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 1f76_1_E DATA FIRST_RESID 2 DATA SEQUENCE YYPFVRKALF QLDPERAHEF TFQQLRRITG TPFEALVRQK VPAKPVNCXG DATA SEQUENCE LTFKNPLGLA AGLDKDGECI DALGAXGFGS IEIGTVTPRP QPGNDKPRLF DATA SEQUENCE RLVDAEGLIN RXGFNNLGVD NLVENVKKAH YDGVLGINIG KNKDTPVEQG DATA SEQUENCE KDDYLICXEK IYAYAGYIAI NISSPNTPGL RTLQYGEALD DLLTAIKNKQ DATA SEQUENCE NDLQAXHHKY VPIAVKIAPD LSEEELIQVA DSLVRHNIDG VIATNTTLDR DATA SEQUENCE SLVQGXKNCD QTGGLSGRPL QLKSTEIIRR LSLELNGRLP IIGVGGIDSV DATA SEQUENCE IAAREKIAAG ASLVQIYSGF IFKGPPLIKE IVTHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.908 175.900 0.014 0.000 1.272 2 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 2 Y CB 0.000 38.217 38.460 -0.405 0.000 1.050 3 Y N 7.258 127.377 120.300 -0.302 0.000 2.181 3 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 3 Y C -1.114 174.613 175.900 -0.288 0.000 1.146 3 Y CA 1.800 59.748 58.100 -0.253 0.000 1.164 3 Y CB -0.992 37.333 38.460 -0.224 0.000 0.982 3 Y HN 0.499 nan 8.280 nan 0.000 0.515 4 P HA -0.203 nan 4.420 nan 0.000 0.217 4 P C 1.308 178.541 177.300 -0.111 0.000 1.148 4 P CA 1.724 64.608 63.100 -0.361 0.000 0.828 4 P CB -0.226 31.269 31.700 -0.341 0.000 0.783 5 F N -1.101 118.697 119.950 -0.254 0.000 2.128 5 F HA -0.111 4.416 4.527 0.000 0.000 0.295 5 F C 2.344 178.015 175.800 -0.217 0.000 1.100 5 F CA 0.710 58.640 58.000 -0.116 0.000 1.260 5 F CB -1.472 37.552 39.000 0.040 0.000 1.009 5 F HN -0.272 nan 8.300 nan 0.000 0.476 6 V N 0.264 120.119 119.914 -0.098 0.000 2.233 6 V HA -0.315 3.805 4.120 0.000 0.000 0.247 6 V C 2.579 178.443 176.094 -0.383 0.000 1.050 6 V CA 2.176 64.351 62.300 -0.210 0.000 1.010 6 V CB -0.764 30.914 31.823 -0.240 0.000 0.637 6 V HN 0.214 nan 8.190 nan 0.000 0.444 7 R N 0.112 120.141 120.500 -0.786 0.000 2.117 7 R HA -0.287 4.053 4.340 0.000 0.000 0.243 7 R C 2.381 178.324 176.300 -0.595 0.000 1.143 7 R CA 2.186 57.787 56.100 -0.831 0.000 0.968 7 R CB -0.246 29.404 30.300 -1.082 0.000 0.863 7 R HN 0.383 nan 8.270 nan 0.000 0.444 8 K N 0.179 120.326 120.400 -0.422 0.000 2.032 8 K HA -0.121 4.199 4.320 0.000 0.000 0.209 8 K C 1.722 178.239 176.600 -0.138 0.000 1.048 8 K CA 1.922 58.054 56.287 -0.259 0.000 0.927 8 K CB -0.373 31.984 32.500 -0.239 0.000 0.712 8 K HN 0.283 nan 8.250 nan 0.000 0.441 9 A N 0.291 123.037 122.820 -0.125 0.000 1.872 9 A HA -0.021 4.299 4.320 0.000 0.000 0.214 9 A C 2.232 179.799 177.584 -0.028 0.000 1.187 9 A CA 1.330 53.325 52.037 -0.070 0.000 0.614 9 A CB -0.647 18.318 19.000 -0.058 0.000 0.826 9 A HN 0.288 nan 8.150 nan 0.000 0.442 10 L N -1.508 119.710 121.223 -0.008 0.000 2.042 10 L HA -0.184 4.156 4.340 0.000 0.000 0.210 10 L C 2.371 179.367 176.870 0.210 0.000 1.076 10 L CA 1.420 56.314 54.840 0.089 0.000 0.749 10 L CB -0.664 41.468 42.059 0.122 0.000 0.893 10 L HN 0.433 nan 8.230 nan 0.000 0.432 11 F N -0.413 119.488 119.950 -0.081 0.000 2.583 11 F HA -0.219 4.308 4.527 0.000 0.000 0.297 11 F C 2.475 178.245 175.800 -0.050 0.000 1.131 11 F CA -0.039 57.923 58.000 -0.063 0.000 1.467 11 F CB 0.050 39.018 39.000 -0.054 0.000 1.097 11 F HN 0.192 nan 8.300 nan 0.000 0.586 12 Q N 0.414 120.280 119.800 0.110 0.000 2.331 12 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 12 Q C 0.376 176.373 176.000 -0.005 0.000 0.944 12 Q CA 0.543 56.365 55.803 0.032 0.000 0.892 12 Q CB 0.199 28.934 28.738 -0.004 0.000 0.983 12 Q HN 0.343 nan 8.270 nan 0.000 0.482 13 L N 0.579 121.796 121.223 -0.009 0.000 2.416 13 L HA 0.219 4.559 4.340 0.000 0.000 0.262 13 L C 0.425 177.270 176.870 -0.043 0.000 1.093 13 L CA -0.815 54.005 54.840 -0.035 0.000 0.801 13 L CB 0.587 42.620 42.059 -0.043 0.000 1.191 13 L HN 0.176 nan 8.230 nan 0.000 0.459 14 D N 1.454 121.824 120.400 -0.051 0.000 2.443 14 D HA -0.007 4.633 4.640 0.000 0.000 0.239 14 D C -1.911 174.340 176.300 -0.082 0.000 1.136 14 D CA -1.094 52.861 54.000 -0.075 0.000 0.879 14 D CB 1.775 42.531 40.800 -0.073 0.000 1.195 14 D HN 0.200 nan 8.370 nan 0.000 0.443 15 P HA -0.199 nan 4.420 nan 0.000 0.214 15 P C 1.113 178.380 177.300 -0.056 0.000 1.169 15 P CA 1.594 64.615 63.100 -0.131 0.000 0.908 15 P CB 0.124 31.703 31.700 -0.202 0.000 0.791 16 E N -0.648 119.501 120.200 -0.085 0.000 2.106 16 E HA -0.223 4.127 4.350 0.000 0.000 0.192 16 E C 2.295 178.927 176.600 0.053 0.000 0.984 16 E CA 0.789 57.174 56.400 -0.025 0.000 0.806 16 E CB -0.246 29.407 29.700 -0.079 0.000 0.750 16 E HN -0.050 nan 8.360 nan 0.000 0.458 17 R N -0.048 120.463 120.500 0.017 0.000 2.096 17 R HA -0.137 4.203 4.340 0.000 0.000 0.235 17 R C 2.176 178.534 176.300 0.097 0.000 1.127 17 R CA 1.256 57.382 56.100 0.043 0.000 0.968 17 R CB -0.263 30.038 30.300 0.002 0.000 0.861 17 R HN 0.236 nan 8.270 nan 0.000 0.440 18 A N 0.612 123.486 122.820 0.090 0.000 1.902 18 A HA -0.222 4.098 4.320 0.000 0.000 0.217 18 A C 2.138 179.847 177.584 0.207 0.000 1.181 18 A CA 1.585 53.712 52.037 0.149 0.000 0.623 18 A CB -0.982 18.088 19.000 0.116 0.000 0.818 18 A HN 0.584 nan 8.150 nan 0.000 0.443 19 H N -0.291 118.826 119.070 0.079 0.000 2.353 19 H HA -0.106 4.450 4.556 0.000 0.000 0.300 19 H C 1.748 177.122 175.328 0.077 0.000 1.090 19 H CA 1.760 57.841 56.048 0.056 0.000 1.327 19 H CB -0.025 29.713 29.762 -0.041 0.000 1.383 19 H HN 0.411 nan 8.280 nan 0.000 0.508 20 E N 0.323 120.539 120.200 0.027 0.000 2.085 20 E HA -0.167 4.183 4.350 0.000 0.000 0.194 20 E C 2.175 178.809 176.600 0.057 0.000 0.994 20 E CA 0.702 57.105 56.400 0.006 0.000 0.801 20 E CB -0.716 29.035 29.700 0.085 0.000 0.743 20 E HN 0.448 nan 8.360 nan 0.000 0.453 21 F N 2.071 122.014 119.950 -0.011 0.000 2.102 21 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 21 F C 2.347 178.155 175.800 0.013 0.000 1.105 21 F CA 1.829 59.831 58.000 0.003 0.000 1.239 21 F CB -0.659 38.347 39.000 0.009 0.000 0.991 21 F HN -0.087 nan 8.300 nan 0.000 0.474 22 T N 0.702 115.219 114.554 -0.061 0.000 2.635 22 T HA -0.235 4.115 4.350 0.000 0.000 0.267 22 T C 1.820 176.450 174.700 -0.116 0.000 1.040 22 T CA 1.949 63.978 62.100 -0.119 0.000 1.156 22 T CB -0.772 68.154 68.868 0.097 0.000 0.863 22 T HN 0.190 nan 8.240 nan 0.000 0.430 23 F N 1.450 121.213 119.950 -0.311 0.000 2.216 23 F HA -0.042 4.485 4.527 0.000 0.000 0.300 23 F C 2.679 178.351 175.800 -0.214 0.000 1.085 23 F CA 0.790 58.632 58.000 -0.264 0.000 1.326 23 F CB -0.643 38.153 39.000 -0.341 0.000 1.027 23 F HN 0.206 nan 8.300 nan 0.000 0.497 24 Q N -0.236 119.517 119.800 -0.078 0.000 2.135 24 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 24 Q C 2.045 177.925 176.000 -0.200 0.000 0.981 24 Q CA 1.514 57.248 55.803 -0.116 0.000 0.856 24 Q CB 0.033 28.710 28.738 -0.102 0.000 0.902 24 Q HN 0.302 nan 8.270 nan 0.000 0.425 25 Q N 0.253 119.860 119.800 -0.321 0.000 2.083 25 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 25 Q C 2.252 178.118 176.000 -0.224 0.000 0.969 25 Q CA 0.953 56.571 55.803 -0.308 0.000 0.838 25 Q CB -0.296 28.185 28.738 -0.427 0.000 0.900 25 Q HN 0.440 nan 8.270 nan 0.000 0.436 26 L N 0.283 121.355 121.223 -0.253 0.000 2.017 26 L HA -0.126 4.214 4.340 0.000 0.000 0.208 26 L C 2.677 179.409 176.870 -0.230 0.000 1.073 26 L CA 1.131 55.815 54.840 -0.261 0.000 0.745 26 L CB -0.400 41.398 42.059 -0.435 0.000 0.894 26 L HN 0.190 nan 8.230 nan 0.000 0.432 27 R N 0.286 120.640 120.500 -0.243 0.000 2.200 27 R HA -0.205 4.135 4.340 0.000 0.000 0.234 27 R C 2.336 178.574 176.300 -0.103 0.000 1.127 27 R CA 1.247 57.251 56.100 -0.160 0.000 0.989 27 R CB -0.111 30.124 30.300 -0.108 0.000 0.869 27 R HN 0.261 nan 8.270 nan 0.000 0.459 28 R N 0.771 121.204 120.500 -0.111 0.000 2.240 28 R HA -0.025 4.315 4.340 0.000 0.000 0.203 28 R C 1.868 178.139 176.300 -0.049 0.000 1.011 28 R CA 1.200 57.249 56.100 -0.086 0.000 1.007 28 R CB 0.098 30.327 30.300 -0.119 0.000 0.911 28 R HN 0.458 nan 8.270 nan 0.000 0.468 29 I N -4.038 116.507 120.570 -0.041 0.000 4.403 29 I HA 0.255 4.425 4.170 0.000 0.000 0.331 29 I C 0.416 176.554 176.117 0.035 0.000 1.327 29 I CA -0.435 60.890 61.300 0.042 0.000 1.175 29 I CB 0.534 38.562 38.000 0.047 0.000 1.165 29 I HN -0.209 nan 8.210 nan 0.000 0.413 30 T N 1.953 116.490 114.554 -0.029 0.000 2.908 30 T HA 0.329 4.679 4.350 0.000 0.000 0.301 30 T C 1.312 176.015 174.700 0.005 0.000 1.019 30 T CA 1.570 63.649 62.100 -0.036 0.000 1.152 30 T CB 0.225 69.034 68.868 -0.098 0.000 0.966 30 T HN 0.906 nan 8.240 nan 0.000 0.540 31 G N 3.335 112.153 108.800 0.030 0.000 2.184 31 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 31 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 31 G C 0.287 175.226 174.900 0.065 0.000 0.975 31 G CA 0.721 45.864 45.100 0.071 0.000 0.642 31 G HN 1.390 nan 8.290 nan 0.000 0.536 32 T N -3.489 111.097 114.554 0.055 0.000 2.908 32 T HA 0.707 5.057 4.350 0.000 0.000 0.290 32 T C -1.345 173.342 174.700 -0.021 0.000 1.034 32 T CA -1.256 60.868 62.100 0.040 0.000 1.010 32 T CB 2.967 71.923 68.868 0.147 0.000 1.068 32 T HN -0.144 nan 8.240 nan 0.000 0.481 33 P HA -0.031 nan 4.420 nan 0.000 0.218 33 P C 0.817 177.991 177.300 -0.211 0.000 1.146 33 P CA 1.081 64.042 63.100 -0.233 0.000 0.820 33 P CB -0.241 31.239 31.700 -0.367 0.000 0.778 34 F N -0.695 119.248 119.950 -0.011 0.000 2.722 34 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 34 F C 2.162 177.953 175.800 -0.015 0.000 1.175 34 F CA 0.610 58.602 58.000 -0.013 0.000 1.462 34 F CB -0.718 38.272 39.000 -0.018 0.000 1.111 34 F HN 0.029 nan 8.300 nan 0.000 0.592 35 E N 0.918 121.187 120.200 0.114 0.000 2.265 35 E HA -0.180 4.170 4.350 0.000 0.000 0.196 35 E C 2.252 178.882 176.600 0.049 0.000 0.996 35 E CA 0.659 57.098 56.400 0.065 0.000 0.832 35 E CB -0.022 29.700 29.700 0.037 0.000 0.756 35 E HN 0.381 nan 8.360 nan 0.000 0.491 36 A N 0.431 123.277 122.820 0.042 0.000 2.216 36 A HA -0.076 4.244 4.320 0.000 0.000 0.214 36 A C 1.909 179.520 177.584 0.045 0.000 1.160 36 A CA 0.485 52.540 52.037 0.030 0.000 0.725 36 A CB -0.340 18.666 19.000 0.010 0.000 0.784 36 A HN 0.273 nan 8.150 nan 0.000 0.472 37 L N -0.605 120.658 121.223 0.066 0.000 2.291 37 L HA -0.076 4.264 4.340 0.000 0.000 0.214 37 L C 1.940 178.839 176.870 0.048 0.000 1.120 37 L CA 1.181 56.058 54.840 0.061 0.000 0.799 37 L CB -0.110 41.991 42.059 0.070 0.000 0.925 37 L HN 0.437 nan 8.230 nan 0.000 0.446 38 V N -4.095 115.845 119.914 0.044 0.000 3.477 38 V HA 0.200 4.320 4.120 0.000 0.000 0.297 38 V C 1.006 177.122 176.094 0.037 0.000 1.433 38 V CA -0.505 61.822 62.300 0.044 0.000 1.052 38 V CB -0.268 31.581 31.823 0.044 0.000 0.895 38 V HN 0.220 nan 8.190 nan 0.000 0.438 39 R N 2.614 123.132 120.500 0.031 0.000 2.543 39 R HA 0.464 4.804 4.340 0.000 0.000 0.277 39 R C -0.318 175.990 176.300 0.014 0.000 1.074 39 R CA 0.112 56.226 56.100 0.023 0.000 1.076 39 R CB 0.569 30.881 30.300 0.021 0.000 0.993 39 R HN 0.779 nan 8.270 nan 0.000 0.459 40 Q N 2.991 122.793 119.800 0.003 0.000 2.284 40 Q HA 0.297 4.637 4.340 0.000 0.000 0.269 40 Q C -1.429 174.561 176.000 -0.017 0.000 1.026 40 Q CA -1.116 54.683 55.803 -0.008 0.000 0.831 40 Q CB 1.867 30.596 28.738 -0.016 0.000 1.322 40 Q HN 0.416 nan 8.270 nan 0.000 0.419 41 K N 1.484 121.875 120.400 -0.015 0.000 2.448 41 K HA 0.323 4.643 4.320 0.000 0.000 0.278 41 K C -0.780 175.800 176.600 -0.033 0.000 1.009 41 K CA 0.034 56.309 56.287 -0.019 0.000 0.995 41 K CB 0.987 33.478 32.500 -0.016 0.000 0.917 41 K HN 0.406 nan 8.250 nan 0.000 0.481 42 V N 5.204 125.098 119.914 -0.034 0.000 2.733 42 V HA 0.250 4.370 4.120 0.000 0.000 0.306 42 V C -1.990 174.081 176.094 -0.038 0.000 1.084 42 V CA -1.587 60.684 62.300 -0.048 0.000 0.905 42 V CB 1.956 33.746 31.823 -0.055 0.000 1.010 42 V HN 0.829 nan 8.190 nan 0.000 0.424 43 P HA 0.373 nan 4.420 nan 0.000 0.272 43 P C -0.670 176.616 177.300 -0.022 0.000 1.230 43 P CA -0.239 62.839 63.100 -0.037 0.000 0.788 43 P CB 1.036 32.705 31.700 -0.051 0.000 0.949 44 A N 2.495 125.308 122.820 -0.012 0.000 2.320 44 A HA 0.343 4.663 4.320 0.000 0.000 0.287 44 A C 0.285 177.871 177.584 0.003 0.000 1.181 44 A CA -0.374 51.663 52.037 -0.001 0.000 0.831 44 A CB 0.065 19.064 19.000 -0.001 0.000 1.102 44 A HN 0.505 nan 8.150 nan 0.000 0.513 45 K N 3.847 124.255 120.400 0.015 0.000 3.029 45 K HA 0.241 4.561 4.320 0.000 0.000 0.169 45 K C -2.931 173.691 176.600 0.037 0.000 1.090 45 K CA -1.464 54.834 56.287 0.019 0.000 0.883 45 K CB 1.562 34.069 32.500 0.012 0.000 1.080 45 K HN 0.553 nan 8.250 nan 0.000 0.613 46 P HA -0.002 nan 4.420 nan 0.000 0.265 46 P C -0.390 176.949 177.300 0.064 0.000 1.193 46 P CA -0.053 63.084 63.100 0.061 0.000 0.765 46 P CB 1.125 32.850 31.700 0.042 0.000 0.823 47 V N 3.837 123.813 119.914 0.104 0.000 2.569 47 V HA 0.229 4.349 4.120 0.000 0.000 0.301 47 V C -0.057 176.122 176.094 0.142 0.000 1.044 47 V CA -0.739 61.607 62.300 0.077 0.000 0.874 47 V CB 1.671 33.500 31.823 0.011 0.000 1.002 47 V HN 0.483 nan 8.190 nan 0.000 0.424 48 N N 2.807 121.566 118.700 0.099 0.000 2.422 48 N HA 0.542 5.282 4.740 0.000 0.000 0.264 48 N C -0.562 175.010 175.510 0.103 0.000 1.063 48 N CA 0.032 53.159 53.050 0.128 0.000 0.959 48 N CB 1.808 40.338 38.487 0.072 0.000 1.087 48 N HN 0.787 nan 8.380 nan 0.000 0.483 52 L N 1.671 122.966 121.223 0.120 0.000 2.399 52 L HA 0.597 4.937 4.340 0.000 0.000 0.265 52 L C -0.057 176.869 176.870 0.094 0.000 1.089 52 L CA -0.455 54.409 54.840 0.041 0.000 0.802 52 L CB 1.611 43.620 42.059 -0.083 0.000 1.180 52 L HN -0.105 nan 8.230 nan 0.000 0.454 53 T N 1.700 116.240 114.554 -0.023 0.000 2.801 53 T HA 0.444 4.795 4.350 0.000 0.000 0.306 53 T C -0.494 174.200 174.700 -0.010 0.000 1.020 53 T CA -0.267 61.861 62.100 0.048 0.000 0.948 53 T CB -0.073 68.799 68.868 0.006 0.000 0.962 53 T HN 0.076 nan 8.240 nan 0.000 0.465 54 F N 2.446 122.400 119.950 0.007 0.000 2.410 54 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 54 F C 1.723 177.528 175.800 0.009 0.000 1.106 54 F CA -0.985 57.026 58.000 0.017 0.000 1.163 54 F CB 1.017 40.035 39.000 0.030 0.000 1.129 54 F HN 0.437 nan 8.300 nan 0.000 0.516 55 K N 1.540 122.021 120.400 0.136 0.000 2.034 55 K HA -0.222 4.098 4.320 0.000 0.000 0.214 55 K C 0.172 176.832 176.600 0.100 0.000 1.051 55 K CA 2.028 58.361 56.287 0.077 0.000 0.931 55 K CB -0.244 32.282 32.500 0.044 0.000 0.715 55 K HN 0.799 nan 8.250 nan 0.000 0.446 56 N N -2.467 116.319 118.700 0.144 0.000 2.853 56 N HA 0.173 4.913 4.740 0.000 0.000 0.258 56 N C -2.842 172.741 175.510 0.122 0.000 1.444 56 N CA -1.653 51.459 53.050 0.103 0.000 0.837 56 N CB 1.293 39.819 38.487 0.065 0.000 1.489 56 N HN -0.367 nan 8.380 nan 0.000 0.529 57 P HA 0.129 nan 4.420 nan 0.000 0.245 57 P C -0.533 176.786 177.300 0.032 0.000 1.212 57 P CA 0.240 63.340 63.100 0.001 0.000 0.774 57 P CB 0.195 31.883 31.700 -0.020 0.000 0.999 58 L N 0.258 121.537 121.223 0.093 0.000 2.272 58 L HA 0.709 5.049 4.340 0.000 0.000 0.289 58 L C 0.184 177.221 176.870 0.277 0.000 1.032 58 L CA -0.406 54.519 54.840 0.141 0.000 0.810 58 L CB 0.706 42.819 42.059 0.090 0.000 1.205 58 L HN -0.099 nan 8.230 nan 0.000 0.422 59 G N 4.711 113.669 108.800 0.263 0.000 2.537 59 G HA2 0.447 4.407 3.960 0.000 0.000 0.308 59 G HA3 0.447 4.407 3.960 0.000 0.000 0.308 59 G C -1.613 173.335 174.900 0.080 0.000 1.237 59 G CA -0.817 44.432 45.100 0.249 0.000 0.968 59 G HN 0.662 nan 8.290 nan 0.000 0.481 60 L N 1.590 122.591 121.223 -0.370 0.000 2.281 60 L HA 0.585 4.925 4.340 0.000 0.000 0.285 60 L C 0.987 177.711 176.870 -0.243 0.000 1.074 60 L CA -0.665 53.770 54.840 -0.675 0.000 0.817 60 L CB 0.855 42.167 42.059 -1.245 0.000 1.168 60 L HN 0.671 nan 8.230 nan 0.000 0.434 61 A N 4.417 127.185 122.820 -0.086 0.000 2.386 61 A HA 0.551 4.871 4.320 0.000 0.000 0.246 61 A C 0.374 177.969 177.584 0.018 0.000 1.089 61 A CA 0.170 52.235 52.037 0.047 0.000 0.790 61 A CB 0.408 19.515 19.000 0.178 0.000 1.042 61 A HN 0.913 nan 8.150 nan 0.000 0.497 62 A N -0.698 122.170 122.820 0.081 0.000 2.366 62 A HA 0.541 4.861 4.320 0.000 0.000 0.249 62 A C 1.456 179.139 177.584 0.166 0.000 1.084 62 A CA 0.614 52.689 52.037 0.064 0.000 0.794 62 A CB -0.325 18.712 19.000 0.062 0.000 1.034 62 A HN 2.708 nan 8.150 nan 0.000 0.491 63 G N -0.781 108.089 108.800 0.118 0.000 2.195 63 G HA2 -0.157 3.803 3.960 0.000 0.000 0.224 63 G HA3 -0.157 3.803 3.960 0.000 0.000 0.224 63 G C 0.606 175.608 174.900 0.170 0.000 0.990 63 G CA 0.682 45.915 45.100 0.221 0.000 0.639 63 G HN 1.322 nan 8.290 nan 0.000 0.514 64 L N 0.840 121.997 121.223 -0.111 0.000 2.265 64 L HA 0.517 4.857 4.340 0.000 0.000 0.195 64 L C 0.717 177.506 176.870 -0.135 0.000 1.083 64 L CA 1.945 56.612 54.840 -0.290 0.000 0.798 64 L CB 0.137 41.907 42.059 -0.480 0.000 0.989 64 L HN 0.082 nan 8.230 nan 0.000 0.472 65 D N -0.267 120.146 120.400 0.022 0.000 2.557 65 D HA 0.118 4.758 4.640 0.000 0.000 0.236 65 D C 0.874 177.200 176.300 0.043 0.000 1.154 65 D CA 0.044 54.154 54.000 0.182 0.000 0.985 65 D CB 0.501 41.440 40.800 0.232 0.000 1.010 65 D HN 0.188 nan 8.370 nan 0.000 0.516 66 K N 0.240 120.640 120.400 0.001 0.000 2.209 66 K HA -0.055 4.265 4.320 0.000 0.000 0.204 66 K C 0.464 177.052 176.600 -0.020 0.000 1.048 66 K CA 0.882 57.159 56.287 -0.017 0.000 0.940 66 K CB 0.499 32.986 32.500 -0.021 0.000 0.729 66 K HN 0.265 nan 8.250 nan 0.000 0.451 67 D N -0.658 119.749 120.400 0.012 0.000 2.431 67 D HA 0.078 4.718 4.640 0.000 0.000 0.213 67 D C 0.399 176.692 176.300 -0.011 0.000 1.130 67 D CA 0.254 54.251 54.000 -0.005 0.000 0.834 67 D CB 1.004 41.809 40.800 0.009 0.000 0.985 67 D HN 0.269 nan 8.370 nan 0.000 0.504 68 G N 2.288 111.088 108.800 -0.000 0.000 2.295 68 G HA2 -0.330 3.630 3.960 0.000 0.000 0.287 68 G HA3 -0.330 3.630 3.960 0.000 0.000 0.287 68 G C 0.699 175.581 174.900 -0.030 0.000 1.055 68 G CA 0.308 45.388 45.100 -0.033 0.000 0.922 68 G HN 0.341 nan 8.290 nan 0.000 0.503 69 E N -1.451 118.763 120.200 0.022 0.000 2.318 69 E HA 0.109 4.459 4.350 0.000 0.000 0.193 69 E C 1.465 178.007 176.600 -0.096 0.000 0.998 69 E CA 0.944 57.338 56.400 -0.011 0.000 0.859 69 E CB 0.251 29.986 29.700 0.059 0.000 0.812 69 E HN 0.517 nan 8.360 nan 0.000 0.492 70 C N 0.675 119.882 119.300 -0.155 0.000 2.741 70 C HA 0.368 4.828 4.460 0.000 0.000 0.267 70 C C 1.791 176.648 174.990 -0.220 0.000 1.549 70 C CA -0.750 58.107 59.018 -0.267 0.000 1.772 70 C CB -1.100 26.293 27.740 -0.578 0.000 2.962 70 C HN 0.399 nan 8.230 nan 0.000 0.514 71 I N 1.404 121.866 120.570 -0.180 0.000 2.151 71 I HA -0.243 3.927 4.170 0.000 0.000 0.243 71 I C 2.098 178.076 176.117 -0.232 0.000 1.080 71 I CA 1.727 62.887 61.300 -0.233 0.000 1.339 71 I CB -0.147 37.747 38.000 -0.177 0.000 1.039 71 I HN 0.410 nan 8.210 nan 0.000 0.409 72 D N 0.884 121.218 120.400 -0.110 0.000 2.144 72 D HA -0.098 4.542 4.640 0.000 0.000 0.200 72 D C 2.255 178.536 176.300 -0.032 0.000 0.978 72 D CA 1.512 55.500 54.000 -0.021 0.000 0.833 72 D CB -0.117 40.705 40.800 0.037 0.000 0.961 72 D HN 0.367 nan 8.370 nan 0.000 0.470 73 A N 1.048 123.823 122.820 -0.074 0.000 1.855 73 A HA -0.105 4.215 4.320 0.000 0.000 0.215 73 A C 2.426 179.982 177.584 -0.046 0.000 1.191 73 A CA 0.854 52.854 52.037 -0.061 0.000 0.613 73 A CB -0.871 18.061 19.000 -0.113 0.000 0.829 73 A HN 0.162 nan 8.150 nan 0.000 0.442 74 L N -0.521 120.641 121.223 -0.101 0.000 2.042 74 L HA -0.158 4.182 4.340 0.000 0.000 0.210 74 L C 2.811 179.700 176.870 0.031 0.000 1.076 74 L CA 1.155 55.969 54.840 -0.042 0.000 0.749 74 L CB -0.805 41.145 42.059 -0.182 0.000 0.893 74 L HN 0.506 nan 8.230 nan 0.000 0.432 75 G N -0.318 108.409 108.800 -0.122 0.000 2.422 75 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 75 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 75 G C 0.965 175.957 174.900 0.153 0.000 1.146 75 G CA 0.573 45.657 45.100 -0.027 0.000 0.769 75 G HN 0.452 nan 8.290 nan 0.000 0.547 79 F N 1.960 121.914 119.950 0.006 0.000 2.635 79 F HA 0.326 4.853 4.527 0.000 0.000 0.379 79 F C 1.876 177.776 175.800 0.167 0.000 1.094 79 F CA 1.109 59.131 58.000 0.037 0.000 1.300 79 F CB 1.134 40.110 39.000 -0.039 0.000 1.035 79 F HN 0.047 nan 8.300 nan 0.000 0.581 80 G N 1.035 110.047 108.800 0.355 0.000 2.623 80 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 80 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 80 G C 0.015 175.159 174.900 0.406 0.000 1.138 80 G CA 0.691 45.977 45.100 0.310 0.000 0.794 80 G HN 0.678 nan 8.290 nan 0.000 0.535 81 S N -1.251 114.732 115.700 0.472 0.000 2.565 81 S HA 0.719 5.189 4.470 0.000 0.000 0.269 81 S C -1.394 173.360 174.600 0.257 0.000 1.153 81 S CA -0.910 57.568 58.200 0.464 0.000 0.835 81 S CB 1.992 65.550 63.200 0.597 0.000 1.122 81 S HN 0.070 nan 8.310 nan 0.000 0.462 82 I N 0.892 121.546 120.570 0.140 0.000 2.534 82 I HA 0.433 4.603 4.170 0.000 0.000 0.288 82 I C -0.756 175.303 176.117 -0.096 0.000 1.077 82 I CA -0.299 60.911 61.300 -0.150 0.000 1.051 82 I CB 2.236 39.999 38.000 -0.396 0.000 1.234 82 I HN 0.804 nan 8.210 nan 0.000 0.425 83 E N 7.399 127.532 120.200 -0.112 0.000 2.073 83 E HA 0.454 4.804 4.350 0.000 0.000 0.269 83 E C -0.783 175.748 176.600 -0.116 0.000 0.917 83 E CA -0.617 55.726 56.400 -0.096 0.000 0.757 83 E CB 1.180 30.889 29.700 0.014 0.000 1.111 83 E HN 0.545 nan 8.360 nan 0.000 0.410 84 I N 1.078 121.570 120.570 -0.130 0.000 2.677 84 I HA 0.883 5.053 4.170 0.000 0.000 0.305 84 I C 0.568 176.631 176.117 -0.091 0.000 0.988 84 I CA -0.247 60.992 61.300 -0.102 0.000 1.260 84 I CB 1.449 39.388 38.000 -0.101 0.000 1.410 84 I HN 0.685 nan 8.210 nan 0.000 0.523 85 G N 2.819 111.575 108.800 -0.073 0.000 2.373 85 G HA2 -0.086 3.874 3.960 0.000 0.000 0.634 85 G HA3 -0.086 3.874 3.960 0.000 0.000 0.634 85 G C -0.492 174.373 174.900 -0.059 0.000 1.267 85 G CA -0.594 44.451 45.100 -0.092 0.000 1.008 85 G HN 0.827 nan 8.290 nan 0.000 0.497 86 T N -0.080 114.418 114.554 -0.094 0.000 2.916 86 T HA 0.454 4.804 4.350 0.000 0.000 0.303 86 T C 0.227 174.749 174.700 -0.296 0.000 1.025 86 T CA 0.656 62.588 62.100 -0.280 0.000 1.142 86 T CB 1.341 69.818 68.868 -0.652 0.000 0.947 86 T HN 1.439 nan 8.240 nan 0.000 0.544 87 V N 4.484 124.230 119.914 -0.281 0.000 2.628 87 V HA 0.753 4.873 4.120 0.000 0.000 0.306 87 V C 0.142 176.079 176.094 -0.263 0.000 1.045 87 V CA -0.496 61.674 62.300 -0.216 0.000 0.905 87 V CB 2.196 33.934 31.823 -0.142 0.000 0.997 87 V HN 1.123 nan 8.190 nan 0.000 0.436 88 T N 3.520 117.950 114.554 -0.207 0.000 2.949 88 T HA 0.568 4.918 4.350 0.000 0.000 0.287 88 T C -2.192 172.428 174.700 -0.133 0.000 1.034 88 T CA -1.914 60.069 62.100 -0.196 0.000 1.018 88 T CB 1.598 70.383 68.868 -0.138 0.000 1.135 88 T HN 0.402 nan 8.240 nan 0.000 0.532 89 P HA -0.034 nan 4.420 nan 0.000 0.215 89 P C 0.335 177.598 177.300 -0.061 0.000 1.157 89 P CA 1.204 64.253 63.100 -0.086 0.000 0.874 89 P CB 0.171 31.822 31.700 -0.082 0.000 0.790 90 R N -1.664 118.803 120.500 -0.054 0.000 2.778 90 R HA 0.453 4.793 4.340 0.000 0.000 0.277 90 R C -2.577 173.704 176.300 -0.033 0.000 0.977 90 R CA -2.551 53.527 56.100 -0.037 0.000 0.950 90 R CB 0.758 31.041 30.300 -0.027 0.000 1.165 90 R HN -0.116 nan 8.270 nan 0.000 0.474 91 P HA -0.011 nan 4.420 nan 0.000 0.269 91 P C -1.329 175.966 177.300 -0.007 0.000 1.215 91 P CA -0.043 63.046 63.100 -0.018 0.000 0.780 91 P CB 0.648 32.339 31.700 -0.015 0.000 0.898 92 Q N 2.294 122.095 119.800 0.002 0.000 2.435 92 Q HA 0.423 4.763 4.340 0.000 0.000 0.282 92 Q C -2.620 173.390 176.000 0.017 0.000 1.020 92 Q CA -1.730 54.080 55.803 0.013 0.000 0.820 92 Q CB 1.494 30.247 28.738 0.025 0.000 1.436 92 Q HN 0.115 nan 8.270 nan 0.000 0.395 93 P HA 0.010 nan 4.420 nan 0.000 0.224 93 P C 0.566 177.873 177.300 0.012 0.000 1.157 93 P CA 1.754 64.860 63.100 0.010 0.000 0.799 93 P CB 0.276 31.978 31.700 0.004 0.000 0.809 94 G N 0.367 109.178 108.800 0.018 0.000 2.660 94 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 94 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 94 G C -0.763 174.133 174.900 -0.006 0.000 1.345 94 G CA -0.412 44.695 45.100 0.011 0.000 0.877 94 G HN 0.402 nan 8.290 nan 0.000 0.549 95 N N 0.579 119.268 118.700 -0.017 0.000 2.381 95 N HA 0.408 5.148 4.740 0.000 0.000 0.254 95 N C -0.297 175.206 175.510 -0.013 0.000 1.264 95 N CA -0.409 52.631 53.050 -0.016 0.000 0.942 95 N CB 0.439 38.915 38.487 -0.019 0.000 1.190 95 N HN 0.601 nan 8.380 nan 0.000 0.495 96 D N 0.850 121.247 120.400 -0.005 0.000 2.382 96 D HA 0.081 4.721 4.640 0.000 0.000 0.240 96 D C -0.088 176.207 176.300 -0.008 0.000 1.146 96 D CA 0.410 54.407 54.000 -0.004 0.000 0.897 96 D CB 0.753 41.555 40.800 0.003 0.000 1.197 96 D HN 0.284 nan 8.370 nan 0.000 0.432 97 K N 1.590 121.978 120.400 -0.019 0.000 2.087 97 K HA 0.383 4.703 4.320 0.000 0.000 0.255 97 K C -1.907 174.685 176.600 -0.013 0.000 0.988 97 K CA -1.350 54.911 56.287 -0.042 0.000 0.915 97 K CB 0.410 32.876 32.500 -0.057 0.000 1.043 97 K HN 0.329 nan 8.250 nan 0.000 0.457 98 P HA 0.146 nan 4.420 nan 0.000 0.275 98 P C -0.781 176.416 177.300 -0.172 0.000 1.228 98 P CA -0.342 62.663 63.100 -0.159 0.000 0.786 98 P CB 0.829 32.424 31.700 -0.176 0.000 0.927 99 R N 0.332 120.624 120.500 -0.347 0.000 2.539 99 R HA 0.446 4.786 4.340 0.000 0.000 0.342 99 R C -0.166 175.943 176.300 -0.317 0.000 0.941 99 R CA -0.475 55.511 56.100 -0.191 0.000 1.146 99 R CB 0.014 30.258 30.300 -0.094 0.000 1.541 99 R HN 0.256 nan 8.270 nan 0.000 0.525 100 L N 0.960 121.747 121.223 -0.727 0.000 2.438 100 L HA 0.633 4.973 4.340 0.000 0.000 0.270 100 L C -1.818 174.542 176.870 -0.849 0.000 0.972 100 L CA -0.917 53.606 54.840 -0.527 0.000 0.831 100 L CB 1.548 43.420 42.059 -0.312 0.000 1.273 100 L HN 0.010 nan 8.230 nan 0.000 0.405 101 F N 3.057 122.969 119.950 -0.064 0.000 2.578 101 F HA 0.662 5.189 4.527 0.000 0.000 0.311 101 F C 0.138 175.903 175.800 -0.058 0.000 1.094 101 F CA -0.772 57.191 58.000 -0.063 0.000 0.923 101 F CB 1.808 40.781 39.000 -0.045 0.000 1.230 101 F HN 0.267 nan 8.300 nan 0.000 0.450 102 R N 1.575 122.126 120.500 0.085 0.000 2.536 102 R HA 0.732 5.072 4.340 0.000 0.000 0.279 102 R C -1.368 174.997 176.300 0.107 0.000 1.001 102 R CA -0.984 55.143 56.100 0.045 0.000 1.027 102 R CB 1.217 31.413 30.300 -0.172 0.000 1.096 102 R HN 0.476 nan 8.270 nan 0.000 0.502 103 L N 2.478 123.799 121.223 0.164 0.000 2.502 103 L HA 0.167 4.507 4.340 0.000 0.000 0.249 103 L C 0.844 177.789 176.870 0.125 0.000 1.446 103 L CA 0.012 54.914 54.840 0.104 0.000 0.887 103 L CB 1.603 43.698 42.059 0.059 0.000 1.126 103 L HN 0.518 nan 8.230 nan 0.000 0.509 104 V N -0.558 119.465 119.914 0.182 0.000 2.282 104 V HA -0.295 3.825 4.120 0.000 0.000 0.249 104 V C 1.772 177.932 176.094 0.110 0.000 1.057 104 V CA 2.077 64.541 62.300 0.272 0.000 1.032 104 V CB -0.289 31.709 31.823 0.292 0.000 0.645 104 V HN 0.653 nan 8.190 nan 0.000 0.447 105 D N 0.438 120.876 120.400 0.063 0.000 2.178 105 D HA -0.065 4.575 4.640 0.000 0.000 0.202 105 D C 1.973 178.255 176.300 -0.029 0.000 0.974 105 D CA 1.651 55.664 54.000 0.022 0.000 0.841 105 D CB -0.090 40.723 40.800 0.022 0.000 0.953 105 D HN 0.530 nan 8.370 nan 0.000 0.478 106 A N 0.243 123.033 122.820 -0.050 0.000 2.275 106 A HA 0.022 4.342 4.320 0.000 0.000 0.212 106 A C 0.526 177.992 177.584 -0.197 0.000 1.201 106 A CA -0.017 51.969 52.037 -0.085 0.000 0.843 106 A CB -0.111 18.859 19.000 -0.050 0.000 0.873 106 A HN 0.118 nan 8.150 nan 0.000 0.492 107 E N -0.888 119.099 120.200 -0.355 0.000 2.269 107 E HA -0.195 4.155 4.350 0.000 0.000 0.223 107 E C 0.509 176.638 176.600 -0.784 0.000 1.244 107 E CA 0.400 56.215 56.400 -0.976 0.000 0.713 107 E CB -1.778 27.499 29.700 -0.704 0.000 1.178 107 E HN 0.727 nan 8.360 nan 0.000 0.370 108 G N -0.294 108.328 108.800 -0.296 0.000 2.818 108 G HA2 0.801 4.761 3.960 0.000 0.000 0.286 108 G HA3 0.801 4.761 3.960 0.000 0.000 0.286 108 G C -0.707 174.328 174.900 0.226 0.000 1.364 108 G CA -0.822 44.285 45.100 0.011 0.000 0.938 108 G HN 0.040 nan 8.290 nan 0.000 0.490 109 L N -0.760 120.561 121.223 0.163 0.000 2.409 109 L HA 0.643 4.983 4.340 0.000 0.000 0.255 109 L C -0.979 175.935 176.870 0.074 0.000 1.027 109 L CA -0.844 54.075 54.840 0.132 0.000 0.834 109 L CB 2.703 44.813 42.059 0.085 0.000 1.426 109 L HN 0.307 nan 8.230 nan 0.000 0.411 110 I N 1.602 122.235 120.570 0.105 0.000 2.619 110 I HA 0.393 4.563 4.170 0.000 0.000 0.292 110 I C -1.287 174.924 176.117 0.158 0.000 1.100 110 I CA -0.430 60.933 61.300 0.106 0.000 1.043 110 I CB 2.345 40.404 38.000 0.098 0.000 1.239 110 I HN 0.777 nan 8.210 nan 0.000 0.420 111 N N 5.172 123.919 118.700 0.077 0.000 2.396 111 N HA 0.766 5.506 4.740 0.000 0.000 0.275 111 N C -1.304 174.221 175.510 0.025 0.000 1.218 111 N CA -1.001 52.077 53.050 0.046 0.000 0.812 111 N CB 1.878 40.332 38.487 -0.054 0.000 1.592 111 N HN 0.622 nan 8.380 nan 0.000 0.480 115 F N 1.153 121.088 119.950 -0.025 0.000 2.905 115 F HA -0.157 4.370 4.527 0.000 0.000 0.291 115 F C 0.653 176.434 175.800 -0.032 0.000 1.002 115 F CA 0.126 58.109 58.000 -0.028 0.000 0.978 115 F CB -2.483 36.499 39.000 -0.029 0.000 1.036 115 F HN 0.614 nan 8.300 nan 0.000 0.820 116 N N 2.391 121.173 118.700 0.137 0.000 2.405 116 N HA 0.282 5.022 4.740 0.000 0.000 0.260 116 N C -0.016 175.516 175.510 0.037 0.000 1.152 116 N CA 0.052 53.138 53.050 0.060 0.000 0.948 116 N CB 1.137 39.637 38.487 0.022 0.000 1.111 116 N HN 0.653 nan 8.380 nan 0.000 0.485 117 N N 1.687 120.399 118.700 0.021 0.000 2.708 117 N HA 0.135 4.875 4.740 0.000 0.000 0.257 117 N C -0.581 174.922 175.510 -0.012 0.000 1.373 117 N CA -0.701 52.346 53.050 -0.006 0.000 0.843 117 N CB 0.700 39.166 38.487 -0.036 0.000 1.503 117 N HN 0.094 nan 8.380 nan 0.000 0.504 118 L N 0.302 121.514 121.223 -0.019 0.000 2.612 118 L HA 0.364 4.704 4.340 0.000 0.000 0.230 118 L C 1.197 178.048 176.870 -0.032 0.000 1.140 118 L CA 0.904 55.732 54.840 -0.020 0.000 0.896 118 L CB -1.461 40.589 42.059 -0.016 0.000 1.065 118 L HN 1.012 nan 8.230 nan 0.000 0.447 119 G N -1.395 107.378 108.800 -0.044 0.000 2.663 119 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 119 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 119 G C 0.475 175.337 174.900 -0.065 0.000 1.246 119 G CA -0.383 44.684 45.100 -0.054 0.000 0.795 119 G HN -0.136 nan 8.290 nan 0.000 0.627 120 V N 0.262 120.135 119.914 -0.070 0.000 2.453 120 V HA -0.041 4.079 4.120 0.000 0.000 0.247 120 V C 2.362 178.415 176.094 -0.070 0.000 1.048 120 V CA 2.895 65.152 62.300 -0.072 0.000 1.049 120 V CB -0.500 31.284 31.823 -0.066 0.000 0.672 120 V HN 0.758 nan 8.190 nan 0.000 0.457 121 D N 0.185 120.550 120.400 -0.059 0.000 2.123 121 D HA -0.211 4.429 4.640 0.000 0.000 0.196 121 D C 1.949 178.201 176.300 -0.079 0.000 0.992 121 D CA 1.971 55.933 54.000 -0.062 0.000 0.833 121 D CB -0.365 40.408 40.800 -0.045 0.000 0.954 121 D HN 0.597 nan 8.370 nan 0.000 0.455 122 N N 0.808 119.468 118.700 -0.066 0.000 2.120 122 N HA -0.142 4.598 4.740 0.000 0.000 0.188 122 N C 1.980 177.440 175.510 -0.083 0.000 1.024 122 N CA 0.664 53.675 53.050 -0.065 0.000 0.852 122 N CB -0.300 38.159 38.487 -0.048 0.000 1.003 122 N HN 0.138 nan 8.380 nan 0.000 0.424 123 L N -0.225 120.947 121.223 -0.086 0.000 2.046 123 L HA -0.094 4.246 4.340 0.000 0.000 0.208 123 L C 1.852 178.638 176.870 -0.141 0.000 1.077 123 L CA 1.028 55.810 54.840 -0.097 0.000 0.747 123 L CB -0.275 41.730 42.059 -0.090 0.000 0.896 123 L HN 0.055 nan 8.230 nan 0.000 0.432 124 V N 0.102 119.913 119.914 -0.172 0.000 2.343 124 V HA -0.242 3.878 4.120 0.000 0.000 0.247 124 V C 2.632 178.525 176.094 -0.336 0.000 1.051 124 V CA 1.806 63.925 62.300 -0.301 0.000 1.036 124 V CB -0.666 30.967 31.823 -0.316 0.000 0.654 124 V HN 0.483 nan 8.190 nan 0.000 0.451 125 E N 0.329 120.397 120.200 -0.220 0.000 2.077 125 E HA -0.186 4.164 4.350 0.000 0.000 0.193 125 E C 2.040 178.545 176.600 -0.158 0.000 0.989 125 E CA 1.377 57.670 56.400 -0.179 0.000 0.800 125 E CB -0.577 29.054 29.700 -0.115 0.000 0.746 125 E HN 0.735 nan 8.360 nan 0.000 0.452 126 N N 0.084 118.702 118.700 -0.136 0.000 2.120 126 N HA -0.124 4.616 4.740 0.000 0.000 0.188 126 N C 1.942 177.370 175.510 -0.137 0.000 1.024 126 N CA 1.082 54.063 53.050 -0.115 0.000 0.852 126 N CB 0.071 38.504 38.487 -0.089 0.000 1.003 126 N HN -0.071 nan 8.380 nan 0.000 0.424 127 V N 1.700 121.517 119.914 -0.162 0.000 2.407 127 V HA -0.232 3.888 4.120 0.000 0.000 0.248 127 V C 1.934 177.937 176.094 -0.152 0.000 1.055 127 V CA 1.604 63.814 62.300 -0.150 0.000 1.049 127 V CB -0.378 31.352 31.823 -0.156 0.000 0.662 127 V HN 0.289 nan 8.190 nan 0.000 0.455 128 K N 0.010 120.284 120.400 -0.210 0.000 2.211 128 K HA -0.175 4.145 4.320 0.000 0.000 0.204 128 K C 1.887 178.407 176.600 -0.133 0.000 1.047 128 K CA 1.243 57.442 56.287 -0.147 0.000 0.935 128 K CB -0.151 32.248 32.500 -0.168 0.000 0.728 128 K HN 0.442 nan 8.250 nan 0.000 0.452 129 K N 0.116 120.419 120.400 -0.163 0.000 2.404 129 K HA 0.140 4.460 4.320 0.000 0.000 0.194 129 K C 0.228 176.612 176.600 -0.359 0.000 1.023 129 K CA -0.192 55.972 56.287 -0.206 0.000 1.094 129 K CB 0.786 33.206 32.500 -0.134 0.000 0.841 129 K HN 0.047 nan 8.250 nan 0.000 0.523 130 A N 0.801 123.444 122.820 -0.295 0.000 2.316 130 A HA 0.232 4.552 4.320 0.000 0.000 0.284 130 A C -0.131 177.240 177.584 -0.354 0.000 1.115 130 A CA -0.447 51.425 52.037 -0.276 0.000 0.812 130 A CB 0.233 19.171 19.000 -0.105 0.000 1.064 130 A HN 0.272 nan 8.150 nan 0.000 0.489 131 H N 0.607 119.710 119.070 0.054 0.000 2.674 131 H HA 0.074 4.630 4.556 0.000 0.000 0.274 131 H C -0.724 174.658 175.328 0.091 0.000 1.121 131 H CA -0.287 55.792 56.048 0.052 0.000 1.132 131 H CB -0.176 29.603 29.762 0.030 0.000 1.606 131 H HN 0.700 nan 8.280 nan 0.000 0.558 132 Y N 4.524 124.851 120.300 0.045 0.000 2.810 132 Y HA -0.108 4.442 4.550 -0.000 0.000 0.332 132 Y C 1.298 177.208 175.900 0.017 0.000 1.243 132 Y CA -0.295 57.820 58.100 0.024 0.000 1.537 132 Y CB 0.673 39.128 38.460 -0.008 0.000 1.265 132 Y HN 0.180 nan 8.280 nan 0.000 0.572 133 D N 2.606 122.759 120.400 -0.413 0.000 2.349 133 D HA 0.121 4.761 4.640 0.000 0.000 0.214 133 D C 0.938 176.840 176.300 -0.664 0.000 1.063 133 D CA 0.478 54.231 54.000 -0.412 0.000 0.847 133 D CB -0.285 40.396 40.800 -0.199 0.000 0.933 133 D HN 0.616 nan 8.370 nan 0.000 0.513 134 G N 0.318 108.215 108.800 -1.505 0.000 2.510 134 G HA2 0.409 4.369 3.960 0.000 0.000 0.280 134 G HA3 0.409 4.369 3.960 0.000 0.000 0.280 134 G C -0.415 174.145 174.900 -0.567 0.000 1.386 134 G CA -0.542 43.978 45.100 -0.967 0.000 1.047 134 G HN 0.053 nan 8.290 nan 0.000 0.527 135 V N 0.886 120.684 119.914 -0.193 0.000 2.498 135 V HA 0.267 4.387 4.120 0.000 0.000 0.279 135 V C 0.078 176.244 176.094 0.120 0.000 1.048 135 V CA -0.596 61.610 62.300 -0.156 0.000 0.967 135 V CB 1.341 32.846 31.823 -0.530 0.000 0.988 135 V HN 0.462 nan 8.190 nan 0.000 0.473 136 L N 5.225 126.469 121.223 0.035 0.000 2.280 136 L HA 0.709 5.049 4.340 0.000 0.000 0.287 136 L C 0.343 177.056 176.870 -0.261 0.000 1.023 136 L CA 0.135 54.975 54.840 0.001 0.000 0.819 136 L CB 0.878 42.951 42.059 0.023 0.000 1.212 136 L HN 0.753 nan 8.230 nan 0.000 0.420 137 G N 5.874 114.412 108.800 -0.437 0.000 2.371 137 G HA2 0.615 4.575 3.960 0.000 0.000 0.326 137 G HA3 0.615 4.575 3.960 0.000 0.000 0.326 137 G C -0.778 173.812 174.900 -0.518 0.000 1.127 137 G CA -0.492 43.960 45.100 -1.080 0.000 0.885 137 G HN 0.618 nan 8.290 nan 0.000 0.477 138 I N 2.383 122.689 120.570 -0.441 0.000 2.420 138 I HA 0.168 4.338 4.170 0.000 0.000 0.282 138 I C -0.401 175.625 176.117 -0.152 0.000 1.019 138 I CA -0.861 60.306 61.300 -0.223 0.000 1.130 138 I CB 1.611 39.516 38.000 -0.157 0.000 1.262 138 I HN 0.343 nan 8.210 nan 0.000 0.454 139 N N 8.454 127.086 118.700 -0.113 0.000 2.422 139 N HA 0.414 5.154 4.740 0.000 0.000 0.264 139 N C -0.841 174.610 175.510 -0.097 0.000 1.063 139 N CA -0.153 52.860 53.050 -0.062 0.000 0.959 139 N CB 1.041 39.505 38.487 -0.038 0.000 1.087 139 N HN 0.584 nan 8.380 nan 0.000 0.483 140 I N -0.141 120.396 120.570 -0.055 0.000 2.740 140 I HA 0.887 5.057 4.170 0.000 0.000 0.303 140 I C 0.309 176.348 176.117 -0.129 0.000 1.044 140 I CA -0.924 60.310 61.300 -0.110 0.000 1.064 140 I CB 2.179 40.160 38.000 -0.030 0.000 1.249 140 I HN 0.408 nan 8.210 nan 0.000 0.433 141 G N 2.845 111.408 108.800 -0.396 0.000 2.788 141 G HA2 0.400 4.360 3.960 0.000 0.000 0.293 141 G HA3 0.400 4.360 3.960 0.000 0.000 0.293 141 G C -1.944 172.582 174.900 -0.624 0.000 1.392 141 G CA -0.948 43.855 45.100 -0.496 0.000 0.810 141 G HN 0.807 nan 8.290 nan 0.000 0.508 142 K N 0.136 120.326 120.400 -0.351 0.000 2.172 142 K HA 0.279 4.599 4.320 0.000 0.000 0.276 142 K C -0.073 176.520 176.600 -0.012 0.000 1.013 142 K CA -0.406 55.744 56.287 -0.228 0.000 0.913 142 K CB 0.585 33.051 32.500 -0.056 0.000 1.055 142 K HN 0.473 nan 8.250 nan 0.000 0.461 143 N N 2.409 121.080 118.700 -0.048 0.000 2.479 143 N HA -0.050 4.690 4.740 0.000 0.000 0.257 143 N C 0.804 176.338 175.510 0.040 0.000 1.232 143 N CA 0.086 53.141 53.050 0.009 0.000 0.920 143 N CB 0.960 39.435 38.487 -0.019 0.000 1.105 143 N HN 0.538 nan 8.380 nan 0.000 0.444 144 K N 1.087 121.519 120.400 0.053 0.000 2.032 144 K HA -0.206 4.114 4.320 0.000 0.000 0.209 144 K C 0.192 176.803 176.600 0.019 0.000 1.048 144 K CA 1.566 57.874 56.287 0.034 0.000 0.927 144 K CB 0.081 32.594 32.500 0.020 0.000 0.712 144 K HN 0.558 nan 8.250 nan 0.000 0.441 145 D N 0.517 120.925 120.400 0.013 0.000 2.350 145 D HA -0.049 4.591 4.640 0.000 0.000 0.216 145 D C 0.004 176.309 176.300 0.008 0.000 0.968 145 D CA 0.669 54.674 54.000 0.008 0.000 0.894 145 D CB -0.089 40.713 40.800 0.004 0.000 0.909 145 D HN 0.166 nan 8.370 nan 0.000 0.520 146 T N 2.651 117.210 114.554 0.008 0.000 2.814 146 T HA 0.233 4.583 4.350 0.000 0.000 0.297 146 T C -2.390 172.322 174.700 0.020 0.000 0.956 146 T CA -1.259 60.846 62.100 0.009 0.000 1.123 146 T CB 1.482 70.349 68.868 -0.002 0.000 0.902 146 T HN -0.105 nan 8.240 nan 0.000 0.528 147 P HA 0.054 nan 4.420 nan 0.000 0.267 147 P C 1.120 178.443 177.300 0.039 0.000 1.205 147 P CA -0.208 62.907 63.100 0.027 0.000 0.765 147 P CB 0.585 32.298 31.700 0.023 0.000 0.828 148 V N 3.619 123.559 119.914 0.044 0.000 2.453 148 V HA -0.284 3.836 4.120 0.000 0.000 0.252 148 V C 1.397 177.526 176.094 0.059 0.000 1.068 148 V CA 2.157 64.493 62.300 0.059 0.000 1.070 148 V CB -0.849 31.005 31.823 0.053 0.000 0.664 148 V HN 0.509 nan 8.190 nan 0.000 0.461 149 E N -0.043 120.184 120.200 0.046 0.000 2.409 149 E HA -0.146 4.204 4.350 0.000 0.000 0.198 149 E C 1.819 178.445 176.600 0.044 0.000 1.024 149 E CA 0.880 57.305 56.400 0.041 0.000 0.861 149 E CB -0.133 29.587 29.700 0.033 0.000 0.788 149 E HN 0.774 nan 8.360 nan 0.000 0.521 150 Q N -0.955 118.874 119.800 0.049 0.000 2.159 150 Q HA 0.236 4.576 4.340 0.000 0.000 0.217 150 Q C 1.689 177.733 176.000 0.072 0.000 0.818 150 Q CA 0.181 56.014 55.803 0.050 0.000 1.008 150 Q CB 1.085 29.843 28.738 0.034 0.000 1.148 150 Q HN 0.302 nan 8.270 nan 0.000 0.491 151 G N 3.018 111.880 108.800 0.103 0.000 2.507 151 G HA2 -0.366 3.594 3.960 0.000 0.000 0.221 151 G HA3 -0.366 3.594 3.960 0.000 0.000 0.221 151 G C 1.450 176.516 174.900 0.277 0.000 1.119 151 G CA 1.436 46.640 45.100 0.173 0.000 0.751 151 G HN 0.441 nan 8.290 nan 0.000 0.574 152 K N 0.302 120.837 120.400 0.225 0.000 2.160 152 K HA -0.146 4.174 4.320 0.000 0.000 0.206 152 K C 1.668 178.374 176.600 0.176 0.000 1.047 152 K CA 1.686 58.105 56.287 0.221 0.000 0.930 152 K CB -0.332 32.221 32.500 0.089 0.000 0.720 152 K HN 0.139 nan 8.250 nan 0.000 0.450 153 D N 1.692 122.151 120.400 0.098 0.000 2.104 153 D HA -0.161 4.479 4.640 0.000 0.000 0.194 153 D C 1.605 177.919 176.300 0.023 0.000 0.994 153 D CA 1.344 55.373 54.000 0.050 0.000 0.830 153 D CB -0.371 40.444 40.800 0.026 0.000 0.959 153 D HN 0.297 nan 8.370 nan 0.000 0.452 154 D N -0.272 120.112 120.400 -0.027 0.000 2.144 154 D HA -0.135 4.505 4.640 0.000 0.000 0.199 154 D C 2.115 178.309 176.300 -0.176 0.000 0.984 154 D CA 0.749 54.663 54.000 -0.143 0.000 0.834 154 D CB -0.413 40.228 40.800 -0.265 0.000 0.955 154 D HN 0.369 nan 8.370 nan 0.000 0.465 155 Y N 0.857 121.151 120.300 -0.012 0.000 2.200 155 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 155 Y C 2.507 178.401 175.900 -0.010 0.000 1.137 155 Y CA 0.590 58.681 58.100 -0.016 0.000 1.163 155 Y CB -0.363 38.090 38.460 -0.012 0.000 0.988 155 Y HN -0.063 nan 8.280 nan 0.000 0.518 156 L N -0.586 120.722 121.223 0.142 0.000 2.056 156 L HA -0.210 4.130 4.340 0.000 0.000 0.207 156 L C 2.178 179.072 176.870 0.040 0.000 1.078 156 L CA 1.262 56.148 54.840 0.076 0.000 0.749 156 L CB -0.734 41.358 42.059 0.054 0.000 0.901 156 L HN 0.276 nan 8.230 nan 0.000 0.433 157 I N -0.301 120.281 120.570 0.020 0.000 2.127 157 I HA -0.258 3.912 4.170 0.000 0.000 0.241 157 I C 1.842 177.961 176.117 0.004 0.000 1.075 157 I CA 0.613 61.914 61.300 0.003 0.000 1.334 157 I CB -0.326 37.663 38.000 -0.018 0.000 1.040 157 I HN 0.316 nan 8.210 nan 0.000 0.405 161 K N 1.264 121.714 120.400 0.083 0.000 2.228 161 K HA 0.110 4.430 4.320 0.000 0.000 0.202 161 K C 2.179 178.879 176.600 0.165 0.000 1.051 161 K CA 1.414 57.765 56.287 0.107 0.000 0.960 161 K CB 0.269 32.799 32.500 0.051 0.000 0.743 161 K HN 0.300 nan 8.250 nan 0.000 0.458 162 I N -3.440 117.209 120.570 0.132 0.000 3.854 162 I HA 0.023 4.193 4.170 0.000 0.000 0.312 162 I C 1.882 178.059 176.117 0.099 0.000 1.273 162 I CA 0.023 61.417 61.300 0.157 0.000 1.298 162 I CB -0.248 37.782 38.000 0.050 0.000 1.071 162 I HN -0.095 nan 8.210 nan 0.000 0.428 163 Y N 3.068 123.298 120.300 -0.117 0.000 2.096 163 Y HA -0.378 4.172 4.550 0.000 0.000 0.278 163 Y C 2.661 178.311 175.900 -0.417 0.000 1.192 163 Y CA 2.548 60.486 58.100 -0.270 0.000 1.143 163 Y CB -0.263 37.980 38.460 -0.361 0.000 0.963 163 Y HN 0.321 nan 8.280 nan 0.000 0.505 164 A N -2.034 120.488 122.820 -0.496 0.000 2.209 164 A HA -0.089 4.231 4.320 0.000 0.000 0.212 164 A C 1.100 178.190 177.584 -0.823 0.000 1.158 164 A CA 1.246 52.835 52.037 -0.746 0.000 0.742 164 A CB -0.880 17.596 19.000 -0.873 0.000 0.790 164 A HN 0.682 nan 8.150 nan 0.000 0.472 165 Y N -1.642 118.560 120.300 -0.163 0.000 2.453 165 Y HA 0.539 5.089 4.550 0.000 0.000 0.247 165 Y C 1.130 176.937 175.900 -0.155 0.000 1.124 165 Y CA -0.287 57.734 58.100 -0.131 0.000 1.243 165 Y CB 0.083 38.485 38.460 -0.097 0.000 1.213 165 Y HN 0.235 nan 8.280 nan 0.000 0.523 166 A N 0.446 123.203 122.820 -0.106 0.000 2.310 166 A HA 0.600 4.920 4.320 0.000 0.000 0.299 166 A C 1.531 179.005 177.584 -0.184 0.000 1.147 166 A CA 0.233 52.177 52.037 -0.155 0.000 0.818 166 A CB 0.501 19.391 19.000 -0.184 0.000 1.096 166 A HN 0.432 nan 8.150 nan 0.000 0.495 167 G N 0.290 108.992 108.800 -0.163 0.000 2.395 167 G HA2 0.295 4.255 3.960 0.000 0.000 0.214 167 G HA3 0.295 4.255 3.960 0.000 0.000 0.214 167 G C 0.276 175.172 174.900 -0.006 0.000 1.177 167 G CA 1.505 46.544 45.100 -0.102 0.000 0.794 167 G HN 1.176 nan 8.290 nan 0.000 0.532 168 Y N -1.998 118.248 120.300 -0.090 0.000 2.609 168 Y HA 0.727 5.277 4.550 0.000 0.000 0.336 168 Y C -1.278 174.595 175.900 -0.046 0.000 1.129 168 Y CA -2.182 55.880 58.100 -0.063 0.000 1.040 168 Y CB 0.916 39.391 38.460 0.024 0.000 1.310 168 Y HN -0.064 nan 8.280 nan 0.000 0.460 169 I N 2.644 123.271 120.570 0.096 0.000 2.441 169 I HA 0.745 4.915 4.170 0.000 0.000 0.295 169 I C -0.469 175.744 176.117 0.159 0.000 0.994 169 I CA -1.198 60.116 61.300 0.024 0.000 1.144 169 I CB 1.928 39.941 38.000 0.022 0.000 1.314 169 I HN 0.883 nan 8.210 nan 0.000 0.445 170 A N 7.548 130.427 122.820 0.099 0.000 2.287 170 A HA 0.665 4.985 4.320 0.000 0.000 0.317 170 A C -0.545 177.098 177.584 0.099 0.000 1.220 170 A CA -0.518 51.610 52.037 0.151 0.000 0.835 170 A CB 0.523 19.628 19.000 0.174 0.000 1.180 170 A HN 0.521 nan 8.150 nan 0.000 0.500 171 I N 3.330 123.949 120.570 0.081 0.000 2.291 171 I HA 0.124 4.294 4.170 0.000 0.000 0.292 171 I C 0.123 176.284 176.117 0.075 0.000 1.064 171 I CA -0.315 61.017 61.300 0.054 0.000 1.269 171 I CB 0.436 38.380 38.000 -0.095 0.000 1.418 171 I HN 0.638 nan 8.210 nan 0.000 0.485 172 N N 8.345 127.149 118.700 0.172 0.000 2.415 172 N HA 0.234 4.974 4.740 0.000 0.000 0.246 172 N C 0.212 175.871 175.510 0.248 0.000 1.078 172 N CA -0.227 52.937 53.050 0.189 0.000 0.942 172 N CB 0.568 39.168 38.487 0.188 0.000 1.140 172 N HN 0.625 nan 8.380 nan 0.000 0.501 173 I N 0.712 121.357 120.570 0.126 0.000 3.658 173 I HA 0.294 4.464 4.170 0.000 0.000 0.328 173 I C 0.114 176.251 176.117 0.033 0.000 1.567 173 I CA -0.328 61.023 61.300 0.084 0.000 1.078 173 I CB 0.114 38.086 38.000 -0.048 0.000 1.267 173 I HN 0.287 nan 8.210 nan 0.000 0.495 174 S N -1.041 114.701 115.700 0.071 0.000 2.819 174 S HA 0.207 4.677 4.470 0.000 0.000 0.249 174 S C 0.541 175.159 174.600 0.030 0.000 1.030 174 S CA -0.313 57.902 58.200 0.024 0.000 1.052 174 S CB -0.042 63.171 63.200 0.021 0.000 1.017 174 S HN 0.386 nan 8.310 nan 0.000 0.576 175 S N 3.613 119.344 115.700 0.051 0.000 2.549 175 S HA 0.321 4.791 4.470 0.000 0.000 0.283 175 S C -1.491 173.050 174.600 -0.098 0.000 1.320 175 S CA -0.950 57.223 58.200 -0.045 0.000 1.058 175 S CB 0.888 63.946 63.200 -0.236 0.000 0.882 175 S HN 0.313 nan 8.310 nan 0.000 0.498 176 P HA 0.170 nan 4.420 nan 0.000 0.261 176 P C -0.134 177.099 177.300 -0.113 0.000 1.268 176 P CA 0.098 63.152 63.100 -0.077 0.000 0.833 176 P CB 0.118 31.790 31.700 -0.046 0.000 1.231 177 N N -0.223 118.360 118.700 -0.194 0.000 2.235 177 N HA 0.068 4.808 4.740 0.000 0.000 0.209 177 N C -0.166 175.184 175.510 -0.265 0.000 1.122 177 N CA 0.401 53.323 53.050 -0.212 0.000 0.845 177 N CB 0.473 38.830 38.487 -0.217 0.000 1.004 177 N HN 0.007 nan 8.380 nan 0.000 0.499 178 T N 2.418 116.807 114.554 -0.275 0.000 2.892 178 T HA 0.299 4.649 4.350 0.000 0.000 0.311 178 T C -2.683 171.958 174.700 -0.099 0.000 1.033 178 T CA -1.284 60.688 62.100 -0.213 0.000 0.991 178 T CB 2.244 70.944 68.868 -0.280 0.000 0.981 178 T HN -0.140 nan 8.240 nan 0.000 0.457 179 P HA 0.049 nan 4.420 nan 0.000 0.259 179 P C 1.185 178.481 177.300 -0.006 0.000 1.155 179 P CA 1.342 64.426 63.100 -0.027 0.000 0.759 179 P CB 0.134 31.823 31.700 -0.017 0.000 0.753 180 G N 2.523 111.326 108.800 0.004 0.000 2.196 180 G HA2 -0.372 3.588 3.960 0.000 0.000 0.268 180 G HA3 -0.372 3.588 3.960 0.000 0.000 0.268 180 G C 0.857 175.770 174.900 0.021 0.000 0.975 180 G CA 0.454 45.567 45.100 0.022 0.000 0.648 180 G HN 0.567 nan 8.290 nan 0.000 0.538 181 L N 0.571 121.801 121.223 0.012 0.000 2.043 181 L HA 0.035 4.375 4.340 0.000 0.000 0.212 181 L C 2.747 179.613 176.870 -0.007 0.000 1.075 181 L CA 2.870 57.730 54.840 0.033 0.000 0.752 181 L CB -0.402 41.680 42.059 0.038 0.000 0.891 181 L HN 0.422 nan 8.230 nan 0.000 0.432 182 R N -1.149 119.327 120.500 -0.041 0.000 2.285 182 R HA -0.088 4.252 4.340 0.000 0.000 0.213 182 R C 1.935 178.072 176.300 -0.272 0.000 1.068 182 R CA 1.298 57.321 56.100 -0.128 0.000 1.004 182 R CB -0.568 29.686 30.300 -0.076 0.000 0.873 182 R HN 0.657 nan 8.270 nan 0.000 0.467 183 T N -1.469 113.027 114.554 -0.097 0.000 3.035 183 T HA 0.006 4.356 4.350 0.000 0.000 0.268 183 T C 1.762 176.398 174.700 -0.107 0.000 1.109 183 T CA 0.530 62.622 62.100 -0.013 0.000 1.119 183 T CB -0.084 68.855 68.868 0.118 0.000 0.900 183 T HN 0.159 nan 8.240 nan 0.000 0.503 184 L N 1.192 122.337 121.223 -0.130 0.000 2.465 184 L HA 0.012 4.352 4.340 0.000 0.000 0.224 184 L C 2.607 179.373 176.870 -0.174 0.000 1.145 184 L CA 0.924 55.702 54.840 -0.103 0.000 0.834 184 L CB -0.527 41.496 42.059 -0.060 0.000 0.944 184 L HN 0.569 nan 8.230 nan 0.000 0.451 185 Q N -1.315 118.272 119.800 -0.355 0.000 2.222 185 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 185 Q C -0.444 175.405 176.000 -0.252 0.000 0.877 185 Q CA -0.090 55.517 55.803 -0.326 0.000 0.958 185 Q CB 0.051 28.578 28.738 -0.352 0.000 1.075 185 Q HN 0.377 nan 8.270 nan 0.000 0.483 186 Y N -0.400 119.904 120.300 0.006 0.000 2.468 186 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 186 Y C 1.452 177.359 175.900 0.011 0.000 1.021 186 Y CA -0.929 57.177 58.100 0.010 0.000 1.079 186 Y CB 1.628 40.094 38.460 0.010 0.000 1.226 186 Y HN 0.212 nan 8.280 nan 0.000 0.460 187 G N 1.759 110.675 108.800 0.194 0.000 2.672 187 G HA2 -0.412 3.548 3.960 0.000 0.000 0.356 187 G HA3 -0.412 3.548 3.960 0.000 0.000 0.356 187 G C 0.891 175.842 174.900 0.085 0.000 1.312 187 G CA 1.221 46.387 45.100 0.111 0.000 0.980 187 G HN 0.830 nan 8.290 nan 0.000 0.540 188 E N 0.557 120.798 120.200 0.068 0.000 2.150 188 E HA 0.051 4.401 4.350 0.000 0.000 0.193 188 E C 2.998 179.619 176.600 0.036 0.000 0.985 188 E CA 0.965 57.397 56.400 0.053 0.000 0.814 188 E CB -0.275 29.452 29.700 0.045 0.000 0.752 188 E HN 0.605 nan 8.360 nan 0.000 0.466 189 A N 1.185 124.030 122.820 0.042 0.000 1.933 189 A HA -0.179 4.141 4.320 0.000 0.000 0.218 189 A C 2.141 179.715 177.584 -0.016 0.000 1.175 189 A CA 1.052 53.102 52.037 0.021 0.000 0.628 189 A CB -0.408 18.616 19.000 0.039 0.000 0.814 189 A HN 0.237 nan 8.150 nan 0.000 0.444 190 L N -0.104 121.112 121.223 -0.012 0.000 2.072 190 L HA -0.092 4.248 4.340 0.000 0.000 0.205 190 L C 1.650 178.452 176.870 -0.115 0.000 1.079 190 L CA 2.288 57.091 54.840 -0.060 0.000 0.752 190 L CB -0.592 41.452 42.059 -0.026 0.000 0.906 190 L HN 0.330 nan 8.230 nan 0.000 0.436 191 D N -0.067 120.299 120.400 -0.058 0.000 2.097 191 D HA -0.191 4.449 4.640 0.000 0.000 0.195 191 D C 1.664 177.860 176.300 -0.174 0.000 0.989 191 D CA 1.610 55.551 54.000 -0.099 0.000 0.827 191 D CB -0.160 40.708 40.800 0.114 0.000 0.966 191 D HN 0.437 nan 8.370 nan 0.000 0.456 192 D N 0.844 121.201 120.400 -0.072 0.000 2.117 192 D HA -0.100 4.540 4.640 0.000 0.000 0.197 192 D C 2.279 178.524 176.300 -0.092 0.000 0.987 192 D CA 0.122 54.090 54.000 -0.054 0.000 0.829 192 D CB -0.323 40.468 40.800 -0.014 0.000 0.961 192 D HN 0.184 nan 8.370 nan 0.000 0.460 193 L N 0.693 121.848 121.223 -0.114 0.000 1.994 193 L HA -0.162 4.178 4.340 0.000 0.000 0.208 193 L C 2.421 179.181 176.870 -0.182 0.000 1.071 193 L CA 1.084 55.843 54.840 -0.136 0.000 0.745 193 L CB -0.282 41.675 42.059 -0.169 0.000 0.892 193 L HN 0.053 nan 8.230 nan 0.000 0.431 194 L N -0.877 120.181 121.223 -0.274 0.000 2.046 194 L HA -0.227 4.113 4.340 0.000 0.000 0.208 194 L C 2.504 179.224 176.870 -0.251 0.000 1.077 194 L CA 1.704 56.347 54.840 -0.328 0.000 0.747 194 L CB -1.028 40.676 42.059 -0.592 0.000 0.896 194 L HN 0.303 nan 8.230 nan 0.000 0.432 195 T N 0.100 114.501 114.554 -0.254 0.000 2.684 195 T HA -0.187 4.163 4.350 0.000 0.000 0.267 195 T C 2.044 176.730 174.700 -0.022 0.000 1.036 195 T CA 1.427 63.494 62.100 -0.055 0.000 1.148 195 T CB -0.237 68.632 68.868 0.002 0.000 0.863 195 T HN 0.460 nan 8.240 nan 0.000 0.436 196 A N 1.144 123.939 122.820 -0.041 0.000 1.877 196 A HA -0.020 4.300 4.320 0.000 0.000 0.216 196 A C 2.312 179.890 177.584 -0.010 0.000 1.186 196 A CA 1.259 53.286 52.037 -0.015 0.000 0.620 196 A CB -0.788 18.205 19.000 -0.011 0.000 0.822 196 A HN 0.518 nan 8.150 nan 0.000 0.443 197 I N -0.669 119.881 120.570 -0.033 0.000 2.179 197 I HA -0.242 3.928 4.170 0.000 0.000 0.242 197 I C 2.387 178.508 176.117 0.006 0.000 1.088 197 I CA 1.275 62.565 61.300 -0.018 0.000 1.357 197 I CB -0.283 37.682 38.000 -0.057 0.000 1.051 197 I HN 0.167 nan 8.210 nan 0.000 0.409 198 K N 0.627 121.036 120.400 0.015 0.000 2.097 198 K HA -0.178 4.142 4.320 0.000 0.000 0.206 198 K C 1.785 178.418 176.600 0.054 0.000 1.049 198 K CA 1.148 57.469 56.287 0.056 0.000 0.933 198 K CB -0.833 31.721 32.500 0.090 0.000 0.717 198 K HN 0.413 nan 8.250 nan 0.000 0.442 199 N N 1.453 120.176 118.700 0.038 0.000 2.188 199 N HA -0.184 4.556 4.740 0.000 0.000 0.184 199 N C 1.743 177.259 175.510 0.011 0.000 1.018 199 N CA 1.198 54.267 53.050 0.031 0.000 0.858 199 N CB 0.140 38.642 38.487 0.025 0.000 0.989 199 N HN 0.082 nan 8.380 nan 0.000 0.426 200 K N 1.340 121.740 120.400 0.000 0.000 2.097 200 K HA -0.114 4.206 4.320 0.000 0.000 0.205 200 K C 2.198 178.759 176.600 -0.065 0.000 1.050 200 K CA 1.116 57.387 56.287 -0.027 0.000 0.938 200 K CB -0.271 32.222 32.500 -0.012 0.000 0.718 200 K HN 0.175 nan 8.250 nan 0.000 0.442 201 Q N 0.413 120.198 119.800 -0.025 0.000 2.061 201 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 201 Q C 2.022 178.005 176.000 -0.028 0.000 0.984 201 Q CA 1.859 57.649 55.803 -0.022 0.000 0.846 201 Q CB -0.278 28.482 28.738 0.037 0.000 0.902 201 Q HN 0.463 nan 8.270 nan 0.000 0.421 202 N N 0.057 118.774 118.700 0.029 0.000 2.084 202 N HA -0.175 4.565 4.740 0.000 0.000 0.190 202 N C 1.178 176.689 175.510 0.002 0.000 1.030 202 N CA 1.658 54.741 53.050 0.056 0.000 0.849 202 N CB -0.093 38.434 38.487 0.066 0.000 1.012 202 N HN 0.289 nan 8.380 nan 0.000 0.423 203 D N 1.128 121.507 120.400 -0.036 0.000 2.104 203 D HA -0.126 4.514 4.640 0.000 0.000 0.194 203 D C 2.139 178.369 176.300 -0.116 0.000 0.994 203 D CA 0.643 54.609 54.000 -0.057 0.000 0.830 203 D CB -0.381 40.385 40.800 -0.057 0.000 0.959 203 D HN 0.336 nan 8.370 nan 0.000 0.452 204 L N 0.455 121.537 121.223 -0.235 0.000 2.191 204 L HA -0.165 4.175 4.340 0.000 0.000 0.212 204 L C 2.593 179.274 176.870 -0.315 0.000 1.103 204 L CA 0.813 55.395 54.840 -0.430 0.000 0.769 204 L CB -0.304 41.105 42.059 -1.084 0.000 0.908 204 L HN 0.050 nan 8.230 nan 0.000 0.438 205 Q N 0.374 120.093 119.800 -0.134 0.000 2.079 205 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 205 Q C 1.340 177.418 176.000 0.131 0.000 0.974 205 Q CA 0.979 56.855 55.803 0.122 0.000 0.840 205 Q CB 0.109 28.975 28.738 0.212 0.000 0.898 205 Q HN 0.510 nan 8.270 nan 0.000 0.430 209 H N 0.740 119.905 119.070 0.157 0.000 2.791 209 H HA -0.150 4.406 4.556 0.000 0.000 0.302 209 H C 0.326 175.742 175.328 0.146 0.000 1.198 209 H CA 1.453 57.574 56.048 0.121 0.000 1.145 209 H CB -1.717 28.088 29.762 0.071 0.000 1.385 209 H HN 0.654 nan 8.280 nan 0.000 0.409 210 K N -1.797 118.782 120.400 0.300 0.000 2.568 210 K HA 0.519 4.839 4.320 0.000 0.000 0.273 210 K C -1.618 175.165 176.600 0.305 0.000 0.951 210 K CA -1.128 55.302 56.287 0.238 0.000 0.854 210 K CB 2.016 34.593 32.500 0.129 0.000 1.424 210 K HN -0.036 nan 8.250 nan 0.000 0.427 211 Y N 1.743 122.106 120.300 0.105 0.000 2.328 211 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 211 Y C -1.186 174.706 175.900 -0.013 0.000 1.008 211 Y CA -0.510 57.657 58.100 0.112 0.000 1.129 211 Y CB 1.540 40.051 38.460 0.086 0.000 1.185 211 Y HN 0.387 nan 8.280 nan 0.000 0.476 212 V N 9.380 128.990 119.914 -0.507 0.000 2.334 212 V HA 0.335 4.455 4.120 0.000 0.000 0.281 212 V C -2.118 173.686 176.094 -0.483 0.000 1.016 212 V CA -2.054 59.934 62.300 -0.521 0.000 0.832 212 V CB 1.144 32.409 31.823 -0.930 0.000 0.999 212 V HN 0.710 nan 8.190 nan 0.000 0.439 213 P HA 0.219 nan 4.420 nan 0.000 0.267 213 P C -0.730 176.578 177.300 0.013 0.000 1.200 213 P CA 0.186 63.259 63.100 -0.046 0.000 0.772 213 P CB 1.238 33.015 31.700 0.128 0.000 0.855 214 I N 1.525 122.118 120.570 0.037 0.000 2.436 214 I HA 0.504 4.674 4.170 0.000 0.000 0.289 214 I C 0.102 176.270 176.117 0.086 0.000 1.010 214 I CA -0.910 60.433 61.300 0.072 0.000 1.098 214 I CB 1.987 40.009 38.000 0.038 0.000 1.266 214 I HN 0.329 nan 8.210 nan 0.000 0.434 215 A N 6.233 129.123 122.820 0.117 0.000 2.350 215 A HA 0.822 5.142 4.320 0.000 0.000 0.324 215 A C -0.778 176.848 177.584 0.071 0.000 1.118 215 A CA -0.534 51.550 52.037 0.078 0.000 0.783 215 A CB 1.530 20.567 19.000 0.061 0.000 1.236 215 A HN 0.427 nan 8.150 nan 0.000 0.457 216 V N 2.086 122.022 119.914 0.037 0.000 2.483 216 V HA 0.393 4.513 4.120 0.000 0.000 0.295 216 V C 0.218 176.329 176.094 0.028 0.000 1.035 216 V CA -0.580 61.729 62.300 0.015 0.000 0.896 216 V CB 1.586 33.401 31.823 -0.015 0.000 0.986 216 V HN 0.894 nan 8.190 nan 0.000 0.447 217 K N 5.703 126.126 120.400 0.037 0.000 2.263 217 K HA 0.607 4.927 4.320 0.000 0.000 0.272 217 K C -0.458 176.161 176.600 0.031 0.000 1.033 217 K CA -0.500 55.816 56.287 0.049 0.000 0.884 217 K CB 0.879 33.427 32.500 0.080 0.000 1.107 217 K HN 0.761 nan 8.250 nan 0.000 0.460 218 I N 0.663 121.247 120.570 0.023 0.000 2.793 218 I HA 0.650 4.820 4.170 0.000 0.000 0.313 218 I C -0.084 176.043 176.117 0.017 0.000 0.998 218 I CA -1.095 60.210 61.300 0.008 0.000 1.140 218 I CB 1.798 39.801 38.000 0.005 0.000 1.327 218 I HN 0.555 nan 8.210 nan 0.000 0.491 219 A N 3.795 126.618 122.820 0.006 0.000 2.304 219 A HA 0.592 4.912 4.320 0.000 0.000 0.271 219 A C -1.842 175.759 177.584 0.027 0.000 1.091 219 A CA -1.433 50.614 52.037 0.017 0.000 0.812 219 A CB -0.159 18.847 19.000 0.009 0.000 1.056 219 A HN 0.769 nan 8.150 nan 0.000 0.489 220 P HA 0.099 nan 4.420 nan 0.000 0.261 220 P C -0.438 176.882 177.300 0.034 0.000 1.268 220 P CA 0.415 63.533 63.100 0.030 0.000 0.833 220 P CB 0.382 32.098 31.700 0.026 0.000 1.231 221 D N 0.446 120.871 120.400 0.041 0.000 2.587 221 D HA 0.197 4.837 4.640 0.000 0.000 0.233 221 D C 0.443 176.788 176.300 0.074 0.000 1.213 221 D CA 0.042 54.071 54.000 0.049 0.000 0.827 221 D CB 0.335 41.162 40.800 0.045 0.000 1.006 221 D HN 0.256 nan 8.370 nan 0.000 0.490 222 L N 0.963 122.232 121.223 0.077 0.000 2.325 222 L HA 0.226 4.566 4.340 0.000 0.000 0.279 222 L C 1.162 178.072 176.870 0.066 0.000 1.054 222 L CA -0.664 54.239 54.840 0.105 0.000 0.804 222 L CB 1.450 43.578 42.059 0.114 0.000 1.200 222 L HN -0.066 nan 8.230 nan 0.000 0.436 223 S N 0.794 116.526 115.700 0.054 0.000 2.608 223 S HA 0.110 4.580 4.470 0.000 0.000 0.261 223 S C 0.827 175.446 174.600 0.030 0.000 1.314 223 S CA -0.558 57.658 58.200 0.028 0.000 0.992 223 S CB 0.958 64.161 63.200 0.006 0.000 0.935 223 S HN 0.706 nan 8.310 nan 0.000 0.564 224 E N 0.648 120.861 120.200 0.020 0.000 2.118 224 E HA -0.189 4.161 4.350 0.000 0.000 0.195 224 E C 1.958 178.571 176.600 0.022 0.000 0.992 224 E CA 1.523 57.935 56.400 0.020 0.000 0.804 224 E CB -0.108 29.600 29.700 0.014 0.000 0.741 224 E HN 0.741 nan 8.360 nan 0.000 0.458 225 E N 0.568 120.778 120.200 0.016 0.000 2.046 225 E HA -0.173 4.177 4.350 0.000 0.000 0.190 225 E C 1.997 178.615 176.600 0.029 0.000 0.982 225 E CA 0.830 57.239 56.400 0.015 0.000 0.800 225 E CB 0.033 29.734 29.700 0.001 0.000 0.756 225 E HN 0.317 nan 8.360 nan 0.000 0.449 226 E N 0.950 121.173 120.200 0.038 0.000 2.077 226 E HA -0.172 4.178 4.350 0.000 0.000 0.193 226 E C 2.183 178.842 176.600 0.098 0.000 0.989 226 E CA 0.522 56.972 56.400 0.084 0.000 0.800 226 E CB -0.067 29.706 29.700 0.121 0.000 0.746 226 E HN 0.152 nan 8.360 nan 0.000 0.452 227 L N 1.222 122.489 121.223 0.073 0.000 2.083 227 L HA -0.163 4.177 4.340 0.000 0.000 0.209 227 L C 2.071 178.970 176.870 0.049 0.000 1.083 227 L CA 1.577 56.453 54.840 0.060 0.000 0.752 227 L CB -0.380 41.706 42.059 0.045 0.000 0.899 227 L HN 0.220 nan 8.230 nan 0.000 0.433 228 I N -0.682 119.913 120.570 0.042 0.000 2.286 228 I HA -0.267 3.903 4.170 0.000 0.000 0.245 228 I C 2.629 178.771 176.117 0.041 0.000 1.104 228 I CA 0.616 61.937 61.300 0.034 0.000 1.397 228 I CB -0.207 37.808 38.000 0.026 0.000 1.072 228 I HN 0.299 nan 8.210 nan 0.000 0.417 229 Q N 0.405 120.235 119.800 0.050 0.000 2.050 229 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 229 Q C 2.500 178.541 176.000 0.069 0.000 0.980 229 Q CA 1.401 57.240 55.803 0.059 0.000 0.840 229 Q CB -0.750 28.030 28.738 0.070 0.000 0.898 229 Q HN 0.370 nan 8.270 nan 0.000 0.424 230 V N 1.386 121.346 119.914 0.076 0.000 2.287 230 V HA -0.300 3.820 4.120 0.000 0.000 0.248 230 V C 2.423 178.549 176.094 0.054 0.000 1.053 230 V CA 1.937 64.276 62.300 0.065 0.000 1.027 230 V CB -1.205 30.652 31.823 0.057 0.000 0.646 230 V HN 0.365 nan 8.190 nan 0.000 0.447 231 A N -0.040 122.807 122.820 0.046 0.000 1.883 231 A HA -0.280 4.040 4.320 0.000 0.000 0.217 231 A C 1.986 179.594 177.584 0.040 0.000 1.186 231 A CA 2.204 54.263 52.037 0.038 0.000 0.624 231 A CB -0.717 18.301 19.000 0.030 0.000 0.822 231 A HN 0.560 nan 8.150 nan 0.000 0.444 232 D N -0.683 119.741 120.400 0.040 0.000 2.117 232 D HA -0.103 4.537 4.640 0.000 0.000 0.197 232 D C 2.246 178.573 176.300 0.045 0.000 0.987 232 D CA 1.534 55.553 54.000 0.033 0.000 0.829 232 D CB -0.471 40.346 40.800 0.027 0.000 0.961 232 D HN 0.393 nan 8.370 nan 0.000 0.460 233 S N -0.259 115.489 115.700 0.080 0.000 2.368 233 S HA -0.077 4.393 4.470 0.000 0.000 0.225 233 S C 2.095 176.820 174.600 0.208 0.000 1.030 233 S CA 0.610 58.905 58.200 0.159 0.000 0.999 233 S CB -0.282 63.018 63.200 0.165 0.000 0.844 233 S HN 0.181 nan 8.310 nan 0.000 0.459 234 L N 0.903 122.200 121.223 0.123 0.000 2.079 234 L HA -0.082 4.258 4.340 0.000 0.000 0.210 234 L C 2.432 179.358 176.870 0.093 0.000 1.081 234 L CA 1.005 55.908 54.840 0.106 0.000 0.752 234 L CB -0.612 41.483 42.059 0.060 0.000 0.896 234 L HN 0.251 nan 8.230 nan 0.000 0.433 235 V N -0.370 119.579 119.914 0.057 0.000 2.323 235 V HA -0.210 3.910 4.120 0.000 0.000 0.244 235 V C 2.589 178.683 176.094 0.000 0.000 1.041 235 V CA 1.510 63.827 62.300 0.029 0.000 1.025 235 V CB -0.567 31.264 31.823 0.014 0.000 0.656 235 V HN 0.399 nan 8.190 nan 0.000 0.451 236 R N -0.549 119.924 120.500 -0.047 0.000 2.105 236 R HA -0.128 4.212 4.340 0.000 0.000 0.239 236 R C 1.944 178.096 176.300 -0.247 0.000 1.135 236 R CA 1.315 57.310 56.100 -0.174 0.000 0.967 236 R CB -0.369 29.758 30.300 -0.289 0.000 0.861 236 R HN 0.620 nan 8.270 nan 0.000 0.442 237 H N 0.374 119.457 119.070 0.023 0.000 2.526 237 H HA 0.134 4.690 4.556 0.000 0.000 0.274 237 H C 0.091 175.443 175.328 0.040 0.000 0.999 237 H CA -0.065 56.000 56.048 0.027 0.000 1.157 237 H CB 0.114 29.889 29.762 0.021 0.000 1.407 237 H HN 0.185 nan 8.280 nan 0.000 0.568 238 N N 0.945 119.709 118.700 0.106 0.000 2.727 238 N HA -0.172 4.568 4.740 0.000 0.000 0.249 238 N C -0.162 175.423 175.510 0.124 0.000 1.048 238 N CA 0.371 53.479 53.050 0.097 0.000 0.714 238 N CB -1.215 37.324 38.487 0.088 0.000 0.959 238 N HN 0.315 nan 8.380 nan 0.000 0.544 239 I N 1.122 121.762 120.570 0.116 0.000 2.692 239 I HA -0.036 4.134 4.170 0.000 0.000 0.284 239 I C 1.791 177.965 176.117 0.096 0.000 1.159 239 I CA 0.258 61.618 61.300 0.100 0.000 1.423 239 I CB 0.427 38.470 38.000 0.073 0.000 1.380 239 I HN 0.099 nan 8.210 nan 0.000 0.580 240 D N 4.010 124.475 120.400 0.109 0.000 2.317 240 D HA 0.085 4.725 4.640 0.000 0.000 0.211 240 D C 0.917 177.250 176.300 0.056 0.000 0.966 240 D CA 0.617 54.682 54.000 0.110 0.000 0.876 240 D CB 0.779 41.675 40.800 0.161 0.000 0.927 240 D HN 0.750 nan 8.370 nan 0.000 0.519 241 G N -0.302 108.519 108.800 0.035 0.000 2.523 241 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 241 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 241 G C -2.071 172.832 174.900 0.004 0.000 1.450 241 G CA -0.475 44.625 45.100 -0.001 0.000 0.790 241 G HN 0.021 nan 8.290 nan 0.000 0.496 242 V N 0.588 120.497 119.914 -0.009 0.000 2.686 242 V HA 0.726 4.846 4.120 0.000 0.000 0.306 242 V C -0.933 175.159 176.094 -0.003 0.000 1.065 242 V CA -0.909 61.393 62.300 0.003 0.000 0.894 242 V CB 1.450 33.278 31.823 0.008 0.000 1.004 242 V HN 0.668 nan 8.190 nan 0.000 0.424 243 I N 6.507 127.086 120.570 0.016 0.000 2.321 243 I HA 0.766 4.936 4.170 0.000 0.000 0.291 243 I C 0.230 176.365 176.117 0.030 0.000 0.998 243 I CA -0.276 61.038 61.300 0.025 0.000 1.227 243 I CB 1.646 39.681 38.000 0.059 0.000 1.368 243 I HN 0.772 nan 8.210 nan 0.000 0.466 244 A N 4.724 127.559 122.820 0.025 0.000 2.359 244 A HA 0.826 5.146 4.320 0.000 0.000 0.303 244 A C -0.239 177.365 177.584 0.034 0.000 1.066 244 A CA -0.441 51.613 52.037 0.028 0.000 0.730 244 A CB 1.496 20.509 19.000 0.020 0.000 1.211 244 A HN 0.696 nan 8.150 nan 0.000 0.439 245 T N -0.471 114.108 114.554 0.041 0.000 2.831 245 T HA 0.558 4.908 4.350 0.000 0.000 0.287 245 T C -0.047 174.682 174.700 0.049 0.000 1.070 245 T CA -0.815 61.309 62.100 0.041 0.000 1.010 245 T CB 1.344 70.232 68.868 0.034 0.000 1.264 245 T HN 0.508 nan 8.240 nan 0.000 0.532 246 N N 0.149 118.876 118.700 0.045 0.000 2.443 246 N HA 0.366 5.106 4.740 0.000 0.000 0.294 246 N C 0.193 175.721 175.510 0.030 0.000 1.289 246 N CA 0.105 53.183 53.050 0.047 0.000 0.966 246 N CB 1.315 39.830 38.487 0.048 0.000 1.122 246 N HN 0.980 nan 8.380 nan 0.000 0.569 247 T N -2.292 112.273 114.554 0.018 0.000 2.813 247 T HA 0.205 4.555 4.350 0.000 0.000 0.297 247 T C 0.468 175.172 174.700 0.006 0.000 1.036 247 T CA -0.368 61.734 62.100 0.003 0.000 1.044 247 T CB 0.746 69.604 68.868 -0.016 0.000 0.993 247 T HN 0.385 nan 8.240 nan 0.000 0.535 248 T N 0.281 114.838 114.554 0.004 0.000 2.918 248 T HA 0.493 4.843 4.350 0.000 0.000 0.286 248 T C 0.903 175.602 174.700 -0.000 0.000 1.026 248 T CA -0.964 61.139 62.100 0.006 0.000 1.031 248 T CB 0.683 69.556 68.868 0.009 0.000 1.046 248 T HN 0.598 nan 8.240 nan 0.000 0.479 249 L N 1.841 123.065 121.223 0.001 0.000 2.567 249 L HA 0.273 4.613 4.340 0.000 0.000 0.225 249 L C 0.799 177.666 176.870 -0.005 0.000 1.119 249 L CA 0.011 54.848 54.840 -0.004 0.000 0.871 249 L CB -0.051 42.008 42.059 0.001 0.000 1.036 249 L HN 0.646 nan 8.230 nan 0.000 0.459 250 D N 0.081 120.480 120.400 -0.002 0.000 2.372 250 D HA 0.042 4.682 4.640 0.000 0.000 0.243 250 D C 0.900 177.195 176.300 -0.009 0.000 1.121 250 D CA 0.254 54.252 54.000 -0.003 0.000 0.898 250 D CB 0.731 41.532 40.800 0.001 0.000 1.202 250 D HN -0.134 nan 8.370 nan 0.000 0.428 251 R N 1.523 122.016 120.500 -0.012 0.000 2.539 251 R HA 0.044 4.384 4.340 0.000 0.000 0.342 251 R C 1.646 177.937 176.300 -0.014 0.000 0.941 251 R CA 0.338 56.428 56.100 -0.016 0.000 1.146 251 R CB -0.387 29.898 30.300 -0.024 0.000 1.541 251 R HN 0.563 nan 8.270 nan 0.000 0.525 252 S N 0.520 116.214 115.700 -0.011 0.000 2.420 252 S HA -0.097 4.373 4.470 0.000 0.000 0.237 252 S C 1.709 176.303 174.600 -0.009 0.000 1.023 252 S CA 1.029 59.223 58.200 -0.009 0.000 0.991 252 S CB -0.217 62.979 63.200 -0.006 0.000 0.792 252 S HN 0.287 nan 8.310 nan 0.000 0.488 253 L N 1.192 122.410 121.223 -0.009 0.000 2.592 253 L HA 0.248 4.588 4.340 0.000 0.000 0.227 253 L C 1.202 178.064 176.870 -0.013 0.000 1.127 253 L CA 0.191 55.026 54.840 -0.010 0.000 0.884 253 L CB 0.536 42.590 42.059 -0.009 0.000 1.065 253 L HN 0.446 nan 8.230 nan 0.000 0.457 254 V N -4.790 115.116 119.914 -0.014 0.000 3.070 254 V HA 0.255 4.375 4.120 0.000 0.000 0.345 254 V C 0.571 176.654 176.094 -0.019 0.000 1.403 254 V CA -0.611 61.679 62.300 -0.017 0.000 1.155 254 V CB -0.170 31.643 31.823 -0.018 0.000 1.140 254 V HN 0.074 nan 8.190 nan 0.000 0.505 255 Q N 2.031 121.820 119.800 -0.017 0.000 2.432 255 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 255 Q C 0.990 176.980 176.000 -0.017 0.000 1.035 255 Q CA 1.688 57.480 55.803 -0.019 0.000 0.908 255 Q CB 0.882 29.611 28.738 -0.016 0.000 1.280 255 Q HN 1.094 nan 8.270 nan 0.000 0.455 259 N N 0.846 119.496 118.700 -0.083 0.000 2.936 259 N HA -0.296 4.444 4.740 0.000 0.000 0.236 259 N C 1.054 176.464 175.510 -0.166 0.000 0.930 259 N CA 1.220 54.167 53.050 -0.171 0.000 0.966 259 N CB -2.045 36.370 38.487 -0.120 0.000 1.090 259 N HN 0.771 nan 8.380 nan 0.000 0.592 260 C N -0.457 118.783 119.300 -0.099 0.000 2.422 260 C HA -0.000 4.460 4.460 0.000 0.000 0.286 260 C C 1.648 176.579 174.990 -0.098 0.000 1.412 260 C CA 0.697 59.667 59.018 -0.080 0.000 1.786 260 C CB -0.401 27.309 27.740 -0.050 0.000 1.835 260 C HN 0.292 nan 8.230 nan 0.000 0.533 261 D N -0.050 120.275 120.400 -0.124 0.000 2.349 261 D HA 0.034 4.674 4.640 0.000 0.000 0.215 261 D C 0.646 176.847 176.300 -0.166 0.000 1.016 261 D CA 0.574 54.502 54.000 -0.120 0.000 0.870 261 D CB -0.231 40.508 40.800 -0.102 0.000 0.917 261 D HN 0.595 nan 8.370 nan 0.000 0.524 262 Q N 1.118 120.761 119.800 -0.261 0.000 2.300 262 Q HA 0.067 4.407 4.340 0.000 0.000 0.280 262 Q C 0.197 176.084 176.000 -0.189 0.000 1.033 262 Q CA 0.493 56.078 55.803 -0.363 0.000 0.903 262 Q CB 0.531 28.812 28.738 -0.761 0.000 1.195 262 Q HN 0.005 nan 8.270 nan 0.000 0.386 263 T N 1.544 116.021 114.554 -0.128 0.000 2.919 263 T HA 0.515 4.865 4.350 0.000 0.000 0.302 263 T C 0.548 175.237 174.700 -0.018 0.000 1.031 263 T CA 0.494 62.560 62.100 -0.057 0.000 1.127 263 T CB 0.770 69.617 68.868 -0.036 0.000 0.952 263 T HN 0.792 nan 8.240 nan 0.000 0.540 264 G N 1.168 109.958 108.800 -0.017 0.000 2.302 264 G HA2 0.401 4.361 3.960 0.000 0.000 0.276 264 G HA3 0.401 4.361 3.960 0.000 0.000 0.276 264 G C -0.484 174.408 174.900 -0.012 0.000 1.316 264 G CA -0.517 44.580 45.100 -0.005 0.000 0.988 264 G HN 0.910 nan 8.290 nan 0.000 0.479 265 G N -0.845 107.947 108.800 -0.012 0.000 2.356 265 G HA2 0.702 4.662 3.960 0.000 0.000 0.322 265 G HA3 0.702 4.662 3.960 0.000 0.000 0.322 265 G C -0.808 174.087 174.900 -0.010 0.000 1.125 265 G CA -0.316 44.775 45.100 -0.016 0.000 0.885 265 G HN 1.245 nan 8.290 nan 0.000 0.467 266 L N 2.702 123.921 121.223 -0.006 0.000 2.289 266 L HA 0.742 5.082 4.340 0.000 0.000 0.285 266 L C 0.506 177.375 176.870 -0.001 0.000 1.049 266 L CA -0.293 54.547 54.840 -0.000 0.000 0.804 266 L CB 1.407 43.466 42.059 -0.000 0.000 1.195 266 L HN 0.658 nan 8.230 nan 0.000 0.428 267 S N 2.858 118.560 115.700 0.003 0.000 2.740 267 S HA 1.032 5.502 4.470 0.000 0.000 0.300 267 S C 0.002 174.626 174.600 0.040 0.000 1.147 267 S CA -0.166 58.039 58.200 0.008 0.000 0.871 267 S CB 1.163 64.339 63.200 -0.039 0.000 1.173 267 S HN 1.869 nan 8.310 nan 0.000 0.510 268 G N 1.394 110.232 108.800 0.063 0.000 2.615 268 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 268 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 268 G C 0.264 175.175 174.900 0.018 0.000 1.339 268 G CA 0.496 45.636 45.100 0.068 0.000 0.884 268 G HN 1.043 nan 8.290 nan 0.000 0.559 269 R N 1.103 121.583 120.500 -0.034 0.000 2.140 269 R HA -0.078 4.262 4.340 0.000 0.000 0.250 269 R C -0.115 176.174 176.300 -0.019 0.000 1.150 269 R CA 2.969 59.048 56.100 -0.035 0.000 0.966 269 R CB -1.551 28.701 30.300 -0.080 0.000 0.869 269 R HN 0.441 nan 8.270 nan 0.000 0.445 270 P HA -0.065 nan 4.420 nan 0.000 0.239 270 P C 0.834 178.134 177.300 0.000 0.000 1.184 270 P CA 0.838 63.931 63.100 -0.012 0.000 0.760 270 P CB 0.083 31.774 31.700 -0.015 0.000 0.884 271 L N -1.559 119.669 121.223 0.008 0.000 2.537 271 L HA 0.065 4.405 4.340 0.000 0.000 0.224 271 L C 2.285 179.168 176.870 0.021 0.000 1.065 271 L CA 0.519 55.368 54.840 0.016 0.000 0.860 271 L CB -0.185 41.888 42.059 0.023 0.000 1.086 271 L HN -0.085 nan 8.230 nan 0.000 0.482 272 Q N 0.085 119.898 119.800 0.022 0.000 2.028 272 Q HA -0.342 3.998 4.340 0.000 0.000 0.213 272 Q C 2.149 178.162 176.000 0.021 0.000 1.017 272 Q CA 2.824 58.642 55.803 0.025 0.000 0.875 272 Q CB -0.252 28.499 28.738 0.022 0.000 0.962 272 Q HN 0.419 nan 8.270 nan 0.000 0.413 273 L N 0.982 122.214 121.223 0.015 0.000 2.027 273 L HA -0.181 4.159 4.340 0.000 0.000 0.206 273 L C 2.403 179.281 176.870 0.014 0.000 1.074 273 L CA 2.205 57.053 54.840 0.013 0.000 0.745 273 L CB -0.638 41.426 42.059 0.009 0.000 0.898 273 L HN 0.193 nan 8.230 nan 0.000 0.433 274 K N -1.190 119.218 120.400 0.014 0.000 2.032 274 K HA -0.228 4.092 4.320 0.000 0.000 0.209 274 K C 2.332 178.942 176.600 0.018 0.000 1.048 274 K CA 1.826 58.122 56.287 0.015 0.000 0.927 274 K CB -0.429 32.079 32.500 0.014 0.000 0.712 274 K HN 0.406 nan 8.250 nan 0.000 0.441 275 S N -0.265 115.448 115.700 0.021 0.000 2.353 275 S HA -0.152 4.318 4.470 0.000 0.000 0.222 275 S C 1.849 176.462 174.600 0.022 0.000 1.035 275 S CA 2.160 60.374 58.200 0.024 0.000 1.025 275 S CB -0.601 62.617 63.200 0.030 0.000 0.902 275 S HN 0.538 nan 8.310 nan 0.000 0.440 276 T N 2.035 116.602 114.554 0.021 0.000 2.720 276 T HA -0.059 4.291 4.350 0.000 0.000 0.268 276 T C 1.755 176.463 174.700 0.015 0.000 1.037 276 T CA 1.426 63.536 62.100 0.018 0.000 1.144 276 T CB -0.389 68.489 68.868 0.017 0.000 0.864 276 T HN 0.383 nan 8.240 nan 0.000 0.444 277 E N 0.711 120.919 120.200 0.014 0.000 2.150 277 E HA 0.042 4.392 4.350 0.000 0.000 0.193 277 E C 2.201 178.810 176.600 0.014 0.000 0.985 277 E CA 0.520 56.927 56.400 0.013 0.000 0.814 277 E CB -0.297 29.410 29.700 0.012 0.000 0.752 277 E HN 0.524 nan 8.360 nan 0.000 0.466 278 I N 0.539 121.119 120.570 0.017 0.000 2.286 278 I HA -0.215 3.955 4.170 0.000 0.000 0.245 278 I C 2.344 178.471 176.117 0.017 0.000 1.104 278 I CA 0.748 62.059 61.300 0.019 0.000 1.397 278 I CB -0.211 37.802 38.000 0.022 0.000 1.072 278 I HN 0.043 nan 8.210 nan 0.000 0.417 279 I N 0.586 121.165 120.570 0.015 0.000 2.208 279 I HA -0.338 3.832 4.170 0.000 0.000 0.245 279 I C 2.793 178.915 176.117 0.009 0.000 1.097 279 I CA 1.362 62.668 61.300 0.011 0.000 1.363 279 I CB -0.411 37.595 38.000 0.010 0.000 1.051 279 I HN 0.231 nan 8.210 nan 0.000 0.413 280 R N 1.128 121.633 120.500 0.009 0.000 2.073 280 R HA -0.181 4.159 4.340 0.000 0.000 0.234 280 R C 2.439 178.744 176.300 0.008 0.000 1.134 280 R CA 1.588 57.693 56.100 0.008 0.000 0.952 280 R CB -0.119 30.186 30.300 0.008 0.000 0.850 280 R HN 0.172 nan 8.270 nan 0.000 0.433 281 R N 0.210 120.717 120.500 0.011 0.000 2.092 281 R HA -0.036 4.304 4.340 0.000 0.000 0.231 281 R C 2.356 178.664 176.300 0.013 0.000 1.119 281 R CA 1.237 57.344 56.100 0.012 0.000 0.970 281 R CB -0.338 29.970 30.300 0.014 0.000 0.864 281 R HN 0.269 nan 8.270 nan 0.000 0.440 282 L N -0.136 121.095 121.223 0.014 0.000 2.012 282 L HA -0.244 4.096 4.340 0.000 0.000 0.210 282 L C 2.389 179.265 176.870 0.010 0.000 1.073 282 L CA 1.578 56.426 54.840 0.014 0.000 0.748 282 L CB -0.412 41.655 42.059 0.013 0.000 0.891 282 L HN 0.270 nan 8.230 nan 0.000 0.431 283 S N -0.379 115.324 115.700 0.006 0.000 2.370 283 S HA -0.192 4.278 4.470 0.000 0.000 0.226 283 S C 1.953 176.556 174.600 0.004 0.000 1.033 283 S CA 1.130 59.332 58.200 0.003 0.000 1.011 283 S CB -0.129 63.072 63.200 0.001 0.000 0.852 283 S HN 0.248 nan 8.310 nan 0.000 0.457 284 L N 1.582 122.809 121.223 0.006 0.000 2.012 284 L HA -0.035 4.305 4.340 0.000 0.000 0.210 284 L C 2.664 179.538 176.870 0.007 0.000 1.073 284 L CA 2.043 56.886 54.840 0.006 0.000 0.748 284 L CB -1.734 40.329 42.059 0.007 0.000 0.891 284 L HN 0.397 nan 8.230 nan 0.000 0.431 285 E N -0.138 120.068 120.200 0.009 0.000 2.072 285 E HA -0.161 4.189 4.350 0.000 0.000 0.191 285 E C 2.319 178.925 176.600 0.010 0.000 0.985 285 E CA 1.090 57.496 56.400 0.011 0.000 0.801 285 E CB -0.219 29.489 29.700 0.015 0.000 0.750 285 E HN 0.423 nan 8.360 nan 0.000 0.452 286 L N 0.326 121.555 121.223 0.010 0.000 2.093 286 L HA -0.057 4.283 4.340 0.000 0.000 0.208 286 L C 1.096 177.969 176.870 0.006 0.000 1.085 286 L CA 1.018 55.863 54.840 0.009 0.000 0.755 286 L CB -0.603 41.461 42.059 0.008 0.000 0.904 286 L HN 0.331 nan 8.230 nan 0.000 0.435 287 N N 0.111 118.813 118.700 0.004 0.000 2.705 287 N HA -0.238 4.502 4.740 0.000 0.000 0.255 287 N C 0.873 176.384 175.510 0.001 0.000 1.008 287 N CA 0.078 53.130 53.050 0.002 0.000 0.742 287 N CB -0.644 37.844 38.487 0.002 0.000 0.906 287 N HN 0.606 nan 8.380 nan 0.000 0.541 288 G N -0.210 108.590 108.800 -0.000 0.000 2.175 288 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 288 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 288 G C 0.854 175.754 174.900 0.000 0.000 0.979 288 G CA 0.776 45.875 45.100 -0.002 0.000 0.663 288 G HN 0.649 nan 8.290 nan 0.000 0.533 289 R N -0.676 119.826 120.500 0.003 0.000 2.189 289 R HA 0.269 4.609 4.340 0.000 0.000 0.218 289 R C 0.833 177.139 176.300 0.010 0.000 1.074 289 R CA 1.497 57.600 56.100 0.006 0.000 0.991 289 R CB -0.130 30.174 30.300 0.007 0.000 0.883 289 R HN 0.848 nan 8.270 nan 0.000 0.457 290 L N -3.240 117.988 121.223 0.008 0.000 2.592 290 L HA 0.507 4.847 4.340 0.000 0.000 0.258 290 L C -2.992 173.876 176.870 -0.003 0.000 0.926 290 L CA -2.498 52.348 54.840 0.009 0.000 0.885 290 L CB 1.478 43.550 42.059 0.021 0.000 1.380 290 L HN -0.236 nan 8.230 nan 0.000 0.415 291 P HA 0.299 nan 4.420 nan 0.000 0.268 291 P C -0.837 176.436 177.300 -0.045 0.000 1.208 291 P CA 0.241 63.319 63.100 -0.037 0.000 0.777 291 P CB 1.093 32.760 31.700 -0.055 0.000 0.875 292 I N 2.303 122.841 120.570 -0.054 0.000 2.465 292 I HA 0.369 4.539 4.170 0.000 0.000 0.291 292 I C 0.343 176.415 176.117 -0.074 0.000 1.014 292 I CA -0.957 60.313 61.300 -0.049 0.000 1.093 292 I CB 1.732 39.715 38.000 -0.027 0.000 1.267 292 I HN 0.151 nan 8.210 nan 0.000 0.431 293 I N 5.200 125.726 120.570 -0.073 0.000 2.307 293 I HA 0.336 4.506 4.170 0.000 0.000 0.289 293 I C 0.686 176.785 176.117 -0.029 0.000 1.021 293 I CA -0.268 60.982 61.300 -0.082 0.000 1.224 293 I CB 1.375 39.318 38.000 -0.095 0.000 1.376 293 I HN 0.629 nan 8.210 nan 0.000 0.470 294 G N 5.478 114.265 108.800 -0.021 0.000 2.338 294 G HA2 0.521 4.481 3.960 0.000 0.000 0.298 294 G HA3 0.521 4.481 3.960 0.000 0.000 0.298 294 G C -1.067 173.851 174.900 0.030 0.000 1.140 294 G CA -0.303 44.801 45.100 0.007 0.000 0.860 294 G HN 0.408 nan 8.290 nan 0.000 0.470 295 V N 1.411 121.352 119.914 0.045 0.000 3.012 295 V HA 0.938 5.058 4.120 0.000 0.000 0.307 295 V C -0.175 175.959 176.094 0.067 0.000 1.166 295 V CA 0.457 62.798 62.300 0.069 0.000 0.974 295 V CB 1.939 33.813 31.823 0.085 0.000 1.040 295 V HN 2.013 nan 8.190 nan 0.000 0.428 296 G N 3.368 112.215 108.800 0.079 0.000 2.486 296 G HA2 0.529 4.489 3.960 0.000 0.000 0.220 296 G HA3 0.529 4.489 3.960 0.000 0.000 0.220 296 G C 0.660 175.601 174.900 0.067 0.000 1.313 296 G CA 0.319 45.460 45.100 0.068 0.000 1.187 296 G HN 2.331 nan 8.290 nan 0.000 0.599 297 G N 0.493 109.342 108.800 0.082 0.000 2.155 297 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 297 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 297 G C 0.686 175.636 174.900 0.083 0.000 0.983 297 G CA 0.445 45.590 45.100 0.075 0.000 0.676 297 G HN 1.495 nan 8.290 nan 0.000 0.528 298 I N 1.908 122.538 120.570 0.100 0.000 2.578 298 I HA 0.180 4.350 4.170 0.000 0.000 0.286 298 I C 0.725 176.915 176.117 0.121 0.000 1.126 298 I CA 0.752 62.111 61.300 0.099 0.000 1.380 298 I CB 0.535 38.596 38.000 0.101 0.000 1.408 298 I HN 0.296 nan 8.210 nan 0.000 0.532 299 D N 3.575 124.034 120.400 0.099 0.000 2.599 299 D HA 0.135 4.775 4.640 0.000 0.000 0.249 299 D C -0.099 176.256 176.300 0.091 0.000 1.313 299 D CA -0.232 53.835 54.000 0.111 0.000 0.815 299 D CB 0.367 41.223 40.800 0.094 0.000 1.077 299 D HN 0.451 nan 8.370 nan 0.000 0.492 300 S N -2.253 113.495 115.700 0.080 0.000 2.611 300 S HA 0.183 4.653 4.470 0.000 0.000 0.270 300 S C 0.359 174.998 174.600 0.064 0.000 1.131 300 S CA -0.213 58.029 58.200 0.069 0.000 0.826 300 S CB 1.251 64.483 63.200 0.054 0.000 1.095 300 S HN -0.036 nan 8.310 nan 0.000 0.461 301 V N 1.264 121.218 119.914 0.066 0.000 2.332 301 V HA -0.103 4.017 4.120 0.000 0.000 0.248 301 V C 1.901 178.026 176.094 0.051 0.000 1.055 301 V CA 1.948 64.290 62.300 0.070 0.000 1.038 301 V CB -0.894 30.986 31.823 0.096 0.000 0.651 301 V HN 0.791 nan 8.190 nan 0.000 0.450 302 I N 0.698 121.291 120.570 0.038 0.000 2.315 302 I HA -0.128 4.042 4.170 0.000 0.000 0.248 302 I C 2.782 178.918 176.117 0.030 0.000 1.117 302 I CA 1.826 63.143 61.300 0.028 0.000 1.404 302 I CB -1.862 36.149 38.000 0.019 0.000 1.071 302 I HN 0.419 nan 8.210 nan 0.000 0.419 303 A N 0.823 123.664 122.820 0.036 0.000 1.972 303 A HA -0.081 4.239 4.320 0.000 0.000 0.219 303 A C 2.556 180.163 177.584 0.040 0.000 1.169 303 A CA 1.793 53.852 52.037 0.038 0.000 0.635 303 A CB -0.593 18.434 19.000 0.046 0.000 0.810 303 A HN 0.408 nan 8.150 nan 0.000 0.446 304 A N -0.233 122.613 122.820 0.045 0.000 1.897 304 A HA -0.101 4.219 4.320 0.000 0.000 0.215 304 A C 2.220 179.822 177.584 0.030 0.000 1.181 304 A CA 1.296 53.358 52.037 0.042 0.000 0.620 304 A CB -0.419 18.610 19.000 0.048 0.000 0.821 304 A HN 0.512 nan 8.150 nan 0.000 0.443 305 R N -0.303 120.215 120.500 0.030 0.000 2.148 305 R HA -0.099 4.241 4.340 0.000 0.000 0.227 305 R C 1.950 178.260 176.300 0.017 0.000 1.103 305 R CA 1.359 57.473 56.100 0.023 0.000 0.983 305 R CB -0.219 30.096 30.300 0.024 0.000 0.874 305 R HN 0.678 nan 8.270 nan 0.000 0.451 306 E N 0.378 120.590 120.200 0.019 0.000 2.072 306 E HA -0.134 4.216 4.350 0.000 0.000 0.191 306 E C 1.845 178.453 176.600 0.014 0.000 0.985 306 E CA 0.803 57.213 56.400 0.016 0.000 0.801 306 E CB 0.174 29.884 29.700 0.018 0.000 0.750 306 E HN 0.120 nan 8.360 nan 0.000 0.452 307 K N 0.605 121.015 120.400 0.016 0.000 2.057 307 K HA -0.115 4.205 4.320 0.000 0.000 0.207 307 K C 2.093 178.695 176.600 0.004 0.000 1.049 307 K CA 0.760 57.055 56.287 0.013 0.000 0.931 307 K CB -0.163 32.348 32.500 0.018 0.000 0.714 307 K HN 0.167 nan 8.250 nan 0.000 0.440 308 I N 1.162 121.734 120.570 0.003 0.000 2.179 308 I HA -0.191 3.979 4.170 0.000 0.000 0.242 308 I C 2.432 178.547 176.117 -0.003 0.000 1.088 308 I CA 1.135 62.432 61.300 -0.005 0.000 1.357 308 I CB -1.449 36.549 38.000 -0.003 0.000 1.051 308 I HN 0.014 nan 8.210 nan 0.000 0.409 309 A N 0.769 123.590 122.820 0.002 0.000 1.972 309 A HA -0.043 4.277 4.320 0.000 0.000 0.219 309 A C 2.423 180.008 177.584 0.002 0.000 1.169 309 A CA 1.616 53.655 52.037 0.003 0.000 0.635 309 A CB -0.615 18.388 19.000 0.006 0.000 0.810 309 A HN 0.413 nan 8.150 nan 0.000 0.446 310 A N -2.010 120.812 122.820 0.003 0.000 2.168 310 A HA 0.387 4.707 4.320 0.000 0.000 0.215 310 A C 1.680 179.264 177.584 0.000 0.000 1.152 310 A CA 1.479 53.518 52.037 0.003 0.000 0.716 310 A CB -0.597 18.407 19.000 0.006 0.000 0.794 310 A HN 1.752 nan 8.150 nan 0.000 0.465 311 G N -2.952 105.846 108.800 -0.004 0.000 2.234 311 G HA2 0.260 4.220 3.960 0.000 0.000 0.153 311 G HA3 0.260 4.220 3.960 0.000 0.000 0.153 311 G C 0.219 175.109 174.900 -0.017 0.000 1.013 311 G CA -0.014 45.081 45.100 -0.008 0.000 0.712 311 G HN 1.333 nan 8.290 nan 0.000 0.491 312 A N 0.385 123.193 122.820 -0.019 0.000 2.327 312 A HA 0.801 5.121 4.320 0.000 0.000 0.283 312 A C 1.305 178.859 177.584 -0.050 0.000 1.127 312 A CA 0.883 52.899 52.037 -0.034 0.000 0.810 312 A CB 0.964 19.948 19.000 -0.027 0.000 1.066 312 A HN 0.710 nan 8.150 nan 0.000 0.492 313 S N 0.790 116.443 115.700 -0.079 0.000 2.470 313 S HA 0.273 4.743 4.470 0.000 0.000 0.222 313 S C 0.399 174.912 174.600 -0.146 0.000 1.024 313 S CA 0.469 58.607 58.200 -0.103 0.000 0.931 313 S CB -0.283 62.844 63.200 -0.121 0.000 0.791 313 S HN 0.575 nan 8.310 nan 0.000 0.513 314 L N 0.688 121.812 121.223 -0.165 0.000 2.409 314 L HA 0.727 5.067 4.340 0.000 0.000 0.255 314 L C -1.070 175.742 176.870 -0.097 0.000 1.027 314 L CA -1.100 53.628 54.840 -0.187 0.000 0.834 314 L CB 2.180 44.016 42.059 -0.371 0.000 1.426 314 L HN -0.026 nan 8.230 nan 0.000 0.411 315 V N -1.464 118.420 119.914 -0.050 0.000 3.078 315 V HA 0.700 4.820 4.120 0.000 0.000 0.311 315 V C -1.264 174.860 176.094 0.051 0.000 1.138 315 V CA -0.559 61.745 62.300 0.007 0.000 1.007 315 V CB 2.031 33.870 31.823 0.027 0.000 1.045 315 V HN 0.869 nan 8.190 nan 0.000 0.432 316 Q N 2.062 121.909 119.800 0.079 0.000 2.451 316 Q HA 0.831 5.171 4.340 0.000 0.000 0.281 316 Q C -1.144 174.943 176.000 0.145 0.000 1.099 316 Q CA -0.818 55.053 55.803 0.114 0.000 0.806 316 Q CB 3.222 32.021 28.738 0.101 0.000 1.419 316 Q HN 0.971 nan 8.270 nan 0.000 0.427 317 I N -2.501 118.176 120.570 0.179 0.000 2.865 317 I HA 0.539 4.709 4.170 0.000 0.000 0.302 317 I C -1.305 174.979 176.117 0.280 0.000 1.140 317 I CA -0.640 60.802 61.300 0.236 0.000 1.021 317 I CB 1.961 40.121 38.000 0.266 0.000 1.233 317 I HN 0.754 nan 8.210 nan 0.000 0.427 318 Y N 2.403 122.826 120.300 0.204 0.000 3.261 318 Y HA 0.193 4.743 4.550 0.000 0.000 0.157 318 Y C 2.021 178.099 175.900 0.296 0.000 0.889 318 Y CA 1.231 59.466 58.100 0.226 0.000 1.869 318 Y CB -0.238 38.309 38.460 0.145 0.000 1.379 318 Y HN 0.619 nan 8.280 nan 0.000 0.306 319 S N 0.766 116.813 115.700 0.580 0.000 2.380 319 S HA -0.200 4.270 4.470 0.000 0.000 0.229 319 S C 2.050 176.982 174.600 0.554 0.000 1.043 319 S CA 1.764 60.251 58.200 0.479 0.000 1.038 319 S CB -1.116 62.277 63.200 0.321 0.000 0.872 319 S HN 0.732 nan 8.310 nan 0.000 0.456 320 G N 0.450 109.516 108.800 0.444 0.000 2.432 320 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 320 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 320 G C 1.198 176.343 174.900 0.408 0.000 1.135 320 G CA 0.636 45.972 45.100 0.394 0.000 0.767 320 G HN 0.495 nan 8.290 nan 0.000 0.550 321 F N 1.446 121.549 119.950 0.255 0.000 2.171 321 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 321 F C 2.368 178.259 175.800 0.152 0.000 1.090 321 F CA 0.614 58.717 58.000 0.171 0.000 1.293 321 F CB -0.164 38.962 39.000 0.210 0.000 1.013 321 F HN 0.113 nan 8.300 nan 0.000 0.486 322 I N -1.246 119.428 120.570 0.174 0.000 2.353 322 I HA -0.283 3.887 4.170 0.000 0.000 0.248 322 I C 1.970 178.122 176.117 0.058 0.000 1.119 322 I CA 1.237 62.558 61.300 0.036 0.000 1.417 322 I CB -0.528 37.524 38.000 0.085 0.000 1.078 322 I HN 0.019 nan 8.210 nan 0.000 0.421 323 F N 0.745 120.846 119.950 0.251 0.000 2.512 323 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 323 F C 2.029 177.951 175.800 0.203 0.000 1.110 323 F CA 0.874 59.027 58.000 0.256 0.000 1.446 323 F CB 0.052 39.192 39.000 0.232 0.000 1.092 323 F HN -0.123 nan 8.300 nan 0.000 0.554 324 K N -0.603 119.948 120.400 0.251 0.000 2.438 324 K HA 0.336 4.656 4.320 0.000 0.000 0.206 324 K C 0.955 177.321 176.600 -0.390 0.000 1.081 324 K CA 0.385 56.725 56.287 0.089 0.000 1.053 324 K CB 0.963 33.530 32.500 0.112 0.000 0.908 324 K HN 0.191 nan 8.250 nan 0.000 0.556 325 G N 2.301 110.567 108.800 -0.890 0.000 2.692 325 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 325 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 325 G C -2.115 172.478 174.900 -0.512 0.000 1.340 325 G CA -0.316 43.849 45.100 -1.557 0.000 0.896 325 G HN -0.070 nan 8.290 nan 0.000 0.570 326 P HA -0.044 nan 4.420 nan 0.000 0.216 326 P C -1.116 176.166 177.300 -0.030 0.000 1.153 326 P CA 2.716 65.842 63.100 0.042 0.000 0.858 326 P CB -0.514 31.195 31.700 0.015 0.000 0.789 327 P HA -0.179 nan 4.420 nan 0.000 0.217 327 P C 1.677 178.972 177.300 -0.009 0.000 1.148 327 P CA 1.152 64.236 63.100 -0.027 0.000 0.834 327 P CB -0.457 31.234 31.700 -0.015 0.000 0.783 328 L N -1.091 120.133 121.223 0.002 0.000 2.046 328 L HA -0.185 4.155 4.340 0.000 0.000 0.208 328 L C 2.185 179.050 176.870 -0.008 0.000 1.077 328 L CA 1.741 56.604 54.840 0.038 0.000 0.747 328 L CB -0.606 41.514 42.059 0.102 0.000 0.896 328 L HN -0.041 nan 8.230 nan 0.000 0.432 329 I N -0.171 120.351 120.570 -0.080 0.000 2.163 329 I HA -0.382 3.788 4.170 0.000 0.000 0.243 329 I C 2.629 178.638 176.117 -0.180 0.000 1.085 329 I CA 1.504 62.649 61.300 -0.257 0.000 1.347 329 I CB -0.409 37.260 38.000 -0.551 0.000 1.044 329 I HN 0.265 nan 8.210 nan 0.000 0.408 330 K N 1.163 121.488 120.400 -0.124 0.000 2.002 330 K HA -0.222 4.098 4.320 0.000 0.000 0.209 330 K C 2.030 178.584 176.600 -0.077 0.000 1.048 330 K CA 1.743 57.973 56.287 -0.095 0.000 0.930 330 K CB -0.034 32.430 32.500 -0.059 0.000 0.714 330 K HN 0.298 nan 8.250 nan 0.000 0.438 331 E N 0.544 120.735 120.200 -0.015 0.000 2.038 331 E HA -0.221 4.129 4.350 0.000 0.000 0.195 331 E C 2.097 178.730 176.600 0.055 0.000 1.000 331 E CA 1.786 58.227 56.400 0.069 0.000 0.803 331 E CB -0.170 29.599 29.700 0.115 0.000 0.750 331 E HN 0.340 nan 8.360 nan 0.000 0.448 332 I N 0.706 121.291 120.570 0.026 0.000 2.163 332 I HA -0.266 3.904 4.170 0.000 0.000 0.243 332 I C 2.354 178.465 176.117 -0.010 0.000 1.085 332 I CA 0.949 62.265 61.300 0.027 0.000 1.347 332 I CB -0.280 37.733 38.000 0.021 0.000 1.044 332 I HN 0.023 nan 8.210 nan 0.000 0.408 333 V N 0.227 120.107 119.914 -0.056 0.000 2.427 333 V HA -0.224 3.896 4.120 0.000 0.000 0.248 333 V C 2.430 178.463 176.094 -0.101 0.000 1.051 333 V CA 2.221 64.483 62.300 -0.063 0.000 1.048 333 V CB -0.932 30.845 31.823 -0.076 0.000 0.666 333 V HN 0.456 nan 8.190 nan 0.000 0.456 334 T N -0.992 113.447 114.554 -0.191 0.000 2.857 334 T HA -0.113 4.237 4.350 0.000 0.000 0.266 334 T C 1.583 176.032 174.700 -0.420 0.000 1.048 334 T CA 1.380 63.266 62.100 -0.357 0.000 1.139 334 T CB -0.225 68.296 68.868 -0.577 0.000 0.874 334 T HN 0.577 nan 8.240 nan 0.000 0.455 335 H N -0.900 118.171 119.070 0.002 0.000 2.827 335 H HA 0.435 4.991 4.556 -0.000 0.000 0.269 335 H C 1.034 176.366 175.328 0.006 0.000 1.031 335 H CA -0.505 55.546 56.048 0.005 0.000 1.202 335 H CB 0.312 30.078 29.762 0.007 0.000 1.511 335 H HN 0.334 nan 8.280 nan 0.000 0.517 336 I N 0.000 120.621 120.570 0.084 0.000 2.984 336 I HA 0.000 4.170 4.170 0.000 0.000 0.288 336 I CA 0.000 61.335 61.300 0.059 0.000 1.566 336 I CB 0.000 38.021 38.000 0.034 0.000 1.214 336 I HN 0.000 nan 8.210 nan 0.000 0.494