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 1acc_1_A DATA FIRST_RESID 14 DATA SEQUENCE SSSQGLLGYY FSDLNFQAPM VVTSSTTGDL SIPSSELENI PSENQYFQSA DATA SEQUENCE IWSGFIKVKK SDEYTFATSA DNHVTMWVDD QEVINXXXXS NKIRLEKGRL DATA SEQUENCE YQIKIQYQRE NPTEKGLDFK LYWTDSQNKK EVISSDNLQL PELKQKSSXX DATA SEQUENCE XXXXXXXXXX XVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK DATA SEQUENCE KGLTKYKSSP EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH DATA SEQUENCE VDMENIILSK NEXXXXXXXX XXXXTISKNT STSRTHTSEV XXXXXXXXXX DATA SEQUENCE XXXXXXVSAG FSNSNSSTVA IDHSLSLAGX XXXXXXXGLN TADTARLNAN DATA SEQUENCE IRYVNTGTAP IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS DATA SEQUENCE KNLAPIALNA QDDFSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN DATA SEQUENCE FENGRVRVDT GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSXX DATA SEQUENCE XXTTKPDMTL KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK DATA SEQUENCE NQLAELNATN IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK DATA SEQUENCE EAHREVINSS TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML DATA SEQUENCE NISSLRQDGK TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN DATA SEQUENCE GDTSTNGIKK ILIFSKKGYE IG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.632 174.600 0.053 0.000 1.055 14 S CA 0.000 58.223 58.200 0.038 0.000 1.107 14 S CB 0.000 63.214 63.200 0.024 0.000 0.593 15 S N 0.094 115.831 115.700 0.061 0.000 2.528 15 S HA 0.196 4.671 4.470 0.008 0.000 0.219 15 S C 0.949 175.602 174.600 0.088 0.000 0.985 15 S CA 0.440 58.678 58.200 0.063 0.000 0.914 15 S CB 0.143 63.370 63.200 0.045 0.000 0.776 15 S HN 0.796 nan 8.310 nan 0.000 0.526 16 S N 2.877 118.651 115.700 0.124 0.000 3.700 16 S HA 0.258 4.733 4.470 0.008 0.000 0.192 16 S C -0.213 174.499 174.600 0.187 0.000 1.430 16 S CA -0.861 57.442 58.200 0.172 0.000 0.999 16 S CB -0.561 62.781 63.200 0.235 0.000 1.411 16 S HN 0.667 nan 8.310 nan 0.000 0.491 17 Q N 1.418 121.300 119.800 0.136 0.000 2.337 17 Q HA 0.814 5.159 4.340 0.008 0.000 0.266 17 Q C 0.197 176.259 176.000 0.103 0.000 1.023 17 Q CA -1.003 54.870 55.803 0.117 0.000 0.829 17 Q CB 1.816 30.602 28.738 0.081 0.000 1.306 17 Q HN 0.463 nan 8.270 nan 0.000 0.449 18 G N 1.030 109.888 108.800 0.098 0.000 2.331 18 G HA2 -0.017 3.947 3.960 0.008 0.000 0.479 18 G HA3 -0.017 3.947 3.960 0.008 0.000 0.479 18 G C -1.315 173.635 174.900 0.083 0.000 1.262 18 G CA -1.039 44.101 45.100 0.066 0.000 1.029 18 G HN 0.552 nan 8.290 nan 0.000 0.487 19 L N -0.096 121.169 121.223 0.070 0.000 2.379 19 L HA 0.699 5.044 4.340 0.008 0.000 0.269 19 L C 0.280 177.239 176.870 0.148 0.000 1.084 19 L CA -0.937 53.962 54.840 0.099 0.000 0.802 19 L CB 1.400 43.518 42.059 0.099 0.000 1.175 19 L HN 0.608 nan 8.230 nan 0.000 0.448 20 L N 1.492 122.774 121.223 0.097 0.000 2.265 20 L HA 0.621 4.965 4.340 0.008 0.000 0.288 20 L C 0.108 176.940 176.870 -0.062 0.000 1.058 20 L CA 0.270 55.106 54.840 -0.007 0.000 0.809 20 L CB 0.994 42.983 42.059 -0.115 0.000 1.179 20 L HN 0.535 nan 8.230 nan 0.000 0.429 21 G N 3.928 112.639 108.800 -0.148 0.000 2.416 21 G HA2 0.490 4.455 3.960 0.008 0.000 0.329 21 G HA3 0.490 4.455 3.960 0.008 0.000 0.329 21 G C -1.797 172.658 174.900 -0.741 0.000 1.173 21 G CA -0.315 44.487 45.100 -0.496 0.000 0.929 21 G HN 0.482 nan 8.290 nan 0.000 0.475 22 Y N 0.737 120.520 120.300 -0.862 0.000 2.328 22 Y HA 0.430 4.984 4.550 0.008 0.000 0.337 22 Y C -0.864 174.344 175.900 -1.153 0.000 0.966 22 Y CA -0.641 56.979 58.100 -0.800 0.000 1.136 22 Y CB 1.827 39.891 38.460 -0.661 0.000 1.170 22 Y HN 0.447 nan 8.280 nan 0.000 0.470 23 Y N 3.762 123.488 120.300 -0.956 0.000 2.334 23 Y HA 0.480 5.035 4.550 0.008 0.000 0.336 23 Y C -0.921 174.440 175.900 -0.898 0.000 0.960 23 Y CA -1.501 56.003 58.100 -0.994 0.000 1.164 23 Y CB 0.474 38.056 38.460 -1.462 0.000 1.155 23 Y HN 0.395 nan 8.280 nan 0.000 0.478 24 F N 0.294 120.173 119.950 -0.118 0.000 2.425 24 F HA 0.332 4.863 4.527 0.008 0.000 0.331 24 F C 1.352 177.279 175.800 0.212 0.000 1.085 24 F CA -0.741 57.287 58.000 0.047 0.000 1.028 24 F CB 1.723 40.756 39.000 0.054 0.000 1.177 24 F HN 0.485 nan 8.300 nan 0.000 0.487 25 S N -0.816 115.133 115.700 0.414 0.000 2.425 25 S HA -0.062 4.413 4.470 0.008 0.000 0.225 25 S C 0.425 175.170 174.600 0.241 0.000 1.024 25 S CA 0.240 58.667 58.200 0.378 0.000 0.951 25 S CB -0.623 62.751 63.200 0.291 0.000 0.796 25 S HN 0.721 nan 8.310 nan 0.000 0.498 26 D N 1.287 121.800 120.400 0.188 0.000 2.377 26 D HA 0.080 4.724 4.640 0.008 0.000 0.245 26 D C 0.993 177.275 176.300 -0.030 0.000 1.196 26 D CA -0.633 53.404 54.000 0.062 0.000 0.962 26 D CB 0.929 41.743 40.800 0.025 0.000 1.127 26 D HN 0.155 nan 8.370 nan 0.000 0.471 27 L N 0.579 121.733 121.223 -0.115 0.000 2.313 27 L HA 0.044 4.389 4.340 0.008 0.000 0.214 27 L C 0.034 176.617 176.870 -0.479 0.000 1.119 27 L CA 1.074 55.780 54.840 -0.223 0.000 0.809 27 L CB -0.902 41.064 42.059 -0.155 0.000 0.933 27 L HN 0.456 nan 8.230 nan 0.000 0.449 28 N N -1.303 117.109 118.700 -0.480 0.000 2.598 28 N HA 0.240 4.985 4.740 0.008 0.000 0.309 28 N C -0.642 174.456 175.510 -0.686 0.000 1.645 28 N CA -0.487 52.161 53.050 -0.670 0.000 0.936 28 N CB -0.283 38.011 38.487 -0.322 0.000 1.323 28 N HN -0.016 nan 8.380 nan 0.000 0.497 29 F N -0.288 119.291 119.950 -0.618 0.000 3.067 29 F HA -0.269 4.262 4.527 0.008 0.000 0.279 29 F C 0.937 176.225 175.800 -0.853 0.000 0.945 29 F CA 0.377 57.530 58.000 -1.411 0.000 0.948 29 F CB -1.965 36.343 39.000 -1.153 0.000 0.898 29 F HN 0.388 nan 8.300 nan 0.000 0.746 30 Q N -0.139 119.516 119.800 -0.241 0.000 2.391 30 Q HA 0.483 4.828 4.340 0.008 0.000 0.243 30 Q C 1.275 177.394 176.000 0.199 0.000 0.874 30 Q CA 0.953 56.760 55.803 0.008 0.000 0.950 30 Q CB 0.709 29.438 28.738 -0.016 0.000 1.103 30 Q HN 0.484 nan 8.270 nan 0.000 0.544 31 A N 3.027 126.038 122.820 0.319 0.000 2.801 31 A HA 0.501 4.826 4.320 0.008 0.000 0.344 31 A C -2.451 175.342 177.584 0.348 0.000 1.322 31 A CA -1.428 50.787 52.037 0.297 0.000 0.913 31 A CB 0.154 19.274 19.000 0.199 0.000 1.140 31 A HN -0.124 nan 8.150 nan 0.000 0.487 32 P HA 0.081 nan 4.420 nan 0.000 0.263 32 P C 0.676 177.949 177.300 -0.045 0.000 1.195 32 P CA 0.209 63.235 63.100 -0.124 0.000 0.762 32 P CB 0.627 32.292 31.700 -0.058 0.000 0.799 33 M N 2.250 121.774 119.600 -0.128 0.000 2.858 33 M HA 0.134 4.619 4.480 0.008 0.000 0.255 33 M C 0.084 176.335 176.300 -0.082 0.000 1.336 33 M CA 0.997 56.295 55.300 -0.002 0.000 1.220 33 M CB 0.304 32.993 32.600 0.149 0.000 1.252 33 M HN -0.002 nan 8.290 nan 0.000 0.538 34 V N 1.262 121.006 119.914 -0.284 0.000 2.577 34 V HA 0.466 4.591 4.120 0.008 0.000 0.303 34 V C -0.737 175.128 176.094 -0.382 0.000 1.042 34 V CA -0.872 61.195 62.300 -0.388 0.000 0.872 34 V CB 2.510 33.893 31.823 -0.733 0.000 0.998 34 V HN -0.069 nan 8.190 nan 0.000 0.423 35 V N 3.898 123.619 119.914 -0.322 0.000 2.409 35 V HA 0.861 4.985 4.120 0.008 0.000 0.291 35 V C -0.012 175.930 176.094 -0.254 0.000 1.020 35 V CA -0.030 62.039 62.300 -0.386 0.000 0.848 35 V CB 1.759 33.386 31.823 -0.327 0.000 0.990 35 V HN 1.024 nan 8.190 nan 0.000 0.430 36 T N 2.696 117.109 114.554 -0.234 0.000 2.733 36 T HA 0.529 4.883 4.350 0.008 0.000 0.312 36 T C -0.962 173.751 174.700 0.021 0.000 1.590 36 T CA 0.046 62.111 62.100 -0.059 0.000 1.005 36 T CB 1.942 70.705 68.868 -0.174 0.000 1.528 36 T HN 0.923 nan 8.240 nan 0.000 0.496 37 S N 1.091 116.859 115.700 0.114 0.000 2.578 37 S HA 0.823 5.298 4.470 0.008 0.000 0.301 37 S C -0.110 174.581 174.600 0.151 0.000 1.091 37 S CA -0.441 57.843 58.200 0.140 0.000 1.032 37 S CB 1.471 64.770 63.200 0.166 0.000 1.064 37 S HN 1.188 nan 8.310 nan 0.000 0.508 38 S N 0.426 116.216 115.700 0.151 0.000 2.608 38 S HA 0.517 4.992 4.470 0.008 0.000 0.291 38 S C 1.041 175.692 174.600 0.084 0.000 1.146 38 S CA -0.086 58.186 58.200 0.119 0.000 1.043 38 S CB 0.987 64.248 63.200 0.102 0.000 1.037 38 S HN 0.969 nan 8.310 nan 0.000 0.520 39 T N -0.837 113.755 114.554 0.064 0.000 2.939 39 T HA 0.138 4.493 4.350 0.008 0.000 0.254 39 T C 1.208 175.920 174.700 0.021 0.000 1.041 39 T CA 1.024 63.154 62.100 0.050 0.000 1.142 39 T CB -0.874 68.022 68.868 0.047 0.000 0.874 39 T HN 0.929 nan 8.240 nan 0.000 0.452 40 T N -1.803 112.750 114.554 -0.002 0.000 2.735 40 T HA 0.629 4.984 4.350 0.008 0.000 0.262 40 T C 1.689 176.333 174.700 -0.094 0.000 0.955 40 T CA -0.058 62.016 62.100 -0.043 0.000 1.022 40 T CB 0.877 69.721 68.868 -0.040 0.000 1.455 40 T HN 0.100 nan 8.240 nan 0.000 0.583 41 G N -0.334 108.374 108.800 -0.154 0.000 2.625 41 G HA2 0.027 3.992 3.960 0.008 0.000 0.214 41 G HA3 0.027 3.992 3.960 0.008 0.000 0.214 41 G C 0.436 175.197 174.900 -0.232 0.000 1.132 41 G CA 0.157 45.117 45.100 -0.233 0.000 0.782 41 G HN 0.774 nan 8.290 nan 0.000 0.538 42 D N 0.744 121.053 120.400 -0.153 0.000 2.359 42 D HA 0.142 4.787 4.640 0.008 0.000 0.250 42 D C 1.149 177.433 176.300 -0.025 0.000 1.264 42 D CA -0.176 53.765 54.000 -0.098 0.000 0.911 42 D CB 0.464 41.235 40.800 -0.049 0.000 1.056 42 D HN 0.124 nan 8.370 nan 0.000 0.499 43 L N 2.191 123.409 121.223 -0.009 0.000 2.685 43 L HA 0.151 4.495 4.340 0.008 0.000 0.233 43 L C 0.785 177.827 176.870 0.286 0.000 1.173 43 L CA -0.298 54.598 54.840 0.093 0.000 0.961 43 L CB -0.061 41.846 42.059 -0.255 0.000 1.217 43 L HN 0.091 nan 8.230 nan 0.000 0.478 44 S N 1.091 116.910 115.700 0.199 0.000 2.564 44 S HA 0.389 4.864 4.470 0.008 0.000 0.278 44 S C 0.117 174.817 174.600 0.167 0.000 1.333 44 S CA 0.023 58.348 58.200 0.208 0.000 1.048 44 S CB 1.390 64.672 63.200 0.137 0.000 0.900 44 S HN 0.140 nan 8.310 nan 0.000 0.505 45 I N 4.105 124.770 120.570 0.158 0.000 2.466 45 I HA 0.277 4.452 4.170 0.008 0.000 0.279 45 I C -2.545 173.641 176.117 0.114 0.000 1.033 45 I CA -2.404 58.953 61.300 0.095 0.000 1.123 45 I CB 1.827 39.783 38.000 -0.073 0.000 1.237 45 I HN 0.314 nan 8.210 nan 0.000 0.460 46 P HA 0.034 nan 4.420 nan 0.000 0.269 46 P C 0.839 178.158 177.300 0.033 0.000 1.209 46 P CA 0.009 63.142 63.100 0.054 0.000 0.776 46 P CB 0.712 32.440 31.700 0.048 0.000 0.876 47 S N 0.743 116.429 115.700 -0.022 0.000 2.442 47 S HA -0.172 4.303 4.470 0.008 0.000 0.236 47 S C 1.767 176.354 174.600 -0.023 0.000 1.007 47 S CA 1.385 59.548 58.200 -0.062 0.000 0.965 47 S CB -1.418 61.713 63.200 -0.115 0.000 0.773 47 S HN 0.538 nan 8.310 nan 0.000 0.504 48 S N 2.999 118.695 115.700 -0.007 0.000 2.402 48 S HA -0.224 4.251 4.470 0.008 0.000 0.233 48 S C 1.543 176.141 174.600 -0.003 0.000 1.030 48 S CA 1.230 59.426 58.200 -0.006 0.000 1.003 48 S CB -0.747 62.451 63.200 -0.004 0.000 0.813 48 S HN 0.946 nan 8.310 nan 0.000 0.477 49 E N 0.602 120.816 120.200 0.024 0.000 2.437 49 E HA 0.307 4.661 4.350 0.008 0.000 0.195 49 E C 0.761 177.429 176.600 0.112 0.000 1.029 49 E CA -0.210 56.200 56.400 0.017 0.000 0.948 49 E CB -0.148 29.548 29.700 -0.007 0.000 1.082 49 E HN 0.463 nan 8.360 nan 0.000 0.456 50 L N 0.887 122.163 121.223 0.089 0.000 2.818 50 L HA 0.194 4.538 4.340 0.008 0.000 0.243 50 L C 1.828 178.737 176.870 0.066 0.000 1.185 50 L CA -0.052 54.856 54.840 0.112 0.000 0.988 50 L CB 0.140 42.221 42.059 0.036 0.000 1.292 50 L HN 0.225 nan 8.230 nan 0.000 0.519 51 E N 1.108 121.332 120.200 0.040 0.000 2.065 51 E HA -0.256 4.099 4.350 0.008 0.000 0.201 51 E C 1.177 177.803 176.600 0.042 0.000 1.016 51 E CA 1.766 58.180 56.400 0.023 0.000 0.818 51 E CB 0.252 29.955 29.700 0.005 0.000 0.749 51 E HN 0.499 nan 8.360 nan 0.000 0.453 52 N N 0.202 118.951 118.700 0.081 0.000 2.521 52 N HA -0.025 4.720 4.740 0.008 0.000 0.188 52 N C -0.201 175.395 175.510 0.144 0.000 1.146 52 N CA 0.541 53.670 53.050 0.132 0.000 0.893 52 N CB 0.257 38.865 38.487 0.202 0.000 0.975 52 N HN 0.142 nan 8.380 nan 0.000 0.451 53 I N 2.614 123.250 120.570 0.109 0.000 2.392 53 I HA 0.268 4.443 4.170 0.008 0.000 0.295 53 I C -2.120 174.018 176.117 0.036 0.000 0.985 53 I CA -3.040 58.318 61.300 0.096 0.000 1.221 53 I CB 1.257 39.341 38.000 0.140 0.000 1.366 53 I HN -0.263 nan 8.210 nan 0.000 0.467 54 P HA -0.002 nan 4.420 nan 0.000 0.264 54 P C 0.940 178.259 177.300 0.032 0.000 1.193 54 P CA 0.230 63.332 63.100 0.004 0.000 0.763 54 P CB 0.792 32.488 31.700 -0.006 0.000 0.810 55 S N 3.218 118.935 115.700 0.029 0.000 2.414 55 S HA -0.274 4.201 4.470 0.008 0.000 0.241 55 S C 1.641 176.331 174.600 0.150 0.000 1.079 55 S CA 2.340 60.573 58.200 0.055 0.000 1.087 55 S CB -0.544 62.690 63.200 0.057 0.000 0.927 55 S HN 0.704 nan 8.310 nan 0.000 0.456 56 E N 0.239 120.525 120.200 0.143 0.000 2.072 56 E HA -0.096 4.259 4.350 0.008 0.000 0.190 56 E C 1.524 178.269 176.600 0.242 0.000 0.982 56 E CA 1.450 57.963 56.400 0.188 0.000 0.803 56 E CB -0.670 29.067 29.700 0.060 0.000 0.755 56 E HN 0.667 nan 8.360 nan 0.000 0.453 57 N N 0.789 119.580 118.700 0.152 0.000 2.571 57 N HA -0.056 4.689 4.740 0.008 0.000 0.189 57 N C 1.204 176.786 175.510 0.121 0.000 1.154 57 N CA 0.534 53.683 53.050 0.165 0.000 0.907 57 N CB 0.105 38.682 38.487 0.150 0.000 0.977 57 N HN 0.293 nan 8.380 nan 0.000 0.449 58 Q N -0.367 119.430 119.800 -0.006 0.000 2.488 58 Q HA -0.039 4.305 4.340 0.008 0.000 0.211 58 Q C -0.379 175.190 176.000 -0.718 0.000 0.967 58 Q CA 0.555 56.132 55.803 -0.377 0.000 0.926 58 Q CB 0.077 28.612 28.738 -0.337 0.000 0.992 58 Q HN 0.535 nan 8.270 nan 0.000 0.506 59 Y N 0.532 120.650 120.300 -0.302 0.000 2.691 59 Y HA 0.129 4.684 4.550 0.008 0.000 0.338 59 Y C -0.409 175.472 175.900 -0.033 0.000 1.148 59 Y CA -1.006 56.977 58.100 -0.196 0.000 1.430 59 Y CB -0.217 38.207 38.460 -0.060 0.000 1.303 59 Y HN -0.064 nan 8.280 nan 0.000 0.499 60 F N 2.113 122.191 119.950 0.214 0.000 2.519 60 F HA 0.057 4.589 4.527 0.008 0.000 0.375 60 F C 1.284 177.235 175.800 0.253 0.000 1.084 60 F CA -0.312 57.830 58.000 0.237 0.000 1.147 60 F CB 0.409 39.569 39.000 0.267 0.000 1.088 60 F HN 0.504 nan 8.300 nan 0.000 0.555 61 Q N 1.130 121.154 119.800 0.373 0.000 2.402 61 Q HA 0.083 4.427 4.340 0.008 0.000 0.206 61 Q C 0.428 176.484 176.000 0.094 0.000 0.919 61 Q CA 0.492 56.405 55.803 0.183 0.000 0.923 61 Q CB 0.420 29.204 28.738 0.076 0.000 1.048 61 Q HN 0.727 nan 8.270 nan 0.000 0.515 62 S N -1.255 114.579 115.700 0.223 0.000 2.656 62 S HA 0.869 5.343 4.470 0.008 0.000 0.273 62 S C -1.388 173.485 174.600 0.455 0.000 1.168 62 S CA -0.435 57.881 58.200 0.193 0.000 0.817 62 S CB 2.270 65.241 63.200 -0.382 0.000 1.146 62 S HN 0.114 nan 8.310 nan 0.000 0.475 63 A N 0.251 123.372 122.820 0.501 0.000 2.581 63 A HA 0.704 5.029 4.320 0.008 0.000 0.294 63 A C -1.869 175.495 177.584 -0.368 0.000 1.035 63 A CA -0.737 51.231 52.037 -0.114 0.000 0.684 63 A CB 0.505 18.944 19.000 -0.935 0.000 1.282 63 A HN 1.017 nan 8.150 nan 0.000 0.417 64 I N 1.174 121.322 120.570 -0.703 0.000 2.619 64 I HA 0.533 4.708 4.170 0.008 0.000 0.292 64 I C -1.035 174.682 176.117 -0.668 0.000 1.100 64 I CA -0.416 60.568 61.300 -0.526 0.000 1.043 64 I CB 1.923 39.698 38.000 -0.374 0.000 1.239 64 I HN 0.676 nan 8.210 nan 0.000 0.420 65 W N 3.302 124.553 121.300 -0.081 0.000 2.864 65 W HA 0.662 5.326 4.660 0.008 0.000 0.343 65 W C -0.162 176.314 176.519 -0.072 0.000 1.109 65 W CA -0.727 56.570 57.345 -0.080 0.000 1.192 65 W CB 2.207 31.605 29.460 -0.102 0.000 1.426 65 W HN 0.368 nan 8.180 nan 0.000 0.529 66 S N 0.236 116.017 115.700 0.135 0.000 2.550 66 S HA 0.857 5.331 4.470 0.008 0.000 0.270 66 S C -0.358 174.186 174.600 -0.094 0.000 1.145 66 S CA 0.436 58.618 58.200 -0.031 0.000 0.852 66 S CB 1.717 64.865 63.200 -0.087 0.000 1.119 66 S HN 0.954 nan 8.310 nan 0.000 0.465 67 G N 1.859 110.500 108.800 -0.265 0.000 2.455 67 G HA2 0.418 4.383 3.960 0.008 0.000 0.223 67 G HA3 0.418 4.383 3.960 0.008 0.000 0.223 67 G C -2.198 172.342 174.900 -0.601 0.000 1.226 67 G CA -0.418 44.495 45.100 -0.311 0.000 0.948 67 G HN 0.714 nan 8.290 nan 0.000 0.478 68 F N -0.095 119.862 119.950 0.011 0.000 2.662 68 F HA 0.765 5.297 4.527 0.008 0.000 0.312 68 F C 0.028 175.833 175.800 0.007 0.000 1.113 68 F CA -0.827 57.183 58.000 0.016 0.000 0.951 68 F CB 2.097 41.107 39.000 0.017 0.000 1.344 68 F HN 0.483 nan 8.300 nan 0.000 0.462 69 I N 1.318 122.051 120.570 0.271 0.000 2.530 69 I HA 0.611 4.786 4.170 0.008 0.000 0.297 69 I C -1.294 174.967 176.117 0.239 0.000 1.011 69 I CA -0.977 60.412 61.300 0.149 0.000 1.107 69 I CB 2.181 40.227 38.000 0.077 0.000 1.285 69 I HN 0.522 nan 8.210 nan 0.000 0.436 70 K N 4.416 124.921 120.400 0.176 0.000 2.507 70 K HA 0.729 5.054 4.320 0.008 0.000 0.251 70 K C -1.793 174.939 176.600 0.221 0.000 0.943 70 K CA -0.801 55.601 56.287 0.192 0.000 0.794 70 K CB 3.043 35.610 32.500 0.111 0.000 1.188 70 K HN 0.421 nan 8.250 nan 0.000 0.428 71 V N 3.596 123.665 119.914 0.259 0.000 2.495 71 V HA 0.194 4.319 4.120 0.008 0.000 0.298 71 V C 0.908 177.115 176.094 0.187 0.000 1.031 71 V CA -0.615 61.838 62.300 0.255 0.000 0.871 71 V CB 1.629 33.610 31.823 0.264 0.000 0.988 71 V HN 0.979 nan 8.190 nan 0.000 0.432 72 K N 4.065 124.561 120.400 0.159 0.000 2.288 72 K HA 0.092 4.416 4.320 0.008 0.000 0.201 72 K C 0.147 176.810 176.600 0.104 0.000 1.048 72 K CA 0.998 57.354 56.287 0.115 0.000 0.956 72 K CB 0.204 32.763 32.500 0.098 0.000 0.746 72 K HN 0.556 nan 8.250 nan 0.000 0.461 73 K N 0.525 120.998 120.400 0.122 0.000 2.581 73 K HA 0.200 4.524 4.320 0.008 0.000 0.249 73 K C -1.247 175.430 176.600 0.128 0.000 0.966 73 K CA -0.391 55.956 56.287 0.100 0.000 0.811 73 K CB 2.175 34.714 32.500 0.065 0.000 1.223 73 K HN -0.112 nan 8.250 nan 0.000 0.438 74 S N 2.115 117.884 115.700 0.114 0.000 2.561 74 S HA -0.013 4.462 4.470 0.008 0.000 0.294 74 S C -0.148 174.493 174.600 0.069 0.000 1.294 74 S CA 0.567 58.840 58.200 0.121 0.000 1.055 74 S CB 0.129 63.382 63.200 0.088 0.000 0.819 74 S HN 0.648 nan 8.310 nan 0.000 0.503 75 D N 0.405 120.846 120.400 0.068 0.000 2.890 75 D HA 0.187 4.831 4.640 0.008 0.000 0.306 75 D C -1.723 174.454 176.300 -0.204 0.000 1.280 75 D CA -0.521 53.395 54.000 -0.141 0.000 0.742 75 D CB 0.824 41.418 40.800 -0.344 0.000 1.266 75 D HN 0.483 nan 8.370 nan 0.000 0.433 76 E N 0.520 120.467 120.200 -0.422 0.000 2.151 76 E HA 0.502 4.857 4.350 0.008 0.000 0.275 76 E C -0.971 175.266 176.600 -0.605 0.000 0.936 76 E CA -0.512 55.696 56.400 -0.321 0.000 0.777 76 E CB 1.482 31.067 29.700 -0.192 0.000 1.108 76 E HN 0.219 nan 8.360 nan 0.000 0.401 77 Y N 0.375 120.547 120.300 -0.214 0.000 2.562 77 Y HA 0.474 5.029 4.550 0.008 0.000 0.343 77 Y C 0.118 175.815 175.900 -0.338 0.000 1.025 77 Y CA -0.901 56.990 58.100 -0.348 0.000 1.082 77 Y CB 2.264 40.429 38.460 -0.491 0.000 1.264 77 Y HN 0.256 nan 8.280 nan 0.000 0.478 78 T N 2.535 116.973 114.554 -0.192 0.000 2.840 78 T HA 0.514 4.869 4.350 0.008 0.000 0.287 78 T C -1.140 173.476 174.700 -0.139 0.000 0.991 78 T CA -0.689 61.343 62.100 -0.113 0.000 0.964 78 T CB 0.192 69.031 68.868 -0.048 0.000 0.954 78 T HN 0.207 nan 8.240 nan 0.000 0.438 79 F N 1.932 121.986 119.950 0.174 0.000 2.399 79 F HA 0.764 5.296 4.527 0.008 0.000 0.334 79 F C 0.659 176.524 175.800 0.108 0.000 1.097 79 F CA -0.637 57.465 58.000 0.170 0.000 1.076 79 F CB 1.258 40.326 39.000 0.115 0.000 1.162 79 F HN 0.707 nan 8.300 nan 0.000 0.495 80 A N 1.064 124.068 122.820 0.307 0.000 2.594 80 A HA 0.861 5.186 4.320 0.008 0.000 0.291 80 A C -0.626 177.067 177.584 0.181 0.000 1.105 80 A CA -0.476 51.668 52.037 0.178 0.000 0.694 80 A CB 1.692 20.745 19.000 0.088 0.000 1.291 80 A HN 0.772 nan 8.150 nan 0.000 0.410 81 T N -2.451 112.141 114.554 0.063 0.000 2.865 81 T HA 0.545 4.900 4.350 0.008 0.000 0.294 81 T C 0.826 175.459 174.700 -0.111 0.000 1.119 81 T CA 0.293 62.328 62.100 -0.107 0.000 1.007 81 T CB 1.138 69.779 68.868 -0.378 0.000 1.225 81 T HN 0.638 nan 8.240 nan 0.000 0.515 82 S N 0.358 115.901 115.700 -0.262 0.000 2.440 82 S HA 0.192 4.667 4.470 0.008 0.000 0.238 82 S C 1.113 175.699 174.600 -0.022 0.000 1.010 82 S CA 0.953 59.091 58.200 -0.103 0.000 0.972 82 S CB -0.464 62.653 63.200 -0.139 0.000 0.774 82 S HN 1.209 nan 8.310 nan 0.000 0.501 83 A N 0.586 123.404 122.820 -0.004 0.000 3.300 83 A HA 0.367 4.692 4.320 0.008 0.000 0.300 83 A C 0.179 177.915 177.584 0.253 0.000 1.099 83 A CA -0.585 51.587 52.037 0.225 0.000 0.846 83 A CB 0.462 19.737 19.000 0.458 0.000 1.255 83 A HN 0.004 nan 8.150 nan 0.000 0.519 84 D N 1.059 121.535 120.400 0.127 0.000 2.228 84 D HA -0.208 4.436 4.640 0.008 0.000 0.203 84 D C 1.771 178.130 176.300 0.098 0.000 0.988 84 D CA 1.860 55.925 54.000 0.107 0.000 0.864 84 D CB 0.061 40.891 40.800 0.050 0.000 0.928 84 D HN 0.920 nan 8.370 nan 0.000 0.469 85 N N -0.180 118.561 118.700 0.068 0.000 2.309 85 N HA -0.177 4.568 4.740 0.008 0.000 0.182 85 N C 0.616 176.004 175.510 -0.204 0.000 1.018 85 N CA 0.784 53.775 53.050 -0.098 0.000 0.876 85 N CB -0.325 38.038 38.487 -0.207 0.000 0.972 85 N HN 0.301 nan 8.380 nan 0.000 0.434 86 H N -0.295 118.868 119.070 0.155 0.000 2.469 86 H HA 0.461 5.021 4.556 0.008 0.000 0.286 86 H C -0.755 174.708 175.328 0.224 0.000 1.106 86 H CA -0.404 55.713 56.048 0.115 0.000 1.055 86 H CB 0.631 30.419 29.762 0.042 0.000 1.618 86 H HN -0.023 nan 8.280 nan 0.000 0.559 87 V N 0.309 120.411 119.914 0.313 0.000 3.040 87 V HA 0.518 4.643 4.120 0.008 0.000 0.312 87 V C -0.233 175.931 176.094 0.115 0.000 1.115 87 V CA -0.744 61.754 62.300 0.331 0.000 0.998 87 V CB 2.568 34.653 31.823 0.436 0.000 1.042 87 V HN 0.242 nan 8.190 nan 0.000 0.433 88 T N 4.045 118.624 114.554 0.041 0.000 3.031 88 T HA 0.543 4.898 4.350 0.008 0.000 0.305 88 T C -0.731 173.669 174.700 -0.500 0.000 0.985 88 T CA -0.271 61.632 62.100 -0.328 0.000 1.008 88 T CB 1.250 69.890 68.868 -0.380 0.000 1.005 88 T HN 0.680 nan 8.240 nan 0.000 0.444 89 M N 3.366 122.619 119.600 -0.579 0.000 2.530 89 M HA 0.685 5.170 4.480 0.008 0.000 0.307 89 M C -1.872 174.144 176.300 -0.473 0.000 1.161 89 M CA -0.561 54.551 55.300 -0.312 0.000 0.903 89 M CB 2.111 34.647 32.600 -0.107 0.000 1.711 89 M HN 0.607 nan 8.290 nan 0.000 0.451 90 W N 3.243 124.522 121.300 -0.035 0.000 2.936 90 W HA 0.658 5.322 4.660 0.008 0.000 0.338 90 W C -1.712 174.764 176.519 -0.073 0.000 1.121 90 W CA -0.869 56.456 57.345 -0.033 0.000 1.209 90 W CB 1.993 31.440 29.460 -0.022 0.000 1.420 90 W HN 0.336 nan 8.180 nan 0.000 0.516 91 V N 2.567 122.586 119.914 0.175 0.000 2.443 91 V HA 0.124 4.249 4.120 0.008 0.000 0.293 91 V C -0.118 176.089 176.094 0.189 0.000 1.021 91 V CA -0.505 61.858 62.300 0.105 0.000 0.848 91 V CB 1.378 33.206 31.823 0.008 0.000 0.998 91 V HN 0.699 nan 8.190 nan 0.000 0.424 92 D N 3.291 123.810 120.400 0.199 0.000 2.945 92 D HA -0.178 4.467 4.640 0.008 0.000 0.225 92 D C 0.638 177.025 176.300 0.145 0.000 1.158 92 D CA 1.503 55.618 54.000 0.192 0.000 0.805 92 D CB -0.623 40.330 40.800 0.254 0.000 1.098 92 D HN 0.937 nan 8.370 nan 0.000 0.426 93 D N -1.359 119.129 120.400 0.145 0.000 3.006 93 D HA -0.230 4.415 4.640 0.008 0.000 0.205 93 D C 0.339 176.796 176.300 0.262 0.000 1.075 93 D CA 1.362 55.434 54.000 0.121 0.000 1.000 93 D CB -1.140 39.669 40.800 0.015 0.000 1.097 93 D HN 0.694 nan 8.370 nan 0.000 0.426 94 Q N 1.200 121.155 119.800 0.259 0.000 2.377 94 Q HA 0.218 4.563 4.340 0.008 0.000 0.249 94 Q C -0.107 176.026 176.000 0.223 0.000 1.005 94 Q CA -0.333 55.603 55.803 0.221 0.000 0.912 94 Q CB 0.743 29.577 28.738 0.160 0.000 1.223 94 Q HN 0.197 nan 8.270 nan 0.000 0.459 95 E N 3.295 123.615 120.200 0.201 0.000 2.415 95 E HA -0.010 4.345 4.350 0.008 0.000 0.260 95 E C -0.276 176.261 176.600 -0.105 0.000 1.016 95 E CA -0.118 56.201 56.400 -0.136 0.000 0.924 95 E CB 0.809 30.400 29.700 -0.182 0.000 0.961 95 E HN 0.659 nan 8.360 nan 0.000 0.459 96 V N 5.674 125.497 119.914 -0.151 0.000 3.048 96 V HA 0.151 4.275 4.120 0.008 0.000 0.241 96 V C 0.721 176.787 176.094 -0.047 0.000 1.129 96 V CA 0.433 62.716 62.300 -0.028 0.000 1.128 96 V CB 0.228 32.099 31.823 0.080 0.000 0.849 96 V HN 0.592 nan 8.190 nan 0.000 0.475 97 I N -0.510 119.975 120.570 -0.140 0.000 2.957 97 I HA 0.461 4.636 4.170 0.008 0.000 0.310 97 I C -0.408 175.607 176.117 -0.170 0.000 1.063 97 I CA -0.463 60.779 61.300 -0.096 0.000 1.033 97 I CB 2.250 40.229 38.000 -0.034 0.000 1.230 97 I HN 0.201 nan 8.210 nan 0.000 0.447 104 N N 2.011 120.738 118.700 0.046 0.000 2.381 104 N HA 0.511 5.256 4.740 0.008 0.000 0.294 104 N C -1.015 174.525 175.510 0.051 0.000 1.216 104 N CA -1.233 51.838 53.050 0.035 0.000 0.803 104 N CB 1.137 39.642 38.487 0.030 0.000 1.372 104 N HN 0.541 nan 8.380 nan 0.000 0.500 105 K N 0.925 121.338 120.400 0.020 0.000 2.319 105 K HA 0.364 4.689 4.320 0.008 0.000 0.265 105 K C -1.017 175.609 176.600 0.043 0.000 1.000 105 K CA -0.046 56.245 56.287 0.006 0.000 0.943 105 K CB 0.502 32.977 32.500 -0.042 0.000 0.950 105 K HN 0.533 nan 8.250 nan 0.000 0.485 106 I N 2.845 123.452 120.570 0.062 0.000 2.644 106 I HA 0.265 4.440 4.170 0.008 0.000 0.291 106 I C -1.138 175.031 176.117 0.088 0.000 1.180 106 I CA -0.973 60.387 61.300 0.100 0.000 1.040 106 I CB 1.588 39.706 38.000 0.197 0.000 1.255 106 I HN 0.734 nan 8.210 nan 0.000 0.422 107 R N 6.253 126.784 120.500 0.051 0.000 2.390 107 R HA 0.564 4.909 4.340 0.008 0.000 0.291 107 R C -1.782 174.525 176.300 0.011 0.000 1.070 107 R CA -0.296 55.832 56.100 0.047 0.000 1.014 107 R CB 0.815 31.136 30.300 0.035 0.000 1.007 107 R HN 0.502 nan 8.270 nan 0.000 0.466 108 L N 4.361 125.623 121.223 0.065 0.000 2.372 108 L HA 0.318 4.663 4.340 0.008 0.000 0.274 108 L C -0.571 176.431 176.870 0.219 0.000 0.988 108 L CA -0.397 54.413 54.840 -0.051 0.000 0.833 108 L CB 1.725 43.735 42.059 -0.081 0.000 1.236 108 L HN 0.631 nan 8.230 nan 0.000 0.410 109 E N 2.102 122.510 120.200 0.347 0.000 2.366 109 E HA 0.204 4.558 4.350 0.008 0.000 0.266 109 E C -0.215 176.551 176.600 0.276 0.000 1.051 109 E CA -0.726 55.837 56.400 0.272 0.000 0.884 109 E CB 0.867 30.703 29.700 0.227 0.000 1.006 109 E HN 0.393 nan 8.360 nan 0.000 0.417 110 K N -0.587 119.921 120.400 0.180 0.000 2.368 110 K HA 0.415 4.740 4.320 0.008 0.000 0.282 110 K C 0.810 177.472 176.600 0.103 0.000 1.035 110 K CA 0.122 56.496 56.287 0.146 0.000 0.973 110 K CB 0.456 33.021 32.500 0.107 0.000 0.957 110 K HN 0.608 nan 8.250 nan 0.000 0.474 111 G N 1.817 110.669 108.800 0.085 0.000 2.144 111 G HA2 -0.239 3.725 3.960 0.008 0.000 0.218 111 G HA3 -0.239 3.725 3.960 0.008 0.000 0.218 111 G C -0.384 174.505 174.900 -0.018 0.000 0.988 111 G CA -0.321 44.797 45.100 0.030 0.000 0.659 111 G HN 0.597 nan 8.290 nan 0.000 0.522 112 R N -0.481 120.008 120.500 -0.019 0.000 2.599 112 R HA 0.659 5.004 4.340 0.008 0.000 0.295 112 R C -0.248 175.871 176.300 -0.302 0.000 0.963 112 R CA -0.803 55.167 56.100 -0.216 0.000 0.883 112 R CB 1.462 31.563 30.300 -0.332 0.000 1.171 112 R HN 0.165 nan 8.270 nan 0.000 0.450 113 L N 3.664 124.647 121.223 -0.400 0.000 2.289 113 L HA 0.418 4.763 4.340 0.008 0.000 0.285 113 L C -1.003 175.658 176.870 -0.348 0.000 1.049 113 L CA -0.643 54.018 54.840 -0.298 0.000 0.804 113 L CB 0.733 42.507 42.059 -0.474 0.000 1.195 113 L HN 0.473 nan 8.230 nan 0.000 0.428 114 Y N 2.089 122.509 120.300 0.199 0.000 2.328 114 Y HA 0.243 4.798 4.550 0.008 0.000 0.337 114 Y C 0.344 176.454 175.900 0.350 0.000 0.966 114 Y CA -0.551 57.693 58.100 0.240 0.000 1.136 114 Y CB 1.306 39.868 38.460 0.169 0.000 1.170 114 Y HN 0.477 nan 8.280 nan 0.000 0.470 115 Q N 4.097 124.172 119.800 0.460 0.000 2.337 115 Q HA 0.298 4.643 4.340 0.008 0.000 0.270 115 Q C -0.856 175.145 176.000 0.001 0.000 1.002 115 Q CA 0.305 56.165 55.803 0.095 0.000 0.888 115 Q CB 0.629 29.387 28.738 0.033 0.000 1.222 115 Q HN 0.730 nan 8.270 nan 0.000 0.400 116 I N 2.859 123.346 120.570 -0.138 0.000 2.603 116 I HA 0.454 4.628 4.170 0.008 0.000 0.300 116 I C -0.514 175.575 176.117 -0.048 0.000 1.017 116 I CA -0.858 60.395 61.300 -0.078 0.000 1.098 116 I CB 2.030 39.961 38.000 -0.114 0.000 1.279 116 I HN 0.400 nan 8.210 nan 0.000 0.437 117 K N 5.933 126.385 120.400 0.088 0.000 2.615 117 K HA 0.607 4.932 4.320 0.008 0.000 0.249 117 K C -1.926 174.898 176.600 0.373 0.000 0.977 117 K CA -0.210 56.170 56.287 0.156 0.000 0.833 117 K CB 1.321 33.852 32.500 0.053 0.000 1.208 117 K HN 0.582 nan 8.250 nan 0.000 0.443 118 I N 3.739 124.509 120.570 0.334 0.000 2.406 118 I HA 0.333 4.508 4.170 0.008 0.000 0.290 118 I C -0.524 175.862 176.117 0.447 0.000 0.999 118 I CA -0.850 60.696 61.300 0.410 0.000 1.124 118 I CB 1.991 40.253 38.000 0.437 0.000 1.289 118 I HN 0.602 nan 8.210 nan 0.000 0.441 119 Q N 6.239 126.297 119.800 0.430 0.000 2.306 119 Q HA 0.459 4.804 4.340 0.008 0.000 0.265 119 Q C -2.041 174.255 176.000 0.495 0.000 1.022 119 Q CA -0.679 55.338 55.803 0.356 0.000 0.853 119 Q CB 2.653 31.615 28.738 0.374 0.000 1.327 119 Q HN 0.633 nan 8.270 nan 0.000 0.449 120 Y N 1.934 122.447 120.300 0.356 0.000 2.401 120 Y HA 0.351 4.905 4.550 0.008 0.000 0.330 120 Y C -1.819 174.253 175.900 0.287 0.000 1.071 120 Y CA -0.359 57.940 58.100 0.332 0.000 1.049 120 Y CB 1.986 40.596 38.460 0.250 0.000 1.239 120 Y HN 0.677 nan 8.280 nan 0.000 0.437 121 Q N 5.144 124.720 119.800 -0.373 0.000 2.331 121 Q HA 0.578 4.922 4.340 0.008 0.000 0.272 121 Q C -1.505 174.188 176.000 -0.512 0.000 1.062 121 Q CA -1.196 54.367 55.803 -0.399 0.000 0.806 121 Q CB 3.051 31.666 28.738 -0.204 0.000 1.312 121 Q HN 0.682 nan 8.270 nan 0.000 0.431 122 R N 1.505 121.774 120.500 -0.384 0.000 2.921 122 R HA 0.070 4.415 4.340 0.008 0.000 0.269 122 R C 0.232 176.485 176.300 -0.078 0.000 1.696 122 R CA 0.008 55.958 56.100 -0.249 0.000 1.161 122 R CB 0.621 30.718 30.300 -0.339 0.000 1.337 122 R HN 0.806 nan 8.270 nan 0.000 0.496 123 E N 2.314 122.490 120.200 -0.040 0.000 2.097 123 E HA -0.267 4.087 4.350 0.008 0.000 0.196 123 E C -0.019 176.584 176.600 0.005 0.000 1.000 123 E CA 1.189 57.579 56.400 -0.017 0.000 0.804 123 E CB 0.184 29.876 29.700 -0.012 0.000 0.740 123 E HN 0.594 nan 8.360 nan 0.000 0.454 124 N N 0.645 119.357 118.700 0.020 0.000 2.920 124 N HA 0.142 4.886 4.740 0.008 0.000 0.310 124 N C -2.550 172.998 175.510 0.062 0.000 1.384 124 N CA -1.471 51.597 53.050 0.030 0.000 1.083 124 N CB 0.513 39.020 38.487 0.033 0.000 1.389 124 N HN -0.071 nan 8.380 nan 0.000 0.521 125 P HA 0.048 nan 4.420 nan 0.000 0.270 125 P C 0.211 177.659 177.300 0.246 0.000 1.242 125 P CA 0.073 63.295 63.100 0.203 0.000 0.768 125 P CB 1.556 33.441 31.700 0.308 0.000 0.820 126 T N 1.198 115.880 114.554 0.213 0.000 2.990 126 T HA 0.062 4.416 4.350 0.008 0.000 0.250 126 T C 0.425 175.285 174.700 0.266 0.000 1.041 126 T CA 0.191 62.417 62.100 0.210 0.000 1.010 126 T CB 0.103 69.038 68.868 0.112 0.000 1.003 126 T HN 0.398 nan 8.240 nan 0.000 0.499 127 E N 0.773 121.079 120.200 0.176 0.000 2.222 127 E HA 0.451 4.806 4.350 0.008 0.000 0.267 127 E C -0.779 175.698 176.600 -0.206 0.000 0.963 127 E CA -0.741 55.670 56.400 0.018 0.000 0.837 127 E CB 1.189 30.907 29.700 0.030 0.000 1.183 127 E HN 0.169 nan 8.360 nan 0.000 0.403 128 K N 0.651 120.813 120.400 -0.397 0.000 2.168 128 K HA 0.580 4.904 4.320 0.008 0.000 0.239 128 K C 0.103 176.481 176.600 -0.370 0.000 0.999 128 K CA -0.163 55.734 56.287 -0.650 0.000 0.900 128 K CB 1.434 33.524 32.500 -0.682 0.000 1.111 128 K HN 0.812 nan 8.250 nan 0.000 0.452 129 G N 0.177 108.674 108.800 -0.504 0.000 2.645 129 G HA2 -0.236 3.729 3.960 0.008 0.000 0.246 129 G HA3 -0.236 3.729 3.960 0.008 0.000 0.246 129 G C -1.514 173.409 174.900 0.039 0.000 1.322 129 G CA -0.304 44.646 45.100 -0.251 0.000 0.898 129 G HN 0.451 nan 8.290 nan 0.000 0.573 130 L N -0.335 121.022 121.223 0.224 0.000 2.493 130 L HA 0.728 5.072 4.340 0.008 0.000 0.265 130 L C -1.354 175.659 176.870 0.237 0.000 0.954 130 L CA -0.507 54.512 54.840 0.298 0.000 0.844 130 L CB 2.271 44.622 42.059 0.487 0.000 1.302 130 L HN 0.824 nan 8.230 nan 0.000 0.405 131 D N 3.786 124.312 120.400 0.210 0.000 2.460 131 D HA 0.473 5.117 4.640 0.008 0.000 0.232 131 D C -1.792 174.645 176.300 0.230 0.000 1.079 131 D CA 0.223 54.329 54.000 0.176 0.000 0.864 131 D CB 0.456 41.330 40.800 0.125 0.000 1.048 131 D HN 0.326 nan 8.370 nan 0.000 0.523 132 F N 3.267 123.217 119.950 -0.001 0.000 2.653 132 F HA 0.398 4.929 4.527 0.008 0.000 0.327 132 F C -1.225 174.479 175.800 -0.160 0.000 1.195 132 F CA -0.673 57.274 58.000 -0.089 0.000 0.993 132 F CB 1.065 39.954 39.000 -0.184 0.000 1.259 132 F HN 0.033 nan 8.300 nan 0.000 0.478 133 K N 5.305 125.484 120.400 -0.368 0.000 2.267 133 K HA 0.680 5.005 4.320 0.008 0.000 0.246 133 K C -1.816 174.443 176.600 -0.569 0.000 0.954 133 K CA -1.320 54.720 56.287 -0.412 0.000 0.824 133 K CB 2.811 35.047 32.500 -0.440 0.000 1.167 133 K HN 0.536 nan 8.250 nan 0.000 0.431 134 L N 2.584 123.493 121.223 -0.524 0.000 2.305 134 L HA 0.429 4.773 4.340 0.008 0.000 0.284 134 L C -1.680 174.973 176.870 -0.361 0.000 1.013 134 L CA -0.173 54.458 54.840 -0.348 0.000 0.819 134 L CB 0.422 42.317 42.059 -0.273 0.000 1.227 134 L HN 0.474 nan 8.230 nan 0.000 0.417 135 Y N 3.552 123.847 120.300 -0.008 0.000 2.621 135 Y HA 0.805 5.360 4.550 0.008 0.000 0.334 135 Y C -0.719 175.347 175.900 0.277 0.000 1.074 135 Y CA -0.337 57.831 58.100 0.113 0.000 1.149 135 Y CB 1.714 40.224 38.460 0.083 0.000 1.302 135 Y HN 0.650 nan 8.280 nan 0.000 0.501 136 W N -0.669 120.740 121.300 0.182 0.000 3.479 136 W HA 0.669 5.334 4.660 0.007 0.000 0.304 136 W C -2.276 174.265 176.519 0.038 0.000 1.243 136 W CA -1.792 55.551 57.345 -0.003 0.000 1.202 136 W CB 0.544 29.885 29.460 -0.198 0.000 1.346 136 W HN 0.408 nan 8.180 nan 0.000 0.539 137 T N 3.708 118.283 114.554 0.036 0.000 2.807 137 T HA 0.371 4.725 4.350 0.008 0.000 0.279 137 T C 0.048 174.600 174.700 -0.246 0.000 0.993 137 T CA -0.335 61.706 62.100 -0.097 0.000 0.970 137 T CB 1.840 70.666 68.868 -0.070 0.000 0.950 137 T HN 0.440 nan 8.240 nan 0.000 0.441 138 D N 1.234 121.413 120.400 -0.367 0.000 2.425 138 D HA 0.184 4.829 4.640 0.008 0.000 0.274 138 D C 1.627 177.663 176.300 -0.440 0.000 1.242 138 D CA -0.461 53.147 54.000 -0.655 0.000 1.060 138 D CB -0.126 40.281 40.800 -0.655 0.000 1.112 138 D HN 0.382 nan 8.370 nan 0.000 0.561 139 S N -1.227 114.208 115.700 -0.442 0.000 2.359 139 S HA -0.199 4.275 4.470 0.008 0.000 0.224 139 S C 1.019 175.501 174.600 -0.197 0.000 1.035 139 S CA 0.709 58.741 58.200 -0.279 0.000 1.018 139 S CB -0.758 62.295 63.200 -0.244 0.000 0.876 139 S HN 0.574 nan 8.310 nan 0.000 0.448 140 Q N 1.461 121.149 119.800 -0.187 0.000 2.454 140 Q HA 0.209 4.553 4.340 0.008 0.000 0.247 140 Q C -0.118 175.803 176.000 -0.132 0.000 1.028 140 Q CA -0.125 55.598 55.803 -0.133 0.000 0.910 140 Q CB 0.131 28.799 28.738 -0.116 0.000 1.276 140 Q HN 0.445 nan 8.270 nan 0.000 0.489 141 N N 1.768 120.410 118.700 -0.097 0.000 2.652 141 N HA -0.023 4.722 4.740 0.008 0.000 0.259 141 N C -0.565 174.900 175.510 -0.074 0.000 1.240 141 N CA 0.108 53.105 53.050 -0.087 0.000 0.951 141 N CB 0.225 38.671 38.487 -0.068 0.000 1.281 141 N HN 0.226 nan 8.380 nan 0.000 0.507 142 K N 1.836 122.182 120.400 -0.090 0.000 2.292 142 K HA 0.075 4.400 4.320 0.008 0.000 0.290 142 K C -0.353 176.218 176.600 -0.049 0.000 1.083 142 K CA -0.235 56.014 56.287 -0.062 0.000 0.918 142 K CB 0.502 32.958 32.500 -0.073 0.000 1.089 142 K HN -0.033 nan 8.250 nan 0.000 0.473 143 K N 4.934 125.338 120.400 0.006 0.000 2.244 143 K HA 0.179 4.503 4.320 0.008 0.000 0.260 143 K C -1.354 175.350 176.600 0.174 0.000 0.951 143 K CA -0.413 55.919 56.287 0.075 0.000 0.826 143 K CB 1.109 33.630 32.500 0.034 0.000 1.108 143 K HN 0.890 nan 8.250 nan 0.000 0.433 144 E N 1.565 121.954 120.200 0.316 0.000 2.390 144 E HA 0.163 4.518 4.350 0.008 0.000 0.280 144 E C -1.144 175.682 176.600 0.377 0.000 0.992 144 E CA -1.074 55.535 56.400 0.347 0.000 0.790 144 E CB 1.217 31.058 29.700 0.235 0.000 1.248 144 E HN 0.128 nan 8.360 nan 0.000 0.447 145 V N 2.954 122.946 119.914 0.129 0.000 2.557 145 V HA -0.016 4.108 4.120 0.008 0.000 0.301 145 V C 0.720 176.787 176.094 -0.043 0.000 1.026 145 V CA 0.284 62.454 62.300 -0.217 0.000 1.137 145 V CB -0.159 31.477 31.823 -0.311 0.000 0.917 145 V HN 0.554 nan 8.190 nan 0.000 0.484 146 I N 5.086 125.549 120.570 -0.180 0.000 2.752 146 I HA 0.015 4.190 4.170 0.008 0.000 0.289 146 I C 1.124 177.166 176.117 -0.123 0.000 1.197 146 I CA 0.492 61.622 61.300 -0.283 0.000 1.432 146 I CB 0.362 37.966 38.000 -0.659 0.000 1.359 146 I HN 0.846 nan 8.210 nan 0.000 0.571 147 S N 3.873 119.572 115.700 -0.002 0.000 2.624 147 S HA 0.152 4.627 4.470 0.008 0.000 0.263 147 S C 1.150 175.745 174.600 -0.009 0.000 1.287 147 S CA -0.399 57.815 58.200 0.023 0.000 0.990 147 S CB 1.507 64.761 63.200 0.090 0.000 0.950 147 S HN 0.649 nan 8.310 nan 0.000 0.561 148 S N 1.028 116.735 115.700 0.012 0.000 2.419 148 S HA -0.108 4.367 4.470 0.008 0.000 0.233 148 S C 1.004 175.624 174.600 0.032 0.000 1.016 148 S CA 1.365 59.576 58.200 0.018 0.000 0.974 148 S CB -0.760 62.459 63.200 0.031 0.000 0.786 148 S HN 0.822 nan 8.310 nan 0.000 0.492 149 D N 1.963 122.391 120.400 0.048 0.000 2.218 149 D HA -0.037 4.608 4.640 0.008 0.000 0.204 149 D C 1.424 177.766 176.300 0.071 0.000 0.976 149 D CA 0.828 54.867 54.000 0.065 0.000 0.853 149 D CB -0.265 40.585 40.800 0.084 0.000 0.939 149 D HN 0.407 nan 8.370 nan 0.000 0.481 150 N N -0.409 118.319 118.700 0.047 0.000 2.282 150 N HA 0.097 4.842 4.740 0.008 0.000 0.185 150 N C 0.194 175.694 175.510 -0.017 0.000 1.099 150 N CA 0.061 53.127 53.050 0.027 0.000 0.878 150 N CB 1.320 39.790 38.487 -0.028 0.000 0.993 150 N HN 0.198 nan 8.380 nan 0.000 0.481 151 L N 1.204 122.415 121.223 -0.019 0.000 2.344 151 L HA 0.431 4.776 4.340 0.008 0.000 0.272 151 L C 0.029 176.942 176.870 0.071 0.000 1.035 151 L CA -0.663 54.178 54.840 0.001 0.000 0.807 151 L CB 1.641 43.674 42.059 -0.043 0.000 1.237 151 L HN 0.036 nan 8.230 nan 0.000 0.442 152 Q N 1.408 121.280 119.800 0.120 0.000 2.426 152 Q HA 0.439 4.783 4.340 0.008 0.000 0.278 152 Q C -1.799 174.328 176.000 0.211 0.000 1.007 152 Q CA -1.002 54.909 55.803 0.179 0.000 0.850 152 Q CB 1.770 30.627 28.738 0.199 0.000 1.427 152 Q HN 0.276 nan 8.270 nan 0.000 0.391 153 L N 3.060 124.429 121.223 0.244 0.000 2.482 153 L HA 0.313 4.658 4.340 0.008 0.000 0.273 153 L C -1.901 175.068 176.870 0.164 0.000 1.228 153 L CA -0.919 54.048 54.840 0.210 0.000 0.827 153 L CB -0.315 41.968 42.059 0.373 0.000 1.099 153 L HN 0.644 nan 8.230 nan 0.000 0.494 154 P HA 0.007 nan 4.420 nan 0.000 0.272 154 P C -0.748 176.477 177.300 -0.125 0.000 1.240 154 P CA -0.452 62.576 63.100 -0.120 0.000 0.791 154 P CB 0.460 32.012 31.700 -0.247 0.000 0.978 155 E N 1.122 121.348 120.200 0.044 0.000 1.802 155 E HA 0.122 4.476 4.350 0.008 0.000 0.265 155 E C -0.158 176.317 176.600 -0.207 0.000 1.168 155 E CA 0.046 56.423 56.400 -0.039 0.000 1.033 155 E CB -1.526 28.247 29.700 0.121 0.000 1.095 155 E HN 0.285 nan 8.360 nan 0.000 0.436 156 L N 4.400 125.247 121.223 -0.626 0.000 2.803 156 L HA 0.115 4.460 4.340 0.008 0.000 0.241 156 L C 0.498 177.510 176.870 0.237 0.000 1.404 156 L CA 0.053 54.703 54.840 -0.315 0.000 1.211 156 L CB -0.497 41.246 42.059 -0.527 0.000 1.585 156 L HN 0.090 nan 8.230 nan 0.000 0.430 157 K N 0.402 120.906 120.400 0.175 0.000 2.211 157 K HA 0.317 4.641 4.320 0.008 0.000 0.237 157 K C -0.236 176.121 176.600 -0.404 0.000 1.002 157 K CA -0.800 55.537 56.287 0.083 0.000 0.885 157 K CB 1.268 33.781 32.500 0.022 0.000 1.136 157 K HN 0.111 nan 8.250 nan 0.000 0.448 158 Q N 1.229 120.326 119.800 -1.172 0.000 2.386 158 Q HA -0.020 4.324 4.340 0.008 0.000 0.282 158 Q C -0.760 175.016 176.000 -0.373 0.000 1.050 158 Q CA 0.708 55.998 55.803 -0.856 0.000 0.918 158 Q CB 0.575 28.755 28.738 -0.931 0.000 1.266 158 Q HN 0.220 nan 8.270 nan 0.000 0.423 159 K N 1.005 121.275 120.400 -0.216 0.000 2.087 159 K HA 0.302 4.627 4.320 0.008 0.000 0.255 159 K C -0.296 176.232 176.600 -0.120 0.000 0.988 159 K CA -0.559 55.648 56.287 -0.134 0.000 0.915 159 K CB 1.427 33.878 32.500 -0.082 0.000 1.043 159 K HN 0.565 nan 8.250 nan 0.000 0.457 160 S N 0.218 115.861 115.700 -0.095 0.000 2.617 160 S HA 0.094 4.569 4.470 0.008 0.000 0.255 160 S C 0.278 174.840 174.600 -0.063 0.000 1.318 160 S CA -0.735 57.418 58.200 -0.080 0.000 0.978 160 S CB 0.744 63.904 63.200 -0.066 0.000 0.961 160 S HN 0.496 nan 8.310 nan 0.000 0.582 176 P HA 0.535 nan 4.420 nan 0.000 0.273 176 P C -0.931 176.292 177.300 -0.128 0.000 1.319 176 P CA 0.439 63.456 63.100 -0.139 0.000 0.885 176 P CB 0.509 32.156 31.700 -0.088 0.000 1.015 177 D N 2.212 122.540 120.400 -0.120 0.000 2.668 177 D HA 0.101 4.746 4.640 0.008 0.000 0.247 177 D C 0.995 177.259 176.300 -0.059 0.000 1.268 177 D CA -0.440 53.505 54.000 -0.093 0.000 0.842 177 D CB 0.392 41.115 40.800 -0.128 0.000 1.399 177 D HN -0.039 nan 8.370 nan 0.000 0.530 178 R N 0.387 120.864 120.500 -0.037 0.000 2.133 178 R HA -0.167 4.177 4.340 0.008 0.000 0.247 178 R C 0.802 177.105 176.300 0.006 0.000 1.151 178 R CA 2.064 58.153 56.100 -0.019 0.000 0.971 178 R CB 0.008 30.304 30.300 -0.007 0.000 0.866 178 R HN 0.372 nan 8.270 nan 0.000 0.447 179 D N -1.739 118.682 120.400 0.034 0.000 2.349 179 D HA -0.068 4.576 4.640 0.008 0.000 0.214 179 D C 0.169 176.559 176.300 0.151 0.000 1.063 179 D CA -0.159 53.899 54.000 0.097 0.000 0.847 179 D CB -0.481 40.404 40.800 0.141 0.000 0.933 179 D HN 0.180 nan 8.370 nan 0.000 0.513 180 N N 0.671 119.413 118.700 0.071 0.000 2.741 180 N HA -0.220 4.525 4.740 0.008 0.000 0.250 180 N C -0.289 175.315 175.510 0.157 0.000 1.115 180 N CA 0.895 53.983 53.050 0.064 0.000 0.724 180 N CB -0.649 37.863 38.487 0.042 0.000 1.090 180 N HN 0.462 nan 8.380 nan 0.000 0.558 181 D N -1.367 119.104 120.400 0.117 0.000 2.333 181 D HA 0.170 4.815 4.640 0.008 0.000 0.208 181 D C 1.614 177.805 176.300 -0.182 0.000 0.984 181 D CA 1.545 55.553 54.000 0.013 0.000 0.873 181 D CB -0.250 40.455 40.800 -0.158 0.000 0.935 181 D HN 0.516 nan 8.370 nan 0.000 0.521 182 G N 0.042 108.694 108.800 -0.247 0.000 2.278 182 G HA2 -0.196 3.769 3.960 0.008 0.000 0.210 182 G HA3 -0.196 3.769 3.960 0.008 0.000 0.210 182 G C 0.098 174.807 174.900 -0.320 0.000 1.000 182 G CA -0.063 44.750 45.100 -0.479 0.000 0.635 182 G HN 0.357 nan 8.290 nan 0.000 0.495 183 I N 2.942 123.386 120.570 -0.210 0.000 2.371 183 I HA 0.336 4.511 4.170 0.008 0.000 0.290 183 I C -2.038 174.022 176.117 -0.094 0.000 1.028 183 I CA -2.172 59.037 61.300 -0.152 0.000 1.345 183 I CB 1.330 39.160 38.000 -0.283 0.000 1.407 183 I HN -0.125 nan 8.210 nan 0.000 0.501 184 P HA -0.025 nan 4.420 nan 0.000 0.265 184 P C -0.002 177.283 177.300 -0.026 0.000 1.187 184 P CA 0.076 63.157 63.100 -0.031 0.000 0.766 184 P CB 0.549 32.262 31.700 0.022 0.000 0.820 185 D N 1.053 121.442 120.400 -0.018 0.000 2.133 185 D HA -0.167 4.478 4.640 0.008 0.000 0.195 185 D C 1.876 178.198 176.300 0.037 0.000 0.997 185 D CA 2.040 56.043 54.000 0.006 0.000 0.840 185 D CB -0.773 40.028 40.800 0.002 0.000 0.947 185 D HN 0.425 nan 8.370 nan 0.000 0.452 186 S N 0.925 116.652 115.700 0.045 0.000 2.359 186 S HA -0.156 4.319 4.470 0.008 0.000 0.224 186 S C 2.311 176.976 174.600 0.108 0.000 1.035 186 S CA 0.797 59.042 58.200 0.074 0.000 1.018 186 S CB -0.863 62.385 63.200 0.081 0.000 0.876 186 S HN 0.260 nan 8.310 nan 0.000 0.448 187 L N 1.338 122.623 121.223 0.102 0.000 2.056 187 L HA -0.080 4.265 4.340 0.008 0.000 0.207 187 L C 3.030 180.059 176.870 0.266 0.000 1.078 187 L CA 1.651 56.589 54.840 0.163 0.000 0.749 187 L CB -0.723 41.382 42.059 0.076 0.000 0.901 187 L HN 0.424 nan 8.230 nan 0.000 0.433 188 E N -0.201 120.087 120.200 0.146 0.000 2.051 188 E HA -0.199 4.156 4.350 0.008 0.000 0.192 188 E C 2.283 179.031 176.600 0.247 0.000 0.991 188 E CA 1.366 57.919 56.400 0.255 0.000 0.799 188 E CB -0.091 29.676 29.700 0.112 0.000 0.748 188 E HN 0.279 nan 8.360 nan 0.000 0.449 189 V N 1.180 121.189 119.914 0.158 0.000 2.358 189 V HA -0.222 3.903 4.120 0.008 0.000 0.246 189 V C 1.858 178.029 176.094 0.128 0.000 1.047 189 V CA 1.886 64.260 62.300 0.123 0.000 1.035 189 V CB -0.318 31.558 31.823 0.088 0.000 0.658 189 V HN 0.195 nan 8.190 nan 0.000 0.452 190 E N -0.413 119.879 120.200 0.154 0.000 2.122 190 E HA 0.351 4.706 4.350 0.008 0.000 0.190 190 E C 0.910 177.618 176.600 0.180 0.000 0.977 190 E CA 0.747 57.241 56.400 0.155 0.000 0.820 190 E CB 0.305 30.101 29.700 0.160 0.000 0.770 190 E HN 0.603 nan 8.360 nan 0.000 0.462 191 G N -0.054 108.893 108.800 0.244 0.000 2.653 191 G HA2 0.140 4.105 3.960 0.008 0.000 0.656 191 G HA3 0.140 4.105 3.960 0.008 0.000 0.656 191 G C -1.320 173.811 174.900 0.385 0.000 1.419 191 G CA -0.611 44.610 45.100 0.201 0.000 0.862 191 G HN 0.153 nan 8.290 nan 0.000 0.639 192 Y N -1.738 118.702 120.300 0.232 0.000 2.689 192 Y HA 0.913 5.468 4.550 0.008 0.000 0.333 192 Y C -0.100 175.991 175.900 0.319 0.000 1.190 192 Y CA -0.792 57.478 58.100 0.282 0.000 1.063 192 Y CB 1.482 40.064 38.460 0.203 0.000 1.294 192 Y HN 1.151 nan 8.280 nan 0.000 0.466 193 T N 0.486 115.314 114.554 0.457 0.000 2.792 193 T HA 0.658 5.012 4.350 0.008 0.000 0.303 193 T C -2.014 172.862 174.700 0.294 0.000 1.310 193 T CA -0.220 62.074 62.100 0.323 0.000 1.007 193 T CB 1.366 70.390 68.868 0.260 0.000 1.335 193 T HN 1.539 nan 8.240 nan 0.000 0.504 194 V N 0.697 120.749 119.914 0.231 0.000 2.656 194 V HA 0.905 5.029 4.120 0.008 0.000 0.307 194 V C -1.411 174.720 176.094 0.061 0.000 1.051 194 V CA -0.758 61.628 62.300 0.143 0.000 0.893 194 V CB 1.823 33.710 31.823 0.107 0.000 0.999 194 V HN 0.908 nan 8.190 nan 0.000 0.426 195 D N 2.795 123.214 120.400 0.032 0.000 2.620 195 D HA 0.510 5.155 4.640 0.008 0.000 0.252 195 D C -0.733 175.511 176.300 -0.094 0.000 1.207 195 D CA -0.322 53.657 54.000 -0.034 0.000 0.884 195 D CB 2.186 42.953 40.800 -0.054 0.000 1.262 195 D HN 0.612 nan 8.370 nan 0.000 0.552 196 V N 5.801 125.657 119.914 -0.098 0.000 2.415 196 V HA 0.167 4.292 4.120 0.008 0.000 0.267 196 V C 0.874 176.851 176.094 -0.196 0.000 1.042 196 V CA -0.232 61.990 62.300 -0.130 0.000 1.000 196 V CB 0.336 32.108 31.823 -0.084 0.000 1.015 196 V HN 0.428 nan 8.190 nan 0.000 0.478 197 K N 4.007 124.215 120.400 -0.320 0.000 2.761 197 K HA 0.218 4.543 4.320 0.008 0.000 0.286 197 K C 1.513 177.993 176.600 -0.200 0.000 1.019 197 K CA -0.235 55.842 56.287 -0.349 0.000 1.070 197 K CB 0.182 32.299 32.500 -0.638 0.000 1.387 197 K HN 0.681 nan 8.250 nan 0.000 0.509 198 N N 0.431 119.035 118.700 -0.161 0.000 2.381 198 N HA -0.179 4.565 4.740 0.008 0.000 0.182 198 N C 1.036 176.505 175.510 -0.068 0.000 1.025 198 N CA 1.144 54.138 53.050 -0.093 0.000 0.888 198 N CB 0.103 38.549 38.487 -0.067 0.000 0.965 198 N HN 0.498 nan 8.380 nan 0.000 0.438 199 K N -0.550 119.808 120.400 -0.070 0.000 2.562 199 K HA 0.281 4.606 4.320 0.008 0.000 0.218 199 K C 0.235 176.826 176.600 -0.014 0.000 1.374 199 K CA -0.517 55.753 56.287 -0.028 0.000 0.996 199 K CB 0.754 33.252 32.500 -0.002 0.000 1.127 199 K HN -0.062 nan 8.250 nan 0.000 0.603 200 R N -0.062 120.413 120.500 -0.042 0.000 2.930 200 R HA 0.476 4.820 4.340 0.008 0.000 0.257 200 R C -1.131 175.137 176.300 -0.052 0.000 1.107 200 R CA -0.899 55.212 56.100 0.018 0.000 0.999 200 R CB 1.950 32.361 30.300 0.184 0.000 1.209 200 R HN -0.150 nan 8.270 nan 0.000 0.486 201 T N 1.403 115.990 114.554 0.056 0.000 2.809 201 T HA 0.502 4.857 4.350 0.008 0.000 0.284 201 T C -1.342 173.526 174.700 0.279 0.000 0.992 201 T CA -0.426 61.697 62.100 0.037 0.000 0.957 201 T CB 0.411 69.261 68.868 -0.030 0.000 0.942 201 T HN 0.126 nan 8.240 nan 0.000 0.439 202 F N 2.954 122.876 119.950 -0.045 0.000 2.420 202 F HA 0.530 5.062 4.527 0.008 0.000 0.342 202 F C 0.141 175.931 175.800 -0.017 0.000 1.113 202 F CA -1.966 56.008 58.000 -0.043 0.000 1.059 202 F CB 1.073 40.044 39.000 -0.047 0.000 1.128 202 F HN 0.323 nan 8.300 nan 0.000 0.475 203 L N 3.134 124.447 121.223 0.150 0.000 2.272 203 L HA 0.564 4.908 4.340 0.008 0.000 0.289 203 L C -0.428 176.507 176.870 0.108 0.000 1.032 203 L CA 0.310 55.231 54.840 0.135 0.000 0.810 203 L CB 0.698 42.822 42.059 0.108 0.000 1.205 203 L HN 0.570 nan 8.230 nan 0.000 0.422 204 S N 5.199 121.002 115.700 0.171 0.000 2.595 204 S HA 0.619 5.093 4.470 0.008 0.000 0.281 204 S C -2.752 172.012 174.600 0.274 0.000 1.117 204 S CA -1.038 57.265 58.200 0.171 0.000 0.873 204 S CB 2.166 65.469 63.200 0.171 0.000 1.108 204 S HN 0.474 nan 8.310 nan 0.000 0.477 205 P HA 0.006 nan 4.420 nan 0.000 0.272 205 P C -0.570 176.995 177.300 0.441 0.000 1.223 205 P CA -0.425 62.873 63.100 0.330 0.000 0.784 205 P CB 0.547 32.386 31.700 0.232 0.000 0.923 206 W N 4.197 125.649 121.300 0.254 0.000 2.251 206 W HA 0.278 4.943 4.660 0.008 0.000 0.327 206 W C -1.126 175.502 176.519 0.181 0.000 1.361 206 W CA -0.081 57.435 57.345 0.285 0.000 1.234 206 W CB 0.227 29.774 29.460 0.144 0.000 1.212 206 W HN 0.222 nan 8.180 nan 0.000 0.557 207 I N 6.465 126.549 120.570 -0.810 0.000 2.493 207 I HA -0.029 4.145 4.170 0.008 0.000 0.279 207 I C 1.102 176.501 176.117 -1.196 0.000 1.045 207 I CA -0.380 60.366 61.300 -0.923 0.000 1.106 207 I CB 1.701 39.139 38.000 -0.935 0.000 1.216 207 I HN 0.401 nan 8.210 nan 0.000 0.459 208 S N 4.524 119.759 115.700 -0.776 0.000 2.427 208 S HA -0.259 4.215 4.470 0.008 0.000 0.231 208 S C 2.045 176.469 174.600 -0.293 0.000 1.045 208 S CA 2.518 60.500 58.200 -0.364 0.000 1.154 208 S CB -0.351 62.845 63.200 -0.006 0.000 1.093 208 S HN 0.894 nan 8.310 nan 0.000 0.422 209 N N 2.072 120.641 118.700 -0.219 0.000 2.060 209 N HA -0.194 4.551 4.740 0.008 0.000 0.195 209 N C 1.732 177.129 175.510 -0.188 0.000 1.028 209 N CA 1.986 54.943 53.050 -0.154 0.000 0.861 209 N CB -0.811 37.606 38.487 -0.117 0.000 1.029 209 N HN 0.521 nan 8.380 nan 0.000 0.428 210 I N 0.548 120.931 120.570 -0.311 0.000 2.206 210 I HA -0.167 4.008 4.170 0.008 0.000 0.239 210 I C 2.431 178.427 176.117 -0.202 0.000 1.078 210 I CA 1.129 62.267 61.300 -0.269 0.000 1.367 210 I CB -0.608 37.183 38.000 -0.349 0.000 1.078 210 I HN 0.166 nan 8.210 nan 0.000 0.413 211 H N 0.164 118.990 119.070 -0.406 0.000 2.321 211 H HA -0.179 4.382 4.556 0.008 0.000 0.300 211 H C 2.183 177.395 175.328 -0.193 0.000 1.087 211 H CA 1.278 57.054 56.048 -0.453 0.000 1.319 211 H CB 0.021 29.142 29.762 -1.067 0.000 1.379 211 H HN 0.328 nan 8.280 nan 0.000 0.501 212 E N 1.488 121.677 120.200 -0.018 0.000 2.033 212 E HA -0.193 4.161 4.350 0.008 0.000 0.199 212 E C 1.579 178.257 176.600 0.130 0.000 1.011 212 E CA 1.403 57.944 56.400 0.236 0.000 0.815 212 E CB 0.112 29.947 29.700 0.225 0.000 0.755 212 E HN 0.367 nan 8.360 nan 0.000 0.451 213 K N -0.028 120.406 120.400 0.057 0.000 2.555 213 K HA -0.085 4.239 4.320 0.008 0.000 0.193 213 K C 1.548 178.171 176.600 0.037 0.000 1.032 213 K CA 0.451 56.763 56.287 0.040 0.000 1.004 213 K CB 0.111 32.620 32.500 0.016 0.000 0.804 213 K HN -0.067 nan 8.250 nan 0.000 0.496 214 K N -0.060 120.370 120.400 0.050 0.000 2.374 214 K HA 0.034 4.358 4.320 0.008 0.000 0.196 214 K C 0.463 177.095 176.600 0.054 0.000 1.023 214 K CA 0.401 56.714 56.287 0.044 0.000 1.103 214 K CB 0.656 33.186 32.500 0.050 0.000 0.848 214 K HN 0.188 nan 8.250 nan 0.000 0.528 215 G N 1.540 110.387 108.800 0.078 0.000 2.198 215 G HA2 -0.245 3.720 3.960 0.008 0.000 0.257 215 G HA3 -0.245 3.720 3.960 0.008 0.000 0.257 215 G C -0.306 174.643 174.900 0.081 0.000 1.042 215 G CA 0.202 45.346 45.100 0.074 0.000 0.791 215 G HN 0.185 nan 8.290 nan 0.000 0.502 216 L N 0.129 121.440 121.223 0.146 0.000 2.360 216 L HA 0.570 4.915 4.340 0.008 0.000 0.271 216 L C 0.787 177.744 176.870 0.146 0.000 1.057 216 L CA -0.791 54.136 54.840 0.146 0.000 0.803 216 L CB 1.587 43.738 42.059 0.155 0.000 1.207 216 L HN 0.113 nan 8.230 nan 0.000 0.445 217 T N 1.713 116.210 114.554 -0.095 0.000 2.806 217 T HA 0.156 4.510 4.350 0.008 0.000 0.290 217 T C -0.048 174.143 174.700 -0.848 0.000 0.966 217 T CA -0.438 61.384 62.100 -0.463 0.000 1.060 217 T CB 1.013 69.524 68.868 -0.595 0.000 0.927 217 T HN 0.378 nan 8.240 nan 0.000 0.485 218 K N 3.274 123.000 120.400 -1.123 0.000 2.276 218 K HA 0.299 4.624 4.320 0.008 0.000 0.285 218 K C -1.253 174.735 176.600 -1.019 0.000 1.062 218 K CA -0.407 55.095 56.287 -1.309 0.000 0.918 218 K CB 0.368 31.779 32.500 -1.815 0.000 1.055 218 K HN 0.504 nan 8.250 nan 0.000 0.477 219 Y N 2.444 122.319 120.300 -0.708 0.000 2.528 219 Y HA 0.441 4.995 4.550 0.008 0.000 0.335 219 Y C -0.305 175.147 175.900 -0.747 0.000 1.093 219 Y CA -0.704 56.889 58.100 -0.846 0.000 1.134 219 Y CB 1.914 39.604 38.460 -1.283 0.000 1.253 219 Y HN 0.383 nan 8.280 nan 0.000 0.478 220 K N 1.216 121.500 120.400 -0.193 0.000 2.550 220 K HA 0.634 4.959 4.320 0.008 0.000 0.252 220 K C -1.405 175.284 176.600 0.149 0.000 0.943 220 K CA -0.685 55.621 56.287 0.031 0.000 0.806 220 K CB 2.269 34.781 32.500 0.019 0.000 1.289 220 K HN 0.757 nan 8.250 nan 0.000 0.435 221 S N -0.244 115.612 115.700 0.261 0.000 2.697 221 S HA 0.454 4.929 4.470 0.008 0.000 0.289 221 S C -0.752 173.939 174.600 0.152 0.000 1.149 221 S CA -0.938 57.385 58.200 0.204 0.000 0.850 221 S CB 1.721 65.063 63.200 0.238 0.000 1.151 221 S HN 0.350 nan 8.310 nan 0.000 0.491 222 S N 2.162 117.929 115.700 0.111 0.000 2.499 222 S HA 0.405 4.879 4.470 0.008 0.000 0.275 222 S C -1.712 172.933 174.600 0.075 0.000 1.257 222 S CA -1.791 56.461 58.200 0.087 0.000 1.050 222 S CB 0.560 63.806 63.200 0.076 0.000 0.937 222 S HN 0.585 nan 8.310 nan 0.000 0.490 223 P HA 0.093 nan 4.420 nan 0.000 0.245 223 P C 0.196 177.522 177.300 0.043 0.000 1.212 223 P CA 0.429 63.556 63.100 0.044 0.000 0.774 223 P CB 0.279 32.002 31.700 0.039 0.000 0.999 224 E N -0.098 120.134 120.200 0.054 0.000 2.473 224 E HA 0.148 4.503 4.350 0.008 0.000 0.204 224 E C 0.337 176.985 176.600 0.079 0.000 0.994 224 E CA 0.247 56.679 56.400 0.054 0.000 0.945 224 E CB 0.604 30.330 29.700 0.043 0.000 0.990 224 E HN 0.377 nan 8.360 nan 0.000 0.493 225 K N 0.646 121.104 120.400 0.096 0.000 2.394 225 K HA 0.128 4.453 4.320 0.008 0.000 0.260 225 K C -0.188 176.521 176.600 0.181 0.000 0.967 225 K CA -0.581 55.788 56.287 0.136 0.000 0.855 225 K CB 1.604 34.172 32.500 0.114 0.000 1.101 225 K HN -0.063 nan 8.250 nan 0.000 0.433 226 W N 3.267 124.587 121.300 0.032 0.000 2.305 226 W HA -0.188 4.476 4.660 0.008 0.000 0.308 226 W C 0.565 177.126 176.519 0.071 0.000 1.226 226 W CA 1.447 58.818 57.345 0.044 0.000 1.253 226 W CB 0.363 29.844 29.460 0.034 0.000 1.146 226 W HN 0.377 nan 8.180 nan 0.000 0.507 227 S N -0.549 115.282 115.700 0.218 0.000 2.707 227 S HA 0.271 4.745 4.470 0.008 0.000 0.312 227 S C 0.623 175.288 174.600 0.108 0.000 1.116 227 S CA -0.227 58.007 58.200 0.057 0.000 1.078 227 S CB 1.286 64.598 63.200 0.187 0.000 0.997 227 S HN 0.065 nan 8.310 nan 0.000 0.477 228 T N 3.841 118.438 114.554 0.071 0.000 2.881 228 T HA -0.018 4.336 4.350 0.008 0.000 0.270 228 T C 1.586 176.342 174.700 0.094 0.000 1.068 228 T CA 1.403 63.557 62.100 0.089 0.000 1.131 228 T CB -0.114 68.809 68.868 0.091 0.000 0.871 228 T HN 0.719 nan 8.240 nan 0.000 0.479 229 A N 0.424 123.306 122.820 0.104 0.000 2.337 229 A HA 0.504 4.829 4.320 0.008 0.000 0.227 229 A C 1.307 178.953 177.584 0.104 0.000 1.259 229 A CA 0.248 52.347 52.037 0.103 0.000 0.870 229 A CB -0.283 18.792 19.000 0.126 0.000 0.927 229 A HN 0.229 nan 8.150 nan 0.000 0.497 230 S N 0.131 115.901 115.700 0.117 0.000 3.476 230 S HA -0.190 4.285 4.470 0.008 0.000 0.309 230 S C 0.129 174.813 174.600 0.139 0.000 1.222 230 S CA 1.214 59.487 58.200 0.122 0.000 0.922 230 S CB -1.715 61.531 63.200 0.078 0.000 1.023 230 S HN 1.046 nan 8.310 nan 0.000 0.591 231 D N 0.536 121.038 120.400 0.170 0.000 2.506 231 D HA 0.491 5.136 4.640 0.008 0.000 0.272 231 D C -1.364 174.986 176.300 0.083 0.000 1.214 231 D CA -1.632 52.474 54.000 0.176 0.000 1.067 231 D CB 0.165 41.148 40.800 0.304 0.000 1.117 231 D HN 0.126 nan 8.370 nan 0.000 0.578 232 P HA 0.021 nan 4.420 nan 0.000 0.249 232 P C -0.915 176.242 177.300 -0.238 0.000 1.241 232 P CA 0.313 63.221 63.100 -0.319 0.000 0.781 232 P CB -0.251 31.005 31.700 -0.741 0.000 1.088 233 Y N 0.007 120.404 120.300 0.161 0.000 2.376 233 Y HA 0.355 4.910 4.550 0.007 0.000 0.340 233 Y C 1.248 176.893 175.900 -0.424 0.000 0.965 233 Y CA -1.234 56.844 58.100 -0.036 0.000 1.078 233 Y CB 1.161 39.618 38.460 -0.004 0.000 1.193 233 Y HN -0.167 nan 8.280 nan 0.000 0.452 234 S N 0.478 115.691 115.700 -0.812 0.000 2.600 234 S HA 0.084 4.559 4.470 0.008 0.000 0.265 234 S C 0.560 174.904 174.600 -0.428 0.000 1.325 234 S CA -0.463 57.071 58.200 -1.111 0.000 1.002 234 S CB 0.831 63.020 63.200 -1.685 0.000 0.921 234 S HN 0.672 nan 8.310 nan 0.000 0.554 235 D N 0.407 120.612 120.400 -0.326 0.000 2.123 235 D HA -0.102 4.543 4.640 0.008 0.000 0.196 235 D C 1.375 177.606 176.300 -0.116 0.000 0.992 235 D CA 1.294 55.207 54.000 -0.146 0.000 0.833 235 D CB -0.409 40.356 40.800 -0.059 0.000 0.954 235 D HN 0.630 nan 8.370 nan 0.000 0.455 236 F N 1.691 121.492 119.950 -0.249 0.000 2.163 236 F HA -0.070 4.462 4.527 0.008 0.000 0.297 236 F C 2.187 177.883 175.800 -0.173 0.000 1.094 236 F CA 1.199 59.086 58.000 -0.190 0.000 1.290 236 F CB -0.007 38.907 39.000 -0.142 0.000 1.017 236 F HN -0.138 nan 8.300 nan 0.000 0.483 237 E N 0.196 120.311 120.200 -0.142 0.000 2.077 237 E HA -0.219 4.135 4.350 0.008 0.000 0.193 237 E C 2.152 178.557 176.600 -0.326 0.000 0.989 237 E CA 1.380 57.617 56.400 -0.271 0.000 0.800 237 E CB -0.100 29.522 29.700 -0.130 0.000 0.746 237 E HN 0.427 nan 8.360 nan 0.000 0.452 238 K N 0.354 120.601 120.400 -0.255 0.000 1.973 238 K HA -0.143 4.181 4.320 0.008 0.000 0.212 238 K C 2.376 178.795 176.600 -0.302 0.000 1.047 238 K CA 1.748 57.887 56.287 -0.247 0.000 0.937 238 K CB -0.335 32.051 32.500 -0.190 0.000 0.721 238 K HN 0.134 nan 8.250 nan 0.000 0.440 239 V N -1.597 118.099 119.914 -0.363 0.000 2.759 239 V HA -0.127 3.998 4.120 0.008 0.000 0.256 239 V C 1.815 177.719 176.094 -0.317 0.000 1.080 239 V CA 2.050 64.118 62.300 -0.388 0.000 1.101 239 V CB -0.438 31.110 31.823 -0.457 0.000 0.698 239 V HN 0.227 nan 8.190 nan 0.000 0.477 240 T N -0.227 114.060 114.554 -0.444 0.000 3.081 240 T HA 0.374 4.728 4.350 0.008 0.000 0.250 240 T C 1.408 175.899 174.700 -0.350 0.000 1.100 240 T CA 1.084 62.901 62.100 -0.472 0.000 1.038 240 T CB -0.365 67.955 68.868 -0.913 0.000 0.962 240 T HN 1.278 nan 8.240 nan 0.000 0.516 241 G N 1.941 110.551 108.800 -0.318 0.000 2.141 241 G HA2 -0.236 3.729 3.960 0.008 0.000 0.242 241 G HA3 -0.236 3.729 3.960 0.008 0.000 0.242 241 G C 0.326 175.055 174.900 -0.284 0.000 0.982 241 G CA -0.185 44.768 45.100 -0.245 0.000 0.662 241 G HN 0.502 nan 8.290 nan 0.000 0.527 242 R N 0.008 120.241 120.500 -0.445 0.000 4.496 242 R HA 0.646 4.990 4.340 0.008 0.000 0.211 242 R C 0.209 176.219 176.300 -0.483 0.000 1.738 242 R CA 0.143 55.817 56.100 -0.711 0.000 1.528 242 R CB 0.085 29.577 30.300 -1.347 0.000 1.414 242 R HN 0.536 nan 8.270 nan 0.000 0.812 243 I N -1.068 119.370 120.570 -0.219 0.000 3.093 243 I HA 0.153 4.327 4.170 0.008 0.000 0.308 243 I C -1.065 175.007 176.117 -0.076 0.000 1.303 243 I CA -1.041 60.178 61.300 -0.135 0.000 0.975 243 I CB 2.329 40.171 38.000 -0.262 0.000 1.286 243 I HN 0.119 nan 8.210 nan 0.000 0.459 244 D N 4.265 124.631 120.400 -0.058 0.000 2.531 244 D HA -0.090 4.554 4.640 0.008 0.000 0.239 244 D C 0.770 177.056 176.300 -0.024 0.000 1.144 244 D CA 0.660 54.671 54.000 0.018 0.000 0.869 244 D CB 1.072 41.933 40.800 0.103 0.000 1.160 244 D HN 0.561 nan 8.370 nan 0.000 0.484 245 K N 3.260 123.671 120.400 0.018 0.000 2.360 245 K HA -0.152 4.173 4.320 0.008 0.000 0.201 245 K C 0.679 177.280 176.600 0.003 0.000 1.046 245 K CA 1.048 57.336 56.287 0.003 0.000 0.945 245 K CB 0.062 32.576 32.500 0.023 0.000 0.750 245 K HN 0.400 nan 8.250 nan 0.000 0.464 246 N N -0.187 118.532 118.700 0.032 0.000 2.336 246 N HA 0.033 4.778 4.740 0.008 0.000 0.189 246 N C -0.711 174.794 175.510 -0.009 0.000 1.113 246 N CA -0.282 52.779 53.050 0.020 0.000 0.858 246 N CB 0.793 39.308 38.487 0.046 0.000 0.970 246 N HN -0.128 nan 8.380 nan 0.000 0.471 247 V N 1.577 121.464 119.914 -0.044 0.000 2.637 247 V HA 0.035 4.160 4.120 0.008 0.000 0.296 247 V C 0.480 176.530 176.094 -0.073 0.000 1.046 247 V CA -0.300 61.949 62.300 -0.084 0.000 1.066 247 V CB 1.129 32.802 31.823 -0.250 0.000 0.968 247 V HN 0.200 nan 8.190 nan 0.000 0.483 248 S N 8.229 123.892 115.700 -0.061 0.000 2.560 248 S HA 0.069 4.543 4.470 0.008 0.000 0.284 248 S C -1.075 173.498 174.600 -0.046 0.000 1.327 248 S CA -0.626 57.542 58.200 -0.054 0.000 1.055 248 S CB 0.681 63.841 63.200 -0.065 0.000 0.868 248 S HN 0.733 nan 8.310 nan 0.000 0.506 249 P HA -0.252 nan 4.420 nan 0.000 0.216 249 P C 1.542 178.842 177.300 -0.000 0.000 1.157 249 P CA 1.431 64.520 63.100 -0.018 0.000 0.880 249 P CB -0.009 31.687 31.700 -0.007 0.000 0.791 250 E N 0.702 120.900 120.200 -0.004 0.000 2.204 250 E HA -0.140 4.215 4.350 0.008 0.000 0.195 250 E C 1.750 178.364 176.600 0.024 0.000 0.990 250 E CA 1.549 57.953 56.400 0.006 0.000 0.821 250 E CB -1.104 28.568 29.700 -0.047 0.000 0.750 250 E HN 0.192 nan 8.360 nan 0.000 0.477 251 A N 1.097 123.918 122.820 0.002 0.000 2.235 251 A HA 0.072 4.396 4.320 0.008 0.000 0.208 251 A C 1.863 179.463 177.584 0.027 0.000 1.172 251 A CA 0.105 52.161 52.037 0.030 0.000 0.786 251 A CB -0.408 18.610 19.000 0.031 0.000 0.804 251 A HN 0.110 nan 8.150 nan 0.000 0.479 252 R N -0.952 119.551 120.500 0.005 0.000 2.310 252 R HA 0.063 4.407 4.340 0.008 0.000 0.202 252 R C 0.177 176.453 176.300 -0.041 0.000 0.933 252 R CA 0.047 56.115 56.100 -0.052 0.000 1.054 252 R CB -0.236 30.019 30.300 -0.076 0.000 0.985 252 R HN 0.741 nan 8.270 nan 0.000 0.489 253 H N 1.216 120.268 119.070 -0.029 0.000 2.562 253 H HA 0.137 4.698 4.556 0.008 0.000 0.314 253 H C -1.476 173.840 175.328 -0.020 0.000 1.079 253 H CA -2.255 53.801 56.048 0.013 0.000 1.349 253 H CB 1.356 31.173 29.762 0.092 0.000 1.432 253 H HN -0.164 nan 8.280 nan 0.000 0.479 254 P HA -0.154 nan 4.420 nan 0.000 0.226 254 P C 0.609 178.038 177.300 0.216 0.000 1.146 254 P CA 1.054 64.210 63.100 0.094 0.000 0.773 254 P CB 0.370 32.074 31.700 0.007 0.000 0.772 255 L N -1.496 119.972 121.223 0.409 0.000 2.640 255 L HA 0.174 4.518 4.340 0.008 0.000 0.230 255 L C 0.544 177.452 176.870 0.064 0.000 1.123 255 L CA -0.086 54.861 54.840 0.179 0.000 0.900 255 L CB 0.447 42.578 42.059 0.120 0.000 1.146 255 L HN -0.285 nan 8.230 nan 0.000 0.484 256 V N 0.977 120.943 119.914 0.087 0.000 2.384 256 V HA 0.499 4.624 4.120 0.008 0.000 0.287 256 V C 0.581 176.750 176.094 0.124 0.000 1.020 256 V CA -0.885 61.442 62.300 0.044 0.000 0.850 256 V CB 1.373 33.188 31.823 -0.014 0.000 0.987 256 V HN 0.193 nan 8.190 nan 0.000 0.436 257 A N 4.231 127.150 122.820 0.165 0.000 2.477 257 A HA 0.657 4.982 4.320 0.008 0.000 0.246 257 A C 0.560 178.373 177.584 0.382 0.000 1.078 257 A CA 0.287 52.491 52.037 0.279 0.000 0.770 257 A CB 0.324 19.478 19.000 0.257 0.000 1.011 257 A HN 1.383 nan 8.150 nan 0.000 0.494 258 A N 2.784 125.873 122.820 0.449 0.000 2.277 258 A HA 0.692 5.017 4.320 0.008 0.000 0.318 258 A C -0.677 177.279 177.584 0.619 0.000 1.339 258 A CA -0.457 51.845 52.037 0.443 0.000 0.875 258 A CB -0.067 19.223 19.000 0.484 0.000 1.158 258 A HN 1.686 nan 8.150 nan 0.000 0.514 259 Y N 0.432 120.805 120.300 0.122 0.000 2.592 259 Y HA 0.766 5.321 4.550 0.008 0.000 0.334 259 Y C -3.564 172.131 175.900 -0.341 0.000 1.136 259 Y CA -3.235 54.762 58.100 -0.172 0.000 1.042 259 Y CB 0.753 39.201 38.460 -0.020 0.000 1.325 259 Y HN 0.341 nan 8.280 nan 0.000 0.457 260 P HA 0.518 nan 4.420 nan 0.000 0.277 260 P C -0.922 176.077 177.300 -0.502 0.000 1.240 260 P CA -0.143 62.526 63.100 -0.718 0.000 0.798 260 P CB 1.306 32.320 31.700 -1.144 0.000 0.979 261 I N 1.237 121.558 120.570 -0.416 0.000 2.529 261 I HA 0.283 4.457 4.170 0.008 0.000 0.284 261 I C -0.971 175.065 176.117 -0.135 0.000 1.088 261 I CA -0.786 60.425 61.300 -0.148 0.000 1.062 261 I CB 1.949 39.883 38.000 -0.109 0.000 1.218 261 I HN -0.051 nan 8.210 nan 0.000 0.442 262 V N 5.330 125.221 119.914 -0.039 0.000 2.680 262 V HA 0.597 4.722 4.120 0.008 0.000 0.309 262 V C -0.714 175.475 176.094 0.158 0.000 1.052 262 V CA -0.606 61.693 62.300 -0.002 0.000 0.908 262 V CB 1.979 33.772 31.823 -0.050 0.000 1.001 262 V HN 0.910 nan 8.190 nan 0.000 0.431 263 H N 1.165 120.262 119.070 0.045 0.000 2.977 263 H HA 0.864 5.425 4.556 0.008 0.000 0.350 263 H C -1.591 173.742 175.328 0.010 0.000 1.238 263 H CA -1.102 54.970 56.048 0.040 0.000 1.124 263 H CB 1.839 31.613 29.762 0.020 0.000 1.866 263 H HN 0.328 nan 8.280 nan 0.000 0.550 264 V N 1.078 120.986 119.914 -0.010 0.000 2.472 264 V HA 0.231 4.356 4.120 0.008 0.000 0.290 264 V C -0.506 175.562 176.094 -0.044 0.000 1.037 264 V CA -0.490 61.703 62.300 -0.178 0.000 0.908 264 V CB 1.351 33.040 31.823 -0.223 0.000 0.985 264 V HN 0.918 nan 8.190 nan 0.000 0.454 265 D N 3.809 124.152 120.400 -0.096 0.000 2.414 265 D HA 0.387 5.032 4.640 0.008 0.000 0.232 265 D C -0.313 175.984 176.300 -0.005 0.000 1.070 265 D CA -0.356 53.658 54.000 0.024 0.000 0.839 265 D CB 1.255 42.109 40.800 0.090 0.000 1.079 265 D HN 0.525 nan 8.370 nan 0.000 0.521 266 M N 3.781 123.387 119.600 0.010 0.000 2.120 266 M HA 0.225 4.710 4.480 0.008 0.000 0.354 266 M C 0.386 176.689 176.300 0.006 0.000 1.287 266 M CA 0.050 55.348 55.300 -0.003 0.000 1.103 266 M CB 0.879 33.480 32.600 0.003 0.000 1.623 266 M HN 0.446 nan 8.290 nan 0.000 0.471 267 E N 2.646 122.843 120.200 -0.006 0.000 2.216 267 E HA 0.034 4.388 4.350 0.008 0.000 0.192 267 E C -0.588 176.011 176.600 -0.001 0.000 0.973 267 E CA 0.407 56.802 56.400 -0.008 0.000 0.851 267 E CB 0.301 29.984 29.700 -0.027 0.000 0.804 267 E HN 0.825 nan 8.360 nan 0.000 0.477 268 N N -0.142 118.559 118.700 0.002 0.000 3.127 268 N HA 0.367 5.111 4.740 0.008 0.000 0.239 268 N C -1.539 173.979 175.510 0.013 0.000 1.407 268 N CA -0.695 52.360 53.050 0.009 0.000 0.891 268 N CB 1.347 39.837 38.487 0.006 0.000 1.447 268 N HN -0.004 nan 8.380 nan 0.000 0.507 269 I N -0.418 120.165 120.570 0.021 0.000 2.894 269 I HA 0.646 4.821 4.170 0.008 0.000 0.302 269 I C -1.530 174.609 176.117 0.036 0.000 1.188 269 I CA -1.218 60.099 61.300 0.028 0.000 1.014 269 I CB 2.029 40.047 38.000 0.031 0.000 1.242 269 I HN 0.728 nan 8.210 nan 0.000 0.430 270 I N 6.660 127.256 120.570 0.042 0.000 2.512 270 I HA 0.398 4.572 4.170 0.008 0.000 0.287 270 I C -1.891 174.264 176.117 0.063 0.000 1.069 270 I CA -0.622 60.707 61.300 0.048 0.000 1.056 270 I CB 1.518 39.539 38.000 0.036 0.000 1.229 270 I HN 0.390 nan 8.210 nan 0.000 0.429 271 L N 6.772 128.047 121.223 0.085 0.000 2.334 271 L HA 0.674 5.018 4.340 0.008 0.000 0.275 271 L C -0.092 176.815 176.870 0.062 0.000 1.036 271 L CA -0.017 54.889 54.840 0.110 0.000 0.807 271 L CB 1.792 43.985 42.059 0.223 0.000 1.231 271 L HN 0.748 nan 8.230 nan 0.000 0.438 272 S N 1.125 116.841 115.700 0.027 0.000 2.570 272 S HA 0.526 5.001 4.470 0.008 0.000 0.270 272 S C -0.929 173.641 174.600 -0.050 0.000 1.149 272 S CA -1.077 57.118 58.200 -0.009 0.000 0.837 272 S CB 1.440 64.644 63.200 0.007 0.000 1.124 272 S HN 0.463 nan 8.310 nan 0.000 0.465 273 K N 1.160 121.523 120.400 -0.062 0.000 2.312 273 K HA 0.243 4.568 4.320 0.008 0.000 0.287 273 K C 0.049 176.626 176.600 -0.038 0.000 1.062 273 K CA -0.388 55.854 56.287 -0.076 0.000 0.934 273 K CB 0.289 32.745 32.500 -0.074 0.000 1.027 273 K HN 0.611 nan 8.250 nan 0.000 0.478 274 N N 2.807 121.488 118.700 -0.032 0.000 2.326 274 N HA -0.004 4.741 4.740 0.008 0.000 0.239 274 N C -0.685 174.820 175.510 -0.008 0.000 1.301 274 N CA 0.338 53.382 53.050 -0.010 0.000 0.909 274 N CB 0.672 39.159 38.487 -0.001 0.000 1.156 274 N HN 0.545 nan 8.380 nan 0.000 0.462 289 I N 2.900 123.510 120.570 0.067 0.000 2.405 289 I HA 0.431 4.606 4.170 0.008 0.000 0.280 289 I C 0.218 176.375 176.117 0.068 0.000 1.027 289 I CA -0.558 60.790 61.300 0.081 0.000 1.161 289 I CB 1.549 39.627 38.000 0.131 0.000 1.300 289 I HN 0.452 nan 8.210 nan 0.000 0.463 290 S N 7.030 122.759 115.700 0.048 0.000 2.420 290 S HA 0.510 4.984 4.470 0.008 0.000 0.313 290 S C -0.473 174.147 174.600 0.033 0.000 1.079 290 S CA -0.557 57.666 58.200 0.038 0.000 1.104 290 S CB 0.164 63.380 63.200 0.028 0.000 0.969 290 S HN 0.374 nan 8.310 nan 0.000 0.471 291 K N 3.154 123.574 120.400 0.033 0.000 2.482 291 K HA 0.360 4.685 4.320 0.008 0.000 0.257 291 K C -0.735 175.879 176.600 0.024 0.000 0.969 291 K CA -0.919 55.385 56.287 0.028 0.000 0.842 291 K CB 1.339 33.860 32.500 0.034 0.000 1.359 291 K HN 0.667 nan 8.250 nan 0.000 0.441 292 N N 0.210 118.923 118.700 0.021 0.000 2.524 292 N HA 0.249 4.993 4.740 0.008 0.000 0.283 292 N C -1.071 174.454 175.510 0.025 0.000 1.142 292 N CA 0.105 53.166 53.050 0.019 0.000 0.984 292 N CB 0.834 39.332 38.487 0.017 0.000 1.155 292 N HN 0.563 nan 8.380 nan 0.000 0.467 293 T N -1.047 113.520 114.554 0.022 0.000 2.916 293 T HA 0.656 5.010 4.350 0.008 0.000 0.292 293 T C -0.773 173.942 174.700 0.025 0.000 1.055 293 T CA -0.913 61.203 62.100 0.025 0.000 1.009 293 T CB 1.192 70.073 68.868 0.022 0.000 1.118 293 T HN 0.268 nan 8.240 nan 0.000 0.497 294 S N 1.064 116.781 115.700 0.028 0.000 2.519 294 S HA 0.696 5.170 4.470 0.008 0.000 0.309 294 S C -0.531 174.087 174.600 0.031 0.000 1.100 294 S CA -0.693 57.524 58.200 0.029 0.000 1.059 294 S CB 1.538 64.753 63.200 0.025 0.000 1.008 294 S HN 0.868 nan 8.310 nan 0.000 0.478 295 T N 2.508 117.089 114.554 0.046 0.000 2.856 295 T HA 0.656 5.010 4.350 0.008 0.000 0.283 295 T C -0.583 174.149 174.700 0.053 0.000 1.008 295 T CA -0.630 61.504 62.100 0.056 0.000 0.997 295 T CB 1.521 70.442 68.868 0.089 0.000 0.992 295 T HN 0.417 nan 8.240 nan 0.000 0.454 296 S N 1.551 117.256 115.700 0.007 0.000 2.614 296 S HA 0.447 4.921 4.470 0.008 0.000 0.288 296 S C -0.316 174.182 174.600 -0.169 0.000 1.137 296 S CA -0.885 57.282 58.200 -0.055 0.000 0.992 296 S CB 1.777 64.952 63.200 -0.042 0.000 1.026 296 S HN 0.665 nan 8.310 nan 0.000 0.486 297 R N 1.426 121.692 120.500 -0.391 0.000 2.623 297 R HA 0.317 4.662 4.340 0.008 0.000 0.271 297 R C -0.253 175.915 176.300 -0.219 0.000 1.043 297 R CA 0.494 56.261 56.100 -0.557 0.000 1.083 297 R CB 0.459 30.293 30.300 -0.775 0.000 0.974 297 R HN 0.581 nan 8.270 nan 0.000 0.436 298 T N 1.240 115.714 114.554 -0.134 0.000 2.926 298 T HA 0.328 4.682 4.350 0.008 0.000 0.289 298 T C -1.736 172.976 174.700 0.021 0.000 1.054 298 T CA -0.586 61.484 62.100 -0.049 0.000 1.015 298 T CB 0.879 69.720 68.868 -0.045 0.000 1.167 298 T HN 0.742 nan 8.240 nan 0.000 0.526 299 H N 0.311 119.342 119.070 -0.066 0.000 3.181 299 H HA 0.459 5.019 4.556 0.008 0.000 0.331 299 H C -0.870 174.423 175.328 -0.059 0.000 0.988 299 H CA -0.297 55.717 56.048 -0.058 0.000 1.449 299 H CB 0.967 30.687 29.762 -0.070 0.000 1.749 299 H HN 0.482 nan 8.280 nan 0.000 0.501 300 T N 4.070 118.357 114.554 -0.445 0.000 2.794 300 T HA 0.264 4.619 4.350 0.008 0.000 0.296 300 T C 0.036 174.507 174.700 -0.381 0.000 0.949 300 T CA -0.153 61.761 62.100 -0.310 0.000 1.101 300 T CB 0.625 69.372 68.868 -0.202 0.000 0.905 300 T HN 0.554 nan 8.240 nan 0.000 0.516 301 S N 2.868 118.455 115.700 -0.187 0.000 2.616 301 S HA 0.397 4.872 4.470 0.008 0.000 0.277 301 S C 0.186 174.713 174.600 -0.122 0.000 1.234 301 S CA -1.005 57.117 58.200 -0.130 0.000 1.028 301 S CB 0.824 63.996 63.200 -0.047 0.000 0.988 301 S HN 0.569 nan 8.310 nan 0.000 0.522 302 E N 0.754 120.881 120.200 -0.123 0.000 2.254 302 E HA 0.712 5.066 4.350 0.008 0.000 0.261 302 E C 0.237 176.801 176.600 -0.059 0.000 1.051 302 E CA -0.720 55.620 56.400 -0.099 0.000 0.902 302 E CB 0.689 30.312 29.700 -0.128 0.000 1.168 302 E HN 0.401 nan 8.360 nan 0.000 0.423 321 S N 0.434 116.123 115.700 -0.017 0.000 2.626 321 S HA 0.762 5.237 4.470 0.008 0.000 0.275 321 S C -0.226 174.344 174.600 -0.050 0.000 1.175 321 S CA 0.308 58.496 58.200 -0.020 0.000 0.982 321 S CB 1.439 64.626 63.200 -0.022 0.000 1.093 321 S HN 1.119 nan 8.310 nan 0.000 0.472 322 A N 3.311 126.122 122.820 -0.015 0.000 2.536 322 A HA 0.569 4.894 4.320 0.008 0.000 0.234 322 A C 0.942 178.488 177.584 -0.063 0.000 1.076 322 A CA 0.561 52.647 52.037 0.081 0.000 0.769 322 A CB -0.411 18.644 19.000 0.092 0.000 1.020 322 A HN 1.148 nan 8.150 nan 0.000 0.508 323 G N -1.396 107.389 108.800 -0.025 0.000 2.521 323 G HA2 0.527 4.492 3.960 0.008 0.000 0.323 323 G HA3 0.527 4.492 3.960 0.008 0.000 0.323 323 G C -0.233 174.570 174.900 -0.162 0.000 1.211 323 G CA -0.469 44.431 45.100 -0.334 0.000 0.979 323 G HN 0.479 nan 8.290 nan 0.000 0.490 324 F N -0.078 119.911 119.950 0.064 0.000 2.746 324 F HA 0.268 4.800 4.527 0.008 0.000 0.297 324 F C 1.835 177.674 175.800 0.064 0.000 1.113 324 F CA -0.786 57.258 58.000 0.074 0.000 1.367 324 F CB -0.236 38.791 39.000 0.045 0.000 1.111 324 F HN 0.090 nan 8.300 nan 0.000 0.590 325 S N 1.115 116.915 115.700 0.167 0.000 2.563 325 S HA -0.068 4.406 4.470 0.008 0.000 0.294 325 S C 0.560 175.241 174.600 0.134 0.000 1.279 325 S CA 0.110 58.375 58.200 0.108 0.000 1.069 325 S CB -0.225 62.981 63.200 0.011 0.000 0.828 325 S HN 0.349 nan 8.310 nan 0.000 0.497 326 N N 1.314 120.082 118.700 0.113 0.000 2.598 326 N HA 0.168 4.912 4.740 0.008 0.000 0.309 326 N C -0.902 174.665 175.510 0.095 0.000 1.645 326 N CA -0.330 52.790 53.050 0.116 0.000 0.936 326 N CB 0.836 39.378 38.487 0.092 0.000 1.323 326 N HN 0.490 nan 8.380 nan 0.000 0.497 327 S N -0.742 115.010 115.700 0.086 0.000 2.578 327 S HA 0.490 4.965 4.470 0.008 0.000 0.301 327 S C -0.528 174.123 174.600 0.085 0.000 1.091 327 S CA -1.050 57.192 58.200 0.070 0.000 1.032 327 S CB 1.681 64.907 63.200 0.045 0.000 1.064 327 S HN 0.054 nan 8.310 nan 0.000 0.508 328 N N 0.917 119.674 118.700 0.095 0.000 2.487 328 N HA 0.663 5.408 4.740 0.008 0.000 0.292 328 N C -0.923 174.636 175.510 0.082 0.000 1.108 328 N CA -0.383 52.733 53.050 0.111 0.000 0.956 328 N CB 1.751 40.336 38.487 0.164 0.000 1.176 328 N HN 0.680 nan 8.380 nan 0.000 0.484 329 S N -0.287 115.451 115.700 0.064 0.000 2.580 329 S HA 0.508 4.982 4.470 0.008 0.000 0.281 329 S C -1.631 172.968 174.600 -0.002 0.000 1.129 329 S CA -0.703 57.520 58.200 0.038 0.000 0.862 329 S CB 0.574 63.782 63.200 0.013 0.000 1.090 329 S HN 0.654 nan 8.310 nan 0.000 0.451 330 S N 1.726 117.435 115.700 0.015 0.000 2.564 330 S HA 0.819 5.294 4.470 0.008 0.000 0.274 330 S C -1.037 173.565 174.600 0.004 0.000 1.124 330 S CA -0.697 57.496 58.200 -0.012 0.000 0.869 330 S CB 1.778 65.025 63.200 0.078 0.000 1.105 330 S HN 0.625 nan 8.310 nan 0.000 0.472 331 T N 1.955 116.504 114.554 -0.009 0.000 2.797 331 T HA 0.620 4.975 4.350 0.008 0.000 0.279 331 T C -0.603 174.101 174.700 0.006 0.000 0.991 331 T CA -0.529 61.569 62.100 -0.003 0.000 0.979 331 T CB 1.280 70.141 68.868 -0.012 0.000 0.943 331 T HN 0.645 nan 8.240 nan 0.000 0.444 332 V N 2.296 122.215 119.914 0.009 0.000 2.435 332 V HA 0.795 4.919 4.120 0.008 0.000 0.290 332 V C 0.112 176.210 176.094 0.007 0.000 1.030 332 V CA -1.028 61.280 62.300 0.013 0.000 0.881 332 V CB 1.318 33.150 31.823 0.015 0.000 0.983 332 V HN 1.056 nan 8.190 nan 0.000 0.445 333 A N 5.914 128.741 122.820 0.012 0.000 2.287 333 A HA 0.838 5.163 4.320 0.008 0.000 0.317 333 A C -0.568 177.032 177.584 0.027 0.000 1.220 333 A CA -0.528 51.517 52.037 0.013 0.000 0.835 333 A CB 0.458 19.465 19.000 0.012 0.000 1.180 333 A HN 0.794 nan 8.150 nan 0.000 0.500 334 I N 1.752 122.340 120.570 0.029 0.000 2.396 334 I HA 0.136 4.311 4.170 0.008 0.000 0.292 334 I C 0.174 176.334 176.117 0.073 0.000 0.999 334 I CA -0.634 60.690 61.300 0.040 0.000 1.310 334 I CB 1.112 39.128 38.000 0.026 0.000 1.404 334 I HN 0.604 nan 8.210 nan 0.000 0.496 335 D N 5.564 126.006 120.400 0.070 0.000 2.531 335 D HA -0.143 4.502 4.640 0.008 0.000 0.239 335 D C 1.157 177.514 176.300 0.095 0.000 1.144 335 D CA 0.472 54.522 54.000 0.083 0.000 0.869 335 D CB 0.579 41.399 40.800 0.032 0.000 1.160 335 D HN 0.579 nan 8.370 nan 0.000 0.484 336 H N 1.261 120.350 119.070 0.032 0.000 2.551 336 H HA 0.195 4.756 4.556 0.008 0.000 0.271 336 H C -0.141 175.204 175.328 0.028 0.000 0.984 336 H CA -0.459 55.621 56.048 0.052 0.000 1.164 336 H CB 0.100 29.913 29.762 0.085 0.000 1.437 336 H HN 0.041 nan 8.280 nan 0.000 0.550 337 S N 1.024 116.407 115.700 -0.529 0.000 2.632 337 S HA 0.324 4.798 4.470 0.008 0.000 0.271 337 S C 0.425 174.915 174.600 -0.183 0.000 1.260 337 S CA -0.791 57.143 58.200 -0.442 0.000 1.010 337 S CB 1.529 64.510 63.200 -0.366 0.000 0.965 337 S HN 0.226 nan 8.310 nan 0.000 0.534 338 L N 1.958 123.093 121.223 -0.146 0.000 2.490 338 L HA 0.104 4.449 4.340 0.008 0.000 0.274 338 L C 1.291 178.175 176.870 0.023 0.000 1.201 338 L CA 0.039 54.854 54.840 -0.042 0.000 0.869 338 L CB 0.888 42.944 42.059 -0.005 0.000 1.123 338 L HN 0.760 nan 8.230 nan 0.000 0.484 339 S N 2.075 117.787 115.700 0.020 0.000 2.613 339 S HA 0.194 4.669 4.470 0.008 0.000 0.235 339 S C 0.971 175.587 174.600 0.027 0.000 1.073 339 S CA 0.016 58.230 58.200 0.024 0.000 0.899 339 S CB 0.374 63.583 63.200 0.015 0.000 0.818 339 S HN 0.486 nan 8.310 nan 0.000 0.484 340 L N 0.949 122.189 121.223 0.028 0.000 3.414 340 L HA 0.820 5.164 4.340 0.008 0.000 0.172 340 L C 0.524 177.415 176.870 0.035 0.000 1.268 340 L CA 0.856 55.712 54.840 0.027 0.000 0.871 340 L CB -0.417 41.655 42.059 0.022 0.000 1.470 340 L HN 0.321 nan 8.230 nan 0.000 0.600 341 A N -2.286 120.551 122.820 0.029 0.000 2.511 341 A HA 0.698 5.022 4.320 0.008 0.000 0.293 341 A C -0.455 177.140 177.584 0.018 0.000 1.098 341 A CA -0.059 51.994 52.037 0.027 0.000 0.643 341 A CB 0.391 19.408 19.000 0.028 0.000 1.302 341 A HN 1.152 nan 8.150 nan 0.000 0.446 352 L N 2.364 123.603 121.223 0.026 0.000 2.445 352 L HA 0.790 5.134 4.340 0.008 0.000 0.262 352 L C -1.081 175.829 176.870 0.066 0.000 0.974 352 L CA -0.881 53.985 54.840 0.043 0.000 0.822 352 L CB 2.273 44.364 42.059 0.052 0.000 1.339 352 L HN 0.712 nan 8.230 nan 0.000 0.409 353 N N 0.950 119.591 118.700 -0.098 0.000 2.321 353 N HA 0.169 4.914 4.740 0.008 0.000 0.290 353 N C 0.004 175.101 175.510 -0.688 0.000 1.212 353 N CA -0.450 52.348 53.050 -0.421 0.000 0.767 353 N CB 1.569 39.912 38.487 -0.240 0.000 1.494 353 N HN 0.515 nan 8.380 nan 0.000 0.479 354 T N -0.129 113.771 114.554 -1.091 0.000 2.987 354 T HA -0.166 4.189 4.350 0.008 0.000 0.269 354 T C 0.974 175.564 174.700 -0.183 0.000 1.158 354 T CA 1.993 63.680 62.100 -0.689 0.000 1.094 354 T CB -0.432 68.195 68.868 -0.401 0.000 0.818 354 T HN 0.693 nan 8.240 nan 0.000 0.574 355 A N -0.087 122.644 122.820 -0.148 0.000 2.610 355 A HA 0.407 4.731 4.320 0.008 0.000 0.291 355 A C -0.138 177.430 177.584 -0.026 0.000 1.116 355 A CA -0.534 51.471 52.037 -0.052 0.000 0.963 355 A CB 0.544 19.510 19.000 -0.055 0.000 1.220 355 A HN 0.272 nan 8.150 nan 0.000 0.530 356 D N -0.309 120.083 120.400 -0.014 0.000 2.442 356 D HA 0.648 5.292 4.640 0.008 0.000 0.254 356 D C -0.338 175.981 176.300 0.031 0.000 1.069 356 D CA 0.222 54.221 54.000 -0.002 0.000 1.017 356 D CB 1.485 42.272 40.800 -0.021 0.000 1.172 356 D HN 0.011 nan 8.370 nan 0.000 0.561 357 T N -0.069 114.489 114.554 0.007 0.000 2.912 357 T HA 0.713 5.068 4.350 0.008 0.000 0.299 357 T C -0.853 173.833 174.700 -0.023 0.000 1.052 357 T CA -0.613 61.496 62.100 0.016 0.000 0.996 357 T CB 1.778 70.659 68.868 0.022 0.000 1.070 357 T HN 0.392 nan 8.240 nan 0.000 0.465 358 A N 2.450 125.258 122.820 -0.020 0.000 2.337 358 A HA 0.861 5.186 4.320 0.008 0.000 0.331 358 A C -0.241 177.354 177.584 0.018 0.000 1.137 358 A CA -0.775 51.230 52.037 -0.053 0.000 0.807 358 A CB 1.114 20.037 19.000 -0.127 0.000 1.250 358 A HN 0.765 nan 8.150 nan 0.000 0.468 359 R N 1.198 121.709 120.500 0.017 0.000 2.664 359 R HA 0.708 5.053 4.340 0.008 0.000 0.286 359 R C -1.647 174.686 176.300 0.054 0.000 0.967 359 R CA -0.568 55.554 56.100 0.036 0.000 0.933 359 R CB 1.212 31.527 30.300 0.025 0.000 1.146 359 R HN 0.748 nan 8.270 nan 0.000 0.468 360 L N 3.382 124.640 121.223 0.057 0.000 2.362 360 L HA 0.525 4.869 4.340 0.008 0.000 0.275 360 L C -1.426 175.471 176.870 0.045 0.000 0.998 360 L CA -0.494 54.383 54.840 0.061 0.000 0.820 360 L CB 1.738 43.837 42.059 0.067 0.000 1.270 360 L HN 0.791 nan 8.230 nan 0.000 0.415 361 N N 3.141 121.866 118.700 0.041 0.000 2.405 361 N HA 0.916 5.661 4.740 0.008 0.000 0.285 361 N C -1.678 173.849 175.510 0.028 0.000 1.262 361 N CA -0.430 52.639 53.050 0.032 0.000 0.773 361 N CB 2.399 40.904 38.487 0.029 0.000 1.490 361 N HN 0.759 nan 8.380 nan 0.000 0.486 362 A N 1.340 124.172 122.820 0.020 0.000 2.586 362 A HA 0.436 4.760 4.320 0.008 0.000 0.291 362 A C -1.922 175.665 177.584 0.006 0.000 1.062 362 A CA -0.777 51.268 52.037 0.013 0.000 0.666 362 A CB 1.280 20.287 19.000 0.012 0.000 1.281 362 A HN 0.648 nan 8.150 nan 0.000 0.421 363 N N 0.680 119.380 118.700 -0.001 0.000 2.421 363 N HA 0.725 5.470 4.740 0.008 0.000 0.285 363 N C -0.619 174.879 175.510 -0.020 0.000 1.027 363 N CA -0.043 53.002 53.050 -0.008 0.000 0.918 363 N CB 1.545 40.026 38.487 -0.011 0.000 1.152 363 N HN 0.817 nan 8.380 nan 0.000 0.485 364 I N -1.419 119.134 120.570 -0.027 0.000 3.174 364 I HA 0.687 4.861 4.170 0.008 0.000 0.313 364 I C -0.951 175.138 176.117 -0.047 0.000 1.155 364 I CA -1.013 60.252 61.300 -0.058 0.000 0.977 364 I CB 2.465 40.394 38.000 -0.117 0.000 1.248 364 I HN 0.189 nan 8.210 nan 0.000 0.453 365 R N 2.011 122.471 120.500 -0.067 0.000 2.626 365 R HA 0.450 4.794 4.340 0.008 0.000 0.274 365 R C -1.986 174.295 176.300 -0.032 0.000 1.031 365 R CA -0.839 55.286 56.100 0.041 0.000 0.898 365 R CB 2.028 32.388 30.300 0.099 0.000 1.222 365 R HN 0.552 nan 8.270 nan 0.000 0.455 366 Y N 0.657 121.030 120.300 0.122 0.000 2.304 366 Y HA 0.340 4.894 4.550 0.008 0.000 0.327 366 Y C 0.437 176.296 175.900 -0.069 0.000 1.209 366 Y CA -0.285 57.816 58.100 0.002 0.000 1.299 366 Y CB 1.412 39.873 38.460 0.002 0.000 1.249 366 Y HN 0.159 nan 8.280 nan 0.000 0.519 367 V N 3.121 122.931 119.914 -0.174 0.000 2.531 367 V HA 0.293 4.418 4.120 0.008 0.000 0.301 367 V C -0.710 175.202 176.094 -0.303 0.000 1.034 367 V CA -1.149 60.915 62.300 -0.394 0.000 0.865 367 V CB 1.671 33.105 31.823 -0.649 0.000 0.995 367 V HN 0.685 nan 8.190 nan 0.000 0.424 368 N N 2.791 121.317 118.700 -0.290 0.000 2.469 368 N HA 0.292 5.036 4.740 0.008 0.000 0.253 368 N C 0.618 175.993 175.510 -0.226 0.000 0.970 368 N CA -0.082 52.820 53.050 -0.247 0.000 0.940 368 N CB 1.819 40.153 38.487 -0.254 0.000 1.128 368 N HN 0.836 nan 8.380 nan 0.000 0.503 369 T N -0.329 114.127 114.554 -0.164 0.000 3.134 369 T HA 0.362 4.717 4.350 0.008 0.000 0.260 369 T C 0.927 175.527 174.700 -0.167 0.000 1.027 369 T CA -0.396 61.630 62.100 -0.123 0.000 0.913 369 T CB 0.110 68.959 68.868 -0.032 0.000 1.046 369 T HN 0.288 nan 8.240 nan 0.000 0.553 370 G N 1.508 110.152 108.800 -0.260 0.000 2.630 370 G HA2 0.448 4.413 3.960 0.008 0.000 0.223 370 G HA3 0.448 4.413 3.960 0.008 0.000 0.223 370 G C 0.728 175.424 174.900 -0.339 0.000 1.434 370 G CA 0.131 44.986 45.100 -0.407 0.000 1.057 370 G HN 0.362 nan 8.290 nan 0.000 0.570 371 T N -3.145 111.176 114.554 -0.389 0.000 3.040 371 T HA 0.620 4.975 4.350 0.008 0.000 0.266 371 T C 0.301 174.949 174.700 -0.086 0.000 1.005 371 T CA 0.567 62.548 62.100 -0.199 0.000 0.906 371 T CB 0.474 69.258 68.868 -0.140 0.000 1.082 371 T HN 1.001 nan 8.240 nan 0.000 0.531 372 A N 2.398 125.152 122.820 -0.110 0.000 2.475 372 A HA 0.862 5.187 4.320 0.008 0.000 0.301 372 A C -3.049 174.504 177.584 -0.051 0.000 1.059 372 A CA -2.049 50.029 52.037 0.069 0.000 0.710 372 A CB 1.873 21.093 19.000 0.366 0.000 1.288 372 A HN 0.086 nan 8.150 nan 0.000 0.408 373 P HA 0.587 nan 4.420 nan 0.000 0.279 373 P C -0.780 176.470 177.300 -0.085 0.000 1.276 373 P CA -0.286 62.750 63.100 -0.106 0.000 0.801 373 P CB 1.019 32.620 31.700 -0.165 0.000 1.127 374 I N -0.141 120.268 120.570 -0.269 0.000 2.569 374 I HA 0.258 4.432 4.170 0.008 0.000 0.296 374 I C 0.442 176.364 176.117 -0.324 0.000 1.028 374 I CA -0.495 60.714 61.300 -0.152 0.000 1.082 374 I CB 2.042 39.899 38.000 -0.239 0.000 1.264 374 I HN 0.337 nan 8.210 nan 0.000 0.429 375 Y N 2.356 122.713 120.300 0.095 0.000 2.664 375 Y HA 0.065 4.620 4.550 0.007 0.000 0.278 375 Y C 1.540 177.461 175.900 0.034 0.000 1.130 375 Y CA -0.018 58.125 58.100 0.071 0.000 1.260 375 Y CB 0.270 38.789 38.460 0.097 0.000 1.369 375 Y HN 0.657 nan 8.280 nan 0.000 0.499 376 N N -0.877 117.936 118.700 0.188 0.000 2.143 376 N HA 0.179 4.924 4.740 0.008 0.000 0.229 376 N C -1.162 174.371 175.510 0.037 0.000 1.294 376 N CA 0.248 53.356 53.050 0.097 0.000 0.883 376 N CB 0.708 39.261 38.487 0.111 0.000 1.148 376 N HN -0.029 nan 8.380 nan 0.000 0.511 377 V N 1.679 121.606 119.914 0.021 0.000 2.610 377 V HA 0.332 4.457 4.120 0.008 0.000 0.288 377 V C -0.609 175.444 176.094 -0.068 0.000 1.055 377 V CA -0.724 61.572 62.300 -0.005 0.000 0.902 377 V CB 2.017 33.882 31.823 0.069 0.000 1.030 377 V HN 0.111 nan 8.190 nan 0.000 0.448 378 L N 7.510 128.606 121.223 -0.212 0.000 2.349 378 L HA 0.448 4.793 4.340 0.008 0.000 0.275 378 L C -1.750 175.047 176.870 -0.122 0.000 1.115 378 L CA -1.503 53.120 54.840 -0.361 0.000 0.820 378 L CB 1.589 43.161 42.059 -0.811 0.000 1.135 378 L HN 0.392 nan 8.230 nan 0.000 0.445 379 P HA 0.054 nan 4.420 nan 0.000 0.269 379 P C -0.576 176.806 177.300 0.137 0.000 1.215 379 P CA -0.313 62.865 63.100 0.130 0.000 0.780 379 P CB 0.567 32.425 31.700 0.263 0.000 0.898 380 T N 1.573 116.188 114.554 0.103 0.000 2.910 380 T HA 0.381 4.735 4.350 0.008 0.000 0.293 380 T C 0.167 174.935 174.700 0.113 0.000 1.015 380 T CA 0.126 62.288 62.100 0.103 0.000 1.094 380 T CB 0.215 69.120 68.868 0.062 0.000 0.968 380 T HN 0.377 nan 8.240 nan 0.000 0.521 381 T N 1.948 116.567 114.554 0.107 0.000 2.893 381 T HA 0.462 4.817 4.350 0.008 0.000 0.293 381 T C -0.486 174.247 174.700 0.055 0.000 1.027 381 T CA -0.690 61.459 62.100 0.082 0.000 0.988 381 T CB 1.551 70.463 68.868 0.073 0.000 1.043 381 T HN 0.428 nan 8.240 nan 0.000 0.461 382 S N 2.306 118.032 115.700 0.043 0.000 2.433 382 S HA 0.473 4.947 4.470 0.008 0.000 0.310 382 S C -0.464 174.152 174.600 0.026 0.000 1.097 382 S CA -0.659 57.561 58.200 0.033 0.000 1.103 382 S CB 0.567 63.784 63.200 0.029 0.000 0.992 382 S HN 0.574 nan 8.310 nan 0.000 0.469 383 L N 6.097 127.334 121.223 0.023 0.000 2.281 383 L HA 0.531 4.876 4.340 0.008 0.000 0.285 383 L C -0.929 175.951 176.870 0.017 0.000 1.074 383 L CA 0.116 54.967 54.840 0.018 0.000 0.817 383 L CB 0.480 42.549 42.059 0.017 0.000 1.168 383 L HN 0.398 nan 8.230 nan 0.000 0.434 384 V N 6.140 126.061 119.914 0.013 0.000 2.555 384 V HA 0.442 4.567 4.120 0.008 0.000 0.302 384 V C -0.371 175.725 176.094 0.003 0.000 1.038 384 V CA -0.745 61.561 62.300 0.009 0.000 0.887 384 V CB 1.640 33.467 31.823 0.008 0.000 0.991 384 V HN 0.696 nan 8.190 nan 0.000 0.434 385 L N 4.740 125.964 121.223 0.002 0.000 2.309 385 L HA 0.920 5.265 4.340 0.008 0.000 0.282 385 L C 0.673 177.537 176.870 -0.011 0.000 1.036 385 L CA 1.458 56.294 54.840 -0.007 0.000 0.806 385 L CB 0.944 43.000 42.059 -0.004 0.000 1.220 385 L HN 1.069 nan 8.230 nan 0.000 0.429 386 G N 4.159 112.948 108.800 -0.019 0.000 2.598 386 G HA2 -0.341 3.624 3.960 0.008 0.000 0.269 386 G HA3 -0.341 3.624 3.960 0.008 0.000 0.269 386 G C 0.670 175.561 174.900 -0.015 0.000 1.289 386 G CA 0.440 45.528 45.100 -0.021 0.000 0.926 386 G HN 0.841 nan 8.290 nan 0.000 0.567 387 K N 0.867 121.258 120.400 -0.014 0.000 2.103 387 K HA -0.105 4.219 4.320 0.008 0.000 0.207 387 K C 1.497 178.093 176.600 -0.006 0.000 1.048 387 K CA 1.963 58.243 56.287 -0.011 0.000 0.930 387 K CB -0.202 32.291 32.500 -0.011 0.000 0.716 387 K HN 0.764 nan 8.250 nan 0.000 0.444 388 N N -1.314 117.384 118.700 -0.003 0.000 2.471 388 N HA 0.006 4.750 4.740 0.008 0.000 0.264 388 N C -1.295 174.218 175.510 0.005 0.000 1.493 388 N CA -0.260 52.791 53.050 0.001 0.000 0.932 388 N CB 0.348 38.836 38.487 0.002 0.000 1.405 388 N HN -0.097 nan 8.380 nan 0.000 0.505 389 Q N 1.461 121.263 119.800 0.004 0.000 2.456 389 Q HA 0.241 4.586 4.340 0.008 0.000 0.234 389 Q C -0.690 175.317 176.000 0.012 0.000 1.061 389 Q CA -0.260 55.548 55.803 0.009 0.000 0.896 389 Q CB 1.294 30.037 28.738 0.008 0.000 1.233 389 Q HN 0.186 nan 8.270 nan 0.000 0.506 390 T N 3.165 117.728 114.554 0.015 0.000 2.834 390 T HA 0.137 4.492 4.350 0.008 0.000 0.298 390 T C 1.018 175.731 174.700 0.022 0.000 0.966 390 T CA 0.051 62.161 62.100 0.018 0.000 1.141 390 T CB 0.502 69.382 68.868 0.019 0.000 0.905 390 T HN 0.517 nan 8.240 nan 0.000 0.535 391 L N 1.599 122.836 121.223 0.024 0.000 2.638 391 L HA 0.524 4.868 4.340 0.008 0.000 0.232 391 L C 0.958 177.846 176.870 0.030 0.000 1.099 391 L CA -0.138 54.719 54.840 0.028 0.000 0.883 391 L CB 0.066 42.144 42.059 0.031 0.000 1.136 391 L HN 0.736 nan 8.230 nan 0.000 0.492 392 A N -0.810 122.026 122.820 0.028 0.000 2.583 392 A HA 0.614 4.939 4.320 0.008 0.000 0.292 392 A C -0.916 176.687 177.584 0.030 0.000 1.045 392 A CA -0.363 51.692 52.037 0.029 0.000 0.672 392 A CB 1.056 20.074 19.000 0.030 0.000 1.283 392 A HN -0.131 nan 8.150 nan 0.000 0.419 393 T N 1.986 116.560 114.554 0.033 0.000 2.833 393 T HA 0.520 4.875 4.350 0.008 0.000 0.297 393 T C -0.368 174.360 174.700 0.046 0.000 1.015 393 T CA 0.009 62.132 62.100 0.038 0.000 0.963 393 T CB 0.092 68.982 68.868 0.036 0.000 0.955 393 T HN 0.448 nan 8.240 nan 0.000 0.449 394 I N 4.033 124.636 120.570 0.055 0.000 2.325 394 I HA 0.385 4.559 4.170 0.008 0.000 0.291 394 I C 0.385 176.564 176.117 0.104 0.000 1.019 394 I CA -0.375 60.969 61.300 0.072 0.000 1.302 394 I CB 0.629 38.665 38.000 0.060 0.000 1.401 394 I HN 0.303 nan 8.210 nan 0.000 0.485 395 K N 5.078 125.537 120.400 0.098 0.000 2.426 395 K HA 0.817 5.142 4.320 0.008 0.000 0.251 395 K C -0.943 175.709 176.600 0.086 0.000 0.941 395 K CA -0.776 55.564 56.287 0.089 0.000 0.808 395 K CB 2.711 35.243 32.500 0.054 0.000 1.265 395 K HN 0.647 nan 8.250 nan 0.000 0.432 396 A N 1.869 124.717 122.820 0.046 0.000 2.299 396 A HA 0.483 4.808 4.320 0.008 0.000 0.332 396 A C -0.758 176.817 177.584 -0.014 0.000 1.131 396 A CA -0.781 51.257 52.037 0.002 0.000 0.844 396 A CB 0.669 19.588 19.000 -0.134 0.000 1.251 396 A HN 0.496 nan 8.150 nan 0.000 0.486 397 K N 2.153 122.548 120.400 -0.008 0.000 2.316 397 K HA 0.159 4.484 4.320 0.008 0.000 0.289 397 K C -0.308 176.284 176.600 -0.014 0.000 1.070 397 K CA 0.081 56.367 56.287 -0.002 0.000 0.928 397 K CB 0.690 33.198 32.500 0.012 0.000 1.039 397 K HN 0.738 nan 8.250 nan 0.000 0.480 398 E N 1.682 121.877 120.200 -0.008 0.000 2.442 398 E HA -0.121 4.234 4.350 0.008 0.000 0.262 398 E C 0.104 176.709 176.600 0.008 0.000 1.004 398 E CA 0.285 56.683 56.400 -0.004 0.000 0.928 398 E CB 0.114 29.819 29.700 0.008 0.000 0.937 398 E HN 0.471 nan 8.360 nan 0.000 0.446 399 N N 1.456 120.166 118.700 0.016 0.000 2.753 399 N HA -0.242 4.502 4.740 0.008 0.000 0.251 399 N C -0.398 175.133 175.510 0.034 0.000 1.097 399 N CA 1.144 54.213 53.050 0.031 0.000 0.786 399 N CB -0.543 37.962 38.487 0.030 0.000 1.137 399 N HN 0.475 nan 8.380 nan 0.000 0.566 400 Q N -0.226 119.590 119.800 0.028 0.000 2.141 400 Q HA 0.258 4.602 4.340 0.008 0.000 0.248 400 Q C -0.329 175.711 176.000 0.066 0.000 0.834 400 Q CA -0.239 55.589 55.803 0.041 0.000 1.096 400 Q CB 0.800 29.558 28.738 0.033 0.000 1.189 400 Q HN 0.368 nan 8.270 nan 0.000 0.471 401 L N 1.137 122.401 121.223 0.067 0.000 2.461 401 L HA 0.070 4.414 4.340 0.008 0.000 0.272 401 L C 1.385 178.370 176.870 0.193 0.000 1.197 401 L CA 0.317 55.242 54.840 0.142 0.000 0.836 401 L CB 0.728 42.825 42.059 0.063 0.000 1.105 401 L HN 0.270 nan 8.230 nan 0.000 0.477 402 S N 0.745 116.606 115.700 0.268 0.000 2.575 402 S HA 0.102 4.577 4.470 0.008 0.000 0.215 402 S C 0.248 174.898 174.600 0.084 0.000 0.966 402 S CA -0.392 57.877 58.200 0.116 0.000 0.911 402 S CB 0.188 63.407 63.200 0.032 0.000 0.780 402 S HN 0.783 nan 8.310 nan 0.000 0.514 403 Q N 0.038 119.945 119.800 0.179 0.000 2.874 403 Q HA 0.533 4.878 4.340 0.008 0.000 0.303 403 Q C -0.956 175.157 176.000 0.189 0.000 0.876 403 Q CA -1.299 54.574 55.803 0.117 0.000 0.765 403 Q CB 0.574 29.309 28.738 -0.005 0.000 1.478 403 Q HN 0.349 nan 8.270 nan 0.000 0.434 404 I N -1.018 119.587 120.570 0.057 0.000 2.834 404 I HA 0.583 4.757 4.170 0.008 0.000 0.305 404 I C -0.778 175.334 176.117 -0.008 0.000 1.008 404 I CA -1.148 60.093 61.300 -0.099 0.000 1.273 404 I CB 1.013 38.787 38.000 -0.376 0.000 1.432 404 I HN 0.600 nan 8.210 nan 0.000 0.557 405 L N 5.206 126.364 121.223 -0.109 0.000 2.297 405 L HA 0.670 5.014 4.340 0.008 0.000 0.277 405 L C 0.154 176.932 176.870 -0.152 0.000 1.040 405 L CA -0.299 54.511 54.840 -0.052 0.000 0.867 405 L CB -0.043 41.943 42.059 -0.122 0.000 1.244 405 L HN 0.827 nan 8.230 nan 0.000 0.433 406 A N 6.255 129.011 122.820 -0.107 0.000 2.351 406 A HA 0.705 5.029 4.320 0.008 0.000 0.257 406 A C -2.421 175.084 177.584 -0.131 0.000 1.087 406 A CA -1.259 50.709 52.037 -0.115 0.000 0.798 406 A CB -0.358 18.601 19.000 -0.068 0.000 1.033 406 A HN 0.645 nan 8.150 nan 0.000 0.488 407 P HA 0.016 nan 4.420 nan 0.000 0.269 407 P C 0.322 177.547 177.300 -0.124 0.000 1.209 407 P CA 0.252 63.264 63.100 -0.146 0.000 0.776 407 P CB 0.244 31.871 31.700 -0.122 0.000 0.876 408 N N 0.876 119.489 118.700 -0.144 0.000 2.721 408 N HA -0.262 4.482 4.740 0.008 0.000 0.249 408 N C -0.699 174.726 175.510 -0.143 0.000 1.072 408 N CA 0.542 53.517 53.050 -0.126 0.000 0.710 408 N CB -1.076 37.373 38.487 -0.064 0.000 0.993 408 N HN 0.564 nan 8.380 nan 0.000 0.547 409 N N -1.714 116.854 118.700 -0.220 0.000 3.204 409 N HA 0.545 5.290 4.740 0.008 0.000 0.285 409 N C -1.757 173.553 175.510 -0.334 0.000 1.536 409 N CA -0.529 52.416 53.050 -0.174 0.000 0.832 409 N CB 1.060 39.522 38.487 -0.041 0.000 1.645 409 N HN 0.104 nan 8.380 nan 0.000 0.586 410 Y N -0.483 119.812 120.300 -0.007 0.000 2.598 410 Y HA 0.505 5.059 4.550 0.007 0.000 0.340 410 Y C -1.257 174.688 175.900 0.075 0.000 1.038 410 Y CA -0.574 57.539 58.100 0.022 0.000 1.100 410 Y CB 1.423 39.881 38.460 -0.002 0.000 1.281 410 Y HN 0.392 nan 8.280 nan 0.000 0.488 411 Y N 3.171 123.600 120.300 0.215 0.000 2.333 411 Y HA 0.526 5.080 4.550 0.007 0.000 0.324 411 Y C -3.037 172.981 175.900 0.197 0.000 1.033 411 Y CA -2.949 55.240 58.100 0.148 0.000 1.224 411 Y CB 1.548 40.055 38.460 0.078 0.000 1.120 411 Y HN 0.309 nan 8.280 nan 0.000 0.457 412 P HA 0.238 nan 4.420 nan 0.000 0.274 412 P C -0.580 176.651 177.300 -0.115 0.000 1.256 412 P CA -0.230 62.643 63.100 -0.378 0.000 0.795 412 P CB 0.792 32.313 31.700 -0.298 0.000 1.038 413 S N 1.309 116.939 115.700 -0.116 0.000 2.563 413 S HA -0.001 4.474 4.470 0.008 0.000 0.284 413 S C 1.379 175.935 174.600 -0.074 0.000 1.331 413 S CA -0.262 57.920 58.200 -0.029 0.000 1.047 413 S CB 0.094 63.272 63.200 -0.036 0.000 0.859 413 S HN 0.336 nan 8.310 nan 0.000 0.514 414 K N 2.283 122.626 120.400 -0.095 0.000 2.362 414 K HA -0.133 4.192 4.320 0.008 0.000 0.202 414 K C 1.314 177.845 176.600 -0.115 0.000 1.045 414 K CA 0.961 57.141 56.287 -0.178 0.000 0.936 414 K CB -0.516 31.849 32.500 -0.225 0.000 0.747 414 K HN 0.739 nan 8.250 nan 0.000 0.467 415 N N 0.381 119.036 118.700 -0.075 0.000 2.336 415 N HA -0.024 4.721 4.740 0.008 0.000 0.189 415 N C 0.415 175.888 175.510 -0.061 0.000 1.113 415 N CA 0.094 53.108 53.050 -0.060 0.000 0.858 415 N CB -0.015 38.447 38.487 -0.041 0.000 0.970 415 N HN 0.079 nan 8.380 nan 0.000 0.471 416 L N -0.178 121.000 121.223 -0.075 0.000 2.303 416 L HA 0.709 5.054 4.340 0.008 0.000 0.266 416 L C 0.315 177.140 176.870 -0.074 0.000 1.011 416 L CA -1.609 53.188 54.840 -0.073 0.000 0.818 416 L CB 1.362 43.367 42.059 -0.090 0.000 1.326 416 L HN -0.104 nan 8.230 nan 0.000 0.435 417 A N 1.700 124.484 122.820 -0.060 0.000 2.483 417 A HA 0.468 4.792 4.320 0.008 0.000 0.238 417 A C -2.204 175.349 177.584 -0.052 0.000 1.070 417 A CA -0.720 51.287 52.037 -0.050 0.000 0.770 417 A CB -0.631 18.348 19.000 -0.034 0.000 1.008 417 A HN 0.478 nan 8.150 nan 0.000 0.497 418 P HA 0.371 nan 4.420 nan 0.000 0.279 418 P C -0.672 176.628 177.300 -0.000 0.000 1.282 418 P CA -0.357 62.726 63.100 -0.029 0.000 0.788 418 P CB 0.603 32.282 31.700 -0.036 0.000 1.139 419 I N 0.173 120.760 120.570 0.028 0.000 2.325 419 I HA 0.306 4.481 4.170 0.008 0.000 0.291 419 I C 0.716 176.852 176.117 0.031 0.000 1.019 419 I CA -0.682 60.651 61.300 0.054 0.000 1.302 419 I CB 1.051 39.126 38.000 0.125 0.000 1.401 419 I HN 0.311 nan 8.210 nan 0.000 0.485 420 A N 6.785 129.622 122.820 0.028 0.000 2.331 420 A HA 0.450 4.775 4.320 0.008 0.000 0.283 420 A C 1.018 178.618 177.584 0.027 0.000 1.142 420 A CA -0.483 51.566 52.037 0.020 0.000 0.812 420 A CB 0.570 19.580 19.000 0.016 0.000 1.074 420 A HN 0.883 nan 8.150 nan 0.000 0.497 421 L N 1.294 122.530 121.223 0.022 0.000 2.131 421 L HA -0.114 4.231 4.340 0.008 0.000 0.210 421 L C 0.542 177.427 176.870 0.026 0.000 1.092 421 L CA 1.182 56.038 54.840 0.026 0.000 0.759 421 L CB -0.324 41.748 42.059 0.022 0.000 0.903 421 L HN 0.741 nan 8.230 nan 0.000 0.435 422 N N 0.166 118.879 118.700 0.023 0.000 2.573 422 N HA 0.424 5.169 4.740 0.008 0.000 0.262 422 N C -0.496 175.024 175.510 0.016 0.000 1.029 422 N CA -0.394 52.668 53.050 0.020 0.000 0.882 422 N CB 1.656 40.158 38.487 0.026 0.000 1.204 422 N HN 0.043 nan 8.380 nan 0.000 0.519 423 A N 1.451 124.276 122.820 0.008 0.000 2.462 423 A HA -0.006 4.319 4.320 0.008 0.000 0.243 423 A C 1.372 178.960 177.584 0.006 0.000 1.076 423 A CA -0.052 51.988 52.037 0.005 0.000 0.773 423 A CB 0.584 19.583 19.000 -0.003 0.000 1.010 423 A HN 0.804 nan 8.150 nan 0.000 0.493 424 Q N 0.567 120.374 119.800 0.012 0.000 2.197 424 Q HA -0.231 4.113 4.340 0.008 0.000 0.207 424 Q C 1.105 177.120 176.000 0.025 0.000 0.984 424 Q CA 2.102 57.918 55.803 0.022 0.000 0.869 424 Q CB -0.001 28.748 28.738 0.020 0.000 0.906 424 Q HN 0.923 nan 8.270 nan 0.000 0.426 425 D N 0.754 121.157 120.400 0.005 0.000 2.083 425 D HA -0.148 4.497 4.640 0.008 0.000 0.199 425 D C 0.035 176.300 176.300 -0.058 0.000 0.980 425 D CA 0.857 54.851 54.000 -0.012 0.000 0.851 425 D CB -0.448 40.333 40.800 -0.031 0.000 0.997 425 D HN 0.164 nan 8.370 nan 0.000 0.449 426 D N 0.106 120.432 120.400 -0.123 0.000 2.518 426 D HA -0.134 4.511 4.640 0.008 0.000 0.270 426 D C 0.849 177.043 176.300 -0.177 0.000 1.338 426 D CA -0.013 53.839 54.000 -0.246 0.000 0.983 426 D CB -0.448 40.261 40.800 -0.152 0.000 1.126 426 D HN 0.143 nan 8.370 nan 0.000 0.543 427 F N 1.007 120.968 119.950 0.018 0.000 2.710 427 F HA 0.151 4.681 4.527 0.005 0.000 0.298 427 F C 1.802 177.613 175.800 0.017 0.000 1.137 427 F CA -0.453 57.557 58.000 0.017 0.000 1.444 427 F CB -0.299 38.709 39.000 0.014 0.000 1.111 427 F HN 0.205 nan 8.300 nan 0.000 0.580 428 S N 0.266 115.915 115.700 -0.085 0.000 2.537 428 S HA 0.234 4.709 4.470 0.008 0.000 0.246 428 S C 0.114 174.709 174.600 -0.007 0.000 1.036 428 S CA -0.410 57.812 58.200 0.037 0.000 1.041 428 S CB -0.921 62.276 63.200 -0.005 0.000 0.799 428 S HN 0.324 nan 8.310 nan 0.000 0.456 429 S N 1.014 116.711 115.700 -0.004 0.000 2.525 429 S HA 0.373 4.848 4.470 0.008 0.000 0.278 429 S C 0.114 174.731 174.600 0.029 0.000 1.234 429 S CA -0.617 57.585 58.200 0.004 0.000 1.058 429 S CB 1.204 64.403 63.200 -0.002 0.000 0.983 429 S HN 0.252 nan 8.310 nan 0.000 0.495 430 T N 5.120 119.691 114.554 0.028 0.000 2.829 430 T HA 0.229 4.584 4.350 0.008 0.000 0.293 430 T C -2.216 172.505 174.700 0.034 0.000 0.970 430 T CA -0.398 61.722 62.100 0.034 0.000 1.168 430 T CB -0.302 68.585 68.868 0.031 0.000 0.911 430 T HN 0.463 nan 8.240 nan 0.000 0.535 431 P HA 0.290 nan 4.420 nan 0.000 0.271 431 P C -0.502 176.819 177.300 0.036 0.000 1.218 431 P CA -0.431 62.691 63.100 0.037 0.000 0.780 431 P CB 0.406 32.129 31.700 0.038 0.000 0.901 432 I N 1.858 122.451 120.570 0.037 0.000 2.291 432 I HA 0.222 4.397 4.170 0.008 0.000 0.290 432 I C 0.443 176.587 176.117 0.044 0.000 1.050 432 I CA 0.126 61.449 61.300 0.039 0.000 1.245 432 I CB 0.693 38.716 38.000 0.038 0.000 1.405 432 I HN 0.170 nan 8.210 nan 0.000 0.478 433 T N 7.493 122.074 114.554 0.044 0.000 2.888 433 T HA 0.688 5.042 4.350 0.008 0.000 0.284 433 T C -0.266 174.468 174.700 0.058 0.000 1.017 433 T CA -0.572 61.557 62.100 0.048 0.000 1.022 433 T CB 1.358 70.250 68.868 0.040 0.000 1.013 433 T HN 0.391 nan 8.240 nan 0.000 0.465 434 M N 3.268 122.911 119.600 0.072 0.000 2.386 434 M HA 0.374 4.859 4.480 0.008 0.000 0.293 434 M C -0.240 176.119 176.300 0.097 0.000 1.120 434 M CA -1.120 54.234 55.300 0.091 0.000 0.909 434 M CB 2.069 34.751 32.600 0.136 0.000 1.661 434 M HN 0.689 nan 8.290 nan 0.000 0.452 435 N N 0.916 119.674 118.700 0.096 0.000 2.322 435 N HA 0.029 4.774 4.740 0.008 0.000 0.270 435 N C 0.492 176.104 175.510 0.169 0.000 1.286 435 N CA -0.197 52.923 53.050 0.117 0.000 0.948 435 N CB 0.234 38.783 38.487 0.103 0.000 1.164 435 N HN 0.674 nan 8.380 nan 0.000 0.551 436 Y N -0.061 120.278 120.300 0.066 0.000 2.181 436 Y HA -0.138 4.417 4.550 0.008 0.000 0.288 436 Y C 1.317 177.292 175.900 0.126 0.000 1.146 436 Y CA 1.943 60.098 58.100 0.090 0.000 1.164 436 Y CB -0.625 37.866 38.460 0.052 0.000 0.982 436 Y HN 0.643 nan 8.280 nan 0.000 0.515 437 N N -0.197 118.503 118.700 -0.000 0.000 2.188 437 N HA -0.178 4.567 4.740 0.008 0.000 0.184 437 N C 1.739 177.202 175.510 -0.078 0.000 1.018 437 N CA 1.587 54.580 53.050 -0.096 0.000 0.858 437 N CB -0.242 38.255 38.487 0.018 0.000 0.989 437 N HN 0.503 nan 8.380 nan 0.000 0.426 438 Q N -0.251 119.550 119.800 0.002 0.000 2.084 438 Q HA -0.125 4.220 4.340 0.008 0.000 0.202 438 Q C 1.635 177.638 176.000 0.005 0.000 0.978 438 Q CA 1.100 56.910 55.803 0.011 0.000 0.844 438 Q CB -0.205 28.562 28.738 0.048 0.000 0.898 438 Q HN 0.404 nan 8.270 nan 0.000 0.426 439 F N 1.197 121.096 119.950 -0.084 0.000 2.171 439 F HA -0.175 4.357 4.527 0.008 0.000 0.300 439 F C 1.673 177.402 175.800 -0.118 0.000 1.090 439 F CA 1.120 59.073 58.000 -0.078 0.000 1.293 439 F CB -0.005 38.963 39.000 -0.054 0.000 1.013 439 F HN -0.032 nan 8.300 nan 0.000 0.486 440 L N -0.112 120.992 121.223 -0.199 0.000 2.093 440 L HA -0.181 4.164 4.340 0.008 0.000 0.208 440 L C 2.494 179.220 176.870 -0.240 0.000 1.085 440 L CA 1.767 56.445 54.840 -0.269 0.000 0.755 440 L CB -0.831 41.055 42.059 -0.289 0.000 0.904 440 L HN 0.210 nan 8.230 nan 0.000 0.435 441 E N 0.542 120.634 120.200 -0.180 0.000 2.077 441 E HA -0.267 4.088 4.350 0.008 0.000 0.193 441 E C 2.236 178.741 176.600 -0.158 0.000 0.989 441 E CA 1.057 57.376 56.400 -0.136 0.000 0.800 441 E CB 0.018 29.666 29.700 -0.088 0.000 0.746 441 E HN 0.262 nan 8.360 nan 0.000 0.452 442 L N 1.590 122.693 121.223 -0.199 0.000 2.046 442 L HA -0.179 4.166 4.340 0.008 0.000 0.208 442 L C 2.269 178.983 176.870 -0.259 0.000 1.077 442 L CA 2.105 56.822 54.840 -0.205 0.000 0.747 442 L CB -0.414 41.517 42.059 -0.213 0.000 0.896 442 L HN 0.206 nan 8.230 nan 0.000 0.432 443 E N -0.512 119.449 120.200 -0.398 0.000 2.106 443 E HA -0.296 4.058 4.350 0.008 0.000 0.192 443 E C 2.249 178.738 176.600 -0.185 0.000 0.984 443 E CA 1.214 57.412 56.400 -0.336 0.000 0.806 443 E CB -0.140 29.301 29.700 -0.431 0.000 0.750 443 E HN 0.523 nan 8.360 nan 0.000 0.458 444 K N -0.117 120.179 120.400 -0.174 0.000 2.097 444 K HA -0.126 4.198 4.320 0.008 0.000 0.206 444 K C 1.987 178.524 176.600 -0.106 0.000 1.049 444 K CA 1.915 58.127 56.287 -0.125 0.000 0.933 444 K CB -0.030 32.400 32.500 -0.116 0.000 0.717 444 K HN 0.264 nan 8.250 nan 0.000 0.442 445 T N -2.718 111.774 114.554 -0.104 0.000 3.034 445 T HA 0.154 4.509 4.350 0.008 0.000 0.248 445 T C 0.307 174.966 174.700 -0.069 0.000 1.040 445 T CA -0.087 61.965 62.100 -0.081 0.000 1.107 445 T CB 0.024 68.849 68.868 -0.071 0.000 0.932 445 T HN 0.193 nan 8.240 nan 0.000 0.474 446 K N 1.139 121.494 120.400 -0.076 0.000 3.077 446 K HA -0.201 4.124 4.320 0.008 0.000 0.264 446 K C -0.228 176.354 176.600 -0.030 0.000 1.008 446 K CA 0.443 56.701 56.287 -0.048 0.000 0.740 446 K CB -1.425 31.067 32.500 -0.014 0.000 1.273 446 K HN 0.689 nan 8.250 nan 0.000 0.477 447 Q N 0.164 119.941 119.800 -0.038 0.000 2.379 447 Q HA 0.700 5.044 4.340 0.008 0.000 0.278 447 Q C -1.507 174.480 176.000 -0.022 0.000 1.068 447 Q CA -0.890 54.898 55.803 -0.025 0.000 0.816 447 Q CB 1.682 30.403 28.738 -0.030 0.000 1.387 447 Q HN 0.235 nan 8.270 nan 0.000 0.413 448 L N 1.511 122.727 121.223 -0.011 0.000 2.376 448 L HA 0.690 5.034 4.340 0.008 0.000 0.258 448 L C -0.881 175.988 176.870 -0.001 0.000 1.013 448 L CA -0.868 53.968 54.840 -0.006 0.000 0.822 448 L CB 2.509 44.569 42.059 0.000 0.000 1.388 448 L HN 0.530 nan 8.230 nan 0.000 0.413 449 R N 1.604 122.105 120.500 0.001 0.000 2.670 449 R HA 0.708 5.052 4.340 0.008 0.000 0.289 449 R C -1.788 174.520 176.300 0.013 0.000 0.965 449 R CA -0.683 55.420 56.100 0.005 0.000 0.899 449 R CB 1.648 31.948 30.300 0.000 0.000 1.173 449 R HN 0.544 nan 8.270 nan 0.000 0.456 450 L N 4.202 125.438 121.223 0.022 0.000 2.353 450 L HA 0.335 4.680 4.340 0.008 0.000 0.270 450 L C -1.070 175.825 176.870 0.042 0.000 1.003 450 L CA -0.712 54.146 54.840 0.030 0.000 0.862 450 L CB 1.750 43.828 42.059 0.032 0.000 1.221 450 L HN 0.454 nan 8.230 nan 0.000 0.430 451 D N 2.058 122.481 120.400 0.038 0.000 2.280 451 D HA 0.351 4.996 4.640 0.008 0.000 0.243 451 D C -0.157 176.180 176.300 0.061 0.000 1.129 451 D CA -0.015 54.012 54.000 0.045 0.000 0.848 451 D CB 1.916 42.735 40.800 0.032 0.000 1.107 451 D HN 0.274 nan 8.370 nan 0.000 0.471 452 T N 1.703 116.306 114.554 0.082 0.000 2.807 452 T HA 0.321 4.675 4.350 0.008 0.000 0.279 452 T C -0.073 174.684 174.700 0.095 0.000 0.993 452 T CA -0.978 61.186 62.100 0.107 0.000 0.970 452 T CB 1.389 70.348 68.868 0.153 0.000 0.950 452 T HN 0.311 nan 8.240 nan 0.000 0.441 453 D N 1.855 122.299 120.400 0.074 0.000 2.414 453 D HA 0.077 4.722 4.640 0.008 0.000 0.251 453 D C 0.336 176.622 176.300 -0.023 0.000 1.252 453 D CA -0.568 53.446 54.000 0.022 0.000 0.999 453 D CB 0.617 41.416 40.800 -0.001 0.000 1.093 453 D HN 0.431 nan 8.370 nan 0.000 0.515 454 Q N -0.690 119.009 119.800 -0.168 0.000 2.286 454 Q HA 0.262 4.606 4.340 0.008 0.000 0.281 454 Q C -0.630 174.876 176.000 -0.824 0.000 0.897 454 Q CA -0.328 55.148 55.803 -0.546 0.000 1.023 454 Q CB 0.812 29.337 28.738 -0.355 0.000 1.151 454 Q HN 0.195 nan 8.270 nan 0.000 0.445 455 V N 2.413 122.072 119.914 -0.424 0.000 2.299 455 V HA 0.153 4.277 4.120 0.008 0.000 0.255 455 V C -0.508 175.562 176.094 -0.041 0.000 1.100 455 V CA -0.258 61.910 62.300 -0.219 0.000 0.938 455 V CB -0.829 30.957 31.823 -0.061 0.000 1.139 455 V HN 0.232 nan 8.190 nan 0.000 0.490 456 Y N 2.398 122.746 120.300 0.081 0.000 2.518 456 Y HA 0.814 5.368 4.550 0.007 0.000 0.332 456 Y C 1.137 177.161 175.900 0.207 0.000 1.276 456 Y CA -0.808 57.343 58.100 0.086 0.000 1.418 456 Y CB 0.409 38.844 38.460 -0.041 0.000 1.527 456 Y HN 0.495 nan 8.280 nan 0.000 0.549 457 G N -0.311 108.771 108.800 0.470 0.000 3.271 457 G HA2 0.237 4.201 3.960 0.008 0.000 0.174 457 G HA3 0.237 4.201 3.960 0.008 0.000 0.174 457 G C -0.885 174.200 174.900 0.309 0.000 1.385 457 G CA -0.996 44.295 45.100 0.319 0.000 0.979 457 G HN 0.581 nan 8.290 nan 0.000 0.610 458 N N -0.594 118.216 118.700 0.184 0.000 2.513 458 N HA 0.461 5.206 4.740 0.008 0.000 0.274 458 N C -0.535 174.995 175.510 0.034 0.000 1.189 458 N CA -0.251 52.824 53.050 0.041 0.000 0.975 458 N CB 1.802 40.297 38.487 0.013 0.000 1.157 458 N HN 0.225 nan 8.380 nan 0.000 0.465 459 I N 0.929 121.384 120.570 -0.191 0.000 2.392 459 I HA 0.344 4.519 4.170 0.008 0.000 0.295 459 I C 0.128 176.184 176.117 -0.102 0.000 0.985 459 I CA -0.982 60.191 61.300 -0.212 0.000 1.221 459 I CB 1.417 39.026 38.000 -0.651 0.000 1.366 459 I HN 0.493 nan 8.210 nan 0.000 0.467 460 A N 4.945 127.753 122.820 -0.021 0.000 2.437 460 A HA 0.459 4.783 4.320 0.008 0.000 0.303 460 A C 0.411 178.034 177.584 0.064 0.000 1.324 460 A CA -0.307 51.646 52.037 -0.139 0.000 0.983 460 A CB -0.607 18.179 19.000 -0.357 0.000 1.142 460 A HN 0.779 nan 8.150 nan 0.000 0.541 461 T N -0.034 114.531 114.554 0.019 0.000 2.944 461 T HA 0.526 4.881 4.350 0.008 0.000 0.284 461 T C -0.317 174.449 174.700 0.110 0.000 1.010 461 T CA -0.557 61.610 62.100 0.112 0.000 1.025 461 T CB 0.846 69.747 68.868 0.055 0.000 1.079 461 T HN 0.456 nan 8.240 nan 0.000 0.516 462 Y N 1.958 122.280 120.300 0.036 0.000 2.335 462 Y HA 0.363 4.918 4.550 0.008 0.000 0.331 462 Y C 0.336 176.157 175.900 -0.132 0.000 1.094 462 Y CA -0.853 57.194 58.100 -0.088 0.000 1.253 462 Y CB 0.673 39.032 38.460 -0.168 0.000 1.203 462 Y HN 0.788 nan 8.280 nan 0.000 0.508 463 N N 5.856 124.063 118.700 -0.822 0.000 2.446 463 N HA 0.082 4.826 4.740 0.008 0.000 0.265 463 N C -0.083 174.992 175.510 -0.726 0.000 0.975 463 N CA -0.217 52.517 53.050 -0.527 0.000 0.928 463 N CB 0.469 38.781 38.487 -0.292 0.000 1.160 463 N HN 0.732 nan 8.380 nan 0.000 0.495 464 F N 2.172 122.014 119.950 -0.182 0.000 2.293 464 F HA -0.040 4.492 4.527 0.008 0.000 0.300 464 F C 2.087 177.886 175.800 -0.001 0.000 1.086 464 F CA 0.838 58.844 58.000 0.009 0.000 1.375 464 F CB 0.224 39.345 39.000 0.202 0.000 1.045 464 F HN 0.568 nan 8.300 nan 0.000 0.516 465 E N 0.347 120.602 120.200 0.092 0.000 2.017 465 E HA -0.234 4.121 4.350 0.008 0.000 0.193 465 E C 1.577 178.182 176.600 0.007 0.000 0.997 465 E CA 1.642 58.071 56.400 0.048 0.000 0.804 465 E CB -0.368 29.326 29.700 -0.010 0.000 0.757 465 E HN 0.498 nan 8.360 nan 0.000 0.448 466 N N -0.752 117.906 118.700 -0.070 0.000 2.299 466 N HA 0.074 4.819 4.740 0.008 0.000 0.187 466 N C 0.819 176.261 175.510 -0.114 0.000 1.099 466 N CA 0.626 53.632 53.050 -0.073 0.000 0.867 466 N CB 0.670 39.111 38.487 -0.077 0.000 0.974 466 N HN 0.171 nan 8.380 nan 0.000 0.477 467 G N 0.289 108.941 108.800 -0.247 0.000 2.323 467 G HA2 -0.330 3.635 3.960 0.008 0.000 0.292 467 G HA3 -0.330 3.635 3.960 0.008 0.000 0.292 467 G C -0.448 174.312 174.900 -0.233 0.000 1.040 467 G CA 0.217 45.144 45.100 -0.288 0.000 0.942 467 G HN 0.518 nan 8.290 nan 0.000 0.506 468 R N -1.613 118.658 120.500 -0.382 0.000 2.771 468 R HA 0.589 4.934 4.340 0.008 0.000 0.274 468 R C -0.419 175.759 176.300 -0.204 0.000 0.987 468 R CA -0.998 54.998 56.100 -0.174 0.000 0.908 468 R CB 2.234 32.471 30.300 -0.105 0.000 1.213 468 R HN 0.087 nan 8.270 nan 0.000 0.468 469 V N 2.813 122.702 119.914 -0.042 0.000 2.432 469 V HA 0.471 4.595 4.120 0.008 0.000 0.275 469 V C 0.232 176.289 176.094 -0.063 0.000 1.043 469 V CA -0.210 62.086 62.300 -0.006 0.000 0.925 469 V CB 1.112 32.977 31.823 0.071 0.000 0.985 469 V HN 0.578 nan 8.190 nan 0.000 0.466 470 R N 2.894 123.338 120.500 -0.093 0.000 2.707 470 R HA 0.484 4.829 4.340 0.008 0.000 0.272 470 R C -1.589 174.609 176.300 -0.170 0.000 1.011 470 R CA -0.657 55.364 56.100 -0.131 0.000 0.893 470 R CB 2.418 32.654 30.300 -0.106 0.000 1.233 470 R HN 0.459 nan 8.270 nan 0.000 0.464 471 V N 3.162 122.936 119.914 -0.233 0.000 2.493 471 V HA -0.036 4.089 4.120 0.008 0.000 0.292 471 V C 0.223 176.240 176.094 -0.128 0.000 1.016 471 V CA 0.377 62.538 62.300 -0.233 0.000 1.097 471 V CB 0.550 32.238 31.823 -0.225 0.000 0.947 471 V HN 0.565 nan 8.190 nan 0.000 0.479 472 D N 3.740 124.073 120.400 -0.112 0.000 2.329 472 D HA 0.220 4.865 4.640 0.008 0.000 0.232 472 D C 1.321 177.576 176.300 -0.076 0.000 1.088 472 D CA -0.069 53.879 54.000 -0.087 0.000 0.835 472 D CB 1.754 42.501 40.800 -0.088 0.000 1.078 472 D HN 0.649 nan 8.370 nan 0.000 0.495 473 T N 0.285 114.805 114.554 -0.058 0.000 3.051 473 T HA 0.027 4.382 4.350 0.008 0.000 0.269 473 T C 1.684 176.355 174.700 -0.050 0.000 1.127 473 T CA 0.571 62.645 62.100 -0.043 0.000 1.107 473 T CB -0.027 68.822 68.868 -0.032 0.000 0.898 473 T HN 0.374 nan 8.240 nan 0.000 0.517 474 G N 0.482 109.244 108.800 -0.064 0.000 2.838 474 G HA2 0.257 4.222 3.960 0.008 0.000 0.210 474 G HA3 0.257 4.222 3.960 0.008 0.000 0.210 474 G C 0.401 175.246 174.900 -0.091 0.000 1.153 474 G CA -0.368 44.690 45.100 -0.070 0.000 0.778 474 G HN 0.506 nan 8.290 nan 0.000 0.539 475 S N 0.826 116.458 115.700 -0.114 0.000 2.442 475 S HA 0.502 4.977 4.470 0.008 0.000 0.297 475 S C -0.719 173.774 174.600 -0.180 0.000 1.131 475 S CA -0.710 57.389 58.200 -0.168 0.000 1.092 475 S CB 1.542 64.614 63.200 -0.215 0.000 0.998 475 S HN 0.303 nan 8.310 nan 0.000 0.478 476 N N 1.248 119.844 118.700 -0.174 0.000 2.310 476 N HA 0.198 4.943 4.740 0.008 0.000 0.292 476 N C 0.039 175.499 175.510 -0.083 0.000 1.049 476 N CA -0.650 52.336 53.050 -0.107 0.000 0.849 476 N CB 0.948 39.423 38.487 -0.020 0.000 1.532 476 N HN 0.671 nan 8.380 nan 0.000 0.479 477 W N 1.848 123.193 121.300 0.074 0.000 2.331 477 W HA -0.147 4.517 4.660 0.007 0.000 0.291 477 W C 2.187 178.729 176.519 0.037 0.000 1.214 477 W CA 0.705 58.111 57.345 0.102 0.000 1.228 477 W CB 0.068 29.667 29.460 0.231 0.000 1.135 477 W HN 0.521 nan 8.180 nan 0.000 0.537 478 S N -0.034 115.794 115.700 0.213 0.000 2.419 478 S HA -0.194 4.281 4.470 0.008 0.000 0.233 478 S C 1.316 175.953 174.600 0.063 0.000 1.016 478 S CA 1.520 59.774 58.200 0.090 0.000 0.974 478 S CB -0.277 62.946 63.200 0.038 0.000 0.786 478 S HN 0.426 nan 8.310 nan 0.000 0.492 479 E N 0.123 120.352 120.200 0.048 0.000 2.230 479 E HA 0.005 4.359 4.350 0.008 0.000 0.192 479 E C 1.834 178.452 176.600 0.029 0.000 0.987 479 E CA 0.534 56.942 56.400 0.013 0.000 0.841 479 E CB 0.071 29.755 29.700 -0.027 0.000 0.783 479 E HN 0.279 nan 8.360 nan 0.000 0.481 480 V N 1.208 121.168 119.914 0.076 0.000 2.426 480 V HA -0.155 3.970 4.120 0.008 0.000 0.242 480 V C 2.225 178.411 176.094 0.152 0.000 1.036 480 V CA 0.977 63.348 62.300 0.118 0.000 1.044 480 V CB -0.386 31.531 31.823 0.158 0.000 0.688 480 V HN 0.233 nan 8.190 nan 0.000 0.462 481 L N 0.190 121.536 121.223 0.204 0.000 2.051 481 L HA -0.186 4.158 4.340 0.008 0.000 0.214 481 L C -0.008 176.878 176.870 0.026 0.000 1.076 481 L CA 2.020 56.926 54.840 0.111 0.000 0.758 481 L CB -2.051 40.071 42.059 0.106 0.000 0.890 481 L HN 0.364 nan 8.230 nan 0.000 0.433 482 P HA -0.174 nan 4.420 nan 0.000 0.217 482 P C 1.508 178.808 177.300 0.000 0.000 1.150 482 P CA 1.264 64.367 63.100 0.006 0.000 0.832 482 P CB 0.036 31.740 31.700 0.006 0.000 0.787 483 Q N -0.950 118.858 119.800 0.012 0.000 2.083 483 Q HA -0.075 4.269 4.340 0.008 0.000 0.198 483 Q C 2.198 178.201 176.000 0.005 0.000 0.969 483 Q CA 1.076 56.887 55.803 0.013 0.000 0.838 483 Q CB -0.555 28.200 28.738 0.028 0.000 0.900 483 Q HN 0.268 nan 8.270 nan 0.000 0.436 484 I N 0.854 121.420 120.570 -0.007 0.000 2.179 484 I HA -0.328 3.847 4.170 0.008 0.000 0.242 484 I C 2.264 178.329 176.117 -0.087 0.000 1.088 484 I CA 1.406 62.673 61.300 -0.056 0.000 1.357 484 I CB -0.206 37.705 38.000 -0.148 0.000 1.051 484 I HN 0.278 nan 8.210 nan 0.000 0.409 485 Q N 0.022 119.770 119.800 -0.087 0.000 2.170 485 Q HA -0.267 4.078 4.340 0.008 0.000 0.203 485 Q C 1.959 177.943 176.000 -0.027 0.000 0.976 485 Q CA 1.585 57.351 55.803 -0.061 0.000 0.858 485 Q CB -0.068 28.645 28.738 -0.041 0.000 0.907 485 Q HN 0.425 nan 8.270 nan 0.000 0.433 486 E N -0.029 120.158 120.200 -0.021 0.000 2.318 486 E HA -0.079 4.275 4.350 0.008 0.000 0.193 486 E C 1.444 178.040 176.600 -0.007 0.000 0.998 486 E CA 1.385 57.776 56.400 -0.015 0.000 0.859 486 E CB 0.287 29.979 29.700 -0.013 0.000 0.812 486 E HN 0.320 nan 8.360 nan 0.000 0.492 487 T N -2.672 111.881 114.554 -0.002 0.000 3.054 487 T HA 0.151 4.506 4.350 0.008 0.000 0.255 487 T C 0.723 175.431 174.700 0.014 0.000 1.035 487 T CA 0.198 62.304 62.100 0.010 0.000 0.941 487 T CB -0.019 68.862 68.868 0.022 0.000 1.026 487 T HN 0.130 nan 8.240 nan 0.000 0.533 488 T N -0.335 114.223 114.554 0.007 0.000 2.927 488 T HA 0.822 5.176 4.350 0.008 0.000 0.286 488 T C -0.521 174.195 174.700 0.027 0.000 1.040 488 T CA -0.797 61.313 62.100 0.016 0.000 1.010 488 T CB 1.735 70.609 68.868 0.009 0.000 1.177 488 T HN 0.341 nan 8.240 nan 0.000 0.546 489 A N 1.001 123.844 122.820 0.039 0.000 2.292 489 A HA 0.719 5.044 4.320 0.008 0.000 0.319 489 A C 0.102 177.730 177.584 0.073 0.000 1.206 489 A CA -0.934 51.138 52.037 0.059 0.000 0.835 489 A CB 0.617 19.651 19.000 0.057 0.000 1.164 489 A HN 0.942 nan 8.150 nan 0.000 0.505 490 R N 2.399 122.954 120.500 0.092 0.000 2.346 490 R HA 0.687 5.031 4.340 0.008 0.000 0.311 490 R C -1.466 174.893 176.300 0.098 0.000 0.983 490 R CA -0.329 55.832 56.100 0.103 0.000 0.880 490 R CB 0.574 30.938 30.300 0.107 0.000 1.100 490 R HN 0.664 nan 8.270 nan 0.000 0.453 491 I N 6.224 126.870 120.570 0.127 0.000 2.478 491 I HA 0.324 4.499 4.170 0.008 0.000 0.287 491 I C -0.591 175.625 176.117 0.164 0.000 1.042 491 I CA -0.731 60.640 61.300 0.119 0.000 1.067 491 I CB 2.087 40.213 38.000 0.210 0.000 1.233 491 I HN 0.546 nan 8.210 nan 0.000 0.431 492 I N 6.271 126.819 120.570 -0.036 0.000 2.339 492 I HA 0.383 4.558 4.170 0.008 0.000 0.290 492 I C -0.955 175.048 176.117 -0.190 0.000 0.994 492 I CA -0.545 60.708 61.300 -0.078 0.000 1.191 492 I CB 1.500 39.349 38.000 -0.252 0.000 1.343 492 I HN 0.375 nan 8.210 nan 0.000 0.458 493 F N 7.205 126.875 119.950 -0.465 0.000 2.540 493 F HA 0.409 4.940 4.527 0.008 0.000 0.317 493 F C 0.220 175.748 175.800 -0.454 0.000 1.104 493 F CA -0.891 56.690 58.000 -0.698 0.000 0.913 493 F CB 1.441 39.577 39.000 -1.441 0.000 1.170 493 F HN 0.524 nan 8.300 nan 0.000 0.450 494 N N 2.347 120.418 118.700 -1.047 0.000 2.200 494 N HA 0.157 4.902 4.740 0.008 0.000 0.224 494 N C 1.272 176.254 175.510 -0.880 0.000 1.179 494 N CA 0.427 53.024 53.050 -0.754 0.000 0.877 494 N CB 0.088 38.341 38.487 -0.389 0.000 1.072 494 N HN 0.734 nan 8.380 nan 0.000 0.519 495 G N 1.098 108.787 108.800 -1.853 0.000 2.448 495 G HA2 -0.292 3.672 3.960 0.008 0.000 0.219 495 G HA3 -0.292 3.672 3.960 0.008 0.000 0.219 495 G C 1.364 176.109 174.900 -0.258 0.000 1.127 495 G CA 0.689 45.224 45.100 -0.941 0.000 0.766 495 G HN 0.453 nan 8.290 nan 0.000 0.552 496 K N 0.939 121.183 120.400 -0.261 0.000 2.002 496 K HA -0.136 4.188 4.320 0.008 0.000 0.209 496 K C 0.858 177.484 176.600 0.042 0.000 1.048 496 K CA 1.833 58.176 56.287 0.094 0.000 0.930 496 K CB 0.016 32.584 32.500 0.114 0.000 0.714 496 K HN 0.442 nan 8.250 nan 0.000 0.438 497 D N -1.399 118.974 120.400 -0.045 0.000 2.704 497 D HA 0.078 4.723 4.640 0.008 0.000 0.291 497 D C 0.230 176.468 176.300 -0.104 0.000 1.610 497 D CA -0.314 53.660 54.000 -0.043 0.000 0.807 497 D CB 0.207 41.001 40.800 -0.010 0.000 1.233 497 D HN 0.135 nan 8.370 nan 0.000 0.445 498 L N -0.868 120.264 121.223 -0.152 0.000 5.044 498 L HA -0.199 4.146 4.340 0.008 0.000 0.412 498 L C -0.621 176.165 176.870 -0.141 0.000 0.971 498 L CA 0.682 55.416 54.840 -0.178 0.000 1.411 498 L CB -1.948 39.947 42.059 -0.273 0.000 1.884 498 L HN 0.320 nan 8.230 nan 0.000 0.631 499 N N 0.760 119.384 118.700 -0.127 0.000 2.524 499 N HA 0.462 5.206 4.740 0.008 0.000 0.283 499 N C 0.271 175.701 175.510 -0.133 0.000 1.142 499 N CA -0.402 52.588 53.050 -0.100 0.000 0.984 499 N CB 1.001 39.456 38.487 -0.054 0.000 1.155 499 N HN 0.187 nan 8.380 nan 0.000 0.467 500 L N 1.504 122.656 121.223 -0.118 0.000 2.385 500 L HA 0.230 4.574 4.340 0.008 0.000 0.281 500 L C -0.257 176.573 176.870 -0.067 0.000 1.106 500 L CA -0.454 54.312 54.840 -0.123 0.000 0.856 500 L CB 0.301 42.297 42.059 -0.105 0.000 1.186 500 L HN 0.047 nan 8.230 nan 0.000 0.453 501 V N 3.699 123.592 119.914 -0.035 0.000 2.384 501 V HA 0.262 4.387 4.120 0.008 0.000 0.287 501 V C 0.123 176.333 176.094 0.194 0.000 1.020 501 V CA -0.624 61.729 62.300 0.088 0.000 0.850 501 V CB 1.732 33.664 31.823 0.182 0.000 0.987 501 V HN 0.725 nan 8.190 nan 0.000 0.436 502 E N 5.565 125.847 120.200 0.136 0.000 2.191 502 E HA 0.585 4.939 4.350 0.008 0.000 0.278 502 E C -0.938 175.741 176.600 0.131 0.000 0.972 502 E CA -0.827 55.672 56.400 0.164 0.000 0.804 502 E CB 1.100 30.873 29.700 0.121 0.000 1.110 502 E HN 0.468 nan 8.360 nan 0.000 0.394 503 R N 3.088 123.687 120.500 0.165 0.000 2.771 503 R HA 0.486 4.830 4.340 0.008 0.000 0.274 503 R C -0.811 175.564 176.300 0.125 0.000 0.987 503 R CA -0.806 55.298 56.100 0.007 0.000 0.908 503 R CB 1.909 31.938 30.300 -0.451 0.000 1.213 503 R HN 0.611 nan 8.270 nan 0.000 0.468 504 R N 1.555 122.158 120.500 0.172 0.000 2.513 504 R HA 0.537 4.882 4.340 0.008 0.000 0.301 504 R C -0.593 175.749 176.300 0.069 0.000 0.968 504 R CA -0.813 55.365 56.100 0.130 0.000 0.872 504 R CB 1.611 31.974 30.300 0.104 0.000 1.177 504 R HN 0.347 nan 8.270 nan 0.000 0.444 505 I N 2.120 122.711 120.570 0.034 0.000 2.404 505 I HA 0.317 4.492 4.170 0.008 0.000 0.293 505 I C 0.290 176.420 176.117 0.022 0.000 0.992 505 I CA -0.424 60.881 61.300 0.008 0.000 1.149 505 I CB 1.995 39.981 38.000 -0.024 0.000 1.315 505 I HN 0.617 nan 8.210 nan 0.000 0.446 506 A N 4.903 127.741 122.820 0.030 0.000 2.548 506 A HA 0.649 4.974 4.320 0.008 0.000 0.247 506 A C 0.151 177.752 177.584 0.030 0.000 1.067 506 A CA 0.340 52.400 52.037 0.040 0.000 0.757 506 A CB -0.277 18.759 19.000 0.060 0.000 0.996 506 A HN 0.931 nan 8.150 nan 0.000 0.504 507 A N 2.116 124.953 122.820 0.028 0.000 2.556 507 A HA 0.678 5.003 4.320 0.008 0.000 0.294 507 A C -0.094 177.503 177.584 0.021 0.000 1.091 507 A CA 0.022 52.072 52.037 0.022 0.000 0.704 507 A CB 0.887 19.898 19.000 0.020 0.000 1.300 507 A HN 2.264 nan 8.150 nan 0.000 0.406 508 V N 0.636 120.560 119.914 0.017 0.000 2.686 508 V HA 0.365 4.490 4.120 0.008 0.000 0.295 508 V C 0.257 176.356 176.094 0.008 0.000 1.055 508 V CA -0.539 61.770 62.300 0.015 0.000 1.050 508 V CB 1.106 32.937 31.823 0.013 0.000 0.984 508 V HN 0.803 nan 8.190 nan 0.000 0.482 509 N N 6.999 125.703 118.700 0.007 0.000 2.415 509 N HA 0.245 4.990 4.740 0.008 0.000 0.250 509 N C -0.949 174.560 175.510 -0.001 0.000 1.127 509 N CA -1.382 51.669 53.050 0.001 0.000 0.945 509 N CB 1.314 39.801 38.487 0.000 0.000 1.196 509 N HN 0.691 nan 8.380 nan 0.000 0.499 510 P HA -0.174 nan 4.420 nan 0.000 0.220 510 P C 0.843 178.140 177.300 -0.006 0.000 1.155 510 P CA 0.872 63.968 63.100 -0.006 0.000 0.880 510 P CB 0.236 31.929 31.700 -0.011 0.000 0.790 517 T N 0.328 114.898 114.554 0.027 0.000 2.988 517 T HA 0.351 4.706 4.350 0.008 0.000 0.240 517 T C 0.674 175.400 174.700 0.044 0.000 1.014 517 T CA 0.293 62.414 62.100 0.036 0.000 1.155 517 T CB -0.004 68.885 68.868 0.035 0.000 0.872 517 T HN 0.182 nan 8.240 nan 0.000 0.440 518 K N 2.479 122.905 120.400 0.042 0.000 2.355 518 K HA 0.294 4.619 4.320 0.008 0.000 0.270 518 K C -2.509 174.119 176.600 0.046 0.000 1.003 518 K CA -1.476 54.840 56.287 0.049 0.000 0.957 518 K CB 0.516 33.042 32.500 0.044 0.000 0.939 518 K HN 0.298 nan 8.250 nan 0.000 0.482 519 P HA -0.006 nan 4.420 nan 0.000 0.269 519 P C -0.628 176.691 177.300 0.032 0.000 1.209 519 P CA 0.105 63.234 63.100 0.048 0.000 0.776 519 P CB 0.482 32.219 31.700 0.063 0.000 0.876 520 D N 1.590 122.002 120.400 0.021 0.000 2.341 520 D HA 0.285 4.930 4.640 0.008 0.000 0.245 520 D C -0.236 176.066 176.300 0.004 0.000 1.106 520 D CA 0.443 54.449 54.000 0.011 0.000 0.905 520 D CB 0.646 41.449 40.800 0.006 0.000 1.202 520 D HN 0.149 nan 8.370 nan 0.000 0.426 521 M N 1.598 121.197 119.600 -0.001 0.000 2.263 521 M HA 0.198 4.683 4.480 0.008 0.000 0.295 521 M C -0.747 175.545 176.300 -0.014 0.000 1.028 521 M CA -0.515 54.779 55.300 -0.010 0.000 0.921 521 M CB 1.646 34.242 32.600 -0.007 0.000 1.601 521 M HN 0.259 nan 8.290 nan 0.000 0.440 522 T N 1.679 116.220 114.554 -0.022 0.000 2.934 522 T HA 0.417 4.772 4.350 0.008 0.000 0.283 522 T C 0.758 175.445 174.700 -0.022 0.000 1.005 522 T CA -0.910 61.176 62.100 -0.023 0.000 1.041 522 T CB 1.016 69.869 68.868 -0.026 0.000 1.042 522 T HN 0.728 nan 8.240 nan 0.000 0.505 523 L N 0.856 122.070 121.223 -0.015 0.000 2.083 523 L HA 0.084 4.429 4.340 0.008 0.000 0.209 523 L C 2.533 179.383 176.870 -0.033 0.000 1.083 523 L CA 1.791 56.632 54.840 0.003 0.000 0.752 523 L CB -0.962 41.120 42.059 0.038 0.000 0.899 523 L HN 0.880 nan 8.230 nan 0.000 0.433 524 K N -0.642 119.734 120.400 -0.041 0.000 2.057 524 K HA -0.248 4.077 4.320 0.008 0.000 0.207 524 K C 2.073 178.634 176.600 -0.065 0.000 1.049 524 K CA 1.679 57.931 56.287 -0.057 0.000 0.931 524 K CB -0.028 32.458 32.500 -0.024 0.000 0.714 524 K HN 0.270 nan 8.250 nan 0.000 0.440 525 E N 0.488 120.658 120.200 -0.051 0.000 2.106 525 E HA -0.092 4.263 4.350 0.008 0.000 0.192 525 E C 1.627 178.179 176.600 -0.081 0.000 0.984 525 E CA 1.379 57.743 56.400 -0.059 0.000 0.806 525 E CB -0.200 29.465 29.700 -0.058 0.000 0.750 525 E HN 0.397 nan 8.360 nan 0.000 0.458 526 A N 0.111 122.886 122.820 -0.076 0.000 1.877 526 A HA -0.164 4.160 4.320 0.008 0.000 0.216 526 A C 2.044 179.587 177.584 -0.069 0.000 1.186 526 A CA 1.444 53.435 52.037 -0.077 0.000 0.620 526 A CB -0.732 18.246 19.000 -0.037 0.000 0.822 526 A HN 0.300 nan 8.150 nan 0.000 0.443 527 L N -0.089 121.066 121.223 -0.112 0.000 2.079 527 L HA -0.181 4.164 4.340 0.008 0.000 0.210 527 L C 2.386 179.251 176.870 -0.009 0.000 1.081 527 L CA 2.009 56.718 54.840 -0.218 0.000 0.752 527 L CB -0.591 41.039 42.059 -0.715 0.000 0.896 527 L HN 0.381 nan 8.230 nan 0.000 0.433 528 K N -0.314 120.083 120.400 -0.004 0.000 2.007 528 K HA -0.067 4.258 4.320 0.008 0.000 0.206 528 K C 2.037 178.660 176.600 0.038 0.000 1.047 528 K CA 1.752 58.084 56.287 0.077 0.000 0.937 528 K CB -0.322 32.199 32.500 0.035 0.000 0.718 528 K HN 0.399 nan 8.250 nan 0.000 0.438 529 I N -1.953 118.581 120.570 -0.061 0.000 2.439 529 I HA -0.032 4.143 4.170 0.008 0.000 0.251 529 I C 2.195 178.228 176.117 -0.140 0.000 1.139 529 I CA 1.245 62.469 61.300 -0.126 0.000 1.438 529 I CB -0.240 37.546 38.000 -0.357 0.000 1.085 529 I HN -0.058 nan 8.210 nan 0.000 0.427 530 A N 0.725 123.438 122.820 -0.179 0.000 1.943 530 A HA 0.187 4.512 4.320 0.008 0.000 0.213 530 A C 1.655 178.925 177.584 -0.524 0.000 1.181 530 A CA 0.817 52.630 52.037 -0.373 0.000 0.653 530 A CB -0.595 18.111 19.000 -0.490 0.000 0.833 530 A HN 0.481 nan 8.150 nan 0.000 0.451 531 F N -1.321 118.653 119.950 0.041 0.000 2.706 531 F HA 0.393 4.924 4.527 0.008 0.000 0.308 531 F C 1.651 177.588 175.800 0.228 0.000 1.095 531 F CA 0.372 58.444 58.000 0.120 0.000 1.244 531 F CB 0.585 39.609 39.000 0.041 0.000 1.063 531 F HN 0.327 nan 8.300 nan 0.000 0.582 532 G N 0.538 109.531 108.800 0.323 0.000 2.149 532 G HA2 -0.289 3.675 3.960 0.008 0.000 0.235 532 G HA3 -0.289 3.675 3.960 0.008 0.000 0.235 532 G C 0.120 175.183 174.900 0.272 0.000 1.018 532 G CA -0.544 44.702 45.100 0.243 0.000 0.728 532 G HN 0.116 nan 8.290 nan 0.000 0.508 533 F N 1.331 121.365 119.950 0.140 0.000 2.440 533 F HA 0.528 5.060 4.527 0.008 0.000 0.323 533 F C 1.020 176.859 175.800 0.066 0.000 1.192 533 F CA 0.475 58.549 58.000 0.122 0.000 1.252 533 F CB 0.763 39.798 39.000 0.058 0.000 1.214 533 F HN 0.505 nan 8.300 nan 0.000 0.578 534 N N -0.485 118.362 118.700 0.246 0.000 2.934 534 N HA 0.314 5.058 4.740 0.008 0.000 0.253 534 N C -2.146 173.447 175.510 0.140 0.000 1.466 534 N CA -1.106 52.031 53.050 0.146 0.000 0.858 534 N CB 1.357 39.890 38.487 0.077 0.000 1.459 534 N HN 0.548 nan 8.380 nan 0.000 0.532 535 E N -0.764 119.495 120.200 0.098 0.000 3.108 535 E HA 0.347 4.702 4.350 0.008 0.000 0.228 535 E C -2.304 174.334 176.600 0.063 0.000 1.176 535 E CA -1.565 54.888 56.400 0.089 0.000 0.881 535 E CB 1.591 31.341 29.700 0.082 0.000 1.354 535 E HN 0.328 nan 8.360 nan 0.000 0.400 536 P HA -0.160 nan 4.420 nan 0.000 0.218 536 P C -0.095 177.228 177.300 0.038 0.000 1.146 536 P CA 1.225 64.349 63.100 0.040 0.000 0.813 536 P CB 0.156 31.876 31.700 0.033 0.000 0.778 537 N N -3.075 115.651 118.700 0.043 0.000 2.377 537 N HA 0.306 5.051 4.740 0.008 0.000 0.259 537 N C 0.644 176.179 175.510 0.042 0.000 1.332 537 N CA 0.444 53.517 53.050 0.038 0.000 0.877 537 N CB 0.870 39.377 38.487 0.034 0.000 1.299 537 N HN -0.008 nan 8.380 nan 0.000 0.501 538 G N 0.553 109.383 108.800 0.049 0.000 2.217 538 G HA2 -0.289 3.675 3.960 0.008 0.000 0.246 538 G HA3 -0.289 3.675 3.960 0.008 0.000 0.246 538 G C -0.258 174.681 174.900 0.063 0.000 0.990 538 G CA -0.313 44.818 45.100 0.051 0.000 0.627 538 G HN 0.409 nan 8.290 nan 0.000 0.522 539 N N 0.632 119.374 118.700 0.071 0.000 2.414 539 N HA 0.542 5.286 4.740 0.008 0.000 0.256 539 N C -0.131 175.453 175.510 0.124 0.000 1.029 539 N CA -0.656 52.448 53.050 0.090 0.000 0.948 539 N CB 1.687 40.221 38.487 0.078 0.000 1.102 539 N HN 0.252 nan 8.380 nan 0.000 0.496 540 L N 2.982 124.300 121.223 0.157 0.000 2.455 540 L HA 0.071 4.416 4.340 0.008 0.000 0.272 540 L C -0.063 176.992 176.870 0.309 0.000 1.174 540 L CA 0.727 55.703 54.840 0.227 0.000 0.869 540 L CB 0.057 42.249 42.059 0.222 0.000 1.130 540 L HN 0.656 nan 8.230 nan 0.000 0.474 541 Q N 3.835 123.843 119.800 0.346 0.000 2.482 541 Q HA 0.370 4.715 4.340 0.008 0.000 0.286 541 Q C -1.810 174.297 176.000 0.178 0.000 1.007 541 Q CA -0.921 55.071 55.803 0.315 0.000 0.801 541 Q CB 1.368 30.209 28.738 0.172 0.000 1.455 541 Q HN 0.513 nan 8.270 nan 0.000 0.398 542 Y N 1.750 121.948 120.300 -0.169 0.000 2.388 542 Y HA 0.293 4.847 4.550 0.008 0.000 0.328 542 Y C -0.609 175.193 175.900 -0.163 0.000 0.963 542 Y CA -0.273 57.448 58.100 -0.631 0.000 1.240 542 Y CB 1.062 38.782 38.460 -1.233 0.000 1.118 542 Y HN 0.930 nan 8.280 nan 0.000 0.484 543 Q N 4.808 124.265 119.800 -0.572 0.000 2.452 543 Q HA -0.248 4.097 4.340 0.008 0.000 0.318 543 Q C 1.079 177.000 176.000 -0.132 0.000 1.386 543 Q CA 1.172 56.742 55.803 -0.389 0.000 0.872 543 Q CB -1.375 27.025 28.738 -0.563 0.000 1.151 543 Q HN 1.366 nan 8.270 nan 0.000 0.417 544 G N -0.582 108.185 108.800 -0.056 0.000 2.205 544 G HA2 -0.344 3.620 3.960 0.008 0.000 0.261 544 G HA3 -0.344 3.620 3.960 0.008 0.000 0.261 544 G C 0.038 174.966 174.900 0.046 0.000 0.980 544 G CA 0.541 45.641 45.100 -0.000 0.000 0.632 544 G HN 0.289 nan 8.290 nan 0.000 0.533 545 K N 1.124 121.583 120.400 0.099 0.000 2.234 545 K HA 0.408 4.732 4.320 0.008 0.000 0.277 545 K C -0.395 176.352 176.600 0.245 0.000 1.038 545 K CA -0.633 55.750 56.287 0.160 0.000 0.888 545 K CB 1.211 33.865 32.500 0.257 0.000 1.091 545 K HN 0.275 nan 8.250 nan 0.000 0.467 546 D N 1.980 122.475 120.400 0.159 0.000 2.400 546 D HA -0.065 4.580 4.640 0.008 0.000 0.238 546 D C 1.079 177.585 176.300 0.343 0.000 1.157 546 D CA -0.040 54.079 54.000 0.198 0.000 0.889 546 D CB 0.685 41.537 40.800 0.087 0.000 1.199 546 D HN 0.380 nan 8.370 nan 0.000 0.436 547 I N 2.121 122.955 120.570 0.440 0.000 2.567 547 I HA -0.208 3.967 4.170 0.008 0.000 0.257 547 I C 1.933 178.371 176.117 0.535 0.000 1.184 547 I CA 1.610 63.307 61.300 0.662 0.000 1.451 547 I CB -0.477 37.867 38.000 0.574 0.000 1.089 547 I HN 0.648 nan 8.210 nan 0.000 0.441 548 T N -2.987 111.605 114.554 0.062 0.000 3.072 548 T HA -0.023 4.331 4.350 0.008 0.000 0.266 548 T C 1.438 176.048 174.700 -0.150 0.000 1.127 548 T CA 0.732 62.587 62.100 -0.407 0.000 1.107 548 T CB -0.510 68.043 68.868 -0.526 0.000 0.910 548 T HN 0.479 nan 8.240 nan 0.000 0.513 549 E N 0.167 120.306 120.200 -0.102 0.000 2.502 549 E HA 0.178 4.533 4.350 0.008 0.000 0.194 549 E C -0.774 175.546 176.600 -0.467 0.000 1.062 549 E CA 0.109 56.319 56.400 -0.315 0.000 0.867 549 E CB 0.035 29.466 29.700 -0.449 0.000 0.888 549 E HN 0.554 nan 8.360 nan 0.000 0.510 550 F N 0.402 120.507 119.950 0.258 0.000 2.540 550 F HA 0.256 4.788 4.527 0.008 0.000 0.317 550 F C 0.158 176.173 175.800 0.358 0.000 1.104 550 F CA -1.550 56.611 58.000 0.269 0.000 0.913 550 F CB 1.470 40.639 39.000 0.282 0.000 1.170 550 F HN -0.251 nan 8.300 nan 0.000 0.450 551 D N 1.010 121.643 120.400 0.389 0.000 2.312 551 D HA 0.463 5.108 4.640 0.008 0.000 0.248 551 D C -1.428 174.953 176.300 0.134 0.000 1.086 551 D CA -0.011 54.193 54.000 0.340 0.000 0.948 551 D CB 0.781 41.699 40.800 0.198 0.000 1.162 551 D HN 0.194 nan 8.370 nan 0.000 0.446 552 F N 1.899 121.808 119.950 -0.069 0.000 2.467 552 F HA 0.428 4.960 4.527 0.008 0.000 0.336 552 F C 0.366 175.848 175.800 -0.530 0.000 1.123 552 F CA -0.804 56.988 58.000 -0.347 0.000 0.964 552 F CB 1.473 40.267 39.000 -0.344 0.000 1.136 552 F HN 0.231 nan 8.300 nan 0.000 0.447 553 N N 3.302 121.629 118.700 -0.621 0.000 2.249 553 N HA 0.525 5.270 4.740 0.008 0.000 0.296 553 N C -1.595 173.493 175.510 -0.703 0.000 1.051 553 N CA -0.291 52.459 53.050 -0.501 0.000 0.815 553 N CB 2.114 40.463 38.487 -0.231 0.000 1.487 553 N HN 0.289 nan 8.380 nan 0.000 0.475 554 F N -0.187 119.783 119.950 0.034 0.000 2.611 554 F HA 0.302 4.834 4.527 0.008 0.000 0.324 554 F C 0.561 176.373 175.800 0.019 0.000 1.061 554 F CA -0.973 57.048 58.000 0.035 0.000 0.954 554 F CB 0.856 39.886 39.000 0.051 0.000 1.301 554 F HN 0.408 nan 8.300 nan 0.000 0.482 555 D N -0.590 119.947 120.400 0.228 0.000 2.377 555 D HA 0.152 4.797 4.640 0.008 0.000 0.245 555 D C 0.656 177.049 176.300 0.155 0.000 1.196 555 D CA -0.413 53.638 54.000 0.085 0.000 0.962 555 D CB 0.626 41.443 40.800 0.028 0.000 1.127 555 D HN 0.613 nan 8.370 nan 0.000 0.471 556 Q N -0.419 119.445 119.800 0.107 0.000 2.062 556 Q HA -0.297 4.048 4.340 0.008 0.000 0.209 556 Q C 2.090 178.172 176.000 0.138 0.000 0.996 556 Q CA 1.763 57.639 55.803 0.123 0.000 0.859 556 Q CB -0.247 28.557 28.738 0.111 0.000 0.920 556 Q HN 0.607 nan 8.270 nan 0.000 0.415 557 Q N -0.392 119.526 119.800 0.197 0.000 2.050 557 Q HA -0.146 4.199 4.340 0.008 0.000 0.202 557 Q C 2.181 178.229 176.000 0.080 0.000 0.980 557 Q CA 1.779 57.660 55.803 0.130 0.000 0.840 557 Q CB -0.019 28.798 28.738 0.132 0.000 0.898 557 Q HN 0.398 nan 8.270 nan 0.000 0.424 558 T N 0.086 114.712 114.554 0.120 0.000 2.788 558 T HA -0.159 4.195 4.350 0.008 0.000 0.268 558 T C 1.912 176.549 174.700 -0.106 0.000 1.044 558 T CA 1.355 63.478 62.100 0.039 0.000 1.139 558 T CB -0.278 68.686 68.868 0.160 0.000 0.867 558 T HN 0.202 nan 8.240 nan 0.000 0.454 559 S N 0.624 116.327 115.700 0.005 0.000 2.359 559 S HA -0.197 4.278 4.470 0.008 0.000 0.224 559 S C 2.218 176.766 174.600 -0.088 0.000 1.035 559 S CA 1.812 59.988 58.200 -0.039 0.000 1.018 559 S CB -0.340 62.932 63.200 0.120 0.000 0.876 559 S HN 0.577 nan 8.310 nan 0.000 0.448 560 Q N 0.855 120.637 119.800 -0.031 0.000 2.119 560 Q HA -0.130 4.215 4.340 0.008 0.000 0.201 560 Q C 2.211 178.170 176.000 -0.068 0.000 0.972 560 Q CA 1.563 57.346 55.803 -0.034 0.000 0.847 560 Q CB -0.285 28.451 28.738 -0.004 0.000 0.903 560 Q HN 0.596 nan 8.270 nan 0.000 0.433 561 N N 0.500 119.151 118.700 -0.082 0.000 2.043 561 N HA -0.174 4.571 4.740 0.008 0.000 0.193 561 N C 1.691 177.113 175.510 -0.147 0.000 1.037 561 N CA 1.567 54.560 53.050 -0.096 0.000 0.851 561 N CB -0.131 38.305 38.487 -0.085 0.000 1.027 561 N HN 0.280 nan 8.380 nan 0.000 0.422 562 I N 1.542 121.960 120.570 -0.252 0.000 2.226 562 I HA -0.213 3.961 4.170 0.008 0.000 0.245 562 I C 2.483 178.474 176.117 -0.210 0.000 1.100 562 I CA 1.014 62.121 61.300 -0.321 0.000 1.374 562 I CB -1.173 36.425 38.000 -0.671 0.000 1.057 562 I HN 0.254 nan 8.210 nan 0.000 0.413 563 K N 1.269 121.569 120.400 -0.168 0.000 2.063 563 K HA -0.200 4.124 4.320 0.008 0.000 0.208 563 K C 1.838 178.393 176.600 -0.076 0.000 1.048 563 K CA 1.668 57.897 56.287 -0.097 0.000 0.928 563 K CB 0.037 32.501 32.500 -0.060 0.000 0.713 563 K HN 0.262 nan 8.250 nan 0.000 0.442 564 N N 0.716 119.372 118.700 -0.074 0.000 2.142 564 N HA -0.141 4.604 4.740 0.008 0.000 0.186 564 N C 1.692 177.167 175.510 -0.058 0.000 1.023 564 N CA 1.231 54.248 53.050 -0.055 0.000 0.852 564 N CB -0.196 38.263 38.487 -0.047 0.000 0.998 564 N HN 0.368 nan 8.380 nan 0.000 0.424 565 Q N 0.508 120.262 119.800 -0.077 0.000 2.096 565 Q HA -0.048 4.296 4.340 0.008 0.000 0.204 565 Q C 2.179 178.139 176.000 -0.066 0.000 0.982 565 Q CA 0.865 56.625 55.803 -0.072 0.000 0.850 565 Q CB -0.197 28.486 28.738 -0.091 0.000 0.901 565 Q HN 0.372 nan 8.270 nan 0.000 0.422 566 L N 0.172 121.349 121.223 -0.076 0.000 2.046 566 L HA -0.223 4.122 4.340 0.008 0.000 0.208 566 L C 2.573 179.416 176.870 -0.043 0.000 1.077 566 L CA 0.989 55.791 54.840 -0.064 0.000 0.747 566 L CB -0.714 41.304 42.059 -0.069 0.000 0.896 566 L HN 0.227 nan 8.230 nan 0.000 0.432 567 A N 0.148 122.945 122.820 -0.040 0.000 1.873 567 A HA -0.273 4.051 4.320 0.008 0.000 0.218 567 A C 2.106 179.675 177.584 -0.025 0.000 1.193 567 A CA 2.090 54.110 52.037 -0.028 0.000 0.629 567 A CB -0.585 18.400 19.000 -0.026 0.000 0.826 567 A HN 0.364 nan 8.150 nan 0.000 0.447 568 E N -0.301 119.883 120.200 -0.027 0.000 2.209 568 E HA -0.080 4.275 4.350 0.008 0.000 0.196 568 E C 1.682 178.269 176.600 -0.021 0.000 0.993 568 E CA 0.814 57.200 56.400 -0.023 0.000 0.819 568 E CB -0.221 29.464 29.700 -0.024 0.000 0.745 568 E HN 0.655 nan 8.360 nan 0.000 0.477 569 L N 0.038 121.246 121.223 -0.026 0.000 2.567 569 L HA 0.099 4.444 4.340 0.008 0.000 0.225 569 L C 0.286 177.146 176.870 -0.018 0.000 1.119 569 L CA -0.066 54.760 54.840 -0.023 0.000 0.871 569 L CB -0.048 41.993 42.059 -0.029 0.000 1.036 569 L HN 0.131 nan 8.230 nan 0.000 0.459 570 N N 0.209 118.899 118.700 -0.018 0.000 2.741 570 N HA -0.158 4.587 4.740 0.008 0.000 0.250 570 N C 0.068 175.571 175.510 -0.012 0.000 1.115 570 N CA 0.870 53.913 53.050 -0.013 0.000 0.724 570 N CB -0.680 37.802 38.487 -0.008 0.000 1.090 570 N HN 0.381 nan 8.380 nan 0.000 0.558 571 A N -0.462 122.347 122.820 -0.018 0.000 2.306 571 A HA 0.551 4.875 4.320 0.008 0.000 0.314 571 A C 1.134 178.707 177.584 -0.018 0.000 1.164 571 A CA 0.223 52.249 52.037 -0.018 0.000 0.822 571 A CB 1.329 20.312 19.000 -0.027 0.000 1.130 571 A HN 0.146 nan 8.150 nan 0.000 0.496 572 T N 0.791 115.341 114.554 -0.008 0.000 3.001 572 T HA 0.147 4.502 4.350 0.008 0.000 0.251 572 T C 0.479 175.179 174.700 -0.000 0.000 1.040 572 T CA 0.143 62.241 62.100 -0.003 0.000 0.985 572 T CB -0.450 68.422 68.868 0.007 0.000 1.011 572 T HN 0.673 nan 8.240 nan 0.000 0.509 573 N N 0.710 119.410 118.700 -0.000 0.000 2.269 573 N HA 0.337 5.081 4.740 0.008 0.000 0.304 573 N C 0.522 175.997 175.510 -0.058 0.000 1.072 573 N CA -0.239 52.815 53.050 0.008 0.000 0.802 573 N CB 1.897 40.428 38.487 0.073 0.000 1.348 573 N HN 0.133 nan 8.380 nan 0.000 0.484 574 I N 2.771 123.237 120.570 -0.173 0.000 2.406 574 I HA -0.155 4.020 4.170 0.008 0.000 0.249 574 I C 1.115 177.016 176.117 -0.360 0.000 1.122 574 I CA 0.889 61.984 61.300 -0.342 0.000 1.431 574 I CB 0.064 37.733 38.000 -0.551 0.000 1.087 574 I HN 0.597 nan 8.210 nan 0.000 0.424 575 Y N 0.512 120.712 120.300 -0.166 0.000 2.333 575 Y HA -0.223 4.332 4.550 0.008 0.000 0.290 575 Y C 2.655 178.523 175.900 -0.054 0.000 1.144 575 Y CA 1.558 59.594 58.100 -0.108 0.000 1.228 575 Y CB -1.160 37.285 38.460 -0.026 0.000 0.985 575 Y HN 0.106 nan 8.280 nan 0.000 0.542 576 T N -0.724 113.888 114.554 0.098 0.000 2.904 576 T HA -0.050 4.305 4.350 0.008 0.000 0.267 576 T C 1.266 175.974 174.700 0.013 0.000 1.059 576 T CA 1.496 63.630 62.100 0.056 0.000 1.137 576 T CB -0.361 68.535 68.868 0.047 0.000 0.879 576 T HN 0.272 nan 8.240 nan 0.000 0.467 577 V N -0.716 119.181 119.914 -0.028 0.000 2.854 577 V HA 0.456 4.581 4.120 0.008 0.000 0.366 577 V C 1.315 177.371 176.094 -0.064 0.000 1.322 577 V CA -0.160 62.116 62.300 -0.040 0.000 1.243 577 V CB -0.911 30.884 31.823 -0.046 0.000 1.337 577 V HN 0.284 nan 8.190 nan 0.000 0.585 578 L N 1.183 122.366 121.223 -0.067 0.000 2.131 578 L HA -0.103 4.242 4.340 0.008 0.000 0.210 578 L C 2.585 179.428 176.870 -0.046 0.000 1.092 578 L CA 2.162 56.954 54.840 -0.080 0.000 0.759 578 L CB -0.356 41.665 42.059 -0.063 0.000 0.903 578 L HN 0.648 nan 8.230 nan 0.000 0.435 579 D N -0.050 120.334 120.400 -0.025 0.000 2.348 579 D HA -0.175 4.470 4.640 0.008 0.000 0.216 579 D C 1.343 177.629 176.300 -0.022 0.000 0.970 579 D CA 0.884 54.873 54.000 -0.017 0.000 0.889 579 D CB 0.010 40.807 40.800 -0.005 0.000 0.912 579 D HN 0.347 nan 8.370 nan 0.000 0.524 580 K N -0.288 120.093 120.400 -0.031 0.000 2.402 580 K HA 0.208 4.532 4.320 0.008 0.000 0.204 580 K C 0.208 176.783 176.600 -0.042 0.000 1.056 580 K CA -0.474 55.794 56.287 -0.031 0.000 1.069 580 K CB 1.452 33.935 32.500 -0.027 0.000 0.888 580 K HN 0.059 nan 8.250 nan 0.000 0.546 581 I N 2.930 123.468 120.570 -0.054 0.000 2.342 581 I HA 0.128 4.303 4.170 0.008 0.000 0.291 581 I C 0.089 176.179 176.117 -0.046 0.000 1.010 581 I CA -0.224 61.036 61.300 -0.066 0.000 1.308 581 I CB 0.853 38.798 38.000 -0.091 0.000 1.400 581 I HN -0.045 nan 8.210 nan 0.000 0.488 582 K N 5.925 126.299 120.400 -0.044 0.000 2.138 582 K HA 0.518 4.843 4.320 0.008 0.000 0.263 582 K C -0.848 175.738 176.600 -0.024 0.000 0.965 582 K CA -1.093 55.177 56.287 -0.028 0.000 0.868 582 K CB 2.024 34.510 32.500 -0.023 0.000 1.083 582 K HN 0.174 nan 8.250 nan 0.000 0.443 583 L N 2.296 123.514 121.223 -0.008 0.000 2.375 583 L HA 0.293 4.638 4.340 0.008 0.000 0.271 583 L C 0.149 177.021 176.870 0.004 0.000 1.107 583 L CA 0.049 54.892 54.840 0.005 0.000 0.806 583 L CB 0.493 42.563 42.059 0.019 0.000 1.146 583 L HN 0.623 nan 8.230 nan 0.000 0.447 584 N N 0.498 119.203 118.700 0.009 0.000 2.328 584 N HA 0.699 5.443 4.740 0.008 0.000 0.299 584 N C -0.879 174.641 175.510 0.017 0.000 1.179 584 N CA -0.954 52.100 53.050 0.007 0.000 0.793 584 N CB 1.741 40.226 38.487 -0.002 0.000 1.366 584 N HN 0.709 nan 8.380 nan 0.000 0.493 585 A N 0.932 123.760 122.820 0.013 0.000 2.483 585 A HA 0.118 4.442 4.320 0.008 0.000 0.238 585 A C 0.500 178.092 177.584 0.014 0.000 1.070 585 A CA 0.463 52.509 52.037 0.015 0.000 0.770 585 A CB -0.085 18.920 19.000 0.008 0.000 1.008 585 A HN 0.941 nan 8.150 nan 0.000 0.497 586 K N -0.561 119.852 120.400 0.022 0.000 3.423 586 K HA -0.155 4.169 4.320 0.008 0.000 0.306 586 K C -0.150 176.493 176.600 0.071 0.000 1.331 586 K CA 1.217 57.519 56.287 0.025 0.000 0.905 586 K CB -1.871 30.616 32.500 -0.022 0.000 1.332 586 K HN 0.801 nan 8.250 nan 0.000 0.473 587 M N 0.945 120.598 119.600 0.088 0.000 2.247 587 M HA 0.183 4.668 4.480 0.008 0.000 0.326 587 M C 0.231 176.636 176.300 0.175 0.000 1.134 587 M CA 0.111 55.493 55.300 0.137 0.000 1.136 587 M CB 0.620 33.290 32.600 0.118 0.000 1.454 587 M HN 0.005 nan 8.290 nan 0.000 0.467 588 N N 2.990 121.825 118.700 0.226 0.000 2.504 588 N HA 0.508 5.252 4.740 0.008 0.000 0.280 588 N C -1.585 174.026 175.510 0.167 0.000 1.052 588 N CA -0.235 52.926 53.050 0.185 0.000 0.887 588 N CB 1.839 40.459 38.487 0.221 0.000 1.323 588 N HN 0.522 nan 8.380 nan 0.000 0.509 589 I N 2.184 122.801 120.570 0.079 0.000 2.436 589 I HA 0.333 4.507 4.170 0.008 0.000 0.289 589 I C -0.776 175.214 176.117 -0.211 0.000 1.010 589 I CA -0.900 60.383 61.300 -0.029 0.000 1.098 589 I CB 2.133 40.192 38.000 0.099 0.000 1.266 589 I HN 0.191 nan 8.210 nan 0.000 0.434 590 L N 8.393 129.408 121.223 -0.346 0.000 2.313 590 L HA 0.639 4.984 4.340 0.008 0.000 0.283 590 L C -1.025 175.581 176.870 -0.439 0.000 1.013 590 L CA -0.099 54.519 54.840 -0.370 0.000 0.816 590 L CB 1.194 43.051 42.059 -0.337 0.000 1.236 590 L HN 0.422 nan 8.230 nan 0.000 0.419 591 I N 5.645 125.968 120.570 -0.412 0.000 2.410 591 I HA 0.505 4.680 4.170 0.008 0.000 0.286 591 I C -0.318 175.662 176.117 -0.229 0.000 1.009 591 I CA -0.550 60.500 61.300 -0.416 0.000 1.111 591 I CB 1.292 38.955 38.000 -0.562 0.000 1.262 591 I HN 0.588 nan 8.210 nan 0.000 0.443 592 R N 3.235 123.656 120.500 -0.132 0.000 2.750 592 R HA 0.319 4.663 4.340 0.008 0.000 0.281 592 R C -0.879 175.599 176.300 0.297 0.000 0.972 592 R CA -1.046 55.011 56.100 -0.072 0.000 0.912 592 R CB 1.882 31.918 30.300 -0.439 0.000 1.187 592 R HN 0.447 nan 8.270 nan 0.000 0.464 593 D N 1.870 122.508 120.400 0.397 0.000 2.434 593 D HA -0.037 4.607 4.640 0.008 0.000 0.252 593 D C 0.314 176.826 176.300 0.353 0.000 1.185 593 D CA 0.549 54.775 54.000 0.376 0.000 0.886 593 D CB 0.949 42.009 40.800 0.433 0.000 1.148 593 D HN 0.388 nan 8.370 nan 0.000 0.483 594 K N 2.743 123.220 120.400 0.127 0.000 2.362 594 K HA -0.069 4.256 4.320 0.008 0.000 0.200 594 K C 1.583 178.174 176.600 -0.015 0.000 1.046 594 K CA 0.604 56.951 56.287 0.100 0.000 0.952 594 K CB 0.286 32.804 32.500 0.030 0.000 0.753 594 K HN 0.376 nan 8.250 nan 0.000 0.466 595 R N -0.247 120.140 120.500 -0.188 0.000 2.307 595 R HA 0.043 4.388 4.340 0.008 0.000 0.199 595 R C -0.041 175.734 176.300 -0.874 0.000 1.000 595 R CA 0.416 56.176 56.100 -0.567 0.000 1.023 595 R CB 0.075 29.847 30.300 -0.880 0.000 0.908 595 R HN -0.005 nan 8.270 nan 0.000 0.473 596 F N -0.916 118.963 119.950 -0.118 0.000 2.598 596 F HA 0.343 4.875 4.527 0.008 0.000 0.327 596 F C 0.559 176.131 175.800 -0.380 0.000 1.057 596 F CA -1.168 56.637 58.000 -0.325 0.000 0.957 596 F CB 0.995 39.708 39.000 -0.478 0.000 1.278 596 F HN -0.152 nan 8.300 nan 0.000 0.484 597 H N 0.395 119.302 119.070 -0.272 0.000 2.580 597 H HA 0.331 4.892 4.556 0.008 0.000 0.322 597 H C -1.389 173.680 175.328 -0.430 0.000 1.082 597 H CA -0.535 55.370 56.048 -0.240 0.000 1.383 597 H CB 0.799 30.504 29.762 -0.096 0.000 1.450 597 H HN 0.437 nan 8.280 nan 0.000 0.505 598 Y N 1.685 122.078 120.300 0.154 0.000 2.429 598 Y HA 0.096 4.651 4.550 0.008 0.000 0.342 598 Y C 0.342 176.265 175.900 0.039 0.000 1.004 598 Y CA -1.154 56.992 58.100 0.077 0.000 1.075 598 Y CB 1.122 39.614 38.460 0.052 0.000 1.214 598 Y HN 0.717 nan 8.280 nan 0.000 0.455 599 D N 0.435 120.936 120.400 0.170 0.000 2.478 599 D HA 0.196 4.841 4.640 0.008 0.000 0.274 599 D C 0.648 176.993 176.300 0.075 0.000 1.234 599 D CA -0.537 53.515 54.000 0.086 0.000 1.069 599 D CB 0.583 41.410 40.800 0.045 0.000 1.113 599 D HN 0.503 nan 8.370 nan 0.000 0.571 600 R N -1.078 119.440 120.500 0.030 0.000 2.285 600 R HA 0.027 4.372 4.340 0.008 0.000 0.213 600 R C 0.942 177.237 176.300 -0.008 0.000 1.068 600 R CA 0.683 56.787 56.100 0.006 0.000 1.004 600 R CB -0.457 29.835 30.300 -0.014 0.000 0.873 600 R HN 0.501 nan 8.270 nan 0.000 0.467 601 N N 0.427 119.131 118.700 0.006 0.000 2.280 601 N HA 0.042 4.786 4.740 0.008 0.000 0.192 601 N C -0.432 175.091 175.510 0.021 0.000 1.109 601 N CA -0.219 52.827 53.050 -0.006 0.000 0.855 601 N CB 0.411 38.892 38.487 -0.009 0.000 0.974 601 N HN 0.088 nan 8.380 nan 0.000 0.482 602 N N 0.740 119.471 118.700 0.051 0.000 2.776 602 N HA -0.168 4.576 4.740 0.008 0.000 0.249 602 N C -0.945 174.635 175.510 0.118 0.000 1.111 602 N CA 0.752 53.831 53.050 0.047 0.000 0.711 602 N CB -1.186 37.276 38.487 -0.041 0.000 1.065 602 N HN 0.342 nan 8.380 nan 0.000 0.556 603 I N 0.846 121.508 120.570 0.153 0.000 2.385 603 I HA 0.340 4.515 4.170 0.008 0.000 0.294 603 I C 1.027 177.260 176.117 0.193 0.000 0.988 603 I CA -0.618 60.756 61.300 0.124 0.000 1.265 603 I CB 1.453 39.477 38.000 0.040 0.000 1.388 603 I HN 0.117 nan 8.210 nan 0.000 0.480 604 A N 6.036 128.924 122.820 0.113 0.000 2.476 604 A HA 0.319 4.644 4.320 0.008 0.000 0.275 604 A C 0.770 178.285 177.584 -0.115 0.000 1.133 604 A CA -0.235 51.711 52.037 -0.151 0.000 0.797 604 A CB -0.033 18.771 19.000 -0.327 0.000 1.081 604 A HN 0.741 nan 8.150 nan 0.000 0.510 605 V N 0.690 120.552 119.914 -0.087 0.000 3.477 605 V HA 0.649 4.773 4.120 0.008 0.000 0.297 605 V C 0.664 176.751 176.094 -0.012 0.000 1.433 605 V CA 0.592 62.874 62.300 -0.030 0.000 1.052 605 V CB -0.622 31.204 31.823 0.005 0.000 0.895 605 V HN 1.375 nan 8.190 nan 0.000 0.438 606 G N -0.860 107.925 108.800 -0.025 0.000 2.489 606 G HA2 0.833 4.798 3.960 0.008 0.000 0.305 606 G HA3 0.833 4.798 3.960 0.008 0.000 0.305 606 G C -1.518 173.160 174.900 -0.370 0.000 1.311 606 G CA 0.029 45.061 45.100 -0.113 0.000 0.813 606 G HN 1.279 nan 8.290 nan 0.000 0.480 607 A N -0.498 121.835 122.820 -0.812 0.000 2.599 607 A HA 0.647 4.972 4.320 0.008 0.000 0.294 607 A C -1.411 175.732 177.584 -0.735 0.000 1.055 607 A CA -0.628 50.892 52.037 -0.861 0.000 0.683 607 A CB 1.186 19.929 19.000 -0.427 0.000 1.278 607 A HN 0.581 nan 8.150 nan 0.000 0.412 608 D N 1.060 121.221 120.400 -0.398 0.000 2.443 608 D HA 0.080 4.724 4.640 0.008 0.000 0.234 608 D C 1.279 177.529 176.300 -0.084 0.000 1.172 608 D CA 0.351 54.306 54.000 -0.074 0.000 0.878 608 D CB 0.725 41.525 40.800 0.001 0.000 1.204 608 D HN 0.603 nan 8.370 nan 0.000 0.453 609 E N 0.448 120.636 120.200 -0.020 0.000 2.085 609 E HA -0.156 4.198 4.350 0.008 0.000 0.194 609 E C 1.842 178.430 176.600 -0.020 0.000 0.994 609 E CA 0.975 57.365 56.400 -0.016 0.000 0.801 609 E CB 0.054 29.758 29.700 0.005 0.000 0.743 609 E HN 0.265 nan 8.360 nan 0.000 0.453 610 S N 0.396 116.083 115.700 -0.021 0.000 2.370 610 S HA -0.136 4.338 4.470 0.008 0.000 0.226 610 S C 2.206 176.787 174.600 -0.032 0.000 1.033 610 S CA 0.939 59.126 58.200 -0.022 0.000 1.011 610 S CB -0.135 63.053 63.200 -0.021 0.000 0.852 610 S HN 0.069 nan 8.310 nan 0.000 0.457 611 V N 1.426 121.302 119.914 -0.064 0.000 2.295 611 V HA -0.142 3.983 4.120 0.008 0.000 0.246 611 V C 2.320 178.389 176.094 -0.042 0.000 1.049 611 V CA 1.523 63.767 62.300 -0.093 0.000 1.024 611 V CB -0.787 30.920 31.823 -0.194 0.000 0.648 611 V HN 0.342 nan 8.190 nan 0.000 0.447 612 V N -0.199 119.700 119.914 -0.025 0.000 2.343 612 V HA -0.294 3.830 4.120 0.008 0.000 0.247 612 V C 2.414 178.605 176.094 0.162 0.000 1.051 612 V CA 2.120 64.464 62.300 0.072 0.000 1.036 612 V CB -0.797 31.039 31.823 0.022 0.000 0.654 612 V HN 0.536 nan 8.190 nan 0.000 0.451 613 K N -0.008 120.430 120.400 0.064 0.000 2.026 613 K HA -0.246 4.078 4.320 0.008 0.000 0.208 613 K C 2.248 178.911 176.600 0.105 0.000 1.048 613 K CA 1.803 58.127 56.287 0.062 0.000 0.929 613 K CB -0.249 32.259 32.500 0.012 0.000 0.713 613 K HN 0.376 nan 8.250 nan 0.000 0.439 614 E N 1.120 121.356 120.200 0.061 0.000 2.118 614 E HA -0.167 4.188 4.350 0.008 0.000 0.195 614 E C 1.650 178.285 176.600 0.059 0.000 0.992 614 E CA 1.515 57.940 56.400 0.042 0.000 0.804 614 E CB -0.176 29.526 29.700 0.004 0.000 0.741 614 E HN 0.315 nan 8.360 nan 0.000 0.458 615 A N -0.712 122.157 122.820 0.081 0.000 2.121 615 A HA -0.121 4.203 4.320 0.008 0.000 0.218 615 A C 1.079 178.634 177.584 -0.049 0.000 1.154 615 A CA 1.432 53.482 52.037 0.022 0.000 0.679 615 A CB -0.619 18.387 19.000 0.011 0.000 0.795 615 A HN 0.353 nan 8.150 nan 0.000 0.458 616 H N -1.476 117.622 119.070 0.045 0.000 2.520 616 H HA 0.252 4.813 4.556 0.008 0.000 0.284 616 H C 1.769 177.131 175.328 0.057 0.000 1.037 616 H CA -0.100 55.984 56.048 0.061 0.000 1.168 616 H CB 0.174 29.991 29.762 0.092 0.000 1.497 616 H HN 0.409 nan 8.280 nan 0.000 0.547 617 R N 0.620 121.190 120.500 0.117 0.000 2.120 617 R HA -0.052 4.293 4.340 0.008 0.000 0.234 617 R C 0.310 176.647 176.300 0.062 0.000 1.123 617 R CA 0.782 56.931 56.100 0.081 0.000 0.975 617 R CB 0.142 30.470 30.300 0.047 0.000 0.866 617 R HN 0.388 nan 8.270 nan 0.000 0.446 618 E N 1.690 121.913 120.200 0.037 0.000 1.972 618 E HA 0.050 4.405 4.350 0.008 0.000 0.292 618 E C -0.972 175.643 176.600 0.024 0.000 1.193 618 E CA -0.125 56.288 56.400 0.022 0.000 1.228 618 E CB 0.535 30.235 29.700 0.001 0.000 1.167 618 E HN -0.020 nan 8.360 nan 0.000 0.479 619 V N 4.598 124.543 119.914 0.051 0.000 2.387 619 V HA -0.019 4.106 4.120 0.008 0.000 0.260 619 V C 1.352 177.463 176.094 0.028 0.000 1.054 619 V CA -0.123 62.205 62.300 0.046 0.000 0.967 619 V CB 0.530 32.424 31.823 0.118 0.000 1.036 619 V HN 0.544 nan 8.190 nan 0.000 0.481 620 I N 2.791 123.364 120.570 0.005 0.000 2.716 620 I HA 0.108 4.282 4.170 0.008 0.000 0.259 620 I C 1.008 177.128 176.117 0.006 0.000 1.172 620 I CA 0.906 62.209 61.300 0.005 0.000 1.478 620 I CB -0.861 37.138 38.000 -0.001 0.000 1.104 620 I HN 0.729 nan 8.210 nan 0.000 0.439 621 N N 0.349 119.046 118.700 -0.006 0.000 2.745 621 N HA 0.196 4.940 4.740 0.008 0.000 0.256 621 N C -1.460 174.021 175.510 -0.048 0.000 1.268 621 N CA 0.015 53.061 53.050 -0.008 0.000 0.887 621 N CB 2.241 40.727 38.487 -0.002 0.000 1.575 621 N HN 0.007 nan 8.380 nan 0.000 0.496 622 S N 0.265 115.949 115.700 -0.027 0.000 2.533 622 S HA 0.803 5.278 4.470 0.008 0.000 0.271 622 S C -0.876 173.720 174.600 -0.008 0.000 1.143 622 S CA -0.454 57.705 58.200 -0.068 0.000 0.891 622 S CB 1.529 64.733 63.200 0.006 0.000 1.105 622 S HN 0.807 nan 8.310 nan 0.000 0.468 623 S N 0.117 115.796 115.700 -0.034 0.000 2.727 623 S HA 0.592 5.066 4.470 0.008 0.000 0.278 623 S C 0.656 175.328 174.600 0.120 0.000 1.186 623 S CA -0.112 58.111 58.200 0.038 0.000 0.836 623 S CB 0.464 63.675 63.200 0.018 0.000 1.186 623 S HN 1.456 nan 8.310 nan 0.000 0.499 624 T N -1.710 112.937 114.554 0.154 0.000 3.160 624 T HA 0.220 4.575 4.350 0.008 0.000 0.257 624 T C 0.844 175.729 174.700 0.309 0.000 1.147 624 T CA 0.851 63.106 62.100 0.258 0.000 1.064 624 T CB -0.472 68.490 68.868 0.157 0.000 0.949 624 T HN 0.630 nan 8.240 nan 0.000 0.526 625 E N 0.591 120.860 120.200 0.114 0.000 2.307 625 E HA 0.414 4.769 4.350 0.008 0.000 0.195 625 E C 1.062 177.497 176.600 -0.275 0.000 0.975 625 E CA 0.183 56.615 56.400 0.055 0.000 0.878 625 E CB 0.595 30.345 29.700 0.084 0.000 0.845 625 E HN 0.670 nan 8.360 nan 0.000 0.488 626 G N 0.415 108.715 108.800 -0.833 0.000 2.320 626 G HA2 0.269 4.234 3.960 0.008 0.000 0.297 626 G HA3 0.269 4.234 3.960 0.008 0.000 0.297 626 G C -1.848 172.330 174.900 -1.203 0.000 1.344 626 G CA -1.010 43.068 45.100 -1.703 0.000 0.851 626 G HN -0.026 nan 8.290 nan 0.000 0.567 627 L N 0.192 120.680 121.223 -1.226 0.000 2.322 627 L HA 0.689 5.034 4.340 0.008 0.000 0.281 627 L C -0.650 175.955 176.870 -0.442 0.000 1.014 627 L CA -0.952 53.469 54.840 -0.697 0.000 0.815 627 L CB 1.775 43.417 42.059 -0.695 0.000 1.247 627 L HN 0.488 nan 8.230 nan 0.000 0.421 628 L N 5.297 126.423 121.223 -0.162 0.000 2.305 628 L HA 0.678 5.022 4.340 0.008 0.000 0.284 628 L C -0.872 175.967 176.870 -0.051 0.000 1.013 628 L CA 0.048 54.886 54.840 -0.003 0.000 0.819 628 L CB 1.078 43.182 42.059 0.074 0.000 1.227 628 L HN 0.432 nan 8.230 nan 0.000 0.417 629 L N 3.481 124.675 121.223 -0.050 0.000 2.341 629 L HA 0.637 4.982 4.340 0.008 0.000 0.254 629 L C -0.699 176.151 176.870 -0.034 0.000 1.040 629 L CA -1.048 53.765 54.840 -0.045 0.000 0.837 629 L CB 1.746 43.766 42.059 -0.064 0.000 1.425 629 L HN 0.397 nan 8.230 nan 0.000 0.414 630 N N 1.724 120.403 118.700 -0.035 0.000 2.511 630 N HA 0.608 5.353 4.740 0.008 0.000 0.249 630 N C -1.269 174.206 175.510 -0.058 0.000 0.971 630 N CA -0.109 52.921 53.050 -0.032 0.000 0.938 630 N CB 1.449 39.924 38.487 -0.020 0.000 1.131 630 N HN 0.453 nan 8.380 nan 0.000 0.505 631 I N 0.307 120.838 120.570 -0.066 0.000 2.509 631 I HA 0.187 4.362 4.170 0.008 0.000 0.293 631 I C 0.221 176.312 176.117 -0.044 0.000 1.020 631 I CA -1.101 60.138 61.300 -0.100 0.000 1.088 631 I CB 1.970 39.869 38.000 -0.168 0.000 1.267 631 I HN 0.242 nan 8.210 nan 0.000 0.430 632 D N 4.813 125.195 120.400 -0.030 0.000 2.533 632 D HA -0.062 4.582 4.640 0.008 0.000 0.236 632 D C 1.312 177.627 176.300 0.025 0.000 1.137 632 D CA 0.303 54.310 54.000 0.012 0.000 0.867 632 D CB 1.056 41.878 40.800 0.037 0.000 1.170 632 D HN 0.617 nan 8.370 nan 0.000 0.474 633 K N 2.604 123.019 120.400 0.026 0.000 2.103 633 K HA -0.213 4.112 4.320 0.008 0.000 0.207 633 K C 0.815 177.424 176.600 0.014 0.000 1.048 633 K CA 1.358 57.657 56.287 0.019 0.000 0.930 633 K CB -0.076 32.433 32.500 0.016 0.000 0.716 633 K HN 0.328 nan 8.250 nan 0.000 0.444 634 D N 1.062 121.482 120.400 0.033 0.000 2.183 634 D HA -0.052 4.593 4.640 0.008 0.000 0.203 634 D C 2.030 178.352 176.300 0.038 0.000 0.969 634 D CA 0.710 54.698 54.000 -0.019 0.000 0.842 634 D CB -0.015 40.812 40.800 0.043 0.000 0.957 634 D HN 0.180 nan 8.370 nan 0.000 0.484 635 I N 0.660 121.335 120.570 0.176 0.000 2.163 635 I HA -0.162 4.013 4.170 0.008 0.000 0.240 635 I C 2.450 178.629 176.117 0.105 0.000 1.081 635 I CA 0.793 62.222 61.300 0.215 0.000 1.353 635 I CB -0.715 37.356 38.000 0.119 0.000 1.054 635 I HN -0.000 nan 8.210 nan 0.000 0.407 636 R N 1.122 121.656 120.500 0.057 0.000 2.139 636 R HA -0.241 4.104 4.340 0.008 0.000 0.243 636 R C 2.263 178.578 176.300 0.024 0.000 1.145 636 R CA 1.706 57.837 56.100 0.051 0.000 0.976 636 R CB -0.140 30.187 30.300 0.045 0.000 0.866 636 R HN 0.251 nan 8.270 nan 0.000 0.449 637 K N 0.775 121.168 120.400 -0.012 0.000 2.147 637 K HA -0.139 4.186 4.320 0.008 0.000 0.205 637 K C 1.568 178.134 176.600 -0.057 0.000 1.049 637 K CA 1.541 57.798 56.287 -0.049 0.000 0.936 637 K CB -0.044 32.390 32.500 -0.109 0.000 0.722 637 K HN 0.319 nan 8.250 nan 0.000 0.446 638 I N -1.041 119.502 120.570 -0.044 0.000 3.793 638 I HA 0.181 4.356 4.170 0.008 0.000 0.315 638 I C -0.275 175.830 176.117 -0.020 0.000 1.275 638 I CA -0.021 61.260 61.300 -0.033 0.000 1.214 638 I CB 0.158 38.161 38.000 0.005 0.000 1.018 638 I HN -0.131 nan 8.210 nan 0.000 0.439 639 L N 1.514 122.726 121.223 -0.017 0.000 2.275 639 L HA 0.390 4.735 4.340 0.008 0.000 0.288 639 L C 1.227 178.062 176.870 -0.060 0.000 1.046 639 L CA -0.249 54.553 54.840 -0.064 0.000 0.805 639 L CB 1.693 43.702 42.059 -0.084 0.000 1.193 639 L HN 0.328 nan 8.230 nan 0.000 0.426 640 S N 0.901 116.560 115.700 -0.069 0.000 2.483 640 S HA 0.356 4.831 4.470 0.008 0.000 0.221 640 S C 0.661 175.269 174.600 0.012 0.000 1.030 640 S CA 0.242 58.443 58.200 0.001 0.000 0.925 640 S CB 0.662 63.874 63.200 0.020 0.000 0.795 640 S HN 0.788 nan 8.310 nan 0.000 0.511 641 G N -0.778 107.956 108.800 -0.110 0.000 2.488 641 G HA2 0.548 4.513 3.960 0.008 0.000 0.301 641 G HA3 0.548 4.513 3.960 0.008 0.000 0.301 641 G C -2.358 172.375 174.900 -0.279 0.000 1.339 641 G CA -0.866 44.185 45.100 -0.082 0.000 0.803 641 G HN 0.151 nan 8.290 nan 0.000 0.482 642 Y N -0.870 119.484 120.300 0.090 0.000 2.492 642 Y HA 0.660 5.215 4.550 0.008 0.000 0.346 642 Y C 0.128 176.086 175.900 0.096 0.000 0.997 642 Y CA -0.725 57.432 58.100 0.095 0.000 1.025 642 Y CB 2.453 40.968 38.460 0.092 0.000 1.263 642 Y HN 0.408 nan 8.280 nan 0.000 0.454 643 I N 3.642 124.388 120.570 0.293 0.000 2.362 643 I HA 0.426 4.601 4.170 0.008 0.000 0.289 643 I C -0.907 175.358 176.117 0.246 0.000 0.994 643 I CA -0.960 60.460 61.300 0.200 0.000 1.158 643 I CB 1.323 39.383 38.000 0.100 0.000 1.315 643 I HN 0.232 nan 8.210 nan 0.000 0.451 644 V N 6.249 126.238 119.914 0.125 0.000 2.427 644 V HA 0.427 4.552 4.120 0.008 0.000 0.286 644 V C -0.091 176.011 176.094 0.013 0.000 1.034 644 V CA -0.377 61.928 62.300 0.008 0.000 0.893 644 V CB 1.644 33.375 31.823 -0.152 0.000 0.982 644 V HN 0.782 nan 8.190 nan 0.000 0.452 645 E N 4.305 124.518 120.200 0.022 0.000 2.356 645 E HA 0.591 4.946 4.350 0.008 0.000 0.275 645 E C -1.823 174.780 176.600 0.005 0.000 0.904 645 E CA -0.752 55.676 56.400 0.047 0.000 0.757 645 E CB 2.349 32.153 29.700 0.174 0.000 1.232 645 E HN 0.610 nan 8.360 nan 0.000 0.442 646 I N 2.872 123.444 120.570 0.004 0.000 2.406 646 I HA 0.297 4.472 4.170 0.008 0.000 0.290 646 I C -0.324 175.773 176.117 -0.034 0.000 0.999 646 I CA -0.622 60.681 61.300 0.005 0.000 1.124 646 I CB 1.803 39.837 38.000 0.056 0.000 1.289 646 I HN 0.505 nan 8.210 nan 0.000 0.441 647 E N 5.874 126.028 120.200 -0.077 0.000 2.158 647 E HA 0.217 4.571 4.350 0.008 0.000 0.271 647 E C -1.111 175.272 176.600 -0.361 0.000 0.911 647 E CA -0.752 55.558 56.400 -0.150 0.000 0.767 647 E CB 1.425 31.072 29.700 -0.087 0.000 1.120 647 E HN 0.638 nan 8.360 nan 0.000 0.405 648 D N 2.006 122.086 120.400 -0.532 0.000 2.433 648 D HA -0.032 4.613 4.640 0.008 0.000 0.255 648 D C 1.116 177.115 176.300 -0.502 0.000 1.226 648 D CA -0.087 53.291 54.000 -1.036 0.000 1.015 648 D CB 0.327 40.571 40.800 -0.926 0.000 1.091 648 D HN 0.423 nan 8.370 nan 0.000 0.527 649 T N -3.179 111.160 114.554 -0.359 0.000 3.051 649 T HA -0.089 4.266 4.350 0.008 0.000 0.269 649 T C 0.955 175.617 174.700 -0.064 0.000 1.127 649 T CA 0.888 62.944 62.100 -0.073 0.000 1.107 649 T CB -0.255 68.662 68.868 0.082 0.000 0.898 649 T HN 0.324 nan 8.240 nan 0.000 0.517 650 E N 0.882 121.022 120.200 -0.100 0.000 2.400 650 E HA 0.367 4.722 4.350 0.008 0.000 0.195 650 E C 1.743 178.303 176.600 -0.067 0.000 1.012 650 E CA 0.620 56.984 56.400 -0.061 0.000 0.875 650 E CB -0.268 29.402 29.700 -0.049 0.000 0.859 650 E HN 0.601 nan 8.360 nan 0.000 0.498 651 G N 0.082 108.823 108.800 -0.099 0.000 2.176 651 G HA2 -0.244 3.720 3.960 0.008 0.000 0.232 651 G HA3 -0.244 3.720 3.960 0.008 0.000 0.232 651 G C 0.083 174.938 174.900 -0.075 0.000 0.986 651 G CA 0.047 45.101 45.100 -0.077 0.000 0.643 651 G HN 0.174 nan 8.290 nan 0.000 0.522 652 L N 0.013 121.180 121.223 -0.093 0.000 2.417 652 L HA 0.644 4.989 4.340 0.008 0.000 0.268 652 L C 0.634 177.452 176.870 -0.088 0.000 1.158 652 L CA -0.313 54.482 54.840 -0.074 0.000 0.819 652 L CB 0.880 42.900 42.059 -0.064 0.000 1.112 652 L HN 0.028 nan 8.230 nan 0.000 0.458 653 K N 1.063 121.430 120.400 -0.055 0.000 2.295 653 K HA 0.503 4.828 4.320 0.008 0.000 0.239 653 K C -0.915 175.670 176.600 -0.024 0.000 0.991 653 K CA -0.700 55.561 56.287 -0.042 0.000 0.845 653 K CB 1.797 34.283 32.500 -0.022 0.000 1.197 653 K HN 0.447 nan 8.250 nan 0.000 0.441 654 E N 1.501 121.695 120.200 -0.009 0.000 2.343 654 E HA 0.210 4.564 4.350 0.008 0.000 0.260 654 E C -1.417 175.188 176.600 0.008 0.000 0.908 654 E CA -0.548 55.857 56.400 0.008 0.000 0.814 654 E CB 1.346 31.067 29.700 0.034 0.000 1.302 654 E HN 0.280 nan 8.360 nan 0.000 0.408 655 V N 6.542 126.456 119.914 -0.000 0.000 2.455 655 V HA 0.065 4.190 4.120 0.008 0.000 0.273 655 V C 1.631 177.728 176.094 0.005 0.000 1.045 655 V CA -0.345 61.954 62.300 -0.003 0.000 0.976 655 V CB 0.702 32.512 31.823 -0.023 0.000 0.993 655 V HN 0.767 nan 8.190 nan 0.000 0.475 656 I N 4.021 124.595 120.570 0.007 0.000 2.133 656 I HA -0.076 4.099 4.170 0.008 0.000 0.238 656 I C 1.406 177.545 176.117 0.036 0.000 1.074 656 I CA 1.305 62.619 61.300 0.024 0.000 1.342 656 I CB -0.713 37.293 38.000 0.009 0.000 1.053 656 I HN 0.840 nan 8.210 nan 0.000 0.404 657 N N 1.682 120.400 118.700 0.030 0.000 3.322 657 N HA -0.003 4.742 4.740 0.008 0.000 0.290 657 N C -0.328 175.139 175.510 -0.072 0.000 1.297 657 N CA -0.155 52.882 53.050 -0.021 0.000 1.167 657 N CB -0.081 38.405 38.487 -0.001 0.000 1.434 657 N HN 0.064 nan 8.380 nan 0.000 0.526 658 D N 1.055 121.422 120.400 -0.054 0.000 2.767 658 D HA 0.131 4.775 4.640 0.008 0.000 0.231 658 D C -0.619 175.642 176.300 -0.065 0.000 1.105 658 D CA 0.172 54.142 54.000 -0.049 0.000 1.024 658 D CB -0.241 40.543 40.800 -0.027 0.000 1.123 658 D HN 0.381 nan 8.370 nan 0.000 0.470 659 R N 0.644 121.081 120.500 -0.106 0.000 2.561 659 R HA 0.037 4.381 4.340 0.008 0.000 0.266 659 R C 0.539 176.747 176.300 -0.153 0.000 1.091 659 R CA -0.766 55.255 56.100 -0.132 0.000 0.927 659 R CB 0.622 30.777 30.300 -0.241 0.000 1.240 659 R HN 0.173 nan 8.270 nan 0.000 0.449 660 Y N 1.358 121.631 120.300 -0.045 0.000 2.384 660 Y HA -0.139 4.416 4.550 0.008 0.000 0.289 660 Y C 0.976 176.907 175.900 0.051 0.000 1.152 660 Y CA 1.717 59.822 58.100 0.008 0.000 1.258 660 Y CB -0.015 38.458 38.460 0.021 0.000 0.979 660 Y HN 0.519 nan 8.280 nan 0.000 0.549 661 D N -0.505 119.432 120.400 -0.772 0.000 2.395 661 D HA 0.062 4.706 4.640 0.008 0.000 0.213 661 D C 0.838 176.845 176.300 -0.488 0.000 1.110 661 D CA 0.122 53.748 54.000 -0.625 0.000 0.835 661 D CB -0.416 39.921 40.800 -0.771 0.000 0.965 661 D HN 0.534 nan 8.370 nan 0.000 0.505 662 M N 0.366 119.667 119.600 -0.497 0.000 2.576 662 M HA 0.292 4.777 4.480 0.008 0.000 0.322 662 M C 0.865 176.911 176.300 -0.423 0.000 1.184 662 M CA -0.047 54.779 55.300 -0.790 0.000 0.967 662 M CB 0.705 32.625 32.600 -1.133 0.000 1.372 662 M HN -0.092 nan 8.290 nan 0.000 0.509 663 L N 0.552 121.689 121.223 -0.144 0.000 2.592 663 L HA 0.065 4.410 4.340 0.008 0.000 0.227 663 L C 0.993 177.941 176.870 0.131 0.000 1.127 663 L CA -0.025 54.837 54.840 0.037 0.000 0.884 663 L CB -0.665 41.433 42.059 0.065 0.000 1.065 663 L HN 0.444 nan 8.230 nan 0.000 0.457 664 N N 2.333 121.104 118.700 0.118 0.000 3.193 664 N HA -0.036 4.708 4.740 0.008 0.000 0.312 664 N C 0.721 176.368 175.510 0.229 0.000 1.261 664 N CA 0.154 53.295 53.050 0.152 0.000 1.208 664 N CB -0.076 38.461 38.487 0.084 0.000 1.471 664 N HN 0.597 nan 8.380 nan 0.000 0.548 665 I N -3.103 117.618 120.570 0.251 0.000 4.018 665 I HA 0.188 4.363 4.170 0.008 0.000 0.337 665 I C 0.018 176.210 176.117 0.125 0.000 1.327 665 I CA -0.597 60.822 61.300 0.199 0.000 1.100 665 I CB 0.029 38.163 38.000 0.222 0.000 1.025 665 I HN 0.095 nan 8.210 nan 0.000 0.396 666 S N 1.615 117.430 115.700 0.192 0.000 2.617 666 S HA 0.763 5.237 4.470 0.008 0.000 0.283 666 S C 0.102 174.777 174.600 0.126 0.000 1.189 666 S CA -0.092 58.199 58.200 0.150 0.000 1.036 666 S CB 1.576 64.978 63.200 0.336 0.000 1.014 666 S HN 0.500 nan 8.310 nan 0.000 0.522 667 S N 1.229 116.995 115.700 0.110 0.000 2.535 667 S HA 0.552 5.027 4.470 0.008 0.000 0.272 667 S C -1.283 173.372 174.600 0.091 0.000 1.149 667 S CA -0.948 57.311 58.200 0.099 0.000 0.888 667 S CB 0.928 64.188 63.200 0.099 0.000 1.110 667 S HN 0.791 nan 8.310 nan 0.000 0.463 668 L N 2.712 123.973 121.223 0.063 0.000 2.326 668 L HA 0.577 4.921 4.340 0.008 0.000 0.278 668 L C 0.467 177.354 176.870 0.030 0.000 1.092 668 L CA -0.086 54.781 54.840 0.045 0.000 0.810 668 L CB 0.731 42.810 42.059 0.033 0.000 1.153 668 L HN 0.818 nan 8.230 nan 0.000 0.439 669 R N 2.339 122.851 120.500 0.020 0.000 2.541 669 R HA 0.173 4.518 4.340 0.008 0.000 0.263 669 R C 0.737 177.031 176.300 -0.011 0.000 1.112 669 R CA -0.513 55.583 56.100 -0.006 0.000 1.170 669 R CB 0.469 30.757 30.300 -0.021 0.000 1.167 669 R HN 0.737 nan 8.270 nan 0.000 0.582 670 Q N 1.023 120.809 119.800 -0.022 0.000 2.124 670 Q HA -0.194 4.151 4.340 0.008 0.000 0.202 670 Q C 0.446 176.436 176.000 -0.016 0.000 0.977 670 Q CA 2.307 58.098 55.803 -0.020 0.000 0.850 670 Q CB -0.005 28.717 28.738 -0.027 0.000 0.901 670 Q HN 0.642 nan 8.270 nan 0.000 0.429 671 D N -1.627 118.761 120.400 -0.019 0.000 2.352 671 D HA 0.082 4.726 4.640 0.008 0.000 0.232 671 D C 0.986 177.280 176.300 -0.010 0.000 1.055 671 D CA 0.778 54.769 54.000 -0.016 0.000 0.891 671 D CB -0.164 40.624 40.800 -0.020 0.000 0.897 671 D HN 0.455 nan 8.370 nan 0.000 0.529 672 G N -0.182 108.615 108.800 -0.006 0.000 2.162 672 G HA2 -0.330 3.634 3.960 0.008 0.000 0.260 672 G HA3 -0.330 3.634 3.960 0.008 0.000 0.260 672 G C 0.124 175.025 174.900 0.001 0.000 0.976 672 G CA 0.152 45.252 45.100 -0.000 0.000 0.655 672 G HN 0.456 nan 8.290 nan 0.000 0.533 673 K N 0.644 121.045 120.400 0.002 0.000 2.118 673 K HA 0.526 4.851 4.320 0.008 0.000 0.267 673 K C -0.004 176.610 176.600 0.024 0.000 0.991 673 K CA -0.275 56.015 56.287 0.006 0.000 0.916 673 K CB 1.084 33.586 32.500 0.003 0.000 1.041 673 K HN 0.089 nan 8.250 nan 0.000 0.455 674 T N 2.250 116.815 114.554 0.019 0.000 2.845 674 T HA 0.292 4.646 4.350 0.008 0.000 0.288 674 T C -0.955 173.775 174.700 0.050 0.000 0.980 674 T CA -0.329 61.789 62.100 0.030 0.000 1.071 674 T CB 0.165 69.034 68.868 0.002 0.000 0.941 674 T HN 0.309 nan 8.240 nan 0.000 0.487 675 F N 3.885 123.777 119.950 -0.097 0.000 2.449 675 F HA 0.601 5.133 4.527 0.008 0.000 0.342 675 F C -0.936 174.763 175.800 -0.170 0.000 1.127 675 F CA -1.534 56.376 58.000 -0.149 0.000 0.975 675 F CB 0.686 39.608 39.000 -0.130 0.000 1.146 675 F HN 0.431 nan 8.300 nan 0.000 0.444 676 I N 5.408 125.373 120.570 -1.008 0.000 2.306 676 I HA 0.160 4.335 4.170 0.008 0.000 0.288 676 I C -0.656 174.768 176.117 -1.156 0.000 1.036 676 I CA -0.592 60.212 61.300 -0.827 0.000 1.221 676 I CB 0.852 38.419 38.000 -0.722 0.000 1.385 676 I HN 0.461 nan 8.210 nan 0.000 0.472 677 D N 6.073 126.087 120.400 -0.643 0.000 2.336 677 D HA 0.128 4.773 4.640 0.008 0.000 0.249 677 D C 0.623 176.940 176.300 0.029 0.000 1.213 677 D CA 0.025 53.827 54.000 -0.331 0.000 0.870 677 D CB 0.603 41.422 40.800 0.031 0.000 1.076 677 D HN 0.221 nan 8.370 nan 0.000 0.483 678 F N 2.623 122.493 119.950 -0.133 0.000 2.416 678 F HA 0.092 4.624 4.527 0.008 0.000 0.296 678 F C 2.094 177.900 175.800 0.010 0.000 1.099 678 F CA 0.480 58.451 58.000 -0.048 0.000 1.427 678 F CB -0.378 38.594 39.000 -0.046 0.000 1.079 678 F HN 0.392 nan 8.300 nan 0.000 0.536 679 K N 0.508 121.028 120.400 0.199 0.000 2.062 679 K HA -0.167 4.158 4.320 0.008 0.000 0.205 679 K C 2.050 178.670 176.600 0.034 0.000 1.051 679 K CA 0.923 57.279 56.287 0.114 0.000 0.941 679 K CB -0.125 32.428 32.500 0.088 0.000 0.719 679 K HN 0.064 nan 8.250 nan 0.000 0.440 680 K N 0.446 120.827 120.400 -0.031 0.000 2.030 680 K HA -0.228 4.097 4.320 0.008 0.000 0.222 680 K C 0.648 177.031 176.600 -0.362 0.000 1.056 680 K CA 1.934 58.064 56.287 -0.260 0.000 0.957 680 K CB -0.168 32.098 32.500 -0.391 0.000 0.727 680 K HN 0.134 nan 8.250 nan 0.000 0.452 681 Y N -0.505 119.825 120.300 0.051 0.000 2.801 681 Y HA 0.219 4.774 4.550 0.008 0.000 0.318 681 Y C 0.028 175.949 175.900 0.034 0.000 1.073 681 Y CA -0.428 57.691 58.100 0.031 0.000 1.360 681 Y CB 0.259 38.731 38.460 0.020 0.000 1.220 681 Y HN 0.164 nan 8.280 nan 0.000 0.536 682 N N 0.633 119.409 118.700 0.127 0.000 2.517 682 N HA 0.087 4.831 4.740 0.008 0.000 0.285 682 N C -0.812 174.739 175.510 0.069 0.000 1.528 682 N CA 0.077 53.188 53.050 0.102 0.000 0.892 682 N CB 0.093 38.646 38.487 0.110 0.000 1.356 682 N HN 0.088 nan 8.380 nan 0.000 0.495 683 D N 1.896 122.330 120.400 0.057 0.000 2.772 683 D HA -0.186 4.458 4.640 0.008 0.000 0.233 683 D C -0.429 175.884 176.300 0.022 0.000 1.143 683 D CA 0.731 54.751 54.000 0.033 0.000 0.700 683 D CB -0.369 40.448 40.800 0.029 0.000 1.076 683 D HN 0.491 nan 8.370 nan 0.000 0.430 684 K N -2.707 117.702 120.400 0.014 0.000 3.048 684 K HA -0.221 4.103 4.320 0.008 0.000 0.274 684 K C 0.364 176.982 176.600 0.031 0.000 1.098 684 K CA 0.867 57.160 56.287 0.010 0.000 0.807 684 K CB -2.145 30.352 32.500 -0.006 0.000 1.217 684 K HN 0.506 nan 8.250 nan 0.000 0.477 685 L N 1.442 122.694 121.223 0.049 0.000 2.334 685 L HA 0.467 4.812 4.340 0.008 0.000 0.273 685 L C -1.822 175.105 176.870 0.095 0.000 1.013 685 L CA -2.389 52.489 54.840 0.063 0.000 0.816 685 L CB 1.817 43.909 42.059 0.056 0.000 1.278 685 L HN -0.179 nan 8.230 nan 0.000 0.431 686 P HA 0.071 nan 4.420 nan 0.000 0.272 686 P C -0.470 176.927 177.300 0.161 0.000 1.223 686 P CA -0.361 62.824 63.100 0.142 0.000 0.784 686 P CB 0.751 32.523 31.700 0.119 0.000 0.923 687 L N 2.077 123.411 121.223 0.186 0.000 2.573 687 L HA -0.095 4.249 4.340 0.008 0.000 0.290 687 L C 0.708 177.683 176.870 0.174 0.000 1.247 687 L CA 0.490 55.421 54.840 0.152 0.000 0.876 687 L CB -0.590 41.524 42.059 0.090 0.000 1.123 687 L HN 0.488 nan 8.230 nan 0.000 0.505 688 Y N 4.425 124.753 120.300 0.046 0.000 2.491 688 Y HA 0.453 5.007 4.550 0.008 0.000 0.334 688 Y C -0.073 175.846 175.900 0.031 0.000 0.969 688 Y CA -0.651 57.469 58.100 0.034 0.000 1.241 688 Y CB 0.481 38.958 38.460 0.028 0.000 1.105 688 Y HN 0.347 nan 8.280 nan 0.000 0.503 689 I N 6.337 126.715 120.570 -0.319 0.000 2.282 689 I HA 0.076 4.251 4.170 0.008 0.000 0.290 689 I C 1.322 177.056 176.117 -0.639 0.000 1.090 689 I CA -0.104 61.017 61.300 -0.297 0.000 1.231 689 I CB 1.018 38.945 38.000 -0.122 0.000 1.434 689 I HN 0.800 nan 8.210 nan 0.000 0.487 690 S N 4.109 119.334 115.700 -0.791 0.000 2.387 690 S HA -0.187 4.288 4.470 0.008 0.000 0.230 690 S C 0.837 175.046 174.600 -0.652 0.000 1.035 690 S CA 0.886 58.628 58.200 -0.763 0.000 1.014 690 S CB -0.137 62.825 63.200 -0.396 0.000 0.836 690 S HN 0.772 nan 8.310 nan 0.000 0.466 691 N N 0.570 118.727 118.700 -0.905 0.000 2.260 691 N HA 0.300 5.044 4.740 0.008 0.000 0.293 691 N C -3.001 172.338 175.510 -0.286 0.000 1.058 691 N CA -1.858 50.857 53.050 -0.558 0.000 0.824 691 N CB 2.143 40.293 38.487 -0.563 0.000 1.551 691 N HN -0.131 nan 8.380 nan 0.000 0.475 692 P HA 0.011 nan 4.420 nan 0.000 0.236 692 P C 0.243 177.675 177.300 0.221 0.000 1.172 692 P CA 0.847 64.002 63.100 0.093 0.000 0.759 692 P CB 0.116 31.916 31.700 0.167 0.000 0.843 693 N N -1.777 117.046 118.700 0.205 0.000 2.270 693 N HA 0.035 4.779 4.740 0.008 0.000 0.198 693 N C -0.081 175.604 175.510 0.291 0.000 1.117 693 N CA 0.045 53.251 53.050 0.260 0.000 0.845 693 N CB 0.119 38.747 38.487 0.235 0.000 0.980 693 N HN 0.151 nan 8.380 nan 0.000 0.486 694 Y N 1.482 121.779 120.300 -0.006 0.000 2.307 694 Y HA 0.278 4.833 4.550 0.008 0.000 0.324 694 Y C 0.705 176.570 175.900 -0.058 0.000 1.238 694 Y CA -0.518 57.566 58.100 -0.028 0.000 1.280 694 Y CB 0.716 39.157 38.460 -0.032 0.000 1.248 694 Y HN -0.286 nan 8.280 nan 0.000 0.508 695 K N 0.603 121.028 120.400 0.043 0.000 2.207 695 K HA 0.659 4.984 4.320 0.008 0.000 0.255 695 K C -1.586 175.012 176.600 -0.004 0.000 0.941 695 K CA -0.643 55.629 56.287 -0.025 0.000 0.825 695 K CB 1.437 33.894 32.500 -0.072 0.000 1.119 695 K HN 0.366 nan 8.250 nan 0.000 0.430 696 V N 3.694 123.612 119.914 0.008 0.000 2.357 696 V HA 0.299 4.424 4.120 0.008 0.000 0.284 696 V C -0.834 175.294 176.094 0.057 0.000 1.018 696 V CA -0.876 61.441 62.300 0.028 0.000 0.841 696 V CB 1.244 33.110 31.823 0.072 0.000 0.991 696 V HN 0.793 nan 8.190 nan 0.000 0.437 697 N N 3.236 121.939 118.700 0.006 0.000 2.399 697 N HA 0.714 5.459 4.740 0.008 0.000 0.295 697 N C -1.180 174.288 175.510 -0.071 0.000 1.048 697 N CA -0.626 52.374 53.050 -0.084 0.000 0.886 697 N CB 2.555 40.955 38.487 -0.145 0.000 1.185 697 N HN 0.400 nan 8.380 nan 0.000 0.487 698 V N 2.510 122.357 119.914 -0.113 0.000 2.487 698 V HA 0.399 4.524 4.120 0.008 0.000 0.298 698 V C -1.151 174.854 176.094 -0.149 0.000 1.028 698 V CA -0.704 61.591 62.300 -0.008 0.000 0.860 698 V CB 0.535 32.391 31.823 0.054 0.000 0.991 698 V HN 0.574 nan 8.190 nan 0.000 0.427 699 Y N 2.036 122.414 120.300 0.131 0.000 2.468 699 Y HA 0.792 5.346 4.550 0.008 0.000 0.342 699 Y C 0.421 176.401 175.900 0.134 0.000 1.021 699 Y CA -0.803 57.352 58.100 0.091 0.000 1.079 699 Y CB 1.976 40.459 38.460 0.038 0.000 1.226 699 Y HN 0.711 nan 8.280 nan 0.000 0.460 700 A N 2.058 124.959 122.820 0.135 0.000 2.305 700 A HA 0.778 5.102 4.320 0.008 0.000 0.322 700 A C -1.227 176.293 177.584 -0.107 0.000 1.187 700 A CA -0.667 51.286 52.037 -0.141 0.000 0.825 700 A CB 0.597 19.466 19.000 -0.219 0.000 1.164 700 A HN 0.533 nan 8.150 nan 0.000 0.498 701 V N 2.462 122.266 119.914 -0.184 0.000 2.459 701 V HA 0.549 4.674 4.120 0.008 0.000 0.295 701 V C 0.683 176.710 176.094 -0.112 0.000 1.029 701 V CA -0.202 62.040 62.300 -0.097 0.000 0.874 701 V CB 1.617 33.406 31.823 -0.056 0.000 0.985 701 V HN 1.093 nan 8.190 nan 0.000 0.438 702 T N 1.133 115.644 114.554 -0.071 0.000 2.902 702 T HA 0.389 4.743 4.350 0.008 0.000 0.280 702 T C 1.003 175.674 174.700 -0.049 0.000 0.992 702 T CA -0.630 61.434 62.100 -0.059 0.000 1.015 702 T CB 1.444 70.284 68.868 -0.047 0.000 1.044 702 T HN 0.535 nan 8.240 nan 0.000 0.520 703 K N 0.696 121.070 120.400 -0.042 0.000 2.034 703 K HA -0.223 4.101 4.320 0.008 0.000 0.214 703 K C 2.329 178.902 176.600 -0.044 0.000 1.051 703 K CA 2.366 58.627 56.287 -0.043 0.000 0.931 703 K CB -0.262 32.217 32.500 -0.034 0.000 0.715 703 K HN 0.926 nan 8.250 nan 0.000 0.446 704 E N 0.122 120.309 120.200 -0.022 0.000 2.333 704 E HA -0.183 4.171 4.350 0.008 0.000 0.198 704 E C 0.631 177.216 176.600 -0.025 0.000 1.007 704 E CA 1.399 57.792 56.400 -0.012 0.000 0.845 704 E CB -0.246 29.470 29.700 0.027 0.000 0.766 704 E HN 0.399 nan 8.360 nan 0.000 0.507 705 N N 0.142 118.823 118.700 -0.032 0.000 2.214 705 N HA 0.058 4.803 4.740 0.008 0.000 0.214 705 N C -0.840 174.633 175.510 -0.062 0.000 1.132 705 N CA -0.153 52.874 53.050 -0.039 0.000 0.856 705 N CB 0.972 39.444 38.487 -0.025 0.000 1.020 705 N HN -0.033 nan 8.380 nan 0.000 0.509 706 T N 2.403 116.904 114.554 -0.089 0.000 2.799 706 T HA 0.220 4.575 4.350 0.008 0.000 0.296 706 T C 0.467 175.065 174.700 -0.170 0.000 0.947 706 T CA -0.217 61.798 62.100 -0.142 0.000 1.141 706 T CB 0.305 69.040 68.868 -0.222 0.000 0.891 706 T HN 0.168 nan 8.240 nan 0.000 0.533 707 I N 1.953 122.442 120.570 -0.135 0.000 2.353 707 I HA 0.492 4.666 4.170 0.008 0.000 0.293 707 I C 0.753 176.780 176.117 -0.150 0.000 0.992 707 I CA -0.832 60.380 61.300 -0.145 0.000 1.268 707 I CB 0.795 38.718 38.000 -0.129 0.000 1.387 707 I HN 0.707 nan 8.210 nan 0.000 0.478 708 I N 1.424 121.882 120.570 -0.186 0.000 4.025 708 I HA 0.508 4.682 4.170 0.008 0.000 0.336 708 I C -0.243 175.834 176.117 -0.067 0.000 1.390 708 I CA -0.232 61.040 61.300 -0.046 0.000 1.099 708 I CB -0.417 37.532 38.000 -0.084 0.000 1.049 708 I HN 0.706 nan 8.210 nan 0.000 0.394 709 N N 0.088 118.486 118.700 -0.504 0.000 2.927 709 N HA 0.470 5.215 4.740 0.008 0.000 0.248 709 N C -2.899 172.063 175.510 -0.913 0.000 1.443 709 N CA -1.268 51.421 53.050 -0.601 0.000 0.870 709 N CB 1.973 40.307 38.487 -0.255 0.000 1.444 709 N HN -0.186 nan 8.380 nan 0.000 0.519 710 P HA 0.081 nan 4.420 nan 0.000 0.272 710 P C -0.373 176.786 177.300 -0.236 0.000 1.223 710 P CA -0.250 62.643 63.100 -0.344 0.000 0.784 710 P CB 0.644 32.288 31.700 -0.093 0.000 0.923 711 S N 0.893 116.494 115.700 -0.166 0.000 2.641 711 S HA -0.010 4.464 4.470 0.008 0.000 0.251 711 S C 0.320 174.869 174.600 -0.084 0.000 1.332 711 S CA -0.281 57.847 58.200 -0.119 0.000 0.968 711 S CB 0.043 63.192 63.200 -0.085 0.000 0.987 711 S HN 0.506 nan 8.310 nan 0.000 0.587 712 E N 0.510 120.671 120.200 -0.066 0.000 2.069 712 E HA 0.281 4.636 4.350 0.008 0.000 0.254 712 E C 0.262 176.842 176.600 -0.033 0.000 1.088 712 E CA -0.178 56.194 56.400 -0.048 0.000 1.017 712 E CB -0.680 28.994 29.700 -0.043 0.000 1.226 712 E HN 0.781 nan 8.360 nan 0.000 0.458 713 N N 1.368 120.050 118.700 -0.029 0.000 2.370 713 N HA 0.057 4.802 4.740 0.008 0.000 0.313 713 N C 0.703 176.205 175.510 -0.012 0.000 0.694 713 N CA 0.547 53.587 53.050 -0.017 0.000 0.849 713 N CB 0.828 39.305 38.487 -0.018 0.000 2.143 713 N HN 0.302 nan 8.380 nan 0.000 1.284 714 G N 1.241 110.030 108.800 -0.017 0.000 3.216 714 G HA2 -0.045 3.919 3.960 0.008 0.000 0.221 714 G HA3 -0.045 3.919 3.960 0.008 0.000 0.221 714 G C -1.222 173.680 174.900 0.003 0.000 0.949 714 G CA -0.084 45.013 45.100 -0.005 0.000 0.952 714 G HN 0.394 nan 8.290 nan 0.000 0.657 715 D N 1.612 122.005 120.400 -0.011 0.000 2.317 715 D HA 0.470 5.115 4.640 0.008 0.000 0.252 715 D C 1.529 177.840 176.300 0.020 0.000 1.174 715 D CA 0.752 54.754 54.000 0.002 0.000 0.866 715 D CB 1.234 42.027 40.800 -0.012 0.000 1.127 715 D HN 0.174 nan 8.370 nan 0.000 0.467 716 T N -0.140 114.467 114.554 0.088 0.000 3.174 716 T HA 0.203 4.558 4.350 0.008 0.000 0.269 716 T C 0.775 175.606 174.700 0.218 0.000 1.017 716 T CA -0.313 61.934 62.100 0.244 0.000 0.899 716 T CB -0.388 68.658 68.868 0.296 0.000 1.077 716 T HN 0.273 nan 8.240 nan 0.000 0.552 717 S N 1.329 117.087 115.700 0.097 0.000 2.655 717 S HA 0.321 4.796 4.470 0.008 0.000 0.265 717 S C 1.309 175.940 174.600 0.052 0.000 1.240 717 S CA 0.079 58.310 58.200 0.051 0.000 0.986 717 S CB 0.871 64.079 63.200 0.013 0.000 0.985 717 S HN 0.415 nan 8.310 nan 0.000 0.562 718 T N -1.856 112.704 114.554 0.010 0.000 3.169 718 T HA 0.168 4.523 4.350 0.008 0.000 0.250 718 T C 0.307 174.980 174.700 -0.044 0.000 1.111 718 T CA -0.411 61.684 62.100 -0.009 0.000 1.010 718 T CB -0.990 67.858 68.868 -0.034 0.000 0.984 718 T HN 0.558 nan 8.240 nan 0.000 0.537 719 N N 1.620 120.298 118.700 -0.037 0.000 2.475 719 N HA 0.357 5.102 4.740 0.008 0.000 0.267 719 N C 1.173 176.655 175.510 -0.047 0.000 1.169 719 N CA 0.949 53.969 53.050 -0.050 0.000 0.947 719 N CB 0.836 39.301 38.487 -0.037 0.000 1.061 719 N HN 0.574 nan 8.380 nan 0.000 0.466 720 G N 2.399 111.164 108.800 -0.058 0.000 2.213 720 G HA2 -0.250 3.715 3.960 0.008 0.000 0.236 720 G HA3 -0.250 3.715 3.960 0.008 0.000 0.236 720 G C 0.240 175.108 174.900 -0.054 0.000 0.991 720 G CA -0.484 44.585 45.100 -0.052 0.000 0.629 720 G HN 0.559 nan 8.290 nan 0.000 0.517 721 I N 1.722 122.257 120.570 -0.058 0.000 2.471 721 I HA 0.164 4.339 4.170 0.008 0.000 0.286 721 I C 0.981 177.061 176.117 -0.061 0.000 1.079 721 I CA -0.127 61.142 61.300 -0.053 0.000 1.398 721 I CB 1.129 39.104 38.000 -0.042 0.000 1.403 721 I HN 0.049 nan 8.210 nan 0.000 0.530 722 K N 8.527 128.900 120.400 -0.045 0.000 2.336 722 K HA 0.126 4.451 4.320 0.008 0.000 0.290 722 K C -0.420 176.164 176.600 -0.027 0.000 1.067 722 K CA -0.221 56.046 56.287 -0.034 0.000 0.962 722 K CB 0.304 32.792 32.500 -0.020 0.000 1.008 722 K HN 0.550 nan 8.250 nan 0.000 0.467 723 K N 3.546 123.930 120.400 -0.027 0.000 2.350 723 K HA 0.508 4.832 4.320 0.008 0.000 0.241 723 K C -0.642 176.014 176.600 0.093 0.000 0.994 723 K CA -0.961 55.335 56.287 0.015 0.000 0.839 723 K CB 1.439 33.919 32.500 -0.034 0.000 1.244 723 K HN 0.284 nan 8.250 nan 0.000 0.443 724 I N 2.218 122.870 120.570 0.136 0.000 2.410 724 I HA 0.138 4.313 4.170 0.008 0.000 0.286 724 I C -0.744 175.449 176.117 0.126 0.000 1.009 724 I CA -1.285 60.082 61.300 0.112 0.000 1.111 724 I CB 1.664 39.675 38.000 0.017 0.000 1.262 724 I HN 0.497 nan 8.210 nan 0.000 0.443 725 L N 8.485 129.773 121.223 0.109 0.000 2.534 725 L HA 0.072 4.416 4.340 0.008 0.000 0.271 725 L C 0.442 177.218 176.870 -0.156 0.000 1.178 725 L CA 0.767 55.487 54.840 -0.200 0.000 0.907 725 L CB 0.326 42.270 42.059 -0.193 0.000 1.164 725 L HN 0.675 nan 8.230 nan 0.000 0.482 726 I N 2.692 123.152 120.570 -0.183 0.000 4.338 726 I HA 0.511 4.686 4.170 0.008 0.000 0.329 726 I C -0.379 175.764 176.117 0.043 0.000 1.378 726 I CA -0.175 61.055 61.300 -0.117 0.000 1.170 726 I CB -0.005 37.776 38.000 -0.366 0.000 1.206 726 I HN 0.376 nan 8.210 nan 0.000 0.432 727 F N 0.490 120.325 119.950 -0.192 0.000 2.654 727 F HA 0.709 5.240 4.527 0.008 0.000 0.314 727 F C -1.251 174.441 175.800 -0.179 0.000 1.116 727 F CA -0.504 57.416 58.000 -0.134 0.000 1.017 727 F CB 1.525 40.477 39.000 -0.080 0.000 1.285 727 F HN -0.146 nan 8.300 nan 0.000 0.448 728 S N 6.011 121.209 115.700 -0.836 0.000 2.599 728 S HA 0.637 5.112 4.470 0.008 0.000 0.269 728 S C -1.979 172.203 174.600 -0.698 0.000 1.135 728 S CA -0.648 57.203 58.200 -0.582 0.000 1.027 728 S CB 0.616 63.620 63.200 -0.326 0.000 1.129 728 S HN 0.605 nan 8.310 nan 0.000 0.458 729 K N 2.460 122.504 120.400 -0.593 0.000 2.532 729 K HA 0.470 4.794 4.320 0.008 0.000 0.265 729 K C -1.089 175.362 176.600 -0.248 0.000 0.948 729 K CA -0.910 55.122 56.287 -0.425 0.000 0.842 729 K CB 1.719 33.951 32.500 -0.448 0.000 1.392 729 K HN 0.460 nan 8.250 nan 0.000 0.436 730 K N -0.151 120.054 120.400 -0.326 0.000 2.168 730 K HA 0.247 4.572 4.320 0.008 0.000 0.258 730 K C 1.516 177.941 176.600 -0.292 0.000 1.010 730 K CA 0.441 56.518 56.287 -0.350 0.000 0.929 730 K CB 0.332 32.417 32.500 -0.690 0.000 0.998 730 K HN 0.771 nan 8.250 nan 0.000 0.479 731 G N 0.708 109.427 108.800 -0.136 0.000 2.469 731 G HA2 -0.296 3.668 3.960 0.008 0.000 0.220 731 G HA3 -0.296 3.668 3.960 0.008 0.000 0.220 731 G C 1.289 176.184 174.900 -0.008 0.000 1.136 731 G CA 1.616 46.697 45.100 -0.032 0.000 0.759 731 G HN 0.802 nan 8.290 nan 0.000 0.562 732 Y N -0.276 120.036 120.300 0.019 0.000 2.395 732 Y HA 0.315 4.870 4.550 0.008 0.000 0.293 732 Y C 2.291 178.205 175.900 0.023 0.000 1.123 732 Y CA 0.889 58.997 58.100 0.014 0.000 1.227 732 Y CB -0.335 38.127 38.460 0.004 0.000 1.012 732 Y HN 0.287 nan 8.280 nan 0.000 0.552 733 E N 0.868 120.900 120.200 -0.281 0.000 2.152 733 E HA -0.058 4.297 4.350 0.008 0.000 0.192 733 E C 1.963 178.563 176.600 -0.001 0.000 0.983 733 E CA 1.278 57.605 56.400 -0.121 0.000 0.818 733 E CB -0.092 29.447 29.700 -0.269 0.000 0.758 733 E HN 0.578 nan 8.360 nan 0.000 0.467 734 I N 0.275 120.852 120.570 0.013 0.000 2.277 734 I HA -0.013 4.162 4.170 0.008 0.000 0.243 734 I C 1.390 177.558 176.117 0.084 0.000 1.094 734 I CA 0.587 61.946 61.300 0.098 0.000 1.393 734 I CB -0.575 37.514 38.000 0.149 0.000 1.078 734 I HN 0.143 nan 8.210 nan 0.000 0.417 735 G N 0.000 108.845 108.800 0.075 0.000 5.446 735 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 735 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 735 G CA 0.000 45.142 45.100 0.071 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925