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 3biq_1_A DATA FIRST_RESID 5 DATA SEQUENCE NIDFDVFKKR IELLYSKYNE FEGSPNSLLF VLGSSNAENP YQKTTILHNW DATA SEQUENCE LLSYEFPATL IALVPGKVII ITSSAKAKHL QKAIDLFKDX XSKITLELWQ DATA SEQUENCE RNNKEPELNK KLFDDVIALI NSAGKTVGIP EKDSYQGKFM TEWNPVWEAA DATA SEQUENCE VKENEFNVID ISLGLSKVWE VKDVNEQAFL SVSSKGSDKF MDLLSNEMVR DATA SEQUENCE AVDEELKITN AKLSDKIENK IDDVKFLKQL SPDLSALCPP NYKFNFDLLD DATA SEQUENCE WTYSPIIQSG KKFDLRVSAR STNDQLYGNG CILASCGIRY NNYCSNITRT DATA SEQUENCE FLIDPSEEMA NNYDFLLTLQ KEIVTNILKP GRTPKEVYES VIEYIEKTKP DATA SEQUENCE ELVPNFTKNI GSLIGLEFRD SNFILNVKND YRKIQRGDCF NISFGFNNLK DATA SEQUENCE DSQSANNYAL QLADTVQIPL DETEPPRFLT NYTKAKSQIS FYF 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.528 175.510 0.030 0.000 1.280 5 N CA 0.000 53.059 53.050 0.016 0.000 0.885 5 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 6 I N 0.791 121.262 120.570 -0.164 0.000 2.359 6 I HA 0.191 4.347 4.170 -0.023 0.000 0.294 6 I C -0.328 175.468 176.117 -0.535 0.000 0.987 6 I CA -0.607 60.486 61.300 -0.344 0.000 1.225 6 I CB 1.370 39.006 38.000 -0.606 0.000 1.366 6 I HN 0.590 nan 8.210 nan 0.000 0.466 7 D N 5.933 126.177 120.400 -0.260 0.000 2.344 7 D HA 0.066 4.692 4.640 -0.023 0.000 0.253 7 D C 0.554 176.781 176.300 -0.122 0.000 1.255 7 D CA 0.128 54.043 54.000 -0.142 0.000 0.894 7 D CB 0.545 41.368 40.800 0.039 0.000 1.067 7 D HN 0.276 nan 8.370 nan 0.000 0.492 8 F N 1.683 121.683 119.950 0.084 0.000 2.456 8 F HA -0.043 4.471 4.527 -0.022 0.000 0.298 8 F C 2.007 177.878 175.800 0.117 0.000 1.104 8 F CA 0.260 58.340 58.000 0.134 0.000 1.435 8 F CB 0.065 39.117 39.000 0.086 0.000 1.078 8 F HN 0.328 nan 8.300 nan 0.000 0.546 9 D N -0.085 120.432 120.400 0.196 0.000 2.144 9 D HA -0.114 4.512 4.640 -0.023 0.000 0.200 9 D C 2.552 178.883 176.300 0.051 0.000 0.978 9 D CA 1.109 55.158 54.000 0.082 0.000 0.833 9 D CB -0.534 40.294 40.800 0.046 0.000 0.961 9 D HN 0.121 nan 8.370 nan 0.000 0.470 10 V N 1.236 121.189 119.914 0.065 0.000 2.307 10 V HA -0.222 3.884 4.120 -0.023 0.000 0.245 10 V C 2.207 178.287 176.094 -0.023 0.000 1.045 10 V CA 1.200 63.506 62.300 0.010 0.000 1.024 10 V CB -0.628 31.212 31.823 0.027 0.000 0.651 10 V HN 0.055 nan 8.190 nan 0.000 0.449 11 F N 1.490 121.404 119.950 -0.060 0.000 2.091 11 F HA -0.263 4.250 4.527 -0.024 0.000 0.299 11 F C 2.455 178.273 175.800 0.031 0.000 1.103 11 F CA 2.465 60.446 58.000 -0.032 0.000 1.228 11 F CB -0.392 38.678 39.000 0.116 0.000 0.984 11 F HN 0.028 nan 8.300 nan 0.000 0.477 12 K N 0.759 121.118 120.400 -0.069 0.000 2.026 12 K HA -0.264 4.042 4.320 -0.023 0.000 0.208 12 K C 2.292 178.793 176.600 -0.165 0.000 1.048 12 K CA 1.988 58.171 56.287 -0.175 0.000 0.929 12 K CB -0.326 32.016 32.500 -0.263 0.000 0.713 12 K HN 0.470 nan 8.250 nan 0.000 0.439 13 K N 0.337 120.659 120.400 -0.130 0.000 2.097 13 K HA -0.166 4.141 4.320 -0.023 0.000 0.206 13 K C 1.996 178.522 176.600 -0.124 0.000 1.049 13 K CA 1.410 57.643 56.287 -0.091 0.000 0.933 13 K CB -0.136 32.332 32.500 -0.054 0.000 0.717 13 K HN 0.070 nan 8.250 nan 0.000 0.442 14 R N 0.020 120.341 120.500 -0.298 0.000 2.073 14 R HA 0.006 4.332 4.340 -0.023 0.000 0.229 14 R C 2.382 178.522 176.300 -0.267 0.000 1.120 14 R CA 1.148 56.924 56.100 -0.539 0.000 0.967 14 R CB -0.415 29.084 30.300 -1.336 0.000 0.862 14 R HN 0.188 nan 8.270 nan 0.000 0.436 15 I N 1.770 122.149 120.570 -0.318 0.000 2.286 15 I HA -0.211 3.945 4.170 -0.023 0.000 0.248 15 I C 1.702 177.831 176.117 0.022 0.000 1.115 15 I CA 1.624 62.815 61.300 -0.183 0.000 1.392 15 I CB -0.040 37.648 38.000 -0.519 0.000 1.065 15 I HN 0.140 nan 8.210 nan 0.000 0.418 16 E N -0.404 119.811 120.200 0.024 0.000 2.106 16 E HA -0.225 4.111 4.350 -0.023 0.000 0.192 16 E C 2.074 178.790 176.600 0.194 0.000 0.984 16 E CA 1.154 57.626 56.400 0.120 0.000 0.806 16 E CB -0.248 29.501 29.700 0.082 0.000 0.750 16 E HN 0.382 nan 8.360 nan 0.000 0.458 17 L N 1.257 122.586 121.223 0.177 0.000 2.017 17 L HA -0.167 4.159 4.340 -0.023 0.000 0.208 17 L C 2.084 179.122 176.870 0.280 0.000 1.073 17 L CA 1.509 56.490 54.840 0.235 0.000 0.745 17 L CB -0.494 41.745 42.059 0.300 0.000 0.894 17 L HN 0.167 nan 8.230 nan 0.000 0.432 18 L N -1.554 119.890 121.223 0.368 0.000 1.989 18 L HA -0.296 4.030 4.340 -0.023 0.000 0.211 18 L C 2.596 179.645 176.870 0.299 0.000 1.071 18 L CA 2.109 57.162 54.840 0.356 0.000 0.749 18 L CB -0.561 41.753 42.059 0.425 0.000 0.890 18 L HN 0.460 nan 8.230 nan 0.000 0.431 19 Y N 0.775 121.193 120.300 0.196 0.000 2.151 19 Y HA -0.352 4.184 4.550 -0.024 0.000 0.284 19 Y C 2.951 178.869 175.900 0.031 0.000 1.166 19 Y CA 2.212 60.439 58.100 0.213 0.000 1.163 19 Y CB -0.235 38.298 38.460 0.122 0.000 0.974 19 Y HN 0.416 nan 8.280 nan 0.000 0.511 20 S N -0.829 114.928 115.700 0.094 0.000 2.447 20 S HA -0.094 4.362 4.470 -0.023 0.000 0.233 20 S C 1.660 176.154 174.600 -0.177 0.000 1.006 20 S CA 0.937 59.107 58.200 -0.051 0.000 0.957 20 S CB -0.162 63.082 63.200 0.073 0.000 0.773 20 S HN 0.369 nan 8.310 nan 0.000 0.507 21 K N 0.779 121.089 120.400 -0.151 0.000 2.335 21 K HA 0.165 4.471 4.320 -0.023 0.000 0.195 21 K C 1.883 178.169 176.600 -0.523 0.000 1.058 21 K CA 0.790 56.968 56.287 -0.182 0.000 0.988 21 K CB -0.536 31.986 32.500 0.037 0.000 0.880 21 K HN 0.767 nan 8.250 nan 0.000 0.513 22 Y N 0.932 120.772 120.300 -0.767 0.000 2.293 22 Y HA -0.093 4.443 4.550 -0.023 0.000 0.291 22 Y C 1.714 177.074 175.900 -0.900 0.000 1.137 22 Y CA 1.391 58.622 58.100 -1.449 0.000 1.202 22 Y CB -0.660 37.243 38.460 -0.928 0.000 0.990 22 Y HN -0.050 nan 8.280 nan 0.000 0.537 23 N N 0.722 118.862 118.700 -0.934 0.000 2.520 23 N HA -0.134 4.592 4.740 -0.023 0.000 0.185 23 N C 0.729 176.076 175.510 -0.271 0.000 1.068 23 N CA 1.178 53.905 53.050 -0.538 0.000 0.911 23 N CB -0.155 37.963 38.487 -0.614 0.000 0.961 23 N HN 0.597 nan 8.380 nan 0.000 0.446 24 E N -1.037 119.008 120.200 -0.260 0.000 2.474 24 E HA 0.097 4.433 4.350 -0.023 0.000 0.195 24 E C -0.358 176.316 176.600 0.122 0.000 1.039 24 E CA -0.246 56.114 56.400 -0.067 0.000 0.881 24 E CB 0.084 29.750 29.700 -0.056 0.000 0.970 24 E HN 0.171 nan 8.360 nan 0.000 0.486 25 F N 2.106 122.038 119.950 -0.030 0.000 2.586 25 F HA 0.002 4.515 4.527 -0.023 0.000 0.344 25 F C 1.265 177.048 175.800 -0.029 0.000 1.188 25 F CA -1.131 56.855 58.000 -0.023 0.000 1.359 25 F CB -0.003 38.997 39.000 -0.000 0.000 1.129 25 F HN -0.037 nan 8.300 nan 0.000 0.609 26 E N 0.447 120.734 120.200 0.146 0.000 2.608 26 E HA 0.205 4.541 4.350 -0.023 0.000 0.259 26 E C 1.067 177.708 176.600 0.069 0.000 0.951 26 E CA 1.047 57.477 56.400 0.051 0.000 0.945 26 E CB -0.048 29.638 29.700 -0.023 0.000 0.916 26 E HN 0.808 nan 8.360 nan 0.000 0.477 27 G N 3.096 111.921 108.800 0.042 0.000 2.199 27 G HA2 -0.356 3.590 3.960 -0.023 0.000 0.254 27 G HA3 -0.356 3.590 3.960 -0.023 0.000 0.254 27 G C 0.360 175.286 174.900 0.044 0.000 0.982 27 G CA 0.205 45.328 45.100 0.038 0.000 0.632 27 G HN 1.007 nan 8.290 nan 0.000 0.529 28 S N 0.411 116.142 115.700 0.052 0.000 3.572 28 S HA -0.127 4.329 4.470 -0.023 0.000 0.394 28 S C -1.498 173.122 174.600 0.034 0.000 0.923 28 S CA 0.937 59.150 58.200 0.021 0.000 1.291 28 S CB -0.798 62.400 63.200 -0.004 0.000 0.914 28 S HN 0.978 nan 8.310 nan 0.000 0.545 29 P HA 0.164 nan 4.420 nan 0.000 0.268 29 P C 0.409 177.787 177.300 0.129 0.000 1.205 29 P CA -0.173 62.983 63.100 0.092 0.000 0.771 29 P CB 0.424 32.194 31.700 0.117 0.000 0.858 30 N N 0.196 118.951 118.700 0.092 0.000 2.409 30 N HA -0.035 4.692 4.740 -0.023 0.000 0.179 30 N C 0.509 176.151 175.510 0.219 0.000 1.032 30 N CA 0.522 53.641 53.050 0.114 0.000 0.898 30 N CB 0.016 38.534 38.487 0.051 0.000 0.971 30 N HN 0.522 nan 8.380 nan 0.000 0.441 31 S N -0.648 115.101 115.700 0.080 0.000 2.638 31 S HA 0.605 5.061 4.470 -0.023 0.000 0.274 31 S C -1.322 173.069 174.600 -0.349 0.000 1.157 31 S CA -1.096 57.030 58.200 -0.124 0.000 0.826 31 S CB 1.618 64.762 63.200 -0.093 0.000 1.139 31 S HN -0.056 nan 8.310 nan 0.000 0.474 32 L N 1.148 122.061 121.223 -0.517 0.000 2.354 32 L HA 0.755 5.081 4.340 -0.023 0.000 0.269 32 L C -1.539 175.080 176.870 -0.418 0.000 1.005 32 L CA -1.020 53.525 54.840 -0.492 0.000 0.819 32 L CB 1.810 43.584 42.059 -0.474 0.000 1.311 32 L HN 0.680 nan 8.230 nan 0.000 0.423 33 L N 2.690 123.555 121.223 -0.597 0.000 2.439 33 L HA 0.598 4.924 4.340 -0.023 0.000 0.270 33 L C -1.729 174.751 176.870 -0.650 0.000 0.972 33 L CA 0.038 54.580 54.840 -0.496 0.000 0.836 33 L CB 1.592 43.356 42.059 -0.490 0.000 1.255 33 L HN 0.263 nan 8.230 nan 0.000 0.404 34 F N 4.964 124.804 119.950 -0.184 0.000 2.499 34 F HA 0.674 5.186 4.527 -0.024 0.000 0.333 34 F C -0.381 175.302 175.800 -0.194 0.000 1.138 34 F CA -0.851 57.083 58.000 -0.110 0.000 0.945 34 F CB 2.185 41.190 39.000 0.009 0.000 1.181 34 F HN 0.114 nan 8.300 nan 0.000 0.435 35 V N 5.143 125.007 119.914 -0.082 0.000 2.407 35 V HA 0.422 4.528 4.120 -0.023 0.000 0.291 35 V C -1.039 174.907 176.094 -0.247 0.000 1.018 35 V CA -0.698 61.471 62.300 -0.219 0.000 0.842 35 V CB 1.816 33.334 31.823 -0.508 0.000 0.996 35 V HN 0.479 nan 8.190 nan 0.000 0.426 36 L N 5.103 126.108 121.223 -0.364 0.000 2.305 36 L HA 0.879 5.205 4.340 -0.023 0.000 0.284 36 L C 0.543 177.094 176.870 -0.533 0.000 1.013 36 L CA 0.425 54.783 54.840 -0.803 0.000 0.819 36 L CB 0.932 42.528 42.059 -0.772 0.000 1.227 36 L HN 0.659 nan 8.230 nan 0.000 0.417 37 G N 3.304 111.833 108.800 -0.452 0.000 3.137 37 G HA2 0.230 4.176 3.960 -0.023 0.000 0.163 37 G HA3 0.230 4.176 3.960 -0.023 0.000 0.163 37 G C -0.422 174.443 174.900 -0.058 0.000 1.602 37 G CA -0.319 44.767 45.100 -0.024 0.000 1.067 37 G HN 0.609 nan 8.290 nan 0.000 0.568 38 S N 0.085 115.840 115.700 0.092 0.000 2.580 38 S HA 0.410 4.866 4.470 -0.023 0.000 0.274 38 S C 0.662 175.331 174.600 0.114 0.000 1.329 38 S CA -0.409 57.832 58.200 0.069 0.000 1.036 38 S CB 1.051 64.301 63.200 0.084 0.000 0.919 38 S HN 0.806 nan 8.310 nan 0.000 0.515 39 S N 2.525 118.254 115.700 0.048 0.000 2.576 39 S HA 0.329 4.785 4.470 -0.023 0.000 0.276 39 S C -0.314 174.318 174.600 0.053 0.000 1.339 39 S CA -0.806 57.430 58.200 0.061 0.000 1.039 39 S CB 0.345 63.545 63.200 0.000 0.000 0.902 39 S HN 0.672 nan 8.310 nan 0.000 0.516 40 N N 0.489 119.213 118.700 0.040 0.000 2.504 40 N HA 0.457 5.183 4.740 -0.023 0.000 0.280 40 N C 0.416 175.894 175.510 -0.053 0.000 1.052 40 N CA -0.375 52.670 53.050 -0.008 0.000 0.887 40 N CB 1.449 39.925 38.487 -0.017 0.000 1.323 40 N HN 0.684 nan 8.380 nan 0.000 0.509 41 A N 3.159 125.947 122.820 -0.053 0.000 2.070 41 A HA -0.073 4.233 4.320 -0.023 0.000 0.220 41 A C 1.320 178.850 177.584 -0.091 0.000 1.159 41 A CA 1.194 53.185 52.037 -0.076 0.000 0.656 41 A CB -0.156 18.816 19.000 -0.048 0.000 0.800 41 A HN 0.796 nan 8.150 nan 0.000 0.453 42 E N -0.939 119.219 120.200 -0.069 0.000 2.489 42 E HA 0.013 4.349 4.350 -0.023 0.000 0.193 42 E C 0.182 176.738 176.600 -0.074 0.000 1.057 42 E CA 0.035 56.400 56.400 -0.059 0.000 0.866 42 E CB -0.036 29.643 29.700 -0.036 0.000 0.916 42 E HN 0.696 nan 8.360 nan 0.000 0.500 43 N N 0.702 119.334 118.700 -0.114 0.000 2.651 43 N HA 0.078 4.804 4.740 -0.023 0.000 0.277 43 N C -2.293 173.096 175.510 -0.202 0.000 1.787 43 N CA -0.923 52.052 53.050 -0.125 0.000 0.818 43 N CB 0.865 39.291 38.487 -0.101 0.000 1.316 43 N HN -0.094 nan 8.380 nan 0.000 0.503 44 P HA 0.038 nan 4.420 nan 0.000 0.249 44 P C -0.253 176.743 177.300 -0.507 0.000 1.229 44 P CA 0.576 63.364 63.100 -0.521 0.000 0.788 44 P CB -0.200 31.043 31.700 -0.763 0.000 1.072 45 Y N -0.318 119.987 120.300 0.010 0.000 2.720 45 Y HA 0.292 4.827 4.550 -0.025 0.000 0.268 45 Y C 1.027 176.941 175.900 0.025 0.000 1.142 45 Y CA -0.836 57.270 58.100 0.011 0.000 1.193 45 Y CB 0.093 38.575 38.460 0.037 0.000 1.176 45 Y HN -0.078 nan 8.280 nan 0.000 0.542 46 Q N 0.842 120.704 119.800 0.104 0.000 2.421 46 Q HA 0.050 4.376 4.340 -0.023 0.000 0.255 46 Q C 0.953 177.063 176.000 0.184 0.000 1.013 46 Q CA -0.355 55.511 55.803 0.106 0.000 0.895 46 Q CB 1.046 29.776 28.738 -0.013 0.000 1.271 46 Q HN 0.202 nan 8.270 nan 0.000 0.460 47 K N 1.010 121.550 120.400 0.234 0.000 2.044 47 K HA -0.158 4.148 4.320 -0.023 0.000 0.210 47 K C 1.953 178.773 176.600 0.366 0.000 1.049 47 K CA 1.806 58.302 56.287 0.349 0.000 0.927 47 K CB -0.545 32.177 32.500 0.369 0.000 0.713 47 K HN 0.654 nan 8.250 nan 0.000 0.443 48 T N 1.016 115.790 114.554 0.366 0.000 2.720 48 T HA -0.113 4.223 4.350 -0.023 0.000 0.268 48 T C 1.926 176.661 174.700 0.058 0.000 1.037 48 T CA 1.934 64.209 62.100 0.293 0.000 1.144 48 T CB -0.308 68.737 68.868 0.295 0.000 0.864 48 T HN 0.316 nan 8.240 nan 0.000 0.444 49 T N 2.363 116.970 114.554 0.089 0.000 2.777 49 T HA -0.002 4.334 4.350 -0.023 0.000 0.266 49 T C 1.944 176.642 174.700 -0.004 0.000 1.040 49 T CA 0.650 62.739 62.100 -0.019 0.000 1.141 49 T CB -0.249 68.653 68.868 0.056 0.000 0.868 49 T HN 0.198 nan 8.240 nan 0.000 0.444 50 I N 1.178 121.740 120.570 -0.014 0.000 2.208 50 I HA -0.104 4.052 4.170 -0.023 0.000 0.245 50 I C 2.348 178.307 176.117 -0.264 0.000 1.097 50 I CA 1.053 62.221 61.300 -0.221 0.000 1.363 50 I CB -1.364 36.417 38.000 -0.365 0.000 1.051 50 I HN 0.229 nan 8.210 nan 0.000 0.413 51 L N 0.536 121.744 121.223 -0.023 0.000 2.012 51 L HA -0.252 4.074 4.340 -0.023 0.000 0.210 51 L C 2.607 179.601 176.870 0.206 0.000 1.073 51 L CA 2.020 56.963 54.840 0.172 0.000 0.748 51 L CB -0.816 41.258 42.059 0.024 0.000 0.891 51 L HN 0.193 nan 8.230 nan 0.000 0.431 52 H N -0.248 118.810 119.070 -0.021 0.000 2.321 52 H HA -0.093 4.450 4.556 -0.023 0.000 0.300 52 H C 2.172 177.497 175.328 -0.006 0.000 1.087 52 H CA 1.711 57.748 56.048 -0.018 0.000 1.319 52 H CB -0.394 29.371 29.762 0.005 0.000 1.379 52 H HN 0.382 nan 8.280 nan 0.000 0.501 53 N N -0.415 118.342 118.700 0.094 0.000 2.104 53 N HA -0.172 4.554 4.740 -0.023 0.000 0.190 53 N C 1.774 177.278 175.510 -0.010 0.000 1.024 53 N CA 1.040 54.068 53.050 -0.037 0.000 0.853 53 N CB -0.649 37.751 38.487 -0.144 0.000 1.008 53 N HN 0.422 nan 8.380 nan 0.000 0.424 54 W N 1.672 122.861 121.300 -0.185 0.000 2.379 54 W HA 0.049 4.694 4.660 -0.025 0.000 0.307 54 W C 1.935 178.467 176.519 0.022 0.000 1.200 54 W CA 0.911 58.192 57.345 -0.107 0.000 1.297 54 W CB -0.483 28.886 29.460 -0.152 0.000 1.140 54 W HN -0.020 nan 8.180 nan 0.000 0.507 55 L N -0.483 120.781 121.223 0.068 0.000 2.131 55 L HA -0.089 4.237 4.340 -0.023 0.000 0.206 55 L C 1.947 178.862 176.870 0.076 0.000 1.087 55 L CA 1.004 55.857 54.840 0.021 0.000 0.767 55 L CB -0.504 41.661 42.059 0.177 0.000 0.917 55 L HN 0.013 nan 8.230 nan 0.000 0.441 56 L N -1.955 119.255 121.223 -0.022 0.000 2.878 56 L HA 0.139 4.465 4.340 -0.023 0.000 0.253 56 L C 1.351 178.177 176.870 -0.074 0.000 1.135 56 L CA 0.592 55.382 54.840 -0.083 0.000 0.943 56 L CB 0.525 42.449 42.059 -0.224 0.000 1.307 56 L HN 0.341 nan 8.230 nan 0.000 0.545 57 S N -1.260 114.352 115.700 -0.147 0.000 3.127 57 S HA -0.277 4.179 4.470 -0.023 0.000 0.281 57 S C -0.217 174.030 174.600 -0.588 0.000 1.293 57 S CA 1.221 59.198 58.200 -0.372 0.000 1.156 57 S CB -2.313 60.594 63.200 -0.489 0.000 1.389 57 S HN 0.456 nan 8.310 nan 0.000 0.672 58 Y N 0.753 121.072 120.300 0.031 0.000 2.534 58 Y HA 0.686 5.220 4.550 -0.026 0.000 0.345 58 Y C 0.002 176.050 175.900 0.248 0.000 1.031 58 Y CA -1.031 57.128 58.100 0.098 0.000 1.022 58 Y CB 1.192 39.739 38.460 0.144 0.000 1.292 58 Y HN 0.330 nan 8.280 nan 0.000 0.459 59 E N 2.015 122.416 120.200 0.335 0.000 2.229 59 E HA 0.332 4.668 4.350 -0.023 0.000 0.283 59 E C -1.656 175.177 176.600 0.389 0.000 1.030 59 E CA -0.326 56.264 56.400 0.317 0.000 0.836 59 E CB 0.502 30.254 29.700 0.086 0.000 1.068 59 E HN 0.452 nan 8.360 nan 0.000 0.401 60 F N 6.577 126.699 119.950 0.287 0.000 2.307 60 F HA 0.340 4.853 4.527 -0.023 0.000 0.369 60 F C -2.078 173.715 175.800 -0.012 0.000 1.076 60 F CA -2.515 55.553 58.000 0.112 0.000 1.149 60 F CB 1.017 40.056 39.000 0.064 0.000 1.410 60 F HN 0.357 nan 8.300 nan 0.000 0.481 61 P HA 0.145 nan 4.420 nan 0.000 0.271 61 P C -0.160 176.977 177.300 -0.272 0.000 1.233 61 P CA 0.145 63.148 63.100 -0.162 0.000 0.789 61 P CB 0.669 32.290 31.700 -0.132 0.000 0.951 62 A N -0.394 122.136 122.820 -0.483 0.000 2.560 62 A HA -0.128 4.178 4.320 -0.023 0.000 0.299 62 A C 0.105 176.924 177.584 -1.276 0.000 1.484 62 A CA 1.210 52.597 52.037 -1.083 0.000 0.749 62 A CB -2.563 16.121 19.000 -0.527 0.000 1.072 62 A HN 0.459 nan 8.150 nan 0.000 0.426 63 T N -0.179 113.835 114.554 -0.900 0.000 2.952 63 T HA 0.611 4.947 4.350 -0.023 0.000 0.305 63 T C -0.473 174.154 174.700 -0.123 0.000 1.064 63 T CA -0.126 61.780 62.100 -0.323 0.000 1.008 63 T CB 1.714 70.585 68.868 0.005 0.000 1.078 63 T HN 1.085 nan 8.240 nan 0.000 0.459 64 L N 4.101 125.349 121.223 0.042 0.000 2.329 64 L HA 0.779 5.105 4.340 -0.023 0.000 0.279 64 L C -1.473 175.371 176.870 -0.043 0.000 1.014 64 L CA -0.873 53.956 54.840 -0.017 0.000 0.814 64 L CB 0.837 42.869 42.059 -0.045 0.000 1.257 64 L HN 0.654 nan 8.230 nan 0.000 0.424 65 I N 4.898 125.457 120.570 -0.018 0.000 2.466 65 I HA 0.621 4.777 4.170 -0.023 0.000 0.289 65 I C -0.471 175.663 176.117 0.029 0.000 1.026 65 I CA -0.504 60.792 61.300 -0.007 0.000 1.078 65 I CB 1.966 39.982 38.000 0.027 0.000 1.249 65 I HN 0.706 nan 8.210 nan 0.000 0.429 66 A N 7.011 129.791 122.820 -0.066 0.000 2.355 66 A HA 0.876 5.182 4.320 -0.023 0.000 0.317 66 A C -1.271 176.274 177.584 -0.066 0.000 1.094 66 A CA -0.452 51.537 52.037 -0.079 0.000 0.764 66 A CB 1.217 20.143 19.000 -0.124 0.000 1.230 66 A HN 0.546 nan 8.150 nan 0.000 0.448 67 L N 2.578 123.757 121.223 -0.074 0.000 2.313 67 L HA 0.675 5.001 4.340 -0.023 0.000 0.283 67 L C 0.094 176.941 176.870 -0.039 0.000 1.013 67 L CA -0.338 54.476 54.840 -0.042 0.000 0.816 67 L CB 1.632 43.637 42.059 -0.090 0.000 1.236 67 L HN 0.706 nan 8.230 nan 0.000 0.419 68 V N 1.305 121.291 119.914 0.120 0.000 3.102 68 V HA 0.766 4.872 4.120 -0.023 0.000 0.312 68 V C -2.699 173.575 176.094 0.300 0.000 1.135 68 V CA -2.815 59.588 62.300 0.172 0.000 1.022 68 V CB 1.964 33.847 31.823 0.100 0.000 1.056 68 V HN 0.489 nan 8.190 nan 0.000 0.436 69 P HA 0.288 nan 4.420 nan 0.000 0.258 69 P C 0.972 178.422 177.300 0.250 0.000 1.172 69 P CA 2.159 65.414 63.100 0.259 0.000 0.762 69 P CB 0.393 32.169 31.700 0.127 0.000 0.764 70 G N 2.374 111.362 108.800 0.312 0.000 2.217 70 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.246 70 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.246 70 G C 0.028 174.916 174.900 -0.020 0.000 0.990 70 G CA -0.084 45.076 45.100 0.099 0.000 0.627 70 G HN 0.560 nan 8.290 nan 0.000 0.522 71 K N -0.496 119.908 120.400 0.006 0.000 2.523 71 K HA 0.607 4.913 4.320 -0.023 0.000 0.257 71 K C -1.147 175.394 176.600 -0.099 0.000 0.932 71 K CA -0.771 55.473 56.287 -0.072 0.000 0.812 71 K CB 3.243 35.734 32.500 -0.015 0.000 1.326 71 K HN 0.078 nan 8.250 nan 0.000 0.433 72 V N 4.327 124.116 119.914 -0.209 0.000 2.384 72 V HA 0.407 4.513 4.120 -0.023 0.000 0.287 72 V C -0.461 175.485 176.094 -0.247 0.000 1.020 72 V CA -0.850 61.328 62.300 -0.204 0.000 0.850 72 V CB 1.279 32.943 31.823 -0.265 0.000 0.987 72 V HN 0.574 nan 8.190 nan 0.000 0.436 73 I N 6.158 126.561 120.570 -0.278 0.000 2.377 73 I HA 0.510 4.666 4.170 -0.023 0.000 0.293 73 I C -0.153 175.735 176.117 -0.383 0.000 0.987 73 I CA -0.512 60.497 61.300 -0.485 0.000 1.185 73 I CB 1.675 39.243 38.000 -0.719 0.000 1.341 73 I HN 0.433 nan 8.210 nan 0.000 0.455 74 I N 6.909 127.249 120.570 -0.384 0.000 2.410 74 I HA 0.418 4.574 4.170 -0.023 0.000 0.286 74 I C -0.252 175.769 176.117 -0.161 0.000 1.009 74 I CA -0.462 60.705 61.300 -0.223 0.000 1.111 74 I CB 1.892 39.791 38.000 -0.169 0.000 1.262 74 I HN 0.326 nan 8.210 nan 0.000 0.443 75 I N 5.731 126.275 120.570 -0.044 0.000 2.312 75 I HA 0.451 4.607 4.170 -0.023 0.000 0.290 75 I C 0.163 176.365 176.117 0.143 0.000 1.008 75 I CA 0.056 61.435 61.300 0.132 0.000 1.226 75 I CB 1.727 39.893 38.000 0.277 0.000 1.371 75 I HN 0.563 nan 8.210 nan 0.000 0.468 76 T N 3.125 117.758 114.554 0.132 0.000 2.711 76 T HA 0.326 4.662 4.350 -0.023 0.000 0.302 76 T C -0.454 174.301 174.700 0.091 0.000 1.373 76 T CA -0.462 61.690 62.100 0.088 0.000 1.000 76 T CB 1.419 70.337 68.868 0.084 0.000 1.483 76 T HN 0.642 nan 8.240 nan 0.000 0.499 77 S N 0.885 116.621 115.700 0.059 0.000 2.608 77 S HA 0.298 4.754 4.470 -0.023 0.000 0.261 77 S C 1.477 176.099 174.600 0.037 0.000 1.314 77 S CA 0.279 58.506 58.200 0.044 0.000 0.992 77 S CB 0.653 63.863 63.200 0.017 0.000 0.935 77 S HN 0.650 nan 8.310 nan 0.000 0.564 78 S N 1.309 117.019 115.700 0.017 0.000 2.368 78 S HA -0.088 4.368 4.470 -0.023 0.000 0.225 78 S C 2.309 176.887 174.600 -0.037 0.000 1.030 78 S CA 1.202 59.400 58.200 -0.003 0.000 0.999 78 S CB -1.197 61.996 63.200 -0.012 0.000 0.844 78 S HN 0.901 nan 8.310 nan 0.000 0.459 79 A N 2.038 124.829 122.820 -0.048 0.000 1.865 79 A HA -0.195 4.111 4.320 -0.023 0.000 0.217 79 A C 2.069 179.574 177.584 -0.130 0.000 1.191 79 A CA 1.692 53.664 52.037 -0.109 0.000 0.623 79 A CB -0.523 18.441 19.000 -0.060 0.000 0.826 79 A HN 0.476 nan 8.150 nan 0.000 0.444 80 K N -0.432 119.985 120.400 0.029 0.000 2.057 80 K HA -0.040 4.266 4.320 -0.023 0.000 0.207 80 K C 2.332 179.047 176.600 0.190 0.000 1.049 80 K CA 1.074 57.486 56.287 0.207 0.000 0.931 80 K CB -0.399 32.239 32.500 0.229 0.000 0.714 80 K HN 0.433 nan 8.250 nan 0.000 0.440 81 A N 1.932 124.802 122.820 0.084 0.000 1.948 81 A HA -0.237 4.069 4.320 -0.023 0.000 0.220 81 A C 1.968 179.556 177.584 0.005 0.000 1.177 81 A CA 1.794 53.860 52.037 0.048 0.000 0.636 81 A CB -0.331 18.692 19.000 0.038 0.000 0.815 81 A HN 0.107 nan 8.150 nan 0.000 0.449 82 K N -0.595 119.766 120.400 -0.066 0.000 2.147 82 K HA -0.094 4.212 4.320 -0.023 0.000 0.205 82 K C 1.802 178.335 176.600 -0.111 0.000 1.049 82 K CA 1.371 57.580 56.287 -0.130 0.000 0.936 82 K CB -0.347 32.022 32.500 -0.219 0.000 0.722 82 K HN 0.677 nan 8.250 nan 0.000 0.446 83 H N -0.515 118.604 119.070 0.082 0.000 2.462 83 H HA 0.044 4.587 4.556 -0.022 0.000 0.292 83 H C 1.348 176.815 175.328 0.231 0.000 1.049 83 H CA 1.000 57.133 56.048 0.142 0.000 1.334 83 H CB 0.200 30.057 29.762 0.158 0.000 1.404 83 H HN 0.135 nan 8.280 nan 0.000 0.544 84 L N 0.318 121.670 121.223 0.215 0.000 2.640 84 L HA 0.057 4.383 4.340 -0.023 0.000 0.230 84 L C 2.377 179.144 176.870 -0.172 0.000 1.123 84 L CA -0.010 54.864 54.840 0.056 0.000 0.900 84 L CB 0.110 42.127 42.059 -0.069 0.000 1.146 84 L HN 0.056 nan 8.230 nan 0.000 0.484 85 Q N 1.315 121.052 119.800 -0.105 0.000 2.135 85 Q HA -0.184 4.142 4.340 -0.023 0.000 0.204 85 Q C 1.689 177.552 176.000 -0.229 0.000 0.981 85 Q CA 1.350 57.077 55.803 -0.128 0.000 0.856 85 Q CB 0.214 28.912 28.738 -0.068 0.000 0.902 85 Q HN 0.364 nan 8.270 nan 0.000 0.425 86 K N -0.188 119.996 120.400 -0.359 0.000 2.362 86 K HA -0.029 4.277 4.320 -0.023 0.000 0.200 86 K C 1.797 178.028 176.600 -0.615 0.000 1.046 86 K CA 0.846 56.879 56.287 -0.423 0.000 0.952 86 K CB -0.310 32.002 32.500 -0.312 0.000 0.753 86 K HN 0.195 nan 8.250 nan 0.000 0.466 87 A N 1.559 123.857 122.820 -0.870 0.000 1.969 87 A HA -0.070 4.236 4.320 -0.023 0.000 0.218 87 A C 2.222 179.811 177.584 0.009 0.000 1.169 87 A CA 0.760 52.515 52.037 -0.470 0.000 0.635 87 A CB -0.469 18.340 19.000 -0.319 0.000 0.810 87 A HN 0.178 nan 8.150 nan 0.000 0.445 88 I N -0.068 120.488 120.570 -0.023 0.000 2.118 88 I HA -0.317 3.839 4.170 -0.023 0.000 0.241 88 I C 2.337 178.518 176.117 0.106 0.000 1.070 88 I CA 1.969 63.323 61.300 0.090 0.000 1.327 88 I CB -0.501 37.510 38.000 0.018 0.000 1.034 88 I HN 0.399 nan 8.210 nan 0.000 0.405 89 D N 0.946 121.348 120.400 0.002 0.000 2.228 89 D HA -0.187 4.439 4.640 -0.023 0.000 0.203 89 D C 2.104 178.378 176.300 -0.042 0.000 0.988 89 D CA 1.294 55.285 54.000 -0.015 0.000 0.864 89 D CB 0.130 40.904 40.800 -0.043 0.000 0.928 89 D HN 0.184 nan 8.370 nan 0.000 0.469 90 L N -0.465 120.697 121.223 -0.101 0.000 2.201 90 L HA -0.102 4.224 4.340 -0.023 0.000 0.212 90 L C 1.667 178.280 176.870 -0.427 0.000 1.105 90 L CA 1.052 55.717 54.840 -0.291 0.000 0.775 90 L CB -0.364 41.437 42.059 -0.431 0.000 0.913 90 L HN 0.044 nan 8.230 nan 0.000 0.440 91 F N -1.958 117.973 119.950 -0.031 0.000 2.695 91 F HA 0.113 4.626 4.527 -0.024 0.000 0.303 91 F C 1.973 177.752 175.800 -0.035 0.000 1.091 91 F CA -0.158 57.816 58.000 -0.042 0.000 1.300 91 F CB -0.186 38.783 39.000 -0.053 0.000 1.071 91 F HN -0.179 nan 8.300 nan 0.000 0.578 92 K N 0.975 121.428 120.400 0.089 0.000 2.147 92 K HA -0.141 4.165 4.320 -0.023 0.000 0.205 92 K C 1.030 177.646 176.600 0.026 0.000 1.049 92 K CA 0.897 57.214 56.287 0.049 0.000 0.936 92 K CB -0.383 32.132 32.500 0.024 0.000 0.722 92 K HN 0.365 nan 8.250 nan 0.000 0.446 97 K N 1.670 122.060 120.400 -0.016 0.000 2.432 97 K HA 0.425 4.731 4.320 -0.023 0.000 0.196 97 K C 0.110 176.615 176.600 -0.159 0.000 1.038 97 K CA 0.640 56.901 56.287 -0.044 0.000 0.986 97 K CB -0.115 32.407 32.500 0.038 0.000 0.782 97 K HN 0.738 nan 8.250 nan 0.000 0.485 98 I N 1.271 121.725 120.570 -0.194 0.000 2.359 98 I HA 0.095 4.251 4.170 -0.023 0.000 0.294 98 I C 0.128 176.173 176.117 -0.120 0.000 0.987 98 I CA -0.809 60.317 61.300 -0.290 0.000 1.225 98 I CB 1.712 39.440 38.000 -0.454 0.000 1.366 98 I HN -0.009 nan 8.210 nan 0.000 0.466 99 T N 5.530 120.005 114.554 -0.132 0.000 2.845 99 T HA 0.443 4.779 4.350 -0.023 0.000 0.288 99 T C -0.418 174.146 174.700 -0.227 0.000 0.980 99 T CA -0.720 61.325 62.100 -0.092 0.000 1.071 99 T CB 1.370 70.227 68.868 -0.018 0.000 0.941 99 T HN 0.386 nan 8.240 nan 0.000 0.487 100 L N 2.822 123.900 121.223 -0.242 0.000 2.289 100 L HA 0.522 4.848 4.340 -0.023 0.000 0.285 100 L C -0.181 176.628 176.870 -0.103 0.000 1.049 100 L CA -0.391 54.279 54.840 -0.283 0.000 0.804 100 L CB 1.173 43.037 42.059 -0.326 0.000 1.195 100 L HN 0.890 nan 8.230 nan 0.000 0.428 101 E N 4.656 124.782 120.200 -0.123 0.000 2.246 101 E HA 0.342 4.678 4.350 -0.023 0.000 0.266 101 E C -1.483 175.050 176.600 -0.111 0.000 0.880 101 E CA -0.843 55.536 56.400 -0.035 0.000 0.762 101 E CB 2.520 32.246 29.700 0.042 0.000 1.180 101 E HN 0.287 nan 8.360 nan 0.000 0.416 102 L N 3.838 125.096 121.223 0.058 0.000 2.295 102 L HA 0.358 4.684 4.340 -0.023 0.000 0.281 102 L C -1.207 175.844 176.870 0.302 0.000 1.018 102 L CA -0.661 54.217 54.840 0.063 0.000 0.841 102 L CB 0.209 42.290 42.059 0.037 0.000 1.218 102 L HN 0.469 nan 8.230 nan 0.000 0.424 103 W N 3.757 125.063 121.300 0.010 0.000 2.316 103 W HA 0.487 5.133 4.660 -0.023 0.000 0.308 103 W C 0.114 176.640 176.519 0.013 0.000 1.106 103 W CA -1.028 56.326 57.345 0.015 0.000 1.262 103 W CB 0.237 29.715 29.460 0.030 0.000 1.233 103 W HN 0.473 nan 8.180 nan 0.000 0.447 104 Q N 3.204 123.126 119.800 0.204 0.000 2.303 104 Q HA 0.435 4.762 4.340 -0.023 0.000 0.257 104 Q C 0.350 176.398 176.000 0.079 0.000 0.941 104 Q CA -0.743 55.129 55.803 0.114 0.000 0.931 104 Q CB 1.900 30.678 28.738 0.066 0.000 1.215 104 Q HN 0.313 nan 8.270 nan 0.000 0.437 105 R N 1.740 122.286 120.500 0.077 0.000 2.615 105 R HA 0.261 4.587 4.340 -0.023 0.000 0.270 105 R C -0.087 176.230 176.300 0.028 0.000 1.081 105 R CA -0.227 55.898 56.100 0.043 0.000 1.154 105 R CB 0.474 30.817 30.300 0.073 0.000 1.063 105 R HN 0.461 nan 8.270 nan 0.000 0.519 106 N N 0.683 119.391 118.700 0.014 0.000 2.571 106 N HA 0.105 4.831 4.740 -0.023 0.000 0.286 106 N C -0.784 174.735 175.510 0.014 0.000 1.138 106 N CA -0.346 52.711 53.050 0.011 0.000 0.859 106 N CB 1.000 39.487 38.487 0.001 0.000 1.414 106 N HN 0.399 nan 8.380 nan 0.000 0.529 107 N N 1.615 120.330 118.700 0.025 0.000 2.512 107 N HA 0.003 4.729 4.740 -0.023 0.000 0.183 107 N C 0.655 176.179 175.510 0.023 0.000 1.073 107 N CA 0.680 53.750 53.050 0.033 0.000 0.911 107 N CB 0.310 38.825 38.487 0.047 0.000 0.964 107 N HN 0.515 nan 8.380 nan 0.000 0.447 108 K N 0.219 120.628 120.400 0.015 0.000 2.444 108 K HA 0.071 4.377 4.320 -0.023 0.000 0.193 108 K C 0.057 176.660 176.600 0.006 0.000 1.024 108 K CA 0.229 56.523 56.287 0.011 0.000 1.077 108 K CB 0.613 33.117 32.500 0.007 0.000 0.833 108 K HN 0.040 nan 8.250 nan 0.000 0.517 109 E N 0.963 121.164 120.200 0.003 0.000 3.037 109 E HA 0.192 4.528 4.350 -0.023 0.000 0.220 109 E C -2.337 174.258 176.600 -0.008 0.000 1.142 109 E CA -2.487 53.910 56.400 -0.004 0.000 0.888 109 E CB 1.099 30.792 29.700 -0.011 0.000 1.329 109 E HN -0.142 nan 8.360 nan 0.000 0.409 110 P HA -0.049 nan 4.420 nan 0.000 0.225 110 P C 0.952 178.249 177.300 -0.005 0.000 1.156 110 P CA 0.546 63.647 63.100 0.001 0.000 0.787 110 P CB 0.524 32.234 31.700 0.017 0.000 0.802 111 E N -0.131 120.066 120.200 -0.005 0.000 2.106 111 E HA -0.150 4.186 4.350 -0.023 0.000 0.192 111 E C 1.827 178.415 176.600 -0.019 0.000 0.984 111 E CA 0.655 57.051 56.400 -0.005 0.000 0.806 111 E CB -0.919 28.778 29.700 -0.005 0.000 0.750 111 E HN 0.053 nan 8.360 nan 0.000 0.458 112 L N 0.779 121.983 121.223 -0.031 0.000 2.017 112 L HA -0.156 4.170 4.340 -0.023 0.000 0.208 112 L C 1.647 178.472 176.870 -0.074 0.000 1.073 112 L CA 1.984 56.794 54.840 -0.050 0.000 0.745 112 L CB -0.474 41.556 42.059 -0.048 0.000 0.894 112 L HN 0.174 nan 8.230 nan 0.000 0.432 113 N N -0.633 118.013 118.700 -0.090 0.000 2.104 113 N HA -0.271 4.455 4.740 -0.023 0.000 0.190 113 N C 1.803 177.154 175.510 -0.264 0.000 1.024 113 N CA 1.477 54.410 53.050 -0.196 0.000 0.853 113 N CB -0.198 38.191 38.487 -0.163 0.000 1.008 113 N HN 0.351 nan 8.380 nan 0.000 0.424 114 K N 1.684 122.034 120.400 -0.084 0.000 2.057 114 K HA -0.187 4.119 4.320 -0.023 0.000 0.207 114 K C 2.025 178.675 176.600 0.083 0.000 1.049 114 K CA 1.228 57.541 56.287 0.043 0.000 0.931 114 K CB 0.036 32.580 32.500 0.073 0.000 0.714 114 K HN -0.079 nan 8.250 nan 0.000 0.440 115 K N 1.071 121.486 120.400 0.025 0.000 2.063 115 K HA -0.120 4.186 4.320 -0.023 0.000 0.208 115 K C 1.956 178.591 176.600 0.059 0.000 1.048 115 K CA 1.368 57.672 56.287 0.029 0.000 0.928 115 K CB -0.230 32.253 32.500 -0.028 0.000 0.713 115 K HN 0.157 nan 8.250 nan 0.000 0.442 116 L N -0.419 120.818 121.223 0.023 0.000 2.012 116 L HA -0.192 4.135 4.340 -0.023 0.000 0.210 116 L C 2.392 179.533 176.870 0.453 0.000 1.073 116 L CA 1.741 56.674 54.840 0.155 0.000 0.748 116 L CB -0.623 41.509 42.059 0.122 0.000 0.891 116 L HN 0.213 nan 8.230 nan 0.000 0.431 117 F N 0.324 120.473 119.950 0.331 0.000 2.134 117 F HA -0.250 4.262 4.527 -0.024 0.000 0.299 117 F C 2.482 178.512 175.800 0.383 0.000 1.097 117 F CA 0.595 58.853 58.000 0.430 0.000 1.264 117 F CB -0.249 39.004 39.000 0.421 0.000 1.001 117 F HN 0.199 nan 8.300 nan 0.000 0.479 118 D N 0.307 120.974 120.400 0.445 0.000 2.144 118 D HA -0.159 4.467 4.640 -0.023 0.000 0.199 118 D C 1.659 178.145 176.300 0.311 0.000 0.984 118 D CA 1.222 55.405 54.000 0.305 0.000 0.834 118 D CB -0.571 40.340 40.800 0.186 0.000 0.955 118 D HN 0.243 nan 8.370 nan 0.000 0.465 119 D N 0.341 120.928 120.400 0.312 0.000 2.097 119 D HA -0.112 4.514 4.640 -0.023 0.000 0.195 119 D C 2.170 178.772 176.300 0.503 0.000 0.989 119 D CA 0.365 54.556 54.000 0.317 0.000 0.827 119 D CB -0.411 40.461 40.800 0.119 0.000 0.966 119 D HN 0.031 nan 8.370 nan 0.000 0.456 120 V N 0.698 121.000 119.914 0.646 0.000 2.427 120 V HA -0.175 3.931 4.120 -0.023 0.000 0.248 120 V C 2.267 178.599 176.094 0.397 0.000 1.051 120 V CA 1.053 63.635 62.300 0.469 0.000 1.048 120 V CB -0.227 31.790 31.823 0.323 0.000 0.666 120 V HN 0.134 nan 8.190 nan 0.000 0.456 121 I N 0.204 121.058 120.570 0.473 0.000 2.394 121 I HA -0.179 3.978 4.170 -0.023 0.000 0.251 121 I C 2.599 178.966 176.117 0.416 0.000 1.136 121 I CA 1.339 62.946 61.300 0.511 0.000 1.425 121 I CB -0.524 37.787 38.000 0.519 0.000 1.079 121 I HN 0.355 nan 8.210 nan 0.000 0.425 122 A N 0.808 123.824 122.820 0.327 0.000 1.902 122 A HA -0.149 4.157 4.320 -0.023 0.000 0.217 122 A C 2.272 180.001 177.584 0.241 0.000 1.181 122 A CA 1.352 53.542 52.037 0.255 0.000 0.623 122 A CB -0.772 18.349 19.000 0.202 0.000 0.818 122 A HN 0.378 nan 8.150 nan 0.000 0.443 123 L N -0.706 120.668 121.223 0.252 0.000 2.083 123 L HA -0.160 4.166 4.340 -0.023 0.000 0.209 123 L C 2.458 179.430 176.870 0.170 0.000 1.083 123 L CA 1.130 56.092 54.840 0.204 0.000 0.752 123 L CB -0.501 41.681 42.059 0.206 0.000 0.899 123 L HN 0.367 nan 8.230 nan 0.000 0.433 124 I N -0.014 120.669 120.570 0.187 0.000 2.179 124 I HA -0.301 3.855 4.170 -0.023 0.000 0.242 124 I C 2.341 178.532 176.117 0.124 0.000 1.088 124 I CA 1.360 62.725 61.300 0.109 0.000 1.357 124 I CB -0.338 37.721 38.000 0.099 0.000 1.051 124 I HN 0.329 nan 8.210 nan 0.000 0.409 125 N N 0.574 119.457 118.700 0.305 0.000 2.104 125 N HA -0.177 4.549 4.740 -0.023 0.000 0.190 125 N C 1.893 177.536 175.510 0.223 0.000 1.024 125 N CA 1.768 55.053 53.050 0.391 0.000 0.853 125 N CB -0.051 38.669 38.487 0.388 0.000 1.008 125 N HN 0.110 nan 8.380 nan 0.000 0.424 126 S N -0.405 115.400 115.700 0.175 0.000 2.382 126 S HA -0.047 4.409 4.470 -0.023 0.000 0.228 126 S C 1.949 176.613 174.600 0.107 0.000 1.027 126 S CA 1.001 59.278 58.200 0.129 0.000 0.991 126 S CB -0.508 62.765 63.200 0.123 0.000 0.823 126 S HN 0.596 nan 8.310 nan 0.000 0.469 127 A N 0.737 123.619 122.820 0.102 0.000 1.902 127 A HA 0.413 4.719 4.320 -0.023 0.000 0.217 127 A C 1.225 178.850 177.584 0.069 0.000 1.181 127 A CA 1.465 53.552 52.037 0.082 0.000 0.623 127 A CB -0.665 18.382 19.000 0.079 0.000 0.818 127 A HN 0.759 nan 8.150 nan 0.000 0.443 128 G N -2.861 105.984 108.800 0.076 0.000 2.356 128 G HA2 0.319 4.265 3.960 -0.023 0.000 0.300 128 G HA3 0.319 4.265 3.960 -0.023 0.000 0.300 128 G C -0.267 174.684 174.900 0.084 0.000 1.331 128 G CA -0.010 45.136 45.100 0.075 0.000 0.905 128 G HN -0.103 nan 8.290 nan 0.000 0.587 129 K N -0.357 120.106 120.400 0.105 0.000 2.361 129 K HA 0.177 4.483 4.320 -0.023 0.000 0.196 129 K C 1.044 177.695 176.600 0.085 0.000 1.039 129 K CA 0.731 57.121 56.287 0.172 0.000 1.001 129 K CB 0.057 32.655 32.500 0.162 0.000 0.795 129 K HN 0.462 nan 8.250 nan 0.000 0.495 130 T N 1.935 116.506 114.554 0.029 0.000 2.733 130 T HA 0.338 4.674 4.350 -0.023 0.000 0.294 130 T C -0.231 174.449 174.700 -0.034 0.000 0.956 130 T CA -0.431 61.678 62.100 0.016 0.000 0.987 130 T CB 1.532 70.420 68.868 0.033 0.000 0.920 130 T HN -0.284 nan 8.240 nan 0.000 0.470 131 V N 2.965 122.851 119.914 -0.047 0.000 2.409 131 V HA 0.678 4.784 4.120 -0.023 0.000 0.291 131 V C 0.722 176.799 176.094 -0.028 0.000 1.020 131 V CA -1.011 61.244 62.300 -0.075 0.000 0.848 131 V CB 1.766 33.538 31.823 -0.085 0.000 0.990 131 V HN 0.986 nan 8.190 nan 0.000 0.430 132 G N 5.370 114.121 108.800 -0.083 0.000 2.319 132 G HA2 0.713 4.659 3.960 -0.023 0.000 0.308 132 G HA3 0.713 4.659 3.960 -0.023 0.000 0.308 132 G C -0.605 174.169 174.900 -0.210 0.000 1.117 132 G CA -0.351 44.702 45.100 -0.078 0.000 0.903 132 G HN 0.906 nan 8.290 nan 0.000 0.436 133 I N 0.239 120.717 120.570 -0.152 0.000 2.865 133 I HA 0.676 4.832 4.170 -0.023 0.000 0.302 133 I C -2.817 173.231 176.117 -0.114 0.000 1.140 133 I CA -3.526 57.636 61.300 -0.230 0.000 1.021 133 I CB 3.088 41.008 38.000 -0.133 0.000 1.233 133 I HN 0.145 nan 8.210 nan 0.000 0.427 134 P HA 0.237 nan 4.420 nan 0.000 0.279 134 P C -0.246 177.083 177.300 0.049 0.000 1.318 134 P CA 0.120 63.243 63.100 0.038 0.000 0.819 134 P CB 0.763 32.556 31.700 0.156 0.000 0.927 135 E N 1.889 122.111 120.200 0.037 0.000 2.274 135 E HA -0.147 4.189 4.350 -0.023 0.000 0.194 135 E C 0.864 177.496 176.600 0.053 0.000 0.996 135 E CA 1.034 57.464 56.400 0.049 0.000 0.840 135 E CB 0.072 29.796 29.700 0.040 0.000 0.772 135 E HN 0.351 nan 8.360 nan 0.000 0.491 136 K N 0.668 121.096 120.400 0.048 0.000 2.418 136 K HA 0.021 4.327 4.320 -0.023 0.000 0.195 136 K C -0.146 176.471 176.600 0.027 0.000 1.035 136 K CA 0.279 56.588 56.287 0.037 0.000 1.003 136 K CB 0.209 32.730 32.500 0.033 0.000 0.793 136 K HN -0.016 nan 8.250 nan 0.000 0.494 137 D N 0.418 120.847 120.400 0.050 0.000 2.414 137 D HA 0.077 4.703 4.640 -0.023 0.000 0.242 137 D C -0.534 175.761 176.300 -0.008 0.000 1.129 137 D CA 0.414 54.426 54.000 0.019 0.000 0.885 137 D CB 1.098 41.994 40.800 0.159 0.000 1.198 137 D HN -0.170 nan 8.370 nan 0.000 0.437 138 S N 1.470 117.052 115.700 -0.197 0.000 2.677 138 S HA 0.487 4.943 4.470 -0.023 0.000 0.283 138 S C -1.747 172.648 174.600 -0.342 0.000 1.159 138 S CA -0.636 57.486 58.200 -0.131 0.000 1.001 138 S CB 0.065 63.216 63.200 -0.082 0.000 1.032 138 S HN 0.277 nan 8.310 nan 0.000 0.487 139 Y N 2.039 122.379 120.300 0.068 0.000 2.536 139 Y HA 0.627 5.162 4.550 -0.025 0.000 0.347 139 Y C 0.289 176.242 175.900 0.087 0.000 1.000 139 Y CA -0.844 57.294 58.100 0.064 0.000 1.051 139 Y CB 1.683 40.180 38.460 0.063 0.000 1.259 139 Y HN 0.494 nan 8.280 nan 0.000 0.468 140 Q N 0.413 120.355 119.800 0.236 0.000 2.576 140 Q HA 0.850 5.176 4.340 -0.023 0.000 0.249 140 Q C -0.196 175.916 176.000 0.188 0.000 1.041 140 Q CA -0.251 55.656 55.803 0.175 0.000 0.928 140 Q CB 2.057 30.861 28.738 0.110 0.000 1.302 140 Q HN 0.959 nan 8.270 nan 0.000 0.504 141 G N -0.075 108.819 108.800 0.157 0.000 2.479 141 G HA2 -0.180 3.766 3.960 -0.023 0.000 0.686 141 G HA3 -0.180 3.766 3.960 -0.023 0.000 0.686 141 G C -0.044 174.967 174.900 0.185 0.000 1.295 141 G CA -0.085 45.108 45.100 0.155 0.000 0.922 141 G HN 0.581 nan 8.290 nan 0.000 0.582 142 K N -0.554 119.954 120.400 0.179 0.000 2.032 142 K HA -0.074 4.232 4.320 -0.023 0.000 0.209 142 K C 2.249 179.003 176.600 0.256 0.000 1.048 142 K CA 2.422 58.820 56.287 0.184 0.000 0.927 142 K CB -0.276 32.317 32.500 0.155 0.000 0.712 142 K HN 0.564 nan 8.250 nan 0.000 0.441 143 F N 1.422 121.461 119.950 0.149 0.000 2.091 143 F HA -0.251 4.262 4.527 -0.022 0.000 0.299 143 F C 2.043 177.999 175.800 0.260 0.000 1.103 143 F CA 1.688 59.815 58.000 0.212 0.000 1.228 143 F CB -0.089 39.007 39.000 0.160 0.000 0.984 143 F HN 0.062 nan 8.300 nan 0.000 0.477 144 M N 0.262 120.085 119.600 0.372 0.000 2.159 144 M HA -0.142 4.324 4.480 -0.023 0.000 0.263 144 M C 2.438 178.857 176.300 0.198 0.000 1.063 144 M CA 2.023 57.495 55.300 0.288 0.000 1.110 144 M CB -2.171 30.606 32.600 0.296 0.000 1.374 144 M HN 0.384 nan 8.290 nan 0.000 0.411 145 T N -1.668 112.988 114.554 0.170 0.000 2.788 145 T HA -0.129 4.207 4.350 -0.023 0.000 0.268 145 T C 1.638 176.400 174.700 0.104 0.000 1.044 145 T CA 1.448 63.620 62.100 0.121 0.000 1.139 145 T CB -0.334 68.598 68.868 0.107 0.000 0.867 145 T HN 0.479 nan 8.240 nan 0.000 0.454 146 E N 0.020 120.297 120.200 0.128 0.000 2.031 146 E HA -0.087 4.249 4.350 -0.023 0.000 0.193 146 E C 1.973 178.649 176.600 0.126 0.000 0.994 146 E CA 1.203 57.698 56.400 0.158 0.000 0.800 146 E CB -0.331 29.517 29.700 0.247 0.000 0.752 146 E HN 0.677 nan 8.360 nan 0.000 0.447 147 W N 2.293 123.476 121.300 -0.195 0.000 2.355 147 W HA -0.192 4.454 4.660 -0.023 0.000 0.309 147 W C 1.473 177.880 176.519 -0.187 0.000 1.206 147 W CA 1.597 58.646 57.345 -0.493 0.000 1.284 147 W CB -0.381 28.621 29.460 -0.763 0.000 1.145 147 W HN 0.082 nan 8.180 nan 0.000 0.502 148 N N 0.679 119.295 118.700 -0.141 0.000 2.037 148 N HA -0.228 4.498 4.740 -0.023 0.000 0.196 148 N C -1.054 174.328 175.510 -0.213 0.000 1.034 148 N CA 2.444 55.405 53.050 -0.149 0.000 0.861 148 N CB -1.444 37.067 38.487 0.041 0.000 1.039 148 N HN 0.126 nan 8.380 nan 0.000 0.427 149 P HA -0.029 nan 4.420 nan 0.000 0.219 149 P C 1.395 178.576 177.300 -0.199 0.000 1.150 149 P CA 0.906 63.925 63.100 -0.134 0.000 0.814 149 P CB 0.064 31.724 31.700 -0.068 0.000 0.787 150 V N -0.079 119.673 119.914 -0.270 0.000 2.295 150 V HA -0.192 3.914 4.120 -0.023 0.000 0.246 150 V C 2.485 178.339 176.094 -0.399 0.000 1.049 150 V CA 1.787 63.914 62.300 -0.289 0.000 1.024 150 V CB -1.552 30.121 31.823 -0.250 0.000 0.648 150 V HN 0.209 nan 8.190 nan 0.000 0.447 151 W N 1.216 121.935 121.300 -0.969 0.000 2.355 151 W HA -0.198 4.449 4.660 -0.022 0.000 0.309 151 W C 2.355 178.666 176.519 -0.346 0.000 1.206 151 W CA 1.975 58.841 57.345 -0.798 0.000 1.284 151 W CB -0.013 28.809 29.460 -1.063 0.000 1.145 151 W HN 0.357 nan 8.180 nan 0.000 0.502 152 E N 0.360 120.350 120.200 -0.351 0.000 2.085 152 E HA -0.202 4.134 4.350 -0.023 0.000 0.194 152 E C 2.375 178.769 176.600 -0.342 0.000 0.994 152 E CA 1.537 57.740 56.400 -0.328 0.000 0.801 152 E CB -0.481 29.121 29.700 -0.164 0.000 0.743 152 E HN 0.259 nan 8.360 nan 0.000 0.453 153 A N 1.359 124.005 122.820 -0.289 0.000 1.902 153 A HA -0.101 4.205 4.320 -0.023 0.000 0.217 153 A C 2.382 179.770 177.584 -0.328 0.000 1.181 153 A CA 1.631 53.519 52.037 -0.249 0.000 0.623 153 A CB -0.665 18.228 19.000 -0.179 0.000 0.818 153 A HN 0.298 nan 8.150 nan 0.000 0.443 154 A N -0.476 122.104 122.820 -0.401 0.000 1.877 154 A HA -0.017 4.289 4.320 -0.023 0.000 0.216 154 A C 2.225 179.326 177.584 -0.806 0.000 1.186 154 A CA 1.812 53.544 52.037 -0.508 0.000 0.620 154 A CB -1.039 17.758 19.000 -0.339 0.000 0.822 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 V N 0.287 119.707 119.914 -0.823 0.000 2.332 155 V HA -0.304 3.802 4.120 -0.023 0.000 0.248 155 V C 2.461 178.280 176.094 -0.458 0.000 1.055 155 V CA 2.465 64.380 62.300 -0.642 0.000 1.038 155 V CB -0.666 30.816 31.823 -0.567 0.000 0.651 155 V HN 0.549 nan 8.190 nan 0.000 0.450 156 K N -0.479 119.694 120.400 -0.378 0.000 2.167 156 K HA -0.097 4.209 4.320 -0.023 0.000 0.203 156 K C 2.077 178.523 176.600 -0.256 0.000 1.052 156 K CA 1.244 57.376 56.287 -0.258 0.000 0.956 156 K CB -0.070 32.311 32.500 -0.199 0.000 0.735 156 K HN 0.559 nan 8.250 nan 0.000 0.451 157 E N 0.375 120.388 120.200 -0.311 0.000 2.250 157 E HA -0.009 4.327 4.350 -0.023 0.000 0.192 157 E C 1.058 177.476 176.600 -0.304 0.000 0.986 157 E CA 0.434 56.678 56.400 -0.259 0.000 0.849 157 E CB 0.237 29.803 29.700 -0.223 0.000 0.797 157 E HN 0.207 nan 8.360 nan 0.000 0.482 158 N N 0.833 119.233 118.700 -0.501 0.000 2.236 158 N HA 0.015 4.741 4.740 -0.023 0.000 0.196 158 N C -0.662 174.602 175.510 -0.411 0.000 1.114 158 N CA 0.213 52.925 53.050 -0.565 0.000 0.859 158 N CB 0.696 38.513 38.487 -1.118 0.000 0.982 158 N HN 0.074 nan 8.380 nan 0.000 0.493 159 E N 0.124 120.141 120.200 -0.305 0.000 2.297 159 E HA -0.205 4.131 4.350 -0.023 0.000 0.228 159 E C -0.946 175.671 176.600 0.028 0.000 1.213 159 E CA 0.250 56.578 56.400 -0.121 0.000 0.712 159 E CB -1.715 27.950 29.700 -0.058 0.000 1.202 159 E HN 0.397 nan 8.360 nan 0.000 0.376 160 F N 0.768 120.658 119.950 -0.100 0.000 2.529 160 F HA 0.025 4.538 4.527 -0.023 0.000 0.365 160 F C 1.548 177.324 175.800 -0.041 0.000 1.102 160 F CA -0.329 57.629 58.000 -0.069 0.000 1.271 160 F CB 0.461 39.379 39.000 -0.137 0.000 1.120 160 F HN 0.090 nan 8.300 nan 0.000 0.579 161 N N 3.696 122.512 118.700 0.193 0.000 2.500 161 N HA 0.254 4.980 4.740 -0.023 0.000 0.236 161 N C -1.393 174.179 175.510 0.103 0.000 1.022 161 N CA -0.393 52.723 53.050 0.109 0.000 0.935 161 N CB 0.870 39.402 38.487 0.076 0.000 1.147 161 N HN 0.259 nan 8.380 nan 0.000 0.512 162 V N 6.096 126.080 119.914 0.117 0.000 2.406 162 V HA 0.345 4.451 4.120 -0.023 0.000 0.272 162 V C 0.543 176.691 176.094 0.089 0.000 1.043 162 V CA -0.539 61.844 62.300 0.138 0.000 0.915 162 V CB 0.564 32.522 31.823 0.225 0.000 0.988 162 V HN 0.523 nan 8.190 nan 0.000 0.466 163 I N 0.611 121.220 120.570 0.064 0.000 2.785 163 I HA 0.717 4.873 4.170 -0.023 0.000 0.302 163 I C -0.485 175.647 176.117 0.024 0.000 1.069 163 I CA -0.923 60.402 61.300 0.040 0.000 1.045 163 I CB 2.112 40.133 38.000 0.036 0.000 1.236 163 I HN 0.404 nan 8.210 nan 0.000 0.429 164 D N 3.508 123.913 120.400 0.009 0.000 2.382 164 D HA 0.285 4.911 4.640 -0.023 0.000 0.245 164 D C 0.543 176.825 176.300 -0.029 0.000 1.120 164 D CA -0.059 53.934 54.000 -0.011 0.000 0.890 164 D CB 1.019 41.807 40.800 -0.021 0.000 1.201 164 D HN 0.649 nan 8.370 nan 0.000 0.433 165 I N -0.488 120.052 120.570 -0.050 0.000 4.050 165 I HA 0.184 4.340 4.170 -0.023 0.000 0.327 165 I C 1.009 176.984 176.117 -0.236 0.000 1.473 165 I CA -0.482 60.753 61.300 -0.107 0.000 1.124 165 I CB 0.434 38.465 38.000 0.052 0.000 1.129 165 I HN 0.058 nan 8.210 nan 0.000 0.428 166 S N 1.864 117.480 115.700 -0.141 0.000 2.370 166 S HA -0.175 4.281 4.470 -0.023 0.000 0.226 166 S C 1.833 176.297 174.600 -0.228 0.000 1.033 166 S CA 1.969 60.096 58.200 -0.121 0.000 1.011 166 S CB -0.362 62.821 63.200 -0.029 0.000 0.852 166 S HN 0.579 nan 8.310 nan 0.000 0.457 167 L N 2.225 123.301 121.223 -0.245 0.000 2.046 167 L HA 0.055 4.381 4.340 -0.023 0.000 0.208 167 L C 2.281 178.879 176.870 -0.453 0.000 1.077 167 L CA 2.072 56.758 54.840 -0.256 0.000 0.747 167 L CB -1.430 40.502 42.059 -0.212 0.000 0.896 167 L HN 0.287 nan 8.230 nan 0.000 0.432 168 G N -0.248 108.078 108.800 -0.791 0.000 2.446 168 G HA2 -0.256 3.690 3.960 -0.023 0.000 0.217 168 G HA3 -0.256 3.690 3.960 -0.023 0.000 0.217 168 G C 1.609 175.749 174.900 -1.268 0.000 1.168 168 G CA 1.181 45.329 45.100 -1.586 0.000 0.771 168 G HN 0.449 nan 8.290 nan 0.000 0.551 169 L N 0.606 121.227 121.223 -1.003 0.000 2.012 169 L HA -0.122 4.204 4.340 -0.023 0.000 0.210 169 L C 3.109 179.133 176.870 -1.410 0.000 1.073 169 L CA 1.387 55.570 54.840 -1.094 0.000 0.748 169 L CB -0.588 40.882 42.059 -0.983 0.000 0.891 169 L HN 0.369 nan 8.230 nan 0.000 0.431 170 S N -0.016 115.220 115.700 -0.773 0.000 2.374 170 S HA -0.230 4.226 4.470 -0.023 0.000 0.227 170 S C 2.002 176.399 174.600 -0.338 0.000 1.037 170 S CA 1.612 59.572 58.200 -0.400 0.000 1.024 170 S CB -0.050 63.096 63.200 -0.089 0.000 0.861 170 S HN 0.361 nan 8.310 nan 0.000 0.456 171 K N 0.166 120.375 120.400 -0.318 0.000 2.103 171 K HA 0.026 4.332 4.320 -0.023 0.000 0.204 171 K C 2.080 178.594 176.600 -0.143 0.000 1.052 171 K CA 1.228 57.424 56.287 -0.151 0.000 0.945 171 K CB -0.353 32.085 32.500 -0.104 0.000 0.722 171 K HN 0.236 nan 8.250 nan 0.000 0.443 172 V N 0.959 120.710 119.914 -0.272 0.000 2.287 172 V HA -0.209 3.898 4.120 -0.023 0.000 0.248 172 V C 1.644 177.653 176.094 -0.142 0.000 1.053 172 V CA 1.901 64.106 62.300 -0.158 0.000 1.027 172 V CB -0.444 31.289 31.823 -0.149 0.000 0.646 172 V HN 0.586 nan 8.190 nan 0.000 0.447 173 W N -0.100 120.990 121.300 -0.350 0.000 3.102 173 W HA 0.386 5.034 4.660 -0.020 0.000 0.401 173 W C 1.442 177.843 176.519 -0.197 0.000 1.070 173 W CA -0.671 56.381 57.345 -0.487 0.000 1.921 173 W CB -0.949 27.727 29.460 -1.306 0.000 1.118 173 W HN 0.308 nan 8.180 nan 0.000 0.647 174 E N 1.257 121.556 120.200 0.166 0.000 2.031 174 E HA -0.123 4.213 4.350 -0.023 0.000 0.193 174 E C 0.097 176.744 176.600 0.078 0.000 0.994 174 E CA 1.229 57.706 56.400 0.128 0.000 0.800 174 E CB -0.003 29.761 29.700 0.106 0.000 0.752 174 E HN 0.021 nan 8.360 nan 0.000 0.447 175 V N 3.204 123.180 119.914 0.104 0.000 2.508 175 V HA 0.032 4.138 4.120 -0.023 0.000 0.281 175 V C 0.131 176.295 176.094 0.117 0.000 1.041 175 V CA 0.032 62.382 62.300 0.084 0.000 1.016 175 V CB 1.196 33.075 31.823 0.094 0.000 0.984 175 V HN 0.139 nan 8.190 nan 0.000 0.478 176 K N 4.248 124.686 120.400 0.063 0.000 2.297 176 K HA 0.240 4.546 4.320 -0.023 0.000 0.286 176 K C -0.066 176.564 176.600 0.050 0.000 1.053 176 K CA -0.420 55.909 56.287 0.069 0.000 0.940 176 K CB 1.071 33.574 32.500 0.004 0.000 1.019 176 K HN 0.914 nan 8.250 nan 0.000 0.475 177 D N 0.301 120.743 120.400 0.070 0.000 2.384 177 D HA -0.044 4.582 4.640 -0.023 0.000 0.244 177 D C 1.320 177.593 176.300 -0.046 0.000 1.251 177 D CA -0.527 53.491 54.000 0.030 0.000 0.961 177 D CB 0.444 41.277 40.800 0.055 0.000 1.116 177 D HN 0.160 nan 8.370 nan 0.000 0.484 178 V N -1.470 118.410 119.914 -0.056 0.000 2.469 178 V HA -0.232 3.874 4.120 -0.023 0.000 0.251 178 V C 1.623 177.596 176.094 -0.202 0.000 1.064 178 V CA 1.627 63.867 62.300 -0.100 0.000 1.066 178 V CB -0.931 30.850 31.823 -0.069 0.000 0.667 178 V HN 0.456 nan 8.190 nan 0.000 0.461 179 N N 0.854 119.410 118.700 -0.239 0.000 2.142 179 N HA -0.125 4.601 4.740 -0.023 0.000 0.186 179 N C 1.915 177.015 175.510 -0.683 0.000 1.023 179 N CA 1.920 54.669 53.050 -0.500 0.000 0.852 179 N CB -0.310 37.920 38.487 -0.429 0.000 0.998 179 N HN 0.688 nan 8.380 nan 0.000 0.424 180 E N 1.046 121.019 120.200 -0.377 0.000 2.077 180 E HA -0.172 4.164 4.350 -0.023 0.000 0.193 180 E C 1.937 178.292 176.600 -0.409 0.000 0.989 180 E CA 0.839 56.962 56.400 -0.462 0.000 0.800 180 E CB -0.095 29.465 29.700 -0.233 0.000 0.746 180 E HN 0.453 nan 8.360 nan 0.000 0.452 181 Q N 0.244 119.889 119.800 -0.259 0.000 2.096 181 Q HA -0.178 4.148 4.340 -0.023 0.000 0.204 181 Q C 2.269 178.151 176.000 -0.198 0.000 0.982 181 Q CA 1.364 57.062 55.803 -0.176 0.000 0.850 181 Q CB -0.199 28.466 28.738 -0.121 0.000 0.901 181 Q HN 0.245 nan 8.270 nan 0.000 0.422 182 A N 0.537 123.167 122.820 -0.316 0.000 1.877 182 A HA -0.172 4.134 4.320 -0.023 0.000 0.216 182 A C 1.840 179.271 177.584 -0.255 0.000 1.186 182 A CA 1.237 53.078 52.037 -0.327 0.000 0.620 182 A CB -0.960 17.764 19.000 -0.461 0.000 0.822 182 A HN 0.360 nan 8.150 nan 0.000 0.443 183 F N -0.079 119.759 119.950 -0.187 0.000 2.134 183 F HA -0.162 4.352 4.527 -0.021 0.000 0.299 183 F C 2.162 177.974 175.800 0.020 0.000 1.097 183 F CA 0.947 58.906 58.000 -0.068 0.000 1.264 183 F CB -0.404 38.456 39.000 -0.232 0.000 1.001 183 F HN 0.109 nan 8.300 nan 0.000 0.479 184 L N -0.010 121.271 121.223 0.098 0.000 2.079 184 L HA -0.261 4.065 4.340 -0.023 0.000 0.210 184 L C 2.722 179.652 176.870 0.101 0.000 1.081 184 L CA 1.656 56.573 54.840 0.128 0.000 0.752 184 L CB -0.808 41.287 42.059 0.059 0.000 0.896 184 L HN 0.251 nan 8.230 nan 0.000 0.433 185 S N -0.987 114.736 115.700 0.038 0.000 2.402 185 S HA -0.116 4.340 4.470 -0.023 0.000 0.229 185 S C 1.889 176.506 174.600 0.029 0.000 1.021 185 S CA 1.098 59.313 58.200 0.025 0.000 0.974 185 S CB -0.587 62.602 63.200 -0.019 0.000 0.800 185 S HN 0.169 nan 8.310 nan 0.000 0.484 186 V N 1.635 121.568 119.914 0.032 0.000 2.307 186 V HA -0.113 3.993 4.120 -0.023 0.000 0.245 186 V C 2.996 179.118 176.094 0.046 0.000 1.045 186 V CA 1.896 64.178 62.300 -0.030 0.000 1.024 186 V CB -1.325 30.412 31.823 -0.143 0.000 0.651 186 V HN 0.660 nan 8.190 nan 0.000 0.449 187 S N -0.052 115.754 115.700 0.177 0.000 2.359 187 S HA -0.251 4.205 4.470 -0.023 0.000 0.223 187 S C 2.263 176.948 174.600 0.143 0.000 1.039 187 S CA 2.349 60.672 58.200 0.206 0.000 1.042 187 S CB -0.389 62.964 63.200 0.255 0.000 0.915 187 S HN 0.618 nan 8.310 nan 0.000 0.439 188 S N 0.953 116.734 115.700 0.136 0.000 2.368 188 S HA -0.096 4.360 4.470 -0.023 0.000 0.225 188 S C 1.867 176.542 174.600 0.125 0.000 1.030 188 S CA 1.629 59.911 58.200 0.136 0.000 0.999 188 S CB -0.421 62.858 63.200 0.131 0.000 0.844 188 S HN 0.517 nan 8.310 nan 0.000 0.459 189 K N 1.702 122.154 120.400 0.086 0.000 2.097 189 K HA -0.004 4.302 4.320 -0.023 0.000 0.206 189 K C 2.012 178.662 176.600 0.084 0.000 1.049 189 K CA 1.547 57.872 56.287 0.064 0.000 0.933 189 K CB -1.135 31.363 32.500 -0.004 0.000 0.717 189 K HN 0.273 nan 8.250 nan 0.000 0.442 190 G N -0.274 108.583 108.800 0.095 0.000 2.459 190 G HA2 -0.266 3.681 3.960 -0.023 0.000 0.217 190 G HA3 -0.266 3.681 3.960 -0.023 0.000 0.217 190 G C 1.598 176.660 174.900 0.270 0.000 1.183 190 G CA 1.264 46.470 45.100 0.176 0.000 0.776 190 G HN 0.393 nan 8.290 nan 0.000 0.552 191 S N 0.979 116.791 115.700 0.188 0.000 2.370 191 S HA -0.136 4.320 4.470 -0.023 0.000 0.226 191 S C 2.005 176.741 174.600 0.227 0.000 1.033 191 S CA 1.498 59.825 58.200 0.212 0.000 1.011 191 S CB -0.347 62.962 63.200 0.182 0.000 0.852 191 S HN 0.369 nan 8.310 nan 0.000 0.457 192 D N 1.184 121.699 120.400 0.191 0.000 2.123 192 D HA -0.071 4.555 4.640 -0.023 0.000 0.196 192 D C 1.966 178.342 176.300 0.126 0.000 0.992 192 D CA 1.074 55.182 54.000 0.179 0.000 0.833 192 D CB -0.164 40.763 40.800 0.212 0.000 0.954 192 D HN 0.399 nan 8.370 nan 0.000 0.455 193 K N -0.468 120.017 120.400 0.142 0.000 2.103 193 K HA -0.047 4.259 4.320 -0.023 0.000 0.204 193 K C 2.199 178.860 176.600 0.102 0.000 1.052 193 K CA 0.484 56.816 56.287 0.075 0.000 0.945 193 K CB -0.207 32.265 32.500 -0.046 0.000 0.722 193 K HN 0.152 nan 8.250 nan 0.000 0.443 194 F N 0.979 121.039 119.950 0.182 0.000 2.186 194 F HA -0.166 4.348 4.527 -0.021 0.000 0.299 194 F C 2.547 178.401 175.800 0.091 0.000 1.090 194 F CA 0.933 59.067 58.000 0.224 0.000 1.307 194 F CB -0.256 38.931 39.000 0.311 0.000 1.019 194 F HN -0.035 nan 8.300 nan 0.000 0.489 195 M N 0.789 120.483 119.600 0.156 0.000 2.108 195 M HA -0.227 4.239 4.480 -0.023 0.000 0.261 195 M C 1.753 177.862 176.300 -0.318 0.000 1.066 195 M CA 1.839 57.083 55.300 -0.093 0.000 1.107 195 M CB -0.737 31.718 32.600 -0.242 0.000 1.356 195 M HN 0.125 nan 8.290 nan 0.000 0.406 196 D N -0.687 119.490 120.400 -0.372 0.000 2.104 196 D HA -0.206 4.420 4.640 -0.023 0.000 0.194 196 D C 1.913 178.210 176.300 -0.006 0.000 0.994 196 D CA 1.548 55.470 54.000 -0.130 0.000 0.830 196 D CB -0.220 40.662 40.800 0.136 0.000 0.959 196 D HN 0.364 nan 8.370 nan 0.000 0.452 197 L N 0.333 121.565 121.223 0.015 0.000 2.012 197 L HA -0.089 4.238 4.340 -0.023 0.000 0.210 197 L C 2.291 179.128 176.870 -0.055 0.000 1.073 197 L CA 1.571 56.399 54.840 -0.021 0.000 0.748 197 L CB -0.859 41.141 42.059 -0.099 0.000 0.891 197 L HN 0.308 nan 8.230 nan 0.000 0.431 198 L N -1.369 119.840 121.223 -0.023 0.000 1.990 198 L HA -0.277 4.049 4.340 -0.023 0.000 0.213 198 L C 2.695 179.470 176.870 -0.158 0.000 1.072 198 L CA 1.993 56.807 54.840 -0.042 0.000 0.755 198 L CB -0.485 41.599 42.059 0.042 0.000 0.889 198 L HN 0.512 nan 8.230 nan 0.000 0.432 199 S N -0.218 115.349 115.700 -0.222 0.000 2.368 199 S HA -0.196 4.260 4.470 -0.023 0.000 0.225 199 S C 1.783 176.174 174.600 -0.348 0.000 1.030 199 S CA 1.656 59.561 58.200 -0.493 0.000 0.999 199 S CB -0.389 62.585 63.200 -0.376 0.000 0.844 199 S HN 0.565 nan 8.310 nan 0.000 0.459 200 N N 1.481 120.083 118.700 -0.163 0.000 2.084 200 N HA -0.057 4.669 4.740 -0.023 0.000 0.190 200 N C 1.743 177.164 175.510 -0.149 0.000 1.030 200 N CA 1.318 54.294 53.050 -0.124 0.000 0.849 200 N CB -0.566 37.898 38.487 -0.040 0.000 1.012 200 N HN 0.476 nan 8.380 nan 0.000 0.423 201 E N 0.598 120.715 120.200 -0.139 0.000 2.106 201 E HA -0.118 4.218 4.350 -0.023 0.000 0.192 201 E C 1.889 178.398 176.600 -0.152 0.000 0.984 201 E CA 0.363 56.687 56.400 -0.126 0.000 0.806 201 E CB -0.254 29.380 29.700 -0.109 0.000 0.750 201 E HN 0.338 nan 8.360 nan 0.000 0.458 202 M N 0.785 120.263 119.600 -0.204 0.000 2.086 202 M HA -0.133 4.333 4.480 -0.023 0.000 0.261 202 M C 2.179 178.323 176.300 -0.259 0.000 1.067 202 M CA 1.172 56.336 55.300 -0.227 0.000 1.116 202 M CB -0.309 32.123 32.600 -0.281 0.000 1.348 202 M HN -0.064 nan 8.290 nan 0.000 0.407 203 V N 0.434 120.143 119.914 -0.342 0.000 2.295 203 V HA -0.288 3.818 4.120 -0.023 0.000 0.246 203 V C 2.565 178.599 176.094 -0.101 0.000 1.049 203 V CA 2.197 64.333 62.300 -0.273 0.000 1.024 203 V CB -0.993 30.551 31.823 -0.464 0.000 0.648 203 V HN 0.530 nan 8.190 nan 0.000 0.447 204 R N 0.135 120.569 120.500 -0.109 0.000 2.091 204 R HA -0.204 4.122 4.340 -0.023 0.000 0.238 204 R C 2.301 178.545 176.300 -0.093 0.000 1.136 204 R CA 1.754 57.813 56.100 -0.068 0.000 0.959 204 R CB -0.460 29.801 30.300 -0.065 0.000 0.856 204 R HN 0.506 nan 8.270 nan 0.000 0.437 205 A N 0.074 122.819 122.820 -0.126 0.000 1.902 205 A HA -0.116 4.190 4.320 -0.023 0.000 0.217 205 A C 2.247 179.720 177.584 -0.185 0.000 1.181 205 A CA 1.698 53.654 52.037 -0.134 0.000 0.623 205 A CB -0.500 18.424 19.000 -0.127 0.000 0.818 205 A HN 0.233 nan 8.150 nan 0.000 0.443 206 V N 0.372 120.125 119.914 -0.269 0.000 2.307 206 V HA -0.229 3.877 4.120 -0.023 0.000 0.245 206 V C 2.362 178.168 176.094 -0.480 0.000 1.045 206 V CA 2.379 64.400 62.300 -0.465 0.000 1.024 206 V CB -0.850 30.528 31.823 -0.742 0.000 0.651 206 V HN 0.674 nan 8.190 nan 0.000 0.449 207 D N 0.326 120.549 120.400 -0.296 0.000 2.117 207 D HA -0.187 4.439 4.640 -0.023 0.000 0.197 207 D C 1.988 178.258 176.300 -0.049 0.000 0.987 207 D CA 1.378 55.360 54.000 -0.031 0.000 0.829 207 D CB -0.055 40.863 40.800 0.197 0.000 0.961 207 D HN 0.548 nan 8.370 nan 0.000 0.460 208 E N -0.180 119.978 120.200 -0.070 0.000 2.465 208 E HA 0.045 4.381 4.350 -0.023 0.000 0.191 208 E C -0.308 176.248 176.600 -0.073 0.000 1.053 208 E CA 0.035 56.403 56.400 -0.053 0.000 0.869 208 E CB 0.217 29.891 29.700 -0.044 0.000 0.977 208 E HN 0.361 nan 8.360 nan 0.000 0.483 209 E N 0.698 120.831 120.200 -0.111 0.000 2.476 209 E HA -0.220 4.116 4.350 -0.023 0.000 0.251 209 E C -0.426 176.120 176.600 -0.090 0.000 1.130 209 E CA 0.035 56.368 56.400 -0.111 0.000 0.736 209 E CB -1.609 28.040 29.700 -0.085 0.000 1.298 209 E HN 0.364 nan 8.360 nan 0.000 0.400 210 L N 0.687 121.855 121.223 -0.092 0.000 2.485 210 L HA 0.055 4.381 4.340 -0.023 0.000 0.275 210 L C 1.033 177.863 176.870 -0.067 0.000 1.207 210 L CA 0.622 55.418 54.840 -0.073 0.000 0.855 210 L CB 0.250 42.264 42.059 -0.074 0.000 1.114 210 L HN 0.087 nan 8.230 nan 0.000 0.485 211 K N 5.084 125.452 120.400 -0.052 0.000 2.273 211 K HA 0.522 4.828 4.320 -0.023 0.000 0.287 211 K C -1.023 175.551 176.600 -0.043 0.000 1.089 211 K CA -0.221 56.039 56.287 -0.045 0.000 0.909 211 K CB 0.465 32.943 32.500 -0.035 0.000 1.123 211 K HN 0.535 nan 8.250 nan 0.000 0.473 212 I N 3.184 123.727 120.570 -0.044 0.000 2.753 212 I HA 0.130 4.286 4.170 -0.023 0.000 0.291 212 I C -0.533 175.561 176.117 -0.038 0.000 1.425 212 I CA -0.367 60.906 61.300 -0.044 0.000 1.039 212 I CB 2.235 40.203 38.000 -0.053 0.000 1.349 212 I HN 0.738 nan 8.210 nan 0.000 0.430 213 T N 1.561 116.094 114.554 -0.035 0.000 2.847 213 T HA 0.349 4.685 4.350 -0.023 0.000 0.279 213 T C 0.873 175.554 174.700 -0.031 0.000 0.984 213 T CA -0.258 61.824 62.100 -0.029 0.000 0.988 213 T CB 1.011 69.861 68.868 -0.030 0.000 1.040 213 T HN 0.707 nan 8.240 nan 0.000 0.528 214 N N 0.618 119.303 118.700 -0.025 0.000 2.061 214 N HA -0.142 4.584 4.740 -0.023 0.000 0.193 214 N C 2.212 177.703 175.510 -0.032 0.000 1.030 214 N CA 1.395 54.432 53.050 -0.021 0.000 0.856 214 N CB -0.417 38.060 38.487 -0.017 0.000 1.023 214 N HN 0.769 nan 8.380 nan 0.000 0.424 215 A N 0.994 123.792 122.820 -0.038 0.000 1.898 215 A HA -0.144 4.162 4.320 -0.023 0.000 0.216 215 A C 2.117 179.666 177.584 -0.058 0.000 1.181 215 A CA 1.466 53.473 52.037 -0.049 0.000 0.620 215 A CB -0.401 18.571 19.000 -0.045 0.000 0.819 215 A HN 0.128 nan 8.150 nan 0.000 0.442 216 K N -0.438 119.932 120.400 -0.050 0.000 2.057 216 K HA -0.070 4.236 4.320 -0.023 0.000 0.206 216 K C 1.725 178.289 176.600 -0.059 0.000 1.050 216 K CA 1.350 57.605 56.287 -0.053 0.000 0.935 216 K CB -0.505 31.968 32.500 -0.045 0.000 0.715 216 K HN 0.313 nan 8.250 nan 0.000 0.439 217 L N 0.703 121.892 121.223 -0.056 0.000 2.027 217 L HA -0.118 4.208 4.340 -0.023 0.000 0.206 217 L C 2.114 178.942 176.870 -0.069 0.000 1.074 217 L CA 2.365 57.169 54.840 -0.060 0.000 0.745 217 L CB -1.056 40.971 42.059 -0.054 0.000 0.898 217 L HN 0.411 nan 8.230 nan 0.000 0.433 218 S N -1.567 114.089 115.700 -0.074 0.000 2.382 218 S HA -0.185 4.271 4.470 -0.023 0.000 0.228 218 S C 1.725 176.230 174.600 -0.158 0.000 1.027 218 S CA 1.153 59.287 58.200 -0.109 0.000 0.991 218 S CB -0.783 62.354 63.200 -0.105 0.000 0.823 218 S HN 0.505 nan 8.310 nan 0.000 0.469 219 D N 1.755 122.077 120.400 -0.130 0.000 2.144 219 D HA -0.056 4.570 4.640 -0.023 0.000 0.199 219 D C 1.876 178.116 176.300 -0.099 0.000 0.984 219 D CA 1.167 55.089 54.000 -0.130 0.000 0.834 219 D CB -0.349 40.395 40.800 -0.093 0.000 0.955 219 D HN 0.541 nan 8.370 nan 0.000 0.465 220 K N 0.240 120.593 120.400 -0.077 0.000 2.032 220 K HA -0.145 4.161 4.320 -0.023 0.000 0.209 220 K C 1.930 178.505 176.600 -0.042 0.000 1.048 220 K CA 0.877 57.128 56.287 -0.059 0.000 0.927 220 K CB 0.040 32.502 32.500 -0.064 0.000 0.712 220 K HN -0.006 nan 8.250 nan 0.000 0.441 221 I N 1.545 122.091 120.570 -0.040 0.000 2.252 221 I HA -0.212 3.944 4.170 -0.023 0.000 0.245 221 I C 2.338 178.545 176.117 0.150 0.000 1.102 221 I CA 1.386 62.718 61.300 0.053 0.000 1.385 221 I CB -1.240 36.789 38.000 0.048 0.000 1.064 221 I HN 0.360 nan 8.210 nan 0.000 0.414 222 E N 1.033 121.160 120.200 -0.122 0.000 2.058 222 E HA -0.255 4.081 4.350 -0.023 0.000 0.194 222 E C 1.762 178.463 176.600 0.168 0.000 0.997 222 E CA 1.425 57.663 56.400 -0.270 0.000 0.801 222 E CB 0.066 29.436 29.700 -0.549 0.000 0.746 222 E HN 0.409 nan 8.360 nan 0.000 0.450 223 N N 0.596 119.342 118.700 0.076 0.000 2.381 223 N HA -0.101 4.625 4.740 -0.023 0.000 0.182 223 N C 1.286 176.888 175.510 0.152 0.000 1.025 223 N CA 0.581 53.691 53.050 0.100 0.000 0.888 223 N CB -0.014 38.488 38.487 0.025 0.000 0.965 223 N HN 0.086 nan 8.380 nan 0.000 0.438 224 K N 0.928 121.443 120.400 0.192 0.000 2.362 224 K HA 0.011 4.317 4.320 -0.023 0.000 0.200 224 K C 1.773 178.608 176.600 0.392 0.000 1.046 224 K CA 0.111 56.483 56.287 0.142 0.000 0.952 224 K CB -0.251 32.130 32.500 -0.197 0.000 0.753 224 K HN 0.307 nan 8.250 nan 0.000 0.466 225 I N 1.385 122.273 120.570 0.530 0.000 2.700 225 I HA -0.239 3.917 4.170 -0.023 0.000 0.261 225 I C 0.566 176.806 176.117 0.205 0.000 1.219 225 I CA 1.294 62.833 61.300 0.399 0.000 1.463 225 I CB 0.176 38.230 38.000 0.090 0.000 1.092 225 I HN 0.042 nan 8.210 nan 0.000 0.452 226 D N -0.100 120.399 120.400 0.164 0.000 2.360 226 D HA -0.008 4.618 4.640 -0.023 0.000 0.210 226 D C 0.275 176.606 176.300 0.050 0.000 1.047 226 D CA 0.272 54.319 54.000 0.079 0.000 0.854 226 D CB -0.117 40.723 40.800 0.067 0.000 0.936 226 D HN 0.239 nan 8.370 nan 0.000 0.514 227 D N 1.124 121.575 120.400 0.085 0.000 2.402 227 D HA 0.003 4.629 4.640 -0.023 0.000 0.235 227 D C 1.421 177.742 176.300 0.035 0.000 1.226 227 D CA -0.182 53.856 54.000 0.063 0.000 0.918 227 D CB 1.027 41.875 40.800 0.080 0.000 1.043 227 D HN -0.246 nan 8.370 nan 0.000 0.506 228 V N 4.236 124.124 119.914 -0.042 0.000 2.568 228 V HA -0.273 3.833 4.120 -0.023 0.000 0.253 228 V C 2.376 178.409 176.094 -0.101 0.000 1.072 228 V CA 1.814 64.025 62.300 -0.149 0.000 1.084 228 V CB -0.549 31.204 31.823 -0.118 0.000 0.676 228 V HN 0.476 nan 8.190 nan 0.000 0.469 229 K N 0.728 121.124 120.400 -0.007 0.000 2.026 229 K HA -0.217 4.089 4.320 -0.023 0.000 0.208 229 K C 1.960 178.594 176.600 0.055 0.000 1.048 229 K CA 1.996 58.300 56.287 0.029 0.000 0.929 229 K CB -0.736 31.794 32.500 0.050 0.000 0.713 229 K HN 0.391 nan 8.250 nan 0.000 0.439 230 F N 0.761 120.666 119.950 -0.076 0.000 2.146 230 F HA -0.074 4.441 4.527 -0.019 0.000 0.298 230 F C 1.646 177.388 175.800 -0.096 0.000 1.096 230 F CA 1.301 59.244 58.000 -0.095 0.000 1.275 230 F CB -0.031 38.902 39.000 -0.111 0.000 1.008 230 F HN -0.016 nan 8.300 nan 0.000 0.480 231 L N 0.335 121.494 121.223 -0.107 0.000 2.013 231 L HA -0.298 4.028 4.340 -0.023 0.000 0.212 231 L C 2.465 179.306 176.870 -0.050 0.000 1.073 231 L CA 1.652 56.359 54.840 -0.221 0.000 0.753 231 L CB -0.847 40.819 42.059 -0.654 0.000 0.890 231 L HN 0.070 nan 8.230 nan 0.000 0.432 232 K N -0.227 120.149 120.400 -0.040 0.000 2.044 232 K HA -0.270 4.037 4.320 -0.023 0.000 0.210 232 K C 2.181 178.807 176.600 0.042 0.000 1.049 232 K CA 1.752 58.135 56.287 0.160 0.000 0.927 232 K CB -0.261 32.297 32.500 0.097 0.000 0.713 232 K HN 0.415 nan 8.250 nan 0.000 0.443 233 Q N 0.467 120.209 119.800 -0.097 0.000 2.152 233 Q HA -0.163 4.163 4.340 -0.023 0.000 0.206 233 Q C 2.205 178.059 176.000 -0.242 0.000 0.985 233 Q CA 1.263 56.957 55.803 -0.181 0.000 0.863 233 Q CB -0.136 28.431 28.738 -0.284 0.000 0.904 233 Q HN 0.352 nan 8.270 nan 0.000 0.422 234 L N -0.225 120.811 121.223 -0.311 0.000 2.141 234 L HA -0.145 4.181 4.340 -0.023 0.000 0.209 234 L C 2.454 179.200 176.870 -0.207 0.000 1.094 234 L CA 0.522 55.192 54.840 -0.283 0.000 0.763 234 L CB -0.252 41.668 42.059 -0.231 0.000 0.908 234 L HN 0.098 nan 8.230 nan 0.000 0.437 235 S N 0.053 115.703 115.700 -0.083 0.000 2.365 235 S HA -0.125 4.331 4.470 -0.023 0.000 0.225 235 S C -0.382 174.011 174.600 -0.346 0.000 1.039 235 S CA 1.652 59.733 58.200 -0.198 0.000 1.033 235 S CB -1.021 62.228 63.200 0.083 0.000 0.887 235 S HN 0.275 nan 8.310 nan 0.000 0.447 236 P HA -0.088 nan 4.420 nan 0.000 0.214 236 P C 0.745 177.914 177.300 -0.217 0.000 1.163 236 P CA 1.266 64.261 63.100 -0.175 0.000 0.889 236 P CB -0.108 31.526 31.700 -0.110 0.000 0.790 237 D N -1.377 118.895 120.400 -0.214 0.000 2.117 237 D HA -0.084 4.542 4.640 -0.023 0.000 0.198 237 D C 1.874 178.014 176.300 -0.266 0.000 0.982 237 D CA 0.977 54.863 54.000 -0.191 0.000 0.828 237 D CB -0.767 39.949 40.800 -0.139 0.000 0.967 237 D HN 0.035 nan 8.370 nan 0.000 0.464 238 L N 0.905 121.872 121.223 -0.427 0.000 2.072 238 L HA -0.104 4.222 4.340 -0.023 0.000 0.205 238 L C 2.470 178.933 176.870 -0.678 0.000 1.079 238 L CA 1.232 55.715 54.840 -0.596 0.000 0.752 238 L CB -0.874 40.693 42.059 -0.820 0.000 0.906 238 L HN 0.031 nan 8.230 nan 0.000 0.436 239 S N -0.724 114.503 115.700 -0.788 0.000 2.402 239 S HA -0.126 4.330 4.470 -0.023 0.000 0.229 239 S C 2.106 176.588 174.600 -0.197 0.000 1.021 239 S CA 0.732 58.677 58.200 -0.425 0.000 0.974 239 S CB -0.717 62.323 63.200 -0.267 0.000 0.800 239 S HN 0.305 nan 8.310 nan 0.000 0.484 240 A N 1.357 124.059 122.820 -0.197 0.000 2.070 240 A HA 0.253 4.559 4.320 -0.023 0.000 0.220 240 A C 2.069 179.593 177.584 -0.100 0.000 1.159 240 A CA 0.941 52.907 52.037 -0.118 0.000 0.656 240 A CB -0.611 18.326 19.000 -0.105 0.000 0.800 240 A HN 0.576 nan 8.150 nan 0.000 0.453 241 L N -0.899 120.247 121.223 -0.128 0.000 2.585 241 L HA 0.086 4.412 4.340 -0.023 0.000 0.226 241 L C 0.370 177.181 176.870 -0.097 0.000 1.113 241 L CA -0.631 54.147 54.840 -0.104 0.000 0.876 241 L CB -0.106 41.890 42.059 -0.104 0.000 1.072 241 L HN 0.250 nan 8.230 nan 0.000 0.468 242 C N 1.579 120.840 119.300 -0.064 0.000 2.676 242 C HA 0.199 4.645 4.460 -0.023 0.000 0.416 242 C C -1.513 173.442 174.990 -0.059 0.000 1.299 242 C CA -1.075 57.941 59.018 -0.004 0.000 2.048 242 C CB 0.034 27.868 27.740 0.158 0.000 2.713 242 C HN 0.135 nan 8.230 nan 0.000 0.624 243 P HA 0.203 nan 4.420 nan 0.000 0.272 243 P C -2.678 174.669 177.300 0.078 0.000 1.230 243 P CA -1.244 61.768 63.100 -0.147 0.000 0.788 243 P CB -0.481 30.970 31.700 -0.414 0.000 0.949 244 P HA -0.032 nan 4.420 nan 0.000 0.261 244 P C 0.510 177.865 177.300 0.093 0.000 1.183 244 P CA 1.058 64.193 63.100 0.058 0.000 0.761 244 P CB -0.236 31.477 31.700 0.022 0.000 0.785 245 N N 1.083 119.800 118.700 0.028 0.000 2.984 245 N HA -0.203 4.523 4.740 -0.023 0.000 0.227 245 N C -1.173 174.227 175.510 -0.184 0.000 0.903 245 N CA 1.017 54.014 53.050 -0.089 0.000 0.995 245 N CB -1.924 36.464 38.487 -0.166 0.000 1.065 245 N HN 0.349 nan 8.380 nan 0.000 0.585 246 Y N 1.446 121.778 120.300 0.053 0.000 2.331 246 Y HA 0.438 4.974 4.550 -0.023 0.000 0.338 246 Y C 0.673 176.653 175.900 0.134 0.000 0.976 246 Y CA -0.551 57.624 58.100 0.125 0.000 1.137 246 Y CB 1.210 39.803 38.460 0.222 0.000 1.172 246 Y HN -0.173 nan 8.280 nan 0.000 0.478 247 K N 3.781 124.315 120.400 0.223 0.000 2.205 247 K HA 0.171 4.477 4.320 -0.023 0.000 0.279 247 K C -0.499 176.244 176.600 0.238 0.000 1.027 247 K CA -0.632 55.758 56.287 0.172 0.000 0.932 247 K CB 0.901 33.449 32.500 0.081 0.000 1.032 247 K HN 0.588 nan 8.250 nan 0.000 0.466 248 F N 3.171 123.160 119.950 0.066 0.000 2.572 248 F HA -0.024 4.487 4.527 -0.026 0.000 0.370 248 F C 0.301 176.107 175.800 0.011 0.000 1.103 248 F CA 0.334 58.361 58.000 0.045 0.000 1.286 248 F CB 0.433 39.371 39.000 -0.103 0.000 1.105 248 F HN 0.450 nan 8.300 nan 0.000 0.583 249 N N 6.044 124.330 118.700 -0.691 0.000 2.533 249 N HA 0.137 4.863 4.740 -0.023 0.000 0.289 249 N C 0.227 175.372 175.510 -0.609 0.000 1.103 249 N CA -0.613 52.103 53.050 -0.556 0.000 0.877 249 N CB 0.480 38.849 38.487 -0.195 0.000 1.419 249 N HN 0.452 nan 8.380 nan 0.000 0.517 250 F N 1.384 121.035 119.950 -0.498 0.000 2.111 250 F HA -0.221 4.297 4.527 -0.016 0.000 0.300 250 F C 1.635 177.354 175.800 -0.135 0.000 1.088 250 F CA 1.385 59.245 58.000 -0.234 0.000 1.243 250 F CB -0.393 38.567 39.000 -0.068 0.000 0.996 250 F HN 0.513 nan 8.300 nan 0.000 0.483 251 D N -0.516 119.930 120.400 0.078 0.000 2.309 251 D HA -0.090 4.536 4.640 -0.023 0.000 0.212 251 D C 1.940 178.200 176.300 -0.067 0.000 0.968 251 D CA 0.668 54.677 54.000 0.015 0.000 0.882 251 D CB -0.214 40.588 40.800 0.003 0.000 0.918 251 D HN 0.157 nan 8.370 nan 0.000 0.503 252 L N -0.066 121.067 121.223 -0.151 0.000 2.592 252 L HA 0.173 4.500 4.340 -0.023 0.000 0.227 252 L C 0.203 176.906 176.870 -0.278 0.000 1.127 252 L CA -0.067 54.566 54.840 -0.345 0.000 0.884 252 L CB -0.544 41.094 42.059 -0.703 0.000 1.065 252 L HN -0.008 nan 8.230 nan 0.000 0.457 253 L N -0.029 121.184 121.223 -0.016 0.000 2.276 253 L HA 0.457 4.783 4.340 -0.023 0.000 0.286 253 L C -0.222 176.606 176.870 -0.069 0.000 1.061 253 L CA 0.435 55.325 54.840 0.083 0.000 0.807 253 L CB 0.737 42.931 42.059 0.226 0.000 1.177 253 L HN 0.012 nan 8.230 nan 0.000 0.429 254 D N 2.410 122.721 120.400 -0.147 0.000 2.664 254 D HA 0.318 4.944 4.640 -0.023 0.000 0.292 254 D C -1.659 174.424 176.300 -0.361 0.000 1.214 254 D CA -0.357 53.524 54.000 -0.199 0.000 0.932 254 D CB 1.082 41.834 40.800 -0.079 0.000 1.420 254 D HN 0.341 nan 8.370 nan 0.000 0.471 255 W N 0.474 121.703 121.300 -0.119 0.000 2.365 255 W HA 0.262 4.902 4.660 -0.034 0.000 0.316 255 W C 1.524 177.981 176.519 -0.103 0.000 1.164 255 W CA -0.350 56.883 57.345 -0.187 0.000 1.204 255 W CB 1.492 30.811 29.460 -0.234 0.000 1.213 255 W HN 0.211 nan 8.180 nan 0.000 0.539 256 T N 1.483 116.132 114.554 0.159 0.000 2.821 256 T HA -0.135 4.201 4.350 -0.023 0.000 0.267 256 T C -0.561 174.277 174.700 0.231 0.000 1.046 256 T CA 1.509 63.729 62.100 0.201 0.000 1.139 256 T CB -0.279 68.669 68.868 0.134 0.000 0.871 256 T HN 0.423 nan 8.240 nan 0.000 0.454 257 Y N -1.730 118.569 120.300 -0.001 0.000 2.713 257 Y HA 0.634 5.173 4.550 -0.018 0.000 0.335 257 Y C -0.874 174.925 175.900 -0.168 0.000 1.222 257 Y CA -1.780 56.255 58.100 -0.110 0.000 1.061 257 Y CB 0.633 38.911 38.460 -0.304 0.000 1.314 257 Y HN -0.312 nan 8.280 nan 0.000 0.453 258 S N 3.555 119.180 115.700 -0.126 0.000 2.533 258 S HA 0.283 4.739 4.470 -0.023 0.000 0.282 258 S C -2.517 171.837 174.600 -0.411 0.000 1.304 258 S CA -0.697 57.276 58.200 -0.379 0.000 1.063 258 S CB 0.113 63.184 63.200 -0.215 0.000 0.881 258 S HN 0.390 nan 8.310 nan 0.000 0.493 259 P HA 0.152 nan 4.420 nan 0.000 0.266 259 P C -0.490 176.705 177.300 -0.175 0.000 1.193 259 P CA 0.043 62.849 63.100 -0.490 0.000 0.770 259 P CB 0.405 31.735 31.700 -0.617 0.000 0.836 260 I N 2.726 123.287 120.570 -0.016 0.000 2.569 260 I HA 0.455 4.611 4.170 -0.023 0.000 0.290 260 I C -1.283 174.876 176.117 0.069 0.000 1.088 260 I CA -0.988 60.335 61.300 0.039 0.000 1.047 260 I CB 1.115 39.173 38.000 0.097 0.000 1.237 260 I HN 0.172 nan 8.210 nan 0.000 0.421 261 I N 6.951 127.553 120.570 0.053 0.000 2.465 261 I HA 0.396 4.552 4.170 -0.023 0.000 0.291 261 I C -0.825 175.342 176.117 0.083 0.000 1.014 261 I CA -0.488 60.866 61.300 0.089 0.000 1.093 261 I CB 2.036 40.072 38.000 0.060 0.000 1.267 261 I HN 0.496 nan 8.210 nan 0.000 0.431 262 Q N 4.754 124.639 119.800 0.141 0.000 2.356 262 Q HA 0.712 5.038 4.340 -0.023 0.000 0.270 262 Q C -1.113 174.977 176.000 0.149 0.000 1.058 262 Q CA -0.813 55.050 55.803 0.099 0.000 0.802 262 Q CB 2.857 31.705 28.738 0.183 0.000 1.303 262 Q HN 0.780 nan 8.270 nan 0.000 0.444 263 S N -0.148 115.507 115.700 -0.076 0.000 2.587 263 S HA 0.843 5.299 4.470 -0.023 0.000 0.269 263 S C 0.294 174.740 174.600 -0.256 0.000 1.154 263 S CA -0.009 58.200 58.200 0.015 0.000 0.824 263 S CB 1.490 64.786 63.200 0.159 0.000 1.118 263 S HN 1.097 nan 8.310 nan 0.000 0.462 264 G N 2.444 111.157 108.800 -0.144 0.000 2.557 264 G HA2 -0.333 3.613 3.960 -0.023 0.000 0.292 264 G HA3 -0.333 3.613 3.960 -0.023 0.000 0.292 264 G C 0.548 175.151 174.900 -0.496 0.000 1.162 264 G CA 0.543 45.347 45.100 -0.493 0.000 0.964 264 G HN 0.975 nan 8.290 nan 0.000 0.541 265 K N 0.920 121.073 120.400 -0.411 0.000 2.228 265 K HA 0.125 4.431 4.320 -0.023 0.000 0.202 265 K C 1.169 177.593 176.600 -0.293 0.000 1.051 265 K CA 1.221 57.336 56.287 -0.286 0.000 0.960 265 K CB 0.225 32.610 32.500 -0.191 0.000 0.743 265 K HN 0.431 nan 8.250 nan 0.000 0.458 266 K N 0.738 120.864 120.400 -0.457 0.000 2.471 266 K HA 0.278 4.584 4.320 -0.023 0.000 0.252 266 K C -1.714 174.543 176.600 -0.572 0.000 0.938 266 K CA -0.495 55.584 56.287 -0.346 0.000 0.796 266 K CB 0.993 33.381 32.500 -0.185 0.000 1.161 266 K HN -0.234 nan 8.250 nan 0.000 0.425 267 F N 2.250 122.217 119.950 0.028 0.000 2.518 267 F HA 0.304 4.816 4.527 -0.024 0.000 0.323 267 F C -0.235 175.582 175.800 0.029 0.000 1.129 267 F CA -0.878 57.147 58.000 0.042 0.000 0.920 267 F CB 1.791 40.829 39.000 0.064 0.000 1.160 267 F HN 0.409 nan 8.300 nan 0.000 0.440 268 D N 3.961 124.476 120.400 0.191 0.000 2.549 268 D HA 0.345 4.971 4.640 -0.023 0.000 0.251 268 D C -0.046 176.311 176.300 0.094 0.000 1.153 268 D CA -0.273 53.791 54.000 0.108 0.000 0.861 268 D CB 1.516 42.349 40.800 0.056 0.000 1.207 268 D HN 0.550 nan 8.370 nan 0.000 0.543 269 L N 2.646 123.908 121.223 0.064 0.000 2.628 269 L HA 0.279 4.605 4.340 -0.023 0.000 0.229 269 L C 1.168 178.035 176.870 -0.004 0.000 1.137 269 L CA -0.031 54.825 54.840 0.027 0.000 0.909 269 L CB 0.015 42.072 42.059 -0.005 0.000 1.137 269 L HN 0.047 nan 8.230 nan 0.000 0.470 270 R N -0.216 120.285 120.500 0.002 0.000 2.528 270 R HA 0.138 4.464 4.340 -0.023 0.000 0.271 270 R C 1.475 177.769 176.300 -0.009 0.000 1.056 270 R CA -0.255 55.838 56.100 -0.011 0.000 1.117 270 R CB 1.140 31.435 30.300 -0.008 0.000 1.085 270 R HN -0.088 nan 8.270 nan 0.000 0.530 271 V N -1.205 118.702 119.914 -0.012 0.000 2.720 271 V HA -0.209 3.897 4.120 -0.023 0.000 0.256 271 V C 1.751 177.833 176.094 -0.020 0.000 1.082 271 V CA 1.886 64.183 62.300 -0.005 0.000 1.101 271 V CB -0.733 31.108 31.823 0.031 0.000 0.693 271 V HN 0.857 nan 8.190 nan 0.000 0.479 272 S N 1.054 116.749 115.700 -0.008 0.000 2.555 272 S HA 0.357 4.813 4.470 -0.023 0.000 0.230 272 S C 1.170 175.765 174.600 -0.008 0.000 0.978 272 S CA 0.277 58.474 58.200 -0.006 0.000 0.934 272 S CB -0.679 62.521 63.200 0.000 0.000 0.766 272 S HN 1.103 nan 8.310 nan 0.000 0.533 273 A N 2.470 125.285 122.820 -0.008 0.000 2.498 273 A HA 0.539 4.845 4.320 -0.023 0.000 0.239 273 A C 0.446 178.030 177.584 0.001 0.000 1.068 273 A CA -0.197 51.843 52.037 0.004 0.000 0.766 273 A CB 0.229 19.242 19.000 0.022 0.000 1.003 273 A HN 0.402 nan 8.150 nan 0.000 0.497 274 R N 1.382 121.883 120.500 0.002 0.000 2.771 274 R HA 0.447 4.773 4.340 -0.023 0.000 0.274 274 R C -0.630 175.666 176.300 -0.005 0.000 0.987 274 R CA -0.701 55.398 56.100 -0.002 0.000 0.908 274 R CB 1.489 31.783 30.300 -0.011 0.000 1.213 274 R HN 0.700 nan 8.270 nan 0.000 0.468 275 S N 1.394 117.088 115.700 -0.011 0.000 2.549 275 S HA 0.068 4.524 4.470 -0.023 0.000 0.286 275 S C 0.727 175.310 174.600 -0.028 0.000 1.314 275 S CA -0.017 58.172 58.200 -0.017 0.000 1.062 275 S CB 0.397 63.580 63.200 -0.028 0.000 0.865 275 S HN 0.604 nan 8.310 nan 0.000 0.498 276 T N 0.935 115.468 114.554 -0.036 0.000 2.874 276 T HA 0.274 4.610 4.350 -0.023 0.000 0.281 276 T C 0.517 175.194 174.700 -0.038 0.000 0.994 276 T CA -0.926 61.149 62.100 -0.041 0.000 1.015 276 T CB 0.369 69.203 68.868 -0.057 0.000 1.028 276 T HN 0.436 nan 8.240 nan 0.000 0.523 277 N N 1.248 119.926 118.700 -0.036 0.000 2.362 277 N HA 0.103 4.829 4.740 -0.023 0.000 0.211 277 N C -0.644 174.848 175.510 -0.030 0.000 1.170 277 N CA -0.016 53.015 53.050 -0.032 0.000 0.828 277 N CB -0.138 38.332 38.487 -0.028 0.000 1.034 277 N HN 0.598 nan 8.380 nan 0.000 0.475 278 D N 0.745 121.124 120.400 -0.035 0.000 2.302 278 D HA -0.007 4.619 4.640 -0.023 0.000 0.248 278 D C 0.763 177.054 176.300 -0.015 0.000 1.094 278 D CA -0.215 53.767 54.000 -0.029 0.000 0.897 278 D CB 1.119 41.891 40.800 -0.046 0.000 1.200 278 D HN 0.083 nan 8.370 nan 0.000 0.429 279 Q N 1.601 121.399 119.800 -0.003 0.000 2.283 279 Q HA -0.014 4.312 4.340 -0.023 0.000 0.301 279 Q C -0.714 175.301 176.000 0.024 0.000 1.063 279 Q CA -0.284 55.521 55.803 0.003 0.000 0.952 279 Q CB 0.309 29.052 28.738 0.009 0.000 1.166 279 Q HN 0.383 nan 8.270 nan 0.000 0.381 280 L N 5.841 127.066 121.223 0.002 0.000 2.667 280 L HA -0.011 4.315 4.340 -0.023 0.000 0.278 280 L C -1.195 175.697 176.870 0.037 0.000 1.217 280 L CA 0.951 55.798 54.840 0.011 0.000 0.935 280 L CB -0.226 41.814 42.059 -0.033 0.000 1.193 280 L HN 0.728 nan 8.230 nan 0.000 0.493 281 Y N 4.503 124.778 120.300 -0.042 0.000 2.454 281 Y HA 0.462 4.997 4.550 -0.025 0.000 0.345 281 Y C 1.060 176.946 175.900 -0.023 0.000 0.970 281 Y CA -0.418 57.663 58.100 -0.030 0.000 1.204 281 Y CB 1.004 39.454 38.460 -0.016 0.000 1.122 281 Y HN 0.717 nan 8.280 nan 0.000 0.514 282 G N 6.176 114.731 108.800 -0.408 0.000 3.574 282 G HA2 0.062 4.008 3.960 -0.023 0.000 0.262 282 G HA3 0.062 4.008 3.960 -0.023 0.000 0.262 282 G C -0.412 174.302 174.900 -0.310 0.000 1.231 282 G CA -0.250 44.654 45.100 -0.328 0.000 1.608 282 G HN 0.647 nan 8.290 nan 0.000 0.628 283 N N -0.503 118.081 118.700 -0.192 0.000 2.636 283 N HA 0.457 5.183 4.740 -0.023 0.000 0.261 283 N C 0.454 176.098 175.510 0.223 0.000 1.195 283 N CA 0.481 53.518 53.050 -0.022 0.000 0.902 283 N CB 1.627 40.038 38.487 -0.127 0.000 1.627 283 N HN 0.599 nan 8.380 nan 0.000 0.491 284 G N 1.148 110.051 108.800 0.170 0.000 2.512 284 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.254 284 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.254 284 G C -0.560 174.446 174.900 0.176 0.000 1.199 284 G CA 0.043 45.245 45.100 0.169 0.000 0.941 284 G HN 0.777 nan 8.290 nan 0.000 0.569 285 C N 1.314 120.746 119.300 0.220 0.000 2.369 285 C HA 0.671 5.118 4.460 -0.023 0.000 0.358 285 C C 0.605 175.823 174.990 0.381 0.000 1.274 285 C CA -0.515 58.626 59.018 0.204 0.000 1.935 285 C CB -0.322 27.442 27.740 0.039 0.000 2.431 285 C HN 0.522 nan 8.230 nan 0.000 0.545 286 I N 4.660 125.437 120.570 0.345 0.000 2.389 286 I HA 0.402 4.558 4.170 -0.023 0.000 0.288 286 I C -0.274 176.063 176.117 0.368 0.000 0.999 286 I CA -0.274 61.269 61.300 0.405 0.000 1.129 286 I CB 0.950 39.182 38.000 0.386 0.000 1.288 286 I HN 0.491 nan 8.210 nan 0.000 0.444 287 L N 5.444 126.885 121.223 0.363 0.000 2.309 287 L HA 0.818 5.144 4.340 -0.023 0.000 0.282 287 L C 0.200 177.224 176.870 0.256 0.000 1.036 287 L CA -0.519 54.473 54.840 0.253 0.000 0.806 287 L CB 1.775 43.987 42.059 0.256 0.000 1.220 287 L HN 0.722 nan 8.230 nan 0.000 0.429 288 A N 2.136 125.089 122.820 0.221 0.000 2.422 288 A HA 0.832 5.138 4.320 -0.023 0.000 0.302 288 A C -0.851 176.849 177.584 0.193 0.000 1.041 288 A CA -0.437 51.747 52.037 0.246 0.000 0.708 288 A CB 1.849 21.096 19.000 0.412 0.000 1.257 288 A HN 0.572 nan 8.150 nan 0.000 0.414 289 S N 0.116 115.927 115.700 0.185 0.000 2.571 289 S HA 0.640 5.096 4.470 -0.023 0.000 0.284 289 S C -0.969 173.731 174.600 0.167 0.000 1.128 289 S CA -0.428 57.904 58.200 0.219 0.000 0.970 289 S CB 1.288 64.663 63.200 0.291 0.000 1.039 289 S HN 0.861 nan 8.310 nan 0.000 0.485 290 C N 1.954 121.351 119.300 0.161 0.000 2.547 290 C HA 0.922 5.368 4.460 -0.023 0.000 0.313 290 C C 0.553 175.600 174.990 0.094 0.000 1.191 290 C CA -0.633 58.443 59.018 0.097 0.000 1.474 290 C CB 1.114 29.010 27.740 0.260 0.000 2.081 290 C HN 1.053 nan 8.230 nan 0.000 0.476 291 G N 3.961 112.708 108.800 -0.089 0.000 2.845 291 G HA2 0.521 4.467 3.960 -0.023 0.000 0.282 291 G HA3 0.521 4.467 3.960 -0.023 0.000 0.282 291 G C -0.702 174.212 174.900 0.024 0.000 1.546 291 G CA -0.129 44.977 45.100 0.010 0.000 1.089 291 G HN 0.564 nan 8.290 nan 0.000 0.558 292 I N 1.012 121.560 120.570 -0.036 0.000 2.720 292 I HA 0.395 4.551 4.170 -0.023 0.000 0.287 292 I C 0.525 176.622 176.117 -0.034 0.000 1.090 292 I CA -0.347 60.806 61.300 -0.244 0.000 1.384 292 I CB 1.602 39.439 38.000 -0.272 0.000 1.420 292 I HN 0.385 nan 8.210 nan 0.000 0.575 293 R N 4.814 125.282 120.500 -0.053 0.000 2.480 293 R HA 0.325 4.651 4.340 -0.023 0.000 0.306 293 R C -1.846 174.506 176.300 0.087 0.000 0.958 293 R CA -0.583 55.551 56.100 0.056 0.000 0.861 293 R CB 1.401 31.733 30.300 0.054 0.000 1.171 293 R HN 0.523 nan 8.270 nan 0.000 0.445 294 Y N 4.858 125.190 120.300 0.053 0.000 2.331 294 Y HA 0.189 4.723 4.550 -0.027 0.000 0.334 294 Y C -0.121 175.784 175.900 0.009 0.000 0.960 294 Y CA -0.777 57.354 58.100 0.052 0.000 1.130 294 Y CB 1.197 39.746 38.460 0.148 0.000 1.164 294 Y HN 0.905 nan 8.280 nan 0.000 0.458 295 N N 4.650 122.804 118.700 -0.909 0.000 2.716 295 N HA -0.296 4.430 4.740 -0.023 0.000 0.250 295 N C -0.323 174.939 175.510 -0.412 0.000 1.033 295 N CA 1.551 54.131 53.050 -0.782 0.000 0.727 295 N CB -1.069 36.727 38.487 -1.150 0.000 0.950 295 N HN 0.902 nan 8.380 nan 0.000 0.541 296 N N -3.636 114.877 118.700 -0.312 0.000 2.965 296 N HA -0.263 4.463 4.740 -0.023 0.000 0.232 296 N C -1.021 174.263 175.510 -0.378 0.000 0.913 296 N CA 1.458 54.319 53.050 -0.314 0.000 0.981 296 N CB -1.456 36.785 38.487 -0.409 0.000 1.077 296 N HN 0.566 nan 8.380 nan 0.000 0.589 297 Y N 1.125 121.391 120.300 -0.056 0.000 2.383 297 Y HA 0.344 4.880 4.550 -0.023 0.000 0.344 297 Y C 1.016 176.961 175.900 0.076 0.000 0.986 297 Y CA -0.588 57.530 58.100 0.030 0.000 1.175 297 Y CB 0.843 39.363 38.460 0.100 0.000 1.152 297 Y HN 0.022 nan 8.280 nan 0.000 0.511 298 C N 2.120 121.507 119.300 0.145 0.000 2.539 298 C HA 0.662 5.108 4.460 -0.023 0.000 0.392 298 C C 0.545 175.661 174.990 0.209 0.000 1.269 298 C CA -0.368 58.752 59.018 0.169 0.000 2.250 298 C CB 0.464 28.294 27.740 0.149 0.000 2.584 298 C HN 0.874 nan 8.230 nan 0.000 0.589 299 S N 0.842 116.683 115.700 0.234 0.000 2.732 299 S HA 0.705 5.161 4.470 -0.023 0.000 0.293 299 S C -1.061 173.733 174.600 0.324 0.000 1.159 299 S CA -0.562 57.780 58.200 0.237 0.000 0.847 299 S CB 1.852 65.167 63.200 0.191 0.000 1.169 299 S HN 0.829 nan 8.310 nan 0.000 0.501 300 N N 0.377 119.262 118.700 0.308 0.000 2.446 300 N HA 0.593 5.319 4.740 -0.023 0.000 0.272 300 N C -2.002 173.674 175.510 0.277 0.000 1.127 300 N CA -0.424 52.852 53.050 0.377 0.000 0.896 300 N CB 1.355 40.150 38.487 0.513 0.000 1.658 300 N HN 0.692 nan 8.380 nan 0.000 0.483 301 I N 1.393 122.123 120.570 0.266 0.000 2.692 301 I HA 0.541 4.697 4.170 -0.023 0.000 0.293 301 I C -1.401 174.834 176.117 0.198 0.000 1.200 301 I CA -0.239 61.191 61.300 0.216 0.000 1.036 301 I CB 2.096 40.222 38.000 0.211 0.000 1.258 301 I HN 0.489 nan 8.210 nan 0.000 0.421 302 T N 6.343 120.982 114.554 0.142 0.000 2.886 302 T HA 0.628 4.964 4.350 -0.023 0.000 0.292 302 T C -0.842 173.887 174.700 0.047 0.000 1.012 302 T CA -0.741 61.421 62.100 0.103 0.000 0.982 302 T CB 1.537 70.445 68.868 0.067 0.000 1.018 302 T HN 0.411 nan 8.240 nan 0.000 0.451 303 R N 1.436 121.931 120.500 -0.008 0.000 2.750 303 R HA 0.634 4.960 4.340 -0.023 0.000 0.281 303 R C -0.804 175.305 176.300 -0.318 0.000 0.972 303 R CA -0.764 55.227 56.100 -0.182 0.000 0.912 303 R CB 1.977 32.084 30.300 -0.321 0.000 1.187 303 R HN 0.554 nan 8.270 nan 0.000 0.464 304 T N 3.053 117.443 114.554 -0.273 0.000 2.767 304 T HA 0.534 4.870 4.350 -0.023 0.000 0.284 304 T C -0.367 174.043 174.700 -0.482 0.000 0.973 304 T CA -0.237 61.741 62.100 -0.203 0.000 0.996 304 T CB 0.291 69.215 68.868 0.093 0.000 0.927 304 T HN 0.197 nan 8.240 nan 0.000 0.456 305 F N 2.445 122.468 119.950 0.121 0.000 2.422 305 F HA 0.554 5.066 4.527 -0.026 0.000 0.333 305 F C 0.143 175.980 175.800 0.061 0.000 1.095 305 F CA -1.241 56.831 58.000 0.119 0.000 1.038 305 F CB 1.013 40.159 39.000 0.244 0.000 1.156 305 F HN 0.187 nan 8.300 nan 0.000 0.483 306 L N 4.831 126.143 121.223 0.148 0.000 2.298 306 L HA 0.514 4.840 4.340 -0.023 0.000 0.284 306 L C -0.687 176.207 176.870 0.040 0.000 1.013 306 L CA -0.400 54.449 54.840 0.014 0.000 0.824 306 L CB 1.203 43.168 42.059 -0.156 0.000 1.221 306 L HN 0.547 nan 8.230 nan 0.000 0.418 307 I N 3.448 124.065 120.570 0.079 0.000 2.328 307 I HA 0.187 4.343 4.170 -0.023 0.000 0.287 307 I C -0.270 175.852 176.117 0.008 0.000 1.012 307 I CA -0.494 60.861 61.300 0.091 0.000 1.195 307 I CB 1.086 39.190 38.000 0.173 0.000 1.350 307 I HN 0.662 nan 8.210 nan 0.000 0.464 308 D N 5.372 125.698 120.400 -0.123 0.000 2.735 308 D HA -0.117 4.509 4.640 -0.023 0.000 0.235 308 D C -2.094 174.211 176.300 0.007 0.000 1.175 308 D CA 0.241 54.230 54.000 -0.018 0.000 0.683 308 D CB -0.549 40.321 40.800 0.116 0.000 1.008 308 D HN 0.329 nan 8.370 nan 0.000 0.416 309 P HA 0.069 nan 4.420 nan 0.000 0.275 309 P C 0.344 177.647 177.300 0.006 0.000 1.228 309 P CA -0.258 62.816 63.100 -0.043 0.000 0.786 309 P CB 0.888 32.541 31.700 -0.078 0.000 0.927 310 S N 0.526 116.205 115.700 -0.036 0.000 2.596 310 S HA 0.036 4.492 4.470 -0.023 0.000 0.260 310 S C 1.262 175.860 174.600 -0.003 0.000 1.336 310 S CA -0.453 57.741 58.200 -0.010 0.000 0.993 310 S CB 0.590 63.772 63.200 -0.029 0.000 0.923 310 S HN 0.585 nan 8.310 nan 0.000 0.567 311 E N 0.777 120.990 120.200 0.020 0.000 2.106 311 E HA -0.199 4.137 4.350 -0.023 0.000 0.192 311 E C 2.094 178.711 176.600 0.029 0.000 0.984 311 E CA 1.296 57.715 56.400 0.031 0.000 0.806 311 E CB -0.134 29.585 29.700 0.032 0.000 0.750 311 E HN 0.863 nan 8.360 nan 0.000 0.458 312 E N 0.601 120.815 120.200 0.023 0.000 2.106 312 E HA -0.211 4.125 4.350 -0.023 0.000 0.192 312 E C 2.014 178.647 176.600 0.054 0.000 0.984 312 E CA 0.922 57.352 56.400 0.050 0.000 0.806 312 E CB -0.383 29.363 29.700 0.078 0.000 0.750 312 E HN 0.321 nan 8.360 nan 0.000 0.458 313 M N 1.009 120.555 119.600 -0.090 0.000 2.086 313 M HA -0.114 4.352 4.480 -0.023 0.000 0.261 313 M C 2.586 178.909 176.300 0.038 0.000 1.067 313 M CA 1.998 57.179 55.300 -0.198 0.000 1.116 313 M CB -0.332 32.002 32.600 -0.444 0.000 1.348 313 M HN 0.265 nan 8.290 nan 0.000 0.407 314 A N 0.663 123.506 122.820 0.038 0.000 1.902 314 A HA -0.181 4.126 4.320 -0.023 0.000 0.217 314 A C 1.748 179.429 177.584 0.163 0.000 1.181 314 A CA 2.066 54.164 52.037 0.102 0.000 0.623 314 A CB -1.139 17.905 19.000 0.074 0.000 0.818 314 A HN 0.617 nan 8.150 nan 0.000 0.443 315 N N -0.244 118.528 118.700 0.120 0.000 2.120 315 N HA -0.159 4.567 4.740 -0.023 0.000 0.188 315 N C 1.575 177.177 175.510 0.152 0.000 1.024 315 N CA 1.430 54.550 53.050 0.117 0.000 0.852 315 N CB -0.288 38.240 38.487 0.069 0.000 1.003 315 N HN 0.638 nan 8.380 nan 0.000 0.424 316 N N -0.307 118.494 118.700 0.168 0.000 2.270 316 N HA -0.151 4.575 4.740 -0.023 0.000 0.181 316 N C 1.501 177.170 175.510 0.265 0.000 1.016 316 N CA 0.353 53.521 53.050 0.196 0.000 0.870 316 N CB -0.048 38.561 38.487 0.203 0.000 0.979 316 N HN 0.269 nan 8.380 nan 0.000 0.431 317 Y N 2.261 122.659 120.300 0.164 0.000 2.145 317 Y HA -0.230 4.306 4.550 -0.024 0.000 0.286 317 Y C 1.762 177.745 175.900 0.139 0.000 1.145 317 Y CA 1.556 59.742 58.100 0.145 0.000 1.148 317 Y CB -0.189 38.322 38.460 0.085 0.000 0.981 317 Y HN 0.037 nan 8.280 nan 0.000 0.507 318 D N -0.174 120.334 120.400 0.180 0.000 2.116 318 D HA -0.269 4.357 4.640 -0.023 0.000 0.193 318 D C 2.067 178.410 176.300 0.073 0.000 0.998 318 D CA 1.807 55.870 54.000 0.104 0.000 0.836 318 D CB -0.900 39.987 40.800 0.145 0.000 0.951 318 D HN 0.475 nan 8.370 nan 0.000 0.449 319 F N 0.965 120.916 119.950 0.002 0.000 2.171 319 F HA -0.187 4.326 4.527 -0.023 0.000 0.300 319 F C 2.206 178.045 175.800 0.065 0.000 1.090 319 F CA 0.705 58.716 58.000 0.018 0.000 1.293 319 F CB -0.133 38.851 39.000 -0.026 0.000 1.013 319 F HN -0.099 nan 8.300 nan 0.000 0.486 320 L N 0.528 121.724 121.223 -0.044 0.000 2.043 320 L HA -0.250 4.076 4.340 -0.023 0.000 0.212 320 L C 2.128 178.930 176.870 -0.113 0.000 1.075 320 L CA 1.814 56.643 54.840 -0.017 0.000 0.752 320 L CB -0.724 41.336 42.059 0.003 0.000 0.891 320 L HN 0.244 nan 8.230 nan 0.000 0.432 321 L N -1.542 119.527 121.223 -0.257 0.000 2.017 321 L HA -0.226 4.100 4.340 -0.023 0.000 0.208 321 L C 2.403 179.211 176.870 -0.103 0.000 1.073 321 L CA 1.855 56.592 54.840 -0.172 0.000 0.745 321 L CB -1.155 40.802 42.059 -0.171 0.000 0.894 321 L HN 0.288 nan 8.230 nan 0.000 0.432 322 T N 0.346 114.822 114.554 -0.130 0.000 2.708 322 T HA -0.204 4.132 4.350 -0.023 0.000 0.266 322 T C 1.851 176.432 174.700 -0.199 0.000 1.037 322 T CA 1.352 63.389 62.100 -0.106 0.000 1.146 322 T CB -0.287 68.570 68.868 -0.018 0.000 0.865 322 T HN 0.096 nan 8.240 nan 0.000 0.435 323 L N 1.257 122.259 121.223 -0.368 0.000 2.013 323 L HA -0.127 4.199 4.340 -0.023 0.000 0.212 323 L C 2.551 179.265 176.870 -0.259 0.000 1.073 323 L CA 1.877 56.465 54.840 -0.421 0.000 0.753 323 L CB -0.837 40.894 42.059 -0.547 0.000 0.890 323 L HN 0.266 nan 8.230 nan 0.000 0.432 324 Q N -0.711 119.124 119.800 0.058 0.000 2.084 324 Q HA -0.282 4.044 4.340 -0.023 0.000 0.202 324 Q C 2.373 178.430 176.000 0.096 0.000 0.978 324 Q CA 2.029 57.982 55.803 0.251 0.000 0.844 324 Q CB -0.101 28.849 28.738 0.353 0.000 0.898 324 Q HN 0.543 nan 8.270 nan 0.000 0.426 325 K N 0.256 120.667 120.400 0.018 0.000 2.026 325 K HA -0.248 4.058 4.320 -0.023 0.000 0.208 325 K C 1.967 178.516 176.600 -0.084 0.000 1.048 325 K CA 1.698 57.989 56.287 0.006 0.000 0.929 325 K CB -0.066 32.422 32.500 -0.020 0.000 0.713 325 K HN 0.067 nan 8.250 nan 0.000 0.439 326 E N 1.145 121.207 120.200 -0.229 0.000 2.058 326 E HA -0.196 4.140 4.350 -0.023 0.000 0.194 326 E C 1.811 178.226 176.600 -0.308 0.000 0.997 326 E CA 1.760 57.933 56.400 -0.378 0.000 0.801 326 E CB -0.272 28.909 29.700 -0.865 0.000 0.746 326 E HN 0.392 nan 8.360 nan 0.000 0.450 327 I N -0.295 120.100 120.570 -0.292 0.000 2.099 327 I HA -0.296 3.860 4.170 -0.023 0.000 0.239 327 I C 2.323 178.358 176.117 -0.136 0.000 1.066 327 I CA 1.330 62.501 61.300 -0.216 0.000 1.324 327 I CB -0.394 37.490 38.000 -0.192 0.000 1.037 327 I HN 0.072 nan 8.210 nan 0.000 0.401 328 V N 0.144 120.017 119.914 -0.068 0.000 2.427 328 V HA -0.218 3.888 4.120 -0.023 0.000 0.248 328 V C 2.375 178.433 176.094 -0.060 0.000 1.051 328 V CA 2.289 64.546 62.300 -0.071 0.000 1.048 328 V CB -0.784 31.017 31.823 -0.035 0.000 0.666 328 V HN 0.483 nan 8.190 nan 0.000 0.456 329 T N -0.208 114.323 114.554 -0.039 0.000 2.937 329 T HA -0.043 4.293 4.350 -0.023 0.000 0.260 329 T C 1.518 176.184 174.700 -0.057 0.000 1.051 329 T CA 1.693 63.774 62.100 -0.031 0.000 1.141 329 T CB -0.161 68.696 68.868 -0.018 0.000 0.879 329 T HN 0.593 nan 8.240 nan 0.000 0.459 330 N N -0.682 117.963 118.700 -0.091 0.000 2.297 330 N HA 0.374 5.100 4.740 -0.023 0.000 0.208 330 N C 1.329 176.781 175.510 -0.097 0.000 1.176 330 N CA 0.031 53.027 53.050 -0.089 0.000 0.882 330 N CB 0.733 39.159 38.487 -0.101 0.000 1.134 330 N HN 0.172 nan 8.380 nan 0.000 0.489 331 I N 0.246 120.741 120.570 -0.125 0.000 3.039 331 I HA 0.072 4.228 4.170 -0.023 0.000 0.270 331 I C 0.102 176.151 176.117 -0.113 0.000 1.150 331 I CA 0.175 61.401 61.300 -0.123 0.000 1.448 331 I CB 0.497 38.401 38.000 -0.162 0.000 1.197 331 I HN 0.035 nan 8.210 nan 0.000 0.450 332 L N 3.538 124.681 121.223 -0.133 0.000 2.375 332 L HA 0.242 4.568 4.340 -0.023 0.000 0.276 332 L C -0.417 176.385 176.870 -0.113 0.000 1.162 332 L CA 0.495 55.235 54.840 -0.166 0.000 0.991 332 L CB -0.678 41.243 42.059 -0.229 0.000 1.315 332 L HN -0.050 nan 8.230 nan 0.000 0.431 333 K N 4.685 125.040 120.400 -0.074 0.000 2.316 333 K HA 0.572 4.878 4.320 -0.023 0.000 0.251 333 K C -2.607 173.995 176.600 0.005 0.000 0.934 333 K CA -2.132 54.137 56.287 -0.030 0.000 0.802 333 K CB 1.615 34.099 32.500 -0.026 0.000 1.171 333 K HN 0.120 nan 8.250 nan 0.000 0.426 334 P HA -0.001 nan 4.420 nan 0.000 0.265 334 P C 0.748 178.074 177.300 0.044 0.000 1.187 334 P CA 0.962 64.096 63.100 0.058 0.000 0.766 334 P CB 0.442 32.173 31.700 0.051 0.000 0.820 335 G N 1.725 110.559 108.800 0.057 0.000 2.254 335 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.225 335 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.225 335 G C 0.172 175.088 174.900 0.027 0.000 1.003 335 G CA -0.439 44.684 45.100 0.038 0.000 0.622 335 G HN 0.557 nan 8.290 nan 0.000 0.507 336 R N 1.418 121.935 120.500 0.027 0.000 2.457 336 R HA 0.566 4.892 4.340 -0.023 0.000 0.284 336 R C 0.772 177.076 176.300 0.006 0.000 1.024 336 R CA 0.206 56.311 56.100 0.008 0.000 1.025 336 R CB 0.892 31.188 30.300 -0.006 0.000 1.063 336 R HN 0.384 nan 8.270 nan 0.000 0.493 337 T N -0.938 113.599 114.554 -0.028 0.000 2.882 337 T HA 0.177 4.513 4.350 -0.023 0.000 0.287 337 T C -1.895 172.772 174.700 -0.054 0.000 1.014 337 T CA -1.804 60.247 62.100 -0.080 0.000 1.049 337 T CB 1.355 70.161 68.868 -0.103 0.000 1.001 337 T HN 0.214 nan 8.240 nan 0.000 0.525 338 P HA -0.105 nan 4.420 nan 0.000 0.216 338 P C 1.574 178.877 177.300 0.004 0.000 1.153 338 P CA 1.169 64.257 63.100 -0.021 0.000 0.858 338 P CB 0.063 31.715 31.700 -0.081 0.000 0.789 339 K N 0.395 120.773 120.400 -0.036 0.000 2.020 339 K HA -0.231 4.075 4.320 -0.023 0.000 0.212 339 K C 1.940 178.574 176.600 0.056 0.000 1.050 339 K CA 1.848 58.146 56.287 0.018 0.000 0.929 339 K CB -0.368 32.125 32.500 -0.013 0.000 0.714 339 K HN 0.074 nan 8.250 nan 0.000 0.443 340 E N 0.019 120.229 120.200 0.016 0.000 2.077 340 E HA -0.174 4.162 4.350 -0.023 0.000 0.193 340 E C 2.048 178.655 176.600 0.012 0.000 0.989 340 E CA 1.468 57.875 56.400 0.012 0.000 0.800 340 E CB -0.011 29.686 29.700 -0.006 0.000 0.746 340 E HN 0.112 nan 8.360 nan 0.000 0.452 341 V N 0.593 120.513 119.914 0.010 0.000 2.295 341 V HA -0.286 3.820 4.120 -0.023 0.000 0.246 341 V C 2.041 178.145 176.094 0.017 0.000 1.049 341 V CA 2.001 64.295 62.300 -0.011 0.000 1.024 341 V CB -0.527 31.275 31.823 -0.036 0.000 0.648 341 V HN 0.322 nan 8.190 nan 0.000 0.447 342 Y N 1.024 121.306 120.300 -0.029 0.000 2.181 342 Y HA -0.212 4.323 4.550 -0.024 0.000 0.288 342 Y C 2.551 178.457 175.900 0.009 0.000 1.146 342 Y CA 2.071 60.173 58.100 0.005 0.000 1.164 342 Y CB -0.086 38.386 38.460 0.020 0.000 0.982 342 Y HN 0.362 nan 8.280 nan 0.000 0.515 343 E N -0.915 119.336 120.200 0.085 0.000 2.150 343 E HA -0.164 4.172 4.350 -0.023 0.000 0.193 343 E C 2.290 178.851 176.600 -0.064 0.000 0.985 343 E CA 1.155 57.562 56.400 0.013 0.000 0.814 343 E CB -0.136 29.601 29.700 0.062 0.000 0.752 343 E HN 0.352 nan 8.360 nan 0.000 0.466 344 S N 0.390 116.053 115.700 -0.062 0.000 2.382 344 S HA -0.124 4.332 4.470 -0.023 0.000 0.228 344 S C 2.168 176.703 174.600 -0.109 0.000 1.027 344 S CA 0.747 58.906 58.200 -0.069 0.000 0.991 344 S CB -0.060 63.101 63.200 -0.064 0.000 0.823 344 S HN 0.070 nan 8.310 nan 0.000 0.469 345 V N 2.526 122.319 119.914 -0.202 0.000 2.261 345 V HA -0.167 3.939 4.120 -0.023 0.000 0.246 345 V C 2.235 178.144 176.094 -0.309 0.000 1.047 345 V CA 1.323 63.448 62.300 -0.292 0.000 1.015 345 V CB -0.641 30.941 31.823 -0.401 0.000 0.642 345 V HN 0.410 nan 8.190 nan 0.000 0.446 346 I N 0.264 120.604 120.570 -0.384 0.000 2.151 346 I HA -0.294 3.862 4.170 -0.023 0.000 0.243 346 I C 2.564 178.595 176.117 -0.143 0.000 1.080 346 I CA 2.096 63.228 61.300 -0.281 0.000 1.339 346 I CB -1.262 36.617 38.000 -0.203 0.000 1.039 346 I HN 0.552 nan 8.210 nan 0.000 0.409 347 E N 0.256 120.400 120.200 -0.092 0.000 2.085 347 E HA -0.300 4.036 4.350 -0.023 0.000 0.194 347 E C 2.449 179.033 176.600 -0.027 0.000 0.994 347 E CA 1.456 57.828 56.400 -0.047 0.000 0.801 347 E CB -0.367 29.319 29.700 -0.024 0.000 0.743 347 E HN 0.518 nan 8.360 nan 0.000 0.453 348 Y N 0.914 121.141 120.300 -0.122 0.000 2.181 348 Y HA -0.180 4.356 4.550 -0.023 0.000 0.288 348 Y C 1.947 177.818 175.900 -0.049 0.000 1.146 348 Y CA 1.936 59.983 58.100 -0.089 0.000 1.164 348 Y CB -0.095 38.295 38.460 -0.117 0.000 0.982 348 Y HN 0.035 nan 8.280 nan 0.000 0.515 349 I N 0.161 120.693 120.570 -0.063 0.000 2.226 349 I HA -0.266 3.890 4.170 -0.023 0.000 0.245 349 I C 2.303 178.319 176.117 -0.169 0.000 1.100 349 I CA 1.369 62.624 61.300 -0.074 0.000 1.374 349 I CB -0.475 37.487 38.000 -0.063 0.000 1.057 349 I HN 0.238 nan 8.210 nan 0.000 0.413 350 E N 1.251 121.368 120.200 -0.138 0.000 2.118 350 E HA -0.234 4.102 4.350 -0.023 0.000 0.195 350 E C 2.140 178.649 176.600 -0.152 0.000 0.992 350 E CA 1.336 57.663 56.400 -0.123 0.000 0.804 350 E CB -0.129 29.522 29.700 -0.082 0.000 0.741 350 E HN 0.520 nan 8.360 nan 0.000 0.458 351 K N -0.256 120.032 120.400 -0.186 0.000 2.155 351 K HA -0.060 4.246 4.320 -0.023 0.000 0.203 351 K C 2.279 178.730 176.600 -0.248 0.000 1.052 351 K CA 1.610 57.781 56.287 -0.193 0.000 0.948 351 K CB 0.073 32.466 32.500 -0.177 0.000 0.728 351 K HN 0.193 nan 8.250 nan 0.000 0.448 352 T N -1.713 112.627 114.554 -0.356 0.000 3.044 352 T HA 0.124 4.460 4.350 -0.023 0.000 0.237 352 T C 0.778 175.243 174.700 -0.392 0.000 1.001 352 T CA 0.051 61.937 62.100 -0.356 0.000 1.160 352 T CB 0.297 68.924 68.868 -0.402 0.000 0.889 352 T HN -0.181 nan 8.240 nan 0.000 0.442 353 K N 2.075 122.185 120.400 -0.485 0.000 2.842 353 K HA 0.291 4.597 4.320 -0.023 0.000 0.176 353 K C -2.419 173.981 176.600 -0.333 0.000 1.080 353 K CA -1.756 54.213 56.287 -0.531 0.000 0.954 353 K CB 1.997 33.894 32.500 -1.005 0.000 1.203 353 K HN 0.208 nan 8.250 nan 0.000 0.611 354 P HA -0.239 nan 4.420 nan 0.000 0.218 354 P C 1.137 178.370 177.300 -0.111 0.000 1.148 354 P CA 1.319 64.334 63.100 -0.142 0.000 0.822 354 P CB 0.300 31.932 31.700 -0.113 0.000 0.784 355 E N 0.642 120.762 120.200 -0.133 0.000 2.333 355 E HA -0.143 4.193 4.350 -0.023 0.000 0.198 355 E C 1.675 178.224 176.600 -0.085 0.000 1.007 355 E CA 0.918 57.258 56.400 -0.100 0.000 0.845 355 E CB -0.910 28.722 29.700 -0.112 0.000 0.766 355 E HN 0.340 nan 8.360 nan 0.000 0.507 356 L N 0.559 121.710 121.223 -0.119 0.000 2.616 356 L HA 0.072 4.398 4.340 -0.023 0.000 0.229 356 L C 2.295 179.286 176.870 0.201 0.000 1.110 356 L CA -0.160 54.640 54.840 -0.067 0.000 0.884 356 L CB 0.278 42.098 42.059 -0.399 0.000 1.115 356 L HN -0.080 nan 8.230 nan 0.000 0.481 357 V N 1.226 121.214 119.914 0.123 0.000 2.282 357 V HA -0.195 3.911 4.120 -0.023 0.000 0.249 357 V C -0.119 176.107 176.094 0.220 0.000 1.057 357 V CA 2.109 64.508 62.300 0.164 0.000 1.032 357 V CB -1.494 30.362 31.823 0.055 0.000 0.645 357 V HN 0.376 nan 8.190 nan 0.000 0.447 358 P HA -0.090 nan 4.420 nan 0.000 0.222 358 P C 0.890 178.303 177.300 0.189 0.000 1.147 358 P CA 1.292 64.479 63.100 0.145 0.000 0.790 358 P CB -0.238 31.515 31.700 0.089 0.000 0.780 359 N N -1.900 116.960 118.700 0.267 0.000 2.422 359 N HA 0.042 4.768 4.740 -0.023 0.000 0.181 359 N C 0.264 175.997 175.510 0.372 0.000 1.080 359 N CA -0.068 53.168 53.050 0.310 0.000 0.893 359 N CB -0.386 38.300 38.487 0.333 0.000 0.973 359 N HN 0.153 nan 8.380 nan 0.000 0.456 360 F N 2.047 122.102 119.950 0.174 0.000 2.450 360 F HA 0.085 4.600 4.527 -0.022 0.000 0.339 360 F C 1.087 176.857 175.800 -0.049 0.000 1.146 360 F CA -1.013 56.906 58.000 -0.136 0.000 1.267 360 F CB 0.560 39.496 39.000 -0.107 0.000 1.178 360 F HN -0.028 nan 8.300 nan 0.000 0.585 361 T N 2.358 116.407 114.554 -0.841 0.000 2.937 361 T HA 0.043 4.379 4.350 -0.023 0.000 0.316 361 T C 0.855 175.387 174.700 -0.280 0.000 1.079 361 T CA -0.812 60.969 62.100 -0.531 0.000 1.131 361 T CB 0.757 69.302 68.868 -0.539 0.000 1.000 361 T HN 0.557 nan 8.240 nan 0.000 0.549 362 K N 1.827 122.155 120.400 -0.119 0.000 2.504 362 K HA 0.040 4.346 4.320 -0.023 0.000 0.195 362 K C 0.915 177.320 176.600 -0.324 0.000 1.036 362 K CA 0.467 56.693 56.287 -0.102 0.000 0.984 362 K CB -0.440 31.994 32.500 -0.109 0.000 0.788 362 K HN 0.897 nan 8.250 nan 0.000 0.488 363 N N -0.559 118.038 118.700 -0.172 0.000 2.732 363 N HA 0.185 4.911 4.740 -0.023 0.000 0.259 363 N C -0.077 175.476 175.510 0.072 0.000 1.402 363 N CA -0.636 52.340 53.050 -0.123 0.000 0.829 363 N CB 1.333 39.736 38.487 -0.140 0.000 1.495 363 N HN -0.098 nan 8.380 nan 0.000 0.511 364 I N -3.771 116.907 120.570 0.180 0.000 3.816 364 I HA 0.566 4.722 4.170 -0.023 0.000 0.334 364 I C 0.647 176.841 176.117 0.128 0.000 1.551 364 I CA -0.275 61.142 61.300 0.196 0.000 1.153 364 I CB -0.106 38.042 38.000 0.247 0.000 1.197 364 I HN 0.947 nan 8.210 nan 0.000 0.439 365 G N 1.670 110.500 108.800 0.051 0.000 2.384 365 G HA2 0.103 4.049 3.960 -0.023 0.000 0.200 365 G HA3 0.103 4.049 3.960 -0.023 0.000 0.200 365 G C -0.511 174.397 174.900 0.014 0.000 1.205 365 G CA -0.171 44.935 45.100 0.010 0.000 1.116 365 G HN 1.100 nan 8.290 nan 0.000 0.547 366 S N -1.695 114.019 115.700 0.024 0.000 2.611 366 S HA 0.669 5.125 4.470 -0.023 0.000 0.268 366 S C -0.762 173.879 174.600 0.068 0.000 1.156 366 S CA 0.097 58.331 58.200 0.057 0.000 0.817 366 S CB 1.631 64.790 63.200 -0.069 0.000 1.122 366 S HN 2.089 nan 8.310 nan 0.000 0.466 367 L N 1.490 122.650 121.223 -0.104 0.000 2.543 367 L HA 0.506 4.832 4.340 -0.023 0.000 0.285 367 L C -0.232 176.435 176.870 -0.339 0.000 1.236 367 L CA 0.598 55.104 54.840 -0.557 0.000 0.871 367 L CB 0.063 41.688 42.059 -0.724 0.000 1.121 367 L HN 0.750 nan 8.230 nan 0.000 0.501 368 I N 3.019 123.377 120.570 -0.353 0.000 2.934 368 I HA 0.806 4.962 4.170 -0.023 0.000 0.306 368 I C 0.165 176.191 176.117 -0.152 0.000 1.110 368 I CA 0.218 61.386 61.300 -0.221 0.000 1.019 368 I CB 1.966 39.882 38.000 -0.140 0.000 1.227 368 I HN 0.700 nan 8.210 nan 0.000 0.434 369 G N 3.953 112.699 108.800 -0.090 0.000 2.649 369 G HA2 0.073 4.019 3.960 -0.023 0.000 0.078 369 G HA3 0.073 4.019 3.960 -0.023 0.000 0.078 369 G C 0.147 174.976 174.900 -0.119 0.000 1.110 369 G CA -0.302 44.796 45.100 -0.003 0.000 1.269 369 G HN 0.510 nan 8.290 nan 0.000 0.581 370 L N 1.430 122.467 121.223 -0.311 0.000 2.191 370 L HA 0.161 4.487 4.340 -0.023 0.000 0.212 370 L C 1.004 177.725 176.870 -0.248 0.000 1.103 370 L CA 1.106 55.678 54.840 -0.447 0.000 0.769 370 L CB -0.296 41.421 42.059 -0.570 0.000 0.908 370 L HN 0.380 nan 8.230 nan 0.000 0.438 371 E N -1.036 119.014 120.200 -0.250 0.000 2.242 371 E HA 0.058 4.394 4.350 -0.023 0.000 0.275 371 E C 0.282 176.663 176.600 -0.364 0.000 1.002 371 E CA -0.458 55.752 56.400 -0.318 0.000 0.841 371 E CB 1.190 30.797 29.700 -0.155 0.000 1.109 371 E HN -0.004 nan 8.360 nan 0.000 0.394 372 F N 2.112 121.592 119.950 -0.784 0.000 2.146 372 F HA -0.062 4.459 4.527 -0.010 0.000 0.298 372 F C 1.006 176.668 175.800 -0.230 0.000 1.096 372 F CA 1.045 58.777 58.000 -0.446 0.000 1.275 372 F CB 0.498 39.240 39.000 -0.431 0.000 1.008 372 F HN 0.214 nan 8.300 nan 0.000 0.480 373 R N 1.011 121.270 120.500 -0.402 0.000 2.539 373 R HA 0.087 4.413 4.340 -0.023 0.000 0.295 373 R C -1.665 174.550 176.300 -0.143 0.000 1.138 373 R CA -0.676 55.200 56.100 -0.374 0.000 0.936 373 R CB 0.540 30.623 30.300 -0.362 0.000 1.182 373 R HN -0.011 nan 8.270 nan 0.000 0.459 374 D N 2.618 122.963 120.400 -0.093 0.000 2.344 374 D HA -0.017 4.609 4.640 -0.023 0.000 0.253 374 D C 1.018 177.354 176.300 0.060 0.000 1.255 374 D CA 0.258 54.272 54.000 0.024 0.000 0.894 374 D CB 1.425 42.267 40.800 0.069 0.000 1.067 374 D HN 0.619 nan 8.370 nan 0.000 0.492 375 S N 2.909 118.644 115.700 0.059 0.000 2.474 375 S HA -0.138 4.318 4.470 -0.023 0.000 0.235 375 S C 1.107 175.762 174.600 0.091 0.000 0.997 375 S CA 0.543 58.778 58.200 0.058 0.000 0.949 375 S CB -0.267 62.961 63.200 0.047 0.000 0.766 375 S HN 0.491 nan 8.310 nan 0.000 0.517 376 N N -0.018 118.754 118.700 0.121 0.000 2.370 376 N HA 0.273 4.999 4.740 -0.023 0.000 0.198 376 N C -0.603 174.976 175.510 0.115 0.000 1.156 376 N CA 0.068 53.212 53.050 0.157 0.000 0.839 376 N CB 0.149 38.721 38.487 0.141 0.000 0.989 376 N HN 0.370 nan 8.380 nan 0.000 0.468 377 F N 0.954 120.899 119.950 -0.009 0.000 2.514 377 F HA 0.403 4.916 4.527 -0.023 0.000 0.374 377 F C -0.943 174.850 175.800 -0.012 0.000 1.532 377 F CA -0.950 57.033 58.000 -0.029 0.000 1.082 377 F CB 0.156 39.159 39.000 0.004 0.000 1.610 377 F HN -0.208 nan 8.300 nan 0.000 0.531 378 I N 2.219 122.893 120.570 0.174 0.000 2.428 378 I HA 0.158 4.315 4.170 -0.023 0.000 0.289 378 I C 0.271 176.442 176.117 0.090 0.000 1.019 378 I CA -0.500 60.859 61.300 0.099 0.000 1.351 378 I CB 1.287 39.291 38.000 0.006 0.000 1.412 378 I HN 0.061 nan 8.210 nan 0.000 0.513 379 L N 7.163 128.440 121.223 0.091 0.000 2.384 379 L HA 0.166 4.492 4.340 -0.023 0.000 0.258 379 L C -0.230 176.629 176.870 -0.019 0.000 1.266 379 L CA -0.249 54.636 54.840 0.075 0.000 1.162 379 L CB -1.402 40.706 42.059 0.083 0.000 1.375 379 L HN 0.725 nan 8.230 nan 0.000 0.420 380 N N -0.416 118.208 118.700 -0.128 0.000 3.102 380 N HA 0.218 4.944 4.740 -0.023 0.000 0.299 380 N C 0.486 175.847 175.510 -0.248 0.000 1.482 380 N CA -0.712 52.102 53.050 -0.394 0.000 0.785 380 N CB 0.962 39.212 38.487 -0.394 0.000 1.680 380 N HN -0.113 nan 8.380 nan 0.000 0.594 381 V N -2.967 116.768 119.914 -0.298 0.000 3.141 381 V HA 0.113 4.219 4.120 -0.023 0.000 0.265 381 V C 1.351 177.407 176.094 -0.063 0.000 1.126 381 V CA 1.117 63.366 62.300 -0.085 0.000 1.141 381 V CB -0.952 30.861 31.823 -0.016 0.000 0.743 381 V HN 0.593 nan 8.190 nan 0.000 0.492 382 K N 1.073 121.422 120.400 -0.085 0.000 2.366 382 K HA 0.072 4.378 4.320 -0.023 0.000 0.198 382 K C 0.872 177.464 176.600 -0.014 0.000 1.044 382 K CA 0.450 56.719 56.287 -0.030 0.000 0.973 382 K CB -0.069 32.417 32.500 -0.023 0.000 0.767 382 K HN 0.469 nan 8.250 nan 0.000 0.475 383 N N 1.615 120.246 118.700 -0.115 0.000 2.589 383 N HA -0.001 4.725 4.740 -0.023 0.000 0.232 383 N C -1.365 173.954 175.510 -0.319 0.000 1.015 383 N CA 0.088 52.947 53.050 -0.318 0.000 0.931 383 N CB 1.143 39.333 38.487 -0.495 0.000 1.150 383 N HN -0.055 nan 8.380 nan 0.000 0.512 384 D N 2.380 122.668 120.400 -0.187 0.000 2.696 384 D HA 0.089 4.715 4.640 -0.023 0.000 0.269 384 D C 0.102 176.362 176.300 -0.068 0.000 1.319 384 D CA -0.204 53.726 54.000 -0.116 0.000 0.826 384 D CB -0.072 40.715 40.800 -0.021 0.000 1.086 384 D HN 0.618 nan 8.370 nan 0.000 0.481 385 Y N -2.233 117.995 120.300 -0.119 0.000 2.527 385 Y HA 0.529 5.064 4.550 -0.024 0.000 0.247 385 Y C 0.074 175.875 175.900 -0.166 0.000 1.138 385 Y CA -0.734 57.294 58.100 -0.120 0.000 1.228 385 Y CB 0.116 38.513 38.460 -0.106 0.000 1.252 385 Y HN -0.262 nan 8.280 nan 0.000 0.531 386 R N 1.834 122.051 120.500 -0.470 0.000 2.711 386 R HA 0.487 4.813 4.340 -0.023 0.000 0.284 386 R C -0.976 175.137 176.300 -0.311 0.000 0.968 386 R CA -0.853 54.972 56.100 -0.459 0.000 0.924 386 R CB 1.984 31.651 30.300 -1.055 0.000 1.162 386 R HN 0.243 nan 8.270 nan 0.000 0.465 387 K N 1.989 122.313 120.400 -0.128 0.000 2.159 387 K HA 0.444 4.750 4.320 -0.023 0.000 0.266 387 K C 0.242 176.952 176.600 0.184 0.000 0.975 387 K CA -0.641 55.649 56.287 0.005 0.000 0.865 387 K CB 1.649 34.167 32.500 0.030 0.000 1.087 387 K HN 0.402 nan 8.250 nan 0.000 0.446 388 I N 2.970 123.705 120.570 0.275 0.000 2.683 388 I HA -0.112 4.044 4.170 -0.023 0.000 0.286 388 I C 0.411 176.676 176.117 0.247 0.000 1.175 388 I CA 0.731 62.276 61.300 0.407 0.000 1.429 388 I CB 0.264 38.428 38.000 0.273 0.000 1.371 388 I HN 0.403 nan 8.210 nan 0.000 0.569 389 Q N 5.698 125.643 119.800 0.242 0.000 2.387 389 Q HA 0.482 4.808 4.340 -0.023 0.000 0.273 389 Q C -0.758 175.308 176.000 0.112 0.000 1.089 389 Q CA -1.091 54.800 55.803 0.146 0.000 0.824 389 Q CB 2.335 31.152 28.738 0.131 0.000 1.367 389 Q HN 0.502 nan 8.270 nan 0.000 0.443 390 R N -0.082 120.466 120.500 0.080 0.000 2.640 390 R HA 0.154 4.480 4.340 -0.023 0.000 0.270 390 R C 0.873 177.200 176.300 0.044 0.000 1.024 390 R CA 1.360 57.495 56.100 0.058 0.000 1.085 390 R CB 0.053 30.380 30.300 0.045 0.000 0.963 390 R HN 1.025 nan 8.270 nan 0.000 0.426 391 G N 1.820 110.635 108.800 0.025 0.000 2.217 391 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.246 391 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.246 391 G C -0.235 174.641 174.900 -0.041 0.000 0.990 391 G CA 0.042 45.144 45.100 0.004 0.000 0.627 391 G HN 0.610 nan 8.290 nan 0.000 0.522 392 D N 0.130 120.489 120.400 -0.068 0.000 2.414 392 D HA 0.468 5.094 4.640 -0.023 0.000 0.242 392 D C 0.370 176.456 176.300 -0.357 0.000 1.129 392 D CA 0.286 54.118 54.000 -0.280 0.000 0.885 392 D CB 1.359 41.951 40.800 -0.347 0.000 1.198 392 D HN 0.354 nan 8.370 nan 0.000 0.437 393 C N 3.263 122.236 119.300 -0.546 0.000 2.455 393 C HA 0.685 5.131 4.460 -0.023 0.000 0.320 393 C C -1.189 173.380 174.990 -0.702 0.000 1.226 393 C CA -0.633 58.148 59.018 -0.394 0.000 1.569 393 C CB -0.597 27.033 27.740 -0.182 0.000 2.200 393 C HN 0.451 nan 8.230 nan 0.000 0.491 394 F N 3.698 123.563 119.950 -0.141 0.000 2.551 394 F HA 0.390 4.903 4.527 -0.024 0.000 0.316 394 F C 0.220 175.961 175.800 -0.099 0.000 1.089 394 F CA -0.546 57.359 58.000 -0.158 0.000 0.915 394 F CB 1.219 40.121 39.000 -0.163 0.000 1.186 394 F HN 0.579 nan 8.300 nan 0.000 0.456 395 N N 3.355 122.099 118.700 0.074 0.000 2.439 395 N HA 0.206 4.932 4.740 -0.023 0.000 0.243 395 N C -1.203 174.359 175.510 0.086 0.000 1.088 395 N CA -0.138 52.945 53.050 0.055 0.000 0.940 395 N CB 0.168 38.616 38.487 -0.066 0.000 1.180 395 N HN 0.366 nan 8.380 nan 0.000 0.505 396 I N 2.205 122.835 120.570 0.101 0.000 2.291 396 I HA 0.200 4.356 4.170 -0.023 0.000 0.290 396 I C 0.204 176.380 176.117 0.098 0.000 1.050 396 I CA -0.346 61.020 61.300 0.111 0.000 1.245 396 I CB -0.099 37.963 38.000 0.103 0.000 1.405 396 I HN 0.426 nan 8.210 nan 0.000 0.478 397 S N 8.199 123.951 115.700 0.087 0.000 2.672 397 S HA 0.834 5.290 4.470 -0.023 0.000 0.291 397 S C -0.820 173.785 174.600 0.008 0.000 1.145 397 S CA -0.441 57.737 58.200 -0.036 0.000 1.013 397 S CB 0.757 63.951 63.200 -0.010 0.000 1.017 397 S HN 0.404 nan 8.310 nan 0.000 0.487 398 F N 1.558 121.468 119.950 -0.067 0.000 2.745 398 F HA 0.982 5.496 4.527 -0.021 0.000 0.316 398 F C -0.056 175.625 175.800 -0.198 0.000 1.155 398 F CA -0.424 57.443 58.000 -0.222 0.000 0.937 398 F CB 0.845 39.744 39.000 -0.169 0.000 1.361 398 F HN 0.832 nan 8.300 nan 0.000 0.472 399 G N -0.151 108.583 108.800 -0.109 0.000 2.430 399 G HA2 0.545 4.491 3.960 -0.023 0.000 0.300 399 G HA3 0.545 4.491 3.960 -0.023 0.000 0.300 399 G C -2.662 172.042 174.900 -0.327 0.000 1.330 399 G CA -1.013 44.044 45.100 -0.072 0.000 0.813 399 G HN 0.648 nan 8.290 nan 0.000 0.487 400 F N 0.660 120.720 119.950 0.183 0.000 2.547 400 F HA 0.603 5.116 4.527 -0.023 0.000 0.316 400 F C 0.103 175.918 175.800 0.025 0.000 1.121 400 F CA -0.886 57.208 58.000 0.156 0.000 0.911 400 F CB 2.666 41.782 39.000 0.193 0.000 1.179 400 F HN 0.424 nan 8.300 nan 0.000 0.443 401 N N 1.380 120.175 118.700 0.159 0.000 2.471 401 N HA 0.386 5.112 4.740 -0.023 0.000 0.288 401 N C -0.350 175.179 175.510 0.032 0.000 1.220 401 N CA -0.499 52.589 53.050 0.064 0.000 0.893 401 N CB 0.885 39.416 38.487 0.072 0.000 1.256 401 N HN 0.579 nan 8.380 nan 0.000 0.534 402 N N -0.143 118.561 118.700 0.007 0.000 2.735 402 N HA -0.200 4.527 4.740 -0.023 0.000 0.248 402 N C -0.901 174.554 175.510 -0.092 0.000 1.083 402 N CA 0.527 53.575 53.050 -0.003 0.000 0.703 402 N CB -1.672 36.835 38.487 0.034 0.000 1.005 402 N HN 0.470 nan 8.380 nan 0.000 0.550 403 L N 0.248 121.302 121.223 -0.281 0.000 2.397 403 L HA 0.200 4.526 4.340 -0.023 0.000 0.271 403 L C 1.138 177.784 176.870 -0.374 0.000 1.148 403 L CA -0.072 54.477 54.840 -0.484 0.000 0.825 403 L CB 0.635 42.041 42.059 -1.087 0.000 1.117 403 L HN -0.183 nan 8.230 nan 0.000 0.456 404 K N 2.079 122.394 120.400 -0.141 0.000 2.227 404 K HA 0.193 4.499 4.320 -0.023 0.000 0.280 404 K C -0.903 175.844 176.600 0.245 0.000 1.041 404 K CA -0.525 55.791 56.287 0.049 0.000 0.905 404 K CB 1.335 33.860 32.500 0.041 0.000 1.068 404 K HN 0.407 nan 8.250 nan 0.000 0.470 405 D N 1.333 121.921 120.400 0.313 0.000 2.274 405 D HA 0.031 4.657 4.640 -0.023 0.000 0.239 405 D C 1.024 177.418 176.300 0.156 0.000 1.104 405 D CA -0.110 54.064 54.000 0.289 0.000 0.840 405 D CB 1.167 42.127 40.800 0.267 0.000 1.100 405 D HN 0.463 nan 8.370 nan 0.000 0.477 406 S N 3.136 118.907 115.700 0.118 0.000 2.481 406 S HA -0.116 4.340 4.470 -0.023 0.000 0.231 406 S C 1.170 175.812 174.600 0.071 0.000 0.996 406 S CA 0.563 58.811 58.200 0.080 0.000 0.942 406 S CB 0.112 63.350 63.200 0.063 0.000 0.768 406 S HN 0.436 nan 8.310 nan 0.000 0.520 407 Q N 0.685 120.530 119.800 0.074 0.000 2.319 407 Q HA 0.390 4.716 4.340 -0.023 0.000 0.209 407 Q C 0.428 176.476 176.000 0.079 0.000 0.884 407 Q CA 0.171 56.013 55.803 0.066 0.000 0.938 407 Q CB 0.791 29.561 28.738 0.054 0.000 1.098 407 Q HN 0.576 nan 8.270 nan 0.000 0.517 408 S N -1.395 114.362 115.700 0.095 0.000 2.595 408 S HA 0.636 5.092 4.470 -0.023 0.000 0.281 408 S C 0.183 174.841 174.600 0.096 0.000 1.117 408 S CA -0.005 58.259 58.200 0.107 0.000 0.873 408 S CB 1.647 64.928 63.200 0.135 0.000 1.108 408 S HN 0.057 nan 8.310 nan 0.000 0.477 409 A N 2.552 125.421 122.820 0.081 0.000 2.066 409 A HA 0.181 4.487 4.320 -0.023 0.000 0.218 409 A C 0.546 178.162 177.584 0.054 0.000 1.157 409 A CA 0.643 52.715 52.037 0.059 0.000 0.670 409 A CB -0.583 18.442 19.000 0.042 0.000 0.804 409 A HN 0.752 nan 8.150 nan 0.000 0.453 410 N N 1.458 120.195 118.700 0.063 0.000 2.455 410 N HA 0.149 4.875 4.740 -0.023 0.000 0.280 410 N C -0.629 174.984 175.510 0.172 0.000 1.055 410 N CA -0.221 52.874 53.050 0.075 0.000 0.961 410 N CB 0.394 38.890 38.487 0.016 0.000 1.121 410 N HN 0.381 nan 8.380 nan 0.000 0.476 411 N N 0.640 119.441 118.700 0.169 0.000 2.297 411 N HA 0.021 4.747 4.740 -0.023 0.000 0.232 411 N C -0.603 175.103 175.510 0.326 0.000 1.311 411 N CA 0.406 53.571 53.050 0.192 0.000 0.897 411 N CB 0.445 39.000 38.487 0.113 0.000 1.137 411 N HN 0.552 nan 8.380 nan 0.000 0.449 412 Y N -2.058 118.301 120.300 0.099 0.000 2.634 412 Y HA 0.799 5.335 4.550 -0.024 0.000 0.340 412 Y C -1.274 174.482 175.900 -0.241 0.000 1.058 412 Y CA -1.215 56.841 58.100 -0.073 0.000 1.081 412 Y CB 0.954 39.389 38.460 -0.042 0.000 1.295 412 Y HN 0.470 nan 8.280 nan 0.000 0.487 413 A N 1.713 124.220 122.820 -0.521 0.000 2.515 413 A HA 0.863 5.169 4.320 -0.023 0.000 0.296 413 A C -2.052 175.462 177.584 -0.117 0.000 1.094 413 A CA -1.007 50.809 52.037 -0.369 0.000 0.718 413 A CB 1.612 20.335 19.000 -0.461 0.000 1.307 413 A HN 0.807 nan 8.150 nan 0.000 0.408 414 L N 0.648 121.917 121.223 0.077 0.000 2.410 414 L HA 0.688 5.014 4.340 -0.023 0.000 0.270 414 L C -0.470 176.491 176.870 0.151 0.000 0.983 414 L CA -0.278 54.678 54.840 0.194 0.000 0.822 414 L CB 2.249 44.523 42.059 0.358 0.000 1.285 414 L HN 0.876 nan 8.230 nan 0.000 0.409 415 Q N 2.859 122.709 119.800 0.084 0.000 2.340 415 Q HA 0.703 5.029 4.340 -0.023 0.000 0.276 415 Q C -2.129 173.818 176.000 -0.087 0.000 1.048 415 Q CA -0.739 55.051 55.803 -0.022 0.000 0.832 415 Q CB 3.271 32.006 28.738 -0.005 0.000 1.373 415 Q HN 0.508 nan 8.270 nan 0.000 0.409 416 L N 2.329 123.379 121.223 -0.287 0.000 2.493 416 L HA 0.923 5.249 4.340 -0.023 0.000 0.265 416 L C -2.037 174.604 176.870 -0.381 0.000 0.954 416 L CA -0.064 54.588 54.840 -0.315 0.000 0.844 416 L CB 2.179 43.996 42.059 -0.403 0.000 1.302 416 L HN 0.699 nan 8.230 nan 0.000 0.405 417 A N 3.262 126.002 122.820 -0.132 0.000 2.486 417 A HA 0.861 5.167 4.320 -0.023 0.000 0.300 417 A C -1.720 175.920 177.584 0.093 0.000 1.048 417 A CA -0.557 51.460 52.037 -0.034 0.000 0.696 417 A CB 1.435 20.454 19.000 0.031 0.000 1.278 417 A HN 0.634 nan 8.150 nan 0.000 0.405 418 D N 0.567 121.056 120.400 0.148 0.000 2.661 418 D HA 0.451 5.077 4.640 -0.023 0.000 0.228 418 D C -0.981 175.427 176.300 0.179 0.000 1.183 418 D CA -0.065 54.076 54.000 0.235 0.000 0.844 418 D CB 2.362 43.427 40.800 0.441 0.000 1.555 418 D HN 0.402 nan 8.370 nan 0.000 0.453 419 T N 0.829 115.490 114.554 0.179 0.000 2.749 419 T HA 0.403 4.739 4.350 -0.023 0.000 0.295 419 T C 0.047 174.781 174.700 0.057 0.000 0.936 419 T CA -0.369 61.803 62.100 0.120 0.000 1.060 419 T CB 0.840 69.790 68.868 0.136 0.000 0.904 419 T HN 0.018 nan 8.240 nan 0.000 0.500 420 V N 4.010 123.920 119.914 -0.007 0.000 2.487 420 V HA 0.422 4.528 4.120 -0.023 0.000 0.298 420 V C -0.236 175.841 176.094 -0.030 0.000 1.028 420 V CA -0.934 61.289 62.300 -0.128 0.000 0.860 420 V CB 1.808 33.468 31.823 -0.272 0.000 0.991 420 V HN 0.724 nan 8.190 nan 0.000 0.427 421 Q N 4.268 124.039 119.800 -0.047 0.000 2.278 421 Q HA 0.538 4.864 4.340 -0.023 0.000 0.257 421 Q C -0.839 175.157 176.000 -0.008 0.000 0.928 421 Q CA -0.166 55.623 55.803 -0.023 0.000 0.932 421 Q CB 1.340 30.063 28.738 -0.025 0.000 1.221 421 Q HN 0.708 nan 8.270 nan 0.000 0.434 422 I N 7.357 127.943 120.570 0.027 0.000 2.322 422 I HA 0.280 4.436 4.170 -0.023 0.000 0.292 422 I C -1.970 174.155 176.117 0.014 0.000 1.060 422 I CA -2.160 59.162 61.300 0.037 0.000 1.309 422 I CB 0.908 38.967 38.000 0.098 0.000 1.415 422 I HN 0.511 nan 8.210 nan 0.000 0.492 423 P HA -0.007 nan 4.420 nan 0.000 0.269 423 P C 0.643 177.950 177.300 0.011 0.000 1.215 423 P CA -0.391 62.711 63.100 0.003 0.000 0.780 423 P CB 0.735 32.437 31.700 0.003 0.000 0.898 424 L N 0.615 121.843 121.223 0.008 0.000 2.141 424 L HA -0.041 4.285 4.340 -0.023 0.000 0.209 424 L C 0.955 177.835 176.870 0.016 0.000 1.094 424 L CA 1.614 56.463 54.840 0.015 0.000 0.763 424 L CB -1.292 40.775 42.059 0.013 0.000 0.908 424 L HN 0.445 nan 8.230 nan 0.000 0.437 425 D N 0.180 120.587 120.400 0.011 0.000 2.343 425 D HA -0.038 4.588 4.640 -0.023 0.000 0.255 425 D C 0.922 177.229 176.300 0.013 0.000 1.187 425 D CA 0.034 54.041 54.000 0.011 0.000 0.875 425 D CB 1.041 41.845 40.800 0.007 0.000 1.136 425 D HN 0.297 nan 8.370 nan 0.000 0.469 426 E N 1.358 121.566 120.200 0.014 0.000 2.171 426 E HA -0.211 4.125 4.350 -0.023 0.000 0.197 426 E C 1.709 178.315 176.600 0.011 0.000 0.997 426 E CA 1.502 57.910 56.400 0.014 0.000 0.810 426 E CB 0.072 29.781 29.700 0.014 0.000 0.738 426 E HN 0.611 nan 8.360 nan 0.000 0.467 427 T N -1.400 113.160 114.554 0.010 0.000 3.067 427 T HA 0.010 4.346 4.350 -0.023 0.000 0.257 427 T C 0.736 175.441 174.700 0.008 0.000 1.105 427 T CA 0.072 62.177 62.100 0.008 0.000 1.104 427 T CB 0.237 69.109 68.868 0.007 0.000 0.925 427 T HN -0.112 nan 8.240 nan 0.000 0.498 428 E N 3.314 123.519 120.200 0.008 0.000 2.249 428 E HA 0.350 4.686 4.350 -0.023 0.000 0.280 428 E C -2.293 174.312 176.600 0.008 0.000 1.016 428 E CA -2.155 54.251 56.400 0.009 0.000 0.830 428 E CB 1.445 31.150 29.700 0.008 0.000 1.081 428 E HN 0.379 nan 8.360 nan 0.000 0.395 429 P HA 0.276 nan 4.420 nan 0.000 0.276 429 P C -2.622 174.675 177.300 -0.005 0.000 1.261 429 P CA -1.683 61.420 63.100 0.004 0.000 0.800 429 P CB -0.399 31.310 31.700 0.014 0.000 1.066 430 P HA 0.097 nan 4.420 nan 0.000 0.264 430 P C -0.104 177.149 177.300 -0.078 0.000 1.183 430 P CA 0.511 63.568 63.100 -0.072 0.000 0.763 430 P CB 0.272 31.892 31.700 -0.133 0.000 0.807 431 R N 3.613 124.065 120.500 -0.080 0.000 2.343 431 R HA 0.367 4.693 4.340 -0.023 0.000 0.320 431 R C -0.859 175.412 176.300 -0.048 0.000 0.956 431 R CA -0.696 55.399 56.100 -0.009 0.000 0.836 431 R CB 0.259 30.567 30.300 0.014 0.000 1.151 431 R HN 0.239 nan 8.270 nan 0.000 0.450 432 F N 5.228 125.201 119.950 0.038 0.000 2.506 432 F HA 0.082 4.594 4.527 -0.025 0.000 0.371 432 F C 1.276 177.105 175.800 0.049 0.000 1.078 432 F CA -0.013 58.017 58.000 0.050 0.000 1.195 432 F CB 0.877 39.906 39.000 0.048 0.000 1.099 432 F HN 0.484 nan 8.300 nan 0.000 0.548 433 L N 1.499 122.831 121.223 0.182 0.000 2.249 433 L HA 0.033 4.359 4.340 -0.023 0.000 0.207 433 L C 1.042 178.013 176.870 0.168 0.000 1.090 433 L CA 0.404 55.327 54.840 0.138 0.000 0.802 433 L CB -0.490 41.626 42.059 0.095 0.000 0.947 433 L HN 0.563 nan 8.230 nan 0.000 0.453 434 T N -2.554 112.134 114.554 0.223 0.000 2.771 434 T HA 0.267 4.603 4.350 -0.023 0.000 0.291 434 T C 0.460 175.297 174.700 0.227 0.000 0.954 434 T CA -0.605 61.630 62.100 0.225 0.000 1.045 434 T CB 1.320 70.331 68.868 0.237 0.000 0.917 434 T HN 0.056 nan 8.240 nan 0.000 0.484 435 N N 0.894 119.702 118.700 0.181 0.000 2.160 435 N HA 0.044 4.770 4.740 -0.023 0.000 0.226 435 N C -0.437 175.139 175.510 0.111 0.000 1.256 435 N CA -0.311 52.804 53.050 0.109 0.000 0.890 435 N CB 0.390 38.925 38.487 0.080 0.000 1.116 435 N HN 0.740 nan 8.380 nan 0.000 0.517 436 Y N 2.757 123.104 120.300 0.078 0.000 2.805 436 Y HA -0.085 4.455 4.550 -0.017 0.000 0.337 436 Y C 1.241 177.184 175.900 0.071 0.000 1.252 436 Y CA 0.535 58.691 58.100 0.092 0.000 1.515 436 Y CB 0.420 38.964 38.460 0.140 0.000 1.305 436 Y HN -0.140 nan 8.280 nan 0.000 0.600 437 T N 5.727 119.874 114.554 -0.678 0.000 2.939 437 T HA -0.000 4.336 4.350 -0.023 0.000 0.312 437 T C 0.674 175.265 174.700 -0.181 0.000 1.064 437 T CA 0.497 62.349 62.100 -0.412 0.000 1.136 437 T CB 0.062 68.674 68.868 -0.426 0.000 1.035 437 T HN 0.843 nan 8.240 nan 0.000 0.538 438 K N 2.809 123.172 120.400 -0.062 0.000 2.447 438 K HA 0.476 4.782 4.320 -0.023 0.000 0.205 438 K C 0.479 177.152 176.600 0.122 0.000 1.059 438 K CA -0.502 55.825 56.287 0.066 0.000 1.065 438 K CB 0.470 33.010 32.500 0.067 0.000 0.885 438 K HN 0.502 nan 8.250 nan 0.000 0.545 439 A N 2.411 125.245 122.820 0.022 0.000 2.546 439 A HA 0.017 4.323 4.320 -0.023 0.000 0.243 439 A C 1.175 178.788 177.584 0.048 0.000 1.063 439 A CA -0.056 52.005 52.037 0.040 0.000 0.757 439 A CB 0.501 19.488 19.000 -0.021 0.000 0.991 439 A HN 0.445 nan 8.150 nan 0.000 0.503 440 K N 1.798 122.266 120.400 0.113 0.000 2.063 440 K HA -0.179 4.127 4.320 -0.023 0.000 0.208 440 K C 2.025 178.571 176.600 -0.090 0.000 1.048 440 K CA 2.022 58.309 56.287 0.000 0.000 0.928 440 K CB -0.138 32.435 32.500 0.122 0.000 0.713 440 K HN 0.891 nan 8.250 nan 0.000 0.442 441 S N -0.136 115.536 115.700 -0.047 0.000 2.481 441 S HA -0.062 4.394 4.470 -0.023 0.000 0.231 441 S C 1.591 176.105 174.600 -0.144 0.000 0.996 441 S CA 0.537 58.694 58.200 -0.071 0.000 0.942 441 S CB 0.115 63.291 63.200 -0.039 0.000 0.768 441 S HN 0.296 nan 8.310 nan 0.000 0.520 442 Q N 0.445 120.164 119.800 -0.135 0.000 2.356 442 Q HA 0.292 4.618 4.340 -0.023 0.000 0.205 442 Q C 1.328 177.239 176.000 -0.149 0.000 0.901 442 Q CA 0.376 56.092 55.803 -0.145 0.000 0.938 442 Q CB 0.354 29.034 28.738 -0.096 0.000 1.081 442 Q HN 0.884 nan 8.270 nan 0.000 0.517 443 I N -4.221 116.245 120.570 -0.174 0.000 4.154 443 I HA 0.276 4.432 4.170 -0.023 0.000 0.334 443 I C 0.193 176.178 176.117 -0.219 0.000 1.371 443 I CA -0.348 60.958 61.300 0.009 0.000 1.110 443 I CB 0.679 38.690 38.000 0.020 0.000 1.085 443 I HN -0.313 nan 8.210 nan 0.000 0.398 444 S N 1.162 116.549 115.700 -0.523 0.000 2.508 444 S HA 0.735 5.191 4.470 -0.023 0.000 0.284 444 S C -0.811 173.238 174.600 -0.918 0.000 1.192 444 S CA -0.111 57.767 58.200 -0.536 0.000 1.070 444 S CB 0.667 63.672 63.200 -0.325 0.000 1.004 444 S HN 0.185 nan 8.310 nan 0.000 0.493 445 F N 1.383 121.095 119.950 -0.396 0.000 2.578 445 F HA 0.508 5.022 4.527 -0.021 0.000 0.311 445 F C -1.069 174.371 175.800 -0.600 0.000 1.094 445 F CA -0.914 56.879 58.000 -0.345 0.000 0.923 445 F CB 1.428 40.359 39.000 -0.116 0.000 1.230 445 F HN 0.439 nan 8.300 nan 0.000 0.450 446 Y N 2.292 122.543 120.300 -0.082 0.000 2.326 446 Y HA 0.605 5.142 4.550 -0.022 0.000 0.329 446 Y C -0.855 174.891 175.900 -0.257 0.000 0.973 446 Y CA -1.203 56.853 58.100 -0.073 0.000 1.162 446 Y CB 1.248 39.674 38.460 -0.056 0.000 1.147 446 Y HN 0.398 nan 8.280 nan 0.000 0.456 447 F N 0.000 120.042 119.950 0.153 0.000 2.286 447 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 447 F CA 0.000 58.052 58.000 0.087 0.000 1.383 447 F CB 0.000 39.018 39.000 0.031 0.000 1.145 447 F HN 0.000 nan 8.300 nan 0.000 0.574