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 2w0u_1_C DATA FIRST_RESID 4 DATA SEQUENCE RLICINDYEQ HAKSVLPKSI YDYYRSGAND EETLADNIAA FSRWKLYPRM DATA SEQUENCE LRNVAETDLS TSVLGQRVSM PICVGATAMQ RMAHVDGELA TVRACQSLGT DATA SEQUENCE GMMLSSWATS SIEEVAEAGP EALRWLQLYI YKDREVTKKL VRQAEKMGYK DATA SEQUENCE AIFVTVDTPY LGNRLDDVRN RFXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GLAAYVAKAI DPSISWEDIK WLRRLTSLPI VAKGILRGDD AREAVKHGLN DATA SEQUENCE GILVSNHGAR QLDGVPATID VLPEIVEAVE GKVEVFLDGG VRKGTDVLKA DATA SEQUENCE LALGAKAVFV GRPIVWGLAF QGEKGVQDVL EILKEEFRLA MALSGCQNVK DATA SEQUENCE VIDKTLVRKN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.240 176.300 -0.100 0.000 0.893 4 R CA 0.000 56.117 56.100 0.029 0.000 0.921 4 R CB 0.000 30.351 30.300 0.085 0.000 0.687 5 L N 0.233 121.336 121.223 -0.199 0.000 0.590 5 L HA -0.219 4.121 4.340 0.000 0.000 0.356 5 L C 0.905 177.735 176.870 -0.066 0.000 1.004 5 L CA 0.911 55.592 54.840 -0.265 0.000 1.223 5 L CB -0.237 41.388 42.059 -0.724 0.000 0.012 5 L HN 0.299 nan 8.230 nan 0.000 0.094 6 I N -0.230 120.308 120.570 -0.054 0.000 2.429 6 I HA 0.014 4.184 4.170 0.000 0.000 0.247 6 I C 1.112 177.250 176.117 0.035 0.000 1.099 6 I CA 1.534 62.833 61.300 -0.003 0.000 1.422 6 I CB 0.129 38.119 38.000 -0.016 0.000 1.112 6 I HN 0.798 nan 8.210 nan 0.000 0.430 7 C N -1.832 117.496 119.300 0.047 0.000 2.973 7 C HA 0.537 4.997 4.460 0.000 0.000 0.329 7 C C 1.524 176.601 174.990 0.146 0.000 1.327 7 C CA -1.021 58.039 59.018 0.069 0.000 1.632 7 C CB 0.970 28.732 27.740 0.037 0.000 2.098 7 C HN 0.277 nan 8.230 nan 0.000 0.469 8 I N 1.648 122.285 120.570 0.111 0.000 2.286 8 I HA -0.103 4.068 4.170 0.000 0.000 0.248 8 I C 2.215 178.442 176.117 0.183 0.000 1.115 8 I CA 1.470 62.857 61.300 0.145 0.000 1.392 8 I CB -0.584 37.457 38.000 0.069 0.000 1.065 8 I HN 0.712 nan 8.210 nan 0.000 0.418 9 N N 0.666 119.430 118.700 0.107 0.000 2.149 9 N HA -0.194 4.547 4.740 0.000 0.000 0.188 9 N C 1.457 176.981 175.510 0.023 0.000 1.019 9 N CA 1.309 54.399 53.050 0.065 0.000 0.857 9 N CB -0.414 38.097 38.487 0.040 0.000 0.997 9 N HN 0.331 nan 8.380 nan 0.000 0.426 10 D N -0.476 119.934 120.400 0.016 0.000 2.149 10 D HA -0.144 4.496 4.640 0.000 0.000 0.198 10 D C 1.738 177.966 176.300 -0.119 0.000 0.990 10 D CA 0.893 54.849 54.000 -0.073 0.000 0.839 10 D CB -0.399 40.321 40.800 -0.133 0.000 0.948 10 D HN 0.384 nan 8.370 nan 0.000 0.460 11 Y N 1.149 121.389 120.300 -0.100 0.000 2.224 11 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 11 Y C 2.504 178.348 175.900 -0.094 0.000 1.146 11 Y CA 1.323 59.382 58.100 -0.069 0.000 1.182 11 Y CB -0.046 38.429 38.460 0.024 0.000 0.983 11 Y HN 0.017 nan 8.280 nan 0.000 0.524 12 E N 0.121 120.229 120.200 -0.153 0.000 2.051 12 E HA -0.295 4.055 4.350 0.000 0.000 0.192 12 E C 2.000 178.334 176.600 -0.444 0.000 0.991 12 E CA 1.452 57.410 56.400 -0.736 0.000 0.799 12 E CB -0.051 29.210 29.700 -0.730 0.000 0.748 12 E HN 0.520 nan 8.360 nan 0.000 0.449 13 Q N -0.863 118.794 119.800 -0.237 0.000 2.135 13 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 13 Q C 2.001 177.901 176.000 -0.166 0.000 0.981 13 Q CA 1.927 57.611 55.803 -0.199 0.000 0.856 13 Q CB -0.204 28.460 28.738 -0.123 0.000 0.902 13 Q HN 0.442 nan 8.270 nan 0.000 0.425 14 H N -0.502 118.473 119.070 -0.158 0.000 2.389 14 H HA -0.012 4.544 4.556 0.000 0.000 0.299 14 H C 1.804 177.118 175.328 -0.023 0.000 1.081 14 H CA 1.439 57.452 56.048 -0.059 0.000 1.345 14 H CB 0.001 29.777 29.762 0.023 0.000 1.393 14 H HN 0.277 nan 8.280 nan 0.000 0.520 15 A N 0.820 123.681 122.820 0.068 0.000 1.940 15 A HA -0.220 4.100 4.320 0.000 0.000 0.219 15 A C 2.267 179.755 177.584 -0.160 0.000 1.176 15 A CA 1.834 53.923 52.037 0.088 0.000 0.631 15 A CB -0.611 18.495 19.000 0.177 0.000 0.814 15 A HN 0.502 nan 8.150 nan 0.000 0.446 16 K N -0.337 119.756 120.400 -0.510 0.000 2.103 16 K HA -0.124 4.196 4.320 0.000 0.000 0.207 16 K C 2.280 178.618 176.600 -0.437 0.000 1.048 16 K CA 1.617 57.387 56.287 -0.860 0.000 0.930 16 K CB -0.156 31.798 32.500 -0.911 0.000 0.716 16 K HN 0.453 nan 8.250 nan 0.000 0.444 17 S N -0.172 115.327 115.700 -0.334 0.000 2.329 17 S HA -0.093 4.377 4.470 0.000 0.000 0.215 17 S C 1.831 176.310 174.600 -0.200 0.000 1.031 17 S CA 1.210 59.248 58.200 -0.269 0.000 0.985 17 S CB -0.135 62.867 63.200 -0.329 0.000 0.917 17 S HN 0.111 nan 8.310 nan 0.000 0.441 18 V N 1.864 121.641 119.914 -0.229 0.000 2.594 18 V HA -0.039 4.081 4.120 0.000 0.000 0.253 18 V C 0.763 176.878 176.094 0.034 0.000 1.069 18 V CA 1.132 63.386 62.300 -0.077 0.000 1.082 18 V CB -0.677 31.143 31.823 -0.004 0.000 0.680 18 V HN 0.283 nan 8.190 nan 0.000 0.469 19 L N 1.686 122.950 121.223 0.070 0.000 2.325 19 L HA 0.390 4.730 4.340 0.000 0.000 0.279 19 L C -2.098 174.847 176.870 0.124 0.000 1.054 19 L CA -1.926 53.013 54.840 0.165 0.000 0.804 19 L CB 0.958 43.214 42.059 0.329 0.000 1.200 19 L HN 0.028 nan 8.230 nan 0.000 0.436 20 P HA -0.023 nan 4.420 nan 0.000 0.268 20 P C 0.253 177.649 177.300 0.160 0.000 1.204 20 P CA -0.221 62.946 63.100 0.112 0.000 0.768 20 P CB 0.873 32.635 31.700 0.104 0.000 0.842 21 K N 2.123 122.600 120.400 0.129 0.000 2.097 21 K HA -0.255 4.065 4.320 0.000 0.000 0.214 21 K C 1.936 178.655 176.600 0.198 0.000 1.052 21 K CA 2.381 58.770 56.287 0.170 0.000 0.932 21 K CB -0.479 32.089 32.500 0.113 0.000 0.716 21 K HN 0.412 nan 8.250 nan 0.000 0.455 22 S N 0.190 115.989 115.700 0.164 0.000 2.382 22 S HA -0.095 4.375 4.470 0.000 0.000 0.228 22 S C 1.939 176.651 174.600 0.187 0.000 1.027 22 S CA 1.182 59.486 58.200 0.173 0.000 0.991 22 S CB -0.115 63.206 63.200 0.202 0.000 0.823 22 S HN 0.350 nan 8.310 nan 0.000 0.469 23 I N -0.283 120.424 120.570 0.229 0.000 2.277 23 I HA -0.044 4.126 4.170 0.000 0.000 0.243 23 I C 2.213 178.447 176.117 0.195 0.000 1.094 23 I CA 1.146 62.569 61.300 0.205 0.000 1.393 23 I CB -0.520 37.620 38.000 0.234 0.000 1.078 23 I HN 0.364 nan 8.210 nan 0.000 0.417 24 Y N 2.297 122.727 120.300 0.217 0.000 2.128 24 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 24 Y C 2.131 178.173 175.900 0.236 0.000 1.154 24 Y CA 1.845 60.130 58.100 0.308 0.000 1.149 24 Y CB -0.429 38.145 38.460 0.191 0.000 0.976 24 Y HN 0.190 nan 8.280 nan 0.000 0.505 25 D N -0.696 119.726 120.400 0.036 0.000 2.116 25 D HA -0.271 4.369 4.640 0.000 0.000 0.193 25 D C 1.998 178.194 176.300 -0.172 0.000 0.998 25 D CA 1.936 55.877 54.000 -0.099 0.000 0.836 25 D CB -0.979 39.823 40.800 0.004 0.000 0.951 25 D HN 0.567 nan 8.370 nan 0.000 0.449 26 Y N 0.379 120.475 120.300 -0.340 0.000 2.151 26 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 26 Y C 1.974 177.696 175.900 -0.297 0.000 1.166 26 Y CA 1.578 59.369 58.100 -0.515 0.000 1.163 26 Y CB -0.554 37.321 38.460 -0.975 0.000 0.974 26 Y HN -0.014 nan 8.280 nan 0.000 0.511 27 Y N 0.056 120.158 120.300 -0.330 0.000 2.286 27 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 27 Y C 2.829 178.571 175.900 -0.262 0.000 1.124 27 Y CA 1.457 59.338 58.100 -0.365 0.000 1.178 27 Y CB -0.670 37.727 38.460 -0.105 0.000 1.010 27 Y HN 0.097 nan 8.280 nan 0.000 0.536 28 R N 0.202 120.678 120.500 -0.040 0.000 2.093 28 R HA 0.001 4.341 4.340 0.000 0.000 0.224 28 R C 0.654 176.912 176.300 -0.071 0.000 1.101 28 R CA 0.515 56.594 56.100 -0.035 0.000 0.979 28 R CB -0.238 29.834 30.300 -0.381 0.000 0.877 28 R HN 0.138 nan 8.270 nan 0.000 0.441 29 S N 0.050 115.667 115.700 -0.138 0.000 2.558 29 S HA 0.165 4.635 4.470 0.000 0.000 0.291 29 S C 0.343 174.901 174.600 -0.071 0.000 1.306 29 S CA 0.134 58.273 58.200 -0.102 0.000 1.056 29 S CB 1.309 64.433 63.200 -0.127 0.000 0.836 29 S HN 0.484 nan 8.310 nan 0.000 0.504 30 G N 0.530 109.309 108.800 -0.034 0.000 2.702 30 G HA2 0.697 4.657 3.960 0.000 0.000 0.254 30 G HA3 0.697 4.657 3.960 0.000 0.000 0.254 30 G C -0.656 174.230 174.900 -0.023 0.000 1.380 30 G CA -0.432 44.658 45.100 -0.017 0.000 1.042 30 G HN 0.931 nan 8.290 nan 0.000 0.557 31 A N -0.928 121.885 122.820 -0.012 0.000 2.303 31 A HA 0.611 4.931 4.320 0.000 0.000 0.317 31 A C 0.968 178.547 177.584 -0.009 0.000 1.149 31 A CA -0.075 51.952 52.037 -0.016 0.000 0.822 31 A CB 0.239 19.229 19.000 -0.016 0.000 1.131 31 A HN 0.870 nan 8.150 nan 0.000 0.493 32 N N 0.571 119.264 118.700 -0.011 0.000 1.211 32 N HA -0.249 4.491 4.740 0.000 0.000 0.135 32 N C -0.148 175.362 175.510 -0.001 0.000 0.603 32 N CA 2.062 55.108 53.050 -0.007 0.000 0.964 32 N CB -0.818 37.665 38.487 -0.005 0.000 1.307 32 N HN 0.779 nan 8.380 nan 0.000 0.501 33 D N 2.649 123.051 120.400 0.003 0.000 2.328 33 D HA 0.091 4.731 4.640 0.000 0.000 0.226 33 D C -0.033 176.274 176.300 0.012 0.000 1.066 33 D CA 0.454 54.459 54.000 0.007 0.000 0.861 33 D CB -0.307 40.498 40.800 0.008 0.000 0.912 33 D HN 0.441 nan 8.370 nan 0.000 0.521 34 E N -0.502 119.705 120.200 0.011 0.000 2.513 34 E HA -0.272 4.078 4.350 0.000 0.000 0.257 34 E C 0.647 177.262 176.600 0.024 0.000 1.098 34 E CA 0.305 56.715 56.400 0.017 0.000 0.752 34 E CB -1.228 28.483 29.700 0.018 0.000 1.324 34 E HN 0.429 nan 8.360 nan 0.000 0.403 35 E N -0.320 119.893 120.200 0.022 0.000 2.047 35 E HA -0.126 4.224 4.350 0.000 0.000 0.191 35 E C 1.913 178.532 176.600 0.032 0.000 0.987 35 E CA 1.746 58.161 56.400 0.025 0.000 0.799 35 E CB 0.065 29.778 29.700 0.020 0.000 0.752 35 E HN 0.288 nan 8.360 nan 0.000 0.449 36 T N 1.380 115.953 114.554 0.032 0.000 2.867 36 T HA -0.116 4.234 4.350 0.000 0.000 0.268 36 T C 1.810 176.539 174.700 0.048 0.000 1.057 36 T CA 0.523 62.646 62.100 0.038 0.000 1.136 36 T CB -0.162 68.728 68.868 0.036 0.000 0.874 36 T HN 0.022 nan 8.240 nan 0.000 0.466 37 L N 1.550 122.801 121.223 0.046 0.000 1.989 37 L HA -0.069 4.271 4.340 0.000 0.000 0.211 37 L C 2.667 179.579 176.870 0.070 0.000 1.071 37 L CA 2.045 56.919 54.840 0.056 0.000 0.749 37 L CB -0.865 41.221 42.059 0.045 0.000 0.890 37 L HN 0.241 nan 8.230 nan 0.000 0.431 38 A N -1.293 121.564 122.820 0.061 0.000 1.933 38 A HA -0.251 4.069 4.320 0.000 0.000 0.218 38 A C 2.092 179.721 177.584 0.076 0.000 1.175 38 A CA 1.853 53.931 52.037 0.068 0.000 0.628 38 A CB -0.868 18.165 19.000 0.054 0.000 0.814 38 A HN 0.552 nan 8.150 nan 0.000 0.444 39 D N -0.178 120.261 120.400 0.064 0.000 2.178 39 D HA -0.111 4.529 4.640 0.000 0.000 0.202 39 D C 1.640 177.984 176.300 0.072 0.000 0.974 39 D CA 0.940 54.976 54.000 0.060 0.000 0.841 39 D CB -0.223 40.602 40.800 0.042 0.000 0.953 39 D HN 0.312 nan 8.370 nan 0.000 0.478 40 N N 0.113 118.864 118.700 0.085 0.000 2.149 40 N HA -0.132 4.608 4.740 0.000 0.000 0.188 40 N C 1.633 177.275 175.510 0.220 0.000 1.019 40 N CA 0.657 53.775 53.050 0.114 0.000 0.857 40 N CB -0.094 38.468 38.487 0.125 0.000 0.997 40 N HN 0.281 nan 8.380 nan 0.000 0.426 41 I N 0.641 121.338 120.570 0.212 0.000 2.235 41 I HA -0.032 4.138 4.170 0.000 0.000 0.241 41 I C 2.282 178.552 176.117 0.256 0.000 1.085 41 I CA 0.575 62.034 61.300 0.264 0.000 1.378 41 I CB -1.660 36.443 38.000 0.172 0.000 1.076 41 I HN -0.014 nan 8.210 nan 0.000 0.415 42 A N 1.100 124.016 122.820 0.160 0.000 1.940 42 A HA -0.147 4.173 4.320 0.000 0.000 0.219 42 A C 2.527 180.193 177.584 0.137 0.000 1.176 42 A CA 2.110 54.224 52.037 0.129 0.000 0.631 42 A CB -0.846 18.203 19.000 0.081 0.000 0.814 42 A HN 0.419 nan 8.150 nan 0.000 0.446 43 A N -1.343 121.541 122.820 0.106 0.000 1.972 43 A HA -0.029 4.291 4.320 0.000 0.000 0.219 43 A C 1.946 179.636 177.584 0.176 0.000 1.169 43 A CA 1.371 53.456 52.037 0.080 0.000 0.635 43 A CB -0.760 18.245 19.000 0.009 0.000 0.810 43 A HN 0.508 nan 8.150 nan 0.000 0.446 44 F N 0.422 120.504 119.950 0.220 0.000 2.171 44 F HA -0.164 4.363 4.527 0.000 0.000 0.300 44 F C 2.778 178.709 175.800 0.218 0.000 1.090 44 F CA 1.598 59.736 58.000 0.229 0.000 1.293 44 F CB -0.160 38.919 39.000 0.132 0.000 1.013 44 F HN 0.145 nan 8.300 nan 0.000 0.486 45 S N -0.370 115.521 115.700 0.319 0.000 2.419 45 S HA -0.136 4.334 4.470 0.000 0.000 0.233 45 S C 1.810 176.495 174.600 0.140 0.000 1.016 45 S CA 0.854 59.172 58.200 0.197 0.000 0.974 45 S CB -0.273 63.007 63.200 0.134 0.000 0.786 45 S HN 0.336 nan 8.310 nan 0.000 0.492 46 R N -0.727 119.835 120.500 0.104 0.000 2.276 46 R HA 0.025 4.365 4.340 0.000 0.000 0.203 46 R C -0.487 175.754 176.300 -0.099 0.000 1.017 46 R CA 0.281 56.359 56.100 -0.036 0.000 1.010 46 R CB 0.061 30.280 30.300 -0.134 0.000 0.900 46 R HN 0.362 nan 8.270 nan 0.000 0.469 47 W N 2.378 123.722 121.300 0.075 0.000 2.342 47 W HA 0.224 4.884 4.660 0.000 0.000 0.310 47 W C 0.078 176.662 176.519 0.107 0.000 1.128 47 W CA -0.594 56.806 57.345 0.092 0.000 1.322 47 W CB 0.755 30.270 29.460 0.093 0.000 1.251 47 W HN -0.388 nan 8.180 nan 0.000 0.439 48 K N 4.065 124.636 120.400 0.285 0.000 2.118 48 K HA 0.489 4.809 4.320 0.000 0.000 0.267 48 K C -0.478 176.234 176.600 0.188 0.000 0.991 48 K CA -0.890 55.494 56.287 0.161 0.000 0.916 48 K CB 1.515 34.048 32.500 0.054 0.000 1.041 48 K HN 0.439 nan 8.250 nan 0.000 0.455 49 L N 2.504 123.743 121.223 0.026 0.000 2.307 49 L HA 0.320 4.660 4.340 0.000 0.000 0.282 49 L C -0.554 176.216 176.870 -0.168 0.000 1.051 49 L CA -0.693 54.179 54.840 0.053 0.000 0.804 49 L CB 0.511 42.602 42.059 0.054 0.000 1.197 49 L HN 0.483 nan 8.230 nan 0.000 0.431 50 Y N 3.287 123.628 120.300 0.069 0.000 2.863 50 Y HA 0.276 4.826 4.550 0.000 0.000 0.348 50 Y C -1.954 173.969 175.900 0.038 0.000 1.028 50 Y CA -2.238 55.892 58.100 0.050 0.000 1.213 50 Y CB 0.523 39.014 38.460 0.052 0.000 1.120 50 Y HN 0.375 nan 8.280 nan 0.000 0.598 51 P HA 0.195 nan 4.420 nan 0.000 0.275 51 P C -0.438 176.900 177.300 0.065 0.000 1.227 51 P CA -0.307 62.830 63.100 0.061 0.000 0.781 51 P CB 1.184 32.895 31.700 0.019 0.000 0.906 52 R N 2.366 122.897 120.500 0.051 0.000 2.459 52 R HA 0.485 4.826 4.340 0.000 0.000 0.281 52 R C 0.516 176.829 176.300 0.022 0.000 1.050 52 R CA -0.639 55.484 56.100 0.039 0.000 1.055 52 R CB 0.573 30.892 30.300 0.033 0.000 1.045 52 R HN 0.455 nan 8.270 nan 0.000 0.495 53 M N 2.495 122.106 119.600 0.019 0.000 2.573 53 M HA 0.279 4.759 4.480 0.000 0.000 0.309 53 M C 0.298 176.602 176.300 0.007 0.000 1.202 53 M CA -0.718 54.588 55.300 0.010 0.000 0.975 53 M CB 0.852 33.458 32.600 0.010 0.000 1.600 53 M HN 0.584 nan 8.290 nan 0.000 0.479 54 L N 0.792 122.016 121.223 0.002 0.000 3.548 54 L HA -0.247 4.093 4.340 0.000 0.000 0.443 54 L C -0.395 176.475 176.870 0.000 0.000 1.286 54 L CA 0.364 55.204 54.840 0.001 0.000 0.863 54 L CB -1.557 40.504 42.059 0.003 0.000 1.734 54 L HN 0.680 nan 8.230 nan 0.000 0.873 55 R N 0.422 120.920 120.500 -0.003 0.000 2.599 55 R HA 0.366 4.706 4.340 0.000 0.000 0.295 55 R C 0.151 176.446 176.300 -0.008 0.000 0.963 55 R CA -1.088 55.010 56.100 -0.004 0.000 0.883 55 R CB 1.304 31.602 30.300 -0.004 0.000 1.171 55 R HN 0.047 nan 8.270 nan 0.000 0.450 56 N N 2.349 121.044 118.700 -0.008 0.000 2.418 56 N HA -0.043 4.697 4.740 0.000 0.000 0.277 56 N C 0.306 175.807 175.510 -0.015 0.000 1.317 56 N CA 0.160 53.203 53.050 -0.010 0.000 0.922 56 N CB 0.585 39.067 38.487 -0.008 0.000 1.194 56 N HN 0.496 nan 8.380 nan 0.000 0.485 57 V N 1.639 121.541 119.914 -0.019 0.000 2.940 57 V HA 0.494 4.614 4.120 0.000 0.000 0.366 57 V C 1.326 177.403 176.094 -0.028 0.000 1.353 57 V CA 0.038 62.321 62.300 -0.028 0.000 1.232 57 V CB -0.215 31.586 31.823 -0.036 0.000 1.278 57 V HN 0.482 nan 8.190 nan 0.000 0.546 58 A N 0.794 123.602 122.820 -0.021 0.000 1.872 58 A HA 0.104 4.424 4.320 0.000 0.000 0.214 58 A C 1.298 178.871 177.584 -0.019 0.000 1.187 58 A CA 1.090 53.116 52.037 -0.018 0.000 0.614 58 A CB -0.097 18.895 19.000 -0.013 0.000 0.826 58 A HN 0.580 nan 8.150 nan 0.000 0.442 59 E N 1.704 121.893 120.200 -0.018 0.000 2.490 59 E HA 0.204 4.554 4.350 0.000 0.000 0.232 59 E C -0.965 175.623 176.600 -0.021 0.000 1.091 59 E CA -0.245 56.145 56.400 -0.016 0.000 1.050 59 E CB -0.381 29.312 29.700 -0.010 0.000 1.342 59 E HN 0.231 nan 8.360 nan 0.000 0.454 60 T N 1.961 116.497 114.554 -0.031 0.000 2.784 60 T HA 0.018 4.369 4.350 0.000 0.000 0.291 60 T C 0.020 174.701 174.700 -0.032 0.000 0.942 60 T CA 0.136 62.209 62.100 -0.045 0.000 1.161 60 T CB 0.391 69.216 68.868 -0.072 0.000 0.885 60 T HN 0.138 nan 8.240 nan 0.000 0.534 61 D N 3.112 123.499 120.400 -0.022 0.000 2.349 61 D HA 0.246 4.886 4.640 0.000 0.000 0.232 61 D C 0.226 176.540 176.300 0.024 0.000 1.071 61 D CA -0.802 53.200 54.000 0.003 0.000 0.832 61 D CB 1.150 41.954 40.800 0.007 0.000 1.086 61 D HN 0.157 nan 8.370 nan 0.000 0.504 62 L N 2.510 123.766 121.223 0.055 0.000 2.585 62 L HA 0.140 4.480 4.340 0.000 0.000 0.226 62 L C 0.950 177.899 176.870 0.132 0.000 1.113 62 L CA 0.143 55.066 54.840 0.140 0.000 0.876 62 L CB -0.489 41.686 42.059 0.193 0.000 1.072 62 L HN 0.387 nan 8.230 nan 0.000 0.468 63 S N -1.866 113.880 115.700 0.076 0.000 2.562 63 S HA 0.437 4.907 4.470 0.000 0.000 0.281 63 S C 0.316 174.954 174.600 0.063 0.000 1.333 63 S CA -0.095 58.140 58.200 0.059 0.000 1.052 63 S CB 1.640 64.864 63.200 0.039 0.000 0.884 63 S HN 0.242 nan 8.310 nan 0.000 0.506 64 T N 0.256 114.844 114.554 0.058 0.000 2.627 64 T HA 0.681 5.031 4.350 0.000 0.000 0.294 64 T C -1.464 173.275 174.700 0.065 0.000 1.230 64 T CA -0.055 62.081 62.100 0.059 0.000 1.084 64 T CB 0.721 69.626 68.868 0.062 0.000 1.693 64 T HN 1.445 nan 8.240 nan 0.000 0.465 65 S N 0.093 115.842 115.700 0.081 0.000 2.546 65 S HA 0.749 5.220 4.470 0.000 0.000 0.274 65 S C -1.545 173.148 174.600 0.155 0.000 1.121 65 S CA -0.667 57.598 58.200 0.108 0.000 0.887 65 S CB 1.570 64.826 63.200 0.093 0.000 1.094 65 S HN 0.619 nan 8.310 nan 0.000 0.474 66 V N 3.497 123.538 119.914 0.211 0.000 2.357 66 V HA 0.434 4.554 4.120 0.000 0.000 0.284 66 V C 0.135 176.394 176.094 0.274 0.000 1.018 66 V CA -0.825 61.644 62.300 0.280 0.000 0.841 66 V CB 0.480 32.455 31.823 0.253 0.000 0.991 66 V HN 1.006 nan 8.190 nan 0.000 0.437 67 L N 5.502 126.884 121.223 0.265 0.000 3.739 67 L HA -0.276 4.064 4.340 0.000 0.000 0.442 67 L C 1.433 178.395 176.870 0.153 0.000 1.241 67 L CA 0.812 55.767 54.840 0.191 0.000 0.819 67 L CB -1.689 40.468 42.059 0.164 0.000 1.679 67 L HN 1.128 nan 8.230 nan 0.000 0.889 68 G N -2.353 106.524 108.800 0.129 0.000 2.225 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 68 G C 0.230 175.191 174.900 0.102 0.000 0.988 68 G CA 0.281 45.439 45.100 0.098 0.000 0.625 68 G HN 0.405 nan 8.290 nan 0.000 0.527 69 Q N 0.336 120.221 119.800 0.142 0.000 2.271 69 Q HA 0.583 4.923 4.340 0.000 0.000 0.258 69 Q C 0.378 176.446 176.000 0.114 0.000 0.936 69 Q CA -0.829 55.049 55.803 0.125 0.000 0.909 69 Q CB 1.708 30.542 28.738 0.160 0.000 1.253 69 Q HN 0.368 nan 8.270 nan 0.000 0.440 70 R N 1.141 121.682 120.500 0.069 0.000 2.570 70 R HA 0.217 4.557 4.340 0.000 0.000 0.277 70 R C -0.459 175.872 176.300 0.053 0.000 1.039 70 R CA 0.180 56.313 56.100 0.054 0.000 1.065 70 R CB 0.206 30.524 30.300 0.030 0.000 0.964 70 R HN 0.482 nan 8.270 nan 0.000 0.428 71 V N 0.879 120.826 119.914 0.056 0.000 3.040 71 V HA 0.450 4.570 4.120 0.000 0.000 0.312 71 V C 0.653 176.762 176.094 0.024 0.000 1.115 71 V CA -0.166 62.157 62.300 0.038 0.000 0.998 71 V CB 2.028 33.888 31.823 0.063 0.000 1.042 71 V HN 0.844 nan 8.190 nan 0.000 0.433 72 S N 1.759 117.464 115.700 0.008 0.000 2.496 72 S HA 0.248 4.718 4.470 0.000 0.000 0.224 72 S C 0.482 175.098 174.600 0.028 0.000 0.996 72 S CA 0.840 59.048 58.200 0.013 0.000 0.927 72 S CB -0.499 62.701 63.200 -0.000 0.000 0.774 72 S HN 1.252 nan 8.310 nan 0.000 0.524 73 M N -1.991 117.616 119.600 0.011 0.000 2.562 73 M HA 0.489 4.970 4.480 0.000 0.000 0.281 73 M C -3.304 172.950 176.300 -0.076 0.000 1.195 73 M CA -1.732 53.570 55.300 0.003 0.000 0.888 73 M CB 1.454 34.053 32.600 -0.001 0.000 1.731 73 M HN -0.313 nan 8.290 nan 0.000 0.493 74 P HA 0.366 nan 4.420 nan 0.000 0.235 74 P C -1.041 176.062 177.300 -0.329 0.000 1.725 74 P CA 0.416 63.388 63.100 -0.215 0.000 0.894 74 P CB -0.684 30.884 31.700 -0.220 0.000 1.704 75 I N -0.249 120.145 120.570 -0.293 0.000 2.497 75 I HA 0.317 4.487 4.170 0.000 0.000 0.284 75 I C -0.327 175.639 176.117 -0.252 0.000 1.060 75 I CA -0.624 60.494 61.300 -0.304 0.000 1.071 75 I CB 1.572 39.414 38.000 -0.263 0.000 1.216 75 I HN -0.044 nan 8.210 nan 0.000 0.442 76 C N 4.355 123.443 119.300 -0.354 0.000 2.848 76 C HA 0.627 5.087 4.460 0.000 0.000 0.317 76 C C 0.283 175.226 174.990 -0.078 0.000 1.260 76 C CA -0.874 58.016 59.018 -0.213 0.000 1.656 76 C CB 2.060 29.637 27.740 -0.272 0.000 2.174 76 C HN 0.436 nan 8.230 nan 0.000 0.479 77 V N 2.250 122.212 119.914 0.080 0.000 2.432 77 V HA 0.535 4.655 4.120 0.000 0.000 0.271 77 V C 0.962 177.178 176.094 0.204 0.000 1.046 77 V CA 0.477 62.826 62.300 0.083 0.000 0.945 77 V CB 0.760 32.594 31.823 0.019 0.000 0.992 77 V HN 1.101 nan 8.190 nan 0.000 0.471 78 G N 3.273 112.150 108.800 0.128 0.000 2.528 78 G HA2 0.549 4.510 3.960 0.000 0.000 0.289 78 G HA3 0.549 4.510 3.960 0.000 0.000 0.289 78 G C 0.064 174.916 174.900 -0.081 0.000 1.192 78 G CA -0.247 44.855 45.100 0.004 0.000 0.921 78 G HN 1.083 nan 8.290 nan 0.000 0.512 79 A N 0.667 123.383 122.820 -0.173 0.000 2.444 79 A HA 0.551 4.871 4.320 0.000 0.000 0.273 79 A C 0.679 178.221 177.584 -0.071 0.000 1.136 79 A CA 0.351 52.323 52.037 -0.110 0.000 0.799 79 A CB -0.469 18.441 19.000 -0.151 0.000 1.081 79 A HN 1.252 nan 8.150 nan 0.000 0.509 80 T N 0.660 115.207 114.554 -0.011 0.000 2.890 80 T HA 0.677 5.027 4.350 0.000 0.000 0.295 80 T C -0.058 174.728 174.700 0.143 0.000 0.993 80 T CA 0.008 62.127 62.100 0.032 0.000 0.979 80 T CB 1.216 70.055 68.868 -0.049 0.000 0.967 80 T HN 1.354 nan 8.240 nan 0.000 0.441 81 A N 4.934 127.898 122.820 0.240 0.000 2.466 81 A HA 0.564 4.884 4.320 0.000 0.000 0.238 81 A C 1.184 178.984 177.584 0.360 0.000 1.074 81 A CA -0.453 51.777 52.037 0.322 0.000 0.774 81 A CB -0.660 18.577 19.000 0.396 0.000 1.015 81 A HN 1.291 nan 8.150 nan 0.000 0.498 82 M N 0.107 119.887 119.600 0.302 0.000 2.399 82 M HA -0.219 4.261 4.480 0.000 0.000 0.191 82 M C 0.523 177.021 176.300 0.331 0.000 0.732 82 M CA 0.793 56.255 55.300 0.269 0.000 0.512 82 M CB -1.992 30.730 32.600 0.203 0.000 1.191 82 M HN 0.938 nan 8.290 nan 0.000 0.894 83 Q N -0.021 119.932 119.800 0.256 0.000 2.369 83 Q HA 0.009 4.350 4.340 0.000 0.000 0.206 83 Q C 1.820 177.959 176.000 0.232 0.000 0.963 83 Q CA 0.837 56.776 55.803 0.227 0.000 0.894 83 Q CB 0.118 28.929 28.738 0.122 0.000 0.965 83 Q HN 0.610 nan 8.270 nan 0.000 0.475 84 R N -0.004 120.616 120.500 0.199 0.000 2.285 84 R HA 0.008 4.349 4.340 0.000 0.000 0.213 84 R C 1.785 178.195 176.300 0.183 0.000 1.068 84 R CA 0.664 56.864 56.100 0.167 0.000 1.004 84 R CB 0.014 30.383 30.300 0.114 0.000 0.873 84 R HN 0.357 nan 8.270 nan 0.000 0.467 85 M N -0.847 118.902 119.600 0.249 0.000 2.394 85 M HA -0.010 4.470 4.480 0.000 0.000 0.264 85 M C 2.132 178.645 176.300 0.355 0.000 1.073 85 M CA 1.105 56.560 55.300 0.258 0.000 1.111 85 M CB 0.097 32.844 32.600 0.245 0.000 1.401 85 M HN 0.142 nan 8.290 nan 0.000 0.448 86 A N -1.285 121.782 122.820 0.412 0.000 1.997 86 A HA 0.056 4.376 4.320 0.000 0.000 0.212 86 A C 0.829 178.616 177.584 0.339 0.000 1.178 86 A CA 0.754 53.027 52.037 0.394 0.000 0.698 86 A CB 0.175 19.334 19.000 0.266 0.000 0.842 86 A HN 0.489 nan 8.150 nan 0.000 0.458 87 H N -1.827 117.341 119.070 0.163 0.000 3.112 87 H HA 0.213 4.769 4.556 0.000 0.000 0.347 87 H C 0.396 175.781 175.328 0.093 0.000 1.188 87 H CA -0.217 55.901 56.048 0.117 0.000 1.240 87 H CB 1.772 31.596 29.762 0.102 0.000 1.920 87 H HN -0.128 nan 8.280 nan 0.000 0.535 88 V N 2.827 122.606 119.914 -0.225 0.000 2.370 88 V HA -0.276 3.844 4.120 0.000 0.000 0.252 88 V C 1.539 177.686 176.094 0.087 0.000 1.068 88 V CA 2.487 64.741 62.300 -0.077 0.000 1.061 88 V CB -0.173 31.549 31.823 -0.168 0.000 0.656 88 V HN 0.684 nan 8.190 nan 0.000 0.455 89 D N -0.809 119.756 120.400 0.276 0.000 2.289 89 D HA 0.118 4.758 4.640 0.000 0.000 0.207 89 D C 1.754 178.157 176.300 0.173 0.000 0.966 89 D CA 1.037 55.176 54.000 0.231 0.000 0.868 89 D CB -0.125 40.831 40.800 0.259 0.000 0.943 89 D HN 0.455 nan 8.370 nan 0.000 0.514 90 G N 1.861 110.786 108.800 0.209 0.000 2.702 90 G HA2 -0.471 3.489 3.960 0.000 0.000 0.342 90 G HA3 -0.471 3.489 3.960 0.000 0.000 0.342 90 G C 1.158 176.112 174.900 0.090 0.000 1.258 90 G CA 1.196 46.384 45.100 0.146 0.000 0.990 90 G HN 0.273 nan 8.290 nan 0.000 0.548 91 E N 0.592 120.841 120.200 0.082 0.000 2.153 91 E HA 0.037 4.387 4.350 0.000 0.000 0.194 91 E C 2.741 179.364 176.600 0.040 0.000 0.988 91 E CA 1.285 57.721 56.400 0.060 0.000 0.811 91 E CB -0.243 29.500 29.700 0.072 0.000 0.746 91 E HN 0.533 nan 8.360 nan 0.000 0.466 92 L N -0.167 121.084 121.223 0.046 0.000 2.093 92 L HA -0.101 4.240 4.340 0.000 0.000 0.208 92 L C 2.394 179.273 176.870 0.014 0.000 1.085 92 L CA 0.993 55.852 54.840 0.030 0.000 0.755 92 L CB -0.599 41.484 42.059 0.040 0.000 0.904 92 L HN 0.151 nan 8.230 nan 0.000 0.435 93 A N 0.017 122.849 122.820 0.020 0.000 1.877 93 A HA -0.194 4.126 4.320 0.000 0.000 0.216 93 A C 2.392 179.956 177.584 -0.033 0.000 1.186 93 A CA 2.357 54.386 52.037 -0.014 0.000 0.620 93 A CB -0.931 18.041 19.000 -0.047 0.000 0.822 93 A HN 0.360 nan 8.150 nan 0.000 0.443 94 T N -0.715 113.824 114.554 -0.025 0.000 2.622 94 T HA -0.165 4.186 4.350 0.000 0.000 0.266 94 T C 1.856 176.529 174.700 -0.046 0.000 1.047 94 T CA 1.699 63.777 62.100 -0.037 0.000 1.159 94 T CB -0.651 68.203 68.868 -0.025 0.000 0.863 94 T HN 0.187 nan 8.240 nan 0.000 0.422 95 V N 1.247 121.137 119.914 -0.040 0.000 2.490 95 V HA -0.162 3.958 4.120 0.000 0.000 0.250 95 V C 2.549 178.601 176.094 -0.070 0.000 1.061 95 V CA 1.721 63.982 62.300 -0.065 0.000 1.064 95 V CB -0.433 31.354 31.823 -0.061 0.000 0.670 95 V HN 0.371 nan 8.190 nan 0.000 0.461 96 R N -0.132 120.338 120.500 -0.050 0.000 2.081 96 R HA -0.076 4.264 4.340 0.000 0.000 0.235 96 R C 2.408 178.677 176.300 -0.051 0.000 1.131 96 R CA 1.515 57.587 56.100 -0.046 0.000 0.960 96 R CB -0.611 29.671 30.300 -0.030 0.000 0.856 96 R HN 0.585 nan 8.270 nan 0.000 0.436 97 A N 0.387 123.176 122.820 -0.051 0.000 1.933 97 A HA -0.173 4.148 4.320 0.000 0.000 0.218 97 A C 2.335 179.882 177.584 -0.062 0.000 1.175 97 A CA 1.390 53.395 52.037 -0.053 0.000 0.628 97 A CB -0.738 18.229 19.000 -0.056 0.000 0.814 97 A HN 0.460 nan 8.150 nan 0.000 0.444 98 C N -1.150 118.106 119.300 -0.074 0.000 2.446 98 C HA -0.099 4.361 4.460 0.000 0.000 0.277 98 C C 2.810 177.744 174.990 -0.094 0.000 1.275 98 C CA 1.188 60.152 59.018 -0.090 0.000 1.727 98 C CB -1.260 26.411 27.740 -0.115 0.000 2.010 98 C HN 0.785 nan 8.230 nan 0.000 0.486 99 Q N 1.174 120.919 119.800 -0.092 0.000 2.050 99 Q HA -0.189 4.152 4.340 0.000 0.000 0.202 99 Q C 2.258 178.219 176.000 -0.064 0.000 0.980 99 Q CA 2.237 57.988 55.803 -0.086 0.000 0.840 99 Q CB -0.122 28.568 28.738 -0.080 0.000 0.898 99 Q HN 0.656 nan 8.270 nan 0.000 0.424 100 S N 0.701 116.369 115.700 -0.052 0.000 2.372 100 S HA -0.197 4.273 4.470 0.000 0.000 0.227 100 S C 1.794 176.371 174.600 -0.039 0.000 1.044 100 S CA 1.454 59.630 58.200 -0.040 0.000 1.050 100 S CB -0.302 62.878 63.200 -0.033 0.000 0.901 100 S HN 0.327 nan 8.310 nan 0.000 0.447 101 L N 0.570 121.766 121.223 -0.045 0.000 2.395 101 L HA 0.187 4.527 4.340 0.000 0.000 0.218 101 L C 1.645 178.491 176.870 -0.040 0.000 1.130 101 L CA 0.787 55.603 54.840 -0.040 0.000 0.826 101 L CB -0.511 41.521 42.059 -0.045 0.000 0.941 101 L HN 0.529 nan 8.230 nan 0.000 0.451 102 G N -0.631 108.138 108.800 -0.052 0.000 2.160 102 G HA2 -0.274 3.687 3.960 0.000 0.000 0.244 102 G HA3 -0.274 3.687 3.960 0.000 0.000 0.244 102 G C 0.388 175.256 174.900 -0.054 0.000 1.022 102 G CA 0.420 45.490 45.100 -0.051 0.000 0.741 102 G HN 0.308 nan 8.290 nan 0.000 0.508 103 T N -1.093 113.418 114.554 -0.071 0.000 2.927 103 T HA 0.757 5.107 4.350 0.000 0.000 0.286 103 T C 0.868 175.486 174.700 -0.136 0.000 1.040 103 T CA 0.687 62.745 62.100 -0.069 0.000 1.010 103 T CB 1.422 70.254 68.868 -0.061 0.000 1.177 103 T HN 1.192 nan 8.240 nan 0.000 0.546 104 G N 1.139 109.855 108.800 -0.140 0.000 2.462 104 G HA2 0.608 4.569 3.960 0.000 0.000 0.319 104 G HA3 0.608 4.569 3.960 0.000 0.000 0.319 104 G C -0.978 173.740 174.900 -0.305 0.000 1.171 104 G CA -0.690 44.093 45.100 -0.528 0.000 0.920 104 G HN 0.793 nan 8.290 nan 0.000 0.499 105 M N 1.735 121.060 119.600 -0.459 0.000 2.321 105 M HA 0.586 5.066 4.480 0.000 0.000 0.315 105 M C -0.798 175.575 176.300 0.122 0.000 1.052 105 M CA -0.768 54.492 55.300 -0.066 0.000 0.936 105 M CB 2.079 34.620 32.600 -0.098 0.000 1.639 105 M HN 0.489 nan 8.290 nan 0.000 0.433 106 M N 5.617 125.405 119.600 0.312 0.000 2.077 106 M HA 0.305 4.785 4.480 0.000 0.000 0.348 106 M C -1.483 174.874 176.300 0.095 0.000 1.252 106 M CA -0.911 54.512 55.300 0.205 0.000 1.096 106 M CB 0.771 33.266 32.600 -0.175 0.000 1.568 106 M HN 0.797 nan 8.290 nan 0.000 0.456 107 L N 4.972 126.289 121.223 0.156 0.000 2.360 107 L HA 0.295 4.635 4.340 0.000 0.000 0.276 107 L C -0.041 176.877 176.870 0.079 0.000 1.121 107 L CA 0.666 55.585 54.840 0.131 0.000 0.845 107 L CB 1.231 43.414 42.059 0.207 0.000 1.143 107 L HN 0.732 nan 8.230 nan 0.000 0.452 108 S N 2.702 118.448 115.700 0.077 0.000 2.592 108 S HA 0.424 4.894 4.470 0.000 0.000 0.271 108 S C 0.149 174.831 174.600 0.137 0.000 1.326 108 S CA -0.292 57.965 58.200 0.095 0.000 1.024 108 S CB 0.403 63.681 63.200 0.130 0.000 0.921 108 S HN 0.910 nan 8.310 nan 0.000 0.527 109 S N 3.662 119.480 115.700 0.197 0.000 2.585 109 S HA 0.213 4.683 4.470 0.000 0.000 0.273 109 S C 0.079 174.921 174.600 0.403 0.000 1.339 109 S CA -0.436 57.911 58.200 0.245 0.000 1.028 109 S CB -0.201 63.260 63.200 0.435 0.000 0.906 109 S HN 0.930 nan 8.310 nan 0.000 0.528 110 W N -0.496 120.909 121.300 0.175 0.000 4.849 110 W HA -0.237 4.424 4.660 0.000 0.000 0.358 110 W C 0.481 177.064 176.519 0.106 0.000 1.331 110 W CA 0.319 57.738 57.345 0.122 0.000 0.844 110 W CB -2.094 27.446 29.460 0.134 0.000 2.434 110 W HN 1.078 nan 8.180 nan 0.000 1.458 111 A N 0.534 123.484 122.820 0.218 0.000 2.425 111 A HA 0.445 4.766 4.320 0.000 0.000 0.249 111 A C 1.305 178.973 177.584 0.139 0.000 1.084 111 A CA 0.893 53.030 52.037 0.168 0.000 0.781 111 A CB 0.286 19.355 19.000 0.114 0.000 1.019 111 A HN 0.401 nan 8.150 nan 0.000 0.490 112 T N -0.122 114.514 114.554 0.136 0.000 3.500 112 T HA 0.405 4.755 4.350 0.000 0.000 0.244 112 T C 0.113 174.861 174.700 0.080 0.000 0.962 112 T CA 0.267 62.430 62.100 0.105 0.000 0.932 112 T CB -0.983 67.950 68.868 0.109 0.000 1.096 112 T HN 0.535 nan 8.240 nan 0.000 0.617 113 S N 0.848 116.590 115.700 0.071 0.000 2.542 113 S HA 0.534 5.004 4.470 0.000 0.000 0.276 113 S C -0.293 174.333 174.600 0.042 0.000 1.148 113 S CA -1.157 57.077 58.200 0.056 0.000 0.886 113 S CB 1.792 65.031 63.200 0.065 0.000 1.109 113 S HN 0.613 nan 8.310 nan 0.000 0.458 114 S N 1.427 117.145 115.700 0.030 0.000 2.603 114 S HA 0.450 4.920 4.470 0.000 0.000 0.268 114 S C 1.325 175.940 174.600 0.026 0.000 1.317 114 S CA -0.758 57.450 58.200 0.013 0.000 1.012 114 S CB -0.089 63.115 63.200 0.006 0.000 0.926 114 S HN 0.622 nan 8.310 nan 0.000 0.539 115 I N 0.936 121.500 120.570 -0.010 0.000 2.194 115 I HA -0.201 3.969 4.170 0.000 0.000 0.246 115 I C 2.600 178.773 176.117 0.094 0.000 1.093 115 I CA 1.717 63.006 61.300 -0.019 0.000 1.355 115 I CB -0.618 37.270 38.000 -0.186 0.000 1.046 115 I HN 0.674 nan 8.210 nan 0.000 0.413 116 E N 1.022 121.253 120.200 0.053 0.000 2.058 116 E HA -0.223 4.127 4.350 0.000 0.000 0.194 116 E C 2.081 178.720 176.600 0.066 0.000 0.997 116 E CA 1.293 57.733 56.400 0.065 0.000 0.801 116 E CB -0.170 29.549 29.700 0.033 0.000 0.746 116 E HN 0.438 nan 8.360 nan 0.000 0.450 117 E N -0.204 120.027 120.200 0.052 0.000 2.085 117 E HA -0.187 4.164 4.350 0.000 0.000 0.194 117 E C 2.077 178.708 176.600 0.052 0.000 0.994 117 E CA 1.350 57.777 56.400 0.045 0.000 0.801 117 E CB -0.037 29.687 29.700 0.040 0.000 0.743 117 E HN 0.086 nan 8.360 nan 0.000 0.453 118 V N 1.127 121.089 119.914 0.080 0.000 2.307 118 V HA -0.238 3.882 4.120 0.000 0.000 0.245 118 V C 2.309 178.426 176.094 0.038 0.000 1.045 118 V CA 1.730 64.077 62.300 0.077 0.000 1.024 118 V CB -0.649 31.257 31.823 0.138 0.000 0.651 118 V HN 0.317 nan 8.190 nan 0.000 0.449 119 A N -0.363 122.505 122.820 0.080 0.000 1.940 119 A HA -0.269 4.051 4.320 0.000 0.000 0.219 119 A C 2.155 179.726 177.584 -0.022 0.000 1.176 119 A CA 2.045 54.079 52.037 -0.005 0.000 0.631 119 A CB -0.465 18.590 19.000 0.092 0.000 0.814 119 A HN 0.642 nan 8.150 nan 0.000 0.446 120 E N -0.420 119.785 120.200 0.008 0.000 2.072 120 E HA -0.072 4.278 4.350 0.000 0.000 0.191 120 E C 2.313 178.906 176.600 -0.013 0.000 0.985 120 E CA 0.896 57.295 56.400 -0.001 0.000 0.801 120 E CB -0.269 29.437 29.700 0.011 0.000 0.750 120 E HN 0.624 nan 8.360 nan 0.000 0.452 121 A N 0.885 123.699 122.820 -0.009 0.000 1.930 121 A HA -0.016 4.304 4.320 0.000 0.000 0.217 121 A C 1.687 179.249 177.584 -0.036 0.000 1.175 121 A CA 1.444 53.472 52.037 -0.014 0.000 0.627 121 A CB -0.093 18.905 19.000 -0.003 0.000 0.815 121 A HN 0.253 nan 8.150 nan 0.000 0.443 122 G N -1.041 107.724 108.800 -0.059 0.000 4.566 122 G HA2 0.460 4.421 3.960 0.000 0.000 0.307 122 G HA3 0.460 4.421 3.960 0.000 0.000 0.307 122 G C -1.642 173.186 174.900 -0.120 0.000 1.383 122 G CA -0.318 44.728 45.100 -0.090 0.000 0.910 122 G HN 0.155 nan 8.290 nan 0.000 0.538 123 P HA -0.067 nan 4.420 nan 0.000 0.219 123 P C 0.932 178.162 177.300 -0.118 0.000 1.150 123 P CA 1.059 64.099 63.100 -0.100 0.000 0.814 123 P CB 0.721 32.383 31.700 -0.062 0.000 0.787 124 E N -0.635 119.502 120.200 -0.105 0.000 2.479 124 E HA 0.233 4.584 4.350 0.000 0.000 0.193 124 E C 0.617 177.137 176.600 -0.133 0.000 1.049 124 E CA -0.390 55.948 56.400 -0.103 0.000 0.870 124 E CB 0.134 29.790 29.700 -0.074 0.000 0.944 124 E HN 0.161 nan 8.360 nan 0.000 0.492 125 A N 1.421 124.143 122.820 -0.164 0.000 2.440 125 A HA 0.192 4.512 4.320 0.000 0.000 0.251 125 A C -0.112 177.292 177.584 -0.300 0.000 1.089 125 A CA -0.423 51.489 52.037 -0.208 0.000 0.779 125 A CB 0.232 19.110 19.000 -0.203 0.000 1.022 125 A HN 0.200 nan 8.150 nan 0.000 0.492 126 L N 2.699 123.716 121.223 -0.344 0.000 2.462 126 L HA 0.344 4.684 4.340 0.000 0.000 0.272 126 L C 0.314 176.706 176.870 -0.797 0.000 1.166 126 L CA 1.008 55.542 54.840 -0.509 0.000 0.880 126 L CB -0.107 41.673 42.059 -0.464 0.000 1.142 126 L HN 0.718 nan 8.230 nan 0.000 0.473 127 R N 5.496 125.493 120.500 -0.838 0.000 2.628 127 R HA 0.535 4.875 4.340 0.000 0.000 0.288 127 R C -1.436 174.523 176.300 -0.568 0.000 0.980 127 R CA -0.603 55.010 56.100 -0.811 0.000 0.891 127 R CB 1.715 31.433 30.300 -0.970 0.000 1.188 127 R HN 0.596 nan 8.270 nan 0.000 0.450 128 W N 3.212 124.612 121.300 0.166 0.000 2.781 128 W HA 0.438 5.098 4.660 0.000 0.000 0.345 128 W C -0.774 175.956 176.519 0.353 0.000 1.085 128 W CA -1.062 56.475 57.345 0.319 0.000 1.198 128 W CB 1.319 30.994 29.460 0.358 0.000 1.423 128 W HN 0.235 nan 8.180 nan 0.000 0.532 129 L N 2.696 124.219 121.223 0.499 0.000 2.296 129 L HA 0.292 4.632 4.340 0.000 0.000 0.286 129 L C 0.128 177.112 176.870 0.190 0.000 1.023 129 L CA -0.229 54.735 54.840 0.207 0.000 0.812 129 L CB 1.199 43.232 42.059 -0.044 0.000 1.223 129 L HN 0.297 nan 8.230 nan 0.000 0.421 130 Q N 4.756 124.610 119.800 0.091 0.000 2.230 130 Q HA 0.521 4.861 4.340 0.000 0.000 0.253 130 Q C -1.954 174.024 176.000 -0.038 0.000 0.919 130 Q CA -0.558 55.252 55.803 0.011 0.000 0.908 130 Q CB 1.857 30.534 28.738 -0.101 0.000 1.245 130 Q HN 0.735 nan 8.270 nan 0.000 0.437 131 L N 3.786 124.930 121.223 -0.132 0.000 2.506 131 L HA 0.483 4.824 4.340 0.000 0.000 0.257 131 L C -1.988 174.675 176.870 -0.346 0.000 0.964 131 L CA -0.449 54.321 54.840 -0.115 0.000 0.836 131 L CB 2.003 44.045 42.059 -0.028 0.000 1.384 131 L HN 0.622 nan 8.230 nan 0.000 0.410 132 Y N 3.442 123.568 120.300 -0.290 0.000 2.457 132 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 132 Y C 0.021 175.559 175.900 -0.604 0.000 1.119 132 Y CA -0.453 57.322 58.100 -0.540 0.000 1.143 132 Y CB 1.587 39.542 38.460 -0.842 0.000 1.230 132 Y HN 0.359 nan 8.280 nan 0.000 0.469 133 I N 3.677 124.135 120.570 -0.188 0.000 2.347 133 I HA 0.075 4.246 4.170 0.000 0.000 0.294 133 I C -0.791 175.223 176.117 -0.171 0.000 1.090 133 I CA -0.029 61.221 61.300 -0.083 0.000 1.314 133 I CB -0.328 37.675 38.000 0.005 0.000 1.423 133 I HN 0.456 nan 8.210 nan 0.000 0.503 134 Y N 5.485 125.825 120.300 0.068 0.000 2.326 134 Y HA 0.194 4.744 4.550 0.000 0.000 0.324 134 Y C 1.510 177.393 175.900 -0.029 0.000 1.291 134 Y CA -0.494 57.617 58.100 0.019 0.000 1.348 134 Y CB 0.578 39.041 38.460 0.005 0.000 1.294 134 Y HN 0.385 nan 8.280 nan 0.000 0.525 135 K N 0.128 120.608 120.400 0.133 0.000 2.034 135 K HA -0.218 4.102 4.320 0.000 0.000 0.214 135 K C 0.146 176.755 176.600 0.015 0.000 1.051 135 K CA 1.891 58.198 56.287 0.034 0.000 0.931 135 K CB -0.180 32.338 32.500 0.030 0.000 0.715 135 K HN 0.576 nan 8.250 nan 0.000 0.446 136 D N 0.488 120.917 120.400 0.048 0.000 2.359 136 D HA -0.006 4.634 4.640 0.000 0.000 0.250 136 D C 0.624 176.955 176.300 0.053 0.000 1.264 136 D CA 0.149 54.163 54.000 0.023 0.000 0.911 136 D CB 0.534 41.339 40.800 0.009 0.000 1.056 136 D HN -0.020 nan 8.370 nan 0.000 0.499 137 R N 2.808 123.302 120.500 -0.011 0.000 2.193 137 R HA -0.086 4.254 4.340 0.000 0.000 0.229 137 R C 1.247 177.656 176.300 0.182 0.000 1.110 137 R CA 0.551 56.642 56.100 -0.015 0.000 0.988 137 R CB 0.071 30.180 30.300 -0.318 0.000 0.871 137 R HN 0.558 nan 8.270 nan 0.000 0.458 138 E N 0.359 120.628 120.200 0.115 0.000 2.107 138 E HA -0.074 4.276 4.350 0.000 0.000 0.191 138 E C 2.125 178.783 176.600 0.098 0.000 0.982 138 E CA 0.642 57.113 56.400 0.117 0.000 0.809 138 E CB -0.065 29.672 29.700 0.062 0.000 0.756 138 E HN 0.040 nan 8.360 nan 0.000 0.459 139 V N 1.140 121.094 119.914 0.067 0.000 2.261 139 V HA -0.253 3.868 4.120 0.000 0.000 0.246 139 V C 2.369 178.518 176.094 0.093 0.000 1.047 139 V CA 2.189 64.495 62.300 0.009 0.000 1.015 139 V CB -0.862 30.886 31.823 -0.124 0.000 0.642 139 V HN 0.273 nan 8.190 nan 0.000 0.446 140 T N -0.684 114.019 114.554 0.248 0.000 2.759 140 T HA -0.264 4.087 4.350 0.000 0.000 0.269 140 T C 1.944 176.764 174.700 0.200 0.000 1.042 140 T CA 1.914 64.199 62.100 0.309 0.000 1.140 140 T CB -0.190 68.922 68.868 0.408 0.000 0.864 140 T HN 0.451 nan 8.240 nan 0.000 0.455 141 K N 0.882 121.412 120.400 0.217 0.000 2.025 141 K HA -0.045 4.275 4.320 0.000 0.000 0.207 141 K C 2.324 178.949 176.600 0.041 0.000 1.049 141 K CA 1.159 57.512 56.287 0.110 0.000 0.933 141 K CB -0.015 32.585 32.500 0.166 0.000 0.714 141 K HN 0.164 nan 8.250 nan 0.000 0.438 142 K N 0.570 120.995 120.400 0.042 0.000 2.063 142 K HA -0.132 4.188 4.320 0.000 0.000 0.208 142 K C 2.120 178.709 176.600 -0.018 0.000 1.048 142 K CA 1.482 57.772 56.287 0.004 0.000 0.928 142 K CB -0.129 32.367 32.500 -0.007 0.000 0.713 142 K HN 0.148 nan 8.250 nan 0.000 0.442 143 L N 0.379 121.594 121.223 -0.013 0.000 2.046 143 L HA -0.199 4.142 4.340 0.000 0.000 0.208 143 L C 2.291 179.128 176.870 -0.056 0.000 1.077 143 L CA 0.903 55.719 54.840 -0.040 0.000 0.747 143 L CB -0.425 41.630 42.059 -0.006 0.000 0.896 143 L HN 0.005 nan 8.230 nan 0.000 0.432 144 V N -0.642 119.253 119.914 -0.031 0.000 2.358 144 V HA -0.212 3.908 4.120 0.000 0.000 0.246 144 V C 2.703 178.769 176.094 -0.047 0.000 1.047 144 V CA 1.380 63.652 62.300 -0.047 0.000 1.035 144 V CB -0.632 31.152 31.823 -0.065 0.000 0.658 144 V HN 0.390 nan 8.190 nan 0.000 0.452 145 R N 0.012 120.489 120.500 -0.039 0.000 2.080 145 R HA -0.189 4.151 4.340 0.000 0.000 0.236 145 R C 2.286 178.569 176.300 -0.028 0.000 1.137 145 R CA 1.714 57.796 56.100 -0.029 0.000 0.943 145 R CB -0.736 29.552 30.300 -0.020 0.000 0.846 145 R HN 0.571 nan 8.270 nan 0.000 0.431 146 Q N -0.344 119.430 119.800 -0.044 0.000 2.170 146 Q HA -0.048 4.293 4.340 0.000 0.000 0.203 146 Q C 1.962 177.921 176.000 -0.068 0.000 0.976 146 Q CA 1.492 57.264 55.803 -0.051 0.000 0.858 146 Q CB -0.006 28.688 28.738 -0.073 0.000 0.907 146 Q HN 0.379 nan 8.270 nan 0.000 0.433 147 A N 0.593 123.342 122.820 -0.117 0.000 1.930 147 A HA -0.201 4.119 4.320 0.000 0.000 0.217 147 A C 1.709 179.331 177.584 0.063 0.000 1.175 147 A CA 1.361 53.320 52.037 -0.130 0.000 0.627 147 A CB -0.308 18.593 19.000 -0.165 0.000 0.815 147 A HN 0.357 nan 8.150 nan 0.000 0.443 148 E N -0.277 119.941 120.200 0.031 0.000 2.077 148 E HA -0.160 4.190 4.350 0.000 0.000 0.193 148 E C 2.053 178.685 176.600 0.055 0.000 0.989 148 E CA 1.205 57.632 56.400 0.045 0.000 0.800 148 E CB -0.093 29.615 29.700 0.013 0.000 0.746 148 E HN 0.484 nan 8.360 nan 0.000 0.452 149 K N -0.130 120.295 120.400 0.041 0.000 2.097 149 K HA -0.017 4.303 4.320 0.000 0.000 0.205 149 K C 1.368 178.009 176.600 0.069 0.000 1.050 149 K CA 0.781 57.093 56.287 0.041 0.000 0.938 149 K CB 0.175 32.689 32.500 0.023 0.000 0.718 149 K HN 0.130 nan 8.250 nan 0.000 0.442 150 M N -0.132 119.543 119.600 0.124 0.000 2.551 150 M HA 0.122 4.602 4.480 0.000 0.000 0.252 150 M C 0.533 176.956 176.300 0.206 0.000 1.219 150 M CA 0.288 55.698 55.300 0.182 0.000 0.978 150 M CB 0.491 33.237 32.600 0.245 0.000 1.533 150 M HN 0.347 nan 8.290 nan 0.000 0.474 151 G N 0.596 109.483 108.800 0.144 0.000 2.143 151 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 151 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 151 G C -0.391 174.497 174.900 -0.018 0.000 0.991 151 G CA -0.182 44.940 45.100 0.035 0.000 0.689 151 G HN 0.457 nan 8.290 nan 0.000 0.522 152 Y N -0.039 120.251 120.300 -0.016 0.000 2.359 152 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 152 Y C 1.510 177.435 175.900 0.041 0.000 1.143 152 Y CA -0.352 57.745 58.100 -0.005 0.000 1.318 152 Y CB 1.034 39.511 38.460 0.029 0.000 1.234 152 Y HN -0.087 nan 8.280 nan 0.000 0.522 153 K N 1.819 122.328 120.400 0.181 0.000 2.358 153 K HA 0.505 4.826 4.320 0.000 0.000 0.197 153 K C -0.286 176.515 176.600 0.336 0.000 1.025 153 K CA 0.214 56.626 56.287 0.209 0.000 1.104 153 K CB 0.490 33.074 32.500 0.140 0.000 0.855 153 K HN 0.641 nan 8.250 nan 0.000 0.531 154 A N 0.693 123.779 122.820 0.444 0.000 2.608 154 A HA 0.574 4.894 4.320 0.000 0.000 0.292 154 A C -1.475 176.261 177.584 0.253 0.000 1.066 154 A CA -0.740 51.467 52.037 0.283 0.000 0.676 154 A CB 1.048 20.154 19.000 0.177 0.000 1.277 154 A HN -0.016 nan 8.150 nan 0.000 0.413 155 I N 1.044 121.645 120.570 0.052 0.000 2.354 155 I HA 0.401 4.571 4.170 0.000 0.000 0.292 155 I C -1.199 174.858 176.117 -0.100 0.000 0.989 155 I CA -0.269 61.057 61.300 0.044 0.000 1.188 155 I CB 0.724 38.718 38.000 -0.010 0.000 1.342 155 I HN 0.513 nan 8.210 nan 0.000 0.457 156 F N 5.519 125.414 119.950 -0.091 0.000 2.334 156 F HA 0.274 4.801 4.527 0.001 0.000 0.367 156 F C 0.421 176.109 175.800 -0.186 0.000 1.115 156 F CA -0.636 57.259 58.000 -0.175 0.000 1.116 156 F CB 1.551 40.391 39.000 -0.266 0.000 1.230 156 F HN 0.155 nan 8.300 nan 0.000 0.484 157 V N 5.034 124.905 119.914 -0.072 0.000 2.408 157 V HA 0.281 4.402 4.120 0.000 0.000 0.267 157 V C 0.119 176.114 176.094 -0.165 0.000 1.047 157 V CA -0.066 62.156 62.300 -0.130 0.000 0.937 157 V CB 0.738 32.494 31.823 -0.112 0.000 0.999 157 V HN 0.738 nan 8.190 nan 0.000 0.472 158 T N 6.845 121.221 114.554 -0.297 0.000 2.779 158 T HA 0.205 4.556 4.350 0.000 0.000 0.296 158 T C 0.858 175.472 174.700 -0.144 0.000 0.938 158 T CA 0.342 62.276 62.100 -0.276 0.000 1.119 158 T CB 1.091 69.646 68.868 -0.522 0.000 0.891 158 T HN 0.937 nan 8.240 nan 0.000 0.526 159 V N 0.331 120.203 119.914 -0.070 0.000 3.528 159 V HA 0.241 4.361 4.120 0.000 0.000 0.294 159 V C 0.995 177.080 176.094 -0.015 0.000 1.404 159 V CA -0.064 62.187 62.300 -0.082 0.000 1.065 159 V CB -0.035 31.683 31.823 -0.176 0.000 0.904 159 V HN 0.776 nan 8.190 nan 0.000 0.435 160 D N -0.392 120.051 120.400 0.071 0.000 2.463 160 D HA 0.139 4.779 4.640 0.000 0.000 0.224 160 D C 0.437 176.790 176.300 0.088 0.000 1.174 160 D CA 0.056 54.106 54.000 0.083 0.000 0.829 160 D CB 0.068 40.936 40.800 0.114 0.000 0.993 160 D HN 0.403 nan 8.370 nan 0.000 0.497 161 T N 1.296 115.922 114.554 0.120 0.000 3.585 161 T HA 0.257 4.607 4.350 0.000 0.000 0.252 161 T C -2.136 172.547 174.700 -0.029 0.000 1.382 161 T CA -0.930 61.209 62.100 0.066 0.000 1.584 161 T CB 1.638 70.604 68.868 0.163 0.000 0.892 161 T HN -0.093 nan 8.240 nan 0.000 0.671 162 P HA 0.033 nan 4.420 nan 0.000 0.219 162 P C -0.375 176.608 177.300 -0.528 0.000 1.150 162 P CA 1.061 64.001 63.100 -0.267 0.000 0.814 162 P CB 0.147 31.737 31.700 -0.183 0.000 0.787 163 Y N -3.164 117.109 120.300 -0.045 0.000 2.638 163 Y HA 0.462 5.012 4.550 0.000 0.000 0.339 163 Y C -0.032 175.819 175.900 -0.081 0.000 1.084 163 Y CA -1.543 56.524 58.100 -0.055 0.000 1.068 163 Y CB 0.444 38.879 38.460 -0.041 0.000 1.294 163 Y HN -0.366 nan 8.280 nan 0.000 0.480 164 L N 1.645 122.919 121.223 0.085 0.000 2.397 164 L HA 0.560 4.900 4.340 0.000 0.000 0.271 164 L C 0.775 177.636 176.870 -0.015 0.000 1.148 164 L CA 0.353 55.182 54.840 -0.020 0.000 0.825 164 L CB 0.438 42.473 42.059 -0.039 0.000 1.117 164 L HN 0.813 nan 8.230 nan 0.000 0.456 165 G N 1.933 110.693 108.800 -0.067 0.000 2.664 165 G HA2 -0.035 3.925 3.960 0.000 0.000 0.242 165 G HA3 -0.035 3.925 3.960 0.000 0.000 0.242 165 G C -0.237 174.640 174.900 -0.038 0.000 1.225 165 G CA -0.410 44.658 45.100 -0.053 0.000 0.849 165 G HN 0.724 nan 8.290 nan 0.000 0.581 166 N N -0.153 118.528 118.700 -0.031 0.000 2.645 166 N HA 0.174 4.914 4.740 0.000 0.000 0.233 166 N C -0.187 175.307 175.510 -0.027 0.000 1.058 166 N CA -0.366 52.668 53.050 -0.027 0.000 0.942 166 N CB 0.200 38.672 38.487 -0.025 0.000 1.210 166 N HN 0.335 nan 8.380 nan 0.000 0.512 167 R N 3.845 124.326 120.500 -0.032 0.000 2.235 167 R HA 0.260 4.600 4.340 0.000 0.000 0.338 167 R C 1.333 177.615 176.300 -0.030 0.000 1.087 167 R CA -0.375 55.702 56.100 -0.038 0.000 0.948 167 R CB 0.771 31.035 30.300 -0.059 0.000 1.099 167 R HN 0.526 nan 8.270 nan 0.000 0.483 168 L N 1.286 122.496 121.223 -0.021 0.000 2.081 168 L HA -0.289 4.051 4.340 0.000 0.000 0.212 168 L C 1.264 178.128 176.870 -0.010 0.000 1.080 168 L CA 1.236 56.069 54.840 -0.012 0.000 0.754 168 L CB -0.231 41.824 42.059 -0.006 0.000 0.893 168 L HN 0.601 nan 8.230 nan 0.000 0.433 169 D N -0.034 120.354 120.400 -0.019 0.000 2.144 169 D HA -0.165 4.475 4.640 0.000 0.000 0.199 169 D C 1.798 178.084 176.300 -0.022 0.000 0.984 169 D CA 1.106 55.096 54.000 -0.017 0.000 0.834 169 D CB -0.157 40.627 40.800 -0.027 0.000 0.955 169 D HN 0.318 nan 8.370 nan 0.000 0.465 170 D N -0.149 120.224 120.400 -0.045 0.000 2.219 170 D HA -0.102 4.538 4.640 0.000 0.000 0.205 170 D C 2.274 178.583 176.300 0.014 0.000 0.970 170 D CA 0.572 54.542 54.000 -0.050 0.000 0.851 170 D CB 0.163 40.914 40.800 -0.080 0.000 0.943 170 D HN 0.268 nan 8.370 nan 0.000 0.488 171 V N -1.147 118.774 119.914 0.012 0.000 2.379 171 V HA -0.009 4.111 4.120 0.000 0.000 0.243 171 V C 2.257 178.368 176.094 0.028 0.000 1.035 171 V CA 0.524 62.839 62.300 0.024 0.000 1.035 171 V CB -0.532 31.299 31.823 0.014 0.000 0.673 171 V HN -0.091 nan 8.190 nan 0.000 0.457 172 R N 2.408 122.920 120.500 0.021 0.000 2.134 172 R HA -0.126 4.215 4.340 0.000 0.000 0.248 172 R C 0.120 176.441 176.300 0.034 0.000 1.143 172 R CA 1.917 58.032 56.100 0.024 0.000 0.957 172 R CB -0.602 29.711 30.300 0.021 0.000 0.867 172 R HN 0.705 nan 8.270 nan 0.000 0.441 173 N N 1.303 120.031 118.700 0.046 0.000 2.518 173 N HA 0.154 4.894 4.740 0.000 0.000 0.254 173 N C -0.841 174.723 175.510 0.091 0.000 0.979 173 N CA -0.439 52.649 53.050 0.063 0.000 0.930 173 N CB 1.763 40.294 38.487 0.074 0.000 1.152 173 N HN 0.011 nan 8.380 nan 0.000 0.505 174 R N 1.151 121.699 120.500 0.079 0.000 2.623 174 R HA 0.193 4.534 4.340 0.000 0.000 0.271 174 R C -0.731 175.654 176.300 0.142 0.000 1.043 174 R CA 0.197 56.355 56.100 0.096 0.000 1.083 174 R CB 0.355 30.689 30.300 0.057 0.000 0.974 174 R HN 0.536 nan 8.270 nan 0.000 0.436 205 L N 0.629 121.910 121.223 0.096 0.000 2.217 205 L HA 0.281 4.621 4.340 0.000 0.000 0.211 205 L C 3.003 179.895 176.870 0.037 0.000 1.107 205 L CA 2.614 57.466 54.840 0.019 0.000 0.783 205 L CB -0.330 41.729 42.059 -0.000 0.000 0.919 205 L HN 0.776 nan 8.230 nan 0.000 0.442 206 A N -0.976 121.876 122.820 0.054 0.000 2.014 206 A HA -0.016 4.305 4.320 0.000 0.000 0.218 206 A C 2.399 180.026 177.584 0.071 0.000 1.163 206 A CA 1.310 53.372 52.037 0.041 0.000 0.652 206 A CB -0.693 18.325 19.000 0.030 0.000 0.808 206 A HN 0.428 nan 8.150 nan 0.000 0.449 207 A N -1.344 121.534 122.820 0.097 0.000 1.929 207 A HA -0.002 4.318 4.320 0.000 0.000 0.216 207 A C 2.008 179.614 177.584 0.038 0.000 1.176 207 A CA 1.226 53.292 52.037 0.048 0.000 0.628 207 A CB -0.744 18.252 19.000 -0.007 0.000 0.816 207 A HN 0.573 nan 8.150 nan 0.000 0.444 208 Y N -0.402 119.885 120.300 -0.023 0.000 2.274 208 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 208 Y C 2.517 178.435 175.900 0.029 0.000 1.145 208 Y CA 1.321 59.421 58.100 0.000 0.000 1.203 208 Y CB -0.226 38.198 38.460 -0.059 0.000 0.984 208 Y HN 0.125 nan 8.280 nan 0.000 0.533 209 V N -0.531 119.445 119.914 0.104 0.000 2.358 209 V HA -0.290 3.830 4.120 0.000 0.000 0.246 209 V C 2.419 178.558 176.094 0.074 0.000 1.047 209 V CA 1.690 64.012 62.300 0.035 0.000 1.035 209 V CB -1.124 30.654 31.823 -0.075 0.000 0.658 209 V HN 0.450 nan 8.190 nan 0.000 0.452 210 A N -0.517 122.351 122.820 0.081 0.000 2.015 210 A HA -0.186 4.134 4.320 0.000 0.000 0.219 210 A C 2.249 179.870 177.584 0.062 0.000 1.163 210 A CA 1.692 53.781 52.037 0.087 0.000 0.646 210 A CB -0.326 18.755 19.000 0.135 0.000 0.806 210 A HN 0.538 nan 8.150 nan 0.000 0.448 211 K N -0.502 119.937 120.400 0.065 0.000 2.076 211 K HA 0.117 4.437 4.320 0.000 0.000 0.204 211 K C 2.222 178.879 176.600 0.095 0.000 1.051 211 K CA 1.083 57.401 56.287 0.052 0.000 0.949 211 K CB -0.172 32.334 32.500 0.009 0.000 0.726 211 K HN 0.409 nan 8.250 nan 0.000 0.443 212 A N 0.912 123.841 122.820 0.182 0.000 1.887 212 A HA 0.143 4.463 4.320 0.000 0.000 0.212 212 A C 0.932 178.692 177.584 0.294 0.000 1.198 212 A CA 0.331 52.529 52.037 0.269 0.000 0.628 212 A CB -0.057 19.212 19.000 0.448 0.000 0.847 212 A HN 0.101 nan 8.150 nan 0.000 0.449 213 I N 1.311 121.996 120.570 0.191 0.000 2.371 213 I HA 0.146 4.316 4.170 0.000 0.000 0.290 213 I C -0.737 175.333 176.117 -0.079 0.000 1.028 213 I CA -0.515 60.796 61.300 0.018 0.000 1.345 213 I CB 0.963 38.871 38.000 -0.154 0.000 1.407 213 I HN 0.109 nan 8.210 nan 0.000 0.501 214 D N 9.430 129.777 120.400 -0.089 0.000 2.374 214 D HA 0.167 4.807 4.640 0.000 0.000 0.240 214 D C -1.719 174.472 176.300 -0.182 0.000 1.229 214 D CA -1.948 51.984 54.000 -0.114 0.000 0.895 214 D CB 1.363 42.112 40.800 -0.085 0.000 1.046 214 D HN 0.258 nan 8.370 nan 0.000 0.498 215 P HA -0.007 nan 4.420 nan 0.000 0.245 215 P C 0.853 178.042 177.300 -0.185 0.000 1.212 215 P CA 0.361 63.247 63.100 -0.356 0.000 0.774 215 P CB 0.171 31.456 31.700 -0.692 0.000 0.999 216 S N -0.781 114.841 115.700 -0.130 0.000 2.535 216 S HA 0.078 4.548 4.470 0.000 0.000 0.214 216 S C 0.961 175.509 174.600 -0.087 0.000 0.980 216 S CA -0.599 57.552 58.200 -0.082 0.000 0.907 216 S CB -1.162 62.001 63.200 -0.062 0.000 0.790 216 S HN 0.211 nan 8.310 nan 0.000 0.510 217 I N 2.068 122.570 120.570 -0.114 0.000 2.813 217 I HA 0.448 4.618 4.170 0.000 0.000 0.287 217 I C 0.143 176.173 176.117 -0.145 0.000 1.196 217 I CA -0.338 60.888 61.300 -0.123 0.000 1.421 217 I CB 0.650 38.571 38.000 -0.132 0.000 1.365 217 I HN 0.315 nan 8.210 nan 0.000 0.591 218 S N 3.051 118.669 115.700 -0.136 0.000 2.900 218 S HA 0.425 4.895 4.470 0.000 0.000 0.320 218 S C -0.012 174.465 174.600 -0.205 0.000 1.130 218 S CA -0.872 57.240 58.200 -0.147 0.000 0.863 218 S CB 0.552 63.751 63.200 -0.001 0.000 1.295 218 S HN 0.851 nan 8.310 nan 0.000 0.596 219 W N 1.166 122.432 121.300 -0.057 0.000 2.595 219 W HA 0.167 4.827 4.660 0.000 0.000 0.257 219 W C 2.225 178.751 176.519 0.012 0.000 1.267 219 W CA 0.419 57.675 57.345 -0.147 0.000 1.300 219 W CB -0.072 29.207 29.460 -0.302 0.000 1.120 219 W HN 0.658 nan 8.180 nan 0.000 0.618 220 E N 0.243 120.584 120.200 0.235 0.000 2.106 220 E HA -0.169 4.181 4.350 0.000 0.000 0.192 220 E C 1.423 178.129 176.600 0.176 0.000 0.984 220 E CA 1.249 57.770 56.400 0.202 0.000 0.806 220 E CB -0.471 29.309 29.700 0.134 0.000 0.750 220 E HN 0.449 nan 8.360 nan 0.000 0.458 221 D N 0.454 120.914 120.400 0.100 0.000 2.224 221 D HA -0.088 4.552 4.640 0.000 0.000 0.205 221 D C 1.852 178.284 176.300 0.221 0.000 0.965 221 D CA 0.363 54.435 54.000 0.121 0.000 0.852 221 D CB 0.242 41.037 40.800 -0.009 0.000 0.947 221 D HN 0.128 nan 8.370 nan 0.000 0.494 222 I N 1.560 122.207 120.570 0.127 0.000 2.286 222 I HA -0.176 3.994 4.170 0.000 0.000 0.245 222 I C 2.300 178.552 176.117 0.224 0.000 1.104 222 I CA 0.941 62.321 61.300 0.134 0.000 1.397 222 I CB -0.695 37.342 38.000 0.061 0.000 1.072 222 I HN -0.064 nan 8.210 nan 0.000 0.417 223 K N -0.339 120.240 120.400 0.298 0.000 2.044 223 K HA -0.274 4.047 4.320 0.000 0.000 0.210 223 K C 2.078 178.810 176.600 0.220 0.000 1.049 223 K CA 2.190 58.638 56.287 0.269 0.000 0.927 223 K CB -0.451 32.211 32.500 0.269 0.000 0.713 223 K HN 0.343 nan 8.250 nan 0.000 0.443 224 W N 1.543 122.883 121.300 0.067 0.000 2.335 224 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 224 W C 1.799 178.337 176.519 0.030 0.000 1.213 224 W CA 1.172 58.541 57.345 0.040 0.000 1.274 224 W CB -0.472 29.005 29.460 0.028 0.000 1.148 224 W HN 0.024 nan 8.180 nan 0.000 0.498 225 L N 1.381 122.619 121.223 0.026 0.000 2.083 225 L HA -0.139 4.202 4.340 0.000 0.000 0.209 225 L C 2.648 179.409 176.870 -0.181 0.000 1.083 225 L CA 1.844 56.555 54.840 -0.215 0.000 0.752 225 L CB -1.021 41.035 42.059 -0.004 0.000 0.899 225 L HN -0.081 nan 8.230 nan 0.000 0.433 226 R N -0.176 120.292 120.500 -0.053 0.000 2.073 226 R HA -0.105 4.235 4.340 0.000 0.000 0.234 226 R C 2.359 178.611 176.300 -0.079 0.000 1.134 226 R CA 1.488 57.567 56.100 -0.034 0.000 0.952 226 R CB -0.397 29.928 30.300 0.040 0.000 0.850 226 R HN 0.380 nan 8.270 nan 0.000 0.433 227 R N 0.260 120.704 120.500 -0.094 0.000 2.193 227 R HA -0.112 4.228 4.340 0.000 0.000 0.229 227 R C 1.960 178.153 176.300 -0.179 0.000 1.110 227 R CA 0.599 56.635 56.100 -0.106 0.000 0.988 227 R CB -0.205 30.051 30.300 -0.074 0.000 0.871 227 R HN 0.063 nan 8.270 nan 0.000 0.458 228 L N -0.210 120.832 121.223 -0.302 0.000 2.395 228 L HA 0.059 4.399 4.340 0.000 0.000 0.218 228 L C 0.428 177.167 176.870 -0.217 0.000 1.130 228 L CA 1.398 56.019 54.840 -0.365 0.000 0.826 228 L CB 0.396 42.053 42.059 -0.670 0.000 0.941 228 L HN -0.067 nan 8.230 nan 0.000 0.451 229 T N -2.865 111.595 114.554 -0.156 0.000 2.942 229 T HA 0.266 4.616 4.350 0.000 0.000 0.327 229 T C 0.531 175.193 174.700 -0.063 0.000 1.360 229 T CA 0.031 62.073 62.100 -0.096 0.000 1.055 229 T CB 1.205 70.020 68.868 -0.088 0.000 1.261 229 T HN 0.114 nan 8.240 nan 0.000 0.485 230 S N 3.188 118.864 115.700 -0.039 0.000 2.575 230 S HA 0.327 4.797 4.470 0.000 0.000 0.215 230 S C 0.887 175.481 174.600 -0.009 0.000 0.966 230 S CA -0.423 57.764 58.200 -0.022 0.000 0.911 230 S CB -0.446 62.745 63.200 -0.014 0.000 0.780 230 S HN 0.640 nan 8.310 nan 0.000 0.514 231 L N 2.331 123.549 121.223 -0.007 0.000 2.483 231 L HA 0.237 4.577 4.340 0.000 0.000 0.276 231 L C -2.328 174.540 176.870 -0.003 0.000 1.213 231 L CA -1.720 53.128 54.840 0.013 0.000 0.843 231 L CB -0.132 41.943 42.059 0.028 0.000 1.107 231 L HN 0.030 nan 8.230 nan 0.000 0.487 232 P HA 0.100 nan 4.420 nan 0.000 0.263 232 P C -0.737 176.509 177.300 -0.090 0.000 1.195 232 P CA 0.436 63.519 63.100 -0.028 0.000 0.762 232 P CB 0.348 32.044 31.700 -0.006 0.000 0.799 233 I N 2.968 123.473 120.570 -0.108 0.000 2.412 233 I HA 0.357 4.528 4.170 0.000 0.000 0.296 233 I C -0.237 175.742 176.117 -0.229 0.000 0.987 233 I CA -0.949 60.254 61.300 -0.162 0.000 1.180 233 I CB 1.904 39.850 38.000 -0.091 0.000 1.340 233 I HN -0.030 nan 8.210 nan 0.000 0.455 234 V N 5.110 124.780 119.914 -0.406 0.000 2.444 234 V HA 0.489 4.609 4.120 0.000 0.000 0.294 234 V C 0.290 176.249 176.094 -0.225 0.000 1.022 234 V CA -0.767 61.292 62.300 -0.402 0.000 0.850 234 V CB 1.703 32.987 31.823 -0.898 0.000 0.992 234 V HN 0.846 nan 8.190 nan 0.000 0.426 235 A N 4.835 127.608 122.820 -0.078 0.000 2.438 235 A HA 0.396 4.716 4.320 0.000 0.000 0.280 235 A C 0.186 177.770 177.584 0.000 0.000 1.160 235 A CA -0.007 52.012 52.037 -0.031 0.000 0.821 235 A CB -0.111 18.910 19.000 0.034 0.000 1.101 235 A HN 0.790 nan 8.150 nan 0.000 0.515 236 K N 2.685 123.075 120.400 -0.016 0.000 2.240 236 K HA 0.497 4.818 4.320 0.000 0.000 0.271 236 K C 0.704 177.293 176.600 -0.017 0.000 1.018 236 K CA 0.409 56.693 56.287 -0.006 0.000 0.874 236 K CB 0.414 32.895 32.500 -0.033 0.000 1.098 236 K HN 1.392 nan 8.250 nan 0.000 0.458 237 G N 4.350 113.156 108.800 0.011 0.000 2.143 237 G HA2 -0.134 3.826 3.960 0.000 0.000 0.175 237 G HA3 -0.134 3.826 3.960 0.000 0.000 0.175 237 G C -0.080 174.847 174.900 0.045 0.000 1.004 237 G CA -0.492 44.629 45.100 0.035 0.000 0.671 237 G HN 0.509 nan 8.290 nan 0.000 0.512 238 I N 1.053 121.653 120.570 0.050 0.000 2.556 238 I HA 0.277 4.447 4.170 0.000 0.000 0.284 238 I C 1.489 177.641 176.117 0.059 0.000 1.114 238 I CA 0.163 61.504 61.300 0.067 0.000 1.418 238 I CB 1.089 39.142 38.000 0.087 0.000 1.394 238 I HN 0.079 nan 8.210 nan 0.000 0.552 239 L N 5.754 127.013 121.223 0.061 0.000 2.966 239 L HA 0.261 4.601 4.340 0.000 0.000 0.262 239 L C 0.660 177.560 176.870 0.049 0.000 1.165 239 L CA 0.027 54.897 54.840 0.051 0.000 0.978 239 L CB 0.230 42.318 42.059 0.049 0.000 1.337 239 L HN 0.541 nan 8.230 nan 0.000 0.563 240 R N -0.944 119.591 120.500 0.058 0.000 2.740 240 R HA 0.426 4.766 4.340 0.000 0.000 0.282 240 R C 0.988 177.316 176.300 0.046 0.000 0.969 240 R CA -0.102 56.029 56.100 0.052 0.000 0.918 240 R CB 1.711 32.048 30.300 0.062 0.000 1.175 240 R HN -0.059 nan 8.270 nan 0.000 0.464 241 G N 1.239 110.058 108.800 0.031 0.000 2.418 241 G HA2 -0.298 3.663 3.960 0.000 0.000 0.217 241 G HA3 -0.298 3.663 3.960 0.000 0.000 0.217 241 G C 0.816 175.723 174.900 0.012 0.000 1.158 241 G CA 1.210 46.321 45.100 0.018 0.000 0.771 241 G HN 0.770 nan 8.290 nan 0.000 0.545 242 D N 1.057 121.466 120.400 0.015 0.000 2.117 242 D HA -0.087 4.553 4.640 0.000 0.000 0.198 242 D C 1.593 177.887 176.300 -0.009 0.000 0.982 242 D CA 1.182 55.180 54.000 -0.003 0.000 0.828 242 D CB -0.642 40.159 40.800 0.002 0.000 0.967 242 D HN 0.153 nan 8.370 nan 0.000 0.464 243 D N 0.560 120.996 120.400 0.059 0.000 2.149 243 D HA -0.086 4.554 4.640 0.000 0.000 0.198 243 D C 2.150 178.517 176.300 0.113 0.000 0.990 243 D CA 1.771 55.863 54.000 0.153 0.000 0.839 243 D CB -0.472 40.474 40.800 0.243 0.000 0.948 243 D HN 0.341 nan 8.370 nan 0.000 0.460 244 A N 0.989 123.850 122.820 0.069 0.000 1.877 244 A HA -0.195 4.125 4.320 0.000 0.000 0.216 244 A C 2.183 179.762 177.584 -0.007 0.000 1.186 244 A CA 1.313 53.377 52.037 0.045 0.000 0.620 244 A CB -0.433 18.583 19.000 0.025 0.000 0.822 244 A HN 0.129 nan 8.150 nan 0.000 0.443 245 R N -0.881 119.596 120.500 -0.039 0.000 2.091 245 R HA -0.175 4.165 4.340 0.000 0.000 0.238 245 R C 2.197 178.421 176.300 -0.126 0.000 1.136 245 R CA 1.586 57.645 56.100 -0.068 0.000 0.959 245 R CB -0.292 29.968 30.300 -0.067 0.000 0.856 245 R HN 0.579 nan 8.270 nan 0.000 0.437 246 E N 0.757 120.815 120.200 -0.236 0.000 2.110 246 E HA -0.121 4.229 4.350 0.000 0.000 0.193 246 E C 1.825 178.144 176.600 -0.468 0.000 0.988 246 E CA 1.476 57.569 56.400 -0.511 0.000 0.804 246 E CB -0.152 28.926 29.700 -1.036 0.000 0.745 246 E HN 0.335 nan 8.360 nan 0.000 0.458 247 A N -0.125 122.561 122.820 -0.223 0.000 1.902 247 A HA -0.160 4.160 4.320 0.000 0.000 0.217 247 A C 2.473 180.105 177.584 0.080 0.000 1.181 247 A CA 1.664 53.769 52.037 0.113 0.000 0.623 247 A CB -0.763 18.373 19.000 0.227 0.000 0.818 247 A HN 0.187 nan 8.150 nan 0.000 0.443 248 V N 0.331 120.253 119.914 0.013 0.000 2.295 248 V HA -0.289 3.831 4.120 0.000 0.000 0.246 248 V C 2.546 178.639 176.094 -0.001 0.000 1.049 248 V CA 2.425 64.726 62.300 0.002 0.000 1.024 248 V CB -0.700 31.109 31.823 -0.023 0.000 0.648 248 V HN 0.731 nan 8.190 nan 0.000 0.447 249 K N -0.637 119.745 120.400 -0.028 0.000 2.152 249 K HA -0.211 4.110 4.320 0.000 0.000 0.206 249 K C 1.880 178.422 176.600 -0.097 0.000 1.048 249 K CA 1.603 57.844 56.287 -0.076 0.000 0.933 249 K CB -0.217 32.205 32.500 -0.129 0.000 0.721 249 K HN 0.615 nan 8.250 nan 0.000 0.447 250 H N -1.161 117.871 119.070 -0.063 0.000 2.533 250 H HA 0.079 4.636 4.556 0.001 0.000 0.271 250 H C 0.738 176.087 175.328 0.036 0.000 1.000 250 H CA 0.565 56.624 56.048 0.018 0.000 1.149 250 H CB 0.578 30.414 29.762 0.124 0.000 1.375 250 H HN 0.578 nan 8.280 nan 0.000 0.582 251 G N 1.269 110.122 108.800 0.089 0.000 2.143 251 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 251 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 251 G C 0.252 175.182 174.900 0.051 0.000 0.991 251 G CA -0.016 45.113 45.100 0.048 0.000 0.689 251 G HN 0.250 nan 8.290 nan 0.000 0.522 252 L N -0.728 120.540 121.223 0.075 0.000 2.453 252 L HA 0.348 4.688 4.340 0.000 0.000 0.261 252 L C 1.371 178.246 176.870 0.009 0.000 1.179 252 L CA -0.168 54.698 54.840 0.043 0.000 0.813 252 L CB 0.483 42.586 42.059 0.073 0.000 1.110 252 L HN 0.145 nan 8.230 nan 0.000 0.466 253 N N -0.142 118.546 118.700 -0.021 0.000 2.236 253 N HA 0.271 5.011 4.740 0.000 0.000 0.196 253 N C 0.026 175.523 175.510 -0.022 0.000 1.114 253 N CA 0.000 53.036 53.050 -0.023 0.000 0.859 253 N CB 0.963 39.433 38.487 -0.028 0.000 0.982 253 N HN 0.719 nan 8.380 nan 0.000 0.493 254 G N -0.151 108.635 108.800 -0.024 0.000 2.387 254 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 254 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 254 G C -2.092 172.817 174.900 0.014 0.000 1.509 254 G CA -0.679 44.415 45.100 -0.010 0.000 0.806 254 G HN -0.094 nan 8.290 nan 0.000 0.546 255 I N 1.051 121.623 120.570 0.004 0.000 2.436 255 I HA 0.386 4.556 4.170 0.000 0.000 0.289 255 I C -0.775 175.445 176.117 0.172 0.000 1.010 255 I CA -0.921 60.413 61.300 0.058 0.000 1.098 255 I CB 1.513 39.524 38.000 0.018 0.000 1.266 255 I HN 0.390 nan 8.210 nan 0.000 0.434 256 L N 8.255 129.598 121.223 0.201 0.000 2.270 256 L HA 0.345 4.685 4.340 0.000 0.000 0.286 256 L C -0.173 176.763 176.870 0.111 0.000 1.059 256 L CA -0.347 54.628 54.840 0.224 0.000 0.839 256 L CB 0.891 43.031 42.059 0.135 0.000 1.221 256 L HN 0.299 nan 8.230 nan 0.000 0.431 257 V N 4.823 124.803 119.914 0.109 0.000 2.409 257 V HA 0.317 4.437 4.120 0.000 0.000 0.270 257 V C 0.572 176.703 176.094 0.062 0.000 1.019 257 V CA 0.307 62.647 62.300 0.067 0.000 1.066 257 V CB 0.014 31.865 31.823 0.046 0.000 1.021 257 V HN 0.889 nan 8.190 nan 0.000 0.476 258 S N 3.928 119.655 115.700 0.045 0.000 2.536 258 S HA 0.484 4.955 4.470 0.000 0.000 0.271 258 S C -0.020 174.610 174.600 0.050 0.000 1.134 258 S CA -0.764 57.456 58.200 0.033 0.000 0.897 258 S CB 1.507 64.698 63.200 -0.014 0.000 1.094 258 S HN 0.840 nan 8.310 nan 0.000 0.473 259 N N 2.101 120.838 118.700 0.061 0.000 2.321 259 N HA 0.194 4.934 4.740 0.000 0.000 0.242 259 N C -0.028 175.571 175.510 0.149 0.000 1.141 259 N CA -0.139 52.963 53.050 0.088 0.000 0.864 259 N CB -0.637 37.891 38.487 0.067 0.000 1.100 259 N HN 0.909 nan 8.380 nan 0.000 0.510 260 H N -0.020 119.056 119.070 0.010 0.000 2.839 260 H HA -0.138 4.418 4.556 0.000 0.000 0.298 260 H C 1.118 176.444 175.328 -0.003 0.000 1.224 260 H CA 0.739 56.791 56.048 0.006 0.000 1.144 260 H CB -1.295 28.483 29.762 0.026 0.000 1.372 260 H HN 0.665 nan 8.280 nan 0.000 0.408 261 G N -0.661 108.183 108.800 0.074 0.000 2.179 261 G HA2 -0.012 3.949 3.960 0.000 0.000 0.257 261 G HA3 -0.012 3.949 3.960 0.000 0.000 0.257 261 G C 0.857 175.794 174.900 0.062 0.000 1.010 261 G CA 1.067 46.197 45.100 0.049 0.000 0.736 261 G HN 1.978 nan 8.290 nan 0.000 0.513 262 A N -2.297 120.569 122.820 0.077 0.000 2.905 262 A HA -0.224 4.097 4.320 0.000 0.000 0.260 262 A C 1.442 179.050 177.584 0.040 0.000 1.398 262 A CA 2.284 54.355 52.037 0.057 0.000 0.840 262 A CB -1.712 17.317 19.000 0.048 0.000 1.059 262 A HN 1.221 nan 8.150 nan 0.000 0.647 263 R N -1.327 119.206 120.500 0.055 0.000 2.397 263 R HA 0.169 4.509 4.340 0.000 0.000 0.241 263 R C 1.770 178.036 176.300 -0.058 0.000 0.914 263 R CA 0.517 56.620 56.100 0.005 0.000 1.071 263 R CB 0.113 30.437 30.300 0.041 0.000 1.116 263 R HN 0.626 nan 8.270 nan 0.000 0.524 264 Q N 0.184 119.954 119.800 -0.050 0.000 2.263 264 Q HA 0.168 4.508 4.340 0.000 0.000 0.218 264 Q C -0.007 175.980 176.000 -0.023 0.000 0.992 264 Q CA 0.060 55.818 55.803 -0.075 0.000 0.844 264 Q CB -0.407 28.278 28.738 -0.087 0.000 1.126 264 Q HN 0.051 nan 8.270 nan 0.000 0.547 265 L N 3.073 124.296 121.223 0.001 0.000 2.268 265 L HA 0.220 4.560 4.340 0.000 0.000 0.289 265 L C -0.735 176.144 176.870 0.014 0.000 1.064 265 L CA -0.135 54.711 54.840 0.010 0.000 0.824 265 L CB 0.380 42.450 42.059 0.020 0.000 1.202 265 L HN 0.123 nan 8.230 nan 0.000 0.433 266 D N 3.722 124.128 120.400 0.009 0.000 2.350 266 D HA 0.503 5.143 4.640 0.000 0.000 0.249 266 D C 1.015 177.324 176.300 0.015 0.000 1.119 266 D CA 1.089 55.096 54.000 0.012 0.000 0.886 266 D CB 1.105 41.910 40.800 0.008 0.000 1.195 266 D HN 0.820 nan 8.370 nan 0.000 0.437 267 G N 1.853 110.664 108.800 0.019 0.000 2.163 267 G HA2 -0.163 3.797 3.960 0.000 0.000 0.213 267 G HA3 -0.163 3.797 3.960 0.000 0.000 0.213 267 G C 0.313 175.225 174.900 0.022 0.000 0.991 267 G CA 0.062 45.173 45.100 0.018 0.000 0.653 267 G HN 0.955 nan 8.290 nan 0.000 0.518 268 V N -1.793 118.136 119.914 0.026 0.000 2.953 268 V HA 0.781 4.901 4.120 0.000 0.000 0.304 268 V C -1.265 174.846 176.094 0.029 0.000 1.073 268 V CA -2.131 60.187 62.300 0.029 0.000 1.064 268 V CB 0.766 32.610 31.823 0.034 0.000 1.047 268 V HN 0.070 nan 8.190 nan 0.000 0.478 269 P HA 0.321 nan 4.420 nan 0.000 0.271 269 P C -0.264 177.053 177.300 0.028 0.000 1.233 269 P CA 0.044 63.162 63.100 0.029 0.000 0.789 269 P CB 0.226 31.946 31.700 0.033 0.000 0.951 270 A N 1.019 123.853 122.820 0.022 0.000 2.498 270 A HA 0.192 4.513 4.320 0.000 0.000 0.239 270 A C 1.645 179.219 177.584 -0.016 0.000 1.068 270 A CA 0.571 52.611 52.037 0.004 0.000 0.766 270 A CB -0.702 18.289 19.000 -0.015 0.000 1.003 270 A HN 0.708 nan 8.150 nan 0.000 0.497 271 T N 0.960 115.498 114.554 -0.026 0.000 2.788 271 T HA -0.202 4.148 4.350 0.000 0.000 0.268 271 T C 1.604 176.251 174.700 -0.089 0.000 1.044 271 T CA 1.611 63.695 62.100 -0.026 0.000 1.139 271 T CB -0.422 68.454 68.868 0.012 0.000 0.867 271 T HN 0.510 nan 8.240 nan 0.000 0.454 272 I N 2.283 122.716 120.570 -0.229 0.000 2.454 272 I HA -0.101 4.069 4.170 0.000 0.000 0.254 272 I C 1.458 177.489 176.117 -0.143 0.000 1.156 272 I CA 1.144 62.225 61.300 -0.365 0.000 1.433 272 I CB -0.471 37.000 38.000 -0.881 0.000 1.082 272 I HN 0.117 nan 8.210 nan 0.000 0.432 273 D N -0.465 119.953 120.400 0.028 0.000 2.162 273 D HA -0.048 4.592 4.640 0.000 0.000 0.203 273 D C 2.274 178.642 176.300 0.113 0.000 0.967 273 D CA 1.719 55.831 54.000 0.186 0.000 0.840 273 D CB -0.110 40.773 40.800 0.139 0.000 0.972 273 D HN 0.387 nan 8.370 nan 0.000 0.482 274 V N -0.678 119.262 119.914 0.043 0.000 2.951 274 V HA -0.007 4.113 4.120 0.000 0.000 0.255 274 V C 2.308 178.409 176.094 0.011 0.000 1.088 274 V CA 0.319 62.639 62.300 0.034 0.000 1.109 274 V CB -0.666 31.174 31.823 0.029 0.000 0.724 274 V HN -0.011 nan 8.190 nan 0.000 0.471 275 L N 1.704 122.911 121.223 -0.027 0.000 2.021 275 L HA -0.057 4.283 4.340 0.000 0.000 0.215 275 L C 0.084 176.923 176.870 -0.053 0.000 1.074 275 L CA 2.808 57.614 54.840 -0.057 0.000 0.760 275 L CB -1.680 40.310 42.059 -0.116 0.000 0.889 275 L HN 0.293 nan 8.230 nan 0.000 0.433 276 P HA -0.204 nan 4.420 nan 0.000 0.215 276 P C 1.470 178.771 177.300 0.003 0.000 1.153 276 P CA 1.651 64.738 63.100 -0.022 0.000 0.853 276 P CB -0.051 31.672 31.700 0.037 0.000 0.788 277 E N -0.494 119.719 120.200 0.022 0.000 2.085 277 E HA -0.203 4.147 4.350 0.000 0.000 0.194 277 E C 1.761 178.364 176.600 0.006 0.000 0.994 277 E CA 1.189 57.601 56.400 0.020 0.000 0.801 277 E CB -0.498 29.220 29.700 0.029 0.000 0.743 277 E HN 0.050 nan 8.360 nan 0.000 0.453 278 I N 0.222 120.792 120.570 0.000 0.000 2.202 278 I HA -0.230 3.940 4.170 0.000 0.000 0.242 278 I C 2.362 178.464 176.117 -0.024 0.000 1.091 278 I CA 0.642 61.938 61.300 -0.007 0.000 1.368 278 I CB -0.407 37.592 38.000 -0.002 0.000 1.058 278 I HN 0.038 nan 8.210 nan 0.000 0.410 279 V N 0.521 120.413 119.914 -0.036 0.000 2.252 279 V HA -0.379 3.741 4.120 0.000 0.000 0.249 279 V C 2.525 178.598 176.094 -0.036 0.000 1.056 279 V CA 2.417 64.688 62.300 -0.049 0.000 1.022 279 V CB -0.727 31.062 31.823 -0.057 0.000 0.641 279 V HN 0.540 nan 8.190 nan 0.000 0.445 280 E N 0.090 120.277 120.200 -0.022 0.000 2.051 280 E HA -0.234 4.116 4.350 0.000 0.000 0.192 280 E C 2.183 178.773 176.600 -0.016 0.000 0.991 280 E CA 1.420 57.811 56.400 -0.015 0.000 0.799 280 E CB -0.299 29.399 29.700 -0.003 0.000 0.748 280 E HN 0.569 nan 8.360 nan 0.000 0.449 281 A N 0.342 123.154 122.820 -0.014 0.000 2.019 281 A HA -0.104 4.216 4.320 0.000 0.000 0.219 281 A C 2.260 179.830 177.584 -0.023 0.000 1.164 281 A CA 1.231 53.259 52.037 -0.015 0.000 0.644 281 A CB -0.242 18.753 19.000 -0.009 0.000 0.805 281 A HN 0.257 nan 8.150 nan 0.000 0.449 282 V N -0.538 119.359 119.914 -0.029 0.000 3.235 282 V HA -0.063 4.057 4.120 0.000 0.000 0.259 282 V C 0.692 176.764 176.094 -0.037 0.000 1.133 282 V CA 1.009 63.287 62.300 -0.036 0.000 1.128 282 V CB -0.961 30.833 31.823 -0.048 0.000 0.757 282 V HN 0.741 nan 8.190 nan 0.000 0.469 283 E N -0.234 119.946 120.200 -0.033 0.000 2.403 283 E HA -0.313 4.037 4.350 0.000 0.000 0.241 283 E C 1.240 177.820 176.600 -0.034 0.000 1.201 283 E CA 0.379 56.761 56.400 -0.030 0.000 0.721 283 E CB -1.499 28.186 29.700 -0.026 0.000 1.245 283 E HN 0.808 nan 8.360 nan 0.000 0.392 284 G N -0.434 108.340 108.800 -0.043 0.000 2.168 284 G HA2 -0.421 3.539 3.960 0.000 0.000 0.263 284 G HA3 -0.421 3.539 3.960 0.000 0.000 0.263 284 G C 0.775 175.648 174.900 -0.045 0.000 0.977 284 G CA 0.873 45.946 45.100 -0.046 0.000 0.659 284 G HN 0.402 nan 8.290 nan 0.000 0.533 285 K N -0.580 119.794 120.400 -0.043 0.000 2.228 285 K HA 0.326 4.646 4.320 0.000 0.000 0.202 285 K C 1.265 177.839 176.600 -0.043 0.000 1.051 285 K CA 1.404 57.668 56.287 -0.038 0.000 0.960 285 K CB 0.266 32.747 32.500 -0.033 0.000 0.743 285 K HN 0.927 nan 8.250 nan 0.000 0.458 286 V N -1.901 117.976 119.914 -0.061 0.000 3.130 286 V HA 0.358 4.478 4.120 0.000 0.000 0.310 286 V C -0.996 175.013 176.094 -0.141 0.000 1.158 286 V CA -1.310 60.943 62.300 -0.079 0.000 1.029 286 V CB 2.063 33.847 31.823 -0.065 0.000 1.057 286 V HN -0.028 nan 8.190 nan 0.000 0.436 287 E N 0.864 120.944 120.200 -0.199 0.000 2.392 287 E HA 0.480 4.831 4.350 0.000 0.000 0.264 287 E C -0.946 175.278 176.600 -0.627 0.000 1.024 287 E CA -0.226 55.934 56.400 -0.401 0.000 0.903 287 E CB 1.655 31.087 29.700 -0.446 0.000 0.963 287 E HN 0.613 nan 8.360 nan 0.000 0.432 288 V N 4.639 124.181 119.914 -0.621 0.000 2.459 288 V HA 0.405 4.525 4.120 0.000 0.000 0.295 288 V C -0.586 175.138 176.094 -0.616 0.000 1.029 288 V CA -0.584 61.416 62.300 -0.500 0.000 0.874 288 V CB 0.529 32.221 31.823 -0.219 0.000 0.985 288 V HN 0.478 nan 8.190 nan 0.000 0.438 289 F N 3.986 123.977 119.950 0.068 0.000 2.594 289 F HA 0.804 5.331 4.527 0.000 0.000 0.335 289 F C -0.224 175.646 175.800 0.116 0.000 1.058 289 F CA -1.014 57.067 58.000 0.134 0.000 0.981 289 F CB 1.795 41.000 39.000 0.341 0.000 1.289 289 F HN 0.332 nan 8.300 nan 0.000 0.490 290 L N 1.548 122.980 121.223 0.348 0.000 2.422 290 L HA 0.619 4.959 4.340 0.000 0.000 0.264 290 L C -1.801 175.219 176.870 0.249 0.000 0.984 290 L CA -0.413 54.559 54.840 0.219 0.000 0.819 290 L CB 1.912 44.050 42.059 0.131 0.000 1.330 290 L HN 0.851 nan 8.230 nan 0.000 0.410 291 D N 2.398 122.901 120.400 0.173 0.000 2.592 291 D HA 0.803 5.443 4.640 0.000 0.000 0.263 291 D C -0.399 175.972 176.300 0.117 0.000 1.132 291 D CA -0.095 53.992 54.000 0.144 0.000 0.996 291 D CB 2.009 42.864 40.800 0.092 0.000 1.442 291 D HN 0.917 nan 8.370 nan 0.000 0.486 292 G N -1.494 107.372 108.800 0.110 0.000 3.238 292 G HA2 0.466 4.426 3.960 0.000 0.000 0.684 292 G HA3 0.466 4.426 3.960 0.000 0.000 0.684 292 G C 0.740 175.771 174.900 0.219 0.000 1.156 292 G CA 0.355 45.526 45.100 0.119 0.000 1.048 292 G HN 1.831 nan 8.290 nan 0.000 0.462 293 G N -0.845 108.076 108.800 0.201 0.000 2.195 293 G HA2 -0.012 3.948 3.960 0.000 0.000 0.246 293 G HA3 -0.012 3.948 3.960 0.000 0.000 0.246 293 G C 0.658 175.654 174.900 0.159 0.000 0.984 293 G CA 0.439 45.711 45.100 0.288 0.000 0.633 293 G HN 1.964 nan 8.290 nan 0.000 0.525 294 V N 1.965 121.910 119.914 0.052 0.000 2.446 294 V HA 0.458 4.578 4.120 0.000 0.000 0.276 294 V C 1.302 177.316 176.094 -0.133 0.000 1.030 294 V CA 0.541 62.734 62.300 -0.178 0.000 1.033 294 V CB 1.061 32.816 31.823 -0.114 0.000 0.993 294 V HN 0.420 nan 8.190 nan 0.000 0.477 295 R N 2.979 123.368 120.500 -0.185 0.000 2.637 295 R HA 0.315 4.655 4.340 0.000 0.000 0.262 295 R C 0.062 176.308 176.300 -0.090 0.000 0.959 295 R CA -0.137 55.912 56.100 -0.084 0.000 1.061 295 R CB 0.828 31.118 30.300 -0.017 0.000 1.610 295 R HN 0.515 nan 8.270 nan 0.000 0.548 296 K N -0.608 119.702 120.400 -0.150 0.000 2.443 296 K HA 0.460 4.780 4.320 0.000 0.000 0.251 296 K C 0.785 177.334 176.600 -0.085 0.000 0.972 296 K CA -0.274 55.957 56.287 -0.093 0.000 0.833 296 K CB 2.071 34.525 32.500 -0.076 0.000 1.317 296 K HN -0.051 nan 8.250 nan 0.000 0.441 297 G N 0.030 108.828 108.800 -0.003 0.000 2.440 297 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 297 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 297 G C 1.372 176.347 174.900 0.124 0.000 1.154 297 G CA 1.917 47.075 45.100 0.096 0.000 0.767 297 G HN 0.740 nan 8.290 nan 0.000 0.552 298 T N -1.163 113.422 114.554 0.053 0.000 2.929 298 T HA -0.084 4.266 4.350 0.000 0.000 0.271 298 T C 1.756 176.467 174.700 0.018 0.000 1.085 298 T CA 1.649 63.787 62.100 0.063 0.000 1.125 298 T CB -0.233 68.666 68.868 0.051 0.000 0.874 298 T HN 0.161 nan 8.240 nan 0.000 0.494 299 D N 1.419 121.723 120.400 -0.160 0.000 2.104 299 D HA -0.065 4.575 4.640 0.000 0.000 0.194 299 D C 2.328 178.528 176.300 -0.167 0.000 0.994 299 D CA 1.068 54.786 54.000 -0.469 0.000 0.830 299 D CB -0.499 39.705 40.800 -0.992 0.000 0.959 299 D HN 0.370 nan 8.370 nan 0.000 0.452 300 V N 1.114 120.950 119.914 -0.130 0.000 2.343 300 V HA -0.198 3.922 4.120 0.000 0.000 0.247 300 V C 2.460 178.562 176.094 0.015 0.000 1.051 300 V CA 0.970 63.178 62.300 -0.152 0.000 1.036 300 V CB -0.488 31.075 31.823 -0.433 0.000 0.654 300 V HN 0.120 nan 8.190 nan 0.000 0.451 301 L N 0.323 121.680 121.223 0.224 0.000 2.017 301 L HA -0.153 4.187 4.340 0.000 0.000 0.208 301 L C 2.385 179.349 176.870 0.156 0.000 1.073 301 L CA 1.972 56.993 54.840 0.302 0.000 0.745 301 L CB -0.728 41.486 42.059 0.257 0.000 0.894 301 L HN 0.218 nan 8.230 nan 0.000 0.432 302 K N -0.569 119.912 120.400 0.135 0.000 2.057 302 K HA -0.085 4.235 4.320 0.000 0.000 0.207 302 K C 2.124 178.715 176.600 -0.015 0.000 1.049 302 K CA 1.302 57.639 56.287 0.085 0.000 0.931 302 K CB -0.464 32.137 32.500 0.169 0.000 0.714 302 K HN 0.463 nan 8.250 nan 0.000 0.440 303 A N 1.304 124.161 122.820 0.061 0.000 1.892 303 A HA -0.196 4.124 4.320 0.000 0.000 0.218 303 A C 2.091 179.654 177.584 -0.036 0.000 1.188 303 A CA 1.539 53.578 52.037 0.003 0.000 0.631 303 A CB -0.633 18.414 19.000 0.079 0.000 0.822 303 A HN 0.121 nan 8.150 nan 0.000 0.447 304 L N -0.521 120.703 121.223 0.002 0.000 2.056 304 L HA -0.090 4.250 4.340 0.000 0.000 0.207 304 L C 2.996 179.868 176.870 0.003 0.000 1.078 304 L CA 1.802 56.648 54.840 0.009 0.000 0.749 304 L CB -0.870 41.225 42.059 0.061 0.000 0.901 304 L HN 0.404 nan 8.230 nan 0.000 0.433 305 A N -0.822 122.005 122.820 0.012 0.000 1.908 305 A HA -0.182 4.138 4.320 0.000 0.000 0.218 305 A C 2.196 179.751 177.584 -0.048 0.000 1.181 305 A CA 1.613 53.652 52.037 0.002 0.000 0.627 305 A CB -0.810 18.207 19.000 0.029 0.000 0.818 305 A HN 0.399 nan 8.150 nan 0.000 0.445 306 L N -1.685 119.466 121.223 -0.121 0.000 2.610 306 L HA 0.141 4.482 4.340 0.000 0.000 0.232 306 L C 1.678 178.479 176.870 -0.115 0.000 1.149 306 L CA 0.633 55.366 54.840 -0.178 0.000 0.872 306 L CB -0.057 41.782 42.059 -0.366 0.000 0.992 306 L HN 0.646 nan 8.230 nan 0.000 0.447 307 G N -0.963 107.788 108.800 -0.081 0.000 2.205 307 G HA2 -0.167 3.794 3.960 0.000 0.000 0.180 307 G HA3 -0.167 3.794 3.960 0.000 0.000 0.180 307 G C 0.369 175.222 174.900 -0.079 0.000 1.004 307 G CA -0.216 44.843 45.100 -0.068 0.000 0.670 307 G HN 0.384 nan 8.290 nan 0.000 0.496 308 A N 0.217 122.993 122.820 -0.074 0.000 2.462 308 A HA 0.653 4.973 4.320 0.000 0.000 0.243 308 A C 1.271 178.819 177.584 -0.060 0.000 1.076 308 A CA 1.452 53.447 52.037 -0.071 0.000 0.773 308 A CB 0.635 19.622 19.000 -0.022 0.000 1.010 308 A HN 0.443 nan 8.150 nan 0.000 0.493 309 K N 0.828 121.173 120.400 -0.092 0.000 2.137 309 K HA 0.333 4.653 4.320 0.000 0.000 0.202 309 K C 0.431 177.058 176.600 0.046 0.000 1.052 309 K CA 1.554 57.821 56.287 -0.034 0.000 0.961 309 K CB 0.036 32.481 32.500 -0.091 0.000 0.741 309 K HN 1.045 nan 8.250 nan 0.000 0.452 310 A N -0.749 122.141 122.820 0.117 0.000 2.586 310 A HA 0.550 4.870 4.320 0.000 0.000 0.290 310 A C -1.432 176.143 177.584 -0.014 0.000 1.086 310 A CA -0.399 51.643 52.037 0.007 0.000 0.665 310 A CB 1.090 20.068 19.000 -0.037 0.000 1.279 310 A HN 0.166 nan 8.150 nan 0.000 0.423 311 V N -1.956 117.829 119.914 -0.215 0.000 2.960 311 V HA 0.961 5.081 4.120 0.000 0.000 0.315 311 V C -1.026 174.842 176.094 -0.377 0.000 1.087 311 V CA -0.987 61.228 62.300 -0.140 0.000 0.982 311 V CB 1.522 33.292 31.823 -0.088 0.000 1.039 311 V HN 0.777 nan 8.190 nan 0.000 0.437 312 F N 1.780 121.683 119.950 -0.078 0.000 2.508 312 F HA 0.779 5.307 4.527 0.000 0.000 0.325 312 F C 0.108 175.846 175.800 -0.103 0.000 1.090 312 F CA -0.905 57.022 58.000 -0.122 0.000 0.945 312 F CB 2.364 41.249 39.000 -0.191 0.000 1.156 312 F HN 0.623 nan 8.300 nan 0.000 0.463 313 V N 0.431 120.368 119.914 0.038 0.000 2.459 313 V HA 0.830 4.951 4.120 0.000 0.000 0.295 313 V C 0.133 176.196 176.094 -0.052 0.000 1.029 313 V CA -0.315 61.969 62.300 -0.026 0.000 0.874 313 V CB 0.810 32.587 31.823 -0.077 0.000 0.985 313 V HN 0.904 nan 8.190 nan 0.000 0.438 314 G N 3.143 111.890 108.800 -0.089 0.000 2.600 314 G HA2 0.076 4.036 3.960 0.000 0.000 0.225 314 G HA3 0.076 4.036 3.960 0.000 0.000 0.225 314 G C 1.173 175.909 174.900 -0.273 0.000 1.623 314 G CA -0.124 44.886 45.100 -0.151 0.000 0.903 314 G HN 0.623 nan 8.290 nan 0.000 0.574 315 R N 1.056 121.352 120.500 -0.341 0.000 2.117 315 R HA -0.094 4.246 4.340 0.000 0.000 0.243 315 R C -0.195 175.571 176.300 -0.889 0.000 1.143 315 R CA 1.798 57.481 56.100 -0.695 0.000 0.968 315 R CB -1.026 28.959 30.300 -0.526 0.000 0.863 315 R HN 0.322 nan 8.270 nan 0.000 0.444 316 P HA -0.128 nan 4.420 nan 0.000 0.220 316 P C 1.028 178.194 177.300 -0.224 0.000 1.148 316 P CA 1.007 63.994 63.100 -0.189 0.000 0.803 316 P CB -0.018 31.642 31.700 -0.066 0.000 0.782 317 I N -1.094 119.319 120.570 -0.262 0.000 2.252 317 I HA -0.144 4.026 4.170 0.000 0.000 0.245 317 I C 2.255 178.234 176.117 -0.229 0.000 1.102 317 I CA 1.403 62.578 61.300 -0.208 0.000 1.385 317 I CB -1.617 36.281 38.000 -0.170 0.000 1.064 317 I HN -0.116 nan 8.210 nan 0.000 0.414 318 V N -0.007 119.654 119.914 -0.422 0.000 2.407 318 V HA -0.255 3.865 4.120 0.000 0.000 0.248 318 V C 2.351 178.350 176.094 -0.158 0.000 1.055 318 V CA 1.687 63.687 62.300 -0.499 0.000 1.049 318 V CB -0.757 30.442 31.823 -1.041 0.000 0.662 318 V HN 0.428 nan 8.190 nan 0.000 0.455 319 W N 0.296 121.578 121.300 -0.031 0.000 2.381 319 W HA -0.019 4.641 4.660 0.000 0.000 0.301 319 W C 2.525 179.162 176.519 0.196 0.000 1.205 319 W CA 0.393 57.812 57.345 0.123 0.000 1.285 319 W CB -0.784 28.769 29.460 0.155 0.000 1.133 319 W HN 0.295 nan 8.180 nan 0.000 0.521 320 G N 1.042 109.971 108.800 0.215 0.000 2.459 320 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 320 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 320 G C 1.378 176.394 174.900 0.195 0.000 1.183 320 G CA 1.122 46.277 45.100 0.092 0.000 0.776 320 G HN 0.059 nan 8.290 nan 0.000 0.552 321 L N 1.377 122.657 121.223 0.094 0.000 2.013 321 L HA -0.029 4.311 4.340 0.000 0.000 0.212 321 L C 3.170 180.160 176.870 0.199 0.000 1.073 321 L CA 2.121 56.999 54.840 0.064 0.000 0.753 321 L CB -0.789 41.289 42.059 0.032 0.000 0.890 321 L HN 0.290 nan 8.230 nan 0.000 0.432 322 A N -2.243 120.770 122.820 0.322 0.000 2.066 322 A HA -0.178 4.142 4.320 0.000 0.000 0.218 322 A C 2.147 179.995 177.584 0.441 0.000 1.157 322 A CA 1.167 53.446 52.037 0.404 0.000 0.670 322 A CB -0.766 18.514 19.000 0.467 0.000 0.804 322 A HN 0.455 nan 8.150 nan 0.000 0.453 323 F N -0.430 119.708 119.950 0.314 0.000 2.094 323 F HA 0.064 4.591 4.527 0.000 0.000 0.291 323 F C 1.616 177.502 175.800 0.144 0.000 1.109 323 F CA 1.745 59.872 58.000 0.211 0.000 1.221 323 F CB 0.236 39.335 39.000 0.164 0.000 1.014 323 F HN 0.210 nan 8.300 nan 0.000 0.473 324 Q N -0.118 119.767 119.800 0.142 0.000 2.147 324 Q HA 0.234 4.574 4.340 0.000 0.000 0.287 324 Q C 0.630 176.560 176.000 -0.118 0.000 0.863 324 Q CA 0.200 55.984 55.803 -0.032 0.000 1.073 324 Q CB 0.851 29.597 28.738 0.014 0.000 1.298 324 Q HN 0.599 nan 8.270 nan 0.000 0.411 325 G N 2.181 110.745 108.800 -0.393 0.000 2.672 325 G HA2 -0.470 3.491 3.960 0.000 0.000 0.324 325 G HA3 -0.470 3.491 3.960 0.000 0.000 0.324 325 G C 0.705 175.406 174.900 -0.331 0.000 1.286 325 G CA 0.978 45.518 45.100 -0.933 0.000 1.004 325 G HN 0.517 nan 8.290 nan 0.000 0.548 326 E N 0.187 120.238 120.200 -0.249 0.000 2.058 326 E HA -0.196 4.154 4.350 0.000 0.000 0.194 326 E C 2.464 179.032 176.600 -0.054 0.000 0.997 326 E CA 1.661 57.997 56.400 -0.106 0.000 0.801 326 E CB -0.236 29.427 29.700 -0.062 0.000 0.746 326 E HN 0.507 nan 8.360 nan 0.000 0.450 327 K N -0.241 120.143 120.400 -0.027 0.000 2.097 327 K HA -0.119 4.201 4.320 0.000 0.000 0.206 327 K C 2.097 178.741 176.600 0.072 0.000 1.049 327 K CA 1.280 57.583 56.287 0.026 0.000 0.933 327 K CB -0.336 32.193 32.500 0.048 0.000 0.717 327 K HN 0.235 nan 8.250 nan 0.000 0.442 328 G N 0.621 109.486 108.800 0.110 0.000 2.440 328 G HA2 -0.207 3.754 3.960 0.000 0.000 0.218 328 G HA3 -0.207 3.754 3.960 0.000 0.000 0.218 328 G C 1.475 176.380 174.900 0.008 0.000 1.154 328 G CA 0.924 46.153 45.100 0.214 0.000 0.767 328 G HN 0.201 nan 8.290 nan 0.000 0.552 329 V N 0.604 120.496 119.914 -0.037 0.000 2.379 329 V HA -0.201 3.919 4.120 0.000 0.000 0.245 329 V C 2.729 178.767 176.094 -0.093 0.000 1.044 329 V CA 2.204 64.451 62.300 -0.089 0.000 1.036 329 V CB -0.460 31.316 31.823 -0.078 0.000 0.664 329 V HN 0.557 nan 8.190 nan 0.000 0.453 330 Q N -0.020 119.746 119.800 -0.057 0.000 2.084 330 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 330 Q C 1.906 177.875 176.000 -0.051 0.000 0.978 330 Q CA 2.174 57.948 55.803 -0.047 0.000 0.844 330 Q CB -0.167 28.557 28.738 -0.024 0.000 0.898 330 Q HN 0.601 nan 8.270 nan 0.000 0.426 331 D N -0.233 120.144 120.400 -0.039 0.000 2.084 331 D HA -0.151 4.489 4.640 0.000 0.000 0.194 331 D C 2.016 178.230 176.300 -0.143 0.000 0.990 331 D CA 1.444 55.423 54.000 -0.035 0.000 0.826 331 D CB -0.301 40.543 40.800 0.073 0.000 0.971 331 D HN 0.157 nan 8.370 nan 0.000 0.453 332 V N 1.118 120.850 119.914 -0.304 0.000 2.282 332 V HA -0.244 3.876 4.120 0.000 0.000 0.249 332 V C 2.659 178.645 176.094 -0.179 0.000 1.057 332 V CA 1.314 63.402 62.300 -0.352 0.000 1.032 332 V CB -0.472 31.111 31.823 -0.399 0.000 0.645 332 V HN 0.209 nan 8.190 nan 0.000 0.447 333 L N -0.724 120.418 121.223 -0.135 0.000 2.141 333 L HA -0.163 4.177 4.340 0.000 0.000 0.209 333 L C 2.496 179.328 176.870 -0.064 0.000 1.094 333 L CA 1.496 56.278 54.840 -0.096 0.000 0.763 333 L CB -0.471 41.538 42.059 -0.085 0.000 0.908 333 L HN 0.387 nan 8.230 nan 0.000 0.437 334 E N 0.036 120.204 120.200 -0.053 0.000 2.158 334 E HA -0.121 4.229 4.350 0.000 0.000 0.191 334 E C 2.292 178.884 176.600 -0.014 0.000 0.982 334 E CA 0.630 57.015 56.400 -0.024 0.000 0.823 334 E CB 0.097 29.788 29.700 -0.015 0.000 0.766 334 E HN 0.443 nan 8.360 nan 0.000 0.468 335 I N 1.031 121.584 120.570 -0.028 0.000 2.179 335 I HA -0.313 3.857 4.170 0.000 0.000 0.242 335 I C 2.258 178.370 176.117 -0.007 0.000 1.088 335 I CA 1.115 62.407 61.300 -0.013 0.000 1.357 335 I CB -0.187 37.802 38.000 -0.019 0.000 1.051 335 I HN 0.126 nan 8.210 nan 0.000 0.409 336 L N 0.440 121.646 121.223 -0.029 0.000 2.042 336 L HA -0.264 4.076 4.340 0.000 0.000 0.210 336 L C 2.632 179.524 176.870 0.036 0.000 1.076 336 L CA 1.502 56.330 54.840 -0.020 0.000 0.749 336 L CB -0.606 41.411 42.059 -0.070 0.000 0.893 336 L HN 0.247 nan 8.230 nan 0.000 0.432 337 K N -0.148 120.270 120.400 0.030 0.000 2.002 337 K HA -0.189 4.132 4.320 0.000 0.000 0.209 337 K C 2.099 178.761 176.600 0.102 0.000 1.048 337 K CA 1.311 57.647 56.287 0.082 0.000 0.930 337 K CB 0.123 32.648 32.500 0.041 0.000 0.714 337 K HN 0.145 nan 8.250 nan 0.000 0.438 338 E N 0.859 121.090 120.200 0.050 0.000 2.107 338 E HA -0.144 4.206 4.350 0.000 0.000 0.191 338 E C 1.894 178.511 176.600 0.029 0.000 0.982 338 E CA 0.939 57.356 56.400 0.030 0.000 0.809 338 E CB -0.026 29.682 29.700 0.013 0.000 0.756 338 E HN 0.390 nan 8.360 nan 0.000 0.459 339 E N -0.174 120.053 120.200 0.044 0.000 2.085 339 E HA -0.190 4.160 4.350 0.000 0.000 0.194 339 E C 1.886 178.535 176.600 0.082 0.000 0.994 339 E CA 0.898 57.325 56.400 0.046 0.000 0.801 339 E CB -0.220 29.505 29.700 0.042 0.000 0.743 339 E HN 0.160 nan 8.360 nan 0.000 0.453 340 F N 1.711 121.640 119.950 -0.036 0.000 2.146 340 F HA -0.111 4.416 4.527 0.000 0.000 0.298 340 F C 2.443 178.229 175.800 -0.023 0.000 1.096 340 F CA 1.531 59.511 58.000 -0.033 0.000 1.275 340 F CB -0.208 38.768 39.000 -0.040 0.000 1.008 340 F HN -0.209 nan 8.300 nan 0.000 0.480 341 R N 0.227 120.638 120.500 -0.148 0.000 2.094 341 R HA -0.227 4.113 4.340 0.000 0.000 0.239 341 R C 2.264 178.438 176.300 -0.211 0.000 1.137 341 R CA 2.206 58.171 56.100 -0.225 0.000 0.943 341 R CB -0.936 29.319 30.300 -0.076 0.000 0.850 341 R HN 0.430 nan 8.270 nan 0.000 0.433 342 L N 0.660 121.813 121.223 -0.117 0.000 2.046 342 L HA -0.053 4.287 4.340 0.000 0.000 0.208 342 L C 2.304 179.113 176.870 -0.102 0.000 1.077 342 L CA 2.165 56.952 54.840 -0.087 0.000 0.747 342 L CB -0.674 41.359 42.059 -0.044 0.000 0.896 342 L HN 0.337 nan 8.230 nan 0.000 0.432 343 A N -0.928 121.824 122.820 -0.114 0.000 1.902 343 A HA -0.237 4.083 4.320 0.000 0.000 0.217 343 A C 2.351 179.844 177.584 -0.152 0.000 1.181 343 A CA 2.113 54.094 52.037 -0.093 0.000 0.623 343 A CB -0.550 18.432 19.000 -0.029 0.000 0.818 343 A HN 0.526 nan 8.150 nan 0.000 0.443 344 M N -0.847 118.566 119.600 -0.312 0.000 2.132 344 M HA -0.127 4.353 4.480 0.000 0.000 0.263 344 M C 2.537 178.733 176.300 -0.174 0.000 1.065 344 M CA 1.340 56.454 55.300 -0.310 0.000 1.122 344 M CB -0.322 31.953 32.600 -0.542 0.000 1.365 344 M HN 0.509 nan 8.290 nan 0.000 0.411 345 A N 0.401 123.126 122.820 -0.159 0.000 1.858 345 A HA -0.162 4.158 4.320 0.000 0.000 0.216 345 A C 1.946 179.491 177.584 -0.066 0.000 1.190 345 A CA 1.446 53.424 52.037 -0.097 0.000 0.617 345 A CB -1.034 17.916 19.000 -0.084 0.000 0.827 345 A HN 0.496 nan 8.150 nan 0.000 0.443 346 L N -0.270 120.915 121.223 -0.062 0.000 2.362 346 L HA -0.085 4.255 4.340 0.000 0.000 0.219 346 L C 2.321 179.175 176.870 -0.027 0.000 1.134 346 L CA 1.002 55.819 54.840 -0.038 0.000 0.807 346 L CB -0.172 41.868 42.059 -0.033 0.000 0.927 346 L HN 0.288 nan 8.230 nan 0.000 0.447 347 S N -0.592 115.088 115.700 -0.034 0.000 2.501 347 S HA 0.138 4.608 4.470 0.000 0.000 0.220 347 S C 1.377 175.973 174.600 -0.006 0.000 0.997 347 S CA 0.728 58.922 58.200 -0.010 0.000 0.919 347 S CB 0.388 63.584 63.200 -0.008 0.000 0.778 347 S HN 0.628 nan 8.310 nan 0.000 0.523 348 G N 0.682 109.469 108.800 -0.022 0.000 2.140 348 G HA2 -0.220 3.740 3.960 0.000 0.000 0.211 348 G HA3 -0.220 3.740 3.960 0.000 0.000 0.211 348 G C -0.103 174.784 174.900 -0.021 0.000 1.013 348 G CA -0.205 44.885 45.100 -0.016 0.000 0.705 348 G HN 0.491 nan 8.290 nan 0.000 0.508 349 C N 0.981 120.257 119.300 -0.041 0.000 2.264 349 C HA 0.504 4.964 4.460 0.000 0.000 0.322 349 C C 1.525 176.478 174.990 -0.062 0.000 1.210 349 C CA -0.519 58.472 59.018 -0.044 0.000 1.539 349 C CB 1.304 29.014 27.740 -0.050 0.000 2.167 349 C HN 0.585 nan 8.230 nan 0.000 0.463 350 Q N 2.726 122.502 119.800 -0.040 0.000 2.172 350 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 350 Q C 0.485 176.463 176.000 -0.036 0.000 0.964 350 Q CA 1.540 57.320 55.803 -0.039 0.000 0.855 350 Q CB 0.298 29.023 28.738 -0.022 0.000 0.918 350 Q HN 0.991 nan 8.270 nan 0.000 0.444 351 N N -3.671 115.016 118.700 -0.022 0.000 2.732 351 N HA 0.145 4.886 4.740 0.000 0.000 0.259 351 N C 0.435 175.956 175.510 0.017 0.000 1.402 351 N CA -0.010 53.038 53.050 -0.002 0.000 0.829 351 N CB 0.926 39.419 38.487 0.010 0.000 1.495 351 N HN -0.216 nan 8.380 nan 0.000 0.511 352 V N -2.529 117.419 119.914 0.056 0.000 2.913 352 V HA -0.053 4.068 4.120 0.000 0.000 0.260 352 V C 1.306 177.435 176.094 0.059 0.000 1.098 352 V CA 1.153 63.508 62.300 0.091 0.000 1.121 352 V CB -0.876 31.030 31.823 0.139 0.000 0.714 352 V HN 0.653 nan 8.190 nan 0.000 0.487 353 K N 0.552 120.975 120.400 0.039 0.000 2.366 353 K HA 0.120 4.440 4.320 0.000 0.000 0.198 353 K C 1.810 178.422 176.600 0.021 0.000 1.044 353 K CA 1.158 57.462 56.287 0.027 0.000 0.973 353 K CB 0.085 32.598 32.500 0.021 0.000 0.767 353 K HN 0.566 nan 8.250 nan 0.000 0.475 354 V N 1.514 121.439 119.914 0.020 0.000 3.235 354 V HA 0.016 4.136 4.120 0.000 0.000 0.259 354 V C 1.145 177.251 176.094 0.020 0.000 1.133 354 V CA 0.288 62.596 62.300 0.014 0.000 1.128 354 V CB -0.477 31.350 31.823 0.006 0.000 0.757 354 V HN 0.172 nan 8.190 nan 0.000 0.469 355 I N 3.527 124.115 120.570 0.030 0.000 2.683 355 I HA 0.155 4.325 4.170 0.000 0.000 0.286 355 I C -0.006 176.130 176.117 0.031 0.000 1.175 355 I CA 0.499 61.823 61.300 0.039 0.000 1.429 355 I CB 0.126 38.165 38.000 0.065 0.000 1.371 355 I HN 0.410 nan 8.210 nan 0.000 0.569 356 D N 4.581 125.000 120.400 0.032 0.000 2.596 356 D HA 0.211 4.851 4.640 0.000 0.000 0.262 356 D C -0.037 176.280 176.300 0.029 0.000 1.210 356 D CA -0.943 53.071 54.000 0.024 0.000 0.873 356 D CB 0.948 41.759 40.800 0.019 0.000 1.408 356 D HN 0.265 nan 8.370 nan 0.000 0.441 357 K N -0.710 119.702 120.400 0.020 0.000 2.281 357 K HA -0.098 4.222 4.320 0.000 0.000 0.203 357 K C 1.625 178.251 176.600 0.044 0.000 1.046 357 K CA 1.832 58.134 56.287 0.026 0.000 0.938 357 K CB -0.406 32.104 32.500 0.018 0.000 0.737 357 K HN 0.711 nan 8.250 nan 0.000 0.458 358 T N -0.440 114.133 114.554 0.032 0.000 3.007 358 T HA -0.044 4.306 4.350 0.000 0.000 0.270 358 T C 1.774 176.514 174.700 0.067 0.000 1.107 358 T CA 0.603 62.714 62.100 0.018 0.000 1.118 358 T CB -0.225 68.647 68.868 0.006 0.000 0.889 358 T HN 0.119 nan 8.240 nan 0.000 0.506 359 L N 1.299 122.587 121.223 0.107 0.000 2.376 359 L HA 0.154 4.495 4.340 0.000 0.000 0.219 359 L C 0.781 177.814 176.870 0.272 0.000 1.133 359 L CA 0.175 55.118 54.840 0.173 0.000 0.816 359 L CB -0.255 41.877 42.059 0.122 0.000 0.933 359 L HN 0.363 nan 8.230 nan 0.000 0.449 360 V N -2.892 117.174 119.914 0.253 0.000 2.735 360 V HA 0.638 4.759 4.120 0.000 0.000 0.310 360 V C -0.585 175.741 176.094 0.386 0.000 1.061 360 V CA -0.886 61.642 62.300 0.379 0.000 0.913 360 V CB 2.203 34.218 31.823 0.321 0.000 1.005 360 V HN 0.061 nan 8.190 nan 0.000 0.428 361 R N 1.473 122.260 120.500 0.478 0.000 2.651 361 R HA 0.573 4.914 4.340 0.000 0.000 0.278 361 R C -1.220 175.149 176.300 0.114 0.000 1.010 361 R CA -0.827 55.437 56.100 0.272 0.000 0.896 361 R CB 2.607 32.951 30.300 0.073 0.000 1.211 361 R HN 0.903 nan 8.270 nan 0.000 0.456 362 K N 1.919 122.147 120.400 -0.288 0.000 2.227 362 K HA 0.207 4.527 4.320 0.000 0.000 0.280 362 K C -0.061 176.341 176.600 -0.331 0.000 1.041 362 K CA -0.502 55.363 56.287 -0.703 0.000 0.905 362 K CB 0.667 32.366 32.500 -1.334 0.000 1.068 362 K HN 0.373 nan 8.250 nan 0.000 0.470 363 N N 0.000 118.550 118.700 -0.250 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.964 53.050 -0.144 0.000 0.885 363 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667