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 1r6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDEAL KDAQTNAAAE FXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX VDISHKSFPI DATA SEQUENCE SMPMIEYLER FSLKAKINNT TNLDYSRRFL EPFLRGINVV YTPPQSFQSA DATA SEQUENCE PRVYRVNGLS RAPASSETFE HDGKKVTIAS YFHSRNYPLK FPQLHCLNVG DATA SEQUENCE SSIKSILLPI ELCSIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.091 176.117 -0.043 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.974 38.000 -0.042 0.000 1.214 2 E N 0.881 121.056 120.200 -0.043 0.000 2.469 2 E HA 0.717 5.066 4.350 -0.002 0.000 0.237 2 E C -0.589 175.991 176.600 -0.033 0.000 0.840 2 E CA -0.843 55.530 56.400 -0.044 0.000 0.894 2 E CB 2.065 31.730 29.700 -0.059 0.000 1.681 2 E HN 0.180 nan 8.360 nan 0.000 0.401 3 E N -0.595 119.585 120.200 -0.032 0.000 2.450 3 E HA 0.399 4.748 4.350 -0.002 0.000 0.272 3 E C -0.621 175.967 176.600 -0.021 0.000 0.967 3 E CA -0.911 55.475 56.400 -0.023 0.000 0.818 3 E CB 1.622 31.310 29.700 -0.019 0.000 1.401 3 E HN 0.543 nan 8.360 nan 0.000 0.450 4 G N 1.331 110.122 108.800 -0.014 0.000 3.581 4 G HA2 0.159 4.118 3.960 -0.002 0.000 0.255 4 G HA3 0.159 4.118 3.960 -0.002 0.000 0.255 4 G C -0.031 174.867 174.900 -0.003 0.000 1.121 4 G CA 0.274 45.370 45.100 -0.008 0.000 1.739 4 G HN 0.313 nan 8.290 nan 0.000 0.646 5 K N -1.092 119.303 120.400 -0.008 0.000 1.998 5 K HA 0.731 5.049 4.320 -0.002 0.000 0.250 5 K C -1.306 175.281 176.600 -0.021 0.000 0.935 5 K CA -1.091 55.194 56.287 -0.002 0.000 0.795 5 K CB 1.023 33.518 32.500 -0.008 0.000 1.581 5 K HN -0.018 nan 8.250 nan 0.000 0.493 6 L N 1.808 123.005 121.223 -0.042 0.000 2.406 6 L HA 0.488 4.827 4.340 -0.002 0.000 0.272 6 L C -1.472 175.327 176.870 -0.119 0.000 0.980 6 L CA -1.138 53.636 54.840 -0.110 0.000 0.831 6 L CB 2.197 44.134 42.059 -0.204 0.000 1.253 6 L HN 0.365 nan 8.230 nan 0.000 0.406 7 V N 5.081 124.928 119.914 -0.112 0.000 2.448 7 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 7 V C -0.056 175.985 176.094 -0.088 0.000 1.025 7 V CA -0.336 61.918 62.300 -0.075 0.000 0.859 7 V CB 2.186 33.971 31.823 -0.064 0.000 0.988 7 V HN 0.505 nan 8.190 nan 0.000 0.431 8 I N 3.617 124.197 120.570 0.016 0.000 2.530 8 I HA 0.497 4.666 4.170 -0.002 0.000 0.297 8 I C -1.231 175.120 176.117 0.389 0.000 1.011 8 I CA -0.462 60.912 61.300 0.123 0.000 1.107 8 I CB 2.299 40.361 38.000 0.103 0.000 1.285 8 I HN 0.497 nan 8.210 nan 0.000 0.436 9 W N 6.996 128.365 121.300 0.115 0.000 2.471 9 W HA 0.679 5.338 4.660 -0.002 0.000 0.318 9 W C -0.505 176.128 176.519 0.190 0.000 1.034 9 W CA -0.923 56.480 57.345 0.096 0.000 1.224 9 W CB 1.373 30.869 29.460 0.060 0.000 1.335 9 W HN 0.202 nan 8.180 nan 0.000 0.452 10 I N 2.788 123.543 120.570 0.309 0.000 2.969 10 I HA 0.389 4.558 4.170 -0.002 0.000 0.307 10 I C -0.430 175.781 176.117 0.157 0.000 1.149 10 I CA -0.971 60.462 61.300 0.222 0.000 1.008 10 I CB 1.990 39.960 38.000 -0.050 0.000 1.232 10 I HN 0.243 nan 8.210 nan 0.000 0.435 11 N N 2.697 121.455 118.700 0.097 0.000 2.530 11 N HA 0.240 4.979 4.740 -0.002 0.000 0.273 11 N C 1.013 176.483 175.510 -0.066 0.000 1.173 11 N CA 0.974 54.029 53.050 0.008 0.000 0.967 11 N CB 1.658 40.039 38.487 -0.175 0.000 1.109 11 N HN 0.735 nan 8.380 nan 0.000 0.453 12 G N 1.718 110.466 108.800 -0.088 0.000 2.475 12 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 12 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 12 G C 0.866 175.692 174.900 -0.123 0.000 1.125 12 G CA 1.263 46.277 45.100 -0.144 0.000 0.755 12 G HN 0.850 nan 8.290 nan 0.000 0.565 13 D N -0.024 120.211 120.400 -0.275 0.000 2.347 13 D HA 0.013 4.652 4.640 -0.002 0.000 0.215 13 D C 1.046 177.181 176.300 -0.275 0.000 0.976 13 D CA 0.415 54.213 54.000 -0.338 0.000 0.884 13 D CB 0.053 40.434 40.800 -0.698 0.000 0.915 13 D HN 0.078 nan 8.370 nan 0.000 0.526 14 K N 0.358 120.613 120.400 -0.241 0.000 2.127 14 K HA 0.455 4.773 4.320 -0.002 0.000 0.240 14 K C 0.957 177.464 176.600 -0.155 0.000 1.024 14 K CA -0.438 55.748 56.287 -0.168 0.000 0.918 14 K CB 0.513 32.911 32.500 -0.170 0.000 1.108 14 K HN 0.071 nan 8.250 nan 0.000 0.485 15 G N 1.830 110.541 108.800 -0.147 0.000 3.343 15 G HA2 0.114 4.073 3.960 -0.002 0.000 0.264 15 G HA3 0.114 4.073 3.960 -0.002 0.000 0.264 15 G C 0.782 175.562 174.900 -0.200 0.000 0.884 15 G CA -0.232 44.738 45.100 -0.216 0.000 1.916 15 G HN 0.595 nan 8.290 nan 0.000 0.618 16 Y N -0.401 119.839 120.300 -0.099 0.000 2.352 16 Y HA -0.089 4.460 4.550 -0.002 0.000 0.292 16 Y C 2.050 177.939 175.900 -0.018 0.000 1.136 16 Y CA 0.698 58.759 58.100 -0.066 0.000 1.227 16 Y CB -0.427 38.029 38.460 -0.007 0.000 0.991 16 Y HN 0.289 nan 8.280 nan 0.000 0.545 17 N N 0.972 119.561 118.700 -0.185 0.000 2.244 17 N HA -0.079 4.659 4.740 -0.002 0.000 0.183 17 N C 2.059 177.567 175.510 -0.003 0.000 1.016 17 N CA 1.319 54.357 53.050 -0.020 0.000 0.866 17 N CB -0.548 37.861 38.487 -0.129 0.000 0.980 17 N HN 0.628 nan 8.380 nan 0.000 0.430 18 G N 1.416 110.185 108.800 -0.052 0.000 2.394 18 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.214 18 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.214 18 G C 1.563 176.477 174.900 0.023 0.000 1.176 18 G CA 0.200 45.291 45.100 -0.014 0.000 0.786 18 G HN 0.207 nan 8.290 nan 0.000 0.533 19 L N 1.566 122.795 121.223 0.010 0.000 2.079 19 L HA 0.054 4.392 4.340 -0.002 0.000 0.210 19 L C 2.937 179.877 176.870 0.117 0.000 1.081 19 L CA 2.093 56.958 54.840 0.043 0.000 0.752 19 L CB -0.623 41.400 42.059 -0.059 0.000 0.896 19 L HN 0.238 nan 8.230 nan 0.000 0.433 20 A N -1.120 121.759 122.820 0.099 0.000 1.968 20 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 20 A C 2.137 179.791 177.584 0.117 0.000 1.169 20 A CA 1.416 53.518 52.037 0.107 0.000 0.638 20 A CB -0.512 18.558 19.000 0.116 0.000 0.812 20 A HN 0.597 nan 8.150 nan 0.000 0.446 21 E N -0.203 120.059 120.200 0.102 0.000 2.110 21 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 21 E C 1.939 178.626 176.600 0.145 0.000 0.988 21 E CA 1.333 57.794 56.400 0.102 0.000 0.804 21 E CB -0.263 29.480 29.700 0.072 0.000 0.745 21 E HN 0.438 nan 8.360 nan 0.000 0.458 22 V N 0.806 120.825 119.914 0.175 0.000 2.343 22 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 22 V C 2.395 178.721 176.094 0.387 0.000 1.051 22 V CA 1.941 64.395 62.300 0.257 0.000 1.036 22 V CB -1.060 30.904 31.823 0.235 0.000 0.654 22 V HN 0.400 nan 8.190 nan 0.000 0.451 23 G N -0.009 108.996 108.800 0.341 0.000 2.440 23 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.218 23 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.218 23 G C 1.654 176.696 174.900 0.238 0.000 1.154 23 G CA 0.998 46.248 45.100 0.249 0.000 0.767 23 G HN 0.492 nan 8.290 nan 0.000 0.552 24 K N 0.117 120.626 120.400 0.181 0.000 2.026 24 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 24 K C 2.453 179.156 176.600 0.171 0.000 1.048 24 K CA 1.337 57.710 56.287 0.143 0.000 0.929 24 K CB -0.134 32.432 32.500 0.109 0.000 0.713 24 K HN 0.131 nan 8.250 nan 0.000 0.439 25 K N 0.789 121.323 120.400 0.223 0.000 2.152 25 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 25 K C 1.733 178.534 176.600 0.334 0.000 1.048 25 K CA 1.119 57.564 56.287 0.263 0.000 0.933 25 K CB -0.311 32.370 32.500 0.302 0.000 0.721 25 K HN 0.055 nan 8.250 nan 0.000 0.447 26 F N 1.291 121.305 119.950 0.106 0.000 2.128 26 F HA -0.042 4.483 4.527 -0.002 0.000 0.295 26 F C 2.162 177.910 175.800 -0.086 0.000 1.100 26 F CA 1.800 59.687 58.000 -0.188 0.000 1.260 26 F CB -0.348 38.535 39.000 -0.195 0.000 1.009 26 F HN 0.226 nan 8.300 nan 0.000 0.476 27 E N 0.433 120.648 120.200 0.025 0.000 2.077 27 E HA -0.304 4.044 4.350 -0.002 0.000 0.193 27 E C 2.262 178.815 176.600 -0.079 0.000 0.989 27 E CA 1.433 57.792 56.400 -0.068 0.000 0.800 27 E CB -0.320 29.395 29.700 0.026 0.000 0.746 27 E HN 0.400 nan 8.360 nan 0.000 0.452 28 K N -0.152 120.245 120.400 -0.004 0.000 2.281 28 K HA -0.172 4.147 4.320 -0.002 0.000 0.203 28 K C 0.771 177.364 176.600 -0.013 0.000 1.046 28 K CA 1.792 58.085 56.287 0.009 0.000 0.938 28 K CB 0.172 32.704 32.500 0.053 0.000 0.737 28 K HN 0.132 nan 8.250 nan 0.000 0.458 29 D N -1.571 118.799 120.400 -0.050 0.000 2.380 29 D HA -0.028 4.611 4.640 -0.002 0.000 0.212 29 D C 1.461 177.662 176.300 -0.165 0.000 1.021 29 D CA 1.247 55.217 54.000 -0.050 0.000 0.884 29 D CB 0.761 41.611 40.800 0.083 0.000 1.001 29 D HN 0.388 nan 8.370 nan 0.000 0.506 30 T N -4.411 109.942 114.554 -0.335 0.000 2.954 30 T HA 0.374 4.723 4.350 -0.002 0.000 0.252 30 T C 1.724 176.281 174.700 -0.237 0.000 0.983 30 T CA 0.780 62.663 62.100 -0.363 0.000 0.941 30 T CB 1.040 69.474 68.868 -0.724 0.000 1.141 30 T HN 0.110 nan 8.240 nan 0.000 0.500 31 G N 1.504 110.184 108.800 -0.200 0.000 2.199 31 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.254 31 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.254 31 G C -0.123 174.719 174.900 -0.095 0.000 0.982 31 G CA -0.002 45.032 45.100 -0.110 0.000 0.632 31 G HN 0.582 nan 8.290 nan 0.000 0.529 32 I N 1.759 122.239 120.570 -0.150 0.000 2.505 32 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 32 I C 0.817 176.951 176.117 0.029 0.000 1.104 32 I CA -0.259 61.014 61.300 -0.046 0.000 1.387 32 I CB 1.234 39.240 38.000 0.011 0.000 1.404 32 I HN 0.215 nan 8.210 nan 0.000 0.528 33 K N 5.711 126.126 120.400 0.025 0.000 2.339 33 K HA 0.426 4.745 4.320 -0.002 0.000 0.286 33 K C -1.100 175.516 176.600 0.027 0.000 1.050 33 K CA -0.349 55.956 56.287 0.030 0.000 0.956 33 K CB 0.642 33.149 32.500 0.011 0.000 0.990 33 K HN 0.406 nan 8.250 nan 0.000 0.475 34 V N 4.260 124.186 119.914 0.020 0.000 2.384 34 V HA 0.234 4.352 4.120 -0.002 0.000 0.287 34 V C -0.361 175.701 176.094 -0.053 0.000 1.020 34 V CA -0.679 61.578 62.300 -0.072 0.000 0.850 34 V CB 1.626 33.347 31.823 -0.170 0.000 0.987 34 V HN 0.838 nan 8.190 nan 0.000 0.436 35 T N 4.741 119.263 114.554 -0.054 0.000 2.797 35 T HA 0.604 4.953 4.350 -0.002 0.000 0.279 35 T C -0.353 174.348 174.700 0.002 0.000 0.991 35 T CA -0.338 61.754 62.100 -0.014 0.000 0.979 35 T CB 1.615 70.485 68.868 0.003 0.000 0.943 35 T HN 0.357 nan 8.240 nan 0.000 0.444 36 V N 3.981 123.906 119.914 0.020 0.000 2.459 36 V HA 0.549 4.667 4.120 -0.002 0.000 0.295 36 V C -0.110 175.991 176.094 0.011 0.000 1.029 36 V CA -0.846 61.484 62.300 0.050 0.000 0.874 36 V CB 1.663 33.524 31.823 0.063 0.000 0.985 36 V HN 0.869 nan 8.190 nan 0.000 0.438 37 E N 2.470 122.690 120.200 0.034 0.000 2.369 37 E HA 0.624 4.972 4.350 -0.002 0.000 0.270 37 E C -1.464 174.976 176.600 -0.266 0.000 0.909 37 E CA -0.895 55.377 56.400 -0.212 0.000 0.775 37 E CB 2.380 31.966 29.700 -0.190 0.000 1.270 37 E HN 1.016 nan 8.360 nan 0.000 0.445 38 H N -1.205 117.631 119.070 -0.390 0.000 2.448 38 H HA 0.331 4.886 4.556 -0.002 0.000 0.237 38 H C -2.708 172.394 175.328 -0.377 0.000 1.391 38 H CA -2.252 53.576 56.048 -0.366 0.000 1.477 38 H CB -0.211 29.296 29.762 -0.425 0.000 1.520 38 H HN 0.178 nan 8.280 nan 0.000 0.502 39 P HA 0.077 nan 4.420 nan 0.000 0.272 39 P C -0.374 176.781 177.300 -0.241 0.000 1.223 39 P CA -0.273 62.558 63.100 -0.448 0.000 0.784 39 P CB 1.382 32.609 31.700 -0.787 0.000 0.923 40 D N 1.750 122.043 120.400 -0.179 0.000 2.382 40 D HA 0.022 4.661 4.640 -0.002 0.000 0.245 40 D C 0.482 176.720 176.300 -0.103 0.000 1.120 40 D CA 0.116 54.053 54.000 -0.104 0.000 0.890 40 D CB 0.312 41.063 40.800 -0.081 0.000 1.201 40 D HN 0.339 nan 8.370 nan 0.000 0.433 41 K N 0.670 121.034 120.400 -0.060 0.000 3.156 41 K HA -0.230 4.089 4.320 -0.002 0.000 0.266 41 K C 1.239 177.773 176.600 -0.109 0.000 0.966 41 K CA -0.020 56.225 56.287 -0.070 0.000 0.719 41 K CB -1.433 31.030 32.500 -0.062 0.000 1.333 41 K HN 0.357 nan 8.250 nan 0.000 0.468 42 L N -0.146 121.019 121.223 -0.095 0.000 2.046 42 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 42 L C 2.381 179.179 176.870 -0.120 0.000 1.077 42 L CA 1.999 56.794 54.840 -0.074 0.000 0.747 42 L CB -0.636 41.431 42.059 0.014 0.000 0.896 42 L HN 0.357 nan 8.230 nan 0.000 0.432 43 E N 0.935 120.840 120.200 -0.492 0.000 2.273 43 E HA -0.319 4.029 4.350 -0.002 0.000 0.198 43 E C 1.770 178.209 176.600 -0.268 0.000 1.002 43 E CA 1.962 57.909 56.400 -0.755 0.000 0.828 43 E CB -0.377 28.215 29.700 -1.846 0.000 0.747 43 E HN 0.865 nan 8.360 nan 0.000 0.491 44 E N -0.007 120.080 120.200 -0.187 0.000 2.127 44 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 44 E C 1.874 178.456 176.600 -0.030 0.000 0.964 44 E CA 0.224 56.576 56.400 -0.079 0.000 0.832 44 E CB 0.276 29.934 29.700 -0.070 0.000 0.790 44 E HN 0.002 nan 8.360 nan 0.000 0.465 45 K N 0.393 120.789 120.400 -0.007 0.000 2.062 45 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 45 K C 1.903 178.574 176.600 0.119 0.000 1.051 45 K CA 0.608 56.922 56.287 0.046 0.000 0.941 45 K CB -0.641 31.878 32.500 0.031 0.000 0.719 45 K HN 0.128 nan 8.250 nan 0.000 0.440 46 F N 2.803 122.776 119.950 0.037 0.000 2.043 46 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 46 F C -1.030 174.611 175.800 -0.265 0.000 1.118 46 F CA 1.519 59.463 58.000 -0.093 0.000 1.202 46 F CB -1.372 37.441 39.000 -0.311 0.000 0.965 46 F HN 0.048 nan 8.300 nan 0.000 0.482 47 P HA -0.221 nan 4.420 nan 0.000 0.216 47 P C 1.437 178.540 177.300 -0.328 0.000 1.153 47 P CA 2.466 65.308 63.100 -0.431 0.000 0.858 47 P CB -0.232 31.397 31.700 -0.117 0.000 0.789 48 Q N -0.466 119.215 119.800 -0.197 0.000 1.993 48 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 48 Q C 2.231 178.130 176.000 -0.169 0.000 0.984 48 Q CA 2.060 57.780 55.803 -0.138 0.000 0.837 48 Q CB -1.309 27.384 28.738 -0.074 0.000 0.902 48 Q HN 0.237 nan 8.270 nan 0.000 0.423 49 V N -1.094 118.719 119.914 -0.168 0.000 2.358 49 V HA -0.114 4.005 4.120 -0.002 0.000 0.246 49 V C 2.288 178.209 176.094 -0.288 0.000 1.047 49 V CA 1.728 63.930 62.300 -0.163 0.000 1.035 49 V CB -1.314 30.474 31.823 -0.058 0.000 0.658 49 V HN 0.310 nan 8.190 nan 0.000 0.452 50 A N 0.655 123.160 122.820 -0.526 0.000 2.024 50 A HA 0.075 4.394 4.320 -0.002 0.000 0.220 50 A C 2.453 179.800 177.584 -0.395 0.000 1.164 50 A CA 2.208 53.869 52.037 -0.628 0.000 0.643 50 A CB -0.967 17.262 19.000 -1.284 0.000 0.806 50 A HN 1.017 nan 8.150 nan 0.000 0.451 51 A N -0.944 121.683 122.820 -0.322 0.000 1.930 51 A HA -0.055 4.263 4.320 -0.002 0.000 0.217 51 A C 2.171 179.666 177.584 -0.149 0.000 1.175 51 A CA 2.046 53.962 52.037 -0.202 0.000 0.627 51 A CB -1.037 17.870 19.000 -0.156 0.000 0.815 51 A HN 0.413 nan 8.150 nan 0.000 0.443 52 T N -0.934 113.533 114.554 -0.146 0.000 3.072 52 T HA 0.312 4.661 4.350 -0.002 0.000 0.266 52 T C 1.377 176.012 174.700 -0.108 0.000 1.127 52 T CA 1.215 63.252 62.100 -0.106 0.000 1.107 52 T CB -0.087 68.726 68.868 -0.091 0.000 0.910 52 T HN 1.470 nan 8.240 nan 0.000 0.513 53 G N 1.544 110.258 108.800 -0.143 0.000 2.144 53 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.218 53 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.218 53 G C -0.405 174.413 174.900 -0.136 0.000 0.988 53 G CA -0.036 44.987 45.100 -0.129 0.000 0.659 53 G HN 0.518 nan 8.290 nan 0.000 0.522 54 D N -0.731 119.570 120.400 -0.164 0.000 2.588 54 D HA 0.769 5.408 4.640 -0.002 0.000 0.268 54 D C 0.870 177.025 176.300 -0.243 0.000 1.176 54 D CA 0.793 54.700 54.000 -0.156 0.000 1.080 54 D CB 1.023 41.762 40.800 -0.103 0.000 1.186 54 D HN 1.323 nan 8.370 nan 0.000 0.619 55 G N -0.634 108.015 108.800 -0.252 0.000 2.498 55 G HA2 0.024 3.982 3.960 -0.002 0.000 0.651 55 G HA3 0.024 3.982 3.960 -0.002 0.000 0.651 55 G C -2.872 171.675 174.900 -0.588 0.000 1.284 55 G CA -0.884 43.915 45.100 -0.501 0.000 0.950 55 G HN 0.423 nan 8.290 nan 0.000 0.511 56 P HA 0.323 nan 4.420 nan 0.000 0.277 56 P C -0.051 177.037 177.300 -0.355 0.000 1.271 56 P CA -0.136 62.511 63.100 -0.754 0.000 0.795 56 P CB 1.146 32.087 31.700 -1.264 0.000 1.101 57 D N -0.571 119.686 120.400 -0.239 0.000 2.120 57 D HA 0.033 4.672 4.640 -0.002 0.000 0.202 57 D C 0.610 176.841 176.300 -0.114 0.000 0.972 57 D CA 1.294 55.211 54.000 -0.138 0.000 0.837 57 D CB 0.222 40.954 40.800 -0.114 0.000 0.989 57 D HN 0.218 nan 8.370 nan 0.000 0.469 58 I N 1.219 121.717 120.570 -0.120 0.000 2.493 58 I HA 0.328 4.497 4.170 -0.002 0.000 0.298 58 I C -0.211 175.855 176.117 -0.084 0.000 0.998 58 I CA -0.932 60.322 61.300 -0.076 0.000 1.137 58 I CB 1.992 40.002 38.000 0.018 0.000 1.310 58 I HN -0.144 nan 8.210 nan 0.000 0.445 59 I N 5.930 126.403 120.570 -0.163 0.000 2.447 59 I HA 0.496 4.664 4.170 -0.002 0.000 0.287 59 I C -1.588 174.559 176.117 0.051 0.000 1.023 59 I CA -0.214 60.977 61.300 -0.181 0.000 1.083 59 I CB 1.243 38.670 38.000 -0.956 0.000 1.245 59 I HN 0.195 nan 8.210 nan 0.000 0.434 60 F N 7.793 127.865 119.950 0.203 0.000 2.427 60 F HA 0.628 5.153 4.527 -0.002 0.000 0.346 60 F C -0.351 175.716 175.800 0.446 0.000 1.120 60 F CA 0.021 58.203 58.000 0.304 0.000 1.033 60 F CB 1.172 40.286 39.000 0.191 0.000 1.126 60 F HN 0.468 nan 8.300 nan 0.000 0.462 61 W N 1.797 123.359 121.300 0.436 0.000 2.926 61 W HA 0.606 5.264 4.660 -0.002 0.000 0.361 61 W C -1.465 175.219 176.519 0.275 0.000 1.195 61 W CA -1.262 56.276 57.345 0.322 0.000 1.177 61 W CB 1.367 31.007 29.460 0.300 0.000 1.453 61 W HN 0.587 nan 8.180 nan 0.000 0.571 62 A N 2.372 125.035 122.820 -0.262 0.000 2.462 62 A HA 0.100 4.419 4.320 -0.002 0.000 0.243 62 A C 1.413 179.115 177.584 0.197 0.000 1.076 62 A CA 0.787 52.769 52.037 -0.091 0.000 0.773 62 A CB -0.119 18.697 19.000 -0.306 0.000 1.010 62 A HN 0.778 nan 8.150 nan 0.000 0.493 63 H N 2.107 121.186 119.070 0.016 0.000 2.460 63 H HA -0.211 4.344 4.556 -0.002 0.000 0.297 63 H C 1.075 176.493 175.328 0.150 0.000 1.103 63 H CA 1.650 57.663 56.048 -0.057 0.000 1.292 63 H CB -0.545 29.143 29.762 -0.123 0.000 1.376 63 H HN 0.822 nan 8.280 nan 0.000 0.531 64 D N 1.212 121.353 120.400 -0.432 0.000 2.271 64 D HA -0.194 4.445 4.640 -0.002 0.000 0.207 64 D C 1.870 178.148 176.300 -0.037 0.000 0.983 64 D CA 0.698 54.580 54.000 -0.196 0.000 0.878 64 D CB -0.315 40.395 40.800 -0.150 0.000 0.920 64 D HN 0.318 nan 8.370 nan 0.000 0.479 65 R N -0.646 119.871 120.500 0.029 0.000 2.173 65 R HA 0.065 4.404 4.340 -0.002 0.000 0.208 65 R C 2.167 177.979 176.300 -0.814 0.000 1.035 65 R CA 0.109 55.959 56.100 -0.417 0.000 1.004 65 R CB -0.615 29.295 30.300 -0.650 0.000 0.917 65 R HN 0.246 nan 8.270 nan 0.000 0.462 66 F N 0.611 120.270 119.950 -0.485 0.000 2.269 66 F HA -0.049 4.476 4.527 -0.002 0.000 0.301 66 F C 2.456 178.069 175.800 -0.313 0.000 1.082 66 F CA 1.216 59.050 58.000 -0.277 0.000 1.360 66 F CB -1.034 37.958 39.000 -0.013 0.000 1.041 66 F HN 0.125 nan 8.300 nan 0.000 0.512 67 G N -0.050 108.606 108.800 -0.241 0.000 2.446 67 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 67 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 67 G C 2.100 176.608 174.900 -0.654 0.000 1.168 67 G CA 0.867 45.552 45.100 -0.691 0.000 0.771 67 G HN 0.495 nan 8.290 nan 0.000 0.551 68 G N -0.380 108.187 108.800 -0.388 0.000 2.422 68 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.218 68 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.218 68 G C 1.629 176.500 174.900 -0.048 0.000 1.146 68 G CA 0.992 45.961 45.100 -0.218 0.000 0.769 68 G HN 0.382 nan 8.290 nan 0.000 0.547 69 Y N 1.257 121.482 120.300 -0.124 0.000 2.163 69 Y HA 0.098 4.646 4.550 -0.002 0.000 0.288 69 Y C 3.130 179.006 175.900 -0.040 0.000 1.136 69 Y CA 0.058 58.120 58.100 -0.063 0.000 1.147 69 Y CB -1.250 37.174 38.460 -0.060 0.000 0.987 69 Y HN 0.254 nan 8.280 nan 0.000 0.509 70 A N 0.058 122.941 122.820 0.105 0.000 1.883 70 A HA -0.298 4.020 4.320 -0.002 0.000 0.217 70 A C 2.313 179.964 177.584 0.111 0.000 1.186 70 A CA 2.034 54.136 52.037 0.108 0.000 0.624 70 A CB -0.995 18.064 19.000 0.098 0.000 0.822 70 A HN 0.545 nan 8.150 nan 0.000 0.444 71 Q N -0.182 119.632 119.800 0.023 0.000 2.096 71 Q HA -0.151 4.187 4.340 -0.002 0.000 0.204 71 Q C 1.625 177.663 176.000 0.062 0.000 0.982 71 Q CA 1.822 57.688 55.803 0.105 0.000 0.850 71 Q CB -0.177 28.587 28.738 0.042 0.000 0.901 71 Q HN 0.559 nan 8.270 nan 0.000 0.422 72 S N -0.396 115.330 115.700 0.044 0.000 2.660 72 S HA 0.120 4.589 4.470 -0.002 0.000 0.223 72 S C 0.797 175.406 174.600 0.015 0.000 0.963 72 S CA 0.530 58.743 58.200 0.022 0.000 0.932 72 S CB -0.001 63.209 63.200 0.018 0.000 0.775 72 S HN 0.699 nan 8.310 nan 0.000 0.531 73 G N 1.532 110.360 108.800 0.047 0.000 2.305 73 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.287 73 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.287 73 G C 0.408 175.317 174.900 0.014 0.000 1.036 73 G CA 0.388 45.513 45.100 0.042 0.000 0.887 73 G HN 0.565 nan 8.290 nan 0.000 0.505 74 L N -1.623 119.614 121.223 0.023 0.000 2.616 74 L HA 0.415 4.753 4.340 -0.002 0.000 0.229 74 L C 1.291 178.206 176.870 0.075 0.000 1.110 74 L CA 0.114 54.933 54.840 -0.035 0.000 0.884 74 L CB 0.072 42.030 42.059 -0.168 0.000 1.115 74 L HN 0.221 nan 8.230 nan 0.000 0.481 75 L N -0.098 121.202 121.223 0.129 0.000 2.330 75 L HA 0.687 5.026 4.340 -0.002 0.000 0.271 75 L C 0.073 177.018 176.870 0.124 0.000 1.013 75 L CA -0.603 54.334 54.840 0.162 0.000 0.816 75 L CB 1.970 44.165 42.059 0.227 0.000 1.287 75 L HN -0.091 nan 8.230 nan 0.000 0.435 76 A N 1.237 124.127 122.820 0.117 0.000 2.293 76 A HA 0.360 4.679 4.320 -0.002 0.000 0.302 76 A C -0.340 177.305 177.584 0.101 0.000 1.119 76 A CA -0.436 51.657 52.037 0.092 0.000 0.823 76 A CB 0.790 19.836 19.000 0.078 0.000 1.097 76 A HN 0.761 nan 8.150 nan 0.000 0.491 77 E N 1.706 121.953 120.200 0.078 0.000 2.180 77 E HA 0.344 4.692 4.350 -0.002 0.000 0.283 77 E C 0.001 176.630 176.600 0.048 0.000 1.061 77 E CA -0.346 56.092 56.400 0.063 0.000 0.861 77 E CB 0.213 29.939 29.700 0.045 0.000 1.056 77 E HN 0.566 nan 8.360 nan 0.000 0.407 78 I N 1.887 122.472 120.570 0.026 0.000 2.779 78 I HA 0.235 4.403 4.170 -0.002 0.000 0.285 78 I C 0.271 176.366 176.117 -0.037 0.000 1.134 78 I CA -0.404 60.901 61.300 0.008 0.000 1.398 78 I CB 1.236 39.122 38.000 -0.189 0.000 1.404 78 I HN 0.409 nan 8.210 nan 0.000 0.587 79 T N 1.648 116.207 114.554 0.008 0.000 3.466 79 T HA 0.547 4.896 4.350 -0.002 0.000 0.297 79 T C -2.578 172.109 174.700 -0.021 0.000 1.640 79 T CA -1.391 60.697 62.100 -0.020 0.000 1.631 79 T CB 0.020 68.890 68.868 0.004 0.000 0.928 79 T HN 0.528 nan 8.240 nan 0.000 0.688 80 P HA 0.431 nan 4.420 nan 0.000 0.288 80 P C -0.363 176.914 177.300 -0.038 0.000 1.267 80 P CA -0.312 62.771 63.100 -0.029 0.000 0.815 80 P CB 0.887 32.614 31.700 0.044 0.000 0.989 81 D N 0.233 120.652 120.400 0.031 0.000 2.423 81 D HA 0.143 4.782 4.640 -0.002 0.000 0.255 81 D C 1.178 177.491 176.300 0.022 0.000 1.174 81 D CA -0.643 53.364 54.000 0.012 0.000 1.008 81 D CB 0.794 41.613 40.800 0.032 0.000 1.101 81 D HN 0.196 nan 8.370 nan 0.000 0.516 82 K N -0.182 120.209 120.400 -0.015 0.000 2.074 82 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 82 K C 2.004 178.619 176.600 0.026 0.000 1.048 82 K CA 1.556 57.827 56.287 -0.027 0.000 0.926 82 K CB -0.563 31.920 32.500 -0.027 0.000 0.713 82 K HN 0.515 nan 8.250 nan 0.000 0.444 83 A N 0.626 123.482 122.820 0.060 0.000 1.903 83 A HA -0.233 4.085 4.320 -0.002 0.000 0.219 83 A C 2.042 179.700 177.584 0.124 0.000 1.191 83 A CA 1.838 53.924 52.037 0.080 0.000 0.638 83 A CB -0.864 18.192 19.000 0.094 0.000 0.823 83 A HN 0.546 nan 8.150 nan 0.000 0.451 84 F N 0.160 120.139 119.950 0.047 0.000 2.149 84 F HA -0.091 4.434 4.527 -0.002 0.000 0.294 84 F C 2.573 178.482 175.800 0.182 0.000 1.095 84 F CA 1.826 59.896 58.000 0.117 0.000 1.276 84 F CB -0.331 38.762 39.000 0.156 0.000 1.023 84 F HN 0.263 nan 8.300 nan 0.000 0.480 85 Q N -0.182 119.743 119.800 0.207 0.000 2.308 85 Q HA -0.251 4.088 4.340 -0.002 0.000 0.209 85 Q C 1.099 177.187 176.000 0.146 0.000 0.985 85 Q CA 1.874 57.687 55.803 0.016 0.000 0.881 85 Q CB -0.387 28.052 28.738 -0.497 0.000 0.917 85 Q HN 0.517 nan 8.270 nan 0.000 0.443 86 D N -0.136 120.289 120.400 0.041 0.000 2.347 86 D HA -0.029 4.609 4.640 -0.002 0.000 0.213 86 D C 1.088 177.364 176.300 -0.040 0.000 0.985 86 D CA 0.551 54.563 54.000 0.020 0.000 0.879 86 D CB 0.225 41.023 40.800 -0.003 0.000 0.919 86 D HN 0.097 nan 8.370 nan 0.000 0.526 87 K N -0.225 120.105 120.400 -0.117 0.000 2.366 87 K HA 0.101 4.419 4.320 -0.002 0.000 0.198 87 K C 0.325 176.771 176.600 -0.256 0.000 1.044 87 K CA 0.523 56.675 56.287 -0.226 0.000 0.973 87 K CB 0.454 32.723 32.500 -0.385 0.000 0.767 87 K HN 0.164 nan 8.250 nan 0.000 0.475 88 L N -0.212 120.919 121.223 -0.154 0.000 2.303 88 L HA 0.364 4.703 4.340 -0.002 0.000 0.266 88 L C -0.361 176.413 176.870 -0.160 0.000 1.011 88 L CA -1.431 53.265 54.840 -0.240 0.000 0.818 88 L CB 0.576 42.398 42.059 -0.395 0.000 1.326 88 L HN -0.115 nan 8.230 nan 0.000 0.435 89 Y N 1.825 122.094 120.300 -0.052 0.000 2.465 89 Y HA 0.065 4.614 4.550 -0.002 0.000 0.331 89 Y C -1.247 174.710 175.900 0.094 0.000 1.102 89 Y CA -1.332 56.822 58.100 0.091 0.000 1.358 89 Y CB 0.077 38.674 38.460 0.229 0.000 1.213 89 Y HN 0.398 nan 8.280 nan 0.000 0.525 90 P HA -0.287 nan 4.420 nan 0.000 0.216 90 P C 1.484 178.983 177.300 0.333 0.000 1.150 90 P CA 1.782 65.140 63.100 0.430 0.000 0.843 90 P CB -0.217 31.675 31.700 0.319 0.000 0.787 91 F N 1.216 121.264 119.950 0.163 0.000 2.408 91 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 91 F C 1.943 177.759 175.800 0.027 0.000 1.090 91 F CA 1.640 59.690 58.000 0.084 0.000 1.427 91 F CB -2.251 36.775 39.000 0.043 0.000 1.070 91 F HN -0.041 nan 8.300 nan 0.000 0.549 92 T N -2.965 111.119 114.554 -0.783 0.000 2.851 92 T HA -0.178 4.171 4.350 -0.002 0.000 0.262 92 T C 1.660 176.115 174.700 -0.408 0.000 1.043 92 T CA 1.091 62.702 62.100 -0.815 0.000 1.140 92 T CB -1.290 67.075 68.868 -0.838 0.000 0.872 92 T HN 0.535 nan 8.240 nan 0.000 0.446 93 W N 2.268 123.465 121.300 -0.173 0.000 2.374 93 W HA 0.000 4.659 4.660 -0.002 0.000 0.288 93 W C 2.229 178.703 176.519 -0.075 0.000 1.218 93 W CA 0.509 57.793 57.345 -0.101 0.000 1.245 93 W CB -0.217 29.214 29.460 -0.049 0.000 1.126 93 W HN 0.273 nan 8.180 nan 0.000 0.545 94 D N 0.159 120.660 120.400 0.168 0.000 2.117 94 D HA -0.183 4.456 4.640 -0.002 0.000 0.197 94 D C 2.234 178.567 176.300 0.056 0.000 0.987 94 D CA 1.816 55.889 54.000 0.123 0.000 0.829 94 D CB -0.836 40.042 40.800 0.130 0.000 0.961 94 D HN 0.152 nan 8.370 nan 0.000 0.460 95 A N 0.957 123.732 122.820 -0.074 0.000 1.948 95 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 95 A C 2.229 179.775 177.584 -0.063 0.000 1.177 95 A CA 1.960 53.869 52.037 -0.213 0.000 0.636 95 A CB -0.598 18.059 19.000 -0.571 0.000 0.815 95 A HN 0.260 nan 8.150 nan 0.000 0.449 96 V N -3.201 116.691 119.914 -0.036 0.000 3.421 96 V HA 0.336 4.455 4.120 -0.002 0.000 0.316 96 V C 0.602 176.769 176.094 0.121 0.000 1.347 96 V CA -0.118 62.191 62.300 0.015 0.000 1.183 96 V CB -0.945 30.849 31.823 -0.049 0.000 1.092 96 V HN 0.402 nan 8.190 nan 0.000 0.433 97 R N 0.835 121.425 120.500 0.150 0.000 2.294 97 R HA 0.471 4.810 4.340 -0.002 0.000 0.319 97 R C -1.729 174.712 176.300 0.235 0.000 0.984 97 R CA -0.713 55.486 56.100 0.165 0.000 0.861 97 R CB 1.225 31.603 30.300 0.130 0.000 1.104 97 R HN 0.480 nan 8.270 nan 0.000 0.451 98 Y N 4.857 125.206 120.300 0.081 0.000 2.329 98 Y HA 0.190 4.739 4.550 -0.002 0.000 0.328 98 Y C -0.711 175.228 175.900 0.064 0.000 0.992 98 Y CA -1.067 57.084 58.100 0.084 0.000 1.151 98 Y CB 1.051 39.571 38.460 0.099 0.000 1.150 98 Y HN 0.871 nan 8.280 nan 0.000 0.450 99 N N 4.087 122.508 118.700 -0.465 0.000 2.758 99 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 99 N C 0.906 176.327 175.510 -0.148 0.000 1.076 99 N CA 1.775 54.588 53.050 -0.395 0.000 0.696 99 N CB -1.132 37.033 38.487 -0.536 0.000 0.979 99 N HN 1.364 nan 8.380 nan 0.000 0.550 100 G N -1.804 106.954 108.800 -0.071 0.000 2.245 100 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.264 100 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.264 100 G C 0.146 175.041 174.900 -0.007 0.000 0.985 100 G CA 1.060 46.143 45.100 -0.028 0.000 0.625 100 G HN 0.549 nan 8.290 nan 0.000 0.536 101 K N 0.016 120.423 120.400 0.012 0.000 2.123 101 K HA 0.692 5.011 4.320 -0.002 0.000 0.259 101 K C 0.226 176.868 176.600 0.070 0.000 0.960 101 K CA -0.848 55.459 56.287 0.032 0.000 0.872 101 K CB 1.627 34.155 32.500 0.046 0.000 1.079 101 K HN 0.120 nan 8.250 nan 0.000 0.440 102 L N 4.415 125.660 121.223 0.035 0.000 2.281 102 L HA 0.281 4.620 4.340 -0.002 0.000 0.285 102 L C 1.091 178.000 176.870 0.065 0.000 1.074 102 L CA -0.138 54.734 54.840 0.052 0.000 0.817 102 L CB 0.449 42.495 42.059 -0.021 0.000 1.168 102 L HN 0.722 nan 8.230 nan 0.000 0.434 103 I N 0.062 120.701 120.570 0.114 0.000 4.018 103 I HA 0.599 4.768 4.170 -0.002 0.000 0.337 103 I C 0.422 176.630 176.117 0.153 0.000 1.327 103 I CA -0.140 61.253 61.300 0.155 0.000 1.100 103 I CB 0.481 38.626 38.000 0.241 0.000 1.025 103 I HN 0.525 nan 8.210 nan 0.000 0.396 104 A N 0.161 123.003 122.820 0.037 0.000 2.567 104 A HA 0.625 4.943 4.320 -0.002 0.000 0.291 104 A C -2.047 175.483 177.584 -0.091 0.000 1.048 104 A CA -0.477 51.560 52.037 -0.001 0.000 0.661 104 A CB 0.446 19.341 19.000 -0.176 0.000 1.288 104 A HN 0.153 nan 8.150 nan 0.000 0.424 105 Y N 0.683 120.954 120.300 -0.048 0.000 2.350 105 Y HA 0.455 5.004 4.550 -0.002 0.000 0.340 105 Y C -2.225 173.534 175.900 -0.236 0.000 1.006 105 Y CA -1.869 56.192 58.100 -0.065 0.000 1.166 105 Y CB 0.878 39.343 38.460 0.009 0.000 1.168 105 Y HN 0.354 nan 8.280 nan 0.000 0.502 106 P HA 0.062 nan 4.420 nan 0.000 0.271 106 P C 0.065 177.247 177.300 -0.197 0.000 1.220 106 P CA 0.228 63.121 63.100 -0.344 0.000 0.768 106 P CB 0.947 32.276 31.700 -0.618 0.000 0.848 107 I N 1.554 122.067 120.570 -0.096 0.000 3.194 107 I HA 0.375 4.544 4.170 -0.002 0.000 0.271 107 I C 0.871 176.993 176.117 0.008 0.000 1.150 107 I CA 0.461 61.765 61.300 0.006 0.000 1.440 107 I CB -0.743 37.335 38.000 0.131 0.000 1.276 107 I HN 0.303 nan 8.210 nan 0.000 0.457 108 A N 0.289 123.108 122.820 -0.001 0.000 2.597 108 A HA 0.593 4.912 4.320 -0.002 0.000 0.292 108 A C -1.288 176.314 177.584 0.031 0.000 1.057 108 A CA -0.414 51.641 52.037 0.029 0.000 0.674 108 A CB 1.037 20.083 19.000 0.078 0.000 1.278 108 A HN -0.188 nan 8.150 nan 0.000 0.416 109 V N 1.698 121.648 119.914 0.060 0.000 2.465 109 V HA 0.442 4.561 4.120 -0.002 0.000 0.279 109 V C 0.022 176.197 176.094 0.136 0.000 1.045 109 V CA -0.085 62.279 62.300 0.106 0.000 0.938 109 V CB 1.036 32.959 31.823 0.167 0.000 0.986 109 V HN 0.868 nan 8.190 nan 0.000 0.467 110 E N 3.079 123.385 120.200 0.177 0.000 2.227 110 E HA 0.858 5.206 4.350 -0.002 0.000 0.268 110 E C -0.676 176.060 176.600 0.227 0.000 0.907 110 E CA -0.882 55.642 56.400 0.207 0.000 0.786 110 E CB 2.411 32.302 29.700 0.319 0.000 1.191 110 E HN 0.814 nan 8.360 nan 0.000 0.411 111 A N 2.555 125.472 122.820 0.162 0.000 2.512 111 A HA 0.356 4.675 4.320 -0.002 0.000 0.294 111 A C -1.039 176.571 177.584 0.043 0.000 1.054 111 A CA -0.765 51.351 52.037 0.131 0.000 0.756 111 A CB 0.602 19.675 19.000 0.122 0.000 1.293 111 A HN 0.543 nan 8.150 nan 0.000 0.395 112 L N 1.824 123.044 121.223 -0.005 0.000 2.485 112 L HA 0.389 4.727 4.340 -0.002 0.000 0.275 112 L C 0.652 177.522 176.870 -0.000 0.000 1.207 112 L CA 0.323 55.137 54.840 -0.043 0.000 0.855 112 L CB 0.905 42.899 42.059 -0.108 0.000 1.114 112 L HN 0.743 nan 8.230 nan 0.000 0.485 113 S N 2.302 118.013 115.700 0.019 0.000 2.667 113 S HA 0.501 4.970 4.470 -0.002 0.000 0.292 113 S C -1.081 173.528 174.600 0.014 0.000 1.126 113 S CA -0.680 57.541 58.200 0.036 0.000 0.881 113 S CB 2.032 65.286 63.200 0.090 0.000 1.132 113 S HN 0.378 nan 8.310 nan 0.000 0.492 114 L N 3.202 124.426 121.223 0.002 0.000 2.278 114 L HA 0.460 4.798 4.340 -0.002 0.000 0.287 114 L C -1.319 175.599 176.870 0.081 0.000 1.072 114 L CA -0.216 54.615 54.840 -0.015 0.000 0.819 114 L CB -0.059 41.954 42.059 -0.077 0.000 1.176 114 L HN 0.516 nan 8.230 nan 0.000 0.435 115 I N 6.932 127.516 120.570 0.023 0.000 2.412 115 I HA 0.385 4.554 4.170 -0.002 0.000 0.296 115 I C -0.241 175.973 176.117 0.162 0.000 0.987 115 I CA -0.568 60.734 61.300 0.003 0.000 1.180 115 I CB 1.118 38.921 38.000 -0.328 0.000 1.340 115 I HN 0.526 nan 8.210 nan 0.000 0.455 116 Y N 3.163 123.582 120.300 0.198 0.000 2.581 116 Y HA 0.519 5.068 4.550 -0.003 0.000 0.345 116 Y C -0.540 175.631 175.900 0.451 0.000 1.036 116 Y CA -1.465 56.855 58.100 0.367 0.000 1.042 116 Y CB 0.981 39.526 38.460 0.142 0.000 1.289 116 Y HN 0.513 nan 8.280 nan 0.000 0.471 117 N N 2.540 121.435 118.700 0.325 0.000 2.437 117 N HA 0.147 4.885 4.740 -0.002 0.000 0.243 117 N C 0.230 175.792 175.510 0.087 0.000 1.041 117 N CA -0.027 53.032 53.050 0.016 0.000 0.940 117 N CB 0.918 39.284 38.487 -0.201 0.000 1.133 117 N HN 0.885 nan 8.380 nan 0.000 0.506 118 K N 1.790 122.184 120.400 -0.011 0.000 2.063 118 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 118 K C 0.527 177.157 176.600 0.051 0.000 1.048 118 K CA 1.215 57.540 56.287 0.062 0.000 0.928 118 K CB 0.227 32.702 32.500 -0.043 0.000 0.713 118 K HN 0.551 nan 8.250 nan 0.000 0.442 119 D N 0.599 120.999 120.400 -0.000 0.000 2.309 119 D HA -0.116 4.523 4.640 -0.002 0.000 0.212 119 D C 1.722 178.023 176.300 0.001 0.000 0.968 119 D CA 1.044 55.039 54.000 -0.008 0.000 0.882 119 D CB 0.182 40.963 40.800 -0.031 0.000 0.918 119 D HN 0.249 nan 8.370 nan 0.000 0.503 120 L N -0.903 120.329 121.223 0.014 0.000 2.526 120 L HA 0.137 4.475 4.340 -0.002 0.000 0.210 120 L C 0.538 177.434 176.870 0.042 0.000 1.048 120 L CA 0.078 54.927 54.840 0.016 0.000 0.852 120 L CB 0.743 42.801 42.059 -0.003 0.000 1.128 120 L HN -0.107 nan 8.230 nan 0.000 0.482 121 L N 1.707 122.987 121.223 0.094 0.000 2.556 121 L HA 0.351 4.690 4.340 -0.002 0.000 0.243 121 L C -1.639 175.318 176.870 0.144 0.000 1.331 121 L CA -1.667 53.230 54.840 0.094 0.000 0.927 121 L CB 0.706 42.827 42.059 0.103 0.000 1.219 121 L HN -0.221 nan 8.230 nan 0.000 0.490 122 P HA -0.132 nan 4.420 nan 0.000 0.217 122 P C -0.366 176.968 177.300 0.056 0.000 1.148 122 P CA 1.129 64.293 63.100 0.107 0.000 0.828 122 P CB 0.257 31.985 31.700 0.047 0.000 0.783 123 N N 0.887 119.568 118.700 -0.031 0.000 2.626 123 N HA 0.246 4.985 4.740 -0.002 0.000 0.249 123 N C -2.496 172.899 175.510 -0.191 0.000 1.021 123 N CA -1.369 51.615 53.050 -0.109 0.000 0.886 123 N CB 1.448 39.894 38.487 -0.070 0.000 1.149 123 N HN 0.226 nan 8.380 nan 0.000 0.517 124 P HA 0.288 nan 4.420 nan 0.000 0.275 124 P C -2.535 174.597 177.300 -0.279 0.000 1.228 124 P CA -0.879 61.964 63.100 -0.427 0.000 0.786 124 P CB 0.087 31.257 31.700 -0.884 0.000 0.927 125 P HA 0.034 nan 4.420 nan 0.000 0.269 125 P C 0.782 177.970 177.300 -0.187 0.000 1.211 125 P CA 0.296 63.292 63.100 -0.172 0.000 0.781 125 P CB 0.292 31.889 31.700 -0.173 0.000 0.877 126 K N -0.312 120.005 120.400 -0.139 0.000 2.373 126 K HA 0.159 4.477 4.320 -0.002 0.000 0.200 126 K C 0.427 176.963 176.600 -0.106 0.000 1.054 126 K CA 0.580 56.793 56.287 -0.123 0.000 1.065 126 K CB 0.319 32.766 32.500 -0.089 0.000 0.886 126 K HN 0.688 nan 8.250 nan 0.000 0.546 127 T N -4.398 110.093 114.554 -0.104 0.000 2.923 127 T HA 0.289 4.638 4.350 -0.002 0.000 0.311 127 T C 0.280 174.957 174.700 -0.039 0.000 1.183 127 T CA -0.838 61.233 62.100 -0.047 0.000 1.020 127 T CB 0.708 69.578 68.868 0.003 0.000 1.165 127 T HN 0.054 nan 8.240 nan 0.000 0.482 128 W N 0.917 122.179 121.300 -0.063 0.000 2.363 128 W HA 0.059 4.718 4.660 -0.002 0.000 0.296 128 W C 2.136 178.726 176.519 0.117 0.000 1.212 128 W CA 1.255 58.572 57.345 -0.046 0.000 1.260 128 W CB -0.300 28.958 29.460 -0.336 0.000 1.131 128 W HN 0.837 nan 8.180 nan 0.000 0.530 129 E N 0.142 120.489 120.200 0.246 0.000 2.209 129 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 129 E C 1.830 178.603 176.600 0.288 0.000 0.993 129 E CA 1.795 58.411 56.400 0.360 0.000 0.819 129 E CB -0.429 29.376 29.700 0.175 0.000 0.745 129 E HN 0.535 nan 8.360 nan 0.000 0.477 130 E N 0.234 120.531 120.200 0.161 0.000 2.479 130 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 130 E C 1.463 178.096 176.600 0.056 0.000 1.049 130 E CA 0.025 56.474 56.400 0.082 0.000 0.870 130 E CB 0.108 29.822 29.700 0.024 0.000 0.944 130 E HN 0.150 nan 8.360 nan 0.000 0.492 131 I N 1.992 122.625 120.570 0.105 0.000 2.163 131 I HA -0.148 4.020 4.170 -0.002 0.000 0.243 131 I C -0.443 175.630 176.117 -0.074 0.000 1.085 131 I CA 0.937 62.262 61.300 0.043 0.000 1.347 131 I CB -2.199 35.892 38.000 0.151 0.000 1.044 131 I HN 0.085 nan 8.210 nan 0.000 0.408 132 P HA -0.198 nan 4.420 nan 0.000 0.214 132 P C 1.770 178.893 177.300 -0.295 0.000 1.169 132 P CA 2.459 65.258 63.100 -0.501 0.000 0.908 132 P CB -0.067 31.495 31.700 -0.231 0.000 0.791 133 A N -0.986 121.781 122.820 -0.088 0.000 1.908 133 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 133 A C 2.172 179.740 177.584 -0.025 0.000 1.181 133 A CA 1.710 53.733 52.037 -0.023 0.000 0.627 133 A CB -1.737 17.267 19.000 0.005 0.000 0.818 133 A HN 0.166 nan 8.150 nan 0.000 0.445 134 L N 0.264 121.464 121.223 -0.038 0.000 2.083 134 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 134 L C 1.898 178.759 176.870 -0.015 0.000 1.083 134 L CA 2.705 57.531 54.840 -0.024 0.000 0.752 134 L CB -0.750 41.291 42.059 -0.029 0.000 0.899 134 L HN 0.502 nan 8.230 nan 0.000 0.433 135 D N -0.854 119.519 120.400 -0.045 0.000 2.097 135 D HA -0.206 4.432 4.640 -0.002 0.000 0.195 135 D C 2.113 178.449 176.300 0.061 0.000 0.989 135 D CA 1.222 55.231 54.000 0.015 0.000 0.827 135 D CB 0.063 40.872 40.800 0.014 0.000 0.966 135 D HN 0.160 nan 8.370 nan 0.000 0.456 136 K N 0.370 120.810 120.400 0.067 0.000 2.034 136 K HA -0.216 4.103 4.320 -0.002 0.000 0.214 136 K C 2.151 178.780 176.600 0.047 0.000 1.051 136 K CA 1.433 57.768 56.287 0.080 0.000 0.931 136 K CB -0.361 32.183 32.500 0.073 0.000 0.715 136 K HN 0.425 nan 8.250 nan 0.000 0.446 137 E N 0.585 120.803 120.200 0.030 0.000 2.021 137 E HA -0.217 4.132 4.350 -0.002 0.000 0.200 137 E C 2.270 178.883 176.600 0.022 0.000 1.015 137 E CA 1.450 57.862 56.400 0.020 0.000 0.824 137 E CB -0.278 29.429 29.700 0.011 0.000 0.762 137 E HN 0.209 nan 8.360 nan 0.000 0.454 138 L N 0.730 121.967 121.223 0.023 0.000 2.079 138 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 138 L C 2.482 179.368 176.870 0.027 0.000 1.081 138 L CA 0.976 55.830 54.840 0.023 0.000 0.752 138 L CB -0.276 41.799 42.059 0.027 0.000 0.896 138 L HN -0.007 nan 8.230 nan 0.000 0.433 139 K N 0.289 120.712 120.400 0.040 0.000 2.152 139 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 139 K C 2.059 178.675 176.600 0.027 0.000 1.048 139 K CA 1.418 57.729 56.287 0.040 0.000 0.933 139 K CB -0.525 32.010 32.500 0.058 0.000 0.721 139 K HN 0.301 nan 8.250 nan 0.000 0.447 140 A N 0.478 123.313 122.820 0.025 0.000 2.015 140 A HA -0.137 4.181 4.320 -0.002 0.000 0.219 140 A C 1.413 179.004 177.584 0.012 0.000 1.163 140 A CA 1.446 53.493 52.037 0.017 0.000 0.646 140 A CB -0.229 18.781 19.000 0.016 0.000 0.806 140 A HN 0.287 nan 8.150 nan 0.000 0.448 141 K N -1.070 119.337 120.400 0.011 0.000 2.410 141 K HA 0.304 4.623 4.320 -0.002 0.000 0.200 141 K C 0.695 177.297 176.600 0.004 0.000 1.023 141 K CA 0.370 56.660 56.287 0.005 0.000 1.149 141 K CB 0.095 32.596 32.500 0.003 0.000 0.859 141 K HN 0.571 nan 8.250 nan 0.000 0.514 142 G N 2.391 111.195 108.800 0.008 0.000 2.212 142 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.255 142 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.255 142 G C -0.363 174.541 174.900 0.006 0.000 1.062 142 G CA 0.167 45.270 45.100 0.006 0.000 0.815 142 G HN 0.242 nan 8.290 nan 0.000 0.497 143 K N -0.973 119.434 120.400 0.012 0.000 2.430 143 K HA 0.807 5.126 4.320 -0.002 0.000 0.268 143 K C -0.157 176.462 176.600 0.031 0.000 1.043 143 K CA -0.266 56.029 56.287 0.013 0.000 0.899 143 K CB 1.770 34.272 32.500 0.003 0.000 1.472 143 K HN 0.711 nan 8.250 nan 0.000 0.451 144 S N -1.421 114.304 115.700 0.041 0.000 2.634 144 S HA 0.622 5.090 4.470 -0.002 0.000 0.296 144 S C 0.507 175.149 174.600 0.070 0.000 1.104 144 S CA -0.336 57.903 58.200 0.064 0.000 0.920 144 S CB 1.856 65.100 63.200 0.075 0.000 1.111 144 S HN 0.671 nan 8.310 nan 0.000 0.493 145 A N 0.412 123.278 122.820 0.077 0.000 1.874 145 A HA 0.473 4.792 4.320 -0.002 0.000 0.214 145 A C 0.516 178.162 177.584 0.103 0.000 1.189 145 A CA 0.936 53.014 52.037 0.069 0.000 0.615 145 A CB -0.579 18.442 19.000 0.035 0.000 0.830 145 A HN 0.987 nan 8.150 nan 0.000 0.443 146 L N -1.561 119.743 121.223 0.135 0.000 2.409 146 L HA 0.785 5.124 4.340 -0.002 0.000 0.262 146 L C -1.195 175.814 176.870 0.232 0.000 0.992 146 L CA -0.337 54.617 54.840 0.191 0.000 0.817 146 L CB 1.917 44.094 42.059 0.197 0.000 1.350 146 L HN 0.304 nan 8.230 nan 0.000 0.411 147 M N 5.428 125.195 119.600 0.278 0.000 2.274 147 M HA 0.495 4.973 4.480 -0.002 0.000 0.272 147 M C -1.801 174.662 176.300 0.272 0.000 1.053 147 M CA -0.279 55.148 55.300 0.211 0.000 0.978 147 M CB 1.896 34.568 32.600 0.120 0.000 1.836 147 M HN 0.583 nan 8.290 nan 0.000 0.484 148 F N 0.640 120.601 119.950 0.017 0.000 2.668 148 F HA 0.607 5.132 4.527 -0.002 0.000 0.309 148 F C -0.613 175.117 175.800 -0.118 0.000 1.117 148 F CA -1.393 56.572 58.000 -0.058 0.000 0.951 148 F CB 0.760 39.792 39.000 0.053 0.000 1.323 148 F HN 0.483 nan 8.300 nan 0.000 0.451 149 N N 1.859 120.375 118.700 -0.307 0.000 2.386 149 N HA 0.049 4.788 4.740 -0.002 0.000 0.273 149 N C 0.111 175.468 175.510 -0.255 0.000 1.331 149 N CA 0.294 53.112 53.050 -0.387 0.000 0.891 149 N CB 0.336 38.407 38.487 -0.694 0.000 1.139 149 N HN 0.812 nan 8.380 nan 0.000 0.487 150 L N 2.130 123.203 121.223 -0.250 0.000 2.585 150 L HA 0.098 4.436 4.340 -0.002 0.000 0.226 150 L C 1.543 178.409 176.870 -0.006 0.000 1.113 150 L CA 0.002 54.748 54.840 -0.156 0.000 0.876 150 L CB 0.006 41.925 42.059 -0.234 0.000 1.072 150 L HN 0.472 nan 8.230 nan 0.000 0.468 151 Q N 0.063 119.865 119.800 0.003 0.000 2.245 151 Q HA 0.070 4.409 4.340 -0.002 0.000 0.201 151 Q C 0.350 176.409 176.000 0.100 0.000 0.955 151 Q CA 0.812 56.636 55.803 0.034 0.000 0.870 151 Q CB 0.237 28.985 28.738 0.017 0.000 0.945 151 Q HN 0.316 nan 8.270 nan 0.000 0.461 152 E N 1.466 121.789 120.200 0.206 0.000 2.151 152 E HA 0.146 4.494 4.350 -0.002 0.000 0.275 152 E C -1.713 175.136 176.600 0.414 0.000 0.936 152 E CA -2.116 54.468 56.400 0.306 0.000 0.777 152 E CB 1.701 31.682 29.700 0.469 0.000 1.108 152 E HN -0.055 nan 8.360 nan 0.000 0.401 153 P HA -0.193 nan 4.420 nan 0.000 0.222 153 P C 1.327 178.941 177.300 0.523 0.000 1.147 153 P CA 0.891 64.225 63.100 0.390 0.000 0.790 153 P CB 0.182 32.084 31.700 0.338 0.000 0.780 154 Y N 0.887 121.293 120.300 0.177 0.000 2.151 154 Y HA -0.223 4.325 4.550 -0.002 0.000 0.284 154 Y C 2.034 178.036 175.900 0.170 0.000 1.166 154 Y CA 1.726 59.855 58.100 0.048 0.000 1.163 154 Y CB -1.250 37.010 38.460 -0.334 0.000 0.974 154 Y HN -0.210 nan 8.280 nan 0.000 0.511 155 F N -1.354 118.836 119.950 0.400 0.000 2.558 155 F HA -0.073 4.452 4.527 -0.002 0.000 0.298 155 F C 2.202 178.233 175.800 0.385 0.000 1.119 155 F CA 1.459 59.677 58.000 0.362 0.000 1.451 155 F CB -0.404 38.939 39.000 0.573 0.000 1.091 155 F HN -0.085 nan 8.300 nan 0.000 0.563 156 T N -1.263 113.640 114.554 0.581 0.000 3.037 156 T HA -0.107 4.242 4.350 -0.002 0.000 0.252 156 T C 1.746 176.631 174.700 0.308 0.000 1.073 156 T CA 0.003 62.372 62.100 0.447 0.000 1.091 156 T CB -0.266 68.841 68.868 0.399 0.000 0.935 156 T HN 0.466 nan 8.240 nan 0.000 0.488 157 W N 2.724 124.143 121.300 0.198 0.000 2.338 157 W HA -0.106 4.553 4.660 -0.002 0.000 0.304 157 W C -1.706 174.834 176.519 0.035 0.000 1.212 157 W CA 1.014 58.457 57.345 0.163 0.000 1.264 157 W CB -1.026 28.644 29.460 0.350 0.000 1.142 157 W HN 0.252 nan 8.180 nan 0.000 0.512 158 P HA -0.248 nan 4.420 nan 0.000 0.216 158 P C 1.982 179.167 177.300 -0.192 0.000 1.154 158 P CA 2.024 65.090 63.100 -0.058 0.000 0.865 158 P CB -0.501 31.224 31.700 0.041 0.000 0.789 159 L N -1.413 119.656 121.223 -0.256 0.000 2.068 159 L HA -0.071 4.268 4.340 -0.002 0.000 0.204 159 L C 2.248 178.792 176.870 -0.544 0.000 1.076 159 L CA 1.327 55.849 54.840 -0.529 0.000 0.753 159 L CB -0.570 40.953 42.059 -0.893 0.000 0.910 159 L HN -0.152 nan 8.230 nan 0.000 0.439 160 I N 0.288 120.568 120.570 -0.484 0.000 2.194 160 I HA -0.324 3.845 4.170 -0.002 0.000 0.246 160 I C 2.601 178.348 176.117 -0.617 0.000 1.093 160 I CA 1.375 62.369 61.300 -0.510 0.000 1.355 160 I CB -0.410 37.318 38.000 -0.452 0.000 1.046 160 I HN 0.368 nan 8.210 nan 0.000 0.413 161 A N 0.271 122.598 122.820 -0.822 0.000 2.021 161 A HA 0.073 4.391 4.320 -0.002 0.000 0.216 161 A C 2.532 179.926 177.584 -0.317 0.000 1.163 161 A CA 1.081 52.699 52.037 -0.698 0.000 0.676 161 A CB -0.566 17.881 19.000 -0.922 0.000 0.818 161 A HN 0.390 nan 8.150 nan 0.000 0.453 162 A N 0.434 123.109 122.820 -0.240 0.000 1.894 162 A HA -0.299 4.020 4.320 -0.002 0.000 0.220 162 A C 1.591 179.167 177.584 -0.014 0.000 1.237 162 A CA 2.312 54.302 52.037 -0.077 0.000 0.660 162 A CB -0.739 18.263 19.000 0.004 0.000 0.835 162 A HN 0.446 nan 8.150 nan 0.000 0.461 163 D N -2.264 118.163 120.400 0.045 0.000 2.690 163 D HA 0.393 5.032 4.640 -0.002 0.000 0.236 163 D C 0.907 177.216 176.300 0.014 0.000 1.218 163 D CA 1.102 55.132 54.000 0.050 0.000 0.829 163 D CB -0.395 40.489 40.800 0.139 0.000 1.009 163 D HN 0.616 nan 8.370 nan 0.000 0.482 164 G N -1.033 107.761 108.800 -0.010 0.000 2.316 164 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.203 164 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.203 164 G C 0.788 175.739 174.900 0.084 0.000 0.999 164 G CA -0.268 44.857 45.100 0.041 0.000 0.649 164 G HN 0.610 nan 8.290 nan 0.000 0.489 165 G N 0.280 109.036 108.800 -0.073 0.000 2.491 165 G HA2 0.660 4.618 3.960 -0.002 0.000 0.242 165 G HA3 0.660 4.618 3.960 -0.002 0.000 0.242 165 G C -0.291 174.587 174.900 -0.038 0.000 1.266 165 G CA 0.661 45.670 45.100 -0.152 0.000 0.844 165 G HN 1.684 nan 8.290 nan 0.000 0.571 166 Y N -2.010 118.329 120.300 0.065 0.000 2.656 166 Y HA 0.696 5.244 4.550 -0.002 0.000 0.334 166 Y C 0.633 176.747 175.900 0.356 0.000 1.179 166 Y CA -0.726 57.534 58.100 0.268 0.000 1.050 166 Y CB 0.658 39.191 38.460 0.121 0.000 1.308 166 Y HN 0.708 nan 8.280 nan 0.000 0.456 167 A N 1.234 124.211 122.820 0.261 0.000 1.858 167 A HA 0.382 4.701 4.320 -0.002 0.000 0.215 167 A C -0.453 176.789 177.584 -0.571 0.000 1.320 167 A CA 1.102 52.774 52.037 -0.608 0.000 0.601 167 A CB -0.450 17.793 19.000 -1.262 0.000 0.976 167 A HN 0.548 nan 8.150 nan 0.000 0.470 168 F N -0.594 119.462 119.950 0.176 0.000 2.529 168 F HA 0.455 4.980 4.527 -0.002 0.000 0.320 168 F C 0.093 176.193 175.800 0.500 0.000 1.118 168 F CA -0.960 57.224 58.000 0.307 0.000 0.915 168 F CB 1.670 40.745 39.000 0.125 0.000 1.161 168 F HN 0.147 nan 8.300 nan 0.000 0.445 169 K N 2.158 122.939 120.400 0.636 0.000 2.412 169 K HA 0.075 4.393 4.320 -0.002 0.000 0.281 169 K C -1.251 175.576 176.600 0.378 0.000 1.027 169 K CA -0.242 56.227 56.287 0.302 0.000 0.989 169 K CB 0.420 33.002 32.500 0.137 0.000 0.935 169 K HN 0.663 nan 8.250 nan 0.000 0.475 170 Y N 3.605 123.962 120.300 0.093 0.000 2.477 170 Y HA 0.168 4.716 4.550 -0.002 0.000 0.349 170 Y C -0.743 175.102 175.900 -0.091 0.000 0.977 170 Y CA -0.761 57.271 58.100 -0.114 0.000 1.214 170 Y CB 0.637 38.976 38.460 -0.201 0.000 1.124 170 Y HN 0.589 nan 8.280 nan 0.000 0.521 171 E N 4.582 124.615 120.200 -0.279 0.000 2.145 171 E HA 0.215 4.563 4.350 -0.002 0.000 0.270 171 E C -0.194 176.175 176.600 -0.385 0.000 0.906 171 E CA -0.528 55.717 56.400 -0.258 0.000 0.761 171 E CB 0.495 30.135 29.700 -0.101 0.000 1.116 171 E HN 0.591 nan 8.360 nan 0.000 0.408 172 N N 4.053 122.549 118.700 -0.340 0.000 2.722 172 N HA -0.317 4.422 4.740 -0.002 0.000 0.274 172 N C 0.557 175.861 175.510 -0.343 0.000 0.987 172 N CA 1.857 54.736 53.050 -0.286 0.000 0.817 172 N CB -0.950 37.441 38.487 -0.160 0.000 0.921 172 N HN 0.842 nan 8.380 nan 0.000 0.565 173 G N -0.326 108.125 108.800 -0.582 0.000 2.561 173 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.203 173 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.203 173 G C 0.056 174.686 174.900 -0.449 0.000 1.101 173 G CA 0.433 45.280 45.100 -0.421 0.000 0.711 173 G HN 0.897 nan 8.290 nan 0.000 0.511 174 K N -0.907 119.210 120.400 -0.472 0.000 2.137 174 K HA 0.750 5.069 4.320 -0.002 0.000 0.251 174 K C -1.209 175.310 176.600 -0.134 0.000 1.048 174 K CA -1.186 55.014 56.287 -0.145 0.000 0.873 174 K CB 1.016 33.518 32.500 0.002 0.000 1.442 174 K HN 0.111 nan 8.250 nan 0.000 0.467 175 Y N 0.747 121.191 120.300 0.241 0.000 2.328 175 Y HA 0.197 4.746 4.550 -0.002 0.000 0.337 175 Y C -0.649 175.294 175.900 0.071 0.000 1.008 175 Y CA -0.506 57.721 58.100 0.211 0.000 1.129 175 Y CB 1.375 39.932 38.460 0.162 0.000 1.185 175 Y HN 0.637 nan 8.280 nan 0.000 0.476 176 D N 4.276 124.828 120.400 0.252 0.000 2.365 176 D HA 0.088 4.726 4.640 -0.002 0.000 0.237 176 D C 0.944 177.345 176.300 0.168 0.000 1.190 176 D CA -0.306 53.790 54.000 0.160 0.000 0.867 176 D CB 0.451 41.342 40.800 0.153 0.000 1.050 176 D HN 0.611 nan 8.370 nan 0.000 0.491 177 I N 0.468 121.042 120.570 0.007 0.000 3.334 177 I HA -0.015 4.154 4.170 -0.002 0.000 0.282 177 I C 1.033 177.237 176.117 0.145 0.000 1.313 177 I CA 0.274 61.507 61.300 -0.111 0.000 1.396 177 I CB -0.035 37.815 38.000 -0.250 0.000 1.054 177 I HN 0.054 nan 8.210 nan 0.000 0.495 178 K N 0.706 121.205 120.400 0.165 0.000 2.323 178 K HA 0.108 4.427 4.320 -0.002 0.000 0.197 178 K C 0.289 177.021 176.600 0.220 0.000 1.043 178 K CA 0.419 56.808 56.287 0.171 0.000 0.997 178 K CB -0.101 32.471 32.500 0.121 0.000 0.807 178 K HN 0.322 nan 8.250 nan 0.000 0.497 179 D N 1.595 122.162 120.400 0.279 0.000 2.428 179 D HA 0.137 4.776 4.640 -0.002 0.000 0.221 179 D C -1.149 175.395 176.300 0.407 0.000 1.123 179 D CA -0.234 53.956 54.000 0.317 0.000 0.869 179 D CB 0.623 41.614 40.800 0.318 0.000 1.032 179 D HN -0.302 nan 8.370 nan 0.000 0.506 180 V N 2.752 122.807 119.914 0.234 0.000 2.448 180 V HA 0.561 4.680 4.120 -0.002 0.000 0.295 180 V C 1.022 176.963 176.094 -0.255 0.000 1.025 180 V CA -0.877 61.436 62.300 0.021 0.000 0.859 180 V CB 1.973 33.820 31.823 0.041 0.000 0.988 180 V HN 0.594 nan 8.190 nan 0.000 0.431 181 G N 2.478 110.766 108.800 -0.853 0.000 4.699 181 G HA2 0.385 4.344 3.960 -0.002 0.000 0.308 181 G HA3 0.385 4.344 3.960 -0.002 0.000 0.308 181 G C 0.580 175.201 174.900 -0.465 0.000 1.399 181 G CA 0.392 44.845 45.100 -1.077 0.000 1.221 181 G HN 0.858 nan 8.290 nan 0.000 0.596 182 V N -2.370 117.456 119.914 -0.146 0.000 3.643 182 V HA 0.237 4.355 4.120 -0.002 0.000 0.280 182 V C 1.164 177.262 176.094 0.007 0.000 1.351 182 V CA 1.196 63.526 62.300 0.050 0.000 1.073 182 V CB 0.861 32.793 31.823 0.182 0.000 0.863 182 V HN 0.253 nan 8.190 nan 0.000 0.436 183 D N 1.778 122.162 120.400 -0.027 0.000 2.369 183 D HA 0.068 4.707 4.640 -0.002 0.000 0.211 183 D C 0.826 177.122 176.300 -0.007 0.000 1.077 183 D CA 0.173 54.170 54.000 -0.004 0.000 0.842 183 D CB -0.111 40.695 40.800 0.010 0.000 0.947 183 D HN 0.746 nan 8.370 nan 0.000 0.509 184 N N -0.055 118.628 118.700 -0.029 0.000 2.317 184 N HA 0.158 4.896 4.740 -0.002 0.000 0.245 184 N C 1.275 176.791 175.510 0.010 0.000 1.294 184 N CA 0.316 53.367 53.050 0.000 0.000 0.924 184 N CB 0.329 38.826 38.487 0.016 0.000 1.186 184 N HN -0.073 nan 8.380 nan 0.000 0.495 185 A N -0.059 122.778 122.820 0.027 0.000 1.858 185 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 185 A C 2.102 179.705 177.584 0.032 0.000 1.190 185 A CA 2.032 54.088 52.037 0.031 0.000 0.617 185 A CB -1.789 17.232 19.000 0.035 0.000 0.827 185 A HN 0.829 nan 8.150 nan 0.000 0.443 186 G N -0.492 108.327 108.800 0.031 0.000 2.469 186 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.219 186 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.219 186 G C 1.763 176.661 174.900 -0.003 0.000 1.150 186 G CA 1.750 46.869 45.100 0.032 0.000 0.763 186 G HN 0.862 nan 8.290 nan 0.000 0.561 187 A N 0.795 123.583 122.820 -0.053 0.000 1.902 187 A HA -0.020 4.298 4.320 -0.002 0.000 0.217 187 A C 2.318 179.859 177.584 -0.072 0.000 1.181 187 A CA 2.048 54.016 52.037 -0.115 0.000 0.623 187 A CB -0.388 18.548 19.000 -0.107 0.000 0.818 187 A HN 0.398 nan 8.150 nan 0.000 0.443 188 K N -0.202 120.186 120.400 -0.021 0.000 2.032 188 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 188 K C 2.362 178.973 176.600 0.018 0.000 1.048 188 K CA 1.201 57.489 56.287 0.001 0.000 0.927 188 K CB -0.430 32.082 32.500 0.019 0.000 0.712 188 K HN 0.443 nan 8.250 nan 0.000 0.441 189 A N 1.438 124.299 122.820 0.067 0.000 1.859 189 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 189 A C 2.471 180.096 177.584 0.070 0.000 1.198 189 A CA 2.324 54.470 52.037 0.182 0.000 0.629 189 A CB -1.636 17.550 19.000 0.311 0.000 0.830 189 A HN 0.458 nan 8.150 nan 0.000 0.446 190 G N -0.461 108.244 108.800 -0.159 0.000 2.491 190 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 190 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 190 G C 1.501 176.169 174.900 -0.388 0.000 1.180 190 G CA 1.359 46.066 45.100 -0.654 0.000 0.774 190 G HN 0.565 nan 8.290 nan 0.000 0.562 191 L N 1.082 122.184 121.223 -0.201 0.000 2.079 191 L HA -0.038 4.301 4.340 -0.002 0.000 0.210 191 L C 2.918 179.751 176.870 -0.062 0.000 1.081 191 L CA 2.651 57.426 54.840 -0.108 0.000 0.752 191 L CB -1.038 40.991 42.059 -0.050 0.000 0.896 191 L HN 0.233 nan 8.230 nan 0.000 0.433 192 T N -0.674 113.863 114.554 -0.029 0.000 2.708 192 T HA -0.236 4.113 4.350 -0.002 0.000 0.266 192 T C 1.655 176.368 174.700 0.022 0.000 1.037 192 T CA 1.831 63.940 62.100 0.015 0.000 1.146 192 T CB -0.654 68.251 68.868 0.061 0.000 0.865 192 T HN 0.378 nan 8.240 nan 0.000 0.435 193 F N 1.614 121.493 119.950 -0.119 0.000 2.091 193 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 193 F C 2.031 177.778 175.800 -0.088 0.000 1.103 193 F CA 1.035 58.977 58.000 -0.096 0.000 1.228 193 F CB -0.533 38.299 39.000 -0.280 0.000 0.984 193 F HN 0.037 nan 8.300 nan 0.000 0.477 194 L N 0.054 121.274 121.223 -0.005 0.000 1.970 194 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 194 L C 2.339 179.192 176.870 -0.028 0.000 1.071 194 L CA 1.898 56.737 54.840 -0.002 0.000 0.751 194 L CB -1.196 40.854 42.059 -0.014 0.000 0.889 194 L HN 0.049 nan 8.230 nan 0.000 0.432 195 V N 0.314 120.207 119.914 -0.034 0.000 2.370 195 V HA -0.364 3.754 4.120 -0.002 0.000 0.252 195 V C 2.292 178.355 176.094 -0.051 0.000 1.068 195 V CA 2.109 64.390 62.300 -0.032 0.000 1.061 195 V CB -0.912 30.897 31.823 -0.023 0.000 0.656 195 V HN 0.545 nan 8.190 nan 0.000 0.455 196 D N -0.278 120.065 120.400 -0.094 0.000 2.149 196 D HA -0.078 4.561 4.640 -0.002 0.000 0.201 196 D C 2.158 178.402 176.300 -0.093 0.000 0.972 196 D CA 1.022 54.954 54.000 -0.114 0.000 0.835 196 D CB -0.107 40.586 40.800 -0.179 0.000 0.966 196 D HN 0.370 nan 8.370 nan 0.000 0.476 197 L N 0.378 121.540 121.223 -0.102 0.000 2.012 197 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 197 L C 2.373 179.274 176.870 0.052 0.000 1.073 197 L CA 0.767 55.639 54.840 0.052 0.000 0.748 197 L CB -0.381 41.741 42.059 0.104 0.000 0.891 197 L HN -0.015 nan 8.230 nan 0.000 0.431 198 I N -0.152 120.424 120.570 0.010 0.000 2.142 198 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 198 I C 2.560 178.651 176.117 -0.044 0.000 1.078 198 I CA 1.423 62.716 61.300 -0.012 0.000 1.343 198 I CB -0.509 37.478 38.000 -0.021 0.000 1.046 198 I HN 0.089 nan 8.210 nan 0.000 0.405 199 K N 1.070 121.441 120.400 -0.049 0.000 2.034 199 K HA -0.197 4.122 4.320 -0.002 0.000 0.214 199 K C 1.023 177.566 176.600 -0.096 0.000 1.051 199 K CA 1.982 58.233 56.287 -0.060 0.000 0.931 199 K CB -0.387 32.081 32.500 -0.052 0.000 0.715 199 K HN 0.401 nan 8.250 nan 0.000 0.446 200 N N 0.897 119.515 118.700 -0.137 0.000 2.410 200 N HA 0.062 4.800 4.740 -0.002 0.000 0.231 200 N C -1.054 174.175 175.510 -0.470 0.000 1.172 200 N CA 0.039 52.922 53.050 -0.278 0.000 0.849 200 N CB 0.275 38.587 38.487 -0.292 0.000 1.116 200 N HN 0.117 nan 8.380 nan 0.000 0.485 201 K N 0.154 120.409 120.400 -0.242 0.000 3.177 201 K HA -0.255 4.064 4.320 -0.002 0.000 0.266 201 K C -0.401 176.093 176.600 -0.176 0.000 0.937 201 K CA 0.455 56.637 56.287 -0.176 0.000 0.702 201 K CB -1.111 31.303 32.500 -0.143 0.000 1.365 201 K HN 0.589 nan 8.250 nan 0.000 0.466 202 H N -1.213 117.861 119.070 0.006 0.000 2.652 202 H HA 0.321 4.876 4.556 -0.002 0.000 0.274 202 H C 0.383 175.738 175.328 0.045 0.000 1.021 202 H CA 0.322 56.388 56.048 0.029 0.000 1.187 202 H CB 0.529 30.312 29.762 0.035 0.000 1.505 202 H HN 0.379 nan 8.280 nan 0.000 0.530 203 M N 0.363 120.033 119.600 0.117 0.000 2.523 203 M HA 0.208 4.687 4.480 -0.002 0.000 0.287 203 M C -1.735 174.570 176.300 0.009 0.000 1.160 203 M CA -0.565 54.777 55.300 0.071 0.000 0.902 203 M CB 2.120 34.779 32.600 0.100 0.000 1.752 203 M HN -0.184 nan 8.290 nan 0.000 0.504 204 N N 1.352 120.041 118.700 -0.020 0.000 2.426 204 N HA 0.560 5.299 4.740 -0.002 0.000 0.275 204 N C 0.541 176.015 175.510 -0.061 0.000 1.019 204 N CA 0.448 53.477 53.050 -0.036 0.000 0.941 204 N CB 1.865 40.332 38.487 -0.033 0.000 1.123 204 N HN 0.698 nan 8.380 nan 0.000 0.486 205 A N 2.149 124.939 122.820 -0.050 0.000 1.978 205 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 205 A C 1.223 178.770 177.584 -0.060 0.000 1.170 205 A CA 1.609 53.613 52.037 -0.055 0.000 0.636 205 A CB -0.271 18.706 19.000 -0.039 0.000 0.810 205 A HN 0.815 nan 8.150 nan 0.000 0.448 206 D N -0.846 119.523 120.400 -0.051 0.000 2.325 206 D HA 0.019 4.658 4.640 -0.002 0.000 0.225 206 D C -0.196 176.071 176.300 -0.056 0.000 1.096 206 D CA 0.235 54.207 54.000 -0.046 0.000 0.844 206 D CB -0.851 39.929 40.800 -0.032 0.000 0.925 206 D HN 0.157 nan 8.370 nan 0.000 0.513 207 T N 2.221 116.726 114.554 -0.082 0.000 2.834 207 T HA 0.266 4.615 4.350 -0.002 0.000 0.298 207 T C -0.028 174.605 174.700 -0.111 0.000 0.966 207 T CA -0.195 61.848 62.100 -0.096 0.000 1.141 207 T CB 1.031 69.819 68.868 -0.132 0.000 0.905 207 T HN 0.351 nan 8.240 nan 0.000 0.535 208 D N 1.065 121.419 120.400 -0.076 0.000 2.525 208 D HA 0.180 4.818 4.640 -0.002 0.000 0.249 208 D C 0.981 177.250 176.300 -0.051 0.000 1.072 208 D CA -1.084 52.884 54.000 -0.053 0.000 1.067 208 D CB 0.217 41.016 40.800 -0.001 0.000 1.282 208 D HN 0.343 nan 8.370 nan 0.000 0.587 209 Y N 0.322 120.536 120.300 -0.143 0.000 2.069 209 Y HA -0.297 4.252 4.550 -0.002 0.000 0.278 209 Y C 2.597 178.467 175.900 -0.051 0.000 1.175 209 Y CA 2.855 60.872 58.100 -0.138 0.000 1.134 209 Y CB -0.468 37.940 38.460 -0.087 0.000 0.965 209 Y HN 0.398 nan 8.280 nan 0.000 0.498 210 S N -0.201 115.598 115.700 0.166 0.000 2.348 210 S HA -0.178 4.290 4.470 -0.002 0.000 0.221 210 S C 1.966 176.568 174.600 0.003 0.000 1.033 210 S CA 1.598 59.860 58.200 0.102 0.000 1.010 210 S CB -0.608 62.657 63.200 0.108 0.000 0.891 210 S HN 0.443 nan 8.310 nan 0.000 0.442 211 I N 2.300 122.866 120.570 -0.007 0.000 2.113 211 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 211 I C 2.853 178.952 176.117 -0.031 0.000 1.064 211 I CA 1.820 63.109 61.300 -0.017 0.000 1.320 211 I CB -2.017 35.967 38.000 -0.027 0.000 1.028 211 I HN 0.399 nan 8.210 nan 0.000 0.406 212 A N 0.166 122.943 122.820 -0.071 0.000 1.877 212 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 212 A C 2.395 179.937 177.584 -0.069 0.000 1.186 212 A CA 1.892 53.888 52.037 -0.068 0.000 0.620 212 A CB -0.761 18.168 19.000 -0.118 0.000 0.822 212 A HN 0.557 nan 8.150 nan 0.000 0.443 213 E N -0.099 119.990 120.200 -0.184 0.000 2.058 213 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 213 E C 2.089 178.689 176.600 0.001 0.000 0.997 213 E CA 1.227 57.533 56.400 -0.156 0.000 0.801 213 E CB -0.291 29.263 29.700 -0.242 0.000 0.746 213 E HN 0.522 nan 8.360 nan 0.000 0.450 214 A N 0.974 123.796 122.820 0.003 0.000 1.933 214 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 214 A C 2.359 179.966 177.584 0.038 0.000 1.175 214 A CA 1.711 53.765 52.037 0.028 0.000 0.628 214 A CB -0.694 18.319 19.000 0.021 0.000 0.814 214 A HN 0.432 nan 8.150 nan 0.000 0.444 215 A N -1.169 121.677 122.820 0.044 0.000 1.873 215 A HA -0.001 4.317 4.320 -0.002 0.000 0.215 215 A C 2.056 179.678 177.584 0.063 0.000 1.186 215 A CA 1.511 53.575 52.037 0.045 0.000 0.616 215 A CB -0.725 18.304 19.000 0.049 0.000 0.823 215 A HN 0.641 nan 8.150 nan 0.000 0.442 216 F N 1.455 121.389 119.950 -0.028 0.000 2.134 216 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 216 F C 1.710 177.492 175.800 -0.030 0.000 1.097 216 F CA 1.949 59.936 58.000 -0.023 0.000 1.264 216 F CB -0.175 38.805 39.000 -0.033 0.000 1.001 216 F HN 0.202 nan 8.300 nan 0.000 0.479 217 N N 0.407 119.213 118.700 0.177 0.000 2.512 217 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 217 N C 1.233 176.730 175.510 -0.021 0.000 1.073 217 N CA 0.836 53.934 53.050 0.080 0.000 0.911 217 N CB -0.237 38.309 38.487 0.098 0.000 0.964 217 N HN 0.403 nan 8.380 nan 0.000 0.447 218 K N -0.606 119.770 120.400 -0.039 0.000 2.367 218 K HA 0.172 4.491 4.320 -0.002 0.000 0.194 218 K C 0.462 177.007 176.600 -0.092 0.000 1.027 218 K CA 0.204 56.463 56.287 -0.047 0.000 1.075 218 K CB 0.548 33.035 32.500 -0.022 0.000 0.845 218 K HN 0.102 nan 8.250 nan 0.000 0.529 219 G N 2.524 111.218 108.800 -0.177 0.000 2.225 219 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.264 219 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.264 219 G C 0.200 175.015 174.900 -0.143 0.000 1.060 219 G CA 0.431 45.393 45.100 -0.229 0.000 0.833 219 G HN 0.474 nan 8.290 nan 0.000 0.498 220 E N -1.182 118.956 120.200 -0.103 0.000 2.431 220 E HA 0.147 4.496 4.350 -0.002 0.000 0.200 220 E C 0.990 177.575 176.600 -0.024 0.000 0.995 220 E CA 0.725 57.097 56.400 -0.047 0.000 0.915 220 E CB 0.783 30.471 29.700 -0.019 0.000 0.930 220 E HN 0.329 nan 8.360 nan 0.000 0.496 221 T N -0.897 113.639 114.554 -0.030 0.000 2.876 221 T HA 0.477 4.825 4.350 -0.002 0.000 0.289 221 T C 0.435 175.149 174.700 0.023 0.000 1.014 221 T CA -0.179 61.945 62.100 0.040 0.000 0.986 221 T CB 1.697 70.637 68.868 0.121 0.000 1.021 221 T HN 0.002 nan 8.240 nan 0.000 0.458 222 A N 4.595 127.459 122.820 0.073 0.000 1.968 222 A HA 0.340 4.658 4.320 -0.002 0.000 0.217 222 A C 0.839 178.599 177.584 0.293 0.000 1.169 222 A CA 0.969 53.068 52.037 0.103 0.000 0.638 222 A CB -0.277 18.776 19.000 0.087 0.000 0.812 222 A HN 0.764 nan 8.150 nan 0.000 0.446 223 M N -2.679 117.120 119.600 0.333 0.000 2.618 223 M HA 0.538 5.017 4.480 -0.002 0.000 0.281 223 M C -0.605 175.872 176.300 0.294 0.000 1.267 223 M CA -0.325 55.196 55.300 0.369 0.000 0.845 223 M CB 2.472 35.169 32.600 0.161 0.000 1.732 223 M HN 0.023 nan 8.290 nan 0.000 0.461 224 T N 0.653 115.248 114.554 0.068 0.000 2.821 224 T HA 0.750 5.099 4.350 -0.002 0.000 0.306 224 T C -2.089 172.568 174.700 -0.073 0.000 1.313 224 T CA -0.564 61.525 62.100 -0.018 0.000 1.012 224 T CB 1.423 70.144 68.868 -0.246 0.000 1.298 224 T HN 0.586 nan 8.240 nan 0.000 0.502 225 I N 3.797 124.375 120.570 0.015 0.000 2.410 225 I HA 0.544 4.713 4.170 -0.002 0.000 0.286 225 I C -0.063 176.177 176.117 0.205 0.000 1.009 225 I CA -0.709 60.607 61.300 0.026 0.000 1.111 225 I CB 1.591 39.530 38.000 -0.102 0.000 1.262 225 I HN 0.489 nan 8.210 nan 0.000 0.443 226 N N 2.964 121.734 118.700 0.116 0.000 3.277 226 N HA 0.563 5.301 4.740 -0.002 0.000 0.278 226 N C -0.916 174.485 175.510 -0.182 0.000 1.544 226 N CA -0.387 52.756 53.050 0.155 0.000 0.869 226 N CB 2.440 40.934 38.487 0.012 0.000 1.584 226 N HN 0.626 nan 8.380 nan 0.000 0.564 227 G N 0.047 108.370 108.800 -0.795 0.000 2.552 227 G HA2 0.486 4.445 3.960 -0.002 0.000 0.324 227 G HA3 0.486 4.445 3.960 -0.002 0.000 0.324 227 G C -1.906 171.987 174.900 -1.680 0.000 1.217 227 G CA -1.148 43.068 45.100 -1.473 0.000 0.989 227 G HN 0.289 nan 8.290 nan 0.000 0.490 228 P HA -0.199 nan 4.420 nan 0.000 0.217 228 P C 1.560 177.917 177.300 -1.571 0.000 1.158 228 P CA 2.322 64.131 63.100 -2.153 0.000 0.887 228 P CB -0.098 30.901 31.700 -1.169 0.000 0.792 229 W N 0.164 121.108 121.300 -0.594 0.000 2.321 229 W HA -0.149 4.510 4.660 -0.002 0.000 0.285 229 W C 1.936 178.302 176.519 -0.254 0.000 1.213 229 W CA 1.216 58.361 57.345 -0.334 0.000 1.205 229 W CB -2.068 27.272 29.460 -0.200 0.000 1.134 229 W HN -0.101 nan 8.180 nan 0.000 0.549 230 A N 0.124 122.576 122.820 -0.614 0.000 2.067 230 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 230 A C 1.640 179.156 177.584 -0.112 0.000 1.156 230 A CA 1.094 52.998 52.037 -0.221 0.000 0.683 230 A CB -1.256 17.572 19.000 -0.286 0.000 0.808 230 A HN 0.434 nan 8.150 nan 0.000 0.455 231 W N 0.928 122.124 121.300 -0.173 0.000 2.342 231 W HA -0.115 4.544 4.660 -0.001 0.000 0.297 231 W C 2.421 178.878 176.519 -0.103 0.000 1.213 231 W CA 0.718 57.954 57.345 -0.182 0.000 1.251 231 W CB -1.696 27.759 29.460 -0.009 0.000 1.136 231 W HN 0.333 nan 8.180 nan 0.000 0.526 232 S N 1.047 116.841 115.700 0.156 0.000 2.368 232 S HA -0.248 4.221 4.470 -0.002 0.000 0.226 232 S C 1.642 176.285 174.600 0.072 0.000 1.044 232 S CA 1.959 60.226 58.200 0.111 0.000 1.062 232 S CB -0.675 62.565 63.200 0.067 0.000 0.931 232 S HN 0.253 nan 8.310 nan 0.000 0.440 233 N N 1.415 120.145 118.700 0.050 0.000 2.223 233 N HA 0.026 4.765 4.740 -0.002 0.000 0.185 233 N C 1.583 177.106 175.510 0.022 0.000 1.016 233 N CA 0.892 53.966 53.050 0.041 0.000 0.863 233 N CB -0.498 38.020 38.487 0.052 0.000 0.983 233 N HN 0.462 nan 8.380 nan 0.000 0.429 234 I N 0.591 121.139 120.570 -0.037 0.000 2.353 234 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 234 I C 1.447 177.566 176.117 0.003 0.000 1.119 234 I CA 0.872 62.106 61.300 -0.111 0.000 1.417 234 I CB -0.247 37.426 38.000 -0.546 0.000 1.078 234 I HN -0.026 nan 8.210 nan 0.000 0.421 235 D N 1.108 121.555 120.400 0.079 0.000 2.087 235 D HA -0.157 4.482 4.640 -0.002 0.000 0.192 235 D C 2.213 178.576 176.300 0.105 0.000 0.993 235 D CA 1.966 56.068 54.000 0.170 0.000 0.828 235 D CB -0.556 40.344 40.800 0.167 0.000 0.968 235 D HN 0.250 nan 8.370 nan 0.000 0.448 236 T N 0.684 115.283 114.554 0.075 0.000 2.685 236 T HA -0.177 4.171 4.350 -0.002 0.000 0.268 236 T C 1.936 176.664 174.700 0.048 0.000 1.034 236 T CA 1.872 64.005 62.100 0.055 0.000 1.149 236 T CB -0.375 68.520 68.868 0.045 0.000 0.860 236 T HN 0.220 nan 8.240 nan 0.000 0.449 237 S N 0.300 116.029 115.700 0.048 0.000 2.607 237 S HA 0.060 4.529 4.470 -0.002 0.000 0.224 237 S C 0.958 175.582 174.600 0.039 0.000 0.969 237 S CA 0.408 58.630 58.200 0.038 0.000 0.927 237 S CB -0.319 62.902 63.200 0.035 0.000 0.772 237 S HN 0.272 nan 8.310 nan 0.000 0.533 238 K N -0.294 120.141 120.400 0.058 0.000 3.185 238 K HA -0.112 4.206 4.320 -0.002 0.000 0.298 238 K C -0.283 176.350 176.600 0.055 0.000 1.178 238 K CA 0.814 57.134 56.287 0.055 0.000 0.882 238 K CB -2.655 29.862 32.500 0.029 0.000 1.218 238 K HN 0.462 nan 8.250 nan 0.000 0.454 239 V N 1.297 121.255 119.914 0.074 0.000 2.637 239 V HA 0.048 4.167 4.120 -0.002 0.000 0.296 239 V C 0.812 176.995 176.094 0.148 0.000 1.046 239 V CA -0.424 61.908 62.300 0.055 0.000 1.066 239 V CB 1.245 33.066 31.823 -0.003 0.000 0.968 239 V HN 0.299 nan 8.190 nan 0.000 0.483 240 N N 4.572 123.303 118.700 0.051 0.000 2.508 240 N HA 0.201 4.939 4.740 -0.002 0.000 0.253 240 N C -0.752 174.761 175.510 0.006 0.000 1.145 240 N CA -0.338 52.717 53.050 0.007 0.000 0.973 240 N CB -0.082 38.377 38.487 -0.048 0.000 1.305 240 N HN 0.576 nan 8.380 nan 0.000 0.506 241 Y N 0.552 120.785 120.300 -0.113 0.000 2.534 241 Y HA 0.903 5.452 4.550 -0.002 0.000 0.329 241 Y C 0.421 176.088 175.900 -0.389 0.000 1.154 241 Y CA -1.571 56.425 58.100 -0.173 0.000 1.192 241 Y CB 0.768 39.261 38.460 0.055 0.000 1.275 241 Y HN 0.227 nan 8.280 nan 0.000 0.491 242 G N 0.178 108.580 108.800 -0.663 0.000 2.574 242 G HA2 0.599 4.558 3.960 -0.002 0.000 0.299 242 G HA3 0.599 4.558 3.960 -0.002 0.000 0.299 242 G C -2.176 172.509 174.900 -0.358 0.000 1.298 242 G CA -1.145 43.490 45.100 -0.775 0.000 0.952 242 G HN 0.690 nan 8.290 nan 0.000 0.477 243 V N 0.464 120.292 119.914 -0.143 0.000 2.483 243 V HA 0.776 4.895 4.120 -0.002 0.000 0.297 243 V C 0.171 176.304 176.094 0.064 0.000 1.027 243 V CA -0.426 61.862 62.300 -0.020 0.000 0.855 243 V CB 1.177 32.874 31.823 -0.210 0.000 0.995 243 V HN 1.007 nan 8.190 nan 0.000 0.424 244 T N 2.477 117.104 114.554 0.122 0.000 2.654 244 T HA 0.587 4.936 4.350 -0.002 0.000 0.289 244 T C -0.621 174.084 174.700 0.008 0.000 1.062 244 T CA -0.102 62.031 62.100 0.055 0.000 1.041 244 T CB 1.868 70.763 68.868 0.046 0.000 1.417 244 T HN 0.845 nan 8.240 nan 0.000 0.510 245 V N 1.879 121.779 119.914 -0.023 0.000 2.763 245 V HA 0.433 4.551 4.120 -0.002 0.000 0.306 245 V C 0.468 176.524 176.094 -0.064 0.000 1.059 245 V CA -0.477 61.803 62.300 -0.033 0.000 1.138 245 V CB -0.617 31.184 31.823 -0.037 0.000 0.940 245 V HN 0.726 nan 8.190 nan 0.000 0.489 246 L N 6.193 127.387 121.223 -0.049 0.000 2.461 246 L HA 0.307 4.646 4.340 -0.002 0.000 0.272 246 L C -1.443 175.360 176.870 -0.112 0.000 1.197 246 L CA -1.389 53.399 54.840 -0.087 0.000 0.836 246 L CB 0.214 42.273 42.059 -0.001 0.000 1.105 246 L HN 0.576 nan 8.230 nan 0.000 0.477 247 P HA 0.020 nan 4.420 nan 0.000 0.272 247 P C -0.489 176.816 177.300 0.010 0.000 1.248 247 P CA -0.310 62.628 63.100 -0.270 0.000 0.799 247 P CB 0.350 31.652 31.700 -0.664 0.000 0.997 248 T N -2.544 112.059 114.554 0.080 0.000 2.944 248 T HA 0.618 4.967 4.350 -0.002 0.000 0.284 248 T C -0.984 173.908 174.700 0.320 0.000 1.010 248 T CA -0.605 61.599 62.100 0.175 0.000 1.025 248 T CB 0.872 69.769 68.868 0.050 0.000 1.079 248 T HN 0.299 nan 8.240 nan 0.000 0.516 249 F N 1.370 121.334 119.950 0.024 0.000 2.539 249 F HA 0.533 5.059 4.527 -0.002 0.000 0.318 249 F C 0.492 176.216 175.800 -0.126 0.000 1.135 249 F CA -1.239 56.680 58.000 -0.136 0.000 0.915 249 F CB 1.429 40.240 39.000 -0.316 0.000 1.176 249 F HN 0.921 nan 8.300 nan 0.000 0.440 250 K N 4.497 124.419 120.400 -0.796 0.000 3.035 250 K HA -0.218 4.101 4.320 -0.002 0.000 0.262 250 K C 0.969 177.396 176.600 -0.288 0.000 1.024 250 K CA 0.942 56.856 56.287 -0.621 0.000 0.748 250 K CB -1.558 30.448 32.500 -0.823 0.000 1.247 250 K HN 1.440 nan 8.250 nan 0.000 0.482 251 G N -0.577 108.117 108.800 -0.178 0.000 2.189 251 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.267 251 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.267 251 G C 0.014 174.878 174.900 -0.061 0.000 0.975 251 G CA 0.815 45.858 45.100 -0.095 0.000 0.644 251 G HN 0.368 nan 8.290 nan 0.000 0.537 252 Q N 0.432 120.197 119.800 -0.058 0.000 2.227 252 Q HA 0.479 4.818 4.340 -0.002 0.000 0.245 252 Q C -2.560 173.457 176.000 0.028 0.000 0.926 252 Q CA -1.863 53.930 55.803 -0.017 0.000 0.895 252 Q CB 1.363 30.092 28.738 -0.015 0.000 1.230 252 Q HN 0.217 nan 8.270 nan 0.000 0.450 253 P HA 0.124 nan 4.420 nan 0.000 0.277 253 P C -0.714 176.613 177.300 0.045 0.000 1.240 253 P CA -0.207 62.913 63.100 0.032 0.000 0.798 253 P CB 0.716 32.422 31.700 0.010 0.000 0.979 254 S N 1.888 117.634 115.700 0.076 0.000 2.505 254 S HA 0.185 4.654 4.470 -0.002 0.000 0.276 254 S C 0.106 174.712 174.600 0.010 0.000 1.274 254 S CA -0.171 58.067 58.200 0.064 0.000 1.053 254 S CB -0.194 63.107 63.200 0.167 0.000 0.919 254 S HN 0.192 nan 8.310 nan 0.000 0.490 255 K N 4.673 125.042 120.400 -0.052 0.000 2.229 255 K HA 0.269 4.587 4.320 -0.002 0.000 0.247 255 K C -2.417 174.174 176.600 -0.015 0.000 1.117 255 K CA -2.012 54.245 56.287 -0.049 0.000 1.036 255 K CB 0.264 32.704 32.500 -0.101 0.000 1.654 255 K HN 0.357 nan 8.250 nan 0.000 0.405 256 P HA 0.022 nan 4.420 nan 0.000 0.275 256 P C -0.546 176.895 177.300 0.235 0.000 1.227 256 P CA -0.375 62.792 63.100 0.112 0.000 0.781 256 P CB 0.579 32.303 31.700 0.041 0.000 0.906 257 F N 2.486 122.623 119.950 0.312 0.000 2.495 257 F HA 0.063 4.589 4.527 -0.002 0.000 0.365 257 F C 0.669 176.645 175.800 0.294 0.000 1.090 257 F CA -0.010 58.194 58.000 0.340 0.000 1.235 257 F CB 0.417 39.668 39.000 0.417 0.000 1.119 257 F HN 0.036 nan 8.300 nan 0.000 0.562 258 V N 4.102 124.354 119.914 0.562 0.000 2.509 258 V HA 0.664 4.783 4.120 -0.002 0.000 0.284 258 V C 0.512 176.890 176.094 0.472 0.000 1.047 258 V CA -0.545 62.009 62.300 0.424 0.000 0.952 258 V CB 1.171 33.190 31.823 0.326 0.000 0.988 258 V HN 0.873 nan 8.190 nan 0.000 0.469 259 G N 2.589 111.637 108.800 0.415 0.000 2.481 259 G HA2 0.620 4.579 3.960 -0.002 0.000 0.315 259 G HA3 0.620 4.579 3.960 -0.002 0.000 0.315 259 G C -1.408 173.688 174.900 0.326 0.000 1.231 259 G CA -0.528 44.812 45.100 0.401 0.000 0.968 259 G HN 0.530 nan 8.290 nan 0.000 0.482 260 V N 2.447 122.637 119.914 0.460 0.000 2.350 260 V HA 0.237 4.355 4.120 -0.002 0.000 0.285 260 V C -0.145 176.008 176.094 0.097 0.000 1.014 260 V CA -0.760 61.632 62.300 0.152 0.000 0.831 260 V CB 1.208 32.950 31.823 -0.134 0.000 1.000 260 V HN 0.693 nan 8.190 nan 0.000 0.433 261 L N 6.212 127.454 121.223 0.033 0.000 2.500 261 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 261 L C 0.334 177.197 176.870 -0.011 0.000 1.149 261 L CA 1.129 55.981 54.840 0.021 0.000 0.897 261 L CB 0.300 42.394 42.059 0.058 0.000 1.178 261 L HN 0.725 nan 8.230 nan 0.000 0.473 262 S N 3.570 119.222 115.700 -0.080 0.000 2.599 262 S HA 0.922 5.391 4.470 -0.002 0.000 0.294 262 S C -0.712 173.729 174.600 -0.266 0.000 1.094 262 S CA -0.419 57.616 58.200 -0.274 0.000 0.931 262 S CB 1.852 64.667 63.200 -0.641 0.000 1.093 262 S HN 0.897 nan 8.310 nan 0.000 0.488 263 A N 1.097 123.708 122.820 -0.348 0.000 2.332 263 A HA 0.783 5.101 4.320 -0.002 0.000 0.300 263 A C 0.090 177.646 177.584 -0.048 0.000 1.153 263 A CA -0.606 51.124 52.037 -0.512 0.000 0.764 263 A CB 0.604 18.937 19.000 -1.112 0.000 1.174 263 A HN 0.934 nan 8.150 nan 0.000 0.467 264 G N 0.912 109.851 108.800 0.232 0.000 2.417 264 G HA2 0.564 4.523 3.960 -0.002 0.000 0.334 264 G HA3 0.564 4.523 3.960 -0.002 0.000 0.334 264 G C -0.867 174.090 174.900 0.095 0.000 1.150 264 G CA -0.484 44.795 45.100 0.298 0.000 0.923 264 G HN 0.486 nan 8.290 nan 0.000 0.485 265 I N 1.677 122.324 120.570 0.128 0.000 2.315 265 I HA 0.153 4.322 4.170 -0.002 0.000 0.291 265 I C 0.494 176.658 176.117 0.079 0.000 1.006 265 I CA -1.214 60.132 61.300 0.077 0.000 1.265 265 I CB 1.229 39.289 38.000 0.100 0.000 1.387 265 I HN 0.361 nan 8.210 nan 0.000 0.475 266 N N 4.894 123.627 118.700 0.055 0.000 2.359 266 N HA -0.043 4.696 4.740 -0.002 0.000 0.261 266 N C 1.115 176.651 175.510 0.044 0.000 1.267 266 N CA 0.617 53.723 53.050 0.093 0.000 0.864 266 N CB 1.079 39.584 38.487 0.030 0.000 1.063 266 N HN 0.770 nan 8.380 nan 0.000 0.474 267 A N 4.207 127.053 122.820 0.043 0.000 1.986 267 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 267 A C 1.892 179.469 177.584 -0.010 0.000 1.171 267 A CA 2.100 54.148 52.037 0.019 0.000 0.640 267 A CB -0.502 18.502 19.000 0.006 0.000 0.811 267 A HN 0.775 nan 8.150 nan 0.000 0.451 268 A N -1.004 121.793 122.820 -0.039 0.000 2.195 268 A HA 0.359 4.678 4.320 -0.002 0.000 0.210 268 A C 1.398 178.955 177.584 -0.045 0.000 1.165 268 A CA 0.758 52.764 52.037 -0.051 0.000 0.806 268 A CB -0.503 18.448 19.000 -0.082 0.000 0.847 268 A HN 0.519 nan 8.150 nan 0.000 0.482 269 S N 1.203 116.879 115.700 -0.039 0.000 2.552 269 S HA 0.170 4.638 4.470 -0.002 0.000 0.289 269 S C -1.157 173.429 174.600 -0.024 0.000 1.304 269 S CA -0.433 57.743 58.200 -0.040 0.000 1.063 269 S CB 0.738 63.916 63.200 -0.037 0.000 0.848 269 S HN 0.337 nan 8.310 nan 0.000 0.499 270 P HA 0.157 nan 4.420 nan 0.000 0.261 270 P C -0.307 176.989 177.300 -0.006 0.000 1.268 270 P CA 0.120 63.212 63.100 -0.014 0.000 0.833 270 P CB 0.095 31.784 31.700 -0.018 0.000 1.231 271 N N 0.536 119.231 118.700 -0.008 0.000 2.389 271 N HA 0.119 4.858 4.740 -0.002 0.000 0.260 271 N C 1.019 176.535 175.510 0.010 0.000 1.191 271 N CA -0.239 52.812 53.050 0.003 0.000 0.885 271 N CB 0.490 38.974 38.487 -0.005 0.000 1.162 271 N HN 0.196 nan 8.380 nan 0.000 0.512 272 K N 0.875 121.283 120.400 0.014 0.000 2.074 272 K HA -0.208 4.110 4.320 -0.002 0.000 0.209 272 K C 1.607 178.229 176.600 0.036 0.000 1.048 272 K CA 1.324 57.627 56.287 0.027 0.000 0.926 272 K CB 0.209 32.729 32.500 0.032 0.000 0.713 272 K HN 0.053 nan 8.250 nan 0.000 0.444 273 E N 1.386 121.609 120.200 0.038 0.000 2.051 273 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 273 E C 1.888 178.526 176.600 0.064 0.000 0.991 273 E CA 1.160 57.588 56.400 0.047 0.000 0.799 273 E CB -0.239 29.488 29.700 0.045 0.000 0.748 273 E HN 0.203 nan 8.360 nan 0.000 0.449 274 L N -0.128 121.142 121.223 0.077 0.000 2.012 274 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 274 L C 2.524 179.435 176.870 0.068 0.000 1.073 274 L CA 1.159 56.081 54.840 0.138 0.000 0.748 274 L CB -0.818 41.328 42.059 0.146 0.000 0.891 274 L HN 0.190 nan 8.230 nan 0.000 0.431 275 A N 1.659 124.485 122.820 0.010 0.000 1.869 275 A HA -0.314 4.004 4.320 -0.002 0.000 0.218 275 A C 2.312 179.873 177.584 -0.037 0.000 1.203 275 A CA 2.724 54.745 52.037 -0.027 0.000 0.638 275 A CB -0.698 18.294 19.000 -0.013 0.000 0.831 275 A HN 0.586 nan 8.150 nan 0.000 0.450 276 K N -0.262 120.114 120.400 -0.041 0.000 2.148 276 K HA -0.146 4.172 4.320 -0.002 0.000 0.204 276 K C 1.871 178.388 176.600 -0.138 0.000 1.050 276 K CA 1.644 57.843 56.287 -0.148 0.000 0.942 276 K CB -0.286 32.198 32.500 -0.026 0.000 0.724 276 K HN 0.632 nan 8.250 nan 0.000 0.446 277 E N 0.622 120.825 120.200 0.005 0.000 2.077 277 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 277 E C 1.837 178.510 176.600 0.122 0.000 0.989 277 E CA 1.086 57.556 56.400 0.116 0.000 0.800 277 E CB -0.218 29.636 29.700 0.257 0.000 0.746 277 E HN 0.471 nan 8.360 nan 0.000 0.452 278 F N 1.140 120.922 119.950 -0.279 0.000 2.102 278 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 278 F C 1.808 177.479 175.800 -0.214 0.000 1.105 278 F CA 1.353 58.981 58.000 -0.619 0.000 1.239 278 F CB -0.109 38.209 39.000 -1.136 0.000 0.991 278 F HN 0.000 nan 8.300 nan 0.000 0.474 279 L N 0.072 121.111 121.223 -0.306 0.000 2.005 279 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 279 L C 2.471 179.122 176.870 -0.365 0.000 1.072 279 L CA 1.756 56.342 54.840 -0.423 0.000 0.744 279 L CB -0.821 40.900 42.059 -0.565 0.000 0.895 279 L HN 0.172 nan 8.230 nan 0.000 0.433 280 E N -0.007 119.956 120.200 -0.395 0.000 2.072 280 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 280 E C 1.421 178.051 176.600 0.050 0.000 0.982 280 E CA 0.886 57.117 56.400 -0.281 0.000 0.803 280 E CB 0.067 29.368 29.700 -0.665 0.000 0.755 280 E HN 0.458 nan 8.360 nan 0.000 0.453 281 N N -0.972 117.752 118.700 0.041 0.000 2.280 281 N HA 0.028 4.767 4.740 -0.002 0.000 0.192 281 N C 0.360 175.768 175.510 -0.170 0.000 1.109 281 N CA 0.516 53.591 53.050 0.042 0.000 0.855 281 N CB 0.524 39.088 38.487 0.128 0.000 0.974 281 N HN 0.201 nan 8.380 nan 0.000 0.482 282 Y N -0.536 119.645 120.300 -0.200 0.000 2.921 282 Y HA 0.191 4.740 4.550 -0.002 0.000 0.246 282 Y C 1.724 177.412 175.900 -0.352 0.000 1.030 282 Y CA -0.353 57.589 58.100 -0.264 0.000 1.338 282 Y CB -0.407 37.840 38.460 -0.355 0.000 1.493 282 Y HN -0.151 nan 8.280 nan 0.000 0.452 283 L N 0.516 121.483 121.223 -0.427 0.000 1.988 283 L HA 0.018 4.356 4.340 -0.002 0.000 0.207 283 L C 0.937 177.729 176.870 -0.131 0.000 1.071 283 L CA 1.857 56.516 54.840 -0.302 0.000 0.744 283 L CB -0.756 41.105 42.059 -0.329 0.000 0.893 283 L HN 0.165 nan 8.230 nan 0.000 0.433 284 L N 1.392 122.574 121.223 -0.069 0.000 2.803 284 L HA 0.125 4.464 4.340 -0.002 0.000 0.241 284 L C -0.045 176.821 176.870 -0.006 0.000 1.404 284 L CA 0.061 54.913 54.840 0.021 0.000 1.211 284 L CB -1.493 40.684 42.059 0.197 0.000 1.585 284 L HN 0.481 nan 8.230 nan 0.000 0.430 285 T N -6.388 108.119 114.554 -0.079 0.000 2.883 285 T HA 0.297 4.645 4.350 -0.002 0.000 0.296 285 T C 0.474 175.074 174.700 -0.166 0.000 1.117 285 T CA -0.822 61.221 62.100 -0.094 0.000 1.006 285 T CB 1.968 70.768 68.868 -0.113 0.000 1.191 285 T HN 0.028 nan 8.240 nan 0.000 0.508 286 D N 0.568 120.886 120.400 -0.136 0.000 2.092 286 D HA -0.123 4.516 4.640 -0.002 0.000 0.193 286 D C 2.034 178.115 176.300 -0.365 0.000 0.994 286 D CA 1.957 55.816 54.000 -0.236 0.000 0.828 286 D CB -0.066 40.749 40.800 0.026 0.000 0.963 286 D HN 0.922 nan 8.370 nan 0.000 0.450 287 E N 0.411 120.502 120.200 -0.182 0.000 2.153 287 E HA -0.126 4.222 4.350 -0.002 0.000 0.194 287 E C 2.167 178.667 176.600 -0.167 0.000 0.988 287 E CA 1.316 57.630 56.400 -0.143 0.000 0.811 287 E CB -0.520 29.133 29.700 -0.078 0.000 0.746 287 E HN 0.286 nan 8.360 nan 0.000 0.466 288 G N 1.993 110.685 108.800 -0.180 0.000 2.434 288 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.214 288 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.214 288 G C 1.661 176.454 174.900 -0.179 0.000 1.202 288 G CA 0.909 45.923 45.100 -0.144 0.000 0.788 288 G HN 0.180 nan 8.290 nan 0.000 0.539 289 L N 0.380 121.436 121.223 -0.279 0.000 2.079 289 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 289 L C 2.728 179.395 176.870 -0.339 0.000 1.081 289 L CA 1.503 56.174 54.840 -0.282 0.000 0.752 289 L CB -0.445 41.420 42.059 -0.324 0.000 0.896 289 L HN 0.366 nan 8.230 nan 0.000 0.433 290 E N 0.570 120.415 120.200 -0.592 0.000 2.085 290 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 290 E C 2.225 178.789 176.600 -0.060 0.000 0.994 290 E CA 1.373 57.600 56.400 -0.289 0.000 0.801 290 E CB 0.001 29.568 29.700 -0.222 0.000 0.743 290 E HN 0.486 nan 8.360 nan 0.000 0.453 291 A N 0.279 123.054 122.820 -0.074 0.000 1.898 291 A HA -0.116 4.202 4.320 -0.002 0.000 0.216 291 A C 2.373 179.953 177.584 -0.007 0.000 1.181 291 A CA 1.434 53.461 52.037 -0.016 0.000 0.620 291 A CB -0.499 18.498 19.000 -0.004 0.000 0.819 291 A HN 0.223 nan 8.150 nan 0.000 0.442 292 V N 0.607 120.508 119.914 -0.021 0.000 2.379 292 V HA -0.213 3.905 4.120 -0.002 0.000 0.245 292 V C 2.380 178.476 176.094 0.003 0.000 1.044 292 V CA 2.167 64.456 62.300 -0.019 0.000 1.036 292 V CB -1.129 30.679 31.823 -0.026 0.000 0.664 292 V HN 0.709 nan 8.190 nan 0.000 0.453 293 N N 1.215 119.937 118.700 0.037 0.000 2.149 293 N HA -0.229 4.509 4.740 -0.002 0.000 0.188 293 N C 1.815 177.379 175.510 0.091 0.000 1.019 293 N CA 1.786 54.893 53.050 0.095 0.000 0.857 293 N CB -0.249 38.362 38.487 0.207 0.000 0.997 293 N HN 0.687 nan 8.380 nan 0.000 0.426 294 K N -1.035 119.411 120.400 0.076 0.000 2.283 294 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 294 K C 1.325 177.949 176.600 0.041 0.000 1.048 294 K CA 1.443 57.773 56.287 0.072 0.000 0.948 294 K CB -0.040 32.497 32.500 0.063 0.000 0.742 294 K HN 0.122 nan 8.250 nan 0.000 0.458 295 D N 0.893 121.298 120.400 0.008 0.000 2.106 295 D HA -0.000 4.638 4.640 -0.002 0.000 0.203 295 D C -0.205 176.078 176.300 -0.028 0.000 0.977 295 D CA 1.099 55.078 54.000 -0.034 0.000 0.844 295 D CB 0.418 41.163 40.800 -0.091 0.000 1.002 295 D HN 0.096 nan 8.370 nan 0.000 0.461 296 K N -0.103 120.283 120.400 -0.022 0.000 2.581 296 K HA 0.341 4.660 4.320 -0.002 0.000 0.249 296 K C -2.737 173.867 176.600 0.007 0.000 0.966 296 K CA -1.872 54.412 56.287 -0.004 0.000 0.811 296 K CB 2.732 35.221 32.500 -0.017 0.000 1.223 296 K HN -0.097 nan 8.250 nan 0.000 0.438 297 P HA -0.074 nan 4.420 nan 0.000 0.261 297 P C 0.122 177.390 177.300 -0.054 0.000 1.165 297 P CA 0.371 63.450 63.100 -0.036 0.000 0.759 297 P CB 0.523 32.119 31.700 -0.173 0.000 0.772 298 L N 2.014 123.252 121.223 0.025 0.000 2.477 298 L HA 0.201 4.540 4.340 -0.002 0.000 0.220 298 L C 1.647 178.539 176.870 0.037 0.000 1.106 298 L CA 1.003 55.875 54.840 0.053 0.000 0.851 298 L CB -0.688 41.426 42.059 0.092 0.000 0.994 298 L HN 0.755 nan 8.230 nan 0.000 0.462 299 G N 0.269 109.074 108.800 0.009 0.000 2.662 299 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.236 299 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.236 299 G C -0.128 174.841 174.900 0.116 0.000 1.212 299 G CA -0.234 44.889 45.100 0.039 0.000 0.968 299 G HN 0.382 nan 8.290 nan 0.000 0.576 300 A N 0.984 123.871 122.820 0.112 0.000 2.478 300 A HA 0.756 5.075 4.320 -0.002 0.000 0.327 300 A C 0.928 178.583 177.584 0.119 0.000 1.431 300 A CA 0.579 52.682 52.037 0.110 0.000 1.014 300 A CB -0.209 18.847 19.000 0.094 0.000 1.143 300 A HN 2.272 nan 8.150 nan 0.000 0.532 301 V N 0.202 120.205 119.914 0.149 0.000 3.484 301 V HA 0.371 4.489 4.120 -0.002 0.000 0.304 301 V C 1.266 177.457 176.094 0.161 0.000 1.116 301 V CA 0.642 63.037 62.300 0.158 0.000 1.187 301 V CB 0.358 32.324 31.823 0.239 0.000 1.062 301 V HN 1.032 nan 8.190 nan 0.000 0.489 302 A N 2.065 124.938 122.820 0.087 0.000 2.095 302 A HA 0.328 4.647 4.320 -0.002 0.000 0.212 302 A C 1.152 178.760 177.584 0.040 0.000 1.162 302 A CA 0.307 52.373 52.037 0.049 0.000 0.753 302 A CB -0.356 18.534 19.000 -0.184 0.000 0.840 302 A HN 0.998 nan 8.150 nan 0.000 0.468 303 L N 1.338 122.575 121.223 0.023 0.000 2.485 303 L HA 0.174 4.513 4.340 -0.002 0.000 0.279 303 L C 1.076 177.939 176.870 -0.012 0.000 1.124 303 L CA 0.200 55.013 54.840 -0.045 0.000 0.888 303 L CB -0.036 42.023 42.059 0.001 0.000 1.217 303 L HN 0.288 nan 8.230 nan 0.000 0.464 304 K N 1.609 121.859 120.400 -0.250 0.000 2.077 304 K HA -0.275 4.043 4.320 -0.002 0.000 0.213 304 K C 2.016 178.604 176.600 -0.021 0.000 1.051 304 K CA 2.121 58.225 56.287 -0.304 0.000 0.929 304 K CB -0.285 31.923 32.500 -0.487 0.000 0.715 304 K HN 0.913 nan 8.250 nan 0.000 0.451 305 S N 0.363 116.053 115.700 -0.015 0.000 2.359 305 S HA -0.239 4.230 4.470 -0.002 0.000 0.224 305 S C 2.094 176.766 174.600 0.119 0.000 1.035 305 S CA 1.280 59.507 58.200 0.045 0.000 1.018 305 S CB -0.732 62.489 63.200 0.035 0.000 0.876 305 S HN 0.371 nan 8.310 nan 0.000 0.448 306 Y N 3.186 123.495 120.300 0.015 0.000 2.243 306 Y HA 0.020 4.569 4.550 -0.002 0.000 0.293 306 Y C 2.516 178.456 175.900 0.067 0.000 1.124 306 Y CA 1.551 59.673 58.100 0.035 0.000 1.159 306 Y CB -0.660 37.817 38.460 0.029 0.000 1.008 306 Y HN 0.493 nan 8.280 nan 0.000 0.527 307 E N 0.399 120.669 120.200 0.118 0.000 2.118 307 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 307 E C 1.771 178.388 176.600 0.028 0.000 0.992 307 E CA 2.071 58.521 56.400 0.083 0.000 0.804 307 E CB -0.606 29.254 29.700 0.267 0.000 0.741 307 E HN 0.586 nan 8.360 nan 0.000 0.458 308 E N 0.347 120.587 120.200 0.066 0.000 2.097 308 E HA -0.267 4.081 4.350 -0.002 0.000 0.196 308 E C 2.060 178.647 176.600 -0.022 0.000 1.000 308 E CA 1.746 58.173 56.400 0.045 0.000 0.804 308 E CB -0.135 29.597 29.700 0.053 0.000 0.740 308 E HN 0.759 nan 8.360 nan 0.000 0.454 309 E N 0.043 120.191 120.200 -0.087 0.000 2.122 309 E HA -0.119 4.229 4.350 -0.002 0.000 0.190 309 E C 1.772 178.282 176.600 -0.151 0.000 0.977 309 E CA 0.426 56.759 56.400 -0.111 0.000 0.820 309 E CB -0.117 29.516 29.700 -0.112 0.000 0.770 309 E HN 0.083 nan 8.360 nan 0.000 0.462 310 L N 1.241 122.312 121.223 -0.253 0.000 2.551 310 L HA 0.113 4.451 4.340 -0.002 0.000 0.228 310 L C 2.273 179.093 176.870 -0.083 0.000 1.153 310 L CA 1.047 55.769 54.840 -0.196 0.000 0.851 310 L CB -0.452 41.439 42.059 -0.281 0.000 0.959 310 L HN 0.297 nan 8.230 nan 0.000 0.451 311 A N -0.471 122.312 122.820 -0.062 0.000 1.978 311 A HA -0.198 4.120 4.320 -0.002 0.000 0.220 311 A C 2.193 179.760 177.584 -0.028 0.000 1.170 311 A CA 1.308 53.330 52.037 -0.026 0.000 0.636 311 A CB -0.322 18.671 19.000 -0.011 0.000 0.810 311 A HN 0.279 nan 8.150 nan 0.000 0.448 312 K N 0.828 121.206 120.400 -0.037 0.000 2.280 312 K HA -0.109 4.209 4.320 -0.002 0.000 0.202 312 K C 0.273 176.846 176.600 -0.046 0.000 1.047 312 K CA 0.478 56.743 56.287 -0.038 0.000 0.942 312 K CB -0.618 31.860 32.500 -0.038 0.000 0.739 312 K HN 0.512 nan 8.250 nan 0.000 0.457 313 D N 2.733 123.106 120.400 -0.045 0.000 2.363 313 D HA -0.005 4.634 4.640 -0.002 0.000 0.263 313 D C -1.392 174.861 176.300 -0.078 0.000 1.258 313 D CA -1.808 52.156 54.000 -0.061 0.000 0.907 313 D CB 1.205 41.985 40.800 -0.033 0.000 1.107 313 D HN -0.040 nan 8.370 nan 0.000 0.495 314 P HA -0.172 nan 4.420 nan 0.000 0.220 314 P C 1.157 178.367 177.300 -0.151 0.000 1.144 314 P CA 0.895 63.926 63.100 -0.114 0.000 0.800 314 P CB 0.433 32.058 31.700 -0.126 0.000 0.772 315 R N -0.743 119.602 120.500 -0.259 0.000 2.066 315 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 315 R C 2.419 178.661 176.300 -0.097 0.000 1.131 315 R CA 1.174 57.012 56.100 -0.436 0.000 0.955 315 R CB -0.837 28.795 30.300 -1.114 0.000 0.851 315 R HN 0.173 nan 8.270 nan 0.000 0.432 316 I N 1.003 121.599 120.570 0.044 0.000 2.226 316 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 316 I C 2.508 178.675 176.117 0.083 0.000 1.100 316 I CA 1.437 62.842 61.300 0.176 0.000 1.374 316 I CB -0.738 37.341 38.000 0.131 0.000 1.057 316 I HN 0.146 nan 8.210 nan 0.000 0.413 317 A N 0.522 123.352 122.820 0.017 0.000 1.873 317 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 317 A C 2.535 180.123 177.584 0.006 0.000 1.193 317 A CA 2.440 54.475 52.037 -0.002 0.000 0.629 317 A CB -1.280 17.703 19.000 -0.027 0.000 0.826 317 A HN 0.422 nan 8.150 nan 0.000 0.447 318 A N -1.344 121.475 122.820 -0.001 0.000 1.933 318 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 318 A C 2.285 179.898 177.584 0.049 0.000 1.175 318 A CA 2.285 54.329 52.037 0.011 0.000 0.628 318 A CB -1.267 17.730 19.000 -0.005 0.000 0.814 318 A HN 0.469 nan 8.150 nan 0.000 0.444 319 T N 0.297 114.909 114.554 0.098 0.000 2.622 319 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 319 T C 1.944 176.694 174.700 0.083 0.000 1.047 319 T CA 1.838 64.016 62.100 0.131 0.000 1.159 319 T CB -0.284 68.706 68.868 0.203 0.000 0.863 319 T HN 0.307 nan 8.240 nan 0.000 0.422 320 M N 1.072 120.710 119.600 0.064 0.000 2.213 320 M HA -0.024 4.455 4.480 -0.002 0.000 0.263 320 M C 2.245 178.553 176.300 0.014 0.000 1.062 320 M CA 1.182 56.501 55.300 0.032 0.000 1.105 320 M CB -1.184 31.419 32.600 0.004 0.000 1.385 320 M HN 0.416 nan 8.290 nan 0.000 0.417 321 E N 0.416 120.623 120.200 0.012 0.000 2.077 321 E HA -0.201 4.147 4.350 -0.002 0.000 0.193 321 E C 1.756 178.363 176.600 0.010 0.000 0.989 321 E CA 1.155 57.555 56.400 0.001 0.000 0.800 321 E CB 0.133 29.831 29.700 -0.004 0.000 0.746 321 E HN 0.460 nan 8.360 nan 0.000 0.452 322 N N 0.295 119.010 118.700 0.025 0.000 2.216 322 N HA -0.107 4.631 4.740 -0.002 0.000 0.183 322 N C 1.740 177.276 175.510 0.044 0.000 1.017 322 N CA 1.128 54.197 53.050 0.031 0.000 0.861 322 N CB -0.290 38.219 38.487 0.038 0.000 0.986 322 N HN 0.232 nan 8.380 nan 0.000 0.428 323 A N 1.806 124.659 122.820 0.055 0.000 1.908 323 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 323 A C 2.168 179.780 177.584 0.048 0.000 1.181 323 A CA 1.239 53.320 52.037 0.073 0.000 0.627 323 A CB -0.469 18.578 19.000 0.079 0.000 0.818 323 A HN 0.212 nan 8.150 nan 0.000 0.445 324 Q N -0.112 119.698 119.800 0.015 0.000 2.045 324 Q HA -0.224 4.114 4.340 -0.002 0.000 0.206 324 Q C 1.948 177.953 176.000 0.008 0.000 0.991 324 Q CA 2.173 57.973 55.803 -0.005 0.000 0.851 324 Q CB -0.416 28.311 28.738 -0.018 0.000 0.911 324 Q HN 0.745 nan 8.270 nan 0.000 0.418 325 K N -0.178 120.229 120.400 0.013 0.000 2.365 325 K HA -0.004 4.315 4.320 -0.002 0.000 0.199 325 K C 1.237 177.849 176.600 0.020 0.000 1.045 325 K CA 0.735 57.029 56.287 0.012 0.000 0.962 325 K CB -0.004 32.502 32.500 0.009 0.000 0.759 325 K HN 0.177 nan 8.250 nan 0.000 0.469 326 G N 0.987 109.812 108.800 0.041 0.000 2.736 326 G HA2 0.335 4.293 3.960 -0.002 0.000 0.229 326 G HA3 0.335 4.293 3.960 -0.002 0.000 0.229 326 G C -1.098 173.852 174.900 0.084 0.000 1.380 326 G CA -0.545 44.588 45.100 0.055 0.000 1.040 326 G HN 0.217 nan 8.290 nan 0.000 0.568 327 E N -1.472 118.811 120.200 0.137 0.000 2.343 327 E HA 0.413 4.761 4.350 -0.002 0.000 0.278 327 E C -1.017 175.807 176.600 0.374 0.000 0.910 327 E CA -0.913 55.605 56.400 0.197 0.000 0.757 327 E CB 2.172 31.963 29.700 0.152 0.000 1.218 327 E HN 0.444 nan 8.360 nan 0.000 0.435 328 I N 2.944 123.711 120.570 0.328 0.000 2.845 328 I HA -0.046 4.122 4.170 -0.002 0.000 0.296 328 I C 0.240 176.640 176.117 0.473 0.000 1.216 328 I CA 0.166 61.697 61.300 0.386 0.000 1.438 328 I CB 0.382 38.536 38.000 0.257 0.000 1.342 328 I HN 0.612 nan 8.210 nan 0.000 0.577 329 M N 8.416 128.274 119.600 0.429 0.000 2.245 329 M HA 0.233 4.712 4.480 -0.002 0.000 0.330 329 M C -2.157 174.166 176.300 0.038 0.000 1.098 329 M CA -1.228 54.039 55.300 -0.054 0.000 1.172 329 M CB -0.214 32.126 32.600 -0.432 0.000 1.467 329 M HN 0.367 nan 8.290 nan 0.000 0.454 330 P HA 0.109 nan 4.420 nan 0.000 0.274 330 P C -0.438 176.784 177.300 -0.129 0.000 1.256 330 P CA -0.259 62.658 63.100 -0.305 0.000 0.795 330 P CB 0.443 31.559 31.700 -0.973 0.000 1.038 331 N N 0.497 119.202 118.700 0.009 0.000 2.170 331 N HA 0.053 4.791 4.740 -0.002 0.000 0.222 331 N C 0.378 175.865 175.510 -0.038 0.000 1.218 331 N CA -0.156 52.913 53.050 0.031 0.000 0.889 331 N CB -0.487 38.105 38.487 0.175 0.000 1.083 331 N HN 0.389 nan 8.380 nan 0.000 0.520 332 I N -1.672 118.871 120.570 -0.044 0.000 2.892 332 I HA 0.208 4.376 4.170 -0.002 0.000 0.287 332 I C -1.537 174.519 176.117 -0.103 0.000 1.205 332 I CA -1.333 59.948 61.300 -0.031 0.000 1.409 332 I CB 0.412 38.361 38.000 -0.085 0.000 1.367 332 I HN -0.319 nan 8.210 nan 0.000 0.597 333 P HA -0.185 nan 4.420 nan 0.000 0.217 333 P C 1.087 178.368 177.300 -0.033 0.000 1.148 333 P CA 1.435 64.484 63.100 -0.086 0.000 0.828 333 P CB 0.032 31.694 31.700 -0.063 0.000 0.783 334 Q N -1.948 117.820 119.800 -0.054 0.000 2.364 334 Q HA -0.094 4.245 4.340 -0.002 0.000 0.209 334 Q C 1.925 178.034 176.000 0.183 0.000 0.977 334 Q CA 1.069 56.891 55.803 0.031 0.000 0.885 334 Q CB -0.910 27.707 28.738 -0.200 0.000 0.941 334 Q HN 0.240 nan 8.270 nan 0.000 0.464 335 M N -0.037 119.616 119.600 0.088 0.000 2.082 335 M HA -0.190 4.289 4.480 -0.002 0.000 0.258 335 M C 2.168 178.577 176.300 0.183 0.000 1.069 335 M CA 2.198 57.533 55.300 0.058 0.000 1.102 335 M CB -1.600 30.968 32.600 -0.055 0.000 1.336 335 M HN 0.388 nan 8.290 nan 0.000 0.404 336 S N 0.339 116.162 115.700 0.205 0.000 2.399 336 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 336 S C 2.111 176.866 174.600 0.258 0.000 1.022 336 S CA 1.330 59.688 58.200 0.264 0.000 0.983 336 S CB -0.690 62.592 63.200 0.136 0.000 0.803 336 S HN 0.443 nan 8.310 nan 0.000 0.480 337 A N 1.431 124.379 122.820 0.213 0.000 1.902 337 A HA 0.075 4.393 4.320 -0.002 0.000 0.217 337 A C 1.950 179.675 177.584 0.235 0.000 1.181 337 A CA 1.452 53.613 52.037 0.207 0.000 0.623 337 A CB -1.155 17.971 19.000 0.210 0.000 0.818 337 A HN 0.634 nan 8.150 nan 0.000 0.443 338 F N -0.653 119.330 119.950 0.057 0.000 2.046 338 F HA -0.217 4.309 4.527 -0.002 0.000 0.297 338 F C 2.102 177.861 175.800 -0.068 0.000 1.123 338 F CA 1.828 59.745 58.000 -0.138 0.000 1.199 338 F CB -0.824 37.904 39.000 -0.452 0.000 0.972 338 F HN 0.404 nan 8.300 nan 0.000 0.474 339 W N -0.946 120.217 121.300 -0.229 0.000 2.317 339 W HA -0.295 4.364 4.660 -0.002 0.000 0.318 339 W C 2.603 179.014 176.519 -0.180 0.000 1.227 339 W CA 1.513 58.671 57.345 -0.311 0.000 1.269 339 W CB -1.172 28.274 29.460 -0.025 0.000 1.155 339 W HN 0.214 nan 8.180 nan 0.000 0.484 340 Y N 0.936 121.310 120.300 0.123 0.000 2.165 340 Y HA -0.314 4.235 4.550 -0.002 0.000 0.286 340 Y C 2.331 178.227 175.900 -0.006 0.000 1.155 340 Y CA 2.298 60.429 58.100 0.052 0.000 1.164 340 Y CB -0.738 37.753 38.460 0.052 0.000 0.978 340 Y HN -0.062 nan 8.280 nan 0.000 0.513 341 A N -0.959 121.933 122.820 0.120 0.000 1.930 341 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 341 A C 2.227 179.752 177.584 -0.099 0.000 1.175 341 A CA 1.912 53.963 52.037 0.022 0.000 0.627 341 A CB -1.140 17.885 19.000 0.041 0.000 0.815 341 A HN 0.327 nan 8.150 nan 0.000 0.443 342 V N -0.283 119.508 119.914 -0.205 0.000 2.591 342 V HA -0.151 3.968 4.120 -0.002 0.000 0.249 342 V C 2.472 178.536 176.094 -0.050 0.000 1.053 342 V CA 1.715 63.920 62.300 -0.159 0.000 1.068 342 V CB -0.831 30.783 31.823 -0.349 0.000 0.689 342 V HN 0.582 nan 8.190 nan 0.000 0.462 343 R N 0.983 121.445 120.500 -0.064 0.000 2.113 343 R HA -0.232 4.107 4.340 -0.002 0.000 0.231 343 R C 2.630 178.877 176.300 -0.087 0.000 1.129 343 R CA 2.770 58.840 56.100 -0.051 0.000 0.915 343 R CB -0.877 29.354 30.300 -0.115 0.000 0.837 343 R HN 0.680 nan 8.270 nan 0.000 0.430 344 T N -0.560 113.884 114.554 -0.183 0.000 2.653 344 T HA -0.231 4.117 4.350 -0.002 0.000 0.268 344 T C 1.999 176.656 174.700 -0.072 0.000 1.035 344 T CA 1.581 63.590 62.100 -0.151 0.000 1.154 344 T CB -0.780 67.968 68.868 -0.199 0.000 0.862 344 T HN 0.447 nan 8.240 nan 0.000 0.441 345 A N 1.795 124.584 122.820 -0.053 0.000 1.852 345 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 345 A C 2.733 180.318 177.584 0.002 0.000 1.215 345 A CA 2.422 54.450 52.037 -0.016 0.000 0.641 345 A CB -1.440 17.559 19.000 -0.001 0.000 0.838 345 A HN 0.430 nan 8.150 nan 0.000 0.450 346 V N 0.726 120.655 119.914 0.025 0.000 2.231 346 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 346 V C 2.465 178.570 176.094 0.018 0.000 1.058 346 V CA 2.126 64.452 62.300 0.043 0.000 1.022 346 V CB -0.928 30.950 31.823 0.092 0.000 0.640 346 V HN 0.543 nan 8.190 nan 0.000 0.445 347 I N 0.582 121.156 120.570 0.006 0.000 2.064 347 I HA -0.324 3.845 4.170 -0.002 0.000 0.234 347 I C 2.426 178.533 176.117 -0.017 0.000 1.019 347 I CA 2.082 63.375 61.300 -0.012 0.000 1.301 347 I CB -1.742 36.240 38.000 -0.029 0.000 1.017 347 I HN 0.454 nan 8.210 nan 0.000 0.392 348 N N 0.787 119.474 118.700 -0.022 0.000 2.061 348 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 348 N C 1.849 177.351 175.510 -0.013 0.000 1.030 348 N CA 1.895 54.934 53.050 -0.019 0.000 0.856 348 N CB -0.220 38.254 38.487 -0.021 0.000 1.023 348 N HN 0.461 nan 8.380 nan 0.000 0.424 349 A N 1.362 124.178 122.820 -0.008 0.000 1.883 349 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 349 A C 2.418 179.996 177.584 -0.009 0.000 1.186 349 A CA 2.130 54.163 52.037 -0.005 0.000 0.624 349 A CB -0.882 18.118 19.000 -0.000 0.000 0.822 349 A HN 0.362 nan 8.150 nan 0.000 0.444 350 A N 0.062 122.877 122.820 -0.009 0.000 2.019 350 A HA -0.067 4.251 4.320 -0.002 0.000 0.219 350 A C 2.387 179.958 177.584 -0.020 0.000 1.164 350 A CA 2.239 54.267 52.037 -0.015 0.000 0.644 350 A CB -0.778 18.213 19.000 -0.016 0.000 0.805 350 A HN 1.054 nan 8.150 nan 0.000 0.449 351 S N -2.491 113.197 115.700 -0.019 0.000 2.528 351 S HA 0.364 4.832 4.470 -0.002 0.000 0.219 351 S C 1.558 176.147 174.600 -0.018 0.000 0.985 351 S CA 1.126 59.313 58.200 -0.020 0.000 0.914 351 S CB -0.127 63.061 63.200 -0.020 0.000 0.776 351 S HN 1.865 nan 8.310 nan 0.000 0.526 352 G N 1.941 110.732 108.800 -0.015 0.000 2.199 352 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.254 352 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.254 352 G C 1.001 175.895 174.900 -0.011 0.000 0.982 352 G CA 0.209 45.301 45.100 -0.013 0.000 0.632 352 G HN 0.405 nan 8.290 nan 0.000 0.529 353 R N 0.367 120.860 120.500 -0.011 0.000 2.285 353 R HA 0.133 4.472 4.340 -0.002 0.000 0.213 353 R C 1.058 177.354 176.300 -0.007 0.000 1.068 353 R CA 0.968 57.062 56.100 -0.009 0.000 1.004 353 R CB -0.066 30.227 30.300 -0.012 0.000 0.873 353 R HN 0.677 nan 8.270 nan 0.000 0.467 354 Q N -0.736 119.061 119.800 -0.006 0.000 2.391 354 Q HA 0.172 4.511 4.340 -0.002 0.000 0.279 354 Q C -0.906 175.093 176.000 -0.002 0.000 1.028 354 Q CA -0.442 55.359 55.803 -0.003 0.000 0.836 354 Q CB 2.807 31.543 28.738 -0.003 0.000 1.414 354 Q HN 0.105 nan 8.270 nan 0.000 0.397 355 T N -2.334 112.221 114.554 0.002 0.000 2.913 355 T HA 0.250 4.598 4.350 -0.002 0.000 0.287 355 T C 1.315 176.018 174.700 0.005 0.000 1.008 355 T CA -0.629 61.473 62.100 0.003 0.000 1.067 355 T CB 0.895 69.766 68.868 0.006 0.000 0.996 355 T HN 0.325 nan 8.240 nan 0.000 0.513 356 V N 1.796 121.714 119.914 0.006 0.000 2.317 356 V HA -0.209 3.910 4.120 -0.002 0.000 0.251 356 V C 2.517 178.618 176.094 0.011 0.000 1.065 356 V CA 2.304 64.609 62.300 0.007 0.000 1.049 356 V CB -0.742 31.085 31.823 0.008 0.000 0.651 356 V HN 0.917 nan 8.190 nan 0.000 0.450 357 D N -0.410 119.997 120.400 0.013 0.000 2.084 357 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 357 D C 2.121 178.430 176.300 0.016 0.000 0.990 357 D CA 1.512 55.522 54.000 0.015 0.000 0.826 357 D CB -0.181 40.629 40.800 0.017 0.000 0.971 357 D HN 0.594 nan 8.370 nan 0.000 0.453 358 E N 1.309 121.517 120.200 0.013 0.000 2.035 358 E HA -0.219 4.129 4.350 -0.002 0.000 0.204 358 E C 2.226 178.834 176.600 0.014 0.000 1.025 358 E CA 1.263 57.671 56.400 0.013 0.000 0.835 358 E CB -0.196 29.510 29.700 0.010 0.000 0.764 358 E HN 0.182 nan 8.360 nan 0.000 0.457 359 A N 1.565 124.391 122.820 0.010 0.000 1.869 359 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 359 A C 2.284 179.877 177.584 0.015 0.000 1.203 359 A CA 1.763 53.806 52.037 0.009 0.000 0.638 359 A CB -1.027 17.977 19.000 0.006 0.000 0.831 359 A HN 0.194 nan 8.150 nan 0.000 0.450 360 L N -0.653 120.580 121.223 0.018 0.000 2.275 360 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 360 L C 2.557 179.442 176.870 0.025 0.000 1.119 360 L CA 1.622 56.476 54.840 0.024 0.000 0.790 360 L CB -0.515 41.557 42.059 0.021 0.000 0.919 360 L HN 0.573 nan 8.230 nan 0.000 0.443 361 K N 0.629 121.044 120.400 0.024 0.000 1.985 361 K HA -0.203 4.116 4.320 -0.002 0.000 0.210 361 K C 1.607 178.227 176.600 0.033 0.000 1.047 361 K CA 1.887 58.191 56.287 0.028 0.000 0.932 361 K CB -0.041 32.475 32.500 0.026 0.000 0.716 361 K HN 0.250 nan 8.250 nan 0.000 0.439 362 D N 0.637 121.055 120.400 0.030 0.000 2.097 362 D HA -0.171 4.467 4.640 -0.002 0.000 0.195 362 D C 1.936 178.260 176.300 0.041 0.000 0.989 362 D CA 1.392 55.413 54.000 0.035 0.000 0.827 362 D CB -0.281 40.535 40.800 0.027 0.000 0.966 362 D HN 0.414 nan 8.370 nan 0.000 0.456 363 A N 1.158 123.996 122.820 0.031 0.000 1.884 363 A HA -0.311 4.007 4.320 -0.002 0.000 0.219 363 A C 2.224 179.836 177.584 0.046 0.000 1.197 363 A CA 2.350 54.404 52.037 0.028 0.000 0.637 363 A CB -0.850 18.162 19.000 0.019 0.000 0.827 363 A HN 0.150 nan 8.150 nan 0.000 0.450 364 Q N -0.573 119.255 119.800 0.046 0.000 2.002 364 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 364 Q C 2.141 178.186 176.000 0.075 0.000 0.988 364 Q CA 2.837 58.672 55.803 0.055 0.000 0.843 364 Q CB -1.135 27.629 28.738 0.043 0.000 0.908 364 Q HN 0.629 nan 8.270 nan 0.000 0.420 365 T N 1.359 115.953 114.554 0.067 0.000 2.597 365 T HA -0.205 4.143 4.350 -0.002 0.000 0.267 365 T C 1.559 176.312 174.700 0.088 0.000 1.053 365 T CA 1.635 63.779 62.100 0.073 0.000 1.165 365 T CB -0.573 68.331 68.868 0.059 0.000 0.863 365 T HN 0.389 nan 8.240 nan 0.000 0.427 366 N N 1.400 120.151 118.700 0.086 0.000 2.104 366 N HA -0.092 4.647 4.740 -0.002 0.000 0.190 366 N C 2.210 177.801 175.510 0.136 0.000 1.024 366 N CA 1.421 54.532 53.050 0.103 0.000 0.853 366 N CB -0.434 38.121 38.487 0.114 0.000 1.008 366 N HN 0.447 nan 8.380 nan 0.000 0.424 367 A N 0.971 123.877 122.820 0.143 0.000 1.933 367 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 367 A C 2.298 180.045 177.584 0.270 0.000 1.175 367 A CA 1.816 53.978 52.037 0.209 0.000 0.628 367 A CB -0.461 18.639 19.000 0.166 0.000 0.814 367 A HN 0.355 nan 8.150 nan 0.000 0.444 368 A N -0.516 122.429 122.820 0.208 0.000 2.081 368 A HA 0.572 4.891 4.320 -0.002 0.000 0.214 368 A C 1.465 179.147 177.584 0.165 0.000 1.158 368 A CA 0.731 52.894 52.037 0.210 0.000 0.724 368 A CB -0.953 18.149 19.000 0.170 0.000 0.826 368 A HN 1.283 nan 8.150 nan 0.000 0.463 369 A N 1.052 123.953 122.820 0.136 0.000 2.608 369 A HA 0.190 4.509 4.320 -0.002 0.000 0.239 369 A C 0.098 177.758 177.584 0.127 0.000 1.018 369 A CA 0.369 52.470 52.037 0.107 0.000 0.766 369 A CB -0.224 18.823 19.000 0.077 0.000 0.928 369 A HN 0.587 nan 8.150 nan 0.000 0.512 370 E N 0.894 121.163 120.200 0.115 0.000 2.371 370 E HA 0.465 4.814 4.350 -0.002 0.000 0.257 370 E C -0.088 176.619 176.600 0.178 0.000 1.134 370 E CA -0.203 56.288 56.400 0.151 0.000 0.919 370 E CB 0.344 30.118 29.700 0.123 0.000 1.025 370 E HN 0.550 nan 8.360 nan 0.000 0.438 592 D N 3.588 124.106 120.400 0.196 0.000 3.941 592 D HA -0.102 4.536 4.640 -0.002 0.000 0.225 592 D C 1.330 177.767 176.300 0.230 0.000 1.298 592 D CA 0.837 54.973 54.000 0.227 0.000 0.835 592 D CB 0.314 41.281 40.800 0.278 0.000 1.205 592 D HN 0.491 nan 8.370 nan 0.000 0.644 593 I N 2.461 123.156 120.570 0.209 0.000 2.597 593 I HA -0.375 3.794 4.170 -0.002 0.000 0.262 593 I C 2.297 178.480 176.117 0.110 0.000 1.194 593 I CA 1.267 62.674 61.300 0.178 0.000 1.437 593 I CB -0.449 37.639 38.000 0.147 0.000 1.096 593 I HN 0.476 nan 8.210 nan 0.000 0.451 594 S N 0.201 115.948 115.700 0.078 0.000 2.348 594 S HA -0.177 4.292 4.470 -0.002 0.000 0.221 594 S C 1.129 175.689 174.600 -0.067 0.000 1.033 594 S CA 0.748 58.932 58.200 -0.027 0.000 1.010 594 S CB -0.557 62.579 63.200 -0.106 0.000 0.891 594 S HN 0.412 nan 8.310 nan 0.000 0.442 595 H N 1.807 120.906 119.070 0.049 0.000 3.046 595 H HA 0.204 4.758 4.556 -0.002 0.000 0.303 595 H C 0.807 176.158 175.328 0.039 0.000 1.002 595 H CA 0.273 56.344 56.048 0.039 0.000 1.460 595 H CB 0.943 30.727 29.762 0.036 0.000 1.493 595 H HN 0.274 nan 8.280 nan 0.000 0.559 596 K N 2.048 122.514 120.400 0.109 0.000 2.399 596 K HA 0.060 4.379 4.320 -0.002 0.000 0.196 596 K C 0.831 177.483 176.600 0.086 0.000 1.103 596 K CA 0.186 56.523 56.287 0.082 0.000 0.986 596 K CB 0.800 33.328 32.500 0.046 0.000 0.952 596 K HN 0.446 nan 8.250 nan 0.000 0.541 597 S N -1.084 114.675 115.700 0.098 0.000 2.776 597 S HA 0.639 5.108 4.470 -0.002 0.000 0.306 597 S C -1.419 173.281 174.600 0.168 0.000 1.114 597 S CA -0.660 57.606 58.200 0.110 0.000 0.973 597 S CB 0.702 63.945 63.200 0.072 0.000 1.250 597 S HN 0.077 nan 8.310 nan 0.000 0.549 598 F N 1.169 121.122 119.950 0.005 0.000 2.596 598 F HA 0.604 5.129 4.527 -0.002 0.000 0.311 598 F C -2.476 173.322 175.800 -0.003 0.000 1.116 598 F CA -1.554 56.444 58.000 -0.003 0.000 0.957 598 F CB 1.024 40.014 39.000 -0.017 0.000 1.250 598 F HN 0.487 nan 8.300 nan 0.000 0.444 599 P HA 0.171 nan 4.420 nan 0.000 0.270 599 P C -0.849 176.147 177.300 -0.507 0.000 1.227 599 P CA -0.352 62.102 63.100 -1.075 0.000 0.788 599 P CB 0.393 31.727 31.700 -0.610 0.000 0.926 600 I N 1.062 121.358 120.570 -0.457 0.000 2.347 600 I HA 0.068 4.237 4.170 -0.002 0.000 0.294 600 I C 0.698 176.752 176.117 -0.106 0.000 1.090 600 I CA 0.073 61.262 61.300 -0.186 0.000 1.314 600 I CB -0.616 37.256 38.000 -0.213 0.000 1.423 600 I HN 0.336 nan 8.210 nan 0.000 0.503 601 S N 6.925 122.623 115.700 -0.004 0.000 2.578 601 S HA 0.658 5.126 4.470 -0.002 0.000 0.283 601 S C -0.304 174.359 174.600 0.106 0.000 1.195 601 S CA -0.875 57.332 58.200 0.012 0.000 1.050 601 S CB 2.385 65.584 63.200 -0.002 0.000 1.012 601 S HN 0.618 nan 8.310 nan 0.000 0.511 602 M N 2.744 122.400 119.600 0.092 0.000 2.129 602 M HA 0.445 4.924 4.480 -0.002 0.000 0.348 602 M C -2.783 173.600 176.300 0.138 0.000 1.116 602 M CA -2.217 53.186 55.300 0.172 0.000 1.022 602 M CB 1.371 34.111 32.600 0.233 0.000 1.599 602 M HN 0.371 nan 8.290 nan 0.000 0.449 603 P HA -0.030 nan 4.420 nan 0.000 0.264 603 P C 0.121 177.529 177.300 0.180 0.000 1.183 603 P CA 0.118 63.293 63.100 0.125 0.000 0.763 603 P CB 0.465 32.231 31.700 0.109 0.000 0.807 604 M N 4.488 124.185 119.600 0.161 0.000 2.358 604 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 604 M C 1.253 177.710 176.300 0.262 0.000 1.064 604 M CA 1.733 57.167 55.300 0.222 0.000 1.093 604 M CB -0.644 32.057 32.600 0.167 0.000 1.401 604 M HN 0.278 nan 8.290 nan 0.000 0.440 605 I N -0.209 120.477 120.570 0.193 0.000 2.133 605 I HA -0.251 3.917 4.170 -0.002 0.000 0.238 605 I C 2.299 178.495 176.117 0.131 0.000 1.074 605 I CA 1.699 63.082 61.300 0.139 0.000 1.342 605 I CB -1.380 36.702 38.000 0.136 0.000 1.053 605 I HN 0.476 nan 8.210 nan 0.000 0.404 606 E N 0.406 120.697 120.200 0.152 0.000 2.085 606 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 606 E C 2.443 179.156 176.600 0.188 0.000 0.994 606 E CA 1.550 58.029 56.400 0.131 0.000 0.801 606 E CB -0.422 29.366 29.700 0.147 0.000 0.743 606 E HN 0.415 nan 8.360 nan 0.000 0.453 607 Y N 1.301 121.712 120.300 0.185 0.000 2.081 607 Y HA -0.250 4.299 4.550 -0.002 0.000 0.280 607 Y C 2.048 178.147 175.900 0.332 0.000 1.163 607 Y CA 2.060 60.367 58.100 0.345 0.000 1.135 607 Y CB -0.396 38.261 38.460 0.328 0.000 0.970 607 Y HN 0.053 nan 8.280 nan 0.000 0.498 608 L N -0.184 121.178 121.223 0.231 0.000 2.046 608 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 608 L C 2.392 179.197 176.870 -0.109 0.000 1.077 608 L CA 1.847 56.703 54.840 0.027 0.000 0.747 608 L CB -0.664 41.450 42.059 0.093 0.000 0.896 608 L HN 0.293 nan 8.230 nan 0.000 0.432 609 E N 0.085 120.244 120.200 -0.068 0.000 2.038 609 E HA -0.224 4.124 4.350 -0.002 0.000 0.195 609 E C 2.301 178.778 176.600 -0.205 0.000 1.000 609 E CA 1.178 57.507 56.400 -0.119 0.000 0.803 609 E CB -0.142 29.505 29.700 -0.088 0.000 0.750 609 E HN 0.449 nan 8.360 nan 0.000 0.448 610 R N -0.407 119.924 120.500 -0.283 0.000 2.189 610 R HA -0.022 4.317 4.340 -0.002 0.000 0.218 610 R C 1.360 177.202 176.300 -0.763 0.000 1.074 610 R CA 0.833 56.606 56.100 -0.545 0.000 0.991 610 R CB 0.071 29.938 30.300 -0.721 0.000 0.883 610 R HN 0.206 nan 8.270 nan 0.000 0.457 611 F N -1.760 118.020 119.950 -0.284 0.000 2.728 611 F HA 0.231 4.757 4.527 -0.002 0.000 0.314 611 F C 1.885 177.372 175.800 -0.523 0.000 1.094 611 F CA -0.121 57.688 58.000 -0.317 0.000 1.217 611 F CB 0.635 39.459 39.000 -0.293 0.000 1.056 611 F HN -0.148 nan 8.300 nan 0.000 0.577 612 S N -0.670 114.740 115.700 -0.484 0.000 3.472 612 S HA 0.221 4.690 4.470 -0.002 0.000 0.247 612 S C 1.600 176.015 174.600 -0.307 0.000 1.084 612 S CA 0.028 57.870 58.200 -0.598 0.000 0.795 612 S CB -0.499 62.105 63.200 -0.993 0.000 0.892 612 S HN 0.110 nan 8.310 nan 0.000 0.513 613 L N 1.835 122.958 121.223 -0.167 0.000 2.217 613 L HA 0.194 4.532 4.340 -0.002 0.000 0.211 613 L C 0.476 177.268 176.870 -0.130 0.000 1.107 613 L CA 0.651 55.456 54.840 -0.057 0.000 0.783 613 L CB -0.398 41.643 42.059 -0.029 0.000 0.919 613 L HN 0.297 nan 8.230 nan 0.000 0.442 614 K N -0.288 120.007 120.400 -0.176 0.000 3.035 614 K HA -0.178 4.140 4.320 -0.002 0.000 0.262 614 K C -0.145 176.380 176.600 -0.125 0.000 1.024 614 K CA 0.879 57.066 56.287 -0.167 0.000 0.748 614 K CB -2.044 30.354 32.500 -0.171 0.000 1.247 614 K HN 0.471 nan 8.250 nan 0.000 0.482 615 A N -0.339 122.413 122.820 -0.113 0.000 2.608 615 A HA 0.584 4.903 4.320 -0.002 0.000 0.292 615 A C -0.864 176.664 177.584 -0.093 0.000 1.066 615 A CA -0.919 51.063 52.037 -0.092 0.000 0.676 615 A CB 1.371 20.323 19.000 -0.079 0.000 1.277 615 A HN -0.019 nan 8.150 nan 0.000 0.413 616 K N 1.155 121.505 120.400 -0.084 0.000 2.298 616 K HA 0.478 4.797 4.320 -0.002 0.000 0.280 616 K C -0.590 175.939 176.600 -0.117 0.000 1.032 616 K CA 0.023 56.258 56.287 -0.087 0.000 0.958 616 K CB 0.421 32.884 32.500 -0.062 0.000 0.978 616 K HN 0.596 nan 8.250 nan 0.000 0.472 617 I N 3.556 124.027 120.570 -0.166 0.000 2.440 617 I HA 0.136 4.305 4.170 -0.002 0.000 0.294 617 I C 0.285 176.190 176.117 -0.353 0.000 0.995 617 I CA -0.417 60.716 61.300 -0.278 0.000 1.306 617 I CB 1.219 38.992 38.000 -0.378 0.000 1.407 617 I HN 0.718 nan 8.210 nan 0.000 0.501 618 N N 2.189 120.689 118.700 -0.334 0.000 3.039 618 N HA 0.159 4.898 4.740 -0.002 0.000 0.257 618 N C -0.122 175.376 175.510 -0.022 0.000 1.497 618 N CA -0.943 52.018 53.050 -0.150 0.000 0.861 618 N CB 0.053 38.533 38.487 -0.012 0.000 1.479 618 N HN 0.451 nan 8.380 nan 0.000 0.547 619 N N -1.667 117.180 118.700 0.245 0.000 2.717 619 N HA -0.172 4.566 4.740 -0.002 0.000 0.197 619 N C 0.416 175.989 175.510 0.105 0.000 1.215 619 N CA 1.718 54.920 53.050 0.252 0.000 0.949 619 N CB -0.825 37.772 38.487 0.184 0.000 0.999 619 N HN 0.806 nan 8.380 nan 0.000 0.448 620 T N -6.154 108.422 114.554 0.036 0.000 2.989 620 T HA 0.108 4.457 4.350 -0.002 0.000 0.250 620 T C 0.544 175.226 174.700 -0.030 0.000 0.981 620 T CA -0.207 61.896 62.100 0.004 0.000 0.980 620 T CB -0.765 68.094 68.868 -0.015 0.000 1.133 620 T HN 0.001 nan 8.240 nan 0.000 0.489 621 T N 4.523 119.036 114.554 -0.069 0.000 2.830 621 T HA 0.030 4.378 4.350 -0.002 0.000 0.282 621 T C -0.200 174.476 174.700 -0.039 0.000 1.024 621 T CA 0.448 62.489 62.100 -0.099 0.000 1.144 621 T CB -0.176 68.607 68.868 -0.141 0.000 1.035 621 T HN 0.448 nan 8.240 nan 0.000 0.507 622 N N 3.098 121.767 118.700 -0.052 0.000 2.443 622 N HA 0.208 4.947 4.740 -0.002 0.000 0.269 622 N C 0.668 176.246 175.510 0.113 0.000 0.985 622 N CA -0.555 52.553 53.050 0.096 0.000 0.921 622 N CB 1.115 39.725 38.487 0.206 0.000 1.195 622 N HN 0.494 nan 8.380 nan 0.000 0.492 623 L N 1.766 123.033 121.223 0.073 0.000 2.478 623 L HA 0.005 4.343 4.340 -0.002 0.000 0.223 623 L C 1.366 178.126 176.870 -0.183 0.000 1.140 623 L CA 0.278 55.069 54.840 -0.082 0.000 0.842 623 L CB -0.044 41.935 42.059 -0.134 0.000 0.953 623 L HN 0.482 nan 8.230 nan 0.000 0.452 624 D N 0.204 120.534 120.400 -0.118 0.000 2.123 624 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 624 D C 1.953 178.168 176.300 -0.142 0.000 0.992 624 D CA 1.612 55.505 54.000 -0.178 0.000 0.833 624 D CB -0.058 40.684 40.800 -0.097 0.000 0.954 624 D HN 0.341 nan 8.370 nan 0.000 0.455 625 Y N 0.934 121.153 120.300 -0.136 0.000 2.403 625 Y HA -0.089 4.460 4.550 -0.002 0.000 0.291 625 Y C 2.449 178.244 175.900 -0.175 0.000 1.143 625 Y CA 0.774 58.812 58.100 -0.103 0.000 1.257 625 Y CB -0.184 38.248 38.460 -0.047 0.000 0.984 625 Y HN -0.095 nan 8.280 nan 0.000 0.550 626 S N -1.378 114.220 115.700 -0.170 0.000 2.523 626 S HA 0.077 4.546 4.470 -0.002 0.000 0.217 626 S C 1.780 175.850 174.600 -0.883 0.000 0.996 626 S CA -0.409 57.381 58.200 -0.684 0.000 0.921 626 S CB 0.218 63.075 63.200 -0.572 0.000 0.829 626 S HN 0.294 nan 8.310 nan 0.000 0.495 627 R N 2.002 122.225 120.500 -0.461 0.000 2.191 627 R HA -0.235 4.103 4.340 -0.002 0.000 0.248 627 R C 2.257 178.360 176.300 -0.329 0.000 1.127 627 R CA 1.829 57.724 56.100 -0.342 0.000 0.943 627 R CB -0.487 29.675 30.300 -0.230 0.000 0.891 627 R HN 0.206 nan 8.270 nan 0.000 0.439 628 R N -0.062 120.269 120.500 -0.282 0.000 2.191 628 R HA -0.228 4.111 4.340 -0.002 0.000 0.248 628 R C 2.160 178.431 176.300 -0.048 0.000 1.127 628 R CA 2.790 58.817 56.100 -0.122 0.000 0.943 628 R CB -0.810 29.482 30.300 -0.014 0.000 0.891 628 R HN 0.473 nan 8.270 nan 0.000 0.439 629 F N -2.406 117.549 119.950 0.009 0.000 2.582 629 F HA 0.282 4.807 4.527 -0.002 0.000 0.290 629 F C 1.765 177.602 175.800 0.060 0.000 1.115 629 F CA -0.075 57.942 58.000 0.028 0.000 1.445 629 F CB -0.704 38.297 39.000 0.000 0.000 1.126 629 F HN -0.093 nan 8.300 nan 0.000 0.574 630 L N 0.956 122.033 121.223 -0.244 0.000 2.012 630 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 630 L C 2.591 179.541 176.870 0.133 0.000 1.073 630 L CA 1.872 56.708 54.840 -0.008 0.000 0.748 630 L CB -0.628 41.322 42.059 -0.182 0.000 0.891 630 L HN 0.237 nan 8.230 nan 0.000 0.431 631 E N -0.122 120.098 120.200 0.033 0.000 2.049 631 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 631 E C -0.457 176.208 176.600 0.108 0.000 1.007 631 E CA 1.572 58.007 56.400 0.058 0.000 0.809 631 E CB -1.260 28.446 29.700 0.010 0.000 0.749 631 E HN 0.493 nan 8.360 nan 0.000 0.450 632 P HA -0.134 nan 4.420 nan 0.000 0.220 632 P C 1.091 178.489 177.300 0.163 0.000 1.148 632 P CA 0.831 64.007 63.100 0.127 0.000 0.803 632 P CB -0.095 31.685 31.700 0.134 0.000 0.782 633 F N -0.330 119.676 119.950 0.094 0.000 2.407 633 F HA 0.005 4.531 4.527 -0.002 0.000 0.299 633 F C 1.587 177.459 175.800 0.120 0.000 1.097 633 F CA 1.208 59.277 58.000 0.114 0.000 1.422 633 F CB -0.257 38.834 39.000 0.151 0.000 1.067 633 F HN -0.233 nan 8.300 nan 0.000 0.539 634 L N -0.504 120.826 121.223 0.178 0.000 2.556 634 L HA 0.176 4.514 4.340 -0.002 0.000 0.226 634 L C 0.730 177.616 176.870 0.028 0.000 1.089 634 L CA -0.074 54.829 54.840 0.105 0.000 0.864 634 L CB -0.204 41.957 42.059 0.169 0.000 1.067 634 L HN -0.286 nan 8.230 nan 0.000 0.477 635 R N 0.650 121.165 120.500 0.024 0.000 2.449 635 R HA 0.260 4.598 4.340 -0.002 0.000 0.296 635 R C 1.129 177.417 176.300 -0.021 0.000 1.047 635 R CA 0.821 56.926 56.100 0.008 0.000 1.018 635 R CB 0.304 30.614 30.300 0.017 0.000 0.962 635 R HN 0.289 nan 8.270 nan 0.000 0.428 636 G N 2.922 111.712 108.800 -0.017 0.000 2.383 636 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.229 636 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.229 636 G C 0.415 175.290 174.900 -0.041 0.000 1.089 636 G CA -0.432 44.651 45.100 -0.029 0.000 0.640 636 G HN 0.509 nan 8.290 nan 0.000 0.510 637 I N 2.277 122.813 120.570 -0.058 0.000 2.906 637 I HA 0.006 4.175 4.170 -0.002 0.000 0.301 637 I C 0.213 176.306 176.117 -0.041 0.000 1.221 637 I CA 0.429 61.684 61.300 -0.075 0.000 1.435 637 I CB -0.299 37.659 38.000 -0.071 0.000 1.345 637 I HN 0.222 nan 8.210 nan 0.000 0.558 638 N N 5.971 124.637 118.700 -0.056 0.000 2.430 638 N HA 0.537 5.275 4.740 -0.002 0.000 0.292 638 N C -0.567 174.927 175.510 -0.027 0.000 1.051 638 N CA -0.306 52.731 53.050 -0.022 0.000 0.917 638 N CB 2.457 40.924 38.487 -0.033 0.000 1.164 638 N HN 0.248 nan 8.380 nan 0.000 0.484 639 V N 1.117 121.052 119.914 0.036 0.000 3.040 639 V HA 0.429 4.548 4.120 -0.002 0.000 0.312 639 V C -0.216 175.943 176.094 0.108 0.000 1.115 639 V CA -0.889 61.439 62.300 0.046 0.000 0.998 639 V CB 2.456 34.324 31.823 0.075 0.000 1.042 639 V HN 0.260 nan 8.190 nan 0.000 0.433 640 V N 2.604 122.570 119.914 0.086 0.000 2.311 640 V HA 0.309 4.427 4.120 -0.002 0.000 0.275 640 V C -0.742 175.453 176.094 0.168 0.000 1.022 640 V CA -0.515 61.849 62.300 0.106 0.000 0.830 640 V CB 0.794 32.634 31.823 0.028 0.000 1.012 640 V HN 0.771 nan 8.190 nan 0.000 0.452 641 Y N 4.396 124.794 120.300 0.162 0.000 2.327 641 Y HA 0.548 5.097 4.550 -0.002 0.000 0.336 641 Y C 0.464 176.430 175.900 0.110 0.000 1.035 641 Y CA 0.018 58.212 58.100 0.157 0.000 1.165 641 Y CB 1.459 40.076 38.460 0.261 0.000 1.181 641 Y HN 0.629 nan 8.280 nan 0.000 0.494 642 T N 8.296 122.481 114.554 -0.615 0.000 2.965 642 T HA 0.500 4.848 4.350 -0.002 0.000 0.306 642 T C -2.988 171.267 174.700 -0.741 0.000 0.991 642 T CA -2.219 59.576 62.100 -0.509 0.000 1.001 642 T CB 0.971 69.699 68.868 -0.234 0.000 0.984 642 T HN 0.456 nan 8.240 nan 0.000 0.446 643 P HA 0.341 nan 4.420 nan 0.000 0.270 643 P C -2.586 174.335 177.300 -0.633 0.000 1.223 643 P CA -1.143 61.610 63.100 -0.578 0.000 0.785 643 P CB -0.431 31.183 31.700 -0.144 0.000 0.923 644 P HA 0.032 nan 4.420 nan 0.000 0.267 644 P C 0.849 177.849 177.300 -0.499 0.000 1.200 644 P CA 0.189 62.708 63.100 -0.968 0.000 0.772 644 P CB 0.308 31.059 31.700 -1.582 0.000 0.855 645 Q N 1.251 120.906 119.800 -0.242 0.000 2.061 645 Q HA -0.191 4.147 4.340 -0.002 0.000 0.204 645 Q C 2.007 178.006 176.000 -0.002 0.000 0.984 645 Q CA 2.164 57.912 55.803 -0.092 0.000 0.846 645 Q CB -0.629 28.082 28.738 -0.046 0.000 0.902 645 Q HN 0.620 nan 8.270 nan 0.000 0.421 646 S N 0.334 116.060 115.700 0.043 0.000 2.440 646 S HA -0.151 4.317 4.470 -0.002 0.000 0.240 646 S C 1.598 176.382 174.600 0.306 0.000 1.014 646 S CA 0.930 59.228 58.200 0.163 0.000 0.980 646 S CB -0.731 62.595 63.200 0.210 0.000 0.775 646 S HN 0.387 nan 8.310 nan 0.000 0.499 647 F N 1.407 121.333 119.950 -0.040 0.000 2.604 647 F HA 0.084 4.610 4.527 -0.002 0.000 0.298 647 F C 1.272 177.060 175.800 -0.020 0.000 1.131 647 F CA 0.260 58.239 58.000 -0.036 0.000 1.457 647 F CB -0.512 38.461 39.000 -0.046 0.000 1.095 647 F HN 0.217 nan 8.300 nan 0.000 0.574 648 Q N 0.468 120.368 119.800 0.167 0.000 2.453 648 Q HA -0.226 4.113 4.340 -0.002 0.000 0.294 648 Q C 0.233 176.283 176.000 0.084 0.000 1.295 648 Q CA 0.384 56.240 55.803 0.088 0.000 0.853 648 Q CB -1.529 27.245 28.738 0.061 0.000 1.193 648 Q HN 0.366 nan 8.270 nan 0.000 0.461 649 S N -1.474 114.287 115.700 0.101 0.000 2.788 649 S HA 0.920 5.389 4.470 -0.002 0.000 0.291 649 S C -1.114 173.517 174.600 0.052 0.000 1.061 649 S CA 0.022 58.277 58.200 0.092 0.000 0.923 649 S CB 1.864 65.156 63.200 0.155 0.000 1.339 649 S HN 0.542 nan 8.310 nan 0.000 0.591 650 A N 1.161 124.015 122.820 0.057 0.000 2.515 650 A HA 0.785 5.103 4.320 -0.002 0.000 0.298 650 A C -3.064 174.541 177.584 0.036 0.000 1.059 650 A CA -1.508 50.545 52.037 0.026 0.000 0.698 650 A CB 0.727 19.738 19.000 0.019 0.000 1.289 650 A HN 0.556 nan 8.150 nan 0.000 0.404 651 P HA 0.391 nan 4.420 nan 0.000 0.268 651 P C -0.598 176.721 177.300 0.031 0.000 1.208 651 P CA 0.229 63.331 63.100 0.003 0.000 0.777 651 P CB 0.383 32.068 31.700 -0.025 0.000 0.875 652 R N 0.512 121.055 120.500 0.072 0.000 2.680 652 R HA 0.533 4.872 4.340 -0.002 0.000 0.269 652 R C -1.448 174.805 176.300 -0.079 0.000 1.026 652 R CA -1.077 54.984 56.100 -0.064 0.000 0.889 652 R CB 1.667 31.849 30.300 -0.197 0.000 1.241 652 R HN 0.126 nan 8.270 nan 0.000 0.463 653 V N 2.388 122.181 119.914 -0.200 0.000 2.481 653 V HA 0.452 4.571 4.120 -0.002 0.000 0.286 653 V C -0.951 175.003 176.094 -0.232 0.000 1.042 653 V CA -0.366 61.868 62.300 -0.111 0.000 0.928 653 V CB 0.784 32.559 31.823 -0.080 0.000 0.986 653 V HN 0.557 nan 8.190 nan 0.000 0.462 654 Y N 2.413 122.723 120.300 0.017 0.000 2.545 654 Y HA 0.588 5.137 4.550 -0.002 0.000 0.348 654 Y C 0.168 176.062 175.900 -0.009 0.000 1.002 654 Y CA -0.925 57.175 58.100 0.000 0.000 1.039 654 Y CB 1.914 40.371 38.460 -0.004 0.000 1.271 654 Y HN 0.464 nan 8.280 nan 0.000 0.467 655 R N 1.753 122.352 120.500 0.165 0.000 2.255 655 R HA 0.608 4.946 4.340 -0.002 0.000 0.326 655 R C -1.608 174.731 176.300 0.065 0.000 0.986 655 R CA -0.532 55.614 56.100 0.077 0.000 0.847 655 R CB 0.755 31.081 30.300 0.044 0.000 1.111 655 R HN 0.565 nan 8.270 nan 0.000 0.452 656 V N 5.565 125.504 119.914 0.041 0.000 2.455 656 V HA 0.035 4.154 4.120 -0.002 0.000 0.273 656 V C 0.558 176.665 176.094 0.021 0.000 1.045 656 V CA -0.080 62.238 62.300 0.029 0.000 0.976 656 V CB 1.213 33.057 31.823 0.035 0.000 0.993 656 V HN 0.854 nan 8.190 nan 0.000 0.475 657 N N 2.657 121.368 118.700 0.017 0.000 2.405 657 N HA 0.378 5.117 4.740 -0.002 0.000 0.175 657 N C 0.623 176.146 175.510 0.022 0.000 1.051 657 N CA 0.915 53.974 53.050 0.016 0.000 0.899 657 N CB 0.596 39.089 38.487 0.010 0.000 1.000 657 N HN 0.927 nan 8.380 nan 0.000 0.451 658 G N -1.005 107.811 108.800 0.027 0.000 2.343 658 G HA2 0.144 4.103 3.960 -0.002 0.000 0.289 658 G HA3 0.144 4.103 3.960 -0.002 0.000 0.289 658 G C -1.799 173.126 174.900 0.041 0.000 1.295 658 G CA -0.939 44.183 45.100 0.036 0.000 0.869 658 G HN 0.007 nan 8.290 nan 0.000 0.522 659 L N 1.218 122.465 121.223 0.040 0.000 2.418 659 L HA 0.497 4.836 4.340 -0.002 0.000 0.265 659 L C 1.676 178.591 176.870 0.076 0.000 1.143 659 L CA -0.271 54.601 54.840 0.054 0.000 0.809 659 L CB 1.370 43.433 42.059 0.007 0.000 1.124 659 L HN 0.932 nan 8.230 nan 0.000 0.456 660 S N 2.645 118.421 115.700 0.126 0.000 2.617 660 S HA 0.167 4.636 4.470 -0.002 0.000 0.259 660 S C 0.975 175.699 174.600 0.208 0.000 1.301 660 S CA -0.407 57.868 58.200 0.126 0.000 0.984 660 S CB 0.918 64.176 63.200 0.097 0.000 0.954 660 S HN 0.635 nan 8.310 nan 0.000 0.572 661 R N 0.394 120.977 120.500 0.139 0.000 2.075 661 R HA 0.239 4.577 4.340 -0.002 0.000 0.226 661 R C 0.847 177.264 176.300 0.196 0.000 1.114 661 R CA 1.179 57.365 56.100 0.143 0.000 0.972 661 R CB -0.353 29.989 30.300 0.069 0.000 0.869 661 R HN 0.768 nan 8.270 nan 0.000 0.437 662 A N 0.457 123.275 122.820 -0.003 0.000 2.486 662 A HA 0.591 4.910 4.320 -0.002 0.000 0.289 662 A C -2.623 174.563 177.584 -0.663 0.000 1.176 662 A CA -1.935 49.899 52.037 -0.338 0.000 0.757 662 A CB 1.248 20.170 19.000 -0.129 0.000 1.337 662 A HN -0.171 nan 8.150 nan 0.000 0.423 663 P HA 0.233 nan 4.420 nan 0.000 0.270 663 P C 0.767 177.982 177.300 -0.142 0.000 1.223 663 P CA 0.763 63.635 63.100 -0.379 0.000 0.785 663 P CB 0.685 32.267 31.700 -0.198 0.000 0.923 664 A N 1.780 124.574 122.820 -0.044 0.000 1.978 664 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 664 A C 1.941 179.556 177.584 0.051 0.000 1.170 664 A CA 2.278 54.332 52.037 0.027 0.000 0.636 664 A CB -1.650 17.375 19.000 0.041 0.000 0.810 664 A HN 0.605 nan 8.150 nan 0.000 0.448 665 S N -1.227 114.488 115.700 0.025 0.000 2.522 665 S HA 0.041 4.509 4.470 -0.002 0.000 0.227 665 S C 1.559 176.166 174.600 0.011 0.000 0.986 665 S CA 1.107 59.325 58.200 0.029 0.000 0.929 665 S CB -0.008 63.203 63.200 0.019 0.000 0.769 665 S HN 0.416 nan 8.310 nan 0.000 0.529 666 S N 0.507 116.201 115.700 -0.011 0.000 2.564 666 S HA 0.241 4.710 4.470 -0.002 0.000 0.231 666 S C 0.343 174.940 174.600 -0.005 0.000 1.067 666 S CA -0.293 57.897 58.200 -0.017 0.000 0.908 666 S CB -0.037 63.138 63.200 -0.041 0.000 0.809 666 S HN 0.510 nan 8.310 nan 0.000 0.491 667 E N 2.736 122.936 120.200 0.001 0.000 2.406 667 E HA 0.223 4.572 4.350 -0.002 0.000 0.258 667 E C -0.125 176.523 176.600 0.080 0.000 1.043 667 E CA 0.302 56.724 56.400 0.037 0.000 0.929 667 E CB 0.435 30.164 29.700 0.047 0.000 0.969 667 E HN 0.109 nan 8.360 nan 0.000 0.462 668 T N 3.550 118.145 114.554 0.069 0.000 2.940 668 T HA 0.764 5.113 4.350 -0.002 0.000 0.288 668 T C -1.256 173.530 174.700 0.143 0.000 1.045 668 T CA -0.586 61.537 62.100 0.038 0.000 1.018 668 T CB 0.247 69.100 68.868 -0.025 0.000 1.151 668 T HN 0.402 nan 8.240 nan 0.000 0.529 669 F N -0.376 119.585 119.950 0.018 0.000 2.741 669 F HA 0.825 5.351 4.527 -0.002 0.000 0.313 669 F C -1.469 174.342 175.800 0.019 0.000 1.153 669 F CA -1.122 56.881 58.000 0.005 0.000 0.931 669 F CB 1.124 40.111 39.000 -0.021 0.000 1.335 669 F HN 0.543 nan 8.300 nan 0.000 0.460 670 E N 0.123 120.509 120.200 0.311 0.000 2.317 670 E HA 0.479 4.828 4.350 -0.002 0.000 0.270 670 E C -2.004 174.797 176.600 0.335 0.000 0.885 670 E CA -1.002 55.504 56.400 0.177 0.000 0.760 670 E CB 2.720 32.469 29.700 0.082 0.000 1.227 670 E HN 0.751 nan 8.360 nan 0.000 0.434 671 H N 0.726 119.876 119.070 0.133 0.000 3.046 671 H HA 0.178 4.733 4.556 -0.002 0.000 0.363 671 H C -1.074 174.291 175.328 0.060 0.000 1.203 671 H CA -0.472 55.644 56.048 0.113 0.000 1.169 671 H CB 1.106 30.964 29.762 0.161 0.000 1.851 671 H HN 0.453 nan 8.280 nan 0.000 0.546 672 D N 3.051 123.115 120.400 -0.560 0.000 2.860 672 D HA -0.166 4.472 4.640 -0.002 0.000 0.229 672 D C 0.871 177.095 176.300 -0.127 0.000 1.169 672 D CA 2.186 55.979 54.000 -0.345 0.000 0.737 672 D CB -1.347 39.290 40.800 -0.271 0.000 1.080 672 D HN 1.166 nan 8.370 nan 0.000 0.424 673 G N -0.553 108.198 108.800 -0.082 0.000 2.212 673 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.255 673 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.255 673 G C 0.030 174.920 174.900 -0.017 0.000 1.062 673 G CA 0.587 45.666 45.100 -0.035 0.000 0.815 673 G HN 0.489 nan 8.290 nan 0.000 0.497 674 K N -0.658 119.741 120.400 -0.002 0.000 2.464 674 K HA 0.490 4.809 4.320 -0.002 0.000 0.253 674 K C -0.387 176.191 176.600 -0.037 0.000 0.933 674 K CA -0.960 55.320 56.287 -0.011 0.000 0.801 674 K CB 2.300 34.801 32.500 0.001 0.000 1.271 674 K HN 0.088 nan 8.250 nan 0.000 0.430 675 K N 2.223 122.586 120.400 -0.062 0.000 2.183 675 K HA 0.478 4.797 4.320 -0.002 0.000 0.274 675 K C -1.161 175.333 176.600 -0.177 0.000 1.009 675 K CA -0.537 55.682 56.287 -0.112 0.000 0.888 675 K CB 1.112 33.572 32.500 -0.067 0.000 1.078 675 K HN 0.304 nan 8.250 nan 0.000 0.459 676 V N 2.090 121.788 119.914 -0.360 0.000 3.087 676 V HA 0.294 4.413 4.120 -0.002 0.000 0.306 676 V C -0.231 175.598 176.094 -0.442 0.000 1.187 676 V CA -1.059 61.017 62.300 -0.373 0.000 0.999 676 V CB 2.105 33.682 31.823 -0.410 0.000 1.049 676 V HN 0.979 nan 8.190 nan 0.000 0.431 677 T N -0.117 114.337 114.554 -0.167 0.000 2.918 677 T HA 0.592 4.940 4.350 -0.002 0.000 0.283 677 T C 1.183 175.964 174.700 0.134 0.000 1.001 677 T CA -0.473 61.610 62.100 -0.028 0.000 1.041 677 T CB 1.067 69.956 68.868 0.034 0.000 1.028 677 T HN 0.401 nan 8.240 nan 0.000 0.511 678 I N 1.280 122.025 120.570 0.291 0.000 2.163 678 I HA -0.156 4.013 4.170 -0.002 0.000 0.243 678 I C 3.034 179.472 176.117 0.536 0.000 1.085 678 I CA 1.702 63.310 61.300 0.514 0.000 1.347 678 I CB -0.889 37.348 38.000 0.394 0.000 1.044 678 I HN 0.890 nan 8.210 nan 0.000 0.408 679 A N 0.170 123.177 122.820 0.312 0.000 1.865 679 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 679 A C 2.511 180.280 177.584 0.308 0.000 1.191 679 A CA 2.477 54.672 52.037 0.263 0.000 0.623 679 A CB -1.047 18.032 19.000 0.131 0.000 0.826 679 A HN 0.452 nan 8.150 nan 0.000 0.444 680 S N -1.738 114.096 115.700 0.224 0.000 2.359 680 S HA -0.281 4.188 4.470 -0.002 0.000 0.222 680 S C 1.928 176.679 174.600 0.251 0.000 1.038 680 S CA 2.026 60.337 58.200 0.185 0.000 1.051 680 S CB -0.702 62.555 63.200 0.095 0.000 0.944 680 S HN 0.663 nan 8.310 nan 0.000 0.433 681 Y N 0.898 121.316 120.300 0.196 0.000 2.081 681 Y HA -0.177 4.371 4.550 -0.002 0.000 0.280 681 Y C 1.905 177.910 175.900 0.175 0.000 1.163 681 Y CA 2.157 60.361 58.100 0.173 0.000 1.135 681 Y CB -0.941 37.674 38.460 0.258 0.000 0.970 681 Y HN 0.363 nan 8.280 nan 0.000 0.498 682 F N -0.656 119.434 119.950 0.232 0.000 2.095 682 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 682 F C 2.655 178.540 175.800 0.140 0.000 1.104 682 F CA 2.202 60.345 58.000 0.240 0.000 1.232 682 F CB -1.095 38.135 39.000 0.382 0.000 0.987 682 F HN 0.240 nan 8.300 nan 0.000 0.475 683 H N 0.086 119.295 119.070 0.233 0.000 2.319 683 H HA -0.199 4.356 4.556 -0.002 0.000 0.297 683 H C 2.405 177.744 175.328 0.018 0.000 1.097 683 H CA 2.171 58.286 56.048 0.111 0.000 1.285 683 H CB -0.460 29.347 29.762 0.075 0.000 1.368 683 H HN 0.201 nan 8.280 nan 0.000 0.495 684 S N -0.189 115.460 115.700 -0.084 0.000 2.442 684 S HA -0.109 4.360 4.470 -0.002 0.000 0.236 684 S C 1.588 176.020 174.600 -0.280 0.000 1.007 684 S CA 0.834 58.912 58.200 -0.203 0.000 0.965 684 S CB -0.040 63.054 63.200 -0.177 0.000 0.773 684 S HN 0.374 nan 8.310 nan 0.000 0.504 685 R N 1.404 121.714 120.500 -0.316 0.000 2.480 685 R HA 0.305 4.644 4.340 -0.002 0.000 0.277 685 R C -0.267 176.033 176.300 -0.001 0.000 1.008 685 R CA 0.192 56.126 56.100 -0.277 0.000 1.090 685 R CB -1.469 28.479 30.300 -0.586 0.000 1.234 685 R HN 0.577 nan 8.270 nan 0.000 0.549 686 N N -0.123 118.547 118.700 -0.050 0.000 2.741 686 N HA -0.276 4.463 4.740 -0.002 0.000 0.250 686 N C -1.048 174.562 175.510 0.167 0.000 1.115 686 N CA 0.811 53.861 53.050 -0.001 0.000 0.724 686 N CB -1.371 37.122 38.487 0.010 0.000 1.090 686 N HN 0.374 nan 8.380 nan 0.000 0.558 687 Y N -0.395 119.993 120.300 0.146 0.000 2.584 687 Y HA 0.380 4.928 4.550 -0.002 0.000 0.358 687 Y C -2.684 173.373 175.900 0.263 0.000 1.028 687 Y CA -2.272 55.958 58.100 0.216 0.000 1.148 687 Y CB 1.200 39.855 38.460 0.326 0.000 1.126 687 Y HN -0.107 nan 8.280 nan 0.000 0.658 688 P HA 0.019 nan 4.420 nan 0.000 0.261 688 P C -0.306 176.940 177.300 -0.090 0.000 1.203 688 P CA 0.535 63.681 63.100 0.077 0.000 0.767 688 P CB 0.485 32.222 31.700 0.062 0.000 0.785 689 L N 3.471 124.704 121.223 0.015 0.000 2.485 689 L HA -0.012 4.326 4.340 -0.002 0.000 0.275 689 L C 1.970 178.723 176.870 -0.195 0.000 1.207 689 L CA 0.091 54.874 54.840 -0.094 0.000 0.855 689 L CB 0.256 42.255 42.059 -0.100 0.000 1.114 689 L HN 0.365 nan 8.230 nan 0.000 0.485 690 K N 2.816 123.009 120.400 -0.345 0.000 2.057 690 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 690 K C 0.204 176.378 176.600 -0.710 0.000 1.049 690 K CA 1.593 57.494 56.287 -0.644 0.000 0.931 690 K CB 0.089 32.003 32.500 -0.977 0.000 0.714 690 K HN 0.403 nan 8.250 nan 0.000 0.440 691 F N 0.139 120.080 119.950 -0.015 0.000 2.471 691 F HA 0.363 4.888 4.527 -0.002 0.000 0.318 691 F C -2.162 173.634 175.800 -0.006 0.000 1.308 691 F CA -2.747 55.249 58.000 -0.006 0.000 1.162 691 F CB 1.293 40.297 39.000 0.007 0.000 1.383 691 F HN -0.031 nan 8.300 nan 0.000 0.552 692 P HA -0.231 nan 4.420 nan 0.000 0.218 692 P C 1.235 178.578 177.300 0.071 0.000 1.146 692 P CA 1.407 64.546 63.100 0.066 0.000 0.813 692 P CB 0.151 31.874 31.700 0.039 0.000 0.778 693 Q N -1.325 118.532 119.800 0.095 0.000 2.444 693 Q HA 0.070 4.409 4.340 -0.002 0.000 0.206 693 Q C 0.579 176.630 176.000 0.084 0.000 0.948 693 Q CA 0.452 56.298 55.803 0.071 0.000 0.946 693 Q CB -1.165 27.617 28.738 0.074 0.000 1.027 693 Q HN 0.248 nan 8.270 nan 0.000 0.513 694 L N 1.440 122.732 121.223 0.114 0.000 2.418 694 L HA 0.269 4.608 4.340 -0.002 0.000 0.265 694 L C -0.050 176.891 176.870 0.118 0.000 1.143 694 L CA -0.838 54.085 54.840 0.139 0.000 0.809 694 L CB 0.584 42.720 42.059 0.128 0.000 1.124 694 L HN 0.185 nan 8.230 nan 0.000 0.456 695 H N -0.433 118.662 119.070 0.041 0.000 2.615 695 H HA 0.199 4.753 4.556 -0.002 0.000 0.363 695 H C -0.204 175.149 175.328 0.042 0.000 1.148 695 H CA -0.324 55.747 56.048 0.038 0.000 1.401 695 H CB 0.823 30.600 29.762 0.025 0.000 1.461 695 H HN 0.543 nan 8.280 nan 0.000 0.588 696 C N 1.971 121.346 119.300 0.125 0.000 2.345 696 C HA 0.382 4.841 4.460 -0.002 0.000 0.369 696 C C 0.327 175.363 174.990 0.077 0.000 1.273 696 C CA -0.959 58.108 59.018 0.082 0.000 2.310 696 C CB 0.270 28.034 27.740 0.041 0.000 2.219 696 C HN 0.554 nan 8.230 nan 0.000 0.587 697 L N 2.479 123.729 121.223 0.044 0.000 2.276 697 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 697 L C 0.060 176.918 176.870 -0.020 0.000 1.061 697 L CA 0.021 54.880 54.840 0.030 0.000 0.807 697 L CB 0.189 42.269 42.059 0.035 0.000 1.177 697 L HN 0.664 nan 8.230 nan 0.000 0.429 698 N N 2.650 121.347 118.700 -0.006 0.000 2.408 698 N HA 0.173 4.912 4.740 -0.002 0.000 0.257 698 N C 0.110 175.592 175.510 -0.046 0.000 1.064 698 N CA -0.250 52.782 53.050 -0.030 0.000 0.952 698 N CB 1.408 39.894 38.487 -0.003 0.000 1.093 698 N HN 0.365 nan 8.380 nan 0.000 0.490 699 V N 2.045 121.899 119.914 -0.101 0.000 3.578 699 V HA 0.314 4.433 4.120 -0.002 0.000 0.290 699 V C 1.283 177.350 176.094 -0.045 0.000 1.376 699 V CA 0.011 62.259 62.300 -0.085 0.000 1.083 699 V CB -0.267 31.416 31.823 -0.233 0.000 0.911 699 V HN 0.794 nan 8.190 nan 0.000 0.433 700 G N 1.612 110.378 108.800 -0.056 0.000 2.239 700 G HA2 0.089 4.047 3.960 -0.002 0.000 0.278 700 G HA3 0.089 4.047 3.960 -0.002 0.000 0.278 700 G C 1.275 176.171 174.900 -0.007 0.000 1.071 700 G CA 0.756 45.836 45.100 -0.033 0.000 1.198 700 G HN 0.552 nan 8.290 nan 0.000 0.410 701 S N 1.914 117.619 115.700 0.008 0.000 2.372 701 S HA -0.192 4.277 4.470 -0.002 0.000 0.227 701 S C 1.744 176.348 174.600 0.006 0.000 1.044 701 S CA 1.529 59.738 58.200 0.014 0.000 1.050 701 S CB -0.445 62.767 63.200 0.019 0.000 0.901 701 S HN 1.102 nan 8.310 nan 0.000 0.447 702 S N 0.664 116.365 115.700 0.002 0.000 2.694 702 S HA 0.559 5.028 4.470 -0.002 0.000 0.286 702 S C 0.962 175.562 174.600 -0.001 0.000 1.080 702 S CA -0.582 57.619 58.200 0.001 0.000 0.953 702 S CB -0.028 63.172 63.200 0.001 0.000 1.313 702 S HN 0.139 nan 8.310 nan 0.000 0.555 703 I N 0.671 121.241 120.570 0.000 0.000 3.241 703 I HA 0.063 4.232 4.170 -0.002 0.000 0.280 703 I C 0.271 176.387 176.117 -0.002 0.000 1.320 703 I CA 0.827 62.127 61.300 0.001 0.000 1.413 703 I CB -1.761 36.240 38.000 0.003 0.000 1.060 703 I HN 0.419 nan 8.210 nan 0.000 0.500 704 K N 2.486 122.883 120.400 -0.006 0.000 2.206 704 K HA 0.197 4.515 4.320 -0.002 0.000 0.268 704 K C 0.576 177.162 176.600 -0.023 0.000 1.111 704 K CA -0.058 56.221 56.287 -0.013 0.000 0.955 704 K CB 0.626 33.117 32.500 -0.014 0.000 1.406 704 K HN 0.200 nan 8.250 nan 0.000 0.427 705 S N 2.334 118.020 115.700 -0.024 0.000 2.585 705 S HA 0.441 4.910 4.470 -0.002 0.000 0.273 705 S C 0.372 174.928 174.600 -0.073 0.000 1.339 705 S CA -0.531 57.647 58.200 -0.037 0.000 1.028 705 S CB 0.663 63.850 63.200 -0.021 0.000 0.906 705 S HN 0.450 nan 8.310 nan 0.000 0.528 706 I N 2.248 122.757 120.570 -0.101 0.000 2.503 706 I HA 0.282 4.450 4.170 -0.002 0.000 0.282 706 I C -0.942 175.066 176.117 -0.183 0.000 1.059 706 I CA -0.440 60.757 61.300 -0.172 0.000 1.081 706 I CB 1.377 39.254 38.000 -0.204 0.000 1.210 706 I HN 0.521 nan 8.210 nan 0.000 0.450 707 L N 6.962 128.091 121.223 -0.156 0.000 2.282 707 L HA 0.590 4.928 4.340 -0.002 0.000 0.288 707 L C -0.663 176.125 176.870 -0.137 0.000 1.033 707 L CA -0.599 54.178 54.840 -0.106 0.000 0.807 707 L CB 1.357 43.401 42.059 -0.025 0.000 1.209 707 L HN 0.414 nan 8.230 nan 0.000 0.423 708 L N 5.436 126.574 121.223 -0.140 0.000 2.362 708 L HA 0.491 4.830 4.340 -0.002 0.000 0.275 708 L C -2.235 174.638 176.870 0.005 0.000 0.998 708 L CA -1.964 52.793 54.840 -0.138 0.000 0.820 708 L CB 2.412 44.297 42.059 -0.289 0.000 1.270 708 L HN 0.340 nan 8.230 nan 0.000 0.415 709 P HA 0.118 nan 4.420 nan 0.000 0.271 709 P C 1.068 178.427 177.300 0.098 0.000 1.233 709 P CA -0.042 63.074 63.100 0.026 0.000 0.764 709 P CB 0.939 32.554 31.700 -0.142 0.000 0.825 710 I N 3.327 123.966 120.570 0.115 0.000 2.229 710 I HA -0.339 3.830 4.170 -0.002 0.000 0.250 710 I C 2.274 178.488 176.117 0.160 0.000 1.096 710 I CA 1.888 63.273 61.300 0.143 0.000 1.358 710 I CB -0.699 37.386 38.000 0.143 0.000 1.047 710 I HN 0.459 nan 8.210 nan 0.000 0.422 711 E N 1.339 121.645 120.200 0.178 0.000 2.333 711 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 711 E C 1.585 178.249 176.600 0.107 0.000 1.007 711 E CA 0.968 57.475 56.400 0.180 0.000 0.845 711 E CB -0.259 29.552 29.700 0.185 0.000 0.766 711 E HN 0.578 nan 8.360 nan 0.000 0.507 712 L N 0.828 122.106 121.223 0.092 0.000 2.818 712 L HA 0.300 4.639 4.340 -0.002 0.000 0.243 712 L C -0.201 176.689 176.870 0.034 0.000 1.185 712 L CA -0.591 54.253 54.840 0.007 0.000 0.988 712 L CB 0.516 42.561 42.059 -0.024 0.000 1.292 712 L HN 0.163 nan 8.230 nan 0.000 0.519 713 C N -0.649 118.716 119.300 0.108 0.000 2.779 713 C HA 0.831 5.290 4.460 -0.002 0.000 0.314 713 C C 0.462 175.502 174.990 0.083 0.000 1.231 713 C CA -0.697 58.396 59.018 0.125 0.000 1.652 713 C CB 1.847 29.687 27.740 0.168 0.000 2.198 713 C HN 0.494 nan 8.230 nan 0.000 0.483 714 S N 0.420 116.153 115.700 0.056 0.000 2.625 714 S 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