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 2ht3_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR EGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLLSA ILARTLAKQE A 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.293 176.300 -0.012 0.000 0.893 18 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 18 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 19 R N 2.188 122.682 120.500 -0.010 0.000 2.165 19 R HA -0.169 4.170 4.340 -0.002 0.000 0.254 19 R C 1.867 178.160 176.300 -0.011 0.000 1.153 19 R CA 2.663 58.758 56.100 -0.009 0.000 0.971 19 R CB -0.673 29.622 30.300 -0.008 0.000 0.878 19 R HN 0.522 nan 8.270 nan 0.000 0.449 20 Q N -1.020 118.771 119.800 -0.015 0.000 2.083 20 Q HA -0.092 4.247 4.340 -0.002 0.000 0.198 20 Q C 1.968 177.956 176.000 -0.020 0.000 0.969 20 Q CA 1.239 57.031 55.803 -0.018 0.000 0.838 20 Q CB -0.125 28.599 28.738 -0.024 0.000 0.900 20 Q HN 0.289 nan 8.270 nan 0.000 0.436 21 L N 1.165 122.375 121.223 -0.021 0.000 1.990 21 L HA -0.278 4.061 4.340 -0.002 0.000 0.213 21 L C 2.106 178.968 176.870 -0.015 0.000 1.072 21 L CA 1.635 56.462 54.840 -0.021 0.000 0.755 21 L CB -0.687 41.361 42.059 -0.019 0.000 0.889 21 L HN 0.293 nan 8.230 nan 0.000 0.432 22 I N -0.626 119.938 120.570 -0.011 0.000 2.143 22 I HA -0.369 3.800 4.170 -0.002 0.000 0.245 22 I C 2.698 178.811 176.117 -0.007 0.000 1.068 22 I CA 1.755 63.050 61.300 -0.008 0.000 1.326 22 I CB -1.319 36.677 38.000 -0.007 0.000 1.028 22 I HN 0.374 nan 8.210 nan 0.000 0.412 23 R N 1.001 121.496 120.500 -0.009 0.000 2.081 23 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 23 R C 2.263 178.559 176.300 -0.007 0.000 1.131 23 R CA 1.640 57.736 56.100 -0.007 0.000 0.960 23 R CB -0.329 29.966 30.300 -0.008 0.000 0.856 23 R HN 0.461 nan 8.270 nan 0.000 0.436 24 Q N -0.712 119.082 119.800 -0.011 0.000 2.163 24 Q HA 0.056 4.395 4.340 -0.002 0.000 0.198 24 Q C 2.083 178.080 176.000 -0.005 0.000 0.954 24 Q CA 1.026 56.823 55.803 -0.010 0.000 0.851 24 Q CB 0.051 28.777 28.738 -0.020 0.000 0.928 24 Q HN 0.304 nan 8.270 nan 0.000 0.459 25 L N 0.368 121.587 121.223 -0.006 0.000 2.042 25 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 25 L C 2.018 178.888 176.870 -0.001 0.000 1.076 25 L CA 1.114 55.952 54.840 -0.004 0.000 0.749 25 L CB -0.372 41.684 42.059 -0.005 0.000 0.893 25 L HN 0.296 nan 8.230 nan 0.000 0.432 26 L N -0.801 120.422 121.223 -0.001 0.000 2.549 26 L HA -0.122 4.217 4.340 -0.002 0.000 0.229 26 L C 2.054 178.925 176.870 0.002 0.000 1.158 26 L CA 0.569 55.409 54.840 0.000 0.000 0.842 26 L CB -0.217 41.842 42.059 -0.001 0.000 0.952 26 L HN 0.271 nan 8.230 nan 0.000 0.452 27 E N -0.744 119.457 120.200 0.003 0.000 2.490 27 E HA 0.089 4.438 4.350 -0.002 0.000 0.209 27 E C 0.659 177.265 176.600 0.009 0.000 0.971 27 E CA -0.142 56.261 56.400 0.006 0.000 0.988 27 E CB 0.422 30.126 29.700 0.006 0.000 1.029 27 E HN 0.303 nan 8.360 nan 0.000 0.496 28 R N 2.149 122.654 120.500 0.009 0.000 2.758 28 R HA -0.104 4.235 4.340 -0.002 0.000 0.263 28 R C -0.272 176.035 176.300 0.011 0.000 1.010 28 R CA 0.498 56.605 56.100 0.012 0.000 1.114 28 R CB 0.171 30.477 30.300 0.009 0.000 0.985 28 R HN -0.149 nan 8.270 nan 0.000 0.439 29 D N 1.772 122.179 120.400 0.012 0.000 2.890 29 D HA -0.169 4.470 4.640 -0.002 0.000 0.226 29 D C -1.075 175.232 176.300 0.011 0.000 1.207 29 D CA 1.332 55.337 54.000 0.008 0.000 0.764 29 D CB -0.381 40.419 40.800 0.000 0.000 0.948 29 D HN 0.547 nan 8.370 nan 0.000 0.404 30 K N 0.764 121.173 120.400 0.015 0.000 3.278 30 K HA 0.130 4.449 4.320 -0.002 0.000 0.200 30 K C -0.405 176.207 176.600 0.020 0.000 1.107 30 K CA -0.462 55.835 56.287 0.016 0.000 0.923 30 K CB 0.702 33.211 32.500 0.015 0.000 0.787 30 K HN 0.099 nan 8.250 nan 0.000 0.481 31 T N 3.988 118.554 114.554 0.020 0.000 2.822 31 T HA 0.010 4.359 4.350 -0.002 0.000 0.288 31 T C -2.263 172.453 174.700 0.025 0.000 0.991 31 T CA -0.616 61.498 62.100 0.022 0.000 1.176 31 T CB -0.045 68.835 68.868 0.020 0.000 0.951 31 T HN 0.132 nan 8.240 nan 0.000 0.526 32 P HA -0.001 nan 4.420 nan 0.000 0.256 32 P C 1.206 178.527 177.300 0.036 0.000 1.173 32 P CA -0.023 63.094 63.100 0.028 0.000 0.768 32 P CB 0.284 32.001 31.700 0.028 0.000 0.758 33 L N 4.044 125.288 121.223 0.035 0.000 2.054 33 L HA -0.362 3.977 4.340 -0.002 0.000 0.220 33 L C 2.081 178.998 176.870 0.078 0.000 1.081 33 L CA 2.468 57.336 54.840 0.046 0.000 0.780 33 L CB -0.652 41.422 42.059 0.024 0.000 0.893 33 L HN 0.411 nan 8.230 nan 0.000 0.438 34 A N -0.512 122.349 122.820 0.068 0.000 1.978 34 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 34 A C 1.952 179.597 177.584 0.101 0.000 1.170 34 A CA 2.056 54.153 52.037 0.101 0.000 0.636 34 A CB -0.710 18.334 19.000 0.073 0.000 0.810 34 A HN 0.520 nan 8.150 nan 0.000 0.448 35 I N -0.330 120.275 120.570 0.059 0.000 2.353 35 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 35 I C 2.324 178.452 176.117 0.019 0.000 1.119 35 I CA 0.797 62.114 61.300 0.027 0.000 1.417 35 I CB -0.337 37.674 38.000 0.018 0.000 1.078 35 I HN 0.270 nan 8.210 nan 0.000 0.421 36 L N -0.978 120.275 121.223 0.050 0.000 2.005 36 L HA -0.217 4.122 4.340 -0.002 0.000 0.207 36 L C 2.499 179.399 176.870 0.049 0.000 1.072 36 L CA 1.487 56.356 54.840 0.049 0.000 0.744 36 L CB -0.785 41.316 42.059 0.070 0.000 0.895 36 L HN 0.211 nan 8.230 nan 0.000 0.433 37 F N 0.068 119.993 119.950 -0.043 0.000 2.269 37 F HA -0.221 4.305 4.527 -0.002 0.000 0.301 37 F C 2.388 178.127 175.800 -0.102 0.000 1.082 37 F CA 1.274 59.240 58.000 -0.058 0.000 1.360 37 F CB -0.020 38.951 39.000 -0.047 0.000 1.041 37 F HN 0.004 nan 8.300 nan 0.000 0.512 38 M N -0.052 119.410 119.600 -0.230 0.000 2.334 38 M HA 0.059 4.538 4.480 -0.002 0.000 0.266 38 M C 2.538 178.650 176.300 -0.312 0.000 1.082 38 M CA 1.194 56.269 55.300 -0.376 0.000 1.141 38 M CB -1.745 30.707 32.600 -0.245 0.000 1.380 38 M HN 0.283 nan 8.290 nan 0.000 0.440 39 A N 0.720 123.426 122.820 -0.191 0.000 1.883 39 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 39 A C 2.436 179.915 177.584 -0.174 0.000 1.186 39 A CA 2.288 54.240 52.037 -0.140 0.000 0.624 39 A CB -1.014 17.944 19.000 -0.070 0.000 0.822 39 A HN 0.458 nan 8.150 nan 0.000 0.444 40 A N -0.484 122.210 122.820 -0.211 0.000 1.958 40 A HA -0.109 4.210 4.320 -0.002 0.000 0.221 40 A C 2.427 179.846 177.584 -0.275 0.000 1.178 40 A CA 2.535 54.436 52.037 -0.227 0.000 0.642 40 A CB -1.114 17.733 19.000 -0.254 0.000 0.816 40 A HN 1.289 nan 8.150 nan 0.000 0.453 41 V N -1.319 118.358 119.914 -0.394 0.000 2.500 41 V HA -0.082 4.037 4.120 -0.002 0.000 0.243 41 V C 2.147 178.096 176.094 -0.242 0.000 1.039 41 V CA 1.857 63.948 62.300 -0.348 0.000 1.053 41 V CB -0.663 30.875 31.823 -0.475 0.000 0.695 41 V HN 0.253 nan 8.190 nan 0.000 0.463 42 V N 2.248 122.019 119.914 -0.238 0.000 2.231 42 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 42 V C 2.940 178.956 176.094 -0.131 0.000 1.058 42 V CA 2.654 64.850 62.300 -0.174 0.000 1.022 42 V CB -2.104 29.625 31.823 -0.156 0.000 0.640 42 V HN 0.661 nan 8.190 nan 0.000 0.445 43 G N 0.241 108.968 108.800 -0.121 0.000 2.719 43 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.219 43 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.219 43 G C 1.646 176.500 174.900 -0.075 0.000 1.234 43 G CA 2.302 47.349 45.100 -0.088 0.000 0.788 43 G HN 0.515 nan 8.290 nan 0.000 0.619 44 T N 1.419 115.923 114.554 -0.083 0.000 2.699 44 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 44 T C 2.448 177.119 174.700 -0.049 0.000 1.036 44 T CA 1.372 63.439 62.100 -0.054 0.000 1.147 44 T CB -0.302 68.529 68.868 -0.062 0.000 0.862 44 T HN 0.186 nan 8.240 nan 0.000 0.446 45 L N 0.687 121.866 121.223 -0.073 0.000 2.017 45 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 45 L C 2.794 179.632 176.870 -0.053 0.000 1.073 45 L CA 0.948 55.749 54.840 -0.065 0.000 0.745 45 L CB -0.827 41.179 42.059 -0.087 0.000 0.894 45 L HN 0.148 nan 8.230 nan 0.000 0.432 46 V N 0.288 120.163 119.914 -0.064 0.000 2.332 46 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 46 V C 2.594 178.662 176.094 -0.043 0.000 1.055 46 V CA 1.923 64.188 62.300 -0.059 0.000 1.038 46 V CB -1.554 30.225 31.823 -0.073 0.000 0.651 46 V HN 0.580 nan 8.190 nan 0.000 0.450 47 G N 0.572 109.353 108.800 -0.032 0.000 2.639 47 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 47 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 47 G C 1.514 176.410 174.900 -0.007 0.000 1.267 47 G CA 1.398 46.498 45.100 -0.001 0.000 0.801 47 G HN 0.464 nan 8.290 nan 0.000 0.592 48 L N 1.162 122.368 121.223 -0.029 0.000 2.051 48 L HA -0.182 4.157 4.340 -0.002 0.000 0.214 48 L C 3.439 180.269 176.870 -0.067 0.000 1.076 48 L CA 1.488 56.275 54.840 -0.088 0.000 0.758 48 L CB -0.670 41.347 42.059 -0.070 0.000 0.890 48 L HN 0.327 nan 8.230 nan 0.000 0.433 49 A N 0.058 122.873 122.820 -0.007 0.000 1.892 49 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 49 A C 2.572 180.205 177.584 0.082 0.000 1.188 49 A CA 2.230 54.315 52.037 0.080 0.000 0.631 49 A CB -0.959 18.085 19.000 0.074 0.000 0.822 49 A HN 0.431 nan 8.150 nan 0.000 0.447 50 A N -0.645 122.178 122.820 0.006 0.000 1.877 50 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 50 A C 2.242 179.852 177.584 0.044 0.000 1.186 50 A CA 1.901 53.932 52.037 -0.009 0.000 0.620 50 A CB -1.102 17.874 19.000 -0.040 0.000 0.822 50 A HN 0.480 nan 8.150 nan 0.000 0.443 51 V N 0.035 119.954 119.914 0.009 0.000 2.282 51 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 51 V C 3.042 179.084 176.094 -0.087 0.000 1.057 51 V CA 2.171 64.430 62.300 -0.067 0.000 1.032 51 V CB -1.482 30.172 31.823 -0.281 0.000 0.645 51 V HN 0.650 nan 8.190 nan 0.000 0.447 52 A N -0.233 122.551 122.820 -0.061 0.000 1.851 52 A HA -0.275 4.044 4.320 -0.002 0.000 0.216 52 A C 2.142 179.717 177.584 -0.016 0.000 1.195 52 A CA 2.191 54.235 52.037 0.012 0.000 0.622 52 A CB -0.918 18.180 19.000 0.163 0.000 0.831 52 A HN 0.529 nan 8.150 nan 0.000 0.444 53 F N 0.911 120.693 119.950 -0.280 0.000 2.154 53 F HA -0.258 4.268 4.527 -0.002 0.000 0.301 53 F C 1.893 177.500 175.800 -0.323 0.000 1.087 53 F CA 2.308 59.926 58.000 -0.637 0.000 1.274 53 F CB -0.098 38.439 39.000 -0.771 0.000 1.009 53 F HN 0.357 nan 8.300 nan 0.000 0.485 54 D N 0.034 120.422 120.400 -0.021 0.000 2.120 54 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 54 D C 2.079 178.343 176.300 -0.060 0.000 0.972 54 D CA 1.138 55.142 54.000 0.007 0.000 0.837 54 D CB -0.091 40.782 40.800 0.123 0.000 0.989 54 D HN 0.131 nan 8.370 nan 0.000 0.469 55 K N 0.364 120.732 120.400 -0.053 0.000 2.103 55 K HA -0.070 4.250 4.320 -0.002 0.000 0.207 55 K C 2.086 178.662 176.600 -0.039 0.000 1.048 55 K CA 1.034 57.303 56.287 -0.030 0.000 0.930 55 K CB -0.684 31.790 32.500 -0.044 0.000 0.716 55 K HN 0.229 nan 8.250 nan 0.000 0.444 56 G N 1.664 110.379 108.800 -0.141 0.000 2.604 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 56 G C 1.695 176.513 174.900 -0.135 0.000 1.265 56 G CA 1.446 46.436 45.100 -0.183 0.000 0.804 56 G HN 0.103 nan 8.290 nan 0.000 0.579 57 V N 2.054 121.761 119.914 -0.344 0.000 2.278 57 V HA -0.249 3.870 4.120 -0.002 0.000 0.251 57 V C 3.344 179.397 176.094 -0.069 0.000 1.062 57 V CA 2.386 64.528 62.300 -0.263 0.000 1.038 57 V CB -1.371 30.253 31.823 -0.331 0.000 0.646 57 V HN 0.582 nan 8.190 nan 0.000 0.447 58 A N -0.456 122.351 122.820 -0.021 0.000 1.852 58 A HA -0.351 3.968 4.320 -0.002 0.000 0.217 58 A C 1.927 179.553 177.584 0.070 0.000 1.215 58 A CA 2.488 54.546 52.037 0.035 0.000 0.641 58 A CB -1.389 17.645 19.000 0.057 0.000 0.838 58 A HN 0.711 nan 8.150 nan 0.000 0.450 59 W N 0.319 121.577 121.300 -0.069 0.000 2.275 59 W HA -0.294 4.365 4.660 -0.002 0.000 0.321 59 W C 1.948 178.431 176.519 -0.059 0.000 1.269 59 W CA 2.509 59.821 57.345 -0.056 0.000 1.274 59 W CB -0.444 28.983 29.460 -0.057 0.000 1.141 59 W HN 0.330 nan 8.180 nan 0.000 0.493 60 L N -0.339 120.958 121.223 0.123 0.000 2.056 60 L HA -0.260 4.079 4.340 -0.002 0.000 0.207 60 L C 2.659 179.434 176.870 -0.158 0.000 1.078 60 L CA 1.805 56.617 54.840 -0.046 0.000 0.749 60 L CB -0.852 41.240 42.059 0.055 0.000 0.901 60 L HN 0.091 nan 8.230 nan 0.000 0.433 61 Q N -0.668 119.072 119.800 -0.101 0.000 2.119 61 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 61 Q C 1.970 177.888 176.000 -0.137 0.000 0.972 61 Q CA 1.325 57.072 55.803 -0.093 0.000 0.847 61 Q CB -0.212 28.501 28.738 -0.043 0.000 0.903 61 Q HN 0.487 nan 8.270 nan 0.000 0.433 62 N N -0.066 118.533 118.700 -0.168 0.000 2.037 62 N HA -0.235 4.504 4.740 -0.002 0.000 0.196 62 N C 1.738 177.066 175.510 -0.303 0.000 1.034 62 N CA 1.212 54.135 53.050 -0.212 0.000 0.861 62 N CB 0.186 38.535 38.487 -0.229 0.000 1.039 62 N HN 0.247 nan 8.380 nan 0.000 0.427 63 Q N 0.658 120.177 119.800 -0.468 0.000 2.079 63 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 63 Q C 1.939 177.763 176.000 -0.294 0.000 0.974 63 Q CA 1.062 56.581 55.803 -0.474 0.000 0.840 63 Q CB -0.481 27.838 28.738 -0.699 0.000 0.898 63 Q HN 0.420 nan 8.270 nan 0.000 0.430 64 R N -0.481 119.876 120.500 -0.238 0.000 2.193 64 R HA -0.059 4.280 4.340 -0.002 0.000 0.229 64 R C 2.007 178.203 176.300 -0.172 0.000 1.110 64 R CA 0.938 56.937 56.100 -0.168 0.000 0.988 64 R CB -0.124 30.102 30.300 -0.123 0.000 0.871 64 R HN 0.163 nan 8.270 nan 0.000 0.458 65 M N -0.644 118.853 119.600 -0.172 0.000 2.115 65 M HA 0.048 4.527 4.480 -0.002 0.000 0.261 65 M C 2.294 178.471 176.300 -0.204 0.000 1.079 65 M CA 1.602 56.807 55.300 -0.159 0.000 1.143 65 M CB -1.005 31.531 32.600 -0.106 0.000 1.332 65 M HN 0.186 nan 8.290 nan 0.000 0.421 66 G N -0.798 107.862 108.800 -0.233 0.000 2.532 66 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.222 66 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.222 66 G C 1.412 176.022 174.900 -0.484 0.000 1.102 66 G CA 1.210 46.115 45.100 -0.325 0.000 0.742 66 G HN 0.601 nan 8.290 nan 0.000 0.577 67 A N -0.432 122.202 122.820 -0.310 0.000 2.147 67 A HA 0.459 4.778 4.320 -0.002 0.000 0.211 67 A C 2.198 179.679 177.584 -0.171 0.000 1.160 67 A CA 0.187 52.102 52.037 -0.203 0.000 0.781 67 A CB -0.026 18.916 19.000 -0.098 0.000 0.842 67 A HN 0.336 nan 8.150 nan 0.000 0.475 68 L N -1.040 120.050 121.223 -0.223 0.000 2.341 68 L HA -0.025 4.314 4.340 -0.002 0.000 0.214 68 L C 2.290 179.044 176.870 -0.193 0.000 1.115 68 L CA 0.366 55.055 54.840 -0.252 0.000 0.820 68 L CB -0.023 41.807 42.059 -0.382 0.000 0.944 68 L HN 0.243 nan 8.230 nan 0.000 0.452 69 V N -0.539 119.255 119.914 -0.199 0.000 2.379 69 V HA -0.275 3.844 4.120 -0.002 0.000 0.245 69 V C 2.215 178.278 176.094 -0.052 0.000 1.044 69 V CA 1.657 63.876 62.300 -0.134 0.000 1.036 69 V CB -0.477 31.257 31.823 -0.148 0.000 0.664 69 V HN 0.495 nan 8.190 nan 0.000 0.453 70 H N 0.210 119.253 119.070 -0.044 0.000 2.352 70 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 70 H C 2.070 177.381 175.328 -0.028 0.000 1.097 70 H CA 1.668 57.697 56.048 -0.031 0.000 1.311 70 H CB -0.098 29.643 29.762 -0.034 0.000 1.377 70 H HN 0.577 nan 8.280 nan 0.000 0.504 71 T N -1.556 113.041 114.554 0.072 0.000 3.324 71 T HA 0.365 4.714 4.350 -0.002 0.000 0.250 71 T C 1.849 176.559 174.700 0.017 0.000 1.059 71 T CA 0.230 62.345 62.100 0.025 0.000 0.951 71 T CB 0.001 68.860 68.868 -0.015 0.000 1.030 71 T HN 0.384 nan 8.240 nan 0.000 0.576 72 A N 1.531 124.369 122.820 0.030 0.000 2.042 72 A HA -0.138 4.181 4.320 -0.002 0.000 0.222 72 A C 1.607 179.234 177.584 0.071 0.000 1.167 72 A CA 1.910 53.973 52.037 0.043 0.000 0.649 72 A CB -0.641 18.387 19.000 0.046 0.000 0.809 72 A HN 0.650 nan 8.150 nan 0.000 0.457 73 D N -0.676 119.763 120.400 0.065 0.000 2.099 73 D HA 0.013 4.652 4.640 -0.002 0.000 0.278 73 D C 0.884 177.245 176.300 0.102 0.000 1.140 73 D CA 0.183 54.229 54.000 0.076 0.000 0.894 73 D CB -0.172 40.662 40.800 0.057 0.000 0.945 73 D HN 0.420 nan 8.370 nan 0.000 0.338 74 N N 0.146 118.897 118.700 0.085 0.000 2.359 74 N HA -0.144 4.596 4.740 -0.002 0.000 0.261 74 N C 0.119 175.710 175.510 0.135 0.000 1.267 74 N CA -0.041 53.073 53.050 0.108 0.000 0.864 74 N CB 0.442 38.973 38.487 0.075 0.000 1.063 74 N HN 0.213 nan 8.380 nan 0.000 0.474 75 Y N 6.771 127.099 120.300 0.047 0.000 2.090 75 Y HA 0.027 4.576 4.550 -0.002 0.000 0.274 75 Y C -1.027 174.910 175.900 0.062 0.000 1.110 75 Y CA 1.539 59.679 58.100 0.067 0.000 1.092 75 Y CB -1.088 37.413 38.460 0.069 0.000 0.992 75 Y HN 0.586 nan 8.280 nan 0.000 0.479 76 P HA -0.199 nan 4.420 nan 0.000 0.220 76 P C 1.714 178.970 177.300 -0.072 0.000 1.144 76 P CA 1.649 64.710 63.100 -0.065 0.000 0.800 76 P CB -0.282 31.446 31.700 0.046 0.000 0.772 77 L N 0.070 121.274 121.223 -0.031 0.000 1.989 77 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 77 L C 1.867 178.700 176.870 -0.063 0.000 1.071 77 L CA 2.012 56.835 54.840 -0.029 0.000 0.749 77 L CB -1.704 40.354 42.059 -0.001 0.000 0.890 77 L HN -0.090 nan 8.230 nan 0.000 0.431 78 L N -1.745 119.417 121.223 -0.101 0.000 2.093 78 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 78 L C 2.352 179.117 176.870 -0.176 0.000 1.085 78 L CA 1.619 56.367 54.840 -0.153 0.000 0.755 78 L CB -1.688 40.261 42.059 -0.183 0.000 0.904 78 L HN 0.263 nan 8.230 nan 0.000 0.435 79 L N -0.056 121.042 121.223 -0.209 0.000 1.990 79 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 79 L C 2.616 179.481 176.870 -0.008 0.000 1.072 79 L CA 2.246 57.014 54.840 -0.119 0.000 0.755 79 L CB -1.365 40.582 42.059 -0.186 0.000 0.889 79 L HN 0.418 nan 8.230 nan 0.000 0.432 80 T N 0.022 114.561 114.554 -0.025 0.000 2.622 80 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 80 T C 1.922 176.664 174.700 0.070 0.000 1.047 80 T CA 1.912 64.028 62.100 0.026 0.000 1.159 80 T CB -0.634 68.228 68.868 -0.011 0.000 0.863 80 T HN 0.380 nan 8.240 nan 0.000 0.422 81 V N 1.533 121.453 119.914 0.010 0.000 2.392 81 V HA -0.126 3.993 4.120 -0.002 0.000 0.249 81 V C 2.579 178.674 176.094 0.001 0.000 1.059 81 V CA 1.900 64.203 62.300 0.005 0.000 1.051 81 V CB -1.458 30.346 31.823 -0.031 0.000 0.658 81 V HN 0.476 nan 8.190 nan 0.000 0.455 82 A N -0.202 122.601 122.820 -0.028 0.000 1.883 82 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 82 A C 2.137 179.753 177.584 0.053 0.000 1.186 82 A CA 2.131 54.154 52.037 -0.023 0.000 0.624 82 A CB -0.997 17.974 19.000 -0.048 0.000 0.822 82 A HN 0.765 nan 8.150 nan 0.000 0.444 83 F N 0.333 120.275 119.950 -0.013 0.000 2.113 83 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 83 F C 1.989 177.800 175.800 0.018 0.000 1.103 83 F CA 1.274 59.280 58.000 0.011 0.000 1.248 83 F CB -0.119 38.886 39.000 0.008 0.000 0.999 83 F HN 0.091 nan 8.300 nan 0.000 0.475 84 L N 0.388 121.776 121.223 0.275 0.000 1.932 84 L HA -0.289 4.050 4.340 -0.002 0.000 0.217 84 L C 2.803 179.722 176.870 0.081 0.000 1.077 84 L CA 2.323 57.290 54.840 0.212 0.000 0.765 84 L CB -1.678 40.475 42.059 0.157 0.000 0.888 84 L HN 0.380 nan 8.230 nan 0.000 0.433 85 C N -2.040 117.288 119.300 0.046 0.000 2.419 85 C HA -0.058 4.401 4.460 -0.002 0.000 0.283 85 C C 2.971 177.966 174.990 0.008 0.000 1.373 85 C CA 0.304 59.340 59.018 0.031 0.000 1.781 85 C CB -1.293 26.456 27.740 0.015 0.000 1.886 85 C HN 0.455 nan 8.230 nan 0.000 0.520 86 S N 1.403 117.078 115.700 -0.042 0.000 2.355 86 S HA -0.002 4.467 4.470 -0.002 0.000 0.222 86 S C 2.406 176.961 174.600 -0.075 0.000 1.031 86 S CA 1.459 59.616 58.200 -0.072 0.000 0.993 86 S CB -0.531 62.588 63.200 -0.136 0.000 0.859 86 S HN 0.799 nan 8.310 nan 0.000 0.453 87 A N 0.871 123.591 122.820 -0.167 0.000 1.908 87 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 87 A C 2.296 179.917 177.584 0.062 0.000 1.181 87 A CA 1.681 53.656 52.037 -0.104 0.000 0.627 87 A CB -0.885 18.057 19.000 -0.096 0.000 0.818 87 A HN 0.368 nan 8.150 nan 0.000 0.445 88 V N -0.424 119.544 119.914 0.090 0.000 2.358 88 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 88 V C 2.520 178.742 176.094 0.213 0.000 1.047 88 V CA 1.900 64.293 62.300 0.154 0.000 1.035 88 V CB -0.640 31.265 31.823 0.137 0.000 0.658 88 V HN 0.550 nan 8.190 nan 0.000 0.452 89 L N -0.130 121.184 121.223 0.152 0.000 2.156 89 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 89 L C 2.624 179.629 176.870 0.225 0.000 1.095 89 L CA 1.282 56.211 54.840 0.148 0.000 0.770 89 L CB -0.760 41.327 42.059 0.046 0.000 0.914 89 L HN 0.319 nan 8.230 nan 0.000 0.439 90 A N 0.284 123.239 122.820 0.224 0.000 1.834 90 A HA -0.291 4.028 4.320 -0.002 0.000 0.216 90 A C 2.303 180.210 177.584 0.539 0.000 1.203 90 A CA 2.206 54.459 52.037 0.359 0.000 0.621 90 A CB -0.677 18.480 19.000 0.262 0.000 0.841 90 A HN 0.308 nan 8.150 nan 0.000 0.446 91 M N -2.101 117.737 119.600 0.397 0.000 2.088 91 M HA -0.181 4.298 4.480 -0.002 0.000 0.256 91 M C 2.125 178.719 176.300 0.490 0.000 1.071 91 M CA 2.197 57.735 55.300 0.398 0.000 1.097 91 M CB -0.687 32.064 32.600 0.252 0.000 1.315 91 M HN 0.496 nan 8.290 nan 0.000 0.406 92 F N 1.101 121.226 119.950 0.292 0.000 2.106 92 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 92 F C 2.118 178.039 175.800 0.202 0.000 1.082 92 F CA 2.003 60.163 58.000 0.266 0.000 1.244 92 F CB -0.942 38.174 39.000 0.193 0.000 0.997 92 F HN 0.109 nan 8.300 nan 0.000 0.486 93 G N -2.342 106.812 108.800 0.590 0.000 2.411 93 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.213 93 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.213 93 G C 1.465 176.490 174.900 0.209 0.000 1.166 93 G CA 0.547 45.863 45.100 0.360 0.000 0.802 93 G HN 0.445 nan 8.290 nan 0.000 0.533 94 Y N 0.081 120.519 120.300 0.230 0.000 2.145 94 Y HA -0.055 4.494 4.550 -0.002 0.000 0.286 94 Y C 2.355 178.350 175.900 0.158 0.000 1.145 94 Y CA 1.553 59.769 58.100 0.195 0.000 1.148 94 Y CB -0.455 38.160 38.460 0.258 0.000 0.981 94 Y HN 0.257 nan 8.280 nan 0.000 0.507 95 F N -0.159 119.923 119.950 0.219 0.000 2.000 95 F HA -0.319 4.207 4.527 -0.001 0.000 0.296 95 F C 2.232 178.073 175.800 0.069 0.000 1.159 95 F CA 1.082 59.131 58.000 0.083 0.000 1.183 95 F CB -0.629 38.395 39.000 0.040 0.000 0.959 95 F HN -0.066 nan 8.300 nan 0.000 0.490 96 L N 0.854 121.808 121.223 -0.448 0.000 2.256 96 L HA -0.258 4.081 4.340 -0.002 0.000 0.218 96 L C 2.035 178.835 176.870 -0.117 0.000 1.089 96 L CA 1.675 56.245 54.840 -0.450 0.000 0.777 96 L CB -1.037 40.928 42.059 -0.156 0.000 0.890 96 L HN 0.304 nan 8.230 nan 0.000 0.439 97 V N -1.937 117.949 119.914 -0.047 0.000 2.581 97 V HA -0.020 4.099 4.120 -0.002 0.000 0.240 97 V C 2.511 178.558 176.094 -0.080 0.000 1.054 97 V CA 0.418 62.693 62.300 -0.042 0.000 1.076 97 V CB -0.423 31.361 31.823 -0.065 0.000 0.748 97 V HN 0.242 nan 8.190 nan 0.000 0.474 98 R N 0.763 121.199 120.500 -0.106 0.000 2.096 98 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 98 R C 2.128 178.367 176.300 -0.101 0.000 1.127 98 R CA 1.456 57.438 56.100 -0.197 0.000 0.968 98 R CB -0.342 29.821 30.300 -0.227 0.000 0.861 98 R HN 0.410 nan 8.270 nan 0.000 0.440 99 K N -0.054 120.346 120.400 -0.000 0.000 2.005 99 K HA -0.073 4.246 4.320 -0.002 0.000 0.214 99 K C 1.720 178.230 176.600 -0.150 0.000 1.030 99 K CA 1.434 57.667 56.287 -0.089 0.000 0.955 99 K CB -0.491 31.979 32.500 -0.050 0.000 0.767 99 K HN 0.021 nan 8.250 nan 0.000 0.446 100 Y N -0.444 119.805 120.300 -0.085 0.000 2.529 100 Y HA 0.380 4.929 4.550 -0.002 0.000 0.290 100 Y C -0.309 175.559 175.900 -0.053 0.000 1.177 100 Y CA 0.306 58.368 58.100 -0.063 0.000 1.305 100 Y CB 0.476 38.888 38.460 -0.080 0.000 1.047 100 Y HN 0.189 nan 8.280 nan 0.000 0.522 101 A N 0.207 123.059 122.820 0.054 0.000 2.045 101 A HA 0.285 4.604 4.320 -0.002 0.000 0.298 101 A C -2.586 174.975 177.584 -0.038 0.000 1.052 101 A CA -0.792 51.247 52.037 0.003 0.000 0.961 101 A CB 0.266 19.270 19.000 0.006 0.000 1.350 101 A HN -0.066 nan 8.150 nan 0.000 0.352 102 P HA 0.087 nan 4.420 nan 0.000 0.255 102 P C 0.474 177.729 177.300 -0.074 0.000 1.248 102 P CA 0.618 63.658 63.100 -0.100 0.000 0.807 102 P CB 0.353 31.979 31.700 -0.122 0.000 1.150 103 E N 0.286 120.454 120.200 -0.053 0.000 2.318 103 E HA 0.122 4.471 4.350 -0.002 0.000 0.193 103 E C 2.016 178.594 176.600 -0.035 0.000 0.998 103 E CA 0.589 56.965 56.400 -0.040 0.000 0.859 103 E CB -0.712 28.965 29.700 -0.039 0.000 0.812 103 E HN 0.107 nan 8.360 nan 0.000 0.492 104 A N 1.775 124.572 122.820 -0.038 0.000 2.209 104 A HA 0.156 4.475 4.320 -0.002 0.000 0.212 104 A C 1.498 179.059 177.584 -0.039 0.000 1.158 104 A CA 0.599 52.617 52.037 -0.031 0.000 0.742 104 A CB -0.816 18.174 19.000 -0.017 0.000 0.790 104 A HN 0.242 nan 8.150 nan 0.000 0.472 105 G N -1.625 107.143 108.800 -0.053 0.000 2.699 105 G HA2 0.517 4.476 3.960 -0.002 0.000 0.246 105 G HA3 0.517 4.476 3.960 -0.002 0.000 0.246 105 G C 0.851 175.715 174.900 -0.060 0.000 1.219 105 G CA 0.149 45.212 45.100 -0.061 0.000 0.866 105 G HN 1.538 nan 8.290 nan 0.000 0.572 106 G N -0.527 108.205 108.800 -0.113 0.000 2.601 106 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.252 106 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.252 106 G C 1.426 176.354 174.900 0.048 0.000 1.294 106 G CA 0.844 45.818 45.100 -0.210 0.000 0.912 106 G HN 1.677 nan 8.290 nan 0.000 0.574 107 S N -0.614 115.269 115.700 0.306 0.000 2.348 107 S HA 0.215 4.684 4.470 -0.002 0.000 0.221 107 S C 2.516 177.202 174.600 0.144 0.000 1.033 107 S CA 2.997 61.422 58.200 0.373 0.000 1.010 107 S CB -0.741 62.734 63.200 0.458 0.000 0.891 107 S HN 2.853 nan 8.310 nan 0.000 0.442 108 G N -0.101 108.768 108.800 0.114 0.000 2.213 108 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.226 108 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.226 108 G C 0.819 175.752 174.900 0.056 0.000 0.992 108 G CA 0.350 45.479 45.100 0.048 0.000 0.632 108 G HN 0.540 nan 8.290 nan 0.000 0.511 109 I N 1.788 122.420 120.570 0.104 0.000 2.252 109 I HA -0.037 4.133 4.170 -0.002 0.000 0.245 109 I C 0.614 176.783 176.117 0.088 0.000 1.102 109 I CA 1.534 62.898 61.300 0.108 0.000 1.385 109 I CB -0.918 37.189 38.000 0.178 0.000 1.064 109 I HN 0.198 nan 8.210 nan 0.000 0.414 110 P HA -0.146 nan 4.420 nan 0.000 0.219 110 P C 1.320 178.648 177.300 0.047 0.000 1.150 110 P CA 1.434 64.584 63.100 0.083 0.000 0.814 110 P CB 0.087 31.852 31.700 0.108 0.000 0.787 111 E N 0.119 120.344 120.200 0.042 0.000 2.097 111 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 111 E C 1.990 178.595 176.600 0.008 0.000 1.000 111 E CA 1.201 57.613 56.400 0.020 0.000 0.804 111 E CB -0.767 28.939 29.700 0.010 0.000 0.740 111 E HN 0.160 nan 8.360 nan 0.000 0.454 112 I N 0.767 121.339 120.570 0.003 0.000 2.546 112 I HA -0.137 4.032 4.170 -0.002 0.000 0.255 112 I C 1.799 177.901 176.117 -0.026 0.000 1.163 112 I CA 1.103 62.395 61.300 -0.013 0.000 1.457 112 I CB -1.216 36.771 38.000 -0.022 0.000 1.092 112 I HN 0.207 nan 8.210 nan 0.000 0.434 113 E N 1.555 121.739 120.200 -0.028 0.000 2.028 113 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 113 E C 2.357 178.946 176.600 -0.018 0.000 0.988 113 E CA 1.229 57.601 56.400 -0.047 0.000 0.799 113 E CB -0.433 29.242 29.700 -0.041 0.000 0.755 113 E HN 0.516 nan 8.360 nan 0.000 0.447 114 G N 2.032 110.837 108.800 0.008 0.000 2.631 114 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.219 114 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.219 114 G C 1.803 176.716 174.900 0.021 0.000 1.214 114 G CA 1.769 46.882 45.100 0.022 0.000 0.785 114 G HN 0.381 nan 8.290 nan 0.000 0.596 115 A N 0.277 123.108 122.820 0.019 0.000 1.958 115 A HA -0.067 4.252 4.320 -0.002 0.000 0.221 115 A C 2.482 180.098 177.584 0.053 0.000 1.178 115 A CA 1.827 53.883 52.037 0.033 0.000 0.642 115 A CB -0.451 18.563 19.000 0.022 0.000 0.816 115 A HN 0.416 nan 8.150 nan 0.000 0.453 116 L N -1.063 120.170 121.223 0.016 0.000 2.240 116 L HA -0.056 4.283 4.340 -0.002 0.000 0.211 116 L C 2.229 179.061 176.870 -0.063 0.000 1.106 116 L CA 0.750 55.583 54.840 -0.012 0.000 0.793 116 L CB -0.279 41.718 42.059 -0.104 0.000 0.927 116 L HN 0.339 nan 8.230 nan 0.000 0.446 117 E N -0.193 119.995 120.200 -0.020 0.000 2.481 117 E HA -0.082 4.267 4.350 -0.002 0.000 0.195 117 E C -0.489 176.146 176.600 0.059 0.000 1.047 117 E CA 0.283 56.685 56.400 0.005 0.000 0.867 117 E CB 0.092 29.809 29.700 0.027 0.000 0.858 117 E HN 0.371 nan 8.360 nan 0.000 0.513 118 D N 1.084 121.534 120.400 0.084 0.000 3.187 118 D HA -0.158 4.481 4.640 -0.002 0.000 0.244 118 D C 0.331 176.669 176.300 0.063 0.000 1.114 118 D CA 0.435 54.489 54.000 0.090 0.000 0.920 118 D CB -0.856 40.012 40.800 0.114 0.000 0.970 118 D HN 0.271 nan 8.370 nan 0.000 0.418 119 Q N -0.773 119.057 119.800 0.051 0.000 1.842 119 Q HA 0.068 4.407 4.340 -0.002 0.000 0.180 119 Q C 0.368 176.388 176.000 0.034 0.000 0.751 119 Q CA 0.166 55.994 55.803 0.041 0.000 0.861 119 Q CB 1.355 30.117 28.738 0.040 0.000 1.223 119 Q HN 0.343 nan 8.270 nan 0.000 0.401 120 R N 0.840 121.360 120.500 0.033 0.000 2.799 120 R HA 0.657 4.996 4.340 -0.002 0.000 0.270 120 R C -2.714 173.599 176.300 0.022 0.000 1.010 120 R CA -1.600 54.514 56.100 0.022 0.000 0.916 120 R CB 0.570 30.878 30.300 0.014 0.000 1.228 120 R HN -0.124 nan 8.270 nan 0.000 0.469 121 P HA 0.313 nan 4.420 nan 0.000 0.299 121 P C -0.262 177.012 177.300 -0.043 0.000 1.323 121 P CA -0.765 62.338 63.100 0.004 0.000 0.896 121 P CB 1.293 33.003 31.700 0.016 0.000 1.081 122 V N 2.186 122.077 119.914 -0.038 0.000 2.071 122 V HA 0.248 4.368 4.120 -0.002 0.000 0.254 122 V C 0.925 176.855 176.094 -0.273 0.000 1.456 122 V CA -0.397 61.863 62.300 -0.068 0.000 1.383 122 V CB -1.359 30.484 31.823 0.033 0.000 1.433 122 V HN 0.388 nan 8.190 nan 0.000 0.499 123 R N 3.741 123.974 120.500 -0.445 0.000 3.247 123 R HA 0.078 4.417 4.340 -0.002 0.000 0.212 123 R C 1.222 176.845 176.300 -1.129 0.000 1.604 123 R CA -0.156 55.303 56.100 -1.068 0.000 1.279 123 R CB 0.083 29.989 30.300 -0.656 0.000 1.277 123 R HN 0.955 nan 8.270 nan 0.000 0.669 124 W N 1.790 122.465 121.300 -1.042 0.000 2.418 124 W HA -0.158 4.501 4.660 -0.001 0.000 0.292 124 W C 0.795 177.126 176.519 -0.313 0.000 1.213 124 W CA 0.229 57.284 57.345 -0.483 0.000 1.283 124 W CB -0.934 28.389 29.460 -0.228 0.000 1.119 124 W HN 0.473 nan 8.180 nan 0.000 0.542 125 W N 2.030 122.960 121.300 -0.617 0.000 2.331 125 W HA -0.040 4.619 4.660 -0.002 0.000 0.291 125 W C 2.074 178.510 176.519 -0.138 0.000 1.214 125 W CA 1.707 58.765 57.345 -0.478 0.000 1.228 125 W CB -1.437 27.572 29.460 -0.752 0.000 1.135 125 W HN -0.198 nan 8.180 nan 0.000 0.537 126 R N 0.165 120.491 120.500 -0.290 0.000 2.146 126 R HA 0.083 4.422 4.340 -0.002 0.000 0.206 126 R C 2.168 178.441 176.300 -0.045 0.000 1.049 126 R CA 0.956 57.020 56.100 -0.060 0.000 1.029 126 R CB -0.370 29.907 30.300 -0.037 0.000 0.949 126 R HN 0.137 nan 8.270 nan 0.000 0.471 127 V N 1.432 121.283 119.914 -0.106 0.000 2.302 127 V HA -0.156 3.963 4.120 -0.002 0.000 0.243 127 V C 2.271 178.401 176.094 0.059 0.000 1.036 127 V CA 1.319 63.603 62.300 -0.026 0.000 1.020 127 V CB -0.463 31.322 31.823 -0.063 0.000 0.657 127 V HN 0.225 nan 8.190 nan 0.000 0.453 128 L N 0.155 121.438 121.223 0.099 0.000 2.026 128 L HA -0.260 4.079 4.340 -0.002 0.000 0.231 128 L C 0.066 177.049 176.870 0.189 0.000 1.095 128 L CA 2.545 57.475 54.840 0.151 0.000 0.810 128 L CB -2.005 40.173 42.059 0.198 0.000 0.909 128 L HN 0.375 nan 8.230 nan 0.000 0.444 129 P HA -0.055 nan 4.420 nan 0.000 0.220 129 P C 1.869 179.363 177.300 0.324 0.000 1.152 129 P CA 0.754 64.016 63.100 0.271 0.000 0.812 129 P CB 0.135 31.922 31.700 0.145 0.000 0.792 130 V N 0.268 120.285 119.914 0.171 0.000 2.307 130 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 130 V C 2.510 178.717 176.094 0.188 0.000 1.045 130 V CA 1.922 64.306 62.300 0.140 0.000 1.024 130 V CB -0.901 30.959 31.823 0.061 0.000 0.651 130 V HN 0.047 nan 8.190 nan 0.000 0.449 131 K N 0.017 120.506 120.400 0.148 0.000 2.001 131 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 131 K C 1.935 178.635 176.600 0.165 0.000 1.048 131 K CA 1.637 57.984 56.287 0.099 0.000 0.932 131 K CB -0.789 31.723 32.500 0.020 0.000 0.715 131 K HN 0.262 nan 8.250 nan 0.000 0.437 132 F N 0.137 120.115 119.950 0.047 0.000 2.045 132 F HA -0.256 4.270 4.527 -0.002 0.000 0.297 132 F C 1.765 177.558 175.800 -0.012 0.000 1.114 132 F CA 2.024 60.044 58.000 0.034 0.000 1.207 132 F CB -0.560 38.367 39.000 -0.121 0.000 0.964 132 F HN 0.066 nan 8.300 nan 0.000 0.486 133 F N -0.200 120.029 119.950 0.466 0.000 2.367 133 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 133 F C 2.572 178.476 175.800 0.173 0.000 1.094 133 F CA 0.896 59.066 58.000 0.284 0.000 1.409 133 F CB -1.267 37.876 39.000 0.238 0.000 1.064 133 F HN 0.039 nan 8.300 nan 0.000 0.528 134 G N 0.146 109.150 108.800 0.340 0.000 2.446 134 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 134 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 134 G C 2.015 177.003 174.900 0.146 0.000 1.168 134 G CA 0.950 46.179 45.100 0.215 0.000 0.771 134 G HN 0.476 nan 8.290 nan 0.000 0.551 135 G N 0.878 109.789 108.800 0.185 0.000 2.434 135 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.214 135 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.214 135 G C 1.721 176.676 174.900 0.092 0.000 1.202 135 G CA 0.809 46.059 45.100 0.250 0.000 0.788 135 G HN 0.311 nan 8.290 nan 0.000 0.539 136 L N 1.639 122.786 121.223 -0.126 0.000 2.171 136 L HA -0.123 4.216 4.340 -0.002 0.000 0.216 136 L C 2.917 179.679 176.870 -0.180 0.000 1.084 136 L CA 1.962 56.578 54.840 -0.373 0.000 0.771 136 L CB -0.643 41.208 42.059 -0.346 0.000 0.890 136 L HN 0.301 nan 8.230 nan 0.000 0.437 137 G N -1.908 106.839 108.800 -0.088 0.000 2.454 137 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.214 137 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.214 137 G C 1.540 176.452 174.900 0.021 0.000 1.217 137 G CA 1.117 46.185 45.100 -0.053 0.000 0.799 137 G HN 0.439 nan 8.290 nan 0.000 0.538 138 T N 0.504 115.090 114.554 0.053 0.000 2.708 138 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 138 T C 2.293 177.024 174.700 0.052 0.000 1.037 138 T CA 1.148 63.291 62.100 0.071 0.000 1.146 138 T CB -0.288 68.601 68.868 0.035 0.000 0.865 138 T HN -0.010 nan 8.240 nan 0.000 0.435 139 L N 1.953 123.196 121.223 0.033 0.000 2.023 139 L HA 0.299 4.638 4.340 -0.002 0.000 0.205 139 L C 3.065 179.919 176.870 -0.026 0.000 1.073 139 L CA 1.739 56.589 54.840 0.017 0.000 0.745 139 L CB -1.657 40.426 42.059 0.041 0.000 0.900 139 L HN 0.456 nan 8.230 nan 0.000 0.435 140 G N -0.822 107.933 108.800 -0.075 0.000 2.507 140 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.221 140 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.221 140 G C 1.571 176.450 174.900 -0.035 0.000 1.119 140 G CA 0.898 45.958 45.100 -0.068 0.000 0.751 140 G HN 0.534 nan 8.290 nan 0.000 0.574 141 G N -0.350 108.442 108.800 -0.013 0.000 2.484 141 G HA2 0.337 4.296 3.960 -0.002 0.000 0.218 141 G HA3 0.337 4.296 3.960 -0.002 0.000 0.218 141 G C 1.221 176.122 174.900 0.001 0.000 1.130 141 G CA 0.630 45.729 45.100 -0.002 0.000 0.784 141 G HN 1.528 nan 8.290 nan 0.000 0.543 142 G N -0.451 108.356 108.800 0.010 0.000 2.165 142 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.226 142 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.226 142 G C 0.306 175.226 174.900 0.033 0.000 1.035 142 G CA 0.175 45.287 45.100 0.020 0.000 0.744 142 G HN 0.394 nan 8.290 nan 0.000 0.501 143 M N -0.569 119.058 119.600 0.046 0.000 2.163 143 M HA 0.333 4.812 4.480 -0.002 0.000 0.305 143 M C 1.203 177.542 176.300 0.065 0.000 1.166 143 M CA -0.191 55.150 55.300 0.068 0.000 1.132 143 M CB 1.037 33.699 32.600 0.103 0.000 1.413 143 M HN -0.077 nan 8.290 nan 0.000 0.478 144 V N 4.039 124.000 119.914 0.079 0.000 2.008 144 V HA 0.224 4.343 4.120 -0.002 0.000 0.262 144 V C -0.341 175.809 176.094 0.093 0.000 1.580 144 V CA 0.240 62.581 62.300 0.069 0.000 1.515 144 V CB -1.519 30.343 31.823 0.064 0.000 1.474 144 V HN 0.496 nan 8.190 nan 0.000 0.504 145 L N 1.023 122.294 121.223 0.079 0.000 2.424 145 L HA 0.844 5.183 4.340 -0.002 0.000 0.258 145 L C 0.416 177.312 176.870 0.043 0.000 0.995 145 L CA -0.676 54.222 54.840 0.097 0.000 0.821 145 L CB 1.973 44.119 42.059 0.145 0.000 1.383 145 L HN 0.348 nan 8.230 nan 0.000 0.410 146 G N -0.141 108.680 108.800 0.036 0.000 2.412 146 G HA2 0.488 4.447 3.960 -0.002 0.000 0.318 146 G HA3 0.488 4.447 3.960 -0.002 0.000 0.318 146 G C 0.406 175.289 174.900 -0.027 0.000 1.146 146 G CA -0.635 44.459 45.100 -0.010 0.000 0.882 146 G HN 0.753 nan 8.290 nan 0.000 0.501 147 R N 0.393 120.860 120.500 -0.054 0.000 2.152 147 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 147 R C 1.930 178.036 176.300 -0.325 0.000 1.117 147 R CA 1.552 57.577 56.100 -0.124 0.000 0.981 147 R CB -0.082 30.197 30.300 -0.035 0.000 0.870 147 R HN 0.576 nan 8.270 nan 0.000 0.451 148 E N 1.222 121.208 120.200 -0.357 0.000 2.033 148 E HA -0.165 4.184 4.350 -0.002 0.000 0.199 148 E C 2.144 178.543 176.600 -0.334 0.000 1.011 148 E CA 1.523 57.647 56.400 -0.459 0.000 0.815 148 E CB -1.150 28.236 29.700 -0.523 0.000 0.755 148 E HN 0.401 nan 8.360 nan 0.000 0.451 149 G N 2.131 110.807 108.800 -0.207 0.000 2.764 149 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 149 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 149 G C -0.832 173.950 174.900 -0.196 0.000 1.259 149 G CA 1.690 46.720 45.100 -0.117 0.000 0.793 149 G HN 0.295 nan 8.290 nan 0.000 0.633 150 P HA -0.235 nan 4.420 nan 0.000 0.216 150 P C 2.399 179.422 177.300 -0.462 0.000 1.151 150 P CA 3.176 65.998 63.100 -0.463 0.000 0.953 150 P CB -0.703 30.443 31.700 -0.923 0.000 0.789 151 T N -3.627 110.606 114.554 -0.535 0.000 2.915 151 T HA -0.081 4.268 4.350 -0.002 0.000 0.269 151 T C 1.786 176.320 174.700 -0.277 0.000 1.071 151 T CA 1.227 63.075 62.100 -0.421 0.000 1.132 151 T CB -1.365 67.252 68.868 -0.418 0.000 0.878 151 T HN -0.114 nan 8.240 nan 0.000 0.479 152 V N 1.332 121.095 119.914 -0.251 0.000 2.283 152 V HA -0.124 3.995 4.120 -0.002 0.000 0.243 152 V C 2.994 179.019 176.094 -0.114 0.000 1.039 152 V CA 1.744 63.946 62.300 -0.162 0.000 1.016 152 V CB -0.784 30.965 31.823 -0.124 0.000 0.650 152 V HN 0.468 nan 8.190 nan 0.000 0.449 153 Q N -0.569 119.165 119.800 -0.110 0.000 2.061 153 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 153 Q C 2.386 178.342 176.000 -0.073 0.000 0.984 153 Q CA 1.839 57.598 55.803 -0.074 0.000 0.846 153 Q CB -0.119 28.581 28.738 -0.063 0.000 0.902 153 Q HN 0.450 nan 8.270 nan 0.000 0.421 154 I N 0.396 120.905 120.570 -0.101 0.000 2.145 154 I HA -0.260 3.909 4.170 -0.002 0.000 0.244 154 I C 2.351 178.429 176.117 -0.065 0.000 1.075 154 I CA 1.851 63.109 61.300 -0.069 0.000 1.332 154 I CB -1.742 36.200 38.000 -0.097 0.000 1.033 154 I HN 0.353 nan 8.210 nan 0.000 0.410 155 G N 0.249 108.994 108.800 -0.092 0.000 2.446 155 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 155 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 155 G C 1.738 176.593 174.900 -0.075 0.000 1.168 155 G CA 0.975 46.023 45.100 -0.086 0.000 0.771 155 G HN 0.502 nan 8.290 nan 0.000 0.551 156 G N 0.895 109.658 108.800 -0.063 0.000 2.421 156 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 156 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 156 G C 1.760 176.629 174.900 -0.051 0.000 1.171 156 G CA 1.105 46.174 45.100 -0.051 0.000 0.775 156 G HN 0.406 nan 8.290 nan 0.000 0.543 157 N N 0.787 119.465 118.700 -0.035 0.000 2.166 157 N HA -0.074 4.665 4.740 -0.002 0.000 0.186 157 N C 2.107 177.554 175.510 -0.105 0.000 1.019 157 N CA 0.651 53.696 53.050 -0.009 0.000 0.856 157 N CB -0.208 38.311 38.487 0.053 0.000 0.993 157 N HN 0.243 nan 8.380 nan 0.000 0.426 158 I N -0.111 120.394 120.570 -0.109 0.000 2.567 158 I HA -0.078 4.091 4.170 -0.002 0.000 0.257 158 I C 2.099 178.094 176.117 -0.202 0.000 1.184 158 I CA 0.810 62.012 61.300 -0.164 0.000 1.451 158 I CB -1.525 36.409 38.000 -0.111 0.000 1.089 158 I HN 0.077 nan 8.210 nan 0.000 0.441 159 G N 1.018 109.724 108.800 -0.158 0.000 2.473 159 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.212 159 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.212 159 G C 1.750 176.553 174.900 -0.161 0.000 1.211 159 G CA 0.616 45.630 45.100 -0.144 0.000 0.813 159 G HN 0.171 nan 8.290 nan 0.000 0.541 160 R N 0.284 120.709 120.500 -0.125 0.000 2.196 160 R HA -0.220 4.119 4.340 -0.002 0.000 0.244 160 R C 2.503 178.656 176.300 -0.245 0.000 1.121 160 R CA 2.501 58.548 56.100 -0.089 0.000 0.930 160 R CB -1.000 29.319 30.300 0.031 0.000 0.890 160 R HN 0.382 nan 8.270 nan 0.000 0.435 161 M N 0.029 119.206 119.600 -0.705 0.000 2.226 161 M HA -0.246 4.233 4.480 -0.002 0.000 0.257 161 M C 2.153 178.159 176.300 -0.489 0.000 1.070 161 M CA 3.095 57.669 55.300 -1.209 0.000 1.087 161 M CB -0.515 31.111 32.600 -1.623 0.000 1.278 161 M HN 0.250 nan 8.290 nan 0.000 0.426 162 V N -0.301 119.415 119.914 -0.329 0.000 2.453 162 V HA -0.249 3.870 4.120 -0.002 0.000 0.252 162 V C 2.246 178.323 176.094 -0.028 0.000 1.068 162 V CA 1.985 64.197 62.300 -0.148 0.000 1.070 162 V CB -1.563 30.115 31.823 -0.242 0.000 0.664 162 V HN 0.684 nan 8.190 nan 0.000 0.461 163 L N 1.127 122.309 121.223 -0.069 0.000 2.056 163 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 163 L C 2.129 179.059 176.870 0.100 0.000 1.078 163 L CA 2.346 57.191 54.840 0.008 0.000 0.749 163 L CB -1.027 41.022 42.059 -0.017 0.000 0.901 163 L HN 0.269 nan 8.230 nan 0.000 0.433 164 D N 0.385 120.851 120.400 0.110 0.000 2.095 164 D HA -0.180 4.459 4.640 -0.002 0.000 0.192 164 D C 2.234 178.646 176.300 0.186 0.000 0.990 164 D CA 1.725 55.842 54.000 0.195 0.000 0.836 164 D CB -0.311 40.703 40.800 0.357 0.000 0.979 164 D HN 0.272 nan 8.370 nan 0.000 0.447 165 I N -0.043 120.636 120.570 0.181 0.000 2.730 165 I HA -0.237 3.932 4.170 -0.002 0.000 0.266 165 I C 1.320 177.495 176.117 0.097 0.000 1.228 165 I CA 1.155 62.547 61.300 0.154 0.000 1.445 165 I CB -0.903 37.199 38.000 0.170 0.000 1.102 165 I HN 0.002 nan 8.210 nan 0.000 0.464 166 F N -0.368 119.592 119.950 0.018 0.000 2.729 166 F HA 0.302 4.829 4.527 -0.001 0.000 0.315 166 F C 1.029 176.848 175.800 0.031 0.000 1.102 166 F CA -0.482 57.534 58.000 0.026 0.000 1.204 166 F CB 0.217 39.233 39.000 0.026 0.000 1.052 166 F HN -0.186 nan 8.300 nan 0.000 0.551 167 R N 1.740 122.340 120.500 0.167 0.000 3.184 167 R HA -0.200 4.139 4.340 -0.002 0.000 0.242 167 R C -0.817 175.547 176.300 0.107 0.000 0.907 167 R CA 0.081 56.248 56.100 0.113 0.000 0.618 167 R CB -1.923 28.420 30.300 0.070 0.000 1.016 167 R HN 0.291 nan 8.270 nan 0.000 0.469 168 L N 0.622 121.916 121.223 0.118 0.000 2.367 168 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 168 L C 0.793 177.694 176.870 0.052 0.000 1.129 168 L CA 0.390 55.280 54.840 0.083 0.000 0.839 168 L CB 0.789 42.889 42.059 0.070 0.000 1.133 168 L HN 0.097 nan 8.230 nan 0.000 0.453 169 K N 1.764 122.187 120.400 0.039 0.000 2.203 169 K HA 0.764 5.083 4.320 -0.002 0.000 0.251 169 K C -0.298 176.308 176.600 0.010 0.000 0.944 169 K CA -0.246 56.056 56.287 0.025 0.000 0.829 169 K CB 1.867 34.384 32.500 0.029 0.000 1.125 169 K HN 0.767 nan 8.250 nan 0.000 0.430 170 G N 2.400 111.197 108.800 -0.004 0.000 2.697 170 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 170 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 170 G C -0.003 174.864 174.900 -0.056 0.000 1.179 170 G CA -0.578 44.514 45.100 -0.015 0.000 0.765 170 G HN 0.741 nan 8.290 nan 0.000 0.649 171 D N -0.167 120.193 120.400 -0.066 0.000 2.190 171 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 171 D C 1.906 178.089 176.300 -0.195 0.000 0.992 171 D CA 1.639 55.538 54.000 -0.167 0.000 0.854 171 D CB 0.207 40.981 40.800 -0.043 0.000 0.936 171 D HN 0.672 nan 8.370 nan 0.000 0.462 172 E N 0.482 120.654 120.200 -0.047 0.000 2.001 172 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 172 E C 2.126 178.712 176.600 -0.023 0.000 0.994 172 E CA 0.911 57.313 56.400 0.004 0.000 0.815 172 E CB -0.020 29.696 29.700 0.027 0.000 0.770 172 E HN 0.112 nan 8.360 nan 0.000 0.453 173 A N 1.642 124.446 122.820 -0.027 0.000 1.927 173 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 173 A C 2.203 179.756 177.584 -0.052 0.000 1.185 173 A CA 2.018 54.038 52.037 -0.028 0.000 0.639 173 A CB -0.731 18.262 19.000 -0.013 0.000 0.820 173 A HN 0.267 nan 8.150 nan 0.000 0.451 174 R N -1.440 118.995 120.500 -0.109 0.000 2.096 174 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 174 R C 1.991 178.219 176.300 -0.120 0.000 1.127 174 R CA 1.893 57.909 56.100 -0.139 0.000 0.968 174 R CB -0.326 29.851 30.300 -0.206 0.000 0.861 174 R HN 0.819 nan 8.270 nan 0.000 0.440 175 H N -1.486 117.572 119.070 -0.020 0.000 2.294 175 H HA 0.030 4.585 4.556 -0.002 0.000 0.306 175 H C 2.065 177.362 175.328 -0.051 0.000 1.065 175 H CA 1.470 57.493 56.048 -0.041 0.000 1.343 175 H CB -0.100 29.628 29.762 -0.057 0.000 1.396 175 H HN 0.108 nan 8.280 nan 0.000 0.506 176 T N 1.483 116.081 114.554 0.072 0.000 2.570 176 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 176 T C 2.131 176.824 174.700 -0.011 0.000 1.071 176 T CA 1.535 63.643 62.100 0.014 0.000 1.172 176 T CB -0.470 68.399 68.868 0.002 0.000 0.864 176 T HN 0.167 nan 8.240 nan 0.000 0.421 177 L N 0.085 121.293 121.223 -0.025 0.000 2.042 177 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 177 L C 2.534 179.378 176.870 -0.045 0.000 1.076 177 L CA 1.007 55.817 54.840 -0.051 0.000 0.749 177 L CB -0.546 41.471 42.059 -0.070 0.000 0.893 177 L HN 0.242 nan 8.230 nan 0.000 0.432 178 L N -0.187 121.023 121.223 -0.021 0.000 2.141 178 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 178 L C 2.549 179.404 176.870 -0.025 0.000 1.094 178 L CA 1.656 56.485 54.840 -0.018 0.000 0.763 178 L CB -0.397 41.670 42.059 0.014 0.000 0.908 178 L HN 0.135 nan 8.230 nan 0.000 0.437 179 A N -1.219 121.588 122.820 -0.021 0.000 1.854 179 A HA -0.201 4.118 4.320 -0.002 0.000 0.214 179 A C 2.412 179.974 177.584 -0.037 0.000 1.192 179 A CA 1.938 53.951 52.037 -0.041 0.000 0.611 179 A CB -1.407 17.562 19.000 -0.052 0.000 0.832 179 A HN 0.529 nan 8.150 nan 0.000 0.442 180 T N -1.293 113.241 114.554 -0.033 0.000 2.869 180 T HA -0.029 4.320 4.350 -0.002 0.000 0.270 180 T C 1.720 176.396 174.700 -0.040 0.000 1.082 180 T CA 2.124 64.207 62.100 -0.028 0.000 1.123 180 T CB -0.643 68.205 68.868 -0.032 0.000 0.856 180 T HN 0.419 nan 8.240 nan 0.000 0.499 181 G N 0.646 109.415 108.800 -0.052 0.000 2.404 181 G HA2 0.188 4.147 3.960 -0.002 0.000 0.214 181 G HA3 0.188 4.147 3.960 -0.002 0.000 0.214 181 G C 1.987 176.852 174.900 -0.057 0.000 1.189 181 G CA 0.752 45.813 45.100 -0.065 0.000 0.789 181 G HN 0.707 nan 8.290 nan 0.000 0.533 182 A N 1.382 124.174 122.820 -0.045 0.000 1.865 182 A HA 0.183 4.502 4.320 -0.002 0.000 0.217 182 A C 2.836 180.412 177.584 -0.013 0.000 1.191 182 A CA 2.569 54.586 52.037 -0.033 0.000 0.623 182 A CB -1.078 17.907 19.000 -0.025 0.000 0.826 182 A HN 0.884 nan 8.150 nan 0.000 0.444 183 A N 0.054 122.877 122.820 0.005 0.000 1.852 183 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 183 A C 2.571 180.147 177.584 -0.014 0.000 1.215 183 A CA 3.084 55.138 52.037 0.029 0.000 0.641 183 A CB -1.468 17.554 19.000 0.036 0.000 0.838 183 A HN 1.400 nan 8.150 nan 0.000 0.450 184 A N -1.221 121.581 122.820 -0.030 0.000 2.042 184 A HA 0.027 4.346 4.320 -0.002 0.000 0.222 184 A C 2.240 179.771 177.584 -0.089 0.000 1.167 184 A CA 2.192 54.198 52.037 -0.052 0.000 0.649 184 A CB -1.199 17.770 19.000 -0.052 0.000 0.809 184 A HN 1.001 nan 8.150 nan 0.000 0.457 185 G N -1.443 107.293 108.800 -0.107 0.000 2.683 185 G HA2 0.180 4.139 3.960 -0.002 0.000 0.213 185 G HA3 0.180 4.139 3.960 -0.002 0.000 0.213 185 G C 1.302 176.062 174.900 -0.234 0.000 1.142 185 G CA 0.754 45.757 45.100 -0.161 0.000 0.793 185 G HN 0.428 nan 8.290 nan 0.000 0.534 186 L N 1.178 122.282 121.223 -0.198 0.000 2.068 186 L HA 0.378 4.717 4.340 -0.002 0.000 0.204 186 L C 2.981 179.700 176.870 -0.252 0.000 1.076 186 L CA 1.823 56.498 54.840 -0.276 0.000 0.753 186 L CB -0.687 41.273 42.059 -0.165 0.000 0.910 186 L HN 0.176 nan 8.230 nan 0.000 0.439 187 A N 0.216 122.950 122.820 -0.142 0.000 1.848 187 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 187 A C 2.413 179.853 177.584 -0.240 0.000 1.220 187 A CA 2.666 54.624 52.037 -0.131 0.000 0.645 187 A CB -1.619 17.330 19.000 -0.086 0.000 0.842 187 A HN 0.584 nan 8.150 nan 0.000 0.451 188 A N -0.898 121.782 122.820 -0.234 0.000 2.131 188 A HA 0.165 4.484 4.320 -0.002 0.000 0.220 188 A C 2.246 179.584 177.584 -0.409 0.000 1.158 188 A CA 2.029 53.886 52.037 -0.300 0.000 0.665 188 A CB -0.824 18.115 19.000 -0.102 0.000 0.795 188 A HN 1.270 nan 8.150 nan 0.000 0.460 189 A N -2.273 120.281 122.820 -0.443 0.000 2.119 189 A HA 0.358 4.677 4.320 -0.002 0.000 0.216 189 A C 1.264 178.488 177.584 -0.599 0.000 1.152 189 A CA 0.832 52.510 52.037 -0.598 0.000 0.708 189 A CB -0.278 18.186 19.000 -0.894 0.000 0.805 189 A HN 0.570 nan 8.150 nan 0.000 0.460 190 F N -2.225 117.600 119.950 -0.209 0.000 2.936 190 F HA 0.207 4.732 4.527 -0.002 0.000 0.334 190 F C 0.635 176.270 175.800 -0.274 0.000 1.170 190 F CA -0.375 57.529 58.000 -0.161 0.000 1.104 190 F CB 0.467 39.413 39.000 -0.090 0.000 1.216 190 F HN 0.164 nan 8.300 nan 0.000 0.518 191 N N 2.536 121.012 118.700 -0.374 0.000 2.699 191 N HA -0.241 4.498 4.740 -0.002 0.000 0.256 191 N C -0.425 175.004 175.510 -0.135 0.000 0.993 191 N CA 0.781 53.589 53.050 -0.404 0.000 0.759 191 N CB -0.681 37.664 38.487 -0.237 0.000 0.906 191 N HN 0.416 nan 8.380 nan 0.000 0.541 192 A N 0.418 123.186 122.820 -0.086 0.000 3.253 192 A HA 0.440 4.759 4.320 -0.002 0.000 0.290 192 A C -0.997 176.580 177.584 -0.012 0.000 0.950 192 A CA -0.571 51.456 52.037 -0.017 0.000 0.986 192 A CB 0.816 19.848 19.000 0.054 0.000 1.104 192 A HN 0.243 nan 8.150 nan 0.000 0.481 193 P HA -0.297 nan 4.420 nan 0.000 0.218 193 P C 1.713 179.035 177.300 0.037 0.000 1.165 193 P CA 1.344 64.428 63.100 -0.027 0.000 0.922 193 P CB 0.002 31.655 31.700 -0.079 0.000 0.794 194 L N -0.683 120.565 121.223 0.042 0.000 1.978 194 L HA -0.256 4.083 4.340 -0.002 0.000 0.218 194 L C 2.768 179.693 176.870 0.091 0.000 1.075 194 L CA 2.147 57.041 54.840 0.090 0.000 0.767 194 L CB -1.594 40.496 42.059 0.052 0.000 0.890 194 L HN -0.023 nan 8.230 nan 0.000 0.434 195 A N 0.147 123.006 122.820 0.065 0.000 2.042 195 A HA -0.180 4.139 4.320 -0.002 0.000 0.222 195 A C 2.309 179.961 177.584 0.113 0.000 1.167 195 A CA 1.972 54.055 52.037 0.077 0.000 0.649 195 A CB -1.199 17.838 19.000 0.062 0.000 0.809 195 A HN 0.537 nan 8.150 nan 0.000 0.457 196 G N 0.144 109.004 108.800 0.100 0.000 2.496 196 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.214 196 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.214 196 G C 1.402 176.391 174.900 0.148 0.000 1.234 196 G CA 0.925 46.091 45.100 0.111 0.000 0.807 196 G HN 0.330 nan 8.290 nan 0.000 0.543 197 I N 1.062 121.721 120.570 0.149 0.000 2.151 197 I HA -0.133 4.036 4.170 -0.002 0.000 0.243 197 I C 2.784 178.947 176.117 0.077 0.000 1.080 197 I CA 0.843 62.214 61.300 0.119 0.000 1.339 197 I CB -1.232 36.866 38.000 0.163 0.000 1.039 197 I HN 0.068 nan 8.210 nan 0.000 0.409 198 L N -0.129 121.156 121.223 0.103 0.000 2.042 198 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 198 L C 2.583 179.548 176.870 0.159 0.000 1.076 198 L CA 1.892 56.790 54.840 0.097 0.000 0.749 198 L CB -1.208 40.910 42.059 0.099 0.000 0.893 198 L HN 0.169 nan 8.230 nan 0.000 0.432 199 F N 0.440 120.398 119.950 0.013 0.000 2.161 199 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 199 F C 2.286 178.077 175.800 -0.014 0.000 1.089 199 F CA 1.032 59.041 58.000 0.014 0.000 1.282 199 F CB -0.304 38.699 39.000 0.004 0.000 1.010 199 F HN -0.018 nan 8.300 nan 0.000 0.485 200 I N 0.612 121.152 120.570 -0.049 0.000 2.090 200 I HA -0.283 3.886 4.170 -0.002 0.000 0.236 200 I C 2.386 178.399 176.117 -0.175 0.000 1.064 200 I CA 1.789 62.986 61.300 -0.172 0.000 1.324 200 I CB -1.079 36.864 38.000 -0.094 0.000 1.044 200 I HN 0.190 nan 8.210 nan 0.000 0.399 201 I N -1.475 119.030 120.570 -0.108 0.000 2.394 201 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 201 I C 2.182 178.232 176.117 -0.112 0.000 1.136 201 I CA 1.497 62.729 61.300 -0.114 0.000 1.425 201 I CB -1.136 36.809 38.000 -0.092 0.000 1.079 201 I HN 0.290 nan 8.210 nan 0.000 0.425 202 E N 0.681 120.836 120.200 -0.075 0.000 2.016 202 E HA -0.243 4.106 4.350 -0.002 0.000 0.190 202 E C 1.958 178.496 176.600 -0.103 0.000 0.985 202 E CA 1.668 58.038 56.400 -0.050 0.000 0.802 202 E CB 0.225 29.950 29.700 0.042 0.000 0.762 202 E HN 0.707 nan 8.360 nan 0.000 0.448 203 E N -1.427 118.662 120.200 -0.186 0.000 2.441 203 E HA 0.049 4.398 4.350 -0.002 0.000 0.212 203 E C 1.822 178.193 176.600 -0.382 0.000 0.840 203 E CA 0.118 56.368 56.400 -0.250 0.000 1.143 203 E CB 0.133 29.773 29.700 -0.099 0.000 1.153 203 E HN 0.043 nan 8.360 nan 0.000 0.539 204 M N 1.415 120.708 119.600 -0.512 0.000 2.216 204 M HA 0.130 4.609 4.480 -0.002 0.000 0.264 204 M C 1.154 177.280 176.300 -0.289 0.000 1.080 204 M CA 0.668 55.705 55.300 -0.439 0.000 1.153 204 M CB -0.747 31.564 32.600 -0.481 0.000 1.356 204 M HN 0.092 nan 8.290 nan 0.000 0.432 205 R N 2.545 122.883 120.500 -0.271 0.000 2.758 205 R HA 0.050 4.389 4.340 -0.002 0.000 0.263 205 R C -2.365 173.775 176.300 -0.267 0.000 1.010 205 R CA -1.013 54.935 56.100 -0.253 0.000 1.114 205 R CB -1.153 29.001 30.300 -0.243 0.000 0.985 205 R HN 0.007 nan 8.270 nan 0.000 0.439 206 P HA -0.121 nan 4.420 nan 0.000 0.249 206 P C -0.476 176.610 177.300 -0.357 0.000 1.140 206 P CA 0.625 63.580 63.100 -0.240 0.000 0.803 206 P CB 0.393 31.968 31.700 -0.209 0.000 0.745 207 Q N 1.865 121.272 119.800 -0.655 0.000 2.369 207 Q HA -0.014 4.325 4.340 -0.002 0.000 0.206 207 Q C 0.731 176.146 176.000 -0.974 0.000 0.963 207 Q CA 1.568 56.769 55.803 -1.004 0.000 0.894 207 Q CB -0.207 27.724 28.738 -1.345 0.000 0.965 207 Q HN 0.514 nan 8.270 nan 0.000 0.475 208 F N -1.603 118.330 119.950 -0.029 0.000 2.778 208 F HA 0.285 4.812 4.527 -0.001 0.000 0.314 208 F C 0.695 176.498 175.800 0.005 0.000 1.073 208 F CA -0.662 57.332 58.000 -0.009 0.000 1.218 208 F CB 0.264 39.262 39.000 -0.004 0.000 1.037 208 F HN -0.174 nan 8.300 nan 0.000 0.594 209 R N -0.061 120.518 120.500 0.132 0.000 2.787 209 R HA 0.380 4.719 4.340 -0.002 0.000 0.271 209 R C -0.940 175.399 176.300 0.064 0.000 0.993 209 R CA -0.789 55.376 56.100 0.109 0.000 0.993 209 R CB 0.851 31.216 30.300 0.109 0.000 1.155 209 R HN 0.099 nan 8.270 nan 0.000 0.486 210 Y N 1.563 121.858 120.300 -0.009 0.000 2.497 210 Y HA 0.167 4.716 4.550 -0.002 0.000 0.334 210 Y C -0.957 174.920 175.900 -0.039 0.000 1.199 210 Y CA 0.796 58.880 58.100 -0.026 0.000 1.425 210 Y CB 0.928 39.382 38.460 -0.011 0.000 1.291 210 Y HN 0.731 nan 8.280 nan 0.000 0.562 211 T N 6.111 120.083 114.554 -0.970 0.000 2.906 211 T HA 0.452 4.801 4.350 -0.002 0.000 0.295 211 T C -1.027 173.123 174.700 -0.917 0.000 1.075 211 T CA -0.958 60.706 62.100 -0.726 0.000 1.005 211 T CB 1.460 70.032 68.868 -0.494 0.000 1.136 211 T HN 0.443 nan 8.240 nan 0.000 0.498 212 L N 2.040 123.065 121.223 -0.331 0.000 2.556 212 L HA 0.400 4.739 4.340 -0.002 0.000 0.245 212 L C -0.656 176.180 176.870 -0.057 0.000 1.174 212 L CA -0.410 54.354 54.840 -0.127 0.000 1.117 212 L CB -0.737 41.383 42.059 0.102 0.000 1.409 212 L HN 0.472 nan 8.230 nan 0.000 0.411 213 I N 0.128 120.617 120.570 -0.135 0.000 2.304 213 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 213 I C 0.922 177.002 176.117 -0.062 0.000 1.018 213 I CA -0.475 60.780 61.300 -0.075 0.000 1.260 213 I CB 1.241 39.174 38.000 -0.112 0.000 1.390 213 I HN 0.366 nan 8.210 nan 0.000 0.475 214 S N 6.643 122.326 115.700 -0.029 0.000 2.481 214 S HA 0.168 4.637 4.470 -0.002 0.000 0.282 214 S C 1.502 176.073 174.600 -0.048 0.000 1.243 214 S CA -0.614 57.569 58.200 -0.028 0.000 1.078 214 S CB 0.215 63.411 63.200 -0.007 0.000 0.916 214 S HN 0.380 nan 8.310 nan 0.000 0.495 215 I N 4.670 125.195 120.570 -0.075 0.000 2.500 215 I HA 0.012 4.181 4.170 -0.002 0.000 0.252 215 I C 2.193 178.235 176.117 -0.125 0.000 1.142 215 I CA 0.843 62.068 61.300 -0.125 0.000 1.451 215 I CB -1.506 36.385 38.000 -0.182 0.000 1.093 215 I HN 0.681 nan 8.210 nan 0.000 0.430 216 K N 1.665 122.021 120.400 -0.073 0.000 2.281 216 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 216 K C 2.057 178.690 176.600 0.056 0.000 1.046 216 K CA 1.365 57.649 56.287 -0.005 0.000 0.938 216 K CB 0.149 32.655 32.500 0.010 0.000 0.737 216 K HN 0.385 nan 8.250 nan 0.000 0.458 217 A N 0.278 123.114 122.820 0.027 0.000 1.878 217 A HA -0.024 4.296 4.320 -0.002 0.000 0.213 217 A C 2.122 179.735 177.584 0.049 0.000 1.192 217 A CA 0.821 52.877 52.037 0.032 0.000 0.619 217 A CB -0.427 18.576 19.000 0.005 0.000 0.837 217 A HN 0.102 nan 8.150 nan 0.000 0.446 218 V N -0.426 119.510 119.914 0.037 0.000 2.313 218 V HA -0.321 3.798 4.120 -0.002 0.000 0.253 218 V C 2.334 178.536 176.094 0.181 0.000 1.070 218 V CA 2.346 64.682 62.300 0.060 0.000 1.057 218 V CB -1.095 30.739 31.823 0.018 0.000 0.653 218 V HN 0.509 nan 8.190 nan 0.000 0.450 219 F N 0.221 120.154 119.950 -0.028 0.000 2.069 219 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 219 F C 2.252 178.035 175.800 -0.029 0.000 1.113 219 F CA 1.443 59.427 58.000 -0.025 0.000 1.214 219 F CB -0.816 38.172 39.000 -0.020 0.000 0.978 219 F HN 0.119 nan 8.300 nan 0.000 0.474 220 I N -0.826 119.825 120.570 0.135 0.000 2.208 220 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 220 I C 2.719 178.826 176.117 -0.016 0.000 1.097 220 I CA 1.483 62.799 61.300 0.027 0.000 1.363 220 I CB -1.389 36.621 38.000 0.017 0.000 1.051 220 I HN 0.145 nan 8.210 nan 0.000 0.413 221 G N 0.715 109.511 108.800 -0.008 0.000 2.402 221 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 221 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 221 G C 1.730 176.612 174.900 -0.031 0.000 1.162 221 G CA 0.690 45.768 45.100 -0.036 0.000 0.777 221 G HN 0.247 nan 8.290 nan 0.000 0.539 222 V N 1.255 121.167 119.914 -0.003 0.000 2.490 222 V HA -0.117 4.002 4.120 -0.002 0.000 0.250 222 V C 2.738 178.789 176.094 -0.072 0.000 1.061 222 V CA 0.897 63.186 62.300 -0.018 0.000 1.064 222 V CB -0.238 31.610 31.823 0.042 0.000 0.670 222 V HN 0.264 nan 8.190 nan 0.000 0.461 223 I N -0.652 119.855 120.570 -0.104 0.000 2.133 223 I HA -0.171 3.998 4.170 -0.002 0.000 0.238 223 I C 2.463 178.542 176.117 -0.064 0.000 1.074 223 I CA 1.710 62.939 61.300 -0.118 0.000 1.342 223 I CB -0.986 36.926 38.000 -0.147 0.000 1.053 223 I HN 0.267 nan 8.210 nan 0.000 0.404 224 M N 0.023 119.591 119.600 -0.053 0.000 2.149 224 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 224 M C 2.502 178.794 176.300 -0.015 0.000 1.064 224 M CA 1.461 56.739 55.300 -0.036 0.000 1.102 224 M CB -1.628 30.941 32.600 -0.052 0.000 1.369 224 M HN 0.252 nan 8.290 nan 0.000 0.408 225 S N -0.056 115.631 115.700 -0.022 0.000 2.368 225 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 225 S C 1.922 176.544 174.600 0.036 0.000 1.030 225 S CA 2.024 60.220 58.200 -0.006 0.000 0.999 225 S CB -0.148 63.032 63.200 -0.033 0.000 0.844 225 S HN 0.527 nan 8.310 nan 0.000 0.459 226 T N 2.424 116.989 114.554 0.018 0.000 2.812 226 T HA 0.129 4.478 4.350 -0.002 0.000 0.264 226 T C 1.741 176.507 174.700 0.110 0.000 1.042 226 T CA 1.354 63.487 62.100 0.056 0.000 1.140 226 T CB -0.378 68.487 68.868 -0.006 0.000 0.870 226 T HN 0.435 nan 8.240 nan 0.000 0.445 227 I N 0.988 121.588 120.570 0.050 0.000 2.248 227 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 227 I C 2.408 178.579 176.117 0.091 0.000 1.107 227 I CA 0.941 62.266 61.300 0.042 0.000 1.373 227 I CB -0.439 37.563 38.000 0.003 0.000 1.055 227 I HN 0.193 nan 8.210 nan 0.000 0.418 228 M N -0.275 119.402 119.600 0.129 0.000 2.099 228 M HA -0.220 4.259 4.480 -0.002 0.000 0.262 228 M C 2.470 178.950 176.300 0.299 0.000 1.067 228 M CA 1.806 57.235 55.300 0.214 0.000 1.124 228 M CB -1.478 31.206 32.600 0.140 0.000 1.353 228 M HN 0.258 nan 8.290 nan 0.000 0.410 229 Y N 1.054 121.426 120.300 0.119 0.000 2.224 229 Y HA -0.188 4.360 4.550 -0.002 0.000 0.289 229 Y C 2.398 178.397 175.900 0.164 0.000 1.146 229 Y CA 1.644 59.817 58.100 0.121 0.000 1.182 229 Y CB -0.002 38.489 38.460 0.053 0.000 0.983 229 Y HN 0.072 nan 8.280 nan 0.000 0.524 230 R N 0.500 121.107 120.500 0.178 0.000 2.055 230 R HA -0.109 4.230 4.340 -0.002 0.000 0.228 230 R C 2.342 178.636 176.300 -0.009 0.000 1.143 230 R CA 1.731 57.873 56.100 0.071 0.000 0.945 230 R CB -1.124 29.210 30.300 0.057 0.000 0.841 230 R HN 0.455 nan 8.270 nan 0.000 0.429 231 I N 0.325 120.871 120.570 -0.041 0.000 2.358 231 I HA -0.314 3.855 4.170 -0.002 0.000 0.257 231 I C 1.469 177.430 176.117 -0.259 0.000 1.123 231 I CA 1.684 62.857 61.300 -0.211 0.000 1.393 231 I CB -0.160 37.714 38.000 -0.211 0.000 1.073 231 I HN 0.061 nan 8.210 nan 0.000 0.437 232 F N -1.247 118.702 119.950 -0.002 0.000 2.680 232 F HA 0.159 4.686 4.527 -0.001 0.000 0.290 232 F C 1.608 177.352 175.800 -0.092 0.000 1.114 232 F CA 0.117 58.102 58.000 -0.024 0.000 1.333 232 F CB -0.023 38.935 39.000 -0.071 0.000 1.091 232 F HN -0.071 nan 8.300 nan 0.000 0.606 233 N N -0.622 118.040 118.700 -0.064 0.000 2.200 233 N HA 0.058 4.797 4.740 -0.002 0.000 0.224 233 N C -0.101 175.313 175.510 -0.160 0.000 1.179 233 N CA -0.060 52.822 53.050 -0.280 0.000 0.877 233 N CB -0.304 37.666 38.487 -0.861 0.000 1.072 233 N HN 0.429 nan 8.380 nan 0.000 0.519 234 H N -0.120 118.867 119.070 -0.138 0.000 2.639 234 H HA 0.281 4.836 4.556 -0.002 0.000 0.373 234 H C 0.309 175.615 175.328 -0.037 0.000 1.372 234 H CA -0.105 55.907 56.048 -0.061 0.000 1.448 234 H CB 0.587 30.320 29.762 -0.050 0.000 1.544 234 H HN -0.174 nan 8.280 nan 0.000 0.615 235 E N -2.384 117.795 120.200 -0.035 0.000 3.801 235 E HA -0.175 4.175 4.350 -0.002 0.000 0.319 235 E C -0.804 175.763 176.600 -0.055 0.000 0.784 235 E CA 1.053 57.407 56.400 -0.077 0.000 1.183 235 E CB -2.409 27.175 29.700 -0.193 0.000 1.601 235 E HN 0.552 nan 8.360 nan 0.000 0.441 236 V N -3.256 116.642 119.914 -0.026 0.000 2.817 236 V HA 0.862 4.981 4.120 -0.002 0.000 0.303 236 V C 0.001 176.115 176.094 0.034 0.000 1.151 236 V CA -0.655 61.644 62.300 -0.002 0.000 0.929 236 V CB 2.068 33.885 31.823 -0.010 0.000 1.030 236 V HN 0.283 nan 8.190 nan 0.000 0.427 237 A N 3.197 126.033 122.820 0.027 0.000 2.271 237 A HA 0.854 5.173 4.320 -0.002 0.000 0.288 237 A C 0.800 178.392 177.584 0.013 0.000 1.094 237 A CA -0.661 51.393 52.037 0.027 0.000 0.828 237 A CB 0.836 19.832 19.000 -0.007 0.000 1.091 237 A HN 1.062 nan 8.150 nan 0.000 0.493 238 L N 0.252 121.461 121.223 -0.024 0.000 2.131 238 L HA 0.111 4.450 4.340 -0.002 0.000 0.206 238 L C -0.012 176.736 176.870 -0.202 0.000 1.087 238 L CA 0.726 55.506 54.840 -0.100 0.000 0.767 238 L CB -0.358 41.566 42.059 -0.225 0.000 0.917 238 L HN 0.433 nan 8.230 nan 0.000 0.441 239 I N -0.006 120.428 120.570 -0.226 0.000 2.465 239 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 239 I C -1.147 174.913 176.117 -0.095 0.000 1.014 239 I CA -0.320 60.875 61.300 -0.175 0.000 1.093 239 I CB 1.655 39.511 38.000 -0.241 0.000 1.267 239 I HN -0.079 nan 8.210 nan 0.000 0.431 240 D N 5.638 126.004 120.400 -0.057 0.000 2.440 240 D HA 0.326 4.965 4.640 -0.002 0.000 0.252 240 D C 0.545 176.824 176.300 -0.034 0.000 1.180 240 D CA -0.195 53.782 54.000 -0.040 0.000 0.894 240 D CB 1.596 42.382 40.800 -0.025 0.000 1.111 240 D HN 0.293 nan 8.370 nan 0.000 0.544 241 V N 1.292 121.183 119.914 -0.038 0.000 3.660 241 V HA 0.518 4.637 4.120 -0.002 0.000 0.276 241 V C 1.248 177.324 176.094 -0.029 0.000 1.317 241 V CA 0.335 62.615 62.300 -0.033 0.000 1.097 241 V CB -0.543 31.257 31.823 -0.039 0.000 0.863 241 V HN 0.663 nan 8.190 nan 0.000 0.438 242 G N 1.423 110.206 108.800 -0.028 0.000 2.796 242 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.226 242 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.226 242 G C -0.405 174.479 174.900 -0.026 0.000 1.381 242 G CA 0.081 45.167 45.100 -0.024 0.000 0.867 242 G HN 0.712 nan 8.290 nan 0.000 0.552 243 K N 0.417 120.804 120.400 -0.023 0.000 2.273 243 K HA 0.585 4.904 4.320 -0.002 0.000 0.287 243 K C 0.894 177.477 176.600 -0.028 0.000 1.089 243 K CA -0.343 55.928 56.287 -0.025 0.000 0.909 243 K CB -0.123 32.365 32.500 -0.019 0.000 1.123 243 K HN 0.502 nan 8.250 nan 0.000 0.473 244 L N 2.241 123.441 121.223 -0.039 0.000 2.479 244 L HA 0.292 4.631 4.340 -0.002 0.000 0.249 244 L C 1.021 177.864 176.870 -0.046 0.000 1.178 244 L CA -0.611 54.205 54.840 -0.041 0.000 0.811 244 L CB 0.923 42.949 42.059 -0.054 0.000 1.187 244 L HN 0.815 nan 8.230 nan 0.000 0.480 245 S N -0.712 114.964 115.700 -0.041 0.000 2.625 245 S HA 0.183 4.652 4.470 -0.002 0.000 0.258 245 S C -0.556 174.003 174.600 -0.069 0.000 1.256 245 S CA -0.670 57.507 58.200 -0.039 0.000 0.983 245 S CB 0.842 64.034 63.200 -0.013 0.000 1.032 245 S HN 0.543 nan 8.310 nan 0.000 0.572 246 D N -0.257 120.105 120.400 -0.064 0.000 2.616 246 D HA 0.708 5.347 4.640 -0.002 0.000 0.260 246 D C -0.980 175.263 176.300 -0.094 0.000 1.158 246 D CA -0.506 53.437 54.000 -0.095 0.000 1.085 246 D CB 0.917 41.666 40.800 -0.084 0.000 1.222 246 D HN 0.807 nan 8.370 nan 0.000 0.626 247 A N 0.637 123.386 122.820 -0.118 0.000 2.360 247 A HA 0.586 4.905 4.320 -0.002 0.000 0.309 247 A C -2.473 175.078 177.584 -0.056 0.000 1.311 247 A CA -1.267 50.708 52.037 -0.104 0.000 0.805 247 A CB 0.052 18.924 19.000 -0.214 0.000 1.144 247 A HN 0.274 nan 8.150 nan 0.000 0.486 248 P HA 0.064 nan 4.420 nan 0.000 0.265 248 P C 1.245 178.571 177.300 0.043 0.000 1.193 248 P CA -0.224 62.898 63.100 0.037 0.000 0.765 248 P CB 0.563 32.322 31.700 0.099 0.000 0.823 249 L N 1.910 123.160 121.223 0.046 0.000 2.034 249 L HA -0.264 4.075 4.340 -0.002 0.000 0.217 249 L C 1.833 178.772 176.870 0.116 0.000 1.077 249 L CA 2.018 56.893 54.840 0.059 0.000 0.769 249 L CB -0.829 41.260 42.059 0.050 0.000 0.890 249 L HN 0.572 nan 8.230 nan 0.000 0.435 250 N N -1.625 117.175 118.700 0.167 0.000 2.567 250 N HA -0.120 4.619 4.740 -0.002 0.000 0.195 250 N C 1.124 176.804 175.510 0.283 0.000 1.242 250 N CA 0.927 54.143 53.050 0.278 0.000 0.884 250 N CB -0.126 38.575 38.487 0.356 0.000 1.007 250 N HN 0.121 nan 8.380 nan 0.000 0.450 251 T N -0.066 114.523 114.554 0.058 0.000 2.971 251 T HA 0.322 4.671 4.350 -0.002 0.000 0.252 251 T C 1.637 176.267 174.700 -0.117 0.000 1.022 251 T CA -0.346 61.591 62.100 -0.271 0.000 0.980 251 T CB 0.168 68.847 68.868 -0.315 0.000 1.044 251 T HN 0.070 nan 8.240 nan 0.000 0.501 252 L N 1.415 122.703 121.223 0.110 0.000 2.021 252 L HA -0.167 4.172 4.340 -0.002 0.000 0.215 252 L C 2.789 179.743 176.870 0.140 0.000 1.074 252 L CA 1.981 56.928 54.840 0.179 0.000 0.760 252 L CB -0.809 41.320 42.059 0.117 0.000 0.889 252 L HN 0.580 nan 8.230 nan 0.000 0.433 253 W N 0.459 121.765 121.300 0.009 0.000 2.331 253 W HA -0.221 4.438 4.660 -0.002 0.000 0.291 253 W C 1.839 178.349 176.519 -0.014 0.000 1.214 253 W CA 0.817 58.166 57.345 0.007 0.000 1.228 253 W CB -1.347 28.115 29.460 0.004 0.000 1.135 253 W HN 0.179 nan 8.180 nan 0.000 0.537 254 L N 0.008 120.597 121.223 -1.056 0.000 2.127 254 L HA -0.250 4.089 4.340 -0.002 0.000 0.211 254 L C 2.515 179.030 176.870 -0.593 0.000 1.089 254 L CA 1.871 56.131 54.840 -0.966 0.000 0.757 254 L CB -0.961 40.462 42.059 -1.059 0.000 0.899 254 L HN -0.045 nan 8.230 nan 0.000 0.434 255 Y N -1.387 118.767 120.300 -0.244 0.000 2.457 255 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 255 Y C 2.146 177.939 175.900 -0.178 0.000 1.125 255 Y CA 0.159 58.125 58.100 -0.222 0.000 1.254 255 Y CB -0.056 38.287 38.460 -0.195 0.000 1.012 255 Y HN 0.076 nan 8.280 nan 0.000 0.555 256 L N -0.176 121.061 121.223 0.023 0.000 2.044 256 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 256 L C 2.055 178.945 176.870 0.033 0.000 1.075 256 L CA 1.500 56.368 54.840 0.046 0.000 0.747 256 L CB -0.775 41.349 42.059 0.109 0.000 0.903 256 L HN 0.111 nan 8.230 nan 0.000 0.435 257 I N -0.523 120.066 120.570 0.031 0.000 2.151 257 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 257 I C 2.546 178.688 176.117 0.041 0.000 1.080 257 I CA 1.393 62.756 61.300 0.105 0.000 1.339 257 I CB -1.168 36.954 38.000 0.203 0.000 1.039 257 I HN 0.340 nan 8.210 nan 0.000 0.409 258 L N 1.400 122.399 121.223 -0.373 0.000 2.013 258 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 258 L C 2.460 179.297 176.870 -0.055 0.000 1.073 258 L CA 2.420 56.925 54.840 -0.558 0.000 0.753 258 L CB -1.360 40.173 42.059 -0.877 0.000 0.890 258 L HN 0.252 nan 8.230 nan 0.000 0.432 259 G N -0.677 108.101 108.800 -0.036 0.000 2.422 259 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 259 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 259 G C 1.614 176.569 174.900 0.091 0.000 1.146 259 G CA 1.154 46.271 45.100 0.028 0.000 0.769 259 G HN 0.509 nan 8.290 nan 0.000 0.547 260 I N 0.610 121.233 120.570 0.089 0.000 2.252 260 I HA -0.115 4.054 4.170 -0.002 0.000 0.245 260 I C 2.549 178.740 176.117 0.123 0.000 1.102 260 I CA 0.366 61.730 61.300 0.108 0.000 1.385 260 I CB -0.197 37.871 38.000 0.113 0.000 1.064 260 I HN 0.048 nan 8.210 nan 0.000 0.414 261 I N 0.705 121.353 120.570 0.128 0.000 2.099 261 I HA -0.311 3.858 4.170 -0.002 0.000 0.239 261 I C 2.605 178.766 176.117 0.073 0.000 1.066 261 I CA 2.063 63.413 61.300 0.083 0.000 1.324 261 I CB -1.140 36.894 38.000 0.058 0.000 1.037 261 I HN 0.118 nan 8.210 nan 0.000 0.401 262 F N 1.223 121.178 119.950 0.008 0.000 2.065 262 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 262 F C 2.657 178.508 175.800 0.084 0.000 1.112 262 F CA 2.023 60.048 58.000 0.042 0.000 1.212 262 F CB -1.161 37.830 39.000 -0.016 0.000 0.975 262 F HN 0.132 nan 8.300 nan 0.000 0.476 263 G N 0.024 108.957 108.800 0.222 0.000 2.462 263 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 263 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 263 G C 1.501 176.457 174.900 0.093 0.000 1.121 263 G CA 1.268 46.440 45.100 0.120 0.000 0.758 263 G HN 0.504 nan 8.290 nan 0.000 0.559 264 I N -2.681 117.955 120.570 0.110 0.000 2.406 264 I HA 0.265 4.434 4.170 -0.002 0.000 0.249 264 I C 2.285 178.450 176.117 0.081 0.000 1.122 264 I CA 0.658 62.011 61.300 0.089 0.000 1.431 264 I CB -0.530 37.526 38.000 0.093 0.000 1.087 264 I HN 0.030 nan 8.210 nan 0.000 0.424 265 F N 2.189 122.107 119.950 -0.054 0.000 2.456 265 F HA 0.282 4.808 4.527 -0.002 0.000 0.298 265 F C 2.203 177.948 175.800 -0.092 0.000 1.104 265 F CA 0.786 58.720 58.000 -0.110 0.000 1.435 265 F CB -0.496 38.404 39.000 -0.168 0.000 1.078 265 F HN 0.112 nan 8.300 nan 0.000 0.546 266 G N 1.315 110.121 108.800 0.010 0.000 2.491 266 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.218 266 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.218 266 G C -0.699 174.130 174.900 -0.119 0.000 1.180 266 G CA 1.031 46.120 45.100 -0.019 0.000 0.774 266 G HN 0.302 nan 8.290 nan 0.000 0.562 267 P HA -0.048 nan 4.420 nan 0.000 0.215 267 P C 2.020 179.175 177.300 -0.243 0.000 1.157 267 P CA 0.599 63.625 63.100 -0.123 0.000 0.863 267 P CB -0.039 31.624 31.700 -0.062 0.000 0.787 268 I N -1.439 118.915 120.570 -0.361 0.000 2.181 268 I HA -0.269 3.901 4.170 -0.002 0.000 0.247 268 I C 2.204 177.727 176.117 -0.989 0.000 1.081 268 I CA 1.848 62.772 61.300 -0.626 0.000 1.340 268 I CB -1.387 36.167 38.000 -0.743 0.000 1.036 268 I HN -0.042 nan 8.210 nan 0.000 0.417 269 F N 1.659 120.972 119.950 -1.062 0.000 2.234 269 F HA -0.090 4.436 4.527 -0.001 0.000 0.296 269 F C 2.242 177.823 175.800 -0.366 0.000 1.089 269 F CA 1.354 58.836 58.000 -0.863 0.000 1.343 269 F CB -0.497 38.028 39.000 -0.792 0.000 1.040 269 F HN 0.141 nan 8.300 nan 0.000 0.498 270 N N 0.403 118.959 118.700 -0.241 0.000 2.043 270 N HA -0.230 4.509 4.740 -0.002 0.000 0.193 270 N C 1.757 177.182 175.510 -0.141 0.000 1.037 270 N CA 1.567 54.518 53.050 -0.166 0.000 0.851 270 N CB -0.194 38.253 38.487 -0.067 0.000 1.027 270 N HN 0.264 nan 8.380 nan 0.000 0.422 271 K N 0.095 120.426 120.400 -0.116 0.000 2.113 271 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 271 K C 1.723 178.418 176.600 0.157 0.000 1.047 271 K CA 1.268 57.561 56.287 0.010 0.000 0.928 271 K CB -0.155 32.366 32.500 0.034 0.000 0.716 271 K HN 0.377 nan 8.250 nan 0.000 0.446 272 W N 0.262 121.439 121.300 -0.207 0.000 2.418 272 W HA -0.081 4.578 4.660 -0.001 0.000 0.292 272 W C 2.211 178.570 176.519 -0.267 0.000 1.213 272 W CA 0.180 57.390 57.345 -0.224 0.000 1.283 272 W CB -1.307 28.010 29.460 -0.239 0.000 1.119 272 W HN -0.053 nan 8.180 nan 0.000 0.542 273 V N 0.855 120.668 119.914 -0.169 0.000 2.358 273 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 273 V C 1.918 178.009 176.094 -0.006 0.000 1.047 273 V CA 1.759 63.976 62.300 -0.138 0.000 1.035 273 V CB -0.578 31.123 31.823 -0.204 0.000 0.658 273 V HN 0.130 nan 8.190 nan 0.000 0.452 274 L N 0.858 122.080 121.223 -0.002 0.000 2.005 274 L HA 0.034 4.374 4.340 -0.002 0.000 0.207 274 L C 2.924 179.803 176.870 0.016 0.000 1.072 274 L CA 1.849 56.701 54.840 0.021 0.000 0.744 274 L CB -1.610 40.462 42.059 0.023 0.000 0.895 274 L HN 0.493 nan 8.230 nan 0.000 0.433 275 G N -0.324 108.490 108.800 0.024 0.000 2.450 275 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.220 275 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.220 275 G C 1.548 176.436 174.900 -0.019 0.000 1.130 275 G CA 0.786 45.892 45.100 0.010 0.000 0.760 275 G HN 0.169 nan 8.290 nan 0.000 0.557 276 M N 0.230 119.817 119.600 -0.022 0.000 2.319 276 M HA 0.111 4.590 4.480 -0.002 0.000 0.265 276 M C 2.519 178.795 176.300 -0.039 0.000 1.068 276 M CA 1.079 56.354 55.300 -0.043 0.000 1.118 276 M CB -0.207 32.373 32.600 -0.033 0.000 1.395 276 M HN 0.278 nan 8.290 nan 0.000 0.435 277 Q N -0.394 119.394 119.800 -0.020 0.000 2.167 277 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 277 Q C 1.265 177.258 176.000 -0.013 0.000 0.970 277 Q CA 1.375 57.164 55.803 -0.022 0.000 0.855 277 Q CB -0.034 28.694 28.738 -0.017 0.000 0.911 277 Q HN 0.501 nan 8.270 nan 0.000 0.438 278 D N 0.707 121.104 120.400 -0.005 0.000 2.110 278 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 278 D C 1.708 178.003 176.300 -0.008 0.000 0.975 278 D CA 0.595 54.605 54.000 0.018 0.000 0.839 278 D CB -0.263 40.545 40.800 0.014 0.000 0.996 278 D HN 0.122 nan 8.370 nan 0.000 0.464 279 L N 0.505 121.700 121.223 -0.047 0.000 2.353 279 L HA -0.088 4.251 4.340 -0.002 0.000 0.220 279 L C 1.746 178.532 176.870 -0.140 0.000 1.133 279 L CA 0.722 55.511 54.840 -0.084 0.000 0.798 279 L CB 0.028 42.033 42.059 -0.089 0.000 0.922 279 L HN 0.049 nan 8.230 nan 0.000 0.445 280 L N -1.850 119.280 121.223 -0.155 0.000 2.354 280 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 280 L C 2.294 178.850 176.870 -0.522 0.000 1.091 280 L CA 0.129 54.797 54.840 -0.288 0.000 0.828 280 L CB -0.334 41.589 42.059 -0.226 0.000 0.973 280 L HN 0.233 nan 8.230 nan 0.000 0.461 281 H N 0.521 119.357 119.070 -0.389 0.000 2.423 281 H HA -0.078 4.477 4.556 -0.002 0.000 0.297 281 H C 2.318 177.481 175.328 -0.275 0.000 1.075 281 H CA 1.496 57.377 56.048 -0.280 0.000 1.342 281 H CB 0.198 29.954 29.762 -0.011 0.000 1.395 281 H HN 0.027 nan 8.280 nan 0.000 0.530 282 R N -0.487 119.863 120.500 -0.250 0.000 2.120 282 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 282 R C 1.978 178.103 176.300 -0.291 0.000 1.123 282 R CA 1.234 57.199 56.100 -0.225 0.000 0.975 282 R CB -0.032 30.192 30.300 -0.126 0.000 0.866 282 R HN 0.231 nan 8.270 nan 0.000 0.446 283 V N 0.729 120.383 119.914 -0.433 0.000 3.078 283 V HA -0.174 3.945 4.120 -0.002 0.000 0.265 283 V C 1.088 176.995 176.094 -0.312 0.000 1.122 283 V CA 1.873 63.949 62.300 -0.373 0.000 1.141 283 V CB -0.713 30.879 31.823 -0.384 0.000 0.735 283 V HN 0.542 nan 8.190 nan 0.000 0.498 284 H N -2.572 116.374 119.070 -0.207 0.000 3.771 284 H HA 0.438 4.993 4.556 -0.002 0.000 0.260 284 H C 1.625 176.882 175.328 -0.118 0.000 1.158 284 H CA -0.322 55.651 56.048 -0.125 0.000 1.170 284 H CB -0.310 29.414 29.762 -0.065 0.000 1.539 284 H HN 0.189 nan 8.280 nan 0.000 0.634 285 G N 0.606 109.393 108.800 -0.021 0.000 2.186 285 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.266 285 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.266 285 G C 1.418 176.275 174.900 -0.072 0.000 0.982 285 G CA 1.361 46.387 45.100 -0.123 0.000 0.670 285 G HN 1.653 nan 8.290 nan 0.000 0.533 286 G N -1.064 107.789 108.800 0.088 0.000 2.179 286 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.220 286 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.220 286 G C 0.103 175.143 174.900 0.234 0.000 0.990 286 G CA 0.686 46.003 45.100 0.362 0.000 0.646 286 G HN 1.790 nan 8.290 nan 0.000 0.517 287 N N 0.828 119.645 118.700 0.195 0.000 2.400 287 N HA 0.356 5.095 4.740 -0.002 0.000 0.267 287 N C 1.630 177.218 175.510 0.130 0.000 1.208 287 N CA 0.067 53.195 53.050 0.131 0.000 0.951 287 N CB -0.023 38.536 38.487 0.120 0.000 1.227 287 N HN 0.289 nan 8.380 nan 0.000 0.488 288 I N 2.163 122.756 120.570 0.037 0.000 2.689 288 I HA -0.387 3.782 4.170 -0.002 0.000 0.267 288 I C 0.908 177.059 176.117 0.056 0.000 1.200 288 I CA 1.359 62.656 61.300 -0.005 0.000 1.442 288 I CB 0.037 38.013 38.000 -0.040 0.000 1.117 288 I HN 0.689 nan 8.210 nan 0.000 0.464 289 T N -0.929 113.671 114.554 0.076 0.000 3.053 289 T HA -0.002 4.347 4.350 -0.002 0.000 0.236 289 T C 1.696 176.466 174.700 0.116 0.000 0.996 289 T CA 0.233 62.372 62.100 0.064 0.000 1.185 289 T CB 0.034 68.912 68.868 0.016 0.000 0.892 289 T HN 0.182 nan 8.240 nan 0.000 0.432 290 K N 0.821 121.301 120.400 0.134 0.000 2.089 290 K HA -0.179 4.140 4.320 -0.002 0.000 0.210 290 K C 2.033 178.771 176.600 0.230 0.000 1.048 290 K CA 1.583 57.961 56.287 0.151 0.000 0.926 290 K CB -0.142 32.452 32.500 0.158 0.000 0.714 290 K HN 0.320 nan 8.250 nan 0.000 0.448 291 W N 1.486 122.833 121.300 0.077 0.000 2.329 291 W HA -0.207 4.452 4.660 -0.002 0.000 0.324 291 W C 1.880 178.404 176.519 0.008 0.000 1.222 291 W CA 1.307 58.692 57.345 0.066 0.000 1.270 291 W CB -0.773 28.574 29.460 -0.189 0.000 1.167 291 W HN -0.171 nan 8.180 nan 0.000 0.467 292 V N 1.434 121.567 119.914 0.366 0.000 2.453 292 V HA -0.332 3.787 4.120 -0.002 0.000 0.252 292 V C 2.465 178.606 176.094 0.079 0.000 1.068 292 V CA 1.889 64.324 62.300 0.225 0.000 1.070 292 V CB -1.127 30.813 31.823 0.196 0.000 0.664 292 V HN 0.150 nan 8.190 nan 0.000 0.461 293 L N -1.095 120.177 121.223 0.081 0.000 1.988 293 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 293 L C 2.530 179.400 176.870 -0.000 0.000 1.071 293 L CA 2.165 57.032 54.840 0.044 0.000 0.744 293 L CB -0.553 41.538 42.059 0.053 0.000 0.893 293 L HN 0.320 nan 8.230 nan 0.000 0.433 294 M N -0.187 119.406 119.600 -0.010 0.000 2.202 294 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 294 M C 2.029 178.221 176.300 -0.181 0.000 1.063 294 M CA 2.162 57.423 55.300 -0.065 0.000 1.097 294 M CB -0.531 32.026 32.600 -0.073 0.000 1.382 294 M HN 0.309 nan 8.290 nan 0.000 0.413 295 G N -0.524 108.044 108.800 -0.386 0.000 2.421 295 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 295 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 295 G C 1.417 176.050 174.900 -0.445 0.000 1.171 295 G CA 0.820 45.322 45.100 -0.996 0.000 0.775 295 G HN 0.606 nan 8.290 nan 0.000 0.543 296 G N 1.062 109.748 108.800 -0.190 0.000 2.450 296 G HA2 0.039 3.998 3.960 -0.002 0.000 0.220 296 G HA3 0.039 3.998 3.960 -0.002 0.000 0.220 296 G C 2.004 176.872 174.900 -0.054 0.000 1.130 296 G CA 1.595 46.670 45.100 -0.040 0.000 0.760 296 G HN 0.659 nan 8.290 nan 0.000 0.557 297 A N 1.273 124.099 122.820 0.010 0.000 1.845 297 A HA 0.001 4.320 4.320 -0.002 0.000 0.215 297 A C 2.350 179.941 177.584 0.010 0.000 1.195 297 A CA 1.536 53.651 52.037 0.129 0.000 0.616 297 A CB -0.393 18.674 19.000 0.111 0.000 0.832 297 A HN 0.236 nan 8.150 nan 0.000 0.443 298 I N 0.121 120.672 120.570 -0.032 0.000 2.069 298 I HA -0.250 3.919 4.170 -0.002 0.000 0.237 298 I C 2.776 178.869 176.117 -0.041 0.000 1.053 298 I CA 1.940 63.232 61.300 -0.013 0.000 1.311 298 I CB -2.129 35.879 38.000 0.015 0.000 1.030 298 I HN 0.371 nan 8.210 nan 0.000 0.398 299 G N 0.227 109.013 108.800 -0.024 0.000 2.499 299 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.221 299 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.221 299 G C 1.687 176.446 174.900 -0.235 0.000 1.109 299 G CA 0.982 46.064 45.100 -0.030 0.000 0.749 299 G HN 0.552 nan 8.290 nan 0.000 0.568 300 G N 0.767 109.257 108.800 -0.518 0.000 2.394 300 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.215 300 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.215 300 G C 1.689 175.972 174.900 -1.028 0.000 1.165 300 G CA 0.863 45.155 45.100 -1.346 0.000 0.784 300 G HN 0.419 nan 8.290 nan 0.000 0.535 301 L N 0.963 121.941 121.223 -0.409 0.000 2.043 301 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 301 L C 2.686 179.555 176.870 -0.002 0.000 1.075 301 L CA 1.703 56.544 54.840 0.003 0.000 0.752 301 L CB -0.892 41.213 42.059 0.077 0.000 0.891 301 L HN 0.266 nan 8.230 nan 0.000 0.432 302 C N -0.016 119.256 119.300 -0.047 0.000 2.462 302 C HA -0.027 4.433 4.460 -0.002 0.000 0.278 302 C C 2.791 177.785 174.990 0.006 0.000 1.253 302 C CA 0.647 59.665 59.018 -0.001 0.000 1.713 302 C CB -2.025 25.718 27.740 0.005 0.000 2.049 302 C HN 0.740 nan 8.230 nan 0.000 0.477 303 G N -0.061 108.710 108.800 -0.049 0.000 2.499 303 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.221 303 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.221 303 G C 1.545 176.476 174.900 0.052 0.000 1.109 303 G CA 0.823 45.912 45.100 -0.018 0.000 0.749 303 G HN 0.495 nan 8.290 nan 0.000 0.568 304 L N -0.041 121.226 121.223 0.075 0.000 2.007 304 L HA 0.182 4.521 4.340 -0.002 0.000 0.205 304 L C 2.754 179.731 176.870 0.179 0.000 1.073 304 L CA 1.024 55.964 54.840 0.167 0.000 0.744 304 L CB -0.205 41.997 42.059 0.239 0.000 0.898 304 L HN 0.157 nan 8.230 nan 0.000 0.435 305 L N -0.760 120.546 121.223 0.138 0.000 2.353 305 L HA -0.100 4.239 4.340 -0.002 0.000 0.220 305 L C 2.335 179.280 176.870 0.124 0.000 1.133 305 L CA 0.798 55.713 54.840 0.126 0.000 0.798 305 L CB -1.296 40.824 42.059 0.101 0.000 0.922 305 L HN 0.442 nan 8.230 nan 0.000 0.445 306 G N -0.728 108.150 108.800 0.130 0.000 2.586 306 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.215 306 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.215 306 G C 1.160 176.191 174.900 0.219 0.000 1.128 306 G CA 0.377 45.558 45.100 0.135 0.000 0.774 306 G HN 0.433 nan 8.290 nan 0.000 0.543 307 F N -0.158 119.820 119.950 0.047 0.000 2.871 307 F HA 0.204 4.730 4.527 -0.002 0.000 0.344 307 F C 1.733 177.576 175.800 0.072 0.000 1.078 307 F CA 0.278 58.309 58.000 0.050 0.000 1.149 307 F CB 0.618 39.635 39.000 0.029 0.000 1.087 307 F HN -0.001 nan 8.300 nan 0.000 0.557 308 V N -1.611 118.310 119.914 0.012 0.000 3.379 308 V HA 0.653 4.772 4.120 -0.002 0.000 0.249 308 V C 0.757 176.849 176.094 -0.003 0.000 1.184 308 V CA 0.743 63.021 62.300 -0.037 0.000 1.106 308 V CB 0.049 31.920 31.823 0.079 0.000 0.826 308 V HN 0.225 nan 8.190 nan 0.000 0.465 309 A N 0.495 123.351 122.820 0.060 0.000 3.300 309 A HA 0.703 5.022 4.320 -0.002 0.000 0.300 309 A C -2.039 175.604 177.584 0.098 0.000 1.099 309 A CA -0.699 51.405 52.037 0.112 0.000 0.846 309 A CB 0.504 19.658 19.000 0.258 0.000 1.255 309 A HN 0.277 nan 8.150 nan 0.000 0.519 310 P HA -0.128 nan 4.420 nan 0.000 0.229 310 P C 1.461 178.811 177.300 0.083 0.000 1.150 310 P CA 1.674 64.822 63.100 0.080 0.000 0.765 310 P CB 0.321 32.069 31.700 0.079 0.000 0.783 311 A N -0.799 122.066 122.820 0.076 0.000 2.021 311 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 311 A C 2.093 179.665 177.584 -0.020 0.000 1.163 311 A CA 1.668 53.729 52.037 0.039 0.000 0.676 311 A CB -1.470 17.522 19.000 -0.013 0.000 0.818 311 A HN 0.284 nan 8.150 nan 0.000 0.453 312 T N -2.691 111.849 114.554 -0.024 0.000 2.904 312 T HA 0.066 4.415 4.350 -0.002 0.000 0.267 312 T C 1.326 176.009 174.700 -0.028 0.000 1.059 312 T CA 1.183 63.233 62.100 -0.082 0.000 1.137 312 T CB -0.209 68.624 68.868 -0.057 0.000 0.879 312 T HN 0.195 nan 8.240 nan 0.000 0.467 313 S N -0.519 115.191 115.700 0.017 0.000 2.690 313 S HA 0.632 5.101 4.470 -0.002 0.000 0.285 313 S C 0.752 175.371 174.600 0.033 0.000 1.135 313 S CA 0.207 58.427 58.200 0.033 0.000 1.020 313 S CB 0.471 63.703 63.200 0.054 0.000 1.159 313 S HN 1.150 nan 8.310 nan 0.000 0.534 314 G N -0.140 108.682 108.800 0.036 0.000 2.828 314 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.463 314 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.463 314 G C 0.728 175.632 174.900 0.007 0.000 1.394 314 G CA -0.059 45.060 45.100 0.031 0.000 0.862 314 G HN 1.185 nan 8.290 nan 0.000 0.540 315 G N -1.545 107.244 108.800 -0.019 0.000 2.421 315 G HA2 0.439 4.398 3.960 -0.002 0.000 0.217 315 G HA3 0.439 4.398 3.960 -0.002 0.000 0.217 315 G C 1.840 176.648 174.900 -0.153 0.000 1.143 315 G CA 2.130 47.167 45.100 -0.104 0.000 0.784 315 G HN 2.656 nan 8.290 nan 0.000 0.541 316 G N -0.368 108.399 108.800 -0.055 0.000 2.612 316 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.200 316 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.200 316 G C 1.242 176.254 174.900 0.187 0.000 1.053 316 G CA 0.225 45.342 45.100 0.028 0.000 0.707 316 G HN 0.343 nan 8.290 nan 0.000 0.497 317 F N 1.788 121.782 119.950 0.074 0.000 2.380 317 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 317 F C 2.398 178.238 175.800 0.068 0.000 1.064 317 F CA 1.059 59.100 58.000 0.068 0.000 1.432 317 F CB -0.031 39.019 39.000 0.084 0.000 1.089 317 F HN 0.192 nan 8.300 nan 0.000 0.562 318 N N 0.508 119.360 118.700 0.254 0.000 2.368 318 N HA -0.043 4.696 4.740 -0.002 0.000 0.176 318 N C 1.619 177.227 175.510 0.164 0.000 1.021 318 N CA 0.827 53.984 53.050 0.178 0.000 0.888 318 N CB -0.233 38.342 38.487 0.147 0.000 0.995 318 N HN 0.292 nan 8.380 nan 0.000 0.437 319 L N -1.908 119.429 121.223 0.190 0.000 2.592 319 L HA 0.389 4.728 4.340 -0.002 0.000 0.227 319 L C 1.384 178.379 176.870 0.208 0.000 1.127 319 L CA 0.549 55.528 54.840 0.231 0.000 0.884 319 L CB -0.556 41.676 42.059 0.287 0.000 1.065 319 L HN -0.201 nan 8.230 nan 0.000 0.457 320 I N 0.706 121.379 120.570 0.171 0.000 2.090 320 I HA -0.066 4.103 4.170 -0.002 0.000 0.236 320 I C -0.116 176.044 176.117 0.072 0.000 1.064 320 I CA 1.482 62.860 61.300 0.129 0.000 1.324 320 I CB -1.697 36.375 38.000 0.120 0.000 1.044 320 I HN 0.171 nan 8.210 nan 0.000 0.399 321 P HA -0.235 nan 4.420 nan 0.000 0.218 321 P C 1.872 179.151 177.300 -0.035 0.000 1.165 321 P CA 1.864 64.965 63.100 0.002 0.000 0.922 321 P CB -0.090 31.613 31.700 0.005 0.000 0.794 322 I N -1.140 119.397 120.570 -0.055 0.000 2.394 322 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 322 I C 2.355 178.234 176.117 -0.396 0.000 1.136 322 I CA 1.461 62.617 61.300 -0.239 0.000 1.425 322 I CB -1.320 36.507 38.000 -0.289 0.000 1.079 322 I HN -0.125 nan 8.210 nan 0.000 0.425 323 A N -0.190 122.570 122.820 -0.099 0.000 1.968 323 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 323 A C 2.361 179.970 177.584 0.043 0.000 1.169 323 A CA 2.086 54.175 52.037 0.087 0.000 0.638 323 A CB -1.048 18.164 19.000 0.354 0.000 0.812 323 A HN 0.422 nan 8.150 nan 0.000 0.446 324 T N -0.069 114.496 114.554 0.019 0.000 3.014 324 T HA 0.188 4.537 4.350 -0.002 0.000 0.263 324 T C 1.950 176.648 174.700 -0.003 0.000 1.078 324 T CA 0.900 63.014 62.100 0.023 0.000 1.135 324 T CB -0.164 68.713 68.868 0.015 0.000 0.895 324 T HN 0.505 nan 8.240 nan 0.000 0.480 325 A N 0.784 123.578 122.820 -0.043 0.000 2.239 325 A HA 0.475 4.794 4.320 -0.002 0.000 0.209 325 A C 2.105 179.659 177.584 -0.051 0.000 1.171 325 A CA 0.877 52.884 52.037 -0.050 0.000 0.768 325 A CB -1.030 17.925 19.000 -0.075 0.000 0.790 325 A HN 0.727 nan 8.150 nan 0.000 0.478 326 G N -0.186 108.584 108.800 -0.049 0.000 2.162 326 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 326 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 326 G C 0.309 175.173 174.900 -0.059 0.000 0.976 326 G CA 0.427 45.519 45.100 -0.013 0.000 0.655 326 G HN 0.730 nan 8.290 nan 0.000 0.533 327 N N -0.092 118.487 118.700 -0.202 0.000 2.523 327 N HA 0.291 5.030 4.740 -0.002 0.000 0.208 327 N C -0.631 174.731 175.510 -0.247 0.000 1.313 327 N CA 0.079 52.995 53.050 -0.225 0.000 0.853 327 N CB -0.001 38.325 38.487 -0.268 0.000 1.090 327 N HN 0.279 nan 8.380 nan 0.000 0.463 328 F N 0.922 120.898 119.950 0.044 0.000 2.467 328 F HA 0.233 4.759 4.527 -0.001 0.000 0.336 328 F C 0.862 176.687 175.800 0.041 0.000 1.123 328 F CA -2.051 55.979 58.000 0.050 0.000 0.964 328 F CB 1.136 40.175 39.000 0.064 0.000 1.136 328 F HN -0.100 nan 8.300 nan 0.000 0.447 329 S N 2.868 118.719 115.700 0.251 0.000 2.549 329 S HA -0.080 4.389 4.470 -0.002 0.000 0.278 329 S C 1.308 175.980 174.600 0.121 0.000 1.344 329 S CA -0.496 57.787 58.200 0.138 0.000 1.025 329 S CB 0.480 63.737 63.200 0.095 0.000 0.851 329 S HN 0.773 nan 8.310 nan 0.000 0.530 330 M N 3.435 123.078 119.600 0.071 0.000 2.213 330 M HA 0.126 4.605 4.480 -0.002 0.000 0.263 330 M C 1.815 178.140 176.300 0.041 0.000 1.062 330 M CA 2.048 57.376 55.300 0.047 0.000 1.105 330 M CB -1.473 31.136 32.600 0.015 0.000 1.385 330 M HN 0.909 nan 8.290 nan 0.000 0.417 331 G N -0.031 108.794 108.800 0.042 0.000 2.464 331 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.214 331 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.214 331 G C 1.460 176.413 174.900 0.087 0.000 1.218 331 G CA 1.072 46.201 45.100 0.048 0.000 0.794 331 G HN 0.498 nan 8.290 nan 0.000 0.542 332 M N 0.524 120.171 119.600 0.078 0.000 2.146 332 M HA -0.173 4.306 4.480 -0.002 0.000 0.251 332 M C 2.300 178.627 176.300 0.045 0.000 1.083 332 M CA 1.470 56.825 55.300 0.093 0.000 1.076 332 M CB -0.515 32.107 32.600 0.036 0.000 1.332 332 M HN 0.231 nan 8.290 nan 0.000 0.400 333 L N -1.501 119.732 121.223 0.017 0.000 1.994 333 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 333 L C 2.279 179.172 176.870 0.037 0.000 1.071 333 L CA 1.550 56.388 54.840 -0.004 0.000 0.745 333 L CB -1.099 40.984 42.059 0.040 0.000 0.892 333 L HN 0.271 nan 8.230 nan 0.000 0.431 334 V N -0.350 119.598 119.914 0.057 0.000 2.255 334 V HA -0.360 3.759 4.120 -0.002 0.000 0.247 334 V C 2.250 178.433 176.094 0.148 0.000 1.051 334 V CA 2.161 64.513 62.300 0.085 0.000 1.018 334 V CB -1.100 30.762 31.823 0.066 0.000 0.641 334 V HN 0.369 nan 8.190 nan 0.000 0.445 335 F N 0.987 120.948 119.950 0.020 0.000 2.015 335 F HA -0.281 4.245 4.527 -0.002 0.000 0.297 335 F C 2.347 178.154 175.800 0.011 0.000 1.141 335 F CA 2.277 60.283 58.000 0.010 0.000 1.192 335 F CB -0.378 38.608 39.000 -0.023 0.000 0.957 335 F HN 0.013 nan 8.300 nan 0.000 0.491 336 I N 0.299 120.595 120.570 -0.456 0.000 2.181 336 I HA -0.342 3.827 4.170 -0.002 0.000 0.247 336 I C 2.401 178.355 176.117 -0.271 0.000 1.081 336 I CA 1.694 62.692 61.300 -0.503 0.000 1.340 336 I CB -1.793 36.024 38.000 -0.305 0.000 1.036 336 I HN 0.357 nan 8.210 nan 0.000 0.417 337 F N 0.739 120.550 119.950 -0.231 0.000 2.084 337 F HA -0.187 4.339 4.527 -0.002 0.000 0.296 337 F C 2.597 178.331 175.800 -0.109 0.000 1.111 337 F CA 1.544 59.449 58.000 -0.157 0.000 1.224 337 F CB -0.515 38.400 39.000 -0.141 0.000 0.991 337 F HN -0.184 nan 8.300 nan 0.000 0.471 338 V N 0.495 120.413 119.914 0.006 0.000 2.295 338 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 338 V C 2.672 178.690 176.094 -0.127 0.000 1.049 338 V CA 1.955 64.240 62.300 -0.025 0.000 1.024 338 V CB -1.141 30.746 31.823 0.107 0.000 0.648 338 V HN 0.500 nan 8.190 nan 0.000 0.447 339 A N -0.778 121.908 122.820 -0.225 0.000 2.042 339 A HA -0.274 4.045 4.320 -0.002 0.000 0.222 339 A C 2.321 179.782 177.584 -0.204 0.000 1.167 339 A CA 2.035 53.912 52.037 -0.267 0.000 0.649 339 A CB -0.490 18.142 19.000 -0.612 0.000 0.809 339 A HN 0.561 nan 8.150 nan 0.000 0.457 340 R N -1.260 119.095 120.500 -0.241 0.000 2.090 340 R HA 0.041 4.380 4.340 -0.002 0.000 0.219 340 R C 1.988 178.218 176.300 -0.116 0.000 1.100 340 R CA 1.088 57.078 56.100 -0.183 0.000 0.991 340 R CB -0.350 29.816 30.300 -0.225 0.000 0.893 340 R HN 0.399 nan 8.270 nan 0.000 0.443 341 V N 1.780 121.586 119.914 -0.180 0.000 2.469 341 V HA -0.245 3.874 4.120 -0.002 0.000 0.251 341 V C 2.318 178.512 176.094 0.167 0.000 1.064 341 V CA 1.339 63.681 62.300 0.070 0.000 1.066 341 V CB -0.415 31.474 31.823 0.111 0.000 0.667 341 V HN 0.232 nan 8.190 nan 0.000 0.461 342 I N 1.216 121.819 120.570 0.055 0.000 2.094 342 I HA -0.180 3.989 4.170 -0.002 0.000 0.234 342 I C 2.890 179.039 176.117 0.054 0.000 1.063 342 I CA 2.502 63.827 61.300 0.042 0.000 1.328 342 I CB -1.593 36.410 38.000 0.005 0.000 1.058 342 I HN 0.521 nan 8.210 nan 0.000 0.400 343 T N -2.201 112.370 114.554 0.029 0.000 2.881 343 T HA -0.137 4.212 4.350 -0.002 0.000 0.270 343 T C 1.778 176.532 174.700 0.089 0.000 1.068 343 T CA 1.843 63.971 62.100 0.047 0.000 1.131 343 T CB -0.859 68.023 68.868 0.023 0.000 0.871 343 T HN 0.215 nan 8.240 nan 0.000 0.479 344 T N 2.209 116.830 114.554 0.111 0.000 2.737 344 T HA 0.152 4.501 4.350 -0.002 0.000 0.265 344 T C 1.879 176.715 174.700 0.228 0.000 1.038 344 T CA 1.074 63.279 62.100 0.176 0.000 1.144 344 T CB -0.468 68.525 68.868 0.209 0.000 0.866 344 T HN 0.277 nan 8.240 nan 0.000 0.434 345 L N 0.321 121.669 121.223 0.209 0.000 1.933 345 L HA -0.143 4.196 4.340 -0.002 0.000 0.220 345 L C 2.447 179.399 176.870 0.136 0.000 1.078 345 L CA 1.079 56.009 54.840 0.151 0.000 0.773 345 L CB -0.823 41.293 42.059 0.095 0.000 0.890 345 L HN 0.174 nan 8.230 nan 0.000 0.434 346 L N -0.418 120.860 121.223 0.093 0.000 2.077 346 L HA -0.400 3.939 4.340 -0.002 0.000 0.231 346 L C 2.663 179.611 176.870 0.130 0.000 1.100 346 L CA 2.148 57.036 54.840 0.080 0.000 0.819 346 L CB -1.169 40.928 42.059 0.064 0.000 0.913 346 L HN 0.453 nan 8.230 nan 0.000 0.446 347 C N -2.344 117.058 119.300 0.170 0.000 2.476 347 C HA -0.140 4.319 4.460 -0.002 0.000 0.278 347 C C 2.640 177.775 174.990 0.241 0.000 1.274 347 C CA 0.467 59.613 59.018 0.214 0.000 1.713 347 C CB -0.870 26.991 27.740 0.201 0.000 2.039 347 C HN 0.586 nan 8.230 nan 0.000 0.484 348 F N 1.187 121.202 119.950 0.109 0.000 2.335 348 F HA 0.008 4.534 4.527 -0.001 0.000 0.296 348 F C 2.403 178.260 175.800 0.095 0.000 1.091 348 F CA 1.381 59.442 58.000 0.101 0.000 1.399 348 F CB -0.221 38.838 39.000 0.098 0.000 1.067 348 F HN 0.043 nan 8.300 nan 0.000 0.520 349 S N -0.621 115.124 115.700 0.075 0.000 2.436 349 S HA -0.116 4.353 4.470 -0.002 0.000 0.228 349 S C 1.927 176.514 174.600 -0.021 0.000 1.014 349 S CA 1.003 59.195 58.200 -0.015 0.000 0.950 349 S CB -0.503 62.716 63.200 0.031 0.000 0.784 349 S HN 0.494 nan 8.310 nan 0.000 0.504 350 S N 1.187 116.918 115.700 0.052 0.000 2.727 350 S HA 0.203 4.672 4.470 -0.002 0.000 0.226 350 S C 1.435 176.215 174.600 0.300 0.000 0.963 350 S CA 0.541 58.819 58.200 0.129 0.000 0.950 350 S CB -0.862 62.455 63.200 0.194 0.000 0.779 350 S HN 0.671 nan 8.310 nan 0.000 0.532 351 G N 0.885 109.747 108.800 0.104 0.000 2.296 351 G HA2 -0.181 3.779 3.960 -0.002 0.000 0.282 351 G HA3 -0.181 3.779 3.960 -0.002 0.000 0.282 351 G C 0.354 175.287 174.900 0.054 0.000 1.014 351 G CA 0.140 45.282 45.100 0.071 0.000 0.812 351 G HN 1.408 nan 8.290 nan 0.000 0.508 352 A N 0.628 123.432 122.820 -0.026 0.000 2.555 352 A HA 0.519 4.838 4.320 -0.002 0.000 0.233 352 A C -0.883 176.597 177.584 -0.174 0.000 1.060 352 A CA -0.119 51.700 52.037 -0.363 0.000 0.759 352 A CB 0.264 19.091 19.000 -0.289 0.000 0.995 352 A HN 0.351 nan 8.150 nan 0.000 0.506 353 P HA 0.404 nan 4.420 nan 0.000 0.271 353 P C 0.143 177.445 177.300 0.003 0.000 1.220 353 P CA 0.908 63.972 63.100 -0.060 0.000 0.768 353 P CB 0.727 32.402 31.700 -0.042 0.000 0.848 354 G N 1.636 110.467 108.800 0.051 0.000 2.301 354 G HA2 0.385 4.344 3.960 -0.002 0.000 0.290 354 G HA3 0.385 4.344 3.960 -0.002 0.000 0.290 354 G C -0.400 174.632 174.900 0.221 0.000 1.669 354 G CA -0.422 44.739 45.100 0.101 0.000 0.945 354 G HN 0.583 nan 8.290 nan 0.000 0.710 355 G N -0.752 108.122 108.800 0.124 0.000 2.606 355 G HA2 0.542 4.501 3.960 -0.002 0.000 0.252 355 G HA3 0.542 4.501 3.960 -0.002 0.000 0.252 355 G C 0.622 175.589 174.900 0.112 0.000 1.206 355 G CA 0.004 45.185 45.100 0.136 0.000 0.861 355 G HN 1.077 nan 8.290 nan 0.000 0.561 356 I N -0.049 120.539 120.570 0.030 0.000 4.082 356 I HA 0.303 4.472 4.170 -0.002 0.000 0.337 356 I C 1.664 177.812 176.117 0.052 0.000 1.352 356 I CA -0.491 60.720 61.300 -0.147 0.000 1.097 356 I CB -0.082 37.472 38.000 -0.744 0.000 1.048 356 I HN 0.563 nan 8.210 nan 0.000 0.393 357 F N 0.788 120.703 119.950 -0.058 0.000 2.051 357 F HA -0.244 4.282 4.527 -0.002 0.000 0.296 357 F C 2.633 178.429 175.800 -0.008 0.000 1.122 357 F CA 1.542 59.538 58.000 -0.007 0.000 1.201 357 F CB -0.743 38.308 39.000 0.085 0.000 0.978 357 F HN 0.119 nan 8.300 nan 0.000 0.472 358 A N 0.454 123.420 122.820 0.243 0.000 1.927 358 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 358 A C -0.349 177.189 177.584 -0.077 0.000 1.185 358 A CA 2.171 54.206 52.037 -0.003 0.000 0.639 358 A CB -2.179 16.708 19.000 -0.189 0.000 0.820 358 A HN 0.292 nan 8.150 nan 0.000 0.451 359 P HA -0.012 nan 4.420 nan 0.000 0.231 359 P C 1.467 178.741 177.300 -0.042 0.000 1.168 359 P CA 0.836 63.915 63.100 -0.034 0.000 0.779 359 P CB -0.071 31.629 31.700 -0.001 0.000 0.844 360 M N -0.978 118.586 119.600 -0.059 0.000 2.349 360 M HA -0.022 4.457 4.480 -0.002 0.000 0.266 360 M C 2.130 178.402 176.300 -0.046 0.000 1.076 360 M CA 1.256 56.496 55.300 -0.100 0.000 1.126 360 M CB -0.544 31.961 32.600 -0.158 0.000 1.392 360 M HN -0.101 nan 8.290 nan 0.000 0.440 361 L N -0.222 120.985 121.223 -0.026 0.000 1.976 361 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 361 L C 2.839 179.745 176.870 0.061 0.000 1.071 361 L CA 1.428 56.276 54.840 0.013 0.000 0.746 361 L CB -1.015 41.080 42.059 0.061 0.000 0.890 361 L HN 0.267 nan 8.230 nan 0.000 0.432 362 A N -0.057 122.805 122.820 0.070 0.000 1.917 362 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 362 A C 2.306 179.940 177.584 0.083 0.000 1.182 362 A CA 1.732 53.820 52.037 0.085 0.000 0.633 362 A CB -0.840 18.196 19.000 0.059 0.000 0.819 362 A HN 0.382 nan 8.150 nan 0.000 0.448 363 L N -1.146 120.104 121.223 0.044 0.000 2.017 363 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 363 L C 2.843 179.845 176.870 0.220 0.000 1.073 363 L CA 1.323 56.205 54.840 0.071 0.000 0.745 363 L CB -0.861 41.147 42.059 -0.085 0.000 0.894 363 L HN 0.533 nan 8.230 nan 0.000 0.432 364 G N -1.132 107.815 108.800 0.245 0.000 2.404 364 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 364 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 364 G C 1.490 176.589 174.900 0.331 0.000 1.174 364 G CA 1.134 46.523 45.100 0.481 0.000 0.780 364 G HN 0.263 nan 8.290 nan 0.000 0.537 365 T N 0.939 115.594 114.554 0.169 0.000 2.714 365 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 365 T C 2.489 177.286 174.700 0.161 0.000 1.036 365 T CA 1.656 63.838 62.100 0.135 0.000 1.148 365 T CB -0.231 68.705 68.868 0.114 0.000 0.856 365 T HN 0.148 nan 8.240 nan 0.000 0.462 366 V N 0.678 120.696 119.914 0.175 0.000 2.446 366 V HA 0.046 4.165 4.120 -0.002 0.000 0.244 366 V C 2.284 178.408 176.094 0.049 0.000 1.039 366 V CA 0.755 63.145 62.300 0.151 0.000 1.045 366 V CB -0.815 31.115 31.823 0.177 0.000 0.681 366 V HN 0.294 nan 8.190 nan 0.000 0.459 367 L N 2.242 123.444 121.223 -0.034 0.000 2.042 367 L HA -0.015 4.324 4.340 -0.002 0.000 0.210 367 L C 2.298 179.167 176.870 -0.002 0.000 1.076 367 L CA 2.464 57.132 54.840 -0.286 0.000 0.749 367 L CB -1.392 40.304 42.059 -0.604 0.000 0.893 367 L HN 0.266 nan 8.230 nan 0.000 0.432 368 G N -1.654 107.261 108.800 0.190 0.000 2.480 368 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 368 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 368 G C 1.442 176.458 174.900 0.194 0.000 1.200 368 G CA 1.327 46.557 45.100 0.217 0.000 0.782 368 G HN 0.430 nan 8.290 nan 0.000 0.554 369 T N 1.684 116.335 114.554 0.162 0.000 2.685 369 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 369 T C 2.744 177.511 174.700 0.113 0.000 1.034 369 T CA 1.925 64.118 62.100 0.155 0.000 1.149 369 T CB -0.421 68.544 68.868 0.162 0.000 0.860 369 T HN 0.419 nan 8.240 nan 0.000 0.449 370 A N 0.559 123.413 122.820 0.057 0.000 1.897 370 A HA 0.058 4.377 4.320 -0.002 0.000 0.215 370 A C 2.028 179.597 177.584 -0.026 0.000 1.181 370 A CA 1.151 53.184 52.037 -0.007 0.000 0.620 370 A CB -0.995 17.955 19.000 -0.083 0.000 0.821 370 A HN 0.512 nan 8.150 nan 0.000 0.443 371 F N 1.070 120.914 119.950 -0.176 0.000 2.065 371 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 371 F C 2.411 177.972 175.800 -0.399 0.000 1.112 371 F CA 1.738 59.577 58.000 -0.268 0.000 1.212 371 F CB -0.533 38.315 39.000 -0.253 0.000 0.975 371 F HN 0.265 nan 8.300 nan 0.000 0.476 372 G N 0.487 109.291 108.800 0.007 0.000 2.505 372 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.220 372 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.220 372 G C 1.607 176.476 174.900 -0.051 0.000 1.145 372 G CA 1.273 46.299 45.100 -0.123 0.000 0.761 372 G HN 0.406 nan 8.290 nan 0.000 0.571 373 M N -0.247 119.351 119.600 -0.003 0.000 2.117 373 M HA -0.050 4.429 4.480 -0.002 0.000 0.262 373 M C 2.713 178.975 176.300 -0.063 0.000 1.065 373 M CA 0.924 56.221 55.300 -0.004 0.000 1.114 373 M CB -0.373 32.234 32.600 0.011 0.000 1.361 373 M HN 0.146 nan 8.290 nan 0.000 0.408 374 V N 0.358 120.186 119.914 -0.145 0.000 2.307 374 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 374 V C 2.640 178.632 176.094 -0.171 0.000 1.045 374 V CA 1.919 64.104 62.300 -0.191 0.000 1.024 374 V CB -0.962 30.683 31.823 -0.296 0.000 0.651 374 V HN 0.497 nan 8.190 nan 0.000 0.449 375 A N -0.419 122.267 122.820 -0.223 0.000 1.892 375 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 375 A C 2.426 180.092 177.584 0.136 0.000 1.188 375 A CA 2.246 54.253 52.037 -0.049 0.000 0.631 375 A CB -0.931 17.811 19.000 -0.430 0.000 0.822 375 A HN 0.308 nan 8.150 nan 0.000 0.447 376 V N 0.747 120.696 119.914 0.059 0.000 2.317 376 V HA -0.326 3.793 4.120 -0.002 0.000 0.251 376 V C 2.373 178.517 176.094 0.083 0.000 1.065 376 V CA 2.760 65.128 62.300 0.113 0.000 1.049 376 V CB -0.720 31.157 31.823 0.090 0.000 0.651 376 V HN 0.933 nan 8.190 nan 0.000 0.450 377 E N -1.028 119.181 120.200 0.015 0.000 2.460 377 E HA 0.112 4.461 4.350 -0.002 0.000 0.200 377 E C 1.726 178.261 176.600 -0.109 0.000 1.011 377 E CA 0.050 56.433 56.400 -0.029 0.000 0.912 377 E CB -0.142 29.535 29.700 -0.038 0.000 0.953 377 E HN 0.438 nan 8.360 nan 0.000 0.494 378 L N 0.170 121.281 121.223 -0.187 0.000 2.551 378 L HA 0.146 4.485 4.340 -0.002 0.000 0.228 378 L C -0.092 176.294 176.870 -0.808 0.000 1.153 378 L CA 0.715 55.241 54.840 -0.523 0.000 0.851 378 L CB -0.194 41.426 42.059 -0.731 0.000 0.959 378 L HN 0.165 nan 8.230 nan 0.000 0.451 379 F N -0.679 119.300 119.950 0.049 0.000 2.872 379 F HA 0.269 4.795 4.527 -0.001 0.000 0.363 379 F C -1.676 174.152 175.800 0.046 0.000 1.357 379 F CA -1.199 56.861 58.000 0.101 0.000 1.174 379 F CB 0.582 39.828 39.000 0.411 0.000 1.860 379 F HN -0.212 nan 8.300 nan 0.000 0.615 380 P HA -0.216 nan 4.420 nan 0.000 0.220 380 P C 1.293 178.487 177.300 -0.176 0.000 1.148 380 P CA 1.411 64.487 63.100 -0.040 0.000 0.803 380 P CB 0.273 31.933 31.700 -0.067 0.000 0.782 381 Q N -0.723 119.008 119.800 -0.116 0.000 2.230 381 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 381 Q C 1.910 177.883 176.000 -0.045 0.000 0.963 381 Q CA 1.285 56.988 55.803 -0.167 0.000 0.866 381 Q CB -1.358 27.302 28.738 -0.130 0.000 0.931 381 Q HN 0.346 nan 8.270 nan 0.000 0.452 382 Y N 0.953 121.311 120.300 0.097 0.000 2.509 382 Y HA -0.107 4.442 4.550 -0.002 0.000 0.293 382 Y C -0.121 175.927 175.900 0.248 0.000 1.133 382 Y CA 0.349 58.559 58.100 0.183 0.000 1.283 382 Y CB -0.157 38.398 38.460 0.159 0.000 1.001 382 Y HN 0.340 nan 8.280 nan 0.000 0.555 383 H N -0.539 118.685 119.070 0.257 0.000 2.591 383 H HA -0.170 4.385 4.556 -0.001 0.000 0.325 383 H C -0.521 174.908 175.328 0.167 0.000 1.096 383 H CA 0.115 56.266 56.048 0.172 0.000 1.108 383 H CB -1.999 27.837 29.762 0.123 0.000 1.590 383 H HN 0.245 nan 8.280 nan 0.000 0.399 384 L N 0.520 121.902 121.223 0.265 0.000 2.418 384 L HA 0.292 4.631 4.340 -0.002 0.000 0.265 384 L C 0.950 177.942 176.870 0.204 0.000 1.143 384 L CA -0.050 54.941 54.840 0.251 0.000 0.809 384 L CB 1.048 43.297 42.059 0.317 0.000 1.124 384 L HN 0.456 nan 8.230 nan 0.000 0.456 385 E N 0.679 120.987 120.200 0.181 0.000 2.182 385 E HA 0.274 4.623 4.350 -0.002 0.000 0.258 385 E C 0.307 177.025 176.600 0.196 0.000 0.879 385 E CA -0.322 56.161 56.400 0.138 0.000 0.754 385 E CB 1.876 31.615 29.700 0.065 0.000 1.162 385 E HN 0.753 nan 8.360 nan 0.000 0.419 386 A N 3.979 126.926 122.820 0.211 0.000 1.894 386 A HA -0.297 4.022 4.320 -0.002 0.000 0.220 386 A C 2.004 179.740 177.584 0.253 0.000 1.237 386 A CA 2.443 54.636 52.037 0.260 0.000 0.660 386 A CB -1.438 17.654 19.000 0.154 0.000 0.835 386 A HN 0.872 nan 8.150 nan 0.000 0.461 387 G N -0.850 108.029 108.800 0.131 0.000 2.803 387 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.227 387 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.227 387 G C 1.747 176.664 174.900 0.028 0.000 1.129 387 G CA 3.006 48.147 45.100 0.068 0.000 0.755 387 G HN 1.153 nan 8.290 nan 0.000 0.634 388 T N -2.132 112.397 114.554 -0.042 0.000 2.985 388 T HA 0.108 4.457 4.350 -0.002 0.000 0.266 388 T C 2.079 176.664 174.700 -0.191 0.000 1.076 388 T CA 1.135 63.122 62.100 -0.188 0.000 1.135 388 T CB -0.336 68.352 68.868 -0.299 0.000 0.890 388 T HN 0.240 nan 8.240 nan 0.000 0.480 389 F N 2.062 122.074 119.950 0.104 0.000 2.367 389 F HA 0.405 4.931 4.527 -0.001 0.000 0.298 389 F C 2.881 178.692 175.800 0.020 0.000 1.094 389 F CA 0.144 58.182 58.000 0.063 0.000 1.409 389 F CB -0.918 38.038 39.000 -0.073 0.000 1.064 389 F HN 0.233 nan 8.300 nan 0.000 0.528 390 A N 1.101 124.035 122.820 0.190 0.000 1.859 390 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 390 A C 2.071 179.670 177.584 0.026 0.000 1.209 390 A CA 1.842 53.944 52.037 0.109 0.000 0.639 390 A CB -0.994 18.062 19.000 0.094 0.000 0.835 390 A HN 0.256 nan 8.150 nan 0.000 0.450 391 I N -0.353 120.203 120.570 -0.022 0.000 3.334 391 I HA -0.079 4.090 4.170 -0.002 0.000 0.282 391 I C 2.293 178.331 176.117 -0.132 0.000 1.313 391 I CA 1.112 62.364 61.300 -0.081 0.000 1.396 391 I CB -1.473 36.470 38.000 -0.096 0.000 1.054 391 I HN 0.413 nan 8.210 nan 0.000 0.495 392 A N 0.234 122.984 122.820 -0.116 0.000 1.993 392 A HA 0.279 4.598 4.320 -0.002 0.000 0.207 392 A C 2.320 179.764 177.584 -0.233 0.000 1.224 392 A CA 0.789 52.722 52.037 -0.173 0.000 0.749 392 A CB -0.745 18.180 19.000 -0.125 0.000 0.884 392 A HN 0.346 nan 8.150 nan 0.000 0.467 393 G N -0.405 108.282 108.800 -0.188 0.000 2.534 393 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 393 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 393 G C 1.441 176.124 174.900 -0.362 0.000 1.128 393 G CA 1.059 45.925 45.100 -0.391 0.000 0.784 393 G HN 0.459 nan 8.290 nan 0.000 0.542 394 M N 0.885 120.375 119.600 -0.184 0.000 2.117 394 M HA 0.076 4.555 4.480 -0.002 0.000 0.262 394 M C 2.147 178.344 176.300 -0.172 0.000 1.065 394 M CA 1.868 57.099 55.300 -0.115 0.000 1.114 394 M CB -0.013 32.534 32.600 -0.088 0.000 1.361 394 M HN 0.121 nan 8.290 nan 0.000 0.408 395 G N -1.289 107.371 108.800 -0.232 0.000 3.371 395 G HA2 0.391 4.350 3.960 -0.002 0.000 0.248 395 G HA3 0.391 4.350 3.960 -0.002 0.000 0.248 395 G C 1.035 175.749 174.900 -0.310 0.000 1.161 395 G CA 0.431 45.393 45.100 -0.230 0.000 0.796 395 G HN 0.572 nan 8.290 nan 0.000 0.539 396 A N 0.282 122.788 122.820 -0.525 0.000 1.903 396 A HA 0.235 4.554 4.320 -0.002 0.000 0.213 396 A C 2.185 179.565 177.584 -0.340 0.000 1.185 396 A CA 0.443 52.020 52.037 -0.766 0.000 0.628 396 A CB -0.298 17.514 19.000 -1.981 0.000 0.830 396 A HN 0.331 nan 8.150 nan 0.000 0.446 397 L N -0.481 120.714 121.223 -0.048 0.000 2.046 397 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 397 L C 2.403 179.240 176.870 -0.056 0.000 1.077 397 L CA 1.250 56.181 54.840 0.153 0.000 0.747 397 L CB -0.440 41.707 42.059 0.147 0.000 0.896 397 L HN 0.410 nan 8.230 nan 0.000 0.432 398 L N -0.610 120.515 121.223 -0.164 0.000 2.556 398 L HA -0.239 4.100 4.340 -0.002 0.000 0.230 398 L C 2.037 178.806 176.870 -0.169 0.000 1.163 398 L CA 1.019 55.708 54.840 -0.252 0.000 0.819 398 L CB -0.196 41.700 42.059 -0.272 0.000 0.939 398 L HN 0.300 nan 8.230 nan 0.000 0.452 399 A N -2.310 120.442 122.820 -0.114 0.000 2.226 399 A HA 0.382 4.702 4.320 -0.002 0.000 0.207 399 A C 2.088 179.651 177.584 -0.035 0.000 1.293 399 A CA 0.536 52.528 52.037 -0.076 0.000 0.968 399 A CB -0.052 18.892 19.000 -0.095 0.000 1.044 399 A HN 0.254 nan 8.150 nan 0.000 0.493 400 A N -0.544 122.280 122.820 0.008 0.000 1.975 400 A HA 0.193 4.512 4.320 -0.002 0.000 0.215 400 A C 2.176 179.780 177.584 0.034 0.000 1.170 400 A CA 1.986 54.055 52.037 0.054 0.000 0.656 400 A CB -0.287 18.817 19.000 0.173 0.000 0.821 400 A HN 0.362 nan 8.150 nan 0.000 0.449 401 S N -0.727 114.988 115.700 0.026 0.000 2.612 401 S HA 0.076 4.545 4.470 -0.002 0.000 0.193 401 S C 1.729 176.332 174.600 0.004 0.000 0.898 401 S CA 0.650 58.871 58.200 0.035 0.000 0.872 401 S CB -0.349 62.900 63.200 0.082 0.000 0.843 401 S HN 0.667 nan 8.310 nan 0.000 0.611 402 I N 1.336 121.876 120.570 -0.049 0.000 3.001 402 I HA 0.159 4.328 4.170 -0.002 0.000 0.268 402 I C 0.217 176.342 176.117 0.013 0.000 1.267 402 I CA 0.849 62.132 61.300 -0.028 0.000 1.472 402 I CB -0.416 37.508 38.000 -0.126 0.000 1.089 402 I HN 0.176 nan 8.210 nan 0.000 0.468 403 R N 0.466 120.959 120.500 -0.012 0.000 3.333 403 R HA -0.163 4.176 4.340 -0.002 0.000 0.256 403 R C -0.082 176.225 176.300 0.012 0.000 1.010 403 R CA 0.792 56.889 56.100 -0.005 0.000 0.680 403 R CB -2.576 27.725 30.300 0.002 0.000 1.102 403 R HN 0.650 nan 8.270 nan 0.000 0.440 404 A N 0.098 122.930 122.820 0.021 0.000 2.943 404 A HA 0.464 4.783 4.320 -0.002 0.000 0.327 404 A C -1.381 176.224 177.584 0.034 0.000 1.141 404 A CA -1.062 51.010 52.037 0.059 0.000 0.773 404 A CB 1.085 20.186 19.000 0.168 0.000 1.143 404 A HN -0.020 nan 8.150 nan 0.000 0.463 405 P HA -0.124 nan 4.420 nan 0.000 0.215 405 P C 1.712 179.004 177.300 -0.014 0.000 1.157 405 P CA 0.523 63.603 63.100 -0.033 0.000 0.859 405 P CB 0.204 31.876 31.700 -0.047 0.000 0.786 406 L N 0.309 121.535 121.223 0.005 0.000 1.963 406 L HA -0.198 4.142 4.340 -0.002 0.000 0.220 406 L C 2.389 179.280 176.870 0.035 0.000 1.076 406 L CA 2.588 57.436 54.840 0.013 0.000 0.772 406 L CB -1.936 40.134 42.059 0.018 0.000 0.892 406 L HN -0.026 nan 8.230 nan 0.000 0.435 407 T N -0.456 114.148 114.554 0.084 0.000 2.624 407 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 407 T C 1.596 176.332 174.700 0.060 0.000 1.041 407 T CA 1.752 63.926 62.100 0.124 0.000 1.159 407 T CB -1.011 68.028 68.868 0.286 0.000 0.863 407 T HN 0.658 nan 8.240 nan 0.000 0.434 408 G N 0.003 108.820 108.800 0.028 0.000 2.470 408 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.220 408 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.220 408 G C 1.462 176.320 174.900 -0.070 0.000 1.121 408 G CA 0.442 45.518 45.100 -0.040 0.000 0.766 408 G HN 0.412 nan 8.290 nan 0.000 0.553 409 I N 0.469 121.008 120.570 -0.053 0.000 2.270 409 I HA 0.101 4.270 4.170 -0.002 0.000 0.239 409 I C 2.585 178.678 176.117 -0.040 0.000 1.080 409 I CA 0.435 61.697 61.300 -0.064 0.000 1.383 409 I CB -0.238 37.724 38.000 -0.063 0.000 1.097 409 I HN 0.067 nan 8.210 nan 0.000 0.420 410 I N -0.188 120.374 120.570 -0.012 0.000 2.315 410 I HA -0.327 3.842 4.170 -0.002 0.000 0.251 410 I C 2.353 178.459 176.117 -0.018 0.000 1.125 410 I CA 1.054 62.353 61.300 -0.001 0.000 1.392 410 I CB -0.271 37.740 38.000 0.019 0.000 1.065 410 I HN 0.265 nan 8.210 nan 0.000 0.424 411 L N 0.440 121.645 121.223 -0.029 0.000 1.943 411 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 411 L C 2.488 179.294 176.870 -0.106 0.000 1.074 411 L CA 2.004 56.803 54.840 -0.068 0.000 0.759 411 L CB -0.633 41.370 42.059 -0.094 0.000 0.888 411 L HN 0.023 nan 8.230 nan 0.000 0.433 412 V N -0.427 119.417 119.914 -0.117 0.000 2.392 412 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 412 V C 2.542 178.577 176.094 -0.098 0.000 1.059 412 V CA 1.654 63.877 62.300 -0.128 0.000 1.051 412 V CB -1.094 30.651 31.823 -0.130 0.000 0.658 412 V HN 0.524 nan 8.190 nan 0.000 0.455 413 L N 0.795 121.978 121.223 -0.066 0.000 2.013 413 L HA -0.231 4.109 4.340 -0.002 0.000 0.212 413 L C 2.459 179.307 176.870 -0.037 0.000 1.073 413 L CA 2.076 56.899 54.840 -0.029 0.000 0.753 413 L CB -0.828 41.239 42.059 0.014 0.000 0.890 413 L HN 0.425 nan 8.230 nan 0.000 0.432 414 E N -1.681 118.490 120.200 -0.049 0.000 2.347 414 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 414 E C 2.080 178.641 176.600 -0.065 0.000 1.008 414 E CA 0.894 57.265 56.400 -0.049 0.000 0.852 414 E CB -0.041 29.634 29.700 -0.041 0.000 0.783 414 E HN 0.564 nan 8.360 nan 0.000 0.505 415 M N -0.121 119.421 119.600 -0.096 0.000 2.412 415 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 415 M C 2.185 178.418 176.300 -0.111 0.000 1.122 415 M CA 1.298 56.519 55.300 -0.131 0.000 1.179 415 M CB 0.099 32.573 32.600 -0.211 0.000 1.335 415 M HN 0.085 nan 8.290 nan 0.000 0.465 416 T N -3.384 111.112 114.554 -0.098 0.000 3.081 416 T HA 0.019 4.369 4.350 -0.002 0.000 0.250 416 T C 0.488 175.155 174.700 -0.055 0.000 1.100 416 T CA -0.032 62.020 62.100 -0.080 0.000 1.038 416 T CB -0.208 68.609 68.868 -0.084 0.000 0.962 416 T HN 0.272 nan 8.240 nan 0.000 0.516 417 D N 2.333 122.708 120.400 -0.041 0.000 2.755 417 D HA -0.190 4.450 4.640 -0.002 0.000 0.227 417 D C -0.621 175.674 176.300 -0.008 0.000 1.211 417 D CA 0.471 54.461 54.000 -0.017 0.000 0.663 417 D CB -1.921 38.867 40.800 -0.020 0.000 0.983 417 D HN 0.672 nan 8.370 nan 0.000 0.407 418 N N 0.953 119.646 118.700 -0.010 0.000 2.696 418 N HA 0.006 4.745 4.740 -0.002 0.000 0.308 418 N C 0.505 176.004 175.510 -0.019 0.000 1.915 418 N CA -0.510 52.524 53.050 -0.026 0.000 0.906 418 N CB 0.320 38.764 38.487 -0.072 0.000 1.284 418 N HN 0.171 nan 8.380 nan 0.000 0.488 419 Y N 2.132 122.383 120.300 -0.082 0.000 2.446 419 Y HA -0.249 4.300 4.550 -0.002 0.000 0.287 419 Y C 1.979 177.822 175.900 -0.094 0.000 1.159 419 Y CA 1.811 59.861 58.100 -0.083 0.000 1.297 419 Y CB 0.161 38.583 38.460 -0.064 0.000 0.974 419 Y HN 0.398 nan 8.280 nan 0.000 0.557 420 Q N -0.597 119.074 119.800 -0.216 0.000 2.482 420 Q HA 0.066 4.405 4.340 -0.002 0.000 0.209 420 Q C 1.069 176.887 176.000 -0.304 0.000 0.961 420 Q CA 1.101 56.736 55.803 -0.280 0.000 0.945 420 Q CB -0.637 28.009 28.738 -0.153 0.000 1.012 420 Q HN 0.546 nan 8.270 nan 0.000 0.515 421 L N -0.534 120.505 121.223 -0.306 0.000 2.640 421 L HA 0.224 4.563 4.340 -0.002 0.000 0.230 421 L C 1.293 177.934 176.870 -0.382 0.000 1.123 421 L CA -0.246 54.388 54.840 -0.344 0.000 0.900 421 L CB 0.038 41.916 42.059 -0.301 0.000 1.146 421 L HN 0.204 nan 8.230 nan 0.000 0.484 422 I N 0.181 120.498 120.570 -0.422 0.000 2.399 422 I HA -0.313 3.856 4.170 -0.002 0.000 0.254 422 I C 2.026 177.955 176.117 -0.314 0.000 1.146 422 I CA 1.593 62.668 61.300 -0.376 0.000 1.412 422 I CB 0.093 37.745 38.000 -0.579 0.000 1.076 422 I HN 0.189 nan 8.210 nan 0.000 0.432 423 L N 0.686 121.704 121.223 -0.342 0.000 2.034 423 L HA 0.045 4.384 4.340 -0.002 0.000 0.203 423 L C -0.493 176.169 176.870 -0.347 0.000 1.074 423 L CA 1.805 56.475 54.840 -0.283 0.000 0.748 423 L CB -1.700 40.216 42.059 -0.239 0.000 0.905 423 L HN 0.089 nan 8.230 nan 0.000 0.439 424 P HA -0.190 nan 4.420 nan 0.000 0.217 424 P C 1.902 178.872 177.300 -0.550 0.000 1.148 424 P CA 1.771 64.356 63.100 -0.857 0.000 0.828 424 P CB -0.076 30.523 31.700 -1.834 0.000 0.783 425 M N -1.891 117.452 119.600 -0.427 0.000 2.099 425 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 425 M C 1.886 178.057 176.300 -0.214 0.000 1.067 425 M CA 1.554 56.679 55.300 -0.292 0.000 1.124 425 M CB -0.684 31.768 32.600 -0.246 0.000 1.353 425 M HN -0.122 nan 8.290 nan 0.000 0.410 426 I N 0.568 121.025 120.570 -0.188 0.000 2.208 426 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 426 I C 2.338 178.385 176.117 -0.116 0.000 1.097 426 I CA 1.816 63.037 61.300 -0.131 0.000 1.363 426 I CB -0.997 36.939 38.000 -0.107 0.000 1.051 426 I HN 0.316 nan 8.210 nan 0.000 0.413 427 I N 0.563 121.059 120.570 -0.124 0.000 2.113 427 I HA -0.308 3.861 4.170 -0.002 0.000 0.238 427 I C 2.439 178.514 176.117 -0.070 0.000 1.070 427 I CA 1.767 63.021 61.300 -0.075 0.000 1.332 427 I CB -0.637 37.336 38.000 -0.046 0.000 1.044 427 I HN 0.198 nan 8.210 nan 0.000 0.402 428 T N 0.367 114.865 114.554 -0.093 0.000 2.778 428 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 428 T C 1.818 176.432 174.700 -0.144 0.000 1.050 428 T CA 1.347 63.383 62.100 -0.107 0.000 1.137 428 T CB -0.844 67.937 68.868 -0.146 0.000 0.860 428 T HN 0.607 nan 8.240 nan 0.000 0.468 429 G N 1.477 110.186 108.800 -0.152 0.000 2.464 429 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.214 429 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.214 429 G C 1.449 176.291 174.900 -0.095 0.000 1.218 429 G CA 0.626 45.640 45.100 -0.143 0.000 0.794 429 G HN 0.428 nan 8.290 nan 0.000 0.542 430 L N 1.766 122.944 121.223 -0.076 0.000 2.131 430 L HA 0.122 4.461 4.340 -0.002 0.000 0.210 430 L C 2.770 179.610 176.870 -0.050 0.000 1.092 430 L CA 2.143 56.948 54.840 -0.058 0.000 0.759 430 L CB -0.867 41.166 42.059 -0.043 0.000 0.903 430 L HN 0.204 nan 8.230 nan 0.000 0.435 431 G N -0.816 107.962 108.800 -0.036 0.000 2.514 431 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.217 431 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.217 431 G C 1.613 176.506 174.900 -0.012 0.000 1.198 431 G CA 1.121 46.215 45.100 -0.009 0.000 0.780 431 G HN 0.636 nan 8.290 nan 0.000 0.565 432 A N 0.131 122.942 122.820 -0.015 0.000 1.865 432 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 432 A C 2.562 180.125 177.584 -0.034 0.000 1.191 432 A CA 2.788 54.832 52.037 0.012 0.000 0.623 432 A CB -1.228 17.789 19.000 0.028 0.000 0.826 432 A HN 0.338 nan 8.150 nan 0.000 0.444 433 T N 0.606 115.120 114.554 -0.067 0.000 2.665 433 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 433 T C 1.834 176.425 174.700 -0.182 0.000 1.035 433 T CA 1.546 63.588 62.100 -0.097 0.000 1.151 433 T CB -0.493 68.323 68.868 -0.086 0.000 0.862 433 T HN 0.344 nan 8.240 nan 0.000 0.438 434 L N 0.298 121.392 121.223 -0.214 0.000 2.013 434 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 434 L C 2.499 179.071 176.870 -0.498 0.000 1.073 434 L CA 1.124 55.716 54.840 -0.413 0.000 0.753 434 L CB -0.428 41.504 42.059 -0.212 0.000 0.890 434 L HN 0.273 nan 8.230 nan 0.000 0.432 435 L N -1.101 120.014 121.223 -0.180 0.000 2.341 435 L HA -0.051 4.288 4.340 -0.002 0.000 0.214 435 L C 2.633 179.480 176.870 -0.038 0.000 1.115 435 L CA 1.116 55.926 54.840 -0.051 0.000 0.820 435 L CB -0.860 41.228 42.059 0.050 0.000 0.944 435 L HN 0.230 nan 8.230 nan 0.000 0.452 436 A N -0.817 121.958 122.820 -0.074 0.000 1.897 436 A HA -0.214 4.105 4.320 -0.002 0.000 0.215 436 A C 2.172 179.714 177.584 -0.069 0.000 1.181 436 A CA 0.967 52.978 52.037 -0.043 0.000 0.620 436 A CB -0.394 18.587 19.000 -0.031 0.000 0.821 436 A HN 0.377 nan 8.150 nan 0.000 0.443 437 Q N -1.383 118.305 119.800 -0.186 0.000 2.135 437 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 437 Q C 1.306 177.297 176.000 -0.015 0.000 0.981 437 Q CA 1.648 57.341 55.803 -0.183 0.000 0.856 437 Q CB -0.145 28.368 28.738 -0.375 0.000 0.902 437 Q HN 0.671 nan 8.270 nan 0.000 0.425 438 F N -0.647 119.322 119.950 0.031 0.000 2.664 438 F HA 0.048 4.574 4.527 -0.002 0.000 0.296 438 F C 1.926 177.743 175.800 0.028 0.000 1.125 438 F CA 0.989 59.006 58.000 0.029 0.000 1.444 438 F CB -0.314 38.705 39.000 0.031 0.000 1.114 438 F HN 0.023 nan 8.300 nan 0.000 0.576 439 T N -2.658 111.993 114.554 0.162 0.000 3.260 439 T HA 0.445 4.794 4.350 -0.002 0.000 0.254 439 T C 1.420 176.162 174.700 0.070 0.000 0.951 439 T CA 0.139 62.303 62.100 0.106 0.000 0.918 439 T CB -0.503 68.413 68.868 0.080 0.000 1.098 439 T HN 0.435 nan 8.240 nan 0.000 0.563 440 G N 0.561 109.411 108.800 0.083 0.000 2.296 440 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.282 440 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.282 440 G C 0.559 175.478 174.900 0.033 0.000 1.014 440 G CA -0.087 45.049 45.100 0.060 0.000 0.812 440 G HN 1.097 nan 8.290 nan 0.000 0.508 441 G N -1.114 107.697 108.800 0.018 0.000 2.651 441 G HA2 0.589 4.548 3.960 -0.002 0.000 0.260 441 G HA3 0.589 4.548 3.960 -0.002 0.000 0.260 441 G C -0.052 174.855 174.900 0.012 0.000 1.216 441 G CA -0.156 44.947 45.100 0.004 0.000 0.913 441 G HN 0.525 nan 8.290 nan 0.000 0.535 442 K N -0.018 120.390 120.400 0.015 0.000 2.508 442 K HA 0.395 4.714 4.320 -0.002 0.000 0.260 442 K C -2.767 173.854 176.600 0.034 0.000 0.949 442 K CA -1.651 54.653 56.287 0.029 0.000 0.834 442 K CB 2.769 35.290 32.500 0.035 0.000 1.365 442 K HN 0.133 nan 8.250 nan 0.000 0.437 443 P HA -0.059 nan 4.420 nan 0.000 0.258 443 P C 0.623 177.962 177.300 0.066 0.000 1.214 443 P CA 0.020 63.152 63.100 0.053 0.000 0.872 443 P CB 0.255 31.993 31.700 0.062 0.000 0.890 444 L N 2.808 124.067 121.223 0.060 0.000 2.456 444 L HA -0.191 4.148 4.340 -0.002 0.000 0.225 444 L C 0.935 177.871 176.870 0.111 0.000 1.142 444 L CA 1.733 56.616 54.840 0.072 0.000 0.796 444 L CB -0.336 41.756 42.059 0.055 0.000 0.920 444 L HN 0.311 nan 8.230 nan 0.000 0.446 445 L N -1.270 120.028 121.223 0.124 0.000 2.185 445 L HA 0.030 4.369 4.340 -0.002 0.000 0.198 445 L C 2.575 179.516 176.870 0.119 0.000 1.079 445 L CA 1.319 56.250 54.840 0.152 0.000 0.780 445 L CB -1.035 41.129 42.059 0.174 0.000 0.955 445 L HN 0.049 nan 8.230 nan 0.000 0.462 446 S N 0.003 115.764 115.700 0.102 0.000 2.440 446 S HA -0.137 4.332 4.470 -0.002 0.000 0.238 446 S C 2.023 176.678 174.600 0.091 0.000 1.010 446 S CA 0.954 59.215 58.200 0.101 0.000 0.972 446 S CB -0.233 63.039 63.200 0.120 0.000 0.774 446 S HN 0.483 nan 8.310 nan 0.000 0.501 447 A N 2.051 124.921 122.820 0.084 0.000 1.841 447 A HA -0.024 4.295 4.320 -0.002 0.000 0.214 447 A C 2.005 179.631 177.584 0.070 0.000 1.195 447 A CA 0.950 53.029 52.037 0.069 0.000 0.611 447 A CB -0.640 18.397 19.000 0.062 0.000 0.835 447 A HN 0.376 nan 8.150 nan 0.000 0.443 448 I N -0.357 120.266 120.570 0.090 0.000 2.087 448 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 448 I C 2.518 178.679 176.117 0.073 0.000 1.054 448 I CA 1.839 63.195 61.300 0.092 0.000 1.311 448 I CB -1.171 36.913 38.000 0.140 0.000 1.024 448 I HN 0.411 nan 8.210 nan 0.000 0.402 449 L N 1.201 122.471 121.223 0.078 0.000 2.129 449 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 449 L C 2.484 179.385 176.870 0.052 0.000 1.087 449 L CA 2.205 57.082 54.840 0.063 0.000 0.757 449 L CB -0.747 41.352 42.059 0.066 0.000 0.896 449 L HN 0.227 nan 8.230 nan 0.000 0.434 450 A N -0.561 122.291 122.820 0.054 0.000 1.898 450 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 450 A C 2.290 179.892 177.584 0.030 0.000 1.181 450 A CA 1.235 53.296 52.037 0.039 0.000 0.620 450 A CB -0.461 18.561 19.000 0.036 0.000 0.819 450 A HN 0.457 nan 8.150 nan 0.000 0.442 451 R N -0.543 119.977 120.500 0.033 0.000 2.103 451 R HA -0.121 4.218 4.340 -0.002 0.000 0.242 451 R C 2.108 178.421 176.300 0.021 0.000 1.142 451 R CA 1.936 58.051 56.100 0.025 0.000 0.960 451 R CB -1.420 28.896 30.300 0.026 0.000 0.858 451 R HN 0.504 nan 8.270 nan 0.000 0.439 452 T N 1.551 116.120 114.554 0.025 0.000 2.812 452 T HA -0.036 4.313 4.350 -0.002 0.000 0.264 452 T C 1.753 176.465 174.700 0.020 0.000 1.042 452 T CA 0.666 62.779 62.100 0.021 0.000 1.140 452 T CB -0.074 68.809 68.868 0.024 0.000 0.870 452 T HN -0.029 nan 8.240 nan 0.000 0.445 453 L N 0.841 122.078 121.223 0.023 0.000 2.240 453 L HA 0.283 4.623 4.340 -0.002 0.000 0.211 453 L C 2.458 179.339 176.870 0.017 0.000 1.106 453 L CA 0.898 55.751 54.840 0.022 0.000 0.793 453 L CB -0.916 41.159 42.059 0.025 0.000 0.927 453 L HN 0.198 nan 8.230 nan 0.000 0.446 454 A N -1.359 121.470 122.820 0.016 0.000 1.898 454 A HA -0.145 4.174 4.320 -0.002 0.000 0.214 454 A C 2.300 179.893 177.584 0.014 0.000 1.183 454 A CA 0.972 53.017 52.037 0.013 0.000 0.622 454 A CB -0.342 18.665 19.000 0.012 0.000 0.824 454 A HN 0.262 nan 8.150 nan 0.000 0.444 455 K N -0.368 120.041 120.400 0.015 0.000 2.515 455 K HA -0.139 4.180 4.320 -0.002 0.000 0.196 455 K C 2.024 178.633 176.600 0.016 0.000 1.038 455 K CA 1.210 57.507 56.287 0.015 0.000 0.967 455 K CB -0.027 32.480 32.500 0.011 0.000 0.780 455 K HN 0.680 nan 8.250 nan 0.000 0.483 456 Q N 1.063 120.872 119.800 0.015 0.000 2.036 456 Q HA -0.142 4.197 4.340 -0.002 0.000 0.195 456 Q C 0.595 176.604 176.000 0.016 0.000 0.971 456 Q CA 1.599 57.411 55.803 0.016 0.000 0.826 456 Q CB 0.183 28.931 28.738 0.016 0.000 0.896 456 Q HN 0.255 nan 8.270 nan 0.000 0.449 457 E N 0.056 120.265 120.200 0.015 0.000 2.296 457 E HA 0.352 4.701 4.350 -0.002 0.000 0.196 457 E C -0.436 176.173 176.600 0.014 0.000 1.143 457 E CA 0.056 56.465 56.400 0.014 0.000 1.145 457 E CB 0.460 30.168 29.700 0.013 0.000 1.215 457 E HN 0.379 nan 8.360 nan 0.000 0.447 458 A N 0.000 122.829 122.820 0.016 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.047 52.037 0.017 0.000 0.836 458 A CB 0.000 19.011 19.000 0.019 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486