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 2bmq_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQNLVSEAGL TQKLLIHGDK ELFQHELKTI FARNWLFLTH DSLIPSPGDY DATA SEQUENCE VKAKMGVDEV IVSRQNDGSV RAFLNVCRHR GKTLVHAEAG NAKGFVCGYH DATA SEQUENCE GWGYGSNGEL QSVPFEKELY GDAIKKKCLG LKEVPRIESF HGFIYGCFDA DATA SEQUENCE EAPPLIDYLG DAAWYLEPTF KYSGGLELVG PPGKVVVKAN WKSFAENFVG DATA SEQUENCE DGYHVGWTHA AALRAGQSVF SSIAGNAKLP PEGAGLQMTS KYGSGMGVFW DATA SEQUENCE GYYSGNFSAD MIPDLMAFGA AKQEKLAKEI GDVRARIYRS FLNGTIFPNN DATA SEQUENCE SFLTGSAAFR VWNPIDENTT EVWTYAFVEK DMPEDLKRRV ADAVQRSIGP DATA SEQUENCE AGFWESDDNE NMETMSQNGK KYQSSNIDQI ASLGFGKDVY GDECYPGVVG DATA SEQUENCE KSAIGETSYR GFYRAYQAHI SSSNWAEFEN ASRNWHI 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.881 175.900 -0.032 0.000 1.272 3 Y CA 0.000 58.055 58.100 -0.074 0.000 1.940 3 Y CB 0.000 38.366 38.460 -0.157 0.000 1.050 4 Q N 1.111 120.946 119.800 0.060 0.000 2.167 4 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 4 Q C 0.360 176.383 176.000 0.038 0.000 0.970 4 Q CA 1.185 57.014 55.803 0.042 0.000 0.855 4 Q CB 0.051 28.792 28.738 0.004 0.000 0.911 4 Q HN 0.322 nan 8.270 nan 0.000 0.438 5 N N 0.009 118.727 118.700 0.030 0.000 2.599 5 N HA 0.184 4.924 4.740 -0.000 0.000 0.309 5 N C 0.278 175.806 175.510 0.031 0.000 1.743 5 N CA 0.085 53.149 53.050 0.023 0.000 0.918 5 N CB 0.906 39.393 38.487 0.001 0.000 1.339 5 N HN 0.170 nan 8.380 nan 0.000 0.493 6 L N -0.469 120.796 121.223 0.068 0.000 2.270 6 L HA 0.189 4.529 4.340 -0.000 0.000 0.210 6 L C 0.348 177.250 176.870 0.053 0.000 1.104 6 L CA 0.766 55.651 54.840 0.076 0.000 0.804 6 L CB 0.333 42.484 42.059 0.154 0.000 0.937 6 L HN -0.084 nan 8.230 nan 0.000 0.450 7 V N -0.477 119.483 119.914 0.077 0.000 2.540 7 V HA 0.294 4.414 4.120 -0.000 0.000 0.302 7 V C 0.192 176.308 176.094 0.037 0.000 1.035 7 V CA -0.786 61.550 62.300 0.059 0.000 0.873 7 V CB 1.860 33.781 31.823 0.162 0.000 0.992 7 V HN 0.235 nan 8.190 nan 0.000 0.428 8 S N 2.987 118.688 115.700 0.002 0.000 2.655 8 S HA 0.468 4.938 4.470 -0.000 0.000 0.265 8 S C -0.038 174.562 174.600 -0.001 0.000 1.240 8 S CA -0.755 57.439 58.200 -0.011 0.000 0.986 8 S CB 0.552 63.726 63.200 -0.043 0.000 0.985 8 S HN 0.717 nan 8.310 nan 0.000 0.562 9 E N 0.390 120.587 120.200 -0.005 0.000 2.481 9 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 9 E C 0.961 177.570 176.600 0.015 0.000 0.992 9 E CA 0.652 57.059 56.400 0.012 0.000 0.938 9 E CB -0.035 29.676 29.700 0.019 0.000 0.933 9 E HN 1.135 nan 8.360 nan 0.000 0.453 10 A N 2.979 125.835 122.820 0.059 0.000 2.861 10 A HA -0.240 4.080 4.320 -0.000 0.000 0.261 10 A C 1.489 179.124 177.584 0.085 0.000 1.351 10 A CA 1.137 53.240 52.037 0.110 0.000 0.904 10 A CB -2.410 16.733 19.000 0.239 0.000 1.076 10 A HN 1.598 nan 8.150 nan 0.000 0.729 11 G N -2.647 106.200 108.800 0.078 0.000 2.225 11 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.267 11 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.267 11 G C 0.694 175.619 174.900 0.042 0.000 1.024 11 G CA 1.001 46.177 45.100 0.127 0.000 0.784 11 G HN 1.817 nan 8.290 nan 0.000 0.507 12 L N 0.641 121.800 121.223 -0.106 0.000 2.093 12 L HA 0.272 4.612 4.340 -0.000 0.000 0.208 12 L C 1.776 178.544 176.870 -0.169 0.000 1.085 12 L CA 2.729 57.410 54.840 -0.264 0.000 0.755 12 L CB -0.177 41.590 42.059 -0.486 0.000 0.904 12 L HN 0.763 nan 8.230 nan 0.000 0.435 13 T N -2.668 111.814 114.554 -0.120 0.000 2.906 13 T HA 0.734 5.084 4.350 -0.000 0.000 0.295 13 T C -0.731 173.897 174.700 -0.120 0.000 1.075 13 T CA -0.825 61.207 62.100 -0.113 0.000 1.005 13 T CB 2.132 70.938 68.868 -0.103 0.000 1.136 13 T HN 0.057 nan 8.240 nan 0.000 0.498 14 Q N 0.869 120.571 119.800 -0.163 0.000 2.372 14 Q HA 0.520 4.860 4.340 -0.000 0.000 0.273 14 Q C -0.937 174.978 176.000 -0.141 0.000 1.078 14 Q CA -1.002 54.671 55.803 -0.218 0.000 0.806 14 Q CB 1.913 30.357 28.738 -0.491 0.000 1.332 14 Q HN 0.422 nan 8.270 nan 0.000 0.435 15 K N 1.777 122.115 120.400 -0.104 0.000 2.416 15 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 15 K C 0.709 177.269 176.600 -0.066 0.000 1.037 15 K CA -0.117 56.128 56.287 -0.070 0.000 0.995 15 K CB 0.769 33.243 32.500 -0.042 0.000 0.938 15 K HN 0.600 nan 8.250 nan 0.000 0.475 16 L N 5.223 126.428 121.223 -0.031 0.000 2.127 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 16 L C 1.884 178.777 176.870 0.038 0.000 1.089 16 L CA 1.526 56.386 54.840 0.035 0.000 0.757 16 L CB -0.746 41.317 42.059 0.007 0.000 0.899 16 L HN 0.712 nan 8.230 nan 0.000 0.434 17 L N -0.940 120.279 121.223 -0.007 0.000 2.189 17 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 17 L C 2.351 179.220 176.870 -0.002 0.000 1.097 17 L CA 2.295 57.138 54.840 0.005 0.000 0.764 17 L CB -1.509 40.550 42.059 -0.000 0.000 0.900 17 L HN 0.445 nan 8.230 nan 0.000 0.436 18 I N -2.585 117.933 120.570 -0.087 0.000 2.454 18 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 18 I C 1.867 177.824 176.117 -0.266 0.000 1.156 18 I CA 1.425 62.627 61.300 -0.164 0.000 1.433 18 I CB -1.001 36.836 38.000 -0.271 0.000 1.082 18 I HN 0.334 nan 8.210 nan 0.000 0.432 19 H N 0.954 120.002 119.070 -0.035 0.000 2.539 19 H HA 0.287 4.842 4.556 -0.000 0.000 0.267 19 H C 1.799 177.125 175.328 -0.004 0.000 0.982 19 H CA 0.911 56.926 56.048 -0.055 0.000 1.146 19 H CB 0.683 30.383 29.762 -0.103 0.000 1.382 19 H HN 0.624 nan 8.280 nan 0.000 0.577 20 G N -0.546 108.313 108.800 0.097 0.000 2.799 20 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.201 20 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.201 20 G C 0.115 175.072 174.900 0.094 0.000 1.142 20 G CA -0.204 44.947 45.100 0.085 0.000 0.910 20 G HN 0.157 nan 8.290 nan 0.000 0.710 21 D N 1.261 121.731 120.400 0.116 0.000 2.371 21 D HA 0.103 4.743 4.640 -0.000 0.000 0.256 21 D C 1.192 177.606 176.300 0.190 0.000 1.193 21 D CA -0.039 54.045 54.000 0.141 0.000 0.881 21 D CB 1.549 42.440 40.800 0.150 0.000 1.143 21 D HN 0.185 nan 8.370 nan 0.000 0.473 22 K N 3.569 124.066 120.400 0.161 0.000 2.025 22 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 22 K C 1.492 178.247 176.600 0.259 0.000 1.049 22 K CA 1.197 57.593 56.287 0.181 0.000 0.933 22 K CB 0.191 32.764 32.500 0.121 0.000 0.714 22 K HN 0.459 nan 8.250 nan 0.000 0.438 23 E N 0.399 120.736 120.200 0.229 0.000 2.150 23 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 23 E C 1.955 178.741 176.600 0.310 0.000 0.985 23 E CA 0.870 57.422 56.400 0.254 0.000 0.814 23 E CB -0.054 29.779 29.700 0.223 0.000 0.752 23 E HN 0.217 nan 8.360 nan 0.000 0.466 24 L N 0.459 121.875 121.223 0.322 0.000 2.093 24 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 24 L C 2.007 179.059 176.870 0.302 0.000 1.085 24 L CA 1.431 56.439 54.840 0.280 0.000 0.755 24 L CB -0.488 41.746 42.059 0.291 0.000 0.904 24 L HN 0.061 nan 8.230 nan 0.000 0.435 25 F N -0.118 119.967 119.950 0.225 0.000 2.095 25 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 25 F C 2.445 178.370 175.800 0.207 0.000 1.104 25 F CA 1.804 59.960 58.000 0.261 0.000 1.232 25 F CB -0.248 38.889 39.000 0.227 0.000 0.987 25 F HN 0.165 nan 8.300 nan 0.000 0.475 26 Q N -0.530 119.438 119.800 0.279 0.000 2.096 26 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 26 Q C 2.169 178.192 176.000 0.038 0.000 0.982 26 Q CA 2.108 57.992 55.803 0.134 0.000 0.850 26 Q CB -1.052 27.803 28.738 0.195 0.000 0.901 26 Q HN 0.631 nan 8.270 nan 0.000 0.422 27 H N 0.889 119.932 119.070 -0.045 0.000 2.389 27 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 27 H C 1.663 176.885 175.328 -0.178 0.000 1.081 27 H CA 1.666 57.610 56.048 -0.174 0.000 1.345 27 H CB 0.285 29.758 29.762 -0.482 0.000 1.393 27 H HN 0.304 nan 8.280 nan 0.000 0.520 28 E N 0.042 120.175 120.200 -0.111 0.000 2.110 28 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 28 E C 2.224 178.776 176.600 -0.080 0.000 0.988 28 E CA 1.082 57.438 56.400 -0.074 0.000 0.804 28 E CB -0.009 29.831 29.700 0.235 0.000 0.745 28 E HN 0.499 nan 8.360 nan 0.000 0.458 29 L N 0.847 121.982 121.223 -0.145 0.000 2.083 29 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 29 L C 2.243 179.037 176.870 -0.127 0.000 1.083 29 L CA 1.263 56.033 54.840 -0.116 0.000 0.752 29 L CB -0.343 41.582 42.059 -0.223 0.000 0.899 29 L HN 0.057 nan 8.230 nan 0.000 0.433 30 K N -0.744 119.537 120.400 -0.199 0.000 2.228 30 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 30 K C 1.813 178.242 176.600 -0.284 0.000 1.051 30 K CA 1.680 57.834 56.287 -0.222 0.000 0.960 30 K CB 0.067 32.439 32.500 -0.214 0.000 0.743 30 K HN 0.462 nan 8.250 nan 0.000 0.458 31 T N -2.709 111.615 114.554 -0.383 0.000 2.966 31 T HA 0.213 4.562 4.350 -0.000 0.000 0.254 31 T C 1.595 176.042 174.700 -0.421 0.000 0.961 31 T CA -0.346 61.505 62.100 -0.415 0.000 0.915 31 T CB 0.286 68.816 68.868 -0.564 0.000 1.186 31 T HN -0.143 nan 8.240 nan 0.000 0.505 32 I N -0.013 120.306 120.570 -0.418 0.000 2.900 32 I HA 0.351 4.521 4.170 -0.000 0.000 0.251 32 I C 1.741 177.477 176.117 -0.635 0.000 1.102 32 I CA 0.545 61.495 61.300 -0.585 0.000 1.457 32 I CB -0.942 36.662 38.000 -0.660 0.000 1.285 32 I HN 0.146 nan 8.210 nan 0.000 0.459 33 F N 1.488 121.268 119.950 -0.282 0.000 2.512 33 F HA 0.125 4.652 4.527 -0.000 0.000 0.296 33 F C 2.486 178.241 175.800 -0.075 0.000 1.110 33 F CA 0.817 58.685 58.000 -0.220 0.000 1.446 33 F CB -0.451 38.392 39.000 -0.262 0.000 1.092 33 F HN -0.014 nan 8.300 nan 0.000 0.554 34 A N 0.580 123.408 122.820 0.013 0.000 2.119 34 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 34 A C 2.147 179.727 177.584 -0.007 0.000 1.152 34 A CA 1.298 53.351 52.037 0.026 0.000 0.708 34 A CB -0.471 18.470 19.000 -0.098 0.000 0.805 34 A HN 0.471 nan 8.150 nan 0.000 0.460 35 R N -1.777 118.635 120.500 -0.147 0.000 2.453 35 R HA 0.201 4.541 4.340 -0.000 0.000 0.233 35 R C -0.339 175.919 176.300 -0.070 0.000 0.895 35 R CA -0.249 55.758 56.100 -0.156 0.000 1.028 35 R CB 0.078 30.131 30.300 -0.412 0.000 1.255 35 R HN 0.293 nan 8.270 nan 0.000 0.571 36 N N 0.412 119.006 118.700 -0.176 0.000 2.476 36 N HA 0.120 4.860 4.740 -0.000 0.000 0.276 36 N C -1.179 174.186 175.510 -0.241 0.000 1.204 36 N CA -0.386 52.625 53.050 -0.066 0.000 0.974 36 N CB 0.609 39.124 38.487 0.047 0.000 1.204 36 N HN 0.027 nan 8.380 nan 0.000 0.543 37 W N 1.124 122.211 121.300 -0.355 0.000 2.266 37 W HA 0.362 5.021 4.660 -0.000 0.000 0.317 37 W C -0.027 176.487 176.519 -0.009 0.000 1.310 37 W CA -0.327 56.816 57.345 -0.336 0.000 1.207 37 W CB 0.350 29.367 29.460 -0.737 0.000 1.199 37 W HN 0.083 nan 8.180 nan 0.000 0.544 38 L N 4.591 125.993 121.223 0.298 0.000 2.386 38 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 38 L C -0.390 176.597 176.870 0.195 0.000 0.993 38 L CA -1.344 53.627 54.840 0.219 0.000 0.819 38 L CB 1.193 43.257 42.059 0.009 0.000 1.294 38 L HN 0.203 nan 8.230 nan 0.000 0.414 39 F N 2.676 122.594 119.950 -0.055 0.000 2.495 39 F HA 0.242 4.769 4.527 0.000 0.000 0.365 39 F C 0.342 175.980 175.800 -0.271 0.000 1.090 39 F CA 0.110 57.850 58.000 -0.434 0.000 1.235 39 F CB 0.554 39.364 39.000 -0.317 0.000 1.119 39 F HN 0.348 nan 8.300 nan 0.000 0.562 40 L N 2.658 123.130 121.223 -1.251 0.000 2.546 40 L HA 0.292 4.632 4.340 -0.000 0.000 0.182 40 L C 0.731 176.944 176.870 -1.095 0.000 1.167 40 L CA 0.509 54.816 54.840 -0.887 0.000 0.845 40 L CB -0.135 41.630 42.059 -0.490 0.000 1.134 40 L HN 0.669 nan 8.230 nan 0.000 0.500 41 T N -2.842 110.993 114.554 -1.198 0.000 2.658 41 T HA 0.254 4.604 4.350 -0.000 0.000 0.305 41 T C -1.934 172.591 174.700 -0.291 0.000 1.551 41 T CA -0.546 61.194 62.100 -0.600 0.000 0.985 41 T CB 1.281 70.015 68.868 -0.223 0.000 1.731 41 T HN 0.174 nan 8.240 nan 0.000 0.486 42 H N 0.757 119.693 119.070 -0.223 0.000 2.573 42 H HA 0.366 4.922 4.556 -0.000 0.000 0.351 42 H C 0.365 175.550 175.328 -0.239 0.000 1.163 42 H CA -0.414 55.442 56.048 -0.321 0.000 1.205 42 H CB 2.072 31.507 29.762 -0.545 0.000 1.605 42 H HN 0.686 nan 8.280 nan 0.000 0.525 43 D N 1.711 121.802 120.400 -0.516 0.000 2.172 43 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 43 D C 1.876 178.167 176.300 -0.014 0.000 0.999 43 D CA 2.089 55.951 54.000 -0.231 0.000 0.856 43 D CB -0.082 40.542 40.800 -0.294 0.000 0.934 43 D HN 0.609 nan 8.370 nan 0.000 0.453 44 S N -0.418 115.413 115.700 0.218 0.000 2.507 44 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 44 S C 2.018 176.632 174.600 0.023 0.000 0.988 44 S CA 0.332 58.586 58.200 0.091 0.000 0.944 44 S CB -0.267 62.941 63.200 0.012 0.000 0.762 44 S HN 0.266 nan 8.310 nan 0.000 0.526 45 L N 0.676 121.912 121.223 0.022 0.000 2.513 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.222 45 L C 0.872 177.739 176.870 -0.005 0.000 1.096 45 L CA 0.308 55.155 54.840 0.011 0.000 0.857 45 L CB -0.060 42.020 42.059 0.035 0.000 1.026 45 L HN 0.443 nan 8.230 nan 0.000 0.469 46 I N -3.643 116.921 120.570 -0.011 0.000 2.976 46 I HA 0.275 4.445 4.170 -0.000 0.000 0.328 46 I C -1.989 174.123 176.117 -0.008 0.000 1.396 46 I CA -1.463 59.833 61.300 -0.007 0.000 0.869 46 I CB 0.630 38.634 38.000 0.007 0.000 2.156 46 I HN -0.176 nan 8.210 nan 0.000 0.595 47 P HA 0.081 nan 4.420 nan 0.000 0.229 47 P C 0.326 177.622 177.300 -0.005 0.000 1.160 47 P CA 0.674 63.768 63.100 -0.010 0.000 0.777 47 P CB 0.455 32.151 31.700 -0.007 0.000 0.814 48 S N 0.240 115.942 115.700 0.002 0.000 2.566 48 S HA 0.530 5.000 4.470 -0.000 0.000 0.298 48 S C -2.762 171.851 174.600 0.021 0.000 1.083 48 S CA -1.569 56.635 58.200 0.007 0.000 0.978 48 S CB 1.455 64.658 63.200 0.005 0.000 1.073 48 S HN -0.118 nan 8.310 nan 0.000 0.491 49 P HA 0.188 nan 4.420 nan 0.000 0.262 49 P C 0.945 178.270 177.300 0.043 0.000 1.182 49 P CA 1.193 64.311 63.100 0.031 0.000 0.761 49 P CB 0.141 31.853 31.700 0.019 0.000 0.795 50 G N 2.205 111.046 108.800 0.070 0.000 2.241 50 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 50 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 50 G C -0.028 174.978 174.900 0.177 0.000 0.998 50 G CA -0.297 44.859 45.100 0.094 0.000 0.621 50 G HN 0.498 nan 8.290 nan 0.000 0.519 51 D N 0.657 121.131 120.400 0.124 0.000 2.443 51 D HA 0.531 5.171 4.640 -0.000 0.000 0.239 51 D C 0.384 176.811 176.300 0.212 0.000 1.136 51 D CA 0.866 54.924 54.000 0.097 0.000 0.879 51 D CB 0.406 41.220 40.800 0.024 0.000 1.195 51 D HN 0.691 nan 8.370 nan 0.000 0.443 52 Y N -1.209 119.163 120.300 0.119 0.000 2.588 52 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 52 Y C -1.048 174.910 175.900 0.097 0.000 1.065 52 Y CA -1.357 56.824 58.100 0.136 0.000 1.038 52 Y CB 0.936 39.545 38.460 0.248 0.000 1.297 52 Y HN 0.178 nan 8.280 nan 0.000 0.467 53 V N -0.686 119.348 119.914 0.200 0.000 2.962 53 V HA 0.640 4.760 4.120 -0.000 0.000 0.313 53 V C -0.888 175.347 176.094 0.235 0.000 1.099 53 V CA -1.588 60.801 62.300 0.148 0.000 0.971 53 V CB 1.908 33.792 31.823 0.103 0.000 1.028 53 V HN 0.864 nan 8.190 nan 0.000 0.430 54 K N 1.978 122.515 120.400 0.227 0.000 2.218 54 K HA 0.816 5.136 4.320 -0.000 0.000 0.276 54 K C -0.185 176.561 176.600 0.244 0.000 1.022 54 K CA 0.048 56.448 56.287 0.188 0.000 0.946 54 K CB 1.749 34.350 32.500 0.169 0.000 1.000 54 K HN 1.143 nan 8.250 nan 0.000 0.468 55 A N 2.378 125.288 122.820 0.150 0.000 2.515 55 A HA 0.500 4.820 4.320 -0.000 0.000 0.296 55 A C -1.148 176.425 177.584 -0.018 0.000 1.094 55 A CA -0.955 51.134 52.037 0.086 0.000 0.718 55 A CB 1.200 20.150 19.000 -0.082 0.000 1.307 55 A HN 0.475 nan 8.150 nan 0.000 0.408 56 K N 0.489 120.779 120.400 -0.182 0.000 2.098 56 K HA 0.611 4.931 4.320 -0.000 0.000 0.261 56 K C -0.954 175.531 176.600 -0.193 0.000 0.987 56 K CA -0.033 56.154 56.287 -0.166 0.000 0.916 56 K CB 1.290 33.652 32.500 -0.231 0.000 1.039 56 K HN 0.729 nan 8.250 nan 0.000 0.455 57 M N 1.569 121.109 119.600 -0.101 0.000 2.007 57 M HA 0.186 4.666 4.480 -0.000 0.000 0.285 57 M C 0.468 176.767 176.300 -0.001 0.000 0.893 57 M CA -0.188 55.072 55.300 -0.067 0.000 0.925 57 M CB 1.588 34.109 32.600 -0.132 0.000 1.568 57 M HN 0.976 nan 8.290 nan 0.000 0.414 58 G N 1.437 110.123 108.800 -0.189 0.000 2.591 58 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.298 58 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.298 58 G C 0.458 175.124 174.900 -0.389 0.000 1.195 58 G CA 0.624 45.360 45.100 -0.606 0.000 0.989 58 G HN 0.949 nan 8.290 nan 0.000 0.551 59 V N -1.443 118.304 119.914 -0.278 0.000 3.608 59 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 59 V C 0.695 176.755 176.094 -0.056 0.000 1.245 59 V CA 1.487 63.715 62.300 -0.120 0.000 1.138 59 V CB -0.255 31.543 31.823 -0.041 0.000 0.841 59 V HN 0.527 nan 8.190 nan 0.000 0.451 60 D N 1.416 121.792 120.400 -0.040 0.000 2.312 60 D HA 0.369 5.009 4.640 -0.000 0.000 0.248 60 D C -0.512 175.805 176.300 0.029 0.000 1.086 60 D CA -0.012 53.992 54.000 0.007 0.000 0.948 60 D CB 2.111 42.931 40.800 0.033 0.000 1.162 60 D HN 0.506 nan 8.370 nan 0.000 0.446 61 E N 0.616 120.834 120.200 0.030 0.000 2.199 61 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 61 E C -1.141 175.473 176.600 0.022 0.000 0.899 61 E CA -0.826 55.590 56.400 0.026 0.000 0.772 61 E CB 1.712 31.428 29.700 0.027 0.000 1.155 61 E HN 0.240 nan 8.360 nan 0.000 0.408 62 V N 1.420 121.338 119.914 0.007 0.000 2.914 62 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 62 V C -0.366 175.714 176.094 -0.024 0.000 1.084 62 V CA -0.950 61.343 62.300 -0.011 0.000 0.963 62 V CB 1.532 33.329 31.823 -0.043 0.000 1.025 62 V HN 0.613 nan 8.190 nan 0.000 0.432 63 I N 2.988 123.531 120.570 -0.045 0.000 2.315 63 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 63 I C -0.502 175.631 176.117 0.027 0.000 1.006 63 I CA -0.683 60.581 61.300 -0.060 0.000 1.265 63 I CB 1.707 39.524 38.000 -0.304 0.000 1.387 63 I HN 0.441 nan 8.210 nan 0.000 0.475 64 V N 5.256 125.212 119.914 0.069 0.000 2.347 64 V HA 0.364 4.484 4.120 -0.000 0.000 0.280 64 V C 0.046 176.229 176.094 0.148 0.000 1.021 64 V CA -0.324 62.002 62.300 0.044 0.000 0.847 64 V CB 1.265 33.075 31.823 -0.022 0.000 0.990 64 V HN 0.786 nan 8.190 nan 0.000 0.444 65 S N 4.587 120.387 115.700 0.168 0.000 2.502 65 S HA 0.636 5.106 4.470 -0.000 0.000 0.304 65 S C -0.421 174.277 174.600 0.164 0.000 1.097 65 S CA -0.867 57.487 58.200 0.256 0.000 1.045 65 S CB 1.314 64.747 63.200 0.389 0.000 1.019 65 S HN 0.743 nan 8.310 nan 0.000 0.481 66 R N 3.508 124.093 120.500 0.141 0.000 2.296 66 R HA 0.269 4.609 4.340 -0.000 0.000 0.323 66 R C 0.151 176.507 176.300 0.093 0.000 1.067 66 R CA 0.065 56.216 56.100 0.084 0.000 0.946 66 R CB 0.158 30.493 30.300 0.058 0.000 0.991 66 R HN 0.610 nan 8.270 nan 0.000 0.448 67 Q N 2.838 122.684 119.800 0.076 0.000 2.443 67 Q HA 0.070 4.410 4.340 -0.000 0.000 0.232 67 Q C 0.491 176.519 176.000 0.045 0.000 1.026 67 Q CA -0.229 55.618 55.803 0.073 0.000 0.924 67 Q CB 0.520 29.300 28.738 0.070 0.000 1.256 67 Q HN 0.592 nan 8.270 nan 0.000 0.519 68 N N 1.347 120.070 118.700 0.037 0.000 2.289 68 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 68 N C 0.712 176.232 175.510 0.016 0.000 1.016 68 N CA 1.254 54.317 53.050 0.021 0.000 0.872 68 N CB -0.051 38.444 38.487 0.014 0.000 0.973 68 N HN 0.566 nan 8.380 nan 0.000 0.433 69 D N -1.315 119.096 120.400 0.018 0.000 2.328 69 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 69 D C 1.218 177.522 176.300 0.006 0.000 1.066 69 D CA 0.511 54.517 54.000 0.011 0.000 0.861 69 D CB -0.246 40.561 40.800 0.012 0.000 0.912 69 D HN 0.218 nan 8.370 nan 0.000 0.521 70 G N -0.034 108.771 108.800 0.008 0.000 2.195 70 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 70 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 70 G C 0.525 175.422 174.900 -0.005 0.000 0.984 70 G CA 0.406 45.506 45.100 -0.000 0.000 0.633 70 G HN 0.817 nan 8.290 nan 0.000 0.525 71 S N -0.911 114.790 115.700 0.002 0.000 2.641 71 S HA 0.748 5.218 4.470 -0.000 0.000 0.261 71 S C 0.051 174.653 174.600 0.002 0.000 1.257 71 S CA -0.010 58.187 58.200 -0.005 0.000 0.983 71 S CB 2.303 65.503 63.200 0.000 0.000 0.990 71 S HN 1.106 nan 8.310 nan 0.000 0.572 72 V N 1.246 121.152 119.914 -0.014 0.000 2.588 72 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 72 V C -0.149 175.918 176.094 -0.046 0.000 1.042 72 V CA -0.738 61.551 62.300 -0.019 0.000 0.877 72 V CB 1.470 33.265 31.823 -0.046 0.000 0.996 72 V HN 0.891 nan 8.190 nan 0.000 0.425 73 R N 2.297 122.766 120.500 -0.051 0.000 2.854 73 R HA 0.923 5.263 4.340 -0.000 0.000 0.271 73 R C -0.879 175.212 176.300 -0.349 0.000 0.994 73 R CA -0.662 55.308 56.100 -0.217 0.000 0.945 73 R CB 2.464 32.662 30.300 -0.171 0.000 1.194 73 R HN 0.817 nan 8.270 nan 0.000 0.476 74 A N 1.888 124.318 122.820 -0.650 0.000 2.435 74 A HA 0.837 5.156 4.320 -0.000 0.000 0.304 74 A C -1.492 175.593 177.584 -0.832 0.000 1.064 74 A CA -0.574 51.151 52.037 -0.521 0.000 0.727 74 A CB 0.987 19.811 19.000 -0.293 0.000 1.284 74 A HN 0.530 nan 8.150 nan 0.000 0.415 75 F N 0.576 120.486 119.950 -0.067 0.000 2.588 75 F HA 0.489 5.016 4.527 0.000 0.000 0.310 75 F C 0.024 175.779 175.800 -0.075 0.000 1.082 75 F CA -0.704 57.257 58.000 -0.066 0.000 0.929 75 F CB 1.731 40.669 39.000 -0.104 0.000 1.254 75 F HN 0.441 nan 8.300 nan 0.000 0.455 76 L N 2.242 123.551 121.223 0.143 0.000 2.525 76 L HA -0.011 4.329 4.340 -0.000 0.000 0.278 76 L C 0.756 177.615 176.870 -0.019 0.000 1.218 76 L CA 0.030 54.909 54.840 0.065 0.000 0.878 76 L CB 0.134 42.223 42.059 0.051 0.000 1.127 76 L HN 0.579 nan 8.230 nan 0.000 0.492 77 N N 3.261 121.927 118.700 -0.057 0.000 3.243 77 N HA 0.183 4.923 4.740 -0.000 0.000 0.310 77 N C -1.333 174.099 175.510 -0.131 0.000 1.313 77 N CA 0.007 52.976 53.050 -0.136 0.000 1.204 77 N CB -0.089 38.324 38.487 -0.124 0.000 1.483 77 N HN 0.274 nan 8.380 nan 0.000 0.553 78 V N 0.907 120.742 119.914 -0.132 0.000 2.668 78 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 78 V C -0.047 175.979 176.094 -0.112 0.000 1.071 78 V CA -1.385 60.859 62.300 -0.092 0.000 0.894 78 V CB 1.308 33.100 31.823 -0.052 0.000 1.008 78 V HN 0.323 nan 8.190 nan 0.000 0.425 79 C N 5.527 124.793 119.300 -0.056 0.000 2.644 79 C HA 0.270 4.730 4.460 -0.000 0.000 0.417 79 C C 1.922 176.954 174.990 0.069 0.000 1.304 79 C CA -0.280 58.754 59.018 0.025 0.000 2.035 79 C CB 0.092 27.905 27.740 0.121 0.000 2.673 79 C HN 0.925 nan 8.230 nan 0.000 0.602 80 R N 2.149 122.781 120.500 0.220 0.000 2.313 80 R HA -0.003 4.337 4.340 -0.000 0.000 0.199 80 R C 1.715 178.102 176.300 0.147 0.000 0.958 80 R CA 0.612 56.848 56.100 0.227 0.000 1.047 80 R CB -0.732 29.795 30.300 0.379 0.000 0.955 80 R HN 0.886 nan 8.270 nan 0.000 0.481 81 H N 0.375 119.274 119.070 -0.284 0.000 2.275 81 H HA 0.104 4.660 4.556 0.000 0.000 0.315 81 H C 0.682 175.826 175.328 -0.306 0.000 1.058 81 H CA 0.599 56.239 56.048 -0.681 0.000 1.387 81 H CB 0.620 29.388 29.762 -1.658 0.000 1.435 81 H HN -0.119 nan 8.280 nan 0.000 0.530 82 R N -0.404 119.795 120.500 -0.501 0.000 2.476 82 R HA 0.172 4.512 4.340 -0.000 0.000 0.276 82 R C 0.812 177.061 176.300 -0.085 0.000 0.941 82 R CA 0.549 56.440 56.100 -0.349 0.000 1.088 82 R CB 1.088 31.151 30.300 -0.395 0.000 1.216 82 R HN 0.713 nan 8.270 nan 0.000 0.533 83 G N 1.732 110.508 108.800 -0.041 0.000 2.132 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.234 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.234 83 G C 0.153 175.068 174.900 0.025 0.000 0.989 83 G CA 0.261 45.359 45.100 -0.003 0.000 0.676 83 G HN 0.288 nan 8.290 nan 0.000 0.522 84 K N 0.854 121.297 120.400 0.073 0.000 2.414 84 K HA 0.329 4.649 4.320 -0.000 0.000 0.272 84 K C 0.566 177.176 176.600 0.016 0.000 0.993 84 K CA 0.291 56.621 56.287 0.072 0.000 0.964 84 K CB 0.123 32.708 32.500 0.142 0.000 0.925 84 K HN 0.091 nan 8.250 nan 0.000 0.487 85 T N 4.213 118.766 114.554 -0.002 0.000 2.928 85 T HA -0.011 4.339 4.350 -0.000 0.000 0.305 85 T C 1.153 175.744 174.700 -0.182 0.000 1.035 85 T CA -0.299 61.750 62.100 -0.086 0.000 1.145 85 T CB 0.693 69.525 68.868 -0.059 0.000 0.963 85 T HN 0.506 nan 8.240 nan 0.000 0.545 86 L N 5.546 126.634 121.223 -0.224 0.000 2.145 86 L HA 0.291 4.631 4.340 -0.000 0.000 0.201 86 L C 0.402 177.092 176.870 -0.300 0.000 1.075 86 L CA 1.314 56.032 54.840 -0.203 0.000 0.773 86 L CB 0.399 42.323 42.059 -0.225 0.000 0.936 86 L HN 0.427 nan 8.230 nan 0.000 0.451 87 V N 0.111 119.786 119.914 -0.398 0.000 2.495 87 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 87 V C 0.310 176.189 176.094 -0.358 0.000 1.031 87 V CA -0.619 61.484 62.300 -0.328 0.000 0.871 87 V CB 1.385 32.993 31.823 -0.359 0.000 0.988 87 V HN 0.281 nan 8.190 nan 0.000 0.432 88 H N 2.030 121.131 119.070 0.051 0.000 2.885 88 H HA 0.400 4.956 4.556 -0.000 0.000 0.260 88 H C 1.026 176.403 175.328 0.083 0.000 0.985 88 H CA 0.655 56.736 56.048 0.055 0.000 1.210 88 H CB 0.870 30.656 29.762 0.040 0.000 1.466 88 H HN 0.672 nan 8.280 nan 0.000 0.493 89 A N 1.218 124.176 122.820 0.230 0.000 2.386 89 A HA 0.089 4.409 4.320 -0.000 0.000 0.248 89 A C 1.114 178.815 177.584 0.196 0.000 1.082 89 A CA -0.194 51.968 52.037 0.207 0.000 0.789 89 A CB 0.746 19.903 19.000 0.262 0.000 1.025 89 A HN 0.329 nan 8.150 nan 0.000 0.490 90 E N 0.025 120.287 120.200 0.103 0.000 2.299 90 E HA 0.262 4.612 4.350 -0.000 0.000 0.193 90 E C 0.467 177.092 176.600 0.042 0.000 0.998 90 E CA 0.907 57.347 56.400 0.067 0.000 0.851 90 E CB 0.166 29.854 29.700 -0.020 0.000 0.795 90 E HN 0.770 nan 8.360 nan 0.000 0.492 91 A N -0.232 122.552 122.820 -0.060 0.000 2.608 91 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 91 A C -0.388 176.852 177.584 -0.573 0.000 1.066 91 A CA -0.158 51.684 52.037 -0.324 0.000 0.676 91 A CB 1.595 20.489 19.000 -0.177 0.000 1.277 91 A HN 0.145 nan 8.150 nan 0.000 0.413 92 G N 0.085 108.250 108.800 -1.058 0.000 2.348 92 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 92 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 92 G C -1.995 172.623 174.900 -0.470 0.000 1.258 92 G CA -0.083 44.624 45.100 -0.655 0.000 0.868 92 G HN 1.085 nan 8.290 nan 0.000 0.488 93 N N 0.008 118.700 118.700 -0.013 0.000 2.371 93 N HA 0.672 5.412 4.740 -0.000 0.000 0.291 93 N C -0.964 174.679 175.510 0.221 0.000 1.053 93 N CA 0.201 53.331 53.050 0.133 0.000 0.870 93 N CB 2.018 40.531 38.487 0.044 0.000 1.503 93 N HN 1.390 nan 8.380 nan 0.000 0.485 94 A N 2.876 125.813 122.820 0.195 0.000 2.577 94 A HA 0.387 4.707 4.320 -0.000 0.000 0.297 94 A C -0.282 177.184 177.584 -0.197 0.000 1.060 94 A CA -0.524 51.489 52.037 -0.040 0.000 0.697 94 A CB 1.309 20.214 19.000 -0.159 0.000 1.281 94 A HN 0.548 nan 8.150 nan 0.000 0.402 95 K N 0.446 120.722 120.400 -0.207 0.000 2.404 95 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 95 K C 0.698 177.106 176.600 -0.318 0.000 1.023 95 K CA 1.111 57.279 56.287 -0.199 0.000 1.094 95 K CB 0.656 33.093 32.500 -0.105 0.000 0.841 95 K HN 1.082 nan 8.250 nan 0.000 0.523 96 G N -0.022 108.462 108.800 -0.527 0.000 2.623 96 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 96 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 96 G C -1.737 172.681 174.900 -0.803 0.000 1.437 96 G CA -0.795 43.978 45.100 -0.545 0.000 0.798 96 G HN -0.027 nan 8.290 nan 0.000 0.488 97 F N 0.173 120.123 119.950 0.001 0.000 2.536 97 F HA 0.552 5.079 4.527 -0.000 0.000 0.322 97 F C 0.010 175.876 175.800 0.110 0.000 1.144 97 F CA -0.970 57.030 58.000 -0.001 0.000 0.924 97 F CB 2.682 41.635 39.000 -0.079 0.000 1.181 97 F HN 0.263 nan 8.300 nan 0.000 0.438 98 V N 2.413 122.468 119.914 0.235 0.000 2.435 98 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 98 V C -0.140 176.088 176.094 0.223 0.000 1.030 98 V CA -0.983 61.441 62.300 0.207 0.000 0.881 98 V CB 1.726 33.620 31.823 0.117 0.000 0.983 98 V HN 0.977 nan 8.190 nan 0.000 0.445 99 C N 4.412 123.876 119.300 0.272 0.000 2.576 99 C HA 0.459 4.919 4.460 -0.000 0.000 0.401 99 C C 1.818 176.921 174.990 0.189 0.000 1.314 99 C CA 0.278 59.439 59.018 0.238 0.000 1.855 99 C CB -0.225 27.694 27.740 0.299 0.000 2.537 99 C HN 1.119 nan 8.230 nan 0.000 0.578 100 G N 3.290 112.185 108.800 0.158 0.000 2.744 100 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 100 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 100 G C 1.086 176.057 174.900 0.119 0.000 1.143 100 G CA 0.402 45.577 45.100 0.125 0.000 0.788 100 G HN 0.930 nan 8.290 nan 0.000 0.534 101 Y N -0.071 120.196 120.300 -0.055 0.000 2.134 101 Y HA -0.040 4.510 4.550 0.000 0.000 0.283 101 Y C 2.509 178.148 175.900 -0.435 0.000 1.108 101 Y CA 1.342 59.278 58.100 -0.274 0.000 1.096 101 Y CB 0.492 38.773 38.460 -0.298 0.000 1.005 101 Y HN 0.348 nan 8.280 nan 0.000 0.487 102 H N -1.845 117.333 119.070 0.181 0.000 2.986 102 H HA 0.300 4.855 4.556 -0.000 0.000 0.267 102 H C 1.046 176.464 175.328 0.149 0.000 1.072 102 H CA 0.512 56.616 56.048 0.094 0.000 1.202 102 H CB 1.331 31.065 29.762 -0.047 0.000 1.535 102 H HN 0.512 nan 8.280 nan 0.000 0.522 103 G N -0.144 108.805 108.800 0.248 0.000 2.159 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 103 G C -0.511 174.554 174.900 0.276 0.000 0.986 103 G CA -0.481 44.749 45.100 0.216 0.000 0.651 103 G HN 0.128 nan 8.290 nan 0.000 0.523 104 W N 0.936 122.240 121.300 0.006 0.000 2.295 104 W HA 0.499 5.159 4.660 -0.000 0.000 0.335 104 W C 0.915 177.318 176.519 -0.194 0.000 1.351 104 W CA 0.509 57.764 57.345 -0.151 0.000 1.273 104 W CB 0.509 29.861 29.460 -0.181 0.000 1.214 104 W HN 0.611 nan 8.180 nan 0.000 0.563 105 G N 3.544 112.251 108.800 -0.155 0.000 2.422 105 G HA2 0.579 4.539 3.960 -0.000 0.000 0.317 105 G HA3 0.579 4.539 3.960 -0.000 0.000 0.317 105 G C -1.923 172.793 174.900 -0.306 0.000 1.210 105 G CA -0.544 44.475 45.100 -0.135 0.000 0.930 105 G HN 0.306 nan 8.290 nan 0.000 0.468 106 Y N 0.858 121.179 120.300 0.035 0.000 2.420 106 Y HA 0.614 5.165 4.550 0.001 0.000 0.334 106 Y C 1.085 176.956 175.900 -0.047 0.000 1.094 106 Y CA -0.433 57.664 58.100 -0.004 0.000 1.126 106 Y CB 1.965 40.440 38.460 0.026 0.000 1.217 106 Y HN 0.690 nan 8.280 nan 0.000 0.462 107 G N -0.140 108.701 108.800 0.069 0.000 2.599 107 G HA2 0.272 4.232 3.960 -0.000 0.000 0.264 107 G HA3 0.272 4.232 3.960 -0.000 0.000 0.264 107 G C 0.724 175.621 174.900 -0.006 0.000 1.200 107 G CA -0.169 44.918 45.100 -0.022 0.000 0.896 107 G HN 0.766 nan 8.290 nan 0.000 0.536 108 S N -0.321 115.339 115.700 -0.067 0.000 2.500 108 S HA -0.159 4.310 4.470 -0.000 0.000 0.239 108 S C 1.532 176.235 174.600 0.170 0.000 0.989 108 S CA 1.190 59.436 58.200 0.077 0.000 0.951 108 S CB -0.282 62.922 63.200 0.008 0.000 0.759 108 S HN 0.695 nan 8.310 nan 0.000 0.523 109 N N 0.876 119.621 118.700 0.074 0.000 2.322 109 N HA 0.268 5.008 4.740 -0.000 0.000 0.194 109 N C 1.226 176.673 175.510 -0.105 0.000 1.126 109 N CA 0.486 53.617 53.050 0.135 0.000 0.845 109 N CB -0.432 38.120 38.487 0.108 0.000 0.976 109 N HN 0.517 nan 8.380 nan 0.000 0.475 110 G N -0.342 108.133 108.800 -0.542 0.000 2.205 110 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 110 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 110 G C -0.326 174.444 174.900 -0.216 0.000 0.980 110 G CA 0.215 44.746 45.100 -0.947 0.000 0.632 110 G HN 0.517 nan 8.290 nan 0.000 0.533 111 E N 0.083 120.249 120.200 -0.057 0.000 2.384 111 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 111 E C 0.242 176.877 176.600 0.058 0.000 1.012 111 E CA -0.638 55.775 56.400 0.021 0.000 0.901 111 E CB 1.116 30.811 29.700 -0.009 0.000 0.967 111 E HN 0.251 nan 8.360 nan 0.000 0.435 112 L N 3.826 125.052 121.223 0.006 0.000 2.385 112 L HA -0.017 4.323 4.340 -0.000 0.000 0.281 112 L C 0.522 177.224 176.870 -0.280 0.000 1.106 112 L CA 0.978 55.661 54.840 -0.261 0.000 0.856 112 L CB 0.306 42.173 42.059 -0.320 0.000 1.186 112 L HN 0.572 nan 8.230 nan 0.000 0.453 113 Q N 2.063 121.687 119.800 -0.294 0.000 2.390 113 Q HA 0.208 4.548 4.340 -0.000 0.000 0.216 113 Q C -0.087 175.759 176.000 -0.256 0.000 0.916 113 Q CA 0.629 56.301 55.803 -0.219 0.000 0.911 113 Q CB 0.489 29.139 28.738 -0.148 0.000 1.035 113 Q HN 0.795 nan 8.270 nan 0.000 0.541 114 S N -0.433 115.080 115.700 -0.313 0.000 2.547 114 S HA 0.655 5.125 4.470 -0.000 0.000 0.281 114 S C -0.775 173.583 174.600 -0.402 0.000 1.118 114 S CA -0.799 57.227 58.200 -0.290 0.000 0.947 114 S CB 2.301 65.389 63.200 -0.186 0.000 1.053 114 S HN -0.069 nan 8.310 nan 0.000 0.482 115 V N 3.334 123.004 119.914 -0.406 0.000 2.447 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 115 V C -2.605 173.374 176.094 -0.192 0.000 1.021 115 V CA -1.823 60.170 62.300 -0.511 0.000 0.850 115 V CB 1.591 32.899 31.823 -0.857 0.000 1.005 115 V HN 0.791 nan 8.190 nan 0.000 0.426 116 P HA 0.255 nan 4.420 nan 0.000 0.265 116 P C 0.256 177.583 177.300 0.045 0.000 1.193 116 P CA 0.338 63.371 63.100 -0.113 0.000 0.765 116 P CB -0.009 31.619 31.700 -0.119 0.000 0.823 117 F N -0.891 119.098 119.950 0.065 0.000 3.034 117 F HA -0.280 4.246 4.527 -0.001 0.000 0.286 117 F C 1.715 177.582 175.800 0.112 0.000 0.804 117 F CA 0.602 58.641 58.000 0.065 0.000 1.161 117 F CB -1.402 37.626 39.000 0.046 0.000 1.317 117 F HN 0.408 nan 8.300 nan 0.000 0.453 118 E N 1.175 121.507 120.200 0.220 0.000 2.038 118 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 118 E C 2.156 178.845 176.600 0.148 0.000 1.000 118 E CA 1.942 58.445 56.400 0.172 0.000 0.803 118 E CB 0.009 29.681 29.700 -0.047 0.000 0.750 118 E HN 0.410 nan 8.360 nan 0.000 0.448 119 K N 0.804 121.261 120.400 0.095 0.000 2.025 119 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 119 K C 1.828 178.475 176.600 0.078 0.000 1.049 119 K CA 1.946 58.273 56.287 0.067 0.000 0.933 119 K CB -0.033 32.494 32.500 0.044 0.000 0.714 119 K HN 0.060 nan 8.250 nan 0.000 0.438 120 E N -0.362 119.907 120.200 0.115 0.000 2.107 120 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 120 E C 1.652 178.252 176.600 -0.001 0.000 0.982 120 E CA 1.269 57.709 56.400 0.066 0.000 0.809 120 E CB 0.130 29.892 29.700 0.104 0.000 0.756 120 E HN 0.286 nan 8.360 nan 0.000 0.459 121 L N -2.123 119.106 121.223 0.012 0.000 2.730 121 L HA 0.189 4.529 4.340 -0.000 0.000 0.236 121 L C 1.483 178.274 176.870 -0.132 0.000 1.061 121 L CA 0.071 54.843 54.840 -0.114 0.000 0.898 121 L CB 0.106 42.027 42.059 -0.230 0.000 1.270 121 L HN 0.086 nan 8.230 nan 0.000 0.500 122 Y N 0.581 120.885 120.300 0.007 0.000 2.230 122 Y HA 0.152 4.702 4.550 -0.000 0.000 0.294 122 Y C 2.107 177.995 175.900 -0.019 0.000 1.120 122 Y CA 1.106 59.200 58.100 -0.010 0.000 1.129 122 Y CB -0.403 38.036 38.460 -0.034 0.000 1.040 122 Y HN 0.207 nan 8.280 nan 0.000 0.519 123 G N 0.741 109.628 108.800 0.145 0.000 2.622 123 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.307 123 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.307 123 G C 0.377 175.310 174.900 0.055 0.000 1.226 123 G CA 0.823 45.964 45.100 0.068 0.000 0.997 123 G HN 0.350 nan 8.290 nan 0.000 0.551 124 D N 1.642 122.065 120.400 0.039 0.000 2.340 124 D HA 0.395 5.035 4.640 -0.000 0.000 0.220 124 D C 2.180 178.504 176.300 0.041 0.000 1.039 124 D CA 1.020 55.035 54.000 0.024 0.000 0.866 124 D CB -0.234 40.574 40.800 0.013 0.000 0.913 124 D HN 0.725 nan 8.370 nan 0.000 0.523 125 A N 0.301 123.173 122.820 0.087 0.000 2.235 125 A HA 0.105 4.425 4.320 -0.000 0.000 0.208 125 A C 0.957 178.625 177.584 0.140 0.000 1.172 125 A CA 0.107 52.218 52.037 0.123 0.000 0.786 125 A CB -0.100 18.992 19.000 0.154 0.000 0.804 125 A HN 0.262 nan 8.150 nan 0.000 0.479 126 I N -0.431 120.169 120.570 0.051 0.000 2.498 126 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 126 I C -1.116 174.925 176.117 -0.128 0.000 1.032 126 I CA -0.753 60.477 61.300 -0.116 0.000 1.073 126 I CB 1.806 39.518 38.000 -0.480 0.000 1.251 126 I HN -0.052 nan 8.210 nan 0.000 0.426 127 K N 7.477 127.806 120.400 -0.118 0.000 2.473 127 K HA 0.342 4.662 4.320 -0.000 0.000 0.246 127 K C 0.363 176.880 176.600 -0.139 0.000 1.011 127 K CA -0.623 55.601 56.287 -0.105 0.000 0.984 127 K CB 1.413 33.884 32.500 -0.049 0.000 1.250 127 K HN 0.533 nan 8.250 nan 0.000 0.454 128 K N 1.429 121.707 120.400 -0.203 0.000 2.152 128 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 128 K C 1.127 177.653 176.600 -0.123 0.000 1.048 128 K CA 1.375 57.521 56.287 -0.234 0.000 0.933 128 K CB 0.087 32.415 32.500 -0.287 0.000 0.721 128 K HN 0.350 nan 8.250 nan 0.000 0.447 129 K N 0.143 120.493 120.400 -0.083 0.000 2.280 129 K HA -0.108 4.211 4.320 -0.000 0.000 0.202 129 K C 1.764 178.360 176.600 -0.007 0.000 1.047 129 K CA 1.017 57.282 56.287 -0.037 0.000 0.942 129 K CB -0.069 32.413 32.500 -0.029 0.000 0.739 129 K HN 0.200 nan 8.250 nan 0.000 0.457 130 C N 0.179 119.474 119.300 -0.009 0.000 2.697 130 C HA 0.215 4.675 4.460 -0.000 0.000 0.267 130 C C 1.334 176.357 174.990 0.055 0.000 1.278 130 C CA -0.167 58.864 59.018 0.022 0.000 1.708 130 C CB -0.523 27.228 27.740 0.019 0.000 1.860 130 C HN 0.330 nan 8.230 nan 0.000 0.589 131 L N 0.535 121.792 121.223 0.055 0.000 3.202 131 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 131 L C 1.289 178.288 176.870 0.214 0.000 1.268 131 L CA -0.133 54.791 54.840 0.141 0.000 1.034 131 L CB -0.115 42.019 42.059 0.125 0.000 1.407 131 L HN 0.326 nan 8.230 nan 0.000 0.581 132 G N 0.372 109.261 108.800 0.148 0.000 2.594 132 G HA2 0.353 4.313 3.960 -0.000 0.000 0.243 132 G HA3 0.353 4.313 3.960 -0.000 0.000 0.243 132 G C 0.134 175.106 174.900 0.120 0.000 1.229 132 G CA -0.503 44.693 45.100 0.159 0.000 0.843 132 G HN 0.051 nan 8.290 nan 0.000 0.578 133 L N 0.009 121.212 121.223 -0.033 0.000 2.506 133 L HA 0.080 4.420 4.340 -0.000 0.000 0.281 133 L C 0.918 177.860 176.870 0.121 0.000 1.228 133 L CA -0.384 54.384 54.840 -0.119 0.000 0.850 133 L CB 0.339 42.158 42.059 -0.400 0.000 1.110 133 L HN 0.387 nan 8.230 nan 0.000 0.496 134 K N 3.004 123.474 120.400 0.115 0.000 2.378 134 K HA 0.035 4.355 4.320 -0.000 0.000 0.288 134 K C -0.267 176.472 176.600 0.230 0.000 1.057 134 K CA 0.231 56.606 56.287 0.147 0.000 0.971 134 K CB 0.354 32.899 32.500 0.075 0.000 0.975 134 K HN 0.463 nan 8.250 nan 0.000 0.475 135 E N 3.088 123.417 120.200 0.216 0.000 2.266 135 E HA 0.194 4.544 4.350 -0.000 0.000 0.277 135 E C -0.906 175.681 176.600 -0.022 0.000 1.018 135 E CA -0.899 55.541 56.400 0.066 0.000 0.840 135 E CB 0.951 30.680 29.700 0.049 0.000 1.082 135 E HN 0.355 nan 8.360 nan 0.000 0.395 136 V N 7.294 127.113 119.914 -0.158 0.000 2.446 136 V HA 0.061 4.181 4.120 -0.000 0.000 0.276 136 V C -1.313 174.684 176.094 -0.162 0.000 1.030 136 V CA -0.824 61.385 62.300 -0.151 0.000 1.033 136 V CB 0.872 32.516 31.823 -0.298 0.000 0.993 136 V HN 0.783 nan 8.190 nan 0.000 0.477 137 P HA -0.004 nan 4.420 nan 0.000 0.229 137 P C 0.298 177.534 177.300 -0.107 0.000 1.160 137 P CA 0.693 63.742 63.100 -0.085 0.000 0.777 137 P CB 0.553 32.223 31.700 -0.051 0.000 0.814 138 R N 0.631 121.031 120.500 -0.166 0.000 2.476 138 R HA 0.521 4.861 4.340 -0.000 0.000 0.305 138 R C -0.554 175.742 176.300 -0.007 0.000 0.965 138 R CA -0.662 55.367 56.100 -0.117 0.000 0.867 138 R CB 1.928 32.032 30.300 -0.327 0.000 1.176 138 R HN 0.039 nan 8.270 nan 0.000 0.447 139 I N 2.580 123.219 120.570 0.116 0.000 2.468 139 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 139 I C -0.096 176.105 176.117 0.139 0.000 1.039 139 I CA -0.385 60.999 61.300 0.139 0.000 1.074 139 I CB 2.020 40.010 38.000 -0.017 0.000 1.228 139 I HN 0.506 nan 8.210 nan 0.000 0.436 140 E N 2.729 123.001 120.200 0.120 0.000 2.416 140 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 140 E C -1.171 175.386 176.600 -0.072 0.000 0.935 140 E CA -0.765 55.579 56.400 -0.092 0.000 0.784 140 E CB 3.019 32.510 29.700 -0.348 0.000 1.301 140 E HN 0.451 nan 8.360 nan 0.000 0.454 141 S N 1.138 116.790 115.700 -0.079 0.000 2.538 141 S HA 0.536 5.006 4.470 -0.000 0.000 0.288 141 S C -1.752 172.851 174.600 0.006 0.000 1.108 141 S CA -0.607 57.599 58.200 0.011 0.000 0.971 141 S CB 0.591 63.757 63.200 -0.058 0.000 1.041 141 S HN 0.470 nan 8.310 nan 0.000 0.483 142 F N 6.182 126.119 119.950 -0.022 0.000 2.311 142 F HA 0.438 4.965 4.527 -0.000 0.000 0.371 142 F C 0.463 176.305 175.800 0.070 0.000 1.083 142 F CA -0.370 57.558 58.000 -0.120 0.000 1.113 142 F CB -0.115 38.833 39.000 -0.087 0.000 1.349 142 F HN 0.897 nan 8.300 nan 0.000 0.470 143 H N 3.889 122.802 119.070 -0.262 0.000 2.692 143 H HA -0.193 4.363 4.556 -0.000 0.000 0.316 143 H C 1.422 176.740 175.328 -0.017 0.000 1.176 143 H CA 1.022 56.955 56.048 -0.192 0.000 1.142 143 H CB -1.356 28.201 29.762 -0.342 0.000 1.475 143 H HN 1.135 nan 8.280 nan 0.000 0.423 144 G N -1.053 107.669 108.800 -0.130 0.000 2.234 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 144 G C 0.062 174.510 174.900 -0.755 0.000 0.997 144 G CA 0.070 44.829 45.100 -0.569 0.000 0.623 144 G HN 0.320 nan 8.290 nan 0.000 0.514 145 F N 1.822 121.718 119.950 -0.090 0.000 2.413 145 F HA 0.620 5.147 4.527 0.000 0.000 0.359 145 F C 0.962 176.913 175.800 0.252 0.000 1.122 145 F CA -0.583 57.539 58.000 0.204 0.000 1.160 145 F CB 0.789 40.034 39.000 0.408 0.000 1.146 145 F HN -0.023 nan 8.300 nan 0.000 0.514 146 I N 4.642 125.302 120.570 0.150 0.000 2.331 146 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 146 I C -0.794 175.245 176.117 -0.130 0.000 0.998 146 I CA -0.648 60.660 61.300 0.012 0.000 1.267 146 I CB 0.739 38.653 38.000 -0.143 0.000 1.386 146 I HN 0.418 nan 8.210 nan 0.000 0.476 147 Y N 3.520 123.849 120.300 0.048 0.000 2.509 147 Y HA 0.756 5.306 4.550 -0.000 0.000 0.341 147 Y C 0.616 176.643 175.900 0.211 0.000 1.038 147 Y CA -0.861 57.319 58.100 0.134 0.000 1.089 147 Y CB 2.151 40.716 38.460 0.176 0.000 1.241 147 Y HN 0.541 nan 8.280 nan 0.000 0.468 148 G N -0.211 108.747 108.800 0.263 0.000 2.533 148 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 148 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 148 G C -1.905 172.833 174.900 -0.270 0.000 1.263 148 G CA -0.762 44.335 45.100 -0.005 0.000 0.964 148 G HN 0.796 nan 8.290 nan 0.000 0.479 149 C N 1.356 120.292 119.300 -0.606 0.000 2.701 149 C HA 0.538 4.997 4.460 -0.000 0.000 0.336 149 C C 0.823 175.479 174.990 -0.556 0.000 1.123 149 C CA -0.836 57.713 59.018 -0.781 0.000 1.326 149 C CB -0.222 26.670 27.740 -1.414 0.000 1.833 149 C HN 0.755 nan 8.230 nan 0.000 0.473 150 F N 1.301 121.091 119.950 -0.266 0.000 2.502 150 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 150 F C 1.397 177.098 175.800 -0.165 0.000 1.111 150 F CA 0.672 58.562 58.000 -0.184 0.000 1.445 150 F CB 0.163 39.080 39.000 -0.138 0.000 1.081 150 F HN 0.558 nan 8.300 nan 0.000 0.558 151 D N 0.306 120.685 120.400 -0.034 0.000 2.373 151 D HA 0.295 4.935 4.640 -0.000 0.000 0.227 151 D C 0.913 177.162 176.300 -0.085 0.000 1.091 151 D CA -0.001 53.998 54.000 -0.003 0.000 0.840 151 D CB 1.615 42.479 40.800 0.107 0.000 1.060 151 D HN 0.097 nan 8.370 nan 0.000 0.502 152 A N 4.027 126.817 122.820 -0.051 0.000 2.076 152 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 152 A C 1.535 179.075 177.584 -0.073 0.000 1.160 152 A CA 1.137 53.131 52.037 -0.072 0.000 0.653 152 A CB -0.206 18.776 19.000 -0.031 0.000 0.801 152 A HN 0.688 nan 8.150 nan 0.000 0.455 153 E N 0.009 120.196 120.200 -0.021 0.000 2.489 153 E HA 0.277 4.627 4.350 -0.000 0.000 0.193 153 E C 0.714 177.163 176.600 -0.251 0.000 1.057 153 E CA -0.015 56.370 56.400 -0.024 0.000 0.866 153 E CB -0.065 29.708 29.700 0.122 0.000 0.916 153 E HN 0.625 nan 8.360 nan 0.000 0.500 154 A N 3.204 125.774 122.820 -0.417 0.000 2.425 154 A HA 0.189 4.509 4.320 -0.000 0.000 0.242 154 A C -2.061 175.137 177.584 -0.643 0.000 1.077 154 A CA -1.124 50.351 52.037 -0.936 0.000 0.781 154 A CB -0.133 18.408 19.000 -0.764 0.000 1.020 154 A HN -0.064 nan 8.150 nan 0.000 0.494 155 P HA 0.243 nan 4.420 nan 0.000 0.272 155 P C -2.663 174.595 177.300 -0.071 0.000 1.230 155 P CA -1.290 61.580 63.100 -0.383 0.000 0.788 155 P CB -0.654 30.726 31.700 -0.532 0.000 0.949 156 P HA -0.052 nan 4.420 nan 0.000 0.265 156 P C 1.174 178.315 177.300 -0.265 0.000 1.187 156 P CA -0.044 63.016 63.100 -0.068 0.000 0.766 156 P CB 0.183 31.830 31.700 -0.088 0.000 0.820 157 L N 4.662 125.477 121.223 -0.681 0.000 2.043 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 157 L C 1.895 178.438 176.870 -0.546 0.000 1.075 157 L CA 1.961 56.119 54.840 -1.138 0.000 0.752 157 L CB -1.208 39.996 42.059 -1.425 0.000 0.891 157 L HN 0.344 nan 8.230 nan 0.000 0.432 158 I N -0.229 120.140 120.570 -0.334 0.000 2.286 158 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 158 I C 1.979 178.024 176.117 -0.120 0.000 1.115 158 I CA 1.602 62.797 61.300 -0.174 0.000 1.392 158 I CB -0.613 37.352 38.000 -0.057 0.000 1.065 158 I HN 0.366 nan 8.210 nan 0.000 0.418 159 D N -0.732 119.600 120.400 -0.113 0.000 2.117 159 D HA -0.255 4.385 4.640 -0.000 0.000 0.198 159 D C 2.017 178.259 176.300 -0.097 0.000 0.982 159 D CA 1.431 55.399 54.000 -0.054 0.000 0.828 159 D CB -0.499 40.269 40.800 -0.054 0.000 0.967 159 D HN 0.480 nan 8.370 nan 0.000 0.464 160 Y N 1.533 121.572 120.300 -0.434 0.000 2.274 160 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 160 Y C 2.165 177.935 175.900 -0.217 0.000 1.145 160 Y CA 1.140 58.899 58.100 -0.568 0.000 1.203 160 Y CB -0.247 37.933 38.460 -0.466 0.000 0.984 160 Y HN -0.100 nan 8.280 nan 0.000 0.533 161 L N -0.447 120.693 121.223 -0.137 0.000 2.291 161 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 161 L C 1.988 178.811 176.870 -0.078 0.000 1.120 161 L CA 0.558 55.279 54.840 -0.198 0.000 0.799 161 L CB -1.268 40.553 42.059 -0.396 0.000 0.925 161 L HN 0.525 nan 8.230 nan 0.000 0.446 162 G N 0.693 109.497 108.800 0.006 0.000 2.614 162 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.303 162 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.303 162 G C 0.481 175.460 174.900 0.132 0.000 1.270 162 G CA 0.463 45.620 45.100 0.096 0.000 0.988 162 G HN 0.297 nan 8.290 nan 0.000 0.551 163 D N 1.153 121.664 120.400 0.186 0.000 2.350 163 D HA 0.140 4.780 4.640 -0.000 0.000 0.216 163 D C 2.606 179.143 176.300 0.394 0.000 0.968 163 D CA 1.328 55.500 54.000 0.287 0.000 0.894 163 D CB -0.415 40.592 40.800 0.344 0.000 0.909 163 D HN 0.681 nan 8.370 nan 0.000 0.520 164 A N 1.130 124.101 122.820 0.252 0.000 2.015 164 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 164 A C 2.352 180.087 177.584 0.251 0.000 1.163 164 A CA 1.509 53.700 52.037 0.257 0.000 0.646 164 A CB -0.333 18.712 19.000 0.076 0.000 0.806 164 A HN 0.220 nan 8.150 nan 0.000 0.448 165 A N -1.198 121.699 122.820 0.129 0.000 1.908 165 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 165 A C 1.957 179.714 177.584 0.288 0.000 1.181 165 A CA 1.565 53.652 52.037 0.083 0.000 0.627 165 A CB -0.975 18.073 19.000 0.079 0.000 0.818 165 A HN 0.854 nan 8.150 nan 0.000 0.445 166 W N -0.309 121.081 121.300 0.149 0.000 2.321 166 W HA -0.269 4.391 4.660 -0.000 0.000 0.306 166 W C 1.839 178.381 176.519 0.039 0.000 1.217 166 W CA 2.202 59.590 57.345 0.071 0.000 1.257 166 W CB -0.394 29.034 29.460 -0.053 0.000 1.145 166 W HN 0.470 nan 8.180 nan 0.000 0.509 167 Y N -0.248 120.272 120.300 0.366 0.000 2.314 167 Y HA -0.122 4.427 4.550 -0.000 0.000 0.293 167 Y C 2.303 178.253 175.900 0.084 0.000 1.129 167 Y CA 1.448 59.673 58.100 0.207 0.000 1.201 167 Y CB -0.902 37.739 38.460 0.302 0.000 0.999 167 Y HN -0.096 nan 8.280 nan 0.000 0.541 168 L N -0.447 120.892 121.223 0.193 0.000 2.240 168 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 168 L C 2.057 179.050 176.870 0.206 0.000 1.106 168 L CA 0.993 55.871 54.840 0.064 0.000 0.793 168 L CB -0.414 41.462 42.059 -0.304 0.000 0.927 168 L HN 0.239 nan 8.230 nan 0.000 0.446 169 E N 0.270 120.553 120.200 0.139 0.000 2.085 169 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 169 E C -0.555 176.121 176.600 0.126 0.000 0.994 169 E CA 1.193 57.621 56.400 0.047 0.000 0.801 169 E CB -0.853 28.858 29.700 0.018 0.000 0.743 169 E HN 0.426 nan 8.360 nan 0.000 0.453 170 P HA -0.171 nan 4.420 nan 0.000 0.215 170 P C 1.299 178.813 177.300 0.358 0.000 1.157 170 P CA 1.659 64.932 63.100 0.288 0.000 0.874 170 P CB -0.024 31.802 31.700 0.210 0.000 0.790 171 T N -1.783 112.991 114.554 0.366 0.000 2.851 171 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 171 T C 1.397 176.173 174.700 0.126 0.000 1.043 171 T CA 1.160 63.461 62.100 0.336 0.000 1.140 171 T CB -0.796 68.249 68.868 0.296 0.000 0.872 171 T HN -0.036 nan 8.240 nan 0.000 0.446 172 F N 1.031 120.948 119.950 -0.056 0.000 2.335 172 F HA 0.275 4.802 4.527 -0.000 0.000 0.296 172 F C 2.285 177.831 175.800 -0.423 0.000 1.091 172 F CA 0.601 58.490 58.000 -0.186 0.000 1.399 172 F CB 0.049 38.951 39.000 -0.162 0.000 1.067 172 F HN 0.020 nan 8.300 nan 0.000 0.520 173 K N -1.335 118.800 120.400 -0.442 0.000 2.286 173 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 173 K C 1.445 177.706 176.600 -0.564 0.000 1.078 173 K CA 0.567 56.309 56.287 -0.909 0.000 0.957 173 K CB -0.213 31.462 32.500 -1.375 0.000 1.018 173 K HN 0.175 nan 8.250 nan 0.000 0.484 174 Y N 0.974 121.185 120.300 -0.147 0.000 2.482 174 Y HA 0.042 4.592 4.550 0.000 0.000 0.270 174 Y C 2.026 177.864 175.900 -0.104 0.000 1.152 174 Y CA 0.430 58.462 58.100 -0.115 0.000 1.292 174 Y CB 0.702 39.094 38.460 -0.114 0.000 1.070 174 Y HN 0.179 nan 8.280 nan 0.000 0.528 175 S N -0.992 114.742 115.700 0.057 0.000 2.603 175 S HA 0.239 4.709 4.470 -0.000 0.000 0.220 175 S C 1.704 176.333 174.600 0.048 0.000 0.967 175 S CA 0.516 58.745 58.200 0.048 0.000 0.920 175 S CB -0.139 63.214 63.200 0.255 0.000 0.773 175 S HN 0.562 nan 8.310 nan 0.000 0.529 176 G N -0.199 108.612 108.800 0.018 0.000 2.144 176 G HA2 0.318 4.278 3.960 -0.000 0.000 0.218 176 G HA3 0.318 4.278 3.960 -0.000 0.000 0.218 176 G C 0.676 175.592 174.900 0.027 0.000 0.988 176 G CA -0.229 44.883 45.100 0.021 0.000 0.659 176 G HN 1.928 nan 8.290 nan 0.000 0.522 177 G N -1.303 107.507 108.800 0.016 0.000 2.911 177 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 177 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 177 G C -0.432 174.487 174.900 0.032 0.000 1.136 177 G CA -0.251 44.862 45.100 0.021 0.000 0.764 177 G HN 1.195 nan 8.290 nan 0.000 0.626 178 L N 0.776 122.004 121.223 0.008 0.000 2.334 178 L HA 0.808 5.148 4.340 -0.000 0.000 0.270 178 L C 0.531 177.278 176.870 -0.205 0.000 1.018 178 L CA -1.015 53.792 54.840 -0.055 0.000 0.811 178 L CB 1.916 43.891 42.059 -0.140 0.000 1.271 178 L HN 0.668 nan 8.230 nan 0.000 0.443 179 E N 1.153 121.203 120.200 -0.250 0.000 2.222 179 E HA 0.443 4.792 4.350 -0.000 0.000 0.267 179 E C -1.453 174.883 176.600 -0.440 0.000 0.884 179 E CA -0.911 55.239 56.400 -0.417 0.000 0.764 179 E CB 2.934 32.535 29.700 -0.166 0.000 1.169 179 E HN 0.183 nan 8.360 nan 0.000 0.413 180 L N 3.226 124.046 121.223 -0.671 0.000 2.276 180 L HA 0.246 4.586 4.340 -0.000 0.000 0.286 180 L C -1.040 175.774 176.870 -0.092 0.000 1.061 180 L CA -0.466 54.177 54.840 -0.328 0.000 0.807 180 L CB 1.365 43.154 42.059 -0.451 0.000 1.177 180 L HN 0.321 nan 8.230 nan 0.000 0.429 181 V N 5.596 125.546 119.914 0.060 0.000 2.364 181 V HA 0.648 4.768 4.120 -0.000 0.000 0.272 181 V C 0.805 177.022 176.094 0.205 0.000 1.036 181 V CA -0.227 62.127 62.300 0.090 0.000 0.880 181 V CB 0.569 32.430 31.823 0.065 0.000 0.991 181 V HN 0.908 nan 8.190 nan 0.000 0.460 182 G N 5.362 114.261 108.800 0.164 0.000 2.552 182 G HA2 0.786 4.746 3.960 -0.000 0.000 0.324 182 G HA3 0.786 4.746 3.960 -0.000 0.000 0.324 182 G C -2.407 172.526 174.900 0.056 0.000 1.217 182 G CA -1.102 44.104 45.100 0.176 0.000 0.989 182 G HN 0.614 nan 8.290 nan 0.000 0.490 183 P HA 0.405 nan 4.420 nan 0.000 0.276 183 P C -2.618 174.601 177.300 -0.135 0.000 1.252 183 P CA -1.269 61.807 63.100 -0.039 0.000 0.802 183 P CB 0.816 32.458 31.700 -0.098 0.000 1.035 184 P HA 0.157 nan 4.420 nan 0.000 0.277 184 P C 0.221 177.288 177.300 -0.387 0.000 1.240 184 P CA -0.013 62.734 63.100 -0.588 0.000 0.798 184 P CB 0.423 31.425 31.700 -1.163 0.000 0.979 185 G N 2.194 110.838 108.800 -0.260 0.000 2.432 185 G HA2 0.248 4.208 3.960 -0.000 0.000 0.239 185 G HA3 0.248 4.208 3.960 -0.000 0.000 0.239 185 G C -0.483 174.269 174.900 -0.247 0.000 1.291 185 G CA -0.335 44.654 45.100 -0.185 0.000 0.863 185 G HN 0.428 nan 8.290 nan 0.000 0.560 186 K N 0.470 120.737 120.400 -0.221 0.000 2.468 186 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 186 K C -1.448 175.108 176.600 -0.075 0.000 0.932 186 K CA -0.753 55.403 56.287 -0.219 0.000 0.794 186 K CB 3.023 35.290 32.500 -0.388 0.000 1.241 186 K HN 0.365 nan 8.250 nan 0.000 0.428 187 V N 2.309 122.228 119.914 0.008 0.000 3.147 187 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 187 V C -1.592 174.556 176.094 0.089 0.000 1.302 187 V CA -0.778 61.551 62.300 0.048 0.000 1.015 187 V CB 2.424 34.286 31.823 0.065 0.000 1.086 187 V HN 0.478 nan 8.190 nan 0.000 0.437 188 V N 5.756 125.723 119.914 0.089 0.000 2.439 188 V HA 0.609 4.729 4.120 -0.000 0.000 0.282 188 V C -0.260 175.911 176.094 0.130 0.000 1.039 188 V CA -0.257 62.108 62.300 0.108 0.000 0.913 188 V CB 1.646 33.522 31.823 0.088 0.000 0.983 188 V HN 0.655 nan 8.190 nan 0.000 0.460 189 V N 5.248 125.268 119.914 0.176 0.000 2.604 189 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 189 V C 0.178 176.405 176.094 0.222 0.000 1.043 189 V CA -1.044 61.395 62.300 0.231 0.000 0.888 189 V CB 2.247 34.308 31.823 0.398 0.000 0.995 189 V HN 0.688 nan 8.190 nan 0.000 0.429 190 K N 3.387 123.879 120.400 0.154 0.000 3.006 190 K HA 0.598 4.918 4.320 -0.000 0.000 0.262 190 K C -0.089 176.566 176.600 0.093 0.000 1.289 190 K CA 0.154 56.505 56.287 0.107 0.000 1.245 190 K CB 0.457 32.995 32.500 0.064 0.000 1.614 190 K HN 0.775 nan 8.250 nan 0.000 0.322 191 A N 0.828 123.747 122.820 0.164 0.000 2.515 191 A HA 0.377 4.697 4.320 -0.000 0.000 0.296 191 A C -0.369 177.347 177.584 0.220 0.000 1.094 191 A CA -0.828 51.259 52.037 0.083 0.000 0.718 191 A CB 1.136 20.042 19.000 -0.156 0.000 1.307 191 A HN 0.403 nan 8.150 nan 0.000 0.408 192 N N 1.464 120.237 118.700 0.123 0.000 2.518 192 N HA -0.003 4.737 4.740 -0.000 0.000 0.266 192 N C 1.380 177.076 175.510 0.311 0.000 1.196 192 N CA 0.029 53.200 53.050 0.202 0.000 0.947 192 N CB 0.475 39.031 38.487 0.115 0.000 1.098 192 N HN 0.867 nan 8.380 nan 0.000 0.450 193 W N 4.766 126.303 121.300 0.395 0.000 2.331 193 W HA -0.145 4.515 4.660 0.000 0.000 0.291 193 W C 0.756 177.452 176.519 0.295 0.000 1.214 193 W CA 0.486 58.084 57.345 0.420 0.000 1.228 193 W CB -0.529 29.182 29.460 0.418 0.000 1.135 193 W HN 0.520 nan 8.180 nan 0.000 0.537 194 K N 0.936 120.987 120.400 -0.582 0.000 2.211 194 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 194 K C 2.294 178.732 176.600 -0.271 0.000 1.050 194 K CA 1.636 57.566 56.287 -0.595 0.000 0.945 194 K CB -0.210 31.850 32.500 -0.734 0.000 0.732 194 K HN 0.005 nan 8.250 nan 0.000 0.451 195 S N 0.930 116.474 115.700 -0.260 0.000 2.382 195 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 195 S C 1.665 175.889 174.600 -0.628 0.000 1.027 195 S CA 1.252 59.150 58.200 -0.505 0.000 0.991 195 S CB -0.258 62.560 63.200 -0.637 0.000 0.823 195 S HN 0.210 nan 8.310 nan 0.000 0.469 196 F N 1.862 121.444 119.950 -0.613 0.000 2.163 196 F HA 0.124 4.651 4.527 0.000 0.000 0.297 196 F C 2.614 177.881 175.800 -0.889 0.000 1.094 196 F CA 0.561 57.936 58.000 -1.043 0.000 1.290 196 F CB -0.958 36.691 39.000 -2.250 0.000 1.017 196 F HN 0.154 nan 8.300 nan 0.000 0.483 197 A N 0.856 123.355 122.820 -0.534 0.000 1.902 197 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 197 A C 2.168 179.380 177.584 -0.620 0.000 1.181 197 A CA 1.966 53.806 52.037 -0.328 0.000 0.623 197 A CB -0.995 17.910 19.000 -0.157 0.000 0.818 197 A HN 0.570 nan 8.150 nan 0.000 0.443 198 E N -0.310 119.432 120.200 -0.764 0.000 2.106 198 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 198 E C 1.901 178.064 176.600 -0.729 0.000 0.984 198 E CA 1.092 56.956 56.400 -0.894 0.000 0.806 198 E CB -0.532 28.800 29.700 -0.614 0.000 0.750 198 E HN 0.650 nan 8.360 nan 0.000 0.458 199 N N 0.155 118.596 118.700 -0.432 0.000 2.069 199 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 199 N C 1.504 176.904 175.510 -0.183 0.000 1.031 199 N CA 1.302 54.174 53.050 -0.296 0.000 0.852 199 N CB -0.178 38.146 38.487 -0.271 0.000 1.018 199 N HN 0.186 nan 8.380 nan 0.000 0.423 200 F N 0.586 120.415 119.950 -0.202 0.000 2.367 200 F HA 0.046 4.573 4.527 0.000 0.000 0.298 200 F C 2.293 177.988 175.800 -0.175 0.000 1.094 200 F CA 0.141 58.095 58.000 -0.076 0.000 1.409 200 F CB -0.502 38.561 39.000 0.105 0.000 1.064 200 F HN -0.135 nan 8.300 nan 0.000 0.528 201 V N -0.889 118.941 119.914 -0.140 0.000 2.515 201 V HA -0.029 4.091 4.120 -0.000 0.000 0.250 201 V C 1.708 177.729 176.094 -0.122 0.000 1.058 201 V CA 2.021 64.215 62.300 -0.177 0.000 1.064 201 V CB -0.256 31.392 31.823 -0.292 0.000 0.675 201 V HN 0.404 nan 8.190 nan 0.000 0.461 202 G N -1.261 107.461 108.800 -0.129 0.000 5.068 202 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 202 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 202 G C -0.266 174.819 174.900 0.308 0.000 0.891 202 G CA 0.154 45.318 45.100 0.107 0.000 0.776 202 G HN 0.308 nan 8.290 nan 0.000 0.284 203 D N 1.418 121.947 120.400 0.215 0.000 2.845 203 D HA 0.270 4.910 4.640 -0.000 0.000 0.235 203 D C 1.833 178.398 176.300 0.441 0.000 1.158 203 D CA 0.289 54.507 54.000 0.362 0.000 0.990 203 D CB 0.196 41.098 40.800 0.171 0.000 1.094 203 D HN 0.169 nan 8.370 nan 0.000 0.486 204 G N 0.550 109.608 108.800 0.431 0.000 2.448 204 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 204 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 204 G C 1.288 176.469 174.900 0.468 0.000 1.127 204 G CA 0.224 45.654 45.100 0.549 0.000 0.766 204 G HN 0.418 nan 8.290 nan 0.000 0.552 205 Y N 2.180 122.636 120.300 0.260 0.000 2.256 205 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 205 Y C 2.659 178.661 175.900 0.169 0.000 1.155 205 Y CA 1.407 59.613 58.100 0.178 0.000 1.203 205 Y CB -0.518 38.004 38.460 0.104 0.000 0.980 205 Y HN 0.622 nan 8.280 nan 0.000 0.530 206 H N -1.829 117.312 119.070 0.119 0.000 2.502 206 H HA 0.006 4.562 4.556 -0.000 0.000 0.283 206 H C 2.085 177.414 175.328 0.001 0.000 1.015 206 H CA 1.301 57.335 56.048 -0.024 0.000 1.298 206 H CB -0.823 28.909 29.762 -0.051 0.000 1.411 206 H HN 0.201 nan 8.280 nan 0.000 0.556 207 V N 1.687 121.287 119.914 -0.524 0.000 2.252 207 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 207 V C 3.049 178.991 176.094 -0.254 0.000 1.056 207 V CA 2.198 64.182 62.300 -0.527 0.000 1.022 207 V CB -1.201 30.297 31.823 -0.543 0.000 0.641 207 V HN 0.670 nan 8.190 nan 0.000 0.445 208 G N -2.201 106.551 108.800 -0.080 0.000 2.471 208 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 208 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 208 G C 1.372 176.256 174.900 -0.027 0.000 1.125 208 G CA 0.481 45.576 45.100 -0.009 0.000 0.775 208 G HN 0.570 nan 8.290 nan 0.000 0.548 209 W N 0.542 121.733 121.300 -0.182 0.000 2.924 209 W HA 0.037 4.697 4.660 -0.000 0.000 0.273 209 W C 2.350 178.729 176.519 -0.232 0.000 1.046 209 W CA 1.158 58.393 57.345 -0.183 0.000 1.788 209 W CB -0.324 29.020 29.460 -0.193 0.000 1.127 209 W HN 0.152 nan 8.180 nan 0.000 0.571 210 T N 0.279 114.813 114.554 -0.034 0.000 2.699 210 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 210 T C 1.014 175.429 174.700 -0.474 0.000 1.036 210 T CA 1.512 63.454 62.100 -0.262 0.000 1.147 210 T CB -0.497 68.161 68.868 -0.350 0.000 0.862 210 T HN 0.108 nan 8.240 nan 0.000 0.446 211 H N -0.051 118.838 119.070 -0.301 0.000 2.507 211 H HA 0.574 5.130 4.556 -0.000 0.000 0.294 211 H C 1.993 177.021 175.328 -0.499 0.000 1.064 211 H CA 0.131 55.869 56.048 -0.516 0.000 1.138 211 H CB -0.392 28.849 29.762 -0.869 0.000 1.515 211 H HN 0.341 nan 8.280 nan 0.000 0.547 212 A N 1.267 123.897 122.820 -0.317 0.000 1.903 212 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 212 A C 2.617 180.055 177.584 -0.243 0.000 1.191 212 A CA 2.012 53.868 52.037 -0.302 0.000 0.638 212 A CB -0.637 18.119 19.000 -0.407 0.000 0.823 212 A HN 0.448 nan 8.150 nan 0.000 0.451 213 A N -0.564 122.126 122.820 -0.217 0.000 1.898 213 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 213 A C 2.494 180.011 177.584 -0.112 0.000 1.181 213 A CA 1.992 53.943 52.037 -0.143 0.000 0.620 213 A CB -0.953 17.984 19.000 -0.105 0.000 0.819 213 A HN 1.123 nan 8.150 nan 0.000 0.442 214 A N -0.326 122.384 122.820 -0.183 0.000 1.969 214 A HA 0.034 4.353 4.320 -0.000 0.000 0.218 214 A C 2.137 179.636 177.584 -0.142 0.000 1.169 214 A CA 1.325 53.275 52.037 -0.146 0.000 0.635 214 A CB -0.522 17.992 19.000 -0.810 0.000 0.810 214 A HN 0.466 nan 8.150 nan 0.000 0.445 215 L N -1.380 119.672 121.223 -0.284 0.000 2.056 215 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 215 L C 2.781 179.636 176.870 -0.025 0.000 1.078 215 L CA 1.707 56.477 54.840 -0.117 0.000 0.749 215 L CB -0.429 41.545 42.059 -0.143 0.000 0.901 215 L HN 0.386 nan 8.230 nan 0.000 0.433 216 R N -0.007 120.457 120.500 -0.060 0.000 2.081 216 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 216 R C 2.321 178.615 176.300 -0.010 0.000 1.131 216 R CA 1.505 57.582 56.100 -0.039 0.000 0.960 216 R CB -0.226 30.034 30.300 -0.066 0.000 0.856 216 R HN 0.363 nan 8.270 nan 0.000 0.436 217 A N -0.696 122.125 122.820 0.002 0.000 1.872 217 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 217 A C 2.182 179.791 177.584 0.042 0.000 1.187 217 A CA 1.508 53.542 52.037 -0.005 0.000 0.614 217 A CB -0.789 18.180 19.000 -0.052 0.000 0.826 217 A HN 0.528 nan 8.150 nan 0.000 0.442 218 G N -2.279 106.618 108.800 0.162 0.000 2.744 218 G HA2 0.262 4.222 3.960 -0.000 0.000 0.211 218 G HA3 0.262 4.222 3.960 -0.000 0.000 0.211 218 G C 0.533 175.540 174.900 0.178 0.000 1.146 218 G CA 0.613 45.858 45.100 0.241 0.000 0.787 218 G HN 0.546 nan 8.290 nan 0.000 0.534 219 Q N 0.043 119.923 119.800 0.132 0.000 2.494 219 Q HA -0.195 4.145 4.340 -0.000 0.000 0.272 219 Q C 0.633 176.688 176.000 0.091 0.000 1.145 219 Q CA 0.350 56.202 55.803 0.083 0.000 0.943 219 Q CB -2.109 26.660 28.738 0.051 0.000 1.338 219 Q HN 0.452 nan 8.270 nan 0.000 0.492 220 S N -0.165 115.636 115.700 0.167 0.000 2.559 220 S HA 0.111 4.580 4.470 -0.000 0.000 0.282 220 S C 1.689 176.272 174.600 -0.029 0.000 1.336 220 S CA 0.127 58.412 58.200 0.141 0.000 1.037 220 S CB 1.127 64.549 63.200 0.370 0.000 0.853 220 S HN 0.723 nan 8.310 nan 0.000 0.523 221 V N 2.648 122.427 119.914 -0.225 0.000 2.688 221 V HA -0.064 4.056 4.120 -0.000 0.000 0.256 221 V C 1.637 177.312 176.094 -0.697 0.000 1.084 221 V CA 1.633 63.604 62.300 -0.549 0.000 1.103 221 V CB -1.433 29.857 31.823 -0.888 0.000 0.688 221 V HN 0.814 nan 8.190 nan 0.000 0.480 222 F N 2.408 122.127 119.950 -0.384 0.000 2.771 222 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 222 F C 2.615 178.352 175.800 -0.105 0.000 1.177 222 F CA 0.971 58.833 58.000 -0.231 0.000 1.450 222 F CB -0.619 38.273 39.000 -0.180 0.000 1.114 222 F HN 0.390 nan 8.300 nan 0.000 0.587 223 S N -0.979 114.747 115.700 0.043 0.000 2.469 223 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 223 S C 2.241 176.868 174.600 0.045 0.000 0.998 223 S CA 1.008 59.226 58.200 0.031 0.000 0.957 223 S CB -0.991 62.213 63.200 0.006 0.000 0.764 223 S HN 0.446 nan 8.310 nan 0.000 0.514 224 S N 3.138 118.872 115.700 0.058 0.000 2.400 224 S HA -0.077 4.393 4.470 -0.000 0.000 0.232 224 S C 1.744 176.433 174.600 0.147 0.000 1.025 224 S CA 1.063 59.331 58.200 0.113 0.000 0.993 224 S CB -1.058 62.252 63.200 0.183 0.000 0.808 224 S HN 0.921 nan 8.310 nan 0.000 0.478 225 I N -0.960 119.716 120.570 0.177 0.000 3.904 225 I HA 0.577 4.747 4.170 -0.000 0.000 0.333 225 I C 0.680 176.873 176.117 0.126 0.000 1.361 225 I CA -0.721 60.691 61.300 0.188 0.000 1.116 225 I CB -0.422 37.738 38.000 0.266 0.000 1.028 225 I HN 0.223 nan 8.210 nan 0.000 0.398 226 A N 1.790 124.651 122.820 0.068 0.000 2.565 226 A HA 0.365 4.685 4.320 -0.000 0.000 0.237 226 A C 1.624 179.208 177.584 -0.000 0.000 1.053 226 A CA 0.855 52.889 52.037 -0.005 0.000 0.755 226 A CB -0.636 18.341 19.000 -0.037 0.000 0.980 226 A HN 1.200 nan 8.150 nan 0.000 0.506 227 G N 2.028 110.789 108.800 -0.066 0.000 2.168 227 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.263 227 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.263 227 G C 0.426 175.486 174.900 0.267 0.000 0.977 227 G CA 0.664 45.723 45.100 -0.067 0.000 0.659 227 G HN 1.600 nan 8.290 nan 0.000 0.533 228 N N -1.983 116.882 118.700 0.275 0.000 2.710 228 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 228 N C 1.448 177.107 175.510 0.249 0.000 1.059 228 N CA 1.829 55.066 53.050 0.311 0.000 0.720 228 N CB -1.297 37.427 38.487 0.395 0.000 0.983 228 N HN 1.486 nan 8.380 nan 0.000 0.544 229 A N -0.752 122.179 122.820 0.185 0.000 1.911 229 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 229 A C 0.828 178.488 177.584 0.127 0.000 1.189 229 A CA 1.081 53.204 52.037 0.144 0.000 0.639 229 A CB 0.434 19.497 19.000 0.104 0.000 0.839 229 A HN 0.250 nan 8.150 nan 0.000 0.449 230 K N -0.474 120.005 120.400 0.132 0.000 2.469 230 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 230 K C -1.273 175.419 176.600 0.154 0.000 0.939 230 K CA -0.640 55.721 56.287 0.125 0.000 0.812 230 K CB 2.133 34.696 32.500 0.105 0.000 1.301 230 K HN 0.183 nan 8.250 nan 0.000 0.433 231 L N 2.351 123.662 121.223 0.146 0.000 2.472 231 L HA 0.241 4.581 4.340 -0.000 0.000 0.260 231 L C -2.014 174.968 176.870 0.188 0.000 1.209 231 L CA -1.835 53.109 54.840 0.173 0.000 0.817 231 L CB -0.026 42.114 42.059 0.135 0.000 1.106 231 L HN 0.307 nan 8.230 nan 0.000 0.479 232 P HA 0.048 nan 4.420 nan 0.000 0.268 232 P C -2.034 175.371 177.300 0.174 0.000 1.205 232 P CA -1.048 62.191 63.100 0.231 0.000 0.771 232 P CB 0.008 31.844 31.700 0.228 0.000 0.858 233 P HA -0.143 nan 4.420 nan 0.000 0.223 233 P C 0.684 178.056 177.300 0.119 0.000 1.144 233 P CA 1.341 64.519 63.100 0.129 0.000 0.783 233 P CB 0.163 31.937 31.700 0.124 0.000 0.771 234 E N -0.421 119.862 120.200 0.137 0.000 2.427 234 E HA 0.273 4.623 4.350 -0.000 0.000 0.196 234 E C 1.192 177.877 176.600 0.141 0.000 1.028 234 E CA 0.730 57.205 56.400 0.126 0.000 0.864 234 E CB -0.376 29.409 29.700 0.141 0.000 0.813 234 E HN 0.298 nan 8.360 nan 0.000 0.514 235 G N -0.734 108.158 108.800 0.154 0.000 2.423 235 G HA2 0.086 4.046 3.960 -0.000 0.000 0.684 235 G HA3 0.086 4.046 3.960 -0.000 0.000 0.684 235 G C 0.393 175.398 174.900 0.175 0.000 1.309 235 G CA -0.476 44.723 45.100 0.166 0.000 0.950 235 G HN 0.183 nan 8.290 nan 0.000 0.587 236 A N -0.488 122.410 122.820 0.129 0.000 2.119 236 A HA 0.575 4.895 4.320 -0.000 0.000 0.217 236 A C 2.484 180.029 177.584 -0.064 0.000 1.153 236 A CA 2.409 54.479 52.037 0.056 0.000 0.692 236 A CB -0.913 18.107 19.000 0.034 0.000 0.799 236 A HN 2.973 nan 8.150 nan 0.000 0.458 237 G N -1.788 107.024 108.800 0.019 0.000 2.584 237 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.229 237 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.229 237 G C -0.450 174.313 174.900 -0.229 0.000 1.320 237 G CA -0.090 44.846 45.100 -0.273 0.000 0.891 237 G HN 0.808 nan 8.290 nan 0.000 0.573 238 L N -0.481 120.494 121.223 -0.413 0.000 2.327 238 L HA 0.824 5.164 4.340 -0.000 0.000 0.258 238 L C -0.003 176.707 176.870 -0.266 0.000 1.024 238 L CA -0.750 53.919 54.840 -0.285 0.000 0.825 238 L CB 2.423 44.284 42.059 -0.331 0.000 1.386 238 L HN 0.880 nan 8.230 nan 0.000 0.417 239 Q N 1.902 121.600 119.800 -0.170 0.000 2.345 239 Q HA 0.696 5.036 4.340 -0.000 0.000 0.275 239 Q C -1.602 174.337 176.000 -0.102 0.000 1.063 239 Q CA -0.790 54.935 55.803 -0.129 0.000 0.819 239 Q CB 2.877 31.582 28.738 -0.056 0.000 1.356 239 Q HN 0.574 nan 8.270 nan 0.000 0.418 240 M N 0.085 119.601 119.600 -0.141 0.000 2.631 240 M HA 0.785 5.264 4.480 -0.000 0.000 0.288 240 M C -1.025 175.280 176.300 0.007 0.000 1.260 240 M CA -0.421 54.819 55.300 -0.099 0.000 0.842 240 M CB 2.092 34.475 32.600 -0.361 0.000 1.743 240 M HN 0.392 nan 8.290 nan 0.000 0.461 241 T N -0.108 114.523 114.554 0.127 0.000 2.812 241 T HA 0.941 5.291 4.350 -0.000 0.000 0.294 241 T C -1.437 173.412 174.700 0.248 0.000 1.159 241 T CA 0.094 62.299 62.100 0.174 0.000 1.008 241 T CB 1.320 70.319 68.868 0.219 0.000 1.289 241 T HN 1.404 nan 8.240 nan 0.000 0.514 242 S N 0.596 116.337 115.700 0.069 0.000 2.638 242 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 242 S C 0.848 174.931 174.600 -0.862 0.000 1.157 242 S CA -0.720 57.345 58.200 -0.225 0.000 0.826 242 S CB 1.702 64.852 63.200 -0.084 0.000 1.139 242 S HN 0.908 nan 8.310 nan 0.000 0.474 243 K N -0.138 119.345 120.400 -1.529 0.000 2.063 243 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 243 K C 0.635 176.642 176.600 -0.990 0.000 1.048 243 K CA 1.709 56.837 56.287 -1.932 0.000 0.928 243 K CB -0.400 31.038 32.500 -1.769 0.000 0.713 243 K HN 0.748 nan 8.250 nan 0.000 0.442 244 Y N -0.765 119.237 120.300 -0.497 0.000 2.470 244 Y HA 0.205 4.755 4.550 0.000 0.000 0.284 244 Y C 1.327 176.838 175.900 -0.647 0.000 1.188 244 Y CA 0.281 58.113 58.100 -0.447 0.000 1.269 244 Y CB 1.072 39.180 38.460 -0.587 0.000 1.094 244 Y HN 0.427 nan 8.280 nan 0.000 0.518 245 G N -0.902 107.672 108.800 -0.377 0.000 2.238 245 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 245 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 245 G C 0.321 175.293 174.900 0.120 0.000 0.996 245 G CA -0.009 44.923 45.100 -0.279 0.000 0.632 245 G HN 0.200 nan 8.290 nan 0.000 0.503 246 S N 0.735 116.480 115.700 0.075 0.000 2.562 246 S HA 0.593 5.063 4.470 -0.000 0.000 0.281 246 S C 0.626 175.309 174.600 0.137 0.000 1.333 246 S CA 0.635 58.937 58.200 0.170 0.000 1.052 246 S CB 1.479 64.722 63.200 0.072 0.000 0.884 246 S HN 1.684 nan 8.310 nan 0.000 0.506 247 G N 1.061 109.958 108.800 0.162 0.000 2.608 247 G HA2 0.682 4.641 3.960 -0.000 0.000 0.291 247 G HA3 0.682 4.641 3.960 -0.000 0.000 0.291 247 G C -1.303 173.635 174.900 0.062 0.000 1.425 247 G CA -0.850 44.309 45.100 0.098 0.000 0.787 247 G HN 0.784 nan 8.290 nan 0.000 0.484 248 M N -0.538 119.058 119.600 -0.007 0.000 2.694 248 M HA 0.681 5.161 4.480 -0.000 0.000 0.276 248 M C -0.748 175.504 176.300 -0.080 0.000 1.167 248 M CA -0.757 54.519 55.300 -0.039 0.000 0.849 248 M CB 1.493 34.133 32.600 0.066 0.000 1.705 248 M HN 1.251 nan 8.290 nan 0.000 0.504 249 G N 0.841 109.606 108.800 -0.059 0.000 2.434 249 G HA2 0.692 4.652 3.960 -0.000 0.000 0.330 249 G HA3 0.692 4.652 3.960 -0.000 0.000 0.330 249 G C -1.469 173.374 174.900 -0.096 0.000 1.155 249 G CA -0.824 44.217 45.100 -0.097 0.000 0.917 249 G HN 0.629 nan 8.290 nan 0.000 0.493 250 V N 1.014 120.771 119.914 -0.261 0.000 2.443 250 V HA 0.390 4.510 4.120 -0.000 0.000 0.293 250 V C -1.170 174.622 176.094 -0.504 0.000 1.021 250 V CA -0.585 61.525 62.300 -0.318 0.000 0.848 250 V CB 1.228 32.719 31.823 -0.553 0.000 0.998 250 V HN 0.595 nan 8.190 nan 0.000 0.424 251 F N 3.161 123.038 119.950 -0.121 0.000 2.361 251 F HA 0.448 4.975 4.527 -0.000 0.000 0.364 251 F C 0.224 175.854 175.800 -0.284 0.000 1.117 251 F CA -0.480 57.394 58.000 -0.210 0.000 1.071 251 F CB 0.967 39.951 39.000 -0.027 0.000 1.188 251 F HN 0.466 nan 8.300 nan 0.000 0.464 252 W N 3.242 124.517 121.300 -0.040 0.000 2.295 252 W HA 0.346 5.006 4.660 -0.000 0.000 0.335 252 W C 1.274 177.766 176.519 -0.045 0.000 1.351 252 W CA 0.809 58.148 57.345 -0.011 0.000 1.273 252 W CB 0.345 29.800 29.460 -0.009 0.000 1.214 252 W HN 0.879 nan 8.180 nan 0.000 0.563 253 G N 1.863 110.891 108.800 0.380 0.000 2.205 253 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.261 253 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.261 253 G C 0.112 175.279 174.900 0.445 0.000 0.980 253 G CA -0.132 45.181 45.100 0.354 0.000 0.632 253 G HN 0.669 nan 8.290 nan 0.000 0.533 254 Y N 0.574 120.972 120.300 0.163 0.000 2.971 254 Y HA 0.272 4.822 4.550 -0.000 0.000 0.384 254 Y C 1.819 177.791 175.900 0.120 0.000 1.166 254 Y CA -0.608 57.496 58.100 0.006 0.000 1.973 254 Y CB -0.134 38.136 38.460 -0.318 0.000 2.082 254 Y HN 0.332 nan 8.280 nan 0.000 0.420 255 Y N 1.259 121.659 120.300 0.165 0.000 2.403 255 Y HA -0.271 4.279 4.550 -0.000 0.000 0.291 255 Y C 2.334 178.252 175.900 0.030 0.000 1.143 255 Y CA 1.526 59.682 58.100 0.094 0.000 1.257 255 Y CB 0.026 38.529 38.460 0.072 0.000 0.984 255 Y HN 0.317 nan 8.280 nan 0.000 0.550 256 S N -1.141 114.545 115.700 -0.022 0.000 2.558 256 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 256 S C 1.723 176.142 174.600 -0.301 0.000 0.975 256 S CA 0.284 58.394 58.200 -0.150 0.000 0.912 256 S CB -0.820 62.381 63.200 0.001 0.000 0.776 256 S HN 0.759 nan 8.310 nan 0.000 0.526 257 G N 3.738 112.416 108.800 -0.202 0.000 2.652 257 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.318 257 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.318 257 G C 0.411 175.152 174.900 -0.265 0.000 1.295 257 G CA 0.699 45.690 45.100 -0.182 0.000 0.999 257 G HN 0.891 nan 8.290 nan 0.000 0.548 258 N N 0.703 119.111 118.700 -0.486 0.000 2.434 258 N HA 0.240 4.980 4.740 -0.000 0.000 0.196 258 N C 0.289 175.509 175.510 -0.484 0.000 1.183 258 N CA 0.197 52.705 53.050 -0.904 0.000 0.849 258 N CB -0.106 37.277 38.487 -1.839 0.000 0.992 258 N HN 0.287 nan 8.380 nan 0.000 0.460 259 F N 0.910 120.699 119.950 -0.269 0.000 2.410 259 F HA 0.355 4.882 4.527 -0.000 0.000 0.334 259 F C 1.290 177.094 175.800 0.006 0.000 1.134 259 F CA -1.772 56.148 58.000 -0.135 0.000 1.227 259 F CB 0.406 39.343 39.000 -0.106 0.000 1.194 259 F HN -0.147 nan 8.300 nan 0.000 0.571 260 S N 0.928 116.797 115.700 0.281 0.000 2.634 260 S HA 0.367 4.837 4.470 -0.000 0.000 0.261 260 S C 1.287 175.973 174.600 0.144 0.000 1.271 260 S CA -0.153 58.189 58.200 0.237 0.000 0.985 260 S CB 0.950 64.293 63.200 0.238 0.000 0.968 260 S HN 0.722 nan 8.310 nan 0.000 0.568 261 A N 1.441 124.326 122.820 0.109 0.000 1.986 261 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 261 A C 1.686 179.302 177.584 0.054 0.000 1.171 261 A CA 2.023 54.101 52.037 0.069 0.000 0.640 261 A CB -0.936 18.095 19.000 0.051 0.000 0.811 261 A HN 0.892 nan 8.150 nan 0.000 0.451 262 D N -1.114 119.312 120.400 0.043 0.000 2.310 262 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 262 D C 1.465 177.773 176.300 0.015 0.000 0.965 262 D CA 0.847 54.860 54.000 0.021 0.000 0.879 262 D CB -0.352 40.450 40.800 0.004 0.000 0.921 262 D HN 0.366 nan 8.370 nan 0.000 0.510 263 M N -0.223 119.393 119.600 0.027 0.000 2.492 263 M HA 0.226 4.706 4.480 -0.000 0.000 0.255 263 M C 2.053 178.409 176.300 0.092 0.000 1.139 263 M CA 0.084 55.402 55.300 0.030 0.000 1.096 263 M CB 0.015 32.617 32.600 0.003 0.000 1.360 263 M HN 0.062 nan 8.290 nan 0.000 0.480 264 I N 0.939 121.564 120.570 0.092 0.000 2.133 264 I HA -0.201 3.969 4.170 -0.000 0.000 0.238 264 I C -0.492 175.688 176.117 0.106 0.000 1.074 264 I CA 1.546 62.905 61.300 0.098 0.000 1.342 264 I CB -1.903 36.135 38.000 0.064 0.000 1.053 264 I HN 0.133 nan 8.210 nan 0.000 0.404 265 P HA -0.150 nan 4.420 nan 0.000 0.215 265 P C 0.940 178.309 177.300 0.116 0.000 1.157 265 P CA 1.542 64.695 63.100 0.089 0.000 0.868 265 P CB -0.044 31.695 31.700 0.065 0.000 0.788 266 D N -1.083 119.382 120.400 0.109 0.000 2.144 266 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 266 D C 2.083 178.503 176.300 0.200 0.000 0.978 266 D CA 0.857 54.934 54.000 0.129 0.000 0.833 266 D CB -0.736 40.114 40.800 0.083 0.000 0.961 266 D HN 0.134 nan 8.370 nan 0.000 0.470 267 L N 0.127 121.472 121.223 0.204 0.000 2.027 267 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 267 L C 2.422 179.582 176.870 0.484 0.000 1.074 267 L CA 0.740 55.768 54.840 0.312 0.000 0.745 267 L CB -0.195 41.984 42.059 0.201 0.000 0.898 267 L HN 0.046 nan 8.230 nan 0.000 0.433 268 M N -0.674 119.136 119.600 0.349 0.000 2.108 268 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 268 M C 2.504 178.936 176.300 0.220 0.000 1.066 268 M CA 1.964 57.444 55.300 0.301 0.000 1.107 268 M CB -1.288 31.429 32.600 0.194 0.000 1.356 268 M HN 0.302 nan 8.290 nan 0.000 0.406 269 A N -0.458 122.486 122.820 0.206 0.000 1.902 269 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 269 A C 2.122 179.812 177.584 0.177 0.000 1.181 269 A CA 1.346 53.478 52.037 0.159 0.000 0.623 269 A CB -1.041 18.044 19.000 0.143 0.000 0.818 269 A HN 0.431 nan 8.150 nan 0.000 0.443 270 F N 0.978 121.010 119.950 0.136 0.000 2.102 270 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 270 F C 2.353 178.217 175.800 0.106 0.000 1.105 270 F CA 1.703 59.790 58.000 0.145 0.000 1.239 270 F CB -0.606 38.520 39.000 0.210 0.000 0.991 270 F HN 0.214 nan 8.300 nan 0.000 0.474 271 G N -0.478 108.418 108.800 0.160 0.000 2.402 271 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 271 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 271 G C 1.785 176.611 174.900 -0.123 0.000 1.162 271 G CA 0.693 45.591 45.100 -0.337 0.000 0.777 271 G HN 0.589 nan 8.290 nan 0.000 0.539 272 A N 1.065 123.851 122.820 -0.056 0.000 1.933 272 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 272 A C 2.772 180.325 177.584 -0.051 0.000 1.175 272 A CA 2.106 54.133 52.037 -0.018 0.000 0.628 272 A CB -0.631 18.381 19.000 0.020 0.000 0.814 272 A HN 0.701 nan 8.150 nan 0.000 0.444 273 A N -0.296 122.467 122.820 -0.095 0.000 1.873 273 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 273 A C 2.141 179.605 177.584 -0.200 0.000 1.186 273 A CA 1.866 53.819 52.037 -0.139 0.000 0.616 273 A CB -0.398 18.503 19.000 -0.165 0.000 0.823 273 A HN 0.508 nan 8.150 nan 0.000 0.442 274 K N -0.545 119.682 120.400 -0.289 0.000 2.155 274 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 274 K C 2.280 178.679 176.600 -0.336 0.000 1.052 274 K CA 1.274 57.347 56.287 -0.356 0.000 0.948 274 K CB -0.147 32.063 32.500 -0.483 0.000 0.728 274 K HN 0.639 nan 8.250 nan 0.000 0.448 275 Q N 0.872 120.565 119.800 -0.179 0.000 2.096 275 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 275 Q C 1.814 177.755 176.000 -0.097 0.000 0.982 275 Q CA 2.014 57.767 55.803 -0.083 0.000 0.850 275 Q CB 0.002 28.779 28.738 0.065 0.000 0.901 275 Q HN 0.365 nan 8.270 nan 0.000 0.422 276 E N 0.132 120.278 120.200 -0.090 0.000 2.077 276 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 276 E C 1.860 178.403 176.600 -0.095 0.000 0.989 276 E CA 1.331 57.686 56.400 -0.075 0.000 0.800 276 E CB 0.164 29.827 29.700 -0.062 0.000 0.746 276 E HN 0.264 nan 8.360 nan 0.000 0.452 277 K N 0.068 120.391 120.400 -0.128 0.000 2.026 277 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 277 K C 2.246 178.761 176.600 -0.141 0.000 1.048 277 K CA 1.243 57.453 56.287 -0.129 0.000 0.929 277 K CB -0.179 32.232 32.500 -0.148 0.000 0.713 277 K HN 0.232 nan 8.250 nan 0.000 0.439 278 L N 0.575 121.684 121.223 -0.190 0.000 2.141 278 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 278 L C 2.532 179.311 176.870 -0.152 0.000 1.094 278 L CA 0.693 55.414 54.840 -0.199 0.000 0.763 278 L CB -0.542 41.346 42.059 -0.285 0.000 0.908 278 L HN 0.210 nan 8.230 nan 0.000 0.437 279 A N 0.437 123.190 122.820 -0.112 0.000 1.978 279 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 279 A C 2.261 179.794 177.584 -0.085 0.000 1.170 279 A CA 1.745 53.734 52.037 -0.081 0.000 0.636 279 A CB -0.309 18.659 19.000 -0.054 0.000 0.810 279 A HN 0.371 nan 8.150 nan 0.000 0.448 280 K N -0.482 119.865 120.400 -0.087 0.000 2.217 280 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 280 K C 1.765 178.311 176.600 -0.090 0.000 1.051 280 K CA 1.435 57.676 56.287 -0.077 0.000 0.952 280 K CB -0.042 32.418 32.500 -0.067 0.000 0.736 280 K HN 0.663 nan 8.250 nan 0.000 0.453 281 E N 0.426 120.553 120.200 -0.121 0.000 2.127 281 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 281 E C 1.766 178.239 176.600 -0.211 0.000 0.964 281 E CA 0.868 57.180 56.400 -0.147 0.000 0.832 281 E CB 0.271 29.877 29.700 -0.157 0.000 0.790 281 E HN 0.385 nan 8.360 nan 0.000 0.465 282 I N -3.409 117.010 120.570 -0.251 0.000 4.240 282 I HA 0.467 4.637 4.170 -0.000 0.000 0.331 282 I C 0.599 176.612 176.117 -0.172 0.000 1.381 282 I CA -0.109 61.004 61.300 -0.311 0.000 1.136 282 I CB 1.056 38.721 38.000 -0.560 0.000 1.137 282 I HN 0.047 nan 8.210 nan 0.000 0.411 283 G N 1.705 110.435 108.800 -0.116 0.000 2.662 283 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 283 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 283 G C -0.455 174.421 174.900 -0.039 0.000 1.271 283 G CA -0.025 45.038 45.100 -0.062 0.000 0.816 283 G HN 0.150 nan 8.290 nan 0.000 0.608 284 D N -0.545 119.842 120.400 -0.020 0.000 2.092 284 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 284 D C 2.782 179.100 176.300 0.029 0.000 0.994 284 D CA 1.795 55.791 54.000 -0.006 0.000 0.828 284 D CB -0.263 40.528 40.800 -0.016 0.000 0.963 284 D HN 0.382 nan 8.370 nan 0.000 0.450 285 V N 0.957 120.901 119.914 0.051 0.000 2.295 285 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 285 V C 2.449 178.664 176.094 0.201 0.000 1.049 285 V CA 1.679 64.060 62.300 0.135 0.000 1.024 285 V CB -0.364 31.572 31.823 0.187 0.000 0.648 285 V HN 0.150 nan 8.190 nan 0.000 0.447 286 R N 0.059 120.615 120.500 0.094 0.000 2.115 286 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 286 R C 2.398 178.734 176.300 0.059 0.000 1.111 286 R CA 1.254 57.350 56.100 -0.006 0.000 0.976 286 R CB -0.533 29.649 30.300 -0.196 0.000 0.870 286 R HN 0.529 nan 8.270 nan 0.000 0.445 287 A N 1.222 124.070 122.820 0.048 0.000 1.972 287 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 287 A C 2.123 179.830 177.584 0.205 0.000 1.169 287 A CA 1.089 53.176 52.037 0.083 0.000 0.635 287 A CB -0.394 18.607 19.000 0.002 0.000 0.810 287 A HN 0.186 nan 8.150 nan 0.000 0.446 288 R N -0.302 120.322 120.500 0.206 0.000 2.092 288 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 288 R C 1.895 178.435 176.300 0.400 0.000 1.119 288 R CA 1.358 57.627 56.100 0.282 0.000 0.970 288 R CB -0.344 30.097 30.300 0.236 0.000 0.864 288 R HN 0.572 nan 8.270 nan 0.000 0.440 289 I N 0.217 121.041 120.570 0.423 0.000 2.208 289 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 289 I C 2.227 178.510 176.117 0.278 0.000 1.097 289 I CA 1.394 62.904 61.300 0.351 0.000 1.363 289 I CB -0.543 37.614 38.000 0.262 0.000 1.051 289 I HN 0.271 nan 8.210 nan 0.000 0.413 290 Y N 3.258 123.658 120.300 0.167 0.000 2.139 290 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 290 Y C 2.127 178.144 175.900 0.196 0.000 1.179 290 Y CA 1.951 60.146 58.100 0.158 0.000 1.161 290 Y CB -0.225 38.283 38.460 0.080 0.000 0.970 290 Y HN 0.197 nan 8.280 nan 0.000 0.511 291 R N 0.143 120.590 120.500 -0.088 0.000 2.609 291 R HA 0.399 4.739 4.340 -0.000 0.000 0.326 291 R C -0.453 175.971 176.300 0.206 0.000 1.090 291 R CA -0.133 55.855 56.100 -0.186 0.000 1.072 291 R CB -0.514 29.614 30.300 -0.286 0.000 1.330 291 R HN 0.010 nan 8.270 nan 0.000 0.572 292 S N 0.066 115.920 115.700 0.256 0.000 2.722 292 S HA 0.438 4.908 4.470 -0.000 0.000 0.292 292 S C -1.062 173.743 174.600 0.341 0.000 1.135 292 S CA -0.736 57.652 58.200 0.313 0.000 1.003 292 S CB 0.763 64.114 63.200 0.252 0.000 1.067 292 S HN 0.351 nan 8.310 nan 0.000 0.546 293 F N 2.262 122.343 119.950 0.218 0.000 2.404 293 F HA 0.524 5.050 4.527 -0.000 0.000 0.358 293 F C -1.298 174.662 175.800 0.268 0.000 1.120 293 F CA -0.756 57.394 58.000 0.251 0.000 1.144 293 F CB 0.135 39.328 39.000 0.321 0.000 1.133 293 F HN 0.185 nan 8.300 nan 0.000 0.495 294 L N 7.175 128.302 121.223 -0.161 0.000 2.296 294 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 294 L C -0.568 176.059 176.870 -0.406 0.000 1.023 294 L CA -0.659 54.140 54.840 -0.068 0.000 0.812 294 L CB 1.481 43.697 42.059 0.262 0.000 1.223 294 L HN 0.634 nan 8.230 nan 0.000 0.421 295 N N 2.089 120.609 118.700 -0.300 0.000 2.372 295 N HA 0.779 5.518 4.740 -0.000 0.000 0.285 295 N C -0.474 174.773 175.510 -0.439 0.000 1.008 295 N CA -0.443 52.380 53.050 -0.379 0.000 0.880 295 N CB 2.649 41.083 38.487 -0.089 0.000 1.239 295 N HN 0.615 nan 8.380 nan 0.000 0.484 296 G N 0.133 108.365 108.800 -0.946 0.000 2.682 296 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 296 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 296 G C -1.631 172.948 174.900 -0.536 0.000 1.425 296 G CA -0.483 44.140 45.100 -0.794 0.000 0.807 296 G HN 0.415 nan 8.290 nan 0.000 0.482 297 T N 1.248 115.761 114.554 -0.068 0.000 2.879 297 T HA 0.410 4.760 4.350 -0.000 0.000 0.290 297 T C -0.340 174.537 174.700 0.295 0.000 0.993 297 T CA -0.373 61.812 62.100 0.140 0.000 0.975 297 T CB 1.225 70.183 68.868 0.149 0.000 0.981 297 T HN 0.336 nan 8.240 nan 0.000 0.439 298 I N 3.703 124.461 120.570 0.313 0.000 2.363 298 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 298 I C 0.435 176.772 176.117 0.367 0.000 1.075 298 I CA -1.032 60.440 61.300 0.287 0.000 1.333 298 I CB -0.498 37.630 38.000 0.214 0.000 1.415 298 I HN 0.644 nan 8.210 nan 0.000 0.502 299 F N 10.347 130.445 119.950 0.247 0.000 2.629 299 F HA 0.063 4.590 4.527 -0.000 0.000 0.377 299 F C -1.212 174.782 175.800 0.324 0.000 1.101 299 F CA -0.508 57.657 58.000 0.275 0.000 1.301 299 F CB 0.685 39.732 39.000 0.078 0.000 1.062 299 F HN 0.405 nan 8.300 nan 0.000 0.583 300 P HA -0.052 nan 4.420 nan 0.000 0.224 300 P C -0.238 177.131 177.300 0.117 0.000 1.159 300 P CA 1.008 63.668 63.100 -0.733 0.000 0.824 300 P CB 0.237 31.290 31.700 -1.078 0.000 0.833 301 N N -0.925 117.865 118.700 0.149 0.000 2.387 301 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 301 N C -0.696 174.889 175.510 0.125 0.000 1.369 301 N CA -0.320 52.952 53.050 0.369 0.000 0.867 301 N CB -0.951 37.706 38.487 0.284 0.000 1.341 301 N HN 0.069 nan 8.380 nan 0.000 0.495 302 N N 0.309 119.050 118.700 0.067 0.000 2.407 302 N HA 0.302 5.041 4.740 -0.000 0.000 0.277 302 N C -1.248 174.154 175.510 -0.180 0.000 0.995 302 N CA -0.087 52.854 53.050 -0.182 0.000 0.903 302 N CB 1.188 39.669 38.487 -0.011 0.000 1.218 302 N HN -0.028 nan 8.380 nan 0.000 0.487 303 S N 1.997 117.434 115.700 -0.437 0.000 2.638 303 S HA 0.735 5.205 4.470 -0.000 0.000 0.302 303 S C -1.144 173.293 174.600 -0.272 0.000 1.096 303 S CA -0.588 57.482 58.200 -0.217 0.000 0.953 303 S CB 1.074 64.262 63.200 -0.021 0.000 1.107 303 S HN 0.567 nan 8.310 nan 0.000 0.503 304 F N -0.609 119.323 119.950 -0.029 0.000 2.668 304 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 304 F C -2.051 173.910 175.800 0.269 0.000 1.117 304 F CA -1.290 56.782 58.000 0.120 0.000 0.951 304 F CB 0.815 39.941 39.000 0.210 0.000 1.323 304 F HN 0.324 nan 8.300 nan 0.000 0.451 305 L N 2.408 123.868 121.223 0.395 0.000 2.362 305 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 305 L C -0.069 176.950 176.870 0.248 0.000 0.998 305 L CA -0.894 53.993 54.840 0.078 0.000 0.820 305 L CB 2.470 44.518 42.059 -0.019 0.000 1.270 305 L HN 0.978 nan 8.230 nan 0.000 0.415 306 T N -1.387 113.254 114.554 0.146 0.000 2.902 306 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 306 T C 0.883 175.548 174.700 -0.058 0.000 0.992 306 T CA 0.336 62.559 62.100 0.204 0.000 1.015 306 T CB 1.939 71.011 68.868 0.340 0.000 1.044 306 T HN 0.961 nan 8.240 nan 0.000 0.520 307 G N 1.583 110.303 108.800 -0.134 0.000 5.347 307 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.299 307 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.299 307 G C 0.576 175.116 174.900 -0.600 0.000 1.492 307 G CA 0.368 45.247 45.100 -0.368 0.000 0.991 307 G HN 2.012 nan 8.290 nan 0.000 0.749 308 S N 1.541 116.898 115.700 -0.571 0.000 3.530 308 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 308 S C 0.385 174.642 174.600 -0.571 0.000 1.280 308 S CA 0.760 58.269 58.200 -1.153 0.000 0.946 308 S CB 0.921 63.336 63.200 -1.308 0.000 1.501 308 S HN 1.909 nan 8.310 nan 0.000 0.498 309 A N 2.957 125.453 122.820 -0.541 0.000 2.457 309 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 309 A C 0.595 177.828 177.584 -0.584 0.000 1.288 309 A CA -0.261 51.264 52.037 -0.853 0.000 0.956 309 A CB -0.665 17.431 19.000 -1.507 0.000 1.135 309 A HN 1.206 nan 8.150 nan 0.000 0.535 310 A N 2.242 125.002 122.820 -0.101 0.000 2.380 310 A HA 0.849 5.168 4.320 -0.000 0.000 0.315 310 A C -1.204 176.738 177.584 0.597 0.000 1.101 310 A CA -0.433 51.745 52.037 0.235 0.000 0.771 310 A CB 1.041 20.164 19.000 0.205 0.000 1.287 310 A HN 0.879 nan 8.150 nan 0.000 0.436 311 F N 1.850 122.005 119.950 0.343 0.000 2.562 311 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 311 F C -0.245 175.638 175.800 0.138 0.000 1.154 311 F CA -0.448 57.714 58.000 0.269 0.000 0.931 311 F CB 1.745 40.910 39.000 0.275 0.000 1.198 311 F HN 0.552 nan 8.300 nan 0.000 0.444 312 R N 4.104 124.372 120.500 -0.385 0.000 2.740 312 R HA 0.799 5.139 4.340 -0.000 0.000 0.282 312 R C -1.648 174.158 176.300 -0.824 0.000 0.969 312 R CA -1.064 54.642 56.100 -0.655 0.000 0.918 312 R CB 1.888 31.400 30.300 -1.313 0.000 1.175 312 R HN 0.369 nan 8.270 nan 0.000 0.464 313 V N 1.653 121.158 119.914 -0.682 0.000 2.531 313 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 313 V C -0.938 174.774 176.094 -0.637 0.000 1.034 313 V CA -0.979 60.946 62.300 -0.626 0.000 0.865 313 V CB 1.795 33.389 31.823 -0.381 0.000 0.995 313 V HN 0.689 nan 8.190 nan 0.000 0.424 314 W N 3.659 124.867 121.300 -0.153 0.000 2.228 314 W HA 0.450 5.110 4.660 -0.000 0.000 0.364 314 W C 0.463 176.914 176.519 -0.114 0.000 0.917 314 W CA -0.620 56.625 57.345 -0.168 0.000 1.513 314 W CB 0.201 29.648 29.460 -0.021 0.000 1.494 314 W HN 0.419 nan 8.180 nan 0.000 0.346 315 N N 5.307 123.986 118.700 -0.036 0.000 2.411 315 N HA 0.156 4.896 4.740 -0.000 0.000 0.259 315 N C -2.229 173.270 175.510 -0.017 0.000 1.103 315 N CA -1.440 51.531 53.050 -0.133 0.000 0.954 315 N CB 0.879 39.212 38.487 -0.257 0.000 1.085 315 N HN 0.074 nan 8.380 nan 0.000 0.485 316 P HA 0.148 nan 4.420 nan 0.000 0.276 316 P C 0.424 177.796 177.300 0.121 0.000 1.230 316 P CA -0.055 63.100 63.100 0.091 0.000 0.776 316 P CB 1.368 32.993 31.700 -0.126 0.000 0.888 317 I N 1.417 122.072 120.570 0.142 0.000 3.136 317 I HA 0.076 4.246 4.170 -0.000 0.000 0.262 317 I C 0.788 176.863 176.117 -0.071 0.000 1.132 317 I CA 0.862 62.203 61.300 0.068 0.000 1.450 317 I CB 0.083 38.110 38.000 0.045 0.000 1.315 317 I HN 0.398 nan 8.210 nan 0.000 0.460 318 D N -1.007 119.199 120.400 -0.324 0.000 2.812 318 D HA 0.013 4.653 4.640 -0.000 0.000 0.318 318 D C 0.529 176.257 176.300 -0.954 0.000 1.234 318 D CA -0.470 52.941 54.000 -0.983 0.000 0.989 318 D CB 0.038 40.554 40.800 -0.475 0.000 1.442 318 D HN 0.017 nan 8.370 nan 0.000 0.537 319 E N -0.274 119.423 120.200 -0.838 0.000 2.265 319 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 319 E C 0.069 176.654 176.600 -0.024 0.000 0.996 319 E CA 1.080 57.342 56.400 -0.230 0.000 0.832 319 E CB -0.363 29.320 29.700 -0.028 0.000 0.756 319 E HN 0.403 nan 8.360 nan 0.000 0.491 320 N N 0.020 118.687 118.700 -0.055 0.000 2.365 320 N HA 0.116 4.856 4.740 -0.000 0.000 0.257 320 N C -1.330 174.208 175.510 0.047 0.000 1.287 320 N CA 0.040 53.102 53.050 0.020 0.000 0.882 320 N CB 1.083 39.576 38.487 0.010 0.000 1.250 320 N HN -0.035 nan 8.380 nan 0.000 0.507 321 T N -0.343 114.243 114.554 0.054 0.000 3.071 321 T HA 0.430 4.780 4.350 -0.000 0.000 0.311 321 T C -0.818 173.973 174.700 0.152 0.000 1.042 321 T CA -0.375 61.779 62.100 0.090 0.000 1.028 321 T CB 2.177 71.063 68.868 0.030 0.000 1.068 321 T HN -0.174 nan 8.240 nan 0.000 0.451 322 T N 2.145 116.818 114.554 0.200 0.000 2.916 322 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 322 T C -0.843 173.935 174.700 0.131 0.000 1.031 322 T CA -0.733 61.482 62.100 0.192 0.000 0.993 322 T CB 2.217 71.226 68.868 0.236 0.000 1.045 322 T HN 0.661 nan 8.240 nan 0.000 0.454 323 E N 2.845 123.124 120.200 0.132 0.000 2.044 323 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 323 E C -0.854 175.883 176.600 0.229 0.000 1.031 323 E CA -0.479 56.032 56.400 0.185 0.000 0.824 323 E CB 0.506 30.353 29.700 0.245 0.000 1.076 323 E HN 0.306 nan 8.360 nan 0.000 0.395 324 V N 5.769 125.798 119.914 0.190 0.000 2.385 324 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 324 V C -0.543 175.711 176.094 0.266 0.000 1.043 324 V CA -0.512 61.885 62.300 0.161 0.000 0.906 324 V CB 0.074 31.958 31.823 0.102 0.000 0.995 324 V HN 0.622 nan 8.190 nan 0.000 0.467 325 W N 2.731 123.923 121.300 -0.179 0.000 2.469 325 W HA 0.642 5.302 4.660 -0.000 0.000 0.320 325 W C 0.244 176.611 176.519 -0.253 0.000 1.086 325 W CA -0.834 56.385 57.345 -0.209 0.000 1.211 325 W CB 1.393 30.754 29.460 -0.166 0.000 1.298 325 W HN 0.378 nan 8.180 nan 0.000 0.525 326 T N 3.812 118.328 114.554 -0.063 0.000 2.864 326 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 326 T C -1.111 173.554 174.700 -0.059 0.000 1.011 326 T CA -0.520 61.563 62.100 -0.028 0.000 0.975 326 T CB 0.289 69.163 68.868 0.010 0.000 0.962 326 T HN 0.051 nan 8.240 nan 0.000 0.448 327 Y N 1.175 121.584 120.300 0.182 0.000 2.496 327 Y HA 0.709 5.259 4.550 -0.000 0.000 0.331 327 Y C 0.561 176.578 175.900 0.196 0.000 1.140 327 Y CA -1.188 57.033 58.100 0.203 0.000 1.166 327 Y CB 1.216 39.861 38.460 0.307 0.000 1.249 327 Y HN 0.734 nan 8.280 nan 0.000 0.479 328 A N 2.284 125.294 122.820 0.316 0.000 2.295 328 A HA 0.768 5.088 4.320 -0.000 0.000 0.318 328 A C -1.139 176.584 177.584 0.232 0.000 1.134 328 A CA -0.464 51.683 52.037 0.184 0.000 0.827 328 A CB 0.084 19.134 19.000 0.083 0.000 1.136 328 A HN 0.661 nan 8.150 nan 0.000 0.493 329 F N 0.415 120.420 119.950 0.092 0.000 2.579 329 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 329 F C -0.398 175.384 175.800 -0.030 0.000 1.058 329 F CA -1.184 56.806 58.000 -0.017 0.000 0.944 329 F CB 1.497 40.461 39.000 -0.060 0.000 1.245 329 F HN 0.582 nan 8.300 nan 0.000 0.477 330 V N -1.138 118.875 119.914 0.165 0.000 3.040 330 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 330 V C -0.814 175.360 176.094 0.134 0.000 1.115 330 V CA -1.125 61.216 62.300 0.069 0.000 0.998 330 V CB 1.707 33.520 31.823 -0.017 0.000 1.042 330 V HN 0.918 nan 8.190 nan 0.000 0.433 331 E N 1.492 121.773 120.200 0.134 0.000 2.316 331 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 331 E C 0.425 177.088 176.600 0.105 0.000 1.029 331 E CA -0.336 56.170 56.400 0.177 0.000 0.871 331 E CB 1.475 31.379 29.700 0.341 0.000 1.022 331 E HN 0.641 nan 8.360 nan 0.000 0.418 332 K N 1.924 122.376 120.400 0.087 0.000 2.160 332 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 332 K C 0.938 177.582 176.600 0.075 0.000 1.047 332 K CA 1.548 57.867 56.287 0.054 0.000 0.930 332 K CB -0.012 32.514 32.500 0.043 0.000 0.720 332 K HN 0.520 nan 8.250 nan 0.000 0.450 333 D N -0.200 120.285 120.400 0.141 0.000 2.328 333 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 333 D C 0.442 176.886 176.300 0.239 0.000 1.072 333 D CA 0.013 54.119 54.000 0.177 0.000 0.850 333 D CB -0.176 40.737 40.800 0.187 0.000 0.922 333 D HN 0.042 nan 8.370 nan 0.000 0.516 334 M N 0.917 120.568 119.600 0.086 0.000 2.248 334 M HA 0.214 4.694 4.480 -0.000 0.000 0.337 334 M C -2.121 174.140 176.300 -0.065 0.000 1.121 334 M CA -1.414 53.761 55.300 -0.210 0.000 1.155 334 M CB 0.466 32.806 32.600 -0.434 0.000 1.514 334 M HN -0.242 nan 8.290 nan 0.000 0.452 335 P HA -0.053 nan 4.420 nan 0.000 0.267 335 P C 0.051 177.325 177.300 -0.044 0.000 1.200 335 P CA 0.181 63.275 63.100 -0.010 0.000 0.772 335 P CB 0.512 32.217 31.700 0.008 0.000 0.855 336 E N 2.196 122.383 120.200 -0.022 0.000 2.085 336 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 336 E C 1.378 177.954 176.600 -0.040 0.000 0.994 336 E CA 1.964 58.347 56.400 -0.029 0.000 0.801 336 E CB -0.815 28.875 29.700 -0.016 0.000 0.743 336 E HN 0.460 nan 8.360 nan 0.000 0.453 337 D N -1.140 119.240 120.400 -0.034 0.000 2.123 337 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 337 D C 1.838 178.104 176.300 -0.058 0.000 0.992 337 D CA 1.071 55.048 54.000 -0.038 0.000 0.833 337 D CB -0.185 40.600 40.800 -0.025 0.000 0.954 337 D HN 0.251 nan 8.370 nan 0.000 0.455 338 L N 0.843 122.023 121.223 -0.072 0.000 2.046 338 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 338 L C 1.929 178.727 176.870 -0.119 0.000 1.077 338 L CA 1.734 56.511 54.840 -0.105 0.000 0.747 338 L CB -0.427 41.538 42.059 -0.158 0.000 0.896 338 L HN -0.064 nan 8.230 nan 0.000 0.432 339 K N -0.783 119.551 120.400 -0.111 0.000 2.032 339 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 339 K C 2.197 178.751 176.600 -0.077 0.000 1.048 339 K CA 1.882 58.114 56.287 -0.091 0.000 0.927 339 K CB -0.246 32.214 32.500 -0.068 0.000 0.712 339 K HN 0.332 nan 8.250 nan 0.000 0.441 340 R N 0.511 120.970 120.500 -0.068 0.000 2.092 340 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 340 R C 2.413 178.660 176.300 -0.087 0.000 1.119 340 R CA 1.257 57.319 56.100 -0.063 0.000 0.970 340 R CB -0.145 30.125 30.300 -0.050 0.000 0.864 340 R HN 0.151 nan 8.270 nan 0.000 0.440 341 R N 0.029 120.466 120.500 -0.104 0.000 2.075 341 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 341 R C 2.289 178.454 176.300 -0.224 0.000 1.126 341 R CA 1.236 57.249 56.100 -0.145 0.000 0.963 341 R CB -0.357 29.866 30.300 -0.129 0.000 0.858 341 R HN 0.045 nan 8.270 nan 0.000 0.435 342 V N 1.059 120.858 119.914 -0.192 0.000 2.295 342 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 342 V C 2.440 178.444 176.094 -0.149 0.000 1.049 342 V CA 2.014 64.196 62.300 -0.197 0.000 1.024 342 V CB -0.740 31.041 31.823 -0.069 0.000 0.648 342 V HN 0.428 nan 8.190 nan 0.000 0.447 343 A N 0.007 122.772 122.820 -0.092 0.000 1.883 343 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 343 A C 1.986 179.531 177.584 -0.064 0.000 1.186 343 A CA 2.244 54.254 52.037 -0.046 0.000 0.624 343 A CB -0.691 18.292 19.000 -0.028 0.000 0.822 343 A HN 0.553 nan 8.150 nan 0.000 0.444 344 D N -0.153 120.186 120.400 -0.102 0.000 2.144 344 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 344 D C 2.181 178.396 176.300 -0.141 0.000 0.978 344 D CA 1.406 55.348 54.000 -0.097 0.000 0.833 344 D CB -0.426 40.318 40.800 -0.093 0.000 0.961 344 D HN 0.434 nan 8.370 nan 0.000 0.470 345 A N 0.545 123.182 122.820 -0.306 0.000 1.969 345 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 345 A C 2.479 179.927 177.584 -0.227 0.000 1.169 345 A CA 0.906 52.635 52.037 -0.513 0.000 0.635 345 A CB -0.621 17.544 19.000 -1.392 0.000 0.810 345 A HN 0.128 nan 8.150 nan 0.000 0.445 346 V N 0.163 120.062 119.914 -0.025 0.000 2.255 346 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 346 V C 2.746 178.887 176.094 0.079 0.000 1.051 346 V CA 2.117 64.522 62.300 0.174 0.000 1.018 346 V CB -0.745 31.170 31.823 0.153 0.000 0.641 346 V HN 0.556 nan 8.190 nan 0.000 0.445 347 Q N -0.225 119.598 119.800 0.038 0.000 2.124 347 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 347 Q C 2.323 178.361 176.000 0.063 0.000 0.977 347 Q CA 1.594 57.423 55.803 0.044 0.000 0.850 347 Q CB -0.567 28.185 28.738 0.022 0.000 0.901 347 Q HN 0.616 nan 8.270 nan 0.000 0.429 348 R N 0.195 120.727 120.500 0.054 0.000 2.105 348 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 348 R C 2.050 178.441 176.300 0.153 0.000 1.135 348 R CA 1.611 57.791 56.100 0.134 0.000 0.967 348 R CB 0.157 30.527 30.300 0.118 0.000 0.861 348 R HN 0.094 nan 8.270 nan 0.000 0.442 349 S N 0.128 115.818 115.700 -0.017 0.000 2.387 349 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 349 S C 1.625 176.167 174.600 -0.098 0.000 1.041 349 S CA 0.981 59.015 58.200 -0.277 0.000 0.959 349 S CB 0.242 63.073 63.200 -0.615 0.000 0.843 349 S HN 0.593 nan 8.310 nan 0.000 0.488 350 I N -1.244 119.332 120.570 0.010 0.000 4.225 350 I HA 0.490 4.660 4.170 -0.000 0.000 0.327 350 I C 0.814 177.021 176.117 0.150 0.000 1.422 350 I CA -0.566 60.808 61.300 0.124 0.000 1.150 350 I CB -0.109 38.003 38.000 0.187 0.000 1.192 350 I HN 0.103 nan 8.210 nan 0.000 0.440 351 G N 2.201 111.067 108.800 0.110 0.000 2.553 351 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 351 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 351 G C -1.761 173.203 174.900 0.106 0.000 1.349 351 G CA -0.727 44.428 45.100 0.091 0.000 1.037 351 G HN 0.016 nan 8.290 nan 0.000 0.508 352 P HA -0.053 nan 4.420 nan 0.000 0.216 352 P C 1.185 178.544 177.300 0.098 0.000 1.150 352 P CA 2.073 65.222 63.100 0.082 0.000 0.843 352 P CB 0.212 31.937 31.700 0.041 0.000 0.787 353 A N -0.812 122.065 122.820 0.095 0.000 2.610 353 A HA 0.466 4.786 4.320 -0.000 0.000 0.286 353 A C 1.027 178.710 177.584 0.165 0.000 1.306 353 A CA -0.167 51.939 52.037 0.115 0.000 0.942 353 A CB -0.845 18.209 19.000 0.089 0.000 1.112 353 A HN 0.180 nan 8.150 nan 0.000 0.527 354 G N -0.486 108.416 108.800 0.170 0.000 2.406 354 G HA2 0.350 4.310 3.960 -0.000 0.000 0.251 354 G HA3 0.350 4.310 3.960 -0.000 0.000 0.251 354 G C 0.500 175.557 174.900 0.262 0.000 1.271 354 G CA -0.207 45.010 45.100 0.194 0.000 0.859 354 G HN 0.662 nan 8.290 nan 0.000 0.540 355 F N -0.343 119.745 119.950 0.230 0.000 2.615 355 F HA 0.212 4.739 4.527 -0.000 0.000 0.297 355 F C 1.446 177.412 175.800 0.276 0.000 1.124 355 F CA -0.497 57.634 58.000 0.218 0.000 1.451 355 F CB -0.012 39.084 39.000 0.161 0.000 1.103 355 F HN 0.449 nan 8.300 nan 0.000 0.569 356 W N 1.602 122.643 121.300 -0.432 0.000 2.488 356 W HA 0.108 4.768 4.660 -0.000 0.000 0.304 356 W C 2.564 179.112 176.519 0.048 0.000 1.175 356 W CA 1.248 58.399 57.345 -0.323 0.000 1.365 356 W CB -1.032 28.035 29.460 -0.656 0.000 1.131 356 W HN 0.098 nan 8.180 nan 0.000 0.520 357 E N 0.708 121.098 120.200 0.316 0.000 2.204 357 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 357 E C 2.211 178.989 176.600 0.296 0.000 0.990 357 E CA 1.959 58.566 56.400 0.345 0.000 0.821 357 E CB -0.141 29.748 29.700 0.314 0.000 0.750 357 E HN 0.156 nan 8.360 nan 0.000 0.477 358 S N 0.491 116.341 115.700 0.249 0.000 2.383 358 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 358 S C 1.511 176.213 174.600 0.170 0.000 1.030 358 S CA 1.354 59.672 58.200 0.196 0.000 1.002 358 S CB -0.348 62.961 63.200 0.181 0.000 0.829 358 S HN 0.259 nan 8.310 nan 0.000 0.467 359 D N 2.122 122.642 120.400 0.200 0.000 2.123 359 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 359 D C 1.521 177.870 176.300 0.082 0.000 0.992 359 D CA 1.374 55.447 54.000 0.120 0.000 0.833 359 D CB -0.523 40.339 40.800 0.103 0.000 0.954 359 D HN 0.465 nan 8.370 nan 0.000 0.455 360 D N 0.323 120.825 120.400 0.170 0.000 2.269 360 D HA -0.074 4.565 4.640 -0.000 0.000 0.208 360 D C 1.628 177.940 176.300 0.020 0.000 0.963 360 D CA 0.274 54.332 54.000 0.097 0.000 0.864 360 D CB -0.122 40.800 40.800 0.204 0.000 0.936 360 D HN 0.108 nan 8.370 nan 0.000 0.505 361 N N 1.750 120.492 118.700 0.069 0.000 2.037 361 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 361 N C 1.724 177.218 175.510 -0.025 0.000 1.034 361 N CA 1.288 54.364 53.050 0.042 0.000 0.861 361 N CB -0.411 38.125 38.487 0.081 0.000 1.039 361 N HN 0.580 nan 8.380 nan 0.000 0.427 362 E N 0.063 120.252 120.200 -0.019 0.000 2.208 362 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 362 E C 0.993 177.544 176.600 -0.081 0.000 0.988 362 E CA 0.724 57.100 56.400 -0.040 0.000 0.828 362 E CB -0.200 29.487 29.700 -0.022 0.000 0.763 362 E HN 0.245 nan 8.360 nan 0.000 0.478 363 N N 1.286 119.925 118.700 -0.102 0.000 2.058 363 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 363 N C 1.884 177.262 175.510 -0.220 0.000 1.037 363 N CA 1.876 54.835 53.050 -0.151 0.000 0.848 363 N CB -0.284 38.105 38.487 -0.163 0.000 1.021 363 N HN 0.307 nan 8.380 nan 0.000 0.422 364 M N 0.610 120.038 119.600 -0.287 0.000 2.334 364 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 364 M C 1.749 177.861 176.300 -0.313 0.000 1.082 364 M CA 0.911 55.955 55.300 -0.426 0.000 1.141 364 M CB -0.071 32.072 32.600 -0.761 0.000 1.380 364 M HN 0.093 nan 8.290 nan 0.000 0.440 365 E N 0.215 120.297 120.200 -0.196 0.000 2.072 365 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 365 E C 2.152 178.697 176.600 -0.092 0.000 0.985 365 E CA 1.894 58.230 56.400 -0.106 0.000 0.801 365 E CB -0.193 29.482 29.700 -0.041 0.000 0.750 365 E HN 0.596 nan 8.360 nan 0.000 0.452 366 T N -0.303 114.193 114.554 -0.097 0.000 2.857 366 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 366 T C 1.991 176.632 174.700 -0.099 0.000 1.048 366 T CA 0.882 62.935 62.100 -0.078 0.000 1.139 366 T CB -0.157 68.672 68.868 -0.065 0.000 0.874 366 T HN 0.073 nan 8.240 nan 0.000 0.455 367 M N 1.653 121.161 119.600 -0.153 0.000 2.082 367 M HA -0.153 4.327 4.480 -0.000 0.000 0.258 367 M C 2.232 178.443 176.300 -0.149 0.000 1.069 367 M CA 2.127 57.312 55.300 -0.190 0.000 1.102 367 M CB -0.486 31.924 32.600 -0.318 0.000 1.336 367 M HN 0.319 nan 8.290 nan 0.000 0.404 368 S N 0.506 116.119 115.700 -0.146 0.000 2.368 368 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 368 S C 1.735 176.332 174.600 -0.005 0.000 1.030 368 S CA 1.622 59.795 58.200 -0.044 0.000 0.999 368 S CB -0.382 62.792 63.200 -0.044 0.000 0.844 368 S HN 0.622 nan 8.310 nan 0.000 0.459 369 Q N 0.951 120.737 119.800 -0.023 0.000 2.172 369 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 369 Q C 1.696 177.695 176.000 -0.001 0.000 0.964 369 Q CA 0.784 56.584 55.803 -0.005 0.000 0.855 369 Q CB -0.156 28.576 28.738 -0.009 0.000 0.918 369 Q HN 0.405 nan 8.270 nan 0.000 0.444 370 N N 0.301 118.992 118.700 -0.016 0.000 2.244 370 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 370 N C 1.730 177.241 175.510 0.002 0.000 1.016 370 N CA 1.327 54.370 53.050 -0.012 0.000 0.866 370 N CB -0.455 38.014 38.487 -0.031 0.000 0.980 370 N HN 0.326 nan 8.380 nan 0.000 0.430 371 G N 0.632 109.442 108.800 0.018 0.000 2.509 371 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 371 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 371 G C 1.553 176.475 174.900 0.038 0.000 1.124 371 G CA 0.413 45.537 45.100 0.039 0.000 0.776 371 G HN 0.291 nan 8.290 nan 0.000 0.547 372 K N -0.065 120.358 120.400 0.038 0.000 2.314 372 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 372 K C 0.529 177.162 176.600 0.056 0.000 1.045 372 K CA 0.199 56.514 56.287 0.048 0.000 0.988 372 K CB 0.178 32.703 32.500 0.042 0.000 0.783 372 K HN 0.215 nan 8.250 nan 0.000 0.484 373 K N 0.629 121.056 120.400 0.046 0.000 2.249 373 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 373 K C 0.402 177.051 176.600 0.082 0.000 1.033 373 K CA -0.222 56.105 56.287 0.066 0.000 0.946 373 K CB 0.651 33.177 32.500 0.045 0.000 1.005 373 K HN -0.069 nan 8.250 nan 0.000 0.469 374 Y N 2.782 123.086 120.300 0.006 0.000 2.014 374 Y HA -0.369 4.181 4.550 -0.000 0.000 0.272 374 Y C 2.037 177.938 175.900 0.002 0.000 1.164 374 Y CA 1.953 60.056 58.100 0.005 0.000 1.114 374 Y CB 0.196 38.659 38.460 0.004 0.000 0.961 374 Y HN 0.597 nan 8.280 nan 0.000 0.489 375 Q N -0.556 119.275 119.800 0.051 0.000 2.083 375 Q HA -0.115 4.224 4.340 -0.000 0.000 0.198 375 Q C 2.448 178.401 176.000 -0.079 0.000 0.969 375 Q CA 1.635 57.409 55.803 -0.048 0.000 0.838 375 Q CB -0.527 28.244 28.738 0.055 0.000 0.900 375 Q HN 0.455 nan 8.270 nan 0.000 0.436 376 S N 1.463 117.143 115.700 -0.034 0.000 2.402 376 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 376 S C 2.086 176.654 174.600 -0.053 0.000 1.021 376 S CA 1.158 59.337 58.200 -0.035 0.000 0.974 376 S CB -0.196 62.994 63.200 -0.016 0.000 0.800 376 S HN 0.540 nan 8.310 nan 0.000 0.484 377 S N 2.067 117.727 115.700 -0.067 0.000 2.474 377 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 377 S C 1.395 175.944 174.600 -0.086 0.000 0.997 377 S CA 1.170 59.332 58.200 -0.063 0.000 0.949 377 S CB -0.475 62.689 63.200 -0.060 0.000 0.766 377 S HN 0.451 nan 8.310 nan 0.000 0.517 378 N N 0.702 119.329 118.700 -0.121 0.000 2.398 378 N HA 0.243 4.983 4.740 -0.000 0.000 0.188 378 N C -0.041 175.421 175.510 -0.079 0.000 1.122 378 N CA -0.104 52.878 53.050 -0.113 0.000 0.866 378 N CB -0.355 38.041 38.487 -0.151 0.000 0.970 378 N HN 0.513 nan 8.380 nan 0.000 0.462 379 I N 0.963 121.492 120.570 -0.067 0.000 2.588 379 I HA -0.017 4.153 4.170 -0.000 0.000 0.283 379 I C -0.052 176.032 176.117 -0.056 0.000 1.119 379 I CA -0.184 61.083 61.300 -0.057 0.000 1.419 379 I CB 0.416 38.385 38.000 -0.050 0.000 1.394 379 I HN 0.038 nan 8.210 nan 0.000 0.562 380 D N 6.311 126.676 120.400 -0.058 0.000 2.304 380 D HA 0.180 4.820 4.640 -0.000 0.000 0.250 380 D C -0.170 176.090 176.300 -0.066 0.000 1.107 380 D CA -0.218 53.743 54.000 -0.065 0.000 0.885 380 D CB 0.928 41.687 40.800 -0.068 0.000 1.192 380 D HN 0.430 nan 8.370 nan 0.000 0.436 381 Q N 0.960 120.717 119.800 -0.072 0.000 2.293 381 Q HA 0.438 4.778 4.340 -0.000 0.000 0.251 381 Q C 0.123 176.072 176.000 -0.085 0.000 0.930 381 Q CA -0.404 55.356 55.803 -0.072 0.000 0.893 381 Q CB 1.507 30.208 28.738 -0.061 0.000 1.215 381 Q HN 0.493 nan 8.270 nan 0.000 0.425 382 I N -1.806 118.715 120.570 -0.082 0.000 2.441 382 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 382 I C -0.478 175.569 176.117 -0.116 0.000 0.994 382 I CA -0.831 60.410 61.300 -0.099 0.000 1.144 382 I CB 1.849 39.794 38.000 -0.092 0.000 1.314 382 I HN 0.535 nan 8.210 nan 0.000 0.445 383 A N 3.986 126.730 122.820 -0.127 0.000 3.201 383 A HA 0.428 4.748 4.320 -0.000 0.000 0.312 383 A C 0.817 178.311 177.584 -0.150 0.000 1.011 383 A CA -0.008 51.937 52.037 -0.152 0.000 0.987 383 A CB -0.366 18.634 19.000 -0.000 0.000 1.060 383 A HN 0.870 nan 8.150 nan 0.000 0.505 384 S N -0.447 115.168 115.700 -0.142 0.000 2.535 384 S HA 0.176 4.646 4.470 -0.000 0.000 0.214 384 S C 0.438 175.036 174.600 -0.003 0.000 0.980 384 S CA -0.156 57.991 58.200 -0.087 0.000 0.907 384 S CB -0.369 62.784 63.200 -0.078 0.000 0.790 384 S HN 0.468 nan 8.310 nan 0.000 0.510 385 L N 3.304 124.479 121.223 -0.081 0.000 2.534 385 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 385 L C 1.290 178.148 176.870 -0.020 0.000 1.178 385 L CA 1.575 56.357 54.840 -0.096 0.000 0.907 385 L CB -0.346 41.583 42.059 -0.217 0.000 1.164 385 L HN 0.552 nan 8.230 nan 0.000 0.482 386 G N 3.664 112.467 108.800 0.004 0.000 2.179 386 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 386 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 386 G C 0.294 175.251 174.900 0.095 0.000 0.977 386 G CA 0.175 45.295 45.100 0.033 0.000 0.641 386 G HN 0.632 nan 8.290 nan 0.000 0.533 387 F N 1.732 121.667 119.950 -0.025 0.000 2.578 387 F HA 0.428 4.955 4.527 -0.000 0.000 0.376 387 F C 1.521 177.316 175.800 -0.008 0.000 1.085 387 F CA 1.189 59.184 58.000 -0.008 0.000 1.260 387 F CB 0.778 39.772 39.000 -0.010 0.000 1.095 387 F HN 1.120 nan 8.300 nan 0.000 0.573 388 G N 4.594 112.973 108.800 -0.700 0.000 2.176 388 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.232 388 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.232 388 G C 0.819 175.572 174.900 -0.245 0.000 0.986 388 G CA 0.350 45.118 45.100 -0.552 0.000 0.643 388 G HN 0.662 nan 8.290 nan 0.000 0.522 389 K N 0.082 120.395 120.400 -0.145 0.000 2.477 389 K HA 0.173 4.493 4.320 -0.000 0.000 0.208 389 K C -0.328 176.257 176.600 -0.026 0.000 1.117 389 K CA -0.409 55.838 56.287 -0.066 0.000 1.039 389 K CB 0.743 33.221 32.500 -0.037 0.000 0.937 389 K HN 0.251 nan 8.250 nan 0.000 0.570 390 D N 1.995 122.384 120.400 -0.019 0.000 2.399 390 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 390 D C 0.109 176.427 176.300 0.030 0.000 1.133 390 D CA 0.143 54.161 54.000 0.030 0.000 0.890 390 D CB 1.524 42.365 40.800 0.068 0.000 1.201 390 D HN -0.086 nan 8.370 nan 0.000 0.432 391 V N -0.431 119.521 119.914 0.063 0.000 3.046 391 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 391 V C -1.219 174.951 176.094 0.127 0.000 1.104 391 V CA -0.919 61.423 62.300 0.070 0.000 1.006 391 V CB 1.968 33.820 31.823 0.049 0.000 1.058 391 V HN 0.460 nan 8.190 nan 0.000 0.440 392 Y N 0.938 121.210 120.300 -0.046 0.000 2.512 392 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 392 Y C 0.739 176.576 175.900 -0.105 0.000 0.990 392 Y CA 0.119 58.159 58.100 -0.100 0.000 1.033 392 Y CB 2.095 40.438 38.460 -0.195 0.000 1.259 392 Y HN 1.655 nan 8.280 nan 0.000 0.461 393 G N 3.497 111.773 108.800 -0.872 0.000 2.176 393 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 393 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 393 G C -0.313 174.415 174.900 -0.286 0.000 1.024 393 G CA 0.332 45.074 45.100 -0.596 0.000 0.755 393 G HN 0.905 nan 8.290 nan 0.000 0.507 394 D N -0.559 119.715 120.400 -0.210 0.000 2.443 394 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 394 D C 1.596 177.791 176.300 -0.176 0.000 1.136 394 D CA 0.318 54.248 54.000 -0.116 0.000 0.879 394 D CB 0.438 41.237 40.800 -0.002 0.000 1.195 394 D HN 0.417 nan 8.370 nan 0.000 0.443 395 E N 1.661 121.770 120.200 -0.152 0.000 2.118 395 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 395 E C 1.526 177.968 176.600 -0.264 0.000 0.992 395 E CA 1.055 57.347 56.400 -0.179 0.000 0.804 395 E CB 0.003 29.625 29.700 -0.130 0.000 0.741 395 E HN 0.533 nan 8.360 nan 0.000 0.458 396 C N -0.954 118.137 119.300 -0.349 0.000 2.525 396 C HA 0.097 4.557 4.460 -0.000 0.000 0.291 396 C C 0.535 175.017 174.990 -0.847 0.000 1.351 396 C CA -0.340 58.316 59.018 -0.604 0.000 1.771 396 C CB -0.243 27.005 27.740 -0.820 0.000 2.177 396 C HN 0.254 nan 8.230 nan 0.000 0.510 397 Y N 2.082 122.237 120.300 -0.241 0.000 2.345 397 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 397 Y C -2.262 173.487 175.900 -0.252 0.000 0.959 397 Y CA -2.571 55.365 58.100 -0.274 0.000 1.204 397 Y CB 0.623 39.152 38.460 0.115 0.000 1.135 397 Y HN 0.120 nan 8.280 nan 0.000 0.477 398 P HA 0.390 nan 4.420 nan 0.000 0.276 398 P C 0.479 177.877 177.300 0.164 0.000 1.252 398 P CA 0.323 63.323 63.100 -0.168 0.000 0.802 398 P CB 1.527 33.044 31.700 -0.306 0.000 1.035 399 G N -0.388 108.490 108.800 0.130 0.000 2.698 399 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.225 399 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.225 399 G C -1.017 174.117 174.900 0.390 0.000 1.345 399 G CA -0.497 44.845 45.100 0.404 0.000 0.871 399 G HN 0.492 nan 8.290 nan 0.000 0.540 400 V N 0.364 120.567 119.914 0.483 0.000 2.432 400 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 400 V C 0.582 176.810 176.094 0.223 0.000 1.046 400 V CA -0.200 62.298 62.300 0.330 0.000 0.945 400 V CB 0.965 32.972 31.823 0.307 0.000 0.992 400 V HN 0.920 nan 8.190 nan 0.000 0.471 401 V N 4.386 124.397 119.914 0.163 0.000 2.638 401 V HA 0.773 4.892 4.120 -0.000 0.000 0.306 401 V C 0.495 176.635 176.094 0.077 0.000 1.052 401 V CA -0.397 61.970 62.300 0.112 0.000 0.885 401 V CB 1.926 33.837 31.823 0.147 0.000 0.999 401 V HN 0.902 nan 8.190 nan 0.000 0.424 402 G N 2.327 111.152 108.800 0.041 0.000 2.417 402 G HA2 0.575 4.535 3.960 -0.000 0.000 0.334 402 G HA3 0.575 4.535 3.960 -0.000 0.000 0.334 402 G C -0.053 174.842 174.900 -0.008 0.000 1.150 402 G CA -0.584 44.530 45.100 0.023 0.000 0.923 402 G HN 0.491 nan 8.290 nan 0.000 0.485 403 K N 0.513 120.914 120.400 0.001 0.000 2.862 403 K HA 0.301 4.621 4.320 -0.000 0.000 0.229 403 K C 0.144 176.731 176.600 -0.022 0.000 1.107 403 K CA -0.076 56.212 56.287 0.003 0.000 1.222 403 K CB 0.286 32.809 32.500 0.037 0.000 1.067 403 K HN 0.313 nan 8.250 nan 0.000 0.464 404 S N -1.002 114.658 115.700 -0.067 0.000 2.562 404 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 404 S C 0.192 174.681 174.600 -0.185 0.000 1.160 404 S CA -0.340 57.793 58.200 -0.111 0.000 0.933 404 S CB 1.308 64.466 63.200 -0.071 0.000 1.100 404 S HN 0.202 nan 8.310 nan 0.000 0.468 405 A N 4.118 126.719 122.820 -0.365 0.000 2.119 405 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 405 A C 0.634 178.082 177.584 -0.227 0.000 1.152 405 A CA 0.579 52.317 52.037 -0.498 0.000 0.708 405 A CB -0.406 17.828 19.000 -1.276 0.000 0.805 405 A HN 0.764 nan 8.150 nan 0.000 0.460 406 I N 0.774 121.279 120.570 -0.109 0.000 2.282 406 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 406 I C 0.595 176.677 176.117 -0.060 0.000 1.090 406 I CA 0.039 61.368 61.300 0.048 0.000 1.231 406 I CB 0.483 38.549 38.000 0.111 0.000 1.434 406 I HN 0.231 nan 8.210 nan 0.000 0.487 407 G N 4.004 112.788 108.800 -0.026 0.000 2.466 407 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 407 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 407 G C -0.628 174.270 174.900 -0.003 0.000 1.460 407 G CA -0.453 44.615 45.100 -0.053 0.000 0.791 407 G HN 0.492 nan 8.290 nan 0.000 0.505 408 E N -0.257 119.926 120.200 -0.030 0.000 2.693 408 E HA 0.153 4.503 4.350 -0.000 0.000 0.214 408 E C 1.604 178.299 176.600 0.158 0.000 0.990 408 E CA 0.110 56.492 56.400 -0.030 0.000 1.047 408 E CB 0.825 30.309 29.700 -0.360 0.000 1.039 408 E HN 0.412 nan 8.360 nan 0.000 0.475 409 T N 0.578 115.222 114.554 0.149 0.000 2.624 409 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 409 T C 2.120 176.956 174.700 0.228 0.000 1.041 409 T CA 2.148 64.354 62.100 0.176 0.000 1.159 409 T CB -0.266 68.676 68.868 0.122 0.000 0.863 409 T HN 0.304 nan 8.240 nan 0.000 0.434 410 S N 0.260 116.099 115.700 0.231 0.000 2.436 410 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 410 S C 1.803 176.571 174.600 0.281 0.000 1.014 410 S CA 0.395 58.726 58.200 0.218 0.000 0.950 410 S CB -0.725 62.551 63.200 0.127 0.000 0.784 410 S HN 0.488 nan 8.310 nan 0.000 0.504 411 Y N 2.479 122.860 120.300 0.135 0.000 2.128 411 Y HA 0.007 4.557 4.550 -0.000 0.000 0.284 411 Y C 2.844 178.933 175.900 0.315 0.000 1.154 411 Y CA 1.235 59.450 58.100 0.192 0.000 1.149 411 Y CB -0.479 38.105 38.460 0.206 0.000 0.976 411 Y HN 0.191 nan 8.280 nan 0.000 0.505 412 R N -0.684 120.076 120.500 0.434 0.000 2.081 412 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 412 R C 2.605 179.099 176.300 0.323 0.000 1.131 412 R CA 1.269 57.573 56.100 0.340 0.000 0.960 412 R CB -1.015 29.433 30.300 0.246 0.000 0.856 412 R HN 0.450 nan 8.270 nan 0.000 0.436 413 G N 0.384 109.363 108.800 0.300 0.000 2.408 413 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 413 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 413 G C 1.242 176.274 174.900 0.219 0.000 1.150 413 G CA 0.220 45.471 45.100 0.253 0.000 0.776 413 G HN 0.264 nan 8.290 nan 0.000 0.542 414 F N 0.393 120.407 119.950 0.107 0.000 2.102 414 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 414 F C 2.414 178.279 175.800 0.107 0.000 1.105 414 F CA 1.371 59.414 58.000 0.072 0.000 1.239 414 F CB -0.110 38.809 39.000 -0.135 0.000 0.991 414 F HN 0.202 nan 8.300 nan 0.000 0.474 415 Y N -0.281 120.263 120.300 0.407 0.000 2.373 415 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 415 Y C 2.699 178.737 175.900 0.230 0.000 1.129 415 Y CA 0.961 59.247 58.100 0.310 0.000 1.226 415 Y CB -0.363 38.274 38.460 0.294 0.000 1.000 415 Y HN -0.022 nan 8.280 nan 0.000 0.549 416 R N 0.788 121.464 120.500 0.295 0.000 2.073 416 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 416 R C 2.315 178.669 176.300 0.091 0.000 1.134 416 R CA 1.435 57.638 56.100 0.170 0.000 0.952 416 R CB -0.490 29.896 30.300 0.142 0.000 0.850 416 R HN 0.319 nan 8.270 nan 0.000 0.433 417 A N 0.170 123.000 122.820 0.017 0.000 1.902 417 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 417 A C 2.044 179.672 177.584 0.074 0.000 1.181 417 A CA 1.360 53.358 52.037 -0.065 0.000 0.623 417 A CB -0.925 17.799 19.000 -0.459 0.000 0.818 417 A HN 0.624 nan 8.150 nan 0.000 0.443 418 Y N 0.486 120.804 120.300 0.029 0.000 2.081 418 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 418 Y C 2.582 178.610 175.900 0.213 0.000 1.163 418 Y CA 2.688 60.922 58.100 0.223 0.000 1.135 418 Y CB -0.487 38.070 38.460 0.161 0.000 0.970 418 Y HN 0.406 nan 8.280 nan 0.000 0.498 419 Q N 0.612 120.523 119.800 0.186 0.000 2.084 419 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 419 Q C 2.307 178.303 176.000 -0.006 0.000 0.978 419 Q CA 2.061 57.901 55.803 0.062 0.000 0.844 419 Q CB -0.757 28.070 28.738 0.150 0.000 0.898 419 Q HN 0.552 nan 8.270 nan 0.000 0.426 420 A N -0.005 122.809 122.820 -0.010 0.000 1.908 420 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 420 A C 1.997 179.575 177.584 -0.010 0.000 1.181 420 A CA 1.770 53.748 52.037 -0.098 0.000 0.627 420 A CB -0.979 17.812 19.000 -0.349 0.000 0.818 420 A HN 0.572 nan 8.150 nan 0.000 0.445 421 H N 0.122 119.254 119.070 0.104 0.000 2.357 421 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 421 H C 2.217 177.452 175.328 -0.155 0.000 1.082 421 H CA 1.780 57.795 56.048 -0.056 0.000 1.342 421 H CB -0.394 29.252 29.762 -0.192 0.000 1.389 421 H HN 0.738 nan 8.280 nan 0.000 0.511 422 I N -1.342 119.170 120.570 -0.096 0.000 2.614 422 I HA -0.075 4.095 4.170 -0.000 0.000 0.258 422 I C 1.608 177.805 176.117 0.135 0.000 1.189 422 I CA 1.172 62.427 61.300 -0.074 0.000 1.462 422 I CB -0.167 37.699 38.000 -0.224 0.000 1.092 422 I HN -0.117 nan 8.210 nan 0.000 0.442 423 S N 0.263 116.003 115.700 0.066 0.000 2.593 423 S HA 0.193 4.663 4.470 -0.000 0.000 0.217 423 S C 0.684 175.322 174.600 0.064 0.000 0.966 423 S CA -0.099 58.151 58.200 0.085 0.000 0.914 423 S CB -0.040 63.182 63.200 0.037 0.000 0.776 423 S HN 0.464 nan 8.310 nan 0.000 0.523 424 S N 0.746 116.473 115.700 0.045 0.000 2.532 424 S HA 0.343 4.813 4.470 -0.000 0.000 0.301 424 S C 0.959 175.565 174.600 0.009 0.000 1.083 424 S CA -0.730 57.484 58.200 0.024 0.000 1.025 424 S CB 1.860 65.070 63.200 0.016 0.000 1.056 424 S HN 0.377 nan 8.310 nan 0.000 0.494 425 S N 1.000 116.707 115.700 0.012 0.000 2.517 425 S HA 0.148 4.618 4.470 -0.000 0.000 0.214 425 S C 0.327 174.909 174.600 -0.029 0.000 0.991 425 S CA 0.011 58.209 58.200 -0.002 0.000 0.906 425 S CB -0.470 62.744 63.200 0.023 0.000 0.789 425 S HN 0.809 nan 8.310 nan 0.000 0.513 426 N N -1.611 117.076 118.700 -0.022 0.000 3.179 426 N HA 0.295 5.035 4.740 -0.000 0.000 0.250 426 N C -0.420 175.099 175.510 0.016 0.000 1.507 426 N CA -0.991 52.050 53.050 -0.016 0.000 0.883 426 N CB -0.476 38.048 38.487 0.062 0.000 1.435 426 N HN 0.042 nan 8.380 nan 0.000 0.532 427 W N -0.303 121.060 121.300 0.105 0.000 2.363 427 W HA 0.110 4.770 4.660 -0.000 0.000 0.296 427 W C 2.342 178.970 176.519 0.183 0.000 1.212 427 W CA 2.017 59.456 57.345 0.158 0.000 1.260 427 W CB -0.278 29.246 29.460 0.106 0.000 1.131 427 W HN 0.784 nan 8.180 nan 0.000 0.530 428 A N 0.381 123.405 122.820 0.341 0.000 1.883 428 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 428 A C 1.746 179.432 177.584 0.169 0.000 1.186 428 A CA 2.014 54.187 52.037 0.226 0.000 0.624 428 A CB -0.804 18.285 19.000 0.149 0.000 0.822 428 A HN 0.391 nan 8.150 nan 0.000 0.444 429 E N -1.565 118.714 120.200 0.131 0.000 2.106 429 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 429 E C 1.770 178.396 176.600 0.044 0.000 0.984 429 E CA 1.144 57.584 56.400 0.067 0.000 0.806 429 E CB -0.269 29.457 29.700 0.044 0.000 0.750 429 E HN 0.713 nan 8.360 nan 0.000 0.458 430 F N 2.545 122.459 119.950 -0.060 0.000 2.095 430 F HA -0.230 4.297 4.527 0.000 0.000 0.298 430 F C 2.176 177.946 175.800 -0.050 0.000 1.104 430 F CA 1.482 59.386 58.000 -0.160 0.000 1.232 430 F CB 0.086 38.880 39.000 -0.344 0.000 0.987 430 F HN -0.116 nan 8.300 nan 0.000 0.475 431 E N 0.283 120.592 120.200 0.182 0.000 2.085 431 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 431 E C 1.919 178.471 176.600 -0.080 0.000 0.994 431 E CA 1.484 57.931 56.400 0.078 0.000 0.801 431 E CB -0.928 28.912 29.700 0.234 0.000 0.743 431 E HN 0.463 nan 8.360 nan 0.000 0.453 432 N N 0.859 119.533 118.700 -0.043 0.000 2.166 432 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 432 N C 1.517 176.947 175.510 -0.133 0.000 1.019 432 N CA 1.571 54.584 53.050 -0.062 0.000 0.856 432 N CB -0.151 38.321 38.487 -0.026 0.000 0.993 432 N HN 0.122 nan 8.380 nan 0.000 0.426 433 A N -1.394 121.297 122.820 -0.216 0.000 2.209 433 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 433 A C 1.572 178.948 177.584 -0.347 0.000 1.158 433 A CA 1.017 52.896 52.037 -0.263 0.000 0.742 433 A CB -0.042 18.789 19.000 -0.282 0.000 0.790 433 A HN 0.293 nan 8.150 nan 0.000 0.472 434 S N -1.482 113.969 115.700 -0.415 0.000 2.701 434 S HA 0.146 4.616 4.470 -0.000 0.000 0.242 434 S C 1.394 175.919 174.600 -0.126 0.000 1.025 434 S CA -0.191 57.778 58.200 -0.386 0.000 1.016 434 S CB 0.231 62.956 63.200 -0.793 0.000 0.977 434 S HN 0.533 nan 8.310 nan 0.000 0.546 435 R N 3.262 123.694 120.500 -0.113 0.000 2.103 435 R HA 0.047 4.387 4.340 -0.000 0.000 0.242 435 R C 0.279 176.522 176.300 -0.096 0.000 1.142 435 R CA 1.534 57.600 56.100 -0.056 0.000 0.960 435 R CB -0.206 30.056 30.300 -0.063 0.000 0.858 435 R HN 0.179 nan 8.270 nan 0.000 0.439 436 N N 0.441 119.041 118.700 -0.167 0.000 2.538 436 N HA -0.002 4.738 4.740 -0.000 0.000 0.291 436 N C 0.449 175.718 175.510 -0.401 0.000 1.323 436 N CA 0.090 52.933 53.050 -0.344 0.000 0.934 436 N CB 0.003 38.326 38.487 -0.273 0.000 1.255 436 N HN 0.427 nan 8.380 nan 0.000 0.509 437 W N 1.460 122.544 121.300 -0.360 0.000 2.342 437 W HA -0.227 4.433 4.660 0.000 0.000 0.297 437 W C 1.051 177.425 176.519 -0.240 0.000 1.213 437 W CA 1.321 58.505 57.345 -0.268 0.000 1.251 437 W CB -0.882 28.440 29.460 -0.229 0.000 1.136 437 W HN 0.342 nan 8.180 nan 0.000 0.526 438 H N -0.798 117.468 119.070 -1.341 0.000 2.465 438 H HA 0.321 4.877 4.556 -0.000 0.000 0.289 438 H C 1.258 176.170 175.328 -0.694 0.000 1.022 438 H CA 0.363 55.587 56.048 -1.374 0.000 1.340 438 H CB -0.929 27.402 29.762 -2.386 0.000 1.437 438 H HN 0.033 nan 8.280 nan 0.000 0.539 439 I N 0.000 120.034 120.570 -0.894 0.000 2.984 439 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 439 I CA 0.000 61.031 61.300 -0.448 0.000 1.566 439 I CB 0.000 37.730 38.000 -0.449 0.000 1.214 439 I HN 0.000 nan 8.210 nan 0.000 0.494