.068 468 G HA2 -0.266 3.703 3.960 0.014 0.000 0.685 468 G HA3 -0.266 3.703 3.960 0.014 0.000 0.685 468 G C 0.932 175.790 174.900 -0.069 0.000 1.142 468 G CA 0.102 45.163 45.100 -0.065 0.000 0.977 468 G HN 0.428 nan 8.290 nan 0.000 0.567 469 L N 0.468 121.685 121.223 -0.011 0.000 3.398 469 L HA -0.438 3.911 4.340 0.014 0.000 0.179 469 L C 2.960 179.833 176.870 0.004 0.000 4.250 469 L CA 3.587 58.462 54.840 0.059 0.000 0.729 469 L CB -2.074 40.023 42.059 0.062 0.000 3.389 469 L HN 1.890 nan 8.230 nan 0.000 0.523 470 S N 0.992 116.673 115.700 -0.032 0.000 2.512 470 S HA -0.084 4.395 4.470 0.014 0.000 0.253 470 S C 1.647 176.142 174.600 -0.175 0.000 0.984 470 S CA 1.122 59.283 58.200 -0.066 0.000 0.962 470 S CB -0.754 62.397 63.200 -0.082 0.000 0.747 470 S HN 0.717 nan 8.310 nan 0.000 0.525 471 A N -0.368 122.239 122.820 -0.355 0.000 2.255 471 A HA 0.405 4.733 4.320 0.014 0.000 0.206 471 A C 0.956 178.194 177.584 -0.578 0.000 1.193 471 A CA 0.338 52.055 52.037 -0.533 0.000 0.794 471 A CB -0.681 17.918 19.000 -0.668 0.000 0.794 471 A HN 0.620 nan 8.150 nan 0.000 0.481 472 F N -1.856 118.108 119.950 0.023 0.000 2.817 472 F HA 0.146 4.679 4.527 0.010 0.000 0.333 472 F C 1.555 177.401 175.800 0.077 0.000 1.085 472 F CA 0.603 58.645 58.000 0.071 0.000 1.170 472 F CB 0.251 39.321 39.000 0.116 0.000 1.066 472 F HN 0.161 nan 8.300 nan 0.000 0.564 473 T N -1.288 113.373 114.554 0.178 0.000 3.380 473 T HA 0.435 4.793 4.350 0.014 0.000 0.289 473 T C -0.118 174.648 174.700 0.109 0.000 1.012 473 T CA -0.033 62.154 62.100 0.145 0.000 0.944 473 T CB -0.640 68.298 68.868 0.116 0.000 1.172 473 T HN -0.053 nan 8.240 nan 0.000 0.502 474 L N 3.775 125.005 121.223 0.011 0.000 2.312 474 L HA 0.612 4.961 4.340 0.014 0.000 0.281 474 L C 0.485 177.306 176.870 -0.080 0.000 1.070 474 L CA -0.886 53.843 54.840 -0.185 0.000 0.805 474 L CB 0.725 42.479 42.059 -0.509 0.000 1.174 474 L HN 0.564 nan 8.230 nan 0.000 0.434 475 H N 0.681 119.586 119.070 -0.274 0.000 2.933 475 H HA 0.199 4.763 4.556 0.013 0.000 0.310 475 H C -0.118 175.118 175.328 -0.154 0.000 1.351 475 H CA -0.648 55.344 56.048 -0.094 0.000 1.137 475 H CB 1.543 31.326 29.762 0.034 0.000 1.853 475 H HN 0.459 nan 8.280 nan 0.000 0.539 476 S N -0.254 115.397 115.700 -0.081 0.000 3.749 476 S HA -0.205 4.273 4.470 0.014 0.000 0.348 476 S C -0.748 173.802 174.600 -0.085 0.000 1.045 476 S CA 0.250 58.408 58.200 -0.071 0.000 1.051 476 S CB -2.447 60.645 63.200 -0.180 0.000 0.898 476 S HN 0.500 nan 8.310 nan 0.000 0.472 477 Y N 2.002 122.272 120.300 -0.051 0.000 2.550 477 Y HA 0.281 4.839 4.550 0.014 0.000 0.343 477 Y C 1.263 177.174 175.900 0.019 0.000 1.245 477 Y CA 1.160 59.246 58.100 -0.023 0.000 1.462 477 Y CB 0.350 38.810 38.460 0.001 0.000 1.340 477 Y HN 0.444 nan 8.280 nan 0.000 0.604 478 S N 3.248 119.063 115.700 0.192 0.000 2.558 478 S HA -0.007 4.472 4.470 0.014 0.000 0.287 478 S C -1.603 173.066 174.600 0.114 0.000 1.321 478 S CA -1.053 57.216 58.200 0.117 0.000 1.048 478 S CB 0.611 63.868 63.200 0.095 0.000 0.844 478 S HN 0.458 nan 8.310 nan 0.000 0.512 479 P HA 0.035 nan 4.420 nan 0.000 0.212 479 P C 1.669 179.003 177.300 0.056 0.000 1.180 479 P CA 1.482 64.620 63.100 0.063 0.000 0.906 479 P CB -0.461 31.267 31.700 0.046 0.000 0.782 480 G N -0.101 108.725 108.800 0.044 0.000 2.547 480 G HA2 -0.344 3.624 3.960 0.014 0.000 0.221 480 G HA3 -0.344 3.624 3.960 0.014 0.000 0.221 480 G C 1.690 176.613 174.900 0.038 0.000 1.140 480 G CA 1.371 46.490 45.100 0.032 0.000 0.760 480 G HN 0.269 nan 8.290 nan 0.000 0.583 481 E N 0.627 120.867 120.200 0.066 0.000 2.047 481 E HA -0.028 4.330 4.350 0.014 0.000 0.191 481 E C 2.519 179.168 176.600 0.082 0.000 0.987 481 E CA 0.756 57.212 56.400 0.092 0.000 0.799 481 E CB -0.425 29.379 29.700 0.174 0.000 0.752 481 E HN 0.512 nan 8.360 nan 0.000 0.449 482 I N 0.945 121.566 120.570 0.086 0.000 2.264 482 I HA -0.298 3.881 4.170 0.014 0.000 0.248 482 I C 1.928 178.066 176.117 0.034 0.000 1.111 482 I CA 0.989 62.321 61.300 0.053 0.000 1.382 482 I CB -0.458 37.583 38.000 0.068 0.000 1.060 482 I HN 0.171 nan 8.210 nan 0.000 0.418 483 N N 0.981 119.702 118.700 0.034 0.000 2.062 483 N HA -0.208 4.541 4.740 0.014 0.000 0.191 483 N C 1.911 177.424 175.510 0.005 0.000 1.042 483 N CA 1.214 54.277 53.050 0.021 0.000 0.845 483 N CB -0.554 37.945 38.487 0.020 0.000 1.024 483 N HN 0.300 nan 8.380 nan 0.000 0.424 484 R N 1.205 121.702 120.500 -0.004 0.000 2.153 484 R HA -0.147 4.202 4.340 0.014 0.000 0.252 484 R C 1.915 178.182 176.300 -0.056 0.000 1.158 484 R CA 1.407 57.486 56.100 -0.035 0.000 0.975 484 R CB -0.193 30.079 30.300 -0.048 0.000 0.871 484 R HN 0.027 nan 8.270 nan 0.000 0.450 485 V N 0.650 120.542 119.914 -0.037 0.000 2.229 485 V HA -0.225 3.903 4.120 0.014 0.000 0.243 485 V C 2.525 178.613 176.094 -0.011 0.000 1.042 485 V CA 1.954 64.230 62.300 -0.041 0.000 1.000 485 V CB -1.105 30.725 31.823 0.011 0.000 0.637 485 V HN 0.582 nan 8.190 nan 0.000 0.446 486 A N 0.945 123.774 122.820 0.014 0.000 1.903 486 A HA -0.288 4.040 4.320 0.014 0.000 0.219 486 A C 2.484 180.082 177.584 0.022 0.000 1.191 486 A CA 2.989 55.045 52.037 0.033 0.000 0.638 486 A CB -1.073 17.949 19.000 0.036 0.000 0.823 486 A HN 0.654 nan 8.150 nan 0.000 0.451 487 S N -0.663 115.040 115.700 0.006 0.000 2.359 487 S HA -0.310 4.168 4.470 0.014 0.000 0.222 487 S C 2.076 176.673 174.600 -0.004 0.000 1.038 487 S CA 1.327 59.527 58.200 0.001 0.000 1.051 487 S CB -1.598 61.597 63.200 -0.009 0.000 0.944 487 S HN 0.790 nan 8.310 nan 0.000 0.433 488 C N 1.977 121.262 119.300 -0.026 0.000 2.398 488 C HA -0.036 4.432 4.460 0.014 0.000 0.276 488 C C 2.633 177.621 174.990 -0.003 0.000 1.222 488 C CA 0.859 59.854 59.018 -0.038 0.000 1.746 488 C CB -1.777 25.904 27.740 -0.098 0.000 2.039 488 C HN 0.629 nan 8.230 nan 0.000 0.470 489 L N -0.029 121.206 121.223 0.021 0.000 2.079 489 L HA -0.162 4.187 4.340 0.014 0.000 0.210 489 L C 3.046 179.953 176.870 0.062 0.000 1.081 489 L CA 1.698 56.580 54.840 0.071 0.000 0.752 489 L CB -0.661 41.470 42.059 0.119 0.000 0.896 489 L HN 0.399 nan 8.230 nan 0.000 0.433 490 R N 0.025 120.550 120.500 0.042 0.000 2.061 490 R HA -0.189 4.160 4.340 0.014 0.000 0.230 490 R C 2.356 178.672 176.300 0.028 0.000 1.140 490 R CA 1.556 57.676 56.100 0.033 0.000 0.940 490 R CB -0.275 30.040 30.300 0.024 0.000 0.839 490 R HN 0.216 nan 8.270 nan 0.000 0.429 491 K N 0.652 121.064 120.400 0.020 0.000 2.059 491 K HA -0.207 4.122 4.320 0.014 0.000 0.212 491 K C 1.896 178.514 176.600 0.030 0.000 1.050 491 K CA 1.561 57.860 56.287 0.020 0.000 0.927 491 K CB -0.110 32.397 32.500 0.012 0.000 0.714 491 K HN -0.001 nan 8.250 nan 0.000 0.447 492 L N -0.012 121.231 121.223 0.033 0.000 2.217 492 L HA 0.074 4.423 4.340 0.014 0.000 0.211 492 L C 1.086 177.985 176.870 0.048 0.000 1.107 492 L CA 1.844 56.711 54.840 0.044 0.000 0.783 492 L CB -0.354 41.730 42.059 0.043 0.000 0.919 492 L HN 0.614 nan 8.230 nan 0.000 0.442 493 G N -0.433 108.394 108.800 0.046 0.000 2.414 493 G HA2 -0.148 3.820 3.960 0.014 0.000 0.256 493 G HA3 -0.148 3.820 3.960 0.014 0.000 0.256 493 G C -0.307 174.624 174.900 0.052 0.000 1.128 493 G CA 0.046 45.171 45.100 0.041 0.000 0.944 493 G HN 0.108 nan 8.290 nan 0.000 0.500 494 V N 0.138 120.102 119.914 0.083 0.000 2.715 494 V HA 0.613 4.741 4.120 0.014 0.000 0.310 494 V C -1.669 174.493 176.094 0.114 0.000 1.054 494 V CA -1.984 60.397 62.300 0.135 0.000 0.928 494 V CB 2.107 34.082 31.823 0.253 0.000 1.007 494 V HN 0.193 nan 8.190 nan 0.000 0.437 495 P HA 0.088 nan 4.420 nan 0.000 0.264 495 P C -2.450 174.867 177.300 0.028 0.000 1.183 495 P CA -0.449 62.571 63.100 -0.134 0.000 0.763 495 P CB -0.122 31.287 31.700 -0.486 0.000 0.807 496 P HA 0.007 nan 4.420 nan 0.000 0.270 496 P C 1.074 178.515 177.300 0.235 0.000 1.223 496 P CA 0.009 63.190 63.100 0.134 0.000 0.785 496 P CB 0.764 32.507 31.700 0.072 0.000 0.923 497 L N -0.085 121.303 121.223 0.275 0.000 2.085 497 L HA -0.292 4.057 4.340 0.014 0.000 0.218 497 L C 2.789 179.848 176.870 0.314 0.000 1.080 497 L CA 1.834 56.867 54.840 0.321 0.000 0.776 497 L CB -0.817 41.343 42.059 0.169 0.000 0.891 497 L HN 0.414 nan 8.230 nan 0.000 0.437 498 R N -0.275 120.344 120.500 0.197 0.000 2.097 498 R HA -0.141 4.208 4.340 0.014 0.000 0.236 498 R C 2.191 178.580 176.300 0.148 0.000 1.135 498 R CA 2.070 58.269 56.100 0.165 0.000 0.934 498 R CB -1.608 28.752 30.300 0.099 0.000 0.846 498 R HN 0.334 nan 8.270 nan 0.000 0.431 499 T N 0.154 114.726 114.554 0.028 0.000 2.822 499 T HA -0.172 4.187 4.350 0.014 0.000 0.270 499 T C 1.617 176.262 174.700 -0.093 0.000 1.064 499 T CA 1.376 63.414 62.100 -0.103 0.000 1.131 499 T CB -0.222 68.480 68.868 -0.277 0.000 0.858 499 T HN 0.438 nan 8.240 nan 0.000 0.483 500 W N 0.961 122.350 121.300 0.148 0.000 2.453 500 W HA 0.161 4.830 4.660 0.016 0.000 0.289 500 W C 2.660 179.325 176.519 0.243 0.000 1.215 500 W CA -0.078 57.381 57.345 0.189 0.000 1.297 500 W CB -0.101 29.483 29.460 0.207 0.000 1.113 500 W HN 0.042 nan 8.180 nan 0.000 0.551 501 R N -0.313 120.478 120.500 0.484 0.000 2.127 501 R HA -0.221 4.127 4.340 0.014 0.000 0.238 501 R C 1.894 178.284 176.300 0.151 0.000 1.134 501 R CA 2.018 58.349 56.100 0.385 0.000 0.975 501 R CB -0.495 30.018 30.300 0.355 0.000 0.865 501 R HN 0.270 nan 8.270 nan 0.000 0.447 502 H N 0.024 119.138 119.070 0.073 0.000 2.284 502 H HA 0.045 4.610 4.556 0.014 0.000 0.304 502 H C 2.044 177.352 175.328 -0.033 0.000 1.069 502 H CA 1.975 58.020 56.048 -0.005 0.000 1.327 502 H CB 0.190 29.935 29.762 -0.028 0.000 1.387 502 H HN 0.097 nan 8.280 nan 0.000 0.498 503 R N 0.017 120.604 120.500 0.145 0.000 2.127 503 R HA -0.102 4.247 4.340 0.014 0.000 0.238 503 R C 2.424 178.701 176.300 -0.039 0.000 1.134 503 R CA 0.900 57.042 56.100 0.070 0.000 0.975 503 R CB -0.316 30.050 30.300 0.110 0.000 0.865 503 R HN 0.354 nan 8.270 nan 0.000 0.447 504 A N 1.388 124.188 122.820 -0.034 0.000 2.076 504 A HA -0.169 4.159 4.320 0.014 0.000 0.220 504 A C 1.986 179.278 177.584 -0.488 0.000 1.160 504 A CA 1.152 53.000 52.037 -0.315 0.000 0.653 504 A CB -0.288 18.528 19.000 -0.307 0.000 0.801 504 A HN 0.249 nan 8.150 nan 0.000 0.455 505 R N -0.910 119.388 120.500 -0.338 0.000 2.075 505 R HA -0.038 4.311 4.340 0.014 0.000 0.226 505 R C 2.604 178.751 176.300 -0.254 0.000 1.114 505 R CA 1.290 57.200 56.100 -0.317 0.000 0.972 505 R CB -0.578 29.537 30.300 -0.309 0.000 0.869 505 R HN 0.557 nan 8.270 nan 0.000 0.437 506 S N 0.902 116.478 115.700 -0.208 0.000 2.368 506 S HA -0.107 4.371 4.470 0.014 0.000 0.225 506 S C 2.135 176.651 174.600 -0.139 0.000 1.030 506 S CA 1.298 59.416 58.200 -0.137 0.000 0.999 506 S CB -0.203 62.950 63.200 -0.077 0.000 0.844 506 S HN 0.091 nan 8.310 nan 0.000 0.459 507 V N 2.834 122.622 119.914 -0.210 0.000 2.233 507 V HA -0.205 3.924 4.120 0.014 0.000 0.247 507 V C 2.757 178.741 176.094 -0.183 0.000 1.050 507 V CA 2.385 64.552 62.300 -0.221 0.000 1.010 507 V CB -1.045 30.497 31.823 -0.468 0.000 0.637 507 V HN 0.548 nan 8.190 nan 0.000 0.444 508 R N 0.305 120.623 120.500 -0.304 0.000 2.154 508 R HA -0.302 4.047 4.340 0.014 0.000 0.236 508 R C 2.337 178.616 176.300 -0.035 0.000 1.121 508 R CA 2.429 58.475 56.100 -0.090 0.000 0.915 508 R CB -0.807 29.418 30.300 -0.124 0.000 0.856 508 R HN 0.473 nan 8.270 nan 0.000 0.431 509 A N 1.359 124.134 122.820 -0.074 0.000 1.870 509 A HA -0.276 4.053 4.320 0.014 0.000 0.219 509 A C 2.113 179.688 177.584 -0.015 0.000 1.224 509 A CA 2.356 54.365 52.037 -0.047 0.000 0.650 509 A CB -0.758 18.204 19.000 -0.065 0.000 0.836 509 A HN 0.520 nan 8.150 nan 0.000 0.454 510 K N -0.729 119.662 120.400 -0.015 0.000 2.127 510 K HA -0.162 4.167 4.320 0.014 0.000 0.208 510 K C 1.907 178.532 176.600 0.042 0.000 1.047 510 K CA 1.648 57.942 56.287 0.011 0.000 0.927 510 K CB -0.436 32.072 32.500 0.012 0.000 0.716 510 K HN 0.531 nan 8.250 nan 0.000 0.450 511 L N 0.100 121.364 121.223 0.068 0.000 2.162 511 L HA -0.109 4.240 4.340 0.014 0.000 0.205 511 L C 2.222 179.143 176.870 0.084 0.000 1.086 511 L CA 0.167 55.075 54.840 0.112 0.000 0.778 511 L CB -0.154 42.024 42.059 0.197 0.000 0.928 511 L HN 0.094 nan 8.230 nan 0.000 0.446 512 L N -0.401 120.855 121.223 0.056 0.000 2.191 512 L HA -0.150 4.198 4.340 0.014 0.000 0.212 512 L C 2.577 179.464 176.870 0.028 0.000 1.103 512 L CA 1.462 56.324 54.840 0.036 0.000 0.769 512 L CB -0.432 41.635 42.059 0.012 0.000 0.908 512 L HN 0.144 nan 8.230 nan 0.000 0.438 513 S N -1.564 114.151 115.700 0.025 0.000 2.419 513 S HA -0.170 4.308 4.470 0.014 0.000 0.233 513 S C 1.046 175.663 174.600 0.028 0.000 1.016 513 S CA 0.411 58.623 58.200 0.020 0.000 0.974 513 S CB -0.356 62.854 63.200 0.016 0.000 0.786 513 S HN 0.475 nan 8.310 nan 0.000 0.492 514 Q N 1.187 121.012 119.800 0.041 0.000 2.314 514 Q HA 0.476 4.825 4.340 0.014 0.000 0.258 514 Q C 0.055 176.081 176.000 0.044 0.000 0.954 514 Q CA -0.083 55.748 55.803 0.047 0.000 0.890 514 Q CB 0.810 29.588 28.738 0.065 0.000 1.210 514 Q HN 0.303 nan 8.270 nan 0.000 0.410 515 G N 1.871 110.693 108.800 0.037 0.000 2.338 515 G HA2 0.542 4.510 3.960 0.014 0.000 0.298 515 G HA3 0.542 4.510 3.960 0.014 0.000 0.298 515 G C 0.180 175.102 174.900 0.037 0.000 1.140 515 G CA 0.203 45.322 45.100 0.033 0.000 0.860 515 G HN 1.000 nan 8.290 nan 0.000 0.470 516 G N 3.121 111.942 108.800 0.036 0.000 2.754 516 G HA2 -0.258 3.711 3.960 0.014 0.000 0.241 516 G HA3 -0.258 3.711 3.960 0.014 0.000 0.241 516 G C 1.277 176.204 174.900 0.045 0.000 1.281 516 G CA 0.555 45.677 45.100 0.036 0.000 0.971 516 G HN 0.873 nan 8.290 nan 0.000 0.569 517 R N 0.846 121.376 120.500 0.049 0.000 2.154 517 R HA 0.096 4.444 4.340 0.014 0.000 0.236 517 R C 3.188 179.542 176.300 0.090 0.000 1.121 517 R CA 3.767 59.904 56.100 0.061 0.000 0.915 517 R CB -1.451 28.889 30.300 0.067 0.000 0.856 517 R HN 1.469 nan 8.270 nan 0.000 0.431 518 A N 1.114 124.001 122.820 0.113 0.000 1.881 518 A HA -0.252 4.077 4.320 0.014 0.000 0.219 518 A C 2.494 180.155 177.584 0.127 0.000 1.215 518 A CA 2.854 54.985 52.037 0.157 0.000 0.648 518 A CB -1.485 17.601 19.000 0.143 0.000 0.832 518 A HN 0.500 nan 8.150 nan 0.000 0.455 519 A N -1.282 121.591 122.820 0.088 0.000 1.929 519 A HA -0.253 4.076 4.320 0.014 0.000 0.221 519 A C 2.332 179.958 177.584 0.070 0.000 1.211 519 A CA 2.997 55.074 52.037 0.067 0.000 0.657 519 A CB -1.646 17.383 19.000 0.048 0.000 0.827 519 A HN 0.586 nan 8.150 nan 0.000 0.462 520 T N -0.772 113.826 114.554 0.074 0.000 2.643 520 T HA -0.205 4.154 4.350 0.014 0.000 0.264 520 T C 1.916 176.652 174.700 0.059 0.000 1.045 520 T CA 1.437 63.586 62.100 0.083 0.000 1.155 520 T CB -0.999 67.879 68.868 0.017 0.000 0.863 520 T HN 0.595 nan 8.240 nan 0.000 0.420 521 C N 1.594 120.924 119.300 0.051 0.000 2.359 521 C HA -0.084 4.384 4.460 0.014 0.000 0.277 521 C C 3.183 178.090 174.990 -0.139 0.000 1.192 521 C CA 0.839 59.851 59.018 -0.009 0.000 1.759 521 C CB -1.662 26.215 27.740 0.228 0.000 2.038 521 C HN 0.768 nan 8.230 nan 0.000 0.448 522 G N -0.229 108.595 108.800 0.039 0.000 2.476 522 G HA2 -0.316 3.653 3.960 0.014 0.000 0.218 522 G HA3 -0.316 3.653 3.960 0.014 0.000 0.218 522 G C 1.679 176.593 174.900 0.022 0.000 1.164 522 G CA 1.238 46.429 45.100 0.152 0.000 0.768 522 G HN 0.663 nan 8.290 nan 0.000 0.560 523 R N -0.875 119.611 120.500 -0.023 0.000 2.082 523 R HA -0.126 4.223 4.340 0.014 0.000 0.234 523 R C 2.382 178.527 176.300 -0.259 0.000 1.136 523 R CA 1.782 57.813 56.100 -0.116 0.000 0.935 523 R CB -0.520 29.725 30.300 -0.092 0.000 0.842 523 R HN 0.429 nan 8.270 nan 0.000 0.430 524 Y N 0.826 120.906 120.300 -0.367 0.000 2.153 524 Y HA -0.088 4.473 4.550 0.017 0.000 0.289 524 Y C 2.318 177.871 175.900 -0.578 0.000 1.127 524 Y CA 1.318 59.028 58.100 -0.650 0.000 1.131 524 Y CB -0.398 37.385 38.460 -1.128 0.000 0.995 524 Y HN 0.025 nan 8.280 nan 0.000 0.505 525 L N -1.527 119.448 121.223 -0.413 0.000 2.012 525 L HA -0.203 4.146 4.340 0.014 0.000 0.210 525 L C 0.662 177.310 176.870 -0.371 0.000 1.073 525 L CA 1.343 55.907 54.840 -0.460 0.000 0.748 525 L CB -0.548 40.846 42.059 -1.108 0.000 0.891 525 L HN 0.154 nan 8.230 nan 0.000 0.431 526 F N -0.759 119.133 119.950 -0.097 0.000 2.983 526 F HA 0.183 4.720 4.527 0.017 0.000 0.307 526 F C 1.143 176.674 175.800 -0.448 0.000 1.218 526 F CA -0.637 57.123 58.000 -0.399 0.000 1.323 526 F CB -0.903 37.847 39.000 -0.416 0.000 0.989 526 F HN -0.027 nan 8.300 nan 0.000 0.509 527 N N 0.447 119.089 118.700 -0.096 0.000 2.314 527 N HA -0.052 4.697 4.740 0.014 0.000 0.200 527 N C 1.347 176.875 175.510 0.030 0.000 1.135 527 N CA 0.275 53.281 53.050 -0.074 0.000 0.835 527 N CB 0.032 38.472 38.487 -0.079 0.000 0.989 527 N HN 0.494 nan 8.380 nan 0.000 0.478 528 W N -2.303 119.048 121.300 0.085 0.000 2.915 528 W HA 0.484 5.151 4.660 0.012 0.000 0.276 528 W C 0.533 177.102 176.519 0.084 0.000 1.215 528 W CA 0.040 57.439 57.345 0.090 0.000 1.514 528 W CB -0.475 29.061 29.460 0.127 0.000 1.017 528 W HN 0.055 nan 8.180 nan 0.000 0.598 529 A N 2.167 124.597 122.820 -0.652 0.000 2.265 529 A HA 0.369 4.697 4.320 0.014 0.000 0.213 529 A C 0.413 177.856 177.584 -0.235 0.000 1.255 529 A CA 0.972 52.660 52.037 -0.583 0.000 0.862 529 A CB -1.191 17.212 19.000 -0.995 0.000 0.852 529 A HN 0.291 nan 8.150 nan 0.000 0.484 530 V N -5.365 114.479 119.914 -0.116 0.000 3.048 530 V HA 0.497 4.626 4.120 0.014 0.000 0.303 530 V C -0.298 175.778 176.094 -0.029 0.000 1.214 530 V CA -1.145 61.109 62.300 -0.077 0.000 0.984 530 V CB 1.538 33.297 31.823 -0.107 0.000 1.054 530 V HN 0.178 nan 8.190 nan 0.000 0.430 531 R N 1.517 122.003 120.500 -0.024 0.000 3.081 531 R HA 0.354 4.702 4.340 0.014 0.000 0.280 531 R C 0.531 176.812 176.300 -0.032 0.000 1.372 531 R CA 0.350 56.440 56.100 -0.018 0.000 1.242 531 R CB 0.210 30.505 30.300 -0.009 0.000 1.316 531 R HN 0.950 nan 8.270 nan 0.000 0.585 532 T N -0.316 114.212 114.554 -0.043 0.000 3.234 532 T HA 0.146 4.504 4.350 0.014 0.000 0.235 532 T C -0.125 174.543 174.700 -0.054 0.000 0.971 532 T CA 0.121 62.191 62.100 -0.051 0.000 1.292 532 T CB 0.401 69.231 68.868 -0.063 0.000 0.994 532 T HN 0.201 nan 8.240 nan 0.000 0.412 533 K N -0.607 119.755 120.400 -0.062 0.000 4.197 533 K HA -0.039 4.290 4.320 0.014 0.000 0.894 533 K C -1.729 174.817 176.600 -0.089 0.000 2.157 533 K CA -0.114 56.131 56.287 -0.069 0.000 1.384 533 K CB -1.006 31.460 32.500 -0.057 0.000 2.616 533 K HN 0.269 nan 8.250 nan 0.000 0.216 534 L N 1.069 122.229 121.223 -0.106 0.000 3.903 534 L HA 0.140 4.489 4.340 0.014 0.000 0.233 534 L C -1.268 175.510 176.870 -0.154 0.000 1.018 534 L CA 0.140 54.904 54.840 -0.128 0.000 1.388 534 L CB 0.885 42.848 42.059 -0.161 0.000 1.891 534 L HN 0.523 nan 8.230 nan 0.000 0.720 535 K N 4.614 124.952 120.400 -0.103 0.000 2.216 535 K HA 0.019 4.347 4.320 0.014 0.000 0.252 535 K C -0.426 176.105 176.600 -0.115 0.000 1.335 535 K CA 0.326 56.563 56.287 -0.083 0.000 1.323 535 K CB -0.484 31.988 32.500 -0.046 0.000 0.776 535 K HN 0.363 nan 8.250 nan 0.000 0.491 536 L N 2.776 123.902 121.223 -0.161 0.000 2.477 536 L HA 0.068 4.416 4.340 0.014 0.000 0.272 536 L C 0.926 177.820 176.870 0.039 0.000 1.157 536 L CA 0.197 54.906 54.840 -0.219 0.000 0.889 536 L CB 0.136 42.034 42.059 -0.267 0.000 1.158 536 L HN 0.456 nan 8.230 nan 0.000 0.473 537 T N 0.648 115.285 114.554 0.137 0.000 2.786 537 T HA 0.538 4.896 4.350 0.014 0.000 0.283 537 T C -2.437 172.374 174.700 0.185 0.000 0.992 537 T CA -2.305 59.877 62.100 0.138 0.000 0.954 537 T CB 1.134 70.052 68.868 0.084 0.000 0.934 537 T HN 0.351 nan 8.240 nan 0.000 0.440 538 P HA -0.065 nan 4.420 nan 0.000 0.185 538 P C 0.726 178.055 177.300 0.047 0.000 0.860 538 P CA 0.276 63.434 63.100 0.097 0.000 1.176 538 P CB -0.625 31.116 31.700 0.068 0.000 1.233 539 I N 2.239 122.808 120.570 -0.003 0.000 3.466 539 I HA -0.044 4.135 4.170 0.014 0.000 0.272 539 I C -1.036 175.054 176.117 -0.044 0.000 1.305 539 I CA -1.525 59.739 61.300 -0.060 0.000 1.307 539 I CB -0.743 37.117 38.000 -0.232 0.000 1.365 539 I HN 0.129 nan 8.210 nan 0.000 0.629 540 P HA -0.108 nan 4.420 nan 0.000 0.198 540 P C 0.067 177.347 177.300 -0.033 0.000 1.043 540 P CA 1.026 64.110 63.100 -0.027 0.000 0.892 540 P CB -0.271 31.416 31.700 -0.022 0.000 0.701 541 A N -0.828 121.969 122.820 -0.038 0.000 2.470 541 A HA 0.218 4.547 4.320 0.014 0.000 0.290 541 A C 0.933 178.489 177.584 -0.047 0.000 1.120 541 A CA 1.172 53.186 52.037 -0.038 0.000 1.013 541 A CB -1.553 17.422 19.000 -0.041 0.000 0.914 541 A HN 0.409 nan 8.150 nan 0.000 0.525 542 A N 1.196 123.994 122.820 -0.035 0.000 2.511 542 A HA 0.212 4.541 4.320 0.014 0.000 0.201 542 A C 1.362 178.932 177.584 -0.023 0.000 1.628 542 A CA 0.632 52.647 52.037 -0.037 0.000 1.578 542 A CB -0.705 18.278 19.000 -0.029 0.000 1.443 542 A HN 0.983 nan 8.150 nan 0.000 0.514 543 S N 0.761 116.453 115.700 -0.013 0.000 2.671 543 S HA 0.217 4.696 4.470 0.014 0.000 0.220 543 S C 0.752 175.351 174.600 -0.002 0.000 0.951 543 S CA 0.770 58.967 58.200 -0.004 0.000 0.932 543 S CB 0.050 63.250 63.200 0.000 0.000 0.777 543 S HN 0.600 nan 8.310 nan 0.000 0.508 544 Q N -0.178 119.618 119.800 -0.006 0.000 1.988 544 Q HA 0.302 4.651 4.340 0.014 0.000 0.202 544 Q C -0.479 175.521 176.000 0.001 0.000 0.760 544 Q CA -0.148 55.655 55.803 -0.000 0.000 0.940 544 Q CB 0.491 29.228 28.738 -0.001 0.000 1.214 544 Q HN 0.354 nan 8.270 nan 0.000 0.432 545 L N 3.391 124.608 121.223 -0.010 0.000 2.499 545 L HA -0.001 4.347 4.340 0.014 0.000 0.273 545 L C 0.084 176.968 176.870 0.024 0.000 1.195 545 L CA 0.151 54.984 54.840 -0.012 0.000 0.882 545 L CB 0.382 42.405 42.059 -0.060 0.000 1.133 545 L HN 0.275 nan 8.230 nan 0.000 0.483 546 D N 2.711 123.144 120.400 0.056 0.000 2.948 546 D HA 0.046 4.694 4.640 0.014 0.000 0.241 546 D C 0.377 176.803 176.300 0.209 0.000 1.198 546 D CA -0.206 53.853 54.000 0.099 0.000 0.926 546 D CB -0.172 40.679 40.800 0.086 0.000 1.151 546 D HN 0.144 nan 8.370 nan 0.000 0.441 547 L N 1.533 122.866 121.223 0.184 0.000 2.679 547 L HA 0.022 4.371 4.340 0.014 0.000 0.241 547 L C 1.313 178.440 176.870 0.428 0.000 1.441 547 L CA -0.017 55.013 54.840 0.316 0.000 1.181 547 L CB -1.466 40.601 42.059 0.013 0.000 1.451 547 L HN 0.284 nan 8.230 nan 0.000 0.446 548 S N 0.463 116.360 115.700 0.329 0.000 2.322 548 S HA -0.122 4.357 4.470 0.014 0.000 0.346 548 S C 1.141 175.833 174.600 0.154 0.000 1.313 548 S CA 0.565 58.840 58.200 0.124 0.000 2.356 548 S CB -0.842 62.336 63.200 -0.036 0.000 0.903 548 S HN 0.511 nan 8.310 nan 0.000 0.364 549 G N -0.990 107.839 108.800 0.049 0.000 4.649 549 G HA2 0.460 4.429 3.960 0.014 0.000 0.312 549 G HA3 0.460 4.429 3.960 0.014 0.000 0.312 549 G C -0.037 174.984 174.900 0.201 0.000 1.403 549 G CA -0.664 44.526 45.100 0.149 0.000 1.248 549 G HN 0.588 nan 8.290 nan 0.000 0.581 550 W N 0.597 121.889 121.300 -0.014 0.000 2.441 550 W HA 0.252 4.919 4.660 0.010 0.000 0.302 550 W C 0.572 176.729 176.519 -0.604 0.000 1.191 550 W CA 0.413 57.544 57.345 -0.357 0.000 1.327 550 W CB 0.014 29.056 29.460 -0.696 0.000 1.128 550 W HN 0.285 nan 8.180 nan 0.000 0.522 551 F N -0.200 120.008 119.950 0.430 0.000 2.389 551 F HA 0.346 4.877 4.527 0.006 0.000 0.327 551 F C 0.506 176.427 175.800 0.202 0.000 1.204 551 F CA -0.528 57.663 58.000 0.318 0.000 1.209 551 F CB -0.034 39.120 39.000 0.255 0.000 1.460 551 F HN -0.347 nan 8.300 nan 0.000 0.537 552 V N 0.184 120.259 119.914 0.268 0.000 2.950 552 V HA 0.636 4.765 4.120 0.014 0.000 0.231 552 V C 0.694 176.897 176.094 0.182 0.000 1.205 552 V CA 0.442 62.867 62.300 0.208 0.000 1.239 552 V CB 0.476 32.432 31.823 0.222 0.000 1.050 552 V HN 0.406 nan 8.190 nan 0.000 0.498 553 A N -0.519 122.327 122.820 0.043 0.000 2.589 553 A HA 0.718 5.047 4.320 0.014 0.000 0.296 553 A C -0.208 176.857 177.584 -0.865 0.000 1.062 553 A CA 0.128 52.043 52.037 -0.203 0.000 0.686 553 A CB 0.997 19.857 19.000 -0.233 0.000 1.282 553 A HN 0.469 nan 8.150 nan 0.000 0.404 554 G N -0.666 107.433 108.800 -1.168 0.000 2.467 554 G HA2 0.487 4.455 3.960 0.014 0.000 0.257 554 G HA3 0.487 4.455 3.960 0.014 0.000 0.257 554 G C -0.644 173.521 174.900 -1.226 0.000 1.227 554 G CA 0.064 44.168 45.100 -1.660 0.000 0.835 554 G HN 0.647 nan 8.290 nan 0.000 0.556 555 Y N 0.379 120.446 120.300 -0.389 0.000 2.742 555 Y HA 0.284 4.841 4.550 0.012 0.000 0.248 555 Y C 1.229 177.033 175.900 -0.160 0.000 1.132 555 Y CA -1.042 56.926 58.100 -0.220 0.000 1.142 555 Y CB 0.307 38.641 38.460 -0.210 0.000 1.222 555 Y HN 0.479 nan 8.280 nan 0.000 0.575 556 S N 1.066 116.715 115.700 -0.085 0.000 2.571 556 S HA 0.329 4.807 4.470 0.014 0.000 0.297 556 S C 1.376 175.993 174.600 0.029 0.000 1.234 556 S CA 1.483 59.677 58.200 -0.011 0.000 1.120 556 S CB -0.391 62.815 63.200 0.010 0.000 0.923 556 S HN 1.042 nan 8.310 nan 0.000 0.504 557 G N 3.575 112.396 108.800 0.034 0.000 2.159 557 G HA2 -0.217 3.752 3.960 0.014 0.000 0.256 557 G HA3 -0.217 3.752 3.960 0.014 0.000 0.256 557 G C 0.768 175.707 174.900 0.065 0.000 0.977 557 G CA 0.257 45.386 45.100 0.048 0.000 0.652 557 G HN 1.193 nan 8.290 nan 0.000 0.531 558 G N -0.088 108.754 108.800 0.072 0.000 2.985 558 G HA2 0.378 4.346 3.960 0.014 0.000 0.209 558 G HA3 0.378 4.346 3.960 0.014 0.000 0.209 558 G C 0.539 175.468 174.900 0.049 0.000 1.165 558 G CA 1.125 46.282 45.100 0.096 0.000 0.776 558 G HN 1.311 nan 8.290 nan 0.000 0.541 559 D N -0.699 119.707 120.400 0.011 0.000 2.723 559 D HA -0.169 4.480 4.640 0.014 0.000 0.236 559 D C 0.063 176.331 176.300 -0.054 0.000 1.138 559 D CA 0.314 54.303 54.000 -0.017 0.000 0.676 559 D CB -1.174 39.633 40.800 0.013 0.000 1.069 559 D HN 0.117 nan 8.370 nan 0.000 0.430 560 I N 0.718 121.223 120.570 -0.109 0.000 2.437 560 I HA 0.342 4.520 4.170 0.014 0.000 0.298 560 I C -0.000 176.003 176.117 -0.190 0.000 0.984 560 I CA -0.621 60.538 61.300 -0.236 0.000 1.214 560 I CB 1.300 38.978 38.000 -0.538 0.000 1.365 560 I HN 0.143 nan 8.210 nan 0.000 0.469 561 Y N 5.446 125.563 120.300 -0.305 0.000 2.592 561 Y HA 0.350 4.911 4.550 0.017 0.000 0.354 561 Y C -0.182 175.615 175.900 -0.173 0.000 1.063 561 Y CA -0.510 57.438 58.100 -0.252 0.000 1.205 561 Y CB 0.170 38.534 38.460 -0.160 0.000 1.106 561 Y HN 0.551 nan 8.280 nan 0.000 0.649 562 H N 2.466 121.170 119.070 -0.609 0.000 2.886 562 H HA 0.380 4.945 4.556 0.015 0.000 0.329 562 H C 0.304 175.314 175.328 -0.530 0.000 1.044 562 H CA 0.477 56.237 56.048 -0.480 0.000 1.456 562 H CB 1.016 30.540 29.762 -0.397 0.000 1.464 562 H HN 0.649 nan 8.280 nan 0.000 0.573 563 S N 0.000 115.563 115.700 -0.228 0.000 2.498 563 S HA 0.000 4.479 4.470 0.014 0.000 0.327 563 S CA 0.000 58.079 58.200 -0.201 0.000 1.107 563 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517