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 2nzl_1_A 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 RFKLPPQLRM KNFXXXXXXX XXXXXXXXXX DATA SEQUENCE GLAAYVAKAI DPSISWEDIK WLRXXTSLPI VAKGILRGDD AREAVKHGLN DATA SEQUENCE GILVSNHGAR QLDGVPATID VLPEIVEAVE GKVEVFLDGG VRKGTDVLKA DATA SEQUENCE LALGAKAVFV GRPIVWGLAF QGEKGVQDVL EILKEEFRLA MALSGCQNVK DATA SEQUENCE VIDKTLVR 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 0.000 176.181 176.300 -0.198 0.000 0.893 4 R CA 0.000 56.022 56.100 -0.131 0.000 0.921 4 R CB 0.000 30.204 30.300 -0.160 0.000 0.687 5 L N 3.588 124.626 121.223 -0.308 0.000 2.276 5 L HA 0.616 4.946 4.340 -0.016 0.000 0.286 5 L C 1.014 177.804 176.870 -0.132 0.000 1.024 5 L CA -0.158 54.438 54.840 -0.407 0.000 0.826 5 L CB 1.375 42.774 42.059 -1.101 0.000 1.211 5 L HN 0.586 nan 8.230 nan 0.000 0.422 6 I N -0.590 119.954 120.570 -0.044 0.000 4.327 6 I HA 0.275 4.435 4.170 -0.016 0.000 0.331 6 I C 0.397 176.549 176.117 0.057 0.000 1.348 6 I CA -0.284 61.028 61.300 0.021 0.000 1.152 6 I CB 0.819 38.814 38.000 -0.008 0.000 1.151 6 I HN 0.608 nan 8.210 nan 0.000 0.410 7 C N -1.479 117.872 119.300 0.086 0.000 3.241 7 C HA 0.578 5.028 4.460 -0.016 0.000 0.312 7 C C 1.286 176.373 174.990 0.161 0.000 1.350 7 C CA -0.687 58.383 59.018 0.086 0.000 1.415 7 C CB 1.308 29.075 27.740 0.044 0.000 1.770 7 C HN 0.177 nan 8.230 nan 0.000 0.466 8 I N 2.140 122.779 120.570 0.115 0.000 2.286 8 I HA -0.104 4.056 4.170 -0.016 0.000 0.248 8 I C 2.261 178.496 176.117 0.196 0.000 1.115 8 I CA 1.333 62.727 61.300 0.157 0.000 1.392 8 I CB -1.129 36.923 38.000 0.086 0.000 1.065 8 I HN 0.729 nan 8.210 nan 0.000 0.418 9 N N 0.907 119.677 118.700 0.117 0.000 2.137 9 N HA -0.195 4.536 4.740 -0.016 0.000 0.190 9 N C 1.445 176.973 175.510 0.029 0.000 1.017 9 N CA 1.413 54.505 53.050 0.070 0.000 0.859 9 N CB -0.387 38.126 38.487 0.043 0.000 1.002 9 N HN 0.383 nan 8.380 nan 0.000 0.428 10 D N -0.398 120.023 120.400 0.035 0.000 2.144 10 D HA -0.116 4.514 4.640 -0.016 0.000 0.199 10 D C 1.817 178.043 176.300 -0.122 0.000 0.984 10 D CA 0.804 54.764 54.000 -0.067 0.000 0.834 10 D CB -0.408 40.318 40.800 -0.124 0.000 0.955 10 D HN 0.369 nan 8.370 nan 0.000 0.465 11 Y N 1.215 121.472 120.300 -0.072 0.000 2.181 11 Y HA -0.138 4.403 4.550 -0.016 0.000 0.288 11 Y C 2.513 178.360 175.900 -0.088 0.000 1.146 11 Y CA 1.340 59.426 58.100 -0.024 0.000 1.164 11 Y CB -0.067 38.441 38.460 0.079 0.000 0.982 11 Y HN 0.005 nan 8.280 nan 0.000 0.515 12 E N 0.277 120.391 120.200 -0.142 0.000 2.077 12 E HA -0.335 4.005 4.350 -0.016 0.000 0.193 12 E C 2.240 178.544 176.600 -0.493 0.000 0.989 12 E CA 1.388 57.331 56.400 -0.762 0.000 0.800 12 E CB -0.122 29.223 29.700 -0.591 0.000 0.746 12 E HN 0.580 nan 8.360 nan 0.000 0.452 13 Q N -0.398 119.247 119.800 -0.258 0.000 2.096 13 Q HA -0.292 4.039 4.340 -0.016 0.000 0.204 13 Q C 2.068 177.943 176.000 -0.209 0.000 0.982 13 Q CA 2.095 57.767 55.803 -0.218 0.000 0.850 13 Q CB -0.305 28.353 28.738 -0.133 0.000 0.901 13 Q HN 0.442 nan 8.270 nan 0.000 0.422 14 H N -0.339 118.598 119.070 -0.221 0.000 2.353 14 H HA -0.043 4.503 4.556 -0.016 0.000 0.300 14 H C 1.794 177.059 175.328 -0.105 0.000 1.090 14 H CA 2.092 58.052 56.048 -0.146 0.000 1.327 14 H CB -0.281 29.387 29.762 -0.157 0.000 1.383 14 H HN 0.404 nan 8.280 nan 0.000 0.508 15 A N 0.913 123.666 122.820 -0.111 0.000 1.908 15 A HA -0.212 4.098 4.320 -0.016 0.000 0.218 15 A C 2.314 179.721 177.584 -0.295 0.000 1.181 15 A CA 1.829 53.831 52.037 -0.059 0.000 0.627 15 A CB -0.679 18.377 19.000 0.092 0.000 0.818 15 A HN 0.523 nan 8.150 nan 0.000 0.445 16 K N 0.266 120.287 120.400 -0.632 0.000 2.152 16 K HA -0.151 4.160 4.320 -0.016 0.000 0.206 16 K C 2.085 178.391 176.600 -0.489 0.000 1.048 16 K CA 1.702 57.406 56.287 -0.972 0.000 0.933 16 K CB -0.147 31.693 32.500 -1.100 0.000 0.721 16 K HN 0.641 nan 8.250 nan 0.000 0.447 17 S N -0.592 114.879 115.700 -0.382 0.000 2.496 17 S HA -0.042 4.418 4.470 -0.016 0.000 0.224 17 S C 1.665 176.122 174.600 -0.238 0.000 0.996 17 S CA 0.608 58.638 58.200 -0.283 0.000 0.927 17 S CB 0.310 63.349 63.200 -0.268 0.000 0.774 17 S HN 0.212 nan 8.310 nan 0.000 0.524 18 V N -1.904 117.860 119.914 -0.249 0.000 3.635 18 V HA 0.503 4.614 4.120 -0.016 0.000 0.266 18 V C 0.496 176.587 176.094 -0.005 0.000 1.316 18 V CA -0.420 61.804 62.300 -0.126 0.000 1.060 18 V CB -0.567 31.175 31.823 -0.135 0.000 0.820 18 V HN 0.335 nan 8.190 nan 0.000 0.447 19 L N 2.029 123.270 121.223 0.030 0.000 2.375 19 L HA 0.507 4.838 4.340 -0.016 0.000 0.271 19 L C -2.114 174.832 176.870 0.127 0.000 1.107 19 L CA -1.760 53.170 54.840 0.150 0.000 0.806 19 L CB 0.814 43.060 42.059 0.312 0.000 1.146 19 L HN 0.076 nan 8.230 nan 0.000 0.447 20 P HA 0.007 nan 4.420 nan 0.000 0.267 20 P C 0.205 177.608 177.300 0.172 0.000 1.200 20 P CA -0.177 62.998 63.100 0.125 0.000 0.772 20 P CB 0.659 32.427 31.700 0.114 0.000 0.855 21 K N 1.368 121.854 120.400 0.143 0.000 2.044 21 K HA -0.165 4.145 4.320 -0.016 0.000 0.210 21 K C 1.830 178.553 176.600 0.206 0.000 1.049 21 K CA 1.934 58.330 56.287 0.181 0.000 0.927 21 K CB -0.329 32.247 32.500 0.127 0.000 0.713 21 K HN 0.301 nan 8.250 nan 0.000 0.443 22 S N 0.708 116.512 115.700 0.173 0.000 2.399 22 S HA -0.086 4.375 4.470 -0.016 0.000 0.231 22 S C 1.827 176.558 174.600 0.218 0.000 1.022 22 S CA 1.196 59.514 58.200 0.197 0.000 0.983 22 S CB -0.183 63.134 63.200 0.194 0.000 0.803 22 S HN 0.282 nan 8.310 nan 0.000 0.480 23 I N -0.201 120.498 120.570 0.214 0.000 2.233 23 I HA -0.145 4.015 4.170 -0.016 0.000 0.243 23 I C 2.269 178.521 176.117 0.226 0.000 1.093 23 I CA 1.251 62.652 61.300 0.168 0.000 1.380 23 I CB -0.443 37.682 38.000 0.208 0.000 1.067 23 I HN 0.278 nan 8.210 nan 0.000 0.413 24 Y N 2.300 122.750 120.300 0.250 0.000 2.165 24 Y HA -0.308 4.233 4.550 -0.016 0.000 0.286 24 Y C 2.121 178.189 175.900 0.280 0.000 1.155 24 Y CA 1.789 60.095 58.100 0.343 0.000 1.164 24 Y CB -0.406 38.176 38.460 0.203 0.000 0.978 24 Y HN 0.192 nan 8.280 nan 0.000 0.513 25 D N -0.948 119.487 120.400 0.058 0.000 2.117 25 D HA -0.222 4.409 4.640 -0.016 0.000 0.198 25 D C 1.971 178.203 176.300 -0.112 0.000 0.982 25 D CA 1.633 55.594 54.000 -0.065 0.000 0.828 25 D CB -0.906 39.926 40.800 0.054 0.000 0.967 25 D HN 0.522 nan 8.370 nan 0.000 0.464 26 Y N 0.580 120.732 120.300 -0.247 0.000 2.114 26 Y HA -0.331 4.210 4.550 -0.015 0.000 0.282 26 Y C 1.965 177.695 175.900 -0.284 0.000 1.165 26 Y CA 1.603 59.419 58.100 -0.473 0.000 1.148 26 Y CB -0.576 37.286 38.460 -0.996 0.000 0.972 26 Y HN -0.041 nan 8.280 nan 0.000 0.504 27 Y N 0.224 120.316 120.300 -0.346 0.000 2.263 27 Y HA -0.068 4.473 4.550 -0.016 0.000 0.292 27 Y C 2.842 178.570 175.900 -0.287 0.000 1.130 27 Y CA 1.533 59.396 58.100 -0.394 0.000 1.179 27 Y CB -0.705 37.679 38.460 -0.127 0.000 0.998 27 Y HN 0.131 nan 8.280 nan 0.000 0.532 28 R N 0.033 120.510 120.500 -0.039 0.000 2.093 28 R HA -0.003 4.328 4.340 -0.016 0.000 0.224 28 R C 0.772 177.030 176.300 -0.070 0.000 1.101 28 R CA 0.574 56.652 56.100 -0.038 0.000 0.979 28 R CB -0.161 29.901 30.300 -0.398 0.000 0.877 28 R HN 0.137 nan 8.270 nan 0.000 0.441 29 S N -0.450 115.169 115.700 -0.135 0.000 2.584 29 S HA 0.338 4.798 4.470 -0.016 0.000 0.270 29 S C 0.233 174.796 174.600 -0.061 0.000 1.346 29 S CA -0.114 58.034 58.200 -0.088 0.000 1.018 29 S CB 1.509 64.654 63.200 -0.092 0.000 0.899 29 S HN 0.483 nan 8.310 nan 0.000 0.542 30 G N -0.244 108.543 108.800 -0.023 0.000 2.820 30 G HA2 0.666 4.616 3.960 -0.016 0.000 0.291 30 G HA3 0.666 4.616 3.960 -0.016 0.000 0.291 30 G C -0.826 174.071 174.900 -0.005 0.000 1.323 30 G CA -0.692 44.405 45.100 -0.005 0.000 1.055 30 G HN 0.906 nan 8.290 nan 0.000 0.520 31 A N -0.355 122.467 122.820 0.003 0.000 2.401 31 A HA 0.557 4.867 4.320 -0.016 0.000 0.259 31 A C 0.893 178.482 177.584 0.008 0.000 1.103 31 A CA 0.491 52.529 52.037 0.003 0.000 0.789 31 A CB -0.496 18.506 19.000 0.002 0.000 1.035 31 A HN 1.050 nan 8.150 nan 0.000 0.491 32 N N 0.875 119.579 118.700 0.008 0.000 1.188 32 N HA -0.230 4.500 4.740 -0.016 0.000 0.128 32 N C -0.066 175.451 175.510 0.013 0.000 0.759 32 N CA 1.885 54.941 53.050 0.009 0.000 0.905 32 N CB -0.722 37.769 38.487 0.007 0.000 1.156 32 N HN 0.740 nan 8.380 nan 0.000 0.553 33 D N 1.958 122.366 120.400 0.014 0.000 2.336 33 D HA 0.064 4.694 4.640 -0.016 0.000 0.229 33 D C -0.211 176.101 176.300 0.021 0.000 1.061 33 D CA 0.635 54.646 54.000 0.017 0.000 0.875 33 D CB -0.330 40.480 40.800 0.016 0.000 0.904 33 D HN 0.482 nan 8.370 nan 0.000 0.525 34 E N -0.485 119.727 120.200 0.021 0.000 2.637 34 E HA -0.257 4.084 4.350 -0.016 0.000 0.265 34 E C 0.653 177.272 176.600 0.032 0.000 1.073 34 E CA 0.331 56.747 56.400 0.026 0.000 0.778 34 E CB -1.176 28.541 29.700 0.028 0.000 1.362 34 E HN 0.474 nan 8.360 nan 0.000 0.413 35 E N -0.298 119.919 120.200 0.029 0.000 2.047 35 E HA -0.139 4.202 4.350 -0.016 0.000 0.191 35 E C 1.858 178.480 176.600 0.036 0.000 0.987 35 E CA 1.661 58.079 56.400 0.030 0.000 0.799 35 E CB -0.032 29.683 29.700 0.025 0.000 0.752 35 E HN 0.235 nan 8.360 nan 0.000 0.449 36 T N 1.592 116.167 114.554 0.036 0.000 2.915 36 T HA -0.101 4.240 4.350 -0.016 0.000 0.269 36 T C 1.807 176.539 174.700 0.053 0.000 1.071 36 T CA 0.494 62.620 62.100 0.042 0.000 1.132 36 T CB -0.133 68.759 68.868 0.040 0.000 0.878 36 T HN 0.007 nan 8.240 nan 0.000 0.479 37 L N 1.431 122.685 121.223 0.052 0.000 2.046 37 L HA 0.046 4.376 4.340 -0.016 0.000 0.208 37 L C 2.582 179.496 176.870 0.074 0.000 1.077 37 L CA 1.829 56.706 54.840 0.062 0.000 0.747 37 L CB -0.825 41.265 42.059 0.053 0.000 0.896 37 L HN 0.215 nan 8.230 nan 0.000 0.432 38 A N -1.263 121.596 122.820 0.064 0.000 1.930 38 A HA -0.219 4.091 4.320 -0.016 0.000 0.217 38 A C 2.075 179.705 177.584 0.077 0.000 1.175 38 A CA 1.702 53.781 52.037 0.070 0.000 0.627 38 A CB -0.773 18.261 19.000 0.056 0.000 0.815 38 A HN 0.523 nan 8.150 nan 0.000 0.443 39 D N -0.212 120.228 120.400 0.067 0.000 2.183 39 D HA -0.100 4.530 4.640 -0.016 0.000 0.203 39 D C 1.608 177.954 176.300 0.077 0.000 0.969 39 D CA 0.837 54.875 54.000 0.064 0.000 0.842 39 D CB -0.217 40.610 40.800 0.045 0.000 0.957 39 D HN 0.280 nan 8.370 nan 0.000 0.484 40 N N -0.161 118.591 118.700 0.088 0.000 2.192 40 N HA -0.126 4.604 4.740 -0.016 0.000 0.188 40 N C 1.756 177.395 175.510 0.215 0.000 1.013 40 N CA 0.785 53.904 53.050 0.114 0.000 0.863 40 N CB -0.069 38.493 38.487 0.125 0.000 0.990 40 N HN 0.381 nan 8.380 nan 0.000 0.430 41 I N -0.172 120.523 120.570 0.209 0.000 2.429 41 I HA -0.007 4.153 4.170 -0.016 0.000 0.247 41 I C 2.167 178.430 176.117 0.244 0.000 1.099 41 I CA 0.486 61.946 61.300 0.267 0.000 1.422 41 I CB -0.232 37.875 38.000 0.179 0.000 1.112 41 I HN -0.017 nan 8.210 nan 0.000 0.430 42 A N 1.022 123.937 122.820 0.158 0.000 1.940 42 A HA -0.181 4.129 4.320 -0.016 0.000 0.219 42 A C 2.498 180.164 177.584 0.137 0.000 1.176 42 A CA 1.915 54.029 52.037 0.128 0.000 0.631 42 A CB -0.800 18.250 19.000 0.084 0.000 0.814 42 A HN 0.424 nan 8.150 nan 0.000 0.446 43 A N -1.284 121.608 122.820 0.120 0.000 1.933 43 A HA -0.019 4.292 4.320 -0.016 0.000 0.218 43 A C 1.960 179.669 177.584 0.209 0.000 1.175 43 A CA 1.371 53.469 52.037 0.102 0.000 0.628 43 A CB -0.730 18.283 19.000 0.022 0.000 0.814 43 A HN 0.503 nan 8.150 nan 0.000 0.444 44 F N 0.616 120.694 119.950 0.213 0.000 2.171 44 F HA -0.149 4.371 4.527 -0.013 0.000 0.300 44 F C 2.722 178.653 175.800 0.218 0.000 1.090 44 F CA 1.532 59.666 58.000 0.224 0.000 1.293 44 F CB -0.072 39.003 39.000 0.126 0.000 1.013 44 F HN 0.147 nan 8.300 nan 0.000 0.486 45 S N -0.334 115.560 115.700 0.323 0.000 2.423 45 S HA -0.125 4.336 4.470 -0.016 0.000 0.231 45 S C 1.845 176.543 174.600 0.162 0.000 1.014 45 S CA 0.776 59.100 58.200 0.208 0.000 0.965 45 S CB -0.269 63.016 63.200 0.142 0.000 0.785 45 S HN 0.349 nan 8.310 nan 0.000 0.495 46 R N -0.463 120.115 120.500 0.131 0.000 2.193 46 R HA 0.007 4.337 4.340 -0.016 0.000 0.213 46 R C -0.363 175.908 176.300 -0.047 0.000 1.055 46 R CA 0.383 56.482 56.100 -0.002 0.000 0.995 46 R CB 0.026 30.261 30.300 -0.107 0.000 0.893 46 R HN 0.371 nan 8.270 nan 0.000 0.459 47 W N 2.488 123.836 121.300 0.080 0.000 2.388 47 W HA 0.175 4.837 4.660 0.003 0.000 0.308 47 W C 0.176 176.767 176.519 0.121 0.000 1.263 47 W CA -0.429 56.977 57.345 0.101 0.000 1.286 47 W CB 0.605 30.125 29.460 0.100 0.000 1.294 47 W HN -0.372 nan 8.180 nan 0.000 0.493 48 K N 4.118 124.714 120.400 0.327 0.000 2.110 48 K HA 0.509 4.819 4.320 -0.016 0.000 0.263 48 K C -0.529 176.225 176.600 0.256 0.000 0.975 48 K CA -0.986 55.425 56.287 0.207 0.000 0.895 48 K CB 1.504 34.073 32.500 0.116 0.000 1.060 48 K HN 0.422 nan 8.250 nan 0.000 0.448 49 L N 2.346 123.617 121.223 0.080 0.000 2.307 49 L HA 0.324 4.654 4.340 -0.016 0.000 0.282 49 L C -0.490 176.286 176.870 -0.156 0.000 1.051 49 L CA -0.666 54.229 54.840 0.092 0.000 0.804 49 L CB 0.461 42.560 42.059 0.066 0.000 1.197 49 L HN 0.476 nan 8.230 nan 0.000 0.431 50 Y N 3.248 123.590 120.300 0.071 0.000 2.915 50 Y HA 0.272 4.812 4.550 -0.017 0.000 0.350 50 Y C -1.941 173.984 175.900 0.040 0.000 1.061 50 Y CA -2.189 55.942 58.100 0.052 0.000 1.179 50 Y CB 0.427 38.920 38.460 0.055 0.000 1.180 50 Y HN 0.378 nan 8.280 nan 0.000 0.605 51 P HA 0.180 nan 4.420 nan 0.000 0.275 51 P C -0.421 176.915 177.300 0.060 0.000 1.227 51 P CA -0.275 62.860 63.100 0.058 0.000 0.781 51 P CB 1.207 32.916 31.700 0.017 0.000 0.906 52 R N 2.425 122.955 120.500 0.049 0.000 2.404 52 R HA 0.498 4.829 4.340 -0.016 0.000 0.291 52 R C 0.346 176.658 176.300 0.020 0.000 1.025 52 R CA -0.762 55.361 56.100 0.038 0.000 0.991 52 R CB 0.731 31.050 30.300 0.033 0.000 1.053 52 R HN 0.460 nan 8.270 nan 0.000 0.479 53 M N 2.763 122.373 119.600 0.017 0.000 2.478 53 M HA 0.274 4.744 4.480 -0.016 0.000 0.327 53 M C 0.467 176.771 176.300 0.006 0.000 1.187 53 M CA -0.733 54.572 55.300 0.009 0.000 1.022 53 M CB 0.742 33.347 32.600 0.009 0.000 1.629 53 M HN 0.600 nan 8.290 nan 0.000 0.461 54 L N 1.016 122.240 121.223 0.001 0.000 3.548 54 L HA -0.262 4.068 4.340 -0.016 0.000 0.443 54 L C 0.719 177.588 176.870 -0.000 0.000 1.286 54 L CA 0.136 54.976 54.840 0.000 0.000 0.863 54 L CB -1.338 40.722 42.059 0.002 0.000 1.734 54 L HN 0.772 nan 8.230 nan 0.000 0.873 55 R N 0.094 120.592 120.500 -0.003 0.000 2.472 55 R HA 0.179 4.509 4.340 -0.016 0.000 0.279 55 R C 0.628 176.924 176.300 -0.008 0.000 0.953 55 R CA -0.035 56.063 56.100 -0.004 0.000 1.088 55 R CB 0.301 30.599 30.300 -0.003 0.000 1.197 55 R HN 0.515 nan 8.270 nan 0.000 0.536 56 N N 1.308 120.002 118.700 -0.010 0.000 2.411 56 N HA -0.133 4.597 4.740 -0.016 0.000 0.286 56 N C -0.221 175.278 175.510 -0.018 0.000 1.382 56 N CA 0.641 53.684 53.050 -0.012 0.000 0.630 56 N CB -0.535 37.946 38.487 -0.009 0.000 0.904 56 N HN 0.114 nan 8.380 nan 0.000 0.516 57 V N 0.973 120.874 119.914 -0.022 0.000 3.006 57 V HA 0.688 4.799 4.120 -0.016 0.000 0.357 57 V C 1.714 177.790 176.094 -0.031 0.000 1.377 57 V CA 0.534 62.815 62.300 -0.032 0.000 1.198 57 V CB 0.174 31.973 31.823 -0.040 0.000 1.216 57 V HN 0.637 nan 8.190 nan 0.000 0.520 58 A N 1.090 123.896 122.820 -0.023 0.000 1.972 58 A HA -0.033 4.278 4.320 -0.016 0.000 0.219 58 A C 1.014 178.584 177.584 -0.022 0.000 1.169 58 A CA 1.436 53.461 52.037 -0.021 0.000 0.635 58 A CB -0.245 18.746 19.000 -0.015 0.000 0.810 58 A HN 0.729 nan 8.150 nan 0.000 0.446 59 E N 0.149 120.335 120.200 -0.023 0.000 2.114 59 E HA 0.466 4.807 4.350 -0.016 0.000 0.266 59 E C -1.135 175.445 176.600 -0.033 0.000 0.896 59 E CA -0.076 56.310 56.400 -0.024 0.000 0.750 59 E CB 1.492 31.182 29.700 -0.017 0.000 1.121 59 E HN 0.109 nan 8.360 nan 0.000 0.413 60 T N 2.264 116.793 114.554 -0.042 0.000 2.791 60 T HA 0.284 4.625 4.350 -0.016 0.000 0.288 60 T C -0.977 173.695 174.700 -0.047 0.000 0.999 60 T CA -0.812 61.251 62.100 -0.061 0.000 0.952 60 T CB 0.765 69.576 68.868 -0.094 0.000 0.938 60 T HN 0.263 nan 8.240 nan 0.000 0.444 61 D N 2.979 123.358 120.400 -0.036 0.000 2.349 61 D HA 0.304 4.935 4.640 -0.016 0.000 0.232 61 D C 0.303 176.605 176.300 0.003 0.000 1.071 61 D CA -0.782 53.211 54.000 -0.012 0.000 0.832 61 D CB 1.227 42.026 40.800 -0.002 0.000 1.086 61 D HN 0.147 nan 8.370 nan 0.000 0.504 62 L N 2.189 123.429 121.223 0.028 0.000 2.592 62 L HA 0.178 4.508 4.340 -0.016 0.000 0.227 62 L C 0.745 177.683 176.870 0.113 0.000 1.127 62 L CA 0.245 55.148 54.840 0.104 0.000 0.884 62 L CB -0.527 41.620 42.059 0.146 0.000 1.065 62 L HN 0.259 nan 8.230 nan 0.000 0.457 63 S N -0.958 114.780 115.700 0.065 0.000 2.563 63 S HA 0.337 4.797 4.470 -0.016 0.000 0.284 63 S C 0.468 175.105 174.600 0.062 0.000 1.331 63 S CA 0.039 58.271 58.200 0.053 0.000 1.047 63 S CB 1.293 64.514 63.200 0.034 0.000 0.859 63 S HN 0.349 nan 8.310 nan 0.000 0.514 64 T N 0.492 115.080 114.554 0.057 0.000 2.637 64 T HA 0.591 4.931 4.350 -0.016 0.000 0.303 64 T C -1.432 173.308 174.700 0.066 0.000 1.288 64 T CA -0.547 61.590 62.100 0.062 0.000 1.040 64 T CB 1.046 69.955 68.868 0.069 0.000 1.644 64 T HN 0.552 nan 8.240 nan 0.000 0.480 65 S N -0.149 115.600 115.700 0.082 0.000 2.569 65 S HA 0.776 5.237 4.470 -0.016 0.000 0.280 65 S C -1.471 173.219 174.600 0.150 0.000 1.111 65 S CA -0.565 57.697 58.200 0.104 0.000 0.887 65 S CB 1.905 65.158 63.200 0.090 0.000 1.095 65 S HN 0.600 nan 8.310 nan 0.000 0.476 66 V N 3.200 123.228 119.914 0.191 0.000 2.409 66 V HA 0.392 4.503 4.120 -0.016 0.000 0.290 66 V C -0.046 176.195 176.094 0.245 0.000 1.017 66 V CA -0.680 61.767 62.300 0.245 0.000 0.841 66 V CB 0.794 32.738 31.823 0.203 0.000 1.003 66 V HN 0.948 nan 8.190 nan 0.000 0.426 67 L N 4.832 126.199 121.223 0.239 0.000 3.737 67 L HA -0.276 4.055 4.340 -0.016 0.000 0.418 67 L C 1.401 178.357 176.870 0.144 0.000 1.216 67 L CA 0.833 55.777 54.840 0.174 0.000 0.915 67 L CB -1.633 40.510 42.059 0.139 0.000 1.834 67 L HN 1.160 nan 8.230 nan 0.000 0.943 68 G N -2.056 106.822 108.800 0.130 0.000 2.176 68 G HA2 -0.249 3.702 3.960 -0.016 0.000 0.253 68 G HA3 -0.249 3.702 3.960 -0.016 0.000 0.253 68 G C 0.153 175.111 174.900 0.097 0.000 0.979 68 G CA 0.252 45.410 45.100 0.097 0.000 0.641 68 G HN 0.383 nan 8.290 nan 0.000 0.530 69 Q N 1.016 120.895 119.800 0.131 0.000 2.314 69 Q HA 0.474 4.804 4.340 -0.016 0.000 0.259 69 Q C 0.486 176.548 176.000 0.104 0.000 0.951 69 Q CA -0.538 55.334 55.803 0.115 0.000 0.909 69 Q CB 1.310 30.142 28.738 0.157 0.000 1.236 69 Q HN 0.366 nan 8.270 nan 0.000 0.444 70 R N 0.438 120.975 120.500 0.062 0.000 2.590 70 R HA 0.458 4.788 4.340 -0.016 0.000 0.274 70 R C 0.576 176.901 176.300 0.042 0.000 1.061 70 R CA -0.421 55.709 56.100 0.050 0.000 1.081 70 R CB -0.032 30.285 30.300 0.029 0.000 0.984 70 R HN 0.566 nan 8.270 nan 0.000 0.448 71 V N -1.552 118.388 119.914 0.044 0.000 3.102 71 V HA 0.589 4.699 4.120 -0.016 0.000 0.312 71 V C 1.036 177.141 176.094 0.019 0.000 1.135 71 V CA -0.219 62.096 62.300 0.025 0.000 1.022 71 V CB 2.276 34.123 31.823 0.039 0.000 1.056 71 V HN 0.861 nan 8.190 nan 0.000 0.436 72 S N 1.416 117.119 115.700 0.005 0.000 2.489 72 S HA 0.253 4.714 4.470 -0.016 0.000 0.228 72 S C 0.483 175.102 174.600 0.032 0.000 0.995 72 S CA 0.865 59.072 58.200 0.012 0.000 0.934 72 S CB -0.596 62.603 63.200 -0.002 0.000 0.771 72 S HN 1.272 nan 8.310 nan 0.000 0.522 73 M N -1.686 117.929 119.600 0.024 0.000 2.605 73 M HA 0.441 4.912 4.480 -0.016 0.000 0.281 73 M C -3.231 173.046 176.300 -0.038 0.000 1.166 73 M CA -1.668 53.656 55.300 0.040 0.000 0.875 73 M CB 1.607 34.231 32.600 0.040 0.000 1.732 73 M HN -0.328 nan 8.290 nan 0.000 0.504 74 P HA 0.349 nan 4.420 nan 0.000 0.226 74 P C -0.970 176.149 177.300 -0.302 0.000 1.758 74 P CA 0.363 63.359 63.100 -0.174 0.000 0.896 74 P CB -0.629 30.971 31.700 -0.167 0.000 1.784 75 I N 0.090 120.496 120.570 -0.274 0.000 2.529 75 I HA 0.293 4.453 4.170 -0.016 0.000 0.284 75 I C -0.353 175.613 176.117 -0.253 0.000 1.088 75 I CA -0.566 60.556 61.300 -0.296 0.000 1.062 75 I CB 1.731 39.583 38.000 -0.247 0.000 1.218 75 I HN -0.024 nan 8.210 nan 0.000 0.442 76 C N 4.597 123.679 119.300 -0.363 0.000 2.779 76 C HA 0.593 5.043 4.460 -0.016 0.000 0.314 76 C C 0.246 175.182 174.990 -0.089 0.000 1.231 76 C CA -0.799 58.071 59.018 -0.247 0.000 1.652 76 C CB 2.263 29.760 27.740 -0.406 0.000 2.198 76 C HN 0.429 nan 8.230 nan 0.000 0.483 77 V N 2.511 122.469 119.914 0.073 0.000 2.432 77 V HA 0.520 4.631 4.120 -0.016 0.000 0.271 77 V C 0.950 177.168 176.094 0.208 0.000 1.046 77 V CA 0.445 62.799 62.300 0.089 0.000 0.945 77 V CB 0.775 32.608 31.823 0.018 0.000 0.992 77 V HN 1.085 nan 8.190 nan 0.000 0.471 78 G N 3.430 112.305 108.800 0.124 0.000 2.504 78 G HA2 0.567 4.517 3.960 -0.016 0.000 0.288 78 G HA3 0.567 4.517 3.960 -0.016 0.000 0.288 78 G C 0.062 174.891 174.900 -0.119 0.000 1.182 78 G CA -0.249 44.826 45.100 -0.041 0.000 0.894 78 G HN 1.076 nan 8.290 nan 0.000 0.521 79 A N 0.702 123.390 122.820 -0.221 0.000 2.491 79 A HA 0.559 4.870 4.320 -0.016 0.000 0.261 79 A C 0.717 178.239 177.584 -0.104 0.000 1.101 79 A CA 0.433 52.377 52.037 -0.155 0.000 0.772 79 A CB -0.331 18.534 19.000 -0.226 0.000 1.043 79 A HN 1.303 nan 8.150 nan 0.000 0.501 80 T N 0.425 114.967 114.554 -0.021 0.000 2.881 80 T HA 0.688 5.028 4.350 -0.016 0.000 0.291 80 T C -0.150 174.659 174.700 0.181 0.000 0.990 80 T CA 0.000 62.129 62.100 0.047 0.000 0.976 80 T CB 1.335 70.183 68.868 -0.032 0.000 0.970 80 T HN 1.394 nan 8.240 nan 0.000 0.438 81 A N 4.427 127.443 122.820 0.328 0.000 2.386 81 A HA 0.623 4.934 4.320 -0.016 0.000 0.248 81 A C 1.063 178.903 177.584 0.428 0.000 1.082 81 A CA -0.552 51.744 52.037 0.430 0.000 0.789 81 A CB -0.562 18.820 19.000 0.636 0.000 1.025 81 A HN 1.285 nan 8.150 nan 0.000 0.490 82 M N 0.072 119.875 119.600 0.338 0.000 2.353 82 M HA -0.215 4.256 4.480 -0.016 0.000 0.202 82 M C 0.705 177.206 176.300 0.335 0.000 0.434 82 M CA 0.738 56.209 55.300 0.284 0.000 0.477 82 M CB -1.729 31.005 32.600 0.224 0.000 1.592 82 M HN 0.951 nan 8.290 nan 0.000 0.895 83 Q N -0.261 119.704 119.800 0.275 0.000 2.369 83 Q HA -0.030 4.300 4.340 -0.016 0.000 0.206 83 Q C 1.688 177.837 176.000 0.249 0.000 0.963 83 Q CA 0.894 56.849 55.803 0.253 0.000 0.894 83 Q CB 0.087 28.911 28.738 0.143 0.000 0.965 83 Q HN 0.618 nan 8.270 nan 0.000 0.475 84 R N -0.063 120.561 120.500 0.207 0.000 2.316 84 R HA 0.040 4.370 4.340 -0.016 0.000 0.202 84 R C 1.770 178.182 176.300 0.187 0.000 1.029 84 R CA 0.506 56.709 56.100 0.171 0.000 1.018 84 R CB 0.018 30.389 30.300 0.117 0.000 0.888 84 R HN 0.352 nan 8.270 nan 0.000 0.471 85 M N -0.610 119.142 119.600 0.253 0.000 2.394 85 M HA -0.036 4.434 4.480 -0.016 0.000 0.264 85 M C 2.211 178.717 176.300 0.343 0.000 1.073 85 M CA 1.259 56.714 55.300 0.259 0.000 1.111 85 M CB 0.005 32.750 32.600 0.243 0.000 1.401 85 M HN 0.170 nan 8.290 nan 0.000 0.448 86 A N -1.290 121.780 122.820 0.418 0.000 1.984 86 A HA 0.018 4.329 4.320 -0.016 0.000 0.214 86 A C 0.895 178.684 177.584 0.341 0.000 1.173 86 A CA 0.869 53.147 52.037 0.402 0.000 0.673 86 A CB 0.078 19.250 19.000 0.286 0.000 0.830 86 A HN 0.503 nan 8.150 nan 0.000 0.453 87 H N -1.295 117.878 119.070 0.171 0.000 3.085 87 H HA 0.237 4.783 4.556 -0.016 0.000 0.356 87 H C 0.829 176.216 175.328 0.099 0.000 1.178 87 H CA 0.177 56.298 56.048 0.122 0.000 1.214 87 H CB 2.049 31.875 29.762 0.106 0.000 1.881 87 H HN 0.117 nan 8.280 nan 0.000 0.538 88 V N 0.835 120.545 119.914 -0.341 0.000 2.453 88 V HA -0.182 3.929 4.120 -0.016 0.000 0.252 88 V C 1.257 177.369 176.094 0.030 0.000 1.068 88 V CA 2.258 64.479 62.300 -0.131 0.000 1.070 88 V CB -0.216 31.492 31.823 -0.191 0.000 0.664 88 V HN 0.554 nan 8.190 nan 0.000 0.461 89 D N 0.691 121.190 120.400 0.165 0.000 2.289 89 D HA 0.202 4.833 4.640 -0.016 0.000 0.207 89 D C 1.913 178.318 176.300 0.175 0.000 0.966 89 D CA 1.135 55.255 54.000 0.200 0.000 0.868 89 D CB 0.038 41.001 40.800 0.271 0.000 0.943 89 D HN 0.656 nan 8.370 nan 0.000 0.514 90 G N 1.636 110.564 108.800 0.214 0.000 2.698 90 G HA2 -0.471 3.480 3.960 -0.016 0.000 0.346 90 G HA3 -0.471 3.480 3.960 -0.016 0.000 0.346 90 G C 1.124 176.087 174.900 0.105 0.000 1.287 90 G CA 1.166 46.361 45.100 0.158 0.000 0.990 90 G HN 0.301 nan 8.290 nan 0.000 0.545 91 E N 0.287 120.542 120.200 0.091 0.000 2.265 91 E HA 0.045 4.385 4.350 -0.016 0.000 0.196 91 E C 2.650 179.278 176.600 0.046 0.000 0.996 91 E CA 0.976 57.416 56.400 0.066 0.000 0.832 91 E CB -0.190 29.557 29.700 0.077 0.000 0.756 91 E HN 0.323 nan 8.360 nan 0.000 0.491 92 L N 0.342 121.597 121.223 0.053 0.000 2.056 92 L HA -0.082 4.248 4.340 -0.016 0.000 0.207 92 L C 2.195 179.077 176.870 0.020 0.000 1.078 92 L CA 1.838 56.699 54.840 0.035 0.000 0.749 92 L CB -1.254 40.831 42.059 0.043 0.000 0.901 92 L HN 0.136 nan 8.230 nan 0.000 0.433 93 A N -1.288 121.552 122.820 0.033 0.000 1.877 93 A HA -0.221 4.089 4.320 -0.016 0.000 0.216 93 A C 2.379 179.951 177.584 -0.020 0.000 1.186 93 A CA 2.382 54.420 52.037 0.002 0.000 0.620 93 A CB -1.051 17.944 19.000 -0.009 0.000 0.822 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 T N -0.804 113.744 114.554 -0.010 0.000 2.708 94 T HA -0.139 4.201 4.350 -0.016 0.000 0.266 94 T C 1.843 176.519 174.700 -0.040 0.000 1.037 94 T CA 1.540 63.624 62.100 -0.027 0.000 1.146 94 T CB -0.552 68.307 68.868 -0.015 0.000 0.865 94 T HN 0.186 nan 8.240 nan 0.000 0.435 95 V N 1.335 121.228 119.914 -0.035 0.000 2.515 95 V HA -0.140 3.970 4.120 -0.016 0.000 0.250 95 V C 2.483 178.536 176.094 -0.069 0.000 1.058 95 V CA 1.645 63.907 62.300 -0.063 0.000 1.064 95 V CB -0.415 31.369 31.823 -0.065 0.000 0.675 95 V HN 0.379 nan 8.190 nan 0.000 0.461 96 R N -0.053 120.418 120.500 -0.049 0.000 2.092 96 R HA -0.025 4.306 4.340 -0.016 0.000 0.231 96 R C 2.421 178.690 176.300 -0.051 0.000 1.119 96 R CA 1.364 57.436 56.100 -0.047 0.000 0.970 96 R CB -0.596 29.686 30.300 -0.031 0.000 0.864 96 R HN 0.575 nan 8.270 nan 0.000 0.440 97 A N 0.691 123.480 122.820 -0.050 0.000 1.902 97 A HA -0.198 4.113 4.320 -0.016 0.000 0.217 97 A C 2.352 179.899 177.584 -0.062 0.000 1.181 97 A CA 1.506 53.511 52.037 -0.052 0.000 0.623 97 A CB -0.909 18.059 19.000 -0.053 0.000 0.818 97 A HN 0.454 nan 8.150 nan 0.000 0.443 98 C N -1.168 118.087 119.300 -0.075 0.000 2.429 98 C HA -0.123 4.327 4.460 -0.016 0.000 0.277 98 C C 2.854 177.785 174.990 -0.098 0.000 1.262 98 C CA 1.300 60.263 59.018 -0.093 0.000 1.733 98 C CB -1.300 26.369 27.740 -0.119 0.000 2.010 98 C HN 0.775 nan 8.230 nan 0.000 0.483 99 Q N 0.668 120.411 119.800 -0.095 0.000 2.084 99 Q HA -0.173 4.158 4.340 -0.016 0.000 0.202 99 Q C 2.294 178.253 176.000 -0.068 0.000 0.978 99 Q CA 1.903 57.652 55.803 -0.091 0.000 0.844 99 Q CB -0.100 28.586 28.738 -0.086 0.000 0.898 99 Q HN 0.627 nan 8.270 nan 0.000 0.426 100 S N 0.433 116.099 115.700 -0.057 0.000 2.370 100 S HA -0.135 4.326 4.470 -0.016 0.000 0.226 100 S C 1.713 176.289 174.600 -0.041 0.000 1.033 100 S CA 1.037 59.211 58.200 -0.043 0.000 1.011 100 S CB -0.118 63.060 63.200 -0.036 0.000 0.852 100 S HN 0.323 nan 8.310 nan 0.000 0.457 101 L N 0.310 121.504 121.223 -0.048 0.000 2.418 101 L HA 0.207 4.537 4.340 -0.016 0.000 0.218 101 L C 1.537 178.381 176.870 -0.043 0.000 1.125 101 L CA 0.615 55.430 54.840 -0.043 0.000 0.835 101 L CB -0.239 41.792 42.059 -0.048 0.000 0.953 101 L HN 0.485 nan 8.230 nan 0.000 0.454 102 G N -0.373 108.394 108.800 -0.055 0.000 2.160 102 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.244 102 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.244 102 G C 0.334 175.198 174.900 -0.060 0.000 1.022 102 G CA 0.440 45.507 45.100 -0.055 0.000 0.741 102 G HN 0.307 nan 8.290 nan 0.000 0.508 103 T N -1.329 113.177 114.554 -0.080 0.000 2.883 103 T HA 0.762 5.103 4.350 -0.016 0.000 0.284 103 T C 0.757 175.369 174.700 -0.148 0.000 1.041 103 T CA 0.646 62.698 62.100 -0.081 0.000 1.007 103 T CB 1.500 70.329 68.868 -0.066 0.000 1.220 103 T HN 1.240 nan 8.240 nan 0.000 0.552 104 G N 1.170 109.879 108.800 -0.151 0.000 2.412 104 G HA2 0.591 4.541 3.960 -0.016 0.000 0.318 104 G HA3 0.591 4.541 3.960 -0.016 0.000 0.318 104 G C -0.951 173.792 174.900 -0.262 0.000 1.146 104 G CA -0.594 44.226 45.100 -0.465 0.000 0.882 104 G HN 0.733 nan 8.290 nan 0.000 0.501 105 M N 2.733 122.095 119.600 -0.396 0.000 2.243 105 M HA 0.481 4.952 4.480 -0.016 0.000 0.324 105 M C -0.614 175.734 176.300 0.079 0.000 1.031 105 M CA -0.716 54.534 55.300 -0.083 0.000 0.949 105 M CB 1.756 34.292 32.600 -0.106 0.000 1.615 105 M HN 0.486 nan 8.290 nan 0.000 0.430 106 M N 5.802 125.559 119.600 0.262 0.000 2.084 106 M HA 0.302 4.772 4.480 -0.016 0.000 0.351 106 M C -1.638 174.695 176.300 0.055 0.000 1.240 106 M CA -0.828 54.578 55.300 0.177 0.000 1.083 106 M CB 0.845 33.314 32.600 -0.218 0.000 1.593 106 M HN 0.733 nan 8.290 nan 0.000 0.463 107 L N 4.983 126.275 121.223 0.114 0.000 2.265 107 L HA 0.339 4.670 4.340 -0.016 0.000 0.288 107 L C -0.043 176.840 176.870 0.021 0.000 1.058 107 L CA 0.444 55.337 54.840 0.089 0.000 0.809 107 L CB 1.462 43.621 42.059 0.166 0.000 1.179 107 L HN 0.727 nan 8.230 nan 0.000 0.429 108 S N 2.679 118.392 115.700 0.022 0.000 2.558 108 S HA 0.023 4.484 4.470 -0.016 0.000 0.288 108 S C 1.407 176.052 174.600 0.074 0.000 1.318 108 S CA 0.227 58.436 58.200 0.015 0.000 1.056 108 S CB 0.730 63.996 63.200 0.110 0.000 0.853 108 S HN 0.870 nan 8.310 nan 0.000 0.505 109 S N 3.450 119.174 115.700 0.040 0.000 2.419 109 S HA -0.053 4.407 4.470 -0.016 0.000 0.233 109 S C 0.495 175.434 174.600 0.565 0.000 1.016 109 S CA 0.829 59.173 58.200 0.241 0.000 0.974 109 S CB -0.190 63.202 63.200 0.319 0.000 0.786 109 S HN 0.842 nan 8.310 nan 0.000 0.492 110 W N 2.173 123.724 121.300 0.418 0.000 3.213 110 W HA 0.604 5.254 4.660 -0.016 0.000 0.430 110 W C 0.525 177.175 176.519 0.218 0.000 0.975 110 W CA -1.954 55.600 57.345 0.349 0.000 2.015 110 W CB -1.700 27.942 29.460 0.304 0.000 1.047 110 W HN 0.099 nan 8.180 nan 0.000 0.797 111 A N 0.528 123.563 122.820 0.359 0.000 2.407 111 A HA 0.372 4.682 4.320 -0.016 0.000 0.248 111 A C 1.373 179.068 177.584 0.185 0.000 1.082 111 A CA 0.290 52.464 52.037 0.229 0.000 0.785 111 A CB 0.425 19.515 19.000 0.150 0.000 1.020 111 A HN 0.240 nan 8.150 nan 0.000 0.489 112 T N -0.634 114.013 114.554 0.155 0.000 3.194 112 T HA 0.242 4.582 4.350 -0.016 0.000 0.251 112 T C 0.389 175.140 174.700 0.085 0.000 1.132 112 T CA 0.618 62.787 62.100 0.115 0.000 1.028 112 T CB -0.452 68.484 68.868 0.115 0.000 0.976 112 T HN 0.460 nan 8.240 nan 0.000 0.535 113 S N 1.296 117.043 115.700 0.080 0.000 2.541 113 S HA 0.614 5.074 4.470 -0.016 0.000 0.280 113 S C -0.146 174.476 174.600 0.036 0.000 1.112 113 S CA -1.072 57.161 58.200 0.056 0.000 0.925 113 S CB 2.077 65.314 63.200 0.062 0.000 1.067 113 S HN 0.531 nan 8.310 nan 0.000 0.479 114 S N 1.247 116.954 115.700 0.012 0.000 2.645 114 S HA 0.476 4.937 4.470 -0.016 0.000 0.266 114 S C 1.307 175.911 174.600 0.007 0.000 1.258 114 S CA -0.827 57.360 58.200 -0.023 0.000 0.990 114 S CB 0.028 63.203 63.200 -0.041 0.000 0.967 114 S HN 0.610 nan 8.310 nan 0.000 0.556 115 I N 1.363 121.908 120.570 -0.042 0.000 2.151 115 I HA -0.211 3.950 4.170 -0.016 0.000 0.243 115 I C 3.245 179.422 176.117 0.100 0.000 1.080 115 I CA 2.247 63.523 61.300 -0.039 0.000 1.339 115 I CB -1.147 36.728 38.000 -0.209 0.000 1.039 115 I HN 0.946 nan 8.210 nan 0.000 0.409 116 E N 0.785 121.013 120.200 0.048 0.000 2.072 116 E HA -0.256 4.084 4.350 -0.016 0.000 0.191 116 E C 1.960 178.597 176.600 0.060 0.000 0.985 116 E CA 1.464 57.903 56.400 0.065 0.000 0.801 116 E CB -0.773 28.942 29.700 0.025 0.000 0.750 116 E HN 0.629 nan 8.360 nan 0.000 0.452 117 E N -0.249 119.978 120.200 0.045 0.000 2.033 117 E HA -0.153 4.187 4.350 -0.016 0.000 0.199 117 E C 2.298 178.924 176.600 0.044 0.000 1.011 117 E CA 1.597 58.019 56.400 0.036 0.000 0.815 117 E CB -0.180 29.540 29.700 0.033 0.000 0.755 117 E HN 0.381 nan 8.360 nan 0.000 0.451 118 V N 0.913 120.871 119.914 0.073 0.000 2.427 118 V HA -0.247 3.863 4.120 -0.016 0.000 0.248 118 V C 2.234 178.345 176.094 0.028 0.000 1.051 118 V CA 1.697 64.038 62.300 0.068 0.000 1.048 118 V CB -0.593 31.306 31.823 0.127 0.000 0.666 118 V HN 0.347 nan 8.190 nan 0.000 0.456 119 A N -0.130 122.728 122.820 0.064 0.000 1.933 119 A HA -0.237 4.074 4.320 -0.016 0.000 0.218 119 A C 2.390 179.950 177.584 -0.039 0.000 1.175 119 A CA 2.061 54.076 52.037 -0.037 0.000 0.628 119 A CB -0.533 18.492 19.000 0.042 0.000 0.814 119 A HN 0.505 nan 8.150 nan 0.000 0.444 120 E N -0.360 119.838 120.200 -0.004 0.000 2.152 120 E HA 0.016 4.357 4.350 -0.016 0.000 0.192 120 E C 2.134 178.723 176.600 -0.019 0.000 0.983 120 E CA 1.316 57.710 56.400 -0.010 0.000 0.818 120 E CB -0.490 29.212 29.700 0.003 0.000 0.758 120 E HN 0.795 nan 8.360 nan 0.000 0.467 121 A N -0.368 122.442 122.820 -0.016 0.000 2.067 121 A HA 0.337 4.647 4.320 -0.016 0.000 0.217 121 A C 1.963 179.522 177.584 -0.042 0.000 1.156 121 A CA 1.068 53.093 52.037 -0.020 0.000 0.683 121 A CB -0.103 18.893 19.000 -0.006 0.000 0.808 121 A HN 0.518 nan 8.150 nan 0.000 0.455 122 G N -0.533 108.227 108.800 -0.067 0.000 4.876 122 G HA2 0.440 4.390 3.960 -0.016 0.000 0.304 122 G HA3 0.440 4.390 3.960 -0.016 0.000 0.304 122 G C -1.521 173.300 174.900 -0.131 0.000 1.396 122 G CA -0.439 44.602 45.100 -0.098 0.000 0.978 122 G HN 0.124 nan 8.290 nan 0.000 0.565 123 P HA -0.104 nan 4.420 nan 0.000 0.215 123 P C 1.506 178.731 177.300 -0.125 0.000 1.157 123 P CA 2.132 65.168 63.100 -0.106 0.000 0.868 123 P CB 0.355 32.013 31.700 -0.070 0.000 0.788 124 E N -0.345 119.790 120.200 -0.108 0.000 2.489 124 E HA 0.351 4.691 4.350 -0.016 0.000 0.193 124 E C 1.168 177.688 176.600 -0.134 0.000 1.057 124 E CA 0.286 56.623 56.400 -0.105 0.000 0.866 124 E CB -0.703 28.951 29.700 -0.077 0.000 0.916 124 E HN 0.460 nan 8.360 nan 0.000 0.500 125 A N 0.294 123.011 122.820 -0.171 0.000 2.354 125 A HA 0.626 4.936 4.320 -0.016 0.000 0.269 125 A C 0.143 177.548 177.584 -0.298 0.000 1.109 125 A CA -0.483 51.425 52.037 -0.215 0.000 0.800 125 A CB 0.497 19.367 19.000 -0.216 0.000 1.045 125 A HN 0.614 nan 8.150 nan 0.000 0.489 126 L N 2.241 123.261 121.223 -0.338 0.000 2.410 126 L HA 0.482 4.812 4.340 -0.016 0.000 0.273 126 L C 0.216 176.622 176.870 -0.773 0.000 1.144 126 L CA 0.872 55.412 54.840 -0.499 0.000 0.863 126 L CB -0.007 41.781 42.059 -0.451 0.000 1.140 126 L HN 0.749 nan 8.230 nan 0.000 0.463 127 R N 4.966 124.970 120.500 -0.828 0.000 2.651 127 R HA 0.586 4.917 4.340 -0.016 0.000 0.278 127 R C -1.554 174.439 176.300 -0.511 0.000 1.010 127 R CA -0.647 55.007 56.100 -0.743 0.000 0.896 127 R CB 1.819 31.663 30.300 -0.759 0.000 1.211 127 R HN 0.581 nan 8.270 nan 0.000 0.456 128 W N 2.514 123.937 121.300 0.206 0.000 2.962 128 W HA 0.458 5.109 4.660 -0.015 0.000 0.341 128 W C -0.981 175.728 176.519 0.317 0.000 1.155 128 W CA -1.001 56.540 57.345 0.327 0.000 1.165 128 W CB 1.348 31.010 29.460 0.336 0.000 1.435 128 W HN 0.244 nan 8.180 nan 0.000 0.546 129 L N 2.575 124.061 121.223 0.439 0.000 2.287 129 L HA 0.289 4.620 4.340 -0.016 0.000 0.287 129 L C 0.202 177.154 176.870 0.137 0.000 1.022 129 L CA -0.294 54.630 54.840 0.140 0.000 0.814 129 L CB 1.268 43.279 42.059 -0.078 0.000 1.217 129 L HN 0.297 nan 8.230 nan 0.000 0.420 130 Q N 5.560 125.371 119.800 0.017 0.000 2.288 130 Q HA 0.277 4.608 4.340 -0.016 0.000 0.258 130 Q C -1.815 174.106 176.000 -0.132 0.000 0.957 130 Q CA -0.135 55.609 55.803 -0.098 0.000 0.919 130 Q CB 1.219 29.807 28.738 -0.251 0.000 1.185 130 Q HN 0.769 nan 8.270 nan 0.000 0.408 131 L N 5.429 126.570 121.223 -0.137 0.000 2.341 131 L HA 0.404 4.734 4.340 -0.016 0.000 0.278 131 L C -1.368 175.406 176.870 -0.159 0.000 1.005 131 L CA -0.826 53.978 54.840 -0.059 0.000 0.818 131 L CB 1.192 43.270 42.059 0.032 0.000 1.259 131 L HN 0.689 nan 8.230 nan 0.000 0.418 132 Y N 3.920 124.255 120.300 0.057 0.000 2.342 132 Y HA 0.362 4.902 4.550 -0.016 0.000 0.334 132 Y C 0.533 176.517 175.900 0.140 0.000 1.067 132 Y CA -0.509 57.593 58.100 0.004 0.000 1.128 132 Y CB 1.646 40.033 38.460 -0.120 0.000 1.200 132 Y HN 0.346 nan 8.280 nan 0.000 0.464 133 I N 4.967 125.671 120.570 0.222 0.000 2.347 133 I HA 0.038 4.198 4.170 -0.016 0.000 0.294 133 I C -0.503 175.670 176.117 0.094 0.000 1.090 133 I CA -0.182 61.229 61.300 0.186 0.000 1.314 133 I CB -0.172 37.880 38.000 0.086 0.000 1.423 133 I HN 0.527 nan 8.210 nan 0.000 0.503 134 Y N 6.134 126.487 120.300 0.088 0.000 2.326 134 Y HA 0.045 4.585 4.550 -0.016 0.000 0.333 134 Y C 1.593 177.460 175.900 -0.055 0.000 1.240 134 Y CA -0.130 57.981 58.100 0.018 0.000 1.365 134 Y CB 0.801 39.292 38.460 0.052 0.000 1.289 134 Y HN 0.452 nan 8.280 nan 0.000 0.548 135 K N 0.201 120.616 120.400 0.024 0.000 2.063 135 K HA -0.183 4.128 4.320 -0.016 0.000 0.208 135 K C 0.240 176.836 176.600 -0.007 0.000 1.048 135 K CA 1.394 57.659 56.287 -0.037 0.000 0.928 135 K CB -0.083 32.378 32.500 -0.066 0.000 0.713 135 K HN 0.534 nan 8.250 nan 0.000 0.442 136 D N 1.058 121.495 120.400 0.061 0.000 2.342 136 D HA -0.022 4.609 4.640 -0.016 0.000 0.260 136 D C 0.614 176.955 176.300 0.070 0.000 1.278 136 D CA 0.137 54.167 54.000 0.050 0.000 0.910 136 D CB 0.576 41.408 40.800 0.054 0.000 1.079 136 D HN -0.043 nan 8.370 nan 0.000 0.496 137 R N 2.902 123.405 120.500 0.006 0.000 2.276 137 R HA -0.029 4.302 4.340 -0.016 0.000 0.203 137 R C 1.285 177.677 176.300 0.153 0.000 1.017 137 R CA 0.365 56.474 56.100 0.016 0.000 1.010 137 R CB 0.187 30.364 30.300 -0.204 0.000 0.900 137 R HN 0.574 nan 8.270 nan 0.000 0.469 138 E N 0.499 120.764 120.200 0.107 0.000 2.107 138 E HA -0.064 4.277 4.350 -0.016 0.000 0.191 138 E C 2.139 178.805 176.600 0.110 0.000 0.982 138 E CA 0.640 57.110 56.400 0.116 0.000 0.809 138 E CB -0.219 29.527 29.700 0.077 0.000 0.756 138 E HN 0.012 nan 8.360 nan 0.000 0.459 139 V N 1.849 121.817 119.914 0.090 0.000 2.282 139 V HA -0.278 3.833 4.120 -0.016 0.000 0.249 139 V C 2.399 178.556 176.094 0.105 0.000 1.057 139 V CA 2.332 64.675 62.300 0.071 0.000 1.032 139 V CB -0.892 30.923 31.823 -0.012 0.000 0.645 139 V HN 0.304 nan 8.190 nan 0.000 0.447 140 T N -0.255 114.408 114.554 0.182 0.000 2.701 140 T HA -0.169 4.171 4.350 -0.016 0.000 0.263 140 T C 2.290 177.140 174.700 0.250 0.000 1.040 140 T CA 2.193 64.460 62.100 0.279 0.000 1.147 140 T CB -0.446 68.655 68.868 0.388 0.000 0.865 140 T HN 0.656 nan 8.240 nan 0.000 0.426 141 K N 1.533 122.101 120.400 0.281 0.000 2.063 141 K HA -0.062 4.248 4.320 -0.016 0.000 0.208 141 K C 2.457 179.105 176.600 0.080 0.000 1.048 141 K CA 2.238 58.630 56.287 0.175 0.000 0.928 141 K CB -1.573 31.050 32.500 0.206 0.000 0.713 141 K HN 0.597 nan 8.250 nan 0.000 0.442 142 K N 0.959 121.402 120.400 0.072 0.000 2.097 142 K HA 0.127 4.438 4.320 -0.016 0.000 0.206 142 K C 2.395 178.991 176.600 -0.007 0.000 1.049 142 K CA 1.457 57.759 56.287 0.026 0.000 0.933 142 K CB -0.775 31.737 32.500 0.020 0.000 0.717 142 K HN 0.468 nan 8.250 nan 0.000 0.442 143 L N 0.236 121.463 121.223 0.006 0.000 2.046 143 L HA -0.153 4.177 4.340 -0.016 0.000 0.208 143 L C 2.609 179.450 176.870 -0.048 0.000 1.077 143 L CA 0.986 55.804 54.840 -0.036 0.000 0.747 143 L CB -0.491 41.575 42.059 0.012 0.000 0.896 143 L HN 0.200 nan 8.230 nan 0.000 0.432 144 V N -0.433 119.475 119.914 -0.010 0.000 2.295 144 V HA -0.225 3.885 4.120 -0.016 0.000 0.246 144 V C 2.690 178.762 176.094 -0.037 0.000 1.049 144 V CA 1.529 63.812 62.300 -0.029 0.000 1.024 144 V CB -0.621 31.181 31.823 -0.034 0.000 0.648 144 V HN 0.401 nan 8.190 nan 0.000 0.447 145 R N -0.261 120.224 120.500 -0.025 0.000 2.115 145 R HA -0.119 4.211 4.340 -0.016 0.000 0.230 145 R C 2.217 178.504 176.300 -0.022 0.000 1.111 145 R CA 1.173 57.261 56.100 -0.020 0.000 0.976 145 R CB -0.476 29.818 30.300 -0.010 0.000 0.870 145 R HN 0.597 nan 8.270 nan 0.000 0.445 146 Q N -0.248 119.527 119.800 -0.043 0.000 2.172 146 Q HA 0.004 4.335 4.340 -0.016 0.000 0.200 146 Q C 1.988 177.951 176.000 -0.062 0.000 0.964 146 Q CA 1.161 56.934 55.803 -0.050 0.000 0.855 146 Q CB 0.054 28.745 28.738 -0.078 0.000 0.918 146 Q HN 0.316 nan 8.270 nan 0.000 0.444 147 A N 1.158 123.898 122.820 -0.133 0.000 1.858 147 A HA -0.258 4.052 4.320 -0.016 0.000 0.216 147 A C 1.766 179.400 177.584 0.084 0.000 1.190 147 A CA 1.675 53.605 52.037 -0.179 0.000 0.617 147 A CB -0.544 18.323 19.000 -0.221 0.000 0.827 147 A HN 0.380 nan 8.150 nan 0.000 0.443 148 E N -0.646 119.580 120.200 0.043 0.000 2.049 148 E HA -0.234 4.106 4.350 -0.016 0.000 0.198 148 E C 2.267 178.908 176.600 0.069 0.000 1.007 148 E CA 1.879 58.315 56.400 0.059 0.000 0.809 148 E CB -0.180 29.533 29.700 0.022 0.000 0.749 148 E HN 0.495 nan 8.360 nan 0.000 0.450 149 K N 0.310 120.740 120.400 0.051 0.000 2.147 149 K HA -0.075 4.235 4.320 -0.016 0.000 0.205 149 K C 1.634 178.277 176.600 0.072 0.000 1.049 149 K CA 1.095 57.410 56.287 0.047 0.000 0.936 149 K CB -0.110 32.407 32.500 0.028 0.000 0.722 149 K HN 0.125 nan 8.250 nan 0.000 0.446 150 M N -0.451 119.230 119.600 0.135 0.000 2.475 150 M HA 0.294 4.765 4.480 -0.016 0.000 0.261 150 M C 1.192 177.585 176.300 0.154 0.000 1.177 150 M CA 0.824 56.225 55.300 0.168 0.000 0.979 150 M CB 0.101 32.856 32.600 0.257 0.000 1.482 150 M HN 0.572 nan 8.290 nan 0.000 0.484 151 G N 0.740 109.619 108.800 0.132 0.000 2.137 151 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.237 151 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.237 151 G C -0.401 174.485 174.900 -0.023 0.000 1.002 151 G CA -0.280 44.835 45.100 0.025 0.000 0.702 151 G HN 0.429 nan 8.290 nan 0.000 0.515 152 Y N 0.082 120.376 120.300 -0.011 0.000 2.397 152 Y HA 0.431 4.971 4.550 -0.016 0.000 0.335 152 Y C 1.761 177.692 175.900 0.052 0.000 1.213 152 Y CA -0.049 58.054 58.100 0.005 0.000 1.391 152 Y CB 0.753 39.237 38.460 0.040 0.000 1.293 152 Y HN 0.052 nan 8.280 nan 0.000 0.557 153 K N 1.335 121.868 120.400 0.222 0.000 2.358 153 K HA 0.570 4.880 4.320 -0.016 0.000 0.200 153 K C -0.174 176.639 176.600 0.354 0.000 1.030 153 K CA 0.314 56.745 56.287 0.241 0.000 1.097 153 K CB 0.658 33.267 32.500 0.181 0.000 0.862 153 K HN 0.603 nan 8.250 nan 0.000 0.534 154 A N 1.027 124.128 122.820 0.468 0.000 2.601 154 A HA 0.573 4.884 4.320 -0.016 0.000 0.291 154 A C -1.699 176.030 177.584 0.241 0.000 1.075 154 A CA -0.761 51.434 52.037 0.264 0.000 0.671 154 A CB 1.164 20.219 19.000 0.091 0.000 1.277 154 A HN 0.009 nan 8.150 nan 0.000 0.417 155 I N 0.981 121.570 120.570 0.031 0.000 2.389 155 I HA 0.407 4.567 4.170 -0.016 0.000 0.288 155 I C -1.365 174.675 176.117 -0.129 0.000 0.999 155 I CA -0.337 60.977 61.300 0.022 0.000 1.129 155 I CB 0.768 38.759 38.000 -0.015 0.000 1.288 155 I HN 0.498 nan 8.210 nan 0.000 0.444 156 F N 5.829 125.704 119.950 -0.126 0.000 2.334 156 F HA 0.300 4.817 4.527 -0.017 0.000 0.367 156 F C 0.422 176.104 175.800 -0.198 0.000 1.115 156 F CA -0.671 57.205 58.000 -0.205 0.000 1.116 156 F CB 1.503 40.310 39.000 -0.322 0.000 1.230 156 F HN 0.140 nan 8.300 nan 0.000 0.484 157 V N 4.599 124.475 119.914 -0.063 0.000 2.406 157 V HA 0.355 4.466 4.120 -0.016 0.000 0.272 157 V C 0.053 176.075 176.094 -0.121 0.000 1.043 157 V CA -0.104 62.146 62.300 -0.083 0.000 0.915 157 V CB 1.109 32.903 31.823 -0.048 0.000 0.988 157 V HN 0.739 nan 8.190 nan 0.000 0.466 158 T N 6.698 121.130 114.554 -0.203 0.000 2.761 158 T HA 0.265 4.605 4.350 -0.016 0.000 0.296 158 T C 0.703 175.353 174.700 -0.084 0.000 0.934 158 T CA 0.264 62.246 62.100 -0.196 0.000 1.091 158 T CB 1.167 69.782 68.868 -0.422 0.000 0.896 158 T HN 0.962 nan 8.240 nan 0.000 0.515 159 V N 0.177 120.051 119.914 -0.067 0.000 3.380 159 V HA 0.277 4.388 4.120 -0.016 0.000 0.307 159 V C 0.778 176.843 176.094 -0.049 0.000 1.434 159 V CA -0.208 62.035 62.300 -0.094 0.000 1.075 159 V CB -0.043 31.672 31.823 -0.180 0.000 0.954 159 V HN 0.772 nan 8.190 nan 0.000 0.444 160 D N -0.728 119.692 120.400 0.033 0.000 2.462 160 D HA 0.151 4.782 4.640 -0.016 0.000 0.221 160 D C 0.556 176.896 176.300 0.067 0.000 1.173 160 D CA 0.157 54.192 54.000 0.058 0.000 0.831 160 D CB 0.172 41.032 40.800 0.101 0.000 1.001 160 D HN 0.386 nan 8.370 nan 0.000 0.499 161 T N 1.879 116.480 114.554 0.079 0.000 3.630 161 T HA 0.224 4.564 4.350 -0.016 0.000 0.238 161 T C -1.913 172.772 174.700 -0.025 0.000 1.195 161 T CA -0.862 61.276 62.100 0.063 0.000 1.433 161 T CB 1.625 70.621 68.868 0.213 0.000 0.940 161 T HN 0.018 nan 8.240 nan 0.000 0.641 162 P HA -0.013 nan 4.420 nan 0.000 0.219 162 P C -0.318 176.648 177.300 -0.557 0.000 1.150 162 P CA 0.925 63.849 63.100 -0.294 0.000 0.814 162 P CB 0.231 31.785 31.700 -0.243 0.000 0.787 163 Y N -1.835 118.442 120.300 -0.038 0.000 2.545 163 Y HA 0.442 4.983 4.550 -0.016 0.000 0.348 163 Y C 0.268 176.152 175.900 -0.027 0.000 1.002 163 Y CA -1.482 56.594 58.100 -0.039 0.000 1.039 163 Y CB 0.784 39.221 38.460 -0.037 0.000 1.271 163 Y HN -0.316 nan 8.280 nan 0.000 0.467 164 L N 2.090 123.399 121.223 0.144 0.000 2.416 164 L HA 0.485 4.815 4.340 -0.016 0.000 0.272 164 L C 0.837 177.742 176.870 0.059 0.000 1.161 164 L CA 0.384 55.276 54.840 0.087 0.000 0.845 164 L CB 0.245 42.363 42.059 0.097 0.000 1.119 164 L HN 0.832 nan 8.230 nan 0.000 0.464 165 G N 2.400 111.202 108.800 0.004 0.000 2.630 165 G HA2 -0.057 3.893 3.960 -0.016 0.000 0.236 165 G HA3 -0.057 3.893 3.960 -0.016 0.000 0.236 165 G C -0.133 174.774 174.900 0.012 0.000 1.248 165 G CA -0.430 44.668 45.100 -0.004 0.000 0.844 165 G HN 0.758 nan 8.290 nan 0.000 0.588 166 N N -0.066 118.638 118.700 0.007 0.000 2.521 166 N HA 0.221 4.952 4.740 -0.016 0.000 0.236 166 N C -0.274 175.243 175.510 0.012 0.000 1.067 166 N CA -0.432 52.625 53.050 0.011 0.000 0.939 166 N CB 0.298 38.786 38.487 0.002 0.000 1.201 166 N HN 0.257 nan 8.380 nan 0.000 0.511 167 R N 3.639 124.150 120.500 0.019 0.000 2.204 167 R HA 0.284 4.615 4.340 -0.016 0.000 0.341 167 R C 1.255 177.568 176.300 0.022 0.000 1.035 167 R CA -0.388 55.718 56.100 0.011 0.000 0.887 167 R CB 0.651 30.950 30.300 -0.002 0.000 1.114 167 R HN 0.546 nan 8.270 nan 0.000 0.473 168 L N 1.188 122.422 121.223 0.018 0.000 2.046 168 L HA -0.213 4.117 4.340 -0.016 0.000 0.208 168 L C 1.057 177.948 176.870 0.034 0.000 1.077 168 L CA 1.243 56.098 54.840 0.024 0.000 0.747 168 L CB -0.129 41.942 42.059 0.020 0.000 0.896 168 L HN 0.627 nan 8.230 nan 0.000 0.432 169 D N 0.069 120.488 120.400 0.031 0.000 2.144 169 D HA -0.173 4.458 4.640 -0.016 0.000 0.199 169 D C 1.748 178.088 176.300 0.067 0.000 0.984 169 D CA 1.136 55.163 54.000 0.045 0.000 0.834 169 D CB -0.177 40.646 40.800 0.037 0.000 0.955 169 D HN 0.312 nan 8.370 nan 0.000 0.465 170 D N -0.020 120.422 120.400 0.069 0.000 2.144 170 D HA -0.090 4.540 4.640 -0.016 0.000 0.200 170 D C 2.296 178.674 176.300 0.130 0.000 0.978 170 D CA 0.300 54.377 54.000 0.129 0.000 0.833 170 D CB -0.205 40.674 40.800 0.132 0.000 0.961 170 D HN 0.087 nan 8.370 nan 0.000 0.470 171 V N 1.092 121.055 119.914 0.083 0.000 2.261 171 V HA -0.234 3.876 4.120 -0.016 0.000 0.246 171 V C 2.475 178.603 176.094 0.056 0.000 1.047 171 V CA 1.611 63.948 62.300 0.062 0.000 1.015 171 V CB -0.358 31.490 31.823 0.041 0.000 0.642 171 V HN 0.134 nan 8.190 nan 0.000 0.446 172 R N 0.450 120.982 120.500 0.053 0.000 2.096 172 R HA -0.121 4.209 4.340 -0.016 0.000 0.235 172 R C 1.889 178.222 176.300 0.055 0.000 1.127 172 R CA 1.581 57.709 56.100 0.047 0.000 0.968 172 R CB -0.374 29.953 30.300 0.044 0.000 0.861 172 R HN 0.525 nan 8.270 nan 0.000 0.440 173 N N 0.289 119.035 118.700 0.078 0.000 2.412 173 N HA -0.032 4.698 4.740 -0.016 0.000 0.184 173 N C 0.237 175.794 175.510 0.078 0.000 1.101 173 N CA 0.887 53.990 53.050 0.088 0.000 0.881 173 N CB 0.121 38.686 38.487 0.130 0.000 0.969 173 N HN 0.197 nan 8.380 nan 0.000 0.459 174 R N 0.888 121.431 120.500 0.072 0.000 3.146 174 R HA -0.222 4.108 4.340 -0.016 0.000 0.250 174 R C -0.080 176.236 176.300 0.028 0.000 0.912 174 R CA 0.639 56.762 56.100 0.039 0.000 0.633 174 R CB -3.207 27.094 30.300 0.002 0.000 1.180 174 R HN 0.430 nan 8.270 nan 0.000 0.464 175 F N 2.376 122.305 119.950 -0.034 0.000 2.608 175 F HA 0.433 4.951 4.527 -0.015 0.000 0.380 175 F C 0.862 176.591 175.800 -0.117 0.000 1.083 175 F CA 1.078 59.035 58.000 -0.072 0.000 1.266 175 F CB 0.720 39.683 39.000 -0.061 0.000 1.076 175 F HN 0.769 nan 8.300 nan 0.000 0.574 176 K N 6.550 126.192 120.400 -1.264 0.000 2.556 176 K HA 0.320 4.630 4.320 -0.016 0.000 0.274 176 K C -1.957 174.014 176.600 -1.049 0.000 0.966 176 K CA -0.936 54.703 56.287 -1.081 0.000 0.865 176 K CB 1.221 33.431 32.500 -0.483 0.000 1.444 176 K HN 0.567 nan 8.250 nan 0.000 0.433 177 L N 2.490 123.288 121.223 -0.708 0.000 2.514 177 L HA 0.212 4.543 4.340 -0.016 0.000 0.280 177 L C -2.080 174.644 176.870 -0.244 0.000 1.223 177 L CA -1.093 53.516 54.840 -0.384 0.000 0.864 177 L CB -0.606 41.302 42.059 -0.251 0.000 1.118 177 L HN 0.551 nan 8.230 nan 0.000 0.494 178 P HA 0.020 nan 4.420 nan 0.000 0.266 178 P C -1.849 175.409 177.300 -0.071 0.000 1.193 178 P CA -0.645 62.409 63.100 -0.077 0.000 0.770 178 P CB 0.027 31.712 31.700 -0.025 0.000 0.836 179 P HA -0.140 nan 4.420 nan 0.000 0.217 179 P C 0.911 178.190 177.300 -0.036 0.000 1.150 179 P CA 1.374 64.444 63.100 -0.050 0.000 0.832 179 P CB 0.018 31.695 31.700 -0.038 0.000 0.787 180 Q N -0.792 118.994 119.800 -0.024 0.000 2.322 180 Q HA 0.218 4.548 4.340 -0.016 0.000 0.203 180 Q C 0.884 176.879 176.000 -0.008 0.000 0.923 180 Q CA 0.142 55.937 55.803 -0.013 0.000 0.949 180 Q CB -0.553 28.181 28.738 -0.007 0.000 1.039 180 Q HN 0.359 nan 8.270 nan 0.000 0.496 181 L N 0.612 121.825 121.223 -0.017 0.000 2.333 181 L HA 0.712 5.043 4.340 -0.016 0.000 0.269 181 L C -0.031 176.828 176.870 -0.018 0.000 1.010 181 L CA -1.058 53.778 54.840 -0.007 0.000 0.818 181 L CB 1.849 43.907 42.059 -0.002 0.000 1.306 181 L HN 0.048 nan 8.230 nan 0.000 0.430 182 R N 1.978 122.481 120.500 0.004 0.000 2.774 182 R HA 0.484 4.815 4.340 -0.016 0.000 0.272 182 R C -1.083 175.243 176.300 0.044 0.000 1.000 182 R CA -0.908 55.197 56.100 0.009 0.000 0.906 182 R CB 2.026 32.342 30.300 0.028 0.000 1.227 182 R HN 0.608 nan 8.270 nan 0.000 0.468 183 M N 3.126 122.767 119.600 0.068 0.000 2.455 183 M HA 0.121 4.592 4.480 -0.016 0.000 0.331 183 M C 0.919 177.336 176.300 0.196 0.000 1.481 183 M CA 0.098 55.506 55.300 0.179 0.000 1.362 183 M CB 0.373 33.135 32.600 0.268 0.000 1.564 183 M HN 0.049 nan 8.290 nan 0.000 0.458 184 K N 1.426 121.881 120.400 0.091 0.000 2.589 184 K HA 0.020 4.331 4.320 -0.016 0.000 0.192 184 K C 0.504 177.043 176.600 -0.101 0.000 1.029 184 K CA 0.459 56.757 56.287 0.018 0.000 1.031 184 K CB -0.120 32.391 32.500 0.018 0.000 0.821 184 K HN 0.579 nan 8.250 nan 0.000 0.502 185 N N 0.135 118.652 118.700 -0.305 0.000 2.336 185 N HA 0.084 4.815 4.740 -0.016 0.000 0.189 185 N C -0.223 174.745 175.510 -0.904 0.000 1.113 185 N CA 0.267 52.931 53.050 -0.644 0.000 0.858 185 N CB 0.314 38.290 38.487 -0.851 0.000 0.970 185 N HN 0.060 nan 8.380 nan 0.000 0.471 205 L N 2.181 123.442 121.223 0.063 0.000 2.141 205 L HA 0.454 4.785 4.340 -0.016 0.000 0.209 205 L C 2.887 179.777 176.870 0.033 0.000 1.094 205 L CA 2.574 57.423 54.840 0.015 0.000 0.763 205 L CB -0.410 41.707 42.059 0.098 0.000 0.908 205 L HN 0.298 nan 8.230 nan 0.000 0.437 206 A N -0.471 122.387 122.820 0.064 0.000 1.902 206 A HA -0.143 4.168 4.320 -0.016 0.000 0.217 206 A C 2.444 180.043 177.584 0.026 0.000 1.181 206 A CA 1.785 53.853 52.037 0.051 0.000 0.623 206 A CB -1.091 17.940 19.000 0.051 0.000 0.818 206 A HN 0.515 nan 8.150 nan 0.000 0.443 207 A N -1.656 121.173 122.820 0.015 0.000 1.969 207 A HA -0.064 4.246 4.320 -0.016 0.000 0.218 207 A C 2.093 179.657 177.584 -0.034 0.000 1.169 207 A CA 1.566 53.598 52.037 -0.008 0.000 0.635 207 A CB -0.777 18.215 19.000 -0.012 0.000 0.810 207 A HN 0.763 nan 8.150 nan 0.000 0.445 208 Y N 0.770 120.975 120.300 -0.159 0.000 2.128 208 Y HA -0.224 4.316 4.550 -0.016 0.000 0.284 208 Y C 2.259 178.017 175.900 -0.238 0.000 1.154 208 Y CA 2.191 60.153 58.100 -0.229 0.000 1.149 208 Y CB -0.413 37.838 38.460 -0.348 0.000 0.976 208 Y HN 0.061 nan 8.280 nan 0.000 0.505 209 V N 0.681 120.499 119.914 -0.160 0.000 2.343 209 V HA -0.341 3.770 4.120 -0.016 0.000 0.247 209 V C 2.688 178.651 176.094 -0.220 0.000 1.051 209 V CA 1.854 64.024 62.300 -0.218 0.000 1.036 209 V CB -1.621 30.177 31.823 -0.041 0.000 0.654 209 V HN 0.603 nan 8.190 nan 0.000 0.451 210 A N -0.303 122.452 122.820 -0.108 0.000 1.969 210 A HA -0.173 4.137 4.320 -0.016 0.000 0.218 210 A C 2.466 179.974 177.584 -0.127 0.000 1.169 210 A CA 1.960 53.969 52.037 -0.046 0.000 0.635 210 A CB -0.359 18.659 19.000 0.031 0.000 0.810 210 A HN 0.450 nan 8.150 nan 0.000 0.445 211 K N -1.068 119.213 120.400 -0.199 0.000 2.116 211 K HA 0.259 4.570 4.320 -0.016 0.000 0.203 211 K C 2.277 178.715 176.600 -0.270 0.000 1.052 211 K CA 1.085 57.248 56.287 -0.207 0.000 0.952 211 K CB -0.552 31.827 32.500 -0.202 0.000 0.729 211 K HN 0.690 nan 8.250 nan 0.000 0.446 212 A N -0.263 122.292 122.820 -0.441 0.000 2.035 212 A HA 0.334 4.645 4.320 -0.016 0.000 0.208 212 A C 0.815 178.142 177.584 -0.428 0.000 1.206 212 A CA 0.220 51.984 52.037 -0.455 0.000 0.773 212 A CB 0.313 18.774 19.000 -0.899 0.000 0.878 212 A HN 0.260 nan 8.150 nan 0.000 0.469 213 I N 1.196 121.487 120.570 -0.465 0.000 2.385 213 I HA 0.242 4.402 4.170 -0.016 0.000 0.294 213 I C -0.951 174.981 176.117 -0.309 0.000 0.988 213 I CA -0.588 60.451 61.300 -0.434 0.000 1.265 213 I CB 1.172 38.929 38.000 -0.406 0.000 1.388 213 I HN 0.087 nan 8.210 nan 0.000 0.480 214 D N 8.540 128.792 120.400 -0.248 0.000 2.336 214 D HA 0.196 4.827 4.640 -0.016 0.000 0.249 214 D C -1.568 174.570 176.300 -0.270 0.000 1.213 214 D CA -1.782 52.087 54.000 -0.219 0.000 0.870 214 D CB 1.582 42.285 40.800 -0.161 0.000 1.076 214 D HN 0.254 nan 8.370 nan 0.000 0.483 215 P HA -0.048 nan 4.420 nan 0.000 0.241 215 P C 0.794 177.954 177.300 -0.234 0.000 1.191 215 P CA 0.338 63.167 63.100 -0.452 0.000 0.771 215 P CB 0.170 31.402 31.700 -0.780 0.000 0.929 216 S N -0.396 115.203 115.700 -0.168 0.000 2.593 216 S HA 0.074 4.535 4.470 -0.016 0.000 0.217 216 S C 1.031 175.563 174.600 -0.114 0.000 0.966 216 S CA -0.660 57.474 58.200 -0.111 0.000 0.914 216 S CB -1.389 61.758 63.200 -0.089 0.000 0.776 216 S HN 0.204 nan 8.310 nan 0.000 0.523 217 I N 1.224 121.708 120.570 -0.142 0.000 2.779 217 I HA 0.616 4.777 4.170 -0.016 0.000 0.285 217 I C 0.055 176.076 176.117 -0.160 0.000 1.134 217 I CA -0.546 60.670 61.300 -0.140 0.000 1.398 217 I CB 1.083 38.998 38.000 -0.141 0.000 1.404 217 I HN 0.238 nan 8.210 nan 0.000 0.587 218 S N 2.541 118.150 115.700 -0.151 0.000 2.740 218 S HA 0.428 4.889 4.470 -0.016 0.000 0.300 218 S C 0.088 174.570 174.600 -0.197 0.000 1.147 218 S CA -0.892 57.213 58.200 -0.159 0.000 0.871 218 S CB 0.665 63.859 63.200 -0.011 0.000 1.173 218 S HN 0.877 nan 8.310 nan 0.000 0.510 219 W N 1.016 122.292 121.300 -0.041 0.000 2.342 219 W HA -0.039 4.610 4.660 -0.017 0.000 0.297 219 W C 2.255 178.804 176.519 0.050 0.000 1.213 219 W CA 1.121 58.408 57.345 -0.098 0.000 1.251 219 W CB -0.195 29.174 29.460 -0.152 0.000 1.136 219 W HN 0.695 nan 8.180 nan 0.000 0.526 220 E N 0.219 120.589 120.200 0.283 0.000 2.118 220 E HA -0.206 4.135 4.350 -0.016 0.000 0.195 220 E C 1.498 178.223 176.600 0.209 0.000 0.992 220 E CA 1.512 58.051 56.400 0.232 0.000 0.804 220 E CB -0.758 29.031 29.700 0.148 0.000 0.741 220 E HN 0.426 nan 8.360 nan 0.000 0.458 221 D N 0.266 120.742 120.400 0.126 0.000 2.219 221 D HA -0.099 4.532 4.640 -0.016 0.000 0.205 221 D C 1.853 178.314 176.300 0.268 0.000 0.970 221 D CA 0.395 54.484 54.000 0.149 0.000 0.851 221 D CB 0.091 40.891 40.800 0.000 0.000 0.943 221 D HN 0.125 nan 8.370 nan 0.000 0.488 222 I N 1.426 122.104 120.570 0.180 0.000 2.315 222 I HA -0.189 3.972 4.170 -0.016 0.000 0.248 222 I C 2.407 178.697 176.117 0.289 0.000 1.117 222 I CA 0.757 62.180 61.300 0.204 0.000 1.404 222 I CB -0.855 37.235 38.000 0.150 0.000 1.071 222 I HN -0.122 nan 8.210 nan 0.000 0.419 223 K N -0.471 120.145 120.400 0.360 0.000 2.063 223 K HA -0.247 4.063 4.320 -0.016 0.000 0.208 223 K C 1.744 178.490 176.600 0.242 0.000 1.048 223 K CA 1.506 57.971 56.287 0.296 0.000 0.928 223 K CB -1.259 31.408 32.500 0.278 0.000 0.713 223 K HN 0.678 nan 8.250 nan 0.000 0.442 224 W N 0.736 122.090 121.300 0.089 0.000 2.355 224 W HA -0.097 4.553 4.660 -0.016 0.000 0.309 224 W C 1.706 178.256 176.519 0.052 0.000 1.206 224 W CA 1.214 58.594 57.345 0.060 0.000 1.284 224 W CB -0.335 29.154 29.460 0.049 0.000 1.145 224 W HN 0.160 nan 8.180 nan 0.000 0.502 225 L N 0.838 122.078 121.223 0.028 0.000 2.109 225 L HA -0.061 4.269 4.340 -0.016 0.000 0.207 225 L C 2.008 178.770 176.870 -0.182 0.000 1.086 225 L CA 1.073 55.767 54.840 -0.244 0.000 0.760 225 L CB -0.671 41.420 42.059 0.053 0.000 0.910 225 L HN -0.155 nan 8.230 nan 0.000 0.437 230 S N 3.078 118.752 115.700 -0.043 0.000 2.575 230 S HA 0.345 4.806 4.470 -0.016 0.000 0.215 230 S C 0.945 175.538 174.600 -0.011 0.000 0.966 230 S CA -0.393 57.792 58.200 -0.025 0.000 0.911 230 S CB -0.431 62.759 63.200 -0.016 0.000 0.780 230 S HN 0.648 nan 8.310 nan 0.000 0.514 231 L N 2.218 123.438 121.223 -0.006 0.000 2.499 231 L HA 0.238 4.569 4.340 -0.016 0.000 0.281 231 L C -2.291 174.576 176.870 -0.005 0.000 1.234 231 L CA -1.780 53.069 54.840 0.013 0.000 0.839 231 L CB -0.143 41.934 42.059 0.030 0.000 1.104 231 L HN 0.040 nan 8.230 nan 0.000 0.500 232 P HA 0.146 nan 4.420 nan 0.000 0.268 232 P C -0.955 176.287 177.300 -0.095 0.000 1.205 232 P CA 0.329 63.407 63.100 -0.037 0.000 0.771 232 P CB 0.470 32.156 31.700 -0.023 0.000 0.858 233 I N 1.874 122.374 120.570 -0.117 0.000 2.498 233 I HA 0.369 4.530 4.170 -0.016 0.000 0.290 233 I C -0.543 175.440 176.117 -0.224 0.000 1.032 233 I CA -1.024 60.174 61.300 -0.171 0.000 1.073 233 I CB 2.236 40.181 38.000 -0.092 0.000 1.251 233 I HN -0.049 nan 8.210 nan 0.000 0.426 234 V N 4.434 124.105 119.914 -0.404 0.000 2.459 234 V HA 0.644 4.755 4.120 -0.016 0.000 0.295 234 V C 0.311 176.277 176.094 -0.212 0.000 1.029 234 V CA -0.732 61.337 62.300 -0.385 0.000 0.874 234 V CB 1.716 33.039 31.823 -0.832 0.000 0.985 234 V HN 0.839 nan 8.190 nan 0.000 0.438 235 A N 4.382 127.154 122.820 -0.081 0.000 2.302 235 A HA 0.519 4.829 4.320 -0.016 0.000 0.295 235 A C 0.042 177.619 177.584 -0.012 0.000 1.235 235 A CA -0.262 51.754 52.037 -0.035 0.000 0.876 235 A CB 0.086 19.099 19.000 0.023 0.000 1.133 235 A HN 0.803 nan 8.150 nan 0.000 0.533 236 K N 2.498 122.880 120.400 -0.031 0.000 2.293 236 K HA 0.517 4.827 4.320 -0.016 0.000 0.267 236 K C 0.648 177.223 176.600 -0.041 0.000 1.010 236 K CA 0.369 56.637 56.287 -0.032 0.000 0.875 236 K CB 0.459 32.915 32.500 -0.073 0.000 1.106 236 K HN 1.334 nan 8.250 nan 0.000 0.450 237 G N 4.317 113.111 108.800 -0.010 0.000 2.198 237 G HA2 -0.112 3.838 3.960 -0.016 0.000 0.156 237 G HA3 -0.112 3.838 3.960 -0.016 0.000 0.156 237 G C -0.041 174.876 174.900 0.029 0.000 1.012 237 G CA -0.574 44.535 45.100 0.015 0.000 0.692 237 G HN 0.529 nan 8.290 nan 0.000 0.492 238 I N 1.416 122.005 120.570 0.032 0.000 2.556 238 I HA 0.282 4.443 4.170 -0.016 0.000 0.284 238 I C 1.380 177.524 176.117 0.046 0.000 1.114 238 I CA 0.329 61.659 61.300 0.049 0.000 1.418 238 I CB 1.128 39.167 38.000 0.065 0.000 1.394 238 I HN 0.044 nan 8.210 nan 0.000 0.552 239 L N 5.799 127.051 121.223 0.050 0.000 2.878 239 L HA 0.250 4.581 4.340 -0.016 0.000 0.253 239 L C 0.633 177.528 176.870 0.042 0.000 1.135 239 L CA 0.023 54.888 54.840 0.043 0.000 0.943 239 L CB 0.238 42.322 42.059 0.042 0.000 1.307 239 L HN 0.532 nan 8.230 nan 0.000 0.545 240 R N -0.667 119.864 120.500 0.051 0.000 2.589 240 R HA 0.420 4.751 4.340 -0.016 0.000 0.293 240 R C 1.035 177.361 176.300 0.044 0.000 0.963 240 R CA -0.055 56.074 56.100 0.048 0.000 0.905 240 R CB 1.570 31.904 30.300 0.057 0.000 1.144 240 R HN -0.055 nan 8.270 nan 0.000 0.459 241 G N 1.519 110.337 108.800 0.030 0.000 2.422 241 G HA2 -0.298 3.652 3.960 -0.016 0.000 0.218 241 G HA3 -0.298 3.652 3.960 -0.016 0.000 0.218 241 G C 0.856 175.765 174.900 0.016 0.000 1.146 241 G CA 1.080 46.191 45.100 0.018 0.000 0.769 241 G HN 0.781 nan 8.290 nan 0.000 0.547 242 D N 1.216 121.628 120.400 0.019 0.000 2.144 242 D HA -0.098 4.533 4.640 -0.016 0.000 0.199 242 D C 1.515 177.821 176.300 0.009 0.000 0.984 242 D CA 1.275 55.279 54.000 0.005 0.000 0.834 242 D CB -0.587 40.218 40.800 0.010 0.000 0.955 242 D HN 0.184 nan 8.370 nan 0.000 0.465 243 D N 0.590 121.034 120.400 0.073 0.000 2.144 243 D HA -0.012 4.619 4.640 -0.016 0.000 0.200 243 D C 2.190 178.568 176.300 0.131 0.000 0.978 243 D CA 1.754 55.855 54.000 0.170 0.000 0.833 243 D CB -0.513 40.437 40.800 0.250 0.000 0.961 243 D HN 0.332 nan 8.370 nan 0.000 0.470 244 A N 0.973 123.839 122.820 0.078 0.000 1.908 244 A HA -0.205 4.105 4.320 -0.016 0.000 0.218 244 A C 2.154 179.741 177.584 0.005 0.000 1.181 244 A CA 1.277 53.344 52.037 0.051 0.000 0.627 244 A CB -0.402 18.612 19.000 0.023 0.000 0.818 244 A HN 0.134 nan 8.150 nan 0.000 0.445 245 R N -1.011 119.473 120.500 -0.027 0.000 2.092 245 R HA -0.126 4.205 4.340 -0.016 0.000 0.231 245 R C 2.186 178.421 176.300 -0.108 0.000 1.119 245 R CA 1.386 57.452 56.100 -0.056 0.000 0.970 245 R CB -0.234 30.033 30.300 -0.056 0.000 0.864 245 R HN 0.560 nan 8.270 nan 0.000 0.440 246 E N 1.056 121.132 120.200 -0.207 0.000 2.110 246 E HA -0.118 4.222 4.350 -0.016 0.000 0.193 246 E C 1.778 178.137 176.600 -0.403 0.000 0.988 246 E CA 1.532 57.649 56.400 -0.472 0.000 0.804 246 E CB -0.127 28.962 29.700 -1.018 0.000 0.745 246 E HN 0.314 nan 8.360 nan 0.000 0.458 247 A N -0.117 122.608 122.820 -0.159 0.000 1.898 247 A HA -0.124 4.187 4.320 -0.016 0.000 0.216 247 A C 2.491 180.129 177.584 0.090 0.000 1.181 247 A CA 1.521 53.629 52.037 0.119 0.000 0.620 247 A CB -0.734 18.408 19.000 0.237 0.000 0.819 247 A HN 0.185 nan 8.150 nan 0.000 0.442 248 V N 0.372 120.301 119.914 0.024 0.000 2.287 248 V HA -0.291 3.819 4.120 -0.016 0.000 0.248 248 V C 2.567 178.666 176.094 0.009 0.000 1.053 248 V CA 2.515 64.821 62.300 0.010 0.000 1.027 248 V CB -0.662 31.150 31.823 -0.017 0.000 0.646 248 V HN 0.721 nan 8.190 nan 0.000 0.447 249 K N -0.562 119.831 120.400 -0.012 0.000 2.211 249 K HA -0.182 4.129 4.320 -0.016 0.000 0.204 249 K C 1.860 178.406 176.600 -0.091 0.000 1.047 249 K CA 1.522 57.775 56.287 -0.057 0.000 0.935 249 K CB -0.266 32.179 32.500 -0.092 0.000 0.728 249 K HN 0.608 nan 8.250 nan 0.000 0.452 250 H N -1.138 117.892 119.070 -0.067 0.000 2.524 250 H HA 0.137 4.684 4.556 -0.016 0.000 0.280 250 H C 0.542 175.887 175.328 0.028 0.000 1.018 250 H CA 0.534 56.586 56.048 0.008 0.000 1.165 250 H CB 0.465 30.287 29.762 0.099 0.000 1.411 250 H HN 0.501 nan 8.280 nan 0.000 0.569 251 G N 1.425 110.271 108.800 0.076 0.000 2.176 251 G HA2 -0.265 3.685 3.960 -0.016 0.000 0.252 251 G HA3 -0.265 3.685 3.960 -0.016 0.000 0.252 251 G C 0.270 175.197 174.900 0.045 0.000 1.024 251 G CA 0.055 45.177 45.100 0.037 0.000 0.755 251 G HN 0.256 nan 8.290 nan 0.000 0.507 252 L N -1.098 120.167 121.223 0.070 0.000 2.466 252 L HA 0.369 4.700 4.340 -0.016 0.000 0.257 252 L C 1.349 178.221 176.870 0.003 0.000 1.189 252 L CA -0.173 54.690 54.840 0.039 0.000 0.813 252 L CB 0.513 42.610 42.059 0.063 0.000 1.118 252 L HN 0.160 nan 8.230 nan 0.000 0.471 253 N N -0.474 118.210 118.700 -0.026 0.000 2.184 253 N HA 0.282 5.013 4.740 -0.016 0.000 0.206 253 N C -0.013 175.476 175.510 -0.034 0.000 1.151 253 N CA -0.068 52.963 53.050 -0.030 0.000 0.878 253 N CB 1.133 39.599 38.487 -0.035 0.000 1.014 253 N HN 0.713 nan 8.380 nan 0.000 0.512 254 G N -0.062 108.713 108.800 -0.042 0.000 2.523 254 G HA2 0.575 4.526 3.960 -0.016 0.000 0.291 254 G HA3 0.575 4.526 3.960 -0.016 0.000 0.291 254 G C -1.982 172.905 174.900 -0.022 0.000 1.450 254 G CA -0.658 44.420 45.100 -0.036 0.000 0.790 254 G HN 0.000 nan 8.290 nan 0.000 0.496 255 I N 0.250 120.799 120.570 -0.035 0.000 2.533 255 I HA 0.378 4.539 4.170 -0.016 0.000 0.290 255 I C -1.012 175.174 176.117 0.116 0.000 1.056 255 I CA -0.833 60.481 61.300 0.023 0.000 1.057 255 I CB 2.340 40.341 38.000 0.001 0.000 1.240 255 I HN 0.375 nan 8.210 nan 0.000 0.423 256 L N 8.518 129.844 121.223 0.172 0.000 2.272 256 L HA 0.447 4.777 4.340 -0.016 0.000 0.284 256 L C -0.468 176.460 176.870 0.096 0.000 1.045 256 L CA -0.387 54.580 54.840 0.212 0.000 0.842 256 L CB 1.045 43.201 42.059 0.162 0.000 1.224 256 L HN 0.311 nan 8.230 nan 0.000 0.430 257 V N 4.730 124.699 119.914 0.092 0.000 2.425 257 V HA 0.399 4.509 4.120 -0.016 0.000 0.276 257 V C 0.562 176.689 176.094 0.055 0.000 1.017 257 V CA 0.304 62.637 62.300 0.055 0.000 1.062 257 V CB 0.150 31.995 31.823 0.035 0.000 0.997 257 V HN 0.899 nan 8.190 nan 0.000 0.476 258 S N 3.791 119.514 115.700 0.039 0.000 2.535 258 S HA 0.467 4.928 4.470 -0.016 0.000 0.272 258 S C -0.166 174.461 174.600 0.045 0.000 1.149 258 S CA -0.717 57.500 58.200 0.028 0.000 0.888 258 S CB 1.434 64.622 63.200 -0.020 0.000 1.110 258 S HN 0.868 nan 8.310 nan 0.000 0.463 259 N N 2.121 120.857 118.700 0.061 0.000 2.338 259 N HA 0.205 4.936 4.740 -0.016 0.000 0.251 259 N C -0.066 175.536 175.510 0.152 0.000 1.199 259 N CA -0.131 52.971 53.050 0.087 0.000 0.879 259 N CB -0.590 37.937 38.487 0.067 0.000 1.159 259 N HN 0.902 nan 8.380 nan 0.000 0.514 260 H N 0.251 119.324 119.070 0.005 0.000 2.826 260 H HA -0.132 4.414 4.556 -0.016 0.000 0.306 260 H C 1.097 176.426 175.328 0.001 0.000 1.235 260 H CA 0.684 56.732 56.048 -0.000 0.000 1.150 260 H CB -1.312 28.462 29.762 0.019 0.000 1.409 260 H HN 0.659 nan 8.280 nan 0.000 0.420 261 G N -0.471 108.389 108.800 0.100 0.000 2.179 261 G HA2 -0.026 3.924 3.960 -0.016 0.000 0.257 261 G HA3 -0.026 3.924 3.960 -0.016 0.000 0.257 261 G C 0.874 175.823 174.900 0.081 0.000 1.010 261 G CA 1.067 46.209 45.100 0.071 0.000 0.736 261 G HN 1.998 nan 8.290 nan 0.000 0.513 262 A N -2.173 120.701 122.820 0.090 0.000 2.860 262 A HA -0.245 4.065 4.320 -0.016 0.000 0.267 262 A C 1.474 179.087 177.584 0.048 0.000 1.421 262 A CA 2.323 54.400 52.037 0.066 0.000 0.831 262 A CB -1.653 17.382 19.000 0.057 0.000 1.041 262 A HN 1.191 nan 8.150 nan 0.000 0.623 263 R N -1.447 119.088 120.500 0.059 0.000 2.397 263 R HA 0.172 4.502 4.340 -0.016 0.000 0.241 263 R C 1.680 177.947 176.300 -0.055 0.000 0.914 263 R CA 0.429 56.533 56.100 0.008 0.000 1.071 263 R CB 0.143 30.465 30.300 0.036 0.000 1.116 263 R HN 0.626 nan 8.270 nan 0.000 0.524 264 Q N 0.095 119.865 119.800 -0.049 0.000 2.429 264 Q HA 0.197 4.528 4.340 -0.016 0.000 0.230 264 Q C -0.080 175.911 176.000 -0.015 0.000 0.970 264 Q CA -0.088 55.669 55.803 -0.076 0.000 0.778 264 Q CB -0.416 28.260 28.738 -0.104 0.000 2.016 264 Q HN 0.058 nan 8.270 nan 0.000 0.543 265 L N 2.681 123.908 121.223 0.006 0.000 2.281 265 L HA 0.256 4.587 4.340 -0.016 0.000 0.285 265 L C -0.636 176.246 176.870 0.019 0.000 1.074 265 L CA -0.066 54.783 54.840 0.015 0.000 0.817 265 L CB 0.733 42.804 42.059 0.021 0.000 1.168 265 L HN 0.139 nan 8.230 nan 0.000 0.434 266 D N 3.359 123.769 120.400 0.016 0.000 2.302 266 D HA 0.521 5.152 4.640 -0.016 0.000 0.248 266 D C 0.976 177.288 176.300 0.020 0.000 1.094 266 D CA 1.084 55.095 54.000 0.019 0.000 0.897 266 D CB 1.217 42.027 40.800 0.016 0.000 1.200 266 D HN 0.855 nan 8.370 nan 0.000 0.429 267 G N 1.553 110.367 108.800 0.023 0.000 2.175 267 G HA2 -0.196 3.755 3.960 -0.016 0.000 0.244 267 G HA3 -0.196 3.755 3.960 -0.016 0.000 0.244 267 G C 0.433 175.347 174.900 0.023 0.000 0.982 267 G CA 0.202 45.315 45.100 0.022 0.000 0.641 267 G HN 0.954 nan 8.290 nan 0.000 0.527 268 V N -1.715 118.216 119.914 0.027 0.000 3.133 268 V HA 0.744 4.855 4.120 -0.016 0.000 0.305 268 V C -1.159 174.953 176.094 0.030 0.000 1.084 268 V CA -1.757 60.561 62.300 0.029 0.000 1.089 268 V CB 0.692 32.535 31.823 0.034 0.000 1.073 268 V HN 0.097 nan 8.190 nan 0.000 0.477 269 P HA 0.382 nan 4.420 nan 0.000 0.273 269 P C -0.386 176.930 177.300 0.026 0.000 1.250 269 P CA -0.103 63.014 63.100 0.028 0.000 0.793 269 P CB 0.266 31.984 31.700 0.030 0.000 1.011 270 A N 0.609 123.442 122.820 0.021 0.000 2.498 270 A HA 0.200 4.510 4.320 -0.016 0.000 0.239 270 A C 1.578 179.151 177.584 -0.019 0.000 1.068 270 A CA 0.550 52.588 52.037 0.002 0.000 0.766 270 A CB -0.767 18.224 19.000 -0.015 0.000 1.003 270 A HN 0.701 nan 8.150 nan 0.000 0.497 271 T N 0.885 115.421 114.554 -0.029 0.000 2.833 271 T HA -0.194 4.146 4.350 -0.016 0.000 0.269 271 T C 1.582 176.220 174.700 -0.103 0.000 1.054 271 T CA 1.601 63.681 62.100 -0.033 0.000 1.135 271 T CB -0.403 68.469 68.868 0.007 0.000 0.869 271 T HN 0.514 nan 8.240 nan 0.000 0.466 272 I N 2.069 122.484 120.570 -0.259 0.000 2.493 272 I HA -0.060 4.100 4.170 -0.016 0.000 0.254 272 I C 1.355 177.380 176.117 -0.153 0.000 1.160 272 I CA 1.119 62.188 61.300 -0.385 0.000 1.445 272 I CB -0.368 37.078 38.000 -0.923 0.000 1.086 272 I HN 0.056 nan 8.210 nan 0.000 0.433 273 D N -0.497 119.915 120.400 0.020 0.000 2.249 273 D HA -0.041 4.589 4.640 -0.016 0.000 0.205 273 D C 2.245 178.610 176.300 0.108 0.000 0.962 273 D CA 1.556 55.667 54.000 0.184 0.000 0.860 273 D CB 0.033 40.919 40.800 0.143 0.000 0.955 273 D HN 0.409 nan 8.370 nan 0.000 0.505 274 V N -1.056 118.880 119.914 0.036 0.000 3.354 274 V HA 0.057 4.167 4.120 -0.016 0.000 0.258 274 V C 2.158 178.256 176.094 0.006 0.000 1.159 274 V CA 0.165 62.483 62.300 0.030 0.000 1.125 274 V CB -0.445 31.392 31.823 0.025 0.000 0.774 274 V HN -0.014 nan 8.190 nan 0.000 0.464 275 L N 1.758 122.963 121.223 -0.030 0.000 2.013 275 L HA -0.004 4.326 4.340 -0.016 0.000 0.212 275 L C -0.031 176.808 176.870 -0.051 0.000 1.073 275 L CA 2.741 57.547 54.840 -0.056 0.000 0.753 275 L CB -1.692 40.301 42.059 -0.110 0.000 0.890 275 L HN 0.289 nan 8.230 nan 0.000 0.432 276 P HA -0.196 nan 4.420 nan 0.000 0.217 276 P C 1.406 178.708 177.300 0.004 0.000 1.150 276 P CA 1.672 64.763 63.100 -0.016 0.000 0.832 276 P CB -0.020 31.705 31.700 0.042 0.000 0.787 277 E N 0.214 120.425 120.200 0.018 0.000 2.051 277 E HA -0.168 4.172 4.350 -0.016 0.000 0.192 277 E C 1.865 178.466 176.600 0.002 0.000 0.991 277 E CA 1.331 57.740 56.400 0.016 0.000 0.799 277 E CB -0.931 28.784 29.700 0.024 0.000 0.748 277 E HN 0.142 nan 8.360 nan 0.000 0.449 278 I N 0.440 121.007 120.570 -0.004 0.000 2.286 278 I HA -0.191 3.970 4.170 -0.016 0.000 0.245 278 I C 2.382 178.482 176.117 -0.029 0.000 1.104 278 I CA 0.554 61.847 61.300 -0.012 0.000 1.397 278 I CB -0.226 37.769 38.000 -0.010 0.000 1.072 278 I HN 0.079 nan 8.210 nan 0.000 0.417 279 V N 0.820 120.709 119.914 -0.040 0.000 2.332 279 V HA -0.284 3.826 4.120 -0.016 0.000 0.248 279 V C 2.562 178.633 176.094 -0.038 0.000 1.055 279 V CA 1.841 64.109 62.300 -0.052 0.000 1.038 279 V CB -0.603 31.185 31.823 -0.059 0.000 0.651 279 V HN 0.423 nan 8.190 nan 0.000 0.450 280 E N 0.024 120.210 120.200 -0.024 0.000 2.038 280 E HA -0.259 4.081 4.350 -0.016 0.000 0.195 280 E C 2.367 178.956 176.600 -0.018 0.000 1.000 280 E CA 1.674 58.064 56.400 -0.016 0.000 0.803 280 E CB -0.332 29.365 29.700 -0.005 0.000 0.750 280 E HN 0.578 nan 8.360 nan 0.000 0.448 281 A N 0.702 123.513 122.820 -0.016 0.000 1.940 281 A HA -0.130 4.181 4.320 -0.016 0.000 0.219 281 A C 2.397 179.967 177.584 -0.023 0.000 1.176 281 A CA 1.258 53.285 52.037 -0.016 0.000 0.631 281 A CB -0.386 18.608 19.000 -0.010 0.000 0.814 281 A HN 0.150 nan 8.150 nan 0.000 0.446 282 V N -0.150 119.746 119.914 -0.030 0.000 3.306 282 V HA -0.077 4.033 4.120 -0.016 0.000 0.264 282 V C 0.525 176.597 176.094 -0.037 0.000 1.149 282 V CA 1.014 63.292 62.300 -0.037 0.000 1.143 282 V CB -1.160 30.633 31.823 -0.050 0.000 0.767 282 V HN 0.753 nan 8.190 nan 0.000 0.476 283 E N -0.298 119.882 120.200 -0.034 0.000 2.440 283 E HA -0.306 4.035 4.350 -0.016 0.000 0.246 283 E C 1.227 177.807 176.600 -0.033 0.000 1.165 283 E CA 0.315 56.697 56.400 -0.030 0.000 0.726 283 E CB -1.683 28.002 29.700 -0.026 0.000 1.271 283 E HN 0.812 nan 8.360 nan 0.000 0.397 284 G N -0.177 108.597 108.800 -0.042 0.000 2.168 284 G HA2 -0.423 3.528 3.960 -0.016 0.000 0.263 284 G HA3 -0.423 3.528 3.960 -0.016 0.000 0.263 284 G C 0.785 175.658 174.900 -0.044 0.000 0.977 284 G CA 0.945 46.018 45.100 -0.045 0.000 0.659 284 G HN 0.401 nan 8.290 nan 0.000 0.533 285 K N -0.672 119.702 120.400 -0.043 0.000 2.228 285 K HA 0.338 4.648 4.320 -0.016 0.000 0.202 285 K C 1.254 177.829 176.600 -0.043 0.000 1.051 285 K CA 1.394 57.659 56.287 -0.037 0.000 0.960 285 K CB 0.238 32.718 32.500 -0.033 0.000 0.743 285 K HN 0.889 nan 8.250 nan 0.000 0.458 286 V N -2.073 117.804 119.914 -0.062 0.000 3.130 286 V HA 0.349 4.459 4.120 -0.016 0.000 0.310 286 V C -0.955 175.054 176.094 -0.140 0.000 1.158 286 V CA -1.333 60.920 62.300 -0.079 0.000 1.029 286 V CB 1.994 33.776 31.823 -0.069 0.000 1.057 286 V HN -0.028 nan 8.190 nan 0.000 0.436 287 E N 0.794 120.879 120.200 -0.191 0.000 2.392 287 E HA 0.459 4.799 4.350 -0.016 0.000 0.264 287 E C -1.002 175.217 176.600 -0.635 0.000 1.024 287 E CA -0.245 55.916 56.400 -0.400 0.000 0.903 287 E CB 1.664 31.116 29.700 -0.413 0.000 0.963 287 E HN 0.588 nan 8.360 nan 0.000 0.432 288 V N 4.599 124.119 119.914 -0.656 0.000 2.448 288 V HA 0.369 4.479 4.120 -0.016 0.000 0.295 288 V C -0.614 175.101 176.094 -0.632 0.000 1.025 288 V CA -0.580 61.398 62.300 -0.537 0.000 0.859 288 V CB 0.376 32.055 31.823 -0.240 0.000 0.988 288 V HN 0.474 nan 8.190 nan 0.000 0.431 289 F N 4.358 124.349 119.950 0.068 0.000 2.541 289 F HA 0.803 5.321 4.527 -0.015 0.000 0.331 289 F C -0.144 175.722 175.800 0.111 0.000 1.057 289 F CA -0.991 57.087 58.000 0.130 0.000 0.975 289 F CB 1.797 41.002 39.000 0.342 0.000 1.246 289 F HN 0.346 nan 8.300 nan 0.000 0.484 290 L N 1.436 122.858 121.223 0.333 0.000 2.409 290 L HA 0.657 4.988 4.340 -0.016 0.000 0.262 290 L C -1.826 175.190 176.870 0.244 0.000 0.992 290 L CA -0.446 54.521 54.840 0.210 0.000 0.817 290 L CB 2.093 44.229 42.059 0.127 0.000 1.350 290 L HN 0.848 nan 8.230 nan 0.000 0.411 291 D N 1.880 122.382 120.400 0.171 0.000 2.592 291 D HA 0.789 5.420 4.640 -0.016 0.000 0.263 291 D C -0.490 175.883 176.300 0.121 0.000 1.132 291 D CA -0.128 53.958 54.000 0.143 0.000 0.996 291 D CB 1.931 42.788 40.800 0.096 0.000 1.442 291 D HN 0.927 nan 8.370 nan 0.000 0.486 292 G N -1.494 107.378 108.800 0.119 0.000 3.017 292 G HA2 0.482 4.432 3.960 -0.016 0.000 0.680 292 G HA3 0.482 4.432 3.960 -0.016 0.000 0.680 292 G C 0.693 175.731 174.900 0.229 0.000 1.179 292 G CA 0.308 45.485 45.100 0.128 0.000 1.142 292 G HN 1.823 nan 8.290 nan 0.000 0.489 293 G N -0.978 107.940 108.800 0.196 0.000 2.175 293 G HA2 0.003 3.953 3.960 -0.016 0.000 0.244 293 G HA3 0.003 3.953 3.960 -0.016 0.000 0.244 293 G C 0.596 175.582 174.900 0.144 0.000 0.982 293 G CA 0.435 45.688 45.100 0.255 0.000 0.641 293 G HN 1.903 nan 8.290 nan 0.000 0.527 294 V N 1.825 121.762 119.914 0.038 0.000 2.439 294 V HA 0.426 4.536 4.120 -0.016 0.000 0.271 294 V C 1.323 177.342 176.094 -0.124 0.000 1.040 294 V CA 0.256 62.444 62.300 -0.187 0.000 1.002 294 V CB 1.123 32.866 31.823 -0.133 0.000 1.000 294 V HN 0.372 nan 8.190 nan 0.000 0.477 295 R N 3.065 123.468 120.500 -0.162 0.000 2.568 295 R HA 0.358 4.689 4.340 -0.016 0.000 0.254 295 R C 0.078 176.331 176.300 -0.080 0.000 0.925 295 R CA -0.011 56.047 56.100 -0.070 0.000 1.025 295 R CB 0.838 31.134 30.300 -0.008 0.000 1.428 295 R HN 0.532 nan 8.270 nan 0.000 0.573 296 K N -1.036 119.282 120.400 -0.135 0.000 2.508 296 K HA 0.407 4.717 4.320 -0.016 0.000 0.260 296 K C 0.627 177.175 176.600 -0.087 0.000 0.949 296 K CA -0.301 55.935 56.287 -0.085 0.000 0.834 296 K CB 2.136 34.595 32.500 -0.068 0.000 1.365 296 K HN -0.056 nan 8.250 nan 0.000 0.437 297 G N 0.065 108.863 108.800 -0.004 0.000 2.450 297 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.220 297 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.220 297 G C 1.271 176.242 174.900 0.118 0.000 1.130 297 G CA 1.832 46.990 45.100 0.097 0.000 0.760 297 G HN 0.724 nan 8.290 nan 0.000 0.557 298 T N -1.060 113.522 114.554 0.046 0.000 2.962 298 T HA -0.053 4.287 4.350 -0.016 0.000 0.270 298 T C 1.706 176.405 174.700 -0.001 0.000 1.088 298 T CA 1.432 63.566 62.100 0.057 0.000 1.127 298 T CB -0.127 68.771 68.868 0.050 0.000 0.883 298 T HN 0.163 nan 8.240 nan 0.000 0.493 299 D N 1.490 121.779 120.400 -0.184 0.000 2.117 299 D HA -0.043 4.588 4.640 -0.016 0.000 0.198 299 D C 2.348 178.491 176.300 -0.262 0.000 0.982 299 D CA 0.796 54.476 54.000 -0.534 0.000 0.828 299 D CB -0.477 39.632 40.800 -1.151 0.000 0.967 299 D HN 0.335 nan 8.370 nan 0.000 0.464 300 V N 1.288 121.078 119.914 -0.206 0.000 2.295 300 V HA -0.224 3.887 4.120 -0.016 0.000 0.246 300 V C 2.541 178.591 176.094 -0.073 0.000 1.049 300 V CA 1.131 63.283 62.300 -0.247 0.000 1.024 300 V CB -0.575 30.891 31.823 -0.596 0.000 0.648 300 V HN 0.115 nan 8.190 nan 0.000 0.447 301 L N 0.179 121.500 121.223 0.164 0.000 2.042 301 L HA -0.198 4.133 4.340 -0.016 0.000 0.210 301 L C 2.413 179.367 176.870 0.141 0.000 1.076 301 L CA 2.027 57.038 54.840 0.285 0.000 0.749 301 L CB -0.680 41.540 42.059 0.269 0.000 0.893 301 L HN 0.234 nan 8.230 nan 0.000 0.432 302 K N -0.780 119.693 120.400 0.122 0.000 2.057 302 K HA -0.073 4.237 4.320 -0.016 0.000 0.207 302 K C 2.094 178.693 176.600 -0.001 0.000 1.049 302 K CA 1.281 57.619 56.287 0.085 0.000 0.931 302 K CB -0.405 32.205 32.500 0.184 0.000 0.714 302 K HN 0.469 nan 8.250 nan 0.000 0.440 303 A N 0.903 123.764 122.820 0.068 0.000 1.930 303 A HA -0.128 4.183 4.320 -0.016 0.000 0.217 303 A C 1.979 179.542 177.584 -0.035 0.000 1.175 303 A CA 1.241 53.279 52.037 0.002 0.000 0.627 303 A CB -0.394 18.653 19.000 0.079 0.000 0.815 303 A HN 0.084 nan 8.150 nan 0.000 0.443 304 L N -0.372 120.848 121.223 -0.006 0.000 2.093 304 L HA -0.075 4.255 4.340 -0.016 0.000 0.208 304 L C 2.948 179.819 176.870 0.001 0.000 1.085 304 L CA 1.719 56.563 54.840 0.007 0.000 0.755 304 L CB -0.992 41.101 42.059 0.057 0.000 0.904 304 L HN 0.386 nan 8.230 nan 0.000 0.435 305 A N -0.994 121.830 122.820 0.007 0.000 1.940 305 A HA -0.144 4.167 4.320 -0.016 0.000 0.219 305 A C 1.935 179.486 177.584 -0.055 0.000 1.176 305 A CA 1.302 53.337 52.037 -0.004 0.000 0.631 305 A CB -0.540 18.472 19.000 0.021 0.000 0.814 305 A HN 0.291 nan 8.150 nan 0.000 0.446 306 L N -1.687 119.461 121.223 -0.125 0.000 2.591 306 L HA 0.191 4.521 4.340 -0.016 0.000 0.228 306 L C 1.687 178.487 176.870 -0.116 0.000 1.133 306 L CA 1.511 56.244 54.840 -0.178 0.000 0.880 306 L CB -0.955 40.888 42.059 -0.361 0.000 1.033 306 L HN 0.671 nan 8.230 nan 0.000 0.450 307 G N -1.053 107.699 108.800 -0.081 0.000 2.229 307 G HA2 -0.151 3.800 3.960 -0.016 0.000 0.189 307 G HA3 -0.151 3.800 3.960 -0.016 0.000 0.189 307 G C 0.545 175.397 174.900 -0.080 0.000 1.000 307 G CA -0.046 45.012 45.100 -0.071 0.000 0.663 307 G HN 0.526 nan 8.290 nan 0.000 0.493 308 A N 0.162 122.938 122.820 -0.072 0.000 2.407 308 A HA 0.709 5.019 4.320 -0.016 0.000 0.248 308 A C 1.241 178.796 177.584 -0.049 0.000 1.082 308 A CA 1.245 53.242 52.037 -0.068 0.000 0.785 308 A CB 0.790 19.781 19.000 -0.016 0.000 1.020 308 A HN 0.470 nan 8.150 nan 0.000 0.489 309 K N 0.680 121.039 120.400 -0.068 0.000 2.186 309 K HA 0.349 4.660 4.320 -0.016 0.000 0.202 309 K C 0.347 177.003 176.600 0.094 0.000 1.052 309 K CA 1.548 57.844 56.287 0.015 0.000 0.965 309 K CB 0.042 32.543 32.500 0.003 0.000 0.746 309 K HN 1.081 nan 8.250 nan 0.000 0.457 310 A N -0.676 122.247 122.820 0.173 0.000 2.601 310 A HA 0.529 4.840 4.320 -0.016 0.000 0.291 310 A C -1.407 176.180 177.584 0.005 0.000 1.075 310 A CA -0.405 51.648 52.037 0.028 0.000 0.671 310 A CB 1.010 19.971 19.000 -0.065 0.000 1.277 310 A HN 0.202 nan 8.150 nan 0.000 0.417 311 V N -1.678 118.109 119.914 -0.210 0.000 2.815 311 V HA 0.958 5.069 4.120 -0.016 0.000 0.314 311 V C -0.886 174.937 176.094 -0.452 0.000 1.064 311 V CA -0.960 61.244 62.300 -0.160 0.000 0.952 311 V CB 1.397 33.160 31.823 -0.100 0.000 1.020 311 V HN 0.750 nan 8.190 nan 0.000 0.439 312 F N 1.982 121.881 119.950 -0.086 0.000 2.480 312 F HA 0.780 5.297 4.527 -0.017 0.000 0.329 312 F C 0.202 175.938 175.800 -0.107 0.000 1.091 312 F CA -0.841 57.082 58.000 -0.129 0.000 0.972 312 F CB 2.269 41.150 39.000 -0.197 0.000 1.150 312 F HN 0.643 nan 8.300 nan 0.000 0.467 313 V N 0.070 120.003 119.914 0.033 0.000 2.513 313 V HA 0.891 5.001 4.120 -0.016 0.000 0.299 313 V C 0.021 176.085 176.094 -0.050 0.000 1.035 313 V CA -0.251 62.032 62.300 -0.029 0.000 0.889 313 V CB 0.900 32.677 31.823 -0.076 0.000 0.988 313 V HN 0.890 nan 8.190 nan 0.000 0.440 314 G N 3.052 111.800 108.800 -0.087 0.000 2.651 314 G HA2 0.110 4.061 3.960 -0.016 0.000 0.226 314 G HA3 0.110 4.061 3.960 -0.016 0.000 0.226 314 G C 1.138 175.880 174.900 -0.264 0.000 1.542 314 G CA -0.134 44.878 45.100 -0.146 0.000 0.868 314 G HN 0.631 nan 8.290 nan 0.000 0.588 315 R N 1.091 121.393 120.500 -0.329 0.000 2.103 315 R HA -0.087 4.244 4.340 -0.016 0.000 0.242 315 R C -0.161 175.646 176.300 -0.822 0.000 1.142 315 R CA 1.796 57.490 56.100 -0.677 0.000 0.960 315 R CB -1.091 28.909 30.300 -0.501 0.000 0.858 315 R HN 0.302 nan 8.270 nan 0.000 0.439 316 P HA -0.179 nan 4.420 nan 0.000 0.217 316 P C 1.016 178.199 177.300 -0.194 0.000 1.148 316 P CA 1.159 64.169 63.100 -0.149 0.000 0.828 316 P CB -0.024 31.644 31.700 -0.053 0.000 0.783 317 I N -0.768 119.654 120.570 -0.246 0.000 2.252 317 I HA -0.141 4.019 4.170 -0.016 0.000 0.245 317 I C 2.384 178.377 176.117 -0.205 0.000 1.102 317 I CA 1.543 62.730 61.300 -0.188 0.000 1.385 317 I CB -1.812 36.093 38.000 -0.158 0.000 1.064 317 I HN -0.033 nan 8.210 nan 0.000 0.414 318 V N -1.675 117.992 119.914 -0.412 0.000 2.407 318 V HA -0.201 3.910 4.120 -0.016 0.000 0.248 318 V C 2.262 178.297 176.094 -0.098 0.000 1.055 318 V CA 1.158 63.176 62.300 -0.470 0.000 1.049 318 V CB -1.348 29.835 31.823 -1.068 0.000 0.662 318 V HN 0.403 nan 8.190 nan 0.000 0.455 319 W N 1.357 122.657 121.300 0.001 0.000 2.388 319 W HA 0.155 4.805 4.660 -0.017 0.000 0.294 319 W C 2.694 179.365 176.519 0.252 0.000 1.212 319 W CA 0.378 57.819 57.345 0.160 0.000 1.271 319 W CB -0.706 28.871 29.460 0.194 0.000 1.126 319 W HN 0.354 nan 8.180 nan 0.000 0.535 320 G N 0.879 109.857 108.800 0.298 0.000 2.446 320 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.217 320 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.217 320 G C 1.378 176.424 174.900 0.244 0.000 1.168 320 G CA 0.883 46.109 45.100 0.210 0.000 0.771 320 G HN -0.000 nan 8.290 nan 0.000 0.551 321 L N 1.531 122.833 121.223 0.132 0.000 2.013 321 L HA -0.047 4.284 4.340 -0.016 0.000 0.212 321 L C 3.298 180.307 176.870 0.232 0.000 1.073 321 L CA 1.821 56.720 54.840 0.100 0.000 0.753 321 L CB -1.204 40.914 42.059 0.099 0.000 0.890 321 L HN 0.316 nan 8.230 nan 0.000 0.432 322 A N -1.591 121.440 122.820 0.352 0.000 1.978 322 A HA -0.280 4.030 4.320 -0.016 0.000 0.220 322 A C 2.246 180.117 177.584 0.479 0.000 1.170 322 A CA 1.826 54.120 52.037 0.428 0.000 0.636 322 A CB -0.863 18.439 19.000 0.502 0.000 0.810 322 A HN 0.425 nan 8.150 nan 0.000 0.448 323 F N -0.246 119.916 119.950 0.353 0.000 2.118 323 F HA 0.200 4.717 4.527 -0.015 0.000 0.293 323 F C 1.862 177.749 175.800 0.144 0.000 1.102 323 F CA 2.479 60.612 58.000 0.222 0.000 1.247 323 F CB -0.176 38.905 39.000 0.136 0.000 1.017 323 F HN 0.356 nan 8.300 nan 0.000 0.475 324 Q N -0.045 119.708 119.800 -0.079 0.000 2.354 324 Q HA 0.504 4.834 4.340 -0.016 0.000 0.276 324 Q C 0.694 176.508 176.000 -0.309 0.000 0.774 324 Q CA 0.596 56.228 55.803 -0.286 0.000 1.046 324 Q CB -0.822 27.571 28.738 -0.574 0.000 1.381 324 Q HN 1.068 nan 8.270 nan 0.000 0.378 325 G N 0.978 109.413 108.800 -0.609 0.000 2.611 325 G HA2 -0.438 3.512 3.960 -0.016 0.000 0.301 325 G HA3 -0.438 3.512 3.960 -0.016 0.000 0.301 325 G C 1.114 175.807 174.900 -0.345 0.000 1.233 325 G CA 1.017 45.511 45.100 -1.010 0.000 0.993 325 G HN 0.997 nan 8.290 nan 0.000 0.553 326 E N 0.148 120.213 120.200 -0.226 0.000 2.085 326 E HA -0.229 4.112 4.350 -0.016 0.000 0.194 326 E C 2.689 179.252 176.600 -0.061 0.000 0.994 326 E CA 2.483 58.824 56.400 -0.099 0.000 0.801 326 E CB -0.199 29.465 29.700 -0.059 0.000 0.743 326 E HN 0.434 nan 8.360 nan 0.000 0.453 327 K N -0.247 120.121 120.400 -0.054 0.000 2.097 327 K HA -0.078 4.232 4.320 -0.016 0.000 0.206 327 K C 2.063 178.700 176.600 0.061 0.000 1.049 327 K CA 1.418 57.705 56.287 0.001 0.000 0.933 327 K CB -1.040 31.462 32.500 0.003 0.000 0.717 327 K HN 0.451 nan 8.250 nan 0.000 0.442 328 G N -0.001 108.850 108.800 0.085 0.000 2.418 328 G HA2 -0.176 3.774 3.960 -0.016 0.000 0.217 328 G HA3 -0.176 3.774 3.960 -0.016 0.000 0.217 328 G C 1.633 176.566 174.900 0.055 0.000 1.158 328 G CA 0.975 46.222 45.100 0.244 0.000 0.771 328 G HN 0.389 nan 8.290 nan 0.000 0.545 329 V N 0.586 120.494 119.914 -0.009 0.000 2.343 329 V HA -0.245 3.865 4.120 -0.016 0.000 0.247 329 V C 2.901 178.948 176.094 -0.078 0.000 1.051 329 V CA 2.157 64.418 62.300 -0.065 0.000 1.036 329 V CB -0.620 31.166 31.823 -0.061 0.000 0.654 329 V HN 0.428 nan 8.190 nan 0.000 0.451 330 Q N -0.533 119.239 119.800 -0.048 0.000 2.096 330 Q HA -0.280 4.051 4.340 -0.016 0.000 0.204 330 Q C 2.096 178.068 176.000 -0.047 0.000 0.982 330 Q CA 2.005 57.782 55.803 -0.042 0.000 0.850 330 Q CB -0.270 28.455 28.738 -0.023 0.000 0.901 330 Q HN 0.613 nan 8.270 nan 0.000 0.422 331 D N -0.200 120.182 120.400 -0.030 0.000 2.097 331 D HA -0.118 4.513 4.640 -0.016 0.000 0.197 331 D C 1.837 178.033 176.300 -0.174 0.000 0.984 331 D CA 0.687 54.662 54.000 -0.041 0.000 0.826 331 D CB 0.067 40.915 40.800 0.079 0.000 0.973 331 D HN -0.030 nan 8.370 nan 0.000 0.460 332 V N 0.542 120.246 119.914 -0.350 0.000 2.282 332 V HA -0.255 3.855 4.120 -0.016 0.000 0.249 332 V C 2.602 178.578 176.094 -0.197 0.000 1.057 332 V CA 1.368 63.430 62.300 -0.397 0.000 1.032 332 V CB -0.481 31.088 31.823 -0.423 0.000 0.645 332 V HN 0.297 nan 8.190 nan 0.000 0.447 333 L N -0.565 120.573 121.223 -0.141 0.000 2.093 333 L HA -0.174 4.156 4.340 -0.016 0.000 0.208 333 L C 2.535 179.365 176.870 -0.067 0.000 1.085 333 L CA 1.538 56.320 54.840 -0.097 0.000 0.755 333 L CB -0.601 41.409 42.059 -0.082 0.000 0.904 333 L HN 0.401 nan 8.230 nan 0.000 0.435 334 E N 0.229 120.394 120.200 -0.059 0.000 2.106 334 E HA -0.180 4.160 4.350 -0.016 0.000 0.192 334 E C 2.292 178.879 176.600 -0.022 0.000 0.984 334 E CA 0.981 57.363 56.400 -0.030 0.000 0.806 334 E CB -0.030 29.659 29.700 -0.019 0.000 0.750 334 E HN 0.485 nan 8.360 nan 0.000 0.458 335 I N 0.993 121.539 120.570 -0.040 0.000 2.179 335 I HA -0.286 3.874 4.170 -0.016 0.000 0.242 335 I C 2.322 178.430 176.117 -0.015 0.000 1.088 335 I CA 1.031 62.318 61.300 -0.023 0.000 1.357 335 I CB -0.146 37.835 38.000 -0.032 0.000 1.051 335 I HN 0.110 nan 8.210 nan 0.000 0.409 336 L N 0.489 121.690 121.223 -0.037 0.000 2.083 336 L HA -0.244 4.087 4.340 -0.016 0.000 0.209 336 L C 2.623 179.513 176.870 0.033 0.000 1.083 336 L CA 1.389 56.216 54.840 -0.022 0.000 0.752 336 L CB -0.534 41.484 42.059 -0.068 0.000 0.899 336 L HN 0.228 nan 8.230 nan 0.000 0.433 337 K N -0.132 120.286 120.400 0.029 0.000 2.026 337 K HA -0.212 4.099 4.320 -0.016 0.000 0.208 337 K C 2.080 178.736 176.600 0.093 0.000 1.048 337 K CA 1.353 57.690 56.287 0.083 0.000 0.929 337 K CB 0.127 32.650 32.500 0.038 0.000 0.713 337 K HN 0.126 nan 8.250 nan 0.000 0.439 338 E N 0.978 121.204 120.200 0.043 0.000 2.072 338 E HA -0.152 4.189 4.350 -0.016 0.000 0.191 338 E C 1.876 178.493 176.600 0.028 0.000 0.985 338 E CA 1.080 57.495 56.400 0.024 0.000 0.801 338 E CB -0.055 29.652 29.700 0.010 0.000 0.750 338 E HN 0.392 nan 8.360 nan 0.000 0.452 339 E N -0.284 119.942 120.200 0.043 0.000 2.085 339 E HA -0.189 4.152 4.350 -0.016 0.000 0.194 339 E C 1.922 178.575 176.600 0.088 0.000 0.994 339 E CA 0.879 57.308 56.400 0.048 0.000 0.801 339 E CB -0.253 29.472 29.700 0.041 0.000 0.743 339 E HN 0.173 nan 8.360 nan 0.000 0.453 340 F N 1.908 121.836 119.950 -0.038 0.000 2.146 340 F HA -0.098 4.419 4.527 -0.017 0.000 0.298 340 F C 2.411 178.196 175.800 -0.024 0.000 1.096 340 F CA 1.401 59.379 58.000 -0.036 0.000 1.275 340 F CB -0.221 38.753 39.000 -0.043 0.000 1.008 340 F HN -0.219 nan 8.300 nan 0.000 0.480 341 R N 0.120 120.525 120.500 -0.159 0.000 2.096 341 R HA -0.221 4.110 4.340 -0.016 0.000 0.240 341 R C 2.281 178.464 176.300 -0.196 0.000 1.139 341 R CA 2.071 58.031 56.100 -0.234 0.000 0.952 341 R CB -0.862 29.382 30.300 -0.094 0.000 0.854 341 R HN 0.423 nan 8.270 nan 0.000 0.436 342 L N 0.648 121.808 121.223 -0.104 0.000 2.046 342 L HA -0.078 4.253 4.340 -0.016 0.000 0.208 342 L C 2.303 179.120 176.870 -0.089 0.000 1.077 342 L CA 2.202 56.997 54.840 -0.075 0.000 0.747 342 L CB -0.691 41.346 42.059 -0.036 0.000 0.896 342 L HN 0.290 nan 8.230 nan 0.000 0.432 343 A N -1.047 121.720 122.820 -0.089 0.000 1.930 343 A HA -0.213 4.097 4.320 -0.016 0.000 0.217 343 A C 2.294 179.807 177.584 -0.118 0.000 1.175 343 A CA 1.955 53.955 52.037 -0.062 0.000 0.627 343 A CB -0.511 18.497 19.000 0.013 0.000 0.815 343 A HN 0.522 nan 8.150 nan 0.000 0.443 344 M N -0.677 118.763 119.600 -0.268 0.000 2.086 344 M HA -0.164 4.306 4.480 -0.016 0.000 0.261 344 M C 2.600 178.807 176.300 -0.155 0.000 1.067 344 M CA 1.547 56.680 55.300 -0.279 0.000 1.116 344 M CB -0.420 31.884 32.600 -0.493 0.000 1.348 344 M HN 0.493 nan 8.290 nan 0.000 0.407 345 A N 0.384 123.118 122.820 -0.144 0.000 1.877 345 A HA -0.142 4.168 4.320 -0.016 0.000 0.216 345 A C 2.005 179.555 177.584 -0.058 0.000 1.186 345 A CA 1.425 53.409 52.037 -0.089 0.000 0.620 345 A CB -1.025 17.927 19.000 -0.079 0.000 0.822 345 A HN 0.489 nan 8.150 nan 0.000 0.443 346 L N 0.514 121.706 121.223 -0.052 0.000 2.362 346 L HA -0.094 4.236 4.340 -0.016 0.000 0.219 346 L C 2.306 179.163 176.870 -0.021 0.000 1.134 346 L CA 1.305 56.127 54.840 -0.031 0.000 0.807 346 L CB -0.288 41.755 42.059 -0.026 0.000 0.927 346 L HN 0.603 nan 8.230 nan 0.000 0.447 347 S N -1.521 114.165 115.700 -0.024 0.000 2.540 347 S HA 0.263 4.724 4.470 -0.016 0.000 0.218 347 S C 1.334 175.933 174.600 -0.001 0.000 0.977 347 S CA 0.269 58.468 58.200 -0.002 0.000 0.918 347 S CB 0.803 64.009 63.200 0.010 0.000 0.806 347 S HN 0.461 nan 8.310 nan 0.000 0.496 348 G N 0.265 109.055 108.800 -0.017 0.000 2.131 348 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.223 348 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.223 348 G C -0.054 174.834 174.900 -0.020 0.000 0.990 348 G CA -0.266 44.826 45.100 -0.013 0.000 0.671 348 G HN 0.634 nan 8.290 nan 0.000 0.521 349 C N 1.441 120.717 119.300 -0.040 0.000 2.251 349 C HA 0.575 5.026 4.460 -0.016 0.000 0.323 349 C C 1.414 176.365 174.990 -0.064 0.000 1.241 349 C CA 0.105 59.096 59.018 -0.045 0.000 1.601 349 C CB 0.672 28.380 27.740 -0.054 0.000 2.251 349 C HN 0.698 nan 8.230 nan 0.000 0.488 350 Q N 1.182 120.957 119.800 -0.043 0.000 2.424 350 Q HA 0.093 4.424 4.340 -0.016 0.000 0.204 350 Q C 0.245 176.219 176.000 -0.043 0.000 0.933 350 Q CA 0.608 56.383 55.803 -0.045 0.000 0.929 350 Q CB -0.515 28.206 28.738 -0.028 0.000 1.037 350 Q HN 0.977 nan 8.270 nan 0.000 0.511 351 N N -2.200 116.481 118.700 -0.032 0.000 2.934 351 N HA 0.328 5.059 4.740 -0.016 0.000 0.253 351 N C 0.466 175.982 175.510 0.010 0.000 1.466 351 N CA -0.299 52.745 53.050 -0.012 0.000 0.858 351 N CB 1.314 39.803 38.487 0.003 0.000 1.459 351 N HN 0.189 nan 8.380 nan 0.000 0.532 352 V N -2.566 117.377 119.914 0.050 0.000 3.041 352 V HA 0.109 4.220 4.120 -0.016 0.000 0.260 352 V C 1.249 177.382 176.094 0.065 0.000 1.105 352 V CA 1.067 63.424 62.300 0.095 0.000 1.125 352 V CB -0.869 31.043 31.823 0.148 0.000 0.730 352 V HN 0.638 nan 8.190 nan 0.000 0.479 353 K N 0.502 120.927 120.400 0.041 0.000 2.365 353 K HA 0.139 4.450 4.320 -0.016 0.000 0.199 353 K C 1.664 178.278 176.600 0.024 0.000 1.045 353 K CA 1.079 57.384 56.287 0.030 0.000 0.962 353 K CB 0.081 32.594 32.500 0.023 0.000 0.759 353 K HN 0.471 nan 8.250 nan 0.000 0.469 354 V N 1.543 121.471 119.914 0.022 0.000 3.621 354 V HA 0.092 4.202 4.120 -0.016 0.000 0.285 354 V C 0.562 176.670 176.094 0.024 0.000 1.346 354 V CA 0.050 62.360 62.300 0.017 0.000 1.104 354 V CB -0.173 31.655 31.823 0.009 0.000 0.913 354 V HN 0.197 nan 8.190 nan 0.000 0.432 355 I N 3.589 124.180 120.570 0.036 0.000 2.483 355 I HA 0.121 4.282 4.170 -0.016 0.000 0.291 355 I C 0.169 176.309 176.117 0.039 0.000 1.112 355 I CA 0.241 61.570 61.300 0.048 0.000 1.350 355 I CB -0.052 37.997 38.000 0.081 0.000 1.419 355 I HN 0.354 nan 8.210 nan 0.000 0.523 356 D N 6.081 126.502 120.400 0.035 0.000 2.467 356 D HA 0.160 4.790 4.640 -0.016 0.000 0.245 356 D C 0.565 176.884 176.300 0.031 0.000 1.038 356 D CA -0.750 53.265 54.000 0.026 0.000 1.038 356 D CB 1.599 42.413 40.800 0.023 0.000 1.278 356 D HN 0.063 nan 8.370 nan 0.000 0.564 357 K N -0.177 120.236 120.400 0.021 0.000 2.365 357 K HA -0.072 4.238 4.320 -0.016 0.000 0.199 357 K C 1.717 178.342 176.600 0.041 0.000 1.045 357 K CA 1.580 57.882 56.287 0.025 0.000 0.962 357 K CB -1.059 31.450 32.500 0.016 0.000 0.759 357 K HN 0.616 nan 8.250 nan 0.000 0.469 358 T N -1.571 113.002 114.554 0.032 0.000 3.113 358 T HA -0.024 4.317 4.350 -0.016 0.000 0.263 358 T C 1.676 176.415 174.700 0.065 0.000 1.143 358 T CA 0.580 62.692 62.100 0.020 0.000 1.090 358 T CB -0.275 68.598 68.868 0.009 0.000 0.922 358 T HN 0.168 nan 8.240 nan 0.000 0.521 359 L N 1.312 122.596 121.223 0.102 0.000 2.465 359 L HA 0.199 4.530 4.340 -0.016 0.000 0.224 359 L C 0.846 177.877 176.870 0.268 0.000 1.145 359 L CA 0.063 55.004 54.840 0.168 0.000 0.834 359 L CB -0.195 41.938 42.059 0.124 0.000 0.944 359 L HN 0.394 nan 8.230 nan 0.000 0.451 360 V N -3.433 116.625 119.914 0.240 0.000 2.962 360 V HA 0.680 4.790 4.120 -0.016 0.000 0.313 360 V C -0.571 175.730 176.094 0.345 0.000 1.099 360 V CA -0.913 61.608 62.300 0.369 0.000 0.971 360 V CB 2.435 34.458 31.823 0.333 0.000 1.028 360 V HN 0.052 nan 8.190 nan 0.000 0.430 361 R N 0.000 120.768 120.500 0.446 0.000 2.786 361 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 361 R CA 0.000 56.241 56.100 0.236 0.000 0.921 361 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 361 R HN 0.000 nan 8.270 nan 0.000 0.535