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 2vjy_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEITLGRYLF ERLKQVEVQT IFGLPGDFNL SLLDNIYEVP GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARLKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSVSSQAKQL LLHHTLGNGD FTVFHRMSSN ISETTAMITD INTAPAEIDR DATA SEQUENCE CIRTTYVSQR PVYLGLPANL VDLTVPASLL DTPIDLSLKP NDPEAEEEVI DATA SEQUENCE ENVLQLIKEA KNPVILADAC CSRHDAKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEKHPRFGG VYVGTLSSPA VKEAVESADL VLSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DYTKIRSATF PGVQMKFALQ KLLTKVADAA KGYKPVPVPS DATA SEQUENCE EPEHNEAVAD STPLKQEWVW TQVGEFLREG DVVITETGTS AFGINQTHFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIERLIH GETAQYNCIQ NWQHLELLPT DATA SEQUENCE FGAKDYEAVR VSTTGEWNKL TTDEKFQDNT RIRLIEVMLP TMDAPSNLVK DATA SEQUENCE QAQLTAATNA KN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.019 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 E N 2.779 122.991 120.200 0.020 0.000 2.340 3 E HA 0.670 5.019 4.350 -0.002 0.000 0.273 3 E C -0.767 175.852 176.600 0.032 0.000 0.891 3 E CA -0.904 55.510 56.400 0.023 0.000 0.757 3 E CB 2.244 31.951 29.700 0.012 0.000 1.231 3 E HN 0.718 nan 8.360 nan 0.000 0.439 4 I N -1.878 118.719 120.570 0.044 0.000 2.892 4 I HA 0.549 4.718 4.170 -0.002 0.000 0.306 4 I C 0.275 176.424 176.117 0.053 0.000 1.078 4 I CA -0.923 60.413 61.300 0.058 0.000 1.032 4 I CB 1.959 40.012 38.000 0.088 0.000 1.229 4 I HN 0.446 nan 8.210 nan 0.000 0.435 5 T N 1.018 115.606 114.554 0.056 0.000 2.900 5 T HA 0.137 4.486 4.350 -0.002 0.000 0.307 5 T C 0.879 175.615 174.700 0.060 0.000 1.065 5 T CA -0.494 61.634 62.100 0.046 0.000 1.105 5 T CB 1.370 70.267 68.868 0.048 0.000 0.979 5 T HN 0.712 nan 8.240 nan 0.000 0.544 6 L N 2.706 123.944 121.223 0.025 0.000 2.079 6 L HA 0.138 4.477 4.340 -0.002 0.000 0.210 6 L C 2.570 179.469 176.870 0.047 0.000 1.081 6 L CA 2.480 57.329 54.840 0.015 0.000 0.752 6 L CB -1.332 40.704 42.059 -0.039 0.000 0.896 6 L HN 0.987 nan 8.230 nan 0.000 0.433 7 G N -0.918 107.900 108.800 0.029 0.000 2.440 7 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.218 7 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.218 7 G C 1.731 176.681 174.900 0.084 0.000 1.154 7 G CA 0.931 46.043 45.100 0.020 0.000 0.767 7 G HN 0.386 nan 8.290 nan 0.000 0.552 8 R N -0.332 120.255 120.500 0.146 0.000 2.081 8 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 8 R C 2.177 178.550 176.300 0.121 0.000 1.131 8 R CA 1.527 57.730 56.100 0.172 0.000 0.960 8 R CB -1.135 29.238 30.300 0.122 0.000 0.856 8 R HN 0.446 nan 8.270 nan 0.000 0.436 9 Y N 0.374 120.667 120.300 -0.012 0.000 2.081 9 Y HA -0.296 4.253 4.550 -0.002 0.000 0.280 9 Y C 1.894 177.739 175.900 -0.092 0.000 1.163 9 Y CA 2.166 60.242 58.100 -0.040 0.000 1.135 9 Y CB -0.605 37.828 38.460 -0.046 0.000 0.970 9 Y HN 0.212 nan 8.280 nan 0.000 0.498 10 L N -0.093 121.081 121.223 -0.082 0.000 1.963 10 L HA -0.293 4.046 4.340 -0.002 0.000 0.220 10 L C 2.167 178.809 176.870 -0.380 0.000 1.076 10 L CA 2.310 56.960 54.840 -0.317 0.000 0.772 10 L CB -1.238 40.496 42.059 -0.541 0.000 0.892 10 L HN 0.309 nan 8.230 nan 0.000 0.435 11 F N -0.410 119.498 119.950 -0.069 0.000 2.216 11 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 11 F C 2.523 178.261 175.800 -0.103 0.000 1.085 11 F CA 1.015 58.967 58.000 -0.080 0.000 1.326 11 F CB -0.421 38.533 39.000 -0.076 0.000 1.027 11 F HN 0.179 nan 8.300 nan 0.000 0.497 12 E N 0.205 120.406 120.200 0.001 0.000 2.106 12 E HA -0.115 4.233 4.350 -0.002 0.000 0.192 12 E C 2.369 178.881 176.600 -0.146 0.000 0.984 12 E CA 0.637 56.997 56.400 -0.067 0.000 0.806 12 E CB -0.201 29.435 29.700 -0.107 0.000 0.750 12 E HN 0.280 nan 8.360 nan 0.000 0.458 13 R N 0.386 120.726 120.500 -0.267 0.000 2.075 13 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 13 R C 2.321 178.547 176.300 -0.124 0.000 1.126 13 R CA 0.437 56.383 56.100 -0.257 0.000 0.963 13 R CB -0.836 29.248 30.300 -0.359 0.000 0.858 13 R HN 0.160 nan 8.270 nan 0.000 0.435 14 L N 1.586 122.763 121.223 -0.076 0.000 2.042 14 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 14 L C 2.354 179.233 176.870 0.016 0.000 1.076 14 L CA 1.654 56.493 54.840 -0.003 0.000 0.749 14 L CB -0.971 41.121 42.059 0.055 0.000 0.893 14 L HN 0.168 nan 8.230 nan 0.000 0.432 15 K N -0.601 119.806 120.400 0.012 0.000 2.103 15 K HA -0.228 4.090 4.320 -0.002 0.000 0.207 15 K C 2.022 178.616 176.600 -0.010 0.000 1.048 15 K CA 1.484 57.777 56.287 0.010 0.000 0.930 15 K CB 0.042 32.546 32.500 0.006 0.000 0.716 15 K HN 0.430 nan 8.250 nan 0.000 0.444 16 Q N 0.004 119.779 119.800 -0.041 0.000 2.170 16 Q HA -0.104 4.235 4.340 -0.002 0.000 0.203 16 Q C 1.616 177.580 176.000 -0.060 0.000 0.976 16 Q CA 1.507 57.277 55.803 -0.055 0.000 0.858 16 Q CB 0.140 28.828 28.738 -0.083 0.000 0.907 16 Q HN 0.299 nan 8.270 nan 0.000 0.433 17 V N -1.938 117.943 119.914 -0.055 0.000 3.415 17 V HA 0.123 4.242 4.120 -0.002 0.000 0.325 17 V C -0.140 175.982 176.094 0.046 0.000 1.313 17 V CA 0.193 62.462 62.300 -0.051 0.000 1.228 17 V CB -0.899 30.871 31.823 -0.088 0.000 1.131 17 V HN 0.352 nan 8.190 nan 0.000 0.433 18 E N -1.665 118.560 120.200 0.041 0.000 3.070 18 E HA -0.172 4.177 4.350 -0.002 0.000 0.285 18 E C 0.089 176.766 176.600 0.129 0.000 0.972 18 E CA 0.595 57.035 56.400 0.067 0.000 0.915 18 E CB -1.773 27.959 29.700 0.054 0.000 1.466 18 E HN 0.602 nan 8.360 nan 0.000 0.432 19 V N 1.184 121.187 119.914 0.148 0.000 2.455 19 V HA 0.016 4.134 4.120 -0.002 0.000 0.273 19 V C 1.226 177.376 176.094 0.093 0.000 1.045 19 V CA 0.643 63.065 62.300 0.203 0.000 0.976 19 V CB 1.330 33.237 31.823 0.140 0.000 0.993 19 V HN 0.230 nan 8.190 nan 0.000 0.475 20 Q N 1.827 121.679 119.800 0.087 0.000 2.280 20 Q HA 0.182 4.521 4.340 -0.002 0.000 0.244 20 Q C 0.031 175.876 176.000 -0.258 0.000 0.847 20 Q CA 0.175 55.950 55.803 -0.047 0.000 0.945 20 Q CB 1.236 29.973 28.738 -0.002 0.000 1.115 20 Q HN 0.767 nan 8.270 nan 0.000 0.513 21 T N 1.480 115.742 114.554 -0.488 0.000 2.812 21 T HA 0.435 4.784 4.350 -0.002 0.000 0.282 21 T C -0.602 173.477 174.700 -1.034 0.000 0.990 21 T CA -0.474 61.045 62.100 -0.969 0.000 0.960 21 T CB 1.482 69.455 68.868 -1.490 0.000 0.948 21 T HN -0.031 nan 8.240 nan 0.000 0.438 22 I N 3.637 123.715 120.570 -0.820 0.000 2.359 22 I HA 0.454 4.623 4.170 -0.002 0.000 0.294 22 I C -0.264 175.336 176.117 -0.862 0.000 0.987 22 I CA -0.895 60.097 61.300 -0.512 0.000 1.225 22 I CB 0.700 38.692 38.000 -0.013 0.000 1.366 22 I HN 0.551 nan 8.210 nan 0.000 0.466 23 F N 3.017 122.739 119.950 -0.379 0.000 2.408 23 F HA 0.790 5.315 4.527 -0.002 0.000 0.325 23 F C 1.079 176.632 175.800 -0.411 0.000 1.082 23 F CA 0.201 57.915 58.000 -0.476 0.000 1.032 23 F CB 1.606 40.421 39.000 -0.309 0.000 1.259 23 F HN 0.678 nan 8.300 nan 0.000 0.503 24 G N 0.317 108.948 108.800 -0.281 0.000 2.293 24 G HA2 0.275 4.234 3.960 -0.002 0.000 0.282 24 G HA3 0.275 4.234 3.960 -0.002 0.000 0.282 24 G C -2.382 172.531 174.900 0.021 0.000 1.299 24 G CA -1.160 43.920 45.100 -0.032 0.000 1.018 24 G HN 0.546 nan 8.290 nan 0.000 0.478 25 L N 1.636 123.087 121.223 0.380 0.000 2.409 25 L HA 0.706 5.044 4.340 -0.002 0.000 0.262 25 L C -1.993 175.165 176.870 0.480 0.000 0.992 25 L CA -1.515 53.600 54.840 0.460 0.000 0.817 25 L CB 2.689 44.885 42.059 0.229 0.000 1.350 25 L HN 0.574 nan 8.230 nan 0.000 0.411 26 P HA 0.487 nan 4.420 nan 0.000 0.274 26 P C -0.770 176.615 177.300 0.142 0.000 1.246 26 P CA -0.268 62.925 63.100 0.155 0.000 0.795 26 P CB 1.457 33.196 31.700 0.065 0.000 1.006 27 G N 0.222 109.087 108.800 0.108 0.000 2.632 27 G HA2 0.264 4.222 3.960 -0.002 0.000 0.292 27 G HA3 0.264 4.222 3.960 -0.002 0.000 0.292 27 G C 0.390 175.321 174.900 0.053 0.000 1.465 27 G CA -0.468 44.702 45.100 0.116 0.000 0.824 27 G HN 0.465 nan 8.290 nan 0.000 0.509 28 D N -0.193 120.180 120.400 -0.044 0.000 2.190 28 D HA -0.181 4.458 4.640 -0.002 0.000 0.200 28 D C 1.484 177.742 176.300 -0.069 0.000 0.992 28 D CA 1.333 55.256 54.000 -0.127 0.000 0.854 28 D CB -0.223 40.437 40.800 -0.234 0.000 0.936 28 D HN 0.380 nan 8.370 nan 0.000 0.462 29 F N 0.774 120.820 119.950 0.159 0.000 2.802 29 F HA 0.048 4.574 4.527 -0.002 0.000 0.300 29 F C 1.267 177.116 175.800 0.080 0.000 1.168 29 F CA 0.444 58.513 58.000 0.114 0.000 1.433 29 F CB -0.169 38.919 39.000 0.146 0.000 1.115 29 F HN 0.079 nan 8.300 nan 0.000 0.582 30 N N -1.380 117.440 118.700 0.199 0.000 2.160 30 N HA 0.039 4.778 4.740 -0.002 0.000 0.226 30 N C 0.915 176.441 175.510 0.026 0.000 1.256 30 N CA 0.047 53.165 53.050 0.113 0.000 0.890 30 N CB -0.506 38.052 38.487 0.119 0.000 1.116 30 N HN -0.010 nan 8.380 nan 0.000 0.517 31 L N 0.525 121.757 121.223 0.015 0.000 2.056 31 L HA 0.106 4.445 4.340 -0.002 0.000 0.207 31 L C 2.188 179.034 176.870 -0.042 0.000 1.078 31 L CA 1.412 56.227 54.840 -0.041 0.000 0.749 31 L CB -1.077 40.967 42.059 -0.025 0.000 0.901 31 L HN 0.208 nan 8.230 nan 0.000 0.433 32 S N -0.660 115.040 115.700 -0.000 0.000 2.370 32 S HA -0.171 4.298 4.470 -0.002 0.000 0.226 32 S C 1.985 176.596 174.600 0.018 0.000 1.033 32 S CA 1.037 59.243 58.200 0.010 0.000 1.011 32 S CB -0.364 62.852 63.200 0.027 0.000 0.852 32 S HN 0.357 nan 8.310 nan 0.000 0.457 33 L N 1.160 122.405 121.223 0.035 0.000 2.042 33 L HA -0.135 4.203 4.340 -0.002 0.000 0.210 33 L C 1.977 178.902 176.870 0.091 0.000 1.076 33 L CA 1.479 56.375 54.840 0.093 0.000 0.749 33 L CB -0.345 41.772 42.059 0.096 0.000 0.893 33 L HN 0.366 nan 8.230 nan 0.000 0.432 34 L N -0.901 120.267 121.223 -0.092 0.000 2.156 34 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 34 L C 2.179 178.794 176.870 -0.426 0.000 1.095 34 L CA 0.764 55.392 54.840 -0.353 0.000 0.770 34 L CB -0.777 40.945 42.059 -0.562 0.000 0.914 34 L HN 0.283 nan 8.230 nan 0.000 0.439 35 D N 0.512 120.798 120.400 -0.191 0.000 2.172 35 D HA -0.223 4.416 4.640 -0.002 0.000 0.196 35 D C 1.799 178.005 176.300 -0.156 0.000 0.999 35 D CA 1.195 55.145 54.000 -0.084 0.000 0.856 35 D CB -0.367 40.435 40.800 0.004 0.000 0.934 35 D HN 0.387 nan 8.370 nan 0.000 0.453 36 N N 0.576 119.193 118.700 -0.139 0.000 2.289 36 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 36 N C 2.066 177.399 175.510 -0.295 0.000 1.016 36 N CA 0.365 53.372 53.050 -0.070 0.000 0.872 36 N CB 0.032 38.640 38.487 0.202 0.000 0.973 36 N HN 0.343 nan 8.380 nan 0.000 0.433 37 I N 0.295 120.414 120.570 -0.751 0.000 2.286 37 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 37 I C 1.372 177.169 176.117 -0.534 0.000 1.115 37 I CA 1.151 61.894 61.300 -0.928 0.000 1.392 37 I CB -0.365 36.930 38.000 -1.176 0.000 1.065 37 I HN 0.063 nan 8.210 nan 0.000 0.418 38 Y N 0.835 121.033 120.300 -0.170 0.000 2.561 38 Y HA -0.046 4.503 4.550 -0.002 0.000 0.291 38 Y C 2.219 178.086 175.900 -0.054 0.000 1.141 38 Y CA 0.278 58.325 58.100 -0.087 0.000 1.303 38 Y CB -0.505 37.915 38.460 -0.066 0.000 1.015 38 Y HN 0.158 nan 8.280 nan 0.000 0.547 39 E N -0.085 120.134 120.200 0.032 0.000 2.478 39 E HA 0.066 4.415 4.350 -0.002 0.000 0.194 39 E C -0.022 176.586 176.600 0.014 0.000 1.045 39 E CA 0.252 56.670 56.400 0.030 0.000 0.868 39 E CB 0.194 29.910 29.700 0.027 0.000 0.885 39 E HN 0.114 nan 8.360 nan 0.000 0.505 40 V N 3.981 123.884 119.914 -0.018 0.000 2.318 40 V HA 0.183 4.302 4.120 -0.002 0.000 0.271 40 V C -2.310 173.784 176.094 -0.000 0.000 1.030 40 V CA -2.026 60.270 62.300 -0.007 0.000 0.844 40 V CB 0.891 32.710 31.823 -0.006 0.000 1.015 40 V HN -0.099 nan 8.190 nan 0.000 0.460 41 P HA 0.087 nan 4.420 nan 0.000 0.260 41 P C 1.060 178.370 177.300 0.016 0.000 1.172 41 P CA 1.518 64.631 63.100 0.021 0.000 0.760 41 P CB 0.342 32.054 31.700 0.021 0.000 0.773 42 G N 2.046 110.861 108.800 0.025 0.000 2.148 42 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 42 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 42 G C 0.051 174.946 174.900 -0.008 0.000 0.981 42 G CA 0.059 45.171 45.100 0.021 0.000 0.670 42 G HN 0.540 nan 8.290 nan 0.000 0.528 43 M N 0.956 120.540 119.600 -0.026 0.000 2.209 43 M HA 0.663 5.142 4.480 -0.002 0.000 0.355 43 M C 0.544 176.791 176.300 -0.088 0.000 1.171 43 M CA -0.648 54.598 55.300 -0.089 0.000 1.069 43 M CB 0.626 33.151 32.600 -0.125 0.000 1.622 43 M HN 0.428 nan 8.290 nan 0.000 0.459 44 R N 4.141 124.539 120.500 -0.171 0.000 2.807 44 R HA 0.449 4.788 4.340 -0.002 0.000 0.276 44 R C -1.763 174.406 176.300 -0.217 0.000 0.979 44 R CA -0.837 55.193 56.100 -0.117 0.000 0.928 44 R CB 1.121 31.301 30.300 -0.199 0.000 1.191 44 R HN 0.873 nan 8.270 nan 0.000 0.471 45 W N 3.419 124.600 121.300 -0.198 0.000 2.314 45 W HA 0.395 5.053 4.660 -0.002 0.000 0.310 45 W C -0.255 176.199 176.519 -0.108 0.000 1.075 45 W CA -0.360 56.855 57.345 -0.217 0.000 1.253 45 W CB 1.797 31.225 29.460 -0.053 0.000 1.238 45 W HN 0.937 nan 8.180 nan 0.000 0.440 46 A N 4.539 126.817 122.820 -0.903 0.000 1.902 46 A HA 0.112 4.430 4.320 -0.002 0.000 0.217 46 A C 1.525 178.999 177.584 -0.183 0.000 1.181 46 A CA 1.648 53.286 52.037 -0.665 0.000 0.623 46 A CB -1.145 17.341 19.000 -0.858 0.000 0.818 46 A HN 1.581 nan 8.150 nan 0.000 0.443 47 G N -0.321 108.005 108.800 -0.790 0.000 2.370 47 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.268 47 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.268 47 G C -0.378 174.497 174.900 -0.043 0.000 1.122 47 G CA 0.103 45.085 45.100 -0.196 0.000 0.963 47 G HN 0.675 nan 8.290 nan 0.000 0.500 48 N N -0.314 118.300 118.700 -0.142 0.000 2.416 48 N HA 0.477 5.216 4.740 -0.002 0.000 0.246 48 N C 1.520 177.045 175.510 0.025 0.000 1.260 48 N CA 0.521 53.564 53.050 -0.011 0.000 0.897 48 N CB 0.770 39.250 38.487 -0.011 0.000 1.110 48 N HN 0.540 nan 8.380 nan 0.000 0.439 49 A N 1.133 123.963 122.820 0.016 0.000 2.081 49 A HA 0.022 4.341 4.320 -0.002 0.000 0.214 49 A C 0.291 177.881 177.584 0.011 0.000 1.158 49 A CA 0.883 52.920 52.037 -0.000 0.000 0.724 49 A CB -0.555 18.407 19.000 -0.063 0.000 0.826 49 A HN 0.866 nan 8.150 nan 0.000 0.463 50 N N -2.621 116.087 118.700 0.014 0.000 2.853 50 N HA 0.352 5.091 4.740 -0.002 0.000 0.258 50 N C -0.330 175.179 175.510 -0.003 0.000 1.444 50 N CA -0.439 52.620 53.050 0.015 0.000 0.837 50 N CB 0.370 38.866 38.487 0.015 0.000 1.489 50 N HN -0.146 nan 8.380 nan 0.000 0.529 51 E N -0.484 119.709 120.200 -0.012 0.000 2.107 51 E HA 0.012 4.361 4.350 -0.002 0.000 0.191 51 E C 1.413 177.942 176.600 -0.117 0.000 0.982 51 E CA 0.766 57.143 56.400 -0.038 0.000 0.809 51 E CB -0.143 29.547 29.700 -0.016 0.000 0.756 51 E HN 0.526 nan 8.360 nan 0.000 0.459 52 L N 1.039 122.176 121.223 -0.144 0.000 2.056 52 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 52 L C 1.348 177.942 176.870 -0.460 0.000 1.078 52 L CA 1.680 56.330 54.840 -0.316 0.000 0.749 52 L CB -0.475 41.428 42.059 -0.259 0.000 0.901 52 L HN -0.004 nan 8.230 nan 0.000 0.433 53 N N 0.626 119.224 118.700 -0.169 0.000 2.104 53 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 53 N C 1.897 177.394 175.510 -0.021 0.000 1.024 53 N CA 1.746 54.802 53.050 0.009 0.000 0.853 53 N CB -0.689 37.834 38.487 0.059 0.000 1.008 53 N HN 0.559 nan 8.380 nan 0.000 0.424 54 A N 0.781 123.563 122.820 -0.063 0.000 1.883 54 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 54 A C 2.346 179.832 177.584 -0.163 0.000 1.186 54 A CA 2.180 54.174 52.037 -0.071 0.000 0.624 54 A CB -1.033 17.949 19.000 -0.029 0.000 0.822 54 A HN 0.335 nan 8.150 nan 0.000 0.444 55 A N -1.390 121.323 122.820 -0.179 0.000 1.902 55 A HA -0.056 4.262 4.320 -0.002 0.000 0.217 55 A C 2.081 179.644 177.584 -0.034 0.000 1.181 55 A CA 1.617 53.551 52.037 -0.171 0.000 0.623 55 A CB -0.809 18.048 19.000 -0.237 0.000 0.818 55 A HN 0.556 nan 8.150 nan 0.000 0.443 56 Y N -0.024 120.275 120.300 -0.003 0.000 2.224 56 Y HA -0.096 4.453 4.550 -0.002 0.000 0.289 56 Y C 2.924 178.749 175.900 -0.124 0.000 1.146 56 Y CA 0.335 58.475 58.100 0.067 0.000 1.182 56 Y CB -1.098 37.406 38.460 0.073 0.000 0.983 56 Y HN 0.333 nan 8.280 nan 0.000 0.524 57 A N -0.054 122.702 122.820 -0.107 0.000 1.898 57 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 57 A C 2.498 179.637 177.584 -0.741 0.000 1.181 57 A CA 1.734 53.532 52.037 -0.399 0.000 0.620 57 A CB -1.154 17.577 19.000 -0.448 0.000 0.819 57 A HN 0.362 nan 8.150 nan 0.000 0.442 58 A N -0.302 122.014 122.820 -0.841 0.000 1.972 58 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 58 A C 1.927 179.444 177.584 -0.111 0.000 1.169 58 A CA 1.858 53.533 52.037 -0.604 0.000 0.635 58 A CB -0.508 18.325 19.000 -0.279 0.000 0.810 58 A HN 0.569 nan 8.150 nan 0.000 0.446 59 D N -0.116 120.287 120.400 0.004 0.000 2.084 59 D HA -0.100 4.539 4.640 -0.002 0.000 0.194 59 D C 2.134 178.540 176.300 0.176 0.000 0.990 59 D CA 1.704 55.804 54.000 0.168 0.000 0.826 59 D CB -0.552 40.474 40.800 0.378 0.000 0.971 59 D HN 0.298 nan 8.370 nan 0.000 0.453 60 G N -0.464 108.405 108.800 0.115 0.000 2.476 60 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 60 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 60 G C 1.719 176.680 174.900 0.102 0.000 1.164 60 G CA 1.163 46.308 45.100 0.076 0.000 0.768 60 G HN 0.425 nan 8.290 nan 0.000 0.560 61 Y N 1.856 122.137 120.300 -0.032 0.000 2.128 61 Y HA -0.041 4.508 4.550 -0.002 0.000 0.284 61 Y C 2.997 178.915 175.900 0.029 0.000 1.154 61 Y CA 1.815 59.937 58.100 0.037 0.000 1.149 61 Y CB -0.270 38.265 38.460 0.124 0.000 0.976 61 Y HN 0.260 nan 8.280 nan 0.000 0.505 62 A N 0.498 123.478 122.820 0.266 0.000 1.933 62 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 62 A C 2.212 179.812 177.584 0.026 0.000 1.175 62 A CA 1.736 53.870 52.037 0.163 0.000 0.628 62 A CB -0.608 18.482 19.000 0.149 0.000 0.814 62 A HN 0.561 nan 8.150 nan 0.000 0.444 63 R N -1.280 119.244 120.500 0.040 0.000 2.096 63 R HA -0.072 4.266 4.340 -0.002 0.000 0.235 63 R C 1.835 178.030 176.300 -0.174 0.000 1.127 63 R CA 1.431 57.550 56.100 0.031 0.000 0.968 63 R CB -0.362 30.051 30.300 0.189 0.000 0.861 63 R HN 0.431 nan 8.270 nan 0.000 0.440 64 L N -0.062 120.993 121.223 -0.280 0.000 2.168 64 L HA -0.009 4.330 4.340 -0.002 0.000 0.203 64 L C 2.041 178.705 176.870 -0.342 0.000 1.078 64 L CA 1.458 56.023 54.840 -0.458 0.000 0.780 64 L CB 0.024 41.845 42.059 -0.397 0.000 0.939 64 L HN -0.123 nan 8.230 nan 0.000 0.451 65 K N -1.475 118.731 120.400 -0.323 0.000 2.356 65 K HA 0.252 4.570 4.320 -0.002 0.000 0.195 65 K C 1.197 177.742 176.600 -0.091 0.000 1.037 65 K CA 0.846 56.968 56.287 -0.274 0.000 1.014 65 K CB 0.510 32.681 32.500 -0.548 0.000 0.815 65 K HN 0.255 nan 8.250 nan 0.000 0.507 66 G N 0.043 108.801 108.800 -0.071 0.000 2.561 66 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.203 66 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.203 66 G C 0.096 174.982 174.900 -0.023 0.000 1.101 66 G CA 0.151 45.220 45.100 -0.053 0.000 0.711 66 G HN 0.354 nan 8.290 nan 0.000 0.511 67 M N -0.904 118.781 119.600 0.141 0.000 2.924 67 M HA 0.824 5.303 4.480 -0.002 0.000 0.271 67 M C -0.399 176.082 176.300 0.302 0.000 1.280 67 M CA -0.015 55.399 55.300 0.190 0.000 0.813 67 M CB 1.938 34.684 32.600 0.243 0.000 1.658 67 M HN 1.311 nan 8.290 nan 0.000 0.467 68 S N -0.287 115.563 115.700 0.250 0.000 2.672 68 S HA 0.804 5.272 4.470 -0.002 0.000 0.271 68 S C -1.710 172.980 174.600 0.151 0.000 1.171 68 S CA -0.719 57.626 58.200 0.241 0.000 0.817 68 S CB 1.607 64.979 63.200 0.286 0.000 1.150 68 S HN 1.384 nan 8.310 nan 0.000 0.478 69 C N 1.486 120.862 119.300 0.126 0.000 2.551 69 C HA 0.773 5.232 4.460 -0.002 0.000 0.332 69 C C -0.762 174.338 174.990 0.183 0.000 1.139 69 C CA -0.555 58.544 59.018 0.136 0.000 1.328 69 C CB -0.245 27.566 27.740 0.118 0.000 1.903 69 C HN 0.967 nan 8.230 nan 0.000 0.459 70 I N 6.969 127.645 120.570 0.177 0.000 2.377 70 I HA 0.635 4.804 4.170 -0.002 0.000 0.293 70 I C -0.870 175.412 176.117 0.275 0.000 0.987 70 I CA -0.697 60.718 61.300 0.191 0.000 1.185 70 I CB 1.015 39.054 38.000 0.065 0.000 1.341 70 I HN 0.663 nan 8.210 nan 0.000 0.455 71 I N 7.090 127.850 120.570 0.316 0.000 2.378 71 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 71 I C 0.186 176.515 176.117 0.352 0.000 0.992 71 I CA -0.280 61.226 61.300 0.343 0.000 1.154 71 I CB 1.907 40.139 38.000 0.388 0.000 1.315 71 I HN 0.608 nan 8.210 nan 0.000 0.448 72 T N 0.629 115.363 114.554 0.301 0.000 2.858 72 T HA 0.456 4.804 4.350 -0.002 0.000 0.285 72 T C -0.339 174.488 174.700 0.211 0.000 1.052 72 T CA -0.709 61.554 62.100 0.272 0.000 1.009 72 T CB 2.026 71.094 68.868 0.334 0.000 1.241 72 T HN 0.425 nan 8.240 nan 0.000 0.542 73 T N 0.723 115.398 114.554 0.201 0.000 2.867 73 T HA 0.495 4.844 4.350 -0.002 0.000 0.282 73 T C -0.534 174.306 174.700 0.232 0.000 1.000 73 T CA -0.692 61.565 62.100 0.262 0.000 1.042 73 T CB -0.047 68.987 68.868 0.277 0.000 0.973 73 T HN 0.540 nan 8.240 nan 0.000 0.465 74 F N 4.392 124.465 119.950 0.205 0.000 2.517 74 F HA 0.232 4.758 4.527 -0.003 0.000 0.398 74 F C 1.473 177.264 175.800 -0.014 0.000 1.005 74 F CA 2.084 60.166 58.000 0.138 0.000 1.221 74 F CB -0.253 38.791 39.000 0.074 0.000 0.936 74 F HN 0.945 nan 8.300 nan 0.000 0.557 75 G N 3.670 111.889 108.800 -0.969 0.000 5.306 75 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.318 75 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.318 75 G C 0.979 175.387 174.900 -0.820 0.000 1.413 75 G CA 1.100 45.326 45.100 -1.457 0.000 0.981 75 G HN 1.623 nan 8.290 nan 0.000 0.788 76 V N -0.118 119.469 119.914 -0.544 0.000 2.488 76 V HA 0.416 4.535 4.120 -0.002 0.000 0.246 76 V C 2.667 178.623 176.094 -0.230 0.000 1.046 76 V CA 2.398 64.468 62.300 -0.383 0.000 1.053 76 V CB -1.107 30.455 31.823 -0.435 0.000 0.679 76 V HN 1.459 nan 8.190 nan 0.000 0.458 77 G N 1.589 110.289 108.800 -0.167 0.000 2.404 77 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.213 77 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.213 77 G C 1.486 176.396 174.900 0.017 0.000 1.189 77 G CA 0.879 45.964 45.100 -0.026 0.000 0.796 77 G HN 0.757 nan 8.290 nan 0.000 0.532 78 E N 0.461 120.684 120.200 0.039 0.000 2.085 78 E HA -0.088 4.261 4.350 -0.002 0.000 0.194 78 E C 2.380 179.027 176.600 0.079 0.000 0.994 78 E CA 0.790 57.311 56.400 0.201 0.000 0.801 78 E CB -0.514 29.298 29.700 0.186 0.000 0.743 78 E HN 0.395 nan 8.360 nan 0.000 0.453 79 L N 1.255 122.416 121.223 -0.103 0.000 2.131 79 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 79 L C 2.511 179.345 176.870 -0.060 0.000 1.092 79 L CA 1.319 56.096 54.840 -0.106 0.000 0.759 79 L CB -0.396 41.527 42.059 -0.226 0.000 0.903 79 L HN 0.211 nan 8.230 nan 0.000 0.435 80 S N 0.179 115.838 115.700 -0.067 0.000 2.402 80 S HA -0.074 4.395 4.470 -0.002 0.000 0.229 80 S C 2.066 176.619 174.600 -0.078 0.000 1.021 80 S CA 1.011 59.177 58.200 -0.057 0.000 0.974 80 S CB -0.132 63.038 63.200 -0.051 0.000 0.800 80 S HN 0.484 nan 8.310 nan 0.000 0.484 81 A N 1.030 123.798 122.820 -0.086 0.000 2.168 81 A HA 0.143 4.462 4.320 -0.002 0.000 0.215 81 A C 1.858 179.358 177.584 -0.140 0.000 1.152 81 A CA 0.472 52.407 52.037 -0.170 0.000 0.716 81 A CB -0.435 18.390 19.000 -0.291 0.000 0.794 81 A HN 0.331 nan 8.150 nan 0.000 0.465 82 L N 0.520 121.713 121.223 -0.050 0.000 2.013 82 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 82 L C 2.192 179.063 176.870 0.001 0.000 1.073 82 L CA 2.221 57.057 54.840 -0.006 0.000 0.753 82 L CB -1.136 40.939 42.059 0.026 0.000 0.890 82 L HN 0.559 nan 8.230 nan 0.000 0.432 83 N N -0.531 118.196 118.700 0.044 0.000 2.166 83 N HA -0.140 4.598 4.740 -0.002 0.000 0.186 83 N C 1.868 177.479 175.510 0.168 0.000 1.019 83 N CA 1.396 54.560 53.050 0.191 0.000 0.856 83 N CB -0.380 38.260 38.487 0.254 0.000 0.993 83 N HN 0.337 nan 8.380 nan 0.000 0.426 84 G N 0.992 109.762 108.800 -0.050 0.000 2.459 84 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.217 84 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.217 84 G C 1.427 176.308 174.900 -0.032 0.000 1.183 84 G CA 0.878 45.956 45.100 -0.037 0.000 0.776 84 G HN 0.257 nan 8.290 nan 0.000 0.552 85 I N 2.091 122.609 120.570 -0.088 0.000 2.127 85 I HA -0.201 3.968 4.170 -0.002 0.000 0.241 85 I C 3.344 179.379 176.117 -0.137 0.000 1.075 85 I CA 1.393 62.652 61.300 -0.069 0.000 1.334 85 I CB -1.497 36.490 38.000 -0.022 0.000 1.040 85 I HN 0.273 nan 8.210 nan 0.000 0.405 86 A N 0.983 123.660 122.820 -0.238 0.000 1.948 86 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 86 A C 2.489 179.488 177.584 -0.974 0.000 1.177 86 A CA 2.142 53.876 52.037 -0.504 0.000 0.636 86 A CB -1.348 17.368 19.000 -0.474 0.000 0.815 86 A HN 0.482 nan 8.150 nan 0.000 0.449 87 G N -1.283 106.889 108.800 -1.046 0.000 2.421 87 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.217 87 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.217 87 G C 1.724 176.398 174.900 -0.378 0.000 1.143 87 G CA 1.112 45.566 45.100 -1.077 0.000 0.784 87 G HN 0.508 nan 8.290 nan 0.000 0.541 88 S N -0.350 115.236 115.700 -0.190 0.000 2.402 88 S HA -0.102 4.367 4.470 -0.002 0.000 0.229 88 S C 1.888 176.445 174.600 -0.071 0.000 1.021 88 S CA 0.877 59.039 58.200 -0.063 0.000 0.974 88 S CB -0.367 62.836 63.200 0.005 0.000 0.800 88 S HN 0.523 nan 8.310 nan 0.000 0.484 89 Y N 2.435 122.612 120.300 -0.206 0.000 2.133 89 Y HA -0.083 4.466 4.550 -0.002 0.000 0.287 89 Y C 2.522 178.337 175.900 -0.142 0.000 1.134 89 Y CA 1.092 59.086 58.100 -0.177 0.000 1.133 89 Y CB -0.815 37.528 38.460 -0.195 0.000 0.987 89 Y HN 0.209 nan 8.280 nan 0.000 0.502 90 A N 0.256 123.046 122.820 -0.051 0.000 1.927 90 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 90 A C 1.806 179.469 177.584 0.131 0.000 1.185 90 A CA 2.249 54.309 52.037 0.038 0.000 0.639 90 A CB -0.578 18.423 19.000 0.002 0.000 0.820 90 A HN 0.669 nan 8.150 nan 0.000 0.451 91 E N -1.737 118.510 120.200 0.079 0.000 2.501 91 E HA 0.170 4.518 4.350 -0.002 0.000 0.200 91 E C -0.844 175.860 176.600 0.175 0.000 1.016 91 E CA -0.202 56.268 56.400 0.117 0.000 0.921 91 E CB 0.196 29.905 29.700 0.015 0.000 1.034 91 E HN 0.706 nan 8.360 nan 0.000 0.468 92 H N -1.005 117.978 119.070 -0.146 0.000 2.889 92 H HA -0.115 4.439 4.556 -0.002 0.000 0.324 92 H C -0.948 174.285 175.328 -0.157 0.000 1.274 92 H CA 0.199 56.149 56.048 -0.164 0.000 1.176 92 H CB -2.312 27.367 29.762 -0.138 0.000 1.479 92 H HN -0.066 nan 8.280 nan 0.000 0.438 93 V N -0.452 119.454 119.914 -0.012 0.000 2.495 93 V HA 0.570 4.689 4.120 -0.002 0.000 0.298 93 V C 1.325 177.419 176.094 0.000 0.000 1.031 93 V CA -0.286 62.013 62.300 -0.001 0.000 0.871 93 V CB 2.266 34.116 31.823 0.045 0.000 0.988 93 V HN 0.673 nan 8.190 nan 0.000 0.432 94 G N 3.920 112.717 108.800 -0.005 0.000 2.716 94 G HA2 0.406 4.365 3.960 -0.002 0.000 0.296 94 G HA3 0.406 4.365 3.960 -0.002 0.000 0.296 94 G C -0.364 174.582 174.900 0.077 0.000 0.811 94 G CA -0.012 45.104 45.100 0.026 0.000 1.758 94 G HN 0.517 nan 8.290 nan 0.000 0.512 95 V N 3.940 123.904 119.914 0.084 0.000 2.370 95 V HA 0.281 4.400 4.120 -0.002 0.000 0.283 95 V C -0.090 176.077 176.094 0.121 0.000 1.023 95 V CA -0.940 61.420 62.300 0.099 0.000 0.857 95 V CB 1.545 33.413 31.823 0.074 0.000 0.985 95 V HN 0.538 nan 8.190 nan 0.000 0.443 96 L N 5.345 126.644 121.223 0.127 0.000 2.261 96 L HA 0.408 4.747 4.340 -0.002 0.000 0.289 96 L C 0.019 176.987 176.870 0.163 0.000 1.059 96 L CA 0.199 55.116 54.840 0.128 0.000 0.816 96 L CB 0.402 42.517 42.059 0.094 0.000 1.191 96 L HN 0.721 nan 8.230 nan 0.000 0.431 97 H N 4.992 124.084 119.070 0.037 0.000 2.761 97 H HA 0.412 4.967 4.556 -0.002 0.000 0.284 97 H C -1.149 174.112 175.328 -0.111 0.000 1.105 97 H CA -0.886 55.165 56.048 0.006 0.000 1.352 97 H CB 0.884 30.685 29.762 0.064 0.000 1.423 97 H HN 0.464 nan 8.280 nan 0.000 0.464 98 V N 6.863 126.769 119.914 -0.012 0.000 2.407 98 V HA 0.133 4.252 4.120 -0.002 0.000 0.278 98 V C -0.068 175.891 176.094 -0.225 0.000 1.037 98 V CA -0.626 61.573 62.300 -0.168 0.000 0.900 98 V CB 1.328 33.123 31.823 -0.048 0.000 0.983 98 V HN 0.478 nan 8.190 nan 0.000 0.459 99 V N 3.812 123.495 119.914 -0.385 0.000 2.448 99 V HA 0.594 4.713 4.120 -0.002 0.000 0.295 99 V C 0.782 176.845 176.094 -0.052 0.000 1.025 99 V CA -0.550 61.611 62.300 -0.231 0.000 0.859 99 V CB 1.718 33.337 31.823 -0.340 0.000 0.988 99 V HN 0.946 nan 8.190 nan 0.000 0.431 100 G N 3.742 112.592 108.800 0.084 0.000 2.358 100 G HA2 0.506 4.465 3.960 -0.002 0.000 0.273 100 G HA3 0.506 4.465 3.960 -0.002 0.000 0.273 100 G C -0.232 174.784 174.900 0.194 0.000 1.215 100 G CA -0.019 45.166 45.100 0.141 0.000 0.910 100 G HN 0.966 nan 8.290 nan 0.000 0.467 101 V N 0.970 120.911 119.914 0.045 0.000 3.019 101 V HA 0.800 4.919 4.120 -0.002 0.000 0.317 101 V C -2.534 173.281 176.094 -0.465 0.000 1.094 101 V CA -2.957 59.235 62.300 -0.179 0.000 1.000 101 V CB 2.152 33.953 31.823 -0.037 0.000 1.060 101 V HN 0.473 nan 8.190 nan 0.000 0.443 102 P HA 0.117 nan 4.420 nan 0.000 0.269 102 P C 0.079 177.174 177.300 -0.341 0.000 1.211 102 P CA 0.328 62.995 63.100 -0.721 0.000 0.781 102 P CB 0.202 31.449 31.700 -0.755 0.000 0.877 103 S N 0.746 116.338 115.700 -0.180 0.000 2.566 103 S HA -0.017 4.452 4.470 -0.002 0.000 0.280 103 S C 1.371 175.846 174.600 -0.208 0.000 1.343 103 S CA -0.418 57.701 58.200 -0.135 0.000 1.036 103 S CB -0.153 63.005 63.200 -0.071 0.000 0.866 103 S HN 0.206 nan 8.310 nan 0.000 0.526 104 V N 2.543 122.360 119.914 -0.161 0.000 2.392 104 V HA -0.150 3.968 4.120 -0.002 0.000 0.249 104 V C 2.868 178.846 176.094 -0.193 0.000 1.059 104 V CA 2.307 64.503 62.300 -0.174 0.000 1.051 104 V CB -1.305 30.449 31.823 -0.115 0.000 0.658 104 V HN 1.043 nan 8.190 nan 0.000 0.455 105 S N -0.571 115.037 115.700 -0.152 0.000 2.348 105 S HA -0.207 4.262 4.470 -0.002 0.000 0.221 105 S C 2.304 176.797 174.600 -0.179 0.000 1.033 105 S CA 2.005 60.126 58.200 -0.133 0.000 1.010 105 S CB -0.319 62.829 63.200 -0.086 0.000 0.891 105 S HN 0.604 nan 8.310 nan 0.000 0.442 106 S N 1.397 116.976 115.700 -0.201 0.000 2.372 106 S HA -0.203 4.266 4.470 -0.002 0.000 0.227 106 S C 2.015 176.295 174.600 -0.533 0.000 1.044 106 S CA 1.751 59.799 58.200 -0.254 0.000 1.050 106 S CB -0.541 62.535 63.200 -0.206 0.000 0.901 106 S HN 0.640 nan 8.310 nan 0.000 0.447 107 Q N 0.480 119.813 119.800 -0.778 0.000 2.124 107 Q HA -0.042 4.297 4.340 -0.002 0.000 0.202 107 Q C 2.510 178.151 176.000 -0.599 0.000 0.977 107 Q CA 1.361 56.442 55.803 -1.203 0.000 0.850 107 Q CB -0.339 27.881 28.738 -0.865 0.000 0.901 107 Q HN 0.608 nan 8.270 nan 0.000 0.429 108 A N 2.000 124.615 122.820 -0.343 0.000 1.873 108 A HA -0.155 4.163 4.320 -0.002 0.000 0.215 108 A C 1.835 179.338 177.584 -0.134 0.000 1.186 108 A CA 1.179 53.105 52.037 -0.186 0.000 0.616 108 A CB -0.252 18.668 19.000 -0.134 0.000 0.823 108 A HN 0.152 nan 8.150 nan 0.000 0.442 109 K N -0.209 120.112 120.400 -0.131 0.000 2.574 109 K HA -0.061 4.257 4.320 -0.002 0.000 0.193 109 K C -0.151 176.433 176.600 -0.027 0.000 1.035 109 K CA 0.681 56.929 56.287 -0.066 0.000 0.982 109 K CB -0.173 32.298 32.500 -0.048 0.000 0.795 109 K HN 0.610 nan 8.250 nan 0.000 0.491 110 Q N 0.692 120.460 119.800 -0.053 0.000 2.434 110 Q HA -0.172 4.167 4.340 -0.002 0.000 0.299 110 Q C -0.781 175.344 176.000 0.208 0.000 1.286 110 Q CA 0.184 56.057 55.803 0.117 0.000 0.872 110 Q CB -1.617 27.198 28.738 0.128 0.000 1.193 110 Q HN 0.415 nan 8.270 nan 0.000 0.466 111 L N 0.574 121.894 121.223 0.162 0.000 2.559 111 L HA -0.035 4.304 4.340 -0.002 0.000 0.274 111 L C 1.145 178.173 176.870 0.264 0.000 1.205 111 L CA 0.096 55.043 54.840 0.180 0.000 0.907 111 L CB 0.123 42.261 42.059 0.132 0.000 1.153 111 L HN 0.350 nan 8.230 nan 0.000 0.490 112 L N 5.761 127.087 121.223 0.173 0.000 2.597 112 L HA 0.060 4.398 4.340 -0.002 0.000 0.261 112 L C 0.156 177.124 176.870 0.165 0.000 1.389 112 L CA 0.002 54.929 54.840 0.144 0.000 1.203 112 L CB -0.425 41.695 42.059 0.102 0.000 1.401 112 L HN 0.494 nan 8.230 nan 0.000 0.443 113 L N 2.449 123.796 121.223 0.206 0.000 2.418 113 L HA 0.218 4.556 4.340 -0.002 0.000 0.265 113 L C 0.644 177.638 176.870 0.205 0.000 1.143 113 L CA -0.930 54.055 54.840 0.243 0.000 0.809 113 L CB 0.693 42.920 42.059 0.281 0.000 1.124 113 L HN 0.450 nan 8.230 nan 0.000 0.456 114 H N 1.921 121.057 119.070 0.110 0.000 3.038 114 H HA -0.077 4.477 4.556 -0.002 0.000 0.338 114 H C -0.088 175.335 175.328 0.158 0.000 1.041 114 H CA 0.169 56.227 56.048 0.017 0.000 1.394 114 H CB 0.122 29.762 29.762 -0.204 0.000 1.357 114 H HN 0.707 nan 8.280 nan 0.000 0.600 115 H N -0.972 118.226 119.070 0.213 0.000 3.132 115 H HA -0.173 4.381 4.556 -0.002 0.000 0.237 115 H C 0.269 175.756 175.328 0.266 0.000 1.189 115 H CA 0.985 57.150 56.048 0.195 0.000 1.129 115 H CB -2.397 27.552 29.762 0.310 0.000 1.225 115 H HN 0.969 nan 8.280 nan 0.000 0.323 116 T N -3.041 111.712 114.554 0.332 0.000 2.948 116 T HA 0.537 4.886 4.350 -0.002 0.000 0.285 116 T C 1.250 176.062 174.700 0.186 0.000 1.019 116 T CA -1.053 61.197 62.100 0.251 0.000 1.013 116 T CB 1.693 70.548 68.868 -0.022 0.000 1.117 116 T HN -0.050 nan 8.240 nan 0.000 0.533 117 L N 1.111 122.405 121.223 0.118 0.000 2.610 117 L HA 0.324 4.663 4.340 -0.002 0.000 0.232 117 L C 2.132 179.025 176.870 0.039 0.000 1.149 117 L CA 1.369 56.255 54.840 0.077 0.000 0.872 117 L CB -1.368 40.702 42.059 0.019 0.000 0.992 117 L HN 1.261 nan 8.230 nan 0.000 0.447 118 G N 0.419 109.236 108.800 0.028 0.000 2.143 118 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.249 118 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.249 118 G C 0.603 175.515 174.900 0.019 0.000 0.981 118 G CA 0.572 45.692 45.100 0.035 0.000 0.665 118 G HN 0.520 nan 8.290 nan 0.000 0.528 119 N N -0.458 118.237 118.700 -0.009 0.000 2.197 119 N HA 0.426 5.165 4.740 -0.002 0.000 0.228 119 N C 1.511 177.027 175.510 0.009 0.000 1.212 119 N CA 0.548 53.597 53.050 -0.001 0.000 0.883 119 N CB 0.078 38.555 38.487 -0.016 0.000 1.107 119 N HN 1.491 nan 8.380 nan 0.000 0.519 120 G N 0.297 109.106 108.800 0.016 0.000 2.189 120 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.267 120 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.267 120 G C -0.539 174.458 174.900 0.162 0.000 0.975 120 G CA 0.442 45.621 45.100 0.132 0.000 0.644 120 G HN 0.632 nan 8.290 nan 0.000 0.537 121 D N -0.382 120.009 120.400 -0.016 0.000 2.347 121 D HA 0.516 5.155 4.640 -0.002 0.000 0.235 121 D C 0.805 177.046 176.300 -0.099 0.000 1.149 121 D CA -0.877 53.124 54.000 0.002 0.000 0.850 121 D CB -0.118 40.635 40.800 -0.078 0.000 1.061 121 D HN 0.122 nan 8.370 nan 0.000 0.487 122 F N 1.279 121.237 119.950 0.013 0.000 2.693 122 F HA 0.058 4.583 4.527 -0.003 0.000 0.303 122 F C 2.289 178.157 175.800 0.114 0.000 1.097 122 F CA 0.054 58.125 58.000 0.119 0.000 1.330 122 F CB 0.483 39.487 39.000 0.006 0.000 1.067 122 F HN 0.384 nan 8.300 nan 0.000 0.565 123 T N -4.127 110.504 114.554 0.129 0.000 3.060 123 T HA 0.003 4.351 4.350 -0.002 0.000 0.249 123 T C 1.886 176.529 174.700 -0.094 0.000 1.079 123 T CA 0.648 62.795 62.100 0.079 0.000 1.013 123 T CB -0.274 68.611 68.868 0.029 0.000 0.975 123 T HN 0.140 nan 8.240 nan 0.000 0.518 124 V N 0.728 120.452 119.914 -0.317 0.000 2.407 124 V HA -0.030 4.089 4.120 -0.002 0.000 0.248 124 V C 1.945 177.810 176.094 -0.382 0.000 1.055 124 V CA 1.672 63.712 62.300 -0.433 0.000 1.049 124 V CB -0.831 30.649 31.823 -0.572 0.000 0.662 124 V HN 0.504 nan 8.190 nan 0.000 0.455 125 F N 0.150 120.053 119.950 -0.079 0.000 2.187 125 F HA 0.025 4.551 4.527 -0.001 0.000 0.295 125 F C 2.404 178.122 175.800 -0.137 0.000 1.091 125 F CA 1.546 59.473 58.000 -0.121 0.000 1.308 125 F CB -1.531 37.338 39.000 -0.219 0.000 1.030 125 F HN 0.356 nan 8.300 nan 0.000 0.487 126 H N 0.718 119.730 119.070 -0.096 0.000 2.319 126 H HA -0.170 4.385 4.556 -0.002 0.000 0.297 126 H C 2.469 177.579 175.328 -0.363 0.000 1.097 126 H CA 1.772 57.579 56.048 -0.402 0.000 1.285 126 H CB 0.062 29.782 29.762 -0.071 0.000 1.368 126 H HN 0.118 nan 8.280 nan 0.000 0.495 127 R N -0.071 120.242 120.500 -0.311 0.000 2.080 127 R HA -0.172 4.166 4.340 -0.002 0.000 0.236 127 R C 2.810 178.978 176.300 -0.221 0.000 1.137 127 R CA 2.154 58.065 56.100 -0.314 0.000 0.943 127 R CB -0.189 29.974 30.300 -0.229 0.000 0.846 127 R HN 0.409 nan 8.270 nan 0.000 0.431 128 M N -0.307 119.205 119.600 -0.147 0.000 2.088 128 M HA -0.240 4.239 4.480 -0.002 0.000 0.256 128 M C 2.338 178.567 176.300 -0.119 0.000 1.071 128 M CA 1.724 56.969 55.300 -0.091 0.000 1.097 128 M CB -0.387 32.211 32.600 -0.003 0.000 1.315 128 M HN 0.071 nan 8.290 nan 0.000 0.406 129 S N 0.329 115.924 115.700 -0.175 0.000 2.419 129 S HA -0.105 4.364 4.470 -0.002 0.000 0.233 129 S C 2.016 176.507 174.600 -0.182 0.000 1.016 129 S CA 1.475 59.563 58.200 -0.187 0.000 0.974 129 S CB -0.404 62.571 63.200 -0.375 0.000 0.786 129 S HN 0.655 nan 8.310 nan 0.000 0.492 130 S N 2.437 118.006 115.700 -0.218 0.000 2.419 130 S HA -0.055 4.414 4.470 -0.002 0.000 0.233 130 S C 1.458 175.964 174.600 -0.157 0.000 1.016 130 S CA 0.760 58.866 58.200 -0.157 0.000 0.974 130 S CB -0.497 62.588 63.200 -0.192 0.000 0.786 130 S HN 0.469 nan 8.310 nan 0.000 0.492 131 N N 2.010 120.607 118.700 -0.171 0.000 2.519 131 N HA 0.011 4.750 4.740 -0.002 0.000 0.186 131 N C 1.256 176.576 175.510 -0.317 0.000 1.062 131 N CA 1.536 54.469 53.050 -0.194 0.000 0.910 131 N CB -0.216 38.184 38.487 -0.146 0.000 0.958 131 N HN 0.850 nan 8.380 nan 0.000 0.445 132 I N -4.117 116.259 120.570 -0.324 0.000 4.050 132 I HA 0.303 4.472 4.170 -0.002 0.000 0.328 132 I C -0.729 175.205 176.117 -0.305 0.000 1.439 132 I CA -0.418 60.590 61.300 -0.487 0.000 1.099 132 I CB 0.414 38.249 38.000 -0.275 0.000 1.469 132 I HN -0.281 nan 8.210 nan 0.000 0.572 133 S N 1.084 116.684 115.700 -0.166 0.000 2.513 133 S HA 0.377 4.846 4.470 -0.002 0.000 0.299 133 S C 0.731 175.427 174.600 0.159 0.000 1.087 133 S CA -0.514 57.738 58.200 0.087 0.000 1.012 133 S CB 2.513 65.782 63.200 0.115 0.000 1.044 133 S HN 0.128 nan 8.310 nan 0.000 0.485 134 E N 1.522 121.882 120.200 0.267 0.000 2.070 134 E HA -0.094 4.255 4.350 -0.002 0.000 0.197 134 E C 0.762 177.440 176.600 0.130 0.000 1.004 134 E CA 1.301 57.821 56.400 0.200 0.000 0.805 134 E CB 0.141 29.927 29.700 0.143 0.000 0.744 134 E HN 0.658 nan 8.360 nan 0.000 0.451 135 T N -1.725 112.907 114.554 0.130 0.000 2.802 135 T HA 0.415 4.763 4.350 -0.002 0.000 0.311 135 T C -1.201 173.595 174.700 0.160 0.000 1.405 135 T CA -0.103 62.068 62.100 0.120 0.000 1.016 135 T CB 1.466 70.396 68.868 0.104 0.000 1.352 135 T HN 0.164 nan 8.240 nan 0.000 0.498 136 T N -0.385 114.279 114.554 0.184 0.000 2.865 136 T HA 0.894 5.242 4.350 -0.002 0.000 0.294 136 T C -1.248 173.574 174.700 0.203 0.000 1.119 136 T CA -0.519 61.744 62.100 0.272 0.000 1.007 136 T CB 1.704 70.837 68.868 0.442 0.000 1.225 136 T HN 1.206 nan 8.240 nan 0.000 0.515 137 A N 1.686 124.594 122.820 0.146 0.000 2.429 137 A HA 0.704 5.023 4.320 -0.002 0.000 0.289 137 A C -0.919 176.629 177.584 -0.061 0.000 1.043 137 A CA -0.749 51.319 52.037 0.051 0.000 0.722 137 A CB 1.575 20.591 19.000 0.026 0.000 1.243 137 A HN 0.948 nan 8.150 nan 0.000 0.415 138 M N 4.378 123.936 119.600 -0.069 0.000 2.047 138 M HA 0.498 4.977 4.480 -0.002 0.000 0.342 138 M C -1.156 175.120 176.300 -0.040 0.000 1.058 138 M CA -0.625 54.613 55.300 -0.102 0.000 0.991 138 M CB -0.067 32.486 32.600 -0.078 0.000 1.474 138 M HN 0.548 nan 8.290 nan 0.000 0.419 139 I N 4.869 125.405 120.570 -0.057 0.000 2.416 139 I HA 0.224 4.393 4.170 -0.002 0.000 0.288 139 I C 0.667 176.755 176.117 -0.047 0.000 1.051 139 I CA 0.041 61.312 61.300 -0.048 0.000 1.375 139 I CB 0.800 38.765 38.000 -0.058 0.000 1.407 139 I HN 0.873 nan 8.210 nan 0.000 0.516 140 T N -0.586 113.944 114.554 -0.040 0.000 3.080 140 T HA 0.121 4.469 4.350 -0.002 0.000 0.280 140 T C -0.010 174.664 174.700 -0.042 0.000 0.926 140 T CA -0.271 61.803 62.100 -0.043 0.000 0.883 140 T CB 0.294 69.141 68.868 -0.034 0.000 1.194 140 T HN 0.466 nan 8.240 nan 0.000 0.541 141 D N 0.702 121.077 120.400 -0.042 0.000 2.473 141 D HA 0.363 5.001 4.640 -0.002 0.000 0.253 141 D C 0.739 177.007 176.300 -0.054 0.000 1.233 141 D CA -0.833 53.142 54.000 -0.043 0.000 0.908 141 D CB 1.521 42.300 40.800 -0.035 0.000 1.170 141 D HN 0.029 nan 8.370 nan 0.000 0.558 142 I N 4.060 124.596 120.570 -0.057 0.000 2.423 142 I HA -0.209 3.959 4.170 -0.002 0.000 0.254 142 I C 1.325 177.392 176.117 -0.082 0.000 1.151 142 I CA 1.349 62.607 61.300 -0.071 0.000 1.421 142 I CB -0.060 37.903 38.000 -0.062 0.000 1.079 142 I HN 0.336 nan 8.210 nan 0.000 0.431 143 N N -0.138 118.523 118.700 -0.065 0.000 2.216 143 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 143 N C 1.787 177.255 175.510 -0.070 0.000 1.017 143 N CA 1.873 54.884 53.050 -0.064 0.000 0.861 143 N CB -0.551 37.908 38.487 -0.045 0.000 0.986 143 N HN 0.596 nan 8.380 nan 0.000 0.428 144 T N -2.967 111.549 114.554 -0.062 0.000 3.069 144 T HA 0.425 4.774 4.350 -0.002 0.000 0.252 144 T C 1.752 176.409 174.700 -0.073 0.000 1.053 144 T CA 0.337 62.403 62.100 -0.057 0.000 0.964 144 T CB 0.225 69.073 68.868 -0.034 0.000 1.005 144 T HN 0.077 nan 8.240 nan 0.000 0.532 145 A N 3.025 125.786 122.820 -0.097 0.000 1.902 145 A HA 0.126 4.445 4.320 -0.002 0.000 0.217 145 A C 0.158 177.656 177.584 -0.145 0.000 1.181 145 A CA 1.156 53.129 52.037 -0.106 0.000 0.623 145 A CB -1.511 17.421 19.000 -0.113 0.000 0.818 145 A HN 0.490 nan 8.150 nan 0.000 0.443 146 P HA -0.087 nan 4.420 nan 0.000 0.216 146 P C 1.780 179.032 177.300 -0.080 0.000 1.153 146 P CA 1.849 64.699 63.100 -0.418 0.000 0.848 146 P CB -0.153 31.108 31.700 -0.732 0.000 0.787 147 A N 0.313 123.096 122.820 -0.062 0.000 1.873 147 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 147 A C 2.277 179.873 177.584 0.020 0.000 1.193 147 A CA 1.832 53.868 52.037 -0.000 0.000 0.629 147 A CB -1.414 17.580 19.000 -0.010 0.000 0.826 147 A HN 0.071 nan 8.150 nan 0.000 0.447 148 E N -0.126 120.075 120.200 0.001 0.000 2.085 148 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 148 E C 1.995 178.613 176.600 0.030 0.000 0.994 148 E CA 1.202 57.609 56.400 0.013 0.000 0.801 148 E CB -0.453 29.245 29.700 -0.004 0.000 0.743 148 E HN 0.737 nan 8.360 nan 0.000 0.453 149 I N 1.224 121.820 120.570 0.043 0.000 2.163 149 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 149 I C 1.867 178.035 176.117 0.085 0.000 1.085 149 I CA 1.351 62.696 61.300 0.076 0.000 1.347 149 I CB -0.280 37.816 38.000 0.161 0.000 1.044 149 I HN -0.013 nan 8.210 nan 0.000 0.408 150 D N 0.305 120.773 120.400 0.113 0.000 2.117 150 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 150 D C 2.231 178.566 176.300 0.059 0.000 0.987 150 D CA 0.988 55.038 54.000 0.085 0.000 0.829 150 D CB -0.231 40.630 40.800 0.102 0.000 0.961 150 D HN 0.170 nan 8.370 nan 0.000 0.460 151 R N 0.051 120.585 120.500 0.057 0.000 2.081 151 R HA -0.115 4.223 4.340 -0.002 0.000 0.235 151 R C 2.044 178.382 176.300 0.064 0.000 1.131 151 R CA 1.338 57.472 56.100 0.056 0.000 0.960 151 R CB -0.476 29.854 30.300 0.050 0.000 0.856 151 R HN 0.212 nan 8.270 nan 0.000 0.436 152 C N 0.337 119.673 119.300 0.059 0.000 2.432 152 C HA -0.068 4.390 4.460 -0.002 0.000 0.277 152 C C 2.584 177.619 174.990 0.075 0.000 1.249 152 C CA 0.588 59.645 59.018 0.065 0.000 1.725 152 C CB -0.798 26.970 27.740 0.046 0.000 2.028 152 C HN 0.529 nan 8.230 nan 0.000 0.477 153 I N 0.378 120.985 120.570 0.062 0.000 2.208 153 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 153 I C 2.900 179.078 176.117 0.102 0.000 1.097 153 I CA 1.520 62.862 61.300 0.070 0.000 1.363 153 I CB -0.583 37.432 38.000 0.025 0.000 1.051 153 I HN 0.358 nan 8.210 nan 0.000 0.413 154 R N 0.598 121.147 120.500 0.081 0.000 2.070 154 R HA -0.173 4.166 4.340 -0.002 0.000 0.233 154 R C 2.254 178.642 176.300 0.145 0.000 1.137 154 R CA 2.298 58.458 56.100 0.101 0.000 0.945 154 R CB -0.448 29.895 30.300 0.070 0.000 0.845 154 R HN 0.265 nan 8.270 nan 0.000 0.430 155 T N 0.426 115.050 114.554 0.116 0.000 2.684 155 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 155 T C 1.798 176.573 174.700 0.124 0.000 1.036 155 T CA 2.040 64.208 62.100 0.113 0.000 1.148 155 T CB -0.524 68.403 68.868 0.097 0.000 0.863 155 T HN 0.409 nan 8.240 nan 0.000 0.436 156 T N 0.922 115.555 114.554 0.132 0.000 2.607 156 T HA -0.176 4.172 4.350 -0.002 0.000 0.267 156 T C 1.637 176.420 174.700 0.140 0.000 1.049 156 T CA 1.703 63.880 62.100 0.129 0.000 1.162 156 T CB -0.642 68.309 68.868 0.138 0.000 0.863 156 T HN 0.469 nan 8.240 nan 0.000 0.424 157 Y N 1.052 121.384 120.300 0.053 0.000 2.200 157 Y HA -0.107 4.441 4.550 -0.002 0.000 0.290 157 Y C 2.350 178.282 175.900 0.053 0.000 1.137 157 Y CA 0.922 59.052 58.100 0.049 0.000 1.163 157 Y CB -0.294 38.193 38.460 0.044 0.000 0.988 157 Y HN -0.028 nan 8.280 nan 0.000 0.518 158 V N -0.544 119.518 119.914 0.247 0.000 2.302 158 V HA -0.208 3.911 4.120 -0.002 0.000 0.243 158 V C 2.477 178.633 176.094 0.103 0.000 1.036 158 V CA 1.880 64.286 62.300 0.176 0.000 1.020 158 V CB -0.786 31.152 31.823 0.191 0.000 0.657 158 V HN 0.573 nan 8.190 nan 0.000 0.453 159 S N -1.296 114.462 115.700 0.097 0.000 2.453 159 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 159 S C 1.031 175.692 174.600 0.102 0.000 1.005 159 S CA 0.370 58.623 58.200 0.089 0.000 0.949 159 S CB -0.252 62.983 63.200 0.059 0.000 0.774 159 S HN 0.571 nan 8.310 nan 0.000 0.510 160 Q N 0.853 120.670 119.800 0.029 0.000 2.460 160 Q HA -0.113 4.226 4.340 -0.002 0.000 0.311 160 Q C -0.775 175.191 176.000 -0.058 0.000 1.396 160 Q CA 0.864 56.642 55.803 -0.043 0.000 0.838 160 Q CB -1.204 27.441 28.738 -0.155 0.000 1.140 160 Q HN 0.684 nan 8.270 nan 0.000 0.415 161 R N -0.878 119.597 120.500 -0.042 0.000 2.774 161 R HA 0.531 4.869 4.340 -0.002 0.000 0.272 161 R C -2.668 173.662 176.300 0.049 0.000 1.000 161 R CA -2.142 53.912 56.100 -0.077 0.000 0.906 161 R CB 1.078 31.282 30.300 -0.160 0.000 1.227 161 R HN -0.151 nan 8.270 nan 0.000 0.468 162 P HA 0.053 nan 4.420 nan 0.000 0.265 162 P C -0.562 176.846 177.300 0.180 0.000 1.193 162 P CA 0.003 63.194 63.100 0.152 0.000 0.765 162 P CB 0.519 32.320 31.700 0.168 0.000 0.823 163 V N 4.472 124.490 119.914 0.172 0.000 2.628 163 V HA 0.325 4.444 4.120 -0.002 0.000 0.306 163 V C -0.728 175.496 176.094 0.215 0.000 1.045 163 V CA -0.659 61.748 62.300 0.179 0.000 0.905 163 V CB 1.679 33.582 31.823 0.134 0.000 0.997 163 V HN 0.391 nan 8.190 nan 0.000 0.436 164 Y N 4.961 125.310 120.300 0.082 0.000 2.331 164 Y HA 0.712 5.261 4.550 -0.002 0.000 0.338 164 Y C -0.771 175.114 175.900 -0.024 0.000 0.992 164 Y CA -0.758 57.365 58.100 0.037 0.000 1.121 164 Y CB 1.583 40.081 38.460 0.064 0.000 1.184 164 Y HN 0.545 nan 8.280 nan 0.000 0.469 165 L N 6.908 127.874 121.223 -0.429 0.000 2.388 165 L HA 0.632 4.970 4.340 -0.002 0.000 0.267 165 L C -0.310 176.270 176.870 -0.483 0.000 0.995 165 L CA -0.288 54.366 54.840 -0.310 0.000 0.864 165 L CB 0.971 42.931 42.059 -0.165 0.000 1.216 165 L HN 0.773 nan 8.230 nan 0.000 0.430 166 G N 4.738 113.288 108.800 -0.417 0.000 2.355 166 G HA2 0.513 4.472 3.960 -0.002 0.000 0.276 166 G HA3 0.513 4.472 3.960 -0.002 0.000 0.276 166 G C -1.074 173.735 174.900 -0.153 0.000 1.198 166 G CA -0.313 44.615 45.100 -0.286 0.000 0.876 166 G HN 0.366 nan 8.290 nan 0.000 0.478 167 L N 4.632 125.785 121.223 -0.116 0.000 2.353 167 L HA 0.390 4.728 4.340 -0.002 0.000 0.270 167 L C -2.161 174.678 176.870 -0.052 0.000 1.003 167 L CA -2.514 52.279 54.840 -0.078 0.000 0.862 167 L CB 1.837 43.851 42.059 -0.075 0.000 1.221 167 L HN 0.298 nan 8.230 nan 0.000 0.430 168 P HA 0.074 nan 4.420 nan 0.000 0.265 168 P C 0.458 177.736 177.300 -0.035 0.000 1.193 168 P CA 0.057 63.112 63.100 -0.075 0.000 0.765 168 P CB 0.885 32.529 31.700 -0.093 0.000 0.823 169 A N 4.401 127.217 122.820 -0.006 0.000 2.019 169 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 169 A C 1.893 179.490 177.584 0.020 0.000 1.164 169 A CA 1.678 53.742 52.037 0.045 0.000 0.644 169 A CB -1.164 17.915 19.000 0.130 0.000 0.805 169 A HN 0.702 nan 8.150 nan 0.000 0.449 170 N N 0.524 119.221 118.700 -0.005 0.000 2.120 170 N HA -0.154 4.584 4.740 -0.002 0.000 0.188 170 N C 1.299 176.799 175.510 -0.017 0.000 1.024 170 N CA 1.791 54.833 53.050 -0.013 0.000 0.852 170 N CB -0.625 37.844 38.487 -0.029 0.000 1.003 170 N HN 0.386 nan 8.380 nan 0.000 0.424 171 L N 1.307 122.515 121.223 -0.026 0.000 2.478 171 L HA 0.021 4.359 4.340 -0.002 0.000 0.223 171 L C 2.414 179.269 176.870 -0.024 0.000 1.140 171 L CA 0.335 55.156 54.840 -0.032 0.000 0.842 171 L CB -0.312 41.720 42.059 -0.045 0.000 0.953 171 L HN 0.151 nan 8.230 nan 0.000 0.452 172 V N -4.717 115.190 119.914 -0.011 0.000 2.970 172 V HA -0.060 4.059 4.120 -0.002 0.000 0.260 172 V C 1.368 177.468 176.094 0.009 0.000 1.100 172 V CA 1.447 63.746 62.300 -0.002 0.000 1.122 172 V CB -0.409 31.421 31.823 0.012 0.000 0.721 172 V HN 0.283 nan 8.190 nan 0.000 0.483 173 D N -0.005 120.398 120.400 0.006 0.000 2.389 173 D HA 0.311 4.949 4.640 -0.002 0.000 0.206 173 D C 0.852 177.152 176.300 0.001 0.000 1.055 173 D CA 0.020 54.025 54.000 0.009 0.000 0.856 173 D CB 0.209 41.016 40.800 0.011 0.000 0.957 173 D HN 0.406 nan 8.370 nan 0.000 0.509 174 L N 1.488 122.705 121.223 -0.010 0.000 2.506 174 L HA 0.073 4.412 4.340 -0.002 0.000 0.281 174 L C 1.093 177.952 176.870 -0.018 0.000 1.228 174 L CA 0.258 55.087 54.840 -0.018 0.000 0.850 174 L CB 0.360 42.401 42.059 -0.031 0.000 1.110 174 L HN 0.008 nan 8.230 nan 0.000 0.496 175 T N 0.184 114.727 114.554 -0.018 0.000 2.929 175 T HA 0.670 5.019 4.350 -0.002 0.000 0.284 175 T C -0.252 174.427 174.700 -0.035 0.000 1.014 175 T CA -0.773 61.318 62.100 -0.014 0.000 1.051 175 T CB 1.896 70.763 68.868 -0.003 0.000 1.028 175 T HN 0.467 nan 8.240 nan 0.000 0.485 176 V N -1.906 117.987 119.914 -0.035 0.000 3.102 176 V HA 0.830 4.948 4.120 -0.002 0.000 0.312 176 V C -3.148 172.930 176.094 -0.026 0.000 1.135 176 V CA -3.341 58.919 62.300 -0.068 0.000 1.022 176 V CB 1.571 33.292 31.823 -0.171 0.000 1.056 176 V HN 0.748 nan 8.190 nan 0.000 0.436 177 P HA 0.323 nan 4.420 nan 0.000 0.276 177 P C 0.631 177.957 177.300 0.042 0.000 1.253 177 P CA 0.248 63.350 63.100 0.004 0.000 0.766 177 P CB 1.192 32.890 31.700 -0.004 0.000 0.845 178 A N 3.628 126.482 122.820 0.057 0.000 2.076 178 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 178 A C 1.947 179.576 177.584 0.075 0.000 1.160 178 A CA 2.017 54.103 52.037 0.082 0.000 0.653 178 A CB -1.339 17.697 19.000 0.059 0.000 0.801 178 A HN 0.580 nan 8.150 nan 0.000 0.455 179 S N -0.858 114.874 115.700 0.054 0.000 2.555 179 S HA 0.003 4.472 4.470 -0.002 0.000 0.230 179 S C 1.507 176.144 174.600 0.062 0.000 0.978 179 S CA 0.779 59.007 58.200 0.045 0.000 0.934 179 S CB -0.331 62.886 63.200 0.029 0.000 0.766 179 S HN 0.223 nan 8.310 nan 0.000 0.533 180 L N 1.189 122.467 121.223 0.092 0.000 2.079 180 L HA 0.050 4.389 4.340 -0.002 0.000 0.210 180 L C 2.005 178.972 176.870 0.162 0.000 1.081 180 L CA 1.184 56.104 54.840 0.134 0.000 0.752 180 L CB -1.248 40.920 42.059 0.181 0.000 0.896 180 L HN 0.336 nan 8.230 nan 0.000 0.433 181 L N -0.741 120.567 121.223 0.142 0.000 2.456 181 L HA -0.140 4.199 4.340 -0.002 0.000 0.224 181 L C 1.763 178.644 176.870 0.018 0.000 1.148 181 L CA 1.162 56.027 54.840 0.043 0.000 0.825 181 L CB -1.239 40.821 42.059 0.002 0.000 0.937 181 L HN 0.280 nan 8.230 nan 0.000 0.450 182 D N -1.191 119.228 120.400 0.031 0.000 2.347 182 D HA -0.008 4.630 4.640 -0.002 0.000 0.213 182 D C 0.520 176.829 176.300 0.014 0.000 0.985 182 D CA 0.409 54.419 54.000 0.017 0.000 0.879 182 D CB 0.328 41.140 40.800 0.019 0.000 0.919 182 D HN 0.210 nan 8.370 nan 0.000 0.526 183 T N 3.574 118.141 114.554 0.022 0.000 2.744 183 T HA 0.285 4.633 4.350 -0.002 0.000 0.291 183 T C -2.324 172.381 174.700 0.008 0.000 0.957 183 T CA -1.476 60.635 62.100 0.017 0.000 1.002 183 T CB 1.809 70.693 68.868 0.026 0.000 0.919 183 T HN -0.052 nan 8.240 nan 0.000 0.468 184 P HA 0.029 nan 4.420 nan 0.000 0.264 184 P C 0.023 177.313 177.300 -0.017 0.000 1.173 184 P CA -0.031 63.057 63.100 -0.020 0.000 0.761 184 P CB 0.475 32.165 31.700 -0.017 0.000 0.794 185 I N 1.939 122.486 120.570 -0.038 0.000 2.588 185 I HA -0.009 4.160 4.170 -0.002 0.000 0.283 185 I C 1.086 177.182 176.117 -0.034 0.000 1.119 185 I CA 0.024 61.305 61.300 -0.032 0.000 1.419 185 I CB 0.077 38.045 38.000 -0.053 0.000 1.394 185 I HN 0.305 nan 8.210 nan 0.000 0.562 186 D N 7.513 127.909 120.400 -0.006 0.000 2.344 186 D HA 0.130 4.769 4.640 -0.002 0.000 0.253 186 D C 0.245 176.550 176.300 0.010 0.000 1.255 186 D CA 0.174 54.179 54.000 0.007 0.000 0.894 186 D CB 0.622 41.438 40.800 0.028 0.000 1.067 186 D HN 0.408 nan 8.370 nan 0.000 0.492 187 L N 2.809 124.026 121.223 -0.009 0.000 2.818 187 L HA 0.136 4.474 4.340 -0.002 0.000 0.243 187 L C 0.810 177.742 176.870 0.104 0.000 1.185 187 L CA -0.315 54.525 54.840 0.000 0.000 0.988 187 L CB -0.055 41.878 42.059 -0.210 0.000 1.292 187 L HN 0.287 nan 8.230 nan 0.000 0.519 188 S N -0.223 115.538 115.700 0.102 0.000 2.690 188 S HA 0.714 5.183 4.470 -0.002 0.000 0.291 188 S C -0.356 174.337 174.600 0.154 0.000 1.138 188 S CA -0.744 57.542 58.200 0.144 0.000 1.013 188 S CB 1.696 64.981 63.200 0.142 0.000 1.053 188 S HN 0.091 nan 8.310 nan 0.000 0.539 189 L N 0.954 122.293 121.223 0.193 0.000 2.375 189 L HA 0.508 4.847 4.340 -0.002 0.000 0.268 189 L C 0.155 177.197 176.870 0.287 0.000 1.058 189 L CA -1.077 53.874 54.840 0.184 0.000 0.803 189 L CB 0.707 42.797 42.059 0.052 0.000 1.212 189 L HN 0.659 nan 8.230 nan 0.000 0.451 190 K N 2.103 122.639 120.400 0.226 0.000 2.382 190 K HA 0.192 4.511 4.320 -0.002 0.000 0.275 190 K C -2.253 174.538 176.600 0.318 0.000 1.009 190 K CA -1.309 55.101 56.287 0.205 0.000 0.970 190 K CB -0.090 32.492 32.500 0.138 0.000 0.934 190 K HN 0.298 nan 8.250 nan 0.000 0.479 191 P HA -0.073 nan 4.420 nan 0.000 0.269 191 P C -0.692 176.708 177.300 0.166 0.000 1.217 191 P CA -0.165 62.965 63.100 0.051 0.000 0.783 191 P CB 0.441 32.064 31.700 -0.128 0.000 0.898 192 N N 0.951 119.777 118.700 0.210 0.000 2.441 192 N HA -0.038 4.701 4.740 -0.002 0.000 0.251 192 N C 0.085 175.650 175.510 0.092 0.000 1.242 192 N CA 0.312 53.466 53.050 0.173 0.000 0.898 192 N CB -0.362 38.235 38.487 0.184 0.000 1.100 192 N HN 0.511 nan 8.380 nan 0.000 0.443 193 D N 1.340 121.794 120.400 0.091 0.000 2.531 193 D HA -0.017 4.621 4.640 -0.002 0.000 0.239 193 D C -1.536 174.799 176.300 0.057 0.000 1.144 193 D CA -0.818 53.223 54.000 0.069 0.000 0.869 193 D CB 0.863 41.710 40.800 0.079 0.000 1.160 193 D HN 0.305 nan 8.370 nan 0.000 0.484 194 P HA -0.070 nan 4.420 nan 0.000 0.218 194 P C 0.948 178.266 177.300 0.030 0.000 1.152 194 P CA 0.586 63.700 63.100 0.025 0.000 0.826 194 P CB 0.171 31.878 31.700 0.012 0.000 0.790 195 E N 0.026 120.249 120.200 0.037 0.000 2.023 195 E HA -0.213 4.135 4.350 -0.002 0.000 0.196 195 E C 1.991 178.627 176.600 0.059 0.000 1.003 195 E CA 1.502 57.928 56.400 0.045 0.000 0.809 195 E CB -0.596 29.133 29.700 0.049 0.000 0.755 195 E HN 0.047 nan 8.360 nan 0.000 0.449 196 A N 0.939 123.808 122.820 0.082 0.000 1.902 196 A HA -0.249 4.069 4.320 -0.002 0.000 0.217 196 A C 2.100 179.714 177.584 0.050 0.000 1.181 196 A CA 1.748 53.859 52.037 0.122 0.000 0.623 196 A CB -0.679 18.421 19.000 0.167 0.000 0.818 196 A HN 0.465 nan 8.150 nan 0.000 0.443 197 E N -0.384 119.841 120.200 0.042 0.000 2.085 197 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 197 E C 1.985 178.571 176.600 -0.023 0.000 0.994 197 E CA 1.302 57.710 56.400 0.013 0.000 0.801 197 E CB -0.154 29.574 29.700 0.047 0.000 0.743 197 E HN 0.621 nan 8.360 nan 0.000 0.453 198 E N 0.422 120.619 120.200 -0.006 0.000 2.058 198 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 198 E C 2.006 178.584 176.600 -0.036 0.000 0.997 198 E CA 1.463 57.857 56.400 -0.011 0.000 0.801 198 E CB -0.103 29.601 29.700 0.007 0.000 0.746 198 E HN 0.429 nan 8.360 nan 0.000 0.450 199 E N 0.254 120.430 120.200 -0.039 0.000 2.106 199 E HA -0.139 4.209 4.350 -0.002 0.000 0.192 199 E C 2.135 178.599 176.600 -0.228 0.000 0.984 199 E CA 1.127 57.495 56.400 -0.054 0.000 0.806 199 E CB 0.135 29.873 29.700 0.062 0.000 0.750 199 E HN 0.012 nan 8.360 nan 0.000 0.458 200 V N 1.424 121.091 119.914 -0.412 0.000 2.295 200 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 200 V C 2.423 178.384 176.094 -0.222 0.000 1.049 200 V CA 1.376 63.347 62.300 -0.549 0.000 1.024 200 V CB -0.431 31.086 31.823 -0.510 0.000 0.648 200 V HN 0.389 nan 8.190 nan 0.000 0.447 201 I N -0.247 120.261 120.570 -0.103 0.000 2.202 201 I HA -0.127 4.041 4.170 -0.002 0.000 0.242 201 I C 2.634 178.738 176.117 -0.021 0.000 1.091 201 I CA 1.366 62.652 61.300 -0.023 0.000 1.368 201 I CB -1.357 36.642 38.000 -0.002 0.000 1.058 201 I HN 0.335 nan 8.210 nan 0.000 0.410 202 E N 0.907 121.088 120.200 -0.030 0.000 2.085 202 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 202 E C 1.966 178.559 176.600 -0.012 0.000 0.994 202 E CA 0.924 57.317 56.400 -0.012 0.000 0.801 202 E CB -0.457 29.239 29.700 -0.006 0.000 0.743 202 E HN 0.507 nan 8.360 nan 0.000 0.453 203 N N 0.335 119.013 118.700 -0.036 0.000 2.058 203 N HA -0.127 4.612 4.740 -0.002 0.000 0.191 203 N C 2.082 177.582 175.510 -0.016 0.000 1.037 203 N CA 1.362 54.398 53.050 -0.023 0.000 0.848 203 N CB -0.248 38.215 38.487 -0.041 0.000 1.021 203 N HN -0.000 nan 8.380 nan 0.000 0.422 204 V N 2.551 122.447 119.914 -0.030 0.000 2.252 204 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 204 V C 2.542 178.659 176.094 0.038 0.000 1.056 204 V CA 1.466 63.774 62.300 0.013 0.000 1.022 204 V CB -0.681 31.180 31.823 0.064 0.000 0.641 204 V HN 0.253 nan 8.190 nan 0.000 0.445 205 L N -0.513 120.731 121.223 0.035 0.000 2.042 205 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 205 L C 2.661 179.552 176.870 0.036 0.000 1.076 205 L CA 1.904 56.769 54.840 0.040 0.000 0.749 205 L CB -0.665 41.412 42.059 0.029 0.000 0.893 205 L HN 0.351 nan 8.230 nan 0.000 0.432 206 Q N 0.330 120.145 119.800 0.024 0.000 2.124 206 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 206 Q C 2.130 178.140 176.000 0.016 0.000 0.977 206 Q CA 1.644 57.460 55.803 0.021 0.000 0.850 206 Q CB -0.262 28.486 28.738 0.017 0.000 0.901 206 Q HN 0.468 nan 8.270 nan 0.000 0.429 207 L N -0.612 120.618 121.223 0.011 0.000 2.056 207 L HA -0.133 4.205 4.340 -0.002 0.000 0.207 207 L C 2.303 179.168 176.870 -0.008 0.000 1.078 207 L CA 0.958 55.795 54.840 -0.004 0.000 0.749 207 L CB -0.448 41.603 42.059 -0.014 0.000 0.901 207 L HN 0.251 nan 8.230 nan 0.000 0.433 208 I N 0.032 120.616 120.570 0.023 0.000 2.248 208 I HA -0.341 3.827 4.170 -0.002 0.000 0.248 208 I C 2.435 178.577 176.117 0.041 0.000 1.107 208 I CA 1.506 62.834 61.300 0.047 0.000 1.373 208 I CB -0.256 37.831 38.000 0.145 0.000 1.055 208 I HN 0.238 nan 8.210 nan 0.000 0.418 209 K N 0.442 120.868 120.400 0.044 0.000 2.288 209 K HA -0.110 4.209 4.320 -0.002 0.000 0.201 209 K C 1.186 177.803 176.600 0.029 0.000 1.048 209 K CA 0.937 57.252 56.287 0.047 0.000 0.956 209 K CB -0.081 32.444 32.500 0.041 0.000 0.746 209 K HN 0.430 nan 8.250 nan 0.000 0.461 210 E N 0.296 120.501 120.200 0.009 0.000 2.419 210 E HA 0.138 4.487 4.350 -0.002 0.000 0.190 210 E C -0.575 176.012 176.600 -0.021 0.000 1.040 210 E CA -0.367 56.032 56.400 -0.002 0.000 0.900 210 E CB 0.828 30.524 29.700 -0.005 0.000 1.054 210 E HN 0.146 nan 8.360 nan 0.000 0.462 211 A N 1.029 123.829 122.820 -0.034 0.000 2.343 211 A HA 0.330 4.648 4.320 -0.002 0.000 0.308 211 A C 0.539 178.095 177.584 -0.047 0.000 1.092 211 A CA -0.686 51.302 52.037 -0.082 0.000 0.751 211 A CB 1.135 20.033 19.000 -0.171 0.000 1.203 211 A HN -0.076 nan 8.150 nan 0.000 0.452 212 K N 0.794 121.183 120.400 -0.019 0.000 2.166 212 K HA 0.019 4.338 4.320 -0.002 0.000 0.201 212 K C 0.085 176.741 176.600 0.092 0.000 1.052 212 K CA 0.781 57.101 56.287 0.055 0.000 0.969 212 K CB 0.276 32.788 32.500 0.021 0.000 0.761 212 K HN 0.633 nan 8.250 nan 0.000 0.459 213 N N 0.978 119.656 118.700 -0.036 0.000 2.696 213 N HA 0.139 4.878 4.740 -0.002 0.000 0.308 213 N C -2.878 172.486 175.510 -0.243 0.000 1.915 213 N CA -2.040 50.971 53.050 -0.064 0.000 0.906 213 N CB 0.757 39.217 38.487 -0.045 0.000 1.284 213 N HN -0.087 nan 8.380 nan 0.000 0.488 214 P HA 0.156 nan 4.420 nan 0.000 0.275 214 P C -0.403 176.589 177.300 -0.513 0.000 1.228 214 P CA -0.278 62.422 63.100 -0.667 0.000 0.786 214 P CB 1.428 32.342 31.700 -1.311 0.000 0.927 215 V N 0.476 120.226 119.914 -0.273 0.000 3.001 215 V HA 0.633 4.752 4.120 -0.002 0.000 0.314 215 V C -0.329 175.782 176.094 0.030 0.000 1.099 215 V CA -1.171 61.103 62.300 -0.042 0.000 0.989 215 V CB 2.017 33.823 31.823 -0.029 0.000 1.040 215 V HN 0.309 nan 8.190 nan 0.000 0.434 216 I N 2.847 123.502 120.570 0.142 0.000 2.441 216 I HA 0.582 4.751 4.170 -0.002 0.000 0.295 216 I C -1.051 175.146 176.117 0.134 0.000 0.994 216 I CA -0.710 60.663 61.300 0.121 0.000 1.144 216 I CB 1.893 39.957 38.000 0.106 0.000 1.314 216 I HN 0.581 nan 8.210 nan 0.000 0.445 217 L N 6.603 127.886 121.223 0.099 0.000 2.406 217 L HA 0.695 5.034 4.340 -0.002 0.000 0.270 217 L C -0.420 176.522 176.870 0.120 0.000 0.982 217 L CA -0.241 54.677 54.840 0.130 0.000 0.843 217 L CB 1.362 43.476 42.059 0.093 0.000 1.225 217 L HN 0.640 nan 8.230 nan 0.000 0.412 218 A N 3.532 126.424 122.820 0.120 0.000 2.320 218 A HA 0.637 4.955 4.320 -0.002 0.000 0.287 218 A C -0.526 177.114 177.584 0.092 0.000 1.181 218 A CA -0.319 51.768 52.037 0.084 0.000 0.831 218 A CB 0.313 19.353 19.000 0.066 0.000 1.102 218 A HN 0.756 nan 8.150 nan 0.000 0.513 219 D N 1.263 121.702 120.400 0.065 0.000 2.727 219 D HA 0.621 5.260 4.640 -0.002 0.000 0.264 219 D C 1.404 177.713 176.300 0.015 0.000 1.101 219 D CA 0.209 54.247 54.000 0.062 0.000 1.122 219 D CB 1.792 42.648 40.800 0.093 0.000 1.390 219 D HN 0.395 nan 8.370 nan 0.000 0.606 220 A N -0.149 122.671 122.820 -0.001 0.000 1.927 220 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 220 A C 2.242 179.794 177.584 -0.053 0.000 1.185 220 A CA 2.013 54.025 52.037 -0.041 0.000 0.639 220 A CB -0.981 17.981 19.000 -0.063 0.000 0.820 220 A HN 0.621 nan 8.150 nan 0.000 0.451 221 C N -2.068 117.214 119.300 -0.031 0.000 2.539 221 C HA 0.014 4.473 4.460 -0.002 0.000 0.268 221 C C 2.750 177.767 174.990 0.046 0.000 1.395 221 C CA -0.079 58.959 59.018 0.033 0.000 1.757 221 C CB -2.040 25.759 27.740 0.097 0.000 1.851 221 C HN 0.802 nan 8.230 nan 0.000 0.545 222 C N 0.396 119.697 119.300 0.001 0.000 2.413 222 C HA -0.113 4.345 4.460 -0.002 0.000 0.277 222 C C 3.103 178.090 174.990 -0.005 0.000 1.265 222 C CA 2.140 61.154 59.018 -0.007 0.000 1.752 222 C CB -1.271 26.462 27.740 -0.012 0.000 1.998 222 C HN 0.664 nan 8.230 nan 0.000 0.489 223 S N -0.284 115.407 115.700 -0.016 0.000 2.341 223 S HA -0.010 4.458 4.470 -0.002 0.000 0.216 223 S C 2.161 176.742 174.600 -0.032 0.000 1.034 223 S CA 0.604 58.797 58.200 -0.011 0.000 0.964 223 S CB -0.355 62.822 63.200 -0.039 0.000 0.882 223 S HN 0.621 nan 8.310 nan 0.000 0.469 224 R N 0.538 120.980 120.500 -0.098 0.000 2.127 224 R HA -0.045 4.294 4.340 -0.002 0.000 0.238 224 R C 0.757 176.780 176.300 -0.461 0.000 1.134 224 R CA 1.470 57.418 56.100 -0.253 0.000 0.975 224 R CB -1.157 28.952 30.300 -0.318 0.000 0.865 224 R HN 0.639 nan 8.270 nan 0.000 0.447 225 H N -0.683 118.372 119.070 -0.025 0.000 2.512 225 H HA 0.115 4.670 4.556 -0.002 0.000 0.276 225 H C -0.694 174.599 175.328 -0.058 0.000 1.126 225 H CA -0.236 55.788 56.048 -0.040 0.000 1.060 225 H CB 0.361 30.108 29.762 -0.024 0.000 1.646 225 H HN 0.025 nan 8.280 nan 0.000 0.571 226 D N 0.650 121.050 120.400 -0.000 0.000 2.737 226 D HA -0.178 4.460 4.640 -0.002 0.000 0.243 226 D C 0.241 176.533 176.300 -0.013 0.000 1.109 226 D CA 0.782 54.776 54.000 -0.011 0.000 0.702 226 D CB -1.102 39.681 40.800 -0.028 0.000 1.068 226 D HN 0.500 nan 8.370 nan 0.000 0.432 227 A N 0.534 123.345 122.820 -0.016 0.000 2.603 227 A HA 0.256 4.575 4.320 -0.002 0.000 0.277 227 A C 1.740 179.299 177.584 -0.042 0.000 1.158 227 A CA 0.243 52.255 52.037 -0.043 0.000 0.962 227 A CB 0.338 19.300 19.000 -0.065 0.000 1.189 227 A HN 0.242 nan 8.150 nan 0.000 0.552 228 K N 0.411 120.801 120.400 -0.018 0.000 2.074 228 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 228 K C 2.172 178.759 176.600 -0.023 0.000 1.048 228 K CA 1.611 57.891 56.287 -0.013 0.000 0.926 228 K CB -0.219 32.289 32.500 0.013 0.000 0.713 228 K HN 0.444 nan 8.250 nan 0.000 0.444 229 A N 1.365 124.174 122.820 -0.018 0.000 1.898 229 A HA -0.186 4.132 4.320 -0.002 0.000 0.216 229 A C 1.920 179.481 177.584 -0.039 0.000 1.181 229 A CA 1.570 53.596 52.037 -0.019 0.000 0.620 229 A CB -0.346 18.649 19.000 -0.007 0.000 0.819 229 A HN 0.196 nan 8.150 nan 0.000 0.442 230 E N -0.301 119.866 120.200 -0.054 0.000 2.051 230 E HA -0.098 4.250 4.350 -0.002 0.000 0.192 230 E C 2.142 178.674 176.600 -0.114 0.000 0.991 230 E CA 1.880 58.227 56.400 -0.087 0.000 0.799 230 E CB -0.637 28.995 29.700 -0.112 0.000 0.748 230 E HN 0.593 nan 8.360 nan 0.000 0.449 231 T N 0.925 115.413 114.554 -0.109 0.000 2.708 231 T HA -0.213 4.136 4.350 -0.002 0.000 0.266 231 T C 1.812 176.452 174.700 -0.100 0.000 1.037 231 T CA 1.688 63.722 62.100 -0.111 0.000 1.146 231 T CB -0.301 68.519 68.868 -0.080 0.000 0.865 231 T HN 0.203 nan 8.240 nan 0.000 0.435 232 K N 1.428 121.782 120.400 -0.078 0.000 2.015 232 K HA -0.255 4.064 4.320 -0.002 0.000 0.216 232 K C 2.244 178.796 176.600 -0.080 0.000 1.052 232 K CA 1.936 58.178 56.287 -0.076 0.000 0.937 232 K CB -0.194 32.286 32.500 -0.035 0.000 0.719 232 K HN 0.036 nan 8.250 nan 0.000 0.446 233 K N 0.317 120.676 120.400 -0.068 0.000 2.147 233 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 233 K C 1.969 178.508 176.600 -0.102 0.000 1.049 233 K CA 1.157 57.404 56.287 -0.067 0.000 0.936 233 K CB -0.333 32.134 32.500 -0.055 0.000 0.722 233 K HN 0.298 nan 8.250 nan 0.000 0.446 234 L N 0.352 121.496 121.223 -0.131 0.000 2.056 234 L HA -0.041 4.297 4.340 -0.002 0.000 0.207 234 L C 1.772 178.515 176.870 -0.212 0.000 1.078 234 L CA 1.551 56.288 54.840 -0.172 0.000 0.749 234 L CB -0.202 41.754 42.059 -0.172 0.000 0.901 234 L HN 0.206 nan 8.230 nan 0.000 0.433 235 I N -0.629 119.830 120.570 -0.185 0.000 2.163 235 I HA -0.251 3.917 4.170 -0.002 0.000 0.240 235 I C 2.082 178.099 176.117 -0.166 0.000 1.081 235 I CA 1.220 62.392 61.300 -0.214 0.000 1.353 235 I CB -0.579 37.253 38.000 -0.280 0.000 1.054 235 I HN 0.229 nan 8.210 nan 0.000 0.407 236 D N 0.962 121.310 120.400 -0.088 0.000 2.133 236 D HA -0.196 4.443 4.640 -0.002 0.000 0.192 236 D C 2.228 178.505 176.300 -0.040 0.000 1.001 236 D CA 1.528 55.543 54.000 0.026 0.000 0.844 236 D CB -0.298 40.529 40.800 0.044 0.000 0.944 236 D HN 0.303 nan 8.370 nan 0.000 0.447 237 L N 0.212 121.371 121.223 -0.106 0.000 2.341 237 L HA -0.030 4.309 4.340 -0.002 0.000 0.214 237 L C 2.347 179.095 176.870 -0.204 0.000 1.115 237 L CA 1.204 55.972 54.840 -0.121 0.000 0.820 237 L CB -0.217 41.774 42.059 -0.113 0.000 0.944 237 L HN 0.171 nan 8.230 nan 0.000 0.452 238 T N -5.547 108.778 114.554 -0.381 0.000 3.034 238 T HA -0.012 4.336 4.350 -0.002 0.000 0.248 238 T C 1.007 175.420 174.700 -0.478 0.000 1.040 238 T CA -0.185 61.455 62.100 -0.766 0.000 1.107 238 T CB 0.246 68.043 68.868 -1.785 0.000 0.932 238 T HN 0.173 nan 8.240 nan 0.000 0.474 239 Q N 0.688 120.356 119.800 -0.219 0.000 2.480 239 Q HA -0.128 4.211 4.340 -0.002 0.000 0.265 239 Q C -0.970 175.173 176.000 0.239 0.000 1.072 239 Q CA 0.455 56.299 55.803 0.068 0.000 1.018 239 Q CB -2.434 26.421 28.738 0.195 0.000 1.433 239 Q HN 0.565 nan 8.270 nan 0.000 0.513 240 F N 0.729 120.649 119.950 -0.049 0.000 2.410 240 F HA 0.325 4.850 4.527 -0.002 0.000 0.334 240 F C -1.322 174.455 175.800 -0.038 0.000 1.134 240 F CA -2.785 55.143 58.000 -0.119 0.000 1.227 240 F CB -0.578 38.292 39.000 -0.218 0.000 1.194 240 F HN -0.151 nan 8.300 nan 0.000 0.571 241 P HA 0.216 nan 4.420 nan 0.000 0.265 241 P C -1.142 176.134 177.300 -0.040 0.000 1.193 241 P CA 0.007 63.124 63.100 0.029 0.000 0.765 241 P CB 0.443 32.230 31.700 0.144 0.000 0.823 242 A N 3.408 126.018 122.820 -0.350 0.000 2.330 242 A HA 0.736 5.055 4.320 -0.002 0.000 0.313 242 A C -1.135 176.068 177.584 -0.635 0.000 1.124 242 A CA -0.380 51.511 52.037 -0.244 0.000 0.774 242 A CB 0.348 19.275 19.000 -0.122 0.000 1.198 242 A HN 0.338 nan 8.150 nan 0.000 0.465 243 F N 0.997 120.880 119.950 -0.112 0.000 2.579 243 F HA 0.729 5.255 4.527 -0.002 0.000 0.324 243 F C 0.193 176.019 175.800 0.044 0.000 1.058 243 F CA -0.931 56.982 58.000 -0.144 0.000 0.944 243 F CB 2.211 41.121 39.000 -0.150 0.000 1.245 243 F HN 0.402 nan 8.300 nan 0.000 0.477 244 V N 0.790 120.872 119.914 0.280 0.000 2.823 244 V HA 0.621 4.739 4.120 -0.002 0.000 0.312 244 V C -0.349 175.867 176.094 0.204 0.000 1.072 244 V CA -0.507 61.939 62.300 0.242 0.000 0.937 244 V CB 2.386 34.371 31.823 0.270 0.000 1.013 244 V HN 0.949 nan 8.190 nan 0.000 0.430 245 T N 3.169 117.814 114.554 0.152 0.000 2.788 245 T HA 0.405 4.754 4.350 -0.002 0.000 0.280 245 T C -1.931 172.781 174.700 0.020 0.000 0.984 245 T CA -1.253 60.913 62.100 0.110 0.000 0.972 245 T CB 1.122 70.063 68.868 0.122 0.000 1.039 245 T HN 0.487 nan 8.240 nan 0.000 0.530 246 P HA -0.091 nan 4.420 nan 0.000 0.215 246 P C 1.758 178.997 177.300 -0.102 0.000 1.157 246 P CA 1.266 64.293 63.100 -0.120 0.000 0.874 246 P CB -0.036 31.556 31.700 -0.179 0.000 0.790 247 M N -1.406 118.155 119.600 -0.065 0.000 2.394 247 M HA 0.014 4.493 4.480 -0.002 0.000 0.264 247 M C 1.707 177.981 176.300 -0.043 0.000 1.073 247 M CA 1.692 56.962 55.300 -0.050 0.000 1.111 247 M CB -0.476 32.105 32.600 -0.031 0.000 1.401 247 M HN -0.083 nan 8.290 nan 0.000 0.448 248 G N -0.110 108.676 108.800 -0.023 0.000 2.880 248 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.209 248 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.209 248 G C 0.501 175.381 174.900 -0.034 0.000 1.157 248 G CA -0.313 44.777 45.100 -0.017 0.000 0.779 248 G HN 0.327 nan 8.290 nan 0.000 0.539 249 K N 0.499 120.866 120.400 -0.055 0.000 2.451 249 K HA 0.345 4.664 4.320 -0.002 0.000 0.280 249 K C 1.342 177.931 176.600 -0.019 0.000 1.020 249 K CA 0.866 57.101 56.287 -0.086 0.000 1.008 249 K CB 0.097 32.473 32.500 -0.208 0.000 0.917 249 K HN 0.230 nan 8.250 nan 0.000 0.478 250 G N 1.771 110.590 108.800 0.030 0.000 2.254 250 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.225 250 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.225 250 G C 0.741 175.635 174.900 -0.011 0.000 1.003 250 G CA 0.489 45.657 45.100 0.114 0.000 0.622 250 G HN 0.743 nan 8.290 nan 0.000 0.507 251 S N 0.113 115.794 115.700 -0.033 0.000 2.527 251 S HA 0.492 4.961 4.470 -0.002 0.000 0.222 251 S C 1.052 175.648 174.600 -0.006 0.000 0.985 251 S CA 0.779 58.965 58.200 -0.023 0.000 0.921 251 S CB -0.270 62.916 63.200 -0.022 0.000 0.772 251 S HN 1.617 nan 8.310 nan 0.000 0.529 252 I N -1.760 118.804 120.570 -0.010 0.000 2.730 252 I HA 0.587 4.756 4.170 -0.002 0.000 0.298 252 I C -1.704 174.351 176.117 -0.104 0.000 1.089 252 I CA -1.089 60.198 61.300 -0.021 0.000 1.041 252 I CB 1.610 39.631 38.000 0.036 0.000 1.235 252 I HN -0.300 nan 8.210 nan 0.000 0.423 253 D N 4.697 125.048 120.400 -0.081 0.000 2.371 253 D HA 0.091 4.729 4.640 -0.002 0.000 0.256 253 D C 0.553 176.696 176.300 -0.261 0.000 1.193 253 D CA 0.278 54.214 54.000 -0.106 0.000 0.881 253 D CB 1.385 42.189 40.800 0.006 0.000 1.143 253 D HN 0.614 nan 8.370 nan 0.000 0.473 254 E N 1.403 121.317 120.200 -0.476 0.000 2.489 254 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 254 E C 0.792 177.260 176.600 -0.220 0.000 1.057 254 E CA 0.315 56.164 56.400 -0.919 0.000 0.866 254 E CB 0.509 29.676 29.700 -0.889 0.000 0.916 254 E HN 0.219 nan 8.360 nan 0.000 0.500 255 K N 0.370 120.704 120.400 -0.111 0.000 2.358 255 K HA 0.059 4.378 4.320 -0.002 0.000 0.200 255 K C 0.416 177.070 176.600 0.090 0.000 1.030 255 K CA -0.136 56.156 56.287 0.007 0.000 1.097 255 K CB 0.334 32.786 32.500 -0.079 0.000 0.862 255 K HN 0.153 nan 8.250 nan 0.000 0.534 256 H N 3.256 122.347 119.070 0.034 0.000 3.034 256 H HA -0.002 4.553 4.556 -0.002 0.000 0.324 256 H C -1.698 173.698 175.328 0.113 0.000 1.015 256 H CA -0.899 55.189 56.048 0.067 0.000 1.429 256 H CB 1.295 31.097 29.762 0.067 0.000 1.429 256 H HN -0.154 nan 8.280 nan 0.000 0.585 257 P HA -0.134 nan 4.420 nan 0.000 0.218 257 P C 1.068 178.479 177.300 0.184 0.000 1.146 257 P CA 1.161 64.311 63.100 0.084 0.000 0.813 257 P CB 0.366 32.054 31.700 -0.021 0.000 0.778 258 R N -2.007 118.717 120.500 0.374 0.000 2.334 258 R HA 0.174 4.513 4.340 -0.002 0.000 0.216 258 R C 0.491 176.821 176.300 0.050 0.000 0.905 258 R CA -0.469 55.754 56.100 0.205 0.000 1.064 258 R CB -1.078 29.352 30.300 0.216 0.000 1.046 258 R HN 0.268 nan 8.270 nan 0.000 0.508 259 F N 1.067 121.022 119.950 0.009 0.000 2.541 259 F HA 0.209 4.734 4.527 -0.002 0.000 0.378 259 F C 1.357 177.011 175.800 -0.243 0.000 1.068 259 F CA -0.070 57.854 58.000 -0.128 0.000 1.199 259 F CB 0.950 39.944 39.000 -0.010 0.000 1.091 259 F HN 0.041 nan 8.300 nan 0.000 0.555 260 G N 3.240 111.186 108.800 -1.424 0.000 2.662 260 G HA2 0.445 4.404 3.960 -0.002 0.000 0.212 260 G HA3 0.445 4.404 3.960 -0.002 0.000 0.212 260 G C 0.488 174.763 174.900 -1.042 0.000 1.141 260 G CA 0.366 44.666 45.100 -1.333 0.000 0.797 260 G HN 1.368 nan 8.290 nan 0.000 0.531 261 G N -1.552 106.267 108.800 -1.636 0.000 2.347 261 G HA2 0.197 4.155 3.960 -0.002 0.000 0.341 261 G HA3 0.197 4.155 3.960 -0.002 0.000 0.341 261 G C -1.297 173.520 174.900 -0.139 0.000 1.287 261 G CA -0.402 44.356 45.100 -0.570 0.000 0.984 261 G HN 0.591 nan 8.290 nan 0.000 0.526 262 V N 1.195 121.177 119.914 0.112 0.000 2.368 262 V HA 0.447 4.565 4.120 -0.002 0.000 0.266 262 V C -0.168 176.021 176.094 0.157 0.000 1.045 262 V CA -0.355 62.030 62.300 0.143 0.000 0.899 262 V CB 0.759 32.611 31.823 0.047 0.000 1.006 262 V HN 0.756 nan 8.190 nan 0.000 0.470 263 Y N 5.475 125.808 120.300 0.055 0.000 2.326 263 Y HA 0.542 5.091 4.550 -0.002 0.000 0.337 263 Y C 0.272 176.168 175.900 -0.007 0.000 1.023 263 Y CA -0.698 57.382 58.100 -0.033 0.000 1.143 263 Y CB 1.543 39.917 38.460 -0.143 0.000 1.183 263 Y HN 0.357 nan 8.280 nan 0.000 0.485 264 V N 6.267 125.834 119.914 -0.578 0.000 2.864 264 V HA 0.413 4.531 4.120 -0.002 0.000 0.378 264 V C 0.796 176.598 176.094 -0.486 0.000 1.346 264 V CA -0.132 61.929 62.300 -0.398 0.000 1.328 264 V CB -0.335 31.380 31.823 -0.180 0.000 1.361 264 V HN 1.261 nan 8.190 nan 0.000 0.641 265 G N 2.510 110.734 108.800 -0.960 0.000 2.550 265 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.277 265 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.277 265 G C 1.101 175.858 174.900 -0.239 0.000 1.190 265 G CA 1.040 45.893 45.100 -0.411 0.000 0.971 265 G HN 1.113 nan 8.290 nan 0.000 0.559 266 T N -0.205 114.292 114.554 -0.096 0.000 3.051 266 T HA 0.222 4.571 4.350 -0.002 0.000 0.269 266 T C 2.173 176.838 174.700 -0.058 0.000 1.127 266 T CA 1.658 63.727 62.100 -0.052 0.000 1.107 266 T CB -0.134 68.721 68.868 -0.022 0.000 0.898 266 T HN 0.621 nan 8.240 nan 0.000 0.517 267 L N 1.504 122.677 121.223 -0.085 0.000 2.612 267 L HA 0.238 4.577 4.340 -0.002 0.000 0.230 267 L C 0.681 177.511 176.870 -0.067 0.000 1.140 267 L CA -0.374 54.430 54.840 -0.059 0.000 0.896 267 L CB -0.473 41.564 42.059 -0.035 0.000 1.065 267 L HN 0.186 nan 8.230 nan 0.000 0.447 268 S N 0.367 116.014 115.700 -0.088 0.000 2.593 268 S HA 0.127 4.596 4.470 -0.002 0.000 0.269 268 S C 0.696 175.291 174.600 -0.009 0.000 1.334 268 S CA -0.551 57.622 58.200 -0.045 0.000 1.015 268 S CB 1.224 64.424 63.200 -0.001 0.000 0.912 268 S HN 0.430 nan 8.310 nan 0.000 0.541 269 S N 1.814 117.518 115.700 0.008 0.000 2.559 269 S HA 0.070 4.539 4.470 -0.002 0.000 0.282 269 S C -1.946 172.664 174.600 0.017 0.000 1.336 269 S CA -0.744 57.463 58.200 0.011 0.000 1.037 269 S CB -0.043 63.166 63.200 0.015 0.000 0.853 269 S HN 0.404 nan 8.310 nan 0.000 0.523 270 P HA -0.027 nan 4.420 nan 0.000 0.218 270 P C 1.387 178.695 177.300 0.013 0.000 1.148 270 P CA 1.800 64.906 63.100 0.011 0.000 0.822 270 P CB -0.195 31.509 31.700 0.006 0.000 0.784 271 A N -1.004 121.827 122.820 0.018 0.000 1.970 271 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 271 A C 2.259 179.865 177.584 0.037 0.000 1.170 271 A CA 1.112 53.162 52.037 0.022 0.000 0.645 271 A CB -1.389 17.625 19.000 0.023 0.000 0.816 271 A HN 0.013 nan 8.150 nan 0.000 0.447 272 V N 0.268 120.215 119.914 0.055 0.000 2.270 272 V HA -0.239 3.879 4.120 -0.002 0.000 0.245 272 V C 2.480 178.567 176.094 -0.012 0.000 1.043 272 V CA 2.234 64.584 62.300 0.084 0.000 1.014 272 V CB -0.622 31.285 31.823 0.140 0.000 0.645 272 V HN 0.630 nan 8.190 nan 0.000 0.447 273 K N -0.056 120.373 120.400 0.050 0.000 2.089 273 K HA -0.323 3.996 4.320 -0.002 0.000 0.210 273 K C 2.178 178.754 176.600 -0.039 0.000 1.048 273 K CA 2.370 58.699 56.287 0.070 0.000 0.926 273 K CB -0.101 32.434 32.500 0.059 0.000 0.714 273 K HN 0.477 nan 8.250 nan 0.000 0.448 274 E N 0.197 120.372 120.200 -0.042 0.000 2.072 274 E HA -0.066 4.282 4.350 -0.002 0.000 0.190 274 E C 1.597 178.137 176.600 -0.100 0.000 0.982 274 E CA 1.414 57.783 56.400 -0.052 0.000 0.803 274 E CB -0.213 29.475 29.700 -0.021 0.000 0.755 274 E HN 0.352 nan 8.360 nan 0.000 0.453 275 A N 0.063 122.813 122.820 -0.117 0.000 1.972 275 A HA -0.097 4.221 4.320 -0.002 0.000 0.219 275 A C 2.382 179.747 177.584 -0.365 0.000 1.169 275 A CA 1.656 53.614 52.037 -0.131 0.000 0.635 275 A CB -0.450 18.584 19.000 0.058 0.000 0.810 275 A HN 0.213 nan 8.150 nan 0.000 0.446 276 V N -0.341 119.209 119.914 -0.607 0.000 2.426 276 V HA -0.113 4.006 4.120 -0.002 0.000 0.242 276 V C 2.036 177.859 176.094 -0.451 0.000 1.036 276 V CA 1.701 63.501 62.300 -0.833 0.000 1.044 276 V CB -0.628 30.338 31.823 -1.428 0.000 0.688 276 V HN 0.612 nan 8.190 nan 0.000 0.462 277 E N 0.844 120.877 120.200 -0.279 0.000 2.481 277 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 277 E C 1.972 178.528 176.600 -0.073 0.000 1.047 277 E CA 0.973 57.322 56.400 -0.086 0.000 0.867 277 E CB -0.016 29.671 29.700 -0.022 0.000 0.858 277 E HN 0.697 nan 8.360 nan 0.000 0.513 278 S N 0.399 116.032 115.700 -0.112 0.000 2.548 278 S HA 0.230 4.699 4.470 -0.002 0.000 0.215 278 S C 1.104 175.644 174.600 -0.101 0.000 0.976 278 S CA -0.197 57.954 58.200 -0.082 0.000 0.908 278 S CB 0.170 63.332 63.200 -0.062 0.000 0.781 278 S HN 0.182 nan 8.310 nan 0.000 0.519 279 A N 2.983 125.709 122.820 -0.157 0.000 2.584 279 A HA 0.206 4.524 4.320 -0.002 0.000 0.239 279 A C 0.958 178.447 177.584 -0.158 0.000 1.043 279 A CA 0.380 52.307 52.037 -0.184 0.000 0.756 279 A CB 0.005 18.840 19.000 -0.274 0.000 0.963 279 A HN 0.594 nan 8.150 nan 0.000 0.511 280 D N 0.813 121.127 120.400 -0.144 0.000 2.328 280 D HA 0.278 4.917 4.640 -0.002 0.000 0.221 280 D C -0.149 176.059 176.300 -0.154 0.000 1.072 280 D CA 0.046 53.973 54.000 -0.122 0.000 0.850 280 D CB -0.040 40.708 40.800 -0.086 0.000 0.922 280 D HN 0.304 nan 8.370 nan 0.000 0.516 281 L N -0.142 120.954 121.223 -0.212 0.000 2.565 281 L HA 0.433 4.772 4.340 -0.002 0.000 0.261 281 L C -1.982 174.725 176.870 -0.273 0.000 0.932 281 L CA -0.785 53.921 54.840 -0.223 0.000 0.878 281 L CB 2.374 44.304 42.059 -0.214 0.000 1.333 281 L HN -0.192 nan 8.230 nan 0.000 0.409 282 V N 5.902 125.647 119.914 -0.283 0.000 2.407 282 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 282 V C -0.231 175.770 176.094 -0.155 0.000 1.018 282 V CA -0.467 61.650 62.300 -0.305 0.000 0.842 282 V CB 1.635 33.109 31.823 -0.582 0.000 0.996 282 V HN 0.611 nan 8.190 nan 0.000 0.426 283 L N 4.241 125.436 121.223 -0.046 0.000 2.288 283 L HA 0.423 4.762 4.340 -0.002 0.000 0.283 283 L C 0.573 177.508 176.870 0.108 0.000 1.072 283 L CA 0.144 55.038 54.840 0.089 0.000 0.862 283 L CB 1.238 43.415 42.059 0.197 0.000 1.245 283 L HN 0.685 nan 8.230 nan 0.000 0.432 284 S N 3.303 119.055 115.700 0.086 0.000 2.475 284 S HA 0.481 4.950 4.470 -0.002 0.000 0.281 284 S C -0.303 174.376 174.600 0.132 0.000 1.198 284 S CA -0.579 57.676 58.200 0.091 0.000 1.063 284 S CB 1.013 64.261 63.200 0.080 0.000 0.972 284 S HN 0.282 nan 8.310 nan 0.000 0.486 285 V N 5.050 125.020 119.914 0.095 0.000 2.328 285 V HA 0.618 4.737 4.120 -0.002 0.000 0.278 285 V C 1.160 177.224 176.094 -0.050 0.000 1.021 285 V CA 0.007 62.334 62.300 0.046 0.000 0.838 285 V CB 0.196 32.022 31.823 0.004 0.000 0.999 285 V HN 1.313 nan 8.190 nan 0.000 0.447 286 G N 4.223 112.907 108.800 -0.194 0.000 2.272 286 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.280 286 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.280 286 G C 0.439 175.279 174.900 -0.100 0.000 1.067 286 G CA 0.077 45.056 45.100 -0.201 0.000 0.902 286 G HN 1.585 nan 8.290 nan 0.000 0.500 287 A N -0.650 122.104 122.820 -0.111 0.000 2.587 287 A HA 0.475 4.794 4.320 -0.002 0.000 0.233 287 A C 0.587 178.273 177.584 0.171 0.000 1.049 287 A CA 1.186 53.286 52.037 0.105 0.000 0.754 287 A CB 0.426 19.548 19.000 0.204 0.000 0.977 287 A HN 1.719 nan 8.150 nan 0.000 0.509 288 L N 3.233 124.531 121.223 0.124 0.000 2.595 288 L HA 0.321 4.660 4.340 -0.002 0.000 0.259 288 L C -1.020 175.896 176.870 0.076 0.000 1.033 288 L CA -0.375 54.523 54.840 0.095 0.000 0.901 288 L CB 0.700 42.774 42.059 0.024 0.000 1.151 288 L HN 0.697 nan 8.230 nan 0.000 0.453 289 L N 3.521 124.793 121.223 0.082 0.000 2.536 289 L HA 0.266 4.604 4.340 -0.002 0.000 0.242 289 L C 0.914 177.856 176.870 0.119 0.000 1.280 289 L CA -0.142 54.721 54.840 0.039 0.000 1.221 289 L CB 0.257 42.308 42.059 -0.013 0.000 1.449 289 L HN 0.628 nan 8.230 nan 0.000 0.405 290 S N -1.397 114.342 115.700 0.065 0.000 2.603 290 S HA 0.045 4.513 4.470 -0.002 0.000 0.268 290 S C 1.218 175.688 174.600 -0.216 0.000 1.317 290 S CA -0.348 57.880 58.200 0.047 0.000 1.012 290 S CB 1.271 64.466 63.200 -0.008 0.000 0.926 290 S HN 0.595 nan 8.310 nan 0.000 0.539 291 D N 2.045 122.169 120.400 -0.461 0.000 2.127 291 D HA -0.240 4.398 4.640 -0.002 0.000 0.190 291 D C 1.345 177.384 176.300 -0.435 0.000 1.000 291 D CA 1.650 55.059 54.000 -0.985 0.000 0.839 291 D CB -0.735 39.566 40.800 -0.832 0.000 0.955 291 D HN 0.544 nan 8.370 nan 0.000 0.446 292 F N 0.362 120.168 119.950 -0.240 0.000 2.558 292 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 292 F C 2.126 177.796 175.800 -0.217 0.000 1.119 292 F CA 0.182 58.081 58.000 -0.167 0.000 1.451 292 F CB -1.277 37.656 39.000 -0.111 0.000 1.091 292 F HN 0.010 nan 8.300 nan 0.000 0.563 293 N N -0.022 118.657 118.700 -0.036 0.000 2.409 293 N HA -0.107 4.632 4.740 -0.002 0.000 0.179 293 N C 1.317 176.790 175.510 -0.061 0.000 1.032 293 N CA 1.532 54.548 53.050 -0.056 0.000 0.898 293 N CB -0.056 38.413 38.487 -0.030 0.000 0.971 293 N HN 0.242 nan 8.380 nan 0.000 0.441 294 T N -4.663 109.810 114.554 -0.135 0.000 3.145 294 T HA 0.348 4.697 4.350 -0.002 0.000 0.281 294 T C 0.865 175.473 174.700 -0.153 0.000 1.003 294 T CA 0.006 62.014 62.100 -0.154 0.000 0.901 294 T CB 0.032 68.677 68.868 -0.370 0.000 1.112 294 T HN 0.131 nan 8.240 nan 0.000 0.535 295 G N 1.415 110.139 108.800 -0.126 0.000 2.314 295 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.292 295 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.292 295 G C 0.400 175.208 174.900 -0.153 0.000 1.059 295 G CA 0.158 45.205 45.100 -0.088 0.000 0.982 295 G HN 1.157 nan 8.290 nan 0.000 0.505 296 S N -1.725 113.779 115.700 -0.328 0.000 3.749 296 S HA -0.206 4.262 4.470 -0.002 0.000 0.348 296 S C 1.081 175.421 174.600 -0.434 0.000 1.045 296 S CA 1.193 59.064 58.200 -0.547 0.000 1.051 296 S CB -1.630 61.457 63.200 -0.188 0.000 0.898 296 S HN 2.053 nan 8.310 nan 0.000 0.472 297 F N -1.519 118.368 119.950 -0.105 0.000 3.058 297 F HA -0.236 4.290 4.527 -0.002 0.000 0.295 297 F C 1.066 176.800 175.800 -0.109 0.000 0.875 297 F CA 0.730 58.634 58.000 -0.161 0.000 1.150 297 F CB -2.702 36.225 39.000 -0.122 0.000 1.175 297 F HN 0.518 nan 8.300 nan 0.000 0.599 298 S N -2.528 113.180 115.700 0.013 0.000 2.573 298 S HA 0.298 4.767 4.470 -0.002 0.000 0.244 298 S C 0.164 174.833 174.600 0.116 0.000 0.984 298 S CA -0.556 57.672 58.200 0.047 0.000 1.001 298 S CB -0.178 63.025 63.200 0.006 0.000 0.788 298 S HN 0.224 nan 8.310 nan 0.000 0.456 299 Y N 3.421 123.649 120.300 -0.119 0.000 2.597 299 Y HA 0.302 4.851 4.550 -0.002 0.000 0.336 299 Y C 0.977 176.755 175.900 -0.203 0.000 1.216 299 Y CA -1.155 56.825 58.100 -0.199 0.000 1.463 299 Y CB 0.343 38.582 38.460 -0.368 0.000 1.303 299 Y HN 0.441 nan 8.280 nan 0.000 0.576 300 S N 2.393 118.056 115.700 -0.062 0.000 2.317 300 S HA 0.298 4.766 4.470 -0.002 0.000 0.144 300 S C -1.361 173.233 174.600 -0.010 0.000 1.660 300 S CA -0.926 57.248 58.200 -0.044 0.000 1.273 300 S CB -0.635 62.573 63.200 0.014 0.000 1.330 300 S HN 0.301 nan 8.310 nan 0.000 0.395 301 Y N 2.742 123.068 120.300 0.044 0.000 2.717 301 Y HA 0.156 4.704 4.550 -0.002 0.000 0.330 301 Y C 1.900 177.790 175.900 -0.016 0.000 1.217 301 Y CA -0.858 57.226 58.100 -0.027 0.000 1.506 301 Y CB 0.422 38.872 38.460 -0.016 0.000 1.268 301 Y HN 0.527 nan 8.280 nan 0.000 0.561 302 K N 1.138 121.619 120.400 0.135 0.000 2.015 302 K HA -0.215 4.104 4.320 -0.002 0.000 0.216 302 K C 0.730 177.364 176.600 0.057 0.000 1.052 302 K CA 1.774 58.095 56.287 0.057 0.000 0.937 302 K CB -0.094 32.411 32.500 0.007 0.000 0.719 302 K HN 0.712 nan 8.250 nan 0.000 0.446 303 T N -0.077 114.500 114.554 0.038 0.000 2.909 303 T HA 0.123 4.471 4.350 -0.002 0.000 0.286 303 T C 0.770 175.481 174.700 0.019 0.000 1.002 303 T CA -0.533 61.562 62.100 -0.008 0.000 1.074 303 T CB 1.343 70.161 68.868 -0.084 0.000 0.984 303 T HN 0.369 nan 8.240 nan 0.000 0.495 304 K N 2.595 123.000 120.400 0.009 0.000 2.400 304 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 304 K C 0.173 176.770 176.600 -0.005 0.000 1.033 304 K CA 0.171 56.470 56.287 0.021 0.000 1.021 304 K CB 0.139 32.651 32.500 0.019 0.000 0.808 304 K HN 0.338 nan 8.250 nan 0.000 0.505 305 N N 2.781 121.456 118.700 -0.042 0.000 2.971 305 N HA 0.065 4.804 4.740 -0.002 0.000 0.294 305 N C -0.796 174.652 175.510 -0.103 0.000 1.210 305 N CA 0.290 53.303 53.050 -0.062 0.000 1.157 305 N CB 0.217 38.660 38.487 -0.073 0.000 1.450 305 N HN 0.231 nan 8.380 nan 0.000 0.527 306 I N 1.129 121.655 120.570 -0.074 0.000 2.339 306 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 306 I C 0.360 176.438 176.117 -0.065 0.000 0.994 306 I CA -0.935 60.310 61.300 -0.091 0.000 1.191 306 I CB 1.055 39.044 38.000 -0.017 0.000 1.343 306 I HN -0.183 nan 8.210 nan 0.000 0.458 307 V N 6.562 126.413 119.914 -0.105 0.000 2.370 307 V HA 0.260 4.379 4.120 -0.002 0.000 0.279 307 V C 0.411 176.380 176.094 -0.209 0.000 1.029 307 V CA -0.628 61.559 62.300 -0.189 0.000 0.870 307 V CB 1.220 32.876 31.823 -0.279 0.000 0.984 307 V HN 0.649 nan 8.190 nan 0.000 0.451 308 E N 4.722 124.816 120.200 -0.177 0.000 2.063 308 E HA 0.361 4.710 4.350 -0.002 0.000 0.265 308 E C -1.114 175.322 176.600 -0.273 0.000 0.919 308 E CA -0.332 56.002 56.400 -0.109 0.000 0.756 308 E CB 1.044 30.841 29.700 0.162 0.000 1.120 308 E HN 0.533 nan 8.360 nan 0.000 0.414 309 F N 3.052 122.896 119.950 -0.177 0.000 2.467 309 F HA 0.147 4.673 4.527 -0.002 0.000 0.362 309 F C 1.068 176.569 175.800 -0.499 0.000 1.090 309 F CA 0.148 58.014 58.000 -0.222 0.000 1.202 309 F CB 0.503 39.409 39.000 -0.156 0.000 1.113 309 F HN 0.365 nan 8.300 nan 0.000 0.541 310 H N 0.937 119.895 119.070 -0.187 0.000 2.797 310 H HA 0.150 4.705 4.556 -0.002 0.000 0.372 310 H C 0.771 175.949 175.328 -0.250 0.000 1.168 310 H CA -0.576 55.253 56.048 -0.364 0.000 1.163 310 H CB 2.133 31.303 29.762 -0.986 0.000 1.778 310 H HN 0.527 nan 8.280 nan 0.000 0.551 311 S N 0.327 115.963 115.700 -0.108 0.000 2.389 311 S HA -0.229 4.240 4.470 -0.002 0.000 0.231 311 S C 1.148 175.695 174.600 -0.089 0.000 1.052 311 S CA 2.382 60.480 58.200 -0.171 0.000 1.053 311 S CB -0.068 62.871 63.200 -0.436 0.000 0.886 311 S HN 0.671 nan 8.310 nan 0.000 0.456 312 D N -1.571 118.819 120.400 -0.016 0.000 2.520 312 D HA 0.231 4.870 4.640 -0.002 0.000 0.223 312 D C -0.537 175.915 176.300 0.253 0.000 1.186 312 D CA -0.382 53.682 54.000 0.106 0.000 0.821 312 D CB 0.623 41.501 40.800 0.130 0.000 1.072 312 D HN 0.557 nan 8.370 nan 0.000 0.518 313 Y N -3.202 117.162 120.300 0.108 0.000 2.702 313 Y HA 0.588 5.137 4.550 -0.002 0.000 0.336 313 Y C -1.364 174.640 175.900 0.173 0.000 1.203 313 Y CA -1.264 56.911 58.100 0.125 0.000 1.072 313 Y CB 0.552 39.057 38.460 0.075 0.000 1.327 313 Y HN -0.276 nan 8.280 nan 0.000 0.456 314 T N 1.932 116.649 114.554 0.273 0.000 2.885 314 T HA 0.546 4.895 4.350 -0.002 0.000 0.285 314 T C -1.065 173.848 174.700 0.356 0.000 1.019 314 T CA -1.054 61.129 62.100 0.138 0.000 1.010 314 T CB 1.706 70.559 68.868 -0.026 0.000 1.022 314 T HN 0.556 nan 8.240 nan 0.000 0.466 315 K N 1.700 122.239 120.400 0.232 0.000 2.207 315 K HA 0.707 5.026 4.320 -0.002 0.000 0.255 315 K C -1.063 175.619 176.600 0.136 0.000 0.941 315 K CA -0.731 55.705 56.287 0.248 0.000 0.825 315 K CB 1.638 34.275 32.500 0.227 0.000 1.119 315 K HN 0.488 nan 8.250 nan 0.000 0.430 316 I N 3.466 124.155 120.570 0.197 0.000 2.500 316 I HA 0.283 4.451 4.170 -0.002 0.000 0.286 316 I C 0.064 176.240 176.117 0.099 0.000 1.063 316 I CA -0.563 60.805 61.300 0.112 0.000 1.062 316 I CB 1.729 39.817 38.000 0.147 0.000 1.223 316 I HN 0.699 nan 8.210 nan 0.000 0.435 317 R N 2.716 123.247 120.500 0.052 0.000 3.988 317 R HA -0.240 4.098 4.340 -0.002 0.000 0.345 317 R C 1.021 177.347 176.300 0.042 0.000 0.241 317 R CA 2.023 58.148 56.100 0.041 0.000 1.136 317 R CB -1.378 28.944 30.300 0.037 0.000 1.014 317 R HN 0.641 nan 8.270 nan 0.000 0.555 318 S N -0.051 115.663 115.700 0.023 0.000 2.556 318 S HA 0.498 4.966 4.470 -0.002 0.000 0.216 318 S C -0.011 174.572 174.600 -0.029 0.000 0.970 318 S CA 0.127 58.328 58.200 0.002 0.000 0.912 318 S CB 0.887 64.082 63.200 -0.008 0.000 0.790 318 S HN 0.631 nan 8.310 nan 0.000 0.504 319 A N 1.681 124.480 122.820 -0.035 0.000 2.309 319 A HA 0.629 4.947 4.320 -0.002 0.000 0.298 319 A C 0.136 177.628 177.584 -0.152 0.000 1.165 319 A CA -0.222 51.718 52.037 -0.162 0.000 0.821 319 A CB 0.418 19.276 19.000 -0.236 0.000 1.102 319 A HN 0.172 nan 8.150 nan 0.000 0.500 320 T N 1.926 116.335 114.554 -0.242 0.000 2.823 320 T HA 0.534 4.882 4.350 -0.002 0.000 0.279 320 T C -0.939 173.603 174.700 -0.264 0.000 0.998 320 T CA 0.174 62.209 62.100 -0.108 0.000 0.994 320 T CB 0.318 69.129 68.868 -0.094 0.000 0.960 320 T HN 0.338 nan 8.240 nan 0.000 0.448 321 F N 3.878 123.882 119.950 0.089 0.000 2.319 321 F HA 0.339 4.865 4.527 -0.002 0.000 0.356 321 F C -2.167 173.704 175.800 0.118 0.000 1.100 321 F CA -2.440 55.609 58.000 0.082 0.000 1.220 321 F CB 0.626 39.669 39.000 0.073 0.000 1.506 321 F HN 0.273 nan 8.300 nan 0.000 0.512 322 P HA 0.123 nan 4.420 nan 0.000 0.266 322 P C 0.937 178.344 177.300 0.179 0.000 1.195 322 P CA 0.909 64.087 63.100 0.131 0.000 0.768 322 P CB 0.838 32.557 31.700 0.030 0.000 0.838 323 G N 1.374 110.292 108.800 0.196 0.000 2.184 323 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.264 323 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.264 323 G C 0.127 175.132 174.900 0.175 0.000 0.975 323 G CA 0.035 45.233 45.100 0.164 0.000 0.642 323 G HN 0.514 nan 8.290 nan 0.000 0.536 324 V N 2.300 122.339 119.914 0.208 0.000 2.326 324 V HA 0.248 4.367 4.120 -0.002 0.000 0.249 324 V C 0.898 177.085 176.094 0.154 0.000 1.114 324 V CA 0.143 62.550 62.300 0.178 0.000 1.028 324 V CB 0.511 32.430 31.823 0.159 0.000 1.170 324 V HN 0.507 nan 8.190 nan 0.000 0.494 325 Q N 4.191 124.071 119.800 0.133 0.000 2.313 325 Q HA 0.177 4.516 4.340 -0.002 0.000 0.266 325 Q C 1.454 177.485 176.000 0.052 0.000 0.989 325 Q CA -0.097 55.741 55.803 0.059 0.000 0.890 325 Q CB 1.138 29.870 28.738 -0.009 0.000 1.200 325 Q HN 0.860 nan 8.270 nan 0.000 0.396 326 M N 1.895 121.509 119.600 0.023 0.000 2.159 326 M HA -0.204 4.274 4.480 -0.002 0.000 0.263 326 M C 1.704 177.973 176.300 -0.051 0.000 1.063 326 M CA 1.742 57.072 55.300 0.050 0.000 1.110 326 M CB -0.179 32.447 32.600 0.043 0.000 1.374 326 M HN 0.475 nan 8.290 nan 0.000 0.411 327 K N 0.196 120.517 120.400 -0.133 0.000 2.002 327 K HA -0.119 4.199 4.320 -0.002 0.000 0.209 327 K C 1.660 178.268 176.600 0.014 0.000 1.048 327 K CA 1.930 58.132 56.287 -0.141 0.000 0.930 327 K CB -0.194 32.140 32.500 -0.276 0.000 0.714 327 K HN 0.333 nan 8.250 nan 0.000 0.438 328 F N 0.847 120.796 119.950 -0.002 0.000 2.134 328 F HA -0.053 4.473 4.527 -0.002 0.000 0.299 328 F C 2.470 178.266 175.800 -0.007 0.000 1.097 328 F CA 0.774 58.774 58.000 0.001 0.000 1.264 328 F CB -1.321 37.691 39.000 0.020 0.000 1.001 328 F HN 0.131 nan 8.300 nan 0.000 0.479 329 A N 0.501 123.435 122.820 0.191 0.000 1.883 329 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 329 A C 2.376 179.978 177.584 0.031 0.000 1.186 329 A CA 1.716 53.831 52.037 0.131 0.000 0.624 329 A CB -1.201 17.932 19.000 0.221 0.000 0.822 329 A HN 0.372 nan 8.150 nan 0.000 0.444 330 L N -1.140 120.026 121.223 -0.095 0.000 2.046 330 L HA -0.267 4.071 4.340 -0.002 0.000 0.208 330 L C 2.934 179.744 176.870 -0.100 0.000 1.077 330 L CA 1.717 56.413 54.840 -0.239 0.000 0.747 330 L CB -0.657 41.179 42.059 -0.372 0.000 0.896 330 L HN 0.486 nan 8.230 nan 0.000 0.432 331 Q N -0.080 119.710 119.800 -0.017 0.000 2.077 331 Q HA -0.307 4.032 4.340 -0.002 0.000 0.206 331 Q C 2.227 178.228 176.000 0.000 0.000 0.989 331 Q CA 2.091 57.902 55.803 0.013 0.000 0.853 331 Q CB -0.108 28.680 28.738 0.083 0.000 0.907 331 Q HN 0.203 nan 8.270 nan 0.000 0.418 332 K N 0.431 120.839 120.400 0.014 0.000 2.057 332 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 332 K C 1.786 178.383 176.600 -0.005 0.000 1.049 332 K CA 0.735 57.024 56.287 0.004 0.000 0.931 332 K CB -0.356 32.154 32.500 0.017 0.000 0.714 332 K HN 0.093 nan 8.250 nan 0.000 0.440 333 L N 0.880 122.097 121.223 -0.010 0.000 2.042 333 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 333 L C 1.779 178.627 176.870 -0.037 0.000 1.076 333 L CA 1.658 56.488 54.840 -0.017 0.000 0.749 333 L CB -0.467 41.573 42.059 -0.033 0.000 0.893 333 L HN 0.266 nan 8.230 nan 0.000 0.432 334 L N -0.880 120.311 121.223 -0.053 0.000 2.127 334 L HA -0.218 4.120 4.340 -0.002 0.000 0.211 334 L C 2.430 179.276 176.870 -0.040 0.000 1.089 334 L CA 1.678 56.483 54.840 -0.058 0.000 0.757 334 L CB -1.143 40.880 42.059 -0.060 0.000 0.899 334 L HN 0.516 nan 8.230 nan 0.000 0.434 335 T N -3.218 111.320 114.554 -0.027 0.000 2.962 335 T HA -0.117 4.232 4.350 -0.002 0.000 0.270 335 T C 1.493 176.184 174.700 -0.016 0.000 1.088 335 T CA 0.791 62.880 62.100 -0.019 0.000 1.127 335 T CB -0.015 68.845 68.868 -0.014 0.000 0.883 335 T HN 0.302 nan 8.240 nan 0.000 0.493 336 K N 0.066 120.456 120.400 -0.016 0.000 2.438 336 K HA 0.370 4.689 4.320 -0.002 0.000 0.206 336 K C 1.796 178.389 176.600 -0.011 0.000 1.081 336 K CA 0.037 56.319 56.287 -0.009 0.000 1.053 336 K CB 0.396 32.895 32.500 -0.001 0.000 0.908 336 K HN 0.250 nan 8.250 nan 0.000 0.556 337 V N 1.720 121.618 119.914 -0.027 0.000 2.667 337 V HA -0.106 4.013 4.120 -0.002 0.000 0.252 337 V C 2.122 178.187 176.094 -0.047 0.000 1.065 337 V CA 1.863 64.141 62.300 -0.037 0.000 1.083 337 V CB -0.143 31.638 31.823 -0.069 0.000 0.692 337 V HN 0.308 nan 8.190 nan 0.000 0.468 338 A N -0.293 122.499 122.820 -0.046 0.000 1.898 338 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 338 A C 1.981 179.563 177.584 -0.004 0.000 1.181 338 A CA 2.106 54.120 52.037 -0.039 0.000 0.620 338 A CB -0.783 18.198 19.000 -0.032 0.000 0.819 338 A HN 0.662 nan 8.150 nan 0.000 0.442 339 D N -0.443 119.960 120.400 0.004 0.000 2.144 339 D HA -0.007 4.631 4.640 -0.002 0.000 0.200 339 D C 2.016 178.337 176.300 0.034 0.000 0.978 339 D CA 1.448 55.460 54.000 0.019 0.000 0.833 339 D CB -0.148 40.660 40.800 0.013 0.000 0.961 339 D HN 0.341 nan 8.370 nan 0.000 0.470 340 A N 0.411 123.251 122.820 0.034 0.000 1.902 340 A HA 0.037 4.355 4.320 -0.002 0.000 0.217 340 A C 2.227 179.866 177.584 0.093 0.000 1.181 340 A CA 1.831 53.901 52.037 0.055 0.000 0.623 340 A CB -0.891 18.139 19.000 0.051 0.000 0.818 340 A HN 0.310 nan 8.150 nan 0.000 0.443 341 A N 0.061 122.939 122.820 0.096 0.000 2.259 341 A HA 0.117 4.435 4.320 -0.002 0.000 0.208 341 A C 1.777 179.472 177.584 0.186 0.000 1.201 341 A CA 1.110 53.251 52.037 0.173 0.000 0.824 341 A CB -0.552 18.483 19.000 0.057 0.000 0.838 341 A HN 0.727 nan 8.150 nan 0.000 0.485 342 K N -0.764 119.706 120.400 0.117 0.000 2.217 342 K HA 0.017 4.336 4.320 -0.002 0.000 0.202 342 K C 1.463 178.129 176.600 0.110 0.000 1.051 342 K CA 1.368 57.713 56.287 0.097 0.000 0.952 342 K CB -0.503 32.031 32.500 0.056 0.000 0.736 342 K HN 0.158 nan 8.250 nan 0.000 0.453 343 G N 0.382 109.255 108.800 0.122 0.000 2.848 343 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.208 343 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.208 343 G C -0.393 174.596 174.900 0.148 0.000 1.152 343 G CA -0.253 44.911 45.100 0.107 0.000 0.789 343 G HN 0.460 nan 8.290 nan 0.000 0.531 344 Y N 1.056 121.408 120.300 0.087 0.000 2.316 344 Y HA 0.425 4.973 4.550 -0.002 0.000 0.331 344 Y C 0.452 176.404 175.900 0.086 0.000 1.083 344 Y CA -0.989 57.177 58.100 0.109 0.000 1.206 344 Y CB 0.824 39.428 38.460 0.241 0.000 1.195 344 Y HN -0.077 nan 8.280 nan 0.000 0.497 345 K N 9.002 129.025 120.400 -0.629 0.000 2.292 345 K HA 0.391 4.710 4.320 -0.002 0.000 0.270 345 K C -2.793 173.240 176.600 -0.945 0.000 1.062 345 K CA -2.114 53.835 56.287 -0.563 0.000 0.916 345 K CB 0.782 33.126 32.500 -0.260 0.000 1.166 345 K HN 0.446 nan 8.250 nan 0.000 0.458 346 P HA -0.128 nan 4.420 nan 0.000 0.260 346 P C -0.376 176.812 177.300 -0.186 0.000 1.185 346 P CA -0.256 62.605 63.100 -0.397 0.000 0.763 346 P CB 0.548 32.220 31.700 -0.048 0.000 0.776 347 V N 3.485 123.385 119.914 -0.024 0.000 2.732 347 V HA 0.470 4.589 4.120 -0.002 0.000 0.297 347 V C -2.030 174.100 176.094 0.060 0.000 1.060 347 V CA -1.984 60.335 62.300 0.031 0.000 1.038 347 V CB 0.126 31.996 31.823 0.079 0.000 1.003 347 V HN 0.400 nan 8.190 nan 0.000 0.481 348 P HA 0.245 nan 4.420 nan 0.000 0.269 348 P C -0.315 177.015 177.300 0.049 0.000 1.209 348 P CA 0.066 63.188 63.100 0.035 0.000 0.776 348 P CB 1.043 32.754 31.700 0.019 0.000 0.876 349 V N -0.575 119.358 119.914 0.032 0.000 2.713 349 V HA 0.562 4.681 4.120 -0.002 0.000 0.307 349 V C -2.466 173.630 176.094 0.002 0.000 1.052 349 V CA -2.721 59.584 62.300 0.009 0.000 0.967 349 V CB 0.375 32.155 31.823 -0.072 0.000 1.019 349 V HN 0.340 nan 8.190 nan 0.000 0.459 350 P HA 0.208 nan 4.420 nan 0.000 0.265 350 P C 0.041 177.324 177.300 -0.028 0.000 1.193 350 P CA 0.269 63.371 63.100 0.005 0.000 0.765 350 P CB 0.347 32.066 31.700 0.031 0.000 0.823 351 S N 0.949 116.637 115.700 -0.019 0.000 2.632 351 S HA 0.213 4.682 4.470 -0.002 0.000 0.267 351 S C 0.142 174.711 174.600 -0.052 0.000 1.276 351 S CA -0.889 57.297 58.200 -0.023 0.000 0.998 351 S CB 0.341 63.534 63.200 -0.012 0.000 0.953 351 S HN 0.544 nan 8.310 nan 0.000 0.547 352 E N 1.379 121.536 120.200 -0.073 0.000 3.414 352 E HA -0.137 4.211 4.350 -0.002 0.000 0.300 352 E C -1.979 174.561 176.600 -0.101 0.000 0.862 352 E CA -0.204 56.106 56.400 -0.150 0.000 0.998 352 E CB 0.120 29.788 29.700 -0.053 0.000 0.990 352 E HN 0.500 nan 8.360 nan 0.000 0.516 353 P HA 0.057 nan 4.420 nan 0.000 0.220 353 P C -0.851 176.458 177.300 0.015 0.000 1.806 353 P CA 0.112 63.185 63.100 -0.045 0.000 0.976 353 P CB -0.073 31.600 31.700 -0.045 0.000 1.952 354 E N -0.899 119.323 120.200 0.036 0.000 3.335 354 E HA -0.235 4.114 4.350 -0.002 0.000 0.245 354 E C -0.326 176.449 176.600 0.291 0.000 1.424 354 E CA 0.904 57.352 56.400 0.079 0.000 2.044 354 E CB -1.586 28.147 29.700 0.054 0.000 2.060 354 E HN 0.447 nan 8.360 nan 0.000 0.514 355 H N -0.167 118.892 119.070 -0.018 0.000 2.966 355 H HA 0.405 4.959 4.556 -0.002 0.000 0.330 355 H C -0.226 175.071 175.328 -0.051 0.000 1.292 355 H CA -0.711 55.315 56.048 -0.037 0.000 1.127 355 H CB 0.674 30.427 29.762 -0.014 0.000 1.863 355 H HN 0.251 nan 8.280 nan 0.000 0.543 356 N N 1.766 120.472 118.700 0.009 0.000 2.492 356 N HA 0.005 4.744 4.740 -0.002 0.000 0.262 356 N C -0.146 175.430 175.510 0.109 0.000 1.202 356 N CA -0.036 53.009 53.050 -0.007 0.000 0.926 356 N CB 0.716 39.079 38.487 -0.208 0.000 1.078 356 N HN 0.409 nan 8.380 nan 0.000 0.454 357 E N 0.613 120.886 120.200 0.120 0.000 2.390 357 E HA 0.202 4.550 4.350 -0.002 0.000 0.261 357 E C -0.140 176.551 176.600 0.152 0.000 1.076 357 E CA -0.384 56.086 56.400 0.116 0.000 0.905 357 E CB 0.735 30.486 29.700 0.085 0.000 0.984 357 E HN 0.540 nan 8.360 nan 0.000 0.427 358 A N 2.030 124.924 122.820 0.123 0.000 2.425 358 A HA 0.399 4.718 4.320 -0.002 0.000 0.249 358 A C 0.136 177.781 177.584 0.100 0.000 1.084 358 A CA -0.386 51.728 52.037 0.129 0.000 0.781 358 A CB 0.135 19.195 19.000 0.099 0.000 1.019 358 A HN 0.357 nan 8.150 nan 0.000 0.490 359 V N -1.092 118.878 119.914 0.093 0.000 3.102 359 V HA 0.876 4.995 4.120 -0.002 0.000 0.312 359 V C 0.490 176.585 176.094 0.002 0.000 1.135 359 V CA -0.840 61.478 62.300 0.031 0.000 1.022 359 V CB 0.804 32.624 31.823 -0.005 0.000 1.056 359 V HN 1.791 nan 8.190 nan 0.000 0.436 360 A N 0.467 123.274 122.820 -0.022 0.000 2.587 360 A HA 0.130 4.449 4.320 -0.002 0.000 0.233 360 A C 1.009 178.561 177.584 -0.054 0.000 1.049 360 A CA 0.581 52.600 52.037 -0.030 0.000 0.754 360 A CB -0.377 18.601 19.000 -0.037 0.000 0.977 360 A HN 0.984 nan 8.150 nan 0.000 0.509 361 D N 1.175 121.554 120.400 -0.036 0.000 2.182 361 D HA -0.129 4.509 4.640 -0.002 0.000 0.201 361 D C 2.123 178.375 176.300 -0.079 0.000 0.986 361 D CA 2.000 55.972 54.000 -0.045 0.000 0.847 361 D CB -0.104 40.687 40.800 -0.015 0.000 0.942 361 D HN 0.695 nan 8.370 nan 0.000 0.467 362 S N -0.698 114.959 115.700 -0.072 0.000 2.603 362 S HA -0.010 4.458 4.470 -0.002 0.000 0.220 362 S C 0.873 175.407 174.600 -0.111 0.000 0.967 362 S CA -0.112 58.043 58.200 -0.076 0.000 0.920 362 S CB -0.342 62.826 63.200 -0.053 0.000 0.773 362 S HN -0.073 nan 8.310 nan 0.000 0.529 363 T N 5.413 119.876 114.554 -0.152 0.000 2.792 363 T HA 0.167 4.516 4.350 -0.002 0.000 0.286 363 T C -2.529 172.023 174.700 -0.246 0.000 0.970 363 T CA -0.584 61.396 62.100 -0.199 0.000 1.187 363 T CB 0.091 68.809 68.868 -0.250 0.000 0.915 363 T HN 0.220 nan 8.240 nan 0.000 0.529 364 P HA 0.019 nan 4.420 nan 0.000 0.263 364 P C 0.154 177.312 177.300 -0.236 0.000 1.175 364 P CA -0.070 62.933 63.100 -0.161 0.000 0.761 364 P CB 0.329 31.965 31.700 -0.107 0.000 0.794 365 L N 3.871 124.960 121.223 -0.224 0.000 2.525 365 L HA 0.053 4.392 4.340 -0.002 0.000 0.278 365 L C 1.105 177.883 176.870 -0.153 0.000 1.218 365 L CA 0.685 55.376 54.840 -0.248 0.000 0.878 365 L CB -0.034 41.939 42.059 -0.143 0.000 1.127 365 L HN 0.284 nan 8.230 nan 0.000 0.492 366 K N 2.729 123.053 120.400 -0.126 0.000 2.435 366 K HA 0.252 4.571 4.320 -0.002 0.000 0.251 366 K C 0.335 176.903 176.600 -0.054 0.000 0.954 366 K CA -0.890 55.365 56.287 -0.053 0.000 0.820 366 K CB 1.931 34.419 32.500 -0.019 0.000 1.292 366 K HN 0.453 nan 8.250 nan 0.000 0.436 367 Q N 1.234 121.013 119.800 -0.035 0.000 2.029 367 Q HA -0.277 4.061 4.340 -0.002 0.000 0.209 367 Q C 1.663 177.647 176.000 -0.028 0.000 0.999 367 Q CA 2.116 57.894 55.803 -0.042 0.000 0.857 367 Q CB 0.031 28.865 28.738 0.160 0.000 0.926 367 Q HN 0.750 nan 8.270 nan 0.000 0.415 368 E N -0.197 120.053 120.200 0.084 0.000 2.085 368 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 368 E C 1.805 178.426 176.600 0.034 0.000 0.994 368 E CA 1.247 57.712 56.400 0.108 0.000 0.801 368 E CB -0.334 29.420 29.700 0.090 0.000 0.743 368 E HN 0.407 nan 8.360 nan 0.000 0.453 369 W N 0.656 121.858 121.300 -0.163 0.000 2.335 369 W HA -0.268 4.391 4.660 -0.002 0.000 0.311 369 W C 2.122 178.400 176.519 -0.402 0.000 1.213 369 W CA 1.989 59.195 57.345 -0.233 0.000 1.274 369 W CB -0.498 28.819 29.460 -0.238 0.000 1.148 369 W HN -0.050 nan 8.180 nan 0.000 0.498 370 V N 0.021 119.736 119.914 -0.333 0.000 2.255 370 V HA -0.352 3.766 4.120 -0.002 0.000 0.247 370 V C 1.845 177.409 176.094 -0.883 0.000 1.051 370 V CA 2.359 64.133 62.300 -0.877 0.000 1.018 370 V CB -1.218 29.959 31.823 -1.077 0.000 0.641 370 V HN 0.385 nan 8.190 nan 0.000 0.445 371 W N -0.014 121.084 121.300 -0.336 0.000 2.358 371 W HA -0.169 4.489 4.660 -0.002 0.000 0.303 371 W C 2.625 178.983 176.519 -0.268 0.000 1.208 371 W CA 1.282 58.453 57.345 -0.290 0.000 1.274 371 W CB -0.999 28.335 29.460 -0.210 0.000 1.138 371 W HN 0.125 nan 8.180 nan 0.000 0.515 372 T N -0.047 114.426 114.554 -0.135 0.000 2.708 372 T HA -0.291 4.058 4.350 -0.002 0.000 0.266 372 T C 1.614 176.108 174.700 -0.343 0.000 1.037 372 T CA 1.707 63.682 62.100 -0.208 0.000 1.146 372 T CB -0.478 68.248 68.868 -0.237 0.000 0.865 372 T HN -0.016 nan 8.240 nan 0.000 0.435 373 Q N 0.661 120.071 119.800 -0.650 0.000 2.170 373 Q HA -0.024 4.315 4.340 -0.002 0.000 0.203 373 Q C 2.187 178.083 176.000 -0.173 0.000 0.976 373 Q CA 0.846 56.248 55.803 -0.670 0.000 0.858 373 Q CB -0.763 27.112 28.738 -1.438 0.000 0.907 373 Q HN 0.345 nan 8.270 nan 0.000 0.433 374 V N -0.332 119.525 119.914 -0.094 0.000 2.469 374 V HA -0.238 3.881 4.120 -0.002 0.000 0.251 374 V C 2.021 178.255 176.094 0.234 0.000 1.064 374 V CA 1.842 64.270 62.300 0.214 0.000 1.066 374 V CB -1.054 30.847 31.823 0.129 0.000 0.667 374 V HN 0.574 nan 8.190 nan 0.000 0.461 375 G N -0.539 108.325 108.800 0.106 0.000 2.470 375 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.220 375 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.220 375 G C 1.376 176.311 174.900 0.058 0.000 1.121 375 G CA 0.487 45.647 45.100 0.100 0.000 0.766 375 G HN 0.543 nan 8.290 nan 0.000 0.553 376 E N -0.261 119.971 120.200 0.053 0.000 2.299 376 E HA 0.023 4.372 4.350 -0.002 0.000 0.193 376 E C 1.811 178.498 176.600 0.146 0.000 0.998 376 E CA 0.012 56.446 56.400 0.057 0.000 0.851 376 E CB -0.131 29.598 29.700 0.048 0.000 0.795 376 E HN 0.518 nan 8.360 nan 0.000 0.492 377 F N 1.515 121.511 119.950 0.075 0.000 2.219 377 F HA 0.090 4.616 4.527 -0.002 0.000 0.294 377 F C 0.953 176.766 175.800 0.021 0.000 1.086 377 F CA 0.249 58.297 58.000 0.080 0.000 1.330 377 F CB 0.029 39.111 39.000 0.137 0.000 1.047 377 F HN -0.205 nan 8.300 nan 0.000 0.495 378 L N 1.704 122.889 121.223 -0.063 0.000 2.473 378 L HA 0.210 4.549 4.340 -0.002 0.000 0.268 378 L C 0.002 176.726 176.870 -0.244 0.000 1.215 378 L CA -0.168 54.545 54.840 -0.211 0.000 0.823 378 L CB 0.358 42.373 42.059 -0.072 0.000 1.099 378 L HN 0.154 nan 8.230 nan 0.000 0.483 379 R N -0.197 120.146 120.500 -0.261 0.000 2.771 379 R HA 0.438 4.777 4.340 -0.002 0.000 0.274 379 R C -1.168 175.033 176.300 -0.165 0.000 0.987 379 R CA -0.966 55.015 56.100 -0.199 0.000 0.908 379 R CB 1.119 31.291 30.300 -0.213 0.000 1.213 379 R HN 0.451 nan 8.270 nan 0.000 0.468 380 E N 0.689 120.814 120.200 -0.125 0.000 2.653 380 E HA 0.054 4.402 4.350 -0.002 0.000 0.264 380 E C 0.562 177.103 176.600 -0.099 0.000 0.949 380 E CA 1.540 57.877 56.400 -0.104 0.000 0.953 380 E CB 0.252 29.907 29.700 -0.076 0.000 0.925 380 E HN 0.927 nan 8.360 nan 0.000 0.475 381 G N 2.890 111.638 108.800 -0.087 0.000 2.199 381 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.254 381 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.254 381 G C -0.066 174.789 174.900 -0.076 0.000 0.982 381 G CA 0.112 45.171 45.100 -0.068 0.000 0.632 381 G HN 0.595 nan 8.290 nan 0.000 0.529 382 D N 0.263 120.591 120.400 -0.119 0.000 2.472 382 D HA 0.372 5.010 4.640 -0.002 0.000 0.237 382 D C 0.637 176.889 176.300 -0.080 0.000 1.141 382 D CA 0.355 54.283 54.000 -0.120 0.000 0.875 382 D CB 1.486 42.176 40.800 -0.182 0.000 1.192 382 D HN 0.204 nan 8.370 nan 0.000 0.450 383 V N 2.821 122.724 119.914 -0.019 0.000 2.347 383 V HA 0.248 4.367 4.120 -0.002 0.000 0.280 383 V C 0.171 176.294 176.094 0.047 0.000 1.021 383 V CA -0.702 61.628 62.300 0.050 0.000 0.847 383 V CB 1.653 33.521 31.823 0.075 0.000 0.990 383 V HN 0.211 nan 8.190 nan 0.000 0.444 384 V N 6.945 126.876 119.914 0.029 0.000 2.350 384 V HA 0.500 4.619 4.120 -0.002 0.000 0.285 384 V C -0.155 176.055 176.094 0.194 0.000 1.014 384 V CA -0.328 62.034 62.300 0.103 0.000 0.831 384 V CB 1.451 33.255 31.823 -0.031 0.000 1.000 384 V HN 0.676 nan 8.190 nan 0.000 0.433 385 I N 4.885 125.593 120.570 0.230 0.000 2.377 385 I HA 0.637 4.806 4.170 -0.002 0.000 0.293 385 I C 0.176 176.470 176.117 0.294 0.000 0.987 385 I CA -0.213 61.213 61.300 0.209 0.000 1.185 385 I CB 2.156 40.230 38.000 0.123 0.000 1.341 385 I HN 0.692 nan 8.210 nan 0.000 0.455 386 T N 0.986 115.689 114.554 0.248 0.000 2.916 386 T HA 0.492 4.840 4.350 -0.002 0.000 0.298 386 T C -0.701 174.109 174.700 0.183 0.000 1.031 386 T CA -0.883 61.369 62.100 0.253 0.000 0.993 386 T CB 2.369 71.319 68.868 0.136 0.000 1.045 386 T HN 0.437 nan 8.240 nan 0.000 0.454 387 E N 1.628 121.943 120.200 0.192 0.000 2.277 387 E HA 0.453 4.801 4.350 -0.002 0.000 0.274 387 E C -0.160 176.514 176.600 0.123 0.000 1.022 387 E CA -0.297 56.200 56.400 0.161 0.000 0.853 387 E CB 0.884 30.675 29.700 0.153 0.000 1.086 387 E HN 0.707 nan 8.360 nan 0.000 0.397 388 T N 2.616 117.234 114.554 0.107 0.000 2.891 388 T HA 0.440 4.789 4.350 -0.002 0.000 0.296 388 T C 0.343 175.099 174.700 0.093 0.000 1.025 388 T CA 1.007 63.160 62.100 0.089 0.000 1.149 388 T CB -0.200 68.713 68.868 0.074 0.000 1.007 388 T HN 0.759 nan 8.240 nan 0.000 0.528 389 G N 2.485 111.355 108.800 0.116 0.000 2.331 389 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.479 389 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.479 389 G C 0.919 175.899 174.900 0.134 0.000 1.262 389 G CA 0.467 45.623 45.100 0.093 0.000 1.029 389 G HN 0.936 nan 8.290 nan 0.000 0.487 390 T N -1.622 112.995 114.554 0.106 0.000 2.653 390 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 390 T C 2.441 177.214 174.700 0.122 0.000 1.035 390 T CA 3.236 65.416 62.100 0.133 0.000 1.154 390 T CB -0.867 68.115 68.868 0.189 0.000 0.862 390 T HN 1.235 nan 8.240 nan 0.000 0.441 391 S N 2.389 118.200 115.700 0.185 0.000 2.359 391 S HA -0.060 4.408 4.470 -0.002 0.000 0.223 391 S C 2.697 177.090 174.600 -0.344 0.000 1.039 391 S CA 1.371 59.586 58.200 0.025 0.000 1.042 391 S CB -1.173 62.207 63.200 0.299 0.000 0.915 391 S HN 0.859 nan 8.310 nan 0.000 0.439 392 A N 0.751 123.499 122.820 -0.120 0.000 1.917 392 A HA -0.096 4.222 4.320 -0.002 0.000 0.219 392 A C 1.909 179.253 177.584 -0.400 0.000 1.182 392 A CA 1.607 53.517 52.037 -0.212 0.000 0.633 392 A CB -0.885 18.035 19.000 -0.135 0.000 0.819 392 A HN 0.472 nan 8.150 nan 0.000 0.448 393 F N -0.044 119.697 119.950 -0.348 0.000 2.206 393 F HA 0.078 4.604 4.527 -0.002 0.000 0.298 393 F C 2.631 178.131 175.800 -0.500 0.000 1.090 393 F CA 0.980 58.766 58.000 -0.358 0.000 1.323 393 F CB -0.756 38.073 39.000 -0.285 0.000 1.028 393 F HN 0.277 nan 8.300 nan 0.000 0.492 394 G N -0.117 108.291 108.800 -0.652 0.000 2.402 394 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 394 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 394 G C 1.654 175.767 174.900 -1.312 0.000 1.162 394 G CA 0.757 45.025 45.100 -1.388 0.000 0.777 394 G HN 0.301 nan 8.290 nan 0.000 0.539 395 I N 1.559 121.369 120.570 -1.267 0.000 2.567 395 I HA -0.132 4.037 4.170 -0.002 0.000 0.257 395 I C 2.015 177.872 176.117 -0.433 0.000 1.184 395 I CA 0.737 61.597 61.300 -0.733 0.000 1.451 395 I CB -0.175 37.532 38.000 -0.488 0.000 1.089 395 I HN 0.027 nan 8.210 nan 0.000 0.441 396 N N 0.835 119.291 118.700 -0.407 0.000 2.272 396 N HA -0.217 4.521 4.740 -0.002 0.000 0.185 396 N C 1.534 176.922 175.510 -0.203 0.000 1.014 396 N CA 1.493 54.369 53.050 -0.290 0.000 0.870 396 N CB -0.366 37.976 38.487 -0.240 0.000 0.975 396 N HN 0.654 nan 8.380 nan 0.000 0.433 397 Q N -0.491 119.206 119.800 -0.172 0.000 2.360 397 Q HA 0.096 4.435 4.340 -0.002 0.000 0.202 397 Q C -0.158 175.830 176.000 -0.021 0.000 0.915 397 Q CA 0.319 56.082 55.803 -0.068 0.000 0.943 397 Q CB -0.327 28.397 28.738 -0.024 0.000 1.064 397 Q HN -0.015 nan 8.270 nan 0.000 0.511 398 T N 2.411 116.939 114.554 -0.042 0.000 2.814 398 T HA 0.059 4.408 4.350 -0.002 0.000 0.297 398 T C -0.669 174.070 174.700 0.064 0.000 0.956 398 T CA -0.195 61.940 62.100 0.058 0.000 1.123 398 T CB 0.483 69.436 68.868 0.142 0.000 0.902 398 T HN 0.224 nan 8.240 nan 0.000 0.528 399 H N 4.089 123.178 119.070 0.032 0.000 2.864 399 H HA 0.190 4.744 4.556 -0.002 0.000 0.281 399 H C -0.472 174.964 175.328 0.180 0.000 1.093 399 H CA -0.790 55.283 56.048 0.043 0.000 1.453 399 H CB 0.144 29.943 29.762 0.061 0.000 1.462 399 H HN 0.311 nan 8.280 nan 0.000 0.480 400 F N 6.068 125.922 119.950 -0.160 0.000 2.399 400 F HA 0.204 4.729 4.527 -0.002 0.000 0.342 400 F C -1.701 173.899 175.800 -0.334 0.000 1.106 400 F CA -2.984 54.893 58.000 -0.204 0.000 1.196 400 F CB 0.606 39.495 39.000 -0.185 0.000 1.163 400 F HN 0.544 nan 8.300 nan 0.000 0.547 401 P HA -0.022 nan 4.420 nan 0.000 0.268 401 P C -0.357 176.877 177.300 -0.110 0.000 1.208 401 P CA -0.095 62.924 63.100 -0.135 0.000 0.777 401 P CB 0.421 32.043 31.700 -0.130 0.000 0.875 402 N N 2.377 121.016 118.700 -0.102 0.000 2.329 402 N HA -0.093 4.646 4.740 -0.002 0.000 0.237 402 N C 0.704 176.177 175.510 -0.061 0.000 1.258 402 N CA 0.663 53.672 53.050 -0.069 0.000 0.866 402 N CB -0.792 37.668 38.487 -0.044 0.000 1.102 402 N HN 0.488 nan 8.380 nan 0.000 0.440 403 N N -1.037 117.640 118.700 -0.037 0.000 2.754 403 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 403 N C -1.407 174.074 175.510 -0.049 0.000 1.093 403 N CA 0.767 53.801 53.050 -0.026 0.000 0.699 403 N CB -1.177 37.293 38.487 -0.028 0.000 1.016 403 N HN 0.499 nan 8.380 nan 0.000 0.552 404 T N 1.482 115.991 114.554 -0.075 0.000 2.749 404 T HA 0.209 4.557 4.350 -0.002 0.000 0.287 404 T C -0.485 174.164 174.700 -0.086 0.000 0.970 404 T CA -0.297 61.689 62.100 -0.190 0.000 0.980 404 T CB 0.642 69.210 68.868 -0.500 0.000 0.924 404 T HN 0.217 nan 8.240 nan 0.000 0.456 405 Y N 2.977 123.192 120.300 -0.142 0.000 2.425 405 Y HA 0.515 5.064 4.550 -0.002 0.000 0.347 405 Y C 0.656 176.535 175.900 -0.034 0.000 0.976 405 Y CA -0.529 57.538 58.100 -0.055 0.000 1.190 405 Y CB 0.364 38.799 38.460 -0.042 0.000 1.136 405 Y HN 0.756 nan 8.280 nan 0.000 0.517 406 G N 6.716 115.332 108.800 -0.307 0.000 2.377 406 G HA2 0.530 4.489 3.960 -0.002 0.000 0.299 406 G HA3 0.530 4.489 3.960 -0.002 0.000 0.299 406 G C -1.076 173.730 174.900 -0.158 0.000 1.150 406 G CA -0.680 44.385 45.100 -0.059 0.000 0.847 406 G HN 0.689 nan 8.290 nan 0.000 0.501 407 I N 1.249 121.859 120.570 0.068 0.000 2.439 407 I HA 0.402 4.571 4.170 -0.002 0.000 0.285 407 I C -0.316 175.904 176.117 0.171 0.000 1.021 407 I CA -0.525 60.860 61.300 0.143 0.000 1.091 407 I CB 2.107 40.254 38.000 0.244 0.000 1.242 407 I HN 0.442 nan 8.210 nan 0.000 0.439 408 S N 5.319 121.103 115.700 0.139 0.000 2.706 408 S HA 0.166 4.635 4.470 -0.002 0.000 0.270 408 S C -0.514 174.128 174.600 0.069 0.000 1.163 408 S CA -0.511 57.755 58.200 0.111 0.000 1.042 408 S CB 1.369 64.577 63.200 0.012 0.000 1.079 408 S HN 0.672 nan 8.310 nan 0.000 0.474 409 Q N 4.498 124.342 119.800 0.073 0.000 3.223 409 Q HA 0.142 4.481 4.340 -0.002 0.000 0.299 409 Q C 1.015 177.011 176.000 -0.007 0.000 1.385 409 Q CA -0.130 55.634 55.803 -0.065 0.000 0.942 409 Q CB -0.171 28.369 28.738 -0.329 0.000 1.748 409 Q HN 0.740 nan 8.270 nan 0.000 0.523 410 V N 1.590 121.504 119.914 -0.000 0.000 2.490 410 V HA -0.261 3.858 4.120 -0.002 0.000 0.250 410 V C 1.816 177.943 176.094 0.056 0.000 1.061 410 V CA 1.262 63.573 62.300 0.019 0.000 1.064 410 V CB -0.437 31.365 31.823 -0.035 0.000 0.670 410 V HN 0.544 nan 8.190 nan 0.000 0.461 411 L N -0.509 120.741 121.223 0.046 0.000 2.022 411 L HA -0.032 4.306 4.340 -0.002 0.000 0.204 411 L C 2.168 179.113 176.870 0.126 0.000 1.076 411 L CA 1.982 56.864 54.840 0.071 0.000 0.749 411 L CB -0.901 41.222 42.059 0.107 0.000 0.903 411 L HN 0.453 nan 8.230 nan 0.000 0.439 412 W N 0.943 122.206 121.300 -0.062 0.000 2.379 412 W HA -0.047 4.611 4.660 -0.002 0.000 0.307 412 W C 1.226 177.720 176.519 -0.042 0.000 1.200 412 W CA 1.384 58.694 57.345 -0.058 0.000 1.297 412 W CB -0.187 29.216 29.460 -0.095 0.000 1.140 412 W HN 0.468 nan 8.180 nan 0.000 0.507 413 G N 1.595 110.353 108.800 -0.070 0.000 2.338 413 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.296 413 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.296 413 G C -0.107 174.681 174.900 -0.186 0.000 1.040 413 G CA 0.573 45.618 45.100 -0.091 0.000 1.004 413 G HN 0.309 nan 8.290 nan 0.000 0.509 414 S N 0.024 115.615 115.700 -0.182 0.000 2.399 414 S HA 0.552 5.021 4.470 -0.002 0.000 0.301 414 S C 1.107 175.706 174.600 -0.001 0.000 1.093 414 S CA -0.449 57.696 58.200 -0.093 0.000 1.077 414 S CB -0.248 63.032 63.200 0.134 0.000 0.980 414 S HN 1.132 nan 8.310 nan 0.000 0.494 415 I N 2.909 123.474 120.570 -0.010 0.000 2.710 415 I HA 0.549 4.718 4.170 -0.002 0.000 0.286 415 I C 1.313 177.450 176.117 0.034 0.000 1.181 415 I CA 0.613 61.920 61.300 0.012 0.000 1.430 415 I CB 0.032 38.015 38.000 -0.028 0.000 1.367 415 I HN 0.777 nan 8.210 nan 0.000 0.577 416 G N 4.580 113.390 108.800 0.016 0.000 2.313 416 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.215 416 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.215 416 G C 0.535 175.299 174.900 -0.227 0.000 1.023 416 G CA 0.395 45.511 45.100 0.026 0.000 0.626 416 G HN 0.874 nan 8.290 nan 0.000 0.503 417 F N 3.230 122.721 119.950 -0.765 0.000 2.082 417 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 417 F C 2.766 178.270 175.800 -0.494 0.000 1.091 417 F CA 3.651 60.894 58.000 -1.262 0.000 1.230 417 F CB -0.679 37.932 39.000 -0.648 0.000 0.983 417 F HN 0.487 nan 8.300 nan 0.000 0.485 418 T N -3.448 110.858 114.554 -0.414 0.000 2.985 418 T HA -0.083 4.265 4.350 -0.002 0.000 0.266 418 T C 1.815 176.372 174.700 -0.237 0.000 1.076 418 T CA 1.351 63.206 62.100 -0.407 0.000 1.135 418 T CB -1.069 67.745 68.868 -0.090 0.000 0.890 418 T HN 0.353 nan 8.240 nan 0.000 0.480 419 T N 1.698 116.180 114.554 -0.119 0.000 2.708 419 T HA 0.032 4.381 4.350 -0.002 0.000 0.266 419 T C 2.283 176.954 174.700 -0.048 0.000 1.037 419 T CA 1.411 63.493 62.100 -0.030 0.000 1.146 419 T CB -1.151 67.747 68.868 0.050 0.000 0.865 419 T HN 0.586 nan 8.240 nan 0.000 0.435 420 G N 1.389 110.166 108.800 -0.038 0.000 2.480 420 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.216 420 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.216 420 G C 1.893 176.704 174.900 -0.148 0.000 1.200 420 G CA 0.960 46.056 45.100 -0.007 0.000 0.782 420 G HN 0.596 nan 8.290 nan 0.000 0.554 421 A N -0.056 122.524 122.820 -0.400 0.000 1.978 421 A HA -0.043 4.276 4.320 -0.002 0.000 0.220 421 A C 2.493 179.959 177.584 -0.196 0.000 1.170 421 A CA 2.491 54.273 52.037 -0.426 0.000 0.636 421 A CB -0.900 17.519 19.000 -0.968 0.000 0.810 421 A HN 0.329 nan 8.150 nan 0.000 0.448 422 T N -0.128 114.328 114.554 -0.162 0.000 2.746 422 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 422 T C 1.808 176.484 174.700 -0.040 0.000 1.039 422 T CA 1.429 63.488 62.100 -0.068 0.000 1.142 422 T CB -0.346 68.494 68.868 -0.047 0.000 0.866 422 T HN 0.378 nan 8.240 nan 0.000 0.444 423 L N 1.413 122.616 121.223 -0.035 0.000 1.955 423 L HA 0.047 4.386 4.340 -0.002 0.000 0.213 423 L C 2.647 179.593 176.870 0.126 0.000 1.072 423 L CA 2.342 57.176 54.840 -0.011 0.000 0.755 423 L CB -1.298 40.794 42.059 0.056 0.000 0.888 423 L HN 0.278 nan 8.230 nan 0.000 0.432 424 G N -1.089 107.807 108.800 0.160 0.000 2.476 424 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.218 424 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.218 424 G C 1.587 176.683 174.900 0.326 0.000 1.164 424 G CA 1.195 46.468 45.100 0.289 0.000 0.768 424 G HN 0.715 nan 8.290 nan 0.000 0.560 425 A N 1.032 123.923 122.820 0.119 0.000 1.902 425 A HA 0.277 4.596 4.320 -0.002 0.000 0.217 425 A C 2.824 180.437 177.584 0.049 0.000 1.181 425 A CA 2.312 54.381 52.037 0.053 0.000 0.623 425 A CB -0.774 18.241 19.000 0.025 0.000 0.818 425 A HN 0.885 nan 8.150 nan 0.000 0.443 426 A N -1.394 121.442 122.820 0.026 0.000 1.969 426 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 426 A C 2.014 179.598 177.584 0.000 0.000 1.169 426 A CA 1.280 53.296 52.037 -0.035 0.000 0.635 426 A CB -0.700 18.225 19.000 -0.126 0.000 0.810 426 A HN 0.513 nan 8.150 nan 0.000 0.445 427 F N -0.033 119.968 119.950 0.086 0.000 2.113 427 F HA -0.115 4.410 4.527 -0.002 0.000 0.297 427 F C 2.826 178.669 175.800 0.072 0.000 1.103 427 F CA 0.898 58.955 58.000 0.095 0.000 1.248 427 F CB -0.116 39.012 39.000 0.214 0.000 0.999 427 F HN 0.287 nan 8.300 nan 0.000 0.475 428 A N -0.050 122.898 122.820 0.214 0.000 1.898 428 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 428 A C 2.299 179.832 177.584 -0.084 0.000 1.181 428 A CA 1.590 53.538 52.037 -0.149 0.000 0.620 428 A CB -1.207 17.532 19.000 -0.434 0.000 0.819 428 A HN 0.332 nan 8.150 nan 0.000 0.442 429 A N -0.014 122.784 122.820 -0.038 0.000 1.902 429 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 429 A C 2.051 179.626 177.584 -0.015 0.000 1.181 429 A CA 1.816 53.827 52.037 -0.043 0.000 0.623 429 A CB -0.565 18.418 19.000 -0.028 0.000 0.818 429 A HN 0.718 nan 8.150 nan 0.000 0.443 430 E N 0.236 120.448 120.200 0.019 0.000 2.110 430 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 430 E C 1.672 178.294 176.600 0.036 0.000 0.988 430 E CA 1.431 57.852 56.400 0.034 0.000 0.804 430 E CB -0.228 29.510 29.700 0.064 0.000 0.745 430 E HN 0.748 nan 8.360 nan 0.000 0.458 431 E N -0.043 120.181 120.200 0.040 0.000 2.274 431 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 431 E C 1.976 178.572 176.600 -0.007 0.000 0.996 431 E CA 0.784 57.199 56.400 0.025 0.000 0.840 431 E CB 0.103 29.823 29.700 0.032 0.000 0.772 431 E HN 0.438 nan 8.360 nan 0.000 0.491 432 I N 0.140 120.693 120.570 -0.029 0.000 2.556 432 I HA -0.000 4.168 4.170 -0.002 0.000 0.251 432 I C 0.661 176.762 176.117 -0.026 0.000 1.105 432 I CA 0.468 61.742 61.300 -0.042 0.000 1.436 432 I CB 0.706 38.660 38.000 -0.076 0.000 1.139 432 I HN -0.085 nan 8.210 nan 0.000 0.438 433 D N -0.438 119.949 120.400 -0.021 0.000 2.419 433 D HA 0.126 4.765 4.640 -0.002 0.000 0.219 433 D C -2.220 174.075 176.300 -0.008 0.000 1.349 433 D CA -1.331 52.660 54.000 -0.015 0.000 0.964 433 D CB 1.697 42.483 40.800 -0.022 0.000 1.463 433 D HN -0.232 nan 8.370 nan 0.000 0.573 434 P HA -0.193 nan 4.420 nan 0.000 0.219 434 P C 0.971 178.272 177.300 0.002 0.000 1.151 434 P CA 1.246 64.350 63.100 0.007 0.000 0.850 434 P CB 0.390 32.096 31.700 0.010 0.000 0.784 435 K N -1.346 119.052 120.400 -0.004 0.000 2.374 435 K HA 0.091 4.410 4.320 -0.002 0.000 0.196 435 K C 0.436 177.030 176.600 -0.010 0.000 1.023 435 K CA 0.095 56.379 56.287 -0.006 0.000 1.103 435 K CB 0.136 32.630 32.500 -0.010 0.000 0.848 435 K HN 0.271 nan 8.250 nan 0.000 0.528 436 K N 2.255 122.646 120.400 -0.015 0.000 2.436 436 K HA 0.020 4.338 4.320 -0.002 0.000 0.282 436 K C 0.072 176.675 176.600 0.004 0.000 1.044 436 K CA 0.402 56.678 56.287 -0.019 0.000 1.028 436 K CB 0.408 32.892 32.500 -0.028 0.000 0.919 436 K HN 0.018 nan 8.250 nan 0.000 0.474 437 R N 1.471 121.976 120.500 0.009 0.000 2.490 437 R HA 0.280 4.619 4.340 -0.002 0.000 0.278 437 R C -0.424 175.919 176.300 0.072 0.000 1.069 437 R CA -0.670 55.478 56.100 0.079 0.000 1.080 437 R CB 0.878 31.222 30.300 0.074 0.000 1.030 437 R HN 0.210 nan 8.270 nan 0.000 0.491 438 V N 4.635 124.631 119.914 0.137 0.000 2.376 438 V HA 0.347 4.465 4.120 -0.002 0.000 0.287 438 V C -0.445 175.759 176.094 0.184 0.000 1.015 438 V CA -0.552 61.815 62.300 0.112 0.000 0.834 438 V CB 1.338 33.198 31.823 0.062 0.000 1.001 438 V HN 0.578 nan 8.190 nan 0.000 0.428 439 I N 6.090 126.749 120.570 0.148 0.000 2.382 439 I HA 0.380 4.548 4.170 -0.002 0.000 0.285 439 I C -0.599 175.561 176.117 0.071 0.000 1.007 439 I CA -0.535 60.857 61.300 0.154 0.000 1.142 439 I CB 1.683 39.762 38.000 0.132 0.000 1.289 439 I HN 0.375 nan 8.210 nan 0.000 0.453 440 L N 7.614 128.869 121.223 0.053 0.000 2.305 440 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 440 L C -1.220 175.608 176.870 -0.070 0.000 1.085 440 L CA 0.177 55.049 54.840 0.054 0.000 0.813 440 L CB 0.359 42.462 42.059 0.073 0.000 1.157 440 L HN 0.258 nan 8.230 nan 0.000 0.436 441 F N 6.560 126.685 119.950 0.292 0.000 2.375 441 F HA 0.531 5.057 4.527 -0.002 0.000 0.361 441 F C 0.046 176.005 175.800 0.265 0.000 1.117 441 F CA -0.354 57.851 58.000 0.342 0.000 1.037 441 F CB 1.236 40.495 39.000 0.433 0.000 1.192 441 F HN 0.323 nan 8.300 nan 0.000 0.452 442 I N 2.094 122.876 120.570 0.355 0.000 2.582 442 I HA 0.686 4.854 4.170 -0.002 0.000 0.292 442 I C 0.169 176.409 176.117 0.206 0.000 1.066 442 I CA -0.520 60.920 61.300 0.233 0.000 1.053 442 I CB 1.541 39.628 38.000 0.144 0.000 1.241 442 I HN 0.613 nan 8.210 nan 0.000 0.421 443 G N 4.244 113.152 108.800 0.181 0.000 2.483 443 G HA2 0.069 4.027 3.960 -0.002 0.000 0.248 443 G HA3 0.069 4.027 3.960 -0.002 0.000 0.248 443 G C 0.731 175.682 174.900 0.085 0.000 1.248 443 G CA 0.159 45.349 45.100 0.151 0.000 0.838 443 G HN 0.835 nan 8.290 nan 0.000 0.566 444 D N 1.409 121.844 120.400 0.058 0.000 2.133 444 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 444 D C 2.151 178.453 176.300 0.004 0.000 0.997 444 D CA 1.723 55.727 54.000 0.006 0.000 0.840 444 D CB -0.935 39.921 40.800 0.093 0.000 0.947 444 D HN 0.470 nan 8.370 nan 0.000 0.452 445 G N 0.104 108.970 108.800 0.110 0.000 2.414 445 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.215 445 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.215 445 G C 1.885 176.882 174.900 0.160 0.000 1.188 445 G CA 1.199 46.453 45.100 0.256 0.000 0.783 445 G HN 0.368 nan 8.290 nan 0.000 0.537 446 S N 0.390 116.157 115.700 0.112 0.000 2.402 446 S HA -0.150 4.319 4.470 -0.002 0.000 0.233 446 S C 2.138 176.783 174.600 0.074 0.000 1.030 446 S CA 1.265 59.506 58.200 0.068 0.000 1.003 446 S CB -0.268 62.973 63.200 0.069 0.000 0.813 446 S HN 0.287 nan 8.310 nan 0.000 0.477 447 L N 1.748 123.007 121.223 0.060 0.000 2.201 447 L HA -0.041 4.297 4.340 -0.002 0.000 0.212 447 L C 2.045 178.999 176.870 0.140 0.000 1.105 447 L CA 1.578 56.474 54.840 0.093 0.000 0.775 447 L CB -0.547 41.554 42.059 0.071 0.000 0.913 447 L HN 0.256 nan 8.230 nan 0.000 0.440 448 Q N -0.961 118.844 119.800 0.009 0.000 2.224 448 Q HA -0.125 4.214 4.340 -0.002 0.000 0.203 448 Q C 2.018 178.157 176.000 0.232 0.000 0.970 448 Q CA 1.195 56.992 55.803 -0.009 0.000 0.865 448 Q CB -0.084 28.434 28.738 -0.367 0.000 0.922 448 Q HN 0.462 nan 8.270 nan 0.000 0.445 449 L N -0.259 121.069 121.223 0.176 0.000 2.313 449 L HA -0.051 4.288 4.340 -0.002 0.000 0.214 449 L C 1.705 178.707 176.870 0.221 0.000 1.119 449 L CA 1.425 56.381 54.840 0.194 0.000 0.809 449 L CB 0.185 42.343 42.059 0.166 0.000 0.933 449 L HN 0.225 nan 8.230 nan 0.000 0.449 450 T N -6.444 108.244 114.554 0.224 0.000 3.541 450 T HA 0.118 4.467 4.350 -0.002 0.000 0.309 450 T C 1.050 175.860 174.700 0.184 0.000 0.973 450 T CA 0.196 62.423 62.100 0.211 0.000 0.993 450 T CB -0.265 68.745 68.868 0.236 0.000 1.206 450 T HN -0.129 nan 8.240 nan 0.000 0.489 451 V N 2.326 122.392 119.914 0.254 0.000 2.490 451 V HA -0.182 3.937 4.120 -0.002 0.000 0.250 451 V C 2.673 178.848 176.094 0.135 0.000 1.061 451 V CA 2.438 64.923 62.300 0.308 0.000 1.064 451 V CB -0.296 31.873 31.823 0.577 0.000 0.670 451 V HN 0.750 nan 8.190 nan 0.000 0.461 452 Q N -0.688 119.096 119.800 -0.027 0.000 2.364 452 Q HA -0.234 4.105 4.340 -0.002 0.000 0.207 452 Q C 1.755 177.572 176.000 -0.304 0.000 0.970 452 Q CA 1.717 57.290 55.803 -0.384 0.000 0.888 452 Q CB -0.454 28.141 28.738 -0.238 0.000 0.951 452 Q HN 0.601 nan 8.270 nan 0.000 0.469 453 E N 1.312 121.457 120.200 -0.090 0.000 2.338 453 E HA 0.009 4.358 4.350 -0.002 0.000 0.197 453 E C 1.824 178.400 176.600 -0.040 0.000 1.007 453 E CA 0.452 56.829 56.400 -0.039 0.000 0.849 453 E CB -0.309 29.411 29.700 0.034 0.000 0.774 453 E HN 0.482 nan 8.360 nan 0.000 0.506 454 I N -0.328 120.220 120.570 -0.038 0.000 2.264 454 I HA -0.329 3.840 4.170 -0.002 0.000 0.248 454 I C 2.364 178.475 176.117 -0.010 0.000 1.111 454 I CA 1.232 62.548 61.300 0.026 0.000 1.382 454 I CB -0.469 37.640 38.000 0.182 0.000 1.060 454 I HN 0.132 nan 8.210 nan 0.000 0.418 455 S N 0.449 116.038 115.700 -0.184 0.000 2.380 455 S HA -0.240 4.228 4.470 -0.002 0.000 0.229 455 S C 1.995 176.580 174.600 -0.025 0.000 1.043 455 S CA 2.499 60.602 58.200 -0.162 0.000 1.038 455 S CB -0.342 62.627 63.200 -0.384 0.000 0.872 455 S HN 0.487 nan 8.310 nan 0.000 0.456 456 T N 1.866 116.422 114.554 0.004 0.000 2.904 456 T HA 0.084 4.433 4.350 -0.002 0.000 0.267 456 T C 1.787 176.572 174.700 0.142 0.000 1.059 456 T CA 1.366 63.542 62.100 0.127 0.000 1.137 456 T CB -0.243 68.717 68.868 0.153 0.000 0.879 456 T HN 0.440 nan 8.240 nan 0.000 0.467 457 M N 0.426 120.046 119.600 0.034 0.000 2.132 457 M HA 0.073 4.552 4.480 -0.002 0.000 0.263 457 M C 2.093 178.406 176.300 0.023 0.000 1.065 457 M CA 1.497 56.781 55.300 -0.027 0.000 1.122 457 M CB -0.659 31.907 32.600 -0.056 0.000 1.365 457 M HN 0.147 nan 8.290 nan 0.000 0.411 458 I N 0.058 120.647 120.570 0.033 0.000 2.069 458 I HA -0.363 3.806 4.170 -0.002 0.000 0.237 458 I C 2.687 178.819 176.117 0.024 0.000 1.053 458 I CA 1.651 62.969 61.300 0.031 0.000 1.311 458 I CB -0.524 37.501 38.000 0.041 0.000 1.030 458 I HN 0.286 nan 8.210 nan 0.000 0.398 459 R N 0.144 120.654 120.500 0.017 0.000 2.196 459 R HA -0.254 4.085 4.340 -0.002 0.000 0.259 459 R C 1.565 177.754 176.300 -0.186 0.000 1.154 459 R CA 2.456 58.510 56.100 -0.078 0.000 0.976 459 R CB -0.401 29.873 30.300 -0.042 0.000 0.888 459 R HN 0.436 nan 8.270 nan 0.000 0.453 460 W N -0.552 120.747 121.300 -0.001 0.000 3.316 460 W HA 0.355 5.013 4.660 -0.002 0.000 0.327 460 W C 0.931 177.432 176.519 -0.030 0.000 1.232 460 W CA 0.335 57.687 57.345 0.011 0.000 1.805 460 W CB 0.547 30.030 29.460 0.039 0.000 1.090 460 W HN 0.408 nan 8.180 nan 0.000 0.654 461 G N 1.389 110.251 108.800 0.103 0.000 2.249 461 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.273 461 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.273 461 G C -0.014 174.901 174.900 0.026 0.000 1.036 461 G CA -0.209 44.922 45.100 0.052 0.000 0.824 461 G HN 0.199 nan 8.290 nan 0.000 0.504 462 L N -1.040 120.178 121.223 -0.008 0.000 2.371 462 L HA 0.463 4.801 4.340 -0.002 0.000 0.272 462 L C 1.015 177.834 176.870 -0.085 0.000 1.124 462 L CA -0.198 54.591 54.840 -0.086 0.000 0.816 462 L CB 1.114 43.041 42.059 -0.221 0.000 1.129 462 L HN 0.076 nan 8.230 nan 0.000 0.448 463 K N 2.938 123.280 120.400 -0.097 0.000 3.174 463 K HA 0.258 4.577 4.320 -0.002 0.000 0.207 463 K C -2.366 174.120 176.600 -0.190 0.000 1.190 463 K CA -1.297 54.906 56.287 -0.141 0.000 1.054 463 K CB 0.278 32.699 32.500 -0.131 0.000 1.154 463 K HN 0.331 nan 8.250 nan 0.000 0.495 464 P HA -0.021 nan 4.420 nan 0.000 0.274 464 P C -0.821 176.347 177.300 -0.220 0.000 1.246 464 P CA -0.162 62.888 63.100 -0.084 0.000 0.795 464 P CB 0.590 32.269 31.700 -0.035 0.000 1.006 465 Y N 0.360 120.601 120.300 -0.097 0.000 2.326 465 Y HA 0.350 4.899 4.550 -0.002 0.000 0.337 465 Y C 0.559 176.352 175.900 -0.179 0.000 1.023 465 Y CA -0.307 57.676 58.100 -0.194 0.000 1.143 465 Y CB 0.809 39.205 38.460 -0.107 0.000 1.183 465 Y HN 0.037 nan 8.280 nan 0.000 0.485 466 L N 5.527 126.654 121.223 -0.161 0.000 2.356 466 L HA 0.397 4.736 4.340 -0.002 0.000 0.264 466 L C -1.194 175.563 176.870 -0.188 0.000 1.029 466 L CA -0.423 54.359 54.840 -0.096 0.000 0.897 466 L CB 0.046 42.074 42.059 -0.053 0.000 1.256 466 L HN 0.491 nan 8.230 nan 0.000 0.444 467 F N 2.200 122.095 119.950 -0.093 0.000 2.438 467 F HA 0.264 4.789 4.527 -0.002 0.000 0.360 467 F C 0.456 176.291 175.800 0.058 0.000 1.118 467 F CA -0.434 57.549 58.000 -0.029 0.000 1.164 467 F CB 0.948 39.886 39.000 -0.103 0.000 1.131 467 F HN 0.040 nan 8.300 nan 0.000 0.527 468 V N 5.698 125.720 119.914 0.180 0.000 2.347 468 V HA 0.254 4.372 4.120 -0.002 0.000 0.280 468 V C -0.212 175.970 176.094 0.148 0.000 1.021 468 V CA -0.763 61.586 62.300 0.082 0.000 0.847 468 V CB 1.282 33.016 31.823 -0.148 0.000 0.990 468 V HN 0.369 nan 8.190 nan 0.000 0.444 469 L N 4.978 126.315 121.223 0.189 0.000 2.282 469 L HA 0.368 4.706 4.340 -0.002 0.000 0.287 469 L C 0.600 177.554 176.870 0.141 0.000 1.075 469 L CA 0.208 55.169 54.840 0.201 0.000 0.839 469 L CB 0.225 42.437 42.059 0.256 0.000 1.219 469 L HN 0.547 nan 8.230 nan 0.000 0.434 470 N N 3.055 121.840 118.700 0.141 0.000 2.555 470 N HA 0.040 4.779 4.740 -0.002 0.000 0.244 470 N C 0.112 175.691 175.510 0.115 0.000 1.114 470 N CA -0.080 53.063 53.050 0.155 0.000 0.963 470 N CB 0.299 38.919 38.487 0.220 0.000 1.276 470 N HN 0.533 nan 8.380 nan 0.000 0.510 471 N N 1.594 120.351 118.700 0.094 0.000 2.282 471 N HA 0.113 4.851 4.740 -0.002 0.000 0.240 471 N C -0.473 175.059 175.510 0.035 0.000 1.182 471 N CA -0.433 52.655 53.050 0.064 0.000 0.874 471 N CB 0.189 38.716 38.487 0.068 0.000 1.126 471 N HN 0.254 nan 8.380 nan 0.000 0.516 472 D N -1.253 119.165 120.400 0.030 0.000 2.835 472 D HA -0.059 4.580 4.640 -0.002 0.000 0.230 472 D C 0.410 176.671 176.300 -0.064 0.000 1.130 472 D CA 1.771 55.762 54.000 -0.014 0.000 0.738 472 D CB -1.203 39.588 40.800 -0.016 0.000 1.090 472 D HN 0.855 nan 8.370 nan 0.000 0.433 473 G N -1.153 107.603 108.800 -0.073 0.000 2.278 473 G HA2 0.104 4.062 3.960 -0.002 0.000 0.265 473 G HA3 0.104 4.062 3.960 -0.002 0.000 0.265 473 G C -1.415 173.467 174.900 -0.029 0.000 1.329 473 G CA -0.495 44.489 45.100 -0.193 0.000 1.017 473 G HN 0.146 nan 8.290 nan 0.000 0.472 474 Y N 2.095 122.401 120.300 0.010 0.000 2.691 474 Y HA 0.472 5.021 4.550 -0.002 0.000 0.338 474 Y C 2.066 177.973 175.900 0.012 0.000 1.148 474 Y CA -0.033 58.079 58.100 0.021 0.000 1.430 474 Y CB 0.193 38.678 38.460 0.042 0.000 1.303 474 Y HN 0.462 nan 8.280 nan 0.000 0.499 475 T N 2.175 116.820 114.554 0.152 0.000 2.812 475 T HA -0.163 4.186 4.350 -0.002 0.000 0.264 475 T C 2.158 176.879 174.700 0.034 0.000 1.042 475 T CA 1.114 63.257 62.100 0.071 0.000 1.140 475 T CB -0.103 68.798 68.868 0.054 0.000 0.870 475 T HN 0.703 nan 8.240 nan 0.000 0.445 476 I N 1.158 121.739 120.570 0.018 0.000 2.208 476 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 476 I C 2.402 178.506 176.117 -0.022 0.000 1.097 476 I CA 1.621 62.881 61.300 -0.068 0.000 1.363 476 I CB -0.040 37.896 38.000 -0.107 0.000 1.051 476 I HN 0.140 nan 8.210 nan 0.000 0.413 477 E N 0.821 121.057 120.200 0.060 0.000 2.072 477 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 477 E C 2.261 178.931 176.600 0.117 0.000 0.985 477 E CA 1.080 57.546 56.400 0.110 0.000 0.801 477 E CB -0.335 29.486 29.700 0.202 0.000 0.750 477 E HN 0.582 nan 8.360 nan 0.000 0.452 478 R N 0.482 121.036 120.500 0.090 0.000 2.103 478 R HA -0.112 4.226 4.340 -0.002 0.000 0.242 478 R C 2.624 178.927 176.300 0.005 0.000 1.142 478 R CA 1.131 57.252 56.100 0.034 0.000 0.960 478 R CB -0.459 29.846 30.300 0.008 0.000 0.858 478 R HN 0.174 nan 8.270 nan 0.000 0.439 479 L N 0.201 121.418 121.223 -0.011 0.000 2.141 479 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 479 L C 2.299 179.159 176.870 -0.017 0.000 1.094 479 L CA 1.126 55.943 54.840 -0.038 0.000 0.763 479 L CB -0.334 41.671 42.059 -0.089 0.000 0.908 479 L HN 0.209 nan 8.230 nan 0.000 0.437 480 I N -1.884 118.695 120.570 0.015 0.000 2.162 480 I HA -0.153 4.015 4.170 -0.002 0.000 0.238 480 I C 0.766 176.979 176.117 0.161 0.000 1.076 480 I CA 0.921 62.260 61.300 0.065 0.000 1.353 480 I CB 0.066 38.109 38.000 0.071 0.000 1.063 480 I HN 0.229 nan 8.210 nan 0.000 0.408 481 H N -0.885 118.222 119.070 0.062 0.000 3.123 481 H HA 0.438 4.993 4.556 -0.002 0.000 0.346 481 H C -0.231 175.180 175.328 0.138 0.000 1.138 481 H CA -0.177 55.927 56.048 0.092 0.000 1.273 481 H CB 1.458 31.283 29.762 0.105 0.000 1.926 481 H HN 0.266 nan 8.280 nan 0.000 0.524 482 G N 3.731 112.332 108.800 -0.332 0.000 2.401 482 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.283 482 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.283 482 G C 0.870 175.665 174.900 -0.175 0.000 1.117 482 G CA 0.609 45.569 45.100 -0.233 0.000 1.051 482 G HN 0.839 nan 8.290 nan 0.000 0.510 483 E N -0.346 119.765 120.200 -0.149 0.000 2.147 483 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 483 E C 2.146 178.675 176.600 -0.119 0.000 1.005 483 E CA 2.241 58.580 56.400 -0.103 0.000 0.810 483 E CB -0.013 29.634 29.700 -0.089 0.000 0.736 483 E HN 0.864 nan 8.360 nan 0.000 0.460 484 T N -2.649 111.811 114.554 -0.156 0.000 3.091 484 T HA 0.558 4.906 4.350 -0.002 0.000 0.277 484 T C 0.231 174.801 174.700 -0.216 0.000 0.996 484 T CA -0.045 61.963 62.100 -0.153 0.000 0.897 484 T CB 0.748 69.550 68.868 -0.110 0.000 1.109 484 T HN 0.295 nan 8.240 nan 0.000 0.534 485 A N 1.934 124.546 122.820 -0.347 0.000 2.498 485 A HA 0.255 4.573 4.320 -0.002 0.000 0.239 485 A C 1.647 178.940 177.584 -0.486 0.000 1.068 485 A CA -0.307 51.388 52.037 -0.570 0.000 0.766 485 A CB 0.277 18.531 19.000 -1.244 0.000 1.003 485 A HN 0.353 nan 8.150 nan 0.000 0.497 486 Q N 1.674 121.279 119.800 -0.325 0.000 2.291 486 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 486 Q C 1.379 177.332 176.000 -0.079 0.000 0.976 486 Q CA 2.399 58.110 55.803 -0.154 0.000 0.875 486 Q CB -0.275 28.426 28.738 -0.061 0.000 0.927 486 Q HN 1.025 nan 8.270 nan 0.000 0.450 487 Y N -0.612 119.704 120.300 0.027 0.000 2.333 487 Y HA 0.002 4.551 4.550 -0.002 0.000 0.290 487 Y C 1.292 177.240 175.900 0.080 0.000 1.144 487 Y CA 1.018 59.157 58.100 0.065 0.000 1.228 487 Y CB -0.801 37.715 38.460 0.095 0.000 0.985 487 Y HN 0.053 nan 8.280 nan 0.000 0.542 488 N N -0.285 118.434 118.700 0.030 0.000 2.461 488 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 488 N C -0.344 174.998 175.510 -0.280 0.000 1.134 488 N CA 0.293 53.359 53.050 0.026 0.000 0.878 488 N CB -0.219 38.295 38.487 0.044 0.000 0.972 488 N HN 0.273 nan 8.380 nan 0.000 0.456 489 C N 1.234 120.380 119.300 -0.256 0.000 2.364 489 C HA 0.648 5.107 4.460 -0.002 0.000 0.356 489 C C 0.790 175.579 174.990 -0.336 0.000 1.201 489 C CA -1.034 57.823 59.018 -0.268 0.000 2.227 489 C CB 0.217 27.866 27.740 -0.152 0.000 2.387 489 C HN 0.305 nan 8.230 nan 0.000 0.546 490 I N -0.063 120.332 120.570 -0.291 0.000 2.934 490 I HA 0.562 4.731 4.170 -0.002 0.000 0.306 490 I C -0.749 175.284 176.117 -0.140 0.000 1.110 490 I CA -0.699 60.446 61.300 -0.258 0.000 1.019 490 I CB 1.528 39.318 38.000 -0.350 0.000 1.227 490 I HN 0.507 nan 8.210 nan 0.000 0.434 491 Q N 3.262 123.015 119.800 -0.078 0.000 2.289 491 Q HA 0.204 4.542 4.340 -0.002 0.000 0.273 491 Q C -0.926 175.055 176.000 -0.032 0.000 1.029 491 Q CA 0.571 56.388 55.803 0.024 0.000 0.896 491 Q CB 0.263 29.114 28.738 0.188 0.000 1.182 491 Q HN 0.705 nan 8.270 nan 0.000 0.385 492 N N 3.712 122.432 118.700 0.033 0.000 2.492 492 N HA 0.180 4.919 4.740 -0.002 0.000 0.262 492 N C -1.350 174.302 175.510 0.236 0.000 1.202 492 N CA 0.132 53.201 53.050 0.032 0.000 0.926 492 N CB 0.468 38.958 38.487 0.005 0.000 1.078 492 N HN 0.465 nan 8.380 nan 0.000 0.454 493 W N 0.536 121.685 121.300 -0.252 0.000 2.761 493 W HA 0.308 4.966 4.660 -0.002 0.000 0.340 493 W C -0.304 175.949 176.519 -0.442 0.000 1.072 493 W CA -0.736 56.437 57.345 -0.286 0.000 1.215 493 W CB 0.828 30.172 29.460 -0.194 0.000 1.420 493 W HN 0.266 nan 8.180 nan 0.000 0.519 494 Q N 2.875 122.644 119.800 -0.052 0.000 2.613 494 Q HA 0.013 4.351 4.340 -0.002 0.000 0.228 494 Q C 0.823 176.805 176.000 -0.029 0.000 1.318 494 Q CA 0.361 56.116 55.803 -0.080 0.000 0.907 494 Q CB -0.359 28.337 28.738 -0.070 0.000 1.593 494 Q HN 0.682 nan 8.270 nan 0.000 0.559 495 H N 0.423 119.562 119.070 0.116 0.000 2.456 495 H HA -0.086 4.469 4.556 -0.002 0.000 0.296 495 H C 1.534 176.880 175.328 0.030 0.000 1.079 495 H CA 0.779 56.890 56.048 0.105 0.000 1.322 495 H CB 0.337 30.174 29.762 0.125 0.000 1.388 495 H HN 0.353 nan 8.280 nan 0.000 0.538 496 L N 0.513 121.807 121.223 0.119 0.000 2.376 496 L HA -0.093 4.246 4.340 -0.002 0.000 0.219 496 L C 1.697 178.561 176.870 -0.009 0.000 1.133 496 L CA 0.592 55.469 54.840 0.061 0.000 0.816 496 L CB -0.031 42.066 42.059 0.062 0.000 0.933 496 L HN 0.277 nan 8.230 nan 0.000 0.449 497 E N 0.250 120.419 120.200 -0.052 0.000 2.385 497 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 497 E C 2.316 178.761 176.600 -0.260 0.000 1.013 497 E CA 0.407 56.725 56.400 -0.136 0.000 0.866 497 E CB 0.007 29.626 29.700 -0.135 0.000 0.832 497 E HN 0.475 nan 8.360 nan 0.000 0.500 498 L N 0.274 121.350 121.223 -0.245 0.000 2.013 498 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 498 L C 2.450 179.025 176.870 -0.491 0.000 1.073 498 L CA 1.196 55.780 54.840 -0.427 0.000 0.753 498 L CB -0.599 41.373 42.059 -0.144 0.000 0.890 498 L HN 0.132 nan 8.230 nan 0.000 0.432 499 L N -0.459 120.550 121.223 -0.357 0.000 1.994 499 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 499 L C -0.087 176.468 176.870 -0.527 0.000 1.071 499 L CA 1.430 56.010 54.840 -0.433 0.000 0.745 499 L CB -1.775 39.919 42.059 -0.607 0.000 0.892 499 L HN 0.248 nan 8.230 nan 0.000 0.431 500 P HA -0.105 nan 4.420 nan 0.000 0.217 500 P C 1.510 178.669 177.300 -0.234 0.000 1.151 500 P CA 1.418 64.309 63.100 -0.348 0.000 0.828 500 P CB -0.177 31.409 31.700 -0.190 0.000 0.788 501 T N 0.067 114.428 114.554 -0.323 0.000 2.721 501 T HA -0.146 4.202 4.350 -0.002 0.000 0.268 501 T C 0.889 175.441 174.700 -0.246 0.000 1.038 501 T CA 1.317 63.210 62.100 -0.346 0.000 1.145 501 T CB -0.779 67.779 68.868 -0.516 0.000 0.858 501 T HN 0.020 nan 8.240 nan 0.000 0.459 502 F N 0.906 120.794 119.950 -0.103 0.000 2.663 502 F HA 0.456 4.981 4.527 -0.002 0.000 0.299 502 F C 1.767 177.525 175.800 -0.069 0.000 1.143 502 F CA -1.039 56.917 58.000 -0.074 0.000 1.387 502 F CB -0.917 38.047 39.000 -0.060 0.000 1.019 502 F HN 0.269 nan 8.300 nan 0.000 0.523 503 G N 0.156 108.989 108.800 0.056 0.000 2.143 503 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.248 503 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.248 503 G C 0.502 175.413 174.900 0.018 0.000 0.991 503 G CA -0.079 45.039 45.100 0.030 0.000 0.689 503 G HN 0.708 nan 8.290 nan 0.000 0.522 504 A N -0.769 122.037 122.820 -0.025 0.000 2.520 504 A HA 0.643 4.962 4.320 -0.002 0.000 0.245 504 A C 1.270 178.933 177.584 0.132 0.000 1.072 504 A CA 1.376 53.416 52.037 0.005 0.000 0.761 504 A CB 0.468 19.379 19.000 -0.148 0.000 1.004 504 A HN 0.279 nan 8.150 nan 0.000 0.499 505 K N 0.507 121.002 120.400 0.158 0.000 2.214 505 K HA 0.104 4.423 4.320 -0.002 0.000 0.201 505 K C -0.097 176.599 176.600 0.159 0.000 1.049 505 K CA 1.059 57.437 56.287 0.152 0.000 0.978 505 K CB 0.294 32.832 32.500 0.063 0.000 0.842 505 K HN 0.771 nan 8.250 nan 0.000 0.474 506 D N 0.215 120.702 120.400 0.144 0.000 2.440 506 D HA 0.276 4.915 4.640 -0.002 0.000 0.239 506 D C -1.188 175.181 176.300 0.116 0.000 1.084 506 D CA -0.600 53.426 54.000 0.044 0.000 0.843 506 D CB 0.309 41.114 40.800 0.007 0.000 1.097 506 D HN 0.079 nan 8.370 nan 0.000 0.531 507 Y N -0.187 120.083 120.300 -0.050 0.000 2.774 507 Y HA 0.545 5.094 4.550 -0.002 0.000 0.346 507 Y C -1.723 174.143 175.900 -0.057 0.000 1.222 507 Y CA -1.126 56.935 58.100 -0.065 0.000 1.088 507 Y CB 0.776 39.204 38.460 -0.053 0.000 1.354 507 Y HN 0.141 nan 8.280 nan 0.000 0.455 508 E N 0.994 121.235 120.200 0.068 0.000 2.293 508 E HA 0.788 5.137 4.350 -0.002 0.000 0.270 508 E C -1.592 175.122 176.600 0.190 0.000 0.879 508 E CA -1.416 54.997 56.400 0.021 0.000 0.756 508 E CB 2.541 32.238 29.700 -0.005 0.000 1.208 508 E HN 0.887 nan 8.360 nan 0.000 0.428 509 A N 2.053 124.982 122.820 0.182 0.000 2.375 509 A HA 0.592 4.911 4.320 -0.002 0.000 0.291 509 A C -0.659 176.966 177.584 0.068 0.000 1.160 509 A CA -0.671 51.446 52.037 0.133 0.000 0.747 509 A CB 0.728 19.832 19.000 0.174 0.000 1.170 509 A HN 0.399 nan 8.150 nan 0.000 0.458 510 V N 0.323 120.253 119.914 0.027 0.000 2.914 510 V HA 0.844 4.963 4.120 -0.002 0.000 0.314 510 V C -0.350 175.749 176.094 0.009 0.000 1.084 510 V CA -1.071 61.231 62.300 0.004 0.000 0.963 510 V CB 1.713 33.516 31.823 -0.034 0.000 1.025 510 V HN 1.006 nan 8.190 nan 0.000 0.432 511 R N 2.341 122.853 120.500 0.019 0.000 2.474 511 R HA 0.849 5.188 4.340 -0.002 0.000 0.295 511 R C -0.975 175.344 176.300 0.033 0.000 0.980 511 R CA -0.352 55.773 56.100 0.042 0.000 0.934 511 R CB 1.955 32.285 30.300 0.050 0.000 1.101 511 R HN 1.231 nan 8.270 nan 0.000 0.469 512 V N 0.865 120.823 119.914 0.073 0.000 2.735 512 V HA 0.578 4.697 4.120 -0.002 0.000 0.310 512 V C -0.412 175.745 176.094 0.105 0.000 1.061 512 V CA -0.474 61.881 62.300 0.092 0.000 0.913 512 V CB 2.205 34.116 31.823 0.146 0.000 1.005 512 V HN 0.882 nan 8.190 nan 0.000 0.428 513 S N 1.465 117.201 115.700 0.059 0.000 2.679 513 S HA 0.277 4.745 4.470 -0.002 0.000 0.258 513 S C 0.619 175.198 174.600 -0.035 0.000 1.068 513 S CA 0.440 58.653 58.200 0.021 0.000 1.115 513 S CB 0.575 63.779 63.200 0.008 0.000 1.078 513 S HN 1.273 nan 8.310 nan 0.000 0.603 514 T N -0.420 114.105 114.554 -0.048 0.000 2.896 514 T HA 0.440 4.789 4.350 -0.002 0.000 0.297 514 T C 1.243 175.825 174.700 -0.196 0.000 1.108 514 T CA 0.058 62.072 62.100 -0.142 0.000 1.004 514 T CB 1.377 70.183 68.868 -0.103 0.000 1.159 514 T HN 0.020 nan 8.240 nan 0.000 0.499 515 T N -0.068 114.216 114.554 -0.449 0.000 2.624 515 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 515 T C 2.355 176.997 174.700 -0.096 0.000 1.041 515 T CA 1.935 63.657 62.100 -0.629 0.000 1.159 515 T CB -1.606 66.749 68.868 -0.855 0.000 0.863 515 T HN 1.055 nan 8.240 nan 0.000 0.434 516 G N 1.583 110.342 108.800 -0.069 0.000 2.556 516 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.220 516 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.220 516 G C 1.512 176.438 174.900 0.043 0.000 1.156 516 G CA 1.209 46.317 45.100 0.014 0.000 0.766 516 G HN 0.689 nan 8.290 nan 0.000 0.583 517 E N -0.921 119.296 120.200 0.028 0.000 2.077 517 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 517 E C 2.042 178.681 176.600 0.064 0.000 0.989 517 E CA 0.735 57.153 56.400 0.029 0.000 0.800 517 E CB -0.259 29.453 29.700 0.020 0.000 0.746 517 E HN 0.615 nan 8.360 nan 0.000 0.452 518 W N 2.234 123.521 121.300 -0.021 0.000 2.315 518 W HA -0.228 4.430 4.660 -0.002 0.000 0.323 518 W C 1.558 178.110 176.519 0.055 0.000 1.233 518 W CA 1.571 58.949 57.345 0.054 0.000 1.267 518 W CB -0.424 29.167 29.460 0.219 0.000 1.160 518 W HN 0.082 nan 8.180 nan 0.000 0.474 519 N N 0.686 119.621 118.700 0.393 0.000 2.142 519 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 519 N C 1.799 177.347 175.510 0.063 0.000 1.023 519 N CA 1.307 54.521 53.050 0.273 0.000 0.852 519 N CB -0.870 37.806 38.487 0.314 0.000 0.998 519 N HN 0.133 nan 8.380 nan 0.000 0.424 520 K N 1.152 121.567 120.400 0.024 0.000 2.074 520 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 520 K C 1.981 178.504 176.600 -0.128 0.000 1.048 520 K CA 0.879 57.148 56.287 -0.030 0.000 0.926 520 K CB -0.386 32.097 32.500 -0.029 0.000 0.713 520 K HN 0.129 nan 8.250 nan 0.000 0.444 521 L N 0.743 121.810 121.223 -0.260 0.000 2.023 521 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 521 L C 2.418 178.832 176.870 -0.761 0.000 1.073 521 L CA 2.581 57.089 54.840 -0.552 0.000 0.745 521 L CB -0.992 40.659 42.059 -0.680 0.000 0.900 521 L HN 0.340 nan 8.230 nan 0.000 0.435 522 T N -4.392 109.778 114.554 -0.639 0.000 2.985 522 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 522 T C 1.678 176.442 174.700 0.106 0.000 1.076 522 T CA 1.183 63.040 62.100 -0.405 0.000 1.135 522 T CB -1.192 67.383 68.868 -0.488 0.000 0.890 522 T HN 0.533 nan 8.240 nan 0.000 0.480 523 T N -0.655 113.931 114.554 0.054 0.000 3.113 523 T HA 0.045 4.394 4.350 -0.002 0.000 0.256 523 T C 0.662 175.431 174.700 0.114 0.000 1.131 523 T CA -0.106 62.070 62.100 0.127 0.000 1.074 523 T CB -0.557 68.377 68.868 0.109 0.000 0.944 523 T HN 0.464 nan 8.240 nan 0.000 0.516 524 D N 2.355 122.799 120.400 0.074 0.000 2.443 524 D HA -0.053 4.586 4.640 -0.002 0.000 0.239 524 D C 1.122 177.533 176.300 0.186 0.000 1.136 524 D CA 0.266 54.325 54.000 0.099 0.000 0.879 524 D CB 1.055 41.891 40.800 0.059 0.000 1.195 524 D HN 0.701 nan 8.370 nan 0.000 0.443 525 E N 2.875 123.159 120.200 0.140 0.000 2.340 525 E HA -0.060 4.288 4.350 -0.002 0.000 0.194 525 E C 1.135 177.820 176.600 0.142 0.000 0.996 525 E CA -0.004 56.478 56.400 0.137 0.000 0.869 525 E CB 0.220 29.971 29.700 0.086 0.000 0.835 525 E HN 0.223 nan 8.360 nan 0.000 0.493 526 K N 0.892 121.376 120.400 0.139 0.000 2.026 526 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 526 K C 1.895 178.604 176.600 0.183 0.000 1.048 526 K CA 1.131 57.492 56.287 0.123 0.000 0.929 526 K CB -0.741 31.815 32.500 0.093 0.000 0.713 526 K HN 0.199 nan 8.250 nan 0.000 0.439 527 F N 2.945 122.952 119.950 0.095 0.000 2.120 527 F HA -0.267 4.259 4.527 -0.002 0.000 0.300 527 F C 2.169 178.158 175.800 0.316 0.000 1.095 527 F CA 1.745 59.843 58.000 0.165 0.000 1.249 527 F CB -0.167 38.914 39.000 0.135 0.000 0.995 527 F HN 0.127 nan 8.300 nan 0.000 0.480 528 Q N -0.670 119.341 119.800 0.351 0.000 2.291 528 Q HA -0.131 4.207 4.340 -0.002 0.000 0.205 528 Q C 0.171 176.230 176.000 0.099 0.000 0.970 528 Q CA 0.788 56.713 55.803 0.204 0.000 0.876 528 Q CB -0.290 28.533 28.738 0.142 0.000 0.935 528 Q HN 0.296 nan 8.270 nan 0.000 0.455 529 D N 1.474 121.933 120.400 0.098 0.000 2.256 529 D HA -0.002 4.637 4.640 -0.002 0.000 0.250 529 D C -0.430 175.903 176.300 0.056 0.000 1.093 529 D CA -0.476 53.560 54.000 0.060 0.000 0.882 529 D CB 0.605 41.426 40.800 0.034 0.000 1.185 529 D HN 0.103 nan 8.370 nan 0.000 0.437 530 N N 2.074 120.806 118.700 0.052 0.000 3.245 530 N HA -0.023 4.715 4.740 -0.002 0.000 0.296 530 N C 0.309 175.772 175.510 -0.077 0.000 1.254 530 N CA -0.233 52.801 53.050 -0.027 0.000 1.190 530 N CB -0.033 38.488 38.487 0.056 0.000 1.460 530 N HN 0.290 nan 8.380 nan 0.000 0.538 531 T N -2.154 112.344 114.554 -0.095 0.000 3.060 531 T HA 0.122 4.470 4.350 -0.002 0.000 0.249 531 T C 0.703 175.352 174.700 -0.086 0.000 1.079 531 T CA -0.258 61.802 62.100 -0.067 0.000 1.013 531 T CB 0.261 69.105 68.868 -0.041 0.000 0.975 531 T HN 0.640 nan 8.240 nan 0.000 0.518 532 R N -0.421 119.992 120.500 -0.145 0.000 2.690 532 R HA 0.565 4.903 4.340 -0.002 0.000 0.269 532 R C -1.500 174.672 176.300 -0.214 0.000 1.037 532 R CA -1.094 54.928 56.100 -0.131 0.000 0.877 532 R CB 0.591 30.836 30.300 -0.091 0.000 1.255 532 R HN 0.139 nan 8.270 nan 0.000 0.467 533 I N 1.454 121.942 120.570 -0.137 0.000 2.692 533 I HA 0.159 4.327 4.170 -0.002 0.000 0.284 533 I C -0.455 175.567 176.117 -0.159 0.000 1.159 533 I CA 0.147 61.354 61.300 -0.155 0.000 1.423 533 I CB 0.351 38.313 38.000 -0.063 0.000 1.380 533 I HN 0.582 nan 8.210 nan 0.000 0.580 534 R N 6.668 127.017 120.500 -0.251 0.000 2.673 534 R HA 0.579 4.918 4.340 -0.002 0.000 0.281 534 R C -1.596 174.599 176.300 -0.174 0.000 0.991 534 R CA -0.875 55.109 56.100 -0.193 0.000 0.896 534 R CB 2.141 32.258 30.300 -0.306 0.000 1.201 534 R HN 0.546 nan 8.270 nan 0.000 0.457 535 L N 3.359 124.523 121.223 -0.098 0.000 2.333 535 L HA 0.578 4.917 4.340 -0.002 0.000 0.280 535 L C -1.457 175.335 176.870 -0.129 0.000 1.004 535 L CA -0.822 53.954 54.840 -0.108 0.000 0.820 535 L CB 1.262 43.302 42.059 -0.031 0.000 1.247 535 L HN 0.540 nan 8.230 nan 0.000 0.416 536 I N 4.518 124.942 120.570 -0.243 0.000 2.382 536 I HA 0.325 4.494 4.170 -0.002 0.000 0.285 536 I C -0.166 175.932 176.117 -0.032 0.000 1.007 536 I CA -0.147 61.027 61.300 -0.209 0.000 1.142 536 I CB 1.699 39.389 38.000 -0.516 0.000 1.289 536 I HN 0.524 nan 8.210 nan 0.000 0.453 537 E N 6.063 126.292 120.200 0.048 0.000 2.115 537 E HA 0.482 4.831 4.350 -0.002 0.000 0.282 537 E C -1.391 175.305 176.600 0.159 0.000 0.987 537 E CA -0.454 56.017 56.400 0.117 0.000 0.797 537 E CB 1.135 30.930 29.700 0.159 0.000 1.086 537 E HN 0.399 nan 8.360 nan 0.000 0.397 538 V N 6.455 126.491 119.914 0.204 0.000 2.334 538 V HA 0.233 4.352 4.120 -0.002 0.000 0.281 538 V C 0.006 176.203 176.094 0.171 0.000 1.016 538 V CA -0.772 61.675 62.300 0.244 0.000 0.832 538 V CB 1.236 33.283 31.823 0.374 0.000 0.999 538 V HN 0.775 nan 8.190 nan 0.000 0.439 539 M N 6.671 126.349 119.600 0.130 0.000 2.146 539 M HA 0.530 5.008 4.480 -0.002 0.000 0.352 539 M C -0.669 175.666 176.300 0.059 0.000 1.343 539 M CA 0.182 55.535 55.300 0.090 0.000 1.115 539 M CB 0.497 33.137 32.600 0.066 0.000 1.657 539 M HN 0.403 nan 8.290 nan 0.000 0.471 540 L N 4.478 125.734 121.223 0.055 0.000 2.350 540 L HA 0.597 4.936 4.340 -0.002 0.000 0.260 540 L C -2.220 174.663 176.870 0.022 0.000 1.015 540 L CA -1.992 52.867 54.840 0.031 0.000 0.821 540 L CB 2.413 44.498 42.059 0.043 0.000 1.370 540 L HN 0.426 nan 8.230 nan 0.000 0.416 541 P HA 0.086 nan 4.420 nan 0.000 0.268 541 P C 0.417 177.723 177.300 0.010 0.000 1.205 541 P CA -0.111 62.991 63.100 0.003 0.000 0.771 541 P CB 0.629 32.325 31.700 -0.007 0.000 0.858 542 T N 1.528 116.084 114.554 0.003 0.000 2.653 542 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 542 T C 1.371 176.072 174.700 0.001 0.000 1.035 542 T CA 1.552 63.653 62.100 0.000 0.000 1.154 542 T CB -0.350 68.509 68.868 -0.015 0.000 0.862 542 T HN 0.379 nan 8.240 nan 0.000 0.441 543 M N 1.098 120.695 119.600 -0.006 0.000 2.453 543 M HA 0.284 4.762 4.480 -0.002 0.000 0.239 543 M C -0.013 176.285 176.300 -0.004 0.000 1.151 543 M CA -0.430 54.865 55.300 -0.009 0.000 0.989 543 M CB -0.621 31.968 32.600 -0.019 0.000 1.548 543 M HN 0.105 nan 8.290 nan 0.000 0.479 544 D N 1.813 122.218 120.400 0.007 0.000 2.312 544 D HA 0.523 5.162 4.640 -0.002 0.000 0.252 544 D C -0.896 175.423 176.300 0.033 0.000 1.150 544 D CA 0.131 54.140 54.000 0.015 0.000 0.870 544 D CB 0.975 41.784 40.800 0.015 0.000 1.153 544 D HN 0.279 nan 8.370 nan 0.000 0.457 545 A N 3.999 126.836 122.820 0.028 0.000 2.539 545 A HA 0.690 5.009 4.320 -0.002 0.000 0.296 545 A C -2.713 174.898 177.584 0.045 0.000 1.073 545 A CA -1.348 50.706 52.037 0.028 0.000 0.700 545 A CB 1.497 20.470 19.000 -0.045 0.000 1.296 545 A HN 0.524 nan 8.150 nan 0.000 0.405 546 P HA 0.144 nan 4.420 nan 0.000 0.272 546 P C 0.942 178.240 177.300 -0.005 0.000 1.223 546 P CA 0.077 63.216 63.100 0.065 0.000 0.784 546 P CB 1.255 32.991 31.700 0.060 0.000 0.923 547 S N 1.991 117.694 115.700 0.006 0.000 2.365 547 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 547 S C 1.726 176.306 174.600 -0.032 0.000 1.039 547 S CA 1.901 60.093 58.200 -0.013 0.000 1.033 547 S CB -0.923 62.277 63.200 0.001 0.000 0.887 547 S HN 0.680 nan 8.310 nan 0.000 0.447 548 N N 1.869 120.561 118.700 -0.012 0.000 2.094 548 N HA -0.157 4.582 4.740 -0.002 0.000 0.191 548 N C 1.758 177.225 175.510 -0.072 0.000 1.023 548 N CA 1.588 54.642 53.050 0.006 0.000 0.857 548 N CB -1.128 37.401 38.487 0.070 0.000 1.013 548 N HN 0.457 nan 8.380 nan 0.000 0.426 549 L N 1.005 122.105 121.223 -0.206 0.000 2.056 549 L HA -0.009 4.329 4.340 -0.002 0.000 0.207 549 L C 2.315 178.947 176.870 -0.397 0.000 1.078 549 L CA 1.070 55.532 54.840 -0.630 0.000 0.749 549 L CB -0.786 40.844 42.059 -0.714 0.000 0.901 549 L HN 0.029 nan 8.230 nan 0.000 0.433 550 V N 0.115 119.898 119.914 -0.217 0.000 2.282 550 V HA -0.381 3.738 4.120 -0.002 0.000 0.249 550 V C 2.588 178.608 176.094 -0.123 0.000 1.057 550 V CA 2.419 64.633 62.300 -0.144 0.000 1.032 550 V CB -0.830 30.943 31.823 -0.083 0.000 0.645 550 V HN 0.497 nan 8.190 nan 0.000 0.447 551 K N -0.252 120.086 120.400 -0.103 0.000 2.001 551 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 551 K C 2.288 178.843 176.600 -0.075 0.000 1.048 551 K CA 1.596 57.842 56.287 -0.068 0.000 0.932 551 K CB -0.325 32.148 32.500 -0.045 0.000 0.715 551 K HN 0.343 nan 8.250 nan 0.000 0.437 552 Q N 1.314 121.048 119.800 -0.111 0.000 2.152 552 Q HA -0.162 4.176 4.340 -0.002 0.000 0.206 552 Q C 1.901 177.839 176.000 -0.104 0.000 0.985 552 Q CA 2.034 57.782 55.803 -0.093 0.000 0.863 552 Q CB -0.373 28.288 28.738 -0.127 0.000 0.904 552 Q HN 0.338 nan 8.270 nan 0.000 0.422 553 A N -0.079 122.631 122.820 -0.184 0.000 1.978 553 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 553 A C 1.970 179.533 177.584 -0.035 0.000 1.170 553 A CA 1.745 53.708 52.037 -0.123 0.000 0.636 553 A CB -0.510 18.403 19.000 -0.146 0.000 0.810 553 A HN 0.613 nan 8.150 nan 0.000 0.448 554 Q N -0.522 119.256 119.800 -0.036 0.000 2.096 554 Q HA 0.039 4.378 4.340 -0.002 0.000 0.197 554 Q C 2.036 178.041 176.000 0.009 0.000 0.964 554 Q CA 1.139 56.938 55.803 -0.007 0.000 0.838 554 Q CB -0.278 28.453 28.738 -0.013 0.000 0.906 554 Q HN 0.658 nan 8.270 nan 0.000 0.444 555 L N 0.137 121.364 121.223 0.006 0.000 2.046 555 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 555 L C 2.408 179.301 176.870 0.038 0.000 1.077 555 L CA 1.243 56.095 54.840 0.020 0.000 0.747 555 L CB -0.682 41.385 42.059 0.013 0.000 0.896 555 L HN 0.239 nan 8.230 nan 0.000 0.432 556 T N -0.061 114.527 114.554 0.058 0.000 2.708 556 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 556 T C 2.039 176.770 174.700 0.051 0.000 1.037 556 T CA 1.394 63.543 62.100 0.082 0.000 1.146 556 T CB -0.281 68.683 68.868 0.160 0.000 0.865 556 T HN 0.449 nan 8.240 nan 0.000 0.435 557 A N 1.688 124.535 122.820 0.044 0.000 1.865 557 A HA 0.041 4.360 4.320 -0.002 0.000 0.217 557 A C 2.692 180.292 177.584 0.026 0.000 1.191 557 A CA 2.119 54.180 52.037 0.039 0.000 0.623 557 A CB -1.325 17.714 19.000 0.065 0.000 0.826 557 A HN 0.521 nan 8.150 nan 0.000 0.444 558 A N -0.925 121.913 122.820 0.029 0.000 1.958 558 A HA -0.178 4.140 4.320 -0.002 0.000 0.221 558 A C 2.276 179.873 177.584 0.022 0.000 1.178 558 A CA 2.596 54.648 52.037 0.025 0.000 0.642 558 A CB -1.345 17.671 19.000 0.026 0.000 0.816 558 A HN 0.516 nan 8.150 nan 0.000 0.453 559 T N 0.274 114.844 114.554 0.027 0.000 2.857 559 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 559 T C 1.677 176.383 174.700 0.010 0.000 1.048 559 T CA 1.321 63.438 62.100 0.029 0.000 1.139 559 T CB -0.290 68.606 68.868 0.046 0.000 0.874 559 T HN 0.580 nan 8.240 nan 0.000 0.455 560 N N 1.839 120.538 118.700 -0.002 0.000 2.305 560 N HA 0.168 4.907 4.740 -0.002 0.000 0.179 560 N C 0.902 176.392 175.510 -0.033 0.000 1.019 560 N CA 0.326 53.363 53.050 -0.023 0.000 0.869 560 N CB -0.361 38.104 38.487 -0.037 0.000 1.000 560 N HN 0.364 nan 8.380 nan 0.000 0.431 561 A N 1.503 124.303 122.820 -0.033 0.000 2.444 561 A HA 0.343 4.661 4.320 -0.002 0.000 0.273 561 A C 0.342 177.917 177.584 -0.015 0.000 1.136 561 A CA 0.303 52.319 52.037 -0.035 0.000 0.799 561 A CB 0.007 18.992 19.000 -0.024 0.000 1.081 561 A HN 0.135 nan 8.150 nan 0.000 0.509 562 K N 1.652 122.042 120.400 -0.017 0.000 2.507 562 K HA 0.452 4.771 4.320 -0.002 0.000 0.284 562 K C -0.590 176.006 176.600 -0.008 0.000 1.038 562 K CA -1.063 55.219 56.287 -0.009 0.000 0.903 562 K CB 1.434 33.927 32.500 -0.011 0.000 1.531 562 K HN 0.785 nan 8.250 nan 0.000 0.430 563 N N 0.000 118.697 118.700 -0.005 0.000 1.763 563 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 563 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 563 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 563 N HN 0.000 nan 8.380 nan 0.000 0.667