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 1t8r_1_B DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.809 176.870 -0.101 0.000 1.165 8 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 8 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 9 T N 1.445 115.891 114.554 -0.180 0.000 2.902 9 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 9 T C -2.186 172.292 174.700 -0.369 0.000 0.992 9 T CA -1.597 60.216 62.100 -0.478 0.000 1.015 9 T CB 1.540 70.215 68.868 -0.322 0.000 1.044 9 T HN 0.474 nan 8.240 nan 0.000 0.520 10 P HA -0.166 nan 4.420 nan 0.000 0.214 10 P C 1.756 178.976 177.300 -0.134 0.000 1.169 10 P CA 2.111 65.069 63.100 -0.237 0.000 0.908 10 P CB -0.360 31.212 31.700 -0.214 0.000 0.791 11 A N -0.669 122.082 122.820 -0.116 0.000 1.940 11 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 11 A C 2.225 179.783 177.584 -0.044 0.000 1.176 11 A CA 1.895 53.897 52.037 -0.059 0.000 0.631 11 A CB -1.342 17.632 19.000 -0.042 0.000 0.814 11 A HN 0.261 nan 8.150 nan 0.000 0.446 12 Q N -0.759 119.005 119.800 -0.060 0.000 2.046 12 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 12 Q C 2.497 178.484 176.000 -0.022 0.000 0.975 12 Q CA 1.280 57.063 55.803 -0.033 0.000 0.836 12 Q CB -0.410 28.306 28.738 -0.037 0.000 0.896 12 Q HN 0.672 nan 8.270 nan 0.000 0.428 13 A N 1.267 124.061 122.820 -0.043 0.000 1.908 13 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 13 A C 2.128 179.719 177.584 0.011 0.000 1.181 13 A CA 1.239 53.266 52.037 -0.018 0.000 0.627 13 A CB -0.791 18.190 19.000 -0.032 0.000 0.818 13 A HN 0.280 nan 8.150 nan 0.000 0.445 14 L N -0.540 120.684 121.223 0.002 0.000 2.046 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 14 L C 2.144 179.037 176.870 0.039 0.000 1.077 14 L CA 1.530 56.384 54.840 0.024 0.000 0.747 14 L CB -0.732 41.333 42.059 0.010 0.000 0.896 14 L HN 0.344 nan 8.230 nan 0.000 0.432 15 D N 0.056 120.472 120.400 0.028 0.000 2.117 15 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 15 D C 2.107 178.438 176.300 0.051 0.000 0.987 15 D CA 1.196 55.218 54.000 0.037 0.000 0.829 15 D CB -0.039 40.776 40.800 0.025 0.000 0.961 15 D HN 0.239 nan 8.370 nan 0.000 0.460 16 K N 0.452 120.879 120.400 0.046 0.000 2.148 16 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 16 K C 2.284 178.933 176.600 0.082 0.000 1.050 16 K CA 0.376 56.697 56.287 0.057 0.000 0.942 16 K CB -0.005 32.522 32.500 0.045 0.000 0.724 16 K HN 0.067 nan 8.250 nan 0.000 0.446 17 L N 0.852 122.127 121.223 0.086 0.000 2.005 17 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 17 L C 2.211 179.177 176.870 0.161 0.000 1.072 17 L CA 1.281 56.191 54.840 0.117 0.000 0.744 17 L CB -0.489 41.628 42.059 0.097 0.000 0.895 17 L HN 0.257 nan 8.230 nan 0.000 0.433 18 D N 0.028 120.511 120.400 0.138 0.000 2.116 18 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 18 D C 2.118 178.519 176.300 0.168 0.000 0.998 18 D CA 1.691 55.791 54.000 0.167 0.000 0.836 18 D CB 0.109 40.977 40.800 0.114 0.000 0.951 18 D HN 0.348 nan 8.370 nan 0.000 0.449 19 A N 0.977 123.867 122.820 0.118 0.000 1.851 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 19 A C 2.524 180.171 177.584 0.104 0.000 1.195 19 A CA 1.133 53.225 52.037 0.093 0.000 0.622 19 A CB -0.994 18.047 19.000 0.070 0.000 0.831 19 A HN 0.234 nan 8.150 nan 0.000 0.444 20 L N -2.107 119.189 121.223 0.123 0.000 2.079 20 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 20 L C 2.621 179.590 176.870 0.165 0.000 1.081 20 L CA 1.866 56.784 54.840 0.130 0.000 0.752 20 L CB -0.617 41.526 42.059 0.140 0.000 0.896 20 L HN 0.618 nan 8.230 nan 0.000 0.433 21 Y N 1.121 121.473 120.300 0.086 0.000 2.070 21 Y HA -0.255 4.295 4.550 -0.000 0.000 0.279 21 Y C 2.674 178.613 175.900 0.064 0.000 1.134 21 Y CA 1.611 59.765 58.100 0.089 0.000 1.113 21 Y CB -0.249 38.279 38.460 0.115 0.000 0.981 21 Y HN 0.108 nan 8.280 nan 0.000 0.487 22 E N 0.403 120.578 120.200 -0.042 0.000 2.070 22 E HA -0.345 4.005 4.350 -0.000 0.000 0.197 22 E C 2.189 178.720 176.600 -0.115 0.000 1.004 22 E CA 1.758 58.078 56.400 -0.134 0.000 0.805 22 E CB -0.650 29.051 29.700 0.003 0.000 0.744 22 E HN 0.700 nan 8.360 nan 0.000 0.451 23 Q N 0.550 120.331 119.800 -0.032 0.000 2.077 23 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 23 Q C 2.263 178.260 176.000 -0.006 0.000 0.989 23 Q CA 2.152 57.953 55.803 -0.004 0.000 0.853 23 Q CB 0.002 28.758 28.738 0.029 0.000 0.907 23 Q HN 0.085 nan 8.270 nan 0.000 0.418 24 S N -0.217 115.471 115.700 -0.021 0.000 2.368 24 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 24 S C 1.891 176.462 174.600 -0.049 0.000 1.029 24 S CA 1.106 59.317 58.200 0.018 0.000 0.988 24 S CB -0.385 62.828 63.200 0.021 0.000 0.838 24 S HN 0.522 nan 8.310 nan 0.000 0.462 25 V N 1.612 121.385 119.914 -0.234 0.000 2.407 25 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 25 V C 1.932 177.946 176.094 -0.135 0.000 1.055 25 V CA 1.769 63.919 62.300 -0.249 0.000 1.049 25 V CB -0.603 30.967 31.823 -0.422 0.000 0.662 25 V HN 0.350 nan 8.190 nan 0.000 0.455 26 V N 0.962 120.817 119.914 -0.098 0.000 2.343 26 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 26 V C 3.044 179.144 176.094 0.010 0.000 1.051 26 V CA 2.148 64.422 62.300 -0.043 0.000 1.036 26 V CB -1.336 30.472 31.823 -0.026 0.000 0.654 26 V HN 0.701 nan 8.190 nan 0.000 0.451 27 A N -0.688 122.172 122.820 0.068 0.000 1.902 27 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 27 A C 2.269 180.001 177.584 0.248 0.000 1.181 27 A CA 1.731 53.885 52.037 0.195 0.000 0.623 27 A CB -0.487 18.677 19.000 0.272 0.000 0.818 27 A HN 0.471 nan 8.150 nan 0.000 0.443 28 L N -1.138 120.103 121.223 0.031 0.000 2.056 28 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 28 L C 2.877 179.598 176.870 -0.248 0.000 1.078 28 L CA 1.225 55.816 54.840 -0.415 0.000 0.749 28 L CB -0.309 41.459 42.059 -0.484 0.000 0.901 28 L HN 0.401 nan 8.230 nan 0.000 0.433 29 R N -0.355 120.063 120.500 -0.137 0.000 2.083 29 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 29 R C 1.997 178.252 176.300 -0.076 0.000 1.137 29 R CA 1.894 57.926 56.100 -0.113 0.000 0.951 29 R CB -0.375 29.879 30.300 -0.076 0.000 0.851 29 R HN 0.385 nan 8.270 nan 0.000 0.434 30 N N 0.591 119.284 118.700 -0.012 0.000 2.018 30 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 30 N C 1.694 177.240 175.510 0.061 0.000 1.043 30 N CA 1.877 54.946 53.050 0.031 0.000 0.856 30 N CB -0.542 37.987 38.487 0.069 0.000 1.042 30 N HN 0.247 nan 8.380 nan 0.000 0.423 31 A N 0.746 123.649 122.820 0.138 0.000 1.927 31 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 31 A C 2.271 179.940 177.584 0.141 0.000 1.185 31 A CA 1.435 53.638 52.037 0.277 0.000 0.639 31 A CB -0.916 18.425 19.000 0.569 0.000 0.820 31 A HN 0.323 nan 8.150 nan 0.000 0.451 32 I N -0.700 119.760 120.570 -0.183 0.000 2.202 32 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 32 I C 2.757 178.790 176.117 -0.141 0.000 1.091 32 I CA 1.027 62.071 61.300 -0.427 0.000 1.368 32 I CB -0.832 36.861 38.000 -0.512 0.000 1.058 32 I HN 0.398 nan 8.210 nan 0.000 0.410 33 G N 1.356 110.108 108.800 -0.081 0.000 2.459 33 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 33 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 33 G C 1.422 176.322 174.900 0.001 0.000 1.183 33 G CA 0.964 46.041 45.100 -0.039 0.000 0.776 33 G HN 0.308 nan 8.290 nan 0.000 0.552 34 N N -0.093 118.635 118.700 0.047 0.000 2.069 34 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 34 N C 1.880 177.438 175.510 0.080 0.000 1.031 34 N CA 1.399 54.489 53.050 0.067 0.000 0.852 34 N CB -0.678 37.874 38.487 0.108 0.000 1.018 34 N HN 0.481 nan 8.380 nan 0.000 0.423 35 Y N 1.541 121.873 120.300 0.053 0.000 2.224 35 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 35 Y C 2.161 178.066 175.900 0.008 0.000 1.146 35 Y CA 1.235 59.381 58.100 0.078 0.000 1.182 35 Y CB -0.285 38.294 38.460 0.198 0.000 0.983 35 Y HN -0.003 nan 8.280 nan 0.000 0.524 36 I N -0.549 119.979 120.570 -0.070 0.000 2.286 36 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 36 I C 2.496 178.528 176.117 -0.142 0.000 1.104 36 I CA 1.750 62.970 61.300 -0.133 0.000 1.397 36 I CB -0.763 37.200 38.000 -0.061 0.000 1.072 36 I HN 0.340 nan 8.210 nan 0.000 0.417 37 T N -1.947 112.551 114.554 -0.093 0.000 2.812 37 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 37 T C 1.821 176.467 174.700 -0.090 0.000 1.042 37 T CA 1.458 63.513 62.100 -0.076 0.000 1.140 37 T CB -0.282 68.559 68.868 -0.045 0.000 0.870 37 T HN 0.441 nan 8.240 nan 0.000 0.445 38 S N -0.009 115.630 115.700 -0.101 0.000 2.891 38 S HA 0.596 5.066 4.470 -0.000 0.000 0.247 38 S C 1.801 176.309 174.600 -0.153 0.000 1.063 38 S CA 0.437 58.578 58.200 -0.097 0.000 0.857 38 S CB 0.153 63.322 63.200 -0.053 0.000 0.800 38 S HN 1.246 nan 8.310 nan 0.000 0.540 39 G N 1.099 109.782 108.800 -0.195 0.000 2.276 39 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.177 39 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.177 39 G C -0.336 174.536 174.900 -0.046 0.000 1.017 39 G CA -0.103 44.825 45.100 -0.285 0.000 0.750 39 G HN 0.619 nan 8.290 nan 0.000 0.506 40 E N 0.630 120.846 120.200 0.026 0.000 2.384 40 E HA 0.447 4.797 4.350 -0.000 0.000 0.266 40 E C -0.355 176.360 176.600 0.191 0.000 1.012 40 E CA -0.343 56.105 56.400 0.081 0.000 0.901 40 E CB 0.403 30.140 29.700 0.062 0.000 0.967 40 E HN 0.101 nan 8.360 nan 0.000 0.435 41 L N 6.009 127.276 121.223 0.074 0.000 2.331 41 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 41 L C -2.071 174.789 176.870 -0.017 0.000 1.022 41 L CA -1.965 52.867 54.840 -0.013 0.000 0.812 41 L CB 0.972 42.895 42.059 -0.227 0.000 1.257 41 L HN 0.590 nan 8.230 nan 0.000 0.435 42 P HA 0.164 nan 4.420 nan 0.000 0.272 42 P C -1.331 175.924 177.300 -0.075 0.000 1.230 42 P CA -0.506 62.598 63.100 0.007 0.000 0.788 42 P CB 0.327 32.083 31.700 0.093 0.000 0.949 43 D N 1.724 122.077 120.400 -0.078 0.000 2.295 43 D HA -0.004 4.636 4.640 -0.000 0.000 0.248 43 D C 0.564 176.799 176.300 -0.107 0.000 1.154 43 D CA -0.341 53.609 54.000 -0.083 0.000 0.857 43 D CB 0.900 41.661 40.800 -0.064 0.000 1.117 43 D HN 0.213 nan 8.370 nan 0.000 0.468 44 E N 2.404 122.550 120.200 -0.091 0.000 2.284 44 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 44 E C 1.273 177.821 176.600 -0.086 0.000 1.008 44 E CA 0.900 57.249 56.400 -0.085 0.000 0.829 44 E CB -0.175 29.493 29.700 -0.054 0.000 0.744 44 E HN 0.655 nan 8.360 nan 0.000 0.491 45 N N 0.549 119.202 118.700 -0.078 0.000 2.135 45 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 45 N C 1.653 177.109 175.510 -0.089 0.000 1.027 45 N CA 1.588 54.596 53.050 -0.069 0.000 0.849 45 N CB -0.134 38.321 38.487 -0.053 0.000 1.002 45 N HN 0.111 nan 8.380 nan 0.000 0.425 46 A N 0.551 123.302 122.820 -0.115 0.000 1.969 46 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 46 A C 2.192 179.656 177.584 -0.201 0.000 1.169 46 A CA 0.991 52.944 52.037 -0.140 0.000 0.635 46 A CB -0.421 18.488 19.000 -0.151 0.000 0.810 46 A HN 0.324 nan 8.150 nan 0.000 0.445 47 R N -0.270 120.077 120.500 -0.255 0.000 2.073 47 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 47 R C 1.877 178.088 176.300 -0.147 0.000 1.134 47 R CA 1.312 57.234 56.100 -0.296 0.000 0.952 47 R CB -0.247 29.889 30.300 -0.273 0.000 0.850 47 R HN 0.241 nan 8.270 nan 0.000 0.433 48 K N 0.646 120.986 120.400 -0.101 0.000 2.281 48 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 48 K C 1.864 178.433 176.600 -0.052 0.000 1.046 48 K CA 1.162 57.413 56.287 -0.059 0.000 0.938 48 K CB -0.033 32.438 32.500 -0.048 0.000 0.737 48 K HN 0.102 nan 8.250 nan 0.000 0.458 49 Q N -0.232 119.528 119.800 -0.067 0.000 2.425 49 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 49 Q C 0.293 176.270 176.000 -0.038 0.000 0.933 49 Q CA 0.758 56.532 55.803 -0.048 0.000 0.939 49 Q CB 0.388 29.094 28.738 -0.053 0.000 1.044 49 Q HN 0.421 nan 8.270 nan 0.000 0.513 50 G N -0.016 108.753 108.800 -0.051 0.000 2.215 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.198 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.198 50 G C 0.355 175.237 174.900 -0.031 0.000 1.047 50 G CA 0.244 45.335 45.100 -0.015 0.000 0.747 50 G HN 0.343 nan 8.290 nan 0.000 0.495 51 L N -0.820 120.317 121.223 -0.144 0.000 1.994 51 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 51 L C 1.996 178.878 176.870 0.019 0.000 1.071 51 L CA 1.764 56.476 54.840 -0.213 0.000 0.745 51 L CB -0.117 41.568 42.059 -0.623 0.000 0.892 51 L HN 0.453 nan 8.230 nan 0.000 0.431 52 F N -0.822 119.143 119.950 0.025 0.000 2.819 52 F HA 0.206 4.733 4.527 -0.000 0.000 0.294 52 F C 0.181 175.980 175.800 -0.001 0.000 1.166 52 F CA -0.810 57.198 58.000 0.012 0.000 1.374 52 F CB 0.502 39.533 39.000 0.052 0.000 0.956 52 F HN -0.201 nan 8.300 nan 0.000 0.509 53 V N 0.461 120.480 119.914 0.175 0.000 2.532 53 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 53 V C -0.096 176.111 176.094 0.189 0.000 1.041 53 V CA -0.895 61.507 62.300 0.170 0.000 0.926 53 V CB 1.198 33.109 31.823 0.146 0.000 0.992 53 V HN 0.124 nan 8.190 nan 0.000 0.457 54 Y N 5.515 125.957 120.300 0.237 0.000 2.397 54 Y HA 0.225 4.775 4.550 -0.000 0.000 0.335 54 Y C -1.751 174.268 175.900 0.199 0.000 1.213 54 Y CA -1.396 56.858 58.100 0.256 0.000 1.391 54 Y CB 0.268 38.867 38.460 0.231 0.000 1.293 54 Y HN 0.490 nan 8.280 nan 0.000 0.557 55 P HA 0.050 nan 4.420 nan 0.000 0.273 55 P C -0.931 176.488 177.300 0.198 0.000 1.250 55 P CA -0.260 62.984 63.100 0.240 0.000 0.793 55 P CB 0.769 32.599 31.700 0.217 0.000 1.011 56 S N 0.589 116.373 115.700 0.140 0.000 2.557 56 S HA 0.620 5.090 4.470 -0.000 0.000 0.291 56 S C -1.500 173.147 174.600 0.078 0.000 1.116 56 S CA -0.607 57.657 58.200 0.108 0.000 0.992 56 S CB 0.067 63.331 63.200 0.106 0.000 1.028 56 S HN 0.283 nan 8.310 nan 0.000 0.484 57 L N 4.727 125.983 121.223 0.055 0.000 2.313 57 L HA 0.759 5.099 4.340 -0.000 0.000 0.283 57 L C -0.703 176.183 176.870 0.027 0.000 1.013 57 L CA 0.338 55.203 54.840 0.042 0.000 0.816 57 L CB 1.743 43.831 42.059 0.048 0.000 1.236 57 L HN 0.696 nan 8.230 nan 0.000 0.419 58 T N 4.356 118.934 114.554 0.041 0.000 2.848 58 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 58 T C -0.970 173.782 174.700 0.087 0.000 0.995 58 T CA -0.452 61.688 62.100 0.067 0.000 0.970 58 T CB 1.677 70.595 68.868 0.082 0.000 0.976 58 T HN 0.329 nan 8.240 nan 0.000 0.441 59 V N 3.318 123.325 119.914 0.155 0.000 2.540 59 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 59 V C -0.064 176.228 176.094 0.331 0.000 1.035 59 V CA -0.641 61.794 62.300 0.225 0.000 0.873 59 V CB 2.136 34.103 31.823 0.241 0.000 0.992 59 V HN 1.020 nan 8.190 nan 0.000 0.428 60 T N 3.606 118.347 114.554 0.312 0.000 2.887 60 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 60 T C -1.509 173.346 174.700 0.259 0.000 1.021 60 T CA -0.411 61.863 62.100 0.289 0.000 1.000 60 T CB 1.738 70.764 68.868 0.264 0.000 1.034 60 T HN 0.670 nan 8.240 nan 0.000 0.467 61 W N 4.056 125.285 121.300 -0.118 0.000 2.781 61 W HA 0.355 5.015 4.660 -0.000 0.000 0.333 61 W C 0.622 177.067 176.519 -0.123 0.000 1.047 61 W CA -1.491 55.696 57.345 -0.264 0.000 1.236 61 W CB 1.210 30.136 29.460 -0.890 0.000 1.394 61 W HN 0.800 nan 8.180 nan 0.000 0.466 62 D N 2.475 122.612 120.400 -0.438 0.000 2.218 62 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 62 D C 1.438 177.275 176.300 -0.772 0.000 0.976 62 D CA 1.494 55.216 54.000 -0.465 0.000 0.853 62 D CB -0.147 40.458 40.800 -0.326 0.000 0.939 62 D HN 0.902 nan 8.370 nan 0.000 0.481 63 G N 0.440 108.188 108.800 -1.754 0.000 2.148 63 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 63 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 63 G C 0.117 174.337 174.900 -1.134 0.000 0.993 63 G CA 0.262 44.233 45.100 -1.882 0.000 0.661 63 G HN 0.843 nan 8.290 nan 0.000 0.518 64 S N -0.411 114.814 115.700 -0.792 0.000 2.647 64 S HA 0.835 5.305 4.470 -0.000 0.000 0.300 64 S C -0.641 173.972 174.600 0.021 0.000 1.129 64 S CA 0.093 58.154 58.200 -0.232 0.000 1.029 64 S CB 2.801 65.894 63.200 -0.178 0.000 1.007 64 S HN 0.752 nan 8.310 nan 0.000 0.484 65 T N 1.974 116.628 114.554 0.167 0.000 2.923 65 T HA 0.477 4.827 4.350 -0.000 0.000 0.311 65 T C 1.419 176.166 174.700 0.079 0.000 1.183 65 T CA -0.290 61.911 62.100 0.169 0.000 1.020 65 T CB 1.698 70.721 68.868 0.258 0.000 1.165 65 T HN 0.815 nan 8.240 nan 0.000 0.482 66 T N 0.988 115.559 114.554 0.030 0.000 2.428 66 T HA -0.193 4.157 4.350 -0.000 0.000 0.248 66 T C 0.736 175.438 174.700 0.004 0.000 1.284 66 T CA 1.585 63.689 62.100 0.007 0.000 1.217 66 T CB -0.587 68.275 68.868 -0.011 0.000 0.864 66 T HN 0.769 nan 8.240 nan 0.000 0.402 67 N N 2.106 120.790 118.700 -0.026 0.000 2.746 67 N HA 0.390 5.130 4.740 -0.000 0.000 0.250 67 N C -3.556 171.900 175.510 -0.089 0.000 1.146 67 N CA -1.645 51.384 53.050 -0.034 0.000 0.828 67 N CB 1.131 39.598 38.487 -0.033 0.000 1.158 67 N HN 0.251 nan 8.380 nan 0.000 0.519 68 P HA 0.223 nan 4.420 nan 0.000 0.268 68 P C -2.438 174.766 177.300 -0.160 0.000 1.204 68 P CA -0.547 62.404 63.100 -0.247 0.000 0.768 68 P CB -0.014 31.643 31.700 -0.072 0.000 0.842 69 P HA -0.028 nan 4.420 nan 0.000 0.257 69 P C 0.441 177.711 177.300 -0.049 0.000 1.189 69 P CA 0.516 63.549 63.100 -0.112 0.000 0.780 69 P CB 0.221 31.850 31.700 -0.117 0.000 0.772 70 K N 1.522 121.896 120.400 -0.044 0.000 2.358 70 K HA 0.125 4.445 4.320 -0.000 0.000 0.197 70 K C 0.888 177.462 176.600 -0.044 0.000 1.025 70 K CA 0.514 56.786 56.287 -0.024 0.000 1.104 70 K CB 0.385 32.880 32.500 -0.008 0.000 0.855 70 K HN 0.318 nan 8.250 nan 0.000 0.531 71 T N -0.107 114.407 114.554 -0.066 0.000 2.978 71 T HA 0.092 4.442 4.350 -0.000 0.000 0.248 71 T C 0.786 175.419 174.700 -0.112 0.000 1.018 71 T CA -0.255 61.800 62.100 -0.074 0.000 1.026 71 T CB 0.692 69.521 68.868 -0.065 0.000 1.032 71 T HN 0.097 nan 8.240 nan 0.000 0.485 72 R N 1.471 121.877 120.500 -0.157 0.000 2.585 72 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 72 R C 1.395 177.537 176.300 -0.262 0.000 1.018 72 R CA 0.276 56.213 56.100 -0.272 0.000 1.072 72 R CB 0.288 30.383 30.300 -0.343 0.000 0.953 72 R HN 0.226 nan 8.270 nan 0.000 0.419 73 A N 5.260 127.899 122.820 -0.302 0.000 1.968 73 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 73 A C 0.309 177.870 177.584 -0.039 0.000 1.169 73 A CA 1.004 52.974 52.037 -0.111 0.000 0.638 73 A CB -0.307 18.730 19.000 0.061 0.000 0.812 73 A HN 0.682 nan 8.150 nan 0.000 0.446 74 F N -4.869 115.052 119.950 -0.047 0.000 2.764 74 F HA 0.660 5.187 4.527 -0.000 0.000 0.347 74 F C 0.920 176.637 175.800 -0.139 0.000 1.151 74 F CA -1.311 56.641 58.000 -0.079 0.000 1.021 74 F CB 0.351 39.316 39.000 -0.057 0.000 1.438 74 F HN 0.398 nan 8.300 nan 0.000 0.516 75 G N 0.954 109.845 108.800 0.152 0.000 2.305 75 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 75 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 75 G C -0.104 174.617 174.900 -0.298 0.000 1.036 75 G CA 0.536 45.591 45.100 -0.075 0.000 0.887 75 G HN 0.875 nan 8.290 nan 0.000 0.505 76 R N -1.469 118.789 120.500 -0.404 0.000 2.892 76 R HA 0.763 5.103 4.340 -0.000 0.000 0.265 76 R C -1.027 174.792 176.300 -0.801 0.000 1.025 76 R CA -0.951 54.879 56.100 -0.449 0.000 0.982 76 R CB 0.897 31.088 30.300 -0.181 0.000 1.185 76 R HN 0.008 nan 8.270 nan 0.000 0.484 77 F N -0.126 119.400 119.950 -0.707 0.000 2.458 77 F HA 0.317 4.844 4.527 -0.000 0.000 0.336 77 F C 1.220 176.837 175.800 -0.304 0.000 1.114 77 F CA -0.337 57.230 58.000 -0.722 0.000 0.987 77 F CB 2.430 40.689 39.000 -1.234 0.000 1.130 77 F HN 0.513 nan 8.300 nan 0.000 0.458 78 T N 0.543 115.094 114.554 -0.004 0.000 2.976 78 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 78 T C -0.261 174.588 174.700 0.247 0.000 1.051 78 T CA 1.199 63.348 62.100 0.082 0.000 1.141 78 T CB -0.251 68.664 68.868 0.079 0.000 0.881 78 T HN 0.720 nan 8.240 nan 0.000 0.461 79 H N -1.237 118.091 119.070 0.430 0.000 2.933 79 H HA 0.782 5.338 4.556 0.000 0.000 0.310 79 H C -0.955 174.703 175.328 0.550 0.000 1.351 79 H CA -1.243 55.057 56.048 0.420 0.000 1.137 79 H CB 0.579 30.491 29.762 0.249 0.000 1.853 79 H HN 0.021 nan 8.280 nan 0.000 0.539 80 A N -0.017 123.128 122.820 0.543 0.000 2.302 80 A HA 0.807 5.127 4.320 -0.000 0.000 0.285 80 A C 0.717 178.510 177.584 0.348 0.000 1.105 80 A CA 0.288 52.504 52.037 0.298 0.000 0.816 80 A CB -0.207 18.711 19.000 -0.136 0.000 1.067 80 A HN 1.696 nan 8.150 nan 0.000 0.489 81 G N -0.605 108.328 108.800 0.222 0.000 2.350 81 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 81 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 81 G C -0.792 174.164 174.900 0.094 0.000 1.314 81 G CA -0.163 45.010 45.100 0.120 0.000 0.915 81 G HN 1.138 nan 8.290 nan 0.000 0.499 82 S N -0.333 115.365 115.700 -0.003 0.000 2.454 82 S HA 0.740 5.210 4.470 -0.000 0.000 0.306 82 S C -1.459 173.081 174.600 -0.099 0.000 1.100 82 S CA -0.281 57.959 58.200 0.067 0.000 1.087 82 S CB 0.988 64.253 63.200 0.108 0.000 1.019 82 S HN 0.470 nan 8.310 nan 0.000 0.480 83 Y N 1.057 121.436 120.300 0.131 0.000 2.341 83 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 83 Y C 0.674 176.572 175.900 -0.004 0.000 0.965 83 Y CA -0.608 57.526 58.100 0.057 0.000 1.108 83 Y CB 1.954 40.433 38.460 0.032 0.000 1.180 83 Y HN 0.525 nan 8.280 nan 0.000 0.458 84 T N 1.206 115.817 114.554 0.094 0.000 2.901 84 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 84 T C -1.199 173.488 174.700 -0.022 0.000 1.084 84 T CA -0.411 61.711 62.100 0.036 0.000 1.008 84 T CB 1.832 70.742 68.868 0.069 0.000 1.170 84 T HN 0.696 nan 8.240 nan 0.000 0.509 85 T N 1.088 115.623 114.554 -0.030 0.000 2.977 85 T HA 0.500 4.850 4.350 -0.000 0.000 0.345 85 T C -0.836 173.855 174.700 -0.016 0.000 1.562 85 T CA -0.326 61.745 62.100 -0.049 0.000 1.090 85 T CB 0.961 69.753 68.868 -0.127 0.000 1.383 85 T HN 0.974 nan 8.240 nan 0.000 0.484 86 T N 3.093 117.635 114.554 -0.020 0.000 2.907 86 T HA 0.660 5.010 4.350 -0.000 0.000 0.298 86 T C 0.130 174.783 174.700 -0.078 0.000 1.017 86 T CA -0.765 61.329 62.100 -0.010 0.000 1.118 86 T CB 0.291 69.121 68.868 -0.063 0.000 0.948 86 T HN 0.477 nan 8.240 nan 0.000 0.531 87 I N 1.670 122.235 120.570 -0.009 0.000 2.603 87 I HA 0.560 4.730 4.170 -0.000 0.000 0.300 87 I C 0.433 176.543 176.117 -0.011 0.000 1.017 87 I CA -0.496 60.781 61.300 -0.038 0.000 1.098 87 I CB 1.979 39.991 38.000 0.020 0.000 1.279 87 I HN 0.861 nan 8.210 nan 0.000 0.437 88 T N 4.680 119.162 114.554 -0.120 0.000 2.896 88 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 88 T C -0.367 174.155 174.700 -0.297 0.000 1.108 88 T CA -0.455 61.522 62.100 -0.205 0.000 1.004 88 T CB 0.934 69.843 68.868 0.067 0.000 1.159 88 T HN 0.624 nan 8.240 nan 0.000 0.499 89 R N 1.448 121.489 120.500 -0.765 0.000 3.158 89 R HA -0.132 4.208 4.340 -0.000 0.000 0.244 89 R C -2.322 173.975 176.300 -0.005 0.000 0.900 89 R CA 0.462 56.396 56.100 -0.277 0.000 0.618 89 R CB -2.060 28.251 30.300 0.018 0.000 1.061 89 R HN 0.588 nan 8.270 nan 0.000 0.471 90 P HA -0.146 nan 4.420 nan 0.000 0.216 90 P C 1.345 178.705 177.300 0.101 0.000 1.150 90 P CA 1.350 64.496 63.100 0.076 0.000 0.843 90 P CB 0.151 31.889 31.700 0.064 0.000 0.787 91 T N 0.027 114.624 114.554 0.071 0.000 2.674 91 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 91 T C 1.678 176.371 174.700 -0.011 0.000 1.039 91 T CA 1.177 63.303 62.100 0.044 0.000 1.150 91 T CB -1.036 67.862 68.868 0.051 0.000 0.864 91 T HN 0.016 nan 8.240 nan 0.000 0.427 92 L N 0.475 121.649 121.223 -0.082 0.000 2.042 92 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 92 L C 1.397 178.044 176.870 -0.372 0.000 1.076 92 L CA 1.824 56.495 54.840 -0.282 0.000 0.749 92 L CB -0.710 41.066 42.059 -0.471 0.000 0.893 92 L HN 0.222 nan 8.230 nan 0.000 0.432 93 F N -1.052 118.891 119.950 -0.012 0.000 2.660 93 F HA 0.198 4.725 4.527 0.000 0.000 0.302 93 F C 2.106 177.937 175.800 0.051 0.000 1.103 93 F CA 0.081 58.099 58.000 0.031 0.000 1.340 93 F CB -0.427 38.606 39.000 0.055 0.000 1.048 93 F HN 0.040 nan 8.300 nan 0.000 0.551 94 R N 0.939 121.517 120.500 0.131 0.000 2.143 94 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 94 R C 2.112 178.447 176.300 0.059 0.000 1.126 94 R CA 2.532 58.680 56.100 0.080 0.000 0.927 94 R CB -1.043 29.282 30.300 0.041 0.000 0.860 94 R HN 0.141 nan 8.270 nan 0.000 0.433 95 S N -0.594 115.139 115.700 0.056 0.000 2.359 95 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 95 S C 1.647 176.259 174.600 0.019 0.000 1.038 95 S CA 1.495 59.715 58.200 0.033 0.000 1.051 95 S CB -0.851 62.374 63.200 0.042 0.000 0.944 95 S HN 0.519 nan 8.310 nan 0.000 0.433 96 Y N 2.373 122.649 120.300 -0.039 0.000 2.053 96 Y HA -0.195 4.355 4.550 -0.000 0.000 0.277 96 Y C 2.026 177.802 175.900 -0.207 0.000 1.159 96 Y CA 1.517 59.557 58.100 -0.100 0.000 1.125 96 Y CB -0.688 37.777 38.460 0.008 0.000 0.969 96 Y HN 0.143 nan 8.280 nan 0.000 0.492 97 L N 0.128 121.233 121.223 -0.196 0.000 2.079 97 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 97 L C 2.347 179.017 176.870 -0.333 0.000 1.081 97 L CA 1.731 56.365 54.840 -0.344 0.000 0.752 97 L CB -0.772 41.270 42.059 -0.028 0.000 0.896 97 L HN 0.326 nan 8.230 nan 0.000 0.433 98 N N 0.311 118.897 118.700 -0.190 0.000 2.039 98 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 98 N C 1.842 177.232 175.510 -0.199 0.000 1.044 98 N CA 1.678 54.639 53.050 -0.148 0.000 0.847 98 N CB -0.098 38.343 38.487 -0.077 0.000 1.030 98 N HN 0.281 nan 8.380 nan 0.000 0.422 99 E N -0.445 119.617 120.200 -0.229 0.000 2.070 99 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 99 E C 1.572 177.984 176.600 -0.315 0.000 1.004 99 E CA 1.281 57.545 56.400 -0.227 0.000 0.805 99 E CB -0.035 29.529 29.700 -0.227 0.000 0.744 99 E HN 0.443 nan 8.360 nan 0.000 0.451 100 Q N 0.385 119.825 119.800 -0.600 0.000 2.016 100 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 100 Q C 2.570 178.321 176.000 -0.414 0.000 0.978 100 Q CA 0.975 56.336 55.803 -0.737 0.000 0.833 100 Q CB -0.510 27.199 28.738 -1.714 0.000 0.895 100 Q HN 0.403 nan 8.270 nan 0.000 0.427 101 L N 0.462 121.481 121.223 -0.339 0.000 2.079 101 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 101 L C 2.425 179.299 176.870 0.007 0.000 1.081 101 L CA 1.400 56.205 54.840 -0.059 0.000 0.752 101 L CB -0.688 41.343 42.059 -0.046 0.000 0.896 101 L HN 0.239 nan 8.230 nan 0.000 0.433 102 T N 0.234 114.764 114.554 -0.039 0.000 2.720 102 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 102 T C 1.954 176.713 174.700 0.098 0.000 1.037 102 T CA 1.266 63.397 62.100 0.052 0.000 1.144 102 T CB -0.242 68.629 68.868 0.005 0.000 0.864 102 T HN 0.193 nan 8.240 nan 0.000 0.444 103 L N 0.358 121.597 121.223 0.026 0.000 2.012 103 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 103 L C 2.454 179.390 176.870 0.110 0.000 1.073 103 L CA 1.299 56.166 54.840 0.045 0.000 0.748 103 L CB -0.570 41.492 42.059 0.006 0.000 0.891 103 L HN 0.272 nan 8.230 nan 0.000 0.431 104 L N -2.131 119.143 121.223 0.085 0.000 2.156 104 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 104 L C 2.546 179.602 176.870 0.311 0.000 1.095 104 L CA 0.870 55.797 54.840 0.145 0.000 0.770 104 L CB -0.640 41.438 42.059 0.033 0.000 0.914 104 L HN 0.201 nan 8.230 nan 0.000 0.439 105 Y N 1.077 121.455 120.300 0.130 0.000 2.133 105 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 105 Y C 2.671 178.653 175.900 0.137 0.000 1.134 105 Y CA 1.590 59.771 58.100 0.135 0.000 1.133 105 Y CB -0.185 38.326 38.460 0.085 0.000 0.987 105 Y HN 0.162 nan 8.280 nan 0.000 0.502 106 Q N -0.430 119.446 119.800 0.127 0.000 1.984 106 Q HA -0.156 4.184 4.340 -0.000 0.000 0.196 106 Q C 1.868 177.873 176.000 0.008 0.000 0.975 106 Q CA 1.351 57.156 55.803 0.003 0.000 0.827 106 Q CB -0.264 28.507 28.738 0.056 0.000 0.894 106 Q HN 0.442 nan 8.270 nan 0.000 0.438 107 D N -0.471 119.955 120.400 0.044 0.000 2.265 107 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 107 D C 0.870 177.070 176.300 -0.167 0.000 0.977 107 D CA 1.389 55.352 54.000 -0.061 0.000 0.871 107 D CB 0.177 40.941 40.800 -0.060 0.000 0.925 107 D HN 0.319 nan 8.370 nan 0.000 0.485 108 Y N -1.131 119.190 120.300 0.036 0.000 2.448 108 Y HA 0.275 4.825 4.550 0.000 0.000 0.257 108 Y C 1.353 177.377 175.900 0.207 0.000 1.089 108 Y CA 0.036 58.201 58.100 0.107 0.000 1.245 108 Y CB 0.931 39.342 38.460 -0.082 0.000 1.282 108 Y HN -0.106 nan 8.280 nan 0.000 0.529 109 G N 1.745 110.671 108.800 0.210 0.000 2.350 109 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.298 109 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.298 109 G C 0.131 175.181 174.900 0.250 0.000 1.037 109 G CA 0.185 45.339 45.100 0.089 0.000 1.074 109 G HN 0.600 nan 8.290 nan 0.000 0.511 110 A N 0.112 123.131 122.820 0.332 0.000 2.302 110 A HA 0.676 4.996 4.320 -0.000 0.000 0.285 110 A C 0.241 178.066 177.584 0.402 0.000 1.105 110 A CA -0.251 52.024 52.037 0.397 0.000 0.816 110 A CB 0.583 19.835 19.000 0.420 0.000 1.067 110 A HN 1.194 nan 8.150 nan 0.000 0.489 111 H N 1.391 120.614 119.070 0.255 0.000 2.723 111 H HA 0.514 5.070 4.556 -0.000 0.000 0.294 111 H C -0.626 174.826 175.328 0.206 0.000 1.079 111 H CA -0.245 55.933 56.048 0.216 0.000 1.411 111 H CB -0.063 29.790 29.762 0.152 0.000 1.439 111 H HN 0.441 nan 8.280 nan 0.000 0.474 112 I N 4.577 125.038 120.570 -0.182 0.000 2.359 112 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 112 I C -0.250 175.672 176.117 -0.326 0.000 0.987 112 I CA -0.577 60.625 61.300 -0.163 0.000 1.225 112 I CB 1.411 39.380 38.000 -0.052 0.000 1.366 112 I HN 0.660 nan 8.210 nan 0.000 0.466 113 S N 5.283 120.872 115.700 -0.185 0.000 2.540 113 S HA 0.749 5.219 4.470 -0.000 0.000 0.275 113 S C -1.107 173.485 174.600 -0.015 0.000 1.123 113 S CA -0.695 57.438 58.200 -0.111 0.000 0.907 113 S CB 2.024 65.176 63.200 -0.080 0.000 1.081 113 S HN 0.269 nan 8.310 nan 0.000 0.476 114 V N 4.233 124.152 119.914 0.009 0.000 2.540 114 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 114 V C -0.813 175.312 176.094 0.051 0.000 1.035 114 V CA -0.388 61.935 62.300 0.039 0.000 0.873 114 V CB 1.451 33.300 31.823 0.043 0.000 0.992 114 V HN 1.037 nan 8.190 nan 0.000 0.428 115 Q N 4.273 124.112 119.800 0.065 0.000 2.575 115 Q HA 0.567 4.907 4.340 -0.000 0.000 0.290 115 Q C -3.281 172.768 176.000 0.083 0.000 0.963 115 Q CA -2.384 53.459 55.803 0.067 0.000 0.783 115 Q CB 1.743 30.515 28.738 0.056 0.000 1.467 115 Q HN 0.343 nan 8.270 nan 0.000 0.402 116 P HA 0.059 nan 4.420 nan 0.000 0.268 116 P C -0.211 177.142 177.300 0.089 0.000 1.204 116 P CA 0.458 63.613 63.100 0.092 0.000 0.768 116 P CB 0.736 32.476 31.700 0.067 0.000 0.842 117 S N 2.620 118.394 115.700 0.125 0.000 2.671 117 S HA 0.204 4.674 4.470 -0.000 0.000 0.272 117 S C 0.711 175.334 174.600 0.038 0.000 1.174 117 S CA -0.314 57.950 58.200 0.106 0.000 1.004 117 S CB 0.584 63.909 63.200 0.208 0.000 1.077 117 S HN 0.305 nan 8.310 nan 0.000 0.553 118 Q N 0.055 119.796 119.800 -0.098 0.000 2.282 118 Q HA 0.230 4.570 4.340 -0.000 0.000 0.206 118 Q C -0.518 175.342 176.000 -0.233 0.000 0.878 118 Q CA 0.255 55.949 55.803 -0.182 0.000 0.944 118 Q CB -0.080 28.502 28.738 -0.260 0.000 1.100 118 Q HN 0.644 nan 8.270 nan 0.000 0.509 119 H N 0.852 120.028 119.070 0.176 0.000 2.488 119 H HA 0.340 4.896 4.556 -0.000 0.000 0.322 119 H C -0.114 175.412 175.328 0.329 0.000 1.078 119 H CA -0.158 56.033 56.048 0.238 0.000 1.260 119 H CB 1.095 31.000 29.762 0.238 0.000 1.425 119 H HN 0.052 nan 8.280 nan 0.000 0.471 120 E N 2.864 123.294 120.200 0.384 0.000 2.313 120 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 120 E C 0.236 177.004 176.600 0.281 0.000 1.038 120 E CA -0.666 55.916 56.400 0.302 0.000 0.863 120 E CB 1.830 31.701 29.700 0.285 0.000 1.060 120 E HN 0.440 nan 8.360 nan 0.000 0.402 121 I N 4.221 124.790 120.570 -0.002 0.000 2.452 121 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 121 I C -2.113 174.039 176.117 0.059 0.000 1.079 121 I CA -1.902 59.302 61.300 -0.159 0.000 1.387 121 I CB 0.196 37.930 38.000 -0.444 0.000 1.404 121 I HN 0.129 nan 8.210 nan 0.000 0.522 122 P HA -0.084 nan 4.420 nan 0.000 0.264 122 P C 0.255 177.422 177.300 -0.222 0.000 1.193 122 P CA 0.026 63.069 63.100 -0.094 0.000 0.763 122 P CB 0.236 31.776 31.700 -0.268 0.000 0.810 123 Y N 5.599 125.795 120.300 -0.173 0.000 2.241 123 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 123 Y C -1.146 174.616 175.900 -0.229 0.000 1.166 123 Y CA 1.362 59.328 58.100 -0.223 0.000 1.203 123 Y CB -2.938 35.362 38.460 -0.267 0.000 0.977 123 Y HN 0.349 nan 8.280 nan 0.000 0.529 124 P HA -0.145 nan 4.420 nan 0.000 0.222 124 P C 0.737 177.892 177.300 -0.242 0.000 1.147 124 P CA 1.636 64.409 63.100 -0.545 0.000 0.790 124 P CB -0.267 30.966 31.700 -0.779 0.000 0.780 125 Y N -1.339 118.914 120.300 -0.078 0.000 2.544 125 Y HA 0.007 4.557 4.550 0.000 0.000 0.286 125 Y C 1.971 177.869 175.900 -0.003 0.000 1.141 125 Y CA -0.044 58.050 58.100 -0.010 0.000 1.299 125 Y CB -1.240 37.259 38.460 0.065 0.000 1.030 125 Y HN -0.092 nan 8.280 nan 0.000 0.543 126 V N -3.044 116.918 119.914 0.081 0.000 3.650 126 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 126 V C 0.796 176.888 176.094 -0.002 0.000 1.281 126 V CA 0.070 62.379 62.300 0.015 0.000 1.120 126 V CB -0.397 31.390 31.823 -0.061 0.000 0.856 126 V HN 0.119 nan 8.190 nan 0.000 0.443 127 I N 2.614 123.192 120.570 0.013 0.000 2.270 127 I HA 0.111 4.281 4.170 -0.000 0.000 0.300 127 I C 1.523 177.642 176.117 0.004 0.000 1.186 127 I CA 0.209 61.510 61.300 0.001 0.000 1.431 127 I CB 0.129 38.138 38.000 0.015 0.000 1.485 127 I HN 0.209 nan 8.210 nan 0.000 0.650 128 D N 4.233 124.632 120.400 -0.003 0.000 2.170 128 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 128 D C 2.027 178.322 176.300 -0.008 0.000 1.004 128 D CA 2.143 56.142 54.000 -0.003 0.000 0.860 128 D CB 0.293 41.086 40.800 -0.011 0.000 0.931 128 D HN 0.588 nan 8.370 nan 0.000 0.448 129 G N -2.215 106.577 108.800 -0.013 0.000 2.510 129 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 129 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 129 G C 0.596 175.489 174.900 -0.013 0.000 1.151 129 G CA 0.606 45.698 45.100 -0.014 0.000 0.817 129 G HN 0.193 nan 8.290 nan 0.000 0.534 130 S N -0.371 115.321 115.700 -0.012 0.000 3.593 130 S HA -0.147 4.323 4.470 -0.000 0.000 0.301 130 S C 0.020 174.612 174.600 -0.013 0.000 1.209 130 S CA 1.040 59.233 58.200 -0.012 0.000 0.878 130 S CB -1.613 61.576 63.200 -0.019 0.000 1.000 130 S HN 0.735 nan 8.310 nan 0.000 0.578 131 E N 0.634 120.826 120.200 -0.014 0.000 3.568 131 E HA 0.439 4.789 4.350 -0.000 0.000 0.213 131 E C -0.688 175.902 176.600 -0.016 0.000 1.197 131 E CA -0.165 56.227 56.400 -0.014 0.000 1.126 131 E CB 0.656 30.349 29.700 -0.012 0.000 1.285 131 E HN 0.398 nan 8.360 nan 0.000 0.418 132 L N 1.992 123.205 121.223 -0.017 0.000 2.490 132 L HA 0.258 4.598 4.340 -0.000 0.000 0.256 132 L C 0.131 176.991 176.870 -0.017 0.000 1.089 132 L CA -0.830 53.996 54.840 -0.022 0.000 0.916 132 L CB 1.262 43.301 42.059 -0.034 0.000 1.188 132 L HN 0.216 nan 8.230 nan 0.000 0.476 133 T N 0.349 114.895 114.554 -0.013 0.000 2.799 133 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 133 T C -0.259 174.437 174.700 -0.007 0.000 0.947 133 T CA -0.281 61.814 62.100 -0.008 0.000 1.141 133 T CB 0.816 69.680 68.868 -0.006 0.000 0.891 133 T HN 0.135 nan 8.240 nan 0.000 0.533 134 L N 3.480 124.703 121.223 -0.000 0.000 2.354 134 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 134 L C 0.332 177.209 176.870 0.012 0.000 1.005 134 L CA -0.846 53.997 54.840 0.005 0.000 0.819 134 L CB 1.893 43.958 42.059 0.011 0.000 1.311 134 L HN 0.872 nan 8.230 nan 0.000 0.423 135 D N 0.129 120.537 120.400 0.014 0.000 2.384 135 D HA 0.161 4.801 4.640 -0.000 0.000 0.244 135 D C 0.938 177.254 176.300 0.027 0.000 1.251 135 D CA -0.338 53.672 54.000 0.016 0.000 0.961 135 D CB 0.745 41.553 40.800 0.013 0.000 1.116 135 D HN 0.386 nan 8.370 nan 0.000 0.484 136 R N 0.016 120.531 120.500 0.025 0.000 2.094 136 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 136 R C 1.405 177.731 176.300 0.043 0.000 1.137 136 R CA 1.236 57.354 56.100 0.030 0.000 0.943 136 R CB -0.662 29.653 30.300 0.024 0.000 0.850 136 R HN 0.529 nan 8.270 nan 0.000 0.433 140 A N 1.682 124.533 122.820 0.051 0.000 1.908 140 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 140 A C 2.100 179.684 177.584 0.001 0.000 1.181 140 A CA 2.364 54.416 52.037 0.025 0.000 0.627 140 A CB -1.370 17.647 19.000 0.028 0.000 0.818 140 A HN 0.621 nan 8.150 nan 0.000 0.445 141 G N -0.449 108.395 108.800 0.073 0.000 2.402 141 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 141 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 141 G C 1.579 176.439 174.900 -0.067 0.000 1.162 141 G CA 0.920 46.073 45.100 0.088 0.000 0.777 141 G HN 0.417 nan 8.290 nan 0.000 0.539 142 L N 1.071 122.245 121.223 -0.081 0.000 1.989 142 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 142 L C 3.412 180.299 176.870 0.029 0.000 1.071 142 L CA 1.983 56.722 54.840 -0.168 0.000 0.749 142 L CB -0.852 40.946 42.059 -0.435 0.000 0.890 142 L HN 0.462 nan 8.230 nan 0.000 0.431 143 T N -2.826 111.772 114.554 0.073 0.000 2.929 143 T HA -0.254 4.096 4.350 -0.000 0.000 0.271 143 T C 1.890 176.596 174.700 0.009 0.000 1.085 143 T CA 1.152 63.334 62.100 0.136 0.000 1.125 143 T CB -0.283 68.638 68.868 0.088 0.000 0.874 143 T HN 0.305 nan 8.240 nan 0.000 0.494 144 R N -0.730 119.687 120.500 -0.139 0.000 2.112 144 R HA 0.087 4.427 4.340 -0.000 0.000 0.216 144 R C 1.167 177.186 176.300 -0.468 0.000 1.080 144 R CA 0.685 56.566 56.100 -0.364 0.000 0.996 144 R CB 0.058 29.988 30.300 -0.617 0.000 0.902 144 R HN 0.489 nan 8.270 nan 0.000 0.449 145 Y N -1.534 118.701 120.300 -0.109 0.000 2.444 145 Y HA 0.320 4.870 4.550 -0.000 0.000 0.249 145 Y C -0.288 175.307 175.900 -0.508 0.000 1.134 145 Y CA -0.378 57.533 58.100 -0.314 0.000 1.261 145 Y CB 0.540 38.709 38.460 -0.484 0.000 1.143 145 Y HN -0.135 nan 8.280 nan 0.000 0.523 146 F N -0.011 119.955 119.950 0.026 0.000 2.618 146 F HA 0.556 5.083 4.527 0.000 0.000 0.332 146 F C -2.296 173.582 175.800 0.130 0.000 1.061 146 F CA -3.126 54.908 58.000 0.058 0.000 0.974 146 F CB 0.761 39.706 39.000 -0.092 0.000 1.310 146 F HN -0.324 nan 8.300 nan 0.000 0.491 147 P HA 0.135 nan 4.420 nan 0.000 0.264 147 P C -0.629 176.767 177.300 0.161 0.000 1.229 147 P CA -0.030 63.208 63.100 0.230 0.000 0.780 147 P CB 0.153 31.983 31.700 0.216 0.000 0.808 148 T N -0.758 113.850 114.554 0.090 0.000 2.948 148 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 148 T C 0.097 174.763 174.700 -0.056 0.000 1.019 148 T CA -0.834 61.238 62.100 -0.046 0.000 1.013 148 T CB 0.499 69.366 68.868 -0.002 0.000 1.117 148 T HN 0.297 nan 8.240 nan 0.000 0.533 149 T N 0.125 114.603 114.554 -0.127 0.000 2.775 149 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 149 T C -0.109 174.586 174.700 -0.009 0.000 0.909 149 T CA -0.615 61.457 62.100 -0.047 0.000 1.081 149 T CB -0.616 68.223 68.868 -0.048 0.000 0.891 149 T HN 0.649 nan 8.240 nan 0.000 0.544 150 E N 2.577 122.787 120.200 0.018 0.000 2.129 150 E HA 0.130 4.479 4.350 -0.000 0.000 0.283 150 E C 0.635 177.229 176.600 -0.009 0.000 1.080 150 E CA -0.608 55.800 56.400 0.014 0.000 0.867 150 E CB 1.038 30.759 29.700 0.036 0.000 1.056 150 E HN 0.413 nan 8.360 nan 0.000 0.404 151 L N 3.614 124.826 121.223 -0.017 0.000 2.046 151 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 151 L C 1.992 178.840 176.870 -0.037 0.000 1.077 151 L CA 1.845 56.661 54.840 -0.040 0.000 0.747 151 L CB -0.502 41.545 42.059 -0.021 0.000 0.896 151 L HN 0.660 nan 8.230 nan 0.000 0.432 152 A N -0.495 122.316 122.820 -0.014 0.000 2.263 152 A HA -0.071 4.249 4.320 -0.000 0.000 0.205 152 A C 1.045 178.624 177.584 -0.009 0.000 1.226 152 A CA 0.073 52.106 52.037 -0.007 0.000 0.810 152 A CB -1.161 17.842 19.000 0.005 0.000 0.784 152 A HN 0.670 nan 8.150 nan 0.000 0.486 169 S N 1.386 117.015 115.700 -0.117 0.000 2.582 169 S HA 0.492 4.962 4.470 -0.000 0.000 0.287 169 S C -3.042 171.539 174.600 -0.031 0.000 1.146 169 S CA -0.750 57.344 58.200 -0.176 0.000 0.941 169 S CB 1.494 64.498 63.200 -0.327 0.000 1.115 169 S HN -0.106 nan 8.310 nan 0.000 0.458 170 P HA 0.010 nan 4.420 nan 0.000 0.257 170 P C 0.542 177.826 177.300 -0.026 0.000 1.162 170 P CA -0.029 63.046 63.100 -0.041 0.000 0.762 170 P CB 0.345 31.993 31.700 -0.086 0.000 0.753 171 L N 4.058 125.197 121.223 -0.140 0.000 2.209 171 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 171 L C 0.727 177.239 176.870 -0.596 0.000 1.094 171 L CA 1.615 56.234 54.840 -0.369 0.000 0.790 171 L CB -0.359 41.396 42.059 -0.506 0.000 0.932 171 L HN 0.428 nan 8.230 nan 0.000 0.447 172 S N -3.500 111.948 115.700 -0.419 0.000 2.732 172 S HA 0.345 4.815 4.470 -0.000 0.000 0.293 172 S C 0.812 175.199 174.600 -0.354 0.000 1.159 172 S CA -0.564 57.448 58.200 -0.313 0.000 0.847 172 S CB 0.375 63.549 63.200 -0.044 0.000 1.169 172 S HN 0.256 nan 8.310 nan 0.000 0.501 173 H N -0.485 118.460 119.070 -0.208 0.000 2.436 173 H HA 0.261 4.817 4.556 -0.000 0.000 0.294 173 H C -0.479 174.377 175.328 -0.786 0.000 1.048 173 H CA 1.054 56.779 56.048 -0.538 0.000 1.353 173 H CB -0.027 29.273 29.762 -0.770 0.000 1.414 173 H HN 0.451 nan 8.280 nan 0.000 0.536 174 F N 1.522 121.494 119.950 0.036 0.000 2.551 174 F HA 0.203 4.730 4.527 -0.000 0.000 0.316 174 F C 0.152 175.880 175.800 -0.119 0.000 1.089 174 F CA -1.490 56.481 58.000 -0.049 0.000 0.915 174 F CB 1.439 40.391 39.000 -0.081 0.000 1.186 174 F HN -0.045 nan 8.300 nan 0.000 0.456 175 D N 1.130 121.554 120.400 0.040 0.000 2.388 175 D HA 0.434 5.074 4.640 -0.000 0.000 0.254 175 D C 0.996 177.183 176.300 -0.188 0.000 1.111 175 D CA -0.420 53.518 54.000 -0.103 0.000 0.993 175 D CB 1.124 41.833 40.800 -0.153 0.000 1.118 175 D HN 0.582 nan 8.370 nan 0.000 0.502 176 A N 1.171 123.782 122.820 -0.349 0.000 1.903 176 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 176 A C 2.179 179.470 177.584 -0.488 0.000 1.191 176 A CA 1.752 53.452 52.037 -0.562 0.000 0.638 176 A CB -0.623 17.670 19.000 -1.177 0.000 0.823 176 A HN 0.636 nan 8.150 nan 0.000 0.451 177 R N -1.455 118.789 120.500 -0.426 0.000 2.073 177 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 177 R C 2.450 178.726 176.300 -0.040 0.000 1.134 177 R CA 1.554 57.591 56.100 -0.106 0.000 0.952 177 R CB -0.363 29.920 30.300 -0.027 0.000 0.850 177 R HN 0.484 nan 8.270 nan 0.000 0.433 178 R N 1.210 121.676 120.500 -0.057 0.000 2.096 178 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 178 R C 1.911 178.213 176.300 0.002 0.000 1.127 178 R CA 1.431 57.539 56.100 0.013 0.000 0.968 178 R CB -0.740 29.607 30.300 0.078 0.000 0.861 178 R HN 0.063 nan 8.270 nan 0.000 0.440 179 V N 0.869 120.729 119.914 -0.089 0.000 2.323 179 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 179 V C 1.791 177.799 176.094 -0.142 0.000 1.041 179 V CA 2.082 64.298 62.300 -0.140 0.000 1.025 179 V CB -0.557 31.174 31.823 -0.154 0.000 0.656 179 V HN 0.282 nan 8.190 nan 0.000 0.451 180 D N -0.320 119.958 120.400 -0.204 0.000 2.144 180 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 180 D C 1.899 177.841 176.300 -0.597 0.000 0.984 180 D CA 1.264 54.999 54.000 -0.441 0.000 0.834 180 D CB -0.247 40.156 40.800 -0.662 0.000 0.955 180 D HN 0.431 nan 8.370 nan 0.000 0.465 181 F N 1.586 121.217 119.950 -0.532 0.000 2.095 181 F HA -0.223 4.304 4.527 0.000 0.000 0.298 181 F C 2.393 178.070 175.800 -0.205 0.000 1.104 181 F CA 1.480 59.332 58.000 -0.247 0.000 1.232 181 F CB -0.204 38.775 39.000 -0.035 0.000 0.987 181 F HN -0.164 nan 8.300 nan 0.000 0.475 182 S N 0.638 116.236 115.700 -0.170 0.000 2.414 182 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 182 S C 2.094 176.479 174.600 -0.359 0.000 1.022 182 S CA 0.936 58.976 58.200 -0.267 0.000 0.958 182 S CB -0.370 62.829 63.200 -0.001 0.000 0.797 182 S HN 0.357 nan 8.310 nan 0.000 0.493 183 L N 1.249 122.303 121.223 -0.281 0.000 2.046 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 183 L C 2.823 179.535 176.870 -0.263 0.000 1.077 183 L CA 1.258 55.946 54.840 -0.254 0.000 0.747 183 L CB -0.772 41.175 42.059 -0.186 0.000 0.896 183 L HN 0.325 nan 8.230 nan 0.000 0.432 184 A N 0.080 122.727 122.820 -0.288 0.000 1.877 184 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 184 A C 2.340 179.737 177.584 -0.311 0.000 1.186 184 A CA 1.749 53.642 52.037 -0.239 0.000 0.620 184 A CB -0.445 18.448 19.000 -0.178 0.000 0.822 184 A HN 0.226 nan 8.150 nan 0.000 0.443 185 R N -0.452 119.740 120.500 -0.513 0.000 2.073 185 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 185 R C 2.110 178.213 176.300 -0.328 0.000 1.134 185 R CA 1.332 57.054 56.100 -0.630 0.000 0.952 185 R CB -0.766 28.800 30.300 -1.222 0.000 0.850 185 R HN 0.566 nan 8.270 nan 0.000 0.433 186 L N 0.022 121.091 121.223 -0.256 0.000 2.013 186 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 186 L C 2.646 179.524 176.870 0.013 0.000 1.073 186 L CA 1.908 56.705 54.840 -0.072 0.000 0.753 186 L CB -0.376 41.525 42.059 -0.264 0.000 0.890 186 L HN 0.250 nan 8.230 nan 0.000 0.432 187 R N -0.928 119.539 120.500 -0.054 0.000 2.080 187 R HA -0.273 4.067 4.340 -0.000 0.000 0.236 187 R C 2.444 178.745 176.300 0.002 0.000 1.137 187 R CA 2.090 58.183 56.100 -0.012 0.000 0.943 187 R CB -0.410 29.862 30.300 -0.046 0.000 0.846 187 R HN 0.390 nan 8.270 nan 0.000 0.431 188 H N -0.638 118.345 119.070 -0.145 0.000 2.290 188 H HA -0.176 4.380 4.556 0.000 0.000 0.298 188 H C 1.520 176.836 175.328 -0.020 0.000 1.087 188 H CA 2.411 58.373 56.048 -0.143 0.000 1.291 188 H CB -0.409 29.145 29.762 -0.347 0.000 1.369 188 H HN 0.299 nan 8.280 nan 0.000 0.492 189 Y N -0.475 119.769 120.300 -0.093 0.000 2.242 189 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 189 Y C 2.885 178.737 175.900 -0.080 0.000 1.137 189 Y CA 1.637 59.669 58.100 -0.114 0.000 1.181 189 Y CB -0.630 37.821 38.460 -0.014 0.000 0.989 189 Y HN 0.259 nan 8.280 nan 0.000 0.527 190 T N -1.704 112.898 114.554 0.080 0.000 3.035 190 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 190 T C 1.532 175.947 174.700 -0.475 0.000 1.078 190 T CA 0.954 63.011 62.100 -0.073 0.000 1.132 190 T CB -0.602 68.377 68.868 0.186 0.000 0.900 190 T HN 0.538 nan 8.240 nan 0.000 0.480 191 G N 1.859 110.283 108.800 -0.628 0.000 2.221 191 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.265 191 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.265 191 G C 0.186 174.784 174.900 -0.503 0.000 1.041 191 G CA 0.540 44.966 45.100 -1.123 0.000 0.807 191 G HN 0.549 nan 8.290 nan 0.000 0.502 192 T N -0.011 114.409 114.554 -0.223 0.000 2.900 192 T HA 0.595 4.945 4.350 -0.000 0.000 0.303 192 T C -2.970 171.736 174.700 0.009 0.000 1.142 192 T CA -0.936 61.122 62.100 -0.070 0.000 1.007 192 T CB 2.983 71.849 68.868 -0.003 0.000 1.156 192 T HN -0.019 nan 8.240 nan 0.000 0.490 193 P HA 0.179 nan 4.420 nan 0.000 0.281 193 P C 1.264 178.513 177.300 -0.084 0.000 1.252 193 P CA -0.580 62.401 63.100 -0.199 0.000 0.778 193 P CB 0.606 31.999 31.700 -0.512 0.000 0.895 194 V N 1.168 121.066 119.914 -0.027 0.000 2.688 194 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 194 V C 1.301 177.392 176.094 -0.006 0.000 1.084 194 V CA 1.695 64.003 62.300 0.013 0.000 1.103 194 V CB -1.424 30.265 31.823 -0.224 0.000 0.688 194 V HN 0.343 nan 8.190 nan 0.000 0.480 195 E N 0.189 120.305 120.200 -0.140 0.000 2.268 195 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 195 E C 1.934 178.567 176.600 0.054 0.000 0.995 195 E CA 1.542 57.880 56.400 -0.103 0.000 0.836 195 E CB -0.596 29.024 29.700 -0.133 0.000 0.763 195 E HN 0.871 nan 8.360 nan 0.000 0.491 196 H N -1.343 117.700 119.070 -0.044 0.000 2.544 196 H HA 0.113 4.669 4.556 0.000 0.000 0.269 196 H C -0.117 174.961 175.328 -0.417 0.000 0.970 196 H CA -0.735 55.224 56.048 -0.150 0.000 1.219 196 H CB 0.116 29.800 29.762 -0.130 0.000 1.421 196 H HN 0.068 nan 8.280 nan 0.000 0.555 197 F N 2.768 122.463 119.950 -0.425 0.000 2.608 197 F HA -0.074 4.453 4.527 0.000 0.000 0.380 197 F C 0.796 176.562 175.800 -0.056 0.000 1.083 197 F CA 0.093 57.894 58.000 -0.331 0.000 1.266 197 F CB 0.494 39.388 39.000 -0.178 0.000 1.076 197 F HN 0.145 nan 8.300 nan 0.000 0.574 198 Q N 5.489 125.409 119.800 0.200 0.000 2.193 198 Q HA 0.235 4.575 4.340 -0.000 0.000 0.246 198 Q C -1.587 174.513 176.000 0.168 0.000 0.959 198 Q CA -1.992 53.940 55.803 0.215 0.000 0.904 198 Q CB 0.696 29.612 28.738 0.296 0.000 1.238 198 Q HN 0.280 nan 8.270 nan 0.000 0.469 199 P HA -0.036 nan 4.420 nan 0.000 0.223 199 P C -0.495 176.550 177.300 -0.425 0.000 1.151 199 P CA 1.063 64.021 63.100 -0.237 0.000 0.787 199 P CB 0.213 31.649 31.700 -0.441 0.000 0.788 200 F N -0.588 119.438 119.950 0.127 0.000 2.361 200 F HA 0.283 4.810 4.527 0.000 0.000 0.364 200 F C 0.282 176.124 175.800 0.070 0.000 1.117 200 F CA -1.113 56.947 58.000 0.100 0.000 1.071 200 F CB 0.795 39.859 39.000 0.107 0.000 1.188 200 F HN -0.403 nan 8.300 nan 0.000 0.464 201 V N 4.661 124.659 119.914 0.140 0.000 2.612 201 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 201 V C -0.551 175.435 176.094 -0.180 0.000 1.046 201 V CA -0.758 61.515 62.300 -0.045 0.000 0.946 201 V CB 1.989 33.732 31.823 -0.134 0.000 1.003 201 V HN 0.423 nan 8.190 nan 0.000 0.459 202 L N 4.051 125.077 121.223 -0.329 0.000 2.381 202 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 202 L C -1.006 175.638 176.870 -0.377 0.000 0.988 202 L CA -0.089 54.565 54.840 -0.309 0.000 0.824 202 L CB 1.584 43.475 42.059 -0.280 0.000 1.263 202 L HN 0.420 nan 8.230 nan 0.000 0.410 203 F N 1.455 121.340 119.950 -0.108 0.000 2.458 203 F HA 0.744 5.271 4.527 0.000 0.000 0.336 203 F C 0.595 176.288 175.800 -0.179 0.000 1.114 203 F CA -0.676 57.242 58.000 -0.136 0.000 0.987 203 F CB 2.104 41.006 39.000 -0.164 0.000 1.130 203 F HN 0.459 nan 8.300 nan 0.000 0.458 204 T N -1.014 113.571 114.554 0.052 0.000 2.906 204 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 204 T C -0.135 174.584 174.700 0.031 0.000 1.061 204 T CA -0.914 61.131 62.100 -0.092 0.000 1.000 204 T CB 1.807 70.581 68.868 -0.158 0.000 1.103 204 T HN 0.495 nan 8.240 nan 0.000 0.486 205 N N 0.050 118.766 118.700 0.026 0.000 2.235 205 N HA 0.163 4.903 4.740 -0.000 0.000 0.231 205 N C -0.994 174.754 175.510 0.396 0.000 1.177 205 N CA -0.489 52.635 53.050 0.123 0.000 0.874 205 N CB 0.053 38.503 38.487 -0.062 0.000 1.097 205 N HN 0.644 nan 8.380 nan 0.000 0.518 206 Y N -0.102 120.394 120.300 0.327 0.000 2.361 206 Y HA 0.371 4.921 4.550 -0.000 0.000 0.328 206 Y C 1.270 177.380 175.900 0.350 0.000 1.044 206 Y CA -1.353 57.006 58.100 0.432 0.000 1.085 206 Y CB 1.591 40.477 38.460 0.710 0.000 1.194 206 Y HN -0.049 nan 8.280 nan 0.000 0.438 207 T N 4.047 118.580 114.554 -0.035 0.000 2.721 207 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 207 T C 1.898 176.370 174.700 -0.380 0.000 1.038 207 T CA 2.337 64.294 62.100 -0.239 0.000 1.145 207 T CB 0.001 68.553 68.868 -0.527 0.000 0.858 207 T HN 0.750 nan 8.240 nan 0.000 0.459 208 R N -0.823 119.195 120.500 -0.804 0.000 2.152 208 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 208 R C 2.101 178.173 176.300 -0.379 0.000 1.117 208 R CA 1.273 56.991 56.100 -0.637 0.000 0.981 208 R CB -0.398 29.394 30.300 -0.847 0.000 0.870 208 R HN 0.561 nan 8.270 nan 0.000 0.451 209 Y N -0.361 119.820 120.300 -0.198 0.000 2.242 209 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 209 Y C 2.433 178.281 175.900 -0.085 0.000 1.137 209 Y CA 1.355 59.408 58.100 -0.078 0.000 1.181 209 Y CB -0.351 38.104 38.460 -0.009 0.000 0.989 209 Y HN -0.087 nan 8.280 nan 0.000 0.527 210 V N -0.693 119.230 119.914 0.016 0.000 2.548 210 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 210 V C 1.685 177.662 176.094 -0.195 0.000 1.055 210 V CA 2.140 64.346 62.300 -0.157 0.000 1.065 210 V CB -0.302 31.277 31.823 -0.406 0.000 0.681 210 V HN 0.243 nan 8.190 nan 0.000 0.462 211 D N 0.331 120.638 120.400 -0.156 0.000 2.104 211 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 211 D C 2.134 178.373 176.300 -0.102 0.000 0.994 211 D CA 1.973 55.887 54.000 -0.143 0.000 0.830 211 D CB -0.158 40.546 40.800 -0.160 0.000 0.959 211 D HN 0.572 nan 8.370 nan 0.000 0.452 212 E N -0.248 119.904 120.200 -0.081 0.000 2.150 212 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 212 E C 1.756 178.398 176.600 0.069 0.000 0.985 212 E CA 0.338 56.721 56.400 -0.029 0.000 0.814 212 E CB -0.332 29.329 29.700 -0.066 0.000 0.752 212 E HN 0.209 nan 8.360 nan 0.000 0.466 213 F N -0.255 119.647 119.950 -0.079 0.000 2.113 213 F HA -0.139 4.388 4.527 0.000 0.000 0.297 213 F C 1.981 177.778 175.800 -0.004 0.000 1.103 213 F CA 1.012 58.998 58.000 -0.023 0.000 1.248 213 F CB -0.486 38.461 39.000 -0.089 0.000 0.999 213 F HN -0.114 nan 8.300 nan 0.000 0.475 214 V N 1.429 121.244 119.914 -0.163 0.000 2.295 214 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 214 V C 2.639 178.609 176.094 -0.207 0.000 1.049 214 V CA 2.300 64.440 62.300 -0.267 0.000 1.024 214 V CB -0.838 30.835 31.823 -0.249 0.000 0.648 214 V HN 0.360 nan 8.190 nan 0.000 0.447 215 R N -0.946 119.484 120.500 -0.117 0.000 2.080 215 R HA -0.273 4.067 4.340 -0.000 0.000 0.236 215 R C 2.202 178.453 176.300 -0.082 0.000 1.137 215 R CA 2.530 58.580 56.100 -0.084 0.000 0.943 215 R CB -0.607 29.669 30.300 -0.041 0.000 0.846 215 R HN 0.603 nan 8.270 nan 0.000 0.431 216 W N 1.082 122.252 121.300 -0.217 0.000 2.374 216 W HA -0.002 4.658 4.660 -0.000 0.000 0.288 216 W C 1.774 178.107 176.519 -0.310 0.000 1.218 216 W CA 1.821 59.035 57.345 -0.218 0.000 1.245 216 W CB -0.520 28.828 29.460 -0.187 0.000 1.126 216 W HN 0.272 nan 8.180 nan 0.000 0.545 217 G N -0.177 108.345 108.800 -0.463 0.000 2.424 217 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.214 217 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.214 217 G C 1.405 175.983 174.900 -0.537 0.000 1.202 217 G CA 1.431 46.102 45.100 -0.715 0.000 0.793 217 G HN 0.328 nan 8.290 nan 0.000 0.534 218 C N 0.490 119.571 119.300 -0.364 0.000 2.401 218 C HA -0.089 4.371 4.460 -0.000 0.000 0.276 218 C C 3.373 178.201 174.990 -0.270 0.000 1.233 218 C CA 1.481 60.339 59.018 -0.267 0.000 1.753 218 C CB -0.934 26.695 27.740 -0.186 0.000 2.029 218 C HN 0.500 nan 8.230 nan 0.000 0.478 219 S N -0.289 115.231 115.700 -0.301 0.000 2.359 219 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 219 S C 2.008 176.407 174.600 -0.334 0.000 1.035 219 S CA 1.602 59.635 58.200 -0.278 0.000 1.018 219 S CB -0.299 62.743 63.200 -0.263 0.000 0.876 219 S HN 0.614 nan 8.310 nan 0.000 0.448 220 Q N 0.702 120.184 119.800 -0.530 0.000 2.124 220 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 220 Q C 2.267 178.116 176.000 -0.251 0.000 0.977 220 Q CA 1.324 56.852 55.803 -0.458 0.000 0.850 220 Q CB -0.636 27.684 28.738 -0.697 0.000 0.901 220 Q HN 0.649 nan 8.270 nan 0.000 0.429 221 I N 0.217 120.634 120.570 -0.255 0.000 2.335 221 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 221 I C 1.713 177.748 176.117 -0.136 0.000 1.129 221 I CA 0.658 61.854 61.300 -0.172 0.000 1.402 221 I CB -0.149 37.734 38.000 -0.195 0.000 1.069 221 I HN 0.147 nan 8.210 nan 0.000 0.424 222 L N -0.082 121.054 121.223 -0.145 0.000 2.240 222 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 222 L C 0.989 177.803 176.870 -0.094 0.000 1.106 222 L CA 1.167 55.942 54.840 -0.109 0.000 0.793 222 L CB -0.864 41.131 42.059 -0.106 0.000 0.927 222 L HN 0.136 nan 8.230 nan 0.000 0.446 223 D N 0.006 120.341 120.400 -0.109 0.000 2.339 223 D HA 0.053 4.693 4.640 -0.000 0.000 0.256 223 D C -1.725 174.531 176.300 -0.075 0.000 1.214 223 D CA -1.967 51.981 54.000 -0.086 0.000 0.877 223 D CB 1.503 42.246 40.800 -0.094 0.000 1.111 223 D HN -0.017 nan 8.370 nan 0.000 0.478 224 P HA -0.067 nan 4.420 nan 0.000 0.223 224 P C 0.388 177.657 177.300 -0.052 0.000 1.144 224 P CA 0.775 63.845 63.100 -0.051 0.000 0.783 224 P CB 0.355 32.032 31.700 -0.040 0.000 0.771 225 D N -1.690 118.678 120.400 -0.054 0.000 2.333 225 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 225 D C 0.746 177.002 176.300 -0.074 0.000 0.984 225 D CA 0.589 54.557 54.000 -0.053 0.000 0.873 225 D CB -0.052 40.724 40.800 -0.040 0.000 0.935 225 D HN 0.099 nan 8.370 nan 0.000 0.521 226 S N 1.111 116.760 115.700 -0.086 0.000 2.548 226 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 226 S C -1.676 172.816 174.600 -0.180 0.000 1.315 226 S CA -1.270 56.856 58.200 -0.123 0.000 1.050 226 S CB 1.645 64.792 63.200 -0.087 0.000 0.918 226 S HN -0.198 nan 8.310 nan 0.000 0.497 227 P HA 0.023 nan 4.420 nan 0.000 0.223 227 P C -0.737 176.374 177.300 -0.316 0.000 1.151 227 P CA 0.680 63.577 63.100 -0.338 0.000 0.787 227 P CB -0.013 31.423 31.700 -0.441 0.000 0.788 228 Y N 0.633 120.875 120.300 -0.097 0.000 2.537 228 Y HA 0.068 4.618 4.550 -0.000 0.000 0.339 228 Y C 1.822 177.633 175.900 -0.148 0.000 1.066 228 Y CA -0.201 57.821 58.100 -0.129 0.000 1.357 228 Y CB -0.484 37.849 38.460 -0.211 0.000 1.175 228 Y HN 0.001 nan 8.280 nan 0.000 0.525 229 I N -0.637 119.937 120.570 0.007 0.000 4.181 229 I HA 0.677 4.847 4.170 -0.000 0.000 0.331 229 I C 0.501 176.537 176.117 -0.134 0.000 1.312 229 I CA -0.098 61.171 61.300 -0.052 0.000 1.146 229 I CB 0.469 38.458 38.000 -0.018 0.000 1.074 229 I HN 0.433 nan 8.210 nan 0.000 0.402 230 A N 1.534 124.227 122.820 -0.211 0.000 2.594 230 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 230 A C -1.891 175.384 177.584 -0.514 0.000 1.105 230 A CA -0.491 51.238 52.037 -0.514 0.000 0.694 230 A CB 2.121 20.637 19.000 -0.807 0.000 1.291 230 A HN 0.230 nan 8.150 nan 0.000 0.410 231 L N 0.923 121.739 121.223 -0.678 0.000 2.457 231 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 231 L C -0.224 176.405 176.870 -0.402 0.000 0.979 231 L CA 0.073 54.669 54.840 -0.407 0.000 0.857 231 L CB 1.559 43.455 42.059 -0.272 0.000 1.213 231 L HN 0.686 nan 8.230 nan 0.000 0.418 232 S N 4.124 119.675 115.700 -0.249 0.000 2.523 232 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 232 S C -0.319 174.269 174.600 -0.020 0.000 1.281 232 S CA -0.324 57.864 58.200 -0.019 0.000 1.050 232 S CB 0.014 63.355 63.200 0.234 0.000 0.937 232 S HN 0.784 nan 8.310 nan 0.000 0.492 233 C N 3.990 123.259 119.300 -0.052 0.000 2.493 233 C HA 0.802 5.262 4.460 -0.000 0.000 0.326 233 C C 0.813 175.509 174.990 -0.490 0.000 1.200 233 C CA -1.158 57.689 59.018 -0.286 0.000 1.739 233 C CB 0.486 28.243 27.740 0.028 0.000 2.300 233 C HN 1.016 nan 8.230 nan 0.000 0.500 234 A N 1.753 123.942 122.820 -1.052 0.000 2.524 234 A HA 0.491 4.811 4.320 -0.000 0.000 0.250 234 A C 1.304 178.614 177.584 -0.457 0.000 1.078 234 A CA 0.951 52.450 52.037 -0.896 0.000 0.761 234 A CB -0.692 17.523 19.000 -1.308 0.000 1.012 234 A HN 2.197 nan 8.150 nan 0.000 0.500 235 G N 0.971 109.581 108.800 -0.317 0.000 2.352 235 G HA2 0.234 4.194 3.960 -0.000 0.000 0.204 235 G HA3 0.234 4.194 3.960 -0.000 0.000 0.204 235 G C 1.361 176.256 174.900 -0.008 0.000 1.004 235 G CA 0.871 45.952 45.100 -0.032 0.000 0.648 235 G HN 2.619 nan 8.290 nan 0.000 0.491 236 G N -0.365 108.416 108.800 -0.032 0.000 2.705 236 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.193 236 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.193 236 G C 0.052 175.015 174.900 0.104 0.000 1.015 236 G CA 0.516 45.640 45.100 0.040 0.000 0.743 236 G HN 1.024 nan 8.290 nan 0.000 0.476 237 N N 0.651 119.404 118.700 0.088 0.000 2.356 237 N HA 0.310 5.050 4.740 -0.000 0.000 0.252 237 N C -0.511 175.123 175.510 0.205 0.000 1.241 237 N CA 0.455 53.582 53.050 0.129 0.000 0.861 237 N CB 0.270 38.813 38.487 0.092 0.000 1.075 237 N HN 0.404 nan 8.380 nan 0.000 0.461 238 W N 5.800 127.104 121.300 0.007 0.000 2.463 238 W HA 0.460 5.120 4.660 -0.000 0.000 0.316 238 W C -1.582 174.928 176.519 -0.014 0.000 1.004 238 W CA -0.518 56.820 57.345 -0.013 0.000 1.309 238 W CB 0.438 29.891 29.460 -0.011 0.000 1.288 238 W HN 0.342 nan 8.180 nan 0.000 0.423 239 I N 5.616 125.980 120.570 -0.344 0.000 2.336 239 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 239 I C 0.501 176.374 176.117 -0.405 0.000 0.991 239 I CA 0.011 61.151 61.300 -0.266 0.000 1.227 239 I CB 2.139 40.032 38.000 -0.179 0.000 1.366 239 I HN 0.218 nan 8.210 nan 0.000 0.466 240 T N 3.263 117.688 114.554 -0.214 0.000 2.864 240 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 240 T C 0.950 175.592 174.700 -0.097 0.000 1.082 240 T CA 0.081 62.081 62.100 -0.168 0.000 1.009 240 T CB 1.743 70.587 68.868 -0.041 0.000 1.234 240 T HN 0.597 nan 8.240 nan 0.000 0.526 241 A N 0.617 123.391 122.820 -0.077 0.000 2.076 241 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 241 A C 1.209 178.771 177.584 -0.037 0.000 1.160 241 A CA 1.735 53.735 52.037 -0.062 0.000 0.653 241 A CB -0.628 18.340 19.000 -0.052 0.000 0.801 241 A HN 0.835 nan 8.150 nan 0.000 0.455 242 E N -0.204 119.986 120.200 -0.016 0.000 2.830 242 E HA 0.245 4.595 4.350 -0.000 0.000 0.225 242 E C -0.828 175.777 176.600 0.009 0.000 1.109 242 E CA -0.334 56.066 56.400 -0.001 0.000 1.392 242 E CB -0.111 29.597 29.700 0.014 0.000 1.349 242 E HN 0.151 nan 8.360 nan 0.000 0.433 243 T N 1.093 115.644 114.554 -0.005 0.000 2.859 243 T HA 0.129 4.479 4.350 -0.000 0.000 0.281 243 T C 0.807 175.506 174.700 -0.002 0.000 1.005 243 T CA -0.691 61.411 62.100 0.005 0.000 1.025 243 T CB 2.040 70.904 68.868 -0.008 0.000 0.977 243 T HN 0.099 nan 8.240 nan 0.000 0.458 244 E N 1.839 122.043 120.200 0.007 0.000 2.008 244 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 244 E C 0.955 177.554 176.600 -0.001 0.000 0.986 244 E CA 0.651 57.053 56.400 0.003 0.000 0.807 244 E CB -0.143 29.562 29.700 0.009 0.000 0.766 244 E HN 0.650 nan 8.360 nan 0.000 0.450 245 A N 2.257 125.079 122.820 0.004 0.000 2.690 245 A HA 0.385 4.705 4.320 -0.000 0.000 0.342 245 A C -2.167 175.417 177.584 0.000 0.000 1.410 245 A CA -1.338 50.701 52.037 0.003 0.000 0.958 245 A CB 0.497 19.503 19.000 0.011 0.000 1.153 245 A HN -0.094 nan 8.150 nan 0.000 0.497 246 P HA 0.055 nan 4.420 nan 0.000 0.263 246 P C 0.344 177.634 177.300 -0.016 0.000 1.386 246 P CA 0.779 63.863 63.100 -0.026 0.000 0.797 246 P CB 0.387 32.056 31.700 -0.051 0.000 1.381 247 E N -0.631 119.569 120.200 0.001 0.000 2.340 247 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 247 E C 1.240 177.861 176.600 0.035 0.000 0.996 247 E CA 0.554 56.960 56.400 0.011 0.000 0.869 247 E CB -0.369 29.337 29.700 0.011 0.000 0.835 247 E HN 0.152 nan 8.360 nan 0.000 0.493 248 E N 0.617 120.842 120.200 0.041 0.000 2.526 248 E HA 0.061 4.411 4.350 -0.000 0.000 0.198 248 E C 1.453 178.107 176.600 0.090 0.000 1.091 248 E CA 0.502 56.941 56.400 0.064 0.000 0.880 248 E CB -0.288 29.447 29.700 0.058 0.000 0.873 248 E HN 0.298 nan 8.360 nan 0.000 0.527 249 A N 0.531 123.398 122.820 0.080 0.000 1.865 249 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 249 A C 1.152 178.878 177.584 0.237 0.000 1.191 249 A CA 0.909 53.019 52.037 0.121 0.000 0.623 249 A CB -0.100 18.928 19.000 0.047 0.000 0.826 249 A HN 0.249 nan 8.150 nan 0.000 0.444 250 I N 0.641 121.325 120.570 0.190 0.000 2.412 250 I HA 0.154 4.324 4.170 -0.000 0.000 0.279 250 I C 0.029 176.300 176.117 0.256 0.000 1.063 250 I CA -0.193 61.273 61.300 0.276 0.000 1.193 250 I CB 1.250 39.381 38.000 0.219 0.000 1.370 250 I HN 0.151 nan 8.210 nan 0.000 0.479 251 S N 3.444 119.283 115.700 0.232 0.000 2.474 251 S HA 0.097 4.567 4.470 -0.000 0.000 0.276 251 S C 0.984 175.737 174.600 0.255 0.000 1.227 251 S CA -0.526 57.786 58.200 0.187 0.000 1.050 251 S CB 0.602 63.879 63.200 0.128 0.000 0.939 251 S HN 0.480 nan 8.310 nan 0.000 0.490 252 D N 3.731 124.293 120.400 0.270 0.000 2.271 252 D HA -0.115 4.525 4.640 -0.000 0.000 0.207 252 D C 1.629 178.115 176.300 0.309 0.000 0.983 252 D CA 0.682 54.895 54.000 0.353 0.000 0.878 252 D CB -0.120 40.814 40.800 0.223 0.000 0.920 252 D HN 0.526 nan 8.370 nan 0.000 0.479 253 L N 0.436 121.773 121.223 0.190 0.000 2.191 253 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 253 L C 1.997 178.931 176.870 0.107 0.000 1.103 253 L CA 1.259 56.176 54.840 0.129 0.000 0.769 253 L CB -0.668 41.440 42.059 0.082 0.000 0.908 253 L HN -0.017 nan 8.230 nan 0.000 0.438 254 A N -0.884 121.997 122.820 0.102 0.000 1.883 254 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 254 A C 2.088 179.651 177.584 -0.035 0.000 1.186 254 A CA 1.836 53.877 52.037 0.007 0.000 0.624 254 A CB -1.219 17.663 19.000 -0.197 0.000 0.822 254 A HN 0.690 nan 8.150 nan 0.000 0.444 255 W N -0.051 121.343 121.300 0.157 0.000 2.611 255 W HA -0.015 4.645 4.660 -0.000 0.000 0.251 255 W C 2.098 178.658 176.519 0.068 0.000 1.265 255 W CA 1.372 58.796 57.345 0.130 0.000 1.295 255 W CB -0.095 29.444 29.460 0.132 0.000 1.129 255 W HN 0.511 nan 8.180 nan 0.000 0.630 256 K N 0.631 121.141 120.400 0.183 0.000 2.276 256 K HA -0.033 4.287 4.320 -0.000 0.000 0.198 256 K C 1.844 178.428 176.600 -0.027 0.000 1.052 256 K CA 0.580 56.923 56.287 0.093 0.000 0.984 256 K CB 0.167 32.715 32.500 0.080 0.000 0.836 256 K HN -0.079 nan 8.250 nan 0.000 0.490 257 K N -0.432 119.875 120.400 -0.156 0.000 2.137 257 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 257 K C -0.135 176.075 176.600 -0.651 0.000 1.052 257 K CA 0.813 56.835 56.287 -0.442 0.000 0.961 257 K CB 0.134 32.229 32.500 -0.676 0.000 0.741 257 K HN 0.225 nan 8.250 nan 0.000 0.452 258 H N 0.161 119.174 119.070 -0.094 0.000 2.529 258 H HA 0.219 4.775 4.556 -0.000 0.000 0.348 258 H C -0.516 174.786 175.328 -0.043 0.000 1.079 258 H CA -0.752 55.218 56.048 -0.130 0.000 1.198 258 H CB 1.497 31.142 29.762 -0.195 0.000 1.521 258 H HN -0.046 nan 8.280 nan 0.000 0.514 262 A N 1.230 123.622 122.820 -0.714 0.000 2.430 262 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 262 A C -1.782 175.212 177.584 -0.983 0.000 1.124 262 A CA -0.555 51.147 52.037 -0.557 0.000 0.766 262 A CB 1.683 20.418 19.000 -0.441 0.000 1.328 262 A HN 0.434 nan 8.150 nan 0.000 0.424 263 W N 1.381 122.315 121.300 -0.611 0.000 3.042 263 W HA 0.368 5.028 4.660 0.000 0.000 0.337 263 W C -1.194 175.006 176.519 -0.532 0.000 1.086 263 W CA -0.295 56.798 57.345 -0.420 0.000 1.236 263 W CB 1.640 31.105 29.460 0.009 0.000 1.381 263 W HN 0.714 nan 8.180 nan 0.000 0.472 264 H N 4.023 123.176 119.070 0.139 0.000 2.539 264 H HA 0.350 4.906 4.556 -0.000 0.000 0.332 264 H C -0.394 174.978 175.328 0.073 0.000 1.031 264 H CA -0.699 55.403 56.048 0.089 0.000 1.206 264 H CB 2.674 32.406 29.762 -0.050 0.000 1.446 264 H HN 0.151 nan 8.280 nan 0.000 0.496 265 L N 5.574 126.930 121.223 0.222 0.000 2.288 265 L HA 0.303 4.643 4.340 -0.000 0.000 0.283 265 L C -0.027 176.942 176.870 0.164 0.000 1.072 265 L CA -0.398 54.450 54.840 0.013 0.000 0.862 265 L CB -0.033 41.880 42.059 -0.243 0.000 1.245 265 L HN 0.449 nan 8.230 nan 0.000 0.432 266 I N 2.780 123.405 120.570 0.091 0.000 2.612 266 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 266 I C 0.738 176.955 176.117 0.167 0.000 1.011 266 I CA -0.151 61.230 61.300 0.135 0.000 1.326 266 I CB 1.735 39.758 38.000 0.038 0.000 1.427 266 I HN 0.500 nan 8.210 nan 0.000 0.537 267 T N 0.890 115.534 114.554 0.149 0.000 2.916 267 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 267 T C 0.702 175.441 174.700 0.066 0.000 1.064 267 T CA -0.296 61.846 62.100 0.070 0.000 1.011 267 T CB 1.811 70.685 68.868 0.010 0.000 1.152 267 T HN 0.603 nan 8.240 nan 0.000 0.510 268 A N 1.359 124.200 122.820 0.035 0.000 1.917 268 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 268 A C 1.770 179.385 177.584 0.051 0.000 1.182 268 A CA 2.072 54.135 52.037 0.043 0.000 0.633 268 A CB -1.034 17.978 19.000 0.021 0.000 0.819 268 A HN 0.978 nan 8.150 nan 0.000 0.448 269 D N -1.419 119.009 120.400 0.047 0.000 2.319 269 D HA 0.254 4.894 4.640 -0.000 0.000 0.230 269 D C 0.989 177.339 176.300 0.083 0.000 1.094 269 D CA 0.618 54.652 54.000 0.056 0.000 0.856 269 D CB -0.998 39.830 40.800 0.047 0.000 0.915 269 D HN 0.844 nan 8.370 nan 0.000 0.517 270 G N 1.252 110.112 108.800 0.101 0.000 2.350 270 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.298 270 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.298 270 G C 0.169 175.174 174.900 0.175 0.000 1.037 270 G CA -0.098 45.080 45.100 0.130 0.000 1.074 270 G HN 0.355 nan 8.290 nan 0.000 0.511 271 Q N -0.602 119.326 119.800 0.214 0.000 2.158 271 Q HA 0.339 4.679 4.340 -0.000 0.000 0.306 271 Q C 1.287 177.512 176.000 0.374 0.000 0.878 271 Q CA 0.311 56.317 55.803 0.338 0.000 1.136 271 Q CB 0.775 29.669 28.738 0.259 0.000 1.253 271 Q HN 0.618 nan 8.270 nan 0.000 0.441 272 G N 0.501 109.529 108.800 0.380 0.000 2.546 272 G HA2 0.604 4.564 3.960 -0.000 0.000 0.239 272 G HA3 0.604 4.564 3.960 -0.000 0.000 0.239 272 G C -0.119 175.078 174.900 0.494 0.000 1.476 272 G CA -0.350 45.040 45.100 0.483 0.000 1.064 272 G HN 0.209 nan 8.290 nan 0.000 0.561 273 I N -0.317 120.510 120.570 0.429 0.000 2.499 273 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 273 I C -0.586 175.725 176.117 0.323 0.000 1.048 273 I CA -0.394 61.130 61.300 0.373 0.000 1.062 273 I CB 2.529 40.743 38.000 0.357 0.000 1.238 273 I HN 0.221 nan 8.210 nan 0.000 0.426 274 T N 6.875 121.557 114.554 0.213 0.000 2.824 274 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 274 T C -0.653 173.958 174.700 -0.149 0.000 0.995 274 T CA -0.372 61.798 62.100 0.117 0.000 1.009 274 T CB 1.468 70.489 68.868 0.255 0.000 0.955 274 T HN 0.366 nan 8.240 nan 0.000 0.452 275 L N 4.261 125.294 121.223 -0.317 0.000 2.376 275 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 275 L C -1.436 175.349 176.870 -0.142 0.000 0.987 275 L CA -0.687 53.906 54.840 -0.412 0.000 0.828 275 L CB 1.144 42.616 42.059 -0.977 0.000 1.249 275 L HN 0.389 nan 8.230 nan 0.000 0.409 276 V N 3.512 123.404 119.914 -0.036 0.000 2.495 276 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 276 V C -0.327 175.893 176.094 0.211 0.000 1.031 276 V CA -0.702 61.679 62.300 0.136 0.000 0.871 276 V CB 1.727 33.708 31.823 0.264 0.000 0.988 276 V HN 0.761 nan 8.190 nan 0.000 0.432 277 N N 3.751 122.603 118.700 0.253 0.000 2.645 277 N HA 0.274 5.014 4.740 -0.000 0.000 0.233 277 N C 1.042 176.676 175.510 0.208 0.000 1.058 277 N CA -0.441 52.775 53.050 0.276 0.000 0.942 277 N CB 0.456 39.214 38.487 0.452 0.000 1.210 277 N HN 0.761 nan 8.380 nan 0.000 0.512 278 I N 0.044 120.689 120.570 0.124 0.000 3.001 278 I HA 0.233 4.403 4.170 -0.000 0.000 0.268 278 I C 1.118 177.252 176.117 0.027 0.000 1.267 278 I CA 0.287 61.592 61.300 0.007 0.000 1.472 278 I CB -0.808 37.090 38.000 -0.170 0.000 1.089 278 I HN 0.475 nan 8.210 nan 0.000 0.468 279 G N 1.128 109.992 108.800 0.107 0.000 2.498 279 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.245 279 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.245 279 G C -0.451 174.492 174.900 0.072 0.000 1.204 279 G CA -0.012 45.164 45.100 0.126 0.000 0.933 279 G HN 0.610 nan 8.290 nan 0.000 0.574 280 V N 0.613 120.565 119.914 0.063 0.000 2.735 280 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 280 V C 0.489 176.591 176.094 0.012 0.000 1.061 280 V CA 1.374 63.699 62.300 0.041 0.000 0.913 280 V CB 1.189 33.066 31.823 0.090 0.000 1.005 280 V HN 3.032 nan 8.190 nan 0.000 0.428 281 G N 5.916 114.708 108.800 -0.013 0.000 2.640 281 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 281 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 281 G C -2.796 172.065 174.900 -0.065 0.000 1.229 281 G CA -0.162 44.925 45.100 -0.021 0.000 0.796 281 G HN 0.605 nan 8.290 nan 0.000 0.654 282 P HA 0.034 nan 4.420 nan 0.000 0.221 282 P C 2.071 179.313 177.300 -0.096 0.000 1.150 282 P CA 1.562 64.604 63.100 -0.096 0.000 0.800 282 P CB 0.227 31.877 31.700 -0.082 0.000 0.787 283 S N -0.620 115.044 115.700 -0.061 0.000 2.359 283 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 283 S C 1.821 176.360 174.600 -0.102 0.000 1.035 283 S CA 1.479 59.646 58.200 -0.055 0.000 1.018 283 S CB -1.117 62.072 63.200 -0.019 0.000 0.876 283 S HN 0.336 nan 8.310 nan 0.000 0.448 284 N N 0.837 119.465 118.700 -0.120 0.000 2.171 284 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 284 N C 2.019 177.377 175.510 -0.254 0.000 1.021 284 N CA 0.848 53.790 53.050 -0.180 0.000 0.854 284 N CB -0.201 38.202 38.487 -0.141 0.000 0.994 284 N HN 0.382 nan 8.380 nan 0.000 0.426 285 A N 1.952 124.615 122.820 -0.262 0.000 1.908 285 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 285 A C 2.092 179.462 177.584 -0.356 0.000 1.181 285 A CA 1.409 53.215 52.037 -0.386 0.000 0.627 285 A CB -0.477 18.318 19.000 -0.341 0.000 0.818 285 A HN 0.223 nan 8.150 nan 0.000 0.445 286 K N -0.937 119.326 120.400 -0.228 0.000 2.002 286 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 286 K C 2.060 178.562 176.600 -0.163 0.000 1.048 286 K CA 1.920 58.114 56.287 -0.155 0.000 0.930 286 K CB -0.455 31.992 32.500 -0.089 0.000 0.714 286 K HN 0.430 nan 8.250 nan 0.000 0.438 287 T N 1.910 116.352 114.554 -0.187 0.000 2.652 287 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 287 T C 1.827 176.355 174.700 -0.286 0.000 1.039 287 T CA 1.558 63.523 62.100 -0.224 0.000 1.153 287 T CB -0.294 68.442 68.868 -0.220 0.000 0.863 287 T HN 0.222 nan 8.240 nan 0.000 0.428 288 I N 0.892 121.289 120.570 -0.288 0.000 2.208 288 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 288 I C 2.424 178.421 176.117 -0.199 0.000 1.097 288 I CA 0.857 62.030 61.300 -0.211 0.000 1.363 288 I CB -0.598 37.254 38.000 -0.248 0.000 1.051 288 I HN 0.314 nan 8.210 nan 0.000 0.413 289 C N 0.387 119.502 119.300 -0.308 0.000 2.425 289 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 289 C C 2.407 177.365 174.990 -0.054 0.000 1.280 289 C CA 0.848 59.731 59.018 -0.226 0.000 1.744 289 C CB -1.293 26.320 27.740 -0.211 0.000 1.989 289 C HN 0.523 nan 8.230 nan 0.000 0.491 290 D N -0.063 120.254 120.400 -0.138 0.000 2.116 290 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 290 D C 1.968 177.990 176.300 -0.464 0.000 0.998 290 D CA 1.444 55.272 54.000 -0.287 0.000 0.836 290 D CB -0.411 40.179 40.800 -0.351 0.000 0.951 290 D HN 0.613 nan 8.370 nan 0.000 0.449 291 H N -0.694 118.285 119.070 -0.152 0.000 2.384 291 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 291 H C 2.112 177.290 175.328 -0.250 0.000 1.057 291 H CA 0.188 56.113 56.048 -0.205 0.000 1.370 291 H CB -0.516 29.176 29.762 -0.116 0.000 1.417 291 H HN 0.085 nan 8.280 nan 0.000 0.527 292 L N 1.546 122.750 121.223 -0.033 0.000 2.191 292 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 292 L C 2.377 179.268 176.870 0.035 0.000 1.103 292 L CA 1.334 56.173 54.840 -0.002 0.000 0.769 292 L CB -0.888 41.271 42.059 0.166 0.000 0.908 292 L HN 0.172 nan 8.230 nan 0.000 0.438 293 A N -0.804 121.992 122.820 -0.040 0.000 1.978 293 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 293 A C 2.260 179.659 177.584 -0.308 0.000 1.170 293 A CA 1.962 53.914 52.037 -0.142 0.000 0.636 293 A CB -1.197 17.433 19.000 -0.618 0.000 0.810 293 A HN 0.479 nan 8.150 nan 0.000 0.448 294 V N -2.468 117.109 119.914 -0.562 0.000 2.759 294 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 294 V C 1.834 177.829 176.094 -0.165 0.000 1.080 294 V CA 1.603 63.577 62.300 -0.542 0.000 1.101 294 V CB -0.807 30.666 31.823 -0.583 0.000 0.698 294 V HN 0.448 nan 8.190 nan 0.000 0.477 295 L N -0.157 120.989 121.223 -0.128 0.000 2.599 295 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 295 L C 0.898 177.693 176.870 -0.124 0.000 1.141 295 L CA -0.091 54.709 54.840 -0.066 0.000 0.877 295 L CB -0.374 41.598 42.059 -0.145 0.000 1.009 295 L HN 0.329 nan 8.230 nan 0.000 0.447 296 R N -1.477 118.932 120.500 -0.152 0.000 3.188 296 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 296 R C -2.192 174.020 176.300 -0.147 0.000 0.918 296 R CA 0.046 56.034 56.100 -0.187 0.000 0.629 296 R CB -2.242 27.810 30.300 -0.413 0.000 1.087 296 R HN 0.260 nan 8.270 nan 0.000 0.462 297 P HA -0.002 nan 4.420 nan 0.000 0.270 297 P C 0.724 177.924 177.300 -0.167 0.000 1.227 297 P CA -0.161 62.875 63.100 -0.106 0.000 0.788 297 P CB 0.518 32.225 31.700 0.011 0.000 0.926 298 D N -0.811 119.435 120.400 -0.256 0.000 2.305 298 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 298 D C 0.246 176.416 176.300 -0.216 0.000 0.974 298 D CA 0.863 54.754 54.000 -0.182 0.000 0.871 298 D CB 0.544 41.097 40.800 -0.411 0.000 0.947 298 D HN 0.064 nan 8.370 nan 0.000 0.516 299 V N 0.162 119.954 119.914 -0.203 0.000 3.155 299 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 299 V C -2.189 173.950 176.094 0.074 0.000 1.639 299 V CA -0.953 61.277 62.300 -0.117 0.000 1.006 299 V CB 1.685 33.525 31.823 0.029 0.000 1.244 299 V HN 0.134 nan 8.190 nan 0.000 0.458 300 W N 5.901 127.234 121.300 0.054 0.000 3.097 300 W HA 0.871 5.531 4.660 -0.000 0.000 0.335 300 W C -2.160 174.415 176.519 0.093 0.000 1.114 300 W CA -1.329 56.009 57.345 -0.012 0.000 1.231 300 W CB 0.582 30.018 29.460 -0.040 0.000 1.388 300 W HN 0.500 nan 8.180 nan 0.000 0.485 304 G N 3.772 112.504 108.800 -0.112 0.000 2.788 304 G HA2 0.672 4.632 3.960 -0.000 0.000 0.293 304 G HA3 0.672 4.632 3.960 -0.000 0.000 0.293 304 G C -1.041 173.982 174.900 0.206 0.000 1.392 304 G CA -0.598 44.438 45.100 -0.106 0.000 0.810 304 G HN 0.627 nan 8.290 nan 0.000 0.508 305 H N -2.431 116.775 119.070 0.227 0.000 2.508 305 H HA 0.759 5.315 4.556 -0.000 0.000 0.358 305 H C 0.470 175.781 175.328 -0.029 0.000 1.212 305 H CA -0.650 55.420 56.048 0.036 0.000 1.356 305 H CB 1.247 30.853 29.762 -0.259 0.000 1.525 305 H HN 0.919 nan 8.280 nan 0.000 0.578 306 C N -0.039 119.298 119.300 0.062 0.000 3.332 306 C HA 0.880 5.340 4.460 -0.000 0.000 0.329 306 C C 0.400 175.410 174.990 0.033 0.000 1.434 306 C CA -0.526 58.516 59.018 0.040 0.000 1.314 306 C CB 1.055 28.793 27.740 -0.003 0.000 1.664 306 C HN 1.240 nan 8.230 nan 0.000 0.457 307 G N 0.262 109.095 108.800 0.055 0.000 2.332 307 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 307 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 307 G C 0.155 175.081 174.900 0.043 0.000 1.123 307 G CA 0.081 45.233 45.100 0.086 0.000 0.873 307 G HN 1.526 nan 8.290 nan 0.000 0.460 308 G N 0.745 109.570 108.800 0.042 0.000 2.353 308 G HA2 0.432 4.392 3.960 -0.000 0.000 0.284 308 G HA3 0.432 4.392 3.960 -0.000 0.000 0.284 308 G C 0.677 175.630 174.900 0.088 0.000 1.172 308 G CA -0.603 44.511 45.100 0.024 0.000 0.854 308 G HN 0.565 nan 8.290 nan 0.000 0.485 309 L N 1.633 122.899 121.223 0.072 0.000 2.590 309 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 309 L C 0.780 177.776 176.870 0.211 0.000 1.099 309 L CA -0.085 54.846 54.840 0.152 0.000 0.872 309 L CB -0.039 42.080 42.059 0.100 0.000 1.088 309 L HN 0.240 nan 8.230 nan 0.000 0.479 310 R N 0.911 121.469 120.500 0.096 0.000 2.346 310 R HA 0.113 4.453 4.340 -0.000 0.000 0.311 310 R C 0.944 177.146 176.300 -0.164 0.000 0.983 310 R CA -0.309 55.817 56.100 0.044 0.000 0.880 310 R CB 1.409 31.705 30.300 -0.005 0.000 1.100 310 R HN 0.064 nan 8.270 nan 0.000 0.453 311 E N 1.306 121.331 120.200 -0.292 0.000 2.209 311 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 311 E C 0.910 177.305 176.600 -0.341 0.000 0.993 311 E CA 1.951 57.929 56.400 -0.703 0.000 0.819 311 E CB -0.084 29.402 29.700 -0.357 0.000 0.745 311 E HN 0.500 nan 8.360 nan 0.000 0.477 312 S N -0.810 114.782 115.700 -0.181 0.000 2.607 312 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 312 S C 0.629 175.153 174.600 -0.127 0.000 0.969 312 S CA -0.302 57.822 58.200 -0.127 0.000 0.927 312 S CB -0.340 62.813 63.200 -0.078 0.000 0.772 312 S HN 0.320 nan 8.310 nan 0.000 0.533 313 Q N 1.010 120.723 119.800 -0.144 0.000 2.259 313 Q HA 0.687 5.027 4.340 -0.000 0.000 0.249 313 Q C -0.540 175.381 176.000 -0.132 0.000 0.914 313 Q CA -0.344 55.388 55.803 -0.119 0.000 0.904 313 Q CB 1.517 30.198 28.738 -0.095 0.000 1.213 313 Q HN 0.475 nan 8.270 nan 0.000 0.428 314 A N 2.729 125.472 122.820 -0.128 0.000 2.337 314 A HA 0.504 4.824 4.320 -0.000 0.000 0.329 314 A C -0.295 177.223 177.584 -0.111 0.000 1.146 314 A CA -0.805 51.151 52.037 -0.136 0.000 0.800 314 A CB 0.641 19.538 19.000 -0.172 0.000 1.220 314 A HN 0.786 nan 8.150 nan 0.000 0.472 315 I N 1.632 122.161 120.570 -0.069 0.000 2.826 315 I HA 0.188 4.358 4.170 -0.000 0.000 0.295 315 I C 1.486 177.608 176.117 0.008 0.000 1.213 315 I CA 2.073 63.373 61.300 -0.001 0.000 1.436 315 I CB 0.317 38.368 38.000 0.086 0.000 1.348 315 I HN 1.105 nan 8.210 nan 0.000 0.570 316 G N 4.078 112.876 108.800 -0.004 0.000 2.238 316 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 316 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 316 G C 0.031 174.701 174.900 -0.382 0.000 0.996 316 G CA -0.472 44.585 45.100 -0.071 0.000 0.632 316 G HN 0.566 nan 8.290 nan 0.000 0.503 317 D N 0.139 120.348 120.400 -0.319 0.000 2.357 317 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 317 D C 0.131 176.154 176.300 -0.463 0.000 1.153 317 D CA 0.327 54.088 54.000 -0.400 0.000 0.918 317 D CB 0.351 41.034 40.800 -0.195 0.000 1.181 317 D HN 0.197 nan 8.370 nan 0.000 0.435 318 Y N -0.544 119.726 120.300 -0.049 0.000 2.387 318 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 318 Y C 0.300 176.175 175.900 -0.041 0.000 1.133 318 Y CA -0.942 57.120 58.100 -0.063 0.000 1.152 318 Y CB 1.305 39.736 38.460 -0.048 0.000 1.215 318 Y HN -0.074 nan 8.280 nan 0.000 0.466 319 V N 4.407 124.406 119.914 0.141 0.000 2.407 319 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 319 V C -1.084 175.046 176.094 0.061 0.000 1.018 319 V CA -0.773 61.559 62.300 0.054 0.000 0.842 319 V CB 1.686 33.510 31.823 0.002 0.000 0.996 319 V HN 0.526 nan 8.190 nan 0.000 0.426 320 L N 5.764 127.008 121.223 0.034 0.000 2.262 320 L HA 0.811 5.151 4.340 -0.000 0.000 0.288 320 L C 0.557 177.400 176.870 -0.044 0.000 1.035 320 L CA -0.055 54.809 54.840 0.040 0.000 0.820 320 L CB 1.000 43.107 42.059 0.081 0.000 1.204 320 L HN 0.726 nan 8.230 nan 0.000 0.424 321 A N 3.759 126.552 122.820 -0.046 0.000 2.454 321 A HA 0.369 4.689 4.320 -0.000 0.000 0.260 321 A C 0.357 177.871 177.584 -0.117 0.000 1.106 321 A CA 0.189 52.116 52.037 -0.184 0.000 0.780 321 A CB -0.190 18.616 19.000 -0.323 0.000 1.044 321 A HN 0.965 nan 8.150 nan 0.000 0.498 322 H N 0.311 119.240 119.070 -0.235 0.000 2.893 322 H HA 0.636 5.192 4.556 0.000 0.000 0.270 322 H C -0.160 175.056 175.328 -0.188 0.000 1.095 322 H CA -0.200 55.758 56.048 -0.151 0.000 1.186 322 H CB -0.474 29.234 29.762 -0.090 0.000 1.562 322 H HN 1.021 nan 8.280 nan 0.000 0.536 323 A N -0.158 122.605 122.820 -0.096 0.000 2.567 323 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 323 A C -2.225 175.079 177.584 -0.466 0.000 1.048 323 A CA -0.890 51.026 52.037 -0.201 0.000 0.661 323 A CB 0.652 19.567 19.000 -0.142 0.000 1.288 323 A HN 0.158 nan 8.150 nan 0.000 0.424 324 Y N -0.610 119.686 120.300 -0.007 0.000 2.457 324 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 324 Y C -0.396 175.458 175.900 -0.075 0.000 0.994 324 Y CA -0.702 57.370 58.100 -0.047 0.000 1.031 324 Y CB 2.186 40.608 38.460 -0.063 0.000 1.246 324 Y HN 0.626 nan 8.280 nan 0.000 0.449 325 L N 4.242 125.490 121.223 0.041 0.000 2.270 325 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 325 L C -0.379 176.472 176.870 -0.032 0.000 1.059 325 L CA -0.709 54.119 54.840 -0.020 0.000 0.839 325 L CB 0.343 42.352 42.059 -0.083 0.000 1.221 325 L HN 0.537 nan 8.230 nan 0.000 0.431 326 R N 3.639 124.121 120.500 -0.030 0.000 2.609 326 R HA 0.140 4.480 4.340 -0.000 0.000 0.271 326 R C -0.441 175.796 176.300 -0.105 0.000 1.403 326 R CA 0.071 56.128 56.100 -0.071 0.000 1.138 326 R CB -0.064 30.192 30.300 -0.073 0.000 1.142 326 R HN 0.555 nan 8.270 nan 0.000 0.559 327 D N 0.805 121.110 120.400 -0.157 0.000 2.525 327 D HA -0.033 4.607 4.640 -0.000 0.000 0.229 327 D C 0.336 176.348 176.300 -0.480 0.000 1.202 327 D CA 0.211 54.053 54.000 -0.265 0.000 0.828 327 D CB 0.556 41.270 40.800 -0.142 0.000 1.008 327 D HN 0.454 nan 8.370 nan 0.000 0.493 328 D N -0.981 119.208 120.400 -0.351 0.000 2.333 328 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 328 D C 0.840 176.999 176.300 -0.236 0.000 0.984 328 D CA 0.479 54.311 54.000 -0.280 0.000 0.873 328 D CB -0.003 40.700 40.800 -0.162 0.000 0.935 328 D HN 0.114 nan 8.370 nan 0.000 0.521 329 H N -0.521 118.537 119.070 -0.019 0.000 5.083 329 H HA -0.214 4.342 4.556 0.000 0.000 0.082 329 H C 1.867 177.184 175.328 -0.019 0.000 0.560 329 H CA 1.352 57.392 56.048 -0.013 0.000 1.129 329 H CB -1.641 28.121 29.762 0.000 0.000 0.554 329 H HN 0.248 nan 8.280 nan 0.000 0.676 330 V N 1.524 121.489 119.914 0.084 0.000 2.636 330 V HA -0.192 3.928 4.120 -0.000 0.000 0.258 330 V C 2.076 178.178 176.094 0.014 0.000 1.092 330 V CA 2.427 64.749 62.300 0.038 0.000 1.110 330 V CB -0.400 31.422 31.823 -0.001 0.000 0.685 330 V HN 0.383 nan 8.190 nan 0.000 0.481 331 L N -1.019 120.202 121.223 -0.004 0.000 2.906 331 L HA 0.227 4.567 4.340 -0.000 0.000 0.255 331 L C 1.542 178.407 176.870 -0.008 0.000 1.166 331 L CA -0.099 54.730 54.840 -0.018 0.000 0.977 331 L CB 0.139 42.163 42.059 -0.057 0.000 1.313 331 L HN 0.194 nan 8.230 nan 0.000 0.549 332 D N 1.393 121.803 120.400 0.017 0.000 2.158 332 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 332 D C 2.188 178.494 176.300 0.011 0.000 0.995 332 D CA 1.584 55.596 54.000 0.020 0.000 0.846 332 D CB 0.187 41.018 40.800 0.052 0.000 0.941 332 D HN 0.350 nan 8.370 nan 0.000 0.456 333 A N 0.522 123.350 122.820 0.013 0.000 1.873 333 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 333 A C 2.390 179.978 177.584 0.007 0.000 1.186 333 A CA 2.066 54.108 52.037 0.010 0.000 0.616 333 A CB -0.676 18.332 19.000 0.013 0.000 0.823 333 A HN 0.248 nan 8.150 nan 0.000 0.442 334 V N -4.111 115.806 119.914 0.005 0.000 3.235 334 V HA 0.363 4.483 4.120 -0.000 0.000 0.259 334 V C 0.593 176.686 176.094 -0.002 0.000 1.133 334 V CA 0.710 63.012 62.300 0.003 0.000 1.128 334 V CB -0.149 31.676 31.823 0.003 0.000 0.757 334 V HN 0.291 nan 8.190 nan 0.000 0.469 335 L N 1.740 122.957 121.223 -0.009 0.000 2.534 335 L HA 0.667 5.007 4.340 -0.000 0.000 0.259 335 L C -2.878 173.980 176.870 -0.021 0.000 1.108 335 L CA -1.811 53.022 54.840 -0.012 0.000 0.905 335 L CB 1.464 43.505 42.059 -0.030 0.000 1.138 335 L HN -0.004 nan 8.230 nan 0.000 0.475 336 P HA 0.088 nan 4.420 nan 0.000 0.263 336 P C -2.061 175.226 177.300 -0.022 0.000 1.175 336 P CA -0.636 62.458 63.100 -0.009 0.000 0.761 336 P CB 0.230 31.929 31.700 -0.002 0.000 0.794 337 P HA -0.184 nan 4.420 nan 0.000 0.222 337 P C 0.703 177.988 177.300 -0.025 0.000 1.142 337 P CA 1.364 64.452 63.100 -0.021 0.000 0.788 337 P CB -0.191 31.510 31.700 0.002 0.000 0.767 338 D N -1.793 118.596 120.400 -0.019 0.000 2.339 338 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 338 D C 0.380 176.665 176.300 -0.025 0.000 1.050 338 D CA 0.185 54.174 54.000 -0.017 0.000 0.856 338 D CB -0.049 40.748 40.800 -0.007 0.000 0.922 338 D HN 0.100 nan 8.370 nan 0.000 0.518 339 I N 3.482 124.027 120.570 -0.041 0.000 2.352 339 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 339 I C -2.030 174.016 176.117 -0.118 0.000 1.036 339 I CA -2.385 58.882 61.300 -0.055 0.000 1.336 339 I CB 0.560 38.530 38.000 -0.049 0.000 1.407 339 I HN -0.157 nan 8.210 nan 0.000 0.497 340 P HA 0.210 nan 4.420 nan 0.000 0.271 340 P C -0.702 176.453 177.300 -0.243 0.000 1.226 340 P CA -0.229 62.802 63.100 -0.114 0.000 0.765 340 P CB 1.151 32.824 31.700 -0.045 0.000 0.835 341 I N 6.202 126.641 120.570 -0.218 0.000 2.306 341 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 341 I C -1.244 174.891 176.117 0.031 0.000 1.036 341 I CA -2.664 58.467 61.300 -0.283 0.000 1.221 341 I CB 0.492 38.334 38.000 -0.262 0.000 1.385 341 I HN 0.280 nan 8.210 nan 0.000 0.472 342 P HA 0.336 nan 4.420 nan 0.000 0.279 342 P C -0.377 177.083 177.300 0.267 0.000 1.282 342 P CA -0.358 62.837 63.100 0.158 0.000 0.788 342 P CB 1.104 32.886 31.700 0.137 0.000 1.139 343 S N -0.408 115.381 115.700 0.149 0.000 2.593 343 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 343 S C 0.076 174.667 174.600 -0.014 0.000 1.112 343 S CA -0.577 57.688 58.200 0.109 0.000 1.043 343 S CB 0.451 63.701 63.200 0.082 0.000 1.054 343 S HN 0.223 nan 8.310 nan 0.000 0.516 344 I N 2.828 123.318 120.570 -0.133 0.000 2.291 344 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 344 I C 1.371 177.442 176.117 -0.077 0.000 1.050 344 I CA -0.653 60.555 61.300 -0.154 0.000 1.245 344 I CB -0.179 37.645 38.000 -0.294 0.000 1.405 344 I HN 0.802 nan 8.210 nan 0.000 0.478 345 A N 5.906 128.700 122.820 -0.043 0.000 1.903 345 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 345 A C 1.954 179.528 177.584 -0.017 0.000 1.191 345 A CA 1.823 53.845 52.037 -0.025 0.000 0.638 345 A CB -0.321 18.667 19.000 -0.020 0.000 0.823 345 A HN 0.676 nan 8.150 nan 0.000 0.451 346 E N -0.366 119.821 120.200 -0.022 0.000 2.070 346 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 346 E C 1.962 178.563 176.600 0.003 0.000 1.004 346 E CA 1.419 57.816 56.400 -0.005 0.000 0.805 346 E CB -0.684 29.012 29.700 -0.007 0.000 0.744 346 E HN 0.380 nan 8.360 nan 0.000 0.451 347 V N 1.128 121.028 119.914 -0.023 0.000 2.515 347 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 347 V C 2.192 178.304 176.094 0.031 0.000 1.058 347 V CA 1.439 63.737 62.300 -0.002 0.000 1.064 347 V CB -0.463 31.333 31.823 -0.044 0.000 0.675 347 V HN 0.241 nan 8.190 nan 0.000 0.461 348 Q N 0.162 119.976 119.800 0.024 0.000 2.046 348 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 348 Q C 2.429 178.477 176.000 0.079 0.000 0.975 348 Q CA 1.508 57.341 55.803 0.051 0.000 0.836 348 Q CB -0.343 28.410 28.738 0.025 0.000 0.896 348 Q HN 0.596 nan 8.270 nan 0.000 0.428 349 R N 0.496 121.030 120.500 0.056 0.000 2.083 349 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 349 R C 2.360 178.734 176.300 0.122 0.000 1.137 349 R CA 1.339 57.492 56.100 0.089 0.000 0.951 349 R CB -0.498 29.833 30.300 0.051 0.000 0.851 349 R HN 0.249 nan 8.270 nan 0.000 0.434 350 A N 1.094 123.961 122.820 0.079 0.000 1.883 350 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 350 A C 2.030 179.652 177.584 0.063 0.000 1.186 350 A CA 1.251 53.326 52.037 0.062 0.000 0.624 350 A CB -0.503 18.526 19.000 0.049 0.000 0.822 350 A HN 0.119 nan 8.150 nan 0.000 0.444 351 L N -1.938 119.332 121.223 0.077 0.000 2.046 351 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 351 L C 2.336 179.254 176.870 0.079 0.000 1.077 351 L CA 1.908 56.789 54.840 0.067 0.000 0.747 351 L CB -1.448 40.663 42.059 0.087 0.000 0.896 351 L HN 0.613 nan 8.230 nan 0.000 0.432 352 Y N 0.579 120.880 120.300 0.002 0.000 2.163 352 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 352 Y C 2.375 178.274 175.900 -0.001 0.000 1.136 352 Y CA 1.809 59.911 58.100 0.002 0.000 1.147 352 Y CB -0.104 38.361 38.460 0.008 0.000 0.987 352 Y HN 0.254 nan 8.280 nan 0.000 0.509 353 D N 0.114 120.566 120.400 0.087 0.000 2.097 353 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 353 D C 2.288 178.548 176.300 -0.068 0.000 0.989 353 D CA 1.565 55.564 54.000 -0.002 0.000 0.827 353 D CB -0.724 40.113 40.800 0.062 0.000 0.966 353 D HN 0.459 nan 8.370 nan 0.000 0.456 354 A N 0.246 123.040 122.820 -0.044 0.000 1.978 354 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 354 A C 2.319 179.838 177.584 -0.108 0.000 1.170 354 A CA 2.008 54.007 52.037 -0.063 0.000 0.636 354 A CB -0.794 18.175 19.000 -0.052 0.000 0.810 354 A HN 0.229 nan 8.150 nan 0.000 0.448 355 T N -0.425 114.037 114.554 -0.152 0.000 2.857 355 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 355 T C 1.920 176.520 174.700 -0.166 0.000 1.048 355 T CA 1.484 63.471 62.100 -0.188 0.000 1.139 355 T CB -0.094 68.648 68.868 -0.209 0.000 0.874 355 T HN 0.531 nan 8.240 nan 0.000 0.455 356 K N 0.717 120.986 120.400 -0.218 0.000 2.001 356 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 356 K C 2.228 178.776 176.600 -0.088 0.000 1.048 356 K CA 1.012 57.195 56.287 -0.173 0.000 0.932 356 K CB -0.358 32.026 32.500 -0.192 0.000 0.715 356 K HN 0.265 nan 8.250 nan 0.000 0.437 357 L N 0.557 121.736 121.223 -0.073 0.000 1.955 357 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 357 L C 2.432 179.283 176.870 -0.031 0.000 1.072 357 L CA 1.261 56.076 54.840 -0.041 0.000 0.755 357 L CB -0.773 41.266 42.059 -0.032 0.000 0.888 357 L HN 0.002 nan 8.230 nan 0.000 0.432 358 V N -1.147 118.742 119.914 -0.041 0.000 2.343 358 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 358 V C 2.468 178.560 176.094 -0.003 0.000 1.051 358 V CA 1.979 64.262 62.300 -0.028 0.000 1.036 358 V CB -0.374 31.418 31.823 -0.052 0.000 0.654 358 V HN 0.423 nan 8.190 nan 0.000 0.451 359 S N -0.154 115.544 115.700 -0.003 0.000 2.607 359 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 359 S C 1.648 176.263 174.600 0.026 0.000 0.969 359 S CA 0.628 58.857 58.200 0.048 0.000 0.927 359 S CB -0.756 62.496 63.200 0.087 0.000 0.772 359 S HN 0.971 nan 8.310 nan 0.000 0.533 360 G N 1.831 110.633 108.800 0.004 0.000 2.337 360 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.290 360 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.290 360 G C 0.170 175.069 174.900 -0.002 0.000 1.003 360 G CA 0.431 45.531 45.100 0.001 0.000 0.825 360 G HN 0.569 nan 8.290 nan 0.000 0.509 361 R N 0.510 121.004 120.500 -0.010 0.000 2.937 361 R HA 0.277 4.617 4.340 -0.000 0.000 0.264 361 R C -2.452 173.832 176.300 -0.026 0.000 1.334 361 R CA -1.729 54.363 56.100 -0.012 0.000 1.516 361 R CB 0.894 31.189 30.300 -0.008 0.000 1.187 361 R HN 0.183 nan 8.270 nan 0.000 0.609 362 P HA -0.031 nan 4.420 nan 0.000 0.266 362 P C 0.716 178.012 177.300 -0.005 0.000 1.193 362 P CA 0.773 63.865 63.100 -0.014 0.000 0.770 362 P CB 0.778 32.476 31.700 -0.004 0.000 0.836 363 G N 2.672 111.474 108.800 0.004 0.000 2.539 363 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 363 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 363 G C 0.474 175.398 174.900 0.040 0.000 1.233 363 G CA -0.103 45.013 45.100 0.026 0.000 0.936 363 G HN 0.496 nan 8.290 nan 0.000 0.571 364 E N 0.849 121.080 120.200 0.051 0.000 2.502 364 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 364 E C 1.780 178.406 176.600 0.044 0.000 1.062 364 E CA 0.762 57.204 56.400 0.069 0.000 0.867 364 E CB 0.245 29.981 29.700 0.060 0.000 0.888 364 E HN 0.746 nan 8.360 nan 0.000 0.510 365 E N 1.261 121.473 120.200 0.021 0.000 2.418 365 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 365 E C 1.919 178.521 176.600 0.003 0.000 1.026 365 E CA 0.577 56.982 56.400 0.009 0.000 0.862 365 E CB 0.067 29.768 29.700 0.002 0.000 0.799 365 E HN 0.179 nan 8.360 nan 0.000 0.518 366 V N -0.153 119.757 119.914 -0.007 0.000 2.332 366 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 366 V C 2.124 178.229 176.094 0.018 0.000 1.055 366 V CA 1.419 63.705 62.300 -0.024 0.000 1.038 366 V CB -0.671 31.076 31.823 -0.127 0.000 0.651 366 V HN 0.107 nan 8.190 nan 0.000 0.450 367 K N 0.482 120.909 120.400 0.045 0.000 2.207 367 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 367 K C 2.212 178.822 176.600 0.017 0.000 1.046 367 K CA 2.433 58.748 56.287 0.047 0.000 0.929 367 K CB -0.449 32.077 32.500 0.044 0.000 0.720 367 K HN 0.720 nan 8.250 nan 0.000 0.463 368 Q N -0.789 119.012 119.800 0.003 0.000 2.378 368 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 368 Q C 1.843 177.824 176.000 -0.031 0.000 0.954 368 Q CA 0.736 56.528 55.803 -0.018 0.000 0.901 368 Q CB 0.181 28.905 28.738 -0.023 0.000 0.981 368 Q HN 0.092 nan 8.270 nan 0.000 0.483 369 R N -0.609 119.884 120.500 -0.013 0.000 2.310 369 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 369 R C -0.438 175.871 176.300 0.015 0.000 0.891 369 R CA 0.109 56.194 56.100 -0.025 0.000 1.060 369 R CB 0.550 30.860 30.300 0.017 0.000 1.188 369 R HN 0.041 nan 8.270 nan 0.000 0.607 370 L N 1.251 122.511 121.223 0.061 0.000 2.307 370 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 370 L C -1.228 175.680 176.870 0.064 0.000 1.023 370 L CA -0.698 54.202 54.840 0.100 0.000 0.810 370 L CB 1.542 43.667 42.059 0.111 0.000 1.231 370 L HN -0.028 nan 8.230 nan 0.000 0.423 371 R N 2.402 122.928 120.500 0.042 0.000 2.480 371 R HA 0.628 4.968 4.340 -0.000 0.000 0.306 371 R C -1.314 174.968 176.300 -0.030 0.000 0.958 371 R CA -0.252 55.846 56.100 -0.003 0.000 0.861 371 R CB 1.558 31.838 30.300 -0.033 0.000 1.171 371 R HN 0.711 nan 8.270 nan 0.000 0.445 372 T N 2.898 117.412 114.554 -0.067 0.000 2.749 372 T HA 0.771 5.121 4.350 -0.000 0.000 0.287 372 T C -0.328 174.133 174.700 -0.400 0.000 0.970 372 T CA 0.096 62.098 62.100 -0.163 0.000 0.980 372 T CB 1.367 70.173 68.868 -0.104 0.000 0.924 372 T HN 0.767 nan 8.240 nan 0.000 0.456 373 G N 1.845 110.291 108.800 -0.589 0.000 2.494 373 G HA2 0.488 4.448 3.960 -0.000 0.000 0.308 373 G HA3 0.488 4.448 3.960 -0.000 0.000 0.308 373 G C -1.042 173.507 174.900 -0.585 0.000 1.263 373 G CA -0.652 43.936 45.100 -0.853 0.000 0.840 373 G HN 0.516 nan 8.290 nan 0.000 0.479 374 T N 0.485 114.912 114.554 -0.212 0.000 2.817 374 T HA 0.533 4.883 4.350 -0.000 0.000 0.293 374 T C -0.030 174.566 174.700 -0.173 0.000 0.964 374 T CA -0.065 61.989 62.100 -0.077 0.000 1.085 374 T CB 1.323 70.207 68.868 0.027 0.000 0.921 374 T HN 0.456 nan 8.240 nan 0.000 0.502 375 V N 4.196 123.983 119.914 -0.211 0.000 2.483 375 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 375 V C -0.005 175.997 176.094 -0.153 0.000 1.035 375 V CA -0.770 61.423 62.300 -0.179 0.000 0.896 375 V CB 1.917 33.669 31.823 -0.118 0.000 0.986 375 V HN 0.646 nan 8.190 nan 0.000 0.447 376 V N 3.477 123.237 119.914 -0.256 0.000 2.394 376 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 376 V C 0.272 176.232 176.094 -0.224 0.000 1.031 376 V CA -0.230 61.887 62.300 -0.305 0.000 0.881 376 V CB 1.722 33.163 31.823 -0.637 0.000 0.982 376 V HN 0.963 nan 8.190 nan 0.000 0.451 377 T N 3.695 118.165 114.554 -0.140 0.000 2.758 377 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 377 T C -0.026 174.586 174.700 -0.146 0.000 0.981 377 T CA -0.165 61.861 62.100 -0.122 0.000 0.965 377 T CB 1.391 70.205 68.868 -0.089 0.000 0.927 377 T HN 0.781 nan 8.240 nan 0.000 0.448 378 T N 1.066 115.542 114.554 -0.130 0.000 2.924 378 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 378 T C 0.052 174.721 174.700 -0.051 0.000 1.045 378 T CA -0.852 61.188 62.100 -0.100 0.000 1.015 378 T CB 1.228 70.068 68.868 -0.047 0.000 1.103 378 T HN 0.618 nan 8.240 nan 0.000 0.496 379 D N 1.116 121.489 120.400 -0.045 0.000 2.363 379 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 379 D C -0.104 176.245 176.300 0.082 0.000 1.093 379 D CA -0.189 53.818 54.000 0.011 0.000 0.837 379 D CB 0.224 41.032 40.800 0.014 0.000 0.948 379 D HN 0.382 nan 8.370 nan 0.000 0.507 380 D N 0.848 121.322 120.400 0.124 0.000 2.472 380 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 380 D C 1.180 177.638 176.300 0.263 0.000 1.088 380 D CA -0.599 53.510 54.000 0.182 0.000 0.882 380 D CB 1.275 42.203 40.800 0.212 0.000 1.037 380 D HN -0.077 nan 8.370 nan 0.000 0.520 381 R N 3.089 123.705 120.500 0.194 0.000 2.120 381 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 381 R C 0.351 176.737 176.300 0.144 0.000 1.123 381 R CA 1.075 57.301 56.100 0.211 0.000 0.975 381 R CB 0.081 30.455 30.300 0.122 0.000 0.866 381 R HN 0.216 nan 8.270 nan 0.000 0.446 382 N N 1.484 120.225 118.700 0.069 0.000 2.597 382 N HA -0.038 4.702 4.740 -0.000 0.000 0.269 382 N C 0.411 175.879 175.510 -0.070 0.000 1.204 382 N CA 0.170 53.179 53.050 -0.068 0.000 0.947 382 N CB -0.061 38.402 38.487 -0.040 0.000 1.258 382 N HN 0.469 nan 8.380 nan 0.000 0.508 383 W N 0.838 122.177 121.300 0.066 0.000 2.364 383 W HA -0.132 4.528 4.660 -0.000 0.000 0.281 383 W C 0.460 177.025 176.519 0.077 0.000 1.219 383 W CA 0.402 57.798 57.345 0.085 0.000 1.220 383 W CB -0.633 28.910 29.460 0.140 0.000 1.127 383 W HN 0.052 nan 8.180 nan 0.000 0.556 384 E N 1.438 121.083 120.200 -0.926 0.000 2.267 384 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 384 E C 2.176 178.621 176.600 -0.258 0.000 0.998 384 E CA 1.619 57.541 56.400 -0.797 0.000 0.830 384 E CB -0.719 28.441 29.700 -0.900 0.000 0.751 384 E HN 0.339 nan 8.360 nan 0.000 0.491 385 L N -0.012 121.112 121.223 -0.165 0.000 2.551 385 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 385 L C 0.959 177.826 176.870 -0.003 0.000 1.153 385 L CA 0.689 55.488 54.840 -0.069 0.000 0.851 385 L CB -0.029 41.999 42.059 -0.053 0.000 0.959 385 L HN 0.016 nan 8.230 nan 0.000 0.451 386 R N -2.168 118.360 120.500 0.046 0.000 2.661 386 R HA 0.055 4.395 4.340 -0.000 0.000 0.429 386 R C 0.756 177.108 176.300 0.087 0.000 1.044 386 R CA -0.253 55.884 56.100 0.061 0.000 1.065 386 R CB 0.152 30.494 30.300 0.071 0.000 1.377 386 R HN -0.010 nan 8.270 nan 0.000 0.600 387 Y N 2.460 122.753 120.300 -0.012 0.000 2.081 387 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 387 Y C 2.424 178.266 175.900 -0.096 0.000 1.163 387 Y CA 2.280 60.366 58.100 -0.023 0.000 1.135 387 Y CB -0.360 38.085 38.460 -0.024 0.000 0.970 387 Y HN 0.195 nan 8.280 nan 0.000 0.498 388 S N 0.421 115.943 115.700 -0.296 0.000 2.372 388 S HA -0.330 4.140 4.470 -0.000 0.000 0.227 388 S C 2.248 176.655 174.600 -0.321 0.000 1.044 388 S CA 1.738 59.720 58.200 -0.364 0.000 1.050 388 S CB -1.471 61.637 63.200 -0.153 0.000 0.901 388 S HN 0.587 nan 8.310 nan 0.000 0.447 389 A N 1.087 123.790 122.820 -0.194 0.000 2.067 389 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 389 A C 2.315 179.795 177.584 -0.173 0.000 1.158 389 A CA 1.612 53.568 52.037 -0.135 0.000 0.661 389 A CB -0.669 18.298 19.000 -0.055 0.000 0.801 389 A HN 0.596 nan 8.150 nan 0.000 0.452 390 S N -0.820 114.703 115.700 -0.294 0.000 2.492 390 S HA 0.304 4.774 4.470 -0.000 0.000 0.218 390 S C 2.166 176.393 174.600 -0.622 0.000 1.016 390 S CA 0.453 58.419 58.200 -0.389 0.000 0.916 390 S CB -0.050 62.865 63.200 -0.475 0.000 0.791 390 S HN 0.745 nan 8.310 nan 0.000 0.513 391 A N 2.291 124.633 122.820 -0.796 0.000 1.903 391 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 391 A C 2.085 179.530 177.584 -0.232 0.000 1.191 391 A CA 1.776 53.403 52.037 -0.684 0.000 0.638 391 A CB -0.913 17.563 19.000 -0.873 0.000 0.823 391 A HN 0.430 nan 8.150 nan 0.000 0.451 392 L N -0.367 120.750 121.223 -0.177 0.000 2.012 392 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 392 L C 2.476 179.360 176.870 0.023 0.000 1.073 392 L CA 2.298 57.103 54.840 -0.058 0.000 0.748 392 L CB -0.570 41.456 42.059 -0.055 0.000 0.891 392 L HN 0.390 nan 8.230 nan 0.000 0.431 393 R N -1.906 118.627 120.500 0.055 0.000 2.092 393 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 393 R C 2.173 178.626 176.300 0.255 0.000 1.119 393 R CA 1.296 57.480 56.100 0.139 0.000 0.970 393 R CB -0.397 29.997 30.300 0.157 0.000 0.864 393 R HN 0.263 nan 8.270 nan 0.000 0.440 394 F N 1.181 121.119 119.950 -0.020 0.000 2.134 394 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 394 F C 2.145 177.950 175.800 0.009 0.000 1.097 394 F CA 0.960 58.956 58.000 -0.006 0.000 1.264 394 F CB -0.941 38.083 39.000 0.040 0.000 1.001 394 F HN 0.138 nan 8.300 nan 0.000 0.479 395 N N 0.016 118.850 118.700 0.225 0.000 2.106 395 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 395 N C 1.922 177.482 175.510 0.083 0.000 1.029 395 N CA 0.577 53.704 53.050 0.128 0.000 0.848 395 N CB -0.113 38.427 38.487 0.088 0.000 1.007 395 N HN 0.046 nan 8.380 nan 0.000 0.423 396 L N 1.291 122.558 121.223 0.073 0.000 2.081 396 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 396 L C 2.341 179.235 176.870 0.039 0.000 1.080 396 L CA 1.673 56.541 54.840 0.047 0.000 0.754 396 L CB -0.929 41.155 42.059 0.042 0.000 0.893 396 L HN 0.273 nan 8.230 nan 0.000 0.433 397 S N -1.722 114.004 115.700 0.044 0.000 2.575 397 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 397 S C 0.701 175.309 174.600 0.013 0.000 0.966 397 S CA -0.433 57.776 58.200 0.016 0.000 0.911 397 S CB -0.013 63.181 63.200 -0.010 0.000 0.780 397 S HN 0.404 nan 8.310 nan 0.000 0.514 398 R N 0.525 121.043 120.500 0.030 0.000 3.422 398 R HA -0.119 4.221 4.340 -0.000 0.000 0.267 398 R C 0.272 176.568 176.300 -0.008 0.000 1.074 398 R CA 0.764 56.880 56.100 0.028 0.000 0.718 398 R CB -3.064 27.258 30.300 0.037 0.000 1.157 398 R HN 0.733 nan 8.270 nan 0.000 0.440 399 A N 0.003 122.798 122.820 -0.042 0.000 2.540 399 A HA 0.266 4.586 4.320 -0.000 0.000 0.239 399 A C 1.464 178.984 177.584 -0.106 0.000 1.061 399 A CA 0.475 52.423 52.037 -0.148 0.000 0.758 399 A CB 0.658 19.448 19.000 -0.351 0.000 0.991 399 A HN 0.151 nan 8.150 nan 0.000 0.502 400 V N 1.418 121.250 119.914 -0.136 0.000 3.455 400 V HA 0.480 4.600 4.120 -0.000 0.000 0.250 400 V C 0.982 177.015 176.094 -0.103 0.000 1.230 400 V CA 1.668 63.908 62.300 -0.100 0.000 1.105 400 V CB 0.127 31.878 31.823 -0.119 0.000 0.850 400 V HN 1.288 nan 8.190 nan 0.000 0.461 401 A N -0.521 122.206 122.820 -0.155 0.000 2.602 401 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 401 A C -1.720 175.722 177.584 -0.237 0.000 1.114 401 A CA -0.373 51.579 52.037 -0.143 0.000 0.683 401 A CB 1.855 20.801 19.000 -0.090 0.000 1.281 401 A HN 0.110 nan 8.150 nan 0.000 0.416 402 I N 0.953 121.396 120.570 -0.211 0.000 2.619 402 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 402 I C -1.780 174.251 176.117 -0.142 0.000 1.100 402 I CA -0.351 60.771 61.300 -0.296 0.000 1.043 402 I CB 1.878 39.546 38.000 -0.554 0.000 1.239 402 I HN 0.974 nan 8.210 nan 0.000 0.420 406 S N 1.453 117.102 115.700 -0.085 0.000 2.429 406 S HA -0.376 4.094 4.470 -0.000 0.000 0.263 406 S C 2.097 176.538 174.600 -0.264 0.000 1.084 406 S CA 2.415 60.598 58.200 -0.029 0.000 1.284 406 S CB -0.815 62.496 63.200 0.185 0.000 1.192 406 S HN 0.484 nan 8.310 nan 0.000 0.436 407 A N 0.747 123.392 122.820 -0.291 0.000 1.917 407 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 407 A C 2.350 179.657 177.584 -0.462 0.000 1.182 407 A CA 2.441 54.135 52.037 -0.572 0.000 0.633 407 A CB -1.489 17.370 19.000 -0.235 0.000 0.819 407 A HN 0.598 nan 8.150 nan 0.000 0.448 408 T N 0.436 114.810 114.554 -0.301 0.000 2.708 408 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 408 T C 1.809 176.348 174.700 -0.268 0.000 1.037 408 T CA 1.414 63.362 62.100 -0.254 0.000 1.146 408 T CB -0.300 68.439 68.868 -0.216 0.000 0.865 408 T HN 0.318 nan 8.240 nan 0.000 0.435 409 I N 1.885 122.279 120.570 -0.293 0.000 2.163 409 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 409 I C 2.957 179.020 176.117 -0.090 0.000 1.085 409 I CA 1.296 62.443 61.300 -0.255 0.000 1.347 409 I CB -1.653 36.200 38.000 -0.244 0.000 1.044 409 I HN 0.205 nan 8.210 nan 0.000 0.408 410 A N 0.874 123.494 122.820 -0.334 0.000 1.877 410 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 410 A C 2.590 179.722 177.584 -0.753 0.000 1.186 410 A CA 2.093 53.703 52.037 -0.712 0.000 0.620 410 A CB -0.844 17.561 19.000 -0.992 0.000 0.822 410 A HN 0.420 nan 8.150 nan 0.000 0.443 411 A N -1.135 121.392 122.820 -0.488 0.000 1.908 411 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 411 A C 2.136 179.621 177.584 -0.166 0.000 1.181 411 A CA 1.712 53.560 52.037 -0.314 0.000 0.627 411 A CB -0.494 18.352 19.000 -0.257 0.000 0.818 411 A HN 0.518 nan 8.150 nan 0.000 0.445 412 Q N -0.629 119.120 119.800 -0.086 0.000 2.119 412 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 412 Q C 2.251 178.420 176.000 0.281 0.000 0.972 412 Q CA 1.507 57.349 55.803 0.064 0.000 0.847 412 Q CB -0.885 28.014 28.738 0.269 0.000 0.903 412 Q HN 0.666 nan 8.270 nan 0.000 0.433 413 G N -0.041 108.989 108.800 0.384 0.000 2.446 413 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 413 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 413 G C 1.384 176.356 174.900 0.121 0.000 1.168 413 G CA 0.883 46.132 45.100 0.248 0.000 0.771 413 G HN 0.394 nan 8.290 nan 0.000 0.551 414 Y N 1.574 121.782 120.300 -0.153 0.000 2.097 414 Y HA -0.132 4.418 4.550 -0.000 0.000 0.282 414 Y C 3.047 178.886 175.900 -0.102 0.000 1.152 414 Y CA 2.079 60.156 58.100 -0.039 0.000 1.136 414 Y CB -0.148 38.226 38.460 -0.143 0.000 0.975 414 Y HN 0.043 nan 8.280 nan 0.000 0.498 415 R N -1.065 119.343 120.500 -0.154 0.000 2.120 415 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 415 R C 1.155 177.185 176.300 -0.450 0.000 1.123 415 R CA 1.482 57.334 56.100 -0.412 0.000 0.975 415 R CB -0.463 29.424 30.300 -0.688 0.000 0.866 415 R HN 0.351 nan 8.270 nan 0.000 0.446 416 F N 0.107 120.053 119.950 -0.007 0.000 2.641 416 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 416 F C 0.120 175.785 175.800 -0.226 0.000 1.098 416 F CA -0.731 57.228 58.000 -0.067 0.000 1.318 416 F CB 0.101 39.167 39.000 0.111 0.000 1.035 416 F HN -0.231 nan 8.300 nan 0.000 0.551 417 R N -0.132 120.316 120.500 -0.087 0.000 3.267 417 R HA -0.123 4.217 4.340 -0.000 0.000 0.254 417 R C -1.465 174.740 176.300 -0.158 0.000 0.993 417 R CA 0.088 56.114 56.100 -0.123 0.000 0.670 417 R CB -2.474 27.742 30.300 -0.139 0.000 1.125 417 R HN 0.056 nan 8.270 nan 0.000 0.434 418 V N 0.702 120.485 119.914 -0.218 0.000 2.409 418 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 418 V C -1.961 173.906 176.094 -0.378 0.000 1.017 418 V CA -2.195 59.829 62.300 -0.460 0.000 0.841 418 V CB 2.288 33.497 31.823 -1.024 0.000 1.003 418 V HN 0.026 nan 8.190 nan 0.000 0.426 419 P HA 0.081 nan 4.420 nan 0.000 0.264 419 P C -1.286 175.865 177.300 -0.249 0.000 1.179 419 P CA 0.582 63.465 63.100 -0.361 0.000 0.763 419 P CB 0.067 31.532 31.700 -0.391 0.000 0.806 420 Y N 0.439 120.707 120.300 -0.053 0.000 2.644 420 Y HA 0.908 5.458 4.550 0.000 0.000 0.338 420 Y C -0.166 175.842 175.900 0.181 0.000 1.119 420 Y CA -1.425 56.749 58.100 0.124 0.000 1.060 420 Y CB 1.025 39.632 38.460 0.245 0.000 1.294 420 Y HN 0.591 nan 8.280 nan 0.000 0.472 421 G N -0.297 108.764 108.800 0.436 0.000 2.632 421 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 421 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 421 G C -1.994 173.113 174.900 0.344 0.000 1.465 421 G CA -1.007 44.291 45.100 0.330 0.000 0.824 421 G HN 0.686 nan 8.290 nan 0.000 0.509 422 T N 0.573 115.309 114.554 0.304 0.000 2.881 422 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 422 T C -1.188 173.620 174.700 0.180 0.000 0.990 422 T CA -0.302 61.951 62.100 0.256 0.000 0.976 422 T CB 1.497 70.565 68.868 0.333 0.000 0.970 422 T HN 0.587 nan 8.240 nan 0.000 0.438 423 L N 5.044 126.371 121.223 0.173 0.000 2.427 423 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 423 L C -1.224 175.833 176.870 0.311 0.000 0.989 423 L CA -0.420 54.532 54.840 0.188 0.000 0.865 423 L CB 0.475 42.623 42.059 0.149 0.000 1.209 423 L HN 0.586 nan 8.230 nan 0.000 0.430 424 L N 3.104 124.463 121.223 0.227 0.000 2.400 424 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 424 L C -0.468 176.476 176.870 0.124 0.000 1.061 424 L CA -0.796 54.176 54.840 0.220 0.000 0.799 424 L CB 1.822 43.947 42.059 0.109 0.000 1.240 424 L HN 0.603 nan 8.230 nan 0.000 0.461 425 C N 1.219 120.558 119.300 0.065 0.000 2.397 425 C HA 0.508 4.968 4.460 -0.000 0.000 0.325 425 C C 0.008 174.993 174.990 -0.007 0.000 1.201 425 C CA -0.625 58.389 59.018 -0.007 0.000 1.377 425 C CB 0.875 28.576 27.740 -0.065 0.000 2.038 425 C HN 0.489 nan 8.230 nan 0.000 0.457 426 V N 7.029 126.904 119.914 -0.064 0.000 2.434 426 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 426 V C 1.416 177.418 176.094 -0.153 0.000 1.005 426 V CA 1.230 63.477 62.300 -0.087 0.000 1.089 426 V CB 0.622 32.399 31.823 -0.076 0.000 0.978 426 V HN 1.054 nan 8.190 nan 0.000 0.474 427 S N 2.033 117.548 115.700 -0.308 0.000 2.535 427 S HA 0.148 4.618 4.470 -0.000 0.000 0.214 427 S C 0.320 174.791 174.600 -0.215 0.000 0.980 427 S CA 0.184 58.059 58.200 -0.542 0.000 0.907 427 S CB 0.007 62.546 63.200 -1.102 0.000 0.790 427 S HN 0.941 nan 8.310 nan 0.000 0.510 428 D N -0.196 120.140 120.400 -0.107 0.000 2.764 428 D HA 0.194 4.834 4.640 -0.000 0.000 0.293 428 D C -1.864 174.447 176.300 0.018 0.000 1.287 428 D CA -0.643 53.337 54.000 -0.034 0.000 0.768 428 D CB 0.564 41.339 40.800 -0.041 0.000 1.288 428 D HN 0.101 nan 8.370 nan 0.000 0.426 429 K N 0.616 121.044 120.400 0.047 0.000 2.646 429 K HA 0.347 4.667 4.320 -0.000 0.000 0.210 429 K C -2.226 174.442 176.600 0.113 0.000 1.020 429 K CA -1.536 54.817 56.287 0.110 0.000 1.040 429 K CB 2.362 34.925 32.500 0.106 0.000 1.253 429 K HN 0.033 nan 8.250 nan 0.000 0.532 430 P HA -0.183 nan 4.420 nan 0.000 0.216 430 P C 0.791 178.050 177.300 -0.068 0.000 1.153 430 P CA 0.911 64.029 63.100 0.030 0.000 0.858 430 P CB 0.279 32.079 31.700 0.167 0.000 0.789 431 L N -2.562 118.624 121.223 -0.062 0.000 2.610 431 L HA -0.022 4.318 4.340 -0.000 0.000 0.232 431 L C 0.554 177.071 176.870 -0.587 0.000 1.149 431 L CA 1.450 56.071 54.840 -0.365 0.000 0.872 431 L CB -1.546 40.264 42.059 -0.414 0.000 0.992 431 L HN 0.125 nan 8.230 nan 0.000 0.447 432 H N -1.849 117.194 119.070 -0.044 0.000 2.676 432 H HA 0.472 5.028 4.556 0.000 0.000 0.238 432 H C 1.394 176.702 175.328 -0.033 0.000 1.276 432 H CA 0.112 56.140 56.048 -0.034 0.000 0.983 432 H CB 0.270 30.019 29.762 -0.021 0.000 2.000 432 H HN 0.072 nan 8.280 nan 0.000 0.584 433 G N 0.859 109.664 108.800 0.009 0.000 2.196 433 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 433 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 433 G C 0.329 175.232 174.900 0.007 0.000 0.975 433 G CA 0.342 45.441 45.100 -0.002 0.000 0.648 433 G HN 0.540 nan 8.290 nan 0.000 0.538 434 E N 0.324 120.538 120.200 0.023 0.000 3.170 434 E HA 0.394 4.744 4.350 -0.000 0.000 0.212 434 E C 0.392 176.993 176.600 0.003 0.000 1.143 434 E CA -0.464 55.946 56.400 0.017 0.000 1.139 434 E CB 0.402 30.120 29.700 0.031 0.000 1.346 434 E HN 0.502 nan 8.360 nan 0.000 0.432 435 I N 2.077 122.634 120.570 -0.021 0.000 2.395 435 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 435 I C 0.294 176.387 176.117 -0.040 0.000 1.023 435 I CA -0.288 60.989 61.300 -0.038 0.000 1.350 435 I CB 0.556 38.514 38.000 -0.071 0.000 1.409 435 I HN -0.053 nan 8.210 nan 0.000 0.507 436 K N 7.165 127.535 120.400 -0.051 0.000 2.464 436 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 436 K C -1.184 175.355 176.600 -0.102 0.000 0.933 436 K CA -0.752 55.496 56.287 -0.065 0.000 0.801 436 K CB 2.882 35.347 32.500 -0.058 0.000 1.271 436 K HN 0.464 nan 8.250 nan 0.000 0.430 437 L N 2.966 124.128 121.223 -0.102 0.000 2.295 437 L HA 0.366 4.706 4.340 -0.000 0.000 0.285 437 L C -2.218 174.536 176.870 -0.193 0.000 1.035 437 L CA -2.132 52.632 54.840 -0.127 0.000 0.806 437 L CB 1.308 43.322 42.059 -0.075 0.000 1.214 437 L HN 0.205 nan 8.230 nan 0.000 0.426 438 P HA 0.048 nan 4.420 nan 0.000 0.257 438 P C 0.713 177.872 177.300 -0.237 0.000 1.189 438 P CA 0.813 63.586 63.100 -0.545 0.000 0.780 438 P CB 0.512 31.790 31.700 -0.705 0.000 0.772 439 G N 2.126 110.858 108.800 -0.112 0.000 2.255 439 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.196 439 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.196 439 G C 0.157 175.083 174.900 0.044 0.000 0.998 439 G CA -0.506 44.661 45.100 0.113 0.000 0.656 439 G HN 0.502 nan 8.290 nan 0.000 0.490 440 Q N 0.232 120.027 119.800 -0.007 0.000 2.256 440 Q HA 0.649 4.989 4.340 -0.000 0.000 0.232 440 Q C 0.617 176.617 176.000 -0.001 0.000 0.965 440 Q CA -0.034 55.763 55.803 -0.010 0.000 0.908 440 Q CB 1.245 29.966 28.738 -0.028 0.000 1.209 440 Q HN 0.656 nan 8.270 nan 0.000 0.489 441 A N 2.574 125.388 122.820 -0.011 0.000 2.489 441 A HA 0.044 4.364 4.320 -0.000 0.000 0.289 441 A C -0.186 177.387 177.584 -0.018 0.000 1.216 441 A CA 0.096 52.120 52.037 -0.021 0.000 0.883 441 A CB -0.480 18.502 19.000 -0.031 0.000 1.110 441 A HN 0.523 nan 8.150 nan 0.000 0.523 442 N N 2.127 120.821 118.700 -0.010 0.000 2.804 442 N HA 0.155 4.895 4.740 -0.000 0.000 0.251 442 N C 0.942 176.423 175.510 -0.048 0.000 1.250 442 N CA -0.496 52.564 53.050 0.016 0.000 0.820 442 N CB 0.663 39.213 38.487 0.105 0.000 1.156 442 N HN 0.698 nan 8.380 nan 0.000 0.512 443 R N 2.100 122.502 120.500 -0.163 0.000 2.196 443 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 443 R C 0.748 176.748 176.300 -0.500 0.000 1.121 443 R CA 2.289 58.136 56.100 -0.421 0.000 0.930 443 R CB -0.567 29.301 30.300 -0.720 0.000 0.890 443 R HN 0.456 nan 8.270 nan 0.000 0.435 444 F N -1.500 118.457 119.950 0.012 0.000 2.710 444 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 444 F C 1.743 177.571 175.800 0.048 0.000 1.137 444 F CA 0.392 58.398 58.000 0.010 0.000 1.444 444 F CB -0.158 38.839 39.000 -0.005 0.000 1.111 444 F HN 0.140 nan 8.300 nan 0.000 0.580 445 Y N 1.057 121.389 120.300 0.053 0.000 2.301 445 Y HA 0.034 4.584 4.550 0.000 0.000 0.295 445 Y C 2.192 178.107 175.900 0.027 0.000 1.126 445 Y CA 0.982 59.104 58.100 0.037 0.000 1.154 445 Y CB -0.371 38.095 38.460 0.010 0.000 1.075 445 Y HN -0.160 nan 8.280 nan 0.000 0.534 446 E N 0.180 120.233 120.200 -0.245 0.000 2.118 446 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 446 E C 2.296 178.753 176.600 -0.238 0.000 0.992 446 E CA 1.282 57.506 56.400 -0.293 0.000 0.804 446 E CB -0.874 28.733 29.700 -0.154 0.000 0.741 446 E HN 0.588 nan 8.360 nan 0.000 0.458 447 G N 0.204 108.905 108.800 -0.164 0.000 2.598 447 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 447 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 447 G C 1.430 176.296 174.900 -0.057 0.000 1.131 447 G CA 0.743 45.778 45.100 -0.108 0.000 0.785 447 G HN 0.339 nan 8.290 nan 0.000 0.539 448 A N 0.130 122.912 122.820 -0.064 0.000 2.197 448 A HA 0.390 4.710 4.320 -0.000 0.000 0.210 448 A C 2.117 179.735 177.584 0.056 0.000 1.180 448 A CA -0.112 51.946 52.037 0.036 0.000 0.846 448 A CB 0.015 19.063 19.000 0.080 0.000 0.884 448 A HN 0.281 nan 8.150 nan 0.000 0.487 449 I N -0.195 120.288 120.570 -0.145 0.000 2.185 449 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 449 I C 2.772 178.836 176.117 -0.089 0.000 1.088 449 I CA 1.766 62.931 61.300 -0.225 0.000 1.347 449 I CB -0.276 37.387 38.000 -0.561 0.000 1.041 449 I HN 0.415 nan 8.210 nan 0.000 0.415 450 S N 0.116 115.768 115.700 -0.081 0.000 2.368 450 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 450 S C 2.037 176.646 174.600 0.015 0.000 1.030 450 S CA 1.792 59.966 58.200 -0.044 0.000 0.999 450 S CB -0.225 62.949 63.200 -0.043 0.000 0.844 450 S HN 0.480 nan 8.310 nan 0.000 0.459 451 E N -0.236 120.008 120.200 0.073 0.000 2.077 451 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 451 E C 1.990 178.676 176.600 0.144 0.000 0.989 451 E CA 1.256 57.719 56.400 0.105 0.000 0.800 451 E CB -0.435 29.371 29.700 0.176 0.000 0.746 451 E HN 0.802 nan 8.360 nan 0.000 0.452 452 H N -0.166 118.986 119.070 0.138 0.000 2.290 452 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 452 H C 2.406 177.780 175.328 0.076 0.000 1.087 452 H CA 1.367 57.501 56.048 0.143 0.000 1.291 452 H CB 0.050 30.077 29.762 0.441 0.000 1.369 452 H HN 0.225 nan 8.280 nan 0.000 0.492 453 L N 1.155 122.450 121.223 0.120 0.000 2.079 453 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 453 L C 2.270 179.051 176.870 -0.148 0.000 1.081 453 L CA 1.503 56.330 54.840 -0.023 0.000 0.752 453 L CB -0.603 41.479 42.059 0.038 0.000 0.896 453 L HN 0.327 nan 8.230 nan 0.000 0.433 454 Q N -0.370 119.341 119.800 -0.149 0.000 2.170 454 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 454 Q C 2.367 178.267 176.000 -0.166 0.000 0.976 454 Q CA 1.847 57.516 55.803 -0.223 0.000 0.858 454 Q CB -0.273 28.368 28.738 -0.162 0.000 0.907 454 Q HN 0.622 nan 8.270 nan 0.000 0.433 455 I N -0.098 120.399 120.570 -0.122 0.000 2.252 455 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 455 I C 2.252 178.302 176.117 -0.111 0.000 1.102 455 I CA 1.176 62.401 61.300 -0.126 0.000 1.385 455 I CB -0.563 37.328 38.000 -0.181 0.000 1.064 455 I HN 0.203 nan 8.210 nan 0.000 0.414 456 G N 1.209 109.934 108.800 -0.124 0.000 2.418 456 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 456 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 456 G C 1.684 176.520 174.900 -0.107 0.000 1.158 456 G CA 0.580 45.613 45.100 -0.112 0.000 0.771 456 G HN 0.313 nan 8.290 nan 0.000 0.545 457 I N 0.110 120.579 120.570 -0.167 0.000 2.252 457 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 457 I C 2.781 178.831 176.117 -0.110 0.000 1.102 457 I CA 1.120 62.311 61.300 -0.183 0.000 1.385 457 I CB -0.149 37.592 38.000 -0.432 0.000 1.064 457 I HN 0.075 nan 8.210 nan 0.000 0.414 458 R N 1.673 122.108 120.500 -0.108 0.000 2.115 458 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 458 R C 2.169 178.444 176.300 -0.043 0.000 1.111 458 R CA 1.597 57.661 56.100 -0.060 0.000 0.976 458 R CB -0.573 29.692 30.300 -0.058 0.000 0.870 458 R HN 0.341 nan 8.270 nan 0.000 0.445 459 A N 0.506 123.302 122.820 -0.041 0.000 1.902 459 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 459 A C 2.250 179.829 177.584 -0.008 0.000 1.181 459 A CA 1.574 53.604 52.037 -0.012 0.000 0.623 459 A CB -0.570 18.432 19.000 0.002 0.000 0.818 459 A HN 0.362 nan 8.150 nan 0.000 0.443 460 I N -0.210 120.346 120.570 -0.024 0.000 2.286 460 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 460 I C 1.870 177.878 176.117 -0.183 0.000 1.115 460 I CA 1.471 62.731 61.300 -0.066 0.000 1.392 460 I CB -0.477 37.491 38.000 -0.052 0.000 1.065 460 I HN 0.262 nan 8.210 nan 0.000 0.418 461 D N 0.932 121.266 120.400 -0.110 0.000 2.097 461 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 461 D C 2.350 178.603 176.300 -0.077 0.000 0.989 461 D CA 1.226 55.166 54.000 -0.099 0.000 0.827 461 D CB -0.325 40.460 40.800 -0.024 0.000 0.966 461 D HN 0.250 nan 8.370 nan 0.000 0.456 462 L N 0.198 121.399 121.223 -0.037 0.000 2.042 462 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 462 L C 2.567 179.441 176.870 0.006 0.000 1.076 462 L CA 0.783 55.618 54.840 -0.008 0.000 0.749 462 L CB -0.371 41.693 42.059 0.008 0.000 0.893 462 L HN 0.070 nan 8.230 nan 0.000 0.432 463 L N -0.784 120.447 121.223 0.013 0.000 2.056 463 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 463 L C 2.822 179.752 176.870 0.099 0.000 1.078 463 L CA 1.085 55.972 54.840 0.078 0.000 0.749 463 L CB -0.530 41.614 42.059 0.143 0.000 0.901 463 L HN 0.248 nan 8.230 nan 0.000 0.433 464 R N 0.400 120.859 120.500 -0.068 0.000 2.127 464 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 464 R C 2.223 178.539 176.300 0.026 0.000 1.134 464 R CA 1.446 57.481 56.100 -0.109 0.000 0.975 464 R CB -0.158 29.844 30.300 -0.496 0.000 0.865 464 R HN 0.365 nan 8.270 nan 0.000 0.447 465 A N 0.875 123.697 122.820 0.002 0.000 1.929 465 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 465 A C 1.746 179.360 177.584 0.051 0.000 1.176 465 A CA 0.966 53.017 52.037 0.022 0.000 0.628 465 A CB -0.244 18.760 19.000 0.007 0.000 0.816 465 A HN 0.290 nan 8.150 nan 0.000 0.444 466 E N -0.262 119.978 120.200 0.066 0.000 2.396 466 E HA -0.025 4.325 4.350 -0.000 0.000 0.200 466 E C 1.619 178.276 176.600 0.096 0.000 1.023 466 E CA 0.714 57.159 56.400 0.076 0.000 0.857 466 E CB -0.690 29.061 29.700 0.083 0.000 0.775 466 E HN 0.666 nan 8.360 nan 0.000 0.525 467 G N 1.782 110.654 108.800 0.120 0.000 2.634 467 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.318 467 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.318 467 G C 0.727 175.723 174.900 0.160 0.000 1.207 467 G CA 0.787 45.965 45.100 0.130 0.000 0.987 467 G HN 0.336 nan 8.290 nan 0.000 0.547 468 D N 0.479 120.957 120.400 0.130 0.000 2.323 468 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 468 D C 2.519 178.909 176.300 0.149 0.000 0.973 468 D CA 0.631 54.724 54.000 0.154 0.000 0.874 468 D CB -0.030 40.822 40.800 0.086 0.000 0.930 468 D HN 0.335 nan 8.370 nan 0.000 0.521 469 R N 0.274 120.837 120.500 0.105 0.000 2.139 469 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 469 R C 1.871 178.238 176.300 0.112 0.000 1.145 469 R CA 0.376 56.524 56.100 0.081 0.000 0.976 469 R CB -0.554 29.781 30.300 0.058 0.000 0.866 469 R HN 0.169 nan 8.270 nan 0.000 0.449 470 L N 0.227 121.549 121.223 0.165 0.000 1.991 470 L HA -0.203 4.137 4.340 -0.000 0.000 0.221 470 L C 0.038 176.979 176.870 0.117 0.000 1.079 470 L CA 1.904 56.839 54.840 0.159 0.000 0.778 470 L CB -0.679 41.533 42.059 0.254 0.000 0.893 470 L HN 0.207 nan 8.230 nan 0.000 0.437 471 H N -0.359 118.771 119.070 0.100 0.000 2.722 471 H HA 0.475 5.031 4.556 -0.000 0.000 0.328 471 H C 0.495 175.858 175.328 0.059 0.000 1.067 471 H CA 0.190 56.305 56.048 0.112 0.000 1.447 471 H CB 0.564 30.501 29.762 0.293 0.000 1.469 471 H HN 0.464 nan 8.280 nan 0.000 0.544 472 S N 2.042 117.799 115.700 0.095 0.000 2.810 472 S HA 0.469 4.939 4.470 -0.000 0.000 0.315 472 S C 0.770 175.386 174.600 0.028 0.000 1.138 472 S CA -1.154 57.068 58.200 0.036 0.000 0.889 472 S CB 1.907 65.106 63.200 -0.000 0.000 1.236 472 S HN 0.643 nan 8.310 nan 0.000 0.548 473 R N 0.312 120.810 120.500 -0.004 0.000 2.310 473 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 473 R C 1.330 177.618 176.300 -0.020 0.000 0.933 473 R CA 0.063 56.153 56.100 -0.017 0.000 1.054 473 R CB -0.171 30.106 30.300 -0.039 0.000 0.985 473 R HN 0.598 nan 8.270 nan 0.000 0.489 474 K N 0.570 120.965 120.400 -0.009 0.000 2.360 474 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 474 K C 1.284 177.890 176.600 0.010 0.000 1.046 474 K CA 0.960 57.253 56.287 0.010 0.000 0.940 474 K CB 0.087 32.599 32.500 0.020 0.000 0.748 474 K HN 0.247 nan 8.250 nan 0.000 0.465 475 L N 0.176 121.383 121.223 -0.027 0.000 2.664 475 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 475 L C 0.447 177.250 176.870 -0.110 0.000 1.113 475 L CA -0.269 54.513 54.840 -0.097 0.000 0.896 475 L CB 0.157 42.167 42.059 -0.081 0.000 1.163 475 L HN 0.005 nan 8.230 nan 0.000 0.497 476 R N 1.208 121.673 120.500 -0.058 0.000 2.537 476 R HA 0.141 4.481 4.340 -0.000 0.000 0.280 476 R C 0.514 176.771 176.300 -0.072 0.000 1.058 476 R CA 0.173 56.243 56.100 -0.049 0.000 1.057 476 R CB 0.624 30.890 30.300 -0.056 0.000 0.973 476 R HN 0.112 nan 8.270 nan 0.000 0.438 477 T N -1.327 113.211 114.554 -0.026 0.000 2.884 477 T HA 0.253 4.603 4.350 -0.000 0.000 0.277 477 T C 1.014 175.733 174.700 0.033 0.000 0.976 477 T CA -0.715 61.414 62.100 0.049 0.000 0.956 477 T CB 0.447 69.373 68.868 0.097 0.000 1.113 477 T HN 0.341 nan 8.240 nan 0.000 0.554 478 F N 1.637 121.597 119.950 0.016 0.000 2.146 478 F HA 0.064 4.591 4.527 0.000 0.000 0.298 478 F C 1.959 177.786 175.800 0.045 0.000 1.096 478 F CA 1.110 59.130 58.000 0.034 0.000 1.275 478 F CB -0.734 38.288 39.000 0.037 0.000 1.008 478 F HN 0.640 nan 8.300 nan 0.000 0.480 479 N N -0.084 118.751 118.700 0.226 0.000 2.378 479 N HA 0.042 4.782 4.740 -0.000 0.000 0.243 479 N C -0.324 175.227 175.510 0.068 0.000 1.137 479 N CA -0.140 52.997 53.050 0.146 0.000 0.862 479 N CB -0.578 37.978 38.487 0.114 0.000 1.116 479 N HN 0.014 nan 8.380 nan 0.000 0.499 480 E N 1.749 121.972 120.200 0.039 0.000 2.493 480 E HA 0.109 4.459 4.350 -0.000 0.000 0.255 480 E C -2.177 174.367 176.600 -0.094 0.000 0.999 480 E CA -1.440 54.950 56.400 -0.017 0.000 0.934 480 E CB 0.266 29.958 29.700 -0.013 0.000 0.940 480 E HN 0.275 nan 8.360 nan 0.000 0.473 481 P HA 0.040 nan 4.420 nan 0.000 0.269 481 P C -2.182 174.929 177.300 -0.315 0.000 1.215 481 P CA -0.941 61.982 63.100 -0.296 0.000 0.780 481 P CB 0.506 31.892 31.700 -0.524 0.000 0.898 482 P HA -0.115 nan 4.420 nan 0.000 0.215 482 P C 0.163 177.385 177.300 -0.129 0.000 1.153 482 P CA 1.236 64.016 63.100 -0.534 0.000 0.853 482 P CB -0.085 31.070 31.700 -0.908 0.000 0.788 483 F N 0.097 119.865 119.950 -0.304 0.000 2.518 483 F HA 0.148 4.675 4.527 0.000 0.000 0.359 483 F C 1.670 177.473 175.800 0.005 0.000 1.118 483 F CA -1.214 56.684 58.000 -0.170 0.000 1.287 483 F CB -0.620 38.325 39.000 -0.092 0.000 1.132 483 F HN -0.186 nan 8.300 nan 0.000 0.587 484 R N 0.000 120.584 120.500 0.141 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.151 56.100 0.086 0.000 0.921 484 R CB 0.000 29.982 30.300 -0.531 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535