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 2h12_1_E DATA FIRST_RESID 11 DATA SEQUENCE STATISVDGK SAEMPVLSGT LGPDVIDIRK LPAQLGVFTF DPGYGETAAC DATA SEQUENCE NSKITFIDGD KGVLLHRGYP IAQLAENASY EEVIYLLLNG ELPNKAQYDT DATA SEQUENCE FTNTLTNHTL LHEQIRNFFN GFRRDAHPMA ILCGTVGALS AFYPDANDIA DATA SEQUENCE IPANRDLAAM RLIAKIPTIA AWAYKYTQGE AFIYPRNDLN YAENFLSMMF DATA SEQUENCE ARMSEPYKVN PVLARAMNRI LILHADHEQN ASTSTVRLAG STGANPFACI DATA SEQUENCE AAGIAALWGP AHGGANEAVL KMLARIGKKE NIPAFIAQVK DKNSGVKLMG DATA SEQUENCE FGHRVYKNFD PRAKIMQQTC HEVLTELGIK DDPLLDLAVE LEKIALSDDY DATA SEQUENCE FVQRKLYPNV DFYSGIILKA MGIPTSMFTV LFAVARTTGW VSQWKEMIEE DATA SEQUENCE PGQRISRPRQ LYIGAPQRDY VPLAKR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.602 174.600 0.003 0.000 1.055 11 S CA 0.000 58.200 58.200 0.001 0.000 1.107 11 S CB 0.000 63.200 63.200 0.000 0.000 0.593 12 T N -0.773 113.784 114.554 0.004 0.000 2.831 12 T HA 0.961 5.307 4.350 -0.006 0.000 0.287 12 T C -0.133 174.571 174.700 0.007 0.000 1.070 12 T CA -0.530 61.574 62.100 0.006 0.000 1.010 12 T CB 1.237 70.108 68.868 0.006 0.000 1.264 12 T HN 2.018 nan 8.240 nan 0.000 0.532 13 A N 0.278 123.103 122.820 0.010 0.000 2.423 13 A HA 0.810 5.126 4.320 -0.006 0.000 0.304 13 A C -0.295 177.296 177.584 0.011 0.000 1.104 13 A CA -0.869 51.175 52.037 0.011 0.000 0.757 13 A CB 1.517 20.525 19.000 0.014 0.000 1.313 13 A HN 0.883 nan 8.150 nan 0.000 0.423 14 T N 1.555 116.116 114.554 0.011 0.000 2.807 14 T HA 0.601 4.947 4.350 -0.006 0.000 0.279 14 T C -0.545 174.162 174.700 0.012 0.000 0.993 14 T CA 0.034 62.140 62.100 0.010 0.000 0.970 14 T CB 0.560 69.433 68.868 0.007 0.000 0.950 14 T HN 0.426 nan 8.240 nan 0.000 0.441 15 I N 2.376 122.953 120.570 0.012 0.000 2.436 15 I HA 0.426 4.593 4.170 -0.006 0.000 0.289 15 I C -0.162 175.960 176.117 0.009 0.000 1.010 15 I CA -0.646 60.662 61.300 0.014 0.000 1.098 15 I CB 1.945 39.956 38.000 0.019 0.000 1.266 15 I HN 0.518 nan 8.210 nan 0.000 0.434 16 S N 5.280 120.984 115.700 0.007 0.000 2.519 16 S HA 0.671 5.138 4.470 -0.006 0.000 0.309 16 S C -0.860 173.740 174.600 0.000 0.000 1.100 16 S CA -0.650 57.552 58.200 0.002 0.000 1.059 16 S CB 2.322 65.523 63.200 0.002 0.000 1.008 16 S HN 0.414 nan 8.310 nan 0.000 0.478 17 V N 2.750 122.661 119.914 -0.005 0.000 2.851 17 V HA 0.481 4.597 4.120 -0.006 0.000 0.307 17 V C -1.095 174.991 176.094 -0.014 0.000 1.129 17 V CA -0.543 61.751 62.300 -0.009 0.000 0.932 17 V CB 1.844 33.661 31.823 -0.011 0.000 1.024 17 V HN 0.947 nan 8.190 nan 0.000 0.426 18 D N 4.324 124.714 120.400 -0.015 0.000 2.689 18 D HA -0.120 4.517 4.640 -0.006 0.000 0.237 18 D C 1.154 177.446 176.300 -0.014 0.000 1.148 18 D CA 2.330 56.320 54.000 -0.017 0.000 0.656 18 D CB -1.102 39.684 40.800 -0.023 0.000 1.050 18 D HN 2.007 nan 8.370 nan 0.000 0.426 19 G N -0.857 107.937 108.800 -0.011 0.000 2.320 19 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.242 19 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.242 19 G C 0.525 175.421 174.900 -0.008 0.000 1.033 19 G CA 0.643 45.737 45.100 -0.009 0.000 0.620 19 G HN 0.583 nan 8.290 nan 0.000 0.517 20 K N 0.869 121.263 120.400 -0.009 0.000 2.098 20 K HA 0.656 4.972 4.320 -0.006 0.000 0.261 20 K C -0.431 176.166 176.600 -0.005 0.000 0.987 20 K CA -0.077 56.205 56.287 -0.008 0.000 0.916 20 K CB 1.375 33.868 32.500 -0.011 0.000 1.039 20 K HN 0.168 nan 8.250 nan 0.000 0.455 21 S N 0.227 115.926 115.700 -0.003 0.000 2.548 21 S HA 0.767 5.234 4.470 -0.006 0.000 0.286 21 S C -1.517 173.084 174.600 0.001 0.000 1.098 21 S CA -0.778 57.422 58.200 -0.000 0.000 0.930 21 S CB 1.960 65.161 63.200 0.001 0.000 1.070 21 S HN 0.700 nan 8.310 nan 0.000 0.480 22 A N 1.867 124.689 122.820 0.004 0.000 2.574 22 A HA 0.735 5.051 4.320 -0.006 0.000 0.297 22 A C -1.506 176.083 177.584 0.008 0.000 1.062 22 A CA -0.778 51.263 52.037 0.006 0.000 0.686 22 A CB 1.091 20.095 19.000 0.007 0.000 1.285 22 A HN 0.556 nan 8.150 nan 0.000 0.403 23 E N 1.691 121.896 120.200 0.008 0.000 2.283 23 E HA 0.530 4.877 4.350 -0.006 0.000 0.278 23 E C -0.599 176.008 176.600 0.012 0.000 1.027 23 E CA -0.271 56.135 56.400 0.009 0.000 0.843 23 E CB 1.147 30.851 29.700 0.007 0.000 1.062 23 E HN 0.548 nan 8.360 nan 0.000 0.401 24 M N 2.925 122.533 119.600 0.013 0.000 2.393 24 M HA 0.408 4.885 4.480 -0.006 0.000 0.316 24 M C -2.422 173.885 176.300 0.013 0.000 1.087 24 M CA -2.863 52.447 55.300 0.016 0.000 0.937 24 M CB 1.355 33.968 32.600 0.020 0.000 1.668 24 M HN -0.062 nan 8.290 nan 0.000 0.438 25 P HA 0.203 nan 4.420 nan 0.000 0.269 25 P C -0.650 176.655 177.300 0.010 0.000 1.209 25 P CA -0.297 62.809 63.100 0.009 0.000 0.776 25 P CB 0.565 32.270 31.700 0.008 0.000 0.876 26 V N 4.604 124.522 119.914 0.007 0.000 2.384 26 V HA 0.325 4.442 4.120 -0.006 0.000 0.287 26 V C 0.198 176.295 176.094 0.004 0.000 1.020 26 V CA -0.430 61.874 62.300 0.007 0.000 0.850 26 V CB 0.949 32.776 31.823 0.007 0.000 0.987 26 V HN 0.334 nan 8.190 nan 0.000 0.436 27 L N 4.431 125.657 121.223 0.005 0.000 2.331 27 L HA 0.790 5.127 4.340 -0.006 0.000 0.275 27 L C 0.213 177.083 176.870 -0.001 0.000 1.022 27 L CA -0.338 54.502 54.840 0.001 0.000 0.812 27 L CB 2.153 44.213 42.059 0.001 0.000 1.257 27 L HN 0.732 nan 8.230 nan 0.000 0.435 28 S N 0.060 115.756 115.700 -0.007 0.000 2.542 28 S HA 0.850 5.317 4.470 -0.006 0.000 0.293 28 S C -0.243 174.345 174.600 -0.020 0.000 1.089 28 S CA -0.556 57.637 58.200 -0.011 0.000 0.961 28 S CB 2.031 65.222 63.200 -0.016 0.000 1.062 28 S HN 0.754 nan 8.310 nan 0.000 0.483 29 G N 0.360 109.144 108.800 -0.026 0.000 2.671 29 G HA2 0.481 4.437 3.960 -0.006 0.000 0.275 29 G HA3 0.481 4.437 3.960 -0.006 0.000 0.275 29 G C 0.521 175.372 174.900 -0.082 0.000 1.368 29 G CA -0.401 44.674 45.100 -0.042 0.000 1.044 29 G HN 0.682 nan 8.290 nan 0.000 0.543 30 T N -0.509 113.974 114.554 -0.119 0.000 2.857 30 T HA 0.134 4.481 4.350 -0.006 0.000 0.266 30 T C 0.701 175.252 174.700 -0.247 0.000 1.048 30 T CA 0.944 62.945 62.100 -0.164 0.000 1.139 30 T CB -0.278 68.481 68.868 -0.181 0.000 0.874 30 T HN 0.139 nan 8.240 nan 0.000 0.455 31 L N -1.519 119.491 121.223 -0.355 0.000 2.491 31 L HA 0.640 4.976 4.340 -0.006 0.000 0.254 31 L C 0.225 176.945 176.870 -0.250 0.000 1.048 31 L CA -0.754 53.779 54.840 -0.510 0.000 0.855 31 L CB 2.073 43.361 42.059 -1.285 0.000 1.466 31 L HN 0.362 nan 8.230 nan 0.000 0.409 32 G N 0.827 109.628 108.800 0.002 0.000 2.756 32 G HA2 -0.058 3.899 3.960 -0.006 0.000 0.678 32 G HA3 -0.058 3.899 3.960 -0.006 0.000 0.678 32 G C -2.972 171.990 174.900 0.103 0.000 1.349 32 G CA -1.096 44.153 45.100 0.249 0.000 0.847 32 G HN 0.452 nan 8.290 nan 0.000 0.548 33 P HA 0.369 nan 4.420 nan 0.000 0.269 33 P C -0.225 177.097 177.300 0.036 0.000 1.215 33 P CA -0.297 62.834 63.100 0.052 0.000 0.780 33 P CB 0.401 32.128 31.700 0.046 0.000 0.898 34 D N -0.448 119.966 120.400 0.023 0.000 2.358 34 D HA 0.311 4.948 4.640 -0.006 0.000 0.244 34 D C -0.264 176.047 176.300 0.019 0.000 1.163 34 D CA -0.020 53.989 54.000 0.016 0.000 0.945 34 D CB 0.614 41.421 40.800 0.011 0.000 1.152 34 D HN 0.156 nan 8.370 nan 0.000 0.451 35 V N -1.838 118.086 119.914 0.016 0.000 2.962 35 V HA 0.587 4.703 4.120 -0.006 0.000 0.313 35 V C -0.294 175.810 176.094 0.017 0.000 1.099 35 V CA -0.994 61.317 62.300 0.018 0.000 0.971 35 V CB 1.778 33.612 31.823 0.019 0.000 1.028 35 V HN 0.365 nan 8.190 nan 0.000 0.430 36 I N 2.626 123.208 120.570 0.021 0.000 2.307 36 I HA 0.320 4.486 4.170 -0.006 0.000 0.289 36 I C -0.276 175.856 176.117 0.024 0.000 1.021 36 I CA -0.152 61.161 61.300 0.021 0.000 1.224 36 I CB 1.196 39.210 38.000 0.025 0.000 1.376 36 I HN 0.734 nan 8.210 nan 0.000 0.470 37 D N 7.791 128.203 120.400 0.021 0.000 2.342 37 D HA 0.065 4.702 4.640 -0.006 0.000 0.260 37 D C 0.744 177.061 176.300 0.029 0.000 1.278 37 D CA 0.024 54.037 54.000 0.022 0.000 0.910 37 D CB 0.714 41.524 40.800 0.016 0.000 1.079 37 D HN 0.538 nan 8.370 nan 0.000 0.496 38 I N 0.737 121.329 120.570 0.037 0.000 3.891 38 I HA 0.251 4.417 4.170 -0.006 0.000 0.331 38 I C 1.459 177.609 176.117 0.056 0.000 1.406 38 I CA -0.638 60.692 61.300 0.050 0.000 1.139 38 I CB 0.184 38.223 38.000 0.064 0.000 1.056 38 I HN 0.055 nan 8.210 nan 0.000 0.399 39 R N 1.855 122.380 120.500 0.042 0.000 2.200 39 R HA -0.041 4.296 4.340 -0.006 0.000 0.234 39 R C 1.222 177.552 176.300 0.049 0.000 1.127 39 R CA 1.188 57.314 56.100 0.042 0.000 0.989 39 R CB -0.102 30.214 30.300 0.027 0.000 0.869 39 R HN 0.474 nan 8.270 nan 0.000 0.459 40 K N -0.080 120.347 120.400 0.045 0.000 2.387 40 K HA 0.062 4.379 4.320 -0.006 0.000 0.203 40 K C 1.113 177.743 176.600 0.050 0.000 1.030 40 K CA -0.244 56.069 56.287 0.044 0.000 1.099 40 K CB 0.418 32.936 32.500 0.030 0.000 0.863 40 K HN -0.040 nan 8.250 nan 0.000 0.529 41 L N 2.461 123.722 121.223 0.064 0.000 2.013 41 L HA -0.142 4.194 4.340 -0.006 0.000 0.212 41 L C -1.206 175.695 176.870 0.052 0.000 1.073 41 L CA 2.139 57.016 54.840 0.063 0.000 0.753 41 L CB -0.695 41.416 42.059 0.086 0.000 0.890 41 L HN 0.038 nan 8.230 nan 0.000 0.432 42 P HA -0.087 nan 4.420 nan 0.000 0.217 42 P C 1.480 178.787 177.300 0.012 0.000 1.150 42 P CA 1.839 64.961 63.100 0.037 0.000 0.832 42 P CB -0.172 31.619 31.700 0.152 0.000 0.787 43 A N -0.486 122.353 122.820 0.033 0.000 1.929 43 A HA -0.208 4.109 4.320 -0.006 0.000 0.216 43 A C 2.168 179.756 177.584 0.007 0.000 1.176 43 A CA 1.443 53.492 52.037 0.020 0.000 0.628 43 A CB -1.063 17.953 19.000 0.026 0.000 0.816 43 A HN 0.189 nan 8.150 nan 0.000 0.444 44 Q N -0.989 118.817 119.800 0.010 0.000 2.123 44 Q HA 0.189 4.526 4.340 -0.006 0.000 0.196 44 Q C 1.323 177.320 176.000 -0.006 0.000 0.958 44 Q CA 1.097 56.903 55.803 0.004 0.000 0.841 44 Q CB 0.009 28.753 28.738 0.010 0.000 0.915 44 Q HN 0.602 nan 8.270 nan 0.000 0.455 45 L N -1.642 119.573 121.223 -0.012 0.000 2.966 45 L HA 0.354 4.691 4.340 -0.006 0.000 0.262 45 L C 0.708 177.545 176.870 -0.055 0.000 1.165 45 L CA 0.102 54.927 54.840 -0.026 0.000 0.978 45 L CB 0.921 42.971 42.059 -0.016 0.000 1.337 45 L HN 0.352 nan 8.230 nan 0.000 0.563 46 G N 1.679 110.434 108.800 -0.074 0.000 2.198 46 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.260 46 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.260 46 G C 0.068 174.830 174.900 -0.231 0.000 1.025 46 G CA 0.485 45.506 45.100 -0.131 0.000 0.769 46 G HN 0.324 nan 8.290 nan 0.000 0.507 47 V N -4.090 115.684 119.914 -0.235 0.000 3.160 47 V HA 0.950 5.067 4.120 -0.006 0.000 0.310 47 V C -0.057 175.883 176.094 -0.257 0.000 1.181 47 V CA -2.105 60.014 62.300 -0.303 0.000 1.047 47 V CB 1.843 33.597 31.823 -0.115 0.000 1.068 47 V HN 0.313 nan 8.190 nan 0.000 0.441 48 F N -0.156 119.823 119.950 0.049 0.000 2.613 48 F HA 0.785 5.309 4.527 -0.006 0.000 0.342 48 F C 0.917 176.765 175.800 0.080 0.000 1.066 48 F CA -0.551 57.487 58.000 0.063 0.000 1.002 48 F CB 2.318 41.365 39.000 0.078 0.000 1.319 48 F HN 0.830 nan 8.300 nan 0.000 0.495 49 T N -1.661 113.076 114.554 0.305 0.000 2.862 49 T HA 0.494 4.841 4.350 -0.006 0.000 0.276 49 T C -1.195 173.671 174.700 0.278 0.000 0.974 49 T CA -0.477 61.753 62.100 0.217 0.000 0.966 49 T CB 1.672 70.623 68.868 0.139 0.000 1.072 49 T HN 0.408 nan 8.240 nan 0.000 0.538 50 F N 1.148 121.135 119.950 0.061 0.000 2.539 50 F HA 0.545 5.068 4.527 -0.006 0.000 0.328 50 F C -1.126 174.670 175.800 -0.007 0.000 1.148 50 F CA -1.136 56.882 58.000 0.029 0.000 0.940 50 F CB 1.650 40.667 39.000 0.030 0.000 1.194 50 F HN 0.680 nan 8.300 nan 0.000 0.438 51 D N 7.914 128.011 120.400 -0.505 0.000 2.846 51 D HA 0.270 4.907 4.640 -0.006 0.000 0.279 51 D C -2.780 173.160 176.300 -0.599 0.000 1.222 51 D CA -1.509 52.225 54.000 -0.442 0.000 0.769 51 D CB 0.899 41.595 40.800 -0.173 0.000 1.299 51 D HN 0.157 nan 8.370 nan 0.000 0.537 52 P HA 0.261 nan 4.420 nan 0.000 0.264 52 P C 1.042 178.087 177.300 -0.425 0.000 1.193 52 P CA 0.664 63.387 63.100 -0.628 0.000 0.763 52 P CB 1.256 32.630 31.700 -0.543 0.000 0.810 53 G N 2.716 111.259 108.800 -0.430 0.000 2.234 53 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.235 53 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.235 53 G C 0.478 175.349 174.900 -0.048 0.000 0.997 53 G CA 0.178 45.164 45.100 -0.191 0.000 0.623 53 G HN 0.449 nan 8.290 nan 0.000 0.514 54 Y N -1.400 118.834 120.300 -0.110 0.000 4.819 54 Y HA -0.316 4.230 4.550 -0.006 0.000 0.230 54 Y C 2.340 178.200 175.900 -0.068 0.000 1.009 54 Y CA 1.231 59.280 58.100 -0.086 0.000 1.971 54 Y CB -1.687 36.731 38.460 -0.070 0.000 1.587 54 Y HN 0.926 nan 8.280 nan 0.000 0.587 55 G N -0.041 108.789 108.800 0.050 0.000 2.527 55 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.219 55 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.219 55 G C 1.051 175.961 174.900 0.017 0.000 1.117 55 G CA 1.421 46.534 45.100 0.022 0.000 0.759 55 G HN 0.492 nan 8.290 nan 0.000 0.556 56 E N -0.535 119.677 120.200 0.020 0.000 2.603 56 E HA 0.197 4.543 4.350 -0.006 0.000 0.211 56 E C -0.075 176.545 176.600 0.033 0.000 0.995 56 E CA -0.002 56.409 56.400 0.019 0.000 0.990 56 E CB 1.044 30.750 29.700 0.010 0.000 1.036 56 E HN 0.099 nan 8.360 nan 0.000 0.475 57 T N 0.954 115.539 114.554 0.053 0.000 2.786 57 T HA 0.636 4.983 4.350 -0.006 0.000 0.283 57 T C -0.295 174.426 174.700 0.036 0.000 0.992 57 T CA -0.746 61.390 62.100 0.060 0.000 0.954 57 T CB 1.486 70.423 68.868 0.115 0.000 0.934 57 T HN 0.096 nan 8.240 nan 0.000 0.440 58 A N 2.275 125.108 122.820 0.021 0.000 2.347 58 A HA 0.643 4.960 4.320 -0.006 0.000 0.287 58 A C 1.340 178.919 177.584 -0.008 0.000 1.199 58 A CA -0.515 51.525 52.037 0.005 0.000 0.851 58 A CB 0.029 19.035 19.000 0.011 0.000 1.118 58 A HN 1.011 nan 8.150 nan 0.000 0.525 59 A N 1.929 124.728 122.820 -0.035 0.000 2.178 59 A HA 0.385 4.702 4.320 -0.006 0.000 0.211 59 A C 0.978 178.533 177.584 -0.047 0.000 1.157 59 A CA 1.139 53.139 52.037 -0.062 0.000 0.780 59 A CB -0.911 18.012 19.000 -0.129 0.000 0.828 59 A HN 1.937 nan 8.150 nan 0.000 0.476 60 C N -3.131 116.151 119.300 -0.030 0.000 3.259 60 C HA 0.566 5.022 4.460 -0.006 0.000 0.344 60 C C -1.260 173.723 174.990 -0.011 0.000 1.401 60 C CA -1.559 57.445 59.018 -0.024 0.000 1.219 60 C CB 0.546 28.268 27.740 -0.029 0.000 1.521 60 C HN 0.215 nan 8.230 nan 0.000 0.455 61 N N 1.023 119.716 118.700 -0.012 0.000 2.487 61 N HA 0.752 5.489 4.740 -0.006 0.000 0.292 61 N C -0.733 174.775 175.510 -0.003 0.000 1.108 61 N CA 0.202 53.249 53.050 -0.006 0.000 0.956 61 N CB 1.869 40.349 38.487 -0.012 0.000 1.176 61 N HN 0.911 nan 8.380 nan 0.000 0.484 62 S N 0.084 115.789 115.700 0.009 0.000 2.537 62 S HA 0.368 4.834 4.470 -0.006 0.000 0.270 62 S C -0.292 174.322 174.600 0.024 0.000 1.142 62 S CA -0.618 57.591 58.200 0.016 0.000 0.870 62 S CB 1.020 64.238 63.200 0.029 0.000 1.112 62 S HN 0.515 nan 8.310 nan 0.000 0.466 63 K N 2.731 123.144 120.400 0.022 0.000 2.402 63 K HA 0.380 4.696 4.320 -0.006 0.000 0.204 63 K C 1.133 177.761 176.600 0.047 0.000 1.056 63 K CA 0.050 56.351 56.287 0.023 0.000 1.069 63 K CB 0.252 32.755 32.500 0.005 0.000 0.888 63 K HN 0.531 nan 8.250 nan 0.000 0.546 64 I N 0.554 121.162 120.570 0.062 0.000 2.141 64 I HA -0.109 4.058 4.170 -0.006 0.000 0.236 64 I C 0.632 176.841 176.117 0.153 0.000 1.071 64 I CA 1.108 62.463 61.300 0.092 0.000 1.345 64 I CB 0.162 38.211 38.000 0.083 0.000 1.066 64 I HN -0.067 nan 8.210 nan 0.000 0.406 65 T N 0.551 115.198 114.554 0.155 0.000 2.900 65 T HA 0.441 4.787 4.350 -0.006 0.000 0.295 65 T C -1.292 173.488 174.700 0.133 0.000 1.044 65 T CA -0.281 61.930 62.100 0.184 0.000 0.995 65 T CB 2.377 71.382 68.868 0.228 0.000 1.072 65 T HN -0.022 nan 8.240 nan 0.000 0.473 66 F N 3.241 123.164 119.950 -0.046 0.000 2.520 66 F HA 0.797 5.321 4.527 -0.006 0.000 0.322 66 F C -1.591 174.147 175.800 -0.103 0.000 1.103 66 F CA -1.405 56.553 58.000 -0.070 0.000 0.926 66 F CB 0.834 39.799 39.000 -0.058 0.000 1.154 66 F HN 0.435 nan 8.300 nan 0.000 0.453 67 I N 5.173 125.015 120.570 -1.213 0.000 2.533 67 I HA 0.263 4.429 4.170 -0.006 0.000 0.290 67 I C -1.403 173.960 176.117 -1.256 0.000 1.056 67 I CA -0.745 59.956 61.300 -0.998 0.000 1.057 67 I CB 1.985 39.567 38.000 -0.698 0.000 1.240 67 I HN 0.461 nan 8.210 nan 0.000 0.423 68 D N 4.805 124.742 120.400 -0.771 0.000 2.460 68 D HA 0.260 4.896 4.640 -0.006 0.000 0.232 68 D C 0.935 177.149 176.300 -0.144 0.000 1.079 68 D CA -0.284 53.507 54.000 -0.347 0.000 0.864 68 D CB 2.010 42.808 40.800 -0.003 0.000 1.048 68 D HN 0.749 nan 8.370 nan 0.000 0.523 69 G N 3.253 111.961 108.800 -0.155 0.000 2.402 69 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.216 69 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.216 69 G C 1.096 176.024 174.900 0.047 0.000 1.162 69 G CA 0.418 45.486 45.100 -0.054 0.000 0.777 69 G HN 0.438 nan 8.290 nan 0.000 0.539 70 D N 0.499 120.907 120.400 0.012 0.000 2.144 70 D HA -0.006 4.630 4.640 -0.006 0.000 0.200 70 D C 2.332 178.633 176.300 0.002 0.000 0.978 70 D CA 0.830 54.836 54.000 0.010 0.000 0.833 70 D CB -0.047 40.764 40.800 0.018 0.000 0.961 70 D HN 0.307 nan 8.370 nan 0.000 0.470 71 K N -0.548 119.864 120.400 0.021 0.000 2.379 71 K HA 0.196 4.513 4.320 -0.006 0.000 0.194 71 K C 0.864 177.470 176.600 0.010 0.000 1.031 71 K CA 0.451 56.750 56.287 0.020 0.000 1.037 71 K CB 0.729 33.257 32.500 0.046 0.000 0.824 71 K HN 0.090 nan 8.250 nan 0.000 0.516 72 G N 1.762 110.585 108.800 0.039 0.000 2.256 72 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.272 72 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.272 72 G C -0.284 174.626 174.900 0.017 0.000 1.076 72 G CA -0.136 44.965 45.100 0.002 0.000 0.882 72 G HN 0.100 nan 8.290 nan 0.000 0.497 73 V N 0.517 120.479 119.914 0.079 0.000 2.459 73 V HA 0.789 4.906 4.120 -0.006 0.000 0.295 73 V C 0.086 176.198 176.094 0.030 0.000 1.029 73 V CA -0.851 61.480 62.300 0.052 0.000 0.874 73 V CB 1.799 33.677 31.823 0.091 0.000 0.985 73 V HN 0.606 nan 8.190 nan 0.000 0.438 74 L N 6.831 128.067 121.223 0.021 0.000 2.406 74 L HA 0.710 5.047 4.340 -0.006 0.000 0.272 74 L C -1.202 175.605 176.870 -0.105 0.000 0.980 74 L CA 0.039 54.853 54.840 -0.044 0.000 0.831 74 L CB 1.521 43.606 42.059 0.043 0.000 1.253 74 L HN 0.548 nan 8.230 nan 0.000 0.406 75 L N 4.531 125.684 121.223 -0.116 0.000 2.381 75 L HA 0.588 4.924 4.340 -0.006 0.000 0.268 75 L C -1.011 175.765 176.870 -0.156 0.000 0.997 75 L CA -0.894 53.898 54.840 -0.079 0.000 0.818 75 L CB 2.017 44.129 42.059 0.089 0.000 1.310 75 L HN 0.514 nan 8.230 nan 0.000 0.416 76 H N 4.397 123.553 119.070 0.144 0.000 2.638 76 H HA 0.371 4.924 4.556 -0.006 0.000 0.317 76 H C -0.249 175.179 175.328 0.167 0.000 1.006 76 H CA -0.635 55.497 56.048 0.141 0.000 1.222 76 H CB 1.536 31.382 29.762 0.139 0.000 1.419 76 H HN 0.451 nan 8.280 nan 0.000 0.489 77 R N 2.045 122.674 120.500 0.215 0.000 3.516 77 R HA -0.215 4.122 4.340 -0.006 0.000 0.271 77 R C 1.112 177.370 176.300 -0.071 0.000 1.098 77 R CA 0.890 57.058 56.100 0.114 0.000 0.732 77 R CB -2.321 28.097 30.300 0.197 0.000 1.152 77 R HN 1.183 nan 8.270 nan 0.000 0.455 78 G N -1.919 106.830 108.800 -0.086 0.000 2.241 78 G HA2 -0.382 3.575 3.960 -0.006 0.000 0.244 78 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.244 78 G C -0.107 174.621 174.900 -0.287 0.000 0.998 78 G CA 0.349 45.303 45.100 -0.244 0.000 0.621 78 G HN 0.344 nan 8.290 nan 0.000 0.519 79 Y N 1.973 122.297 120.300 0.040 0.000 2.336 79 Y HA 0.509 5.056 4.550 -0.005 0.000 0.335 79 Y C -1.874 174.033 175.900 0.012 0.000 1.046 79 Y CA -2.391 55.726 58.100 0.029 0.000 1.198 79 Y CB 0.890 39.375 38.460 0.041 0.000 1.182 79 Y HN -0.018 nan 8.280 nan 0.000 0.502 80 P HA -0.048 nan 4.420 nan 0.000 0.266 80 P C 0.866 178.200 177.300 0.058 0.000 1.195 80 P CA 0.068 63.205 63.100 0.062 0.000 0.768 80 P CB 0.786 32.516 31.700 0.050 0.000 0.838 81 I N 4.278 124.849 120.570 0.002 0.000 2.264 81 I HA -0.284 3.883 4.170 -0.006 0.000 0.248 81 I C 1.912 178.049 176.117 0.034 0.000 1.111 81 I CA 1.880 63.196 61.300 0.027 0.000 1.382 81 I CB -0.823 37.175 38.000 -0.003 0.000 1.060 81 I HN 0.399 nan 8.210 nan 0.000 0.418 82 A N -0.395 122.432 122.820 0.012 0.000 1.908 82 A HA -0.282 4.034 4.320 -0.006 0.000 0.218 82 A C 2.245 179.834 177.584 0.009 0.000 1.181 82 A CA 2.007 54.045 52.037 0.001 0.000 0.627 82 A CB -0.742 18.251 19.000 -0.012 0.000 0.818 82 A HN 0.648 nan 8.150 nan 0.000 0.445 83 Q N -0.549 119.265 119.800 0.023 0.000 2.119 83 Q HA -0.067 4.269 4.340 -0.006 0.000 0.201 83 Q C 2.102 178.103 176.000 0.002 0.000 0.972 83 Q CA 1.353 57.166 55.803 0.018 0.000 0.847 83 Q CB -0.302 28.463 28.738 0.046 0.000 0.903 83 Q HN 0.694 nan 8.270 nan 0.000 0.433 84 L N -0.002 121.235 121.223 0.024 0.000 2.056 84 L HA -0.114 4.223 4.340 -0.006 0.000 0.207 84 L C 2.510 179.385 176.870 0.009 0.000 1.078 84 L CA 0.885 55.729 54.840 0.008 0.000 0.749 84 L CB -0.582 41.519 42.059 0.071 0.000 0.901 84 L HN 0.182 nan 8.230 nan 0.000 0.433 85 A N -0.120 122.716 122.820 0.027 0.000 1.969 85 A HA -0.229 4.088 4.320 -0.006 0.000 0.218 85 A C 2.189 179.777 177.584 0.006 0.000 1.169 85 A CA 1.870 53.920 52.037 0.023 0.000 0.635 85 A CB -0.337 18.676 19.000 0.021 0.000 0.810 85 A HN 0.394 nan 8.150 nan 0.000 0.445 86 E N 0.366 120.563 120.200 -0.005 0.000 2.076 86 E HA -0.070 4.276 4.350 -0.006 0.000 0.190 86 E C 1.675 178.260 176.600 -0.026 0.000 0.979 86 E CA 1.593 57.985 56.400 -0.013 0.000 0.807 86 E CB -0.106 29.584 29.700 -0.016 0.000 0.761 86 E HN 0.611 nan 8.360 nan 0.000 0.454 87 N N -0.155 118.521 118.700 -0.040 0.000 2.454 87 N HA 0.158 4.894 4.740 -0.006 0.000 0.177 87 N C 0.024 175.477 175.510 -0.095 0.000 1.049 87 N CA 0.673 53.684 53.050 -0.065 0.000 0.887 87 N CB 0.236 38.679 38.487 -0.074 0.000 1.095 87 N HN 0.130 nan 8.380 nan 0.000 0.446 88 A N 1.332 124.093 122.820 -0.099 0.000 2.286 88 A HA 0.497 4.813 4.320 -0.006 0.000 0.286 88 A C 0.550 178.050 177.584 -0.139 0.000 1.097 88 A CA -0.395 51.560 52.037 -0.137 0.000 0.821 88 A CB 0.428 19.347 19.000 -0.134 0.000 1.076 88 A HN 0.235 nan 8.150 nan 0.000 0.490 89 S N -0.125 115.452 115.700 -0.206 0.000 2.646 89 S HA 0.406 4.872 4.470 -0.006 0.000 0.276 89 S C 0.731 175.160 174.600 -0.284 0.000 1.222 89 S CA 0.042 58.045 58.200 -0.328 0.000 1.014 89 S CB 0.221 63.214 63.200 -0.345 0.000 0.991 89 S HN 0.794 nan 8.310 nan 0.000 0.533 90 Y N 0.288 120.627 120.300 0.065 0.000 2.165 90 Y HA -0.030 4.516 4.550 -0.007 0.000 0.286 90 Y C 1.995 177.898 175.900 0.006 0.000 1.155 90 Y CA 1.432 59.548 58.100 0.026 0.000 1.164 90 Y CB -1.454 37.033 38.460 0.046 0.000 0.978 90 Y HN 0.622 nan 8.280 nan 0.000 0.513 91 E N 0.815 121.054 120.200 0.066 0.000 2.118 91 E HA -0.181 4.166 4.350 -0.006 0.000 0.195 91 E C 2.007 178.729 176.600 0.204 0.000 0.992 91 E CA 1.649 58.183 56.400 0.224 0.000 0.804 91 E CB -0.238 29.637 29.700 0.292 0.000 0.741 91 E HN 0.650 nan 8.360 nan 0.000 0.458 92 E N -0.086 120.190 120.200 0.127 0.000 2.077 92 E HA -0.155 4.192 4.350 -0.006 0.000 0.193 92 E C 2.020 178.595 176.600 -0.042 0.000 0.989 92 E CA 1.180 57.569 56.400 -0.018 0.000 0.800 92 E CB 0.059 29.642 29.700 -0.195 0.000 0.746 92 E HN 0.095 nan 8.360 nan 0.000 0.452 93 V N 1.276 121.173 119.914 -0.028 0.000 2.515 93 V HA -0.218 3.899 4.120 -0.006 0.000 0.250 93 V C 2.128 178.207 176.094 -0.025 0.000 1.058 93 V CA 1.248 63.534 62.300 -0.025 0.000 1.064 93 V CB -0.335 31.482 31.823 -0.011 0.000 0.675 93 V HN 0.268 nan 8.190 nan 0.000 0.461 94 I N -0.962 119.608 120.570 0.000 0.000 2.202 94 I HA -0.265 3.901 4.170 -0.006 0.000 0.242 94 I C 2.443 178.535 176.117 -0.041 0.000 1.091 94 I CA 1.973 63.285 61.300 0.021 0.000 1.368 94 I CB -0.487 37.584 38.000 0.117 0.000 1.058 94 I HN 0.334 nan 8.210 nan 0.000 0.410 95 Y N 1.568 121.605 120.300 -0.437 0.000 2.128 95 Y HA -0.300 4.247 4.550 -0.006 0.000 0.284 95 Y C 2.370 178.084 175.900 -0.310 0.000 1.154 95 Y CA 1.691 59.325 58.100 -0.777 0.000 1.149 95 Y CB -0.362 37.498 38.460 -1.000 0.000 0.976 95 Y HN 0.062 nan 8.280 nan 0.000 0.505 96 L N 0.062 121.327 121.223 0.070 0.000 1.989 96 L HA -0.228 4.109 4.340 -0.006 0.000 0.211 96 L C 2.204 179.089 176.870 0.025 0.000 1.071 96 L CA 1.918 56.812 54.840 0.090 0.000 0.749 96 L CB -0.902 41.201 42.059 0.073 0.000 0.890 96 L HN 0.348 nan 8.230 nan 0.000 0.431 97 L N -1.442 119.774 121.223 -0.011 0.000 2.083 97 L HA -0.202 4.135 4.340 -0.006 0.000 0.209 97 L C 2.431 179.286 176.870 -0.025 0.000 1.083 97 L CA 0.883 55.713 54.840 -0.017 0.000 0.752 97 L CB -0.544 41.478 42.059 -0.062 0.000 0.899 97 L HN 0.345 nan 8.230 nan 0.000 0.433 98 L N -0.276 120.910 121.223 -0.062 0.000 2.072 98 L HA -0.093 4.243 4.340 -0.006 0.000 0.205 98 L C 2.050 178.847 176.870 -0.123 0.000 1.079 98 L CA 1.745 56.545 54.840 -0.066 0.000 0.752 98 L CB -0.453 41.582 42.059 -0.040 0.000 0.906 98 L HN 0.270 nan 8.230 nan 0.000 0.436 99 N N -1.301 117.260 118.700 -0.233 0.000 2.414 99 N HA 0.179 4.915 4.740 -0.006 0.000 0.177 99 N C 1.389 176.848 175.510 -0.084 0.000 1.062 99 N CA 0.990 53.900 53.050 -0.233 0.000 0.890 99 N CB 0.855 39.012 38.487 -0.550 0.000 1.070 99 N HN 0.405 nan 8.380 nan 0.000 0.454 100 G N 0.093 108.883 108.800 -0.018 0.000 2.253 100 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.209 100 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.209 100 G C -0.156 174.811 174.900 0.111 0.000 0.997 100 G CA -0.216 44.910 45.100 0.044 0.000 0.640 100 G HN 0.246 nan 8.290 nan 0.000 0.496 101 E N -0.381 119.914 120.200 0.160 0.000 2.429 101 E HA 0.616 4.962 4.350 -0.006 0.000 0.276 101 E C -0.200 176.533 176.600 0.223 0.000 0.953 101 E CA -0.834 55.690 56.400 0.206 0.000 0.787 101 E CB 1.623 31.422 29.700 0.165 0.000 1.307 101 E HN 0.232 nan 8.360 nan 0.000 0.458 102 L N 2.776 124.057 121.223 0.096 0.000 2.439 102 L HA 0.257 4.594 4.340 -0.006 0.000 0.269 102 L C -1.807 174.932 176.870 -0.219 0.000 1.179 102 L CA -1.394 53.389 54.840 -0.093 0.000 0.828 102 L CB 0.257 42.179 42.059 -0.227 0.000 1.106 102 L HN 0.170 nan 8.230 nan 0.000 0.467 103 P HA 0.161 nan 4.420 nan 0.000 0.282 103 P C -1.436 175.643 177.300 -0.369 0.000 1.249 103 P CA -0.677 61.963 63.100 -0.766 0.000 0.806 103 P CB 1.109 32.016 31.700 -1.323 0.000 0.984 104 N N 1.319 119.876 118.700 -0.237 0.000 2.364 104 N HA 0.079 4.815 4.740 -0.006 0.000 0.264 104 N C 1.124 176.577 175.510 -0.095 0.000 1.263 104 N CA -0.555 52.414 53.050 -0.135 0.000 0.959 104 N CB 0.415 38.859 38.487 -0.070 0.000 1.204 104 N HN 0.350 nan 8.380 nan 0.000 0.550 105 K N -0.796 119.572 120.400 -0.054 0.000 2.063 105 K HA -0.190 4.127 4.320 -0.006 0.000 0.208 105 K C 1.642 178.280 176.600 0.063 0.000 1.048 105 K CA 1.577 57.870 56.287 0.011 0.000 0.928 105 K CB -0.581 31.920 32.500 0.002 0.000 0.713 105 K HN 0.632 nan 8.250 nan 0.000 0.442 106 A N 1.039 123.880 122.820 0.034 0.000 1.898 106 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 106 A C 2.034 179.657 177.584 0.065 0.000 1.181 106 A CA 1.495 53.561 52.037 0.048 0.000 0.620 106 A CB -0.504 18.518 19.000 0.037 0.000 0.819 106 A HN 0.492 nan 8.150 nan 0.000 0.442 107 Q N -2.086 117.738 119.800 0.040 0.000 2.084 107 Q HA -0.194 4.143 4.340 -0.006 0.000 0.202 107 Q C 2.014 178.057 176.000 0.072 0.000 0.978 107 Q CA 1.758 57.595 55.803 0.057 0.000 0.844 107 Q CB -0.346 28.355 28.738 -0.062 0.000 0.898 107 Q HN 0.809 nan 8.270 nan 0.000 0.426 108 Y N 1.967 122.182 120.300 -0.143 0.000 2.145 108 Y HA -0.245 4.301 4.550 -0.006 0.000 0.286 108 Y C 1.633 177.581 175.900 0.081 0.000 1.145 108 Y CA 1.726 59.774 58.100 -0.087 0.000 1.148 108 Y CB -0.106 38.269 38.460 -0.142 0.000 0.981 108 Y HN 0.096 nan 8.280 nan 0.000 0.507 109 D N -1.064 119.369 120.400 0.054 0.000 2.144 109 D HA -0.146 4.490 4.640 -0.006 0.000 0.199 109 D C 2.133 178.439 176.300 0.009 0.000 0.984 109 D CA 1.902 55.896 54.000 -0.009 0.000 0.834 109 D CB -0.486 40.345 40.800 0.052 0.000 0.955 109 D HN 0.350 nan 8.370 nan 0.000 0.465 110 T N 0.428 115.027 114.554 0.075 0.000 2.777 110 T HA -0.131 4.216 4.350 -0.006 0.000 0.266 110 T C 1.696 176.472 174.700 0.126 0.000 1.040 110 T CA 0.576 62.735 62.100 0.098 0.000 1.141 110 T CB -0.415 68.533 68.868 0.133 0.000 0.868 110 T HN 0.098 nan 8.240 nan 0.000 0.444 111 F N 2.471 122.437 119.950 0.026 0.000 2.075 111 F HA -0.192 4.332 4.527 -0.006 0.000 0.297 111 F C 2.713 178.491 175.800 -0.037 0.000 1.113 111 F CA 1.935 59.965 58.000 0.050 0.000 1.218 111 F CB -0.815 38.292 39.000 0.179 0.000 0.984 111 F HN 0.227 nan 8.300 nan 0.000 0.472 112 T N -1.796 112.735 114.554 -0.039 0.000 2.867 112 T HA -0.155 4.192 4.350 -0.006 0.000 0.268 112 T C 1.786 176.424 174.700 -0.103 0.000 1.057 112 T CA 1.372 63.386 62.100 -0.143 0.000 1.136 112 T CB -0.623 68.093 68.868 -0.254 0.000 0.874 112 T HN 0.214 nan 8.240 nan 0.000 0.466 113 N N 1.254 119.914 118.700 -0.067 0.000 2.188 113 N HA -0.030 4.706 4.740 -0.006 0.000 0.184 113 N C 2.064 177.546 175.510 -0.047 0.000 1.018 113 N CA 1.617 54.643 53.050 -0.040 0.000 0.858 113 N CB -0.922 37.557 38.487 -0.013 0.000 0.989 113 N HN 0.470 nan 8.380 nan 0.000 0.426 114 T N 1.886 116.405 114.554 -0.058 0.000 2.746 114 T HA 0.006 4.352 4.350 -0.006 0.000 0.267 114 T C 2.114 176.811 174.700 -0.004 0.000 1.039 114 T CA 0.609 62.699 62.100 -0.017 0.000 1.142 114 T CB -0.209 68.629 68.868 -0.051 0.000 0.866 114 T HN 0.129 nan 8.240 nan 0.000 0.444 115 L N 1.175 122.307 121.223 -0.153 0.000 2.017 115 L HA -0.135 4.202 4.340 -0.006 0.000 0.208 115 L C 3.124 179.993 176.870 -0.003 0.000 1.073 115 L CA 1.809 56.590 54.840 -0.097 0.000 0.745 115 L CB -1.182 40.786 42.059 -0.151 0.000 0.894 115 L HN 0.450 nan 8.230 nan 0.000 0.432 116 T N -3.647 110.897 114.554 -0.017 0.000 2.929 116 T HA -0.171 4.175 4.350 -0.006 0.000 0.271 116 T C 1.653 176.323 174.700 -0.049 0.000 1.085 116 T CA 1.177 63.272 62.100 -0.009 0.000 1.125 116 T CB -0.393 68.474 68.868 -0.002 0.000 0.874 116 T HN 0.202 nan 8.240 nan 0.000 0.494 117 N N 0.931 119.570 118.700 -0.102 0.000 2.515 117 N HA -0.037 4.700 4.740 -0.006 0.000 0.185 117 N C 0.661 175.880 175.510 -0.486 0.000 1.109 117 N CA 0.611 53.505 53.050 -0.259 0.000 0.903 117 N CB -0.083 38.217 38.487 -0.311 0.000 0.969 117 N HN 0.631 nan 8.380 nan 0.000 0.450 118 H N -1.927 117.125 119.070 -0.030 0.000 3.230 118 H HA 0.128 4.680 4.556 -0.006 0.000 0.259 118 H C 1.257 176.561 175.328 -0.041 0.000 1.195 118 H CA 0.292 56.322 56.048 -0.029 0.000 1.112 118 H CB 0.475 30.207 29.762 -0.051 0.000 1.638 118 H HN 0.222 nan 8.280 nan 0.000 0.624 119 T N -1.049 113.517 114.554 0.020 0.000 2.995 119 T HA 0.042 4.389 4.350 -0.006 0.000 0.269 119 T C 1.083 175.738 174.700 -0.075 0.000 1.091 119 T CA 0.206 62.286 62.100 -0.033 0.000 1.128 119 T CB -0.023 68.822 68.868 -0.039 0.000 0.891 119 T HN 0.039 nan 8.240 nan 0.000 0.492 120 L N 1.674 122.881 121.223 -0.028 0.000 2.397 120 L HA 0.427 4.764 4.340 -0.006 0.000 0.271 120 L C 0.125 176.966 176.870 -0.048 0.000 1.148 120 L CA -0.706 54.123 54.840 -0.018 0.000 0.825 120 L CB 0.845 42.942 42.059 0.063 0.000 1.117 120 L HN 0.174 nan 8.230 nan 0.000 0.456 121 L N 2.188 123.331 121.223 -0.132 0.000 2.360 121 L HA 0.360 4.697 4.340 -0.006 0.000 0.271 121 L C 0.369 177.242 176.870 0.003 0.000 1.057 121 L CA -0.830 53.934 54.840 -0.127 0.000 0.803 121 L CB 0.909 42.775 42.059 -0.322 0.000 1.207 121 L HN 0.514 nan 8.230 nan 0.000 0.445 122 H N 2.648 121.622 119.070 -0.161 0.000 2.929 122 H HA -0.006 4.546 4.556 -0.006 0.000 0.317 122 H C 0.585 175.901 175.328 -0.020 0.000 1.031 122 H CA 0.155 56.126 56.048 -0.130 0.000 1.466 122 H CB 1.195 30.727 29.762 -0.383 0.000 1.482 122 H HN 0.610 nan 8.280 nan 0.000 0.561 123 E N 3.763 124.016 120.200 0.088 0.000 2.219 123 E HA -0.256 4.090 4.350 -0.006 0.000 0.198 123 E C 1.706 178.509 176.600 0.339 0.000 0.998 123 E CA 0.905 57.454 56.400 0.248 0.000 0.818 123 E CB 0.081 29.876 29.700 0.159 0.000 0.741 123 E HN 0.724 nan 8.360 nan 0.000 0.477 124 Q N 0.176 120.273 119.800 0.494 0.000 2.291 124 Q HA -0.106 4.231 4.340 -0.006 0.000 0.206 124 Q C 1.932 178.140 176.000 0.346 0.000 0.976 124 Q CA 0.599 56.650 55.803 0.413 0.000 0.875 124 Q CB 0.018 29.041 28.738 0.476 0.000 0.927 124 Q HN 0.158 nan 8.270 nan 0.000 0.450 125 I N 0.617 121.351 120.570 0.272 0.000 2.567 125 I HA -0.258 3.909 4.170 -0.006 0.000 0.257 125 I C 1.914 178.348 176.117 0.528 0.000 1.184 125 I CA 1.341 62.797 61.300 0.260 0.000 1.451 125 I CB -0.670 37.377 38.000 0.079 0.000 1.089 125 I HN 0.336 nan 8.210 nan 0.000 0.441 126 R N 0.597 121.436 120.500 0.564 0.000 2.091 126 R HA -0.181 4.155 4.340 -0.006 0.000 0.238 126 R C 1.889 178.491 176.300 0.504 0.000 1.136 126 R CA 1.380 57.857 56.100 0.629 0.000 0.959 126 R CB -0.298 30.218 30.300 0.360 0.000 0.856 126 R HN 0.447 nan 8.270 nan 0.000 0.437 127 N N 0.405 119.313 118.700 0.348 0.000 2.205 127 N HA -0.193 4.544 4.740 -0.006 0.000 0.186 127 N C 1.489 177.122 175.510 0.205 0.000 1.015 127 N CA 1.099 54.290 53.050 0.236 0.000 0.862 127 N CB -0.346 38.254 38.487 0.188 0.000 0.986 127 N HN 0.144 nan 8.380 nan 0.000 0.429 128 F N 0.785 120.802 119.950 0.113 0.000 2.134 128 F HA -0.092 4.431 4.527 -0.006 0.000 0.299 128 F C 1.791 177.555 175.800 -0.060 0.000 1.097 128 F CA 1.083 59.061 58.000 -0.037 0.000 1.264 128 F CB -0.357 38.578 39.000 -0.107 0.000 1.001 128 F HN -0.124 nan 8.300 nan 0.000 0.479 129 F N 0.487 120.561 119.950 0.207 0.000 2.202 129 F HA -0.245 4.279 4.527 -0.005 0.000 0.301 129 F C 2.100 177.674 175.800 -0.377 0.000 1.082 129 F CA 1.271 59.251 58.000 -0.034 0.000 1.313 129 F CB -0.916 38.050 39.000 -0.056 0.000 1.024 129 F HN -0.037 nan 8.300 nan 0.000 0.495 130 N N 0.179 118.892 118.700 0.023 0.000 2.573 130 N HA -0.061 4.675 4.740 -0.006 0.000 0.187 130 N C 2.017 177.504 175.510 -0.038 0.000 1.107 130 N CA 0.935 54.029 53.050 0.072 0.000 0.918 130 N CB -0.537 38.016 38.487 0.111 0.000 0.966 130 N HN 0.351 nan 8.380 nan 0.000 0.448 131 G N -1.059 107.568 108.800 -0.289 0.000 2.712 131 G HA2 0.027 3.984 3.960 -0.006 0.000 0.212 131 G HA3 0.027 3.984 3.960 -0.006 0.000 0.212 131 G C 0.221 174.851 174.900 -0.449 0.000 1.142 131 G CA -0.186 44.636 45.100 -0.464 0.000 0.789 131 G HN 0.107 nan 8.290 nan 0.000 0.535 132 F N 0.544 120.420 119.950 -0.124 0.000 2.379 132 F HA 0.524 5.048 4.527 -0.005 0.000 0.332 132 F C 1.080 177.017 175.800 0.228 0.000 1.096 132 F CA -1.018 57.000 58.000 0.030 0.000 1.105 132 F CB 1.235 40.255 39.000 0.034 0.000 1.189 132 F HN -0.229 nan 8.300 nan 0.000 0.515 133 R N 1.479 122.210 120.500 0.385 0.000 2.615 133 R HA 0.226 4.562 4.340 -0.006 0.000 0.270 133 R C 1.199 177.698 176.300 0.331 0.000 1.081 133 R CA -0.687 55.577 56.100 0.274 0.000 1.154 133 R CB 0.631 31.037 30.300 0.177 0.000 1.063 133 R HN 0.571 nan 8.270 nan 0.000 0.519 134 R N 1.371 121.961 120.500 0.149 0.000 2.189 134 R HA -0.105 4.232 4.340 -0.006 0.000 0.223 134 R C 0.627 176.954 176.300 0.045 0.000 1.092 134 R CA 1.163 57.260 56.100 -0.006 0.000 0.989 134 R CB -0.241 29.962 30.300 -0.162 0.000 0.876 134 R HN 0.679 nan 8.270 nan 0.000 0.457 135 D N -0.249 120.201 120.400 0.082 0.000 2.325 135 D HA 0.071 4.707 4.640 -0.006 0.000 0.225 135 D C 0.127 176.499 176.300 0.120 0.000 1.096 135 D CA -0.206 53.839 54.000 0.075 0.000 0.844 135 D CB -0.141 40.697 40.800 0.065 0.000 0.925 135 D HN -0.029 nan 8.370 nan 0.000 0.513 136 A N 0.820 123.741 122.820 0.168 0.000 2.498 136 A HA 0.081 4.397 4.320 -0.006 0.000 0.239 136 A C 0.273 177.931 177.584 0.123 0.000 1.068 136 A CA -0.269 51.882 52.037 0.189 0.000 0.766 136 A CB -0.052 19.081 19.000 0.221 0.000 1.003 136 A HN 0.450 nan 8.150 nan 0.000 0.497 137 H N 3.410 122.535 119.070 0.093 0.000 2.803 137 H HA 0.121 4.674 4.556 -0.005 0.000 0.330 137 H C -1.807 173.457 175.328 -0.107 0.000 1.057 137 H CA -1.440 54.642 56.048 0.057 0.000 1.458 137 H CB 1.101 30.990 29.762 0.211 0.000 1.470 137 H HN 0.305 nan 8.280 nan 0.000 0.560 138 P HA -0.172 nan 4.420 nan 0.000 0.218 138 P C 1.748 178.954 177.300 -0.158 0.000 1.146 138 P CA 1.056 64.072 63.100 -0.139 0.000 0.813 138 P CB 0.245 31.875 31.700 -0.115 0.000 0.778 139 M N -1.416 118.118 119.600 -0.110 0.000 2.229 139 M HA -0.050 4.427 4.480 -0.006 0.000 0.264 139 M C 2.006 177.815 176.300 -0.819 0.000 1.063 139 M CA 1.499 56.416 55.300 -0.639 0.000 1.114 139 M CB -1.600 30.125 32.600 -1.459 0.000 1.387 139 M HN -0.087 nan 8.290 nan 0.000 0.420 140 A N 0.322 122.700 122.820 -0.737 0.000 1.897 140 A HA -0.091 4.226 4.320 -0.006 0.000 0.215 140 A C 2.186 179.642 177.584 -0.214 0.000 1.181 140 A CA 1.093 52.917 52.037 -0.356 0.000 0.620 140 A CB -0.702 18.331 19.000 0.054 0.000 0.821 140 A HN 0.441 nan 8.150 nan 0.000 0.443 141 I N -0.905 119.360 120.570 -0.508 0.000 2.226 141 I HA -0.233 3.933 4.170 -0.006 0.000 0.245 141 I C 2.436 178.390 176.117 -0.271 0.000 1.100 141 I CA 1.132 61.927 61.300 -0.842 0.000 1.374 141 I CB -0.282 37.245 38.000 -0.789 0.000 1.057 141 I HN 0.337 nan 8.210 nan 0.000 0.413 142 L N 0.330 121.432 121.223 -0.202 0.000 2.027 142 L HA -0.238 4.099 4.340 -0.006 0.000 0.206 142 L C 2.669 179.495 176.870 -0.073 0.000 1.074 142 L CA 1.704 56.479 54.840 -0.108 0.000 0.745 142 L CB -0.554 41.448 42.059 -0.095 0.000 0.898 142 L HN 0.416 nan 8.230 nan 0.000 0.433 143 C N -0.427 118.822 119.300 -0.086 0.000 2.413 143 C HA -0.098 4.358 4.460 -0.006 0.000 0.278 143 C C 2.880 177.896 174.990 0.042 0.000 1.224 143 C CA 1.056 60.060 59.018 -0.023 0.000 1.732 143 C CB -1.531 26.210 27.740 0.001 0.000 2.050 143 C HN 0.699 nan 8.230 nan 0.000 0.463 144 G N -0.563 108.337 108.800 0.167 0.000 2.440 144 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.218 144 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.218 144 G C 1.758 176.675 174.900 0.029 0.000 1.154 144 G CA 1.680 46.956 45.100 0.293 0.000 0.767 144 G HN 0.581 nan 8.290 nan 0.000 0.552 145 T N 0.670 115.220 114.554 -0.006 0.000 2.821 145 T HA -0.055 4.291 4.350 -0.006 0.000 0.267 145 T C 2.507 177.024 174.700 -0.306 0.000 1.046 145 T CA 1.044 62.902 62.100 -0.403 0.000 1.139 145 T CB -0.137 68.539 68.868 -0.320 0.000 0.871 145 T HN 0.066 nan 8.240 nan 0.000 0.454 146 V N 1.486 121.318 119.914 -0.136 0.000 2.427 146 V HA -0.048 4.069 4.120 -0.006 0.000 0.248 146 V C 2.867 178.937 176.094 -0.041 0.000 1.051 146 V CA 1.862 64.131 62.300 -0.051 0.000 1.048 146 V CB -1.293 30.520 31.823 -0.017 0.000 0.666 146 V HN 0.582 nan 8.190 nan 0.000 0.456 147 G N -0.193 108.560 108.800 -0.078 0.000 2.440 147 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.218 147 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.218 147 G C 1.757 176.586 174.900 -0.117 0.000 1.154 147 G CA 1.035 46.097 45.100 -0.063 0.000 0.767 147 G HN 0.600 nan 8.290 nan 0.000 0.552 148 A N 0.268 122.917 122.820 -0.284 0.000 1.972 148 A HA 0.076 4.393 4.320 -0.006 0.000 0.219 148 A C 2.304 179.800 177.584 -0.147 0.000 1.169 148 A CA 1.492 53.315 52.037 -0.358 0.000 0.635 148 A CB -0.381 18.033 19.000 -0.975 0.000 0.810 148 A HN 0.382 nan 8.150 nan 0.000 0.446 149 L N 1.034 122.190 121.223 -0.111 0.000 2.187 149 L HA -0.167 4.170 4.340 -0.006 0.000 0.213 149 L C 2.736 179.556 176.870 -0.084 0.000 1.100 149 L CA 2.349 57.186 54.840 -0.005 0.000 0.765 149 L CB -0.609 41.480 42.059 0.049 0.000 0.904 149 L HN 0.561 nan 8.230 nan 0.000 0.437 150 S N -1.184 114.469 115.700 -0.078 0.000 2.419 150 S HA -0.171 4.295 4.470 -0.006 0.000 0.235 150 S C 2.109 176.600 174.600 -0.181 0.000 1.019 150 S CA 0.835 58.963 58.200 -0.120 0.000 0.982 150 S CB -0.797 62.410 63.200 0.012 0.000 0.789 150 S HN 0.466 nan 8.310 nan 0.000 0.490 151 A N 0.883 123.587 122.820 -0.193 0.000 1.969 151 A HA 0.177 4.494 4.320 -0.006 0.000 0.218 151 A C 1.719 178.975 177.584 -0.547 0.000 1.169 151 A CA 1.043 52.874 52.037 -0.343 0.000 0.635 151 A CB -0.929 17.819 19.000 -0.420 0.000 0.810 151 A HN 0.577 nan 8.150 nan 0.000 0.445 152 F N -2.219 117.404 119.950 -0.545 0.000 2.661 152 F HA 0.073 4.597 4.527 -0.005 0.000 0.298 152 F C 0.160 175.226 175.800 -1.223 0.000 1.137 152 F CA 0.624 58.110 58.000 -0.857 0.000 1.454 152 F CB -0.115 38.287 39.000 -0.997 0.000 1.103 152 F HN 0.238 nan 8.300 nan 0.000 0.577 153 Y N 0.228 120.371 120.300 -0.262 0.000 2.562 153 Y HA 0.266 4.813 4.550 -0.006 0.000 0.363 153 Y C -1.723 174.084 175.900 -0.154 0.000 0.991 153 Y CA -2.253 55.700 58.100 -0.244 0.000 1.121 153 Y CB 0.111 38.271 38.460 -0.501 0.000 1.159 153 Y HN -0.158 nan 8.280 nan 0.000 0.651 154 P HA -0.127 nan 4.420 nan 0.000 0.221 154 P C 0.531 177.843 177.300 0.020 0.000 1.150 154 P CA 1.323 64.396 63.100 -0.045 0.000 0.800 154 P CB 0.605 32.251 31.700 -0.090 0.000 0.787 155 D N 0.503 120.934 120.400 0.052 0.000 2.263 155 D HA -0.063 4.574 4.640 -0.006 0.000 0.208 155 D C 1.936 178.298 176.300 0.104 0.000 0.971 155 D CA 1.104 55.148 54.000 0.073 0.000 0.867 155 D CB -0.628 40.224 40.800 0.087 0.000 0.929 155 D HN 0.157 nan 8.370 nan 0.000 0.492 156 A N 0.383 123.285 122.820 0.137 0.000 2.235 156 A HA -0.058 4.258 4.320 -0.006 0.000 0.208 156 A C 1.471 179.137 177.584 0.137 0.000 1.172 156 A CA 0.312 52.452 52.037 0.171 0.000 0.786 156 A CB -0.198 18.960 19.000 0.262 0.000 0.804 156 A HN 0.062 nan 8.150 nan 0.000 0.479 157 N N 0.875 119.631 118.700 0.092 0.000 2.571 157 N HA -0.022 4.715 4.740 -0.006 0.000 0.189 157 N C -0.244 175.314 175.510 0.081 0.000 1.154 157 N CA 0.580 53.673 53.050 0.070 0.000 0.907 157 N CB 0.054 38.562 38.487 0.034 0.000 0.977 157 N HN 0.474 nan 8.380 nan 0.000 0.449 158 D N -0.264 120.194 120.400 0.096 0.000 2.350 158 D HA 0.183 4.820 4.640 -0.006 0.000 0.245 158 D C 1.278 177.650 176.300 0.121 0.000 1.036 158 D CA -0.494 53.560 54.000 0.091 0.000 0.848 158 D CB 2.045 42.885 40.800 0.068 0.000 1.307 158 D HN -0.021 nan 8.370 nan 0.000 0.469 159 I N 1.465 122.096 120.570 0.103 0.000 2.296 159 I HA 0.090 4.256 4.170 -0.006 0.000 0.242 159 I C 2.012 178.167 176.117 0.064 0.000 1.087 159 I CA 0.757 62.117 61.300 0.099 0.000 1.393 159 I CB -0.502 37.529 38.000 0.052 0.000 1.093 159 I HN 0.426 nan 8.210 nan 0.000 0.421 160 A N 2.354 125.199 122.820 0.042 0.000 2.349 160 A HA -0.325 3.991 4.320 -0.006 0.000 0.298 160 A C 0.990 178.587 177.584 0.023 0.000 4.354 160 A CA 2.571 54.625 52.037 0.029 0.000 1.012 160 A CB -2.197 16.824 19.000 0.034 0.000 0.485 160 A HN 0.599 nan 8.150 nan 0.000 0.412 161 I N 1.012 121.603 120.570 0.035 0.000 2.352 161 I HA 0.192 4.358 4.170 -0.006 0.000 0.290 161 I C -1.455 174.678 176.117 0.027 0.000 1.036 161 I CA -1.794 59.524 61.300 0.029 0.000 1.336 161 I CB 1.276 39.297 38.000 0.035 0.000 1.407 161 I HN 0.151 nan 8.210 nan 0.000 0.497 162 P HA -0.318 nan 4.420 nan 0.000 0.217 162 P C 1.483 178.792 177.300 0.016 0.000 1.162 162 P CA 1.855 64.953 63.100 -0.003 0.000 0.901 162 P CB 0.202 31.897 31.700 -0.008 0.000 0.793 163 A N -0.938 121.896 122.820 0.023 0.000 1.978 163 A HA -0.230 4.087 4.320 -0.006 0.000 0.220 163 A C 2.077 179.686 177.584 0.042 0.000 1.170 163 A CA 1.871 53.926 52.037 0.031 0.000 0.636 163 A CB -1.291 17.729 19.000 0.032 0.000 0.810 163 A HN 0.169 nan 8.150 nan 0.000 0.448 164 N N -0.382 118.351 118.700 0.055 0.000 2.331 164 N HA -0.058 4.678 4.740 -0.006 0.000 0.180 164 N C 1.737 177.314 175.510 0.111 0.000 1.019 164 N CA 0.850 53.946 53.050 0.076 0.000 0.881 164 N CB -0.307 38.232 38.487 0.087 0.000 0.972 164 N HN 0.552 nan 8.380 nan 0.000 0.435 165 R N 0.431 121.006 120.500 0.125 0.000 2.119 165 R HA 0.008 4.345 4.340 -0.006 0.000 0.222 165 R C 1.043 177.451 176.300 0.180 0.000 1.088 165 R CA 0.770 57.007 56.100 0.229 0.000 0.984 165 R CB 0.050 30.409 30.300 0.097 0.000 0.884 165 R HN 0.156 nan 8.270 nan 0.000 0.447 166 D N 0.934 121.382 120.400 0.079 0.000 2.117 166 D HA -0.147 4.490 4.640 -0.006 0.000 0.198 166 D C 1.829 178.125 176.300 -0.006 0.000 0.982 166 D CA 0.868 54.893 54.000 0.041 0.000 0.828 166 D CB -0.106 40.707 40.800 0.022 0.000 0.967 166 D HN 0.044 nan 8.370 nan 0.000 0.464 167 L N 1.016 122.227 121.223 -0.020 0.000 2.046 167 L HA -0.046 4.291 4.340 -0.006 0.000 0.208 167 L C 2.106 178.882 176.870 -0.156 0.000 1.077 167 L CA 1.643 56.419 54.840 -0.106 0.000 0.747 167 L CB -0.787 41.234 42.059 -0.064 0.000 0.896 167 L HN -0.045 nan 8.230 nan 0.000 0.432 168 A N -0.490 122.284 122.820 -0.076 0.000 1.902 168 A HA -0.081 4.235 4.320 -0.006 0.000 0.217 168 A C 2.457 179.841 177.584 -0.334 0.000 1.181 168 A CA 1.780 53.710 52.037 -0.179 0.000 0.623 168 A CB -1.152 17.776 19.000 -0.120 0.000 0.818 168 A HN 0.565 nan 8.150 nan 0.000 0.443 169 A N -0.800 121.928 122.820 -0.153 0.000 1.902 169 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 169 A C 2.178 179.663 177.584 -0.165 0.000 1.181 169 A CA 1.988 53.948 52.037 -0.128 0.000 0.623 169 A CB -0.478 18.550 19.000 0.046 0.000 0.818 169 A HN 0.428 nan 8.150 nan 0.000 0.443 170 M N -0.711 118.787 119.600 -0.170 0.000 2.175 170 M HA -0.074 4.403 4.480 -0.006 0.000 0.264 170 M C 2.177 178.333 176.300 -0.239 0.000 1.063 170 M CA 1.357 56.530 55.300 -0.211 0.000 1.119 170 M CB -1.167 31.288 32.600 -0.243 0.000 1.377 170 M HN 0.410 nan 8.290 nan 0.000 0.415 171 R N 0.033 120.346 120.500 -0.312 0.000 2.081 171 R HA -0.060 4.277 4.340 -0.006 0.000 0.235 171 R C 2.301 178.493 176.300 -0.180 0.000 1.131 171 R CA 1.079 57.024 56.100 -0.258 0.000 0.960 171 R CB -0.402 29.727 30.300 -0.284 0.000 0.856 171 R HN 0.300 nan 8.270 nan 0.000 0.436 172 L N 0.270 121.301 121.223 -0.321 0.000 2.027 172 L HA -0.170 4.166 4.340 -0.006 0.000 0.206 172 L C 2.286 179.076 176.870 -0.133 0.000 1.074 172 L CA 1.279 55.941 54.840 -0.296 0.000 0.745 172 L CB -0.266 41.502 42.059 -0.484 0.000 0.898 172 L HN 0.170 nan 8.230 nan 0.000 0.433 173 I N -0.466 120.041 120.570 -0.105 0.000 2.286 173 I HA -0.273 3.894 4.170 -0.006 0.000 0.248 173 I C 2.626 178.789 176.117 0.077 0.000 1.115 173 I CA 1.185 62.476 61.300 -0.014 0.000 1.392 173 I CB -0.382 37.594 38.000 -0.039 0.000 1.065 173 I HN 0.203 nan 8.210 nan 0.000 0.418 174 A N 0.421 123.251 122.820 0.018 0.000 1.970 174 A HA -0.102 4.215 4.320 -0.006 0.000 0.216 174 A C 2.236 179.801 177.584 -0.031 0.000 1.170 174 A CA 1.120 53.185 52.037 0.048 0.000 0.645 174 A CB -0.191 18.835 19.000 0.042 0.000 0.816 174 A HN 0.304 nan 8.150 nan 0.000 0.447 175 K N -1.001 119.368 120.400 -0.051 0.000 2.262 175 K HA 0.170 4.487 4.320 -0.006 0.000 0.200 175 K C 1.618 178.138 176.600 -0.133 0.000 1.049 175 K CA 0.539 56.769 56.287 -0.095 0.000 0.979 175 K CB -0.117 32.359 32.500 -0.040 0.000 0.773 175 K HN 0.393 nan 8.250 nan 0.000 0.474 176 I N 2.309 122.817 120.570 -0.104 0.000 2.264 176 I HA -0.180 3.986 4.170 -0.006 0.000 0.248 176 I C -1.401 174.597 176.117 -0.198 0.000 1.111 176 I CA 1.336 62.566 61.300 -0.116 0.000 1.382 176 I CB -0.311 37.643 38.000 -0.078 0.000 1.060 176 I HN 0.033 nan 8.210 nan 0.000 0.418 177 P HA -0.079 nan 4.420 nan 0.000 0.217 177 P C 1.618 178.821 177.300 -0.161 0.000 1.151 177 P CA 1.617 64.468 63.100 -0.414 0.000 0.828 177 P CB -0.152 31.170 31.700 -0.630 0.000 0.788 178 T N -0.437 113.957 114.554 -0.267 0.000 2.777 178 T HA -0.066 4.281 4.350 -0.006 0.000 0.266 178 T C 1.787 176.176 174.700 -0.517 0.000 1.040 178 T CA 1.029 62.855 62.100 -0.458 0.000 1.141 178 T CB -0.858 67.641 68.868 -0.615 0.000 0.868 178 T HN 0.065 nan 8.240 nan 0.000 0.444 179 I N 1.373 121.765 120.570 -0.296 0.000 2.226 179 I HA -0.158 4.009 4.170 -0.006 0.000 0.245 179 I C 2.932 179.087 176.117 0.063 0.000 1.100 179 I CA 1.049 62.313 61.300 -0.060 0.000 1.374 179 I CB -0.459 37.524 38.000 -0.029 0.000 1.057 179 I HN 0.197 nan 8.210 nan 0.000 0.413 180 A N 0.738 123.571 122.820 0.022 0.000 1.902 180 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 180 A C 2.536 180.216 177.584 0.159 0.000 1.181 180 A CA 1.842 53.943 52.037 0.107 0.000 0.623 180 A CB -0.805 18.256 19.000 0.102 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.443 181 A N -1.508 121.405 122.820 0.154 0.000 1.898 181 A HA -0.109 4.207 4.320 -0.006 0.000 0.216 181 A C 1.915 179.531 177.584 0.052 0.000 1.181 181 A CA 1.460 53.525 52.037 0.047 0.000 0.620 181 A CB -0.793 18.194 19.000 -0.022 0.000 0.819 181 A HN 0.702 nan 8.150 nan 0.000 0.442 182 W N -0.180 120.857 121.300 -0.438 0.000 2.402 182 W HA 0.053 4.709 4.660 -0.007 0.000 0.286 182 W C 2.732 178.825 176.519 -0.710 0.000 1.221 182 W CA 0.522 57.235 57.345 -1.053 0.000 1.257 182 W CB -0.957 27.481 29.460 -1.703 0.000 1.120 182 W HN 0.422 nan 8.180 nan 0.000 0.551 183 A N -0.708 122.154 122.820 0.070 0.000 1.902 183 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 183 A C 1.897 179.584 177.584 0.171 0.000 1.181 183 A CA 1.721 53.910 52.037 0.253 0.000 0.623 183 A CB -1.434 17.693 19.000 0.212 0.000 0.818 183 A HN 0.321 nan 8.150 nan 0.000 0.443 184 Y N 0.853 121.149 120.300 -0.008 0.000 2.114 184 Y HA -0.185 4.361 4.550 -0.007 0.000 0.284 184 Y C 2.147 178.035 175.900 -0.021 0.000 1.143 184 Y CA 2.144 60.216 58.100 -0.046 0.000 1.135 184 Y CB -0.199 38.177 38.460 -0.139 0.000 0.980 184 Y HN 0.121 nan 8.280 nan 0.000 0.499 185 K N -0.337 119.944 120.400 -0.198 0.000 2.063 185 K HA -0.259 4.058 4.320 -0.006 0.000 0.208 185 K C 2.072 178.632 176.600 -0.067 0.000 1.048 185 K CA 1.876 58.030 56.287 -0.221 0.000 0.928 185 K CB -1.393 31.093 32.500 -0.024 0.000 0.713 185 K HN 0.521 nan 8.250 nan 0.000 0.442 186 Y N 2.336 122.653 120.300 0.029 0.000 2.128 186 Y HA -0.276 4.271 4.550 -0.006 0.000 0.284 186 Y C 2.443 178.334 175.900 -0.015 0.000 1.154 186 Y CA 2.546 60.712 58.100 0.110 0.000 1.149 186 Y CB -0.642 37.967 38.460 0.249 0.000 0.976 186 Y HN 0.293 nan 8.280 nan 0.000 0.505 187 T N -2.315 112.229 114.554 -0.018 0.000 2.881 187 T HA -0.163 4.184 4.350 -0.006 0.000 0.270 187 T C 1.448 176.016 174.700 -0.220 0.000 1.068 187 T CA 1.354 63.388 62.100 -0.109 0.000 1.131 187 T CB -0.212 68.636 68.868 -0.033 0.000 0.871 187 T HN 0.328 nan 8.240 nan 0.000 0.479 188 Q N 0.701 120.311 119.800 -0.317 0.000 2.392 188 Q HA 0.278 4.615 4.340 -0.006 0.000 0.203 188 Q C 1.797 177.649 176.000 -0.246 0.000 0.917 188 Q CA 0.705 56.324 55.803 -0.307 0.000 0.939 188 Q CB 0.084 28.544 28.738 -0.463 0.000 1.063 188 Q HN 0.800 nan 8.270 nan 0.000 0.516 189 G N 1.615 110.250 108.800 -0.276 0.000 2.160 189 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.251 189 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.251 189 G C -0.263 174.511 174.900 -0.211 0.000 1.008 189 G CA 0.323 45.270 45.100 -0.255 0.000 0.724 189 G HN 0.351 nan 8.290 nan 0.000 0.514 190 E N -0.078 119.999 120.200 -0.205 0.000 2.214 190 E HA 0.644 4.991 4.350 -0.006 0.000 0.274 190 E C 0.697 177.198 176.600 -0.166 0.000 0.977 190 E CA -0.310 55.991 56.400 -0.165 0.000 0.827 190 E CB 1.420 31.025 29.700 -0.157 0.000 1.130 190 E HN 0.609 nan 8.360 nan 0.000 0.394 191 A N 2.974 125.697 122.820 -0.162 0.000 2.511 191 A HA 0.128 4.445 4.320 -0.006 0.000 0.242 191 A C -0.258 177.249 177.584 -0.128 0.000 1.069 191 A CA -0.007 51.904 52.037 -0.211 0.000 0.763 191 A CB -0.166 18.744 19.000 -0.149 0.000 1.001 191 A HN 0.584 nan 8.150 nan 0.000 0.498 192 F N 1.891 121.549 119.950 -0.487 0.000 2.572 192 F HA 0.113 4.636 4.527 -0.006 0.000 0.370 192 F C 0.570 176.090 175.800 -0.467 0.000 1.103 192 F CA -0.232 57.292 58.000 -0.793 0.000 1.286 192 F CB 0.490 38.481 39.000 -1.681 0.000 1.105 192 F HN 0.285 nan 8.300 nan 0.000 0.583 193 I N 4.278 124.800 120.570 -0.078 0.000 2.354 193 I HA 0.203 4.369 4.170 -0.006 0.000 0.292 193 I C -0.150 176.091 176.117 0.207 0.000 0.989 193 I CA -0.963 60.384 61.300 0.078 0.000 1.188 193 I CB 1.041 39.056 38.000 0.026 0.000 1.342 193 I HN 0.431 nan 8.210 nan 0.000 0.457 194 Y N 6.810 127.254 120.300 0.239 0.000 2.314 194 Y HA 0.250 4.796 4.550 -0.006 0.000 0.334 194 Y C -1.561 174.415 175.900 0.128 0.000 1.266 194 Y CA -1.417 56.841 58.100 0.263 0.000 1.391 194 Y CB -0.008 38.571 38.460 0.198 0.000 1.306 194 Y HN 0.388 nan 8.280 nan 0.000 0.558 195 P HA 0.174 nan 4.420 nan 0.000 0.272 195 P C -1.110 176.260 177.300 0.118 0.000 1.223 195 P CA -0.191 62.966 63.100 0.095 0.000 0.784 195 P CB 0.814 32.530 31.700 0.025 0.000 0.923 196 R N 1.941 122.490 120.500 0.082 0.000 2.480 196 R HA 0.258 4.594 4.340 -0.006 0.000 0.306 196 R C 0.997 177.335 176.300 0.064 0.000 0.958 196 R CA -0.656 55.492 56.100 0.080 0.000 0.861 196 R CB 0.882 31.235 30.300 0.088 0.000 1.171 196 R HN 0.332 nan 8.270 nan 0.000 0.445 197 N N 1.587 120.318 118.700 0.052 0.000 2.381 197 N HA -0.158 4.578 4.740 -0.006 0.000 0.182 197 N C 0.761 176.303 175.510 0.053 0.000 1.025 197 N CA 1.145 54.221 53.050 0.043 0.000 0.888 197 N CB 0.081 38.584 38.487 0.027 0.000 0.965 197 N HN 0.635 nan 8.380 nan 0.000 0.438 198 D N -0.285 120.150 120.400 0.059 0.000 2.349 198 D HA -0.045 4.591 4.640 -0.006 0.000 0.224 198 D C 0.241 176.590 176.300 0.083 0.000 1.029 198 D CA 0.125 54.163 54.000 0.064 0.000 0.879 198 D CB -0.066 40.768 40.800 0.058 0.000 0.906 198 D HN 0.180 nan 8.370 nan 0.000 0.528 199 L N 1.157 122.436 121.223 0.094 0.000 2.334 199 L HA 0.304 4.641 4.340 -0.006 0.000 0.273 199 L C 0.325 177.283 176.870 0.147 0.000 1.013 199 L CA -1.306 53.605 54.840 0.120 0.000 0.816 199 L CB 1.542 43.672 42.059 0.118 0.000 1.278 199 L HN -0.097 nan 8.230 nan 0.000 0.431 200 N N 0.065 118.887 118.700 0.205 0.000 2.327 200 N HA -0.033 4.704 4.740 -0.006 0.000 0.257 200 N C 0.741 176.460 175.510 0.349 0.000 1.281 200 N CA -0.258 52.979 53.050 0.312 0.000 0.942 200 N CB 0.279 38.998 38.487 0.386 0.000 1.199 200 N HN 0.531 nan 8.380 nan 0.000 0.532 201 Y N -0.506 120.008 120.300 0.357 0.000 2.102 201 Y HA -0.271 4.276 4.550 -0.006 0.000 0.280 201 Y C 2.434 178.129 175.900 -0.342 0.000 1.178 201 Y CA 2.989 61.089 58.100 0.000 0.000 1.146 201 Y CB -0.701 37.776 38.460 0.028 0.000 0.968 201 Y HN 0.688 nan 8.280 nan 0.000 0.504 202 A N -0.187 122.261 122.820 -0.620 0.000 1.873 202 A HA -0.179 4.138 4.320 -0.006 0.000 0.215 202 A C 2.064 179.661 177.584 0.022 0.000 1.186 202 A CA 1.767 53.592 52.037 -0.353 0.000 0.616 202 A CB -0.724 18.186 19.000 -0.149 0.000 0.823 202 A HN 0.602 nan 8.150 nan 0.000 0.442 203 E N -0.216 120.072 120.200 0.146 0.000 2.058 203 E HA -0.213 4.134 4.350 -0.006 0.000 0.194 203 E C 2.016 178.688 176.600 0.119 0.000 0.997 203 E CA 1.159 57.657 56.400 0.163 0.000 0.801 203 E CB -0.315 29.496 29.700 0.185 0.000 0.746 203 E HN 0.727 nan 8.360 nan 0.000 0.450 204 N N 0.056 118.801 118.700 0.076 0.000 2.166 204 N HA -0.178 4.558 4.740 -0.006 0.000 0.186 204 N C 1.798 177.306 175.510 -0.004 0.000 1.019 204 N CA 0.701 53.768 53.050 0.029 0.000 0.856 204 N CB -0.060 38.424 38.487 -0.005 0.000 0.993 204 N HN 0.049 nan 8.380 nan 0.000 0.426 205 F N 1.926 121.741 119.950 -0.224 0.000 2.146 205 F HA -0.002 4.522 4.527 -0.005 0.000 0.298 205 F C 2.092 177.759 175.800 -0.222 0.000 1.096 205 F CA 0.822 58.660 58.000 -0.270 0.000 1.275 205 F CB -0.523 38.281 39.000 -0.328 0.000 1.008 205 F HN -0.010 nan 8.300 nan 0.000 0.480 206 L N -0.959 120.164 121.223 -0.167 0.000 2.046 206 L HA -0.231 4.105 4.340 -0.006 0.000 0.208 206 L C 2.772 179.479 176.870 -0.272 0.000 1.077 206 L CA 1.588 56.342 54.840 -0.144 0.000 0.747 206 L CB -1.000 41.182 42.059 0.206 0.000 0.896 206 L HN 0.205 nan 8.230 nan 0.000 0.432 207 S N -0.096 115.489 115.700 -0.191 0.000 2.348 207 S HA -0.203 4.263 4.470 -0.006 0.000 0.221 207 S C 2.070 176.430 174.600 -0.401 0.000 1.033 207 S CA 1.324 59.285 58.200 -0.399 0.000 1.010 207 S CB -0.131 63.050 63.200 -0.032 0.000 0.891 207 S HN 0.286 nan 8.310 nan 0.000 0.442 208 M N 0.152 119.593 119.600 -0.264 0.000 2.213 208 M HA -0.062 4.415 4.480 -0.006 0.000 0.263 208 M C 2.336 178.440 176.300 -0.326 0.000 1.062 208 M CA 1.376 56.556 55.300 -0.199 0.000 1.105 208 M CB -0.352 32.187 32.600 -0.101 0.000 1.385 208 M HN 0.428 nan 8.290 nan 0.000 0.417 209 M N -1.359 117.860 119.600 -0.634 0.000 2.193 209 M HA -0.052 4.424 4.480 -0.006 0.000 0.265 209 M C 1.063 176.939 176.300 -0.707 0.000 1.071 209 M CA 1.648 56.438 55.300 -0.850 0.000 1.140 209 M CB 0.101 31.708 32.600 -1.656 0.000 1.369 209 M HN 0.200 nan 8.290 nan 0.000 0.423 210 F N -0.644 119.118 119.950 -0.313 0.000 2.682 210 F HA 0.384 4.910 4.527 -0.003 0.000 0.308 210 F C 1.061 176.651 175.800 -0.351 0.000 1.093 210 F CA -0.857 56.995 58.000 -0.247 0.000 1.244 210 F CB 0.039 38.955 39.000 -0.141 0.000 1.052 210 F HN -0.109 nan 8.300 nan 0.000 0.573 211 A N 1.814 124.380 122.820 -0.423 0.000 2.462 211 A HA 0.536 4.852 4.320 -0.006 0.000 0.243 211 A C 0.255 177.829 177.584 -0.016 0.000 1.076 211 A CA -0.131 51.770 52.037 -0.227 0.000 0.773 211 A CB 0.259 19.140 19.000 -0.198 0.000 1.010 211 A HN 0.396 nan 8.150 nan 0.000 0.493 212 R N 2.006 122.547 120.500 0.068 0.000 2.832 212 R HA 0.442 4.779 4.340 -0.006 0.000 0.271 212 R C 0.419 176.746 176.300 0.044 0.000 0.996 212 R CA -1.091 55.038 56.100 0.048 0.000 0.977 212 R CB 0.832 31.170 30.300 0.064 0.000 1.168 212 R HN 0.654 nan 8.270 nan 0.000 0.482 213 M N 0.822 120.433 119.600 0.019 0.000 2.557 213 M HA -0.048 4.428 4.480 -0.006 0.000 0.259 213 M C 1.324 177.636 176.300 0.020 0.000 1.086 213 M CA 1.285 56.595 55.300 0.016 0.000 1.096 213 M CB -0.687 31.908 32.600 -0.007 0.000 1.424 213 M HN 0.685 nan 8.290 nan 0.000 0.488 214 S N -0.046 115.669 115.700 0.024 0.000 2.548 214 S HA 0.118 4.585 4.470 -0.006 0.000 0.215 214 S C 0.345 174.964 174.600 0.032 0.000 0.976 214 S CA -0.397 57.816 58.200 0.022 0.000 0.908 214 S CB -0.150 63.059 63.200 0.015 0.000 0.781 214 S HN 0.647 nan 8.310 nan 0.000 0.519 215 E N 0.010 120.240 120.200 0.049 0.000 2.401 215 E HA 0.470 4.816 4.350 -0.006 0.000 0.280 215 E C -3.395 173.253 176.600 0.081 0.000 1.039 215 E CA -2.162 54.270 56.400 0.054 0.000 0.814 215 E CB 0.183 29.913 29.700 0.049 0.000 1.275 215 E HN 0.008 nan 8.360 nan 0.000 0.448 216 P HA 0.067 nan 4.420 nan 0.000 0.275 216 P C -1.310 176.073 177.300 0.138 0.000 1.227 216 P CA -0.186 62.973 63.100 0.098 0.000 0.781 216 P CB 0.276 32.014 31.700 0.064 0.000 0.906 217 Y N 2.927 123.252 120.300 0.042 0.000 2.335 217 Y HA 0.224 4.773 4.550 -0.002 0.000 0.331 217 Y C 0.176 176.103 175.900 0.044 0.000 1.094 217 Y CA -0.121 58.008 58.100 0.049 0.000 1.253 217 Y CB 0.840 39.340 38.460 0.066 0.000 1.203 217 Y HN 0.098 nan 8.280 nan 0.000 0.508 218 K N 6.112 126.177 120.400 -0.559 0.000 2.316 218 K HA 0.302 4.619 4.320 -0.006 0.000 0.267 218 K C -1.100 175.104 176.600 -0.661 0.000 1.025 218 K CA -0.669 55.369 56.287 -0.416 0.000 0.896 218 K CB 1.341 33.695 32.500 -0.244 0.000 1.124 218 K HN 0.493 nan 8.250 nan 0.000 0.451 219 V N 3.455 123.154 119.914 -0.357 0.000 2.485 219 V HA -0.032 4.084 4.120 -0.006 0.000 0.287 219 V C 0.787 176.815 176.094 -0.110 0.000 1.022 219 V CA -0.409 61.790 62.300 -0.168 0.000 1.067 219 V CB 0.205 32.076 31.823 0.081 0.000 0.967 219 V HN 0.579 nan 8.190 nan 0.000 0.479 220 N N 8.703 127.350 118.700 -0.089 0.000 2.411 220 N HA 0.189 4.926 4.740 -0.006 0.000 0.259 220 N C -1.107 174.408 175.510 0.009 0.000 1.103 220 N CA -2.015 51.007 53.050 -0.048 0.000 0.954 220 N CB 1.664 40.123 38.487 -0.047 0.000 1.085 220 N HN 0.299 nan 8.380 nan 0.000 0.485 221 P HA -0.147 nan 4.420 nan 0.000 0.219 221 P C 1.368 178.693 177.300 0.041 0.000 1.146 221 P CA 0.727 63.849 63.100 0.036 0.000 0.808 221 P CB 0.468 32.184 31.700 0.026 0.000 0.779 222 V N 0.360 120.289 119.914 0.025 0.000 2.295 222 V HA -0.211 3.906 4.120 -0.006 0.000 0.246 222 V C 2.744 178.862 176.094 0.039 0.000 1.049 222 V CA 1.602 63.917 62.300 0.025 0.000 1.024 222 V CB -1.101 30.727 31.823 0.009 0.000 0.648 222 V HN 0.042 nan 8.190 nan 0.000 0.447 223 L N -0.195 121.054 121.223 0.043 0.000 2.156 223 L HA -0.046 4.291 4.340 -0.006 0.000 0.208 223 L C 2.682 179.612 176.870 0.100 0.000 1.095 223 L CA 1.188 56.067 54.840 0.064 0.000 0.770 223 L CB -0.810 41.289 42.059 0.066 0.000 0.914 223 L HN 0.351 nan 8.230 nan 0.000 0.439 224 A N 0.457 123.343 122.820 0.110 0.000 1.898 224 A HA -0.174 4.143 4.320 -0.006 0.000 0.216 224 A C 2.415 180.098 177.584 0.164 0.000 1.181 224 A CA 1.257 53.383 52.037 0.149 0.000 0.620 224 A CB -0.386 18.704 19.000 0.151 0.000 0.819 224 A HN 0.294 nan 8.150 nan 0.000 0.442 225 R N -0.582 119.992 120.500 0.122 0.000 2.092 225 R HA -0.041 4.296 4.340 -0.006 0.000 0.231 225 R C 2.455 178.820 176.300 0.109 0.000 1.119 225 R CA 1.084 57.252 56.100 0.114 0.000 0.970 225 R CB -0.409 29.933 30.300 0.070 0.000 0.864 225 R HN 0.516 nan 8.270 nan 0.000 0.440 226 A N 1.040 123.913 122.820 0.087 0.000 1.898 226 A HA -0.198 4.119 4.320 -0.006 0.000 0.216 226 A C 2.111 179.750 177.584 0.092 0.000 1.181 226 A CA 1.351 53.431 52.037 0.071 0.000 0.620 226 A CB -0.355 18.674 19.000 0.049 0.000 0.819 226 A HN 0.214 nan 8.150 nan 0.000 0.442 227 M N 0.631 120.299 119.600 0.113 0.000 2.117 227 M HA -0.148 4.329 4.480 -0.006 0.000 0.262 227 M C 1.698 178.084 176.300 0.144 0.000 1.065 227 M CA 2.290 57.660 55.300 0.116 0.000 1.114 227 M CB -0.884 31.789 32.600 0.123 0.000 1.361 227 M HN 0.519 nan 8.290 nan 0.000 0.408 228 N N -0.403 118.444 118.700 0.244 0.000 2.094 228 N HA -0.173 4.564 4.740 -0.006 0.000 0.191 228 N C 1.835 177.514 175.510 0.282 0.000 1.023 228 N CA 1.719 55.045 53.050 0.461 0.000 0.857 228 N CB -0.077 38.688 38.487 0.465 0.000 1.013 228 N HN 0.371 nan 8.380 nan 0.000 0.426 229 R N -0.074 120.527 120.500 0.168 0.000 2.066 229 R HA -0.023 4.314 4.340 -0.006 0.000 0.232 229 R C 2.065 178.427 176.300 0.104 0.000 1.131 229 R CA 0.900 57.066 56.100 0.109 0.000 0.955 229 R CB -0.394 29.948 30.300 0.069 0.000 0.851 229 R HN 0.354 nan 8.270 nan 0.000 0.432 230 I N 1.343 121.976 120.570 0.105 0.000 2.163 230 I HA -0.296 3.870 4.170 -0.006 0.000 0.243 230 I C 2.378 178.594 176.117 0.164 0.000 1.085 230 I CA 1.506 62.879 61.300 0.122 0.000 1.347 230 I CB -0.646 37.387 38.000 0.055 0.000 1.044 230 I HN 0.210 nan 8.210 nan 0.000 0.408 231 L N 0.137 121.424 121.223 0.108 0.000 2.046 231 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 231 L C 2.550 179.481 176.870 0.102 0.000 1.077 231 L CA 1.349 56.239 54.840 0.084 0.000 0.747 231 L CB -0.468 41.635 42.059 0.073 0.000 0.896 231 L HN 0.155 nan 8.230 nan 0.000 0.432 232 I N -0.253 120.390 120.570 0.122 0.000 2.226 232 I HA -0.310 3.857 4.170 -0.006 0.000 0.245 232 I C 2.340 178.496 176.117 0.064 0.000 1.100 232 I CA 1.365 62.718 61.300 0.088 0.000 1.374 232 I CB -0.217 37.840 38.000 0.095 0.000 1.057 232 I HN 0.227 nan 8.210 nan 0.000 0.413 233 L N -0.379 120.869 121.223 0.042 0.000 2.362 233 L HA -0.202 4.135 4.340 -0.006 0.000 0.219 233 L C 1.609 178.324 176.870 -0.258 0.000 1.134 233 L CA 1.208 55.999 54.840 -0.082 0.000 0.807 233 L CB -0.591 41.374 42.059 -0.155 0.000 0.927 233 L HN 0.372 nan 8.230 nan 0.000 0.447 234 H N -2.008 116.984 119.070 -0.130 0.000 2.755 234 H HA 0.271 4.823 4.556 -0.006 0.000 0.273 234 H C 1.944 177.230 175.328 -0.070 0.000 1.055 234 H CA 0.406 56.322 56.048 -0.221 0.000 1.191 234 H CB 0.393 29.880 29.762 -0.458 0.000 1.536 234 H HN 0.159 nan 8.280 nan 0.000 0.529 235 A N 0.256 123.090 122.820 0.025 0.000 1.883 235 A HA -0.126 4.191 4.320 -0.006 0.000 0.217 235 A C 0.555 178.094 177.584 -0.076 0.000 1.186 235 A CA 2.011 54.014 52.037 -0.056 0.000 0.624 235 A CB -0.049 18.886 19.000 -0.109 0.000 0.822 235 A HN 0.472 nan 8.150 nan 0.000 0.444 236 D N -4.715 115.671 120.400 -0.023 0.000 2.717 236 D HA 0.408 5.045 4.640 -0.006 0.000 0.223 236 D C -0.935 175.574 176.300 0.349 0.000 1.240 236 D CA -0.524 53.522 54.000 0.078 0.000 0.801 236 D CB 0.789 41.561 40.800 -0.048 0.000 1.556 236 D HN 0.184 nan 8.370 nan 0.000 0.462 237 H N 3.436 122.635 119.070 0.214 0.000 2.947 237 H HA 0.184 4.737 4.556 -0.005 0.000 0.222 237 H C 0.000 175.432 175.328 0.173 0.000 1.414 237 H CA -0.156 56.032 56.048 0.234 0.000 1.224 237 H CB 0.239 30.164 29.762 0.272 0.000 2.100 237 H HN 0.688 nan 8.280 nan 0.000 0.524 238 E N 0.265 120.506 120.200 0.068 0.000 3.295 238 E HA -0.231 4.115 4.350 -0.006 0.000 0.276 238 E C -0.362 176.274 176.600 0.061 0.000 1.444 238 E CA 0.942 57.346 56.400 0.007 0.000 1.960 238 E CB -0.374 29.232 29.700 -0.156 0.000 1.995 238 E HN 0.447 nan 8.360 nan 0.000 0.507 239 Q N 1.389 121.197 119.800 0.013 0.000 2.642 239 Q HA 0.125 4.462 4.340 -0.006 0.000 0.319 239 Q C -0.169 175.848 176.000 0.028 0.000 1.030 239 Q CA 0.457 56.275 55.803 0.025 0.000 0.943 239 Q CB -1.230 27.497 28.738 -0.018 0.000 1.323 239 Q HN 0.327 nan 8.270 nan 0.000 0.419 240 N N -1.171 117.587 118.700 0.097 0.000 2.288 240 N HA 0.144 4.880 4.740 -0.006 0.000 0.237 240 N C 1.113 176.633 175.510 0.016 0.000 1.311 240 N CA 0.367 53.451 53.050 0.056 0.000 0.909 240 N CB 0.539 39.155 38.487 0.214 0.000 1.167 240 N HN 0.009 nan 8.380 nan 0.000 0.476 241 A N 0.263 122.985 122.820 -0.163 0.000 1.892 241 A HA -0.254 4.062 4.320 -0.006 0.000 0.218 241 A C 2.243 179.889 177.584 0.103 0.000 1.188 241 A CA 2.433 54.425 52.037 -0.074 0.000 0.631 241 A CB -1.657 17.242 19.000 -0.168 0.000 0.822 241 A HN 0.849 nan 8.150 nan 0.000 0.447 242 S N -1.511 114.399 115.700 0.350 0.000 2.368 242 S HA -0.129 4.338 4.470 -0.006 0.000 0.224 242 S C 1.864 176.536 174.600 0.119 0.000 1.029 242 S CA 1.815 60.178 58.200 0.271 0.000 0.988 242 S CB -1.147 62.343 63.200 0.482 0.000 0.838 242 S HN 0.463 nan 8.310 nan 0.000 0.462 243 T N 2.313 117.077 114.554 0.350 0.000 2.821 243 T HA 0.005 4.351 4.350 -0.006 0.000 0.267 243 T C 2.066 176.824 174.700 0.097 0.000 1.046 243 T CA 1.543 63.819 62.100 0.294 0.000 1.139 243 T CB -0.548 68.536 68.868 0.360 0.000 0.871 243 T HN 0.508 nan 8.240 nan 0.000 0.454 244 S N 0.848 116.580 115.700 0.054 0.000 2.402 244 S HA -0.080 4.387 4.470 -0.006 0.000 0.229 244 S C 2.306 176.875 174.600 -0.052 0.000 1.021 244 S CA 1.100 59.284 58.200 -0.028 0.000 0.974 244 S CB -0.410 62.743 63.200 -0.078 0.000 0.800 244 S HN 0.522 nan 8.310 nan 0.000 0.484 245 T N 1.865 116.388 114.554 -0.051 0.000 2.812 245 T HA -0.005 4.342 4.350 -0.006 0.000 0.264 245 T C 1.954 176.593 174.700 -0.102 0.000 1.042 245 T CA 0.916 62.970 62.100 -0.077 0.000 1.140 245 T CB -0.307 68.508 68.868 -0.088 0.000 0.870 245 T HN 0.177 nan 8.240 nan 0.000 0.445 246 V N 1.538 121.363 119.914 -0.148 0.000 2.295 246 V HA -0.178 3.939 4.120 -0.006 0.000 0.246 246 V C 2.620 178.722 176.094 0.014 0.000 1.049 246 V CA 1.668 63.887 62.300 -0.135 0.000 1.024 246 V CB -0.526 31.186 31.823 -0.186 0.000 0.648 246 V HN 0.369 nan 8.190 nan 0.000 0.447 247 R N -0.692 119.829 120.500 0.035 0.000 2.092 247 R HA -0.080 4.257 4.340 -0.006 0.000 0.231 247 R C 2.322 178.635 176.300 0.022 0.000 1.119 247 R CA 1.301 57.434 56.100 0.055 0.000 0.970 247 R CB -0.384 29.928 30.300 0.019 0.000 0.864 247 R HN 0.404 nan 8.270 nan 0.000 0.440 248 L N 0.152 121.364 121.223 -0.018 0.000 1.994 248 L HA -0.182 4.155 4.340 -0.006 0.000 0.208 248 L C 2.485 179.354 176.870 -0.001 0.000 1.071 248 L CA 1.457 56.281 54.840 -0.026 0.000 0.745 248 L CB -0.368 41.663 42.059 -0.047 0.000 0.892 248 L HN 0.236 nan 8.230 nan 0.000 0.431 249 A N -0.468 122.350 122.820 -0.003 0.000 1.902 249 A HA -0.147 4.170 4.320 -0.006 0.000 0.217 249 A C 2.264 179.878 177.584 0.050 0.000 1.181 249 A CA 1.624 53.663 52.037 0.005 0.000 0.623 249 A CB -1.332 17.649 19.000 -0.030 0.000 0.818 249 A HN 0.511 nan 8.150 nan 0.000 0.443 250 G N -0.104 108.761 108.800 0.108 0.000 2.443 250 G HA2 -0.142 3.815 3.960 -0.006 0.000 0.219 250 G HA3 -0.142 3.815 3.960 -0.006 0.000 0.219 250 G C 1.821 176.822 174.900 0.168 0.000 1.131 250 G CA 1.532 46.781 45.100 0.247 0.000 0.775 250 G HN 0.881 nan 8.290 nan 0.000 0.547 251 S N 0.821 116.571 115.700 0.082 0.000 2.469 251 S HA -0.141 4.326 4.470 -0.006 0.000 0.238 251 S C 2.163 176.783 174.600 0.033 0.000 0.998 251 S CA 1.916 60.136 58.200 0.034 0.000 0.957 251 S CB -0.700 62.503 63.200 0.005 0.000 0.764 251 S HN 0.484 nan 8.310 nan 0.000 0.514 252 T N -3.230 111.351 114.554 0.046 0.000 3.100 252 T HA 0.484 4.831 4.350 -0.006 0.000 0.253 252 T C 1.555 176.286 174.700 0.051 0.000 1.118 252 T CA 0.625 62.747 62.100 0.037 0.000 1.058 252 T CB -0.232 68.653 68.868 0.029 0.000 0.953 252 T HN 1.231 nan 8.240 nan 0.000 0.515 253 G N 1.071 109.921 108.800 0.084 0.000 2.157 253 G HA2 0.008 3.965 3.960 -0.006 0.000 0.239 253 G HA3 0.008 3.965 3.960 -0.006 0.000 0.239 253 G C 0.308 175.284 174.900 0.126 0.000 0.982 253 G CA -0.159 45.005 45.100 0.106 0.000 0.650 253 G HN 1.135 nan 8.290 nan 0.000 0.527 254 A N 0.121 123.007 122.820 0.111 0.000 2.483 254 A HA 0.470 4.787 4.320 -0.006 0.000 0.238 254 A C 0.900 178.531 177.584 0.079 0.000 1.070 254 A CA 0.465 52.548 52.037 0.076 0.000 0.770 254 A CB 0.178 19.202 19.000 0.040 0.000 1.008 254 A HN 0.811 nan 8.150 nan 0.000 0.497 255 N N 2.586 121.315 118.700 0.047 0.000 2.294 255 N HA -0.037 4.699 4.740 -0.006 0.000 0.263 255 N C -1.322 174.137 175.510 -0.085 0.000 1.281 255 N CA -0.831 52.243 53.050 0.041 0.000 0.846 255 N CB 0.847 39.373 38.487 0.064 0.000 1.061 255 N HN 0.349 nan 8.380 nan 0.000 0.478 256 P HA -0.144 nan 4.420 nan 0.000 0.219 256 P C 1.190 178.170 177.300 -0.533 0.000 1.146 256 P CA 1.280 63.895 63.100 -0.810 0.000 0.808 256 P CB -0.035 30.677 31.700 -1.648 0.000 0.779 257 F N 1.130 120.896 119.950 -0.308 0.000 2.134 257 F HA -0.068 4.455 4.527 -0.006 0.000 0.299 257 F C 2.764 178.457 175.800 -0.177 0.000 1.097 257 F CA 1.424 59.303 58.000 -0.201 0.000 1.264 257 F CB -1.507 37.439 39.000 -0.090 0.000 1.001 257 F HN -0.059 nan 8.300 nan 0.000 0.479 258 A N -0.983 121.854 122.820 0.029 0.000 1.930 258 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 258 A C 2.256 179.777 177.584 -0.106 0.000 1.175 258 A CA 1.686 53.704 52.037 -0.031 0.000 0.627 258 A CB -1.487 17.502 19.000 -0.019 0.000 0.815 258 A HN 0.491 nan 8.150 nan 0.000 0.443 259 C N -0.444 118.754 119.300 -0.170 0.000 2.425 259 C HA -0.071 4.386 4.460 -0.006 0.000 0.277 259 C C 2.460 177.274 174.990 -0.292 0.000 1.280 259 C CA 0.655 59.544 59.018 -0.215 0.000 1.744 259 C CB -1.097 26.488 27.740 -0.258 0.000 1.989 259 C HN 0.571 nan 8.230 nan 0.000 0.491 260 I N 1.764 122.152 120.570 -0.303 0.000 2.315 260 I HA -0.117 4.049 4.170 -0.006 0.000 0.248 260 I C 2.727 178.650 176.117 -0.324 0.000 1.117 260 I CA 1.647 62.750 61.300 -0.328 0.000 1.404 260 I CB -1.713 36.181 38.000 -0.178 0.000 1.071 260 I HN 0.254 nan 8.210 nan 0.000 0.419 261 A N 0.810 123.517 122.820 -0.189 0.000 1.933 261 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 261 A C 2.563 180.047 177.584 -0.167 0.000 1.175 261 A CA 1.871 53.828 52.037 -0.133 0.000 0.628 261 A CB -0.704 18.257 19.000 -0.065 0.000 0.814 261 A HN 0.397 nan 8.150 nan 0.000 0.444 262 A N -0.481 122.221 122.820 -0.196 0.000 1.902 262 A HA 0.136 4.453 4.320 -0.006 0.000 0.217 262 A C 2.396 179.808 177.584 -0.286 0.000 1.181 262 A CA 1.862 53.791 52.037 -0.179 0.000 0.623 262 A CB -1.320 17.588 19.000 -0.153 0.000 0.818 262 A HN 0.708 nan 8.150 nan 0.000 0.443 263 G N 0.030 108.494 108.800 -0.560 0.000 2.418 263 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.217 263 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.217 263 G C 1.515 175.975 174.900 -0.734 0.000 1.158 263 G CA 1.084 45.609 45.100 -0.957 0.000 0.771 263 G HN 0.479 nan 8.290 nan 0.000 0.545 264 I N 1.388 121.621 120.570 -0.561 0.000 2.226 264 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 264 I C 3.306 179.433 176.117 0.016 0.000 1.100 264 I CA 0.947 62.180 61.300 -0.113 0.000 1.374 264 I CB -0.251 37.721 38.000 -0.048 0.000 1.057 264 I HN 0.247 nan 8.210 nan 0.000 0.413 265 A N 0.873 123.699 122.820 0.011 0.000 1.883 265 A HA -0.216 4.101 4.320 -0.006 0.000 0.217 265 A C 2.556 180.235 177.584 0.159 0.000 1.186 265 A CA 2.113 54.243 52.037 0.155 0.000 0.624 265 A CB -0.926 18.131 19.000 0.094 0.000 0.822 265 A HN 0.442 nan 8.150 nan 0.000 0.444 266 A N -0.773 122.084 122.820 0.063 0.000 1.902 266 A HA -0.028 4.289 4.320 -0.006 0.000 0.217 266 A C 2.137 179.834 177.584 0.189 0.000 1.181 266 A CA 1.682 53.786 52.037 0.112 0.000 0.623 266 A CB -0.632 18.417 19.000 0.082 0.000 0.818 266 A HN 0.673 nan 8.150 nan 0.000 0.443 267 L N -1.600 119.694 121.223 0.118 0.000 2.131 267 L HA -0.140 4.197 4.340 -0.006 0.000 0.210 267 L C 2.127 179.026 176.870 0.049 0.000 1.092 267 L CA 1.700 56.486 54.840 -0.091 0.000 0.759 267 L CB -0.509 41.503 42.059 -0.077 0.000 0.903 267 L HN 0.658 nan 8.230 nan 0.000 0.435 268 W N 1.251 122.524 121.300 -0.045 0.000 2.364 268 W HA 0.038 4.695 4.660 -0.006 0.000 0.281 268 W C 1.392 177.909 176.519 -0.004 0.000 1.219 268 W CA 0.551 57.877 57.345 -0.030 0.000 1.220 268 W CB -1.110 28.327 29.460 -0.039 0.000 1.127 268 W HN 0.173 nan 8.180 nan 0.000 0.556 269 G N 1.608 110.493 108.800 0.140 0.000 2.414 269 G HA2 0.033 3.989 3.960 -0.006 0.000 0.236 269 G HA3 0.033 3.989 3.960 -0.006 0.000 0.236 269 G C -1.419 173.541 174.900 0.100 0.000 1.293 269 G CA -0.380 44.743 45.100 0.038 0.000 0.869 269 G HN 0.071 nan 8.290 nan 0.000 0.556 270 P HA -0.075 nan 4.420 nan 0.000 0.225 270 P C 1.509 178.902 177.300 0.154 0.000 1.148 270 P CA 1.341 64.509 63.100 0.115 0.000 0.779 270 P CB 0.313 32.059 31.700 0.076 0.000 0.780 271 A N -2.042 120.862 122.820 0.139 0.000 2.169 271 A HA -0.050 4.267 4.320 -0.006 0.000 0.212 271 A C 1.688 179.396 177.584 0.206 0.000 1.153 271 A CA 0.855 52.980 52.037 0.147 0.000 0.756 271 A CB -0.829 18.226 19.000 0.092 0.000 0.813 271 A HN 0.192 nan 8.150 nan 0.000 0.471 272 H N -1.669 117.466 119.070 0.108 0.000 3.766 272 H HA 0.462 5.015 4.556 -0.006 0.000 0.238 272 H C 1.984 177.400 175.328 0.148 0.000 1.565 272 H CA 0.374 56.489 56.048 0.112 0.000 1.479 272 H CB -0.333 29.473 29.762 0.074 0.000 0.719 272 H HN 0.041 nan 8.280 nan 0.000 0.717 273 G N -0.704 108.027 108.800 -0.115 0.000 2.462 273 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.220 273 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.220 273 G C 1.511 176.524 174.900 0.189 0.000 1.121 273 G CA 0.799 45.816 45.100 -0.139 0.000 0.758 273 G HN 0.625 nan 8.290 nan 0.000 0.559 274 G N 0.732 109.652 108.800 0.200 0.000 2.535 274 G HA2 0.105 4.062 3.960 -0.006 0.000 0.218 274 G HA3 0.105 4.062 3.960 -0.006 0.000 0.218 274 G C 1.839 176.898 174.900 0.266 0.000 1.122 274 G CA 1.206 46.465 45.100 0.264 0.000 0.769 274 G HN 0.597 nan 8.290 nan 0.000 0.549 275 A N 2.037 125.021 122.820 0.274 0.000 2.019 275 A HA -0.127 4.189 4.320 -0.006 0.000 0.219 275 A C 2.236 179.995 177.584 0.291 0.000 1.164 275 A CA 1.957 54.159 52.037 0.274 0.000 0.644 275 A CB -0.422 18.755 19.000 0.294 0.000 0.805 275 A HN 0.541 nan 8.150 nan 0.000 0.449 276 N N 0.472 119.375 118.700 0.339 0.000 2.244 276 N HA -0.202 4.534 4.740 -0.006 0.000 0.183 276 N C 1.468 177.222 175.510 0.406 0.000 1.016 276 N CA 1.736 54.981 53.050 0.326 0.000 0.866 276 N CB -0.653 38.018 38.487 0.307 0.000 0.980 276 N HN 0.712 nan 8.380 nan 0.000 0.430 277 E N 0.215 120.660 120.200 0.409 0.000 2.072 277 E HA 0.003 4.350 4.350 -0.006 0.000 0.190 277 E C 1.815 178.552 176.600 0.228 0.000 0.982 277 E CA 0.899 57.501 56.400 0.337 0.000 0.803 277 E CB -0.196 29.660 29.700 0.260 0.000 0.755 277 E HN 0.441 nan 8.360 nan 0.000 0.453 278 A N 0.582 123.530 122.820 0.213 0.000 1.933 278 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 278 A C 2.367 180.034 177.584 0.138 0.000 1.175 278 A CA 1.241 53.376 52.037 0.163 0.000 0.628 278 A CB -0.589 18.512 19.000 0.170 0.000 0.814 278 A HN 0.229 nan 8.150 nan 0.000 0.444 279 V N -0.555 119.454 119.914 0.158 0.000 2.295 279 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 279 V C 2.474 178.581 176.094 0.022 0.000 1.049 279 V CA 2.012 64.364 62.300 0.087 0.000 1.024 279 V CB -0.629 31.235 31.823 0.069 0.000 0.648 279 V HN 0.556 nan 8.190 nan 0.000 0.447 280 L N -0.271 121.011 121.223 0.098 0.000 2.141 280 L HA -0.120 4.217 4.340 -0.006 0.000 0.209 280 L C 2.372 179.261 176.870 0.033 0.000 1.094 280 L CA 1.849 56.739 54.840 0.083 0.000 0.763 280 L CB -0.608 41.601 42.059 0.250 0.000 0.908 280 L HN 0.237 nan 8.230 nan 0.000 0.437 281 K N -1.120 119.306 120.400 0.043 0.000 2.097 281 K HA -0.182 4.135 4.320 -0.006 0.000 0.205 281 K C 2.070 178.653 176.600 -0.028 0.000 1.050 281 K CA 1.713 58.009 56.287 0.015 0.000 0.938 281 K CB -0.261 32.262 32.500 0.038 0.000 0.718 281 K HN 0.390 nan 8.250 nan 0.000 0.442 282 M N 1.155 120.727 119.600 -0.047 0.000 2.086 282 M HA -0.173 4.303 4.480 -0.006 0.000 0.261 282 M C 1.875 178.027 176.300 -0.247 0.000 1.067 282 M CA 1.599 56.802 55.300 -0.161 0.000 1.116 282 M CB -0.084 32.425 32.600 -0.153 0.000 1.348 282 M HN 0.082 nan 8.290 nan 0.000 0.407 283 L N 0.451 121.565 121.223 -0.182 0.000 2.046 283 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 283 L C 2.859 179.657 176.870 -0.120 0.000 1.077 283 L CA 1.214 55.949 54.840 -0.175 0.000 0.747 283 L CB -1.011 40.955 42.059 -0.155 0.000 0.896 283 L HN 0.457 nan 8.230 nan 0.000 0.432 284 A N -0.011 122.762 122.820 -0.078 0.000 1.933 284 A HA -0.236 4.080 4.320 -0.006 0.000 0.218 284 A C 2.431 179.983 177.584 -0.053 0.000 1.175 284 A CA 1.684 53.692 52.037 -0.048 0.000 0.628 284 A CB -0.534 18.452 19.000 -0.023 0.000 0.814 284 A HN 0.344 nan 8.150 nan 0.000 0.444 285 R N -0.329 120.129 120.500 -0.071 0.000 2.092 285 R HA -0.019 4.318 4.340 -0.006 0.000 0.231 285 R C 1.859 178.116 176.300 -0.073 0.000 1.119 285 R CA 1.490 57.555 56.100 -0.059 0.000 0.970 285 R CB -0.351 29.917 30.300 -0.054 0.000 0.864 285 R HN 0.543 nan 8.270 nan 0.000 0.440 286 I N -0.095 120.392 120.570 -0.138 0.000 2.286 286 I HA -0.156 4.011 4.170 -0.006 0.000 0.248 286 I C 2.030 178.114 176.117 -0.056 0.000 1.115 286 I CA 1.339 62.569 61.300 -0.117 0.000 1.392 286 I CB -0.393 37.487 38.000 -0.201 0.000 1.065 286 I HN 0.608 nan 8.210 nan 0.000 0.418 287 G N 0.747 109.512 108.800 -0.057 0.000 2.934 287 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.231 287 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.231 287 G C 0.577 175.466 174.900 -0.018 0.000 1.235 287 G CA 0.828 45.910 45.100 -0.030 0.000 0.812 287 G HN 0.397 nan 8.290 nan 0.000 0.521 288 K N -0.413 119.980 120.400 -0.011 0.000 2.477 288 K HA 0.505 4.821 4.320 -0.006 0.000 0.255 288 K C 0.835 177.440 176.600 0.009 0.000 0.952 288 K CA -0.592 55.696 56.287 0.002 0.000 0.826 288 K CB 1.858 34.362 32.500 0.007 0.000 1.331 288 K HN 0.090 nan 8.250 nan 0.000 0.437 289 K N 0.880 121.291 120.400 0.017 0.000 2.160 289 K HA -0.215 4.102 4.320 -0.006 0.000 0.206 289 K C 0.899 177.517 176.600 0.030 0.000 1.047 289 K CA 1.635 57.938 56.287 0.027 0.000 0.930 289 K CB 0.071 32.591 32.500 0.033 0.000 0.720 289 K HN 0.417 nan 8.250 nan 0.000 0.450 290 E N 0.633 120.849 120.200 0.026 0.000 2.265 290 E HA -0.109 4.237 4.350 -0.006 0.000 0.196 290 E C 1.027 177.647 176.600 0.033 0.000 0.996 290 E CA 0.787 57.204 56.400 0.028 0.000 0.832 290 E CB -0.041 29.673 29.700 0.023 0.000 0.756 290 E HN 0.263 nan 8.360 nan 0.000 0.491 291 N N -0.239 118.481 118.700 0.033 0.000 2.336 291 N HA 0.110 4.846 4.740 -0.006 0.000 0.189 291 N C 1.289 176.844 175.510 0.075 0.000 1.113 291 N CA 0.142 53.220 53.050 0.046 0.000 0.858 291 N CB 0.269 38.776 38.487 0.033 0.000 0.970 291 N HN 0.221 nan 8.380 nan 0.000 0.471 292 I N 1.740 122.352 120.570 0.070 0.000 2.127 292 I HA -0.187 3.979 4.170 -0.006 0.000 0.241 292 I C -0.637 175.552 176.117 0.121 0.000 1.075 292 I CA 1.349 62.713 61.300 0.106 0.000 1.334 292 I CB -1.226 36.819 38.000 0.075 0.000 1.040 292 I HN 0.015 nan 8.210 nan 0.000 0.405 293 P HA -0.265 nan 4.420 nan 0.000 0.216 293 P C 1.497 178.827 177.300 0.051 0.000 1.157 293 P CA 2.208 65.340 63.100 0.054 0.000 0.880 293 P CB -0.072 31.651 31.700 0.038 0.000 0.791 294 A N -1.640 121.220 122.820 0.067 0.000 1.940 294 A HA -0.225 4.092 4.320 -0.006 0.000 0.219 294 A C 2.136 179.765 177.584 0.076 0.000 1.176 294 A CA 1.579 53.651 52.037 0.060 0.000 0.631 294 A CB -1.781 17.261 19.000 0.070 0.000 0.814 294 A HN 0.162 nan 8.150 nan 0.000 0.446 295 F N 0.571 120.517 119.950 -0.008 0.000 2.128 295 F HA -0.090 4.434 4.527 -0.005 0.000 0.295 295 F C 1.968 177.757 175.800 -0.017 0.000 1.100 295 F CA 1.150 59.144 58.000 -0.010 0.000 1.260 295 F CB -0.107 38.889 39.000 -0.006 0.000 1.009 295 F HN 0.119 nan 8.300 nan 0.000 0.476 296 I N 0.771 121.299 120.570 -0.071 0.000 2.335 296 I HA -0.277 3.889 4.170 -0.006 0.000 0.251 296 I C 2.668 178.662 176.117 -0.205 0.000 1.129 296 I CA 1.431 62.649 61.300 -0.137 0.000 1.402 296 I CB -2.045 35.964 38.000 0.014 0.000 1.069 296 I HN 0.247 nan 8.210 nan 0.000 0.424 297 A N 0.309 123.041 122.820 -0.147 0.000 1.902 297 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 297 A C 2.240 179.700 177.584 -0.207 0.000 1.181 297 A CA 1.344 53.293 52.037 -0.147 0.000 0.623 297 A CB -0.550 18.403 19.000 -0.078 0.000 0.818 297 A HN 0.508 nan 8.150 nan 0.000 0.443 298 Q N -0.530 119.125 119.800 -0.242 0.000 2.119 298 Q HA -0.095 4.242 4.340 -0.006 0.000 0.201 298 Q C 2.105 177.907 176.000 -0.329 0.000 0.972 298 Q CA 1.519 57.173 55.803 -0.247 0.000 0.847 298 Q CB -0.351 28.248 28.738 -0.231 0.000 0.903 298 Q HN 0.487 nan 8.270 nan 0.000 0.433 299 V N 1.506 121.129 119.914 -0.485 0.000 2.343 299 V HA -0.238 3.879 4.120 -0.006 0.000 0.247 299 V C 1.864 177.615 176.094 -0.571 0.000 1.051 299 V CA 1.741 63.756 62.300 -0.476 0.000 1.036 299 V CB -0.335 31.213 31.823 -0.458 0.000 0.654 299 V HN 0.296 nan 8.190 nan 0.000 0.451 300 K N -0.160 119.862 120.400 -0.630 0.000 2.486 300 K HA -0.019 4.297 4.320 -0.006 0.000 0.194 300 K C 0.556 176.942 176.600 -0.358 0.000 1.033 300 K CA 0.096 55.925 56.287 -0.763 0.000 1.004 300 K CB -0.099 32.053 32.500 -0.580 0.000 0.798 300 K HN 0.375 nan 8.250 nan 0.000 0.495 301 D N 2.545 122.792 120.400 -0.255 0.000 2.346 301 D HA -0.041 4.595 4.640 -0.006 0.000 0.260 301 D C 1.073 177.311 176.300 -0.103 0.000 1.252 301 D CA 0.125 54.040 54.000 -0.143 0.000 0.895 301 D CB 0.871 41.598 40.800 -0.122 0.000 1.097 301 D HN 0.148 nan 8.370 nan 0.000 0.489 302 K N 3.191 123.555 120.400 -0.060 0.000 2.127 302 K HA -0.260 4.057 4.320 -0.006 0.000 0.208 302 K C 0.348 176.936 176.600 -0.021 0.000 1.047 302 K CA 1.633 57.906 56.287 -0.024 0.000 0.927 302 K CB -0.459 32.037 32.500 -0.007 0.000 0.716 302 K HN 0.411 nan 8.250 nan 0.000 0.450 303 N N 0.394 119.078 118.700 -0.026 0.000 2.458 303 N HA 0.040 4.776 4.740 -0.006 0.000 0.274 303 N C 0.516 176.012 175.510 -0.023 0.000 1.242 303 N CA -0.033 53.005 53.050 -0.019 0.000 0.904 303 N CB 1.552 40.031 38.487 -0.014 0.000 1.206 303 N HN 0.276 nan 8.380 nan 0.000 0.510 304 S N -1.119 114.560 115.700 -0.034 0.000 2.506 304 S HA 0.306 4.773 4.470 -0.006 0.000 0.219 304 S C 1.756 176.342 174.600 -0.023 0.000 1.031 304 S CA 0.397 58.576 58.200 -0.035 0.000 0.911 304 S CB -0.281 62.883 63.200 -0.060 0.000 0.812 304 S HN 0.490 nan 8.310 nan 0.000 0.497 305 G N 0.946 109.734 108.800 -0.020 0.000 2.220 305 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.269 305 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.269 305 G C 0.188 175.092 174.900 0.006 0.000 0.977 305 G CA 0.403 45.503 45.100 -0.001 0.000 0.634 305 G HN 0.812 nan 8.290 nan 0.000 0.539 306 V N 0.991 120.893 119.914 -0.020 0.000 2.637 306 V HA 0.464 4.580 4.120 -0.006 0.000 0.296 306 V C 0.682 176.757 176.094 -0.032 0.000 1.046 306 V CA 0.495 62.788 62.300 -0.013 0.000 1.066 306 V CB 1.374 33.154 31.823 -0.071 0.000 0.968 306 V HN 0.400 nan 8.190 nan 0.000 0.483 307 K N 3.108 123.545 120.400 0.061 0.000 2.340 307 K HA 0.577 4.893 4.320 -0.006 0.000 0.244 307 K C -1.064 175.664 176.600 0.212 0.000 0.973 307 K CA -1.118 55.232 56.287 0.104 0.000 0.828 307 K CB 1.952 34.542 32.500 0.150 0.000 1.226 307 K HN 0.421 nan 8.250 nan 0.000 0.437 308 L N 3.403 124.770 121.223 0.239 0.000 2.401 308 L HA 0.207 4.544 4.340 -0.006 0.000 0.283 308 L C -0.719 176.361 176.870 0.350 0.000 1.151 308 L CA 0.071 55.099 54.840 0.313 0.000 0.942 308 L CB -0.095 42.014 42.059 0.082 0.000 1.283 308 L HN 0.529 nan 8.230 nan 0.000 0.442 309 M N 4.081 123.904 119.600 0.371 0.000 2.249 309 M HA 0.220 4.697 4.480 -0.006 0.000 0.340 309 M C 1.479 178.057 176.300 0.463 0.000 1.166 309 M CA 0.897 56.405 55.300 0.348 0.000 1.115 309 M CB -0.387 32.377 32.600 0.274 0.000 1.606 309 M HN 0.814 nan 8.290 nan 0.000 0.448 310 G N 2.022 111.090 108.800 0.447 0.000 2.175 310 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.244 310 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.244 310 G C -0.293 174.876 174.900 0.447 0.000 0.982 310 G CA -0.454 44.963 45.100 0.529 0.000 0.641 310 G HN 0.523 nan 8.290 nan 0.000 0.527 311 F N 0.566 120.608 119.950 0.152 0.000 2.561 311 F HA 0.695 5.218 4.527 -0.006 0.000 0.321 311 F C 0.810 176.714 175.800 0.173 0.000 1.065 311 F CA 0.148 58.192 58.000 0.073 0.000 0.934 311 F CB 2.153 41.170 39.000 0.027 0.000 1.215 311 F HN 1.133 nan 8.300 nan 0.000 0.471 312 G N 1.972 110.954 108.800 0.304 0.000 2.692 312 G HA2 0.149 4.106 3.960 -0.006 0.000 0.686 312 G HA3 0.149 4.106 3.960 -0.006 0.000 0.686 312 G C -1.706 173.390 174.900 0.327 0.000 1.243 312 G CA -0.760 44.517 45.100 0.294 0.000 0.782 312 G HN 1.065 nan 8.290 nan 0.000 0.625 313 H N 0.560 119.731 119.070 0.169 0.000 3.060 313 H HA 0.419 4.972 4.556 -0.006 0.000 0.330 313 H C 1.163 176.549 175.328 0.095 0.000 1.305 313 H CA -0.278 55.864 56.048 0.157 0.000 1.209 313 H CB 1.776 31.680 29.762 0.236 0.000 1.913 313 H HN 0.622 nan 8.280 nan 0.000 0.534 314 R N 1.980 122.378 120.500 -0.171 0.000 2.090 314 R HA -0.007 4.329 4.340 -0.006 0.000 0.228 314 R C 0.834 177.163 176.300 0.049 0.000 1.110 314 R CA 2.222 58.284 56.100 -0.064 0.000 0.973 314 R CB -0.487 29.726 30.300 -0.144 0.000 0.869 314 R HN 0.342 nan 8.270 nan 0.000 0.440 315 V N -0.937 119.097 119.914 0.200 0.000 2.490 315 V HA 0.110 4.227 4.120 -0.006 0.000 0.238 315 V C 0.526 176.644 176.094 0.040 0.000 1.056 315 V CA 0.270 62.614 62.300 0.074 0.000 1.075 315 V CB -0.451 31.311 31.823 -0.101 0.000 0.746 315 V HN 0.105 nan 8.190 nan 0.000 0.479 316 Y N 1.100 121.500 120.300 0.166 0.000 2.632 316 Y HA 0.126 4.673 4.550 -0.005 0.000 0.329 316 Y C 0.761 176.663 175.900 0.003 0.000 1.174 316 Y CA 0.313 58.378 58.100 -0.058 0.000 1.469 316 Y CB 0.356 38.666 38.460 -0.249 0.000 1.242 316 Y HN 0.048 nan 8.280 nan 0.000 0.540 317 K N 2.739 123.205 120.400 0.110 0.000 3.123 317 K HA 0.251 4.568 4.320 -0.006 0.000 0.209 317 K C -0.999 175.521 176.600 -0.132 0.000 1.132 317 K CA -0.275 56.059 56.287 0.078 0.000 0.992 317 K CB 0.141 32.685 32.500 0.073 0.000 0.773 317 K HN 0.550 nan 8.250 nan 0.000 0.458 318 N N -0.865 117.548 118.700 -0.479 0.000 3.339 318 N HA 0.266 5.002 4.740 -0.006 0.000 0.275 318 N C -1.290 173.496 175.510 -1.206 0.000 1.514 318 N CA -0.705 51.654 53.050 -1.151 0.000 0.879 318 N CB 0.369 38.589 38.487 -0.446 0.000 1.557 318 N HN -0.099 nan 8.380 nan 0.000 0.524 319 F N 1.195 120.612 119.950 -0.889 0.000 2.563 319 F HA 0.082 4.605 4.527 -0.005 0.000 0.363 319 F C 1.365 176.799 175.800 -0.611 0.000 1.123 319 F CA 0.209 57.893 58.000 -0.527 0.000 1.307 319 F CB 0.318 39.132 39.000 -0.310 0.000 1.115 319 F HN 0.217 nan 8.300 nan 0.000 0.592 320 D N 5.905 126.023 120.400 -0.469 0.000 2.325 320 D HA 0.091 4.727 4.640 -0.006 0.000 0.251 320 D C -1.436 174.579 176.300 -0.475 0.000 1.196 320 D CA -2.350 51.102 54.000 -0.914 0.000 0.866 320 D CB 1.317 41.762 40.800 -0.591 0.000 1.101 320 D HN 0.158 nan 8.370 nan 0.000 0.476 321 P HA -0.165 nan 4.420 nan 0.000 0.218 321 P C 1.022 178.231 177.300 -0.152 0.000 1.146 321 P CA 0.948 63.921 63.100 -0.211 0.000 0.813 321 P CB 0.436 32.051 31.700 -0.142 0.000 0.778 322 R N -0.085 120.312 120.500 -0.171 0.000 2.115 322 R HA 0.055 4.392 4.340 -0.006 0.000 0.226 322 R C 2.567 178.809 176.300 -0.096 0.000 1.100 322 R CA 1.241 57.262 56.100 -0.132 0.000 0.980 322 R CB -0.854 29.340 30.300 -0.178 0.000 0.875 322 R HN 0.151 nan 8.270 nan 0.000 0.445 323 A N 1.555 124.330 122.820 -0.076 0.000 1.930 323 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 323 A C 2.048 179.669 177.584 0.061 0.000 1.175 323 A CA 1.214 53.289 52.037 0.065 0.000 0.627 323 A CB -0.302 18.755 19.000 0.094 0.000 0.815 323 A HN 0.186 nan 8.150 nan 0.000 0.443 324 K N -0.100 120.282 120.400 -0.031 0.000 2.057 324 K HA -0.081 4.235 4.320 -0.006 0.000 0.206 324 K C 1.790 178.338 176.600 -0.088 0.000 1.050 324 K CA 1.610 57.848 56.287 -0.081 0.000 0.935 324 K CB -0.299 32.125 32.500 -0.127 0.000 0.715 324 K HN 0.496 nan 8.250 nan 0.000 0.439 325 I N 0.743 121.270 120.570 -0.072 0.000 2.315 325 I HA -0.251 3.916 4.170 -0.006 0.000 0.248 325 I C 2.553 178.635 176.117 -0.060 0.000 1.117 325 I CA 0.745 62.008 61.300 -0.061 0.000 1.404 325 I CB -0.117 37.853 38.000 -0.049 0.000 1.071 325 I HN 0.236 nan 8.210 nan 0.000 0.419 326 M N 0.422 119.994 119.600 -0.046 0.000 2.117 326 M HA -0.243 4.234 4.480 -0.006 0.000 0.262 326 M C 2.292 178.526 176.300 -0.110 0.000 1.065 326 M CA 1.831 57.116 55.300 -0.025 0.000 1.114 326 M CB -0.424 32.215 32.600 0.064 0.000 1.361 326 M HN 0.147 nan 8.290 nan 0.000 0.408 327 Q N -0.650 118.998 119.800 -0.254 0.000 2.050 327 Q HA -0.270 4.066 4.340 -0.006 0.000 0.202 327 Q C 2.189 178.008 176.000 -0.301 0.000 0.980 327 Q CA 1.999 57.447 55.803 -0.591 0.000 0.840 327 Q CB -0.250 28.020 28.738 -0.780 0.000 0.898 327 Q HN 0.700 nan 8.270 nan 0.000 0.424 328 Q N -0.669 119.048 119.800 -0.137 0.000 2.096 328 Q HA -0.158 4.179 4.340 -0.006 0.000 0.204 328 Q C 1.740 177.726 176.000 -0.024 0.000 0.982 328 Q CA 1.950 57.737 55.803 -0.026 0.000 0.850 328 Q CB 0.041 28.756 28.738 -0.040 0.000 0.901 328 Q HN 0.382 nan 8.270 nan 0.000 0.422 329 T N -0.103 114.417 114.554 -0.057 0.000 2.821 329 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 329 T C 1.913 176.578 174.700 -0.058 0.000 1.046 329 T CA 1.124 63.201 62.100 -0.038 0.000 1.139 329 T CB -0.390 68.461 68.868 -0.027 0.000 0.871 329 T HN 0.411 nan 8.240 nan 0.000 0.454 330 C N 0.982 120.204 119.300 -0.130 0.000 2.413 330 C HA -0.106 4.351 4.460 -0.006 0.000 0.277 330 C C 2.673 177.569 174.990 -0.157 0.000 1.228 330 C CA 0.380 59.294 59.018 -0.174 0.000 1.731 330 C CB -1.224 26.337 27.740 -0.297 0.000 2.042 330 C HN 0.601 nan 8.230 nan 0.000 0.468 331 H N 0.634 119.663 119.070 -0.068 0.000 2.321 331 H HA -0.109 4.443 4.556 -0.007 0.000 0.300 331 H C 2.185 177.490 175.328 -0.039 0.000 1.087 331 H CA 1.756 57.772 56.048 -0.054 0.000 1.319 331 H CB -0.645 29.077 29.762 -0.067 0.000 1.379 331 H HN 0.639 nan 8.280 nan 0.000 0.501 332 E N 0.077 120.327 120.200 0.084 0.000 2.058 332 E HA -0.119 4.228 4.350 -0.006 0.000 0.194 332 E C 2.469 179.082 176.600 0.021 0.000 0.997 332 E CA 1.279 57.702 56.400 0.038 0.000 0.801 332 E CB 0.063 29.775 29.700 0.020 0.000 0.746 332 E HN 0.112 nan 8.360 nan 0.000 0.450 333 V N 1.351 121.270 119.914 0.008 0.000 2.307 333 V HA -0.247 3.870 4.120 -0.006 0.000 0.245 333 V C 2.326 178.421 176.094 0.001 0.000 1.045 333 V CA 1.429 63.730 62.300 0.002 0.000 1.024 333 V CB -0.472 31.346 31.823 -0.007 0.000 0.651 333 V HN 0.272 nan 8.190 nan 0.000 0.449 334 L N -0.264 120.959 121.223 -0.000 0.000 2.042 334 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 334 L C 2.657 179.535 176.870 0.014 0.000 1.076 334 L CA 2.057 56.900 54.840 0.005 0.000 0.749 334 L CB -1.064 40.999 42.059 0.007 0.000 0.893 334 L HN 0.360 nan 8.230 nan 0.000 0.432 335 T N -0.764 113.806 114.554 0.026 0.000 2.708 335 T HA -0.195 4.151 4.350 -0.006 0.000 0.266 335 T C 1.750 176.455 174.700 0.009 0.000 1.037 335 T CA 1.382 63.493 62.100 0.020 0.000 1.146 335 T CB -0.145 68.737 68.868 0.023 0.000 0.865 335 T HN 0.395 nan 8.240 nan 0.000 0.435 336 E N 0.535 120.740 120.200 0.007 0.000 2.150 336 E HA 0.010 4.357 4.350 -0.006 0.000 0.193 336 E C 1.923 178.522 176.600 -0.002 0.000 0.985 336 E CA 0.649 57.050 56.400 0.003 0.000 0.814 336 E CB -0.153 29.550 29.700 0.005 0.000 0.752 336 E HN 0.436 nan 8.360 nan 0.000 0.466 337 L N -0.364 120.857 121.223 -0.003 0.000 2.554 337 L HA 0.081 4.418 4.340 -0.006 0.000 0.226 337 L C 1.321 178.186 176.870 -0.008 0.000 1.137 337 L CA 0.399 55.233 54.840 -0.009 0.000 0.863 337 L CB 0.017 42.069 42.059 -0.012 0.000 0.985 337 L HN 0.259 nan 8.230 nan 0.000 0.451 338 G N 0.901 109.698 108.800 -0.004 0.000 2.136 338 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.242 338 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.242 338 G C 0.149 175.049 174.900 -0.001 0.000 0.989 338 G CA -0.239 44.859 45.100 -0.003 0.000 0.682 338 G HN 0.295 nan 8.290 nan 0.000 0.522 339 I N 0.529 121.100 120.570 0.002 0.000 2.337 339 I HA 0.214 4.381 4.170 -0.006 0.000 0.291 339 I C 1.570 177.694 176.117 0.011 0.000 1.046 339 I CA -0.462 60.840 61.300 0.004 0.000 1.324 339 I CB 1.144 39.145 38.000 0.002 0.000 1.409 339 I HN 0.006 nan 8.210 nan 0.000 0.494 340 K N 3.080 123.486 120.400 0.011 0.000 2.228 340 K HA 0.006 4.323 4.320 -0.006 0.000 0.202 340 K C -0.076 176.537 176.600 0.022 0.000 1.051 340 K CA 0.796 57.092 56.287 0.015 0.000 0.960 340 K CB 0.067 32.572 32.500 0.009 0.000 0.743 340 K HN 0.579 nan 8.250 nan 0.000 0.458 341 D N -0.143 120.269 120.400 0.020 0.000 2.859 341 D HA 0.103 4.740 4.640 -0.006 0.000 0.223 341 D C -2.033 174.278 176.300 0.020 0.000 1.218 341 D CA -0.619 53.396 54.000 0.025 0.000 0.850 341 D CB 1.612 42.425 40.800 0.022 0.000 1.656 341 D HN -0.170 nan 8.370 nan 0.000 0.484 342 D N 3.643 124.057 120.400 0.023 0.000 2.421 342 D HA 0.279 4.916 4.640 -0.006 0.000 0.254 342 D C -1.975 174.335 176.300 0.017 0.000 1.238 342 D CA -2.061 51.946 54.000 0.013 0.000 0.919 342 D CB 2.283 43.083 40.800 0.001 0.000 1.152 342 D HN 0.080 nan 8.370 nan 0.000 0.552 343 P HA -0.152 nan 4.420 nan 0.000 0.216 343 P C 1.653 178.959 177.300 0.010 0.000 1.157 343 P CA 0.528 63.637 63.100 0.014 0.000 0.880 343 P CB 0.477 32.182 31.700 0.009 0.000 0.791 344 L N -1.528 119.695 121.223 0.000 0.000 2.083 344 L HA -0.134 4.203 4.340 -0.006 0.000 0.209 344 L C 2.271 179.135 176.870 -0.011 0.000 1.083 344 L CA 1.567 56.398 54.840 -0.015 0.000 0.752 344 L CB -1.644 40.404 42.059 -0.019 0.000 0.899 344 L HN -0.050 nan 8.230 nan 0.000 0.433 345 L N -0.746 120.480 121.223 0.005 0.000 2.056 345 L HA -0.182 4.155 4.340 -0.006 0.000 0.207 345 L C 2.048 178.963 176.870 0.074 0.000 1.078 345 L CA 1.749 56.606 54.840 0.028 0.000 0.749 345 L CB -0.868 41.174 42.059 -0.028 0.000 0.901 345 L HN 0.259 nan 8.230 nan 0.000 0.433 346 D N -0.459 119.979 120.400 0.062 0.000 2.123 346 D HA -0.210 4.427 4.640 -0.006 0.000 0.196 346 D C 2.184 178.536 176.300 0.086 0.000 0.992 346 D CA 1.607 55.657 54.000 0.083 0.000 0.833 346 D CB -0.281 40.556 40.800 0.061 0.000 0.954 346 D HN 0.335 nan 8.370 nan 0.000 0.455 347 L N 0.956 122.211 121.223 0.054 0.000 2.017 347 L HA -0.065 4.272 4.340 -0.006 0.000 0.208 347 L C 2.163 179.075 176.870 0.070 0.000 1.073 347 L CA 1.858 56.723 54.840 0.042 0.000 0.745 347 L CB -0.854 41.204 42.059 -0.001 0.000 0.894 347 L HN -0.018 nan 8.230 nan 0.000 0.432 348 A N -1.105 121.741 122.820 0.044 0.000 1.908 348 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 348 A C 2.272 180.072 177.584 0.359 0.000 1.181 348 A CA 2.137 54.199 52.037 0.043 0.000 0.627 348 A CB -1.176 17.683 19.000 -0.236 0.000 0.818 348 A HN 0.323 nan 8.150 nan 0.000 0.445 349 V N -0.076 120.056 119.914 0.363 0.000 2.343 349 V HA -0.220 3.897 4.120 -0.006 0.000 0.247 349 V C 2.638 178.900 176.094 0.281 0.000 1.051 349 V CA 2.377 64.916 62.300 0.398 0.000 1.036 349 V CB -0.679 31.313 31.823 0.283 0.000 0.654 349 V HN 0.646 nan 8.190 nan 0.000 0.451 350 E N 0.229 120.546 120.200 0.195 0.000 2.106 350 E HA -0.195 4.151 4.350 -0.006 0.000 0.192 350 E C 1.910 178.589 176.600 0.131 0.000 0.984 350 E CA 1.095 57.578 56.400 0.137 0.000 0.806 350 E CB -0.477 29.282 29.700 0.097 0.000 0.750 350 E HN 0.426 nan 8.360 nan 0.000 0.458 351 L N 1.166 122.485 121.223 0.159 0.000 2.083 351 L HA -0.117 4.219 4.340 -0.006 0.000 0.209 351 L C 2.223 179.139 176.870 0.077 0.000 1.083 351 L CA 2.304 57.217 54.840 0.121 0.000 0.752 351 L CB -0.670 41.501 42.059 0.187 0.000 0.899 351 L HN 0.279 nan 8.230 nan 0.000 0.433 352 E N -0.407 119.937 120.200 0.240 0.000 2.051 352 E HA -0.281 4.065 4.350 -0.006 0.000 0.192 352 E C 2.147 178.843 176.600 0.159 0.000 0.991 352 E CA 1.459 58.003 56.400 0.241 0.000 0.799 352 E CB -0.085 29.829 29.700 0.357 0.000 0.748 352 E HN 0.527 nan 8.360 nan 0.000 0.449 353 K N 0.183 120.675 120.400 0.153 0.000 2.057 353 K HA -0.130 4.187 4.320 -0.006 0.000 0.207 353 K C 2.215 178.846 176.600 0.051 0.000 1.049 353 K CA 1.563 57.918 56.287 0.113 0.000 0.931 353 K CB -0.148 32.419 32.500 0.112 0.000 0.714 353 K HN 0.219 nan 8.250 nan 0.000 0.440 354 I N 0.793 121.373 120.570 0.017 0.000 2.179 354 I HA -0.299 3.868 4.170 -0.006 0.000 0.242 354 I C 2.466 178.523 176.117 -0.099 0.000 1.088 354 I CA 1.228 62.517 61.300 -0.017 0.000 1.357 354 I CB -0.335 37.657 38.000 -0.013 0.000 1.051 354 I HN 0.167 nan 8.210 nan 0.000 0.409 355 A N 0.747 123.389 122.820 -0.296 0.000 1.877 355 A HA -0.163 4.154 4.320 -0.006 0.000 0.216 355 A C 2.247 179.661 177.584 -0.282 0.000 1.186 355 A CA 1.416 53.024 52.037 -0.714 0.000 0.620 355 A CB -0.966 17.180 19.000 -1.424 0.000 0.822 355 A HN 0.410 nan 8.150 nan 0.000 0.443 356 L N 0.594 121.764 121.223 -0.088 0.000 2.456 356 L HA -0.099 4.238 4.340 -0.006 0.000 0.224 356 L C 1.961 178.853 176.870 0.036 0.000 1.148 356 L CA 1.259 56.097 54.840 -0.004 0.000 0.825 356 L CB -0.276 41.822 42.059 0.066 0.000 0.937 356 L HN 0.598 nan 8.230 nan 0.000 0.450 357 S N -3.474 112.257 115.700 0.051 0.000 2.593 357 S HA 0.104 4.571 4.470 -0.006 0.000 0.236 357 S C 0.234 174.888 174.600 0.091 0.000 0.991 357 S CA -0.652 57.589 58.200 0.068 0.000 0.963 357 S CB 0.073 63.310 63.200 0.062 0.000 0.865 357 S HN 0.198 nan 8.310 nan 0.000 0.488 358 D N 1.583 122.071 120.400 0.147 0.000 2.256 358 D HA 0.230 4.867 4.640 -0.006 0.000 0.240 358 D C 0.319 176.751 176.300 0.219 0.000 1.062 358 D CA -0.217 53.908 54.000 0.209 0.000 0.832 358 D CB 1.972 42.967 40.800 0.325 0.000 1.135 358 D HN 0.032 nan 8.370 nan 0.000 0.484 359 D N 2.620 123.096 120.400 0.127 0.000 2.203 359 D HA -0.297 4.340 4.640 -0.006 0.000 0.199 359 D C 1.572 177.890 176.300 0.029 0.000 0.997 359 D CA 1.380 55.421 54.000 0.069 0.000 0.863 359 D CB -0.134 40.691 40.800 0.041 0.000 0.928 359 D HN 0.561 nan 8.370 nan 0.000 0.458 360 Y N -0.264 119.973 120.300 -0.105 0.000 2.128 360 Y HA -0.244 4.303 4.550 -0.006 0.000 0.284 360 Y C 1.692 177.364 175.900 -0.381 0.000 1.154 360 Y CA 1.914 59.830 58.100 -0.308 0.000 1.149 360 Y CB -0.542 37.599 38.460 -0.533 0.000 0.976 360 Y HN 0.014 nan 8.280 nan 0.000 0.505 361 F N -1.346 118.667 119.950 0.106 0.000 2.234 361 F HA -0.115 4.409 4.527 -0.005 0.000 0.296 361 F C 2.329 178.056 175.800 -0.123 0.000 1.089 361 F CA 1.123 59.122 58.000 -0.002 0.000 1.343 361 F CB -0.998 38.029 39.000 0.046 0.000 1.040 361 F HN -0.135 nan 8.300 nan 0.000 0.498 362 V N 0.371 120.322 119.914 0.062 0.000 2.295 362 V HA -0.332 3.784 4.120 -0.006 0.000 0.246 362 V C 2.464 178.533 176.094 -0.042 0.000 1.049 362 V CA 2.266 64.553 62.300 -0.022 0.000 1.024 362 V CB -0.889 30.941 31.823 0.013 0.000 0.648 362 V HN 0.419 nan 8.190 nan 0.000 0.447 363 Q N 0.251 120.008 119.800 -0.072 0.000 2.170 363 Q HA -0.213 4.124 4.340 -0.006 0.000 0.203 363 Q C 2.125 178.059 176.000 -0.110 0.000 0.976 363 Q CA 1.670 57.421 55.803 -0.088 0.000 0.858 363 Q CB -0.060 28.608 28.738 -0.117 0.000 0.907 363 Q HN 0.555 nan 8.270 nan 0.000 0.433 364 R N 0.036 120.434 120.500 -0.169 0.000 2.317 364 R HA 0.121 4.458 4.340 -0.006 0.000 0.208 364 R C -0.177 176.108 176.300 -0.024 0.000 0.914 364 R CA 0.109 56.121 56.100 -0.147 0.000 1.060 364 R CB 0.414 30.537 30.300 -0.296 0.000 1.015 364 R HN 0.120 nan 8.270 nan 0.000 0.498 365 K N 0.993 121.398 120.400 0.009 0.000 3.148 365 K HA -0.185 4.132 4.320 -0.006 0.000 0.267 365 K C -0.883 175.825 176.600 0.180 0.000 0.996 365 K CA 0.708 57.075 56.287 0.133 0.000 0.737 365 K CB -1.757 30.851 32.500 0.180 0.000 1.308 365 K HN 0.300 nan 8.250 nan 0.000 0.470 366 L N 1.321 122.569 121.223 0.041 0.000 2.264 366 L HA 0.451 4.787 4.340 -0.006 0.000 0.289 366 L C 0.080 176.899 176.870 -0.086 0.000 1.044 366 L CA -0.686 54.260 54.840 0.178 0.000 0.807 366 L CB 0.341 42.643 42.059 0.404 0.000 1.192 366 L HN 0.001 nan 8.230 nan 0.000 0.425 367 Y N 2.580 122.769 120.300 -0.186 0.000 2.634 367 Y HA 0.491 5.037 4.550 -0.006 0.000 0.340 367 Y C -2.295 172.914 175.900 -1.151 0.000 1.058 367 Y CA -2.833 54.852 58.100 -0.693 0.000 1.081 367 Y CB 1.247 39.307 38.460 -0.666 0.000 1.295 367 Y HN 0.400 nan 8.280 nan 0.000 0.487 368 P HA 0.068 nan 4.420 nan 0.000 0.268 368 P C -1.116 175.982 177.300 -0.337 0.000 1.205 368 P CA 0.061 62.532 63.100 -1.048 0.000 0.771 368 P CB 0.421 31.722 31.700 -0.666 0.000 0.858 369 N N 0.777 119.410 118.700 -0.112 0.000 2.592 369 N HA 0.177 4.913 4.740 -0.006 0.000 0.292 369 N C 0.783 176.341 175.510 0.081 0.000 1.260 369 N CA -0.929 52.142 53.050 0.037 0.000 0.910 369 N CB -0.307 38.313 38.487 0.222 0.000 1.257 369 N HN 0.043 nan 8.380 nan 0.000 0.569 370 V N -0.291 119.650 119.914 0.046 0.000 2.527 370 V HA -0.246 3.870 4.120 -0.006 0.000 0.255 370 V C 0.549 176.687 176.094 0.073 0.000 1.081 370 V CA 2.214 64.502 62.300 -0.019 0.000 1.092 370 V CB -0.732 30.983 31.823 -0.181 0.000 0.673 370 V HN 0.634 nan 8.190 nan 0.000 0.470 371 D N -1.368 119.142 120.400 0.183 0.000 2.355 371 D HA -0.058 4.578 4.640 -0.006 0.000 0.218 371 D C 1.690 178.103 176.300 0.187 0.000 1.004 371 D CA 0.563 54.694 54.000 0.219 0.000 0.880 371 D CB 0.060 41.043 40.800 0.306 0.000 0.911 371 D HN 0.569 nan 8.370 nan 0.000 0.528 372 F N 0.339 120.289 119.950 -0.001 0.000 2.146 372 F HA -0.161 4.363 4.527 -0.005 0.000 0.298 372 F C 1.445 177.068 175.800 -0.295 0.000 1.096 372 F CA 1.329 59.237 58.000 -0.153 0.000 1.275 372 F CB -0.071 38.760 39.000 -0.282 0.000 1.008 372 F HN -0.082 nan 8.300 nan 0.000 0.480 373 Y N -1.107 119.234 120.300 0.069 0.000 2.444 373 Y HA 0.063 4.609 4.550 -0.006 0.000 0.249 373 Y C 2.481 178.326 175.900 -0.093 0.000 1.134 373 Y CA 0.298 58.364 58.100 -0.056 0.000 1.261 373 Y CB -0.205 38.262 38.460 0.012 0.000 1.143 373 Y HN 0.053 nan 8.280 nan 0.000 0.523 374 S N -0.498 115.228 115.700 0.042 0.000 2.368 374 S HA -0.144 4.322 4.470 -0.006 0.000 0.224 374 S C 2.309 176.749 174.600 -0.268 0.000 1.029 374 S CA 1.240 59.408 58.200 -0.052 0.000 0.988 374 S CB -1.099 62.111 63.200 0.016 0.000 0.838 374 S HN 0.431 nan 8.310 nan 0.000 0.462 375 G N 1.821 110.412 108.800 -0.349 0.000 2.450 375 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.220 375 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.220 375 G C 1.400 176.092 174.900 -0.347 0.000 1.130 375 G CA 0.979 45.664 45.100 -0.692 0.000 0.760 375 G HN 0.576 nan 8.290 nan 0.000 0.557 376 I N 0.373 120.853 120.570 -0.149 0.000 2.179 376 I HA -0.151 4.015 4.170 -0.006 0.000 0.242 376 I C 2.640 178.711 176.117 -0.077 0.000 1.088 376 I CA 0.867 62.127 61.300 -0.066 0.000 1.357 376 I CB -0.173 37.810 38.000 -0.028 0.000 1.051 376 I HN 0.155 nan 8.210 nan 0.000 0.409 377 I N 0.304 120.813 120.570 -0.102 0.000 2.202 377 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 377 I C 2.436 178.497 176.117 -0.092 0.000 1.091 377 I CA 1.410 62.661 61.300 -0.082 0.000 1.368 377 I CB -0.302 37.658 38.000 -0.066 0.000 1.058 377 I HN 0.169 nan 8.210 nan 0.000 0.410 378 L N 0.607 121.711 121.223 -0.199 0.000 2.042 378 L HA -0.263 4.073 4.340 -0.006 0.000 0.210 378 L C 2.648 179.530 176.870 0.020 0.000 1.076 378 L CA 1.553 56.293 54.840 -0.166 0.000 0.749 378 L CB -0.684 41.074 42.059 -0.503 0.000 0.893 378 L HN 0.252 nan 8.230 nan 0.000 0.432 379 K N 0.511 120.945 120.400 0.057 0.000 2.097 379 K HA -0.189 4.127 4.320 -0.006 0.000 0.206 379 K C 2.071 178.709 176.600 0.062 0.000 1.049 379 K CA 1.379 57.772 56.287 0.177 0.000 0.933 379 K CB -0.082 32.542 32.500 0.206 0.000 0.717 379 K HN 0.283 nan 8.250 nan 0.000 0.442 380 A N 0.667 123.497 122.820 0.016 0.000 2.067 380 A HA -0.078 4.238 4.320 -0.006 0.000 0.219 380 A C 1.810 179.381 177.584 -0.021 0.000 1.158 380 A CA 1.158 53.190 52.037 -0.007 0.000 0.661 380 A CB -0.315 18.674 19.000 -0.017 0.000 0.801 380 A HN 0.359 nan 8.150 nan 0.000 0.452 381 M N -1.351 118.243 119.600 -0.009 0.000 2.561 381 M HA 0.183 4.660 4.480 -0.006 0.000 0.238 381 M C 1.319 177.563 176.300 -0.094 0.000 1.131 381 M CA 0.757 56.047 55.300 -0.018 0.000 1.046 381 M CB 0.313 32.937 32.600 0.040 0.000 1.532 381 M HN 0.584 nan 8.290 nan 0.000 0.497 382 G N 1.546 110.296 108.800 -0.083 0.000 2.157 382 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.248 382 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.248 382 G C 0.063 174.957 174.900 -0.009 0.000 0.979 382 G CA -0.347 44.645 45.100 -0.179 0.000 0.650 382 G HN 0.445 nan 8.290 nan 0.000 0.529 383 I N 3.463 124.134 120.570 0.168 0.000 2.416 383 I HA 0.298 4.464 4.170 -0.006 0.000 0.288 383 I C -1.137 175.114 176.117 0.224 0.000 1.051 383 I CA -2.112 59.335 61.300 0.246 0.000 1.375 383 I CB 1.141 39.292 38.000 0.252 0.000 1.407 383 I HN -0.032 nan 8.210 nan 0.000 0.516 384 P HA 0.093 nan 4.420 nan 0.000 0.274 384 P C 0.441 177.512 177.300 -0.383 0.000 1.237 384 P CA -0.288 62.781 63.100 -0.053 0.000 0.793 384 P CB 0.862 32.572 31.700 0.017 0.000 0.977 385 T N 0.773 114.930 114.554 -0.662 0.000 2.737 385 T HA -0.161 4.186 4.350 -0.006 0.000 0.269 385 T C 1.804 176.055 174.700 -0.749 0.000 1.040 385 T CA 2.437 63.771 62.100 -1.277 0.000 1.142 385 T CB -0.848 67.644 68.868 -0.627 0.000 0.861 385 T HN 0.667 nan 8.240 nan 0.000 0.456 386 S N 0.507 115.985 115.700 -0.370 0.000 2.500 386 S HA 0.039 4.506 4.470 -0.006 0.000 0.239 386 S C 1.639 176.105 174.600 -0.224 0.000 0.989 386 S CA 0.599 58.625 58.200 -0.290 0.000 0.951 386 S CB -0.275 62.780 63.200 -0.242 0.000 0.759 386 S HN 0.255 nan 8.310 nan 0.000 0.523 387 M N -0.162 119.351 119.600 -0.146 0.000 2.313 387 M HA 0.367 4.844 4.480 -0.006 0.000 0.273 387 M C 0.429 176.853 176.300 0.207 0.000 1.049 387 M CA -0.138 55.164 55.300 0.004 0.000 1.004 387 M CB -0.626 31.935 32.600 -0.065 0.000 1.461 387 M HN 0.214 nan 8.290 nan 0.000 0.514 388 F N 1.361 121.341 119.950 0.049 0.000 2.095 388 F HA -0.128 4.395 4.527 -0.007 0.000 0.298 388 F C 2.449 178.317 175.800 0.112 0.000 1.104 388 F CA 1.431 59.473 58.000 0.070 0.000 1.232 388 F CB -1.789 37.269 39.000 0.097 0.000 0.987 388 F HN 0.158 nan 8.300 nan 0.000 0.475 389 T N -0.364 114.407 114.554 0.362 0.000 2.904 389 T HA -0.056 4.291 4.350 -0.006 0.000 0.267 389 T C 2.340 177.144 174.700 0.173 0.000 1.059 389 T CA 0.830 63.099 62.100 0.281 0.000 1.137 389 T CB -0.506 68.518 68.868 0.260 0.000 0.879 389 T HN 0.031 nan 8.240 nan 0.000 0.467 390 V N 1.476 121.470 119.914 0.132 0.000 2.427 390 V HA -0.054 4.063 4.120 -0.006 0.000 0.248 390 V C 2.307 178.442 176.094 0.068 0.000 1.051 390 V CA 1.149 63.490 62.300 0.069 0.000 1.048 390 V CB -0.512 31.342 31.823 0.051 0.000 0.666 390 V HN 0.406 nan 8.190 nan 0.000 0.456 391 L N -1.250 120.038 121.223 0.108 0.000 2.093 391 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 391 L C 2.289 179.138 176.870 -0.036 0.000 1.085 391 L CA 1.672 56.539 54.840 0.046 0.000 0.755 391 L CB -0.373 41.733 42.059 0.078 0.000 0.904 391 L HN 0.322 nan 8.230 nan 0.000 0.435 392 F N 0.774 120.608 119.950 -0.194 0.000 2.102 392 F HA -0.202 4.322 4.527 -0.005 0.000 0.298 392 F C 2.412 178.076 175.800 -0.226 0.000 1.105 392 F CA 1.191 59.040 58.000 -0.253 0.000 1.239 392 F CB -0.936 37.994 39.000 -0.118 0.000 0.991 392 F HN 0.152 nan 8.300 nan 0.000 0.474 393 A N -0.331 122.522 122.820 0.054 0.000 1.933 393 A HA -0.133 4.184 4.320 -0.006 0.000 0.218 393 A C 2.418 179.895 177.584 -0.179 0.000 1.175 393 A CA 1.942 53.916 52.037 -0.106 0.000 0.628 393 A CB -1.347 17.703 19.000 0.083 0.000 0.814 393 A HN 0.248 nan 8.150 nan 0.000 0.444 394 V N -0.239 119.587 119.914 -0.145 0.000 2.295 394 V HA -0.263 3.853 4.120 -0.006 0.000 0.246 394 V C 3.060 179.044 176.094 -0.183 0.000 1.049 394 V CA 2.066 64.232 62.300 -0.224 0.000 1.024 394 V CB -1.221 30.320 31.823 -0.469 0.000 0.648 394 V HN 0.629 nan 8.190 nan 0.000 0.447 395 A N 0.188 122.915 122.820 -0.154 0.000 1.873 395 A HA -0.226 4.090 4.320 -0.006 0.000 0.215 395 A C 2.288 179.776 177.584 -0.159 0.000 1.186 395 A CA 1.976 53.955 52.037 -0.096 0.000 0.616 395 A CB -0.541 18.436 19.000 -0.038 0.000 0.823 395 A HN 0.428 nan 8.150 nan 0.000 0.442 396 R N 0.018 120.362 120.500 -0.260 0.000 2.189 396 R HA -0.045 4.292 4.340 -0.006 0.000 0.223 396 R C 1.833 177.607 176.300 -0.877 0.000 1.092 396 R CA 1.895 57.643 56.100 -0.587 0.000 0.989 396 R CB -1.466 28.343 30.300 -0.820 0.000 0.876 396 R HN 0.466 nan 8.270 nan 0.000 0.457 397 T N -0.378 113.821 114.554 -0.592 0.000 2.778 397 T HA -0.153 4.194 4.350 -0.006 0.000 0.269 397 T C 1.492 176.156 174.700 -0.060 0.000 1.050 397 T CA 1.985 63.995 62.100 -0.149 0.000 1.137 397 T CB -0.325 68.541 68.868 -0.003 0.000 0.860 397 T HN 0.363 nan 8.240 nan 0.000 0.468 398 T N 0.930 115.414 114.554 -0.117 0.000 2.708 398 T HA -0.060 4.286 4.350 -0.006 0.000 0.266 398 T C 2.229 176.912 174.700 -0.028 0.000 1.037 398 T CA 1.435 63.499 62.100 -0.059 0.000 1.146 398 T CB -0.818 68.000 68.868 -0.083 0.000 0.865 398 T HN 0.530 nan 8.240 nan 0.000 0.435 399 G N 0.254 109.001 108.800 -0.089 0.000 2.418 399 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.217 399 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.217 399 G C 1.359 176.341 174.900 0.137 0.000 1.158 399 G CA 0.470 45.560 45.100 -0.016 0.000 0.771 399 G HN 0.418 nan 8.290 nan 0.000 0.545 400 W N 1.007 122.341 121.300 0.058 0.000 2.335 400 W HA -0.128 4.529 4.660 -0.005 0.000 0.311 400 W C 2.845 179.413 176.519 0.082 0.000 1.213 400 W CA 1.780 59.159 57.345 0.056 0.000 1.274 400 W CB -1.372 28.094 29.460 0.010 0.000 1.148 400 W HN 0.215 nan 8.180 nan 0.000 0.498 401 V N -1.914 118.169 119.914 0.281 0.000 2.667 401 V HA -0.148 3.969 4.120 -0.006 0.000 0.252 401 V C 1.999 178.257 176.094 0.272 0.000 1.065 401 V CA 2.163 64.606 62.300 0.237 0.000 1.083 401 V CB -1.013 30.857 31.823 0.079 0.000 0.692 401 V HN -0.030 nan 8.190 nan 0.000 0.468 402 S N 0.034 115.837 115.700 0.173 0.000 2.368 402 S HA -0.146 4.321 4.470 -0.006 0.000 0.224 402 S C 2.061 176.729 174.600 0.114 0.000 1.029 402 S CA 1.633 59.900 58.200 0.112 0.000 0.988 402 S CB -0.357 62.879 63.200 0.060 0.000 0.838 402 S HN 0.679 nan 8.310 nan 0.000 0.462 403 Q N -0.338 119.557 119.800 0.159 0.000 2.079 403 Q HA -0.113 4.223 4.340 -0.006 0.000 0.200 403 Q C 1.914 177.994 176.000 0.134 0.000 0.974 403 Q CA 1.115 57.000 55.803 0.137 0.000 0.840 403 Q CB -0.413 28.433 28.738 0.181 0.000 0.898 403 Q HN 0.762 nan 8.270 nan 0.000 0.430 404 W N 2.350 123.670 121.300 0.033 0.000 2.335 404 W HA -0.199 4.457 4.660 -0.006 0.000 0.311 404 W C 2.217 178.730 176.519 -0.009 0.000 1.213 404 W CA 1.790 59.136 57.345 0.002 0.000 1.274 404 W CB -0.183 29.269 29.460 -0.013 0.000 1.148 404 W HN 0.018 nan 8.180 nan 0.000 0.498 405 K N 0.368 120.677 120.400 -0.151 0.000 2.063 405 K HA -0.289 4.027 4.320 -0.006 0.000 0.208 405 K C 2.195 178.589 176.600 -0.345 0.000 1.048 405 K CA 2.038 58.063 56.287 -0.436 0.000 0.928 405 K CB -0.524 31.928 32.500 -0.081 0.000 0.713 405 K HN 0.360 nan 8.250 nan 0.000 0.442 406 E N 0.272 120.369 120.200 -0.172 0.000 2.051 406 E HA -0.228 4.118 4.350 -0.006 0.000 0.192 406 E C 2.106 178.609 176.600 -0.162 0.000 0.991 406 E CA 1.096 57.419 56.400 -0.129 0.000 0.799 406 E CB -0.072 29.595 29.700 -0.055 0.000 0.748 406 E HN 0.251 nan 8.360 nan 0.000 0.449 407 M N 0.877 120.372 119.600 -0.175 0.000 2.065 407 M HA -0.172 4.305 4.480 -0.006 0.000 0.259 407 M C 2.227 178.390 176.300 -0.229 0.000 1.069 407 M CA 1.411 56.613 55.300 -0.164 0.000 1.110 407 M CB -0.518 32.010 32.600 -0.119 0.000 1.328 407 M HN 0.293 nan 8.290 nan 0.000 0.405 408 I N 0.876 121.201 120.570 -0.409 0.000 2.614 408 I HA -0.181 3.986 4.170 -0.006 0.000 0.258 408 I C 1.767 177.707 176.117 -0.295 0.000 1.189 408 I CA 1.427 62.482 61.300 -0.409 0.000 1.462 408 I CB -0.272 37.283 38.000 -0.742 0.000 1.092 408 I HN 0.397 nan 8.210 nan 0.000 0.442 409 E N -0.239 119.793 120.200 -0.281 0.000 2.474 409 E HA -0.027 4.319 4.350 -0.006 0.000 0.194 409 E C 0.599 177.124 176.600 -0.125 0.000 1.041 409 E CA -0.123 56.166 56.400 -0.186 0.000 0.874 409 E CB 0.128 29.722 29.700 -0.177 0.000 0.914 409 E HN 0.451 nan 8.360 nan 0.000 0.498 410 E N 2.445 122.573 120.200 -0.121 0.000 2.366 410 E HA 0.056 4.403 4.350 -0.006 0.000 0.266 410 E C -2.385 174.175 176.600 -0.066 0.000 1.015 410 E CA -2.163 54.188 56.400 -0.083 0.000 0.906 410 E CB 0.625 30.279 29.700 -0.076 0.000 0.979 410 E HN -0.173 nan 8.360 nan 0.000 0.443 411 P HA 0.069 nan 4.420 nan 0.000 0.265 411 P C 0.122 177.401 177.300 -0.035 0.000 1.193 411 P CA 0.764 63.840 63.100 -0.040 0.000 0.765 411 P CB 0.778 32.459 31.700 -0.032 0.000 0.823 412 G N 1.066 109.848 108.800 -0.031 0.000 2.141 412 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.242 412 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.242 412 G C 0.253 175.135 174.900 -0.030 0.000 0.982 412 G CA -0.387 44.698 45.100 -0.026 0.000 0.662 412 G HN 0.673 nan 8.290 nan 0.000 0.527 413 Q N 0.591 120.367 119.800 -0.040 0.000 2.315 413 Q HA 0.359 4.696 4.340 -0.006 0.000 0.289 413 Q C 0.501 176.482 176.000 -0.032 0.000 1.044 413 Q CA 0.620 56.396 55.803 -0.045 0.000 0.920 413 Q CB 0.285 28.983 28.738 -0.065 0.000 1.214 413 Q HN 0.656 nan 8.270 nan 0.000 0.392 414 R N 2.826 123.309 120.500 -0.028 0.000 2.888 414 R HA 0.505 4.842 4.340 -0.006 0.000 0.264 414 R C -0.227 176.063 176.300 -0.018 0.000 1.045 414 R CA -0.973 55.116 56.100 -0.019 0.000 0.962 414 R CB 1.432 31.723 30.300 -0.015 0.000 1.210 414 R HN 0.714 nan 8.270 nan 0.000 0.479 415 I N 0.721 121.284 120.570 -0.011 0.000 2.754 415 I HA 0.007 4.174 4.170 -0.006 0.000 0.285 415 I C -0.353 175.755 176.117 -0.015 0.000 1.166 415 I CA 0.551 61.846 61.300 -0.009 0.000 1.417 415 I CB 0.958 38.956 38.000 -0.003 0.000 1.382 415 I HN 0.491 nan 8.210 nan 0.000 0.588 416 S N 7.174 122.863 115.700 -0.018 0.000 2.430 416 S HA 0.441 4.908 4.470 -0.006 0.000 0.289 416 S C -0.266 174.322 174.600 -0.019 0.000 1.143 416 S CA -0.536 57.646 58.200 -0.029 0.000 1.067 416 S CB 0.353 63.526 63.200 -0.045 0.000 0.964 416 S HN 0.437 nan 8.310 nan 0.000 0.485 417 R N 4.071 124.560 120.500 -0.019 0.000 2.912 417 R HA 0.273 4.609 4.340 -0.006 0.000 0.278 417 R C -2.786 173.498 176.300 -0.027 0.000 1.533 417 R CA -1.210 54.880 56.100 -0.016 0.000 1.061 417 R CB 0.684 30.974 30.300 -0.018 0.000 1.313 417 R HN 0.529 nan 8.270 nan 0.000 0.443 418 P HA 0.504 nan 4.420 nan 0.000 0.279 418 P C -0.430 176.808 177.300 -0.103 0.000 1.282 418 P CA -0.614 62.469 63.100 -0.028 0.000 0.788 418 P CB 1.227 32.976 31.700 0.082 0.000 1.139 419 R N -0.919 119.467 120.500 -0.191 0.000 3.024 419 R HA 0.504 4.841 4.340 -0.006 0.000 0.224 419 R C 0.347 176.587 176.300 -0.101 0.000 1.490 419 R CA -0.504 55.435 56.100 -0.268 0.000 1.057 419 R CB 0.233 30.066 30.300 -0.779 0.000 1.723 419 R HN 0.770 nan 8.270 nan 0.000 0.520 420 Q N -0.580 119.214 119.800 -0.011 0.000 2.648 420 Q HA 0.569 4.905 4.340 -0.006 0.000 0.300 420 Q C -1.507 174.624 176.000 0.218 0.000 0.954 420 Q CA -1.013 54.856 55.803 0.111 0.000 0.757 420 Q CB 1.253 30.058 28.738 0.111 0.000 1.482 420 Q HN 0.222 nan 8.270 nan 0.000 0.437 421 L N 1.794 123.162 121.223 0.242 0.000 2.294 421 L HA 0.431 4.767 4.340 -0.006 0.000 0.283 421 L C -1.689 175.281 176.870 0.166 0.000 1.015 421 L CA -0.552 54.404 54.840 0.193 0.000 0.831 421 L CB 1.022 43.125 42.059 0.073 0.000 1.217 421 L HN 0.676 nan 8.230 nan 0.000 0.420 422 Y N 6.410 126.749 120.300 0.065 0.000 2.480 422 Y HA 0.388 4.934 4.550 -0.006 0.000 0.341 422 Y C 0.824 176.736 175.900 0.019 0.000 1.031 422 Y CA -0.346 57.780 58.100 0.043 0.000 1.295 422 Y CB 0.677 39.164 38.460 0.045 0.000 1.162 422 Y HN 0.637 nan 8.280 nan 0.000 0.523 423 I N 3.492 123.717 120.570 -0.575 0.000 3.658 423 I HA 0.577 4.744 4.170 -0.006 0.000 0.328 423 I C 0.670 176.427 176.117 -0.601 0.000 1.567 423 I CA -0.398 60.624 61.300 -0.465 0.000 1.078 423 I CB 0.038 37.904 38.000 -0.223 0.000 1.267 423 I HN 0.647 nan 8.210 nan 0.000 0.495 424 G N 1.202 109.256 108.800 -1.243 0.000 2.574 424 G HA2 0.693 4.649 3.960 -0.006 0.000 0.248 424 G HA3 0.693 4.649 3.960 -0.006 0.000 0.248 424 G C -0.082 174.646 174.900 -0.288 0.000 1.422 424 G CA -0.279 44.419 45.100 -0.669 0.000 1.051 424 G HN 0.443 nan 8.290 nan 0.000 0.560 425 A N 0.651 123.477 122.820 0.011 0.000 2.462 425 A HA 0.554 4.871 4.320 -0.006 0.000 0.243 425 A C -1.338 176.363 177.584 0.196 0.000 1.076 425 A CA -0.643 51.447 52.037 0.088 0.000 0.773 425 A CB -0.239 18.813 19.000 0.086 0.000 1.010 425 A HN 0.526 nan 8.150 nan 0.000 0.493 426 P HA 0.102 nan 4.420 nan 0.000 0.277 426 P C -0.460 176.899 177.300 0.099 0.000 1.271 426 P CA -0.621 62.559 63.100 0.134 0.000 0.795 426 P CB 0.362 32.109 31.700 0.078 0.000 1.101 427 Q N 1.256 121.098 119.800 0.070 0.000 2.315 427 Q HA -0.024 4.313 4.340 -0.006 0.000 0.289 427 Q C -0.220 175.806 176.000 0.043 0.000 1.044 427 Q CA 0.887 56.718 55.803 0.046 0.000 0.920 427 Q CB 0.279 29.034 28.738 0.028 0.000 1.214 427 Q HN 0.528 nan 8.270 nan 0.000 0.392 428 R N 1.813 122.340 120.500 0.044 0.000 2.668 428 R HA 0.478 4.814 4.340 -0.006 0.000 0.272 428 R C -1.307 175.023 176.300 0.049 0.000 1.019 428 R CA -0.955 55.168 56.100 0.039 0.000 0.894 428 R CB 0.905 31.226 30.300 0.035 0.000 1.228 428 R HN 0.320 nan 8.270 nan 0.000 0.460 429 D N 1.660 122.088 120.400 0.047 0.000 2.304 429 D HA 0.051 4.687 4.640 -0.006 0.000 0.247 429 D C -0.547 175.810 176.300 0.094 0.000 1.089 429 D CA -0.113 53.931 54.000 0.073 0.000 0.910 429 D CB 0.608 41.445 40.800 0.061 0.000 1.199 429 D HN 0.406 nan 8.370 nan 0.000 0.426 430 Y N 1.294 121.598 120.300 0.007 0.000 2.702 430 Y HA 0.127 4.673 4.550 -0.006 0.000 0.336 430 Y C -0.536 175.367 175.900 0.006 0.000 1.235 430 Y CA 0.330 58.434 58.100 0.007 0.000 1.492 430 Y CB 0.441 38.904 38.460 0.005 0.000 1.308 430 Y HN 0.028 nan 8.280 nan 0.000 0.589 431 V N 8.869 128.372 119.914 -0.685 0.000 2.448 431 V HA 0.328 4.445 4.120 -0.006 0.000 0.295 431 V C -2.139 173.503 176.094 -0.752 0.000 1.025 431 V CA -2.157 59.847 62.300 -0.492 0.000 0.859 431 V CB 1.525 33.185 31.823 -0.272 0.000 0.988 431 V HN 0.740 nan 8.190 nan 0.000 0.431 432 P HA 0.056 nan 4.420 nan 0.000 0.267 432 P C 0.808 178.022 177.300 -0.143 0.000 1.200 432 P CA -0.213 62.799 63.100 -0.145 0.000 0.772 432 P CB 0.658 32.363 31.700 0.008 0.000 0.855 433 L N 4.154 125.341 121.223 -0.061 0.000 2.051 433 L HA -0.273 4.064 4.340 -0.006 0.000 0.214 433 L C 2.027 178.874 176.870 -0.038 0.000 1.076 433 L CA 2.547 57.361 54.840 -0.043 0.000 0.758 433 L CB -1.438 40.625 42.059 0.007 0.000 0.890 433 L HN 0.447 nan 8.230 nan 0.000 0.433 434 A N -1.230 121.577 122.820 -0.022 0.000 2.125 434 A HA -0.166 4.151 4.320 -0.006 0.000 0.219 434 A C 1.989 179.557 177.584 -0.027 0.000 1.156 434 A CA 1.656 53.682 52.037 -0.017 0.000 0.671 434 A CB -0.468 18.528 19.000 -0.006 0.000 0.794 434 A HN 0.601 nan 8.150 nan 0.000 0.459 435 K N -0.633 119.741 120.400 -0.044 0.000 2.399 435 K HA 0.202 4.518 4.320 -0.006 0.000 0.204 435 K C 0.526 177.092 176.600 -0.057 0.000 1.023 435 K CA -0.245 56.015 56.287 -0.046 0.000 1.127 435 K CB 0.630 33.102 32.500 -0.048 0.000 0.856 435 K HN 0.335 nan 8.250 nan 0.000 0.514 436 R N 0.000 120.462 120.500 -0.063 0.000 2.786 436 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 436 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 436 R CB 0.000 30.256 30.300 -0.072 0.000 0.687 436 R HN 0.000 nan 8.270 nan 0.000 0.535