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 1auw_1_D DATA FIRST_RESID 17 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQGSMAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DINTANERRL KELIGDIAGK LHTGRSRNDQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYTHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSFA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTDSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGVPFRQ AHTASGKAVH LAETKGITIN KLSLEDLKSI DATA SEQUENCE SPQFSSDVSQ VFNFVNSVEQ YTALGGTAKS SVTTQIEQLR ELMKKQK 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.707 174.700 0.011 0.000 1.109 17 T CA 0.000 62.107 62.100 0.012 0.000 1.349 17 T CB 0.000 68.874 68.868 0.010 0.000 0.612 18 D N 4.047 124.453 120.400 0.011 0.000 2.458 18 D HA 0.162 4.800 4.640 -0.004 0.000 0.243 18 D C -0.882 175.424 176.300 0.011 0.000 1.146 18 D CA -1.531 52.475 54.000 0.010 0.000 0.877 18 D CB 1.294 42.099 40.800 0.009 0.000 1.176 18 D HN 0.032 nan 8.370 nan 0.000 0.461 19 P HA -0.195 nan 4.420 nan 0.000 0.216 19 P C 1.430 178.738 177.300 0.014 0.000 1.150 19 P CA 1.268 64.375 63.100 0.012 0.000 0.843 19 P CB 0.156 31.863 31.700 0.011 0.000 0.787 20 I N -1.582 118.996 120.570 0.013 0.000 2.353 20 I HA -0.150 4.018 4.170 -0.004 0.000 0.248 20 I C 2.847 178.973 176.117 0.016 0.000 1.119 20 I CA 1.004 62.312 61.300 0.014 0.000 1.417 20 I CB -0.610 37.396 38.000 0.011 0.000 1.078 20 I HN -0.155 nan 8.210 nan 0.000 0.421 21 M N 0.421 120.029 119.600 0.014 0.000 2.117 21 M HA -0.195 4.283 4.480 -0.004 0.000 0.262 21 M C 2.211 178.523 176.300 0.019 0.000 1.065 21 M CA 1.900 57.209 55.300 0.016 0.000 1.114 21 M CB -0.688 31.920 32.600 0.013 0.000 1.361 21 M HN 0.259 nan 8.290 nan 0.000 0.408 22 E N -0.231 119.980 120.200 0.018 0.000 2.058 22 E HA -0.254 4.094 4.350 -0.004 0.000 0.194 22 E C 1.962 178.576 176.600 0.023 0.000 0.997 22 E CA 1.336 57.748 56.400 0.020 0.000 0.801 22 E CB -0.142 29.568 29.700 0.018 0.000 0.746 22 E HN 0.224 nan 8.360 nan 0.000 0.450 23 K N 1.438 121.852 120.400 0.024 0.000 2.032 23 K HA -0.137 4.181 4.320 -0.004 0.000 0.209 23 K C 1.890 178.514 176.600 0.039 0.000 1.048 23 K CA 1.243 57.548 56.287 0.030 0.000 0.927 23 K CB -0.405 32.112 32.500 0.028 0.000 0.712 23 K HN 0.075 nan 8.250 nan 0.000 0.441 24 L N 0.783 122.027 121.223 0.035 0.000 2.353 24 L HA -0.114 4.224 4.340 -0.004 0.000 0.220 24 L C 1.534 178.435 176.870 0.051 0.000 1.133 24 L CA 0.806 55.670 54.840 0.042 0.000 0.798 24 L CB -0.317 41.759 42.059 0.028 0.000 0.922 24 L HN 0.301 nan 8.230 nan 0.000 0.445 25 N N -1.166 117.559 118.700 0.041 0.000 2.325 25 N HA 0.022 4.759 4.740 -0.004 0.000 0.182 25 N C 0.352 175.878 175.510 0.027 0.000 1.088 25 N CA 0.138 53.212 53.050 0.039 0.000 0.879 25 N CB 0.507 39.012 38.487 0.030 0.000 0.983 25 N HN 0.045 nan 8.380 nan 0.000 0.471 26 S N 1.126 116.839 115.700 0.022 0.000 2.503 26 S HA 0.049 4.517 4.470 -0.004 0.000 0.317 26 S C 1.328 175.878 174.600 -0.082 0.000 1.162 26 S CA -0.332 57.858 58.200 -0.016 0.000 1.124 26 S CB 0.357 63.557 63.200 0.001 0.000 1.207 26 S HN 0.306 nan 8.310 nan 0.000 0.538 27 S N 2.900 118.476 115.700 -0.207 0.000 2.524 27 S HA 0.010 4.478 4.470 -0.004 0.000 0.216 27 S C 1.632 175.789 174.600 -0.737 0.000 0.987 27 S CA -0.222 57.581 58.200 -0.661 0.000 0.909 27 S CB -0.427 62.510 63.200 -0.440 0.000 0.781 27 S HN 0.574 nan 8.310 nan 0.000 0.521 28 I N 3.301 123.679 120.570 -0.320 0.000 2.290 28 I HA -0.241 3.926 4.170 -0.004 0.000 0.253 28 I C 2.434 178.442 176.117 -0.182 0.000 1.112 28 I CA 0.916 62.101 61.300 -0.191 0.000 1.377 28 I CB -0.937 37.026 38.000 -0.061 0.000 1.060 28 I HN 0.357 nan 8.210 nan 0.000 0.428 29 A N -0.264 122.447 122.820 -0.182 0.000 1.940 29 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 29 A C 2.063 179.660 177.584 0.022 0.000 1.176 29 A CA 2.271 54.287 52.037 -0.034 0.000 0.631 29 A CB -0.990 18.054 19.000 0.073 0.000 0.814 29 A HN 0.739 nan 8.150 nan 0.000 0.446 30 Y N -1.616 118.714 120.300 0.051 0.000 2.467 30 Y HA 0.246 4.793 4.550 -0.005 0.000 0.259 30 Y C 1.083 177.027 175.900 0.074 0.000 1.084 30 Y CA -0.118 58.024 58.100 0.070 0.000 1.275 30 Y CB -0.269 38.283 38.460 0.153 0.000 1.208 30 Y HN 0.288 nan 8.280 nan 0.000 0.511 31 D N 0.767 121.092 120.400 -0.126 0.000 2.349 31 D HA -0.098 4.539 4.640 -0.004 0.000 0.224 31 D C 1.149 177.341 176.300 -0.179 0.000 1.029 31 D CA 0.284 54.287 54.000 0.006 0.000 0.879 31 D CB -0.275 40.478 40.800 -0.078 0.000 0.906 31 D HN 0.533 nan 8.370 nan 0.000 0.528 32 Q N 0.312 119.980 119.800 -0.220 0.000 2.234 32 Q HA -0.177 4.160 4.340 -0.004 0.000 0.206 32 Q C 2.061 177.770 176.000 -0.484 0.000 0.980 32 Q CA 1.451 57.051 55.803 -0.337 0.000 0.869 32 Q CB -0.256 28.375 28.738 -0.178 0.000 0.912 32 Q HN 0.546 nan 8.270 nan 0.000 0.436 33 R N -0.234 120.018 120.500 -0.413 0.000 2.285 33 R HA -0.072 4.265 4.340 -0.004 0.000 0.213 33 R C 1.060 177.144 176.300 -0.359 0.000 1.068 33 R CA 0.689 56.544 56.100 -0.408 0.000 1.004 33 R CB -0.050 29.953 30.300 -0.496 0.000 0.873 33 R HN 0.086 nan 8.270 nan 0.000 0.467 34 L N 2.112 123.125 121.223 -0.351 0.000 2.612 34 L HA 0.091 4.429 4.340 -0.004 0.000 0.230 34 L C 1.998 178.695 176.870 -0.288 0.000 1.140 34 L CA 0.818 55.525 54.840 -0.222 0.000 0.896 34 L CB -0.003 41.981 42.059 -0.124 0.000 1.065 34 L HN 0.362 nan 8.230 nan 0.000 0.447 35 S N -0.940 114.441 115.700 -0.532 0.000 2.359 35 S HA -0.246 4.221 4.470 -0.004 0.000 0.222 35 S C 1.862 176.196 174.600 -0.443 0.000 1.038 35 S CA 1.291 59.035 58.200 -0.760 0.000 1.051 35 S CB -0.319 61.822 63.200 -1.765 0.000 0.944 35 S HN 0.392 nan 8.310 nan 0.000 0.433 36 E N 1.183 121.179 120.200 -0.340 0.000 2.077 36 E HA -0.097 4.251 4.350 -0.004 0.000 0.193 36 E C 2.444 178.998 176.600 -0.078 0.000 0.989 36 E CA 1.565 57.874 56.400 -0.152 0.000 0.800 36 E CB -0.712 28.929 29.700 -0.098 0.000 0.746 36 E HN 0.675 nan 8.360 nan 0.000 0.452 37 V N -0.502 119.376 119.914 -0.061 0.000 2.594 37 V HA -0.203 3.915 4.120 -0.004 0.000 0.253 37 V C 2.055 178.141 176.094 -0.014 0.000 1.069 37 V CA 2.235 64.530 62.300 -0.009 0.000 1.082 37 V CB -0.622 31.226 31.823 0.043 0.000 0.680 37 V HN 0.033 nan 8.190 nan 0.000 0.469 38 D N 0.948 121.314 120.400 -0.056 0.000 2.084 38 D HA -0.144 4.493 4.640 -0.004 0.000 0.196 38 D C 1.891 178.182 176.300 -0.015 0.000 0.985 38 D CA 2.155 56.126 54.000 -0.049 0.000 0.826 38 D CB -0.301 40.446 40.800 -0.089 0.000 0.978 38 D HN 0.496 nan 8.370 nan 0.000 0.456 39 I N 0.240 120.803 120.570 -0.011 0.000 2.179 39 I HA -0.259 3.908 4.170 -0.004 0.000 0.242 39 I C 2.678 178.819 176.117 0.040 0.000 1.088 39 I CA 1.207 62.529 61.300 0.036 0.000 1.357 39 I CB -0.484 37.550 38.000 0.057 0.000 1.051 39 I HN 0.194 nan 8.210 nan 0.000 0.409 40 Q N 0.881 120.697 119.800 0.026 0.000 2.152 40 Q HA -0.203 4.134 4.340 -0.004 0.000 0.206 40 Q C 2.184 178.217 176.000 0.054 0.000 0.985 40 Q CA 1.963 57.787 55.803 0.035 0.000 0.863 40 Q CB -0.262 28.489 28.738 0.021 0.000 0.904 40 Q HN 0.600 nan 8.270 nan 0.000 0.422 41 G N -0.893 107.937 108.800 0.050 0.000 2.430 41 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.216 41 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.216 41 G C 1.415 176.362 174.900 0.080 0.000 1.146 41 G CA 0.649 45.786 45.100 0.062 0.000 0.793 41 G HN 0.311 nan 8.290 nan 0.000 0.537 42 S N 0.591 116.331 115.700 0.067 0.000 2.368 42 S HA -0.055 4.413 4.470 -0.004 0.000 0.224 42 S C 2.420 177.101 174.600 0.135 0.000 1.029 42 S CA 1.229 59.490 58.200 0.101 0.000 0.988 42 S CB -0.246 62.998 63.200 0.073 0.000 0.838 42 S HN 0.344 nan 8.310 nan 0.000 0.462 43 M N 1.355 121.013 119.600 0.098 0.000 2.080 43 M HA -0.123 4.354 4.480 -0.004 0.000 0.260 43 M C 2.557 178.907 176.300 0.084 0.000 1.068 43 M CA 1.619 56.969 55.300 0.082 0.000 1.109 43 M CB -0.672 31.966 32.600 0.064 0.000 1.342 43 M HN 0.387 nan 8.290 nan 0.000 0.405 44 A N -0.530 122.347 122.820 0.094 0.000 1.908 44 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 44 A C 2.039 179.689 177.584 0.109 0.000 1.181 44 A CA 1.591 53.683 52.037 0.091 0.000 0.627 44 A CB -1.111 17.951 19.000 0.103 0.000 0.818 44 A HN 0.557 nan 8.150 nan 0.000 0.445 45 Y N 0.435 120.745 120.300 0.017 0.000 2.200 45 Y HA -0.059 4.489 4.550 -0.005 0.000 0.290 45 Y C 2.720 178.630 175.900 0.018 0.000 1.137 45 Y CA 0.902 59.009 58.100 0.012 0.000 1.163 45 Y CB -0.568 37.896 38.460 0.007 0.000 0.988 45 Y HN 0.319 nan 8.280 nan 0.000 0.518 46 A N 0.143 123.002 122.820 0.064 0.000 1.902 46 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 46 A C 2.250 179.802 177.584 -0.053 0.000 1.181 46 A CA 1.938 53.975 52.037 0.001 0.000 0.623 46 A CB -0.516 18.517 19.000 0.056 0.000 0.818 46 A HN 0.480 nan 8.150 nan 0.000 0.443 47 K N -0.418 119.964 120.400 -0.029 0.000 2.057 47 K HA -0.051 4.266 4.320 -0.004 0.000 0.207 47 K C 2.287 178.842 176.600 -0.075 0.000 1.049 47 K CA 1.106 57.372 56.287 -0.035 0.000 0.931 47 K CB -0.303 32.192 32.500 -0.008 0.000 0.714 47 K HN 0.445 nan 8.250 nan 0.000 0.440 48 A N 1.377 124.124 122.820 -0.121 0.000 1.930 48 A HA -0.085 4.233 4.320 -0.004 0.000 0.217 48 A C 2.080 179.537 177.584 -0.211 0.000 1.175 48 A CA 1.038 52.979 52.037 -0.159 0.000 0.627 48 A CB -0.515 18.375 19.000 -0.183 0.000 0.815 48 A HN 0.149 nan 8.150 nan 0.000 0.443 49 L N -0.588 120.459 121.223 -0.295 0.000 2.131 49 L HA -0.159 4.178 4.340 -0.004 0.000 0.210 49 L C 2.696 179.492 176.870 -0.123 0.000 1.092 49 L CA 1.391 56.085 54.840 -0.243 0.000 0.759 49 L CB -0.350 41.559 42.059 -0.249 0.000 0.903 49 L HN 0.488 nan 8.230 nan 0.000 0.435 50 E N 0.921 121.064 120.200 -0.094 0.000 2.072 50 E HA -0.215 4.133 4.350 -0.004 0.000 0.191 50 E C 2.026 178.595 176.600 -0.052 0.000 0.985 50 E CA 1.204 57.571 56.400 -0.055 0.000 0.801 50 E CB 0.138 29.814 29.700 -0.039 0.000 0.750 50 E HN 0.401 nan 8.360 nan 0.000 0.452 51 K N -0.092 120.272 120.400 -0.060 0.000 2.147 51 K HA -0.068 4.249 4.320 -0.004 0.000 0.205 51 K C 1.873 178.445 176.600 -0.048 0.000 1.049 51 K CA 0.985 57.243 56.287 -0.048 0.000 0.936 51 K CB -0.055 32.417 32.500 -0.048 0.000 0.722 51 K HN 0.063 nan 8.250 nan 0.000 0.446 52 A N 0.062 122.844 122.820 -0.064 0.000 2.238 52 A HA 0.148 4.465 4.320 -0.004 0.000 0.208 52 A C 1.450 179.010 177.584 -0.041 0.000 1.177 52 A CA 0.975 52.979 52.037 -0.055 0.000 0.804 52 A CB -0.280 18.676 19.000 -0.073 0.000 0.823 52 A HN 0.431 nan 8.150 nan 0.000 0.482 53 G N -0.448 108.328 108.800 -0.039 0.000 2.179 53 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.260 53 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.260 53 G C 0.892 175.775 174.900 -0.027 0.000 0.977 53 G CA 0.479 45.562 45.100 -0.028 0.000 0.641 53 G HN 0.341 nan 8.290 nan 0.000 0.533 54 I N 0.201 120.749 120.570 -0.035 0.000 2.226 54 I HA 0.062 4.229 4.170 -0.004 0.000 0.245 54 I C 1.659 177.763 176.117 -0.022 0.000 1.100 54 I CA 1.303 62.586 61.300 -0.028 0.000 1.374 54 I CB -0.840 37.138 38.000 -0.037 0.000 1.057 54 I HN 0.239 nan 8.210 nan 0.000 0.413 55 L N 0.592 121.797 121.223 -0.029 0.000 2.334 55 L HA 0.283 4.621 4.340 -0.004 0.000 0.276 55 L C 0.464 177.324 176.870 -0.016 0.000 1.014 55 L CA -0.582 54.246 54.840 -0.018 0.000 0.815 55 L CB 1.837 43.885 42.059 -0.019 0.000 1.268 55 L HN 0.108 nan 8.230 nan 0.000 0.428 56 T N -2.241 112.307 114.554 -0.010 0.000 2.904 56 T HA 0.135 4.482 4.350 -0.004 0.000 0.290 56 T C 0.985 175.681 174.700 -0.007 0.000 1.018 56 T CA -0.757 61.338 62.100 -0.008 0.000 1.075 56 T CB 1.591 70.455 68.868 -0.006 0.000 0.986 56 T HN 0.559 nan 8.240 nan 0.000 0.523 57 K N 0.988 121.384 120.400 -0.007 0.000 2.127 57 K HA -0.197 4.121 4.320 -0.004 0.000 0.208 57 K C 2.082 178.682 176.600 -0.001 0.000 1.047 57 K CA 2.443 58.727 56.287 -0.004 0.000 0.927 57 K CB -1.166 31.332 32.500 -0.004 0.000 0.716 57 K HN 0.917 nan 8.250 nan 0.000 0.450 58 T N -1.402 113.152 114.554 0.000 0.000 2.857 58 T HA -0.054 4.293 4.350 -0.004 0.000 0.266 58 T C 1.752 176.455 174.700 0.005 0.000 1.048 58 T CA 1.039 63.140 62.100 0.003 0.000 1.139 58 T CB -0.142 68.727 68.868 0.002 0.000 0.874 58 T HN 0.361 nan 8.240 nan 0.000 0.455 59 E N 0.821 121.024 120.200 0.004 0.000 2.072 59 E HA -0.029 4.318 4.350 -0.004 0.000 0.191 59 E C 2.097 178.705 176.600 0.013 0.000 0.985 59 E CA 0.847 57.252 56.400 0.008 0.000 0.801 59 E CB -0.281 29.423 29.700 0.006 0.000 0.750 59 E HN 0.266 nan 8.360 nan 0.000 0.452 60 L N 1.890 123.118 121.223 0.009 0.000 2.012 60 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 60 L C 1.873 178.753 176.870 0.017 0.000 1.073 60 L CA 1.893 56.740 54.840 0.012 0.000 0.748 60 L CB -0.384 41.676 42.059 0.002 0.000 0.891 60 L HN 0.056 nan 8.230 nan 0.000 0.431 61 E N -0.529 119.679 120.200 0.013 0.000 2.097 61 E HA -0.305 4.043 4.350 -0.004 0.000 0.196 61 E C 2.205 178.816 176.600 0.019 0.000 1.000 61 E CA 1.626 58.035 56.400 0.014 0.000 0.804 61 E CB -0.186 29.520 29.700 0.010 0.000 0.740 61 E HN 0.483 nan 8.360 nan 0.000 0.454 62 K N 0.634 121.045 120.400 0.018 0.000 2.103 62 K HA -0.096 4.221 4.320 -0.004 0.000 0.204 62 K C 2.089 178.708 176.600 0.030 0.000 1.052 62 K CA 0.738 57.037 56.287 0.021 0.000 0.945 62 K CB 0.053 32.563 32.500 0.017 0.000 0.722 62 K HN 0.065 nan 8.250 nan 0.000 0.443 63 I N 1.068 121.659 120.570 0.035 0.000 2.163 63 I HA -0.298 3.869 4.170 -0.004 0.000 0.240 63 I C 2.099 178.248 176.117 0.053 0.000 1.081 63 I CA 1.112 62.441 61.300 0.049 0.000 1.353 63 I CB -0.226 37.807 38.000 0.055 0.000 1.054 63 I HN 0.160 nan 8.210 nan 0.000 0.407 64 L N 0.026 121.276 121.223 0.045 0.000 2.127 64 L HA -0.222 4.116 4.340 -0.004 0.000 0.211 64 L C 2.611 179.508 176.870 0.046 0.000 1.089 64 L CA 1.127 55.994 54.840 0.046 0.000 0.757 64 L CB -0.587 41.494 42.059 0.036 0.000 0.899 64 L HN 0.223 nan 8.230 nan 0.000 0.434 65 S N -0.096 115.628 115.700 0.040 0.000 2.371 65 S HA -0.069 4.399 4.470 -0.004 0.000 0.224 65 S C 2.069 176.696 174.600 0.045 0.000 1.029 65 S CA 1.052 59.274 58.200 0.037 0.000 0.978 65 S CB -0.480 62.737 63.200 0.028 0.000 0.833 65 S HN 0.587 nan 8.310 nan 0.000 0.466 66 G N 2.118 110.947 108.800 0.048 0.000 2.459 66 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.217 66 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.217 66 G C 1.353 176.299 174.900 0.077 0.000 1.183 66 G CA 0.720 45.853 45.100 0.056 0.000 0.776 66 G HN 0.407 nan 8.290 nan 0.000 0.552 67 L N 0.106 121.380 121.223 0.085 0.000 2.013 67 L HA -0.143 4.194 4.340 -0.004 0.000 0.212 67 L C 2.795 179.730 176.870 0.108 0.000 1.073 67 L CA 1.800 56.703 54.840 0.105 0.000 0.753 67 L CB -0.430 41.684 42.059 0.092 0.000 0.890 67 L HN 0.341 nan 8.230 nan 0.000 0.432 68 E N -0.060 120.190 120.200 0.083 0.000 2.204 68 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 68 E C 1.989 178.639 176.600 0.085 0.000 0.990 68 E CA 0.999 57.446 56.400 0.078 0.000 0.821 68 E CB 0.246 29.980 29.700 0.056 0.000 0.750 68 E HN 0.198 nan 8.360 nan 0.000 0.477 69 K N 0.161 120.608 120.400 0.079 0.000 2.116 69 K HA 0.017 4.334 4.320 -0.004 0.000 0.203 69 K C 1.795 178.455 176.600 0.099 0.000 1.052 69 K CA 0.700 57.028 56.287 0.069 0.000 0.952 69 K CB -0.079 32.448 32.500 0.044 0.000 0.729 69 K HN 0.186 nan 8.250 nan 0.000 0.446 70 I N 0.356 121.012 120.570 0.144 0.000 2.208 70 I HA -0.316 3.851 4.170 -0.004 0.000 0.245 70 I C 1.799 178.105 176.117 0.315 0.000 1.097 70 I CA 1.208 62.646 61.300 0.230 0.000 1.363 70 I CB -0.375 37.810 38.000 0.308 0.000 1.051 70 I HN 0.037 nan 8.210 nan 0.000 0.413 71 S N 0.221 116.090 115.700 0.282 0.000 2.370 71 S HA -0.269 4.199 4.470 -0.004 0.000 0.226 71 S C 1.941 176.682 174.600 0.236 0.000 1.033 71 S CA 1.713 60.082 58.200 0.281 0.000 1.011 71 S CB -0.372 62.924 63.200 0.160 0.000 0.852 71 S HN 0.511 nan 8.310 nan 0.000 0.457 72 E N 1.126 121.419 120.200 0.156 0.000 2.077 72 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 72 E C 1.881 178.548 176.600 0.111 0.000 0.989 72 E CA 1.084 57.551 56.400 0.112 0.000 0.800 72 E CB -0.070 29.673 29.700 0.072 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.452 73 E N -0.542 119.716 120.200 0.096 0.000 2.153 73 E HA -0.186 4.161 4.350 -0.004 0.000 0.194 73 E C 1.699 178.338 176.600 0.065 0.000 0.988 73 E CA 1.079 57.501 56.400 0.036 0.000 0.811 73 E CB -0.136 29.549 29.700 -0.024 0.000 0.746 73 E HN 0.471 nan 8.360 nan 0.000 0.466 74 W N 0.763 122.147 121.300 0.140 0.000 2.407 74 W HA -0.106 4.552 4.660 -0.003 0.000 0.305 74 W C 2.776 179.316 176.519 0.035 0.000 1.196 74 W CA 0.742 58.118 57.345 0.052 0.000 1.311 74 W CB -0.122 29.313 29.460 -0.042 0.000 1.135 74 W HN -0.056 nan 8.180 nan 0.000 0.514 75 S N 0.551 116.415 115.700 0.272 0.000 2.353 75 S HA -0.215 4.253 4.470 -0.004 0.000 0.222 75 S C 1.565 176.238 174.600 0.121 0.000 1.035 75 S CA 1.557 59.853 58.200 0.160 0.000 1.025 75 S CB -0.511 62.760 63.200 0.118 0.000 0.902 75 S HN 0.245 nan 8.310 nan 0.000 0.440 76 K N 0.329 120.790 120.400 0.101 0.000 2.209 76 K HA 0.015 4.332 4.320 -0.004 0.000 0.204 76 K C 1.277 177.919 176.600 0.071 0.000 1.048 76 K CA 0.692 57.020 56.287 0.068 0.000 0.940 76 K CB -0.300 32.227 32.500 0.046 0.000 0.729 76 K HN 0.514 nan 8.250 nan 0.000 0.451 77 G N 1.001 109.860 108.800 0.098 0.000 2.142 77 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.225 77 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.225 77 G C 0.427 175.358 174.900 0.052 0.000 1.015 77 G CA 0.254 45.413 45.100 0.098 0.000 0.716 77 G HN 0.254 nan 8.290 nan 0.000 0.508 78 V N -3.016 116.911 119.914 0.022 0.000 3.376 78 V HA 0.651 4.768 4.120 -0.004 0.000 0.313 78 V C 0.862 176.903 176.094 -0.089 0.000 1.393 78 V CA -0.448 61.836 62.300 -0.027 0.000 1.125 78 V CB -0.378 31.423 31.823 -0.037 0.000 1.037 78 V HN 0.543 nan 8.190 nan 0.000 0.440 79 F N 1.775 121.546 119.950 -0.298 0.000 2.467 79 F HA 0.586 5.111 4.527 -0.004 0.000 0.362 79 F C 0.105 175.695 175.800 -0.350 0.000 1.090 79 F CA -0.369 57.331 58.000 -0.500 0.000 1.202 79 F CB 1.239 39.544 39.000 -1.158 0.000 1.113 79 F HN -0.071 nan 8.300 nan 0.000 0.541 80 V N 7.533 127.187 119.914 -0.433 0.000 2.347 80 V HA 0.248 4.365 4.120 -0.004 0.000 0.280 80 V C -0.535 175.499 176.094 -0.100 0.000 1.021 80 V CA -0.901 61.286 62.300 -0.187 0.000 0.847 80 V CB 1.212 32.911 31.823 -0.206 0.000 0.990 80 V HN 0.650 nan 8.190 nan 0.000 0.444 81 V N 2.861 122.845 119.914 0.117 0.000 2.427 81 V HA 0.471 4.588 4.120 -0.004 0.000 0.268 81 V C 0.146 176.285 176.094 0.074 0.000 1.046 81 V CA -0.670 61.740 62.300 0.184 0.000 0.970 81 V CB 0.589 32.537 31.823 0.208 0.000 1.001 81 V HN 0.858 nan 8.190 nan 0.000 0.476 82 K N 3.177 123.611 120.400 0.056 0.000 2.202 82 K HA 0.190 4.508 4.320 -0.004 0.000 0.264 82 K C 1.200 177.822 176.600 0.037 0.000 1.010 82 K CA -0.384 55.917 56.287 0.023 0.000 0.940 82 K CB 1.229 33.733 32.500 0.006 0.000 0.983 82 K HN 0.816 nan 8.250 nan 0.000 0.475 83 Q N 1.372 121.186 119.800 0.023 0.000 2.217 83 Q HA -0.184 4.154 4.340 -0.004 0.000 0.209 83 Q C 1.253 177.269 176.000 0.027 0.000 0.988 83 Q CA 2.508 58.326 55.803 0.024 0.000 0.878 83 Q CB -0.213 28.535 28.738 0.016 0.000 0.909 83 Q HN 0.691 nan 8.270 nan 0.000 0.424 84 S N -0.815 114.902 115.700 0.028 0.000 2.607 84 S HA 0.002 4.469 4.470 -0.004 0.000 0.224 84 S C -0.174 174.449 174.600 0.039 0.000 0.969 84 S CA 0.236 58.453 58.200 0.030 0.000 0.927 84 S CB -0.042 63.174 63.200 0.027 0.000 0.772 84 S HN 0.235 nan 8.310 nan 0.000 0.533 85 D N 3.029 123.460 120.400 0.052 0.000 2.374 85 D HA 0.128 4.766 4.640 -0.004 0.000 0.240 85 D C 1.201 177.522 176.300 0.036 0.000 1.229 85 D CA -0.043 53.995 54.000 0.063 0.000 0.895 85 D CB 0.937 41.802 40.800 0.108 0.000 1.046 85 D HN 0.701 nan 8.370 nan 0.000 0.498 86 E N 1.632 121.844 120.200 0.021 0.000 2.170 86 E HA -0.066 4.282 4.350 -0.004 0.000 0.191 86 E C -0.197 176.383 176.600 -0.032 0.000 0.981 86 E CA 0.350 56.749 56.400 -0.001 0.000 0.830 86 E CB 0.088 29.790 29.700 0.003 0.000 0.775 86 E HN 0.481 nan 8.360 nan 0.000 0.470 87 D N -1.192 119.193 120.400 -0.025 0.000 2.626 87 D HA 0.142 4.780 4.640 -0.004 0.000 0.278 87 D C 0.445 176.725 176.300 -0.034 0.000 1.211 87 D CA -0.809 53.154 54.000 -0.061 0.000 0.903 87 D CB 0.569 41.330 40.800 -0.064 0.000 1.408 87 D HN -0.094 nan 8.370 nan 0.000 0.454 88 I N 0.798 121.324 120.570 -0.073 0.000 2.127 88 I HA -0.190 3.977 4.170 -0.004 0.000 0.241 88 I C 1.267 177.368 176.117 -0.027 0.000 1.075 88 I CA 1.721 62.977 61.300 -0.073 0.000 1.334 88 I CB -0.879 37.014 38.000 -0.177 0.000 1.040 88 I HN 0.520 nan 8.210 nan 0.000 0.405 89 N N -0.522 118.150 118.700 -0.046 0.000 2.094 89 N HA -0.204 4.534 4.740 -0.004 0.000 0.191 89 N C 1.682 177.190 175.510 -0.002 0.000 1.023 89 N CA 2.269 55.296 53.050 -0.038 0.000 0.857 89 N CB -0.594 37.852 38.487 -0.069 0.000 1.013 89 N HN 0.404 nan 8.380 nan 0.000 0.426 90 T N 0.251 114.813 114.554 0.012 0.000 2.701 90 T HA -0.063 4.285 4.350 -0.004 0.000 0.263 90 T C 2.086 176.852 174.700 0.110 0.000 1.040 90 T CA 1.219 63.345 62.100 0.044 0.000 1.147 90 T CB -0.615 68.275 68.868 0.036 0.000 0.865 90 T HN 0.359 nan 8.240 nan 0.000 0.426 91 A N 2.686 125.595 122.820 0.149 0.000 1.884 91 A HA -0.255 4.062 4.320 -0.004 0.000 0.219 91 A C 2.200 180.026 177.584 0.403 0.000 1.197 91 A CA 2.109 54.319 52.037 0.287 0.000 0.637 91 A CB -0.866 18.322 19.000 0.313 0.000 0.827 91 A HN 0.423 nan 8.150 nan 0.000 0.450 92 N N -0.730 118.159 118.700 0.315 0.000 2.331 92 N HA -0.090 4.648 4.740 -0.004 0.000 0.180 92 N C 1.648 177.294 175.510 0.227 0.000 1.019 92 N CA 1.320 54.572 53.050 0.336 0.000 0.881 92 N CB -0.330 38.304 38.487 0.246 0.000 0.972 92 N HN 0.776 nan 8.380 nan 0.000 0.435 93 E N 0.771 121.061 120.200 0.151 0.000 2.072 93 E HA -0.109 4.239 4.350 -0.004 0.000 0.190 93 E C 2.056 178.743 176.600 0.145 0.000 0.982 93 E CA 0.532 57.003 56.400 0.117 0.000 0.803 93 E CB 0.196 29.923 29.700 0.045 0.000 0.755 93 E HN 0.225 nan 8.360 nan 0.000 0.453 94 R N 0.379 120.963 120.500 0.140 0.000 2.062 94 R HA -0.165 4.172 4.340 -0.004 0.000 0.231 94 R C 2.388 178.737 176.300 0.082 0.000 1.136 94 R CA 1.564 57.727 56.100 0.106 0.000 0.948 94 R CB -0.159 30.199 30.300 0.097 0.000 0.845 94 R HN -0.055 nan 8.270 nan 0.000 0.430 95 R N 0.849 121.415 120.500 0.111 0.000 2.105 95 R HA -0.135 4.203 4.340 -0.004 0.000 0.239 95 R C 2.218 178.553 176.300 0.059 0.000 1.135 95 R CA 1.443 57.567 56.100 0.041 0.000 0.967 95 R CB -0.900 29.457 30.300 0.095 0.000 0.861 95 R HN 0.345 nan 8.270 nan 0.000 0.442 96 L N 0.829 122.118 121.223 0.110 0.000 1.989 96 L HA -0.169 4.168 4.340 -0.004 0.000 0.211 96 L C 1.828 178.739 176.870 0.069 0.000 1.071 96 L CA 1.978 56.877 54.840 0.098 0.000 0.749 96 L CB -0.411 41.723 42.059 0.125 0.000 0.890 96 L HN 0.114 nan 8.230 nan 0.000 0.431 97 K N -0.519 119.925 120.400 0.073 0.000 2.057 97 K HA -0.193 4.125 4.320 -0.004 0.000 0.207 97 K C 1.970 178.582 176.600 0.021 0.000 1.049 97 K CA 1.838 58.153 56.287 0.047 0.000 0.931 97 K CB -0.232 32.298 32.500 0.051 0.000 0.714 97 K HN 0.483 nan 8.250 nan 0.000 0.440 98 E N 0.624 120.830 120.200 0.010 0.000 2.209 98 E HA -0.184 4.164 4.350 -0.004 0.000 0.196 98 E C 1.958 178.547 176.600 -0.018 0.000 0.993 98 E CA 0.902 57.292 56.400 -0.016 0.000 0.819 98 E CB -0.001 29.671 29.700 -0.046 0.000 0.745 98 E HN 0.284 nan 8.360 nan 0.000 0.477 99 L N 0.020 121.240 121.223 -0.006 0.000 2.116 99 L HA 0.038 4.376 4.340 -0.004 0.000 0.200 99 L C 2.402 179.275 176.870 0.005 0.000 1.084 99 L CA 0.531 55.368 54.840 -0.004 0.000 0.766 99 L CB -0.300 41.761 42.059 0.004 0.000 0.930 99 L HN 0.142 nan 8.230 nan 0.000 0.453 100 I N -1.867 118.713 120.570 0.017 0.000 3.810 100 I HA 0.414 4.581 4.170 -0.004 0.000 0.322 100 I C 1.002 177.127 176.117 0.012 0.000 1.288 100 I CA 0.174 61.484 61.300 0.017 0.000 1.143 100 I CB -0.629 37.387 38.000 0.027 0.000 1.012 100 I HN 0.292 nan 8.210 nan 0.000 0.423 101 G N 2.126 110.931 108.800 0.008 0.000 2.525 101 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.248 101 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.248 101 G C 0.033 174.934 174.900 0.003 0.000 1.238 101 G CA 0.497 45.599 45.100 0.003 0.000 0.926 101 G HN 0.371 nan 8.290 nan 0.000 0.574 102 D N 0.284 120.681 120.400 -0.006 0.000 2.348 102 D HA 0.121 4.758 4.640 -0.004 0.000 0.216 102 D C 2.471 178.759 176.300 -0.020 0.000 0.970 102 D CA 0.726 54.717 54.000 -0.016 0.000 0.889 102 D CB -0.080 40.708 40.800 -0.020 0.000 0.912 102 D HN 0.465 nan 8.370 nan 0.000 0.524 103 I N 0.509 121.075 120.570 -0.006 0.000 2.454 103 I HA -0.243 3.924 4.170 -0.004 0.000 0.254 103 I C 2.285 178.407 176.117 0.007 0.000 1.156 103 I CA 0.652 61.951 61.300 -0.001 0.000 1.433 103 I CB -0.257 37.748 38.000 0.009 0.000 1.082 103 I HN -0.030 nan 8.210 nan 0.000 0.432 104 A N 1.188 124.020 122.820 0.020 0.000 2.076 104 A HA -0.139 4.178 4.320 -0.004 0.000 0.220 104 A C 2.415 180.013 177.584 0.024 0.000 1.160 104 A CA 1.776 53.850 52.037 0.061 0.000 0.653 104 A CB -1.224 17.826 19.000 0.084 0.000 0.801 104 A HN 0.483 nan 8.150 nan 0.000 0.455 105 G N -0.484 108.244 108.800 -0.120 0.000 2.443 105 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.219 105 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.219 105 G C 1.599 176.320 174.900 -0.299 0.000 1.131 105 G CA 0.892 45.749 45.100 -0.406 0.000 0.775 105 G HN 0.577 nan 8.290 nan 0.000 0.547 106 K N -0.440 119.916 120.400 -0.074 0.000 2.147 106 K HA -0.002 4.315 4.320 -0.004 0.000 0.205 106 K C 2.278 178.948 176.600 0.115 0.000 1.049 106 K CA 0.644 56.935 56.287 0.007 0.000 0.936 106 K CB -0.262 32.246 32.500 0.014 0.000 0.722 106 K HN 0.277 nan 8.250 nan 0.000 0.446 107 L N 1.309 122.652 121.223 0.199 0.000 2.189 107 L HA -0.203 4.134 4.340 -0.004 0.000 0.214 107 L C 1.634 178.761 176.870 0.427 0.000 1.097 107 L CA 1.914 56.940 54.840 0.310 0.000 0.764 107 L CB -0.518 41.716 42.059 0.293 0.000 0.900 107 L HN 0.220 nan 8.230 nan 0.000 0.436 108 H N -1.445 117.693 119.070 0.113 0.000 2.495 108 H HA 0.111 4.665 4.556 -0.004 0.000 0.287 108 H C 0.569 175.964 175.328 0.113 0.000 1.033 108 H CA 0.369 56.466 56.048 0.081 0.000 1.307 108 H CB -1.377 28.408 29.762 0.039 0.000 1.401 108 H HN 0.234 nan 8.280 nan 0.000 0.555 109 T N 0.884 115.594 114.554 0.260 0.000 2.800 109 T HA 0.203 4.551 4.350 -0.004 0.000 0.283 109 T C 1.591 176.436 174.700 0.241 0.000 0.999 109 T CA 1.078 63.290 62.100 0.186 0.000 1.176 109 T CB 0.038 68.975 68.868 0.116 0.000 0.973 109 T HN 0.720 nan 8.240 nan 0.000 0.519 110 G N 3.737 112.632 108.800 0.158 0.000 2.458 110 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.237 110 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.237 110 G C 0.405 175.368 174.900 0.105 0.000 1.113 110 G CA 0.384 45.576 45.100 0.153 0.000 0.655 110 G HN 1.009 nan 8.290 nan 0.000 0.513 111 R N 0.316 120.840 120.500 0.041 0.000 2.574 111 R HA 0.784 5.122 4.340 -0.004 0.000 0.266 111 R C 0.076 176.291 176.300 -0.142 0.000 1.157 111 R CA 0.298 56.283 56.100 -0.191 0.000 1.187 111 R CB 1.043 30.948 30.300 -0.658 0.000 1.179 111 R HN 0.566 nan 8.270 nan 0.000 0.600 112 S N -1.893 113.697 115.700 -0.184 0.000 2.618 112 S HA 0.299 4.766 4.470 -0.004 0.000 0.277 112 S C 0.185 174.669 174.600 -0.193 0.000 1.138 112 S CA -0.909 57.197 58.200 -0.158 0.000 0.844 112 S CB 2.000 65.116 63.200 -0.140 0.000 1.127 112 S HN 0.710 nan 8.310 nan 0.000 0.474 113 R N 1.660 122.048 120.500 -0.187 0.000 2.115 113 R HA 0.125 4.462 4.340 -0.004 0.000 0.230 113 R C 1.446 177.607 176.300 -0.232 0.000 1.111 113 R CA 1.909 57.895 56.100 -0.189 0.000 0.976 113 R CB -0.688 29.515 30.300 -0.160 0.000 0.870 113 R HN 0.638 nan 8.270 nan 0.000 0.445 114 N N 0.594 119.100 118.700 -0.323 0.000 2.205 114 N HA -0.169 4.568 4.740 -0.004 0.000 0.186 114 N C 1.107 176.493 175.510 -0.207 0.000 1.015 114 N CA 1.577 54.388 53.050 -0.400 0.000 0.862 114 N CB -0.359 37.858 38.487 -0.450 0.000 0.986 114 N HN 0.290 nan 8.380 nan 0.000 0.429 115 D N 0.468 120.758 120.400 -0.182 0.000 2.162 115 D HA -0.018 4.619 4.640 -0.004 0.000 0.205 115 D C 1.730 177.943 176.300 -0.146 0.000 0.964 115 D CA 0.859 54.767 54.000 -0.152 0.000 0.847 115 D CB 0.110 40.806 40.800 -0.173 0.000 0.988 115 D HN 0.252 nan 8.370 nan 0.000 0.480 116 Q N -0.170 119.533 119.800 -0.161 0.000 2.046 116 Q HA -0.076 4.261 4.340 -0.004 0.000 0.200 116 Q C 2.402 178.356 176.000 -0.078 0.000 0.975 116 Q CA 0.994 56.717 55.803 -0.133 0.000 0.836 116 Q CB 0.016 28.665 28.738 -0.149 0.000 0.896 116 Q HN 0.145 nan 8.270 nan 0.000 0.428 117 V N 1.137 121.008 119.914 -0.070 0.000 2.231 117 V HA -0.305 3.812 4.120 -0.004 0.000 0.250 117 V C 2.437 178.552 176.094 0.035 0.000 1.058 117 V CA 2.227 64.517 62.300 -0.016 0.000 1.022 117 V CB -0.891 30.928 31.823 -0.007 0.000 0.640 117 V HN 0.400 nan 8.190 nan 0.000 0.445 118 V N -2.319 117.620 119.914 0.042 0.000 2.427 118 V HA -0.205 3.912 4.120 -0.004 0.000 0.248 118 V C 2.221 178.310 176.094 -0.008 0.000 1.051 118 V CA 2.392 64.743 62.300 0.085 0.000 1.048 118 V CB -1.634 30.243 31.823 0.089 0.000 0.666 118 V HN 0.563 nan 8.190 nan 0.000 0.456 119 T N 0.417 114.945 114.554 -0.044 0.000 2.788 119 T HA -0.144 4.203 4.350 -0.004 0.000 0.268 119 T C 1.584 176.322 174.700 0.062 0.000 1.044 119 T CA 1.862 63.941 62.100 -0.034 0.000 1.139 119 T CB -0.462 68.367 68.868 -0.065 0.000 0.867 119 T HN 0.549 nan 8.240 nan 0.000 0.454 120 D N 0.907 121.334 120.400 0.046 0.000 2.084 120 D HA -0.024 4.613 4.640 -0.004 0.000 0.194 120 D C 2.003 178.386 176.300 0.139 0.000 0.990 120 D CA 0.559 54.601 54.000 0.071 0.000 0.826 120 D CB -0.533 40.285 40.800 0.030 0.000 0.971 120 D HN 0.109 nan 8.370 nan 0.000 0.453 121 L N 1.193 122.504 121.223 0.145 0.000 2.017 121 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 121 L C 1.989 178.999 176.870 0.233 0.000 1.073 121 L CA 1.772 56.750 54.840 0.229 0.000 0.745 121 L CB -0.429 41.788 42.059 0.264 0.000 0.894 121 L HN -0.069 nan 8.230 nan 0.000 0.432 122 K N -1.242 119.208 120.400 0.083 0.000 2.032 122 K HA -0.218 4.099 4.320 -0.004 0.000 0.209 122 K C 2.012 178.654 176.600 0.070 0.000 1.048 122 K CA 1.396 57.674 56.287 -0.015 0.000 0.927 122 K CB -0.441 32.002 32.500 -0.094 0.000 0.712 122 K HN 0.145 nan 8.250 nan 0.000 0.441 123 L N 0.436 121.743 121.223 0.139 0.000 2.012 123 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 123 L C 2.136 179.028 176.870 0.036 0.000 1.073 123 L CA 1.520 56.387 54.840 0.044 0.000 0.748 123 L CB -0.698 41.419 42.059 0.097 0.000 0.891 123 L HN 0.107 nan 8.230 nan 0.000 0.431 124 F N -0.591 119.356 119.950 -0.006 0.000 2.102 124 F HA -0.260 4.265 4.527 -0.002 0.000 0.298 124 F C 2.411 178.193 175.800 -0.029 0.000 1.105 124 F CA 1.652 59.654 58.000 0.002 0.000 1.239 124 F CB -0.218 38.839 39.000 0.095 0.000 0.991 124 F HN 0.039 nan 8.300 nan 0.000 0.474 125 M N 0.153 119.747 119.600 -0.010 0.000 2.117 125 M HA -0.239 4.238 4.480 -0.004 0.000 0.262 125 M C 2.190 178.335 176.300 -0.259 0.000 1.065 125 M CA 1.823 57.008 55.300 -0.192 0.000 1.114 125 M CB -0.485 32.070 32.600 -0.075 0.000 1.361 125 M HN 0.050 nan 8.290 nan 0.000 0.408 126 K N 0.312 120.593 120.400 -0.199 0.000 2.063 126 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 126 K C 1.596 178.059 176.600 -0.227 0.000 1.048 126 K CA 1.649 57.809 56.287 -0.212 0.000 0.928 126 K CB -0.366 31.982 32.500 -0.253 0.000 0.713 126 K HN 0.519 nan 8.250 nan 0.000 0.442 127 N N 0.040 118.585 118.700 -0.258 0.000 2.106 127 N HA -0.112 4.626 4.740 -0.004 0.000 0.188 127 N C 1.837 177.178 175.510 -0.282 0.000 1.029 127 N CA 1.140 54.038 53.050 -0.253 0.000 0.848 127 N CB -0.035 38.296 38.487 -0.259 0.000 1.007 127 N HN 0.042 nan 8.380 nan 0.000 0.423 128 S N 1.256 116.702 115.700 -0.423 0.000 2.368 128 S HA -0.033 4.434 4.470 -0.004 0.000 0.225 128 S C 1.920 176.409 174.600 -0.184 0.000 1.030 128 S CA 0.612 58.591 58.200 -0.368 0.000 0.999 128 S CB -0.194 62.672 63.200 -0.555 0.000 0.844 128 S HN 0.224 nan 8.310 nan 0.000 0.459 129 L N 1.742 122.848 121.223 -0.195 0.000 2.083 129 L HA -0.056 4.281 4.340 -0.004 0.000 0.209 129 L C 2.403 179.225 176.870 -0.080 0.000 1.083 129 L CA 1.520 56.294 54.840 -0.110 0.000 0.752 129 L CB -1.690 40.282 42.059 -0.145 0.000 0.899 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 S N -0.021 115.612 115.700 -0.112 0.000 2.356 130 S HA -0.134 4.333 4.470 -0.004 0.000 0.223 130 S C 1.992 176.536 174.600 -0.093 0.000 1.032 130 S CA 1.165 59.304 58.200 -0.101 0.000 1.005 130 S CB -0.147 62.983 63.200 -0.116 0.000 0.867 130 S HN 0.359 nan 8.310 nan 0.000 0.449 131 I N 1.266 121.785 120.570 -0.084 0.000 2.226 131 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 131 I C 2.068 178.179 176.117 -0.010 0.000 1.100 131 I CA 1.239 62.492 61.300 -0.079 0.000 1.374 131 I CB -0.482 37.520 38.000 0.003 0.000 1.057 131 I HN 0.237 nan 8.210 nan 0.000 0.413 132 I N 0.044 120.675 120.570 0.101 0.000 2.226 132 I HA -0.297 3.870 4.170 -0.004 0.000 0.245 132 I C 2.804 179.010 176.117 0.147 0.000 1.100 132 I CA 1.303 62.728 61.300 0.209 0.000 1.374 132 I CB -0.333 37.816 38.000 0.248 0.000 1.057 132 I HN 0.208 nan 8.210 nan 0.000 0.413 133 S N 0.120 115.851 115.700 0.052 0.000 2.368 133 S HA -0.198 4.270 4.470 -0.004 0.000 0.225 133 S C 2.090 176.685 174.600 -0.009 0.000 1.030 133 S CA 2.260 60.472 58.200 0.020 0.000 0.999 133 S CB -0.308 62.873 63.200 -0.031 0.000 0.844 133 S HN 0.426 nan 8.310 nan 0.000 0.459 134 T N 1.469 115.969 114.554 -0.090 0.000 2.684 134 T HA -0.108 4.240 4.350 -0.004 0.000 0.267 134 T C 1.625 176.253 174.700 -0.119 0.000 1.036 134 T CA 1.600 63.608 62.100 -0.153 0.000 1.148 134 T CB -0.579 68.116 68.868 -0.288 0.000 0.863 134 T HN 0.530 nan 8.240 nan 0.000 0.436 135 H N 0.495 119.582 119.070 0.027 0.000 2.423 135 H HA 0.113 4.668 4.556 -0.003 0.000 0.297 135 H C 2.368 177.716 175.328 0.033 0.000 1.075 135 H CA 0.673 56.739 56.048 0.030 0.000 1.342 135 H CB -0.546 29.239 29.762 0.038 0.000 1.395 135 H HN 0.253 nan 8.280 nan 0.000 0.530 136 L N 0.144 121.464 121.223 0.162 0.000 2.005 136 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 136 L C 2.130 179.044 176.870 0.073 0.000 1.072 136 L CA 0.856 55.768 54.840 0.121 0.000 0.744 136 L CB -0.187 41.960 42.059 0.146 0.000 0.895 136 L HN 0.152 nan 8.230 nan 0.000 0.433 137 L N -0.225 121.028 121.223 0.050 0.000 2.127 137 L HA -0.274 4.063 4.340 -0.004 0.000 0.211 137 L C 2.548 179.431 176.870 0.023 0.000 1.089 137 L CA 1.620 56.475 54.840 0.025 0.000 0.757 137 L CB -0.852 41.211 42.059 0.006 0.000 0.899 137 L HN 0.372 nan 8.230 nan 0.000 0.434 138 Q N -0.896 118.925 119.800 0.034 0.000 2.167 138 Q HA -0.179 4.158 4.340 -0.004 0.000 0.202 138 Q C 2.367 178.387 176.000 0.033 0.000 0.970 138 Q CA 0.996 56.821 55.803 0.037 0.000 0.855 138 Q CB -0.022 28.753 28.738 0.062 0.000 0.911 138 Q HN 0.504 nan 8.270 nan 0.000 0.438 139 L N 0.357 121.602 121.223 0.036 0.000 2.056 139 L HA -0.183 4.154 4.340 -0.004 0.000 0.207 139 L C 2.092 178.960 176.870 -0.005 0.000 1.078 139 L CA 1.014 55.860 54.840 0.010 0.000 0.749 139 L CB -0.162 41.902 42.059 0.009 0.000 0.901 139 L HN 0.341 nan 8.230 nan 0.000 0.433 140 I N -0.053 120.518 120.570 0.002 0.000 2.163 140 I HA -0.356 3.812 4.170 -0.004 0.000 0.240 140 I C 2.595 178.705 176.117 -0.011 0.000 1.081 140 I CA 1.483 62.776 61.300 -0.011 0.000 1.353 140 I CB -0.450 37.548 38.000 -0.003 0.000 1.054 140 I HN 0.261 nan 8.210 nan 0.000 0.407 141 K N 0.962 121.361 120.400 -0.001 0.000 2.074 141 K HA -0.205 4.112 4.320 -0.004 0.000 0.209 141 K C 2.016 178.618 176.600 0.003 0.000 1.048 141 K CA 2.164 58.452 56.287 0.002 0.000 0.926 141 K CB -0.172 32.333 32.500 0.007 0.000 0.713 141 K HN 0.231 nan 8.250 nan 0.000 0.444 142 T N 1.654 116.211 114.554 0.005 0.000 2.746 142 T HA -0.110 4.237 4.350 -0.004 0.000 0.267 142 T C 1.793 176.493 174.700 -0.000 0.000 1.039 142 T CA 1.437 63.543 62.100 0.009 0.000 1.142 142 T CB -0.122 68.750 68.868 0.007 0.000 0.866 142 T HN 0.162 nan 8.240 nan 0.000 0.444 143 L N 1.228 122.438 121.223 -0.022 0.000 2.027 143 L HA -0.085 4.253 4.340 -0.004 0.000 0.206 143 L C 2.869 179.711 176.870 -0.047 0.000 1.074 143 L CA 1.106 55.918 54.840 -0.047 0.000 0.745 143 L CB -0.814 41.200 42.059 -0.074 0.000 0.898 143 L HN 0.245 nan 8.230 nan 0.000 0.433 144 V N -2.917 116.976 119.914 -0.035 0.000 2.358 144 V HA -0.176 3.941 4.120 -0.004 0.000 0.246 144 V C 2.334 178.424 176.094 -0.007 0.000 1.047 144 V CA 1.445 63.728 62.300 -0.028 0.000 1.035 144 V CB -0.622 31.187 31.823 -0.023 0.000 0.658 144 V HN 0.350 nan 8.190 nan 0.000 0.452 145 E N 0.802 121.005 120.200 0.006 0.000 2.110 145 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 145 E C 2.326 178.949 176.600 0.038 0.000 0.988 145 E CA 1.872 58.285 56.400 0.021 0.000 0.804 145 E CB -0.414 29.300 29.700 0.024 0.000 0.745 145 E HN 0.751 nan 8.360 nan 0.000 0.458 146 R N 0.407 120.933 120.500 0.043 0.000 2.115 146 R HA 0.021 4.358 4.340 -0.004 0.000 0.226 146 R C 2.131 178.483 176.300 0.086 0.000 1.100 146 R CA 1.036 57.186 56.100 0.083 0.000 0.980 146 R CB -0.048 30.315 30.300 0.105 0.000 0.875 146 R HN 0.120 nan 8.270 nan 0.000 0.445 147 A N 0.912 123.747 122.820 0.024 0.000 1.877 147 A HA -0.085 4.233 4.320 -0.004 0.000 0.216 147 A C 2.363 179.975 177.584 0.047 0.000 1.186 147 A CA 1.573 53.613 52.037 0.005 0.000 0.620 147 A CB -0.925 18.046 19.000 -0.047 0.000 0.822 147 A HN 0.499 nan 8.150 nan 0.000 0.443 148 A N 0.314 123.156 122.820 0.037 0.000 1.859 148 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 148 A C 1.994 179.614 177.584 0.059 0.000 1.198 148 A CA 1.924 53.985 52.037 0.041 0.000 0.629 148 A CB -0.664 18.355 19.000 0.030 0.000 0.830 148 A HN 0.416 nan 8.150 nan 0.000 0.446 149 I N 0.102 120.712 120.570 0.068 0.000 2.208 149 I HA -0.188 3.979 4.170 -0.004 0.000 0.245 149 I C 1.464 177.640 176.117 0.097 0.000 1.097 149 I CA 1.400 62.745 61.300 0.075 0.000 1.363 149 I CB -1.611 36.435 38.000 0.077 0.000 1.051 149 I HN 0.451 nan 8.210 nan 0.000 0.413 150 E N 0.231 120.517 120.200 0.143 0.000 2.411 150 E HA 0.125 4.472 4.350 -0.004 0.000 0.204 150 E C 1.766 178.481 176.600 0.192 0.000 1.059 150 E CA -0.207 56.306 56.400 0.189 0.000 1.112 150 E CB 0.050 29.945 29.700 0.325 0.000 1.168 150 E HN 0.381 nan 8.360 nan 0.000 0.445 151 I N 0.912 121.558 120.570 0.126 0.000 2.850 151 I HA -0.227 3.940 4.170 -0.004 0.000 0.266 151 I C 1.000 177.176 176.117 0.099 0.000 1.257 151 I CA 1.171 62.534 61.300 0.105 0.000 1.465 151 I CB 0.306 38.348 38.000 0.071 0.000 1.091 151 I HN 0.073 nan 8.210 nan 0.000 0.467 152 D N 0.108 120.562 120.400 0.089 0.000 2.346 152 D HA 0.074 4.712 4.640 -0.004 0.000 0.206 152 D C 0.696 177.035 176.300 0.064 0.000 1.001 152 D CA 0.318 54.359 54.000 0.069 0.000 0.871 152 D CB 0.317 41.146 40.800 0.050 0.000 0.943 152 D HN 0.106 nan 8.370 nan 0.000 0.518 153 V N 2.295 122.258 119.914 0.082 0.000 2.585 153 V HA 0.062 4.180 4.120 -0.004 0.000 0.296 153 V C 0.638 176.768 176.094 0.060 0.000 1.035 153 V CA 0.266 62.589 62.300 0.038 0.000 1.084 153 V CB 0.995 32.814 31.823 -0.007 0.000 0.953 153 V HN -0.035 nan 8.190 nan 0.000 0.483 154 I N 6.025 126.585 120.570 -0.018 0.000 2.509 154 I HA 0.630 4.798 4.170 -0.004 0.000 0.293 154 I C -0.276 175.750 176.117 -0.152 0.000 1.020 154 I CA -0.475 60.807 61.300 -0.031 0.000 1.088 154 I CB 1.768 39.763 38.000 -0.008 0.000 1.267 154 I HN 0.615 nan 8.210 nan 0.000 0.430 155 L N 4.936 126.060 121.223 -0.165 0.000 2.389 155 L HA 0.836 5.174 4.340 -0.004 0.000 0.249 155 L C -3.009 173.711 176.870 -0.250 0.000 1.083 155 L CA -2.209 52.436 54.840 -0.324 0.000 0.876 155 L CB 1.908 43.674 42.059 -0.488 0.000 1.489 155 L HN 0.145 nan 8.230 nan 0.000 0.412 156 P HA 0.341 nan 4.420 nan 0.000 0.277 156 P C -0.759 176.392 177.300 -0.247 0.000 1.240 156 P CA -0.096 62.826 63.100 -0.298 0.000 0.798 156 P CB 1.207 32.667 31.700 -0.401 0.000 0.979 157 G N 1.135 109.790 108.800 -0.241 0.000 2.371 157 G HA2 0.535 4.492 3.960 -0.004 0.000 0.326 157 G HA3 0.535 4.492 3.960 -0.004 0.000 0.326 157 G C -1.638 173.141 174.900 -0.202 0.000 1.127 157 G CA -0.223 44.831 45.100 -0.078 0.000 0.885 157 G HN 0.319 nan 8.290 nan 0.000 0.477 158 Y N 0.258 120.637 120.300 0.132 0.000 2.409 158 Y HA 0.596 5.143 4.550 -0.005 0.000 0.339 158 Y C 0.623 176.560 175.900 0.061 0.000 1.033 158 Y CA -0.611 57.568 58.100 0.131 0.000 1.094 158 Y CB 2.765 41.350 38.460 0.208 0.000 1.210 158 Y HN 0.616 nan 8.280 nan 0.000 0.456 159 T N -0.327 114.334 114.554 0.178 0.000 2.937 159 T HA 0.311 4.659 4.350 -0.004 0.000 0.297 159 T C -0.777 173.933 174.700 0.017 0.000 0.991 159 T CA -0.822 61.254 62.100 -0.040 0.000 0.990 159 T CB 0.685 69.509 68.868 -0.072 0.000 0.991 159 T HN 0.890 nan 8.240 nan 0.000 0.440 160 H N 2.456 121.613 119.070 0.145 0.000 2.899 160 H HA -0.143 4.411 4.556 -0.004 0.000 0.282 160 H C 1.101 176.523 175.328 0.157 0.000 1.198 160 H CA 0.682 56.803 56.048 0.122 0.000 1.140 160 H CB -1.659 28.163 29.762 0.100 0.000 1.317 160 H HN 0.874 nan 8.280 nan 0.000 0.375 161 L N -2.183 119.203 121.223 0.271 0.000 4.625 161 L HA -0.290 4.047 4.340 -0.004 0.000 0.428 161 L C 0.214 177.369 176.870 0.476 0.000 1.129 161 L CA 1.276 56.295 54.840 0.297 0.000 0.978 161 L CB -0.507 41.645 42.059 0.155 0.000 2.043 161 L HN 0.316 nan 8.230 nan 0.000 0.847 162 Q N 0.499 120.563 119.800 0.440 0.000 2.282 162 Q HA 0.379 4.716 4.340 -0.004 0.000 0.260 162 Q C -0.016 176.120 176.000 0.226 0.000 0.964 162 Q CA -0.494 55.504 55.803 0.324 0.000 0.880 162 Q CB 1.709 30.582 28.738 0.224 0.000 1.286 162 Q HN 0.087 nan 8.270 nan 0.000 0.445 163 K N 1.029 121.455 120.400 0.044 0.000 2.436 163 K HA 0.142 4.459 4.320 -0.004 0.000 0.282 163 K C 0.513 177.048 176.600 -0.109 0.000 1.044 163 K CA 0.170 56.301 56.287 -0.260 0.000 1.028 163 K CB 0.637 32.998 32.500 -0.231 0.000 0.919 163 K HN 0.692 nan 8.250 nan 0.000 0.474 164 A N 3.973 126.713 122.820 -0.133 0.000 1.963 164 A HA 0.034 4.351 4.320 -0.004 0.000 0.211 164 A C 0.092 177.664 177.584 -0.020 0.000 1.380 164 A CA 0.670 52.690 52.037 -0.028 0.000 0.690 164 A CB 0.148 19.148 19.000 -0.000 0.000 1.060 164 A HN 0.777 nan 8.150 nan 0.000 0.498 165 Q N -1.579 118.187 119.800 -0.057 0.000 2.575 165 Q HA 0.532 4.869 4.340 -0.004 0.000 0.290 165 Q C -3.255 172.713 176.000 -0.053 0.000 0.963 165 Q CA -2.152 53.644 55.803 -0.010 0.000 0.783 165 Q CB 1.386 30.145 28.738 0.035 0.000 1.467 165 Q HN 0.026 nan 8.270 nan 0.000 0.402 166 P HA 0.304 nan 4.420 nan 0.000 0.271 166 P C -0.805 176.487 177.300 -0.014 0.000 1.218 166 P CA -0.059 63.023 63.100 -0.031 0.000 0.780 166 P CB 0.443 32.182 31.700 0.066 0.000 0.901 167 I N -2.237 118.321 120.570 -0.021 0.000 3.195 167 I HA 0.591 4.759 4.170 -0.004 0.000 0.313 167 I C -0.858 175.287 176.117 0.046 0.000 1.237 167 I CA -1.625 59.679 61.300 0.007 0.000 0.963 167 I CB 2.372 40.377 38.000 0.009 0.000 1.278 167 I HN 0.054 nan 8.210 nan 0.000 0.460 168 R N 1.715 122.262 120.500 0.078 0.000 2.404 168 R HA 0.165 4.503 4.340 -0.004 0.000 0.291 168 R C 0.522 176.940 176.300 0.196 0.000 1.025 168 R CA -0.523 55.649 56.100 0.120 0.000 0.991 168 R CB 1.371 31.734 30.300 0.105 0.000 1.053 168 R HN 0.884 nan 8.270 nan 0.000 0.479 169 W N 2.906 124.220 121.300 0.024 0.000 2.331 169 W HA -0.226 4.434 4.660 -0.001 0.000 0.291 169 W C 0.560 177.181 176.519 0.170 0.000 1.214 169 W CA 1.602 58.994 57.345 0.079 0.000 1.228 169 W CB 0.135 29.610 29.460 0.024 0.000 1.135 169 W HN 0.515 nan 8.180 nan 0.000 0.537 170 S N 0.493 116.246 115.700 0.087 0.000 2.402 170 S HA -0.277 4.190 4.470 -0.004 0.000 0.229 170 S C 1.529 176.087 174.600 -0.069 0.000 1.021 170 S CA 1.763 59.934 58.200 -0.048 0.000 0.974 170 S CB -0.432 62.785 63.200 0.029 0.000 0.800 170 S HN 0.334 nan 8.310 nan 0.000 0.484 171 Q N 0.835 120.633 119.800 -0.003 0.000 2.119 171 Q HA -0.034 4.303 4.340 -0.004 0.000 0.201 171 Q C 1.714 177.675 176.000 -0.066 0.000 0.972 171 Q CA 1.313 57.100 55.803 -0.027 0.000 0.847 171 Q CB -0.472 28.270 28.738 0.007 0.000 0.903 171 Q HN 0.547 nan 8.270 nan 0.000 0.433 172 F N -0.048 119.804 119.950 -0.164 0.000 2.084 172 F HA -0.101 4.425 4.527 -0.002 0.000 0.296 172 F C 1.496 177.107 175.800 -0.316 0.000 1.111 172 F CA 1.384 59.261 58.000 -0.204 0.000 1.224 172 F CB -0.292 38.651 39.000 -0.095 0.000 0.991 172 F HN 0.101 nan 8.300 nan 0.000 0.471 173 L N 0.125 121.052 121.223 -0.493 0.000 2.042 173 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 173 L C 2.502 179.146 176.870 -0.377 0.000 1.076 173 L CA 1.299 55.826 54.840 -0.522 0.000 0.749 173 L CB -0.839 40.952 42.059 -0.448 0.000 0.893 173 L HN 0.270 nan 8.230 nan 0.000 0.432 174 L N -0.502 120.549 121.223 -0.287 0.000 2.141 174 L HA -0.167 4.170 4.340 -0.004 0.000 0.209 174 L C 2.868 179.586 176.870 -0.253 0.000 1.094 174 L CA 1.304 56.018 54.840 -0.211 0.000 0.763 174 L CB -0.620 41.355 42.059 -0.140 0.000 0.908 174 L HN 0.398 nan 8.230 nan 0.000 0.437 175 S N -1.485 113.997 115.700 -0.363 0.000 2.382 175 S HA -0.213 4.254 4.470 -0.004 0.000 0.228 175 S C 1.939 176.269 174.600 -0.451 0.000 1.027 175 S CA 0.904 58.863 58.200 -0.401 0.000 0.991 175 S CB -0.540 62.379 63.200 -0.467 0.000 0.823 175 S HN 0.437 nan 8.310 nan 0.000 0.469 176 H N 2.025 120.857 119.070 -0.397 0.000 2.326 176 H HA 0.235 4.788 4.556 -0.005 0.000 0.301 176 H C 2.746 177.905 175.328 -0.282 0.000 1.081 176 H CA 1.318 57.144 56.048 -0.370 0.000 1.334 176 H CB -1.048 28.457 29.762 -0.428 0.000 1.385 176 H HN 0.570 nan 8.280 nan 0.000 0.504 177 A N 0.792 123.537 122.820 -0.126 0.000 1.883 177 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 177 A C 2.855 180.375 177.584 -0.107 0.000 1.186 177 A CA 1.914 53.889 52.037 -0.104 0.000 0.624 177 A CB -0.988 17.951 19.000 -0.101 0.000 0.822 177 A HN 0.219 nan 8.150 nan 0.000 0.444 178 V N -0.190 119.644 119.914 -0.133 0.000 2.332 178 V HA -0.277 3.841 4.120 -0.004 0.000 0.248 178 V C 3.045 179.062 176.094 -0.127 0.000 1.055 178 V CA 2.040 64.272 62.300 -0.114 0.000 1.038 178 V CB -1.252 30.500 31.823 -0.118 0.000 0.651 178 V HN 0.644 nan 8.190 nan 0.000 0.450 179 A N -0.283 122.409 122.820 -0.214 0.000 1.877 179 A HA -0.141 4.176 4.320 -0.004 0.000 0.216 179 A C 2.189 179.641 177.584 -0.220 0.000 1.186 179 A CA 1.707 53.537 52.037 -0.346 0.000 0.620 179 A CB -0.552 18.014 19.000 -0.723 0.000 0.822 179 A HN 0.504 nan 8.150 nan 0.000 0.443 180 L N -0.996 120.141 121.223 -0.143 0.000 2.191 180 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 180 L C 2.723 179.624 176.870 0.051 0.000 1.103 180 L CA 1.601 56.447 54.840 0.010 0.000 0.769 180 L CB -0.725 41.331 42.059 -0.005 0.000 0.908 180 L HN 0.373 nan 8.230 nan 0.000 0.438 181 T N -0.615 113.943 114.554 0.008 0.000 2.867 181 T HA -0.138 4.210 4.350 -0.004 0.000 0.268 181 T C 2.016 176.745 174.700 0.049 0.000 1.057 181 T CA 1.169 63.282 62.100 0.021 0.000 1.136 181 T CB -0.021 68.843 68.868 -0.008 0.000 0.874 181 T HN 0.282 nan 8.240 nan 0.000 0.466 182 R N 0.573 121.109 120.500 0.059 0.000 2.189 182 R HA -0.022 4.316 4.340 -0.004 0.000 0.218 182 R C 1.955 178.344 176.300 0.149 0.000 1.074 182 R CA 1.153 57.306 56.100 0.089 0.000 0.991 182 R CB -0.055 30.302 30.300 0.094 0.000 0.883 182 R HN 0.396 nan 8.270 nan 0.000 0.457 183 D N 0.054 120.574 120.400 0.200 0.000 2.097 183 D HA -0.074 4.563 4.640 -0.004 0.000 0.197 183 D C 1.857 178.340 176.300 0.305 0.000 0.984 183 D CA 1.332 55.518 54.000 0.310 0.000 0.826 183 D CB -0.149 40.831 40.800 0.300 0.000 0.973 183 D HN 0.044 nan 8.370 nan 0.000 0.460 184 S N 0.794 116.603 115.700 0.182 0.000 2.382 184 S HA -0.177 4.291 4.470 -0.004 0.000 0.228 184 S C 1.849 176.468 174.600 0.033 0.000 1.027 184 S CA 0.931 59.187 58.200 0.092 0.000 0.991 184 S CB -0.167 63.069 63.200 0.060 0.000 0.823 184 S HN 0.345 nan 8.310 nan 0.000 0.469 185 E N 1.285 121.516 120.200 0.051 0.000 2.051 185 E HA -0.141 4.206 4.350 -0.004 0.000 0.192 185 E C 2.337 178.948 176.600 0.019 0.000 0.991 185 E CA 0.846 57.263 56.400 0.028 0.000 0.799 185 E CB -0.005 29.717 29.700 0.037 0.000 0.748 185 E HN 0.377 nan 8.360 nan 0.000 0.449 186 R N 0.289 120.824 120.500 0.059 0.000 2.096 186 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 186 R C 2.642 178.890 176.300 -0.086 0.000 1.127 186 R CA 1.035 57.167 56.100 0.053 0.000 0.968 186 R CB -0.353 30.053 30.300 0.177 0.000 0.861 186 R HN 0.287 nan 8.270 nan 0.000 0.440 187 L N 0.122 121.193 121.223 -0.253 0.000 2.012 187 L HA -0.134 4.203 4.340 -0.004 0.000 0.210 187 L C 2.210 178.932 176.870 -0.247 0.000 1.073 187 L CA 1.898 56.407 54.840 -0.552 0.000 0.748 187 L CB -0.678 41.036 42.059 -0.574 0.000 0.891 187 L HN 0.284 nan 8.230 nan 0.000 0.431 188 G N -0.844 107.876 108.800 -0.134 0.000 2.440 188 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.218 188 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.218 188 G C 1.303 176.168 174.900 -0.058 0.000 1.154 188 G CA 0.939 45.991 45.100 -0.081 0.000 0.767 188 G HN 0.538 nan 8.290 nan 0.000 0.552 189 E N -0.109 120.066 120.200 -0.042 0.000 2.072 189 E HA -0.057 4.290 4.350 -0.004 0.000 0.191 189 E C 2.728 179.325 176.600 -0.005 0.000 0.985 189 E CA 0.866 57.258 56.400 -0.012 0.000 0.801 189 E CB -0.148 29.556 29.700 0.007 0.000 0.750 189 E HN 0.281 nan 8.360 nan 0.000 0.452 190 V N 1.650 121.551 119.914 -0.022 0.000 2.295 190 V HA -0.293 3.824 4.120 -0.004 0.000 0.246 190 V C 2.356 178.454 176.094 0.007 0.000 1.049 190 V CA 1.935 64.245 62.300 0.016 0.000 1.024 190 V CB -0.423 31.404 31.823 0.006 0.000 0.648 190 V HN 0.190 nan 8.190 nan 0.000 0.447 191 K N -0.138 120.234 120.400 -0.047 0.000 2.211 191 K HA -0.221 4.097 4.320 -0.004 0.000 0.204 191 K C 2.206 178.788 176.600 -0.029 0.000 1.047 191 K CA 1.432 57.686 56.287 -0.054 0.000 0.935 191 K CB -0.079 32.369 32.500 -0.087 0.000 0.728 191 K HN 0.419 nan 8.250 nan 0.000 0.452 192 K N -0.057 120.333 120.400 -0.016 0.000 2.025 192 K HA -0.114 4.203 4.320 -0.004 0.000 0.207 192 K C 2.143 178.754 176.600 0.019 0.000 1.049 192 K CA 1.325 57.612 56.287 -0.001 0.000 0.933 192 K CB -0.040 32.461 32.500 0.002 0.000 0.714 192 K HN 0.096 nan 8.250 nan 0.000 0.438 193 R N 0.430 120.950 120.500 0.033 0.000 2.235 193 R HA 0.068 4.405 4.340 -0.004 0.000 0.213 193 R C 2.027 178.353 176.300 0.043 0.000 1.059 193 R CA 0.515 56.645 56.100 0.050 0.000 0.997 193 R CB 0.034 30.379 30.300 0.075 0.000 0.884 193 R HN 0.204 nan 8.270 nan 0.000 0.462 194 I N 0.299 120.888 120.570 0.032 0.000 2.876 194 I HA -0.127 4.041 4.170 -0.004 0.000 0.264 194 I C 0.922 177.066 176.117 0.046 0.000 1.204 194 I CA 0.412 61.701 61.300 -0.019 0.000 1.485 194 I CB 0.039 38.033 38.000 -0.011 0.000 1.103 194 I HN 0.021 nan 8.210 nan 0.000 0.446 195 N N 1.232 119.974 118.700 0.070 0.000 2.652 195 N HA 0.074 4.812 4.740 -0.004 0.000 0.259 195 N C -0.949 174.739 175.510 0.296 0.000 1.240 195 N CA 0.198 53.348 53.050 0.166 0.000 0.951 195 N CB -0.026 38.478 38.487 0.028 0.000 1.281 195 N HN -0.105 nan 8.380 nan 0.000 0.507 196 V N 1.870 121.913 119.914 0.215 0.000 2.443 196 V HA 0.276 4.393 4.120 -0.004 0.000 0.293 196 V C -0.121 175.761 176.094 -0.352 0.000 1.021 196 V CA -1.128 61.170 62.300 -0.002 0.000 0.848 196 V CB 1.688 33.484 31.823 -0.044 0.000 0.998 196 V HN 0.162 nan 8.190 nan 0.000 0.424 197 L N 9.412 130.257 121.223 -0.631 0.000 2.462 197 L HA 0.397 4.735 4.340 -0.004 0.000 0.272 197 L C -1.478 175.071 176.870 -0.535 0.000 1.166 197 L CA -0.154 54.032 54.840 -1.090 0.000 0.880 197 L CB 1.025 42.620 42.059 -0.772 0.000 1.142 197 L HN 0.419 nan 8.230 nan 0.000 0.473 198 P HA 0.032 nan 4.420 nan 0.000 0.260 198 P C 0.207 177.387 177.300 -0.201 0.000 1.222 198 P CA -0.241 62.702 63.100 -0.262 0.000 0.843 198 P CB 0.361 31.925 31.700 -0.225 0.000 1.159 199 L N 1.426 122.508 121.223 -0.235 0.000 2.514 199 L HA 0.322 4.659 4.340 -0.004 0.000 0.280 199 L C 1.351 178.172 176.870 -0.081 0.000 1.223 199 L CA 2.098 56.851 54.840 -0.146 0.000 0.864 199 L CB -0.935 41.055 42.059 -0.115 0.000 1.118 199 L HN 0.416 nan 8.230 nan 0.000 0.494 200 G N 2.274 111.052 108.800 -0.038 0.000 2.141 200 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.231 200 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.231 200 G C 0.794 175.689 174.900 -0.009 0.000 0.984 200 G CA 0.381 45.496 45.100 0.026 0.000 0.660 200 G HN 0.701 nan 8.290 nan 0.000 0.525 201 S N 0.087 115.761 115.700 -0.044 0.000 2.535 201 S HA 0.466 4.934 4.470 -0.004 0.000 0.214 201 S C 1.863 176.442 174.600 -0.036 0.000 0.980 201 S CA 1.184 59.361 58.200 -0.039 0.000 0.907 201 S CB 0.186 63.356 63.200 -0.050 0.000 0.790 201 S HN 2.216 nan 8.310 nan 0.000 0.510 202 G N 1.718 110.491 108.800 -0.046 0.000 2.575 202 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.267 202 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.267 202 G C 0.766 175.625 174.900 -0.069 0.000 1.264 202 G CA -0.102 44.970 45.100 -0.046 0.000 0.935 202 G HN 0.664 nan 8.290 nan 0.000 0.568 203 A N -1.598 121.188 122.820 -0.058 0.000 2.081 203 A HA 0.651 4.969 4.320 -0.004 0.000 0.214 203 A C 2.033 179.593 177.584 -0.040 0.000 1.158 203 A CA 2.228 54.220 52.037 -0.074 0.000 0.724 203 A CB 0.060 19.023 19.000 -0.062 0.000 0.826 203 A HN 1.633 nan 8.150 nan 0.000 0.463 204 L N -4.315 116.898 121.223 -0.017 0.000 1.645 204 L HA 0.255 4.592 4.340 -0.004 0.000 0.177 204 L C 1.722 178.596 176.870 0.006 0.000 1.266 204 L CA 0.912 55.755 54.840 0.005 0.000 1.244 204 L CB -0.486 41.583 42.059 0.017 0.000 2.568 204 L HN 0.125 nan 8.230 nan 0.000 0.502 205 A N 0.362 123.184 122.820 0.003 0.000 2.238 205 A HA 0.625 4.942 4.320 -0.004 0.000 0.210 205 A C 0.939 178.524 177.584 0.002 0.000 1.179 205 A CA 0.844 52.884 52.037 0.005 0.000 0.827 205 A CB -0.002 19.002 19.000 0.006 0.000 0.856 205 A HN 0.738 nan 8.150 nan 0.000 0.488 206 G N -0.672 108.128 108.800 -0.001 0.000 2.354 206 G HA2 0.042 3.999 3.960 -0.004 0.000 0.582 206 G HA3 0.042 3.999 3.960 -0.004 0.000 0.582 206 G C -0.826 174.078 174.900 0.007 0.000 1.316 206 G CA -0.385 44.715 45.100 0.000 0.000 0.995 206 G HN 0.553 nan 8.290 nan 0.000 0.573 207 N N 1.274 119.986 118.700 0.019 0.000 2.430 207 N HA 0.543 5.280 4.740 -0.004 0.000 0.265 207 N C -0.076 175.455 175.510 0.034 0.000 1.100 207 N CA -1.107 51.967 53.050 0.041 0.000 0.961 207 N CB 1.475 40.008 38.487 0.076 0.000 1.075 207 N HN 0.319 nan 8.380 nan 0.000 0.478 208 P HA -0.114 nan 4.420 nan 0.000 0.226 208 P C 0.436 177.750 177.300 0.024 0.000 1.153 208 P CA 1.054 64.169 63.100 0.026 0.000 0.777 208 P CB 0.244 31.961 31.700 0.027 0.000 0.794 209 L N -0.416 120.826 121.223 0.031 0.000 2.629 209 L HA 0.166 4.504 4.340 -0.004 0.000 0.230 209 L C 0.431 177.304 176.870 0.005 0.000 1.151 209 L CA -0.060 54.790 54.840 0.017 0.000 0.924 209 L CB -1.223 40.845 42.059 0.015 0.000 1.137 209 L HN -0.037 nan 8.230 nan 0.000 0.457 210 D N 1.455 121.860 120.400 0.009 0.000 2.697 210 D HA -0.254 4.383 4.640 -0.004 0.000 0.235 210 D C 0.147 176.444 176.300 -0.005 0.000 1.167 210 D CA 0.453 54.455 54.000 0.003 0.000 0.656 210 D CB -0.704 40.095 40.800 -0.001 0.000 1.025 210 D HN 0.331 nan 8.370 nan 0.000 0.419 211 I N 0.189 120.759 120.570 -0.000 0.000 3.004 211 I HA 0.066 4.233 4.170 -0.004 0.000 0.287 211 I C 0.664 176.774 176.117 -0.012 0.000 1.144 211 I CA -0.224 61.065 61.300 -0.018 0.000 1.353 211 I CB 0.627 38.622 38.000 -0.009 0.000 1.417 211 I HN 0.082 nan 8.210 nan 0.000 0.602 212 D N 4.321 124.707 120.400 -0.024 0.000 2.441 212 D HA 0.178 4.816 4.640 -0.004 0.000 0.221 212 D C 0.973 177.270 176.300 -0.004 0.000 1.156 212 D CA -0.087 53.904 54.000 -0.014 0.000 0.896 212 D CB 0.559 41.348 40.800 -0.018 0.000 1.028 212 D HN 0.324 nan 8.370 nan 0.000 0.509 213 R N 2.112 122.612 120.500 0.000 0.000 2.120 213 R HA -0.107 4.231 4.340 -0.004 0.000 0.234 213 R C 1.554 177.855 176.300 0.001 0.000 1.123 213 R CA 0.575 56.676 56.100 0.001 0.000 0.975 213 R CB 0.046 30.339 30.300 -0.011 0.000 0.866 213 R HN 0.453 nan 8.270 nan 0.000 0.446 214 E N 1.276 121.477 120.200 0.001 0.000 2.118 214 E HA -0.209 4.138 4.350 -0.004 0.000 0.195 214 E C 1.808 178.417 176.600 0.015 0.000 0.992 214 E CA 1.184 57.588 56.400 0.007 0.000 0.804 214 E CB -0.051 29.651 29.700 0.004 0.000 0.741 214 E HN 0.288 nan 8.360 nan 0.000 0.458 215 M N -0.067 119.539 119.600 0.010 0.000 2.099 215 M HA -0.163 4.314 4.480 -0.004 0.000 0.262 215 M C 2.237 178.554 176.300 0.029 0.000 1.067 215 M CA 1.171 56.479 55.300 0.013 0.000 1.124 215 M CB -0.060 32.539 32.600 -0.001 0.000 1.353 215 M HN 0.074 nan 8.290 nan 0.000 0.410 216 L N -0.427 120.815 121.223 0.033 0.000 2.042 216 L HA -0.252 4.085 4.340 -0.004 0.000 0.210 216 L C 2.757 179.675 176.870 0.081 0.000 1.076 216 L CA 1.514 56.388 54.840 0.058 0.000 0.749 216 L CB -0.899 41.194 42.059 0.057 0.000 0.893 216 L HN 0.403 nan 8.230 nan 0.000 0.432 217 R N 0.204 120.742 120.500 0.064 0.000 2.088 217 R HA -0.182 4.156 4.340 -0.004 0.000 0.232 217 R C 2.450 178.824 176.300 0.123 0.000 1.136 217 R CA 2.212 58.378 56.100 0.110 0.000 0.926 217 R CB -0.265 30.075 30.300 0.066 0.000 0.837 217 R HN 0.256 nan 8.270 nan 0.000 0.429 218 S N 0.871 116.613 115.700 0.070 0.000 2.387 218 S HA -0.137 4.331 4.470 -0.004 0.000 0.230 218 S C 1.674 176.302 174.600 0.046 0.000 1.035 218 S CA 1.249 59.478 58.200 0.048 0.000 1.014 218 S CB -0.223 62.994 63.200 0.029 0.000 0.836 218 S HN 0.376 nan 8.310 nan 0.000 0.466 219 E N 1.081 121.315 120.200 0.056 0.000 2.072 219 E HA 0.014 4.361 4.350 -0.004 0.000 0.191 219 E C 1.857 178.492 176.600 0.060 0.000 0.985 219 E CA 0.806 57.237 56.400 0.051 0.000 0.801 219 E CB -0.221 29.512 29.700 0.056 0.000 0.750 219 E HN 0.486 nan 8.360 nan 0.000 0.452 220 L N 0.128 121.417 121.223 0.110 0.000 2.567 220 L HA 0.069 4.406 4.340 -0.004 0.000 0.225 220 L C 0.159 177.025 176.870 -0.007 0.000 1.119 220 L CA 0.194 55.103 54.840 0.116 0.000 0.871 220 L CB -0.075 42.172 42.059 0.312 0.000 1.036 220 L HN 0.053 nan 8.230 nan 0.000 0.459 221 E N -1.226 118.985 120.200 0.018 0.000 2.759 221 E HA -0.220 4.127 4.350 -0.004 0.000 0.280 221 E C -0.163 176.372 176.600 -0.108 0.000 1.009 221 E CA 0.106 56.473 56.400 -0.056 0.000 0.849 221 E CB -1.694 27.939 29.700 -0.113 0.000 1.415 221 E HN 0.243 nan 8.360 nan 0.000 0.412 222 F N -0.002 119.928 119.950 -0.033 0.000 2.406 222 F HA 0.323 4.847 4.527 -0.005 0.000 0.327 222 F C 1.676 177.455 175.800 -0.035 0.000 1.153 222 F CA 0.568 58.543 58.000 -0.042 0.000 1.218 222 F CB 0.668 39.641 39.000 -0.046 0.000 1.215 222 F HN 0.045 nan 8.300 nan 0.000 0.570 223 A N 0.848 123.767 122.820 0.165 0.000 2.072 223 A HA 0.237 4.554 4.320 -0.004 0.000 0.216 223 A C 0.539 178.168 177.584 0.075 0.000 1.156 223 A CA 1.148 53.233 52.037 0.079 0.000 0.701 223 A CB -0.412 18.613 19.000 0.042 0.000 0.816 223 A HN 0.671 nan 8.150 nan 0.000 0.458 224 S N -1.740 114.017 115.700 0.095 0.000 2.724 224 S HA 0.637 5.104 4.470 -0.004 0.000 0.278 224 S C -0.768 173.832 174.600 -0.000 0.000 1.190 224 S CA -0.237 57.987 58.200 0.039 0.000 0.860 224 S CB 0.406 63.619 63.200 0.022 0.000 1.206 224 S HN 0.950 nan 8.310 nan 0.000 0.507 225 I N -0.694 119.857 120.570 -0.032 0.000 2.785 225 I HA 0.773 4.941 4.170 -0.004 0.000 0.302 225 I C -0.257 175.817 176.117 -0.071 0.000 1.069 225 I CA -0.982 60.270 61.300 -0.081 0.000 1.045 225 I CB 2.296 40.256 38.000 -0.066 0.000 1.236 225 I HN 0.759 nan 8.210 nan 0.000 0.429 226 S N 4.565 120.206 115.700 -0.098 0.000 2.537 226 S HA 0.253 4.721 4.470 -0.004 0.000 0.286 226 S C 0.918 175.494 174.600 -0.040 0.000 1.299 226 S CA -0.676 57.484 58.200 -0.067 0.000 1.067 226 S CB 0.858 64.009 63.200 -0.082 0.000 0.864 226 S HN 0.695 nan 8.310 nan 0.000 0.494 227 L N 1.276 122.486 121.223 -0.022 0.000 2.156 227 L HA 0.071 4.409 4.340 -0.004 0.000 0.208 227 L C 1.333 178.198 176.870 -0.009 0.000 1.095 227 L CA 0.799 55.632 54.840 -0.012 0.000 0.770 227 L CB -0.403 41.654 42.059 -0.004 0.000 0.914 227 L HN 0.738 nan 8.230 nan 0.000 0.439 228 N N -0.638 118.058 118.700 -0.007 0.000 2.295 228 N HA 0.062 4.799 4.740 -0.004 0.000 0.293 228 N C 0.719 176.227 175.510 -0.003 0.000 1.040 228 N CA 0.335 53.384 53.050 -0.002 0.000 0.840 228 N CB 1.992 40.482 38.487 0.006 0.000 1.468 228 N HN -0.061 nan 8.380 nan 0.000 0.478 229 S N 4.039 119.737 115.700 -0.003 0.000 2.356 229 S HA -0.165 4.302 4.470 -0.004 0.000 0.223 229 S C 1.991 176.595 174.600 0.006 0.000 1.032 229 S CA 0.901 59.098 58.200 -0.005 0.000 1.005 229 S CB -0.255 62.941 63.200 -0.005 0.000 0.867 229 S HN 0.669 nan 8.310 nan 0.000 0.449 230 M N 1.746 121.355 119.600 0.014 0.000 2.080 230 M HA -0.151 4.326 4.480 -0.004 0.000 0.260 230 M C 2.310 178.631 176.300 0.035 0.000 1.068 230 M CA 2.274 57.590 55.300 0.026 0.000 1.109 230 M CB -0.782 31.833 32.600 0.023 0.000 1.342 230 M HN 0.450 nan 8.290 nan 0.000 0.405 231 D N 0.235 120.653 120.400 0.029 0.000 2.084 231 D HA -0.135 4.503 4.640 -0.004 0.000 0.194 231 D C 1.897 178.228 176.300 0.051 0.000 0.990 231 D CA 1.858 55.881 54.000 0.039 0.000 0.826 231 D CB 0.031 40.850 40.800 0.031 0.000 0.971 231 D HN 0.279 nan 8.370 nan 0.000 0.453 232 A N 0.194 123.033 122.820 0.031 0.000 1.917 232 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 232 A C 2.297 179.910 177.584 0.049 0.000 1.182 232 A CA 2.155 54.206 52.037 0.024 0.000 0.633 232 A CB -1.066 17.920 19.000 -0.024 0.000 0.819 232 A HN 0.586 nan 8.150 nan 0.000 0.448 233 I N -2.197 118.401 120.570 0.047 0.000 3.226 233 I HA 0.048 4.215 4.170 -0.004 0.000 0.277 233 I C 1.836 178.043 176.117 0.149 0.000 1.243 233 I CA 1.578 62.919 61.300 0.068 0.000 1.459 233 I CB -0.030 37.980 38.000 0.018 0.000 1.093 233 I HN 0.204 nan 8.210 nan 0.000 0.453 234 S N 0.210 115.987 115.700 0.128 0.000 2.511 234 S HA 0.158 4.626 4.470 -0.004 0.000 0.214 234 S C 0.676 175.327 174.600 0.085 0.000 0.997 234 S CA -0.233 58.040 58.200 0.123 0.000 0.908 234 S CB -0.685 62.566 63.200 0.085 0.000 0.803 234 S HN 0.639 nan 8.310 nan 0.000 0.504 235 E N 1.243 121.506 120.200 0.104 0.000 2.301 235 E HA 0.505 4.853 4.350 -0.004 0.000 0.275 235 E C 0.067 176.717 176.600 0.083 0.000 1.030 235 E CA -0.810 55.643 56.400 0.089 0.000 0.852 235 E CB 0.602 30.368 29.700 0.111 0.000 1.060 235 E HN -0.066 nan 8.360 nan 0.000 0.401 236 R N 2.594 123.047 120.500 -0.078 0.000 2.690 236 R HA 0.153 4.490 4.340 -0.004 0.000 0.419 236 R C -0.444 175.626 176.300 -0.383 0.000 1.090 236 R CA -0.265 55.596 56.100 -0.398 0.000 1.064 236 R CB -0.080 30.024 30.300 -0.327 0.000 1.391 236 R HN 0.632 nan 8.270 nan 0.000 0.586 237 D N 0.923 121.259 120.400 -0.107 0.000 2.106 237 D HA -0.202 4.435 4.640 -0.004 0.000 0.191 237 D C 1.611 177.920 176.300 0.014 0.000 0.997 237 D CA 1.501 55.498 54.000 -0.004 0.000 0.834 237 D CB -0.270 40.590 40.800 0.101 0.000 0.956 237 D HN 0.335 nan 8.370 nan 0.000 0.448 238 F N -0.123 119.866 119.950 0.066 0.000 2.236 238 F HA -0.147 4.377 4.527 -0.005 0.000 0.302 238 F C 1.925 177.805 175.800 0.134 0.000 1.073 238 F CA 0.563 58.615 58.000 0.086 0.000 1.336 238 F CB -1.055 37.984 39.000 0.065 0.000 1.040 238 F HN -0.123 nan 8.300 nan 0.000 0.507 239 V N 0.223 119.888 119.914 -0.415 0.000 2.379 239 V HA -0.166 3.951 4.120 -0.004 0.000 0.243 239 V C 2.534 178.640 176.094 0.020 0.000 1.035 239 V CA 1.331 63.526 62.300 -0.175 0.000 1.035 239 V CB -0.465 31.132 31.823 -0.377 0.000 0.673 239 V HN 0.321 nan 8.190 nan 0.000 0.457 240 V N 0.025 119.907 119.914 -0.054 0.000 2.255 240 V HA -0.306 3.812 4.120 -0.004 0.000 0.247 240 V C 2.472 178.601 176.094 0.059 0.000 1.051 240 V CA 2.259 64.555 62.300 -0.007 0.000 1.018 240 V CB -0.647 31.161 31.823 -0.026 0.000 0.641 240 V HN 0.592 nan 8.190 nan 0.000 0.445 241 E N -0.715 119.547 120.200 0.102 0.000 2.058 241 E HA -0.271 4.076 4.350 -0.004 0.000 0.194 241 E C 2.065 178.805 176.600 0.234 0.000 0.997 241 E CA 1.818 58.308 56.400 0.150 0.000 0.801 241 E CB -0.250 29.547 29.700 0.163 0.000 0.746 241 E HN 0.628 nan 8.360 nan 0.000 0.450 242 F N 1.416 121.452 119.950 0.144 0.000 2.171 242 F HA -0.158 4.365 4.527 -0.007 0.000 0.300 242 F C 1.871 177.821 175.800 0.250 0.000 1.090 242 F CA 1.179 59.317 58.000 0.230 0.000 1.293 242 F CB -0.232 38.882 39.000 0.189 0.000 1.013 242 F HN -0.075 nan 8.300 nan 0.000 0.486 243 L N -0.647 120.539 121.223 -0.061 0.000 2.056 243 L HA -0.209 4.129 4.340 -0.004 0.000 0.207 243 L C 2.549 179.323 176.870 -0.160 0.000 1.078 243 L CA 1.445 56.160 54.840 -0.208 0.000 0.749 243 L CB -0.997 41.019 42.059 -0.072 0.000 0.901 243 L HN 0.095 nan 8.230 nan 0.000 0.433 244 S N 0.140 115.815 115.700 -0.042 0.000 2.356 244 S HA -0.205 4.262 4.470 -0.004 0.000 0.223 244 S C 1.778 176.338 174.600 -0.067 0.000 1.032 244 S CA 1.536 59.719 58.200 -0.028 0.000 1.005 244 S CB -0.475 62.740 63.200 0.026 0.000 0.867 244 S HN 0.450 nan 8.310 nan 0.000 0.449 245 F N 3.012 122.900 119.950 -0.105 0.000 2.095 245 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 245 F C 2.275 177.978 175.800 -0.161 0.000 1.104 245 F CA 1.169 59.111 58.000 -0.096 0.000 1.232 245 F CB -0.932 38.050 39.000 -0.029 0.000 0.987 245 F HN 0.157 nan 8.300 nan 0.000 0.475 246 A N -0.034 122.260 122.820 -0.876 0.000 1.933 246 A HA -0.149 4.168 4.320 -0.004 0.000 0.218 246 A C 2.173 179.427 177.584 -0.549 0.000 1.175 246 A CA 2.261 53.751 52.037 -0.911 0.000 0.628 246 A CB -1.498 17.069 19.000 -0.723 0.000 0.814 246 A HN 0.526 nan 8.150 nan 0.000 0.444 247 T N 0.013 114.348 114.554 -0.365 0.000 2.737 247 T HA -0.047 4.301 4.350 -0.004 0.000 0.265 247 T C 1.845 176.374 174.700 -0.286 0.000 1.038 247 T CA 1.212 63.175 62.100 -0.229 0.000 1.144 247 T CB -0.311 68.503 68.868 -0.091 0.000 0.866 247 T HN 0.343 nan 8.240 nan 0.000 0.434 248 L N 0.661 121.685 121.223 -0.332 0.000 2.083 248 L HA -0.046 4.292 4.340 -0.004 0.000 0.209 248 L C 2.379 178.890 176.870 -0.598 0.000 1.083 248 L CA 0.947 55.530 54.840 -0.428 0.000 0.752 248 L CB -0.315 41.532 42.059 -0.352 0.000 0.899 248 L HN 0.244 nan 8.230 nan 0.000 0.433 249 L N -0.520 120.396 121.223 -0.511 0.000 2.017 249 L HA -0.244 4.094 4.340 -0.004 0.000 0.208 249 L C 2.376 179.095 176.870 -0.253 0.000 1.073 249 L CA 1.908 56.523 54.840 -0.375 0.000 0.745 249 L CB -0.496 41.253 42.059 -0.517 0.000 0.894 249 L HN 0.192 nan 8.230 nan 0.000 0.432 250 M N -0.800 118.637 119.600 -0.272 0.000 2.296 250 M HA -0.121 4.357 4.480 -0.004 0.000 0.265 250 M C 2.217 178.428 176.300 -0.148 0.000 1.064 250 M CA 1.100 56.293 55.300 -0.178 0.000 1.109 250 M CB -0.958 31.546 32.600 -0.160 0.000 1.396 250 M HN 0.267 nan 8.290 nan 0.000 0.430 251 I N -0.697 119.754 120.570 -0.199 0.000 2.252 251 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 251 I C 2.272 178.361 176.117 -0.047 0.000 1.102 251 I CA 1.500 62.707 61.300 -0.155 0.000 1.385 251 I CB -1.427 36.447 38.000 -0.211 0.000 1.064 251 I HN 0.410 nan 8.210 nan 0.000 0.414 252 H N 0.278 119.285 119.070 -0.104 0.000 2.319 252 H HA -0.124 4.429 4.556 -0.006 0.000 0.299 252 H C 2.376 177.636 175.328 -0.114 0.000 1.092 252 H CA 0.956 56.954 56.048 -0.083 0.000 1.302 252 H CB 0.082 29.799 29.762 -0.075 0.000 1.373 252 H HN 0.215 nan 8.280 nan 0.000 0.497 253 L N 0.440 121.663 121.223 -0.001 0.000 2.141 253 L HA -0.149 4.188 4.340 -0.004 0.000 0.209 253 L C 2.791 179.598 176.870 -0.105 0.000 1.094 253 L CA 1.031 55.818 54.840 -0.088 0.000 0.763 253 L CB -0.361 41.646 42.059 -0.088 0.000 0.908 253 L HN 0.365 nan 8.230 nan 0.000 0.437 254 S N 0.046 115.698 115.700 -0.080 0.000 2.382 254 S HA -0.270 4.198 4.470 -0.004 0.000 0.228 254 S C 2.025 176.576 174.600 -0.081 0.000 1.027 254 S CA 1.372 59.524 58.200 -0.081 0.000 0.991 254 S CB -0.289 62.865 63.200 -0.076 0.000 0.823 254 S HN 0.402 nan 8.310 nan 0.000 0.469 255 K N 0.655 121.020 120.400 -0.059 0.000 2.097 255 K HA 0.015 4.332 4.320 -0.004 0.000 0.205 255 K C 2.385 178.933 176.600 -0.087 0.000 1.050 255 K CA 1.296 57.563 56.287 -0.033 0.000 0.938 255 K CB -0.291 32.233 32.500 0.040 0.000 0.718 255 K HN 0.522 nan 8.250 nan 0.000 0.442 256 M N 0.244 119.702 119.600 -0.237 0.000 2.175 256 M HA -0.102 4.375 4.480 -0.004 0.000 0.264 256 M C 2.018 178.172 176.300 -0.244 0.000 1.063 256 M CA 1.584 56.594 55.300 -0.483 0.000 1.119 256 M CB -0.097 32.094 32.600 -0.682 0.000 1.377 256 M HN 0.262 nan 8.290 nan 0.000 0.415 257 A N 0.204 122.919 122.820 -0.176 0.000 1.877 257 A HA -0.242 4.076 4.320 -0.004 0.000 0.216 257 A C 1.828 179.335 177.584 -0.129 0.000 1.186 257 A CA 2.169 54.130 52.037 -0.128 0.000 0.620 257 A CB -0.911 18.027 19.000 -0.102 0.000 0.822 257 A HN 0.639 nan 8.150 nan 0.000 0.443 258 E N 0.516 120.639 120.200 -0.129 0.000 2.049 258 E HA -0.231 4.116 4.350 -0.004 0.000 0.198 258 E C 1.514 177.979 176.600 -0.224 0.000 1.007 258 E CA 1.921 58.234 56.400 -0.145 0.000 0.809 258 E CB -0.291 29.341 29.700 -0.114 0.000 0.749 258 E HN 0.547 nan 8.360 nan 0.000 0.450 259 D N 0.104 120.361 120.400 -0.239 0.000 2.103 259 D HA -0.190 4.447 4.640 -0.004 0.000 0.190 259 D C 2.109 178.054 176.300 -0.593 0.000 0.997 259 D CA 1.518 55.231 54.000 -0.479 0.000 0.833 259 D CB -0.440 40.255 40.800 -0.175 0.000 0.961 259 D HN 0.273 nan 8.370 nan 0.000 0.447 260 L N 0.428 121.504 121.223 -0.246 0.000 2.191 260 L HA -0.107 4.230 4.340 -0.004 0.000 0.212 260 L C 2.535 179.359 176.870 -0.076 0.000 1.103 260 L CA 0.446 55.242 54.840 -0.074 0.000 0.769 260 L CB -0.271 41.808 42.059 0.033 0.000 0.908 260 L HN 0.044 nan 8.230 nan 0.000 0.438 261 I N -0.187 120.303 120.570 -0.133 0.000 2.233 261 I HA -0.272 3.895 4.170 -0.004 0.000 0.243 261 I C 2.409 178.426 176.117 -0.166 0.000 1.093 261 I CA 1.393 62.626 61.300 -0.112 0.000 1.380 261 I CB -0.096 37.838 38.000 -0.111 0.000 1.067 261 I HN 0.151 nan 8.210 nan 0.000 0.413 262 I N -0.238 120.158 120.570 -0.289 0.000 2.252 262 I HA -0.299 3.869 4.170 -0.004 0.000 0.245 262 I C 2.309 178.115 176.117 -0.519 0.000 1.102 262 I CA 1.287 62.302 61.300 -0.475 0.000 1.385 262 I CB -0.385 37.242 38.000 -0.622 0.000 1.064 262 I HN 0.201 nan 8.210 nan 0.000 0.414 263 Y N 0.775 120.798 120.300 -0.462 0.000 2.421 263 Y HA -0.101 4.446 4.550 -0.005 0.000 0.292 263 Y C 2.743 178.580 175.900 -0.105 0.000 1.136 263 Y CA 0.710 58.645 58.100 -0.274 0.000 1.255 263 Y CB -1.019 37.462 38.460 0.034 0.000 0.991 263 Y HN 0.266 nan 8.280 nan 0.000 0.552 264 S N -1.178 114.560 115.700 0.063 0.000 2.597 264 S HA 0.065 4.532 4.470 -0.004 0.000 0.224 264 S C 0.737 175.349 174.600 0.021 0.000 0.955 264 S CA -0.220 58.014 58.200 0.057 0.000 0.933 264 S CB -1.043 62.191 63.200 0.056 0.000 0.788 264 S HN 0.303 nan 8.310 nan 0.000 0.488 265 T N -0.621 113.929 114.554 -0.006 0.000 2.868 265 T HA 0.382 4.729 4.350 -0.004 0.000 0.292 265 T C 1.207 175.933 174.700 0.044 0.000 1.028 265 T CA -0.247 61.861 62.100 0.012 0.000 1.059 265 T CB 1.103 69.979 68.868 0.012 0.000 0.991 265 T HN 0.075 nan 8.240 nan 0.000 0.531 266 S N 1.175 116.896 115.700 0.034 0.000 2.370 266 S HA -0.135 4.333 4.470 -0.004 0.000 0.226 266 S C 1.950 176.565 174.600 0.024 0.000 1.033 266 S CA 1.458 59.674 58.200 0.026 0.000 1.011 266 S CB -0.501 62.708 63.200 0.016 0.000 0.852 266 S HN 0.842 nan 8.310 nan 0.000 0.457 267 E N 0.688 120.917 120.200 0.047 0.000 2.070 267 E HA -0.107 4.241 4.350 -0.004 0.000 0.197 267 E C 1.602 178.163 176.600 -0.066 0.000 1.004 267 E CA 1.341 57.756 56.400 0.025 0.000 0.805 267 E CB -0.294 29.464 29.700 0.098 0.000 0.744 267 E HN 0.503 nan 8.360 nan 0.000 0.451 268 F N -0.953 118.846 119.950 -0.251 0.000 2.147 268 F HA 0.211 4.736 4.527 -0.004 0.000 0.291 268 F C 1.925 177.462 175.800 -0.438 0.000 1.093 268 F CA 1.130 58.808 58.000 -0.536 0.000 1.263 268 F CB -0.518 38.042 39.000 -0.733 0.000 1.036 268 F HN 0.157 nan 8.300 nan 0.000 0.481 269 G N -0.276 108.512 108.800 -0.019 0.000 2.225 269 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.267 269 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.267 269 G C 0.829 175.840 174.900 0.185 0.000 1.024 269 G CA 0.452 45.585 45.100 0.055 0.000 0.784 269 G HN 0.228 nan 8.290 nan 0.000 0.507 270 F N -0.709 119.246 119.950 0.009 0.000 2.367 270 F HA 0.362 4.887 4.527 -0.004 0.000 0.298 270 F C 1.555 177.268 175.800 -0.146 0.000 1.094 270 F CA 1.029 58.961 58.000 -0.114 0.000 1.409 270 F CB -0.329 38.553 39.000 -0.197 0.000 1.064 270 F HN 0.484 nan 8.300 nan 0.000 0.528 271 L N -4.076 117.231 121.223 0.139 0.000 2.765 271 L HA 0.762 5.099 4.340 -0.004 0.000 0.263 271 L C -0.849 176.067 176.870 0.077 0.000 1.068 271 L CA -0.777 54.100 54.840 0.061 0.000 0.903 271 L CB 1.852 43.951 42.059 0.066 0.000 1.512 271 L HN -0.374 nan 8.230 nan 0.000 0.404 272 T N -0.418 114.176 114.554 0.066 0.000 2.952 272 T HA 0.528 4.876 4.350 -0.004 0.000 0.305 272 T C -1.341 173.409 174.700 0.083 0.000 1.064 272 T CA -0.496 61.644 62.100 0.067 0.000 1.008 272 T CB 1.689 70.587 68.868 0.050 0.000 1.078 272 T HN 0.664 nan 8.240 nan 0.000 0.459 273 D N 1.365 121.819 120.400 0.090 0.000 2.358 273 D HA 0.329 4.967 4.640 -0.004 0.000 0.244 273 D C 0.439 176.816 176.300 0.127 0.000 1.163 273 D CA -0.095 53.975 54.000 0.117 0.000 0.945 273 D CB 1.074 41.949 40.800 0.124 0.000 1.152 273 D HN 0.412 nan 8.370 nan 0.000 0.451 274 S N -0.356 115.455 115.700 0.185 0.000 2.592 274 S HA 0.015 4.482 4.470 -0.004 0.000 0.271 274 S C 0.546 175.216 174.600 0.115 0.000 1.326 274 S CA -0.422 57.877 58.200 0.165 0.000 1.024 274 S CB 0.546 63.899 63.200 0.255 0.000 0.921 274 S HN 0.214 nan 8.310 nan 0.000 0.527 275 D N 2.761 123.189 120.400 0.047 0.000 2.263 275 D HA -0.009 4.629 4.640 -0.004 0.000 0.208 275 D C 1.846 178.109 176.300 -0.062 0.000 0.971 275 D CA 1.349 55.351 54.000 0.004 0.000 0.867 275 D CB -0.100 40.695 40.800 -0.007 0.000 0.929 275 D HN 0.596 nan 8.370 nan 0.000 0.492 276 A N -0.448 122.287 122.820 -0.142 0.000 2.119 276 A HA -0.009 4.308 4.320 -0.004 0.000 0.217 276 A C 0.900 178.089 177.584 -0.658 0.000 1.153 276 A CA 0.679 52.465 52.037 -0.419 0.000 0.692 276 A CB -0.182 18.469 19.000 -0.582 0.000 0.799 276 A HN 0.204 nan 8.150 nan 0.000 0.458 277 F N -0.162 119.796 119.950 0.014 0.000 2.764 277 F HA 0.268 4.793 4.527 -0.003 0.000 0.310 277 F C 0.773 176.579 175.800 0.010 0.000 1.124 277 F CA 0.136 58.143 58.000 0.011 0.000 1.252 277 F CB 0.335 39.344 39.000 0.015 0.000 1.010 277 F HN 0.170 nan 8.300 nan 0.000 0.518 278 S N -2.071 113.692 115.700 0.105 0.000 2.671 278 S HA 0.781 5.249 4.470 -0.004 0.000 0.277 278 S C -0.623 173.995 174.600 0.030 0.000 1.165 278 S CA -0.704 57.541 58.200 0.074 0.000 0.822 278 S CB 2.451 65.697 63.200 0.077 0.000 1.150 278 S HN -0.158 nan 8.310 nan 0.000 0.479 279 T N 0.483 115.052 114.554 0.025 0.000 2.876 279 T HA 0.805 5.153 4.350 -0.004 0.000 0.289 279 T C 0.328 175.035 174.700 0.012 0.000 1.014 279 T CA -0.214 61.893 62.100 0.012 0.000 0.986 279 T CB 1.462 70.336 68.868 0.010 0.000 1.021 279 T HN 1.045 nan 8.240 nan 0.000 0.458 280 G N 0.649 109.453 108.800 0.007 0.000 3.212 280 G HA2 0.739 4.697 3.960 -0.004 0.000 0.188 280 G HA3 0.739 4.697 3.960 -0.004 0.000 0.188 280 G C -1.040 173.863 174.900 0.005 0.000 1.254 280 G CA -0.598 44.506 45.100 0.008 0.000 0.957 280 G HN 0.756 nan 8.290 nan 0.000 0.596 281 S N -1.842 113.860 115.700 0.004 0.000 2.562 281 S HA 0.408 4.875 4.470 -0.004 0.000 0.274 281 S C 0.979 175.580 174.600 0.003 0.000 1.160 281 S CA 0.338 58.539 58.200 0.003 0.000 0.933 281 S CB 1.365 64.567 63.200 0.003 0.000 1.100 281 S HN 1.122 nan 8.310 nan 0.000 0.468 282 S N 4.015 119.716 115.700 0.001 0.000 2.419 282 S HA -0.072 4.395 4.470 -0.004 0.000 0.233 282 S C 1.615 176.216 174.600 0.002 0.000 1.016 282 S CA 0.702 58.903 58.200 0.001 0.000 0.974 282 S CB -0.355 62.845 63.200 0.000 0.000 0.786 282 S HN 0.570 nan 8.310 nan 0.000 0.492 283 L N 1.404 122.628 121.223 0.002 0.000 2.217 283 L HA 0.314 4.651 4.340 -0.004 0.000 0.211 283 L C 1.212 178.083 176.870 0.002 0.000 1.107 283 L CA 1.341 56.182 54.840 0.002 0.000 0.783 283 L CB -0.635 41.425 42.059 0.002 0.000 0.919 283 L HN 0.637 nan 8.230 nan 0.000 0.442 284 M N -3.012 116.590 119.600 0.003 0.000 2.483 284 M HA 0.314 4.791 4.480 -0.004 0.000 0.251 284 M C -2.233 174.070 176.300 0.005 0.000 1.157 284 M CA -1.072 54.230 55.300 0.004 0.000 0.837 284 M CB 1.101 33.704 32.600 0.004 0.000 2.535 284 M HN -0.277 nan 8.290 nan 0.000 0.374 285 P HA -0.258 nan 4.420 nan 0.000 0.218 285 P C 1.127 178.432 177.300 0.009 0.000 1.146 285 P CA 1.870 64.974 63.100 0.007 0.000 0.813 285 P CB 0.023 31.727 31.700 0.006 0.000 0.778 286 Q N 0.445 120.250 119.800 0.009 0.000 2.181 286 Q HA -0.120 4.218 4.340 -0.004 0.000 0.205 286 Q C 1.339 177.346 176.000 0.012 0.000 0.980 286 Q CA 0.944 56.753 55.803 0.010 0.000 0.862 286 Q CB -0.645 28.098 28.738 0.009 0.000 0.905 286 Q HN 0.163 nan 8.270 nan 0.000 0.429 287 K N 1.616 122.023 120.400 0.010 0.000 2.315 287 K HA 0.087 4.404 4.320 -0.004 0.000 0.291 287 K C -1.111 175.497 176.600 0.013 0.000 1.074 287 K CA -0.189 56.105 56.287 0.011 0.000 0.936 287 K CB 0.435 32.940 32.500 0.008 0.000 1.049 287 K HN -0.149 nan 8.250 nan 0.000 0.471 288 K N 4.242 124.653 120.400 0.017 0.000 2.404 288 K HA 0.205 4.522 4.320 -0.004 0.000 0.257 288 K C -1.012 175.602 176.600 0.023 0.000 1.026 288 K CA -0.616 55.684 56.287 0.023 0.000 0.951 288 K CB 0.478 32.996 32.500 0.030 0.000 1.203 288 K HN 0.469 nan 8.250 nan 0.000 0.446 289 N N 5.405 124.117 118.700 0.020 0.000 2.470 289 N HA 0.108 4.846 4.740 -0.004 0.000 0.268 289 N C -2.281 173.245 175.510 0.027 0.000 1.136 289 N CA -1.558 51.502 53.050 0.018 0.000 0.961 289 N CB 1.008 39.502 38.487 0.013 0.000 1.067 289 N HN 0.428 nan 8.380 nan 0.000 0.468 290 P HA 0.118 nan 4.420 nan 0.000 0.225 290 P C -0.312 177.007 177.300 0.031 0.000 1.768 290 P CA -0.163 62.956 63.100 0.031 0.000 0.943 290 P CB 0.146 31.853 31.700 0.012 0.000 1.936 291 D N 1.039 121.463 120.400 0.040 0.000 2.126 291 D HA -0.210 4.427 4.640 -0.004 0.000 0.190 291 D C 2.251 178.579 176.300 0.048 0.000 1.001 291 D CA 2.387 56.410 54.000 0.038 0.000 0.841 291 D CB -0.452 40.373 40.800 0.041 0.000 0.949 291 D HN 0.293 nan 8.370 nan 0.000 0.446 292 S N 0.305 116.057 115.700 0.086 0.000 2.368 292 S HA -0.218 4.250 4.470 -0.004 0.000 0.226 292 S C 2.178 176.791 174.600 0.021 0.000 1.044 292 S CA 1.046 59.302 58.200 0.093 0.000 1.062 292 S CB -0.916 62.382 63.200 0.164 0.000 0.931 292 S HN 0.293 nan 8.310 nan 0.000 0.440 293 L N 1.323 122.548 121.223 0.004 0.000 2.056 293 L HA -0.069 4.269 4.340 -0.004 0.000 0.207 293 L C 2.989 179.841 176.870 -0.031 0.000 1.078 293 L CA 1.694 56.516 54.840 -0.030 0.000 0.749 293 L CB -0.703 41.335 42.059 -0.035 0.000 0.901 293 L HN 0.413 nan 8.230 nan 0.000 0.433 294 E N 0.222 120.412 120.200 -0.017 0.000 2.106 294 E HA -0.190 4.158 4.350 -0.004 0.000 0.192 294 E C 2.357 178.948 176.600 -0.015 0.000 0.984 294 E CA 0.927 57.315 56.400 -0.019 0.000 0.806 294 E CB -0.075 29.618 29.700 -0.011 0.000 0.750 294 E HN 0.460 nan 8.360 nan 0.000 0.458 295 L N 0.609 121.830 121.223 -0.004 0.000 2.056 295 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 295 L C 2.412 179.274 176.870 -0.014 0.000 1.078 295 L CA 0.883 55.721 54.840 -0.002 0.000 0.749 295 L CB -0.275 41.792 42.059 0.014 0.000 0.901 295 L HN 0.155 nan 8.230 nan 0.000 0.433 296 I N -0.525 120.030 120.570 -0.024 0.000 2.226 296 I HA -0.300 3.867 4.170 -0.004 0.000 0.245 296 I C 2.831 178.918 176.117 -0.049 0.000 1.100 296 I CA 1.175 62.450 61.300 -0.042 0.000 1.374 296 I CB -0.326 37.638 38.000 -0.060 0.000 1.057 296 I HN 0.244 nan 8.210 nan 0.000 0.413 297 R N 1.098 121.568 120.500 -0.049 0.000 2.081 297 R HA -0.181 4.156 4.340 -0.004 0.000 0.235 297 R C 2.537 178.812 176.300 -0.041 0.000 1.131 297 R CA 1.994 58.062 56.100 -0.053 0.000 0.960 297 R CB -0.149 30.118 30.300 -0.054 0.000 0.856 297 R HN 0.462 nan 8.270 nan 0.000 0.436 298 S N 0.339 116.021 115.700 -0.030 0.000 2.402 298 S HA -0.052 4.415 4.470 -0.004 0.000 0.229 298 S C 1.582 176.173 174.600 -0.015 0.000 1.021 298 S CA 0.655 58.844 58.200 -0.019 0.000 0.974 298 S CB -0.034 63.158 63.200 -0.012 0.000 0.800 298 S HN 0.201 nan 8.310 nan 0.000 0.484 299 K N 1.920 122.307 120.400 -0.021 0.000 2.360 299 K HA 0.221 4.539 4.320 -0.004 0.000 0.201 299 K C 2.225 178.809 176.600 -0.025 0.000 1.046 299 K CA 0.961 57.236 56.287 -0.020 0.000 0.945 299 K CB -1.015 31.470 32.500 -0.025 0.000 0.750 299 K HN 0.546 nan 8.250 nan 0.000 0.464 300 A N 1.073 123.872 122.820 -0.034 0.000 1.902 300 A HA -0.074 4.243 4.320 -0.004 0.000 0.217 300 A C 2.483 180.076 177.584 0.016 0.000 1.181 300 A CA 2.000 54.012 52.037 -0.041 0.000 0.623 300 A CB -0.977 17.983 19.000 -0.068 0.000 0.818 300 A HN 0.360 nan 8.150 nan 0.000 0.443 301 G N -0.790 108.030 108.800 0.033 0.000 2.402 301 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.216 301 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.216 301 G C 1.732 176.690 174.900 0.096 0.000 1.162 301 G CA 0.960 46.124 45.100 0.106 0.000 0.777 301 G HN 0.547 nan 8.290 nan 0.000 0.539 302 R N -0.016 120.504 120.500 0.033 0.000 2.083 302 R HA -0.081 4.257 4.340 -0.004 0.000 0.237 302 R C 2.605 178.900 176.300 -0.008 0.000 1.137 302 R CA 1.789 57.892 56.100 0.004 0.000 0.951 302 R CB -0.459 29.840 30.300 -0.003 0.000 0.851 302 R HN 0.257 nan 8.270 nan 0.000 0.434 303 V N 0.924 120.836 119.914 -0.003 0.000 2.358 303 V HA -0.229 3.888 4.120 -0.004 0.000 0.246 303 V C 2.095 178.188 176.094 -0.003 0.000 1.047 303 V CA 1.813 64.095 62.300 -0.030 0.000 1.035 303 V CB -0.764 31.016 31.823 -0.072 0.000 0.658 303 V HN 0.343 nan 8.190 nan 0.000 0.452 304 F N 2.435 122.324 119.950 -0.101 0.000 2.126 304 F HA -0.084 4.440 4.527 -0.005 0.000 0.299 304 F C 2.180 177.935 175.800 -0.075 0.000 1.096 304 F CA 1.533 59.477 58.000 -0.094 0.000 1.255 304 F CB -1.104 37.846 39.000 -0.084 0.000 0.997 304 F HN 0.141 nan 8.300 nan 0.000 0.479 305 G N 0.763 109.391 108.800 -0.286 0.000 2.469 305 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.220 305 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.220 305 G C 1.829 176.553 174.900 -0.292 0.000 1.136 305 G CA 0.718 45.600 45.100 -0.363 0.000 0.759 305 G HN 0.224 nan 8.290 nan 0.000 0.562 306 R N -0.278 120.110 120.500 -0.187 0.000 2.092 306 R HA 0.051 4.389 4.340 -0.004 0.000 0.231 306 R C 2.456 178.661 176.300 -0.157 0.000 1.119 306 R CA 0.760 56.776 56.100 -0.141 0.000 0.970 306 R CB -1.243 29.007 30.300 -0.083 0.000 0.864 306 R HN 0.466 nan 8.270 nan 0.000 0.440 307 L N 0.852 121.971 121.223 -0.173 0.000 2.056 307 L HA -0.006 4.332 4.340 -0.004 0.000 0.207 307 L C 2.155 178.912 176.870 -0.188 0.000 1.078 307 L CA 2.030 56.787 54.840 -0.137 0.000 0.749 307 L CB -0.792 41.232 42.059 -0.057 0.000 0.901 307 L HN 0.137 nan 8.230 nan 0.000 0.433 308 A N -0.732 121.875 122.820 -0.355 0.000 1.902 308 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 308 A C 2.499 179.950 177.584 -0.222 0.000 1.181 308 A CA 2.105 53.934 52.037 -0.347 0.000 0.623 308 A CB -1.158 17.480 19.000 -0.603 0.000 0.818 308 A HN 0.688 nan 8.150 nan 0.000 0.443 309 S N 0.287 115.860 115.700 -0.212 0.000 2.348 309 S HA -0.148 4.319 4.470 -0.004 0.000 0.221 309 S C 1.791 176.316 174.600 -0.124 0.000 1.033 309 S CA 1.529 59.637 58.200 -0.153 0.000 1.010 309 S CB -0.633 62.481 63.200 -0.143 0.000 0.891 309 S HN 0.321 nan 8.310 nan 0.000 0.442 310 I N 2.170 122.667 120.570 -0.121 0.000 2.361 310 I HA -0.047 4.121 4.170 -0.004 0.000 0.251 310 I C 2.441 178.501 176.117 -0.095 0.000 1.133 310 I CA 0.823 62.059 61.300 -0.107 0.000 1.413 310 I CB -1.543 36.394 38.000 -0.105 0.000 1.073 310 I HN 0.336 nan 8.210 nan 0.000 0.424 311 L N -0.391 120.777 121.223 -0.091 0.000 2.093 311 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 311 L C 2.627 179.457 176.870 -0.067 0.000 1.085 311 L CA 1.198 55.995 54.840 -0.071 0.000 0.755 311 L CB -0.341 41.681 42.059 -0.061 0.000 0.904 311 L HN 0.225 nan 8.230 nan 0.000 0.435 312 M N -0.874 118.679 119.600 -0.078 0.000 2.254 312 M HA -0.131 4.346 4.480 -0.004 0.000 0.265 312 M C 2.033 178.293 176.300 -0.068 0.000 1.066 312 M CA 1.292 56.551 55.300 -0.069 0.000 1.123 312 M CB 0.146 32.701 32.600 -0.075 0.000 1.388 312 M HN -0.023 nan 8.290 nan 0.000 0.425 313 V N 0.988 120.856 119.914 -0.078 0.000 2.295 313 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 313 V C 2.261 178.310 176.094 -0.076 0.000 1.049 313 V CA 1.739 63.991 62.300 -0.079 0.000 1.024 313 V CB -0.644 31.125 31.823 -0.089 0.000 0.648 313 V HN 0.540 nan 8.190 nan 0.000 0.447 314 L N -0.555 120.624 121.223 -0.073 0.000 2.217 314 L HA -0.002 4.335 4.340 -0.004 0.000 0.211 314 L C 1.526 178.365 176.870 -0.052 0.000 1.107 314 L CA 0.571 55.371 54.840 -0.066 0.000 0.783 314 L CB -0.343 41.678 42.059 -0.064 0.000 0.919 314 L HN 0.168 nan 8.230 nan 0.000 0.442 315 K N 1.463 121.834 120.400 -0.048 0.000 2.472 315 K HA -0.020 4.297 4.320 -0.004 0.000 0.280 315 K C 0.960 177.538 176.600 -0.037 0.000 1.028 315 K CA 0.995 57.260 56.287 -0.038 0.000 1.045 315 K CB 0.381 32.859 32.500 -0.035 0.000 0.902 315 K HN 0.292 nan 8.250 nan 0.000 0.478 316 G N 3.670 112.452 108.800 -0.030 0.000 2.166 316 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.260 316 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.260 316 G C 0.243 175.123 174.900 -0.033 0.000 0.986 316 G CA 0.372 45.455 45.100 -0.028 0.000 0.683 316 G HN 0.553 nan 8.290 nan 0.000 0.527 317 L N 2.054 123.253 121.223 -0.040 0.000 2.367 317 L HA 0.360 4.698 4.340 -0.004 0.000 0.275 317 L C -0.535 176.312 176.870 -0.037 0.000 1.129 317 L CA -1.523 53.288 54.840 -0.048 0.000 0.839 317 L CB 0.575 42.595 42.059 -0.065 0.000 1.133 317 L HN 0.126 nan 8.230 nan 0.000 0.453 318 P HA 0.236 nan 4.420 nan 0.000 0.279 318 P C -0.770 176.518 177.300 -0.020 0.000 1.276 318 P CA -0.588 62.499 63.100 -0.023 0.000 0.801 318 P CB 0.971 32.660 31.700 -0.019 0.000 1.127 319 S N -0.524 115.173 115.700 -0.006 0.000 2.592 319 S HA 0.280 4.748 4.470 -0.004 0.000 0.271 319 S C 0.964 175.571 174.600 0.012 0.000 1.326 319 S CA -0.241 57.963 58.200 0.006 0.000 1.024 319 S CB 0.725 63.932 63.200 0.012 0.000 0.921 319 S HN 0.531 nan 8.310 nan 0.000 0.527 320 T N 0.352 114.925 114.554 0.032 0.000 3.391 320 T HA 0.148 4.495 4.350 -0.004 0.000 0.233 320 T C -0.317 174.430 174.700 0.078 0.000 0.960 320 T CA 0.189 62.321 62.100 0.055 0.000 1.342 320 T CB -0.335 68.576 68.868 0.072 0.000 1.124 320 T HN 0.582 nan 8.240 nan 0.000 0.396 321 Y N 2.755 123.053 120.300 -0.003 0.000 2.310 321 Y HA 0.557 5.104 4.550 -0.005 0.000 0.326 321 Y C -0.711 175.186 175.900 -0.006 0.000 1.151 321 Y CA -1.121 56.977 58.100 -0.004 0.000 1.195 321 Y CB 0.508 38.965 38.460 -0.005 0.000 1.210 321 Y HN 0.218 nan 8.280 nan 0.000 0.483 322 N N 3.390 121.526 118.700 -0.940 0.000 2.396 322 N HA 0.264 5.001 4.740 -0.004 0.000 0.275 322 N C -0.133 174.859 175.510 -0.863 0.000 1.218 322 N CA -0.925 51.750 53.050 -0.625 0.000 0.812 322 N CB 1.608 39.908 38.487 -0.311 0.000 1.592 322 N HN 0.361 nan 8.380 nan 0.000 0.480 323 K N 0.562 120.718 120.400 -0.407 0.000 2.280 323 K HA -0.082 4.236 4.320 -0.004 0.000 0.202 323 K C 0.036 176.533 176.600 -0.172 0.000 1.047 323 K CA 1.163 57.321 56.287 -0.215 0.000 0.942 323 K CB -0.203 32.261 32.500 -0.060 0.000 0.739 323 K HN 0.580 nan 8.250 nan 0.000 0.457 324 D N 0.706 120.992 120.400 -0.190 0.000 2.158 324 D HA -0.181 4.456 4.640 -0.004 0.000 0.197 324 D C 1.466 177.691 176.300 -0.125 0.000 0.995 324 D CA 0.677 54.596 54.000 -0.134 0.000 0.846 324 D CB -0.080 40.642 40.800 -0.130 0.000 0.941 324 D HN -0.008 nan 8.370 nan 0.000 0.456 325 L N 0.779 121.900 121.223 -0.170 0.000 2.349 325 L HA -0.149 4.189 4.340 -0.004 0.000 0.220 325 L C 1.914 178.764 176.870 -0.034 0.000 1.130 325 L CA 1.371 56.150 54.840 -0.102 0.000 0.791 325 L CB -0.971 41.034 42.059 -0.090 0.000 0.918 325 L HN 0.190 nan 8.230 nan 0.000 0.444 326 Q N -0.770 119.022 119.800 -0.013 0.000 2.500 326 Q HA -0.150 4.188 4.340 -0.004 0.000 0.213 326 Q C 1.450 177.443 176.000 -0.013 0.000 0.974 326 Q CA 0.429 56.248 55.803 0.027 0.000 0.918 326 Q CB 0.020 28.794 28.738 0.059 0.000 0.980 326 Q HN 0.497 nan 8.270 nan 0.000 0.505 327 E N 1.105 121.271 120.200 -0.057 0.000 2.418 327 E HA -0.143 4.205 4.350 -0.004 0.000 0.197 327 E C 1.315 177.833 176.600 -0.136 0.000 1.026 327 E CA 0.892 57.234 56.400 -0.096 0.000 0.862 327 E CB 0.056 29.698 29.700 -0.096 0.000 0.799 327 E HN 0.554 nan 8.360 nan 0.000 0.518 328 D N 1.270 121.594 120.400 -0.126 0.000 2.097 328 D HA -0.206 4.432 4.640 -0.004 0.000 0.195 328 D C 1.583 177.734 176.300 -0.249 0.000 0.989 328 D CA 1.164 55.069 54.000 -0.158 0.000 0.827 328 D CB -0.422 40.295 40.800 -0.138 0.000 0.966 328 D HN 0.073 nan 8.370 nan 0.000 0.456 329 K N 0.477 120.682 120.400 -0.325 0.000 2.001 329 K HA -0.180 4.138 4.320 -0.004 0.000 0.214 329 K C 2.360 178.431 176.600 -0.882 0.000 1.050 329 K CA 1.777 57.624 56.287 -0.732 0.000 0.934 329 K CB -0.238 31.947 32.500 -0.525 0.000 0.718 329 K HN 0.279 nan 8.250 nan 0.000 0.443 330 E N 0.346 120.207 120.200 -0.565 0.000 2.160 330 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 330 E C 2.010 178.487 176.600 -0.205 0.000 0.991 330 E CA 1.043 57.194 56.400 -0.415 0.000 0.810 330 E CB -0.116 29.297 29.700 -0.479 0.000 0.742 330 E HN 0.378 nan 8.360 nan 0.000 0.466 331 A N 1.083 123.790 122.820 -0.189 0.000 1.841 331 A HA -0.151 4.166 4.320 -0.004 0.000 0.214 331 A C 2.564 180.169 177.584 0.034 0.000 1.195 331 A CA 1.662 53.652 52.037 -0.077 0.000 0.611 331 A CB -0.982 17.968 19.000 -0.084 0.000 0.835 331 A HN 0.243 nan 8.150 nan 0.000 0.443 332 V N -3.439 116.491 119.914 0.027 0.000 2.515 332 V HA -0.160 3.957 4.120 -0.004 0.000 0.250 332 V C 2.200 178.527 176.094 0.389 0.000 1.058 332 V CA 1.937 64.389 62.300 0.253 0.000 1.064 332 V CB -1.222 30.707 31.823 0.177 0.000 0.675 332 V HN 0.317 nan 8.190 nan 0.000 0.461 333 F N 1.752 121.790 119.950 0.146 0.000 2.134 333 F HA -0.002 4.522 4.527 -0.005 0.000 0.299 333 F C 2.332 178.217 175.800 0.142 0.000 1.097 333 F CA 1.634 59.717 58.000 0.138 0.000 1.264 333 F CB -1.260 37.743 39.000 0.005 0.000 1.001 333 F HN 0.361 nan 8.300 nan 0.000 0.479 334 D N 0.118 120.686 120.400 0.280 0.000 2.117 334 D HA -0.123 4.514 4.640 -0.004 0.000 0.198 334 D C 2.191 178.591 176.300 0.166 0.000 0.982 334 D CA 0.964 55.065 54.000 0.168 0.000 0.828 334 D CB -0.019 40.828 40.800 0.078 0.000 0.967 334 D HN 0.041 nan 8.370 nan 0.000 0.464 335 V N -0.237 119.799 119.914 0.202 0.000 2.453 335 V HA -0.155 3.962 4.120 -0.004 0.000 0.247 335 V C 2.612 178.881 176.094 0.291 0.000 1.048 335 V CA 1.004 63.412 62.300 0.181 0.000 1.049 335 V CB -0.212 31.681 31.823 0.117 0.000 0.672 335 V HN 0.127 nan 8.190 nan 0.000 0.457 336 V N 0.394 120.573 119.914 0.442 0.000 2.295 336 V HA -0.268 3.849 4.120 -0.004 0.000 0.246 336 V C 2.303 178.547 176.094 0.250 0.000 1.049 336 V CA 2.325 64.870 62.300 0.407 0.000 1.024 336 V CB -0.666 31.390 31.823 0.387 0.000 0.648 336 V HN 0.563 nan 8.190 nan 0.000 0.447 337 D N -0.420 120.110 120.400 0.217 0.000 2.144 337 D HA -0.124 4.513 4.640 -0.004 0.000 0.199 337 D C 2.261 178.619 176.300 0.095 0.000 0.984 337 D CA 1.739 55.821 54.000 0.137 0.000 0.834 337 D CB -0.397 40.475 40.800 0.120 0.000 0.955 337 D HN 0.398 nan 8.370 nan 0.000 0.465 338 T N 1.247 115.859 114.554 0.096 0.000 2.737 338 T HA -0.038 4.310 4.350 -0.004 0.000 0.265 338 T C 2.217 176.941 174.700 0.039 0.000 1.038 338 T CA 0.494 62.626 62.100 0.053 0.000 1.144 338 T CB -0.223 68.667 68.868 0.038 0.000 0.866 338 T HN 0.107 nan 8.240 nan 0.000 0.434 339 L N 0.745 122.008 121.223 0.067 0.000 2.017 339 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 339 L C 2.931 179.828 176.870 0.046 0.000 1.073 339 L CA 1.355 56.230 54.840 0.057 0.000 0.745 339 L CB -1.271 40.857 42.059 0.116 0.000 0.894 339 L HN 0.309 nan 8.230 nan 0.000 0.432 340 T N 0.064 114.658 114.554 0.066 0.000 2.699 340 T HA -0.224 4.124 4.350 -0.004 0.000 0.268 340 T C 1.939 176.563 174.700 -0.126 0.000 1.036 340 T CA 1.536 63.630 62.100 -0.009 0.000 1.147 340 T CB -0.227 68.668 68.868 0.045 0.000 0.862 340 T HN 0.475 nan 8.240 nan 0.000 0.446 341 A N 0.778 123.568 122.820 -0.050 0.000 1.854 341 A HA 0.041 4.358 4.320 -0.004 0.000 0.214 341 A C 2.603 180.158 177.584 -0.049 0.000 1.192 341 A CA 1.070 53.078 52.037 -0.049 0.000 0.611 341 A CB -1.040 17.958 19.000 -0.005 0.000 0.832 341 A HN 0.304 nan 8.150 nan 0.000 0.442 342 V N 0.463 120.357 119.914 -0.032 0.000 2.252 342 V HA -0.328 3.789 4.120 -0.004 0.000 0.249 342 V C 2.629 178.689 176.094 -0.057 0.000 1.056 342 V CA 2.267 64.545 62.300 -0.037 0.000 1.022 342 V CB -0.862 30.941 31.823 -0.035 0.000 0.641 342 V HN 0.578 nan 8.190 nan 0.000 0.445 343 L N -0.712 120.477 121.223 -0.057 0.000 2.043 343 L HA -0.300 4.037 4.340 -0.004 0.000 0.212 343 L C 2.715 179.540 176.870 -0.075 0.000 1.075 343 L CA 1.908 56.719 54.840 -0.048 0.000 0.752 343 L CB -0.632 41.430 42.059 0.005 0.000 0.891 343 L HN 0.423 nan 8.230 nan 0.000 0.432 344 Q N -0.873 118.847 119.800 -0.134 0.000 2.124 344 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 344 Q C 2.319 178.286 176.000 -0.054 0.000 0.977 344 Q CA 1.369 57.109 55.803 -0.104 0.000 0.850 344 Q CB -0.122 28.527 28.738 -0.149 0.000 0.901 344 Q HN 0.382 nan 8.270 nan 0.000 0.429 345 V N 0.845 120.728 119.914 -0.053 0.000 2.427 345 V HA -0.237 3.880 4.120 -0.004 0.000 0.248 345 V C 2.238 178.167 176.094 -0.274 0.000 1.051 345 V CA 1.683 63.933 62.300 -0.084 0.000 1.048 345 V CB -0.886 30.939 31.823 0.004 0.000 0.666 345 V HN 0.370 nan 8.190 nan 0.000 0.456 346 A N -0.061 122.653 122.820 -0.177 0.000 1.877 346 A HA -0.220 4.098 4.320 -0.004 0.000 0.216 346 A C 2.412 179.880 177.584 -0.193 0.000 1.186 346 A CA 2.495 54.422 52.037 -0.183 0.000 0.620 346 A CB -1.019 17.909 19.000 -0.121 0.000 0.822 346 A HN 0.483 nan 8.150 nan 0.000 0.443 347 T N -0.161 114.312 114.554 -0.134 0.000 2.720 347 T HA -0.069 4.279 4.350 -0.004 0.000 0.268 347 T C 1.951 176.565 174.700 -0.143 0.000 1.037 347 T CA 1.517 63.563 62.100 -0.089 0.000 1.144 347 T CB -0.653 68.203 68.868 -0.020 0.000 0.864 347 T HN 0.598 nan 8.240 nan 0.000 0.444 348 G N 0.928 109.576 108.800 -0.254 0.000 2.418 348 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.217 348 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.217 348 G C 1.709 176.220 174.900 -0.647 0.000 1.158 348 G CA 0.829 45.694 45.100 -0.391 0.000 0.771 348 G HN 0.427 nan 8.290 nan 0.000 0.545 349 V N 1.534 120.960 119.914 -0.812 0.000 2.261 349 V HA -0.155 3.962 4.120 -0.004 0.000 0.246 349 V C 2.818 178.820 176.094 -0.154 0.000 1.047 349 V CA 1.323 63.333 62.300 -0.484 0.000 1.015 349 V CB -0.338 31.278 31.823 -0.345 0.000 0.642 349 V HN 0.274 nan 8.190 nan 0.000 0.446 350 I N 1.178 121.680 120.570 -0.112 0.000 2.226 350 I HA -0.195 3.972 4.170 -0.004 0.000 0.245 350 I C 2.744 178.888 176.117 0.045 0.000 1.100 350 I CA 2.266 63.567 61.300 0.001 0.000 1.374 350 I CB -1.536 36.455 38.000 -0.016 0.000 1.057 350 I HN 0.548 nan 8.210 nan 0.000 0.413 351 S N 0.412 116.122 115.700 0.015 0.000 2.368 351 S HA -0.130 4.337 4.470 -0.004 0.000 0.224 351 S C 1.778 176.428 174.600 0.084 0.000 1.029 351 S CA 1.463 59.696 58.200 0.055 0.000 0.988 351 S CB -1.126 62.103 63.200 0.049 0.000 0.838 351 S HN 0.591 nan 8.310 nan 0.000 0.462 352 T N -0.629 113.981 114.554 0.094 0.000 3.206 352 T HA 0.400 4.748 4.350 -0.004 0.000 0.253 352 T C 0.222 174.998 174.700 0.127 0.000 1.042 352 T CA -0.597 61.582 62.100 0.132 0.000 0.931 352 T CB -0.488 68.507 68.868 0.213 0.000 1.029 352 T HN 0.194 nan 8.240 nan 0.000 0.564 353 L N 2.215 123.508 121.223 0.117 0.000 2.456 353 L HA 0.447 4.784 4.340 -0.004 0.000 0.272 353 L C 0.073 177.010 176.870 0.111 0.000 1.189 353 L CA 0.202 55.119 54.840 0.129 0.000 0.846 353 L CB 0.941 43.107 42.059 0.179 0.000 1.111 353 L HN 0.272 nan 8.230 nan 0.000 0.475 354 Q N 3.400 123.251 119.800 0.085 0.000 2.425 354 Q HA 0.461 4.798 4.340 -0.004 0.000 0.254 354 Q C -1.050 174.950 176.000 -0.000 0.000 1.032 354 Q CA -0.300 55.530 55.803 0.046 0.000 0.798 354 Q CB 0.684 29.447 28.738 0.042 0.000 1.210 354 Q HN 0.547 nan 8.270 nan 0.000 0.491 355 I N 1.681 122.216 120.570 -0.058 0.000 2.581 355 I HA 0.214 4.381 4.170 -0.004 0.000 0.288 355 I C 0.065 176.079 176.117 -0.172 0.000 1.047 355 I CA 0.329 61.504 61.300 -0.208 0.000 1.374 355 I CB 1.770 39.532 38.000 -0.397 0.000 1.423 355 I HN 0.539 nan 8.210 nan 0.000 0.549 356 S N 5.541 121.124 115.700 -0.195 0.000 2.577 356 S HA 0.320 4.788 4.470 -0.004 0.000 0.294 356 S C 0.980 175.468 174.600 -0.187 0.000 1.161 356 S CA -0.660 57.462 58.200 -0.130 0.000 1.143 356 S CB 0.069 63.239 63.200 -0.050 0.000 0.991 356 S HN 0.597 nan 8.310 nan 0.000 0.475 357 K N 2.449 122.743 120.400 -0.177 0.000 2.032 357 K HA -0.130 4.187 4.320 -0.004 0.000 0.209 357 K C 2.503 179.015 176.600 -0.147 0.000 1.048 357 K CA 1.815 57.992 56.287 -0.183 0.000 0.927 357 K CB -0.317 32.109 32.500 -0.124 0.000 0.712 357 K HN 0.770 nan 8.250 nan 0.000 0.441 358 E N 2.165 122.309 120.200 -0.094 0.000 2.049 358 E HA -0.251 4.096 4.350 -0.004 0.000 0.198 358 E C 1.714 178.274 176.600 -0.066 0.000 1.007 358 E CA 1.946 58.307 56.400 -0.066 0.000 0.809 358 E CB -0.901 28.776 29.700 -0.039 0.000 0.749 358 E HN 0.331 nan 8.360 nan 0.000 0.450 359 N N -0.219 118.453 118.700 -0.047 0.000 2.188 359 N HA -0.044 4.693 4.740 -0.004 0.000 0.184 359 N C 1.990 177.486 175.510 -0.024 0.000 1.018 359 N CA 1.624 54.685 53.050 0.019 0.000 0.858 359 N CB -0.252 38.300 38.487 0.109 0.000 0.989 359 N HN 0.512 nan 8.380 nan 0.000 0.426 360 M N 0.623 120.072 119.600 -0.253 0.000 2.099 360 M HA -0.076 4.402 4.480 -0.004 0.000 0.262 360 M C 1.694 177.777 176.300 -0.363 0.000 1.067 360 M CA 1.186 56.130 55.300 -0.594 0.000 1.124 360 M CB -0.138 32.056 32.600 -0.676 0.000 1.353 360 M HN 0.029 nan 8.290 nan 0.000 0.410 361 E N 0.782 120.838 120.200 -0.239 0.000 2.077 361 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 361 E C 1.850 178.355 176.600 -0.158 0.000 0.989 361 E CA 1.256 57.545 56.400 -0.185 0.000 0.800 361 E CB -0.301 29.337 29.700 -0.103 0.000 0.746 361 E HN 0.516 nan 8.360 nan 0.000 0.452 362 K N 0.482 120.821 120.400 -0.100 0.000 2.280 362 K HA -0.029 4.288 4.320 -0.004 0.000 0.202 362 K C 1.942 178.499 176.600 -0.072 0.000 1.047 362 K CA 0.873 57.123 56.287 -0.060 0.000 0.942 362 K CB -0.002 32.481 32.500 -0.028 0.000 0.739 362 K HN 0.024 nan 8.250 nan 0.000 0.457 363 A N 0.661 123.430 122.820 -0.085 0.000 2.119 363 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 363 A C 0.502 177.982 177.584 -0.174 0.000 1.152 363 A CA 0.340 52.338 52.037 -0.065 0.000 0.708 363 A CB -0.034 19.018 19.000 0.087 0.000 0.805 363 A HN 0.066 nan 8.150 nan 0.000 0.460 364 L N 2.282 123.311 121.223 -0.324 0.000 2.433 364 L HA 0.210 4.548 4.340 -0.004 0.000 0.275 364 L C 0.785 177.449 176.870 -0.344 0.000 1.128 364 L CA 0.740 55.203 54.840 -0.629 0.000 0.875 364 L CB 0.198 41.507 42.059 -1.251 0.000 1.171 364 L HN 0.370 nan 8.230 nan 0.000 0.463 365 T N 2.375 116.860 114.554 -0.114 0.000 2.888 365 T HA 0.480 4.828 4.350 -0.004 0.000 0.284 365 T C -1.780 173.157 174.700 0.395 0.000 1.017 365 T CA -1.833 60.351 62.100 0.140 0.000 1.022 365 T CB 1.744 70.643 68.868 0.052 0.000 1.013 365 T HN 0.415 nan 8.240 nan 0.000 0.465 366 P HA -0.164 nan 4.420 nan 0.000 0.219 366 P C 1.314 178.714 177.300 0.165 0.000 1.146 366 P CA 1.085 64.310 63.100 0.209 0.000 0.808 366 P CB 0.182 31.912 31.700 0.049 0.000 0.779 367 E N 0.467 120.743 120.200 0.126 0.000 2.209 367 E HA -0.159 4.189 4.350 -0.004 0.000 0.196 367 E C 1.876 178.547 176.600 0.118 0.000 0.993 367 E CA 1.047 57.504 56.400 0.095 0.000 0.819 367 E CB -1.178 28.559 29.700 0.062 0.000 0.745 367 E HN 0.363 nan 8.360 nan 0.000 0.477 368 M N 0.512 120.208 119.600 0.160 0.000 2.549 368 M HA 0.012 4.489 4.480 -0.004 0.000 0.260 368 M C 1.869 178.280 176.300 0.185 0.000 1.076 368 M CA 0.872 56.269 55.300 0.160 0.000 1.090 368 M CB -0.215 32.481 32.600 0.160 0.000 1.418 368 M HN 0.033 nan 8.290 nan 0.000 0.486 369 L N -0.626 120.712 121.223 0.191 0.000 2.592 369 L HA 0.149 4.487 4.340 -0.004 0.000 0.227 369 L C 2.573 179.502 176.870 0.098 0.000 1.127 369 L CA -0.276 54.646 54.840 0.137 0.000 0.884 369 L CB -0.630 41.494 42.059 0.108 0.000 1.065 369 L HN 0.224 nan 8.230 nan 0.000 0.457 370 A N 0.888 123.769 122.820 0.102 0.000 1.940 370 A HA -0.225 4.092 4.320 -0.004 0.000 0.219 370 A C 2.488 180.104 177.584 0.052 0.000 1.176 370 A CA 2.414 54.492 52.037 0.069 0.000 0.631 370 A CB -0.783 18.244 19.000 0.045 0.000 0.814 370 A HN 0.498 nan 8.150 nan 0.000 0.446 371 T N -2.294 112.307 114.554 0.078 0.000 2.821 371 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 371 T C 1.380 176.143 174.700 0.106 0.000 1.046 371 T CA 1.407 63.570 62.100 0.105 0.000 1.139 371 T CB -0.482 68.480 68.868 0.156 0.000 0.871 371 T HN 0.368 nan 8.240 nan 0.000 0.454 372 D N 1.131 121.583 120.400 0.087 0.000 2.178 372 D HA -0.022 4.616 4.640 -0.004 0.000 0.201 372 D C 1.981 178.305 176.300 0.039 0.000 0.980 372 D CA 0.576 54.608 54.000 0.053 0.000 0.842 372 D CB -0.389 40.417 40.800 0.010 0.000 0.948 372 D HN 0.257 nan 8.370 nan 0.000 0.472 373 L N 0.941 122.172 121.223 0.013 0.000 2.046 373 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 373 L C 2.180 179.165 176.870 0.191 0.000 1.077 373 L CA 1.612 56.486 54.840 0.056 0.000 0.747 373 L CB -0.644 41.439 42.059 0.040 0.000 0.896 373 L HN -0.039 nan 8.230 nan 0.000 0.432 374 A N -1.248 121.641 122.820 0.116 0.000 1.930 374 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 374 A C 2.070 179.710 177.584 0.094 0.000 1.175 374 A CA 1.405 53.488 52.037 0.075 0.000 0.627 374 A CB -0.670 18.327 19.000 -0.005 0.000 0.815 374 A HN 0.372 nan 8.150 nan 0.000 0.443 375 L N -1.506 119.790 121.223 0.121 0.000 2.093 375 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 375 L C 2.325 179.238 176.870 0.071 0.000 1.085 375 L CA 1.858 56.761 54.840 0.104 0.000 0.755 375 L CB -1.702 40.405 42.059 0.080 0.000 0.904 375 L HN 0.660 nan 8.230 nan 0.000 0.435 376 Y N 0.057 120.345 120.300 -0.019 0.000 2.128 376 Y HA -0.268 4.279 4.550 -0.004 0.000 0.284 376 Y C 2.401 178.262 175.900 -0.064 0.000 1.154 376 Y CA 1.738 59.816 58.100 -0.036 0.000 1.149 376 Y CB -0.267 38.185 38.460 -0.013 0.000 0.976 376 Y HN 0.095 nan 8.280 nan 0.000 0.505 377 L N -1.100 120.086 121.223 -0.062 0.000 2.056 377 L HA -0.186 4.152 4.340 -0.004 0.000 0.207 377 L C 2.409 179.169 176.870 -0.183 0.000 1.078 377 L CA 0.960 55.660 54.840 -0.233 0.000 0.749 377 L CB -0.727 41.221 42.059 -0.185 0.000 0.901 377 L HN 0.138 nan 8.230 nan 0.000 0.433 378 V N 0.142 120.012 119.914 -0.073 0.000 2.332 378 V HA -0.308 3.809 4.120 -0.004 0.000 0.248 378 V C 2.575 178.629 176.094 -0.066 0.000 1.055 378 V CA 1.810 64.100 62.300 -0.017 0.000 1.038 378 V CB -0.674 31.204 31.823 0.092 0.000 0.651 378 V HN 0.446 nan 8.190 nan 0.000 0.450 379 R N 0.045 120.476 120.500 -0.115 0.000 2.189 379 R HA -0.041 4.296 4.340 -0.004 0.000 0.223 379 R C 1.383 177.573 176.300 -0.183 0.000 1.092 379 R CA 0.659 56.676 56.100 -0.138 0.000 0.989 379 R CB -0.172 30.037 30.300 -0.151 0.000 0.876 379 R HN 0.438 nan 8.270 nan 0.000 0.457 380 K N 0.478 120.724 120.400 -0.257 0.000 3.041 380 K HA 0.109 4.426 4.320 -0.004 0.000 0.243 380 K C 0.440 176.941 176.600 -0.165 0.000 1.167 380 K CA 0.297 56.434 56.287 -0.250 0.000 1.235 380 K CB 0.718 32.993 32.500 -0.375 0.000 1.205 380 K HN 0.325 nan 8.250 nan 0.000 0.448 381 G N 0.589 109.319 108.800 -0.116 0.000 2.205 381 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.269 381 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.269 381 G C 0.353 175.213 174.900 -0.066 0.000 0.977 381 G CA 0.312 45.366 45.100 -0.077 0.000 0.652 381 G HN 0.272 nan 8.290 nan 0.000 0.539 382 V N 3.688 123.548 119.914 -0.089 0.000 2.439 382 V HA 0.302 4.419 4.120 -0.004 0.000 0.271 382 V C -0.946 175.132 176.094 -0.026 0.000 1.040 382 V CA -1.154 61.102 62.300 -0.073 0.000 1.002 382 V CB 0.952 32.704 31.823 -0.118 0.000 1.000 382 V HN 0.262 nan 8.190 nan 0.000 0.477 383 P HA -0.071 nan 4.420 nan 0.000 0.265 383 P C 0.828 178.177 177.300 0.083 0.000 1.187 383 P CA 0.049 63.179 63.100 0.051 0.000 0.766 383 P CB 0.676 32.400 31.700 0.039 0.000 0.820 384 F N 4.162 124.114 119.950 0.003 0.000 2.048 384 F HA -0.290 4.235 4.527 -0.004 0.000 0.296 384 F C 2.715 178.544 175.800 0.049 0.000 1.109 384 F CA 2.228 60.243 58.000 0.025 0.000 1.214 384 F CB -0.498 38.510 39.000 0.013 0.000 0.963 384 F HN 0.318 nan 8.300 nan 0.000 0.491 385 R N -0.288 120.250 120.500 0.063 0.000 2.096 385 R HA -0.272 4.066 4.340 -0.004 0.000 0.240 385 R C 2.213 178.481 176.300 -0.053 0.000 1.139 385 R CA 2.238 58.326 56.100 -0.020 0.000 0.952 385 R CB -0.403 29.930 30.300 0.054 0.000 0.854 385 R HN 0.352 nan 8.270 nan 0.000 0.436 386 Q N -0.267 119.515 119.800 -0.030 0.000 2.079 386 Q HA -0.020 4.317 4.340 -0.004 0.000 0.200 386 Q C 1.990 177.959 176.000 -0.052 0.000 0.974 386 Q CA 1.979 57.765 55.803 -0.028 0.000 0.840 386 Q CB -0.273 28.452 28.738 -0.022 0.000 0.898 386 Q HN 0.470 nan 8.270 nan 0.000 0.430 387 A N -0.467 122.298 122.820 -0.092 0.000 1.933 387 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 387 A C 1.894 179.415 177.584 -0.106 0.000 1.175 387 A CA 1.927 53.904 52.037 -0.100 0.000 0.628 387 A CB -0.829 18.109 19.000 -0.103 0.000 0.814 387 A HN 0.546 nan 8.150 nan 0.000 0.444 388 H N 0.395 119.267 119.070 -0.329 0.000 2.387 388 H HA -0.115 4.439 4.556 -0.004 0.000 0.299 388 H C 2.376 177.631 175.328 -0.122 0.000 1.090 388 H CA 2.598 58.464 56.048 -0.303 0.000 1.332 388 H CB -0.102 29.366 29.762 -0.490 0.000 1.386 388 H HN 0.564 nan 8.280 nan 0.000 0.516 389 T N -2.089 112.470 114.554 0.009 0.000 2.777 389 T HA -0.063 4.285 4.350 -0.004 0.000 0.266 389 T C 2.292 176.994 174.700 0.004 0.000 1.040 389 T CA 1.001 63.109 62.100 0.013 0.000 1.141 389 T CB -0.831 68.056 68.868 0.032 0.000 0.868 389 T HN 0.402 nan 8.240 nan 0.000 0.444 390 A N 1.737 124.573 122.820 0.027 0.000 1.908 390 A HA -0.072 4.246 4.320 -0.004 0.000 0.218 390 A C 2.719 180.378 177.584 0.125 0.000 1.181 390 A CA 2.111 54.213 52.037 0.108 0.000 0.627 390 A CB -1.244 17.842 19.000 0.143 0.000 0.818 390 A HN 0.511 nan 8.150 nan 0.000 0.445 391 S N -0.596 115.139 115.700 0.059 0.000 2.356 391 S HA -0.069 4.399 4.470 -0.004 0.000 0.223 391 S C 2.118 176.703 174.600 -0.024 0.000 1.032 391 S CA 1.220 59.435 58.200 0.024 0.000 1.005 391 S CB -0.765 62.402 63.200 -0.055 0.000 0.867 391 S HN 0.795 nan 8.310 nan 0.000 0.449 392 G N 1.719 110.466 108.800 -0.089 0.000 2.469 392 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.219 392 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.219 392 G C 1.399 176.311 174.900 0.021 0.000 1.150 392 G CA 0.950 46.016 45.100 -0.057 0.000 0.763 392 G HN 0.447 nan 8.290 nan 0.000 0.561 393 K N 0.546 120.968 120.400 0.037 0.000 2.063 393 K HA -0.001 4.316 4.320 -0.004 0.000 0.208 393 K C 2.973 179.620 176.600 0.080 0.000 1.048 393 K CA 1.069 57.403 56.287 0.077 0.000 0.928 393 K CB -0.265 32.280 32.500 0.075 0.000 0.713 393 K HN 0.281 nan 8.250 nan 0.000 0.442 394 A N 1.060 123.907 122.820 0.044 0.000 1.933 394 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 394 A C 2.373 179.954 177.584 -0.005 0.000 1.175 394 A CA 1.410 53.444 52.037 -0.005 0.000 0.628 394 A CB -0.631 18.343 19.000 -0.042 0.000 0.814 394 A HN 0.078 nan 8.150 nan 0.000 0.444 395 V N -0.509 119.416 119.914 0.020 0.000 2.343 395 V HA -0.276 3.842 4.120 -0.004 0.000 0.247 395 V C 2.480 178.598 176.094 0.040 0.000 1.051 395 V CA 2.499 64.811 62.300 0.021 0.000 1.036 395 V CB -0.998 30.841 31.823 0.027 0.000 0.654 395 V HN 0.848 nan 8.190 nan 0.000 0.451 396 H N -0.222 118.835 119.070 -0.021 0.000 2.357 396 H HA -0.112 4.441 4.556 -0.004 0.000 0.301 396 H C 1.887 177.201 175.328 -0.022 0.000 1.082 396 H CA 1.863 57.901 56.048 -0.017 0.000 1.342 396 H CB -0.129 29.627 29.762 -0.010 0.000 1.389 396 H HN 0.273 nan 8.280 nan 0.000 0.511 397 L N 0.578 121.742 121.223 -0.099 0.000 1.994 397 L HA -0.028 4.309 4.340 -0.004 0.000 0.208 397 L C 2.455 179.227 176.870 -0.164 0.000 1.071 397 L CA 2.138 56.887 54.840 -0.152 0.000 0.745 397 L CB -1.478 40.544 42.059 -0.062 0.000 0.892 397 L HN 0.353 nan 8.230 nan 0.000 0.431 398 A N -0.896 121.850 122.820 -0.122 0.000 1.940 398 A HA -0.293 4.024 4.320 -0.004 0.000 0.219 398 A C 2.320 179.830 177.584 -0.123 0.000 1.176 398 A CA 1.952 53.917 52.037 -0.120 0.000 0.631 398 A CB -0.766 18.169 19.000 -0.109 0.000 0.814 398 A HN 0.661 nan 8.150 nan 0.000 0.446 399 E N -0.435 119.684 120.200 -0.135 0.000 2.031 399 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 399 E C 2.131 178.635 176.600 -0.160 0.000 0.994 399 E CA 1.975 58.298 56.400 -0.128 0.000 0.800 399 E CB -0.194 29.440 29.700 -0.110 0.000 0.752 399 E HN 0.745 nan 8.360 nan 0.000 0.447 400 T N -1.076 113.322 114.554 -0.261 0.000 2.929 400 T HA -0.103 4.245 4.350 -0.004 0.000 0.271 400 T C 1.776 176.396 174.700 -0.135 0.000 1.085 400 T CA 1.133 63.102 62.100 -0.218 0.000 1.125 400 T CB -0.096 68.593 68.868 -0.297 0.000 0.874 400 T HN 0.024 nan 8.240 nan 0.000 0.494 401 K N 0.626 120.950 120.400 -0.127 0.000 2.400 401 K HA 0.274 4.591 4.320 -0.004 0.000 0.194 401 K C 1.484 178.035 176.600 -0.082 0.000 1.033 401 K CA 0.507 56.736 56.287 -0.096 0.000 1.021 401 K CB -0.215 32.226 32.500 -0.097 0.000 0.808 401 K HN 0.524 nan 8.250 nan 0.000 0.505 402 G N 1.595 110.345 108.800 -0.084 0.000 2.136 402 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.242 402 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.242 402 G C 0.151 175.009 174.900 -0.069 0.000 0.989 402 G CA 0.628 45.687 45.100 -0.068 0.000 0.682 402 G HN 0.428 nan 8.290 nan 0.000 0.522 403 I N -2.853 117.667 120.570 -0.083 0.000 3.522 403 I HA 0.948 5.115 4.170 -0.004 0.000 0.292 403 I C 0.517 176.576 176.117 -0.098 0.000 1.147 403 I CA -0.614 60.631 61.300 -0.092 0.000 1.032 403 I CB 1.573 39.508 38.000 -0.109 0.000 1.337 403 I HN 0.190 nan 8.210 nan 0.000 0.496 404 T N -1.330 113.153 114.554 -0.120 0.000 2.945 404 T HA 0.386 4.733 4.350 -0.004 0.000 0.286 404 T C 0.765 175.348 174.700 -0.195 0.000 1.025 404 T CA -0.552 61.472 62.100 -0.126 0.000 1.039 404 T CB 2.051 70.853 68.868 -0.110 0.000 1.068 404 T HN 0.612 nan 8.240 nan 0.000 0.497 405 I N 1.998 122.465 120.570 -0.172 0.000 2.236 405 I HA -0.234 3.933 4.170 -0.004 0.000 0.249 405 I C 2.194 177.940 176.117 -0.619 0.000 1.102 405 I CA 1.690 62.862 61.300 -0.214 0.000 1.365 405 I CB -0.493 37.494 38.000 -0.021 0.000 1.051 405 I HN 0.855 nan 8.210 nan 0.000 0.420 406 N N -0.203 118.021 118.700 -0.794 0.000 2.494 406 N HA -0.175 4.562 4.740 -0.004 0.000 0.182 406 N C 1.592 176.568 175.510 -0.890 0.000 1.076 406 N CA 0.714 52.875 53.050 -1.481 0.000 0.908 406 N CB -0.264 37.770 38.487 -0.754 0.000 0.967 406 N HN 0.227 nan 8.380 nan 0.000 0.449 407 K N -0.080 120.006 120.400 -0.523 0.000 2.404 407 K HA 0.271 4.589 4.320 -0.004 0.000 0.194 407 K C -0.256 176.175 176.600 -0.281 0.000 1.023 407 K CA -0.335 55.755 56.287 -0.328 0.000 1.094 407 K CB -0.078 32.291 32.500 -0.218 0.000 0.841 407 K HN 0.035 nan 8.250 nan 0.000 0.523 408 L N 1.457 122.481 121.223 -0.333 0.000 2.416 408 L HA 0.099 4.436 4.340 -0.004 0.000 0.272 408 L C 0.368 177.123 176.870 -0.192 0.000 1.161 408 L CA 0.252 54.953 54.840 -0.232 0.000 0.845 408 L CB 0.713 42.638 42.059 -0.224 0.000 1.119 408 L HN 0.161 nan 8.230 nan 0.000 0.464 409 S N 4.166 119.786 115.700 -0.135 0.000 2.617 409 S HA 0.163 4.630 4.470 -0.004 0.000 0.269 409 S C 1.255 175.805 174.600 -0.083 0.000 1.292 409 S CA -0.711 57.431 58.200 -0.097 0.000 1.010 409 S CB 0.698 63.854 63.200 -0.073 0.000 0.944 409 S HN 0.670 nan 8.310 nan 0.000 0.536 410 L N 0.715 121.905 121.223 -0.054 0.000 2.081 410 L HA -0.151 4.187 4.340 -0.004 0.000 0.212 410 L C 2.108 178.966 176.870 -0.019 0.000 1.080 410 L CA 2.281 57.102 54.840 -0.031 0.000 0.754 410 L CB -1.416 40.642 42.059 -0.002 0.000 0.893 410 L HN 0.827 nan 8.230 nan 0.000 0.433 411 E N 0.237 120.425 120.200 -0.021 0.000 2.051 411 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 411 E C 1.954 178.544 176.600 -0.017 0.000 0.991 411 E CA 1.464 57.858 56.400 -0.009 0.000 0.799 411 E CB -0.241 29.451 29.700 -0.014 0.000 0.748 411 E HN 0.517 nan 8.360 nan 0.000 0.449 412 D N 0.089 120.462 120.400 -0.045 0.000 2.104 412 D HA -0.145 4.492 4.640 -0.004 0.000 0.194 412 D C 2.066 178.328 176.300 -0.064 0.000 0.994 412 D CA 0.886 54.852 54.000 -0.057 0.000 0.830 412 D CB -0.116 40.632 40.800 -0.087 0.000 0.959 412 D HN 0.179 nan 8.370 nan 0.000 0.452 413 L N 0.850 122.001 121.223 -0.119 0.000 2.017 413 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 413 L C 2.494 179.404 176.870 0.066 0.000 1.073 413 L CA 0.952 55.663 54.840 -0.216 0.000 0.745 413 L CB -0.386 41.389 42.059 -0.473 0.000 0.894 413 L HN -0.098 nan 8.230 nan 0.000 0.432 414 K N 0.148 120.604 120.400 0.094 0.000 2.103 414 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 414 K C 2.254 178.924 176.600 0.117 0.000 1.048 414 K CA 1.484 57.857 56.287 0.143 0.000 0.930 414 K CB -0.528 32.024 32.500 0.087 0.000 0.716 414 K HN 0.254 nan 8.250 nan 0.000 0.444 415 S N 1.282 117.026 115.700 0.072 0.000 2.383 415 S HA -0.110 4.358 4.470 -0.004 0.000 0.229 415 S C 2.109 176.758 174.600 0.083 0.000 1.030 415 S CA 1.210 59.445 58.200 0.058 0.000 1.002 415 S CB -0.241 62.977 63.200 0.030 0.000 0.829 415 S HN 0.243 nan 8.310 nan 0.000 0.467 416 I N -0.065 120.576 120.570 0.118 0.000 2.277 416 I HA 0.039 4.206 4.170 -0.004 0.000 0.243 416 I C 1.047 177.281 176.117 0.196 0.000 1.094 416 I CA 0.554 61.949 61.300 0.158 0.000 1.393 416 I CB 0.077 38.189 38.000 0.187 0.000 1.078 416 I HN 0.154 nan 8.210 nan 0.000 0.417 417 S N -0.203 115.671 115.700 0.290 0.000 2.543 417 S HA 0.332 4.800 4.470 -0.004 0.000 0.271 417 S C -2.222 172.481 174.600 0.172 0.000 1.148 417 S CA -1.153 57.147 58.200 0.167 0.000 0.914 417 S CB 1.787 64.985 63.200 -0.003 0.000 1.096 417 S HN -0.136 nan 8.310 nan 0.000 0.471 418 P HA -0.024 nan 4.420 nan 0.000 0.233 418 P C 0.841 178.171 177.300 0.051 0.000 1.167 418 P CA 0.592 63.735 63.100 0.071 0.000 0.770 418 P CB 0.246 31.967 31.700 0.036 0.000 0.837 419 Q N -0.761 119.021 119.800 -0.030 0.000 2.291 419 Q HA -0.016 4.322 4.340 -0.004 0.000 0.205 419 Q C 0.462 176.467 176.000 0.008 0.000 0.970 419 Q CA 0.583 56.333 55.803 -0.090 0.000 0.876 419 Q CB -0.565 28.037 28.738 -0.228 0.000 0.935 419 Q HN 0.326 nan 8.270 nan 0.000 0.455 420 F N 1.837 121.881 119.950 0.157 0.000 2.604 420 F HA 0.016 4.540 4.527 -0.004 0.000 0.337 420 F C 0.768 176.649 175.800 0.135 0.000 1.294 420 F CA -0.086 58.031 58.000 0.196 0.000 1.066 420 F CB -0.247 38.804 39.000 0.085 0.000 1.391 420 F HN -0.276 nan 8.300 nan 0.000 0.652 421 S N 0.554 116.473 115.700 0.365 0.000 2.632 421 S HA 0.079 4.547 4.470 -0.004 0.000 0.267 421 S C 1.419 176.124 174.600 0.175 0.000 1.276 421 S CA -0.249 58.083 58.200 0.221 0.000 0.998 421 S CB 1.162 64.469 63.200 0.179 0.000 0.953 421 S HN 0.663 nan 8.310 nan 0.000 0.547 422 S N 1.600 117.363 115.700 0.105 0.000 2.407 422 S HA -0.227 4.241 4.470 -0.004 0.000 0.235 422 S C 1.319 175.948 174.600 0.049 0.000 1.036 422 S CA 1.574 59.811 58.200 0.062 0.000 1.013 422 S CB -0.741 62.487 63.200 0.046 0.000 0.820 422 S HN 0.890 nan 8.310 nan 0.000 0.476 423 D N 1.472 121.923 120.400 0.085 0.000 2.384 423 D HA -0.023 4.614 4.640 -0.004 0.000 0.222 423 D C 1.628 177.933 176.300 0.008 0.000 0.976 423 D CA 0.512 54.558 54.000 0.078 0.000 0.915 423 D CB -0.627 40.251 40.800 0.130 0.000 0.896 423 D HN 0.396 nan 8.370 nan 0.000 0.523 424 V N 1.228 121.070 119.914 -0.121 0.000 2.867 424 V HA -0.247 3.870 4.120 -0.004 0.000 0.260 424 V C 2.347 178.224 176.094 -0.362 0.000 1.099 424 V CA 2.081 64.059 62.300 -0.536 0.000 1.122 424 V CB -0.735 30.745 31.823 -0.573 0.000 0.708 424 V HN 0.432 nan 8.190 nan 0.000 0.490 425 S N -0.493 115.140 115.700 -0.111 0.000 2.370 425 S HA -0.330 4.138 4.470 -0.004 0.000 0.226 425 S C 1.806 176.384 174.600 -0.037 0.000 1.033 425 S CA 1.732 59.949 58.200 0.027 0.000 1.011 425 S CB -0.626 62.597 63.200 0.038 0.000 0.852 425 S HN 0.763 nan 8.310 nan 0.000 0.457 426 Q N 0.511 120.261 119.800 -0.083 0.000 2.364 426 Q HA -0.009 4.328 4.340 -0.004 0.000 0.209 426 Q C 2.173 178.079 176.000 -0.157 0.000 0.977 426 Q CA 1.158 56.915 55.803 -0.078 0.000 0.885 426 Q CB -0.503 28.214 28.738 -0.034 0.000 0.941 426 Q HN 0.516 nan 8.270 nan 0.000 0.464 427 V N 0.137 119.849 119.914 -0.337 0.000 2.427 427 V HA -0.192 3.926 4.120 -0.004 0.000 0.248 427 V C 0.841 176.643 176.094 -0.487 0.000 1.051 427 V CA 1.261 63.279 62.300 -0.470 0.000 1.048 427 V CB -0.338 31.015 31.823 -0.784 0.000 0.666 427 V HN 0.259 nan 8.190 nan 0.000 0.456 428 F N 1.857 121.696 119.950 -0.185 0.000 2.668 428 F HA 0.306 4.831 4.527 -0.004 0.000 0.365 428 F C 0.664 176.279 175.800 -0.309 0.000 1.165 428 F CA -0.090 57.755 58.000 -0.259 0.000 1.344 428 F CB -0.897 37.969 39.000 -0.224 0.000 1.658 428 F HN 0.131 nan 8.300 nan 0.000 0.620 429 N N 0.361 118.933 118.700 -0.212 0.000 2.519 429 N HA 0.087 4.825 4.740 -0.004 0.000 0.291 429 N C 0.296 175.700 175.510 -0.177 0.000 1.107 429 N CA -0.339 52.594 53.050 -0.195 0.000 0.904 429 N CB 0.589 39.034 38.487 -0.071 0.000 1.500 429 N HN 0.019 nan 8.380 nan 0.000 0.510 430 F N 1.837 121.813 119.950 0.042 0.000 2.216 430 F HA -0.096 4.428 4.527 -0.005 0.000 0.300 430 F C 2.260 178.084 175.800 0.040 0.000 1.085 430 F CA 0.791 58.813 58.000 0.038 0.000 1.326 430 F CB -0.236 38.777 39.000 0.022 0.000 1.027 430 F HN 0.348 nan 8.300 nan 0.000 0.497 431 V N 0.033 120.057 119.914 0.183 0.000 2.379 431 V HA -0.267 3.850 4.120 -0.004 0.000 0.245 431 V C 1.805 177.955 176.094 0.094 0.000 1.044 431 V CA 2.037 64.413 62.300 0.126 0.000 1.036 431 V CB -0.838 31.038 31.823 0.088 0.000 0.664 431 V HN 0.339 nan 8.190 nan 0.000 0.453 432 N N -0.057 118.677 118.700 0.057 0.000 2.223 432 N HA -0.186 4.552 4.740 -0.004 0.000 0.185 432 N C 2.042 177.576 175.510 0.040 0.000 1.016 432 N CA 1.323 54.390 53.050 0.028 0.000 0.863 432 N CB -0.196 38.285 38.487 -0.009 0.000 0.983 432 N HN 0.387 nan 8.380 nan 0.000 0.429 433 S N 0.372 116.117 115.700 0.075 0.000 2.348 433 S HA -0.101 4.366 4.470 -0.004 0.000 0.221 433 S C 1.984 176.707 174.600 0.206 0.000 1.033 433 S CA 0.962 59.238 58.200 0.126 0.000 1.010 433 S CB -0.381 62.938 63.200 0.199 0.000 0.891 433 S HN 0.103 nan 8.310 nan 0.000 0.442 434 V N 2.268 122.318 119.914 0.226 0.000 2.490 434 V HA -0.069 4.048 4.120 -0.004 0.000 0.250 434 V C 2.345 178.584 176.094 0.241 0.000 1.061 434 V CA 1.738 64.198 62.300 0.267 0.000 1.064 434 V CB -0.631 31.298 31.823 0.176 0.000 0.670 434 V HN 0.475 nan 8.190 nan 0.000 0.461 435 E N -0.242 120.033 120.200 0.126 0.000 2.516 435 E HA -0.138 4.210 4.350 -0.004 0.000 0.199 435 E C 2.094 178.692 176.600 -0.002 0.000 1.069 435 E CA 0.395 56.836 56.400 0.069 0.000 0.876 435 E CB -0.068 29.658 29.700 0.044 0.000 0.843 435 E HN 0.706 nan 8.360 nan 0.000 0.530 436 Q N -0.580 119.158 119.800 -0.102 0.000 2.187 436 Q HA -0.076 4.262 4.340 -0.004 0.000 0.199 436 Q C 0.149 175.920 176.000 -0.383 0.000 0.957 436 Q CA 0.628 56.241 55.803 -0.317 0.000 0.857 436 Q CB -0.012 28.378 28.738 -0.579 0.000 0.929 436 Q HN 0.352 nan 8.270 nan 0.000 0.453 437 Y N 1.213 121.531 120.300 0.030 0.000 2.623 437 Y HA 0.030 4.577 4.550 -0.005 0.000 0.341 437 Y C 1.279 177.190 175.900 0.018 0.000 1.292 437 Y CA 0.188 58.303 58.100 0.024 0.000 1.840 437 Y CB -0.444 38.032 38.460 0.027 0.000 1.865 437 Y HN 0.087 nan 8.280 nan 0.000 0.440 438 T N -2.575 112.016 114.554 0.062 0.000 3.065 438 T HA 0.311 4.659 4.350 -0.004 0.000 0.252 438 T C 1.108 175.836 174.700 0.046 0.000 1.099 438 T CA 0.072 62.200 62.100 0.048 0.000 1.063 438 T CB 0.019 68.895 68.868 0.014 0.000 0.948 438 T HN 0.449 nan 8.240 nan 0.000 0.506 439 A N 2.784 125.637 122.820 0.055 0.000 2.483 439 A HA 0.444 4.762 4.320 -0.004 0.000 0.238 439 A C 1.627 179.238 177.584 0.044 0.000 1.070 439 A CA -0.589 51.474 52.037 0.044 0.000 0.770 439 A CB -0.162 18.868 19.000 0.050 0.000 1.008 439 A HN 0.238 nan 8.150 nan 0.000 0.497 440 L N 2.272 123.512 121.223 0.027 0.000 2.244 440 L HA -0.308 4.029 4.340 -0.004 0.000 0.239 440 L C 2.053 178.934 176.870 0.018 0.000 1.131 440 L CA 2.956 57.807 54.840 0.019 0.000 0.854 440 L CB -1.694 40.371 42.059 0.010 0.000 0.951 440 L HN 0.946 nan 8.230 nan 0.000 0.449 441 G N -1.636 107.175 108.800 0.019 0.000 3.707 441 G HA2 0.429 4.386 3.960 -0.004 0.000 0.286 441 G HA3 0.429 4.386 3.960 -0.004 0.000 0.286 441 G C 0.667 175.575 174.900 0.013 0.000 1.112 441 G CA 0.389 45.493 45.100 0.007 0.000 0.861 441 G HN 0.601 nan 8.290 nan 0.000 0.534 442 G N -0.365 108.465 108.800 0.050 0.000 2.525 442 G HA2 0.378 4.336 3.960 -0.004 0.000 0.287 442 G HA3 0.378 4.336 3.960 -0.004 0.000 0.287 442 G C 0.983 175.922 174.900 0.064 0.000 1.350 442 G CA 0.352 45.498 45.100 0.076 0.000 1.039 442 G HN 0.074 nan 8.290 nan 0.000 0.513 443 T N 0.002 114.606 114.554 0.083 0.000 3.088 443 T HA 0.351 4.699 4.350 -0.004 0.000 0.259 443 T C 1.362 176.133 174.700 0.118 0.000 1.122 443 T CA 0.462 62.608 62.100 0.076 0.000 1.095 443 T CB -0.088 68.805 68.868 0.041 0.000 0.930 443 T HN 0.792 nan 8.240 nan 0.000 0.508 444 A N 1.835 124.747 122.820 0.154 0.000 2.555 444 A HA 0.169 4.486 4.320 -0.004 0.000 0.233 444 A C 1.648 179.277 177.584 0.076 0.000 1.060 444 A CA -0.051 52.054 52.037 0.114 0.000 0.759 444 A CB 0.112 19.168 19.000 0.092 0.000 0.995 444 A HN 0.361 nan 8.150 nan 0.000 0.506 445 K N 1.133 121.572 120.400 0.065 0.000 2.113 445 K HA -0.211 4.107 4.320 -0.004 0.000 0.208 445 K C 2.206 178.830 176.600 0.040 0.000 1.047 445 K CA 2.150 58.468 56.287 0.051 0.000 0.928 445 K CB -0.182 32.346 32.500 0.047 0.000 0.716 445 K HN 0.904 nan 8.250 nan 0.000 0.446 446 S N -0.189 115.534 115.700 0.038 0.000 2.368 446 S HA -0.134 4.333 4.470 -0.004 0.000 0.225 446 S C 2.077 176.694 174.600 0.028 0.000 1.030 446 S CA 1.628 59.845 58.200 0.029 0.000 0.999 446 S CB -0.357 62.859 63.200 0.026 0.000 0.844 446 S HN 0.212 nan 8.310 nan 0.000 0.459 447 S N 1.583 117.304 115.700 0.036 0.000 2.355 447 S HA -0.013 4.455 4.470 -0.004 0.000 0.222 447 S C 2.060 176.672 174.600 0.021 0.000 1.031 447 S CA 1.134 59.353 58.200 0.031 0.000 0.993 447 S CB -0.673 62.554 63.200 0.045 0.000 0.859 447 S HN 0.393 nan 8.310 nan 0.000 0.453 448 V N 2.040 121.969 119.914 0.025 0.000 2.255 448 V HA -0.231 3.887 4.120 -0.004 0.000 0.247 448 V C 2.580 178.680 176.094 0.010 0.000 1.051 448 V CA 2.293 64.602 62.300 0.015 0.000 1.018 448 V CB -1.492 30.347 31.823 0.026 0.000 0.641 448 V HN 0.511 nan 8.190 nan 0.000 0.445 449 T N -0.528 114.036 114.554 0.017 0.000 2.699 449 T HA -0.230 4.118 4.350 -0.004 0.000 0.268 449 T C 1.907 176.612 174.700 0.008 0.000 1.036 449 T CA 2.127 64.235 62.100 0.014 0.000 1.147 449 T CB -0.471 68.407 68.868 0.018 0.000 0.862 449 T HN 0.574 nan 8.240 nan 0.000 0.446 450 T N 2.166 116.725 114.554 0.008 0.000 2.788 450 T HA -0.124 4.224 4.350 -0.004 0.000 0.268 450 T C 2.155 176.854 174.700 -0.002 0.000 1.044 450 T CA 1.155 63.257 62.100 0.004 0.000 1.139 450 T CB -0.269 68.603 68.868 0.006 0.000 0.867 450 T HN 0.505 nan 8.240 nan 0.000 0.454 451 Q N 0.217 120.013 119.800 -0.006 0.000 2.050 451 Q HA -0.007 4.330 4.340 -0.004 0.000 0.202 451 Q C 2.404 178.393 176.000 -0.018 0.000 0.980 451 Q CA 1.225 57.018 55.803 -0.017 0.000 0.840 451 Q CB -0.372 28.350 28.738 -0.026 0.000 0.898 451 Q HN 0.508 nan 8.270 nan 0.000 0.424 452 I N 0.983 121.545 120.570 -0.013 0.000 2.194 452 I HA -0.296 3.872 4.170 -0.004 0.000 0.246 452 I C 2.232 178.344 176.117 -0.008 0.000 1.093 452 I CA 1.016 62.309 61.300 -0.011 0.000 1.355 452 I CB -0.269 37.730 38.000 -0.003 0.000 1.046 452 I HN 0.213 nan 8.210 nan 0.000 0.413 453 E N 0.624 120.821 120.200 -0.004 0.000 2.028 453 E HA -0.223 4.125 4.350 -0.004 0.000 0.191 453 E C 2.165 178.762 176.600 -0.005 0.000 0.988 453 E CA 1.212 57.610 56.400 -0.003 0.000 0.799 453 E CB -0.423 29.277 29.700 0.000 0.000 0.755 453 E HN 0.586 nan 8.360 nan 0.000 0.447 454 Q N 0.421 120.217 119.800 -0.007 0.000 2.077 454 Q HA -0.129 4.208 4.340 -0.004 0.000 0.206 454 Q C 2.511 178.504 176.000 -0.012 0.000 0.989 454 Q CA 1.208 57.006 55.803 -0.009 0.000 0.853 454 Q CB -0.243 28.488 28.738 -0.011 0.000 0.907 454 Q HN 0.249 nan 8.270 nan 0.000 0.418 455 L N 0.019 121.233 121.223 -0.016 0.000 2.083 455 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 455 L C 2.501 179.364 176.870 -0.012 0.000 1.083 455 L CA 1.168 55.997 54.840 -0.018 0.000 0.752 455 L CB -0.384 41.659 42.059 -0.027 0.000 0.899 455 L HN 0.176 nan 8.230 nan 0.000 0.433 456 R N -0.302 120.192 120.500 -0.010 0.000 2.096 456 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 456 R C 2.229 178.526 176.300 -0.005 0.000 1.127 456 R CA 0.967 57.063 56.100 -0.006 0.000 0.968 456 R CB -0.112 30.186 30.300 -0.003 0.000 0.861 456 R HN 0.320 nan 8.270 nan 0.000 0.440 457 E N 0.486 120.683 120.200 -0.006 0.000 2.152 457 E HA -0.139 4.208 4.350 -0.004 0.000 0.192 457 E C 1.950 178.546 176.600 -0.006 0.000 0.983 457 E CA 0.735 57.132 56.400 -0.005 0.000 0.818 457 E CB -0.052 29.645 29.700 -0.005 0.000 0.758 457 E HN 0.138 nan 8.360 nan 0.000 0.467 458 L N 0.517 121.736 121.223 -0.007 0.000 2.017 458 L HA -0.106 4.231 4.340 -0.004 0.000 0.208 458 L C 2.435 179.301 176.870 -0.006 0.000 1.073 458 L CA 1.547 56.384 54.840 -0.006 0.000 0.745 458 L CB -0.592 41.463 42.059 -0.007 0.000 0.894 458 L HN 0.127 nan 8.230 nan 0.000 0.432 459 M N -1.328 118.268 119.600 -0.006 0.000 2.202 459 M HA -0.281 4.196 4.480 -0.004 0.000 0.262 459 M C 2.167 178.463 176.300 -0.007 0.000 1.063 459 M CA 1.574 56.871 55.300 -0.005 0.000 1.097 459 M CB -0.347 32.250 32.600 -0.005 0.000 1.382 459 M HN 0.154 nan 8.290 nan 0.000 0.413 460 K N 0.234 120.629 120.400 -0.007 0.000 2.057 460 K HA -0.166 4.152 4.320 -0.004 0.000 0.207 460 K C 1.782 178.376 176.600 -0.010 0.000 1.049 460 K CA 1.254 57.536 56.287 -0.008 0.000 0.931 460 K CB -0.081 32.415 32.500 -0.006 0.000 0.714 460 K HN 0.082 nan 8.250 nan 0.000 0.440 461 K N 0.694 121.089 120.400 -0.009 0.000 2.439 461 K HA -0.019 4.298 4.320 -0.004 0.000 0.197 461 K C 0.100 176.693 176.600 -0.012 0.000 1.041 461 K CA 0.508 56.789 56.287 -0.010 0.000 0.970 461 K CB 0.130 32.625 32.500 -0.008 0.000 0.773 461 K HN 0.088 nan 8.250 nan 0.000 0.479 462 Q N -0.979 118.814 119.800 -0.012 0.000 2.504 462 Q HA -0.188 4.149 4.340 -0.004 0.000 0.269 462 Q C -0.680 175.314 176.000 -0.011 0.000 0.970 462 Q CA 0.920 56.715 55.803 -0.014 0.000 1.064 462 Q CB -2.137 26.588 28.738 -0.021 0.000 1.355 462 Q HN 0.373 nan 8.270 nan 0.000 0.557 463 K N 0.000 120.397 120.400 -0.005 0.000 2.780 463 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 463 K CA 0.000 56.288 56.287 0.001 0.000 0.838 463 K CB 0.000 32.501 32.500 0.001 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543