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 1nb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE KGGRKPARLI 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 YHSLS 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 0.000 174.569 174.600 -0.051 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 M N 2.880 122.443 119.600 -0.062 0.000 2.217 2 M HA 0.300 4.788 4.480 0.015 0.000 0.354 2 M C 1.853 178.042 176.300 -0.184 0.000 1.225 2 M CA -0.039 55.212 55.300 -0.082 0.000 1.137 2 M CB 0.793 33.366 32.600 -0.045 0.000 1.576 2 M HN 1.055 nan 8.290 nan 0.000 0.461 3 S N 2.772 118.295 115.700 -0.296 0.000 2.383 3 S HA -0.098 4.381 4.470 0.015 0.000 0.229 3 S C 0.152 174.358 174.600 -0.656 0.000 1.030 3 S CA 1.006 58.914 58.200 -0.487 0.000 1.002 3 S CB -0.165 62.656 63.200 -0.630 0.000 0.829 3 S HN 0.658 nan 8.310 nan 0.000 0.467 4 Y N -0.560 119.585 120.300 -0.259 0.000 2.571 4 Y HA 0.580 5.135 4.550 0.009 0.000 0.341 4 Y C -0.190 175.407 175.900 -0.504 0.000 1.076 4 Y CA -0.994 56.837 58.100 -0.448 0.000 1.029 4 Y CB 2.119 40.169 38.460 -0.683 0.000 1.308 4 Y HN -0.150 nan 8.280 nan 0.000 0.461 5 T N 1.615 115.899 114.554 -0.450 0.000 2.861 5 T HA 0.456 4.815 4.350 0.015 0.000 0.287 5 T C -1.557 172.834 174.700 -0.517 0.000 1.003 5 T CA -0.754 61.148 62.100 -0.331 0.000 0.977 5 T CB 0.644 69.440 68.868 -0.119 0.000 0.996 5 T HN 0.459 nan 8.240 nan 0.000 0.448 6 W N 1.090 122.447 121.300 0.095 0.000 2.736 6 W HA 0.405 5.068 4.660 0.005 0.000 0.335 6 W C 1.494 178.043 176.519 0.050 0.000 1.059 6 W CA -0.917 56.468 57.345 0.067 0.000 1.226 6 W CB 1.146 30.630 29.460 0.039 0.000 1.416 6 W HN 0.765 nan 8.180 nan 0.000 0.505 7 T N -2.180 112.538 114.554 0.274 0.000 3.009 7 T HA 0.298 4.657 4.350 0.015 0.000 0.258 7 T C 1.450 176.236 174.700 0.144 0.000 1.063 7 T CA 1.170 63.368 62.100 0.164 0.000 1.139 7 T CB -0.086 68.858 68.868 0.125 0.000 0.890 7 T HN 1.199 nan 8.240 nan 0.000 0.471 8 G N 1.129 110.027 108.800 0.163 0.000 2.336 8 G HA2 0.106 4.075 3.960 0.015 0.000 0.194 8 G HA3 0.106 4.075 3.960 0.015 0.000 0.194 8 G C 0.356 175.289 174.900 0.056 0.000 0.999 8 G CA -0.115 45.038 45.100 0.088 0.000 0.669 8 G HN 1.049 nan 8.290 nan 0.000 0.482 9 A N 1.965 124.830 122.820 0.076 0.000 2.483 9 A HA 0.601 4.930 4.320 0.015 0.000 0.238 9 A C 0.788 178.390 177.584 0.030 0.000 1.070 9 A CA 0.226 52.293 52.037 0.050 0.000 0.770 9 A CB 0.189 19.225 19.000 0.061 0.000 1.008 9 A HN 0.717 nan 8.150 nan 0.000 0.497 10 L N 1.664 122.889 121.223 0.004 0.000 2.439 10 L HA 0.368 4.717 4.340 0.015 0.000 0.259 10 L C 0.513 177.373 176.870 -0.016 0.000 1.129 10 L CA -0.149 54.675 54.840 -0.027 0.000 0.803 10 L CB 0.167 42.209 42.059 -0.029 0.000 1.161 10 L HN 0.564 nan 8.230 nan 0.000 0.462 11 I N 1.463 122.007 120.570 -0.044 0.000 2.337 11 I HA 0.147 4.326 4.170 0.015 0.000 0.291 11 I C 0.498 176.609 176.117 -0.011 0.000 1.046 11 I CA -0.054 61.233 61.300 -0.023 0.000 1.324 11 I CB 1.067 39.035 38.000 -0.053 0.000 1.409 11 I HN 0.711 nan 8.210 nan 0.000 0.494 12 T N 4.848 119.405 114.554 0.005 0.000 2.940 12 T HA 0.640 4.999 4.350 0.015 0.000 0.288 12 T C -2.568 172.146 174.700 0.023 0.000 1.033 12 T CA -2.002 60.105 62.100 0.010 0.000 1.033 12 T CB 2.041 70.914 68.868 0.009 0.000 1.079 12 T HN 0.277 nan 8.240 nan 0.000 0.496 13 P HA 0.346 nan 4.420 nan 0.000 0.280 13 P C 0.187 177.507 177.300 0.034 0.000 1.272 13 P CA -0.748 62.374 63.100 0.037 0.000 0.819 13 P CB 0.899 32.622 31.700 0.037 0.000 1.122 14 C N -1.085 118.239 119.300 0.040 0.000 2.863 14 C HA 0.885 5.354 4.460 0.015 0.000 0.284 14 C C 0.370 175.378 174.990 0.029 0.000 1.426 14 C CA -0.495 58.542 59.018 0.032 0.000 1.782 14 C CB -1.120 26.642 27.740 0.038 0.000 2.554 14 C HN 0.755 nan 8.230 nan 0.000 0.566 15 A N 0.127 122.967 122.820 0.033 0.000 2.452 15 A HA 0.767 5.096 4.320 0.015 0.000 0.294 15 A C -0.492 177.115 177.584 0.038 0.000 1.010 15 A CA 0.016 52.072 52.037 0.032 0.000 0.613 15 A CB -0.507 18.512 19.000 0.033 0.000 1.363 15 A HN 1.622 nan 8.150 nan 0.000 0.463 16 A N -0.064 122.779 122.820 0.039 0.000 2.425 16 A HA 0.561 4.890 4.320 0.015 0.000 0.242 16 A C -0.008 177.615 177.584 0.064 0.000 1.077 16 A CA 0.368 52.433 52.037 0.047 0.000 0.781 16 A CB -0.140 18.886 19.000 0.042 0.000 1.020 16 A HN 0.639 nan 8.150 nan 0.000 0.494 17 E N 1.061 121.306 120.200 0.075 0.000 2.185 17 E HA 0.354 4.713 4.350 0.015 0.000 0.261 17 E C -1.240 175.440 176.600 0.134 0.000 0.879 17 E CA -0.570 55.890 56.400 0.100 0.000 0.756 17 E CB 1.383 31.136 29.700 0.088 0.000 1.152 17 E HN 0.634 nan 8.360 nan 0.000 0.416 18 E N 0.896 121.207 120.200 0.185 0.000 2.373 18 E HA 0.078 4.437 4.350 0.015 0.000 0.267 18 E C 0.373 177.183 176.600 0.350 0.000 1.032 18 E CA 0.201 56.752 56.400 0.252 0.000 0.889 18 E CB 0.885 30.765 29.700 0.300 0.000 0.984 18 E HN 0.531 nan 8.360 nan 0.000 0.425 19 S N 1.591 117.500 115.700 0.348 0.000 2.679 19 S HA 0.252 4.731 4.470 0.015 0.000 0.258 19 S C 0.296 175.185 174.600 0.482 0.000 1.068 19 S CA -0.431 57.994 58.200 0.374 0.000 1.115 19 S CB 0.445 63.790 63.200 0.240 0.000 1.078 19 S HN 0.193 nan 8.310 nan 0.000 0.603 20 K N 0.939 121.587 120.400 0.412 0.000 2.267 20 K HA 0.525 4.854 4.320 0.015 0.000 0.246 20 K C -1.498 175.210 176.600 0.180 0.000 0.954 20 K CA -0.895 55.593 56.287 0.335 0.000 0.824 20 K CB 2.095 34.711 32.500 0.192 0.000 1.167 20 K HN 0.146 nan 8.250 nan 0.000 0.431 21 L N 3.691 125.042 121.223 0.214 0.000 2.319 21 L HA 0.256 4.605 4.340 0.015 0.000 0.280 21 L C -2.405 174.397 176.870 -0.112 0.000 1.099 21 L CA -1.370 53.455 54.840 -0.025 0.000 0.828 21 L CB 0.355 42.532 42.059 0.197 0.000 1.150 21 L HN 0.381 nan 8.230 nan 0.000 0.442 22 P HA 0.146 nan 4.420 nan 0.000 0.272 22 P C -0.591 176.587 177.300 -0.205 0.000 1.223 22 P CA -0.175 62.806 63.100 -0.199 0.000 0.784 22 P CB 0.519 32.093 31.700 -0.210 0.000 0.923 23 I N 2.209 122.634 120.570 -0.241 0.000 2.308 23 I HA 0.233 4.412 4.170 0.015 0.000 0.293 23 I C -0.355 175.681 176.117 -0.135 0.000 1.078 23 I CA -0.065 61.076 61.300 -0.265 0.000 1.292 23 I CB -0.493 37.312 38.000 -0.325 0.000 1.423 23 I HN 0.334 nan 8.210 nan 0.000 0.493 24 N N 6.971 125.616 118.700 -0.091 0.000 2.225 24 N HA 0.532 5.280 4.740 0.015 0.000 0.298 24 N C -2.276 173.220 175.510 -0.024 0.000 1.076 24 N CA -1.615 51.401 53.050 -0.056 0.000 0.792 24 N CB 2.314 40.766 38.487 -0.059 0.000 1.498 24 N HN 0.159 nan 8.380 nan 0.000 0.474 25 P HA -0.124 nan 4.420 nan 0.000 0.215 25 P C 1.132 178.436 177.300 0.008 0.000 1.157 25 P CA 1.176 64.272 63.100 -0.006 0.000 0.868 25 P CB 0.266 31.958 31.700 -0.012 0.000 0.788 26 L N -0.259 120.967 121.223 0.006 0.000 2.027 26 L HA -0.148 4.201 4.340 0.015 0.000 0.206 26 L C 2.683 179.609 176.870 0.094 0.000 1.074 26 L CA 2.221 57.075 54.840 0.024 0.000 0.745 26 L CB -1.370 40.682 42.059 -0.011 0.000 0.898 26 L HN 0.104 nan 8.230 nan 0.000 0.433 27 S N -0.478 115.260 115.700 0.062 0.000 2.383 27 S HA -0.197 4.282 4.470 0.015 0.000 0.227 27 S C 1.716 176.354 174.600 0.064 0.000 1.026 27 S CA 1.422 59.661 58.200 0.065 0.000 0.981 27 S CB -0.703 62.518 63.200 0.036 0.000 0.818 27 S HN 0.387 nan 8.310 nan 0.000 0.472 28 N N 2.289 121.022 118.700 0.055 0.000 2.289 28 N HA -0.115 4.634 4.740 0.015 0.000 0.184 28 N C 1.750 177.295 175.510 0.059 0.000 1.016 28 N CA 1.443 54.532 53.050 0.065 0.000 0.872 28 N CB -0.412 38.105 38.487 0.051 0.000 0.973 28 N HN 0.655 nan 8.380 nan 0.000 0.433 29 S N -0.975 114.764 115.700 0.065 0.000 2.481 29 S HA -0.054 4.425 4.470 0.015 0.000 0.231 29 S C 1.691 176.354 174.600 0.104 0.000 0.996 29 S CA 0.452 58.684 58.200 0.052 0.000 0.942 29 S CB -0.186 63.037 63.200 0.039 0.000 0.768 29 S HN 0.358 nan 8.310 nan 0.000 0.520 30 L N 0.048 121.355 121.223 0.140 0.000 2.221 30 L HA 0.580 4.929 4.340 0.015 0.000 0.202 30 L C 0.196 177.137 176.870 0.119 0.000 1.074 30 L CA 0.889 55.823 54.840 0.157 0.000 0.795 30 L CB 0.143 42.033 42.059 -0.282 0.000 0.960 30 L HN 0.475 nan 8.230 nan 0.000 0.458 31 L N -0.614 120.643 121.223 0.058 0.000 2.528 31 L HA 0.393 4.742 4.340 0.015 0.000 0.267 31 L C 0.186 177.088 176.870 0.053 0.000 0.961 31 L CA -0.505 54.357 54.840 0.036 0.000 0.866 31 L CB 1.485 43.566 42.059 0.037 0.000 1.248 31 L HN -0.068 nan 8.230 nan 0.000 0.404 32 R N 0.720 121.219 120.500 -0.003 0.000 2.189 32 R HA 0.188 4.537 4.340 0.015 0.000 0.203 32 R C 0.329 176.719 176.300 0.149 0.000 1.012 32 R CA 0.685 56.825 56.100 0.066 0.000 1.015 32 R CB -0.002 30.312 30.300 0.024 0.000 0.938 32 R HN 0.596 nan 8.270 nan 0.000 0.472 33 H N 1.715 120.790 119.070 0.008 0.000 2.966 33 H HA 0.022 4.587 4.556 0.015 0.000 0.217 33 H C 0.824 176.105 175.328 -0.079 0.000 1.906 33 H CA -0.230 55.771 56.048 -0.078 0.000 1.351 33 H CB -0.063 29.681 29.762 -0.031 0.000 1.722 33 H HN 0.435 nan 8.280 nan 0.000 0.562 34 H N 0.228 119.403 119.070 0.175 0.000 2.457 34 H HA -0.139 4.426 4.556 0.015 0.000 0.297 34 H C 0.613 176.034 175.328 0.155 0.000 1.092 34 H CA 1.073 57.206 56.048 0.143 0.000 1.309 34 H CB -0.091 29.730 29.762 0.098 0.000 1.382 34 H HN 0.529 nan 8.280 nan 0.000 0.535 35 N N 0.292 118.935 118.700 -0.095 0.000 2.550 35 N HA 0.023 4.772 4.740 0.015 0.000 0.186 35 N C 1.422 177.002 175.510 0.115 0.000 1.110 35 N CA 0.377 53.468 53.050 0.069 0.000 0.912 35 N CB 0.060 38.530 38.487 -0.028 0.000 0.968 35 N HN 0.365 nan 8.380 nan 0.000 0.448 36 M N 0.157 119.833 119.600 0.126 0.000 2.541 36 M HA 0.076 4.564 4.480 0.015 0.000 0.252 36 M C -0.119 176.342 176.300 0.269 0.000 1.125 36 M CA 0.392 55.795 55.300 0.172 0.000 1.091 36 M CB 0.674 33.363 32.600 0.149 0.000 1.420 36 M HN -0.136 nan 8.290 nan 0.000 0.486 37 V N 1.402 121.483 119.914 0.277 0.000 2.407 37 V HA 0.267 4.396 4.120 0.015 0.000 0.278 37 V C -0.751 175.577 176.094 0.390 0.000 1.037 37 V CA -0.624 61.847 62.300 0.285 0.000 0.900 37 V CB 0.350 32.342 31.823 0.281 0.000 0.983 37 V HN 0.315 nan 8.190 nan 0.000 0.459 38 Y N 2.774 123.183 120.300 0.182 0.000 2.588 38 Y HA 0.916 5.475 4.550 0.015 0.000 0.343 38 Y C -0.403 175.451 175.900 -0.076 0.000 1.065 38 Y CA -1.367 56.825 58.100 0.153 0.000 1.038 38 Y CB 1.664 40.208 38.460 0.139 0.000 1.297 38 Y HN 0.666 nan 8.280 nan 0.000 0.467 39 A N 1.629 124.392 122.820 -0.095 0.000 2.337 39 A HA 0.688 5.017 4.320 0.015 0.000 0.329 39 A C -0.067 177.564 177.584 0.078 0.000 1.146 39 A CA -0.378 51.450 52.037 -0.349 0.000 0.800 39 A CB 0.564 19.175 19.000 -0.647 0.000 1.220 39 A HN 1.038 nan 8.150 nan 0.000 0.472 40 T N -0.133 114.467 114.554 0.078 0.000 2.860 40 T HA 0.592 4.951 4.350 0.015 0.000 0.299 40 T C 0.385 175.149 174.700 0.107 0.000 1.045 40 T CA 0.387 62.599 62.100 0.187 0.000 1.071 40 T CB 0.888 69.883 68.868 0.212 0.000 0.985 40 T HN 1.565 nan 8.240 nan 0.000 0.537 41 T N -1.989 112.630 114.554 0.108 0.000 2.787 41 T HA 0.445 4.804 4.350 0.015 0.000 0.297 41 T C 1.206 175.941 174.700 0.057 0.000 1.221 41 T CA -0.495 61.652 62.100 0.079 0.000 1.006 41 T CB 1.123 70.042 68.868 0.085 0.000 1.328 41 T HN 0.375 nan 8.240 nan 0.000 0.509 42 S N 0.027 115.754 115.700 0.045 0.000 2.402 42 S HA -0.146 4.333 4.470 0.015 0.000 0.233 42 S C 2.013 176.619 174.600 0.009 0.000 1.030 42 S CA 1.489 59.703 58.200 0.023 0.000 1.003 42 S CB -0.524 62.689 63.200 0.021 0.000 0.813 42 S HN 0.684 nan 8.310 nan 0.000 0.477 43 R N 1.290 121.802 120.500 0.020 0.000 2.170 43 R HA -0.095 4.254 4.340 0.015 0.000 0.242 43 R C 2.183 178.480 176.300 -0.006 0.000 1.145 43 R CA 1.604 57.709 56.100 0.008 0.000 0.984 43 R CB -0.382 29.929 30.300 0.019 0.000 0.869 43 R HN 0.556 nan 8.270 nan 0.000 0.455 44 S N -1.143 114.558 115.700 0.001 0.000 2.539 44 S HA 0.292 4.771 4.470 0.015 0.000 0.221 44 S C 1.771 176.351 174.600 -0.033 0.000 0.987 44 S CA 0.073 58.266 58.200 -0.012 0.000 0.929 44 S CB 0.910 64.115 63.200 0.008 0.000 0.832 44 S HN 0.278 nan 8.310 nan 0.000 0.492 45 A N 3.180 125.975 122.820 -0.042 0.000 1.903 45 A HA -0.169 4.160 4.320 0.015 0.000 0.219 45 A C 2.520 180.014 177.584 -0.149 0.000 1.191 45 A CA 2.452 54.440 52.037 -0.081 0.000 0.638 45 A CB -1.591 17.359 19.000 -0.082 0.000 0.823 45 A HN 0.962 nan 8.150 nan 0.000 0.451 46 S N -0.784 114.820 115.700 -0.160 0.000 2.400 46 S HA -0.132 4.347 4.470 0.015 0.000 0.232 46 S C 1.727 176.229 174.600 -0.163 0.000 1.025 46 S CA 1.569 59.641 58.200 -0.213 0.000 0.993 46 S CB -0.480 62.620 63.200 -0.166 0.000 0.808 46 S HN 0.225 nan 8.310 nan 0.000 0.478 47 L N 1.790 122.953 121.223 -0.100 0.000 2.056 47 L HA 0.156 4.505 4.340 0.015 0.000 0.207 47 L C 2.829 179.667 176.870 -0.053 0.000 1.078 47 L CA 1.662 56.463 54.840 -0.064 0.000 0.749 47 L CB -1.307 40.727 42.059 -0.042 0.000 0.901 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 R N -0.311 120.154 120.500 -0.059 0.000 2.090 48 R HA -0.114 4.235 4.340 0.015 0.000 0.228 48 R C 2.185 178.452 176.300 -0.056 0.000 1.110 48 R CA 1.266 57.349 56.100 -0.029 0.000 0.973 48 R CB -0.303 29.988 30.300 -0.014 0.000 0.869 48 R HN 0.427 nan 8.270 nan 0.000 0.440 49 Q N -0.023 119.668 119.800 -0.181 0.000 2.135 49 Q HA -0.164 4.185 4.340 0.015 0.000 0.204 49 Q C 1.698 177.644 176.000 -0.091 0.000 0.981 49 Q CA 1.513 57.136 55.803 -0.299 0.000 0.856 49 Q CB -0.014 28.258 28.738 -0.776 0.000 0.902 49 Q HN 0.154 nan 8.270 nan 0.000 0.425 50 K N 1.025 121.386 120.400 -0.066 0.000 2.002 50 K HA -0.132 4.197 4.320 0.015 0.000 0.209 50 K C 1.926 178.604 176.600 0.130 0.000 1.048 50 K CA 1.330 57.638 56.287 0.035 0.000 0.930 50 K CB -0.194 32.312 32.500 0.010 0.000 0.714 50 K HN 0.112 nan 8.250 nan 0.000 0.438 51 K N 0.472 120.939 120.400 0.111 0.000 2.103 51 K HA -0.083 4.246 4.320 0.015 0.000 0.207 51 K C 1.953 178.745 176.600 0.320 0.000 1.048 51 K CA 0.785 57.173 56.287 0.168 0.000 0.930 51 K CB -0.086 32.482 32.500 0.114 0.000 0.716 51 K HN -0.116 nan 8.250 nan 0.000 0.444 52 V N 1.065 121.152 119.914 0.289 0.000 3.461 52 V HA -0.052 4.077 4.120 0.015 0.000 0.267 52 V C 0.127 176.429 176.094 0.348 0.000 1.186 52 V CA 0.956 63.473 62.300 0.362 0.000 1.154 52 V CB 0.135 32.096 31.823 0.230 0.000 0.802 52 V HN 0.225 nan 8.190 nan 0.000 0.474 53 T N 3.193 117.982 114.554 0.392 0.000 2.753 53 T HA 0.595 4.954 4.350 0.015 0.000 0.297 53 T C -0.719 174.199 174.700 0.363 0.000 0.981 53 T CA -0.116 62.190 62.100 0.344 0.000 0.956 53 T CB 0.189 69.346 68.868 0.481 0.000 0.936 53 T HN 0.338 nan 8.240 nan 0.000 0.463 54 F N -0.034 120.018 119.950 0.171 0.000 2.741 54 F HA 0.627 5.161 4.527 0.012 0.000 0.311 54 F C -1.091 174.747 175.800 0.063 0.000 1.149 54 F CA -1.676 56.386 58.000 0.103 0.000 0.930 54 F CB 0.782 39.834 39.000 0.085 0.000 1.312 54 F HN 0.242 nan 8.300 nan 0.000 0.450 55 D N 0.729 121.300 120.400 0.285 0.000 2.302 55 D HA 0.535 5.184 4.640 0.015 0.000 0.248 55 D C -0.764 175.679 176.300 0.238 0.000 1.094 55 D CA -0.057 54.039 54.000 0.160 0.000 0.897 55 D CB 0.879 41.743 40.800 0.106 0.000 1.200 55 D HN 0.555 nan 8.370 nan 0.000 0.429 56 R N 1.946 122.528 120.500 0.137 0.000 2.540 56 R HA 0.551 4.900 4.340 0.015 0.000 0.287 56 R C -0.820 175.525 176.300 0.075 0.000 0.980 56 R CA -0.714 55.476 56.100 0.150 0.000 0.966 56 R CB 0.956 31.313 30.300 0.095 0.000 1.106 56 R HN 0.361 nan 8.270 nan 0.000 0.480 57 L N 2.205 123.467 121.223 0.065 0.000 2.322 57 L HA 0.509 4.858 4.340 0.015 0.000 0.281 57 L C -0.554 176.326 176.870 0.017 0.000 1.014 57 L CA -0.349 54.508 54.840 0.028 0.000 0.815 57 L CB 1.467 43.536 42.059 0.016 0.000 1.247 57 L HN 0.686 nan 8.230 nan 0.000 0.421 58 Q N 2.536 122.335 119.800 -0.002 0.000 2.263 58 Q HA 0.567 4.916 4.340 0.015 0.000 0.262 58 Q C -2.104 173.878 176.000 -0.029 0.000 0.984 58 Q CA -0.325 55.471 55.803 -0.011 0.000 0.813 58 Q CB 2.623 31.343 28.738 -0.029 0.000 1.299 58 Q HN 0.437 nan 8.270 nan 0.000 0.428 59 V N 5.560 125.463 119.914 -0.020 0.000 2.482 59 V HA 0.450 4.579 4.120 0.015 0.000 0.295 59 V C -0.557 175.535 176.094 -0.002 0.000 1.026 59 V CA -0.576 61.707 62.300 -0.028 0.000 0.856 59 V CB 1.602 33.407 31.823 -0.030 0.000 1.001 59 V HN 0.756 nan 8.190 nan 0.000 0.424 60 L N 5.477 126.654 121.223 -0.075 0.000 2.325 60 L HA 0.702 5.051 4.340 0.015 0.000 0.279 60 L C -0.093 176.782 176.870 0.008 0.000 1.054 60 L CA -0.421 54.337 54.840 -0.136 0.000 0.804 60 L CB 1.516 43.318 42.059 -0.428 0.000 1.200 60 L HN 0.722 nan 8.230 nan 0.000 0.436 61 D N -0.175 120.308 120.400 0.137 0.000 2.727 61 D HA 0.169 4.818 4.640 0.015 0.000 0.264 61 D C -0.162 176.218 176.300 0.132 0.000 1.101 61 D CA -0.555 53.516 54.000 0.117 0.000 1.122 61 D CB 1.028 41.897 40.800 0.114 0.000 1.390 61 D HN 0.307 nan 8.370 nan 0.000 0.606 62 D N -0.730 119.692 120.400 0.037 0.000 2.144 62 D HA -0.152 4.497 4.640 0.015 0.000 0.199 62 D C 1.760 178.091 176.300 0.051 0.000 0.984 62 D CA 1.253 55.250 54.000 -0.004 0.000 0.834 62 D CB -0.191 40.541 40.800 -0.112 0.000 0.955 62 D HN 0.392 nan 8.370 nan 0.000 0.465 63 H N -0.575 118.573 119.070 0.130 0.000 2.353 63 H HA -0.139 4.426 4.556 0.015 0.000 0.300 63 H C 2.015 177.410 175.328 0.112 0.000 1.090 63 H CA 0.974 57.094 56.048 0.120 0.000 1.327 63 H CB -0.691 29.163 29.762 0.154 0.000 1.383 63 H HN 0.324 nan 8.280 nan 0.000 0.508 64 Y N 1.837 122.211 120.300 0.124 0.000 2.145 64 Y HA -0.230 4.330 4.550 0.016 0.000 0.286 64 Y C 2.705 178.574 175.900 -0.053 0.000 1.145 64 Y CA 1.601 59.644 58.100 -0.094 0.000 1.148 64 Y CB -0.031 38.271 38.460 -0.264 0.000 0.981 64 Y HN -0.041 nan 8.280 nan 0.000 0.507 65 R N 0.170 120.807 120.500 0.229 0.000 2.096 65 R HA -0.156 4.193 4.340 0.015 0.000 0.235 65 R C 1.774 178.085 176.300 0.018 0.000 1.127 65 R CA 1.548 57.718 56.100 0.116 0.000 0.968 65 R CB -0.311 30.059 30.300 0.117 0.000 0.861 65 R HN 0.417 nan 8.270 nan 0.000 0.440 66 D N 0.057 120.481 120.400 0.040 0.000 2.084 66 D HA -0.134 4.514 4.640 0.015 0.000 0.194 66 D C 1.969 178.263 176.300 -0.010 0.000 0.990 66 D CA 1.172 55.189 54.000 0.028 0.000 0.826 66 D CB -0.336 40.507 40.800 0.072 0.000 0.971 66 D HN 0.002 nan 8.370 nan 0.000 0.453 67 V N 1.434 121.323 119.914 -0.042 0.000 2.343 67 V HA -0.190 3.939 4.120 0.015 0.000 0.247 67 V C 2.590 178.618 176.094 -0.110 0.000 1.051 67 V CA 0.975 63.227 62.300 -0.079 0.000 1.036 67 V CB -0.443 31.293 31.823 -0.146 0.000 0.654 67 V HN 0.238 nan 8.190 nan 0.000 0.451 68 L N -0.193 120.906 121.223 -0.206 0.000 2.012 68 L HA -0.255 4.094 4.340 0.015 0.000 0.210 68 L C 2.678 179.496 176.870 -0.088 0.000 1.073 68 L CA 2.026 56.748 54.840 -0.197 0.000 0.748 68 L CB -0.332 41.581 42.059 -0.243 0.000 0.891 68 L HN 0.340 nan 8.230 nan 0.000 0.431 69 K N -0.318 120.049 120.400 -0.054 0.000 2.097 69 K HA -0.209 4.120 4.320 0.015 0.000 0.206 69 K C 1.865 178.455 176.600 -0.016 0.000 1.049 69 K CA 1.643 57.915 56.287 -0.026 0.000 0.933 69 K CB -0.097 32.397 32.500 -0.010 0.000 0.717 69 K HN 0.439 nan 8.250 nan 0.000 0.442 70 E N 0.583 120.777 120.200 -0.009 0.000 2.077 70 E HA -0.176 4.183 4.350 0.015 0.000 0.193 70 E C 2.049 178.653 176.600 0.008 0.000 0.989 70 E CA 1.355 57.759 56.400 0.008 0.000 0.800 70 E CB -0.050 29.664 29.700 0.024 0.000 0.746 70 E HN 0.278 nan 8.360 nan 0.000 0.452 71 M N 0.569 120.172 119.600 0.005 0.000 2.086 71 M HA -0.162 4.327 4.480 0.015 0.000 0.261 71 M C 2.160 178.441 176.300 -0.032 0.000 1.067 71 M CA 1.359 56.655 55.300 -0.007 0.000 1.116 71 M CB -0.168 32.428 32.600 -0.006 0.000 1.348 71 M HN -0.056 nan 8.290 nan 0.000 0.407 72 K N 0.449 120.828 120.400 -0.034 0.000 2.103 72 K HA -0.107 4.222 4.320 0.015 0.000 0.207 72 K C 2.106 178.693 176.600 -0.020 0.000 1.048 72 K CA 1.561 57.830 56.287 -0.031 0.000 0.930 72 K CB -0.389 32.093 32.500 -0.030 0.000 0.716 72 K HN 0.322 nan 8.250 nan 0.000 0.444 73 A N 2.084 124.896 122.820 -0.015 0.000 1.933 73 A HA -0.175 4.154 4.320 0.015 0.000 0.218 73 A C 1.998 179.574 177.584 -0.013 0.000 1.175 73 A CA 1.413 53.444 52.037 -0.010 0.000 0.628 73 A CB -0.174 18.824 19.000 -0.004 0.000 0.814 73 A HN 0.122 nan 8.150 nan 0.000 0.444 74 K N -0.233 120.156 120.400 -0.020 0.000 2.057 74 K HA 0.008 4.337 4.320 0.015 0.000 0.206 74 K C 2.269 178.848 176.600 -0.036 0.000 1.050 74 K CA 1.225 57.495 56.287 -0.030 0.000 0.935 74 K CB -0.714 31.760 32.500 -0.043 0.000 0.715 74 K HN 0.434 nan 8.250 nan 0.000 0.439 75 A N 1.858 124.656 122.820 -0.036 0.000 1.972 75 A HA -0.155 4.174 4.320 0.015 0.000 0.219 75 A C 2.203 179.779 177.584 -0.013 0.000 1.169 75 A CA 2.100 54.120 52.037 -0.027 0.000 0.635 75 A CB -0.620 18.370 19.000 -0.016 0.000 0.810 75 A HN 0.422 nan 8.150 nan 0.000 0.446 76 S N -1.572 114.121 115.700 -0.011 0.000 2.537 76 S HA -0.078 4.401 4.470 0.015 0.000 0.240 76 S C 1.467 176.063 174.600 -0.005 0.000 0.981 76 S CA 1.649 59.846 58.200 -0.004 0.000 0.948 76 S CB -0.742 62.456 63.200 -0.004 0.000 0.759 76 S HN 0.414 nan 8.310 nan 0.000 0.531 77 T N 1.376 115.923 114.554 -0.012 0.000 3.081 77 T HA 0.267 4.626 4.350 0.015 0.000 0.255 77 T C 0.323 175.014 174.700 -0.015 0.000 1.113 77 T CA 0.155 62.247 62.100 -0.013 0.000 1.082 77 T CB -0.058 68.798 68.868 -0.020 0.000 0.939 77 T HN 0.261 nan 8.240 nan 0.000 0.506 78 V N 2.246 122.150 119.914 -0.016 0.000 2.607 78 V HA 0.403 4.532 4.120 0.015 0.000 0.289 78 V C 0.021 176.110 176.094 -0.007 0.000 1.053 78 V CA -0.708 61.581 62.300 -0.018 0.000 0.996 78 V CB 1.512 33.320 31.823 -0.025 0.000 0.995 78 V HN 0.109 nan 8.190 nan 0.000 0.476 79 K N 3.131 123.526 120.400 -0.008 0.000 2.376 79 K HA 0.773 5.102 4.320 0.015 0.000 0.257 79 K C -0.794 175.805 176.600 -0.002 0.000 0.939 79 K CA -0.422 55.865 56.287 -0.000 0.000 0.809 79 K CB 1.686 34.187 32.500 0.002 0.000 1.121 79 K HN 0.849 nan 8.250 nan 0.000 0.425 80 A N 3.757 126.579 122.820 0.003 0.000 2.356 80 A HA 0.574 4.903 4.320 0.015 0.000 0.323 80 A C -1.220 176.374 177.584 0.018 0.000 1.119 80 A CA -0.918 51.121 52.037 0.002 0.000 0.790 80 A CB 0.961 19.956 19.000 -0.009 0.000 1.273 80 A HN 0.838 nan 8.150 nan 0.000 0.452 81 K N 0.683 121.096 120.400 0.023 0.000 2.166 81 K HA 0.724 5.053 4.320 0.015 0.000 0.245 81 K C -0.801 175.824 176.600 0.041 0.000 0.967 81 K CA -0.825 55.480 56.287 0.030 0.000 0.863 81 K CB 1.053 33.567 32.500 0.024 0.000 1.107 81 K HN 0.447 nan 8.250 nan 0.000 0.436 82 L N -0.139 121.106 121.223 0.037 0.000 2.399 82 L HA 0.442 4.791 4.340 0.015 0.000 0.266 82 L C -0.442 176.419 176.870 -0.015 0.000 1.114 82 L CA -0.854 54.004 54.840 0.030 0.000 0.804 82 L CB -0.349 41.736 42.059 0.043 0.000 1.146 82 L HN 0.489 nan 8.230 nan 0.000 0.451 83 L N 1.468 122.669 121.223 -0.037 0.000 2.399 83 L HA 0.533 4.882 4.340 0.015 0.000 0.266 83 L C 0.824 177.611 176.870 -0.137 0.000 1.114 83 L CA 0.518 55.321 54.840 -0.062 0.000 0.804 83 L CB 1.386 43.412 42.059 -0.056 0.000 1.146 83 L HN 1.048 nan 8.230 nan 0.000 0.451 84 S N 1.930 117.557 115.700 -0.122 0.000 2.593 84 S HA 0.241 4.720 4.470 0.015 0.000 0.269 84 S C 1.434 175.926 174.600 -0.180 0.000 1.334 84 S CA -0.476 57.635 58.200 -0.149 0.000 1.015 84 S CB 0.292 63.428 63.200 -0.106 0.000 0.912 84 S HN 0.486 nan 8.310 nan 0.000 0.541 85 I N 0.814 121.262 120.570 -0.204 0.000 2.264 85 I HA -0.206 3.973 4.170 0.015 0.000 0.248 85 I C 2.812 178.841 176.117 -0.147 0.000 1.111 85 I CA 1.891 63.073 61.300 -0.197 0.000 1.382 85 I CB -0.403 37.484 38.000 -0.187 0.000 1.060 85 I HN 0.894 nan 8.210 nan 0.000 0.418 86 E N 1.139 121.264 120.200 -0.124 0.000 2.031 86 E HA -0.255 4.104 4.350 0.015 0.000 0.193 86 E C 2.043 178.578 176.600 -0.109 0.000 0.994 86 E CA 1.421 57.759 56.400 -0.103 0.000 0.800 86 E CB 0.020 29.670 29.700 -0.083 0.000 0.752 86 E HN 0.485 nan 8.360 nan 0.000 0.447 87 E N 0.146 120.279 120.200 -0.112 0.000 2.097 87 E HA -0.241 4.118 4.350 0.015 0.000 0.196 87 E C 2.036 178.532 176.600 -0.174 0.000 1.000 87 E CA 1.080 57.405 56.400 -0.125 0.000 0.804 87 E CB -0.184 29.450 29.700 -0.110 0.000 0.740 87 E HN 0.355 nan 8.360 nan 0.000 0.454 88 A N 0.722 123.438 122.820 -0.174 0.000 1.898 88 A HA -0.179 4.150 4.320 0.015 0.000 0.216 88 A C 2.429 179.916 177.584 -0.163 0.000 1.181 88 A CA 1.168 53.091 52.037 -0.190 0.000 0.620 88 A CB -0.785 18.123 19.000 -0.153 0.000 0.819 88 A HN 0.368 nan 8.150 nan 0.000 0.442 89 C N -0.439 118.783 119.300 -0.130 0.000 2.425 89 C HA -0.071 4.398 4.460 0.015 0.000 0.277 89 C C 2.601 177.520 174.990 -0.118 0.000 1.280 89 C CA 1.271 60.225 59.018 -0.107 0.000 1.744 89 C CB -1.060 26.626 27.740 -0.091 0.000 1.989 89 C HN 0.592 nan 8.230 nan 0.000 0.491 90 K N 0.528 120.855 120.400 -0.121 0.000 2.283 90 K HA -0.006 4.323 4.320 0.015 0.000 0.202 90 K C 1.404 177.932 176.600 -0.119 0.000 1.048 90 K CA 0.893 57.119 56.287 -0.102 0.000 0.948 90 K CB -0.155 32.296 32.500 -0.081 0.000 0.742 90 K HN 0.526 nan 8.250 nan 0.000 0.458 91 L N 0.805 121.907 121.223 -0.202 0.000 2.591 91 L HA 0.006 4.355 4.340 0.015 0.000 0.228 91 L C 0.322 177.059 176.870 -0.222 0.000 1.133 91 L CA 0.188 54.852 54.840 -0.293 0.000 0.880 91 L CB -0.016 41.745 42.059 -0.497 0.000 1.033 91 L HN -0.039 nan 8.230 nan 0.000 0.450 92 T N 2.742 117.187 114.554 -0.181 0.000 2.761 92 T HA 0.184 4.543 4.350 0.015 0.000 0.296 92 T C -2.279 172.244 174.700 -0.296 0.000 0.934 92 T CA -1.127 60.862 62.100 -0.184 0.000 1.091 92 T CB 0.734 69.520 68.868 -0.136 0.000 0.896 92 T HN -0.071 nan 8.240 nan 0.000 0.515 93 P HA 0.120 nan 4.420 nan 0.000 0.265 93 P C -2.066 174.901 177.300 -0.556 0.000 1.193 93 P CA -1.414 61.366 63.100 -0.534 0.000 0.765 93 P CB 0.389 31.955 31.700 -0.224 0.000 0.823 94 P HA -0.171 nan 4.420 nan 0.000 0.216 94 P C 0.899 177.828 177.300 -0.618 0.000 1.150 94 P CA 1.761 64.436 63.100 -0.709 0.000 0.843 94 P CB -0.174 30.995 31.700 -0.886 0.000 0.787 95 H N -2.439 116.520 119.070 -0.185 0.000 2.505 95 H HA 0.276 4.841 4.556 0.015 0.000 0.289 95 H C 0.521 175.782 175.328 -0.112 0.000 1.052 95 H CA -0.198 55.781 56.048 -0.115 0.000 1.156 95 H CB -0.236 29.479 29.762 -0.078 0.000 1.507 95 H HN 0.040 nan 8.280 nan 0.000 0.548 96 S N 1.157 116.814 115.700 -0.073 0.000 2.554 96 S HA 0.178 4.657 4.470 0.015 0.000 0.290 96 S C 0.701 175.261 174.600 -0.067 0.000 1.309 96 S CA -0.306 57.841 58.200 -0.089 0.000 1.047 96 S CB 0.410 63.547 63.200 -0.104 0.000 0.828 96 S HN 0.556 nan 8.310 nan 0.000 0.509 97 A N 3.821 126.583 122.820 -0.097 0.000 2.546 97 A HA 0.211 4.540 4.320 0.015 0.000 0.243 97 A C 0.526 178.092 177.584 -0.030 0.000 1.063 97 A CA -0.175 51.832 52.037 -0.051 0.000 0.757 97 A CB -0.160 18.813 19.000 -0.045 0.000 0.991 97 A HN 0.787 nan 8.150 nan 0.000 0.503 98 K N 2.219 122.594 120.400 -0.041 0.000 2.276 98 K HA 0.336 4.665 4.320 0.015 0.000 0.259 98 K C 0.391 176.894 176.600 -0.162 0.000 1.001 98 K CA 0.042 56.266 56.287 -0.105 0.000 0.927 98 K CB 0.390 32.829 32.500 -0.101 0.000 0.969 98 K HN 0.437 nan 8.250 nan 0.000 0.490 99 S N 0.218 115.698 115.700 -0.368 0.000 2.585 99 S HA 0.045 4.524 4.470 0.015 0.000 0.273 99 S C 0.549 174.929 174.600 -0.366 0.000 1.339 99 S CA -0.579 57.371 58.200 -0.416 0.000 1.028 99 S CB 0.537 63.169 63.200 -0.946 0.000 0.906 99 S HN 0.671 nan 8.310 nan 0.000 0.528 100 K N 2.484 122.638 120.400 -0.410 0.000 2.486 100 K HA 0.033 4.362 4.320 0.015 0.000 0.194 100 K C -0.194 175.966 176.600 -0.734 0.000 1.033 100 K CA 0.737 56.690 56.287 -0.557 0.000 1.004 100 K CB -0.089 32.009 32.500 -0.670 0.000 0.798 100 K HN 0.626 nan 8.250 nan 0.000 0.495 101 F N 0.547 120.348 119.950 -0.248 0.000 2.916 101 F HA 0.211 4.746 4.527 0.014 0.000 0.294 101 F C 1.360 177.086 175.800 -0.123 0.000 1.189 101 F CA -0.232 57.637 58.000 -0.219 0.000 1.369 101 F CB 0.533 39.280 39.000 -0.420 0.000 0.961 101 F HN 0.129 nan 8.300 nan 0.000 0.508 102 G N 0.335 109.103 108.800 -0.052 0.000 3.138 102 G HA2 -0.314 3.655 3.960 0.015 0.000 0.247 102 G HA3 -0.314 3.655 3.960 0.015 0.000 0.247 102 G C 0.163 175.049 174.900 -0.023 0.000 1.642 102 G CA -0.347 44.769 45.100 0.027 0.000 1.087 102 G HN 0.427 nan 8.290 nan 0.000 0.558 103 Y N 1.609 121.913 120.300 0.007 0.000 2.945 103 Y HA 0.324 4.883 4.550 0.015 0.000 0.350 103 Y C 0.954 176.861 175.900 0.013 0.000 1.279 103 Y CA 0.451 58.558 58.100 0.012 0.000 1.475 103 Y CB -0.054 38.422 38.460 0.027 0.000 1.330 103 Y HN 1.324 nan 8.280 nan 0.000 0.661 104 G N -0.367 108.481 108.800 0.080 0.000 3.105 104 G HA2 0.515 4.484 3.960 0.015 0.000 0.277 104 G HA3 0.515 4.484 3.960 0.015 0.000 0.277 104 G C 0.290 175.237 174.900 0.078 0.000 1.375 104 G CA -0.886 44.205 45.100 -0.015 0.000 0.962 104 G HN 1.067 nan 8.290 nan 0.000 0.541 105 A N -0.181 122.642 122.820 0.005 0.000 1.940 105 A HA -0.070 4.259 4.320 0.015 0.000 0.219 105 A C 2.199 179.756 177.584 -0.044 0.000 1.176 105 A CA 2.461 54.485 52.037 -0.023 0.000 0.631 105 A CB -0.627 18.317 19.000 -0.094 0.000 0.814 105 A HN 0.751 nan 8.150 nan 0.000 0.446 106 K N -0.247 120.124 120.400 -0.049 0.000 2.057 106 K HA -0.169 4.160 4.320 0.015 0.000 0.207 106 K C 1.227 177.814 176.600 -0.021 0.000 1.049 106 K CA 1.656 57.907 56.287 -0.059 0.000 0.931 106 K CB -0.458 32.014 32.500 -0.046 0.000 0.714 106 K HN 0.283 nan 8.250 nan 0.000 0.440 107 D N 1.087 121.505 120.400 0.030 0.000 2.104 107 D HA -0.141 4.508 4.640 0.015 0.000 0.194 107 D C 2.126 178.440 176.300 0.024 0.000 0.994 107 D CA 1.372 55.402 54.000 0.050 0.000 0.830 107 D CB -0.326 40.557 40.800 0.138 0.000 0.959 107 D HN 0.082 nan 8.370 nan 0.000 0.452 108 V N 1.091 121.041 119.914 0.060 0.000 2.343 108 V HA -0.242 3.887 4.120 0.015 0.000 0.247 108 V C 2.603 178.674 176.094 -0.039 0.000 1.051 108 V CA 1.858 64.168 62.300 0.017 0.000 1.036 108 V CB -0.457 31.409 31.823 0.072 0.000 0.654 108 V HN 0.163 nan 8.190 nan 0.000 0.451 109 R N 0.548 121.015 120.500 -0.056 0.000 2.120 109 R HA -0.155 4.194 4.340 0.015 0.000 0.234 109 R C 1.665 177.927 176.300 -0.063 0.000 1.123 109 R CA 1.927 57.978 56.100 -0.081 0.000 0.975 109 R CB -0.243 29.987 30.300 -0.117 0.000 0.866 109 R HN 0.499 nan 8.270 nan 0.000 0.446 110 N N 0.905 119.576 118.700 -0.049 0.000 2.398 110 N HA 0.055 4.804 4.740 0.015 0.000 0.188 110 N C 0.031 175.514 175.510 -0.045 0.000 1.122 110 N CA 0.473 53.498 53.050 -0.042 0.000 0.866 110 N CB 0.273 38.741 38.487 -0.031 0.000 0.970 110 N HN 0.244 nan 8.380 nan 0.000 0.462 111 L N 0.869 122.060 121.223 -0.055 0.000 3.717 111 L HA -0.229 4.120 4.340 0.015 0.000 0.414 111 L C 0.358 177.191 176.870 -0.062 0.000 1.228 111 L CA -0.021 54.779 54.840 -0.065 0.000 0.918 111 L CB -2.457 39.565 42.059 -0.062 0.000 1.865 111 L HN 0.182 nan 8.230 nan 0.000 0.922 112 S N -1.709 113.957 115.700 -0.056 0.000 2.576 112 S HA 0.160 4.639 4.470 0.015 0.000 0.272 112 S C 1.346 175.905 174.600 -0.069 0.000 1.352 112 S CA 0.296 58.467 58.200 -0.048 0.000 1.021 112 S CB 1.870 65.053 63.200 -0.028 0.000 0.887 112 S HN 0.354 nan 8.310 nan 0.000 0.542 113 S N 1.722 117.391 115.700 -0.052 0.000 2.359 113 S HA -0.220 4.259 4.470 0.015 0.000 0.224 113 S C 2.158 176.713 174.600 -0.074 0.000 1.035 113 S CA 1.693 59.859 58.200 -0.056 0.000 1.018 113 S CB -0.724 62.456 63.200 -0.034 0.000 0.876 113 S HN 0.892 nan 8.310 nan 0.000 0.448 114 R N 0.720 121.178 120.500 -0.069 0.000 2.115 114 R HA 0.201 4.550 4.340 0.015 0.000 0.226 114 R C 2.314 178.470 176.300 -0.240 0.000 1.100 114 R CA 1.270 57.322 56.100 -0.080 0.000 0.980 114 R CB -0.784 29.512 30.300 -0.007 0.000 0.875 114 R HN 0.350 nan 8.270 nan 0.000 0.445 115 A N 1.953 124.557 122.820 -0.360 0.000 1.877 115 A HA -0.107 4.222 4.320 0.015 0.000 0.216 115 A C 2.447 179.762 177.584 -0.449 0.000 1.186 115 A CA 1.754 53.326 52.037 -0.776 0.000 0.620 115 A CB -0.811 17.909 19.000 -0.467 0.000 0.822 115 A HN 0.330 nan 8.150 nan 0.000 0.443 116 V N -1.118 118.653 119.914 -0.238 0.000 2.515 116 V HA -0.183 3.946 4.120 0.015 0.000 0.250 116 V C 1.795 177.810 176.094 -0.133 0.000 1.058 116 V CA 2.393 64.593 62.300 -0.166 0.000 1.064 116 V CB -1.066 30.683 31.823 -0.122 0.000 0.675 116 V HN 0.452 nan 8.190 nan 0.000 0.461 117 N N 0.314 118.948 118.700 -0.110 0.000 2.142 117 N HA -0.178 4.571 4.740 0.015 0.000 0.186 117 N C 1.927 177.409 175.510 -0.046 0.000 1.023 117 N CA 2.040 55.051 53.050 -0.064 0.000 0.852 117 N CB -0.826 37.638 38.487 -0.037 0.000 0.998 117 N HN 0.821 nan 8.380 nan 0.000 0.424 118 H N 0.904 119.878 119.070 -0.161 0.000 2.353 118 H HA 0.033 4.598 4.556 0.015 0.000 0.300 118 H C 2.041 177.322 175.328 -0.078 0.000 1.090 118 H CA 1.019 56.995 56.048 -0.119 0.000 1.327 118 H CB -0.009 29.710 29.762 -0.073 0.000 1.383 118 H HN 0.121 nan 8.280 nan 0.000 0.508 119 I N 0.631 121.083 120.570 -0.196 0.000 2.208 119 I HA -0.286 3.893 4.170 0.015 0.000 0.245 119 I C 2.878 178.930 176.117 -0.108 0.000 1.097 119 I CA 1.154 62.358 61.300 -0.161 0.000 1.363 119 I CB -0.255 37.683 38.000 -0.103 0.000 1.051 119 I HN 0.223 nan 8.210 nan 0.000 0.413 120 R N 0.493 120.938 120.500 -0.092 0.000 2.081 120 R HA -0.158 4.191 4.340 0.015 0.000 0.235 120 R C 2.574 178.880 176.300 0.010 0.000 1.131 120 R CA 1.893 57.977 56.100 -0.025 0.000 0.960 120 R CB -0.347 29.930 30.300 -0.038 0.000 0.856 120 R HN 0.478 nan 8.270 nan 0.000 0.436 121 S N -0.163 115.492 115.700 -0.074 0.000 2.436 121 S HA -0.037 4.442 4.470 0.015 0.000 0.228 121 S C 2.060 176.591 174.600 -0.115 0.000 1.014 121 S CA 0.767 58.919 58.200 -0.079 0.000 0.950 121 S CB -0.153 62.994 63.200 -0.088 0.000 0.784 121 S HN 0.044 nan 8.310 nan 0.000 0.504 122 V N 0.934 120.726 119.914 -0.204 0.000 2.358 122 V HA -0.111 4.018 4.120 0.015 0.000 0.246 122 V C 2.217 178.307 176.094 -0.007 0.000 1.047 122 V CA 1.778 63.980 62.300 -0.163 0.000 1.035 122 V CB -0.940 30.751 31.823 -0.219 0.000 0.658 122 V HN 0.740 nan 8.190 nan 0.000 0.452 123 W N 0.700 121.920 121.300 -0.132 0.000 2.381 123 W HA -0.131 4.539 4.660 0.016 0.000 0.301 123 W C 2.356 178.832 176.519 -0.071 0.000 1.205 123 W CA 1.586 58.880 57.345 -0.085 0.000 1.285 123 W CB 0.003 29.419 29.460 -0.074 0.000 1.133 123 W HN 0.246 nan 8.180 nan 0.000 0.521 124 E N 0.658 120.887 120.200 0.047 0.000 2.150 124 E HA -0.209 4.150 4.350 0.015 0.000 0.193 124 E C 1.535 178.064 176.600 -0.119 0.000 0.985 124 E CA 1.731 58.105 56.400 -0.043 0.000 0.814 124 E CB -0.546 29.166 29.700 0.021 0.000 0.752 124 E HN 0.414 nan 8.360 nan 0.000 0.466 125 D N -0.527 119.810 120.400 -0.105 0.000 2.178 125 D HA -0.139 4.510 4.640 0.015 0.000 0.202 125 D C 1.837 178.046 176.300 -0.152 0.000 0.974 125 D CA 0.421 54.356 54.000 -0.109 0.000 0.841 125 D CB 0.108 40.853 40.800 -0.091 0.000 0.953 125 D HN 0.011 nan 8.370 nan 0.000 0.478 126 L N 0.321 121.412 121.223 -0.219 0.000 2.093 126 L HA 0.009 4.358 4.340 0.015 0.000 0.208 126 L C 2.066 178.744 176.870 -0.319 0.000 1.085 126 L CA 1.256 55.928 54.840 -0.281 0.000 0.755 126 L CB -0.599 41.230 42.059 -0.383 0.000 0.904 126 L HN 0.276 nan 8.230 nan 0.000 0.435 127 L N -1.535 119.463 121.223 -0.375 0.000 2.217 127 L HA -0.148 4.201 4.340 0.015 0.000 0.211 127 L C 2.124 178.892 176.870 -0.170 0.000 1.107 127 L CA 0.936 55.598 54.840 -0.297 0.000 0.783 127 L CB -0.341 41.546 42.059 -0.288 0.000 0.919 127 L HN 0.316 nan 8.230 nan 0.000 0.442 128 E N -0.952 119.165 120.200 -0.139 0.000 2.166 128 E HA -0.049 4.310 4.350 0.015 0.000 0.192 128 E C 0.371 176.924 176.600 -0.079 0.000 0.967 128 E CA 0.129 56.474 56.400 -0.092 0.000 0.840 128 E CB 0.415 30.072 29.700 -0.072 0.000 0.795 128 E HN 0.152 nan 8.360 nan 0.000 0.470 129 D N 0.102 120.450 120.400 -0.087 0.000 2.349 129 D HA 0.095 4.744 4.640 0.015 0.000 0.232 129 D C -0.310 175.944 176.300 -0.077 0.000 1.071 129 D CA -0.121 53.838 54.000 -0.069 0.000 0.832 129 D CB 1.471 42.235 40.800 -0.060 0.000 1.086 129 D HN -0.167 nan 8.370 nan 0.000 0.504 130 T N 2.701 117.217 114.554 -0.063 0.000 3.134 130 T HA 0.181 4.540 4.350 0.015 0.000 0.260 130 T C 0.953 175.624 174.700 -0.048 0.000 1.027 130 T CA -0.067 61.996 62.100 -0.063 0.000 0.913 130 T CB 0.615 69.451 68.868 -0.054 0.000 1.046 130 T HN 0.461 nan 8.240 nan 0.000 0.553 131 E N 0.516 120.691 120.200 -0.040 0.000 2.502 131 E HA 0.085 4.444 4.350 0.015 0.000 0.206 131 E C -0.062 176.528 176.600 -0.016 0.000 0.821 131 E CA 0.051 56.436 56.400 -0.026 0.000 1.354 131 E CB 0.554 30.243 29.700 -0.020 0.000 1.336 131 E HN 0.152 nan 8.360 nan 0.000 0.675 132 T N 4.811 119.354 114.554 -0.018 0.000 2.792 132 T HA 0.076 4.435 4.350 0.015 0.000 0.286 132 T C -2.506 172.193 174.700 -0.001 0.000 0.970 132 T CA -0.746 61.352 62.100 -0.004 0.000 1.187 132 T CB 0.435 69.299 68.868 -0.006 0.000 0.915 132 T HN -0.098 nan 8.240 nan 0.000 0.529 133 P HA 0.144 nan 4.420 nan 0.000 0.265 133 P C -0.144 177.156 177.300 0.000 0.000 1.193 133 P CA -0.072 63.039 63.100 0.020 0.000 0.765 133 P CB 0.378 32.130 31.700 0.087 0.000 0.823 134 I N 2.687 123.240 120.570 -0.029 0.000 2.342 134 I HA 0.113 4.292 4.170 0.015 0.000 0.291 134 I C 0.940 177.044 176.117 -0.022 0.000 1.010 134 I CA -0.407 60.882 61.300 -0.017 0.000 1.308 134 I CB 0.657 38.636 38.000 -0.035 0.000 1.400 134 I HN 0.323 nan 8.210 nan 0.000 0.488 135 D N 4.672 125.075 120.400 0.006 0.000 2.449 135 D HA 0.135 4.784 4.640 0.015 0.000 0.236 135 D C -0.264 176.011 176.300 -0.042 0.000 1.149 135 D CA 0.502 54.493 54.000 -0.015 0.000 0.878 135 D CB 0.766 41.572 40.800 0.010 0.000 1.198 135 D HN 0.620 nan 8.370 nan 0.000 0.446 136 T N -1.026 113.475 114.554 -0.089 0.000 2.896 136 T HA 0.590 4.949 4.350 0.015 0.000 0.297 136 T C -0.411 174.150 174.700 -0.232 0.000 1.108 136 T CA -0.980 61.034 62.100 -0.143 0.000 1.004 136 T CB 1.529 70.334 68.868 -0.106 0.000 1.159 136 T HN 0.194 nan 8.240 nan 0.000 0.499 137 T N 2.050 116.322 114.554 -0.470 0.000 2.867 137 T HA 0.627 4.986 4.350 0.015 0.000 0.282 137 T C -0.450 173.984 174.700 -0.443 0.000 1.000 137 T CA -0.617 61.178 62.100 -0.509 0.000 1.042 137 T CB 0.822 69.222 68.868 -0.781 0.000 0.973 137 T HN 0.732 nan 8.240 nan 0.000 0.465 138 I N 3.702 124.165 120.570 -0.178 0.000 2.441 138 I HA 0.582 4.761 4.170 0.015 0.000 0.295 138 I C -1.131 174.997 176.117 0.018 0.000 0.994 138 I CA -0.807 60.477 61.300 -0.027 0.000 1.144 138 I CB 0.831 38.871 38.000 0.068 0.000 1.314 138 I HN 0.412 nan 8.210 nan 0.000 0.445 139 M N 6.148 125.809 119.600 0.101 0.000 2.550 139 M HA 0.496 4.985 4.480 0.015 0.000 0.292 139 M C -0.688 175.678 176.300 0.110 0.000 1.221 139 M CA -0.613 54.761 55.300 0.124 0.000 0.873 139 M CB 1.824 34.557 32.600 0.222 0.000 1.727 139 M HN 0.615 nan 8.290 nan 0.000 0.459 140 A N 2.114 124.982 122.820 0.080 0.000 2.320 140 A HA 0.461 4.790 4.320 0.015 0.000 0.287 140 A C -0.019 177.612 177.584 0.079 0.000 1.181 140 A CA -0.444 51.633 52.037 0.067 0.000 0.831 140 A CB 0.342 19.367 19.000 0.042 0.000 1.102 140 A HN 0.768 nan 8.150 nan 0.000 0.513 141 K N 1.786 122.235 120.400 0.082 0.000 2.237 141 K HA 0.320 4.649 4.320 0.015 0.000 0.270 141 K C -0.186 176.442 176.600 0.046 0.000 1.015 141 K CA -0.081 56.247 56.287 0.068 0.000 0.949 141 K CB 0.654 33.199 32.500 0.075 0.000 0.976 141 K HN 0.556 nan 8.250 nan 0.000 0.472 142 S N 3.269 118.975 115.700 0.010 0.000 2.461 142 S HA 0.217 4.696 4.470 0.015 0.000 0.322 142 S C -1.333 173.182 174.600 -0.142 0.000 1.063 142 S CA -0.648 57.531 58.200 -0.036 0.000 1.120 142 S CB 0.282 63.473 63.200 -0.015 0.000 0.968 142 S HN 0.619 nan 8.310 nan 0.000 0.467 143 E N 2.198 122.275 120.200 -0.206 0.000 2.288 143 E HA 0.497 4.856 4.350 0.015 0.000 0.268 143 E C -0.872 175.271 176.600 -0.761 0.000 0.885 143 E CA -1.110 55.021 56.400 -0.449 0.000 0.767 143 E CB 2.157 31.609 29.700 -0.414 0.000 1.220 143 E HN 0.474 nan 8.360 nan 0.000 0.427 144 V N 0.704 120.029 119.914 -0.982 0.000 2.532 144 V HA 0.706 4.835 4.120 0.015 0.000 0.295 144 V C -1.208 174.196 176.094 -1.149 0.000 1.041 144 V CA -0.104 61.579 62.300 -1.029 0.000 0.926 144 V CB 0.227 31.444 31.823 -1.011 0.000 0.992 144 V HN 0.621 nan 8.190 nan 0.000 0.457 145 F N 3.321 122.850 119.950 -0.701 0.000 2.675 145 F HA 0.695 5.231 4.527 0.015 0.000 0.324 145 F C 0.080 175.629 175.800 -0.418 0.000 1.106 145 F CA -0.699 56.993 58.000 -0.512 0.000 0.970 145 F CB 1.485 40.200 39.000 -0.475 0.000 1.385 145 F HN 0.814 nan 8.300 nan 0.000 0.489 146 C N 2.645 122.012 119.300 0.112 0.000 2.358 146 C HA 0.768 5.237 4.460 0.015 0.000 0.342 146 C C 0.060 175.234 174.990 0.306 0.000 1.234 146 C CA -0.745 58.373 59.018 0.167 0.000 1.969 146 C CB -0.021 27.784 27.740 0.108 0.000 2.346 146 C HN 0.693 nan 8.230 nan 0.000 0.525 147 V N 5.361 125.490 119.914 0.359 0.000 2.788 147 V HA 0.189 4.318 4.120 0.015 0.000 0.307 147 V C 0.244 176.420 176.094 0.137 0.000 1.069 147 V CA 0.084 62.547 62.300 0.271 0.000 1.173 147 V CB -0.004 31.900 31.823 0.135 0.000 0.925 147 V HN 1.066 nan 8.190 nan 0.000 0.492 148 Q N 4.560 124.410 119.800 0.082 0.000 2.354 148 Q HA 0.330 4.679 4.340 0.015 0.000 0.244 148 Q C -1.872 174.139 176.000 0.017 0.000 0.969 148 Q CA -1.016 54.807 55.803 0.034 0.000 0.885 148 Q CB 0.757 29.496 28.738 0.003 0.000 1.241 148 Q HN 0.535 nan 8.270 nan 0.000 0.461 149 P HA -0.312 nan 4.420 nan 0.000 0.211 149 P C -0.587 176.712 177.300 -0.002 0.000 1.038 149 P CA 1.950 65.053 63.100 0.004 0.000 0.988 149 P CB -0.243 31.456 31.700 -0.001 0.000 0.758 150 E N 1.742 121.938 120.200 -0.008 0.000 2.491 150 E HA -0.076 4.283 4.350 0.015 0.000 0.250 150 E C -0.211 176.380 176.600 -0.016 0.000 1.061 150 E CA 0.286 56.678 56.400 -0.012 0.000 0.942 150 E CB -0.510 29.180 29.700 -0.015 0.000 0.957 150 E HN 0.281 nan 8.360 nan 0.000 0.480 151 K N 2.382 122.773 120.400 -0.016 0.000 2.386 151 K HA -0.137 4.192 4.320 0.015 0.000 0.255 151 K C 0.992 177.573 176.600 -0.032 0.000 1.134 151 K CA 1.351 57.626 56.287 -0.021 0.000 1.203 151 K CB -0.458 32.029 32.500 -0.022 0.000 0.768 151 K HN 0.912 nan 8.250 nan 0.000 0.501 152 G N 2.623 111.400 108.800 -0.040 0.000 2.947 152 G HA2 -0.272 3.696 3.960 0.015 0.000 0.251 152 G HA3 -0.272 3.696 3.960 0.015 0.000 0.251 152 G C 0.595 175.452 174.900 -0.073 0.000 1.481 152 G CA 0.137 45.194 45.100 -0.071 0.000 1.006 152 G HN 1.292 nan 8.290 nan 0.000 0.561 153 G N 0.875 109.635 108.800 -0.067 0.000 2.379 153 G HA2 -0.250 3.719 3.960 0.015 0.000 0.297 153 G HA3 -0.250 3.719 3.960 0.015 0.000 0.297 153 G C 0.523 175.378 174.900 -0.076 0.000 1.004 153 G CA 1.795 46.860 45.100 -0.059 0.000 0.921 153 G HN 0.904 nan 8.290 nan 0.000 0.511 154 R N -0.390 120.029 120.500 -0.136 0.000 2.734 154 R HA 0.266 4.615 4.340 0.015 0.000 0.266 154 R C 0.646 176.897 176.300 -0.082 0.000 1.044 154 R CA 0.259 56.239 56.100 -0.199 0.000 1.128 154 R CB 0.494 30.515 30.300 -0.465 0.000 1.010 154 R HN 0.325 nan 8.270 nan 0.000 0.461 155 K N 3.728 124.134 120.400 0.009 0.000 2.234 155 K HA 0.250 4.579 4.320 0.015 0.000 0.282 155 K C -1.992 174.634 176.600 0.045 0.000 1.039 155 K CA -1.505 54.757 56.287 -0.042 0.000 0.928 155 K CB 0.950 33.295 32.500 -0.258 0.000 1.039 155 K HN 0.399 nan 8.250 nan 0.000 0.470 156 P HA 0.095 nan 4.420 nan 0.000 0.276 156 P C -0.815 176.533 177.300 0.080 0.000 1.252 156 P CA -0.518 62.607 63.100 0.042 0.000 0.802 156 P CB 0.840 32.545 31.700 0.008 0.000 1.035 157 A N 2.333 125.206 122.820 0.087 0.000 2.425 157 A HA 0.182 4.511 4.320 0.015 0.000 0.242 157 A C 0.691 178.328 177.584 0.089 0.000 1.077 157 A CA -0.185 51.916 52.037 0.106 0.000 0.781 157 A CB -0.129 18.921 19.000 0.084 0.000 1.020 157 A HN 0.456 nan 8.150 nan 0.000 0.494 158 R N 0.171 120.739 120.500 0.114 0.000 2.528 158 R HA 0.516 4.865 4.340 0.015 0.000 0.271 158 R C -0.831 175.528 176.300 0.099 0.000 1.056 158 R CA -0.391 55.776 56.100 0.111 0.000 1.117 158 R CB 0.658 31.039 30.300 0.136 0.000 1.085 158 R HN 0.662 nan 8.270 nan 0.000 0.530 159 L N 2.504 123.789 121.223 0.103 0.000 2.325 159 L HA 0.540 4.889 4.340 0.015 0.000 0.278 159 L C -0.363 176.597 176.870 0.150 0.000 1.023 159 L CA -1.035 53.869 54.840 0.106 0.000 0.811 159 L CB 1.508 43.611 42.059 0.074 0.000 1.249 159 L HN 0.433 nan 8.230 nan 0.000 0.431 160 I N 2.560 123.237 120.570 0.178 0.000 2.509 160 I HA 0.546 4.725 4.170 0.015 0.000 0.293 160 I C -0.961 175.329 176.117 0.288 0.000 1.020 160 I CA -0.409 61.031 61.300 0.233 0.000 1.088 160 I CB 2.032 40.170 38.000 0.230 0.000 1.267 160 I HN 0.211 nan 8.210 nan 0.000 0.430 161 V N 8.717 128.800 119.914 0.282 0.000 2.444 161 V HA 0.627 4.756 4.120 0.015 0.000 0.294 161 V C -0.825 175.443 176.094 0.291 0.000 1.022 161 V CA -0.465 61.957 62.300 0.203 0.000 0.850 161 V CB 1.168 33.092 31.823 0.168 0.000 0.992 161 V HN 0.625 nan 8.190 nan 0.000 0.426 162 F N 5.086 125.083 119.950 0.078 0.000 2.641 162 F HA 0.920 5.457 4.527 0.017 0.000 0.308 162 F C -3.118 172.721 175.800 0.064 0.000 1.105 162 F CA -2.339 55.707 58.000 0.076 0.000 0.964 162 F CB 1.886 40.928 39.000 0.070 0.000 1.294 162 F HN 0.324 nan 8.300 nan 0.000 0.442 163 P HA 0.197 nan 4.420 nan 0.000 0.281 163 P C -1.047 176.396 177.300 0.237 0.000 1.281 163 P CA -0.149 63.035 63.100 0.139 0.000 0.811 163 P CB 1.355 33.133 31.700 0.129 0.000 1.154 164 D N -0.780 119.735 120.400 0.192 0.000 2.419 164 D HA -0.060 4.589 4.640 0.015 0.000 0.236 164 D C 1.402 177.848 176.300 0.243 0.000 1.165 164 D CA -0.218 53.917 54.000 0.226 0.000 0.882 164 D CB 0.286 41.262 40.800 0.292 0.000 1.201 164 D HN 0.129 nan 8.370 nan 0.000 0.443 165 L N 3.481 124.824 121.223 0.200 0.000 2.021 165 L HA -0.072 4.277 4.340 0.015 0.000 0.215 165 L C 2.062 179.093 176.870 0.268 0.000 1.074 165 L CA 2.677 57.626 54.840 0.181 0.000 0.760 165 L CB -1.139 40.971 42.059 0.084 0.000 0.889 165 L HN 0.652 nan 8.230 nan 0.000 0.433 166 G N -1.169 107.878 108.800 0.412 0.000 2.440 166 G HA2 -0.228 3.741 3.960 0.015 0.000 0.218 166 G HA3 -0.228 3.741 3.960 0.015 0.000 0.218 166 G C 1.530 176.546 174.900 0.194 0.000 1.154 166 G CA 1.192 46.518 45.100 0.377 0.000 0.767 166 G HN 0.382 nan 8.290 nan 0.000 0.552 167 V N 0.846 120.876 119.914 0.194 0.000 2.343 167 V HA -0.174 3.955 4.120 0.015 0.000 0.247 167 V C 2.908 179.094 176.094 0.153 0.000 1.051 167 V CA 1.966 64.352 62.300 0.144 0.000 1.036 167 V CB -0.478 31.424 31.823 0.131 0.000 0.654 167 V HN 0.352 nan 8.190 nan 0.000 0.451 168 R N -0.286 120.312 120.500 0.163 0.000 2.120 168 R HA -0.110 4.238 4.340 0.015 0.000 0.234 168 R C 2.179 178.546 176.300 0.111 0.000 1.123 168 R CA 1.336 57.521 56.100 0.142 0.000 0.975 168 R CB -0.559 29.814 30.300 0.122 0.000 0.866 168 R HN 0.429 nan 8.270 nan 0.000 0.446 169 V N 0.190 120.167 119.914 0.105 0.000 2.453 169 V HA -0.234 3.895 4.120 0.015 0.000 0.247 169 V C 2.410 178.544 176.094 0.066 0.000 1.048 169 V CA 1.341 63.674 62.300 0.054 0.000 1.049 169 V CB -0.316 31.530 31.823 0.040 0.000 0.672 169 V HN 0.435 nan 8.190 nan 0.000 0.457 170 C N -0.020 119.361 119.300 0.135 0.000 2.435 170 C HA -0.120 4.349 4.460 0.015 0.000 0.279 170 C C 2.644 177.802 174.990 0.280 0.000 1.321 170 C CA 0.782 59.955 59.018 0.258 0.000 1.752 170 C CB -0.927 27.036 27.740 0.371 0.000 1.959 170 C HN 0.618 nan 8.230 nan 0.000 0.500 171 E N 0.833 121.159 120.200 0.211 0.000 2.077 171 E HA -0.218 4.141 4.350 0.015 0.000 0.193 171 E C 2.125 178.843 176.600 0.195 0.000 0.989 171 E CA 1.143 57.678 56.400 0.226 0.000 0.800 171 E CB -0.111 29.729 29.700 0.233 0.000 0.746 171 E HN 0.616 nan 8.360 nan 0.000 0.452 172 K N 0.437 120.918 120.400 0.135 0.000 2.009 172 K HA -0.153 4.176 4.320 0.015 0.000 0.210 172 K C 2.196 178.854 176.600 0.097 0.000 1.049 172 K CA 1.638 57.989 56.287 0.106 0.000 0.929 172 K CB -0.138 32.349 32.500 -0.023 0.000 0.714 172 K HN 0.096 nan 8.250 nan 0.000 0.440 173 M N 0.219 119.831 119.600 0.021 0.000 2.082 173 M HA -0.221 4.268 4.480 0.015 0.000 0.258 173 M C 2.435 178.780 176.300 0.075 0.000 1.069 173 M CA 1.894 57.153 55.300 -0.069 0.000 1.102 173 M CB -0.424 31.945 32.600 -0.383 0.000 1.336 173 M HN 0.259 nan 8.290 nan 0.000 0.404 174 A N -0.373 122.602 122.820 0.258 0.000 1.929 174 A HA -0.013 4.316 4.320 0.015 0.000 0.216 174 A C 1.855 179.536 177.584 0.162 0.000 1.176 174 A CA 1.353 53.578 52.037 0.314 0.000 0.628 174 A CB -0.301 18.923 19.000 0.374 0.000 0.816 174 A HN 0.513 nan 8.150 nan 0.000 0.444 175 L N -3.086 118.218 121.223 0.134 0.000 3.086 175 L HA 0.204 4.553 4.340 0.015 0.000 0.274 175 L C 1.716 178.606 176.870 0.033 0.000 1.184 175 L CA -0.036 54.823 54.840 0.032 0.000 1.002 175 L CB 0.127 42.183 42.059 -0.005 0.000 1.383 175 L HN 0.443 nan 8.230 nan 0.000 0.582 176 Y N 1.409 121.713 120.300 0.006 0.000 2.165 176 Y HA -0.313 4.246 4.550 0.015 0.000 0.286 176 Y C 2.197 178.112 175.900 0.025 0.000 1.155 176 Y CA 2.220 60.334 58.100 0.023 0.000 1.164 176 Y CB 0.128 38.590 38.460 0.003 0.000 0.978 176 Y HN 0.237 nan 8.280 nan 0.000 0.513 177 D N -0.679 119.719 120.400 -0.003 0.000 2.117 177 D HA -0.170 4.479 4.640 0.015 0.000 0.197 177 D C 2.259 178.474 176.300 -0.143 0.000 0.987 177 D CA 1.501 55.456 54.000 -0.076 0.000 0.829 177 D CB -0.296 40.517 40.800 0.022 0.000 0.961 177 D HN 0.254 nan 8.370 nan 0.000 0.460 178 V N -0.069 119.765 119.914 -0.134 0.000 2.233 178 V HA -0.235 3.894 4.120 0.015 0.000 0.247 178 V C 2.657 178.602 176.094 -0.249 0.000 1.050 178 V CA 1.463 63.651 62.300 -0.187 0.000 1.010 178 V CB -0.552 31.110 31.823 -0.268 0.000 0.637 178 V HN 0.123 nan 8.190 nan 0.000 0.444 179 V N 0.884 120.626 119.914 -0.287 0.000 2.568 179 V HA -0.200 3.929 4.120 0.015 0.000 0.253 179 V C 2.220 178.143 176.094 -0.285 0.000 1.072 179 V CA 2.220 64.352 62.300 -0.280 0.000 1.084 179 V CB -0.552 31.139 31.823 -0.220 0.000 0.676 179 V HN 0.732 nan 8.190 nan 0.000 0.469 180 S N -2.267 113.256 115.700 -0.296 0.000 2.575 180 S HA 0.032 4.511 4.470 0.015 0.000 0.215 180 S C 1.466 175.956 174.600 -0.183 0.000 0.966 180 S CA 0.611 58.666 58.200 -0.241 0.000 0.911 180 S CB 0.535 63.600 63.200 -0.226 0.000 0.780 180 S HN 0.587 nan 8.310 nan 0.000 0.514 181 T N 1.313 115.750 114.554 -0.194 0.000 3.028 181 T HA 0.314 4.673 4.350 0.015 0.000 0.250 181 T C 1.403 175.988 174.700 -0.191 0.000 0.979 181 T CA -0.202 61.803 62.100 -0.157 0.000 1.004 181 T CB -0.162 68.641 68.868 -0.109 0.000 1.120 181 T HN 0.210 nan 8.240 nan 0.000 0.482 182 L N 2.040 123.144 121.223 -0.197 0.000 2.056 182 L HA 0.055 4.404 4.340 0.015 0.000 0.207 182 L C -1.072 175.628 176.870 -0.282 0.000 1.078 182 L CA 1.411 56.145 54.840 -0.177 0.000 0.749 182 L CB -0.692 41.311 42.059 -0.093 0.000 0.901 182 L HN 0.095 nan 8.230 nan 0.000 0.433 183 P HA -0.253 nan 4.420 nan 0.000 0.215 183 P C 1.297 178.164 177.300 -0.722 0.000 1.157 183 P CA 1.528 64.193 63.100 -0.726 0.000 0.874 183 P CB -0.083 30.783 31.700 -1.390 0.000 0.790 184 Q N -1.013 118.394 119.800 -0.655 0.000 2.224 184 Q HA -0.093 4.256 4.340 0.015 0.000 0.203 184 Q C 1.960 177.826 176.000 -0.224 0.000 0.970 184 Q CA 1.300 56.893 55.803 -0.351 0.000 0.865 184 Q CB -0.404 28.226 28.738 -0.180 0.000 0.922 184 Q HN 0.109 nan 8.270 nan 0.000 0.445 185 A N -0.405 122.291 122.820 -0.208 0.000 1.968 185 A HA -0.077 4.252 4.320 0.015 0.000 0.217 185 A C 2.071 179.568 177.584 -0.144 0.000 1.169 185 A CA 1.037 52.992 52.037 -0.138 0.000 0.638 185 A CB -0.226 18.707 19.000 -0.111 0.000 0.812 185 A HN 0.253 nan 8.150 nan 0.000 0.446 186 V N -0.644 119.150 119.914 -0.200 0.000 2.446 186 V HA -0.119 4.010 4.120 0.015 0.000 0.244 186 V C 2.335 178.261 176.094 -0.280 0.000 1.039 186 V CA 1.977 64.153 62.300 -0.206 0.000 1.045 186 V CB -0.446 31.245 31.823 -0.220 0.000 0.681 186 V HN 0.565 nan 8.190 nan 0.000 0.459 187 M N -0.936 118.436 119.600 -0.381 0.000 2.382 187 M HA 0.356 4.845 4.480 0.015 0.000 0.247 187 M C 1.499 177.684 176.300 -0.192 0.000 1.104 187 M CA 0.747 55.760 55.300 -0.478 0.000 1.030 187 M CB 0.261 32.466 32.600 -0.657 0.000 1.424 187 M HN 0.442 nan 8.290 nan 0.000 0.486 188 G N 1.794 110.510 108.800 -0.140 0.000 2.634 188 G HA2 -0.414 3.555 3.960 0.015 0.000 0.309 188 G HA3 -0.414 3.555 3.960 0.015 0.000 0.309 188 G C 0.886 175.749 174.900 -0.062 0.000 1.265 188 G CA 1.033 46.091 45.100 -0.071 0.000 0.998 188 G HN 0.547 nan 8.290 nan 0.000 0.551 189 S N -0.595 115.089 115.700 -0.026 0.000 2.500 189 S HA 0.053 4.532 4.470 0.015 0.000 0.239 189 S C 2.184 176.654 174.600 -0.218 0.000 0.989 189 S CA 2.024 60.169 58.200 -0.091 0.000 0.951 189 S CB -0.158 63.069 63.200 0.045 0.000 0.759 189 S HN 1.006 nan 8.310 nan 0.000 0.523 190 S N 0.085 115.768 115.700 -0.027 0.000 2.522 190 S HA 0.141 4.620 4.470 0.015 0.000 0.227 190 S C 0.192 174.793 174.600 0.003 0.000 0.986 190 S CA -0.178 58.054 58.200 0.053 0.000 0.929 190 S CB -0.401 62.947 63.200 0.247 0.000 0.769 190 S HN 0.707 nan 8.310 nan 0.000 0.529 191 Y N 3.120 123.294 120.300 -0.210 0.000 2.624 191 Y HA 0.422 4.981 4.550 0.014 0.000 0.354 191 Y C 1.304 177.016 175.900 -0.312 0.000 1.051 191 Y CA -1.422 56.530 58.100 -0.246 0.000 1.377 191 Y CB -0.107 38.204 38.460 -0.249 0.000 1.168 191 Y HN 0.079 nan 8.280 nan 0.000 0.525 192 G N 4.550 112.925 108.800 -0.708 0.000 2.448 192 G HA2 -0.270 3.699 3.960 0.015 0.000 0.219 192 G HA3 -0.270 3.699 3.960 0.015 0.000 0.219 192 G C 1.136 175.528 174.900 -0.848 0.000 1.127 192 G CA 0.303 44.999 45.100 -0.673 0.000 0.766 192 G HN 0.699 nan 8.290 nan 0.000 0.552 193 F N 1.085 120.340 119.950 -1.158 0.000 2.802 193 F HA 0.053 4.588 4.527 0.014 0.000 0.300 193 F C 2.804 178.405 175.800 -0.332 0.000 1.168 193 F CA 0.847 58.335 58.000 -0.853 0.000 1.433 193 F CB 0.143 38.625 39.000 -0.863 0.000 1.115 193 F HN 0.307 nan 8.300 nan 0.000 0.582 194 Q N -0.209 119.379 119.800 -0.354 0.000 2.432 194 Q HA -0.027 4.322 4.340 0.015 0.000 0.205 194 Q C -0.443 175.429 176.000 -0.214 0.000 0.945 194 Q CA 0.531 56.208 55.803 -0.210 0.000 0.924 194 Q CB -0.272 28.248 28.738 -0.364 0.000 1.016 194 Q HN 0.406 nan 8.270 nan 0.000 0.503 195 Y N 1.778 122.098 120.300 0.034 0.000 2.334 195 Y HA 0.307 4.866 4.550 0.015 0.000 0.328 195 Y C 0.706 176.475 175.900 -0.219 0.000 1.130 195 Y CA -1.011 57.050 58.100 -0.066 0.000 1.163 195 Y CB 1.398 39.775 38.460 -0.139 0.000 1.207 195 Y HN 0.069 nan 8.280 nan 0.000 0.471 196 S N 1.617 117.082 115.700 -0.392 0.000 2.645 196 S HA 0.257 4.736 4.470 0.015 0.000 0.266 196 S C -2.131 172.122 174.600 -0.578 0.000 1.258 196 S CA -1.184 56.295 58.200 -1.203 0.000 0.990 196 S CB 1.421 64.073 63.200 -0.914 0.000 0.967 196 S HN 0.419 nan 8.310 nan 0.000 0.556 197 P HA -0.117 nan 4.420 nan 0.000 0.216 197 P C 1.425 178.605 177.300 -0.199 0.000 1.153 197 P CA 1.319 64.253 63.100 -0.277 0.000 0.858 197 P CB 0.064 31.635 31.700 -0.215 0.000 0.789 198 K N -0.152 120.082 120.400 -0.277 0.000 2.097 198 K HA -0.185 4.144 4.320 0.015 0.000 0.205 198 K C 2.078 178.596 176.600 -0.136 0.000 1.050 198 K CA 1.389 57.586 56.287 -0.150 0.000 0.938 198 K CB -0.191 32.211 32.500 -0.163 0.000 0.718 198 K HN 0.128 nan 8.250 nan 0.000 0.442 199 Q N -0.035 119.667 119.800 -0.163 0.000 2.119 199 Q HA -0.144 4.205 4.340 0.015 0.000 0.201 199 Q C 2.188 178.006 176.000 -0.303 0.000 0.972 199 Q CA 1.264 56.988 55.803 -0.131 0.000 0.847 199 Q CB -0.075 28.685 28.738 0.038 0.000 0.903 199 Q HN 0.262 nan 8.270 nan 0.000 0.433 200 R N 0.417 120.752 120.500 -0.275 0.000 2.073 200 R HA -0.142 4.207 4.340 0.015 0.000 0.234 200 R C 2.091 178.277 176.300 -0.190 0.000 1.134 200 R CA 1.364 57.280 56.100 -0.306 0.000 0.952 200 R CB -0.212 30.015 30.300 -0.121 0.000 0.850 200 R HN 0.109 nan 8.270 nan 0.000 0.433 201 V N 1.530 121.364 119.914 -0.135 0.000 2.332 201 V HA -0.251 3.878 4.120 0.015 0.000 0.248 201 V C 2.413 178.421 176.094 -0.143 0.000 1.055 201 V CA 2.271 64.502 62.300 -0.115 0.000 1.038 201 V CB -0.601 31.194 31.823 -0.047 0.000 0.651 201 V HN 0.508 nan 8.190 nan 0.000 0.450 202 E N -0.415 119.712 120.200 -0.121 0.000 2.077 202 E HA -0.268 4.091 4.350 0.015 0.000 0.193 202 E C 2.153 178.684 176.600 -0.114 0.000 0.989 202 E CA 1.654 57.991 56.400 -0.105 0.000 0.800 202 E CB -0.219 29.442 29.700 -0.066 0.000 0.746 202 E HN 0.605 nan 8.360 nan 0.000 0.452 203 F N 1.108 120.872 119.950 -0.311 0.000 2.102 203 F HA -0.184 4.351 4.527 0.015 0.000 0.298 203 F C 2.020 177.693 175.800 -0.211 0.000 1.105 203 F CA 1.247 59.064 58.000 -0.305 0.000 1.239 203 F CB -0.015 38.649 39.000 -0.559 0.000 0.991 203 F HN 0.003 nan 8.300 nan 0.000 0.474 204 L N -0.675 120.399 121.223 -0.248 0.000 2.017 204 L HA -0.221 4.128 4.340 0.015 0.000 0.208 204 L C 2.351 179.061 176.870 -0.267 0.000 1.073 204 L CA 0.994 55.667 54.840 -0.279 0.000 0.745 204 L CB -0.817 41.128 42.059 -0.189 0.000 0.894 204 L HN 0.026 nan 8.230 nan 0.000 0.432 205 V N 0.121 119.858 119.914 -0.295 0.000 2.307 205 V HA -0.277 3.852 4.120 0.015 0.000 0.245 205 V C 2.036 178.010 176.094 -0.199 0.000 1.045 205 V CA 2.140 64.239 62.300 -0.334 0.000 1.024 205 V CB -0.722 30.771 31.823 -0.550 0.000 0.651 205 V HN 0.496 nan 8.190 nan 0.000 0.449 206 N N -0.379 118.197 118.700 -0.206 0.000 2.069 206 N HA -0.179 4.570 4.740 0.015 0.000 0.191 206 N C 1.819 177.219 175.510 -0.183 0.000 1.031 206 N CA 1.811 54.765 53.050 -0.159 0.000 0.852 206 N CB -0.250 38.157 38.487 -0.134 0.000 1.018 206 N HN 0.430 nan 8.380 nan 0.000 0.423 207 T N 0.421 114.782 114.554 -0.322 0.000 2.684 207 T HA -0.209 4.150 4.350 0.015 0.000 0.267 207 T C 1.340 175.950 174.700 -0.151 0.000 1.036 207 T CA 0.938 62.833 62.100 -0.341 0.000 1.148 207 T CB -0.376 68.116 68.868 -0.628 0.000 0.863 207 T HN 0.447 nan 8.240 nan 0.000 0.436 208 W N 2.215 123.345 121.300 -0.283 0.000 2.358 208 W HA -0.082 4.587 4.660 0.015 0.000 0.303 208 W C 1.826 178.251 176.519 -0.156 0.000 1.208 208 W CA 1.183 58.403 57.345 -0.207 0.000 1.274 208 W CB -0.230 29.103 29.460 -0.212 0.000 1.138 208 W HN 0.257 nan 8.180 nan 0.000 0.515 209 K N 0.312 120.748 120.400 0.060 0.000 2.362 209 K HA -0.125 4.204 4.320 0.015 0.000 0.200 209 K C 2.070 178.621 176.600 -0.081 0.000 1.046 209 K CA 1.489 57.774 56.287 -0.003 0.000 0.952 209 K CB -0.241 32.267 32.500 0.013 0.000 0.753 209 K HN 0.064 nan 8.250 nan 0.000 0.466 210 S N 0.287 115.920 115.700 -0.112 0.000 2.562 210 S HA 0.037 4.516 4.470 0.015 0.000 0.221 210 S C 0.485 175.003 174.600 -0.137 0.000 0.975 210 S CA 0.113 58.246 58.200 -0.110 0.000 0.918 210 S CB 0.121 63.257 63.200 -0.108 0.000 0.772 210 S HN -0.070 nan 8.310 nan 0.000 0.531 211 K N 1.902 122.179 120.400 -0.205 0.000 2.118 211 K HA 0.409 4.738 4.320 0.015 0.000 0.267 211 K C 0.676 177.165 176.600 -0.185 0.000 0.991 211 K CA -0.445 55.710 56.287 -0.219 0.000 0.916 211 K CB 1.012 33.313 32.500 -0.331 0.000 1.041 211 K HN 0.136 nan 8.250 nan 0.000 0.455 212 K N 0.149 120.467 120.400 -0.137 0.000 2.026 212 K HA -0.080 4.249 4.320 0.015 0.000 0.208 212 K C 0.646 177.176 176.600 -0.116 0.000 1.048 212 K CA 1.126 57.351 56.287 -0.103 0.000 0.929 212 K CB 0.073 32.529 32.500 -0.074 0.000 0.713 212 K HN 0.473 nan 8.250 nan 0.000 0.439 213 C N 2.256 121.471 119.300 -0.141 0.000 3.233 213 C HA 0.330 4.799 4.460 0.015 0.000 0.299 213 C C -2.703 172.164 174.990 -0.205 0.000 1.060 213 C CA -2.372 56.566 59.018 -0.133 0.000 1.382 213 C CB 0.363 28.065 27.740 -0.063 0.000 1.828 213 C HN 0.214 nan 8.230 nan 0.000 0.530 214 P HA 0.239 nan 4.420 nan 0.000 0.269 214 P C -0.752 176.231 177.300 -0.528 0.000 1.215 214 P CA 0.291 62.963 63.100 -0.713 0.000 0.780 214 P CB 1.001 31.748 31.700 -1.588 0.000 0.898 215 M N 1.562 120.888 119.600 -0.458 0.000 2.365 215 M HA 0.580 5.069 4.480 0.015 0.000 0.287 215 M C -1.589 174.639 176.300 -0.120 0.000 1.154 215 M CA -0.215 54.906 55.300 -0.299 0.000 0.941 215 M CB 2.228 34.695 32.600 -0.221 0.000 1.704 215 M HN 0.593 nan 8.290 nan 0.000 0.479 216 G N 3.891 112.728 108.800 0.062 0.000 2.619 216 G HA2 0.857 4.826 3.960 0.015 0.000 0.296 216 G HA3 0.857 4.826 3.960 0.015 0.000 0.296 216 G C -1.951 173.042 174.900 0.156 0.000 1.334 216 G CA -0.618 44.565 45.100 0.138 0.000 0.934 216 G HN 0.833 nan 8.290 nan 0.000 0.476 217 F N -0.402 119.511 119.950 -0.062 0.000 2.654 217 F HA 0.813 5.348 4.527 0.015 0.000 0.308 217 F C -0.220 175.567 175.800 -0.021 0.000 1.108 217 F CA -1.480 56.486 58.000 -0.057 0.000 0.957 217 F CB 1.434 40.386 39.000 -0.080 0.000 1.309 217 F HN 0.629 nan 8.300 nan 0.000 0.446 218 S N 1.025 116.828 115.700 0.172 0.000 2.593 218 S HA 0.716 5.195 4.470 0.015 0.000 0.297 218 S C -1.655 173.153 174.600 0.347 0.000 1.112 218 S CA -0.647 57.622 58.200 0.115 0.000 1.043 218 S CB 1.891 65.135 63.200 0.074 0.000 1.054 218 S HN 0.943 nan 8.310 nan 0.000 0.516 219 Y N 0.649 121.063 120.300 0.190 0.000 2.346 219 Y HA 0.552 5.111 4.550 0.014 0.000 0.332 219 Y C -1.584 174.438 175.900 0.204 0.000 0.985 219 Y CA -0.645 57.626 58.100 0.285 0.000 1.112 219 Y CB 1.799 40.528 38.460 0.449 0.000 1.170 219 Y HN 0.853 nan 8.280 nan 0.000 0.447 220 D N 3.508 123.792 120.400 -0.193 0.000 2.492 220 D HA 0.243 4.892 4.640 0.015 0.000 0.248 220 D C -0.817 175.409 176.300 -0.124 0.000 1.101 220 D CA -0.200 53.774 54.000 -0.043 0.000 0.840 220 D CB 1.544 42.347 40.800 0.005 0.000 1.209 220 D HN 0.538 nan 8.370 nan 0.000 0.524 221 T N 2.231 116.866 114.554 0.134 0.000 2.889 221 T HA 0.332 4.691 4.350 0.015 0.000 0.291 221 T C 0.249 175.055 174.700 0.175 0.000 0.995 221 T CA -0.724 61.485 62.100 0.183 0.000 1.092 221 T CB 0.702 69.837 68.868 0.446 0.000 0.954 221 T HN 0.223 nan 8.240 nan 0.000 0.506 222 R N 2.727 123.284 120.500 0.095 0.000 2.438 222 R HA 0.233 4.582 4.340 0.015 0.000 0.287 222 R C 0.362 176.773 176.300 0.185 0.000 1.077 222 R CA -0.087 56.072 56.100 0.098 0.000 1.034 222 R CB -0.114 30.196 30.300 0.016 0.000 0.993 222 R HN 1.029 nan 8.270 nan 0.000 0.459 223 C N 4.268 123.705 119.300 0.229 0.000 3.514 223 C HA -0.154 4.315 4.460 0.015 0.000 0.286 223 C C 1.612 176.818 174.990 0.360 0.000 1.302 223 C CA -0.059 59.144 59.018 0.308 0.000 2.239 223 C CB -2.850 25.122 27.740 0.388 0.000 1.429 223 C HN 0.969 nan 8.230 nan 0.000 0.565 224 F N 1.866 121.935 119.950 0.198 0.000 2.091 224 F HA -0.192 4.346 4.527 0.018 0.000 0.299 224 F C 1.959 177.870 175.800 0.186 0.000 1.103 224 F CA 2.437 60.554 58.000 0.194 0.000 1.228 224 F CB 0.013 39.116 39.000 0.171 0.000 0.984 224 F HN 0.467 nan 8.300 nan 0.000 0.477 225 D N -0.467 120.174 120.400 0.401 0.000 2.123 225 D HA -0.164 4.485 4.640 0.015 0.000 0.196 225 D C 2.439 178.800 176.300 0.102 0.000 0.992 225 D CA 1.667 55.825 54.000 0.264 0.000 0.833 225 D CB -0.558 40.401 40.800 0.266 0.000 0.954 225 D HN 0.241 nan 8.370 nan 0.000 0.455 226 S N -0.454 115.326 115.700 0.133 0.000 2.453 226 S HA -0.097 4.382 4.470 0.015 0.000 0.231 226 S C 2.002 176.543 174.600 -0.099 0.000 1.005 226 S CA 1.340 59.516 58.200 -0.040 0.000 0.949 226 S CB -0.182 62.999 63.200 -0.031 0.000 0.774 226 S HN 0.522 nan 8.310 nan 0.000 0.510 227 T N -0.647 113.928 114.554 0.035 0.000 3.088 227 T HA 0.144 4.503 4.350 0.015 0.000 0.259 227 T C 0.589 175.204 174.700 -0.140 0.000 1.122 227 T CA -0.009 62.100 62.100 0.014 0.000 1.095 227 T CB -0.357 68.497 68.868 -0.023 0.000 0.930 227 T HN 0.028 nan 8.240 nan 0.000 0.508 228 V N 4.095 123.891 119.914 -0.198 0.000 2.479 228 V HA 0.320 4.449 4.120 0.015 0.000 0.281 228 V C 1.128 177.165 176.094 -0.094 0.000 1.031 228 V CA -0.347 61.860 62.300 -0.155 0.000 1.038 228 V CB 0.190 31.964 31.823 -0.081 0.000 0.981 228 V HN 0.702 nan 8.190 nan 0.000 0.478 229 T N 0.993 115.507 114.554 -0.067 0.000 2.902 229 T HA 0.347 4.706 4.350 0.015 0.000 0.280 229 T C 0.932 175.612 174.700 -0.034 0.000 0.992 229 T CA -0.624 61.443 62.100 -0.055 0.000 1.015 229 T CB 1.380 70.222 68.868 -0.042 0.000 1.044 229 T HN 0.639 nan 8.240 nan 0.000 0.520 230 E N 0.343 120.523 120.200 -0.032 0.000 2.110 230 E HA -0.135 4.224 4.350 0.015 0.000 0.193 230 E C 2.261 178.859 176.600 -0.004 0.000 0.988 230 E CA 1.244 57.637 56.400 -0.012 0.000 0.804 230 E CB -0.191 29.501 29.700 -0.013 0.000 0.745 230 E HN 0.688 nan 8.360 nan 0.000 0.458 231 S N 0.786 116.479 115.700 -0.013 0.000 2.368 231 S HA -0.204 4.275 4.470 0.015 0.000 0.225 231 S C 1.547 176.154 174.600 0.011 0.000 1.030 231 S CA 1.548 59.743 58.200 -0.008 0.000 0.999 231 S CB -0.241 62.941 63.200 -0.029 0.000 0.844 231 S HN 0.153 nan 8.310 nan 0.000 0.459 232 D N 1.228 121.635 120.400 0.012 0.000 2.123 232 D HA -0.071 4.578 4.640 0.015 0.000 0.196 232 D C 1.863 178.176 176.300 0.022 0.000 0.992 232 D CA 1.363 55.386 54.000 0.038 0.000 0.833 232 D CB -0.408 40.407 40.800 0.025 0.000 0.954 232 D HN 0.499 nan 8.370 nan 0.000 0.455 233 I N 0.378 120.959 120.570 0.017 0.000 2.394 233 I HA -0.172 4.007 4.170 0.015 0.000 0.251 233 I C 2.386 178.508 176.117 0.009 0.000 1.136 233 I CA 0.793 62.107 61.300 0.023 0.000 1.425 233 I CB -0.037 37.998 38.000 0.059 0.000 1.079 233 I HN -0.115 nan 8.210 nan 0.000 0.425 234 R N -0.089 120.417 120.500 0.010 0.000 2.115 234 R HA -0.041 4.308 4.340 0.015 0.000 0.226 234 R C 2.283 178.565 176.300 -0.030 0.000 1.100 234 R CA 0.748 56.848 56.100 0.001 0.000 0.980 234 R CB -0.187 30.118 30.300 0.008 0.000 0.875 234 R HN 0.183 nan 8.270 nan 0.000 0.445 235 V N 1.212 121.114 119.914 -0.021 0.000 2.358 235 V HA -0.238 3.891 4.120 0.015 0.000 0.246 235 V C 2.314 178.331 176.094 -0.128 0.000 1.047 235 V CA 1.843 64.124 62.300 -0.031 0.000 1.035 235 V CB -0.389 31.460 31.823 0.044 0.000 0.658 235 V HN 0.384 nan 8.190 nan 0.000 0.452 236 E N 0.231 120.332 120.200 -0.164 0.000 2.038 236 E HA -0.311 4.048 4.350 0.015 0.000 0.195 236 E C 2.292 178.501 176.600 -0.653 0.000 1.000 236 E CA 1.822 58.003 56.400 -0.365 0.000 0.803 236 E CB -0.188 29.355 29.700 -0.262 0.000 0.750 236 E HN 0.702 nan 8.360 nan 0.000 0.448 237 E N 0.257 120.234 120.200 -0.372 0.000 2.085 237 E HA -0.218 4.141 4.350 0.015 0.000 0.194 237 E C 2.112 178.607 176.600 -0.175 0.000 0.994 237 E CA 1.587 57.844 56.400 -0.239 0.000 0.801 237 E CB -0.163 29.537 29.700 0.001 0.000 0.743 237 E HN 0.309 nan 8.360 nan 0.000 0.453 238 S N 0.152 115.772 115.700 -0.134 0.000 2.419 238 S HA -0.159 4.320 4.470 0.015 0.000 0.235 238 S C 1.973 176.519 174.600 -0.091 0.000 1.019 238 S CA 1.137 59.291 58.200 -0.076 0.000 0.982 238 S CB -0.475 62.694 63.200 -0.052 0.000 0.789 238 S HN 0.349 nan 8.310 nan 0.000 0.490 239 I N -0.287 120.175 120.570 -0.180 0.000 2.277 239 I HA -0.056 4.123 4.170 0.015 0.000 0.243 239 I C 2.188 178.290 176.117 -0.025 0.000 1.094 239 I CA 0.991 62.211 61.300 -0.135 0.000 1.393 239 I CB -0.450 37.434 38.000 -0.193 0.000 1.078 239 I HN 0.213 nan 8.210 nan 0.000 0.417 240 Y N 1.090 121.380 120.300 -0.016 0.000 2.274 240 Y HA -0.191 4.368 4.550 0.015 0.000 0.290 240 Y C 2.600 178.500 175.900 -0.001 0.000 1.145 240 Y CA 0.570 58.663 58.100 -0.012 0.000 1.203 240 Y CB -0.988 37.477 38.460 0.007 0.000 0.984 240 Y HN 0.250 nan 8.280 nan 0.000 0.533 241 Q N -1.270 118.610 119.800 0.132 0.000 2.437 241 Q HA -0.113 4.236 4.340 0.015 0.000 0.210 241 Q C 2.214 178.246 176.000 0.053 0.000 0.972 241 Q CA 0.821 56.674 55.803 0.083 0.000 0.903 241 Q CB -0.679 28.090 28.738 0.051 0.000 0.967 241 Q HN 0.501 nan 8.270 nan 0.000 0.486 242 C N 0.042 119.367 119.300 0.042 0.000 2.456 242 C HA 0.007 4.476 4.460 0.015 0.000 0.279 242 C C 1.517 176.523 174.990 0.028 0.000 1.427 242 C CA -0.798 58.234 59.018 0.024 0.000 1.778 242 C CB -0.802 26.944 27.740 0.009 0.000 1.842 242 C HN 0.381 nan 8.230 nan 0.000 0.531 243 C N 1.853 121.180 119.300 0.044 0.000 2.689 243 C HA 0.109 4.578 4.460 0.015 0.000 0.409 243 C C 0.666 175.673 174.990 0.028 0.000 1.293 243 C CA -0.354 58.684 59.018 0.032 0.000 2.136 243 C CB -0.238 27.525 27.740 0.039 0.000 2.719 243 C HN 0.514 nan 8.230 nan 0.000 0.644 244 D N 1.612 122.023 120.400 0.019 0.000 2.343 244 D HA 0.386 5.035 4.640 0.015 0.000 0.255 244 D C -0.897 175.419 176.300 0.027 0.000 1.187 244 D CA 0.349 54.361 54.000 0.020 0.000 0.875 244 D CB 0.434 41.242 40.800 0.014 0.000 1.136 244 D HN 0.402 nan 8.370 nan 0.000 0.469 245 L N 2.268 123.511 121.223 0.033 0.000 2.388 245 L HA 0.520 4.869 4.340 0.015 0.000 0.264 245 L C 0.246 177.144 176.870 0.046 0.000 0.998 245 L CA -1.143 53.723 54.840 0.044 0.000 0.817 245 L CB 1.922 44.013 42.059 0.053 0.000 1.338 245 L HN 0.377 nan 8.230 nan 0.000 0.414 246 A N 2.370 125.225 122.820 0.058 0.000 2.445 246 A HA 0.363 4.692 4.320 0.015 0.000 0.242 246 A C -1.803 175.822 177.584 0.068 0.000 1.075 246 A CA -0.823 51.252 52.037 0.063 0.000 0.777 246 A CB -0.105 18.944 19.000 0.081 0.000 1.013 246 A HN 0.634 nan 8.150 nan 0.000 0.493 247 P HA -0.183 nan 4.420 nan 0.000 0.216 247 P C 1.040 178.368 177.300 0.046 0.000 1.153 247 P CA 1.700 64.825 63.100 0.042 0.000 0.858 247 P CB 0.138 31.858 31.700 0.033 0.000 0.789 248 E N -0.646 119.608 120.200 0.090 0.000 2.106 248 E HA -0.118 4.241 4.350 0.015 0.000 0.192 248 E C 2.067 178.731 176.600 0.107 0.000 0.984 248 E CA 1.116 57.582 56.400 0.109 0.000 0.806 248 E CB -0.483 29.398 29.700 0.300 0.000 0.750 248 E HN 0.182 nan 8.360 nan 0.000 0.458 249 A N 1.603 124.531 122.820 0.180 0.000 1.898 249 A HA -0.171 4.158 4.320 0.015 0.000 0.216 249 A C 2.117 179.745 177.584 0.073 0.000 1.181 249 A CA 1.239 53.383 52.037 0.178 0.000 0.620 249 A CB -0.389 18.709 19.000 0.164 0.000 0.819 249 A HN 0.048 nan 8.150 nan 0.000 0.442 250 R N -0.949 119.583 120.500 0.054 0.000 2.091 250 R HA -0.216 4.133 4.340 0.015 0.000 0.238 250 R C 2.442 178.742 176.300 0.000 0.000 1.136 250 R CA 1.954 58.076 56.100 0.037 0.000 0.959 250 R CB -0.191 30.128 30.300 0.031 0.000 0.856 250 R HN 0.581 nan 8.270 nan 0.000 0.437 251 Q N 0.045 119.821 119.800 -0.040 0.000 2.083 251 Q HA -0.028 4.321 4.340 0.015 0.000 0.198 251 Q C 1.795 177.706 176.000 -0.147 0.000 0.969 251 Q CA 2.019 57.767 55.803 -0.091 0.000 0.838 251 Q CB -0.273 28.392 28.738 -0.122 0.000 0.900 251 Q HN 0.381 nan 8.270 nan 0.000 0.436 252 A N 0.355 123.038 122.820 -0.227 0.000 1.940 252 A HA -0.164 4.165 4.320 0.015 0.000 0.219 252 A C 2.148 179.666 177.584 -0.110 0.000 1.176 252 A CA 1.575 53.429 52.037 -0.304 0.000 0.631 252 A CB -0.796 17.910 19.000 -0.488 0.000 0.814 252 A HN 0.498 nan 8.150 nan 0.000 0.446 253 I N -1.279 119.288 120.570 -0.004 0.000 2.252 253 I HA -0.233 3.946 4.170 0.015 0.000 0.245 253 I C 2.683 178.846 176.117 0.077 0.000 1.102 253 I CA 1.616 62.975 61.300 0.097 0.000 1.385 253 I CB -0.228 37.864 38.000 0.152 0.000 1.064 253 I HN 0.307 nan 8.210 nan 0.000 0.414 254 R N 1.136 121.651 120.500 0.024 0.000 2.073 254 R HA -0.122 4.227 4.340 0.015 0.000 0.234 254 R C 2.318 178.600 176.300 -0.031 0.000 1.134 254 R CA 2.182 58.287 56.100 0.008 0.000 0.952 254 R CB -0.642 29.650 30.300 -0.012 0.000 0.850 254 R HN 0.167 nan 8.270 nan 0.000 0.433 255 S N 0.404 116.056 115.700 -0.079 0.000 2.368 255 S HA -0.052 4.427 4.470 0.015 0.000 0.224 255 S C 1.872 176.385 174.600 -0.146 0.000 1.029 255 S CA 1.319 59.452 58.200 -0.111 0.000 0.988 255 S CB -0.291 62.820 63.200 -0.149 0.000 0.838 255 S HN 0.260 nan 8.310 nan 0.000 0.462 256 L N 1.066 122.176 121.223 -0.188 0.000 2.083 256 L HA -0.131 4.218 4.340 0.015 0.000 0.209 256 L C 2.679 179.261 176.870 -0.480 0.000 1.083 256 L CA 1.114 55.723 54.840 -0.385 0.000 0.752 256 L CB -1.042 40.764 42.059 -0.422 0.000 0.899 256 L HN 0.310 nan 8.230 nan 0.000 0.433 257 T N -0.969 113.506 114.554 -0.132 0.000 2.674 257 T HA -0.157 4.202 4.350 0.015 0.000 0.265 257 T C 1.798 176.498 174.700 0.001 0.000 1.039 257 T CA 1.227 63.370 62.100 0.072 0.000 1.150 257 T CB -0.063 68.905 68.868 0.168 0.000 0.864 257 T HN 0.265 nan 8.240 nan 0.000 0.427 258 E N 0.768 120.950 120.200 -0.030 0.000 2.158 258 E HA 0.050 4.409 4.350 0.015 0.000 0.191 258 E C 2.374 178.950 176.600 -0.040 0.000 0.982 258 E CA 0.636 57.023 56.400 -0.021 0.000 0.823 258 E CB -0.036 29.651 29.700 -0.020 0.000 0.766 258 E HN 0.422 nan 8.360 nan 0.000 0.468 259 R N -0.404 120.043 120.500 -0.088 0.000 2.223 259 R HA 0.103 4.452 4.340 0.015 0.000 0.198 259 R C 1.804 178.035 176.300 -0.115 0.000 0.984 259 R CA 0.351 56.400 56.100 -0.086 0.000 1.018 259 R CB 0.291 30.532 30.300 -0.099 0.000 0.945 259 R HN 0.071 nan 8.270 nan 0.000 0.479 260 L N -1.899 119.209 121.223 -0.192 0.000 2.691 260 L HA 0.169 4.518 4.340 0.015 0.000 0.185 260 L C 1.435 178.269 176.870 -0.060 0.000 1.081 260 L CA 0.753 55.478 54.840 -0.190 0.000 0.865 260 L CB -0.419 41.438 42.059 -0.336 0.000 1.370 260 L HN -0.164 nan 8.230 nan 0.000 0.488 261 Y N 0.166 120.479 120.300 0.023 0.000 2.181 261 Y HA -0.102 4.456 4.550 0.014 0.000 0.288 261 Y C 2.622 178.525 175.900 0.004 0.000 1.146 261 Y CA 1.569 59.688 58.100 0.032 0.000 1.164 261 Y CB -0.858 37.642 38.460 0.067 0.000 0.982 261 Y HN 0.175 nan 8.280 nan 0.000 0.515 262 I N -0.946 119.703 120.570 0.130 0.000 2.676 262 I HA 0.090 4.269 4.170 0.015 0.000 0.259 262 I C 1.094 177.213 176.117 0.003 0.000 1.194 262 I CA 1.109 62.446 61.300 0.061 0.000 1.473 262 I CB -0.159 37.871 38.000 0.049 0.000 1.096 262 I HN 0.296 nan 8.210 nan 0.000 0.443 263 G N -1.206 107.572 108.800 -0.036 0.000 2.356 263 G HA2 0.443 4.412 3.960 0.015 0.000 0.288 263 G HA3 0.443 4.412 3.960 0.015 0.000 0.288 263 G C -0.738 173.997 174.900 -0.275 0.000 1.302 263 G CA -0.318 44.689 45.100 -0.155 0.000 0.887 263 G HN 0.490 nan 8.290 nan 0.000 0.521 264 G N -1.104 107.257 108.800 -0.732 0.000 2.337 264 G HA2 0.679 4.648 3.960 0.015 0.000 0.298 264 G HA3 0.679 4.648 3.960 0.015 0.000 0.298 264 G C -3.494 170.712 174.900 -1.156 0.000 1.335 264 G CA 0.232 44.844 45.100 -0.813 0.000 0.875 264 G HN 0.893 nan 8.290 nan 0.000 0.579 265 P HA 0.515 nan 4.420 nan 0.000 0.278 265 P C -0.614 176.587 177.300 -0.164 0.000 1.238 265 P CA -0.233 62.729 63.100 -0.231 0.000 0.794 265 P CB 1.371 33.086 31.700 0.025 0.000 0.955 266 L N 2.387 123.560 121.223 -0.085 0.000 2.313 266 L HA 0.450 4.799 4.340 0.015 0.000 0.283 266 L C 0.461 177.331 176.870 0.001 0.000 1.013 266 L CA -0.243 54.573 54.840 -0.039 0.000 0.816 266 L CB 1.741 43.810 42.059 0.016 0.000 1.236 266 L HN 0.282 nan 8.230 nan 0.000 0.419 267 T N 1.336 115.871 114.554 -0.032 0.000 2.856 267 T HA 0.370 4.729 4.350 0.015 0.000 0.283 267 T C -0.226 174.454 174.700 -0.033 0.000 1.008 267 T CA -0.815 61.270 62.100 -0.024 0.000 0.997 267 T CB 1.608 70.446 68.868 -0.049 0.000 0.992 267 T HN 0.641 nan 8.240 nan 0.000 0.454 268 N N 0.199 118.895 118.700 -0.007 0.000 2.448 268 N HA 0.179 4.928 4.740 0.015 0.000 0.274 268 N C 1.409 176.904 175.510 -0.026 0.000 1.239 268 N CA -0.437 52.608 53.050 -0.008 0.000 0.982 268 N CB 0.114 38.609 38.487 0.014 0.000 1.199 268 N HN 0.462 nan 8.380 nan 0.000 0.576 269 S N -0.925 114.768 115.700 -0.013 0.000 2.440 269 S HA -0.151 4.328 4.470 0.015 0.000 0.238 269 S C 1.099 175.690 174.600 -0.015 0.000 1.010 269 S CA 0.822 59.016 58.200 -0.010 0.000 0.972 269 S CB -0.467 62.741 63.200 0.014 0.000 0.774 269 S HN 0.631 nan 8.310 nan 0.000 0.501 270 K N 0.547 120.941 120.400 -0.010 0.000 2.418 270 K HA 0.236 4.565 4.320 0.015 0.000 0.195 270 K C 1.368 177.958 176.600 -0.016 0.000 1.035 270 K CA 0.456 56.737 56.287 -0.010 0.000 1.003 270 K CB -0.132 32.367 32.500 -0.002 0.000 0.793 270 K HN 0.578 nan 8.250 nan 0.000 0.494 271 G N 1.496 110.283 108.800 -0.022 0.000 2.179 271 G HA2 -0.243 3.726 3.960 0.015 0.000 0.220 271 G HA3 -0.243 3.726 3.960 0.015 0.000 0.220 271 G C -0.306 174.588 174.900 -0.010 0.000 0.990 271 G CA -0.340 44.745 45.100 -0.026 0.000 0.646 271 G HN 0.304 nan 8.290 nan 0.000 0.517 272 Q N 0.248 120.048 119.800 0.001 0.000 2.259 272 Q HA 0.359 4.708 4.340 0.015 0.000 0.246 272 Q C 0.299 176.315 176.000 0.027 0.000 0.920 272 Q CA -0.553 55.259 55.803 0.015 0.000 0.895 272 Q CB 1.043 29.794 28.738 0.021 0.000 1.220 272 Q HN 0.376 nan 8.270 nan 0.000 0.439 273 N N 1.217 119.939 118.700 0.037 0.000 2.452 273 N HA -0.002 4.747 4.740 0.015 0.000 0.266 273 N C -0.242 175.316 175.510 0.081 0.000 1.175 273 N CA -0.311 52.771 53.050 0.052 0.000 0.945 273 N CB 0.603 39.122 38.487 0.053 0.000 1.063 273 N HN 0.588 nan 8.380 nan 0.000 0.472 274 C N 2.839 122.201 119.300 0.104 0.000 2.700 274 C HA 0.459 4.928 4.460 0.015 0.000 0.297 274 C C 1.054 176.196 174.990 0.253 0.000 1.293 274 C CA 0.761 59.889 59.018 0.184 0.000 1.756 274 C CB -0.842 27.019 27.740 0.201 0.000 2.210 274 C HN 0.950 nan 8.230 nan 0.000 0.553 275 G N -1.666 107.217 108.800 0.138 0.000 2.367 275 G HA2 0.332 4.301 3.960 0.015 0.000 0.272 275 G HA3 0.332 4.301 3.960 0.015 0.000 0.272 275 G C -2.211 172.712 174.900 0.039 0.000 1.271 275 G CA -0.293 44.836 45.100 0.048 0.000 0.893 275 G HN 0.075 nan 8.290 nan 0.000 0.485 276 Y N 0.413 120.582 120.300 -0.220 0.000 2.504 276 Y HA 0.759 5.320 4.550 0.018 0.000 0.344 276 Y C -0.052 175.711 175.900 -0.229 0.000 1.023 276 Y CA -0.877 57.121 58.100 -0.171 0.000 1.020 276 Y CB 2.080 40.455 38.460 -0.143 0.000 1.282 276 Y HN 0.704 nan 8.280 nan 0.000 0.454 277 R N 4.578 124.800 120.500 -0.464 0.000 2.460 277 R HA 0.585 4.934 4.340 0.015 0.000 0.303 277 R C -0.838 175.248 176.300 -0.357 0.000 0.968 277 R CA -0.621 55.202 56.100 -0.462 0.000 0.889 277 R CB 0.971 31.061 30.300 -0.350 0.000 1.123 277 R HN 0.906 nan 8.270 nan 0.000 0.455 278 R N 3.451 123.732 120.500 -0.365 0.000 2.698 278 R HA 0.228 4.577 4.340 0.015 0.000 0.422 278 R C -0.789 175.366 176.300 -0.242 0.000 1.073 278 R CA -0.321 55.663 56.100 -0.194 0.000 1.054 278 R CB 0.480 30.718 30.300 -0.103 0.000 1.373 278 R HN 0.811 nan 8.270 nan 0.000 0.593 279 C N -2.210 116.913 119.300 -0.295 0.000 3.292 279 C HA 0.551 5.020 4.460 0.015 0.000 0.369 279 C C -0.316 174.608 174.990 -0.111 0.000 1.664 279 C CA -1.505 57.383 59.018 -0.217 0.000 1.204 279 C CB 1.239 28.789 27.740 -0.316 0.000 1.978 279 C HN 0.467 nan 8.230 nan 0.000 0.435 280 R N 1.166 121.650 120.500 -0.027 0.000 2.484 280 R HA 0.470 4.819 4.340 0.015 0.000 0.293 280 R C 0.214 176.571 176.300 0.095 0.000 1.023 280 R CA 0.911 57.048 56.100 0.062 0.000 1.037 280 R CB 0.057 30.429 30.300 0.121 0.000 0.951 280 R HN 1.155 nan 8.270 nan 0.000 0.418 281 A N 3.395 126.286 122.820 0.119 0.000 2.401 281 A HA 0.180 4.509 4.320 0.015 0.000 0.259 281 A C 1.031 178.720 177.584 0.175 0.000 1.103 281 A CA 0.042 52.172 52.037 0.154 0.000 0.789 281 A CB 0.692 19.791 19.000 0.165 0.000 1.035 281 A HN 1.010 nan 8.150 nan 0.000 0.491 282 S N 1.742 117.559 115.700 0.194 0.000 2.496 282 S HA 0.106 4.585 4.470 0.015 0.000 0.224 282 S C 1.039 175.741 174.600 0.170 0.000 0.996 282 S CA 0.689 58.999 58.200 0.182 0.000 0.927 282 S CB 0.031 63.343 63.200 0.188 0.000 0.774 282 S HN 1.313 nan 8.310 nan 0.000 0.524 283 G N 2.024 110.945 108.800 0.203 0.000 4.637 283 G HA2 0.538 4.507 3.960 0.015 0.000 0.308 283 G HA3 0.538 4.507 3.960 0.015 0.000 0.308 283 G C -0.213 174.811 174.900 0.207 0.000 1.377 283 G CA -0.150 45.069 45.100 0.198 0.000 1.176 283 G HN 0.594 nan 8.290 nan 0.000 0.601 284 V N -2.199 117.826 119.914 0.184 0.000 3.126 284 V HA 0.586 4.715 4.120 0.015 0.000 0.314 284 V C 1.277 177.456 176.094 0.143 0.000 1.138 284 V CA -0.963 61.466 62.300 0.216 0.000 1.034 284 V CB 1.655 33.678 31.823 0.334 0.000 1.075 284 V HN 0.088 nan 8.190 nan 0.000 0.442 285 L N 1.973 123.292 121.223 0.161 0.000 2.131 285 L HA -0.020 4.329 4.340 0.015 0.000 0.210 285 L C 2.314 179.195 176.870 0.018 0.000 1.092 285 L CA 3.014 57.921 54.840 0.112 0.000 0.759 285 L CB -0.633 41.518 42.059 0.153 0.000 0.903 285 L HN 1.094 nan 8.230 nan 0.000 0.435 286 T N -5.370 109.119 114.554 -0.108 0.000 3.129 286 T HA -0.062 4.297 4.350 0.015 0.000 0.251 286 T C 1.741 176.381 174.700 -0.099 0.000 1.117 286 T CA 0.762 62.747 62.100 -0.191 0.000 1.034 286 T CB -0.808 67.791 68.868 -0.449 0.000 0.968 286 T HN 0.448 nan 8.240 nan 0.000 0.526 287 T N 0.600 115.133 114.554 -0.036 0.000 2.821 287 T HA -0.125 4.234 4.350 0.015 0.000 0.267 287 T C 2.188 176.910 174.700 0.038 0.000 1.046 287 T CA 1.764 63.879 62.100 0.026 0.000 1.139 287 T CB -0.729 68.185 68.868 0.077 0.000 0.871 287 T HN 0.409 nan 8.240 nan 0.000 0.454 288 S N -0.631 115.065 115.700 -0.007 0.000 2.355 288 S HA -0.115 4.364 4.470 0.015 0.000 0.222 288 S C 2.484 177.100 174.600 0.027 0.000 1.031 288 S CA 1.396 59.580 58.200 -0.027 0.000 0.993 288 S CB -1.187 61.887 63.200 -0.211 0.000 0.859 288 S HN 0.775 nan 8.310 nan 0.000 0.453 289 C N 1.276 120.565 119.300 -0.018 0.000 2.429 289 C HA 0.124 4.593 4.460 0.015 0.000 0.277 289 C C 2.819 177.863 174.990 0.090 0.000 1.262 289 C CA 1.112 60.142 59.018 0.020 0.000 1.733 289 C CB -1.779 25.928 27.740 -0.054 0.000 2.010 289 C HN 0.698 nan 8.230 nan 0.000 0.483 290 G N 0.444 109.304 108.800 0.099 0.000 2.418 290 G HA2 -0.192 3.777 3.960 0.015 0.000 0.217 290 G HA3 -0.192 3.777 3.960 0.015 0.000 0.217 290 G C 1.514 176.507 174.900 0.154 0.000 1.158 290 G CA 1.008 46.178 45.100 0.115 0.000 0.771 290 G HN 0.584 nan 8.290 nan 0.000 0.545 291 N N 0.482 119.283 118.700 0.168 0.000 2.120 291 N HA -0.081 4.668 4.740 0.015 0.000 0.188 291 N C 2.413 177.987 175.510 0.108 0.000 1.024 291 N CA 1.638 54.809 53.050 0.202 0.000 0.852 291 N CB -0.753 37.775 38.487 0.068 0.000 1.003 291 N HN 0.235 nan 8.380 nan 0.000 0.424 292 T N 1.714 116.337 114.554 0.114 0.000 2.708 292 T HA -0.028 4.331 4.350 0.015 0.000 0.266 292 T C 2.126 176.918 174.700 0.152 0.000 1.037 292 T CA 0.774 62.958 62.100 0.139 0.000 1.146 292 T CB -0.350 68.676 68.868 0.264 0.000 0.865 292 T HN 0.126 nan 8.240 nan 0.000 0.435 293 L N 0.693 121.986 121.223 0.116 0.000 2.012 293 L HA -0.136 4.213 4.340 0.015 0.000 0.210 293 L C 2.961 179.926 176.870 0.159 0.000 1.073 293 L CA 1.334 56.228 54.840 0.090 0.000 0.748 293 L CB -1.154 40.917 42.059 0.020 0.000 0.891 293 L HN 0.285 nan 8.230 nan 0.000 0.431 294 T N -1.335 113.333 114.554 0.189 0.000 2.746 294 T HA -0.242 4.117 4.350 0.015 0.000 0.267 294 T C 2.026 176.918 174.700 0.320 0.000 1.039 294 T CA 1.503 63.747 62.100 0.239 0.000 1.142 294 T CB -0.509 68.544 68.868 0.308 0.000 0.866 294 T HN 0.475 nan 8.240 nan 0.000 0.444 295 C N 0.577 120.105 119.300 0.381 0.000 2.453 295 C HA -0.062 4.407 4.460 0.015 0.000 0.277 295 C C 2.394 177.533 174.990 0.248 0.000 1.262 295 C CA 0.438 59.665 59.018 0.348 0.000 1.718 295 C CB -1.426 26.406 27.740 0.153 0.000 2.031 295 C HN 0.642 nan 8.230 nan 0.000 0.480 296 Y N 1.143 121.499 120.300 0.094 0.000 2.128 296 Y HA -0.163 4.396 4.550 0.015 0.000 0.284 296 Y C 2.194 178.107 175.900 0.022 0.000 1.154 296 Y CA 2.212 60.346 58.100 0.056 0.000 1.149 296 Y CB -0.589 37.892 38.460 0.035 0.000 0.976 296 Y HN 0.351 nan 8.280 nan 0.000 0.505 297 L N 1.049 122.357 121.223 0.142 0.000 1.994 297 L HA -0.200 4.149 4.340 0.015 0.000 0.208 297 L C 2.134 178.900 176.870 -0.173 0.000 1.071 297 L CA 2.055 56.844 54.840 -0.085 0.000 0.745 297 L CB -0.912 41.053 42.059 -0.156 0.000 0.892 297 L HN 0.158 nan 8.230 nan 0.000 0.431 298 K N -0.487 119.885 120.400 -0.045 0.000 2.057 298 K HA -0.077 4.252 4.320 0.015 0.000 0.207 298 K C 2.083 178.723 176.600 0.067 0.000 1.049 298 K CA 1.357 57.648 56.287 0.006 0.000 0.931 298 K CB -0.422 32.179 32.500 0.168 0.000 0.714 298 K HN 0.502 nan 8.250 nan 0.000 0.440 299 A N 0.859 123.708 122.820 0.047 0.000 1.898 299 A HA -0.127 4.202 4.320 0.015 0.000 0.216 299 A C 2.210 179.838 177.584 0.072 0.000 1.181 299 A CA 1.855 53.955 52.037 0.106 0.000 0.620 299 A CB -0.834 18.272 19.000 0.177 0.000 0.819 299 A HN 0.225 nan 8.150 nan 0.000 0.442 300 T N 0.175 114.640 114.554 -0.147 0.000 2.777 300 T HA 0.027 4.386 4.350 0.015 0.000 0.266 300 T C 2.208 176.859 174.700 -0.082 0.000 1.040 300 T CA 1.455 63.431 62.100 -0.207 0.000 1.141 300 T CB -0.358 68.209 68.868 -0.502 0.000 0.868 300 T HN 0.568 nan 8.240 nan 0.000 0.444 301 A N 1.341 124.130 122.820 -0.051 0.000 1.930 301 A HA 0.246 4.574 4.320 0.015 0.000 0.217 301 A C 2.617 180.269 177.584 0.114 0.000 1.175 301 A CA 1.641 53.708 52.037 0.051 0.000 0.627 301 A CB -0.996 18.054 19.000 0.083 0.000 0.815 301 A HN 0.487 nan 8.150 nan 0.000 0.443 302 A N -0.983 121.925 122.820 0.146 0.000 1.933 302 A HA -0.164 4.165 4.320 0.015 0.000 0.218 302 A C 2.265 179.891 177.584 0.070 0.000 1.175 302 A CA 1.612 53.611 52.037 -0.063 0.000 0.628 302 A CB -1.271 17.383 19.000 -0.577 0.000 0.814 302 A HN 0.582 nan 8.150 nan 0.000 0.444 303 C N -0.812 118.635 119.300 0.245 0.000 2.413 303 C HA -0.111 4.357 4.460 0.015 0.000 0.276 303 C C 2.890 177.908 174.990 0.047 0.000 1.248 303 C CA 1.217 60.387 59.018 0.253 0.000 1.742 303 C CB -1.297 26.531 27.740 0.147 0.000 2.017 303 C HN 0.607 nan 8.230 nan 0.000 0.481 304 R N 0.856 121.300 120.500 -0.095 0.000 2.092 304 R HA -0.050 4.299 4.340 0.015 0.000 0.231 304 R C 2.380 178.467 176.300 -0.355 0.000 1.119 304 R CA 1.426 57.361 56.100 -0.276 0.000 0.970 304 R CB -0.460 29.546 30.300 -0.491 0.000 0.864 304 R HN 0.545 nan 8.270 nan 0.000 0.440 305 A N 1.495 124.142 122.820 -0.289 0.000 1.877 305 A HA -0.067 4.262 4.320 0.015 0.000 0.216 305 A C 2.260 179.836 177.584 -0.014 0.000 1.186 305 A CA 1.633 53.613 52.037 -0.096 0.000 0.620 305 A CB -0.508 18.479 19.000 -0.023 0.000 0.822 305 A HN 0.368 nan 8.150 nan 0.000 0.443 306 A N -1.312 121.517 122.820 0.015 0.000 2.235 306 A HA 0.192 4.521 4.320 0.015 0.000 0.208 306 A C 1.068 178.676 177.584 0.040 0.000 1.172 306 A CA 0.966 53.036 52.037 0.054 0.000 0.786 306 A CB -0.526 18.563 19.000 0.149 0.000 0.804 306 A HN 0.527 nan 8.150 nan 0.000 0.479 307 K N -1.790 118.621 120.400 0.018 0.000 3.130 307 K HA -0.165 4.164 4.320 0.015 0.000 0.282 307 K C -0.698 175.914 176.600 0.019 0.000 1.145 307 K CA 0.356 56.651 56.287 0.014 0.000 0.831 307 K CB -1.853 30.658 32.500 0.018 0.000 1.226 307 K HN 0.341 nan 8.250 nan 0.000 0.478 308 L N 1.984 123.229 121.223 0.036 0.000 2.485 308 L HA -0.024 4.325 4.340 0.015 0.000 0.275 308 L C 0.926 177.802 176.870 0.010 0.000 1.207 308 L CA 1.166 56.024 54.840 0.031 0.000 0.855 308 L CB 0.393 42.486 42.059 0.057 0.000 1.114 308 L HN 0.081 nan 8.230 nan 0.000 0.485 309 Q N 3.262 123.061 119.800 -0.002 0.000 2.293 309 Q HA 0.208 4.556 4.340 0.015 0.000 0.261 309 Q C -0.437 175.546 176.000 -0.030 0.000 0.960 309 Q CA -0.589 55.206 55.803 -0.014 0.000 0.882 309 Q CB 1.482 30.211 28.738 -0.015 0.000 1.275 309 Q HN 0.535 nan 8.270 nan 0.000 0.445 310 D N 1.102 121.485 120.400 -0.029 0.000 2.746 310 D HA -0.148 4.501 4.640 0.015 0.000 0.241 310 D C -0.942 175.327 176.300 -0.052 0.000 1.140 310 D CA 0.442 54.418 54.000 -0.040 0.000 0.707 310 D CB -0.613 40.155 40.800 -0.054 0.000 1.034 310 D HN 0.532 nan 8.370 nan 0.000 0.423 311 C N 1.031 120.307 119.300 -0.041 0.000 2.394 311 C HA 0.392 4.861 4.460 0.015 0.000 0.362 311 C C 0.970 175.934 174.990 -0.042 0.000 1.268 311 C CA -0.123 58.862 59.018 -0.054 0.000 1.828 311 C CB 0.757 28.471 27.740 -0.044 0.000 2.442 311 C HN 0.270 nan 8.230 nan 0.000 0.549 312 T N 6.400 120.920 114.554 -0.058 0.000 2.807 312 T HA 0.583 4.942 4.350 0.015 0.000 0.279 312 T C -0.226 174.474 174.700 0.000 0.000 0.993 312 T CA -0.302 61.797 62.100 -0.002 0.000 0.970 312 T CB 0.924 69.765 68.868 -0.044 0.000 0.950 312 T HN 0.552 nan 8.240 nan 0.000 0.441 313 M N 3.027 122.679 119.600 0.087 0.000 2.664 313 M HA 0.680 5.169 4.480 0.015 0.000 0.314 313 M C -1.389 175.027 176.300 0.193 0.000 1.200 313 M CA -1.249 54.093 55.300 0.070 0.000 0.916 313 M CB 2.113 34.742 32.600 0.048 0.000 1.717 313 M HN 0.334 nan 8.290 nan 0.000 0.470 314 L N 2.232 123.530 121.223 0.124 0.000 2.406 314 L HA 0.712 5.061 4.340 0.015 0.000 0.272 314 L C -1.589 175.285 176.870 0.007 0.000 0.980 314 L CA -0.466 54.441 54.840 0.111 0.000 0.831 314 L CB 1.896 44.048 42.059 0.155 0.000 1.253 314 L HN 0.549 nan 8.230 nan 0.000 0.406 315 V N 4.472 124.366 119.914 -0.034 0.000 2.588 315 V HA 0.593 4.722 4.120 0.015 0.000 0.304 315 V C -0.549 175.368 176.094 -0.295 0.000 1.042 315 V CA -0.725 61.529 62.300 -0.076 0.000 0.877 315 V CB 2.033 33.901 31.823 0.075 0.000 0.996 315 V HN 0.775 nan 8.190 nan 0.000 0.425 316 N N 3.558 122.039 118.700 -0.364 0.000 2.664 316 N HA 0.443 5.192 4.740 0.015 0.000 0.257 316 N C 0.613 175.985 175.510 -0.230 0.000 1.108 316 N CA 0.426 53.047 53.050 -0.714 0.000 0.822 316 N CB 2.113 40.090 38.487 -0.849 0.000 1.199 316 N HN 1.055 nan 8.380 nan 0.000 0.529 317 G N 3.417 112.226 108.800 0.016 0.000 2.629 317 G HA2 -0.405 3.564 3.960 0.015 0.000 0.313 317 G HA3 -0.405 3.564 3.960 0.015 0.000 0.313 317 G C 0.553 175.306 174.900 -0.246 0.000 1.217 317 G CA 1.032 46.134 45.100 0.003 0.000 0.994 317 G HN 0.637 nan 8.290 nan 0.000 0.549 318 D N 1.612 121.777 120.400 -0.391 0.000 2.349 318 D HA 0.184 4.833 4.640 0.015 0.000 0.224 318 D C 0.369 176.546 176.300 -0.205 0.000 1.029 318 D CA 0.843 54.469 54.000 -0.624 0.000 0.879 318 D CB -0.296 40.092 40.800 -0.687 0.000 0.906 318 D HN 0.470 nan 8.370 nan 0.000 0.528 319 D N 0.155 120.483 120.400 -0.119 0.000 2.277 319 D HA 0.415 5.064 4.640 0.015 0.000 0.249 319 D C -0.797 175.487 176.300 -0.028 0.000 1.134 319 D CA -0.366 53.608 54.000 -0.045 0.000 0.863 319 D CB 1.289 42.055 40.800 -0.057 0.000 1.143 319 D HN 0.040 nan 8.370 nan 0.000 0.458 320 L N 3.857 125.107 121.223 0.045 0.000 2.410 320 L HA 0.669 5.018 4.340 0.015 0.000 0.270 320 L C -1.751 175.117 176.870 -0.004 0.000 0.983 320 L CA -0.911 53.957 54.840 0.046 0.000 0.822 320 L CB 1.975 44.123 42.059 0.148 0.000 1.285 320 L HN 0.224 nan 8.230 nan 0.000 0.409 321 V N 6.043 125.909 119.914 -0.081 0.000 2.588 321 V HA 0.811 4.940 4.120 0.015 0.000 0.304 321 V C -1.470 174.451 176.094 -0.288 0.000 1.042 321 V CA -0.313 61.883 62.300 -0.174 0.000 0.877 321 V CB 2.227 33.986 31.823 -0.106 0.000 0.996 321 V HN 0.608 nan 8.190 nan 0.000 0.425 322 V N 7.632 127.188 119.914 -0.597 0.000 2.604 322 V HA 0.602 4.731 4.120 0.015 0.000 0.305 322 V C -0.362 175.459 176.094 -0.455 0.000 1.043 322 V CA -0.499 61.429 62.300 -0.620 0.000 0.888 322 V CB 1.903 33.074 31.823 -1.086 0.000 0.995 322 V HN 0.792 nan 8.190 nan 0.000 0.429 323 I N 4.706 125.132 120.570 -0.240 0.000 2.418 323 I HA 0.622 4.801 4.170 0.015 0.000 0.287 323 I C -0.055 175.970 176.117 -0.154 0.000 1.008 323 I CA -0.242 60.974 61.300 -0.140 0.000 1.104 323 I CB 1.533 39.494 38.000 -0.064 0.000 1.264 323 I HN 0.910 nan 8.210 nan 0.000 0.438 324 C N 2.784 121.993 119.300 -0.150 0.000 3.308 324 C HA 0.610 5.079 4.460 0.015 0.000 0.360 324 C C -0.563 174.335 174.990 -0.153 0.000 1.695 324 C CA -0.859 58.084 59.018 -0.125 0.000 1.366 324 C CB 1.854 29.559 27.740 -0.058 0.000 2.121 324 C HN 0.591 nan 8.230 nan 0.000 0.442 325 E N 1.789 121.925 120.200 -0.107 0.000 2.167 325 E HA 0.322 4.681 4.350 0.015 0.000 0.284 325 E C -0.122 176.445 176.600 -0.054 0.000 1.016 325 E CA 0.421 56.761 56.400 -0.101 0.000 0.817 325 E CB 1.770 31.425 29.700 -0.076 0.000 1.080 325 E HN 0.705 nan 8.360 nan 0.000 0.397 326 S N 1.784 117.460 115.700 -0.039 0.000 2.572 326 S HA 0.267 4.746 4.470 0.015 0.000 0.279 326 S C 0.583 175.195 174.600 0.020 0.000 1.341 326 S CA 0.166 58.388 58.200 0.037 0.000 1.043 326 S CB 0.652 63.930 63.200 0.129 0.000 0.887 326 S HN 0.547 nan 8.310 nan 0.000 0.516 327 A N 3.115 125.956 122.820 0.035 0.000 2.508 327 A HA 0.663 4.992 4.320 0.015 0.000 0.257 327 A C 0.836 178.430 177.584 0.016 0.000 1.226 327 A CA 0.298 52.345 52.037 0.016 0.000 0.947 327 A CB -0.599 18.409 19.000 0.013 0.000 1.079 327 A HN 1.821 nan 8.150 nan 0.000 0.531 328 G N -1.919 106.898 108.800 0.029 0.000 2.525 328 G HA2 0.093 4.062 3.960 0.015 0.000 0.685 328 G HA3 0.093 4.062 3.960 0.015 0.000 0.685 328 G C 0.310 175.223 174.900 0.022 0.000 1.285 328 G CA -0.145 44.955 45.100 0.001 0.000 0.849 328 G HN 0.260 nan 8.290 nan 0.000 0.653 329 T N 0.347 114.884 114.554 -0.028 0.000 2.622 329 T HA -0.201 4.158 4.350 0.015 0.000 0.266 329 T C 2.355 177.080 174.700 0.043 0.000 1.047 329 T CA 2.435 64.536 62.100 0.002 0.000 1.159 329 T CB -0.276 68.556 68.868 -0.060 0.000 0.863 329 T HN 0.572 nan 8.240 nan 0.000 0.422 330 Q N 0.795 120.604 119.800 0.015 0.000 2.050 330 Q HA -0.114 4.235 4.340 0.015 0.000 0.202 330 Q C 2.448 178.459 176.000 0.018 0.000 0.980 330 Q CA 1.395 57.207 55.803 0.015 0.000 0.840 330 Q CB -0.183 28.557 28.738 0.004 0.000 0.898 330 Q HN 0.644 nan 8.270 nan 0.000 0.424 331 E N -0.042 120.169 120.200 0.018 0.000 2.110 331 E HA -0.199 4.160 4.350 0.015 0.000 0.193 331 E C 1.140 177.752 176.600 0.021 0.000 0.988 331 E CA 1.343 57.753 56.400 0.016 0.000 0.804 331 E CB -0.361 29.348 29.700 0.014 0.000 0.745 331 E HN 0.383 nan 8.360 nan 0.000 0.458 332 D N 1.553 121.979 120.400 0.044 0.000 2.144 332 D HA -0.029 4.620 4.640 0.015 0.000 0.200 332 D C 1.973 178.275 176.300 0.004 0.000 0.978 332 D CA 1.758 55.784 54.000 0.043 0.000 0.833 332 D CB -0.262 40.615 40.800 0.127 0.000 0.961 332 D HN 0.290 nan 8.370 nan 0.000 0.470 333 A N 1.035 123.868 122.820 0.022 0.000 1.873 333 A HA -0.018 4.311 4.320 0.015 0.000 0.215 333 A C 2.313 179.886 177.584 -0.018 0.000 1.186 333 A CA 2.164 54.200 52.037 -0.001 0.000 0.616 333 A CB -0.775 18.237 19.000 0.020 0.000 0.823 333 A HN 0.224 nan 8.150 nan 0.000 0.442 334 A N -0.161 122.657 122.820 -0.004 0.000 1.902 334 A HA 0.151 4.480 4.320 0.015 0.000 0.217 334 A C 2.473 180.053 177.584 -0.006 0.000 1.181 334 A CA 2.122 54.157 52.037 -0.004 0.000 0.623 334 A CB -0.962 18.040 19.000 0.002 0.000 0.818 334 A HN 1.072 nan 8.150 nan 0.000 0.443 335 A N -1.069 121.745 122.820 -0.010 0.000 1.969 335 A HA 0.069 4.398 4.320 0.015 0.000 0.218 335 A C 2.068 179.637 177.584 -0.025 0.000 1.169 335 A CA 1.534 53.568 52.037 -0.005 0.000 0.635 335 A CB -0.442 18.557 19.000 -0.002 0.000 0.810 335 A HN 0.463 nan 8.150 nan 0.000 0.445 336 L N -0.394 120.769 121.223 -0.100 0.000 2.072 336 L HA -0.063 4.286 4.340 0.015 0.000 0.205 336 L C 2.518 179.366 176.870 -0.037 0.000 1.079 336 L CA 1.446 56.162 54.840 -0.207 0.000 0.752 336 L CB -0.439 41.420 42.059 -0.333 0.000 0.906 336 L HN 0.247 nan 8.230 nan 0.000 0.436 337 R N -0.531 119.957 120.500 -0.020 0.000 2.105 337 R HA -0.132 4.217 4.340 0.015 0.000 0.239 337 R C 2.112 178.431 176.300 0.032 0.000 1.135 337 R CA 1.400 57.509 56.100 0.015 0.000 0.967 337 R CB -0.978 29.323 30.300 0.002 0.000 0.861 337 R HN 0.474 nan 8.270 nan 0.000 0.442 338 A N 0.498 123.335 122.820 0.029 0.000 1.930 338 A HA -0.159 4.170 4.320 0.015 0.000 0.217 338 A C 2.014 179.615 177.584 0.028 0.000 1.175 338 A CA 0.958 53.007 52.037 0.019 0.000 0.627 338 A CB -0.626 18.386 19.000 0.019 0.000 0.815 338 A HN 0.350 nan 8.150 nan 0.000 0.443 339 F N 1.392 121.292 119.950 -0.084 0.000 2.102 339 F HA -0.172 4.365 4.527 0.016 0.000 0.298 339 F C 2.389 178.136 175.800 -0.088 0.000 1.105 339 F CA 2.326 60.272 58.000 -0.092 0.000 1.239 339 F CB -0.577 38.357 39.000 -0.110 0.000 0.991 339 F HN 0.196 nan 8.300 nan 0.000 0.474 340 T N 0.398 115.030 114.554 0.131 0.000 2.746 340 T HA -0.171 4.188 4.350 0.015 0.000 0.267 340 T C 1.720 176.397 174.700 -0.038 0.000 1.039 340 T CA 1.566 63.740 62.100 0.125 0.000 1.142 340 T CB -0.269 68.749 68.868 0.251 0.000 0.866 340 T HN 0.273 nan 8.240 nan 0.000 0.444 341 E N 1.225 121.388 120.200 -0.062 0.000 2.110 341 E HA -0.018 4.341 4.350 0.015 0.000 0.193 341 E C 2.553 179.028 176.600 -0.208 0.000 0.988 341 E CA 1.100 57.442 56.400 -0.097 0.000 0.804 341 E CB -0.549 29.107 29.700 -0.073 0.000 0.745 341 E HN 0.524 nan 8.360 nan 0.000 0.458 342 A N 1.386 124.026 122.820 -0.300 0.000 1.877 342 A HA -0.164 4.165 4.320 0.015 0.000 0.216 342 A C 2.224 179.407 177.584 -0.668 0.000 1.186 342 A CA 1.539 53.271 52.037 -0.508 0.000 0.620 342 A CB -0.380 18.346 19.000 -0.457 0.000 0.822 342 A HN 0.117 nan 8.150 nan 0.000 0.443 343 M N -0.246 119.042 119.600 -0.520 0.000 2.108 343 M HA -0.121 4.368 4.480 0.015 0.000 0.261 343 M C 2.188 178.426 176.300 -0.104 0.000 1.066 343 M CA 2.039 57.166 55.300 -0.287 0.000 1.107 343 M CB -1.952 30.444 32.600 -0.341 0.000 1.356 343 M HN 0.458 nan 8.290 nan 0.000 0.406 344 T N 0.070 114.562 114.554 -0.104 0.000 2.720 344 T HA -0.140 4.219 4.350 0.015 0.000 0.268 344 T C 1.980 176.633 174.700 -0.077 0.000 1.037 344 T CA 1.195 63.268 62.100 -0.045 0.000 1.144 344 T CB -0.206 68.640 68.868 -0.037 0.000 0.864 344 T HN 0.383 nan 8.240 nan 0.000 0.444 345 R N -0.206 120.182 120.500 -0.186 0.000 2.115 345 R HA 0.003 4.352 4.340 0.015 0.000 0.230 345 R C 1.810 178.072 176.300 -0.064 0.000 1.111 345 R CA 1.064 57.061 56.100 -0.172 0.000 0.976 345 R CB -0.240 29.889 30.300 -0.286 0.000 0.870 345 R HN 0.567 nan 8.270 nan 0.000 0.445 346 Y N -0.375 119.887 120.300 -0.062 0.000 2.529 346 Y HA -0.000 4.558 4.550 0.014 0.000 0.290 346 Y C 0.867 176.739 175.900 -0.046 0.000 1.177 346 Y CA -0.327 57.734 58.100 -0.066 0.000 1.305 346 Y CB 0.485 38.937 38.460 -0.013 0.000 1.047 346 Y HN -0.008 nan 8.280 nan 0.000 0.522 347 S N 0.436 116.197 115.700 0.102 0.000 4.044 347 S HA -0.158 4.321 4.470 0.015 0.000 0.371 347 S C -0.244 174.392 174.600 0.059 0.000 0.977 347 S CA 0.314 58.553 58.200 0.065 0.000 1.092 347 S CB -1.373 61.850 63.200 0.039 0.000 0.845 347 S HN 0.564 nan 8.310 nan 0.000 0.496 348 A N 1.816 124.696 122.820 0.101 0.000 3.415 348 A HA 0.560 4.889 4.320 0.015 0.000 0.244 348 A C -2.241 175.484 177.584 0.236 0.000 0.988 348 A CA -0.637 51.498 52.037 0.162 0.000 0.991 348 A CB 0.871 20.015 19.000 0.240 0.000 1.240 348 A HN 0.447 nan 8.150 nan 0.000 0.541 349 P HA 0.266 nan 4.420 nan 0.000 0.272 349 P C -2.862 174.492 177.300 0.090 0.000 1.223 349 P CA -0.892 62.271 63.100 0.105 0.000 0.784 349 P CB 0.722 32.424 31.700 0.004 0.000 0.923 350 P HA 0.074 nan 4.420 nan 0.000 0.277 350 P C 0.919 178.148 177.300 -0.119 0.000 1.240 350 P CA 0.049 63.040 63.100 -0.182 0.000 0.798 350 P CB 0.750 32.322 31.700 -0.214 0.000 0.979 351 G N 2.088 110.807 108.800 -0.136 0.000 2.454 351 G HA2 -0.030 3.939 3.960 0.015 0.000 0.214 351 G HA3 -0.030 3.939 3.960 0.015 0.000 0.214 351 G C -0.045 174.812 174.900 -0.071 0.000 1.217 351 G CA 0.448 45.504 45.100 -0.074 0.000 0.799 351 G HN 0.529 nan 8.290 nan 0.000 0.538 352 D N 0.440 120.791 120.400 -0.082 0.000 2.619 352 D HA 0.402 5.051 4.640 0.015 0.000 0.241 352 D C -2.767 173.493 176.300 -0.067 0.000 1.087 352 D CA -1.226 52.741 54.000 -0.056 0.000 0.851 352 D CB 1.884 42.661 40.800 -0.038 0.000 1.474 352 D HN -0.055 nan 8.370 nan 0.000 0.478 353 P HA 0.104 nan 4.420 nan 0.000 0.264 353 P C -2.202 175.092 177.300 -0.010 0.000 1.183 353 P CA -0.648 62.440 63.100 -0.020 0.000 0.763 353 P CB -0.260 31.438 31.700 -0.003 0.000 0.807 354 P HA 0.093 nan 4.420 nan 0.000 0.271 354 P C -0.827 176.468 177.300 -0.008 0.000 1.233 354 P CA 0.035 63.166 63.100 0.052 0.000 0.789 354 P CB 0.584 32.370 31.700 0.143 0.000 0.951 355 Q N 1.278 121.086 119.800 0.013 0.000 2.285 355 Q HA 0.423 4.772 4.340 0.015 0.000 0.269 355 Q C -2.596 173.402 176.000 -0.002 0.000 1.030 355 Q CA -2.310 53.492 55.803 -0.002 0.000 0.788 355 Q CB 1.831 30.582 28.738 0.021 0.000 1.266 355 Q HN 0.285 nan 8.270 nan 0.000 0.438 356 P HA 0.163 nan 4.420 nan 0.000 0.271 356 P C -0.848 176.365 177.300 -0.146 0.000 1.216 356 P CA -0.153 62.884 63.100 -0.105 0.000 0.776 356 P CB 1.130 32.773 31.700 -0.095 0.000 0.881 357 E N 1.414 121.461 120.200 -0.255 0.000 2.272 357 E HA 0.347 4.706 4.350 0.015 0.000 0.269 357 E C -0.872 175.536 176.600 -0.321 0.000 0.877 357 E CA -0.524 55.772 56.400 -0.173 0.000 0.755 357 E CB 1.046 30.735 29.700 -0.019 0.000 1.192 357 E HN 0.310 nan 8.360 nan 0.000 0.422 358 Y N 0.498 120.927 120.300 0.215 0.000 2.467 358 Y HA 0.288 4.847 4.550 0.015 0.000 0.250 358 Y C 0.025 176.155 175.900 0.384 0.000 1.155 358 Y CA -0.465 57.818 58.100 0.304 0.000 1.249 358 Y CB 0.950 39.507 38.460 0.162 0.000 1.146 358 Y HN 0.319 nan 8.280 nan 0.000 0.524 359 D N 0.167 120.706 120.400 0.232 0.000 2.492 359 D HA 0.122 4.771 4.640 0.015 0.000 0.248 359 D C 0.706 176.778 176.300 -0.381 0.000 1.101 359 D CA -0.438 53.571 54.000 0.014 0.000 0.840 359 D CB 1.673 42.486 40.800 0.022 0.000 1.209 359 D HN 0.059 nan 8.370 nan 0.000 0.524 360 L N 4.148 124.791 121.223 -0.967 0.000 2.081 360 L HA -0.095 4.254 4.340 0.015 0.000 0.212 360 L C 1.781 178.322 176.870 -0.548 0.000 1.080 360 L CA 2.041 56.164 54.840 -1.194 0.000 0.754 360 L CB -0.495 40.663 42.059 -1.501 0.000 0.893 360 L HN 0.710 nan 8.230 nan 0.000 0.433 361 E N -1.111 118.873 120.200 -0.360 0.000 2.265 361 E HA -0.200 4.159 4.350 0.015 0.000 0.196 361 E C 1.610 178.118 176.600 -0.153 0.000 0.996 361 E CA 0.572 56.845 56.400 -0.212 0.000 0.832 361 E CB 0.005 29.628 29.700 -0.129 0.000 0.756 361 E HN 0.425 nan 8.360 nan 0.000 0.491 362 L N 0.833 121.970 121.223 -0.144 0.000 2.591 362 L HA 0.194 4.543 4.340 0.015 0.000 0.228 362 L C 0.280 177.107 176.870 -0.073 0.000 1.133 362 L CA 0.571 55.364 54.840 -0.079 0.000 0.880 362 L CB 0.023 42.060 42.059 -0.037 0.000 1.033 362 L HN 0.111 nan 8.230 nan 0.000 0.450 363 I N -0.563 119.938 120.570 -0.114 0.000 2.315 363 I HA 0.177 4.356 4.170 0.015 0.000 0.291 363 I C 0.494 176.571 176.117 -0.066 0.000 1.006 363 I CA -0.148 61.103 61.300 -0.081 0.000 1.265 363 I CB 1.400 39.331 38.000 -0.114 0.000 1.387 363 I HN -0.041 nan 8.210 nan 0.000 0.475 364 T N 4.314 118.850 114.554 -0.030 0.000 2.823 364 T HA 0.606 4.965 4.350 0.015 0.000 0.279 364 T C -0.700 173.999 174.700 -0.002 0.000 0.998 364 T CA -0.320 61.770 62.100 -0.017 0.000 0.994 364 T CB 1.326 70.189 68.868 -0.008 0.000 0.960 364 T HN 0.560 nan 8.240 nan 0.000 0.448 365 S N 2.134 117.836 115.700 0.004 0.000 2.535 365 S HA 0.468 4.947 4.470 0.015 0.000 0.272 365 S C -0.278 174.337 174.600 0.026 0.000 1.149 365 S CA -0.300 57.905 58.200 0.009 0.000 0.888 365 S CB 0.611 63.804 63.200 -0.013 0.000 1.110 365 S HN 1.217 nan 8.310 nan 0.000 0.463 366 C N 2.856 122.176 119.300 0.034 0.000 4.432 366 C HA -0.171 4.298 4.460 0.015 0.000 0.294 366 C C 1.087 176.148 174.990 0.117 0.000 1.398 366 C CA 0.772 59.829 59.018 0.065 0.000 1.988 366 C CB -3.117 24.652 27.740 0.048 0.000 1.251 366 C HN 1.590 nan 8.230 nan 0.000 0.791 367 S N -1.850 113.904 115.700 0.090 0.000 3.358 367 S HA -0.228 4.251 4.470 0.015 0.000 0.309 367 S C 0.298 174.957 174.600 0.098 0.000 1.247 367 S CA 1.320 59.572 58.200 0.087 0.000 0.961 367 S CB -1.665 61.599 63.200 0.106 0.000 1.074 367 S HN 1.843 nan 8.310 nan 0.000 0.625 368 S N 1.139 116.905 115.700 0.109 0.000 2.671 368 S HA 0.825 5.304 4.470 0.015 0.000 0.299 368 S C -0.766 173.862 174.600 0.047 0.000 1.116 368 S CA -0.721 57.554 58.200 0.126 0.000 0.912 368 S CB 1.995 65.358 63.200 0.271 0.000 1.130 368 S HN 0.577 nan 8.310 nan 0.000 0.501 369 N N -0.793 117.921 118.700 0.023 0.000 2.329 369 N HA 0.408 5.157 4.740 0.015 0.000 0.282 369 N C -1.584 173.871 175.510 -0.093 0.000 1.198 369 N CA -0.698 52.323 53.050 -0.050 0.000 0.790 369 N CB 1.616 40.066 38.487 -0.062 0.000 1.579 369 N HN 0.442 nan 8.380 nan 0.000 0.475 370 V N 0.629 120.453 119.914 -0.150 0.000 2.583 370 V HA 0.390 4.519 4.120 0.015 0.000 0.287 370 V C 0.469 176.426 176.094 -0.227 0.000 1.051 370 V CA 0.088 62.270 62.300 -0.197 0.000 1.010 370 V CB 0.993 32.689 31.823 -0.212 0.000 0.988 370 V HN 0.865 nan 8.190 nan 0.000 0.478 371 S N 3.302 118.771 115.700 -0.384 0.000 2.732 371 S HA 0.839 5.318 4.470 0.015 0.000 0.293 371 S C -1.183 173.270 174.600 -0.244 0.000 1.159 371 S CA -0.546 57.465 58.200 -0.316 0.000 0.847 371 S CB 2.104 65.103 63.200 -0.335 0.000 1.169 371 S HN 0.440 nan 8.310 nan 0.000 0.501 372 V N 1.192 121.072 119.914 -0.056 0.000 2.680 372 V HA 0.972 5.101 4.120 0.015 0.000 0.309 372 V C 0.243 176.332 176.094 -0.009 0.000 1.052 372 V CA -0.339 61.903 62.300 -0.096 0.000 0.908 372 V CB 0.889 32.540 31.823 -0.287 0.000 1.001 372 V HN 1.144 nan 8.190 nan 0.000 0.431 373 A N 2.525 125.221 122.820 -0.206 0.000 2.525 373 A HA 0.946 5.275 4.320 0.015 0.000 0.291 373 A C -1.494 175.682 177.584 -0.680 0.000 1.268 373 A CA -0.603 51.172 52.037 -0.437 0.000 0.712 373 A CB 1.660 20.202 19.000 -0.764 0.000 1.320 373 A HN 0.936 nan 8.150 nan 0.000 0.456 374 H N 0.334 119.062 119.070 -0.570 0.000 2.600 374 H HA 0.444 5.009 4.556 0.015 0.000 0.357 374 H C -0.581 174.353 175.328 -0.657 0.000 1.106 374 H CA -0.333 55.395 56.048 -0.533 0.000 1.193 374 H CB 1.410 30.893 29.762 -0.464 0.000 1.594 374 H HN 0.799 nan 8.280 nan 0.000 0.526 375 D N 1.526 121.787 120.400 -0.232 0.000 2.447 375 D HA 0.139 4.787 4.640 0.015 0.000 0.265 375 D C 1.225 177.590 176.300 0.108 0.000 1.250 375 D CA -0.109 53.831 54.000 -0.100 0.000 1.046 375 D CB 0.777 41.545 40.800 -0.053 0.000 1.095 375 D HN 0.528 nan 8.370 nan 0.000 0.555 376 A N 0.457 123.359 122.820 0.137 0.000 1.884 376 A HA -0.262 4.067 4.320 0.015 0.000 0.219 376 A C 2.352 180.020 177.584 0.140 0.000 1.197 376 A CA 3.637 55.770 52.037 0.160 0.000 0.637 376 A CB -1.420 17.634 19.000 0.090 0.000 0.827 376 A HN 0.737 nan 8.150 nan 0.000 0.450 377 S N -1.885 113.870 115.700 0.092 0.000 2.399 377 S HA 0.238 4.717 4.470 0.015 0.000 0.231 377 S C 1.598 176.251 174.600 0.088 0.000 1.022 377 S CA 1.723 59.965 58.200 0.069 0.000 0.983 377 S CB -0.452 62.775 63.200 0.046 0.000 0.803 377 S HN 2.120 nan 8.310 nan 0.000 0.480 378 G N 0.443 109.318 108.800 0.125 0.000 2.205 378 G HA2 -0.186 3.783 3.960 0.015 0.000 0.180 378 G HA3 -0.186 3.783 3.960 0.015 0.000 0.180 378 G C -0.083 174.913 174.900 0.159 0.000 1.004 378 G CA 0.012 45.195 45.100 0.139 0.000 0.670 378 G HN 0.750 nan 8.290 nan 0.000 0.496 379 K N 0.974 121.424 120.400 0.083 0.000 2.185 379 K HA 0.545 4.874 4.320 0.015 0.000 0.271 379 K C 0.742 177.290 176.600 -0.087 0.000 1.013 379 K CA -0.744 55.565 56.287 0.037 0.000 0.943 379 K CB 0.381 32.880 32.500 -0.002 0.000 0.998 379 K HN 0.214 nan 8.250 nan 0.000 0.468 380 R N 1.702 122.084 120.500 -0.197 0.000 2.484 380 R HA 0.090 4.439 4.340 0.015 0.000 0.293 380 R C -0.814 175.234 176.300 -0.421 0.000 1.023 380 R CA -0.117 55.684 56.100 -0.498 0.000 1.037 380 R CB 0.560 30.601 30.300 -0.432 0.000 0.951 380 R HN 0.242 nan 8.270 nan 0.000 0.418 381 V N 5.061 124.685 119.914 -0.483 0.000 2.588 381 V HA 0.280 4.409 4.120 0.015 0.000 0.304 381 V C -0.896 175.036 176.094 -0.269 0.000 1.042 381 V CA -0.833 61.296 62.300 -0.285 0.000 0.877 381 V CB 1.468 33.171 31.823 -0.200 0.000 0.996 381 V HN 0.584 nan 8.190 nan 0.000 0.425 382 Y N 4.996 125.286 120.300 -0.016 0.000 2.335 382 Y HA 0.716 5.275 4.550 0.015 0.000 0.323 382 Y C -0.020 175.945 175.900 0.108 0.000 1.224 382 Y CA -0.177 57.923 58.100 -0.000 0.000 1.241 382 Y CB 1.491 39.905 38.460 -0.078 0.000 1.235 382 Y HN 0.727 nan 8.280 nan 0.000 0.492 383 Y N -1.175 119.188 120.300 0.105 0.000 2.713 383 Y HA 0.604 5.163 4.550 0.015 0.000 0.335 383 Y C -2.218 173.737 175.900 0.092 0.000 1.222 383 Y CA -1.988 56.153 58.100 0.068 0.000 1.061 383 Y CB 0.638 39.114 38.460 0.025 0.000 1.314 383 Y HN 0.451 nan 8.280 nan 0.000 0.453 384 L N 2.279 123.546 121.223 0.073 0.000 2.312 384 L HA 0.682 5.031 4.340 0.015 0.000 0.281 384 L C 0.084 177.136 176.870 0.303 0.000 1.070 384 L CA -0.255 54.634 54.840 0.081 0.000 0.805 384 L CB 1.757 43.904 42.059 0.147 0.000 1.174 384 L HN 1.017 nan 8.230 nan 0.000 0.434 385 T N 3.244 117.939 114.554 0.235 0.000 2.696 385 T HA 0.770 5.129 4.350 0.015 0.000 0.291 385 T C -1.355 173.462 174.700 0.195 0.000 1.095 385 T CA -0.628 61.682 62.100 0.350 0.000 1.026 385 T CB 1.822 70.883 68.868 0.321 0.000 1.390 385 T HN 0.807 nan 8.240 nan 0.000 0.513 386 R N 0.494 121.045 120.500 0.085 0.000 2.728 386 R HA 0.460 4.809 4.340 0.015 0.000 0.274 386 R C -1.483 174.648 176.300 -0.281 0.000 1.030 386 R CA -1.031 55.010 56.100 -0.098 0.000 0.876 386 R CB 0.379 30.583 30.300 -0.160 0.000 1.259 386 R HN 0.569 nan 8.270 nan 0.000 0.468 387 D N 1.901 122.145 120.400 -0.260 0.000 2.458 387 D HA 0.047 4.696 4.640 0.015 0.000 0.243 387 D C -1.448 174.502 176.300 -0.584 0.000 1.146 387 D CA -1.146 52.656 54.000 -0.329 0.000 0.877 387 D CB 1.221 41.903 40.800 -0.197 0.000 1.176 387 D HN 0.381 nan 8.370 nan 0.000 0.461 388 P HA 0.051 nan 4.420 nan 0.000 0.261 388 P C 1.044 178.033 177.300 -0.520 0.000 1.352 388 P CA -0.080 62.397 63.100 -1.039 0.000 0.891 388 P CB 0.377 31.171 31.700 -1.511 0.000 1.383 389 T N 0.124 114.484 114.554 -0.323 0.000 2.635 389 T HA -0.140 4.219 4.350 0.015 0.000 0.267 389 T C 1.748 176.377 174.700 -0.119 0.000 1.040 389 T CA 2.484 64.482 62.100 -0.169 0.000 1.156 389 T CB -0.986 67.824 68.868 -0.097 0.000 0.863 389 T HN 0.215 nan 8.240 nan 0.000 0.430 390 T N 2.083 116.574 114.554 -0.104 0.000 2.737 390 T HA -0.037 4.322 4.350 0.015 0.000 0.265 390 T C -0.597 174.060 174.700 -0.072 0.000 1.038 390 T CA 1.054 63.121 62.100 -0.055 0.000 1.144 390 T CB -1.190 67.688 68.868 0.015 0.000 0.866 390 T HN 0.332 nan 8.240 nan 0.000 0.434 391 P HA -0.007 nan 4.420 nan 0.000 0.215 391 P C 1.585 178.904 177.300 0.032 0.000 1.153 391 P CA 0.960 64.058 63.100 -0.005 0.000 0.853 391 P CB -0.245 31.433 31.700 -0.036 0.000 0.788 392 L N -1.200 119.992 121.223 -0.051 0.000 2.046 392 L HA -0.168 4.181 4.340 0.015 0.000 0.208 392 L C 2.518 179.402 176.870 0.023 0.000 1.077 392 L CA 1.596 56.425 54.840 -0.018 0.000 0.747 392 L CB -1.246 40.762 42.059 -0.085 0.000 0.896 392 L HN -0.052 nan 8.230 nan 0.000 0.432 393 A N 0.307 123.134 122.820 0.011 0.000 1.877 393 A HA -0.220 4.109 4.320 0.015 0.000 0.216 393 A C 2.393 180.028 177.584 0.085 0.000 1.186 393 A CA 1.645 53.708 52.037 0.043 0.000 0.620 393 A CB -0.488 18.510 19.000 -0.003 0.000 0.822 393 A HN 0.322 nan 8.150 nan 0.000 0.443 394 R N -0.694 119.831 120.500 0.042 0.000 2.092 394 R HA -0.011 4.338 4.340 0.015 0.000 0.231 394 R C 2.429 178.869 176.300 0.234 0.000 1.119 394 R CA 1.048 57.194 56.100 0.077 0.000 0.970 394 R CB -0.405 29.893 30.300 -0.003 0.000 0.864 394 R HN 0.517 nan 8.270 nan 0.000 0.440 395 A N 1.113 124.079 122.820 0.245 0.000 1.930 395 A HA -0.074 4.255 4.320 0.015 0.000 0.217 395 A C 2.307 180.064 177.584 0.287 0.000 1.175 395 A CA 1.591 53.851 52.037 0.372 0.000 0.627 395 A CB -0.467 18.754 19.000 0.368 0.000 0.815 395 A HN 0.383 nan 8.150 nan 0.000 0.443 396 A N -1.469 121.457 122.820 0.176 0.000 1.929 396 A HA -0.123 4.206 4.320 0.015 0.000 0.216 396 A C 2.070 179.781 177.584 0.211 0.000 1.176 396 A CA 1.176 53.290 52.037 0.128 0.000 0.628 396 A CB -0.775 18.287 19.000 0.103 0.000 0.816 396 A HN 0.830 nan 8.150 nan 0.000 0.444 397 W N 1.249 122.595 121.300 0.077 0.000 2.358 397 W HA -0.141 4.528 4.660 0.016 0.000 0.303 397 W C 1.354 177.937 176.519 0.106 0.000 1.208 397 W CA 1.868 59.257 57.345 0.073 0.000 1.274 397 W CB -0.158 29.324 29.460 0.036 0.000 1.138 397 W HN 0.545 nan 8.180 nan 0.000 0.515 398 E N -0.779 119.669 120.200 0.414 0.000 2.482 398 E HA -0.091 4.268 4.350 0.015 0.000 0.196 398 E C 1.863 178.634 176.600 0.285 0.000 1.047 398 E CA 1.137 57.751 56.400 0.356 0.000 0.869 398 E CB -0.028 29.938 29.700 0.444 0.000 0.836 398 E HN 0.084 nan 8.360 nan 0.000 0.520 399 T N 0.268 114.969 114.554 0.244 0.000 2.976 399 T HA 0.037 4.396 4.350 0.015 0.000 0.257 399 T C 1.913 176.664 174.700 0.085 0.000 1.051 399 T CA 0.931 63.143 62.100 0.187 0.000 1.141 399 T CB 0.122 69.093 68.868 0.171 0.000 0.881 399 T HN 0.219 nan 8.240 nan 0.000 0.461 400 A N 1.112 123.942 122.820 0.016 0.000 2.030 400 A HA 0.256 4.585 4.320 0.015 0.000 0.215 400 A C 1.150 178.673 177.584 -0.102 0.000 1.164 400 A CA 0.347 52.343 52.037 -0.069 0.000 0.697 400 A CB 0.132 19.041 19.000 -0.152 0.000 0.827 400 A HN 0.298 nan 8.150 nan 0.000 0.457 401 R N 0.333 120.761 120.500 -0.119 0.000 2.409 401 R HA 0.230 4.579 4.340 0.015 0.000 0.313 401 R C -0.961 175.400 176.300 0.102 0.000 0.953 401 R CA -0.658 55.397 56.100 -0.076 0.000 0.849 401 R CB 0.995 31.131 30.300 -0.274 0.000 1.171 401 R HN 0.433 nan 8.270 nan 0.000 0.458 402 H N 3.696 122.789 119.070 0.039 0.000 3.215 402 H HA 0.011 4.575 4.556 0.015 0.000 0.253 402 H C -0.508 174.874 175.328 0.090 0.000 1.102 402 H CA 0.523 56.618 56.048 0.080 0.000 1.482 402 H CB 0.190 29.984 29.762 0.054 0.000 1.542 402 H HN 0.651 nan 8.280 nan 0.000 0.498 403 T N 3.278 117.885 114.554 0.088 0.000 2.944 403 T HA 0.277 4.636 4.350 0.015 0.000 0.284 403 T C -1.279 173.439 174.700 0.029 0.000 1.010 403 T CA -1.558 60.619 62.100 0.127 0.000 1.025 403 T CB 1.982 70.955 68.868 0.175 0.000 1.079 403 T HN 0.375 nan 8.240 nan 0.000 0.516 404 P HA 0.061 nan 4.420 nan 0.000 0.214 404 P C 0.712 178.005 177.300 -0.011 0.000 1.162 404 P CA 0.688 63.787 63.100 -0.001 0.000 0.879 404 P CB 0.205 31.890 31.700 -0.025 0.000 0.786 405 I N 0.695 121.256 120.570 -0.016 0.000 2.392 405 I HA 0.216 4.395 4.170 0.015 0.000 0.295 405 I C -0.568 175.503 176.117 -0.076 0.000 0.985 405 I CA -0.821 60.451 61.300 -0.047 0.000 1.221 405 I CB 1.051 39.030 38.000 -0.036 0.000 1.366 405 I HN -0.171 nan 8.210 nan 0.000 0.467 406 N N 6.210 124.801 118.700 -0.181 0.000 2.918 406 N HA 0.026 4.775 4.740 0.015 0.000 0.247 406 N C 1.160 176.435 175.510 -0.391 0.000 1.117 406 N CA 0.019 52.869 53.050 -0.333 0.000 1.005 406 N CB 1.245 39.326 38.487 -0.676 0.000 1.297 406 N HN 0.732 nan 8.380 nan 0.000 0.513 407 S N 1.438 117.055 115.700 -0.138 0.000 2.440 407 S HA -0.124 4.355 4.470 0.015 0.000 0.238 407 S C 1.823 176.404 174.600 -0.032 0.000 1.010 407 S CA 0.308 58.467 58.200 -0.069 0.000 0.972 407 S CB -0.387 62.823 63.200 0.016 0.000 0.774 407 S HN 0.755 nan 8.310 nan 0.000 0.501 408 W N 0.932 122.184 121.300 -0.081 0.000 2.363 408 W HA 0.003 4.671 4.660 0.015 0.000 0.296 408 W C 1.678 178.118 176.519 -0.131 0.000 1.212 408 W CA 0.446 57.719 57.345 -0.120 0.000 1.260 408 W CB -1.047 28.148 29.460 -0.442 0.000 1.131 408 W HN 0.383 nan 8.180 nan 0.000 0.530 409 L N 2.858 123.501 121.223 -0.966 0.000 2.109 409 L HA 0.183 4.532 4.340 0.015 0.000 0.207 409 L C 2.592 179.283 176.870 -0.298 0.000 1.086 409 L CA 2.637 56.975 54.840 -0.837 0.000 0.760 409 L CB -1.288 40.024 42.059 -1.245 0.000 0.910 409 L HN 0.032 nan 8.230 nan 0.000 0.437 410 G N -0.749 107.903 108.800 -0.246 0.000 2.408 410 G HA2 -0.263 3.706 3.960 0.015 0.000 0.217 410 G HA3 -0.263 3.706 3.960 0.015 0.000 0.217 410 G C 1.460 176.375 174.900 0.024 0.000 1.150 410 G CA 0.639 45.677 45.100 -0.104 0.000 0.776 410 G HN 0.423 nan 8.290 nan 0.000 0.542 411 N N 0.544 119.312 118.700 0.114 0.000 2.188 411 N HA 0.007 4.756 4.740 0.015 0.000 0.184 411 N C 2.241 177.879 175.510 0.212 0.000 1.018 411 N CA 0.523 53.751 53.050 0.297 0.000 0.858 411 N CB -0.108 38.631 38.487 0.419 0.000 0.989 411 N HN 0.305 nan 8.380 nan 0.000 0.426 412 I N 0.982 121.645 120.570 0.155 0.000 2.226 412 I HA -0.236 3.943 4.170 0.015 0.000 0.245 412 I C 2.018 178.176 176.117 0.067 0.000 1.100 412 I CA 0.984 62.355 61.300 0.118 0.000 1.374 412 I CB -0.114 38.014 38.000 0.212 0.000 1.057 412 I HN 0.046 nan 8.210 nan 0.000 0.413 413 I N -0.218 120.397 120.570 0.076 0.000 2.252 413 I HA -0.283 3.896 4.170 0.015 0.000 0.245 413 I C 2.420 178.618 176.117 0.135 0.000 1.102 413 I CA 1.125 62.492 61.300 0.111 0.000 1.385 413 I CB -0.148 37.921 38.000 0.115 0.000 1.064 413 I HN 0.205 nan 8.210 nan 0.000 0.414 414 M N -0.979 118.637 119.600 0.027 0.000 2.349 414 M HA -0.081 4.408 4.480 0.015 0.000 0.266 414 M C 1.036 177.162 176.300 -0.289 0.000 1.076 414 M CA 1.621 56.841 55.300 -0.132 0.000 1.126 414 M CB -0.666 31.751 32.600 -0.304 0.000 1.392 414 M HN 0.213 nan 8.290 nan 0.000 0.440 415 Y N -0.695 119.596 120.300 -0.014 0.000 2.720 415 Y HA 0.421 4.979 4.550 0.015 0.000 0.268 415 Y C 1.785 177.439 175.900 -0.410 0.000 1.142 415 Y CA -0.330 57.657 58.100 -0.188 0.000 1.193 415 Y CB -0.296 37.968 38.460 -0.327 0.000 1.176 415 Y HN 0.164 nan 8.280 nan 0.000 0.542 416 A N 0.880 123.504 122.820 -0.327 0.000 2.032 416 A HA -0.154 4.175 4.320 0.015 0.000 0.221 416 A C -0.648 176.646 177.584 -0.482 0.000 1.165 416 A CA 1.503 53.290 52.037 -0.418 0.000 0.645 416 A CB -1.221 17.503 19.000 -0.460 0.000 0.807 416 A HN 0.288 nan 8.150 nan 0.000 0.453 417 P HA 0.040 nan 4.420 nan 0.000 0.240 417 P C 0.670 177.713 177.300 -0.428 0.000 1.190 417 P CA 1.074 63.897 63.100 -0.462 0.000 0.781 417 P CB -0.201 31.244 31.700 -0.425 0.000 0.931 418 T N -2.355 111.960 114.554 -0.398 0.000 2.868 418 T HA 0.124 4.483 4.350 0.015 0.000 0.292 418 T C 1.119 175.443 174.700 -0.627 0.000 1.028 418 T CA -0.637 61.201 62.100 -0.437 0.000 1.059 418 T CB 0.601 69.061 68.868 -0.680 0.000 0.991 418 T HN -0.159 nan 8.240 nan 0.000 0.531 419 L N 1.640 122.422 121.223 -0.734 0.000 2.046 419 L HA 0.045 4.394 4.340 0.015 0.000 0.208 419 L C 2.289 178.852 176.870 -0.512 0.000 1.077 419 L CA 1.544 55.867 54.840 -0.862 0.000 0.747 419 L CB -0.944 40.520 42.059 -0.991 0.000 0.896 419 L HN 0.907 nan 8.230 nan 0.000 0.432 420 W N -0.925 120.157 121.300 -0.364 0.000 2.476 420 W HA 0.213 4.883 4.660 0.015 0.000 0.281 420 W C 1.976 178.340 176.519 -0.258 0.000 1.230 420 W CA 0.640 57.799 57.345 -0.309 0.000 1.287 420 W CB -1.312 28.002 29.460 -0.243 0.000 1.108 420 W HN 0.308 nan 8.180 nan 0.000 0.567 421 A N 1.852 124.234 122.820 -0.730 0.000 1.929 421 A HA -0.078 4.251 4.320 0.015 0.000 0.216 421 A C 2.257 179.673 177.584 -0.280 0.000 1.176 421 A CA 1.355 53.105 52.037 -0.478 0.000 0.628 421 A CB -0.634 17.964 19.000 -0.670 0.000 0.816 421 A HN 0.270 nan 8.150 nan 0.000 0.444 422 R N -0.958 119.297 120.500 -0.408 0.000 2.062 422 R HA 0.076 4.425 4.340 0.015 0.000 0.229 422 R C 2.204 178.252 176.300 -0.421 0.000 1.128 422 R CA 1.642 57.498 56.100 -0.406 0.000 0.960 422 R CB -0.342 29.574 30.300 -0.641 0.000 0.855 422 R HN 0.490 nan 8.270 nan 0.000 0.432 423 M N -0.191 119.034 119.600 -0.625 0.000 2.236 423 M HA -0.010 4.479 4.480 0.015 0.000 0.266 423 M C 1.931 178.138 176.300 -0.155 0.000 1.070 423 M CA 1.481 56.497 55.300 -0.474 0.000 1.137 423 M CB 0.104 32.398 32.600 -0.508 0.000 1.378 423 M HN 0.115 nan 8.290 nan 0.000 0.426 424 I N -1.125 119.211 120.570 -0.390 0.000 2.900 424 I HA -0.104 4.075 4.170 0.015 0.000 0.251 424 I C 1.958 177.865 176.117 -0.351 0.000 1.102 424 I CA 0.177 60.990 61.300 -0.811 0.000 1.457 424 I CB -0.195 37.260 38.000 -0.909 0.000 1.285 424 I HN 0.098 nan 8.210 nan 0.000 0.459 425 L N 0.448 121.640 121.223 -0.052 0.000 2.017 425 L HA -0.126 4.223 4.340 0.015 0.000 0.208 425 L C 2.525 179.655 176.870 0.434 0.000 1.073 425 L CA 2.061 57.050 54.840 0.248 0.000 0.745 425 L CB -0.779 41.474 42.059 0.323 0.000 0.894 425 L HN 0.203 nan 8.230 nan 0.000 0.432 426 M N -1.626 118.207 119.600 0.389 0.000 2.086 426 M HA -0.217 4.272 4.480 0.015 0.000 0.261 426 M C 2.106 178.897 176.300 0.817 0.000 1.067 426 M CA 2.118 57.767 55.300 0.582 0.000 1.116 426 M CB -0.676 32.079 32.600 0.258 0.000 1.348 426 M HN 0.244 nan 8.290 nan 0.000 0.407 427 T N -1.337 113.669 114.554 0.753 0.000 2.674 427 T HA -0.236 4.123 4.350 0.015 0.000 0.265 427 T C 1.650 176.644 174.700 0.489 0.000 1.039 427 T CA 1.973 64.488 62.100 0.691 0.000 1.150 427 T CB -0.580 68.735 68.868 0.745 0.000 0.864 427 T HN 0.486 nan 8.240 nan 0.000 0.427 428 H N 0.242 119.477 119.070 0.275 0.000 2.293 428 H HA -0.010 4.556 4.556 0.015 0.000 0.300 428 H C 1.834 177.028 175.328 -0.224 0.000 1.082 428 H CA 1.660 57.724 56.048 0.026 0.000 1.308 428 H CB -0.462 29.143 29.762 -0.262 0.000 1.375 428 H HN 0.384 nan 8.280 nan 0.000 0.495 429 F N -1.207 118.771 119.950 0.047 0.000 2.206 429 F HA -0.027 4.509 4.527 0.015 0.000 0.298 429 F C 1.923 177.641 175.800 -0.136 0.000 1.090 429 F CA 0.541 58.371 58.000 -0.283 0.000 1.323 429 F CB -0.339 38.216 39.000 -0.741 0.000 1.028 429 F HN 0.140 nan 8.300 nan 0.000 0.492 430 F N -0.278 119.820 119.950 0.245 0.000 2.234 430 F HA -0.205 4.331 4.527 0.015 0.000 0.299 430 F C 2.744 178.593 175.800 0.083 0.000 1.087 430 F CA 1.455 59.593 58.000 0.230 0.000 1.340 430 F CB -0.867 38.365 39.000 0.386 0.000 1.031 430 F HN -0.061 nan 8.300 nan 0.000 0.500 431 S N 0.510 116.310 115.700 0.165 0.000 2.359 431 S HA -0.176 4.303 4.470 0.015 0.000 0.224 431 S C 2.161 176.732 174.600 -0.049 0.000 1.035 431 S CA 1.497 59.712 58.200 0.024 0.000 1.018 431 S CB -0.393 62.795 63.200 -0.020 0.000 0.876 431 S HN 0.231 nan 8.310 nan 0.000 0.448 432 I N 1.051 121.530 120.570 -0.152 0.000 2.133 432 I HA -0.105 4.074 4.170 0.015 0.000 0.238 432 I C 2.396 178.478 176.117 -0.057 0.000 1.074 432 I CA 1.037 62.240 61.300 -0.162 0.000 1.342 432 I CB -1.400 36.431 38.000 -0.281 0.000 1.053 432 I HN 0.329 nan 8.210 nan 0.000 0.404 433 L N 0.194 121.395 121.223 -0.037 0.000 2.012 433 L HA -0.213 4.136 4.340 0.015 0.000 0.210 433 L C 2.482 179.369 176.870 0.028 0.000 1.073 433 L CA 1.485 56.324 54.840 -0.002 0.000 0.748 433 L CB -1.326 40.705 42.059 -0.046 0.000 0.891 433 L HN 0.181 nan 8.230 nan 0.000 0.431 434 L N -0.385 120.872 121.223 0.057 0.000 2.042 434 L HA -0.174 4.175 4.340 0.015 0.000 0.210 434 L C 2.466 179.359 176.870 0.039 0.000 1.076 434 L CA 2.063 56.948 54.840 0.077 0.000 0.749 434 L CB -0.952 41.171 42.059 0.107 0.000 0.893 434 L HN 0.237 nan 8.230 nan 0.000 0.432 435 A N -1.676 121.154 122.820 0.016 0.000 2.015 435 A HA -0.181 4.148 4.320 0.015 0.000 0.219 435 A C 2.068 179.656 177.584 0.007 0.000 1.163 435 A CA 1.486 53.524 52.037 0.002 0.000 0.646 435 A CB -0.363 18.625 19.000 -0.020 0.000 0.806 435 A HN 0.656 nan 8.150 nan 0.000 0.448 436 Q N -1.316 118.492 119.800 0.013 0.000 2.282 436 Q HA 0.082 4.431 4.340 0.015 0.000 0.206 436 Q C -0.382 175.637 176.000 0.033 0.000 0.878 436 Q CA 0.031 55.847 55.803 0.022 0.000 0.944 436 Q CB 0.551 29.305 28.738 0.026 0.000 1.100 436 Q HN 0.493 nan 8.270 nan 0.000 0.509 437 E N -0.303 119.919 120.200 0.036 0.000 3.370 437 E HA -0.233 4.126 4.350 0.015 0.000 0.291 437 E C 0.198 176.829 176.600 0.051 0.000 0.916 437 E CA 0.736 57.162 56.400 0.044 0.000 0.981 437 E CB -1.091 28.632 29.700 0.038 0.000 1.498 437 E HN 0.476 nan 8.360 nan 0.000 0.452 438 Q N -0.089 119.742 119.800 0.052 0.000 2.373 438 Q HA 0.079 4.428 4.340 0.015 0.000 0.206 438 Q C 1.874 177.909 176.000 0.059 0.000 0.942 438 Q CA 0.029 55.869 55.803 0.062 0.000 0.953 438 Q CB 0.034 28.817 28.738 0.074 0.000 1.022 438 Q HN 0.237 nan 8.270 nan 0.000 0.502 439 L N 1.038 122.295 121.223 0.057 0.000 2.187 439 L HA -0.175 4.174 4.340 0.015 0.000 0.213 439 L C 1.668 178.581 176.870 0.071 0.000 1.100 439 L CA 1.821 56.696 54.840 0.059 0.000 0.765 439 L CB -0.124 41.998 42.059 0.104 0.000 0.904 439 L HN 0.237 nan 8.230 nan 0.000 0.437 440 E N -1.488 118.754 120.200 0.071 0.000 2.452 440 E HA -0.050 4.309 4.350 0.015 0.000 0.197 440 E C 0.577 177.215 176.600 0.064 0.000 1.022 440 E CA -0.232 56.209 56.400 0.069 0.000 0.890 440 E CB 0.322 30.060 29.700 0.063 0.000 0.918 440 E HN 0.058 nan 8.360 nan 0.000 0.496 441 K N 2.162 122.601 120.400 0.065 0.000 2.436 441 K HA 0.100 4.429 4.320 0.015 0.000 0.282 441 K C -0.629 176.010 176.600 0.064 0.000 1.044 441 K CA 0.005 56.333 56.287 0.068 0.000 1.028 441 K CB 0.511 33.058 32.500 0.078 0.000 0.919 441 K HN -0.033 nan 8.250 nan 0.000 0.474 442 A N 5.180 128.036 122.820 0.059 0.000 2.388 442 A HA 0.527 4.856 4.320 0.015 0.000 0.257 442 A C -0.669 176.940 177.584 0.041 0.000 1.095 442 A CA -0.472 51.594 52.037 0.048 0.000 0.791 442 A CB 0.111 19.142 19.000 0.051 0.000 1.029 442 A HN 0.725 nan 8.150 nan 0.000 0.489 443 L N 1.172 122.397 121.223 0.004 0.000 2.309 443 L HA 0.458 4.807 4.340 0.015 0.000 0.261 443 L C -0.934 175.900 176.870 -0.060 0.000 1.021 443 L CA -1.007 53.816 54.840 -0.029 0.000 0.823 443 L CB 2.201 44.206 42.059 -0.092 0.000 1.366 443 L HN 0.569 nan 8.230 nan 0.000 0.423 444 D N 0.646 121.013 120.400 -0.056 0.000 2.168 444 D HA 0.552 5.201 4.640 0.015 0.000 0.246 444 D C -0.722 175.499 176.300 -0.132 0.000 1.050 444 D CA -0.100 53.869 54.000 -0.052 0.000 0.857 444 D CB 1.800 42.623 40.800 0.038 0.000 1.169 444 D HN 0.602 nan 8.370 nan 0.000 0.453 445 C N 0.677 119.898 119.300 -0.132 0.000 3.285 445 C HA 0.817 5.286 4.460 0.015 0.000 0.320 445 C C -1.117 173.822 174.990 -0.085 0.000 1.411 445 C CA -0.938 57.986 59.018 -0.158 0.000 1.429 445 C CB 1.467 29.061 27.740 -0.244 0.000 1.812 445 C HN 0.660 nan 8.230 nan 0.000 0.454 446 Q N 0.865 120.623 119.800 -0.070 0.000 2.353 446 Q HA 0.823 5.172 4.340 0.015 0.000 0.268 446 Q C -1.819 174.161 176.000 -0.033 0.000 1.045 446 Q CA -0.520 55.273 55.803 -0.017 0.000 0.811 446 Q CB 1.883 30.620 28.738 -0.002 0.000 1.305 446 Q HN 0.642 nan 8.270 nan 0.000 0.447 447 I N 2.695 123.252 120.570 -0.022 0.000 2.418 447 I HA 0.243 4.422 4.170 0.015 0.000 0.287 447 I C -0.632 175.504 176.117 0.032 0.000 1.008 447 I CA -0.340 60.856 61.300 -0.173 0.000 1.104 447 I CB 0.739 38.366 38.000 -0.621 0.000 1.264 447 I HN 0.741 nan 8.210 nan 0.000 0.438 448 Y N 5.328 125.677 120.300 0.083 0.000 3.491 448 Y HA -0.311 4.248 4.550 0.015 0.000 0.215 448 Y C 1.669 177.567 175.900 -0.004 0.000 1.219 448 Y CA 0.284 58.430 58.100 0.076 0.000 1.485 448 Y CB -1.271 37.237 38.460 0.081 0.000 1.450 448 Y HN 0.996 nan 8.280 nan 0.000 0.603 449 G N -1.442 107.464 108.800 0.176 0.000 2.225 449 G HA2 -0.170 3.799 3.960 0.015 0.000 0.254 449 G HA3 -0.170 3.799 3.960 0.015 0.000 0.254 449 G C 0.121 175.067 174.900 0.078 0.000 0.988 449 G CA -0.040 45.121 45.100 0.103 0.000 0.625 449 G HN 1.367 nan 8.290 nan 0.000 0.527 450 A N -0.409 122.470 122.820 0.098 0.000 2.309 450 A HA 0.632 4.961 4.320 0.015 0.000 0.298 450 A C 0.671 178.144 177.584 -0.185 0.000 1.165 450 A CA 0.374 52.363 52.037 -0.080 0.000 0.821 450 A CB 0.898 19.861 19.000 -0.061 0.000 1.102 450 A HN 1.514 nan 8.150 nan 0.000 0.500 451 C N 3.460 122.575 119.300 -0.307 0.000 2.499 451 C HA 0.663 5.132 4.460 0.015 0.000 0.386 451 C C -0.742 173.880 174.990 -0.613 0.000 1.293 451 C CA -0.253 58.610 59.018 -0.257 0.000 1.884 451 C CB -1.692 26.021 27.740 -0.045 0.000 2.509 451 C HN 0.654 nan 8.230 nan 0.000 0.566 452 Y N 2.912 123.007 120.300 -0.342 0.000 2.524 452 Y HA 0.463 5.022 4.550 0.015 0.000 0.344 452 Y C 0.526 176.254 175.900 -0.286 0.000 1.012 452 Y CA -0.329 57.520 58.100 -0.418 0.000 1.068 452 Y CB 1.806 39.938 38.460 -0.546 0.000 1.249 452 Y HN 0.577 nan 8.280 nan 0.000 0.468 453 S N 3.694 119.332 115.700 -0.103 0.000 2.429 453 S HA 0.706 5.185 4.470 0.015 0.000 0.302 453 S C -0.985 173.625 174.600 0.016 0.000 1.115 453 S CA -0.468 57.714 58.200 -0.031 0.000 1.095 453 S CB -0.145 63.048 63.200 -0.012 0.000 0.987 453 S HN 0.414 nan 8.310 nan 0.000 0.474 454 I N 3.133 123.706 120.570 0.005 0.000 2.769 454 I HA 0.418 4.597 4.170 0.015 0.000 0.298 454 I C -0.185 175.946 176.117 0.022 0.000 1.128 454 I CA -0.686 60.632 61.300 0.029 0.000 1.031 454 I CB 2.291 40.297 38.000 0.010 0.000 1.235 454 I HN 0.561 nan 8.210 nan 0.000 0.423 455 E N 5.931 126.162 120.200 0.052 0.000 2.134 455 E HA 0.269 4.628 4.350 0.015 0.000 0.278 455 E C -1.595 175.051 176.600 0.077 0.000 0.959 455 E CA -1.701 54.735 56.400 0.060 0.000 0.783 455 E CB 2.003 31.745 29.700 0.070 0.000 1.095 455 E HN 0.300 nan 8.360 nan 0.000 0.399 456 P HA -0.182 nan 4.420 nan 0.000 0.219 456 P C 1.173 178.609 177.300 0.227 0.000 1.146 456 P CA 1.051 64.207 63.100 0.094 0.000 0.808 456 P CB 0.299 31.970 31.700 -0.049 0.000 0.779 457 L N -0.236 121.102 121.223 0.192 0.000 2.362 457 L HA -0.094 4.255 4.340 0.015 0.000 0.219 457 L C 1.697 178.674 176.870 0.180 0.000 1.134 457 L CA 1.163 56.143 54.840 0.232 0.000 0.807 457 L CB -0.696 41.463 42.059 0.166 0.000 0.927 457 L HN -0.053 nan 8.230 nan 0.000 0.447 458 D N -0.571 119.915 120.400 0.143 0.000 2.349 458 D HA -0.044 4.605 4.640 0.015 0.000 0.215 458 D C 2.123 178.490 176.300 0.112 0.000 1.016 458 D CA 0.144 54.203 54.000 0.098 0.000 0.870 458 D CB 0.397 41.241 40.800 0.074 0.000 0.917 458 D HN 0.115 nan 8.370 nan 0.000 0.524 459 L N 1.386 122.720 121.223 0.185 0.000 2.021 459 L HA -0.168 4.181 4.340 0.015 0.000 0.215 459 L C -0.555 176.416 176.870 0.168 0.000 1.074 459 L CA 2.130 57.091 54.840 0.203 0.000 0.760 459 L CB -2.018 40.237 42.059 0.326 0.000 0.889 459 L HN 0.056 nan 8.230 nan 0.000 0.433 460 P HA -0.192 nan 4.420 nan 0.000 0.216 460 P C 1.510 178.856 177.300 0.078 0.000 1.153 460 P CA 1.366 64.525 63.100 0.098 0.000 0.858 460 P CB 0.055 31.683 31.700 -0.122 0.000 0.789 461 Q N -0.980 118.814 119.800 -0.010 0.000 2.096 461 Q HA -0.018 4.331 4.340 0.015 0.000 0.197 461 Q C 2.209 178.186 176.000 -0.039 0.000 0.964 461 Q CA 1.045 56.822 55.803 -0.043 0.000 0.838 461 Q CB -1.045 27.652 28.738 -0.069 0.000 0.906 461 Q HN 0.237 nan 8.270 nan 0.000 0.444 462 I N 0.276 120.826 120.570 -0.034 0.000 2.151 462 I HA -0.305 3.874 4.170 0.015 0.000 0.243 462 I C 1.971 178.066 176.117 -0.036 0.000 1.080 462 I CA 1.352 62.594 61.300 -0.096 0.000 1.339 462 I CB -0.275 37.709 38.000 -0.028 0.000 1.039 462 I HN 0.189 nan 8.210 nan 0.000 0.409 463 I N 0.254 120.862 120.570 0.063 0.000 2.252 463 I HA -0.279 3.900 4.170 0.015 0.000 0.245 463 I C 2.631 178.747 176.117 -0.002 0.000 1.102 463 I CA 1.350 62.695 61.300 0.075 0.000 1.385 463 I CB -0.395 37.624 38.000 0.033 0.000 1.064 463 I HN 0.298 nan 8.210 nan 0.000 0.414 464 E N 1.103 121.329 120.200 0.043 0.000 2.051 464 E HA -0.243 4.116 4.350 0.015 0.000 0.192 464 E C 2.433 179.014 176.600 -0.032 0.000 0.991 464 E CA 1.028 57.445 56.400 0.029 0.000 0.799 464 E CB 0.087 29.848 29.700 0.102 0.000 0.748 464 E HN 0.242 nan 8.360 nan 0.000 0.449 465 R N 0.342 120.803 120.500 -0.064 0.000 2.083 465 R HA -0.117 4.232 4.340 0.015 0.000 0.237 465 R C 2.526 178.743 176.300 -0.137 0.000 1.137 465 R CA 1.121 57.156 56.100 -0.109 0.000 0.951 465 R CB -0.669 29.532 30.300 -0.166 0.000 0.851 465 R HN 0.359 nan 8.270 nan 0.000 0.434 466 L N -0.876 120.250 121.223 -0.162 0.000 2.109 466 L HA -0.118 4.231 4.340 0.015 0.000 0.207 466 L C 1.937 178.580 176.870 -0.378 0.000 1.086 466 L CA 1.183 55.855 54.840 -0.280 0.000 0.760 466 L CB -0.424 41.447 42.059 -0.314 0.000 0.910 466 L HN 0.302 nan 8.230 nan 0.000 0.437 467 H N -0.860 118.116 119.070 -0.157 0.000 2.874 467 H HA 0.272 4.837 4.556 0.015 0.000 0.264 467 H C 0.891 176.126 175.328 -0.156 0.000 1.007 467 H CA 0.702 56.650 56.048 -0.168 0.000 1.207 467 H CB 1.071 30.704 29.762 -0.216 0.000 1.487 467 H HN 0.312 nan 8.280 nan 0.000 0.505 468 G N 1.151 109.929 108.800 -0.037 0.000 2.733 468 G HA2 -0.240 3.729 3.960 0.015 0.000 0.686 468 G HA3 -0.240 3.729 3.960 0.015 0.000 0.686 468 G C 0.400 175.262 174.900 -0.063 0.000 1.373 468 G CA -0.315 44.766 45.100 -0.032 0.000 0.838 468 G HN 0.108 nan 8.290 nan 0.000 0.588 469 L N 1.652 122.893 121.223 0.030 0.000 2.189 469 L HA -0.085 4.264 4.340 0.015 0.000 0.214 469 L C 3.225 180.128 176.870 0.055 0.000 1.097 469 L CA 2.977 57.898 54.840 0.134 0.000 0.764 469 L CB -0.805 41.381 42.059 0.210 0.000 0.900 469 L HN 1.140 nan 8.230 nan 0.000 0.436 470 S N -0.949 114.737 115.700 -0.023 0.000 2.419 470 S HA -0.212 4.267 4.470 0.015 0.000 0.235 470 S C 2.156 176.670 174.600 -0.144 0.000 1.019 470 S CA 0.824 58.991 58.200 -0.054 0.000 0.982 470 S CB -0.727 62.428 63.200 -0.073 0.000 0.789 470 S HN 0.370 nan 8.310 nan 0.000 0.490 471 A N 0.842 123.485 122.820 -0.295 0.000 2.076 471 A HA 0.123 4.452 4.320 0.015 0.000 0.220 471 A C 1.614 178.981 177.584 -0.362 0.000 1.160 471 A CA 1.022 52.792 52.037 -0.443 0.000 0.653 471 A CB -0.934 17.670 19.000 -0.660 0.000 0.801 471 A HN 0.672 nan 8.150 nan 0.000 0.455 472 F N -0.599 119.357 119.950 0.010 0.000 2.727 472 F HA 0.093 4.629 4.527 0.015 0.000 0.302 472 F C 2.013 177.857 175.800 0.073 0.000 1.097 472 F CA 0.728 58.764 58.000 0.060 0.000 1.330 472 F CB 0.426 39.493 39.000 0.111 0.000 1.084 472 F HN 0.292 nan 8.300 nan 0.000 0.578 473 T N -3.209 111.451 114.554 0.177 0.000 3.016 473 T HA 0.295 4.654 4.350 0.015 0.000 0.271 473 T C 0.428 175.195 174.700 0.111 0.000 0.968 473 T CA -0.121 62.075 62.100 0.161 0.000 0.891 473 T CB -0.338 68.612 68.868 0.137 0.000 1.149 473 T HN -0.048 nan 8.240 nan 0.000 0.524 474 L N 2.991 124.177 121.223 -0.062 0.000 2.514 474 L HA 0.242 4.591 4.340 0.015 0.000 0.280 474 L C 1.464 178.202 176.870 -0.220 0.000 1.223 474 L CA 0.495 55.142 54.840 -0.323 0.000 0.864 474 L CB 0.333 42.054 42.059 -0.563 0.000 1.118 474 L HN 0.637 nan 8.230 nan 0.000 0.494 475 H N -2.389 116.497 119.070 -0.308 0.000 3.881 475 H HA 0.179 4.744 4.556 0.015 0.000 0.256 475 H C 0.183 175.488 175.328 -0.039 0.000 1.069 475 H CA -0.257 55.731 56.048 -0.100 0.000 1.145 475 H CB 0.308 30.082 29.762 0.019 0.000 1.445 475 H HN 0.346 nan 8.280 nan 0.000 0.700 476 S N 1.797 117.437 115.700 -0.099 0.000 2.468 476 S HA 0.278 4.757 4.470 0.015 0.000 0.190 476 S C -1.078 173.549 174.600 0.045 0.000 1.445 476 S CA -0.664 57.592 58.200 0.093 0.000 1.084 476 S CB -0.584 62.670 63.200 0.089 0.000 1.175 476 S HN 0.242 nan 8.310 nan 0.000 0.484 477 Y N 2.248 122.593 120.300 0.075 0.000 2.426 477 Y HA 0.155 4.714 4.550 0.015 0.000 0.344 477 Y C 1.490 177.444 175.900 0.090 0.000 1.256 477 Y CA -0.080 58.066 58.100 0.076 0.000 1.451 477 Y CB 0.427 38.922 38.460 0.058 0.000 1.342 477 Y HN 0.512 nan 8.280 nan 0.000 0.600 478 S N 1.950 117.801 115.700 0.252 0.000 2.573 478 S HA 0.085 4.564 4.470 0.015 0.000 0.277 478 S C -1.978 172.706 174.600 0.141 0.000 1.346 478 S CA -1.053 57.240 58.200 0.156 0.000 1.034 478 S CB 1.095 64.364 63.200 0.114 0.000 0.879 478 S HN 0.469 nan 8.310 nan 0.000 0.528 479 P HA 0.085 nan 4.420 nan 0.000 0.219 479 P C 1.656 178.994 177.300 0.063 0.000 1.150 479 P CA 1.349 64.496 63.100 0.078 0.000 0.814 479 P CB -0.397 31.340 31.700 0.062 0.000 0.787 480 G N 0.105 108.940 108.800 0.058 0.000 2.402 480 G HA2 -0.257 3.712 3.960 0.015 0.000 0.216 480 G HA3 -0.257 3.712 3.960 0.015 0.000 0.216 480 G C 1.677 176.604 174.900 0.044 0.000 1.162 480 G CA 0.724 45.848 45.100 0.041 0.000 0.777 480 G HN 0.243 nan 8.290 nan 0.000 0.539 481 E N 0.761 121.005 120.200 0.074 0.000 2.047 481 E HA -0.053 4.306 4.350 0.015 0.000 0.191 481 E C 2.432 179.069 176.600 0.061 0.000 0.987 481 E CA 0.791 57.244 56.400 0.088 0.000 0.799 481 E CB -0.425 29.380 29.700 0.176 0.000 0.752 481 E HN 0.482 nan 8.360 nan 0.000 0.449 482 I N 0.674 121.287 120.570 0.071 0.000 2.163 482 I HA -0.341 3.838 4.170 0.015 0.000 0.243 482 I C 2.036 178.167 176.117 0.023 0.000 1.085 482 I CA 1.759 63.084 61.300 0.041 0.000 1.347 482 I CB -0.489 37.552 38.000 0.068 0.000 1.044 482 I HN 0.224 nan 8.210 nan 0.000 0.408 483 N N 0.259 118.976 118.700 0.028 0.000 2.104 483 N HA -0.239 4.510 4.740 0.015 0.000 0.190 483 N C 1.978 177.487 175.510 -0.002 0.000 1.024 483 N CA 0.983 54.042 53.050 0.016 0.000 0.853 483 N CB -0.202 38.296 38.487 0.019 0.000 1.008 483 N HN 0.267 nan 8.380 nan 0.000 0.424 484 R N 1.206 121.700 120.500 -0.009 0.000 2.080 484 R HA -0.122 4.227 4.340 0.015 0.000 0.236 484 R C 1.985 178.247 176.300 -0.064 0.000 1.137 484 R CA 1.217 57.294 56.100 -0.038 0.000 0.943 484 R CB -0.403 29.870 30.300 -0.046 0.000 0.846 484 R HN 0.016 nan 8.270 nan 0.000 0.431 485 V N 1.071 120.949 119.914 -0.059 0.000 2.233 485 V HA -0.292 3.837 4.120 0.015 0.000 0.247 485 V C 2.505 178.569 176.094 -0.051 0.000 1.050 485 V CA 2.116 64.369 62.300 -0.079 0.000 1.010 485 V CB -0.943 30.858 31.823 -0.038 0.000 0.637 485 V HN 0.623 nan 8.190 nan 0.000 0.444 486 A N -0.370 122.439 122.820 -0.018 0.000 1.892 486 A HA -0.299 4.030 4.320 0.015 0.000 0.218 486 A C 2.594 180.177 177.584 -0.001 0.000 1.188 486 A CA 2.712 54.750 52.037 0.002 0.000 0.631 486 A CB -1.032 17.977 19.000 0.015 0.000 0.822 486 A HN 0.574 nan 8.150 nan 0.000 0.447 487 S N -1.234 114.461 115.700 -0.008 0.000 2.382 487 S HA -0.216 4.263 4.470 0.015 0.000 0.228 487 S C 2.078 176.667 174.600 -0.018 0.000 1.027 487 S CA 1.708 59.904 58.200 -0.007 0.000 0.991 487 S CB -1.098 62.097 63.200 -0.009 0.000 0.823 487 S HN 0.822 nan 8.310 nan 0.000 0.469 488 C N 1.418 120.691 119.300 -0.045 0.000 2.446 488 C HA 0.097 4.566 4.460 0.015 0.000 0.277 488 C C 2.527 177.492 174.990 -0.043 0.000 1.275 488 C CA 0.831 59.811 59.018 -0.063 0.000 1.727 488 C CB -1.727 25.935 27.740 -0.129 0.000 2.010 488 C HN 0.703 nan 8.230 nan 0.000 0.486 489 L N 0.322 121.526 121.223 -0.032 0.000 2.083 489 L HA -0.084 4.265 4.340 0.015 0.000 0.209 489 L C 3.079 179.942 176.870 -0.012 0.000 1.083 489 L CA 1.269 56.104 54.840 -0.009 0.000 0.752 489 L CB -0.996 41.085 42.059 0.038 0.000 0.899 489 L HN 0.306 nan 8.230 nan 0.000 0.433 490 R N 0.762 121.265 120.500 0.006 0.000 2.073 490 R HA -0.160 4.189 4.340 0.015 0.000 0.234 490 R C 2.259 178.592 176.300 0.053 0.000 1.134 490 R CA 1.251 57.365 56.100 0.023 0.000 0.952 490 R CB -0.453 29.867 30.300 0.034 0.000 0.850 490 R HN 0.355 nan 8.270 nan 0.000 0.433 491 K N 0.925 121.356 120.400 0.053 0.000 2.063 491 K HA -0.108 4.221 4.320 0.015 0.000 0.208 491 K C 1.976 178.678 176.600 0.171 0.000 1.048 491 K CA 1.260 57.608 56.287 0.102 0.000 0.928 491 K CB -0.084 32.448 32.500 0.054 0.000 0.713 491 K HN 0.156 nan 8.250 nan 0.000 0.442 492 L N -0.228 121.018 121.223 0.038 0.000 2.554 492 L HA 0.088 4.437 4.340 0.015 0.000 0.226 492 L C 1.050 177.703 176.870 -0.360 0.000 1.137 492 L CA 0.544 55.377 54.840 -0.012 0.000 0.863 492 L CB 0.015 42.064 42.059 -0.016 0.000 0.985 492 L HN 0.587 nan 8.230 nan 0.000 0.451 493 G N 0.566 108.993 108.800 -0.622 0.000 2.160 493 G HA2 -0.233 3.736 3.960 0.015 0.000 0.244 493 G HA3 -0.233 3.736 3.960 0.015 0.000 0.244 493 G C 0.062 174.796 174.900 -0.276 0.000 1.022 493 G CA 0.020 44.601 45.100 -0.865 0.000 0.741 493 G HN 0.103 nan 8.290 nan 0.000 0.508 494 V N 2.087 121.935 119.914 -0.109 0.000 2.546 494 V HA 0.443 4.572 4.120 0.015 0.000 0.284 494 V C -1.143 175.026 176.094 0.124 0.000 1.050 494 V CA -1.437 60.899 62.300 0.060 0.000 0.981 494 V CB 1.500 33.381 31.823 0.097 0.000 0.990 494 V HN 0.214 nan 8.190 nan 0.000 0.474 495 P HA 0.147 nan 4.420 nan 0.000 0.267 495 P C -2.577 174.825 177.300 0.171 0.000 1.200 495 P CA -1.190 61.935 63.100 0.041 0.000 0.772 495 P CB -0.301 31.271 31.700 -0.214 0.000 0.855 496 P HA 0.041 nan 4.420 nan 0.000 0.268 496 P C 1.233 178.651 177.300 0.197 0.000 1.208 496 P CA 0.044 63.214 63.100 0.117 0.000 0.777 496 P CB 0.699 32.425 31.700 0.045 0.000 0.875 497 L N 0.986 122.342 121.223 0.221 0.000 2.129 497 L HA -0.227 4.122 4.340 0.015 0.000 0.212 497 L C 2.707 179.661 176.870 0.140 0.000 1.087 497 L CA 1.557 56.553 54.840 0.260 0.000 0.757 497 L CB -0.886 41.249 42.059 0.127 0.000 0.896 497 L HN 0.488 nan 8.230 nan 0.000 0.434 498 R N -0.007 120.497 120.500 0.008 0.000 2.148 498 R HA -0.107 4.242 4.340 0.015 0.000 0.227 498 R C 1.681 177.699 176.300 -0.470 0.000 1.103 498 R CA 1.816 57.813 56.100 -0.172 0.000 0.983 498 R CB -1.541 28.692 30.300 -0.111 0.000 0.874 498 R HN 0.229 nan 8.270 nan 0.000 0.451 499 T N 0.645 115.020 114.554 -0.298 0.000 2.737 499 T HA -0.082 4.277 4.350 0.015 0.000 0.265 499 T C 1.458 175.944 174.700 -0.355 0.000 1.038 499 T CA 1.646 63.523 62.100 -0.371 0.000 1.144 499 T CB -0.319 68.297 68.868 -0.419 0.000 0.866 499 T HN 0.423 nan 8.240 nan 0.000 0.434 500 W N 1.679 122.975 121.300 -0.006 0.000 2.342 500 W HA -0.028 4.641 4.660 0.015 0.000 0.297 500 W C 2.734 179.376 176.519 0.205 0.000 1.213 500 W CA 0.685 58.094 57.345 0.108 0.000 1.251 500 W CB -0.231 29.298 29.460 0.115 0.000 1.136 500 W HN 0.118 nan 8.180 nan 0.000 0.526 501 R N -0.363 120.324 120.500 0.311 0.000 2.081 501 R HA -0.181 4.168 4.340 0.015 0.000 0.235 501 R C 2.084 178.482 176.300 0.163 0.000 1.131 501 R CA 1.827 58.129 56.100 0.337 0.000 0.960 501 R CB -0.546 29.902 30.300 0.247 0.000 0.856 501 R HN 0.221 nan 8.270 nan 0.000 0.436 502 H N 0.289 119.414 119.070 0.090 0.000 2.321 502 H HA -0.060 4.505 4.556 0.015 0.000 0.300 502 H C 2.172 177.489 175.328 -0.020 0.000 1.087 502 H CA 1.589 57.639 56.048 0.005 0.000 1.319 502 H CB -0.355 29.390 29.762 -0.029 0.000 1.379 502 H HN 0.229 nan 8.280 nan 0.000 0.501 503 R N 0.424 120.974 120.500 0.085 0.000 2.096 503 R HA -0.033 4.316 4.340 0.015 0.000 0.235 503 R C 2.498 178.810 176.300 0.020 0.000 1.127 503 R CA 1.043 57.161 56.100 0.029 0.000 0.968 503 R CB -0.218 30.081 30.300 -0.003 0.000 0.861 503 R HN 0.278 nan 8.270 nan 0.000 0.440 504 A N 1.115 123.987 122.820 0.086 0.000 1.930 504 A HA -0.143 4.186 4.320 0.015 0.000 0.217 504 A C 2.013 179.438 177.584 -0.264 0.000 1.175 504 A CA 1.045 53.031 52.037 -0.085 0.000 0.627 504 A CB -0.299 18.758 19.000 0.095 0.000 0.815 504 A HN 0.202 nan 8.150 nan 0.000 0.443 505 R N -0.640 119.771 120.500 -0.148 0.000 2.096 505 R HA -0.111 4.238 4.340 0.015 0.000 0.235 505 R C 2.604 178.810 176.300 -0.156 0.000 1.127 505 R CA 1.513 57.518 56.100 -0.159 0.000 0.968 505 R CB -0.389 29.865 30.300 -0.077 0.000 0.861 505 R HN 0.573 nan 8.270 nan 0.000 0.440 506 S N 0.250 115.878 115.700 -0.120 0.000 2.383 506 S HA -0.072 4.407 4.470 0.015 0.000 0.227 506 S C 2.008 176.521 174.600 -0.146 0.000 1.026 506 S CA 1.064 59.199 58.200 -0.109 0.000 0.981 506 S CB 0.004 63.160 63.200 -0.073 0.000 0.818 506 S HN 0.111 nan 8.310 nan 0.000 0.472 507 V N 2.292 122.078 119.914 -0.215 0.000 2.427 507 V HA -0.063 4.066 4.120 0.015 0.000 0.248 507 V C 2.657 178.546 176.094 -0.341 0.000 1.051 507 V CA 1.974 64.115 62.300 -0.265 0.000 1.048 507 V CB -0.910 30.673 31.823 -0.400 0.000 0.666 507 V HN 0.484 nan 8.190 nan 0.000 0.456 508 R N 0.753 120.979 120.500 -0.455 0.000 2.080 508 R HA -0.202 4.147 4.340 0.015 0.000 0.236 508 R C 2.387 178.590 176.300 -0.161 0.000 1.137 508 R CA 1.890 57.791 56.100 -0.331 0.000 0.943 508 R CB -0.644 29.489 30.300 -0.278 0.000 0.846 508 R HN 0.435 nan 8.270 nan 0.000 0.431 509 A N 1.585 124.321 122.820 -0.140 0.000 1.881 509 A HA -0.289 4.040 4.320 0.015 0.000 0.219 509 A C 2.062 179.609 177.584 -0.062 0.000 1.215 509 A CA 2.369 54.353 52.037 -0.088 0.000 0.648 509 A CB -0.664 18.289 19.000 -0.079 0.000 0.832 509 A HN 0.499 nan 8.150 nan 0.000 0.455 510 K N -0.516 119.847 120.400 -0.061 0.000 2.152 510 K HA -0.054 4.275 4.320 0.015 0.000 0.206 510 K C 1.872 178.469 176.600 -0.004 0.000 1.048 510 K CA 1.376 57.646 56.287 -0.029 0.000 0.933 510 K CB -0.408 32.078 32.500 -0.023 0.000 0.721 510 K HN 0.493 nan 8.250 nan 0.000 0.447 511 L N 0.856 122.074 121.223 -0.008 0.000 2.056 511 L HA -0.172 4.177 4.340 0.015 0.000 0.207 511 L C 2.294 179.180 176.870 0.027 0.000 1.078 511 L CA 1.020 55.882 54.840 0.036 0.000 0.749 511 L CB -0.363 41.724 42.059 0.046 0.000 0.901 511 L HN 0.164 nan 8.230 nan 0.000 0.433 512 L N -1.362 119.860 121.223 -0.002 0.000 2.017 512 L HA -0.197 4.152 4.340 0.015 0.000 0.208 512 L C 2.724 179.595 176.870 0.002 0.000 1.073 512 L CA 0.959 55.797 54.840 -0.003 0.000 0.745 512 L CB -0.659 41.387 42.059 -0.023 0.000 0.894 512 L HN 0.180 nan 8.230 nan 0.000 0.432 513 S N -0.128 115.570 115.700 -0.004 0.000 2.414 513 S HA -0.352 4.127 4.470 0.015 0.000 0.238 513 S C 1.825 176.432 174.600 0.012 0.000 1.055 513 S CA 1.810 60.010 58.200 0.000 0.000 1.174 513 S CB -0.503 62.695 63.200 -0.002 0.000 1.087 513 S HN 0.465 nan 8.310 nan 0.000 0.428 514 Q N 0.727 120.540 119.800 0.022 0.000 2.449 514 Q HA 0.061 4.410 4.340 0.015 0.000 0.214 514 Q C 1.219 177.240 176.000 0.034 0.000 0.986 514 Q CA 0.355 56.178 55.803 0.032 0.000 0.893 514 Q CB -0.648 28.119 28.738 0.048 0.000 0.940 514 Q HN 0.636 nan 8.270 nan 0.000 0.477 515 G N -0.061 108.757 108.800 0.030 0.000 2.960 515 G HA2 -0.115 3.854 3.960 0.015 0.000 0.267 515 G HA3 -0.115 3.854 3.960 0.015 0.000 0.267 515 G C 0.422 175.346 174.900 0.040 0.000 1.492 515 G CA -0.057 45.061 45.100 0.030 0.000 0.953 515 G HN 0.792 nan 8.290 nan 0.000 0.555 516 G N -0.374 108.448 108.800 0.038 0.000 2.598 516 G HA2 -0.120 3.849 3.960 0.015 0.000 0.244 516 G HA3 -0.120 3.849 3.960 0.015 0.000 0.244 516 G C 1.236 176.169 174.900 0.054 0.000 1.302 516 G CA 0.991 46.116 45.100 0.042 0.000 0.903 516 G HN 1.454 nan 8.290 nan 0.000 0.575 517 R N -0.294 120.241 120.500 0.059 0.000 2.191 517 R HA -0.301 4.048 4.340 0.015 0.000 0.248 517 R C 3.200 179.559 176.300 0.100 0.000 1.127 517 R CA 3.192 59.337 56.100 0.074 0.000 0.943 517 R CB -1.466 28.886 30.300 0.086 0.000 0.891 517 R HN 1.281 nan 8.270 nan 0.000 0.439 518 A N 1.054 123.944 122.820 0.115 0.000 1.903 518 A HA -0.208 4.121 4.320 0.015 0.000 0.219 518 A C 2.481 180.128 177.584 0.106 0.000 1.191 518 A CA 2.546 54.669 52.037 0.143 0.000 0.638 518 A CB -0.788 18.289 19.000 0.128 0.000 0.823 518 A HN 0.500 nan 8.150 nan 0.000 0.451 519 A N -1.422 121.443 122.820 0.075 0.000 1.902 519 A HA -0.091 4.238 4.320 0.015 0.000 0.217 519 A C 2.311 179.933 177.584 0.064 0.000 1.181 519 A CA 2.361 54.431 52.037 0.054 0.000 0.623 519 A CB -1.354 17.669 19.000 0.039 0.000 0.818 519 A HN 0.461 nan 8.150 nan 0.000 0.443 520 T N -0.566 114.035 114.554 0.079 0.000 2.684 520 T HA -0.229 4.130 4.350 0.015 0.000 0.267 520 T C 1.915 176.675 174.700 0.099 0.000 1.036 520 T CA 1.699 63.866 62.100 0.111 0.000 1.148 520 T CB -0.769 68.125 68.868 0.044 0.000 0.863 520 T HN 0.589 nan 8.240 nan 0.000 0.436 521 C N 1.270 120.603 119.300 0.055 0.000 2.413 521 C HA -0.020 4.449 4.460 0.015 0.000 0.276 521 C C 3.075 178.059 174.990 -0.011 0.000 1.248 521 C CA 0.542 59.542 59.018 -0.029 0.000 1.742 521 C CB -1.609 26.115 27.740 -0.027 0.000 2.017 521 C HN 0.753 nan 8.230 nan 0.000 0.481 522 G N 0.492 109.330 108.800 0.064 0.000 2.459 522 G HA2 -0.209 3.760 3.960 0.015 0.000 0.217 522 G HA3 -0.209 3.760 3.960 0.015 0.000 0.217 522 G C 1.757 176.684 174.900 0.044 0.000 1.183 522 G CA 0.635 45.796 45.100 0.102 0.000 0.776 522 G HN 0.625 nan 8.290 nan 0.000 0.552 523 R N -0.975 119.513 120.500 -0.019 0.000 2.090 523 R HA 0.009 4.358 4.340 0.015 0.000 0.228 523 R C 2.333 178.455 176.300 -0.297 0.000 1.110 523 R CA 1.187 57.197 56.100 -0.150 0.000 0.973 523 R CB -0.476 29.702 30.300 -0.204 0.000 0.869 523 R HN 0.467 nan 8.270 nan 0.000 0.440 524 Y N 1.032 121.149 120.300 -0.305 0.000 2.230 524 Y HA 0.047 4.606 4.550 0.015 0.000 0.294 524 Y C 2.338 177.913 175.900 -0.541 0.000 1.120 524 Y CA 0.735 58.466 58.100 -0.616 0.000 1.129 524 Y CB -0.280 37.565 38.460 -1.024 0.000 1.040 524 Y HN -0.129 nan 8.280 nan 0.000 0.519 525 L N -1.598 119.464 121.223 -0.268 0.000 2.141 525 L HA -0.156 4.193 4.340 0.015 0.000 0.209 525 L C 0.820 177.407 176.870 -0.471 0.000 1.094 525 L CA 1.464 56.082 54.840 -0.370 0.000 0.763 525 L CB -0.457 41.142 42.059 -0.767 0.000 0.908 525 L HN 0.202 nan 8.230 nan 0.000 0.437 526 F N -1.422 118.484 119.950 -0.073 0.000 2.708 526 F HA 0.170 4.706 4.527 0.015 0.000 0.300 526 F C 1.622 177.113 175.800 -0.514 0.000 1.118 526 F CA -0.355 57.441 58.000 -0.339 0.000 1.307 526 F CB -0.376 38.424 39.000 -0.334 0.000 0.986 526 F HN -0.061 nan 8.300 nan 0.000 0.522 527 N N 1.144 119.754 118.700 -0.150 0.000 2.289 527 N HA -0.193 4.556 4.740 0.015 0.000 0.184 527 N C 1.949 177.402 175.510 -0.096 0.000 1.016 527 N CA 1.590 54.563 53.050 -0.127 0.000 0.872 527 N CB -0.181 38.252 38.487 -0.091 0.000 0.973 527 N HN 0.512 nan 8.380 nan 0.000 0.433 528 W N -0.442 120.909 121.300 0.084 0.000 2.468 528 W HA 0.135 4.805 4.660 0.015 0.000 0.262 528 W C 1.312 177.897 176.519 0.110 0.000 1.241 528 W CA 0.706 58.112 57.345 0.102 0.000 1.232 528 W CB -0.934 28.599 29.460 0.122 0.000 1.124 528 W HN 0.044 nan 8.180 nan 0.000 0.597 529 A N 1.583 123.940 122.820 -0.773 0.000 2.030 529 A HA 0.155 4.484 4.320 0.015 0.000 0.215 529 A C 1.306 178.743 177.584 -0.246 0.000 1.164 529 A CA 1.088 52.718 52.037 -0.677 0.000 0.697 529 A CB -0.922 17.448 19.000 -1.050 0.000 0.827 529 A HN 0.090 nan 8.150 nan 0.000 0.457 530 V N -2.542 117.253 119.914 -0.199 0.000 3.036 530 V HA 0.324 4.453 4.120 0.015 0.000 0.308 530 V C 1.238 177.300 176.094 -0.053 0.000 1.070 530 V CA -0.783 61.451 62.300 -0.110 0.000 1.056 530 V CB 0.679 32.434 31.823 -0.113 0.000 1.084 530 V HN 0.487 nan 8.190 nan 0.000 0.471 531 R N 1.354 121.829 120.500 -0.041 0.000 2.056 531 R HA 0.018 4.367 4.340 0.015 0.000 0.227 531 R C 0.824 177.105 176.300 -0.031 0.000 1.149 531 R CA 1.321 57.407 56.100 -0.025 0.000 0.937 531 R CB -1.140 29.146 30.300 -0.024 0.000 0.835 531 R HN 0.723 nan 8.270 nan 0.000 0.430 532 T N 3.763 118.294 114.554 -0.039 0.000 2.863 532 T HA 0.125 4.484 4.350 0.015 0.000 0.299 532 T C 0.086 174.756 174.700 -0.050 0.000 0.973 532 T CA -0.264 61.811 62.100 -0.041 0.000 0.994 532 T CB 0.582 69.426 68.868 -0.040 0.000 0.961 532 T HN -0.015 nan 8.240 nan 0.000 0.552 533 K N 2.606 122.979 120.400 -0.045 0.000 2.489 533 K HA 0.071 4.400 4.320 0.015 0.000 0.278 533 K C 0.034 176.597 176.600 -0.062 0.000 1.000 533 K CA -0.476 55.781 56.287 -0.050 0.000 1.012 533 K CB 0.427 32.906 32.500 -0.034 0.000 0.903 533 K HN 0.401 nan 8.250 nan 0.000 0.485 534 L N 3.129 124.299 121.223 -0.088 0.000 2.282 534 L HA 0.241 4.590 4.340 0.015 0.000 0.288 534 L C -0.048 176.750 176.870 -0.121 0.000 1.033 534 L CA -0.212 54.565 54.840 -0.106 0.000 0.807 534 L CB 0.903 42.880 42.059 -0.137 0.000 1.209 534 L HN 0.271 nan 8.230 nan 0.000 0.423 535 K N 5.920 126.268 120.400 -0.088 0.000 2.466 535 K HA 0.144 4.473 4.320 0.015 0.000 0.278 535 K C -0.873 175.659 176.600 -0.115 0.000 1.048 535 K CA 0.459 56.702 56.287 -0.072 0.000 1.088 535 K CB 0.003 32.479 32.500 -0.040 0.000 0.884 535 K HN 0.664 nan 8.250 nan 0.000 0.478 536 L N 3.448 124.606 121.223 -0.109 0.000 2.296 536 L HA 0.306 4.655 4.340 0.015 0.000 0.286 536 L C 0.714 177.619 176.870 0.059 0.000 1.023 536 L CA -0.671 54.081 54.840 -0.146 0.000 0.812 536 L CB 1.624 43.525 42.059 -0.263 0.000 1.223 536 L HN 0.650 nan 8.230 nan 0.000 0.421 537 T N 0.107 114.739 114.554 0.131 0.000 2.940 537 T HA 0.583 4.942 4.350 0.015 0.000 0.288 537 T C -2.668 172.157 174.700 0.209 0.000 1.045 537 T CA -2.457 59.729 62.100 0.143 0.000 1.018 537 T CB 1.516 70.438 68.868 0.090 0.000 1.151 537 T HN 0.179 nan 8.240 nan 0.000 0.529 538 P HA 0.126 nan 4.420 nan 0.000 0.261 538 P C -0.519 176.810 177.300 0.049 0.000 1.173 538 P CA 0.199 63.352 63.100 0.088 0.000 0.760 538 P CB 0.102 31.834 31.700 0.053 0.000 0.783 539 I N 6.046 126.598 120.570 -0.031 0.000 2.428 539 I HA 0.113 4.292 4.170 0.015 0.000 0.289 539 I C -1.220 174.861 176.117 -0.061 0.000 1.019 539 I CA -2.123 59.110 61.300 -0.111 0.000 1.351 539 I CB 1.070 38.895 38.000 -0.291 0.000 1.412 539 I HN 0.335 nan 8.210 nan 0.000 0.513 540 P HA -0.241 nan 4.420 nan 0.000 0.207 540 P C 1.421 178.699 177.300 -0.038 0.000 0.938 540 P CA 1.369 64.452 63.100 -0.028 0.000 0.948 540 P CB 0.050 31.738 31.700 -0.020 0.000 0.643 541 A N -0.419 122.377 122.820 -0.039 0.000 1.985 541 A HA -0.306 4.023 4.320 0.015 0.000 0.223 541 A C 2.041 179.591 177.584 -0.055 0.000 1.189 541 A CA 2.870 54.883 52.037 -0.041 0.000 0.658 541 A CB -1.879 17.100 19.000 -0.036 0.000 0.820 541 A HN 0.351 nan 8.150 nan 0.000 0.464 542 A N -0.615 122.164 122.820 -0.067 0.000 2.766 542 A HA -0.204 4.125 4.320 0.015 0.000 0.199 542 A C 2.227 179.769 177.584 -0.071 0.000 1.073 542 A CA 2.432 54.424 52.037 -0.075 0.000 1.016 542 A CB -1.472 17.483 19.000 -0.076 0.000 0.765 542 A HN 0.758 nan 8.150 nan 0.000 0.562 543 S N -0.489 115.177 115.700 -0.056 0.000 2.528 543 S HA 0.064 4.543 4.470 0.015 0.000 0.244 543 S C 1.862 176.434 174.600 -0.046 0.000 0.982 543 S CA 1.603 59.773 58.200 -0.050 0.000 0.953 543 S CB -0.811 62.370 63.200 -0.031 0.000 0.754 543 S HN 0.912 nan 8.310 nan 0.000 0.529 544 Q N 1.068 120.842 119.800 -0.044 0.000 2.461 544 Q HA 0.672 5.021 4.340 0.015 0.000 0.519 544 Q C 1.172 177.145 176.000 -0.045 0.000 1.052 544 Q CA 0.593 56.375 55.803 -0.036 0.000 0.623 544 Q CB -1.257 27.464 28.738 -0.028 0.000 4.186 544 Q HN 0.635 nan 8.270 nan 0.000 0.313 545 L N 0.373 121.571 121.223 -0.040 0.000 2.559 545 L HA 0.524 4.873 4.340 0.015 0.000 0.282 545 L C 0.457 177.287 176.870 -0.067 0.000 1.232 545 L CA 1.317 56.131 54.840 -0.044 0.000 0.885 545 L CB -1.604 40.436 42.059 -0.033 0.000 1.131 545 L HN 1.337 nan 8.230 nan 0.000 0.498 546 D N 1.641 121.993 120.400 -0.080 0.000 3.103 546 D HA 0.684 5.333 4.640 0.015 0.000 0.337 546 D C -0.170 176.031 176.300 -0.165 0.000 1.356 546 D CA 0.016 53.937 54.000 -0.133 0.000 0.951 546 D CB 0.266 40.978 40.800 -0.147 0.000 1.438 546 D HN 0.808 nan 8.370 nan 0.000 0.562 547 L N 0.218 121.265 121.223 -0.294 0.000 2.440 547 L HA 0.677 5.026 4.340 0.015 0.000 0.184 547 L C 1.708 178.460 176.870 -0.196 0.000 1.111 547 L CA 1.071 55.656 54.840 -0.425 0.000 0.910 547 L CB -0.079 41.454 42.059 -0.877 0.000 1.455 547 L HN 1.327 nan 8.230 nan 0.000 0.523 548 S N -3.629 111.991 115.700 -0.134 0.000 2.858 548 S HA 0.202 4.681 4.470 0.015 0.000 0.287 548 S C 0.365 175.043 174.600 0.130 0.000 1.218 548 S CA -0.500 57.703 58.200 0.006 0.000 1.370 548 S CB -0.764 62.441 63.200 0.010 0.000 1.272 548 S HN 1.316 nan 8.310 nan 0.000 0.403 549 G N 0.572 109.440 108.800 0.113 0.000 1.967 549 G HA2 -0.139 3.830 3.960 0.015 0.000 0.244 549 G HA3 -0.139 3.830 3.960 0.015 0.000 0.244 549 G C 0.128 175.160 174.900 0.219 0.000 0.709 549 G CA 1.305 46.476 45.100 0.118 0.000 0.899 549 G HN 0.662 nan 8.290 nan 0.000 0.392 550 W N -0.984 120.224 121.300 -0.153 0.000 3.471 550 W HA 0.449 5.118 4.660 0.016 0.000 0.230 550 W C 0.730 176.841 176.519 -0.681 0.000 1.105 550 W CA -0.353 56.696 57.345 -0.495 0.000 1.631 550 W CB 0.428 29.457 29.460 -0.718 0.000 0.848 550 W HN 0.197 nan 8.180 nan 0.000 0.766 551 F N 0.374 120.494 119.950 0.283 0.000 2.542 551 F HA 0.275 4.811 4.527 0.015 0.000 0.323 551 F C 0.544 176.469 175.800 0.209 0.000 1.411 551 F CA -0.258 57.900 58.000 0.265 0.000 1.124 551 F CB 0.187 39.304 39.000 0.195 0.000 1.331 551 F HN -0.386 nan 8.300 nan 0.000 0.560 552 V N -0.143 119.958 119.914 0.312 0.000 2.806 552 V HA 0.554 4.683 4.120 0.015 0.000 0.239 552 V C 0.947 177.180 176.094 0.232 0.000 1.113 552 V CA 0.599 63.037 62.300 0.229 0.000 1.137 552 V CB 0.254 32.192 31.823 0.192 0.000 0.865 552 V HN 0.402 nan 8.190 nan 0.000 0.482 553 A N -0.603 122.312 122.820 0.159 0.000 2.581 553 A HA 0.785 5.114 4.320 0.015 0.000 0.290 553 A C -0.356 176.885 177.584 -0.573 0.000 1.119 553 A CA 0.067 52.050 52.037 -0.090 0.000 0.670 553 A CB 0.885 19.687 19.000 -0.329 0.000 1.280 553 A HN 0.424 nan 8.150 nan 0.000 0.425 554 G N -1.399 106.746 108.800 -1.092 0.000 2.371 554 G HA2 0.557 4.526 3.960 0.015 0.000 0.326 554 G HA3 0.557 4.526 3.960 0.015 0.000 0.326 554 G C -0.974 173.278 174.900 -1.079 0.000 1.127 554 G CA -0.116 44.038 45.100 -1.577 0.000 0.885 554 G HN 0.608 nan 8.290 nan 0.000 0.477 555 Y N 1.394 121.503 120.300 -0.319 0.000 2.742 555 Y HA 0.112 4.671 4.550 0.015 0.000 0.248 555 Y C 2.121 177.959 175.900 -0.103 0.000 1.132 555 Y CA -0.071 57.940 58.100 -0.148 0.000 1.142 555 Y CB 0.241 38.657 38.460 -0.073 0.000 1.222 555 Y HN 0.727 nan 8.280 nan 0.000 0.575 556 S N 0.412 116.087 115.700 -0.041 0.000 2.418 556 S HA -0.322 4.157 4.470 0.015 0.000 0.377 556 S C 2.168 176.796 174.600 0.047 0.000 1.036 556 S CA 1.700 59.910 58.200 0.017 0.000 2.111 556 S CB -1.217 61.994 63.200 0.018 0.000 1.602 556 S HN 0.575 nan 8.310 nan 0.000 0.453 557 G N 2.196 111.029 108.800 0.056 0.000 2.916 557 G HA2 0.419 4.388 3.960 0.015 0.000 0.205 557 G HA3 0.419 4.388 3.960 0.015 0.000 0.205 557 G C 0.543 175.482 174.900 0.065 0.000 1.163 557 G CA 0.236 45.376 45.100 0.066 0.000 0.821 557 G HN 0.886 nan 8.290 nan 0.000 0.515 558 G N -0.361 108.483 108.800 0.074 0.000 2.634 558 G HA2 0.349 4.318 3.960 0.015 0.000 0.255 558 G HA3 0.349 4.318 3.960 0.015 0.000 0.255 558 G C -0.553 174.367 174.900 0.032 0.000 1.205 558 G CA -0.300 44.854 45.100 0.090 0.000 0.884 558 G HN 0.128 nan 8.290 nan 0.000 0.549 559 D N -0.228 120.173 120.400 0.002 0.000 2.795 559 D HA 0.222 4.871 4.640 0.015 0.000 0.335 559 D C -0.147 176.094 176.300 -0.098 0.000 1.262 559 D CA -0.505 53.464 54.000 -0.052 0.000 0.885 559 D CB -0.224 40.550 40.800 -0.042 0.000 1.047 559 D HN -0.014 nan 8.370 nan 0.000 0.500 560 I N 2.226 122.715 120.570 -0.136 0.000 2.377 560 I HA 0.331 4.510 4.170 0.015 0.000 0.293 560 I C -0.650 175.274 176.117 -0.322 0.000 0.987 560 I CA -1.009 60.110 61.300 -0.301 0.000 1.185 560 I CB 0.870 38.589 38.000 -0.469 0.000 1.341 560 I HN 0.198 nan 8.210 nan 0.000 0.455 561 Y N 5.572 125.522 120.300 -0.584 0.000 2.446 561 Y HA 0.475 5.033 4.550 0.015 0.000 0.345 561 Y C 0.132 175.607 175.900 -0.709 0.000 0.984 561 Y CA -0.284 57.491 58.100 -0.542 0.000 1.058 561 Y CB 1.350 39.594 38.460 -0.360 0.000 1.220 561 Y HN 0.519 nan 8.280 nan 0.000 0.455 562 H N 3.194 121.605 119.070 -1.099 0.000 3.124 562 H HA 0.232 4.798 4.556 0.015 0.000 0.250 562 H C 0.611 175.441 175.328 -0.831 0.000 1.184 562 H CA 0.319 55.834 56.048 -0.888 0.000 1.013 562 H CB 0.210 29.432 29.762 -0.900 0.000 1.891 562 H HN 0.860 nan 8.280 nan 0.000 0.687 563 S N 1.346 116.383 115.700 -1.105 0.000 4.001 563 S HA 0.252 4.731 4.470 0.015 0.000 0.457 563 S C 0.660 175.164 174.600 -0.161 0.000 0.787 563 S CA 1.434 59.301 58.200 -0.556 0.000 1.758 563 S CB -1.478 61.485 63.200 -0.394 0.000 1.159 563 S HN 0.550 nan 8.310 nan 0.000 0.562 564 L N -0.492 120.728 121.223 -0.004 0.000 2.940 564 L HA 1.079 5.428 4.340 0.015 0.000 0.270 564 L C 0.792 177.804 176.870 0.238 0.000 1.030 564 L CA 0.009 54.912 54.840 0.105 0.000 0.928 564 L CB 0.066 42.186 42.059 0.101 0.000 1.506 564 L HN 2.674 nan 8.230 nan 0.000 0.405 565 S N 0.000 115.816 115.700 0.194 0.000 2.498 565 S HA 0.000 4.479 4.470 0.015 0.000 0.327 565 S CA 0.000 58.315 58.200 0.192 0.000 1.107 565 S CB 0.000 63.363 63.200 0.271 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517