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 1vqw_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.878 176.870 0.013 0.000 1.165 3 L CA 0.000 54.844 54.840 0.007 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 4 P HA -0.255 nan 4.420 nan 0.000 0.226 4 P C 0.280 177.610 177.300 0.050 0.000 0.981 4 P CA 1.816 64.942 63.100 0.044 0.000 1.055 4 P CB -0.174 31.547 31.700 0.035 0.000 0.721 5 T N 1.205 115.781 114.554 0.038 0.000 2.933 5 T HA 0.184 4.534 4.350 0.001 0.000 0.263 5 T C 0.632 175.367 174.700 0.059 0.000 0.925 5 T CA 0.219 62.347 62.100 0.047 0.000 1.156 5 T CB -1.204 67.681 68.868 0.028 0.000 0.916 5 T HN 0.010 nan 8.240 nan 0.000 0.601 6 I N 3.661 124.294 120.570 0.105 0.000 2.395 6 I HA 0.311 4.481 4.170 0.001 0.000 0.289 6 I C 1.318 177.585 176.117 0.250 0.000 1.023 6 I CA -0.491 60.872 61.300 0.105 0.000 1.350 6 I CB 1.064 39.070 38.000 0.010 0.000 1.409 6 I HN 0.401 nan 8.210 nan 0.000 0.507 7 R N 3.782 124.381 120.500 0.165 0.000 2.444 7 R HA 0.256 4.597 4.340 0.001 0.000 0.201 7 R C -0.165 176.233 176.300 0.164 0.000 0.861 7 R CA 0.245 56.470 56.100 0.207 0.000 1.034 7 R CB 0.206 30.566 30.300 0.101 0.000 1.347 7 R HN 0.458 nan 8.270 nan 0.000 0.659 8 K N 1.443 121.891 120.400 0.080 0.000 2.425 8 K HA 0.513 4.833 4.320 0.001 0.000 0.259 8 K C -0.586 176.128 176.600 0.190 0.000 0.978 8 K CA -0.190 56.164 56.287 0.112 0.000 0.883 8 K CB 2.041 34.539 32.500 -0.003 0.000 1.110 8 K HN -0.099 nan 8.250 nan 0.000 0.436 9 I N 2.128 122.769 120.570 0.117 0.000 2.441 9 I HA 0.436 4.607 4.170 0.001 0.000 0.295 9 I C -0.278 175.751 176.117 -0.146 0.000 0.994 9 I CA -0.855 60.389 61.300 -0.093 0.000 1.144 9 I CB 1.979 39.775 38.000 -0.340 0.000 1.314 9 I HN 0.578 nan 8.210 nan 0.000 0.445 10 A N 7.316 129.819 122.820 -0.528 0.000 2.337 10 A HA 0.853 5.173 4.320 0.001 0.000 0.329 10 A C -0.711 176.629 177.584 -0.407 0.000 1.146 10 A CA -0.477 51.083 52.037 -0.795 0.000 0.800 10 A CB 0.788 18.855 19.000 -1.555 0.000 1.220 10 A HN 0.664 nan 8.150 nan 0.000 0.472 11 I N 3.501 123.939 120.570 -0.220 0.000 2.410 11 I HA 0.257 4.427 4.170 0.001 0.000 0.286 11 I C -0.856 175.203 176.117 -0.096 0.000 1.009 11 I CA -0.562 60.642 61.300 -0.160 0.000 1.111 11 I CB 1.696 39.630 38.000 -0.111 0.000 1.262 11 I HN 0.418 nan 8.210 nan 0.000 0.443 12 I N 5.639 126.098 120.570 -0.184 0.000 2.291 12 I HA 0.541 4.711 4.170 0.001 0.000 0.292 12 I C 0.710 176.792 176.117 -0.058 0.000 1.064 12 I CA -0.161 61.053 61.300 -0.143 0.000 1.269 12 I CB -0.197 37.648 38.000 -0.259 0.000 1.418 12 I HN 0.818 nan 8.210 nan 0.000 0.485 13 G N 4.633 113.429 108.800 -0.006 0.000 2.885 13 G HA2 0.210 4.171 3.960 0.001 0.000 0.685 13 G HA3 0.210 4.171 3.960 0.001 0.000 0.685 13 G C -0.454 174.449 174.900 0.004 0.000 1.216 13 G CA -0.385 44.714 45.100 -0.001 0.000 0.790 13 G HN 0.907 nan 8.290 nan 0.000 0.631 14 A N 1.188 124.017 122.820 0.015 0.000 2.749 14 A HA 0.805 5.126 4.320 0.001 0.000 0.299 14 A C 1.182 178.803 177.584 0.061 0.000 1.105 14 A CA 1.080 53.133 52.037 0.027 0.000 0.987 14 A CB -0.111 18.900 19.000 0.018 0.000 1.180 14 A HN 2.113 nan 8.150 nan 0.000 0.528 15 G N -0.291 108.550 108.800 0.069 0.000 2.532 15 G HA2 0.478 4.438 3.960 0.001 0.000 0.291 15 G HA3 0.478 4.438 3.960 0.001 0.000 0.291 15 G C -1.436 173.533 174.900 0.116 0.000 1.349 15 G CA -1.368 43.801 45.100 0.114 0.000 1.038 15 G HN 0.049 nan 8.290 nan 0.000 0.518 16 P HA -0.151 nan 4.420 nan 0.000 0.218 16 P C 2.216 179.577 177.300 0.102 0.000 1.154 16 P CA 2.041 65.151 63.100 0.017 0.000 0.872 16 P CB 0.167 31.797 31.700 -0.116 0.000 0.790 17 S N -0.969 114.802 115.700 0.120 0.000 2.345 17 S HA -0.081 4.390 4.470 0.001 0.000 0.220 17 S C 2.206 176.838 174.600 0.054 0.000 1.031 17 S CA 1.565 59.830 58.200 0.107 0.000 0.996 17 S CB -1.468 61.792 63.200 0.099 0.000 0.882 17 S HN 0.274 nan 8.310 nan 0.000 0.445 18 G N 1.601 110.422 108.800 0.035 0.000 2.422 18 G HA2 -0.126 3.835 3.960 0.001 0.000 0.218 18 G HA3 -0.126 3.835 3.960 0.001 0.000 0.218 18 G C 1.345 176.241 174.900 -0.007 0.000 1.146 18 G CA 0.597 45.694 45.100 -0.005 0.000 0.769 18 G HN 0.417 nan 8.290 nan 0.000 0.547 19 L N -0.031 121.218 121.223 0.043 0.000 2.056 19 L HA -0.026 4.315 4.340 0.001 0.000 0.207 19 L C 2.808 179.713 176.870 0.058 0.000 1.078 19 L CA 0.608 55.485 54.840 0.062 0.000 0.749 19 L CB -0.543 41.630 42.059 0.190 0.000 0.901 19 L HN 0.163 nan 8.230 nan 0.000 0.433 20 V N -0.787 119.176 119.914 0.081 0.000 2.809 20 V HA -0.200 3.921 4.120 0.001 0.000 0.256 20 V C 2.342 178.393 176.094 -0.072 0.000 1.080 20 V CA 2.071 64.388 62.300 0.028 0.000 1.102 20 V CB -0.093 31.715 31.823 -0.026 0.000 0.705 20 V HN 0.485 nan 8.190 nan 0.000 0.475 21 T N 0.397 114.902 114.554 -0.081 0.000 2.812 21 T HA -0.036 4.315 4.350 0.001 0.000 0.264 21 T C 1.999 176.570 174.700 -0.216 0.000 1.042 21 T CA 1.461 63.470 62.100 -0.151 0.000 1.140 21 T CB -0.341 68.452 68.868 -0.125 0.000 0.870 21 T HN 0.645 nan 8.240 nan 0.000 0.445 22 A N 2.060 124.765 122.820 -0.192 0.000 1.877 22 A HA -0.117 4.204 4.320 0.001 0.000 0.216 22 A C 2.260 179.653 177.584 -0.319 0.000 1.186 22 A CA 1.408 53.300 52.037 -0.241 0.000 0.620 22 A CB -0.388 18.483 19.000 -0.215 0.000 0.822 22 A HN 0.413 nan 8.150 nan 0.000 0.443 23 K N -0.240 119.962 120.400 -0.330 0.000 2.032 23 K HA -0.120 4.200 4.320 0.001 0.000 0.209 23 K C 2.366 178.575 176.600 -0.651 0.000 1.048 23 K CA 1.245 57.308 56.287 -0.373 0.000 0.927 23 K CB -0.427 31.944 32.500 -0.216 0.000 0.712 23 K HN 0.436 nan 8.250 nan 0.000 0.441 24 A N 1.879 124.039 122.820 -1.101 0.000 1.883 24 A HA -0.157 4.163 4.320 0.001 0.000 0.217 24 A C 2.244 179.518 177.584 -0.517 0.000 1.186 24 A CA 1.325 52.480 52.037 -1.471 0.000 0.624 24 A CB -0.761 17.573 19.000 -1.111 0.000 0.822 24 A HN 0.155 nan 8.150 nan 0.000 0.444 25 L N -0.766 120.285 121.223 -0.288 0.000 1.989 25 L HA -0.214 4.126 4.340 0.001 0.000 0.211 25 L C 2.588 179.532 176.870 0.123 0.000 1.071 25 L CA 1.458 56.310 54.840 0.021 0.000 0.749 25 L CB -0.620 41.380 42.059 -0.099 0.000 0.890 25 L HN 0.381 nan 8.230 nan 0.000 0.431 26 L N -0.433 120.736 121.223 -0.090 0.000 2.191 26 L HA -0.169 4.172 4.340 0.001 0.000 0.212 26 L C 2.620 179.441 176.870 -0.082 0.000 1.103 26 L CA 0.869 55.646 54.840 -0.106 0.000 0.769 26 L CB -0.636 41.251 42.059 -0.287 0.000 0.908 26 L HN 0.245 nan 8.230 nan 0.000 0.438 27 A N -0.911 121.846 122.820 -0.106 0.000 2.168 27 A HA -0.088 4.232 4.320 0.001 0.000 0.215 27 A C 2.062 179.632 177.584 -0.023 0.000 1.152 27 A CA 0.788 52.803 52.037 -0.038 0.000 0.716 27 A CB -0.181 18.836 19.000 0.029 0.000 0.794 27 A HN 0.265 nan 8.150 nan 0.000 0.465 28 E N 0.107 120.280 120.200 -0.045 0.000 2.358 28 E HA -0.056 4.294 4.350 0.001 0.000 0.195 28 E C 0.008 176.496 176.600 -0.187 0.000 1.010 28 E CA 0.252 56.588 56.400 -0.107 0.000 0.856 28 E CB -0.033 29.568 29.700 -0.165 0.000 0.795 28 E HN 0.361 nan 8.360 nan 0.000 0.504 29 K N -1.074 119.231 120.400 -0.159 0.000 3.016 29 K HA -0.225 4.096 4.320 0.001 0.000 0.262 29 K C 0.509 176.970 176.600 -0.231 0.000 1.043 29 K CA 0.868 57.069 56.287 -0.142 0.000 0.761 29 K CB -2.123 30.325 32.500 -0.086 0.000 1.230 29 K HN 0.254 nan 8.250 nan 0.000 0.485 30 A N -0.935 121.603 122.820 -0.470 0.000 2.498 30 A HA 0.395 4.716 4.320 0.001 0.000 0.238 30 A C -0.069 177.178 177.584 -0.562 0.000 1.225 30 A CA -0.216 51.485 52.037 -0.559 0.000 0.978 30 A CB 0.485 19.069 19.000 -0.694 0.000 1.142 30 A HN 0.095 nan 8.150 nan 0.000 0.552 31 F N 0.372 120.322 119.950 -0.000 0.000 2.450 31 F HA 0.454 4.981 4.527 0.001 0.000 0.332 31 F C 0.564 176.366 175.800 0.004 0.000 1.093 31 F CA -1.347 56.655 58.000 0.003 0.000 1.003 31 F CB 1.128 40.130 39.000 0.004 0.000 1.151 31 F HN -0.024 nan 8.300 nan 0.000 0.474 32 D N 0.015 120.531 120.400 0.192 0.000 2.305 32 D HA -0.041 4.599 4.640 0.001 0.000 0.206 32 D C 0.189 176.565 176.300 0.127 0.000 0.974 32 D CA 0.928 54.998 54.000 0.115 0.000 0.871 32 D CB 0.522 41.366 40.800 0.074 0.000 0.947 32 D HN 0.516 nan 8.370 nan 0.000 0.516 33 Q N 0.718 120.609 119.800 0.152 0.000 2.263 33 Q HA 0.388 4.728 4.340 0.001 0.000 0.262 33 Q C -2.009 174.072 176.000 0.135 0.000 0.984 33 Q CA -0.370 55.520 55.803 0.145 0.000 0.813 33 Q CB 2.459 31.271 28.738 0.122 0.000 1.299 33 Q HN -0.225 nan 8.270 nan 0.000 0.428 34 V N 3.317 123.291 119.914 0.099 0.000 2.380 34 V HA 0.467 4.587 4.120 0.001 0.000 0.286 34 V C -0.543 175.577 176.094 0.043 0.000 1.015 34 V CA -0.423 61.875 62.300 -0.003 0.000 0.834 34 V CB 1.673 33.408 31.823 -0.146 0.000 1.009 34 V HN 0.777 nan 8.190 nan 0.000 0.428 35 T N 6.295 120.871 114.554 0.036 0.000 2.807 35 T HA 0.745 5.095 4.350 0.001 0.000 0.279 35 T C -0.521 174.097 174.700 -0.137 0.000 0.993 35 T CA -0.374 61.705 62.100 -0.034 0.000 0.970 35 T CB 1.542 70.414 68.868 0.007 0.000 0.950 35 T HN 0.246 nan 8.240 nan 0.000 0.441 36 L N 3.007 124.117 121.223 -0.189 0.000 2.325 36 L HA 0.647 4.988 4.340 0.001 0.000 0.278 36 L C -0.831 175.865 176.870 -0.290 0.000 1.023 36 L CA -0.435 54.323 54.840 -0.136 0.000 0.811 36 L CB 0.954 42.969 42.059 -0.074 0.000 1.249 36 L HN 0.591 nan 8.230 nan 0.000 0.431 37 F N 1.160 121.009 119.950 -0.170 0.000 2.482 37 F HA 0.599 5.127 4.527 0.001 0.000 0.331 37 F C -0.058 175.675 175.800 -0.113 0.000 1.115 37 F CA -0.630 57.272 58.000 -0.164 0.000 0.955 37 F CB 2.001 40.874 39.000 -0.213 0.000 1.136 37 F HN 0.345 nan 8.300 nan 0.000 0.452 38 E N 2.380 122.614 120.200 0.056 0.000 2.274 38 E HA 0.313 4.664 4.350 0.001 0.000 0.269 38 E C 0.135 176.721 176.600 -0.023 0.000 0.891 38 E CA -0.774 55.628 56.400 0.003 0.000 0.784 38 E CB 1.065 30.760 29.700 -0.009 0.000 1.225 38 E HN 0.629 nan 8.360 nan 0.000 0.412 39 R N 3.086 123.514 120.500 -0.121 0.000 2.115 39 R HA 0.161 4.502 4.340 0.001 0.000 0.230 39 R C 0.553 176.754 176.300 -0.165 0.000 1.111 39 R CA 0.344 56.306 56.100 -0.229 0.000 0.976 39 R CB -0.171 29.726 30.300 -0.672 0.000 0.870 39 R HN 0.221 nan 8.270 nan 0.000 0.445 40 R N 0.469 120.883 120.500 -0.143 0.000 2.707 40 R HA 0.109 4.449 4.340 0.001 0.000 0.270 40 R C 1.329 177.667 176.300 0.065 0.000 1.083 40 R CA 0.276 56.396 56.100 0.034 0.000 1.182 40 R CB 0.447 30.769 30.300 0.038 0.000 1.084 40 R HN 0.316 nan 8.270 nan 0.000 0.528 41 G N -0.124 108.734 108.800 0.097 0.000 2.650 41 G HA2 -0.102 3.859 3.960 0.001 0.000 0.214 41 G HA3 -0.102 3.859 3.960 0.001 0.000 0.214 41 G C -0.021 174.914 174.900 0.058 0.000 1.136 41 G CA 0.405 45.550 45.100 0.075 0.000 0.789 41 G HN 0.566 nan 8.290 nan 0.000 0.536 42 S N -0.380 115.359 115.700 0.065 0.000 2.588 42 S HA 0.738 5.208 4.470 0.001 0.000 0.275 42 S C -3.178 171.464 174.600 0.070 0.000 1.130 42 S CA -1.435 56.804 58.200 0.065 0.000 0.855 42 S CB 3.127 66.376 63.200 0.082 0.000 1.116 42 S HN -0.026 nan 8.310 nan 0.000 0.472 43 P HA 0.560 nan 4.420 nan 0.000 0.279 43 P C 0.800 178.178 177.300 0.130 0.000 1.282 43 P CA 0.450 63.600 63.100 0.083 0.000 0.788 43 P CB 0.389 32.131 31.700 0.071 0.000 1.139 44 G N -2.154 106.739 108.800 0.155 0.000 2.184 44 G HA2 0.010 3.971 3.960 0.001 0.000 0.206 44 G HA3 0.010 3.971 3.960 0.001 0.000 0.206 44 G C 0.679 175.751 174.900 0.287 0.000 0.995 44 G CA 0.250 45.492 45.100 0.237 0.000 0.651 44 G HN 0.912 nan 8.290 nan 0.000 0.511 45 G N -0.520 108.386 108.800 0.176 0.000 2.634 45 G HA2 -0.156 3.805 3.960 0.001 0.000 0.309 45 G HA3 -0.156 3.805 3.960 0.001 0.000 0.309 45 G C 1.866 176.816 174.900 0.085 0.000 1.265 45 G CA 2.818 47.993 45.100 0.124 0.000 0.998 45 G HN 1.906 nan 8.290 nan 0.000 0.551 46 V N -3.195 116.707 119.914 -0.020 0.000 2.688 46 V HA -0.051 4.069 4.120 0.001 0.000 0.256 46 V C 2.178 178.095 176.094 -0.294 0.000 1.084 46 V CA 2.469 64.650 62.300 -0.199 0.000 1.103 46 V CB -0.948 30.657 31.823 -0.362 0.000 0.688 46 V HN 0.652 nan 8.190 nan 0.000 0.480 47 W N 1.334 122.713 121.300 0.131 0.000 3.316 47 W HA 0.237 4.897 4.660 0.001 0.000 0.258 47 W C 0.623 177.239 176.519 0.161 0.000 1.330 47 W CA -0.175 57.261 57.345 0.152 0.000 1.595 47 W CB -1.158 28.413 29.460 0.184 0.000 1.088 47 W HN 0.276 nan 8.180 nan 0.000 0.734 48 N N 0.675 119.494 118.700 0.199 0.000 2.949 48 N HA 0.026 4.766 4.740 0.001 0.000 0.243 48 N C -0.678 174.920 175.510 0.147 0.000 1.113 48 N CA -0.670 52.492 53.050 0.188 0.000 0.980 48 N CB -0.069 38.501 38.487 0.138 0.000 1.256 48 N HN -0.022 nan 8.380 nan 0.000 0.508 49 Y N 2.428 122.786 120.300 0.096 0.000 2.717 49 Y HA -0.013 4.537 4.550 0.001 0.000 0.330 49 Y C 0.379 176.317 175.900 0.065 0.000 1.217 49 Y CA -0.058 58.077 58.100 0.058 0.000 1.506 49 Y CB 0.287 38.797 38.460 0.085 0.000 1.268 49 Y HN 0.323 nan 8.280 nan 0.000 0.561 50 T N 1.595 115.699 114.554 -0.750 0.000 2.881 50 T HA 0.307 4.657 4.350 0.001 0.000 0.291 50 T C 0.642 174.971 174.700 -0.619 0.000 0.990 50 T CA -0.279 61.532 62.100 -0.482 0.000 0.976 50 T CB 1.126 69.868 68.868 -0.212 0.000 0.970 50 T HN 0.642 nan 8.240 nan 0.000 0.438 51 S N 2.196 117.693 115.700 -0.339 0.000 2.474 51 S HA -0.012 4.458 4.470 0.001 0.000 0.235 51 S C 0.978 175.508 174.600 -0.117 0.000 0.997 51 S CA 0.133 58.235 58.200 -0.164 0.000 0.949 51 S CB -0.708 62.497 63.200 0.008 0.000 0.766 51 S HN 0.820 nan 8.310 nan 0.000 0.517 52 T N 3.495 117.980 114.554 -0.115 0.000 2.870 52 T HA 0.454 4.805 4.350 0.001 0.000 0.300 52 T C 0.039 174.701 174.700 -0.064 0.000 0.989 52 T CA -0.229 61.829 62.100 -0.069 0.000 1.139 52 T CB 0.578 69.413 68.868 -0.055 0.000 0.920 52 T HN 0.212 nan 8.240 nan 0.000 0.537 53 L N 1.643 122.848 121.223 -0.030 0.000 2.365 53 L HA 0.453 4.794 4.340 0.001 0.000 0.267 53 L C 0.805 177.676 176.870 0.002 0.000 1.033 53 L CA -1.151 53.688 54.840 -0.002 0.000 0.802 53 L CB 1.217 43.289 42.059 0.022 0.000 1.267 53 L HN 0.591 nan 8.230 nan 0.000 0.457 54 S N 0.416 116.131 115.700 0.025 0.000 2.568 54 S HA -0.034 4.436 4.470 0.001 0.000 0.282 54 S C 0.779 175.383 174.600 0.007 0.000 1.338 54 S CA -0.378 57.833 58.200 0.018 0.000 1.045 54 S CB 0.773 63.998 63.200 0.042 0.000 0.873 54 S HN 0.685 nan 8.310 nan 0.000 0.516 55 N N 1.141 119.837 118.700 -0.008 0.000 2.207 55 N HA -0.052 4.689 4.740 0.001 0.000 0.182 55 N C 0.022 175.529 175.510 -0.005 0.000 1.020 55 N CA 1.145 54.189 53.050 -0.011 0.000 0.858 55 N CB 0.113 38.587 38.487 -0.022 0.000 0.991 55 N HN 0.446 nan 8.380 nan 0.000 0.427 56 K N 0.136 120.533 120.400 -0.005 0.000 2.640 56 K HA 0.330 4.651 4.320 0.001 0.000 0.245 56 K C -1.879 174.716 176.600 -0.009 0.000 0.962 56 K CA -0.579 55.703 56.287 -0.007 0.000 0.896 56 K CB 0.774 33.266 32.500 -0.013 0.000 1.147 56 K HN 0.096 nan 8.250 nan 0.000 0.445 57 L N 6.764 127.983 121.223 -0.007 0.000 2.325 57 L HA 0.473 4.813 4.340 0.001 0.000 0.284 57 L C -2.129 174.709 176.870 -0.053 0.000 1.089 57 L CA -1.358 53.470 54.840 -0.021 0.000 0.836 57 L CB 0.280 42.341 42.059 0.004 0.000 1.184 57 L HN 0.547 nan 8.230 nan 0.000 0.444 58 P HA 0.073 nan 4.420 nan 0.000 0.267 58 P C -1.236 175.983 177.300 -0.134 0.000 1.209 58 P CA -0.009 63.038 63.100 -0.088 0.000 0.763 58 P CB 1.011 32.663 31.700 -0.079 0.000 0.816 59 V N 6.119 125.957 119.914 -0.128 0.000 2.462 59 V HA 0.278 4.398 4.120 0.001 0.000 0.288 59 V C -2.098 173.902 176.094 -0.157 0.000 1.020 59 V CA -1.585 60.608 62.300 -0.179 0.000 0.857 59 V CB 1.677 33.407 31.823 -0.155 0.000 1.013 59 V HN 0.489 nan 8.190 nan 0.000 0.431 60 P HA 0.438 nan 4.420 nan 0.000 0.289 60 P C -0.689 176.491 177.300 -0.200 0.000 1.299 60 P CA -0.530 62.419 63.100 -0.253 0.000 0.766 60 P CB 0.735 32.297 31.700 -0.231 0.000 1.226 61 S N -1.363 114.197 115.700 -0.233 0.000 2.733 61 S HA 0.468 4.938 4.470 0.001 0.000 0.294 61 S C -0.250 174.324 174.600 -0.043 0.000 1.149 61 S CA -0.301 57.816 58.200 -0.138 0.000 1.034 61 S CB -0.055 63.041 63.200 -0.174 0.000 1.015 61 S HN 0.340 nan 8.310 nan 0.000 0.486 62 T N 2.668 117.242 114.554 0.034 0.000 3.080 62 T HA 0.258 4.608 4.350 0.001 0.000 0.280 62 T C 0.046 174.807 174.700 0.102 0.000 0.926 62 T CA -0.343 61.843 62.100 0.143 0.000 0.883 62 T CB 0.030 68.969 68.868 0.119 0.000 1.194 62 T HN 0.526 nan 8.240 nan 0.000 0.541 63 N N 3.340 122.073 118.700 0.055 0.000 2.462 63 N HA 0.185 4.925 4.740 0.001 0.000 0.242 63 N C -2.091 173.443 175.510 0.041 0.000 1.010 63 N CA -1.777 51.297 53.050 0.039 0.000 0.939 63 N CB 1.957 40.455 38.487 0.019 0.000 1.127 63 N HN 0.052 nan 8.380 nan 0.000 0.509 64 P HA -0.016 nan 4.420 nan 0.000 0.239 64 P C 1.144 178.456 177.300 0.019 0.000 1.184 64 P CA 0.469 63.598 63.100 0.049 0.000 0.760 64 P CB 0.456 32.189 31.700 0.055 0.000 0.884 65 I N -0.977 119.596 120.570 0.006 0.000 3.645 65 I HA 0.034 4.205 4.170 0.001 0.000 0.300 65 I C 0.845 176.949 176.117 -0.021 0.000 1.260 65 I CA -0.458 60.830 61.300 -0.019 0.000 1.365 65 I CB 0.189 38.181 38.000 -0.013 0.000 1.077 65 I HN -0.160 nan 8.210 nan 0.000 0.439 66 L N 1.917 123.138 121.223 -0.003 0.000 2.742 66 L HA -0.150 4.191 4.340 0.001 0.000 0.297 66 L C 0.091 176.960 176.870 -0.002 0.000 1.238 66 L CA 1.282 56.122 54.840 -0.000 0.000 0.895 66 L CB 0.030 42.093 42.059 0.007 0.000 1.166 66 L HN 0.062 nan 8.230 nan 0.000 0.494 67 T N 4.613 119.168 114.554 0.002 0.000 2.780 67 T HA 0.171 4.521 4.350 0.001 0.000 0.294 67 T C 0.241 174.962 174.700 0.036 0.000 0.949 67 T CA -0.303 61.804 62.100 0.012 0.000 1.074 67 T CB 0.247 69.124 68.868 0.015 0.000 0.910 67 T HN 0.734 nan 8.240 nan 0.000 0.501 68 T N 5.196 119.790 114.554 0.066 0.000 2.769 68 T HA 0.077 4.427 4.350 0.001 0.000 0.293 68 T C 0.377 175.136 174.700 0.098 0.000 0.931 68 T CA -0.257 61.906 62.100 0.105 0.000 1.139 68 T CB 0.176 69.151 68.868 0.178 0.000 0.881 68 T HN 0.412 nan 8.240 nan 0.000 0.532 69 E N 5.696 125.913 120.200 0.029 0.000 2.081 69 E HA 0.231 4.581 4.350 0.001 0.000 0.281 69 E C -1.891 174.629 176.600 -0.133 0.000 0.986 69 E CA -1.960 54.420 56.400 -0.033 0.000 0.796 69 E CB 1.060 30.745 29.700 -0.025 0.000 1.085 69 E HN 0.479 nan 8.360 nan 0.000 0.398 70 P HA 0.234 nan 4.420 nan 0.000 0.274 70 P C -0.193 176.944 177.300 -0.273 0.000 1.256 70 P CA -0.598 62.184 63.100 -0.530 0.000 0.795 70 P CB 0.944 31.959 31.700 -1.142 0.000 1.038 71 I N 1.190 121.624 120.570 -0.227 0.000 2.312 71 I HA 0.109 4.280 4.170 0.001 0.000 0.291 71 I C 0.630 176.682 176.117 -0.109 0.000 1.031 71 I CA -0.317 60.908 61.300 -0.125 0.000 1.293 71 I CB 0.619 38.568 38.000 -0.085 0.000 1.403 71 I HN 0.139 nan 8.210 nan 0.000 0.484 72 V N 3.535 123.402 119.914 -0.078 0.000 2.994 72 V HA 1.113 5.233 4.120 0.001 0.000 0.318 72 V C 0.090 176.167 176.094 -0.029 0.000 1.085 72 V CA -0.461 61.809 62.300 -0.051 0.000 0.998 72 V CB 1.465 33.262 31.823 -0.043 0.000 1.063 72 V HN 0.829 nan 8.190 nan 0.000 0.447 73 G N 0.945 109.736 108.800 -0.016 0.000 2.623 73 G HA2 0.646 4.606 3.960 0.001 0.000 0.290 73 G HA3 0.646 4.606 3.960 0.001 0.000 0.290 73 G C -2.322 172.577 174.900 -0.001 0.000 1.437 73 G CA -0.136 44.959 45.100 -0.008 0.000 0.798 73 G HN 0.624 nan 8.290 nan 0.000 0.488 74 P HA 0.166 nan 4.420 nan 0.000 0.235 74 P C 1.106 178.411 177.300 0.009 0.000 1.177 74 P CA 1.043 64.146 63.100 0.006 0.000 0.785 74 P CB 0.724 32.427 31.700 0.005 0.000 0.885 75 A N -0.770 122.055 122.820 0.008 0.000 2.387 75 A HA 0.637 4.957 4.320 0.001 0.000 0.234 75 A C 0.992 178.584 177.584 0.014 0.000 1.253 75 A CA 0.247 52.291 52.037 0.011 0.000 0.894 75 A CB -0.065 18.941 19.000 0.010 0.000 0.963 75 A HN 0.329 nan 8.150 nan 0.000 0.508 76 A N -1.008 121.820 122.820 0.013 0.000 2.569 76 A HA 0.688 5.009 4.320 0.001 0.000 0.290 76 A C -1.029 176.568 177.584 0.022 0.000 1.136 76 A CA -0.578 51.470 52.037 0.018 0.000 0.710 76 A CB 0.544 19.552 19.000 0.014 0.000 1.303 76 A HN 0.619 nan 8.150 nan 0.000 0.413 77 L N 0.849 122.092 121.223 0.032 0.000 2.395 77 L HA 0.560 4.900 4.340 0.001 0.000 0.269 77 L C -2.266 174.627 176.870 0.039 0.000 1.133 77 L CA -1.474 53.393 54.840 0.046 0.000 0.812 77 L CB 0.353 42.449 42.059 0.062 0.000 1.125 77 L HN 0.412 nan 8.230 nan 0.000 0.452 78 P HA 0.050 nan 4.420 nan 0.000 0.264 78 P C -1.233 176.063 177.300 -0.007 0.000 1.193 78 P CA 0.073 63.161 63.100 -0.020 0.000 0.763 78 P CB 0.517 32.212 31.700 -0.009 0.000 0.810 79 V N 5.397 125.256 119.914 -0.092 0.000 2.427 79 V HA 0.228 4.349 4.120 0.001 0.000 0.286 79 V C -0.460 175.542 176.094 -0.152 0.000 1.034 79 V CA -0.326 61.955 62.300 -0.031 0.000 0.893 79 V CB 0.679 32.490 31.823 -0.019 0.000 0.982 79 V HN 0.407 nan 8.190 nan 0.000 0.452 80 Y N 6.478 126.788 120.300 0.017 0.000 2.593 80 Y HA 0.354 4.904 4.550 0.001 0.000 0.331 80 Y C -1.764 174.138 175.900 0.003 0.000 0.986 80 Y CA -2.618 55.492 58.100 0.017 0.000 1.262 80 Y CB 1.120 39.597 38.460 0.028 0.000 1.098 80 Y HN 0.491 nan 8.280 nan 0.000 0.506 81 P HA -0.068 nan 4.420 nan 0.000 0.264 81 P C -0.124 177.203 177.300 0.045 0.000 1.183 81 P CA 0.286 63.401 63.100 0.025 0.000 0.763 81 P CB 1.438 33.142 31.700 0.007 0.000 0.807 82 S N 3.457 119.149 115.700 -0.013 0.000 2.565 82 S HA 0.455 4.925 4.470 0.001 0.000 0.290 82 S C -1.525 173.066 174.600 -0.016 0.000 1.150 82 S CA -1.792 56.396 58.200 -0.021 0.000 1.058 82 S CB 1.034 64.198 63.200 -0.060 0.000 1.032 82 S HN 0.316 nan 8.310 nan 0.000 0.510 83 P HA 0.113 nan 4.420 nan 0.000 0.241 83 P C 0.131 177.478 177.300 0.078 0.000 1.191 83 P CA 0.157 63.311 63.100 0.091 0.000 0.771 83 P CB -0.048 31.739 31.700 0.145 0.000 0.929 84 L N 0.996 122.197 121.223 -0.037 0.000 2.490 84 L HA 0.050 4.390 4.340 0.001 0.000 0.274 84 L C 0.985 177.956 176.870 0.168 0.000 1.201 84 L CA -0.514 54.288 54.840 -0.065 0.000 0.869 84 L CB -0.363 41.596 42.059 -0.165 0.000 1.123 84 L HN 0.044 nan 8.230 nan 0.000 0.484 85 Y N 0.374 120.737 120.300 0.106 0.000 2.458 85 Y HA 0.414 4.964 4.550 0.001 0.000 0.322 85 Y C 1.311 177.204 175.900 -0.010 0.000 1.259 85 Y CA -1.194 56.942 58.100 0.060 0.000 1.302 85 Y CB 0.412 38.760 38.460 -0.186 0.000 1.314 85 Y HN 0.409 nan 8.280 nan 0.000 0.509 86 R N 0.095 120.646 120.500 0.085 0.000 2.094 86 R HA -0.174 4.167 4.340 0.001 0.000 0.239 86 R C 0.238 176.459 176.300 -0.133 0.000 1.137 86 R CA 2.332 58.306 56.100 -0.211 0.000 0.943 86 R CB -0.366 29.892 30.300 -0.070 0.000 0.850 86 R HN 0.908 nan 8.270 nan 0.000 0.433 87 D N 0.724 121.145 120.400 0.034 0.000 2.319 87 D HA 0.020 4.661 4.640 0.001 0.000 0.230 87 D C 0.235 176.491 176.300 -0.073 0.000 1.094 87 D CA -0.025 54.020 54.000 0.075 0.000 0.856 87 D CB -0.142 40.693 40.800 0.057 0.000 0.915 87 D HN 0.234 nan 8.370 nan 0.000 0.517 88 L N 1.014 122.003 121.223 -0.390 0.000 2.525 88 L HA -0.016 4.325 4.340 0.001 0.000 0.278 88 L C -0.189 176.422 176.870 -0.432 0.000 1.218 88 L CA 0.527 55.006 54.840 -0.601 0.000 0.878 88 L CB 0.350 41.769 42.059 -1.068 0.000 1.127 88 L HN -0.099 nan 8.230 nan 0.000 0.492 89 Q N 2.846 122.563 119.800 -0.139 0.000 2.397 89 Q HA 0.320 4.661 4.340 0.001 0.000 0.275 89 Q C -0.489 175.587 176.000 0.128 0.000 1.090 89 Q CA -0.765 55.075 55.803 0.062 0.000 0.809 89 Q CB 2.135 31.078 28.738 0.341 0.000 1.362 89 Q HN 0.789 nan 8.270 nan 0.000 0.431 90 T N -1.436 113.212 114.554 0.158 0.000 2.791 90 T HA 0.013 4.364 4.350 0.001 0.000 0.323 90 T C 0.598 175.451 174.700 0.256 0.000 1.082 90 T CA 0.101 62.289 62.100 0.148 0.000 1.084 90 T CB 0.206 69.066 68.868 -0.013 0.000 0.992 90 T HN 0.888 nan 8.240 nan 0.000 0.547 91 N N -0.869 117.917 118.700 0.143 0.000 2.235 91 N HA 0.142 4.882 4.740 0.001 0.000 0.231 91 N C -0.434 175.059 175.510 -0.028 0.000 1.177 91 N CA -0.751 52.319 53.050 0.034 0.000 0.874 91 N CB 0.601 39.063 38.487 -0.041 0.000 1.097 91 N HN 0.772 nan 8.380 nan 0.000 0.518 92 T N -0.763 113.822 114.554 0.052 0.000 2.840 92 T HA 0.406 4.756 4.350 0.001 0.000 0.287 92 T C -3.078 171.340 174.700 -0.470 0.000 0.991 92 T CA -1.917 60.081 62.100 -0.169 0.000 0.964 92 T CB 2.425 71.154 68.868 -0.231 0.000 0.954 92 T HN -0.084 nan 8.240 nan 0.000 0.438 93 P HA 0.171 nan 4.420 nan 0.000 0.269 93 P C 1.500 178.323 177.300 -0.796 0.000 1.209 93 P CA -0.644 61.745 63.100 -1.185 0.000 0.776 93 P CB 0.881 32.010 31.700 -0.953 0.000 0.876 94 I N -0.334 119.721 120.570 -0.858 0.000 2.567 94 I HA -0.215 3.955 4.170 0.001 0.000 0.257 94 I C 1.143 177.041 176.117 -0.365 0.000 1.184 94 I CA 1.368 62.224 61.300 -0.740 0.000 1.451 94 I CB -0.941 36.540 38.000 -0.864 0.000 1.089 94 I HN 0.166 nan 8.210 nan 0.000 0.441 95 E N 0.919 120.893 120.200 -0.378 0.000 2.347 95 E HA 0.107 4.457 4.350 0.001 0.000 0.196 95 E C 0.216 176.679 176.600 -0.229 0.000 1.008 95 E CA 0.565 56.814 56.400 -0.251 0.000 0.852 95 E CB 0.050 29.584 29.700 -0.277 0.000 0.783 95 E HN 0.353 nan 8.360 nan 0.000 0.505 99 Y N 0.006 120.409 120.300 0.172 0.000 2.550 99 Y HA 0.191 4.741 4.550 0.001 0.000 0.343 99 Y C 2.380 178.340 175.900 0.099 0.000 1.245 99 Y CA 0.232 58.391 58.100 0.097 0.000 1.462 99 Y CB 0.621 39.075 38.460 -0.011 0.000 1.340 99 Y HN 0.776 nan 8.280 nan 0.000 0.604 100 C N -1.761 117.678 119.300 0.231 0.000 2.481 100 C HA -0.047 4.414 4.460 0.001 0.000 0.275 100 C C 1.157 176.211 174.990 0.107 0.000 1.419 100 C CA 0.448 59.554 59.018 0.147 0.000 1.773 100 C CB -1.199 26.612 27.740 0.118 0.000 1.862 100 C HN 0.909 nan 8.230 nan 0.000 0.530 101 D N -0.198 120.269 120.400 0.112 0.000 2.363 101 D HA 0.109 4.750 4.640 0.001 0.000 0.214 101 D C 0.493 176.856 176.300 0.106 0.000 1.093 101 D CA 0.383 54.427 54.000 0.074 0.000 0.837 101 D CB -0.456 40.351 40.800 0.011 0.000 0.948 101 D HN 0.744 nan 8.370 nan 0.000 0.507 102 Q N 0.899 120.792 119.800 0.155 0.000 2.269 102 Q HA 0.401 4.742 4.340 0.001 0.000 0.263 102 Q C -1.217 174.845 176.000 0.103 0.000 0.983 102 Q CA -0.448 55.416 55.803 0.101 0.000 0.777 102 Q CB 1.599 30.387 28.738 0.084 0.000 1.273 102 Q HN 0.134 nan 8.270 nan 0.000 0.440 103 S N 2.179 117.906 115.700 0.044 0.000 2.767 103 S HA 0.655 5.126 4.470 0.001 0.000 0.300 103 S C -0.333 174.256 174.600 -0.019 0.000 1.123 103 S CA -0.659 57.564 58.200 0.037 0.000 0.992 103 S CB 0.675 63.924 63.200 0.083 0.000 1.138 103 S HN 0.419 nan 8.310 nan 0.000 0.550 104 F N 1.469 121.504 119.950 0.143 0.000 2.384 104 F HA 0.409 4.936 4.527 0.001 0.000 0.338 104 F C 1.196 177.036 175.800 0.068 0.000 1.103 104 F CA -0.775 57.296 58.000 0.119 0.000 1.157 104 F CB 0.770 39.767 39.000 -0.005 0.000 1.167 104 F HN 0.287 nan 8.300 nan 0.000 0.529 105 K N 3.444 123.984 120.400 0.234 0.000 2.440 105 K HA 0.083 4.403 4.320 0.001 0.000 0.270 105 K C -2.347 174.327 176.600 0.123 0.000 0.980 105 K CA -1.244 55.126 56.287 0.138 0.000 0.953 105 K CB -0.311 32.259 32.500 0.116 0.000 0.925 105 K HN 0.309 nan 8.250 nan 0.000 0.497 106 P HA 0.038 nan 4.420 nan 0.000 0.271 106 P C -0.467 176.859 177.300 0.044 0.000 1.218 106 P CA 0.102 63.233 63.100 0.052 0.000 0.780 106 P CB 0.773 32.495 31.700 0.037 0.000 0.901 107 Q N -1.761 118.054 119.800 0.026 0.000 2.464 107 Q HA -0.096 4.244 4.340 0.001 0.000 0.246 107 Q C -0.458 175.554 176.000 0.020 0.000 0.763 107 Q CA 1.108 56.923 55.803 0.020 0.000 1.233 107 Q CB -2.813 25.941 28.738 0.027 0.000 1.361 107 Q HN 0.564 nan 8.270 nan 0.000 0.699 108 T N 0.643 115.202 114.554 0.008 0.000 2.869 108 T HA 0.506 4.856 4.350 0.001 0.000 0.295 108 T C 0.870 175.519 174.700 -0.085 0.000 0.987 108 T CA -0.616 61.471 62.100 -0.022 0.000 1.109 108 T CB 0.565 69.413 68.868 -0.034 0.000 0.932 108 T HN 0.205 nan 8.240 nan 0.000 0.518 109 L N 2.737 123.925 121.223 -0.059 0.000 2.483 109 L HA 0.088 4.428 4.340 0.001 0.000 0.275 109 L C 2.222 178.901 176.870 -0.318 0.000 1.220 109 L CA -0.111 54.704 54.840 -0.043 0.000 0.833 109 L CB 0.262 42.396 42.059 0.124 0.000 1.102 109 L HN 0.776 nan 8.230 nan 0.000 0.490 110 Q N 1.625 121.128 119.800 -0.496 0.000 2.170 110 Q HA -0.094 4.246 4.340 0.001 0.000 0.203 110 Q C -0.144 175.082 176.000 -1.290 0.000 0.976 110 Q CA 1.442 56.709 55.803 -0.894 0.000 0.858 110 Q CB 0.202 28.398 28.738 -0.904 0.000 0.907 110 Q HN 0.545 nan 8.270 nan 0.000 0.433 111 F N 1.819 121.142 119.950 -1.044 0.000 2.550 111 F HA 0.413 4.940 4.527 0.001 0.000 0.348 111 F C -2.155 173.490 175.800 -0.258 0.000 1.219 111 F CA -2.557 55.051 58.000 -0.653 0.000 1.203 111 F CB 1.268 39.825 39.000 -0.739 0.000 1.436 111 F HN 0.035 nan 8.300 nan 0.000 0.541 112 P HA -0.038 nan 4.420 nan 0.000 0.272 112 P C -0.140 177.219 177.300 0.098 0.000 1.240 112 P CA -0.037 63.056 63.100 -0.011 0.000 0.791 112 P CB 0.954 32.566 31.700 -0.147 0.000 0.978 113 H N 1.904 121.013 119.070 0.064 0.000 2.679 113 H HA 0.039 4.596 4.556 0.001 0.000 0.369 113 H C 1.685 177.030 175.328 0.029 0.000 1.178 113 H CA 0.200 56.266 56.048 0.031 0.000 1.419 113 H CB 0.972 30.727 29.762 -0.012 0.000 1.458 113 H HN 0.432 nan 8.280 nan 0.000 0.605 114 R N 2.273 122.562 120.500 -0.351 0.000 2.159 114 R HA -0.157 4.183 4.340 0.001 0.000 0.237 114 R C 1.440 177.890 176.300 0.250 0.000 1.131 114 R CA 1.687 57.831 56.100 0.072 0.000 0.982 114 R CB -0.694 29.632 30.300 0.043 0.000 0.868 114 R HN 0.718 nan 8.270 nan 0.000 0.453 115 H N 0.692 120.002 119.070 0.399 0.000 2.319 115 H HA -0.103 4.454 4.556 0.001 0.000 0.297 115 H C 1.874 177.334 175.328 0.219 0.000 1.097 115 H CA 1.969 58.196 56.048 0.297 0.000 1.285 115 H CB -0.044 29.863 29.762 0.241 0.000 1.368 115 H HN 0.253 nan 8.280 nan 0.000 0.495 116 T N 1.112 115.864 114.554 0.330 0.000 2.720 116 T HA -0.129 4.222 4.350 0.001 0.000 0.268 116 T C 1.930 176.778 174.700 0.246 0.000 1.037 116 T CA 1.220 63.470 62.100 0.250 0.000 1.144 116 T CB -0.047 68.927 68.868 0.176 0.000 0.864 116 T HN 0.217 nan 8.240 nan 0.000 0.444 117 I N 1.332 121.970 120.570 0.114 0.000 2.353 117 I HA -0.050 4.120 4.170 0.001 0.000 0.248 117 I C 2.448 178.598 176.117 0.055 0.000 1.119 117 I CA 1.133 62.390 61.300 -0.072 0.000 1.417 117 I CB -1.343 36.204 38.000 -0.754 0.000 1.078 117 I HN 0.350 nan 8.210 nan 0.000 0.421 118 Q N 0.541 120.480 119.800 0.232 0.000 2.084 118 Q HA -0.249 4.092 4.340 0.001 0.000 0.202 118 Q C 2.129 178.277 176.000 0.248 0.000 0.978 118 Q CA 1.684 57.684 55.803 0.328 0.000 0.844 118 Q CB -0.105 28.867 28.738 0.390 0.000 0.898 118 Q HN 0.369 nan 8.270 nan 0.000 0.426 119 E N 0.135 120.475 120.200 0.233 0.000 2.106 119 E HA -0.204 4.146 4.350 0.001 0.000 0.192 119 E C 1.529 178.226 176.600 0.162 0.000 0.984 119 E CA 1.015 57.524 56.400 0.181 0.000 0.806 119 E CB -0.264 29.539 29.700 0.172 0.000 0.750 119 E HN 0.421 nan 8.360 nan 0.000 0.458 120 Y N 0.848 121.187 120.300 0.065 0.000 2.070 120 Y HA -0.261 4.289 4.550 0.001 0.000 0.280 120 Y C 2.252 178.169 175.900 0.028 0.000 1.148 120 Y CA 2.276 60.377 58.100 0.000 0.000 1.125 120 Y CB -0.196 38.237 38.460 -0.044 0.000 0.975 120 Y HN 0.061 nan 8.280 nan 0.000 0.492 121 Q N 0.359 120.282 119.800 0.205 0.000 2.096 121 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 121 Q C 2.428 178.510 176.000 0.136 0.000 0.982 121 Q CA 1.976 57.873 55.803 0.157 0.000 0.850 121 Q CB -0.611 28.230 28.738 0.172 0.000 0.901 121 Q HN 0.528 nan 8.270 nan 0.000 0.422 122 R N 0.145 120.718 120.500 0.122 0.000 2.094 122 R HA -0.162 4.178 4.340 0.001 0.000 0.239 122 R C 2.203 178.529 176.300 0.043 0.000 1.137 122 R CA 1.381 57.535 56.100 0.090 0.000 0.943 122 R CB -0.158 30.197 30.300 0.092 0.000 0.850 122 R HN 0.172 nan 8.270 nan 0.000 0.433 123 I N 0.112 120.685 120.570 0.005 0.000 2.179 123 I HA -0.283 3.888 4.170 0.001 0.000 0.242 123 I C 2.228 178.318 176.117 -0.045 0.000 1.088 123 I CA 1.331 62.604 61.300 -0.044 0.000 1.357 123 I CB -1.309 36.627 38.000 -0.106 0.000 1.051 123 I HN 0.258 nan 8.210 nan 0.000 0.409 124 Y N 1.802 121.988 120.300 -0.189 0.000 2.181 124 Y HA -0.194 4.357 4.550 0.001 0.000 0.288 124 Y C 2.559 178.404 175.900 -0.091 0.000 1.146 124 Y CA 1.886 59.889 58.100 -0.160 0.000 1.164 124 Y CB -0.200 38.186 38.460 -0.124 0.000 0.982 124 Y HN 0.131 nan 8.280 nan 0.000 0.515 125 A N -0.479 122.362 122.820 0.035 0.000 2.016 125 A HA -0.147 4.174 4.320 0.001 0.000 0.217 125 A C 2.125 179.682 177.584 -0.045 0.000 1.162 125 A CA 1.126 53.155 52.037 -0.014 0.000 0.662 125 A CB -0.765 18.276 19.000 0.068 0.000 0.812 125 A HN 0.623 nan 8.150 nan 0.000 0.450 126 Q N 0.407 120.185 119.800 -0.037 0.000 2.047 126 Q HA -0.189 4.151 4.340 0.001 0.000 0.211 126 Q C -0.739 175.239 176.000 -0.037 0.000 1.005 126 Q CA 2.739 58.523 55.803 -0.031 0.000 0.866 126 Q CB -0.824 27.896 28.738 -0.030 0.000 0.938 126 Q HN 0.534 nan 8.270 nan 0.000 0.414 127 P HA -0.136 nan 4.420 nan 0.000 0.228 127 P C 0.585 177.921 177.300 0.060 0.000 1.151 127 P CA 1.113 64.200 63.100 -0.022 0.000 0.770 127 P CB 0.009 31.675 31.700 -0.056 0.000 0.786 128 L N -1.413 119.834 121.223 0.039 0.000 2.585 128 L HA 0.123 4.464 4.340 0.001 0.000 0.226 128 L C 2.450 179.393 176.870 0.122 0.000 1.113 128 L CA -0.050 54.889 54.840 0.166 0.000 0.876 128 L CB -0.452 41.622 42.059 0.025 0.000 1.072 128 L HN -0.116 nan 8.230 nan 0.000 0.468 129 L N 1.175 122.410 121.223 0.019 0.000 2.081 129 L HA -0.161 4.179 4.340 0.001 0.000 0.212 129 L C -0.060 176.757 176.870 -0.087 0.000 1.080 129 L CA 1.522 56.347 54.840 -0.026 0.000 0.754 129 L CB -1.619 40.420 42.059 -0.034 0.000 0.893 129 L HN 0.289 nan 8.230 nan 0.000 0.433 130 P HA -0.144 nan 4.420 nan 0.000 0.230 130 P C 1.150 178.184 177.300 -0.445 0.000 1.158 130 P CA 1.298 64.190 63.100 -0.346 0.000 0.769 130 P CB 0.032 31.447 31.700 -0.476 0.000 0.807 131 F N -0.355 119.541 119.950 -0.089 0.000 2.776 131 F HA 0.247 4.774 4.527 0.001 0.000 0.300 131 F C 1.514 177.225 175.800 -0.148 0.000 1.116 131 F CA -0.051 57.886 58.000 -0.105 0.000 1.375 131 F CB -0.197 38.747 39.000 -0.094 0.000 1.109 131 F HN -0.246 nan 8.300 nan 0.000 0.585 132 I N 0.513 121.077 120.570 -0.011 0.000 2.428 132 I HA 0.210 4.380 4.170 0.001 0.000 0.296 132 I C -0.121 175.896 176.117 -0.168 0.000 0.985 132 I CA -0.747 60.497 61.300 -0.094 0.000 1.260 132 I CB 1.365 39.336 38.000 -0.049 0.000 1.389 132 I HN -0.198 nan 8.210 nan 0.000 0.484 133 K N 6.684 126.915 120.400 -0.281 0.000 2.300 133 K HA 0.482 4.803 4.320 0.001 0.000 0.264 133 K C -0.797 175.713 176.600 -0.149 0.000 1.083 133 K CA -0.384 55.738 56.287 -0.274 0.000 0.958 133 K CB 0.851 33.039 32.500 -0.520 0.000 1.318 133 K HN 0.442 nan 8.250 nan 0.000 0.448 134 L N 1.490 122.670 121.223 -0.073 0.000 2.453 134 L HA 0.235 4.575 4.340 0.001 0.000 0.261 134 L C 0.805 177.687 176.870 0.020 0.000 1.179 134 L CA -0.163 54.666 54.840 -0.018 0.000 0.813 134 L CB 0.641 42.697 42.059 -0.005 0.000 1.110 134 L HN 0.806 nan 8.230 nan 0.000 0.466 135 A N 1.531 124.378 122.820 0.045 0.000 2.466 135 A HA -0.154 4.166 4.320 0.001 0.000 0.295 135 A C 0.198 177.846 177.584 0.107 0.000 1.465 135 A CA 0.916 53.006 52.037 0.087 0.000 0.744 135 A CB -2.010 17.045 19.000 0.092 0.000 1.098 135 A HN 0.684 nan 8.150 nan 0.000 0.402 136 T N 0.536 115.153 114.554 0.105 0.000 3.143 136 T HA 0.421 4.771 4.350 0.001 0.000 0.312 136 T C -1.113 173.696 174.700 0.181 0.000 0.986 136 T CA -0.399 61.806 62.100 0.175 0.000 1.024 136 T CB 1.369 70.346 68.868 0.182 0.000 1.030 136 T HN 0.477 nan 8.240 nan 0.000 0.448 137 D N 2.563 123.079 120.400 0.193 0.000 2.280 137 D HA 0.359 5.000 4.640 0.001 0.000 0.243 137 D C -0.187 176.230 176.300 0.195 0.000 1.129 137 D CA -0.365 53.729 54.000 0.156 0.000 0.848 137 D CB 1.200 42.101 40.800 0.168 0.000 1.107 137 D HN 0.190 nan 8.370 nan 0.000 0.471 138 V N 6.242 126.241 119.914 0.141 0.000 2.427 138 V HA 0.086 4.207 4.120 0.001 0.000 0.268 138 V C 1.512 177.733 176.094 0.213 0.000 1.046 138 V CA -0.102 62.240 62.300 0.070 0.000 0.970 138 V CB 1.078 32.794 31.823 -0.179 0.000 1.001 138 V HN 0.578 nan 8.190 nan 0.000 0.476 139 L N 2.727 124.055 121.223 0.175 0.000 2.202 139 L HA 0.295 4.635 4.340 0.001 0.000 0.205 139 L C 0.631 177.677 176.870 0.293 0.000 1.083 139 L CA 0.858 55.821 54.840 0.204 0.000 0.790 139 L CB 0.137 42.269 42.059 0.121 0.000 0.942 139 L HN 0.686 nan 8.230 nan 0.000 0.452 140 D N -1.401 119.111 120.400 0.187 0.000 2.623 140 D HA 0.509 5.150 4.640 0.001 0.000 0.241 140 D C -1.385 174.893 176.300 -0.038 0.000 1.241 140 D CA -0.408 53.699 54.000 0.179 0.000 0.788 140 D CB 1.945 42.830 40.800 0.141 0.000 1.413 140 D HN -0.095 nan 8.370 nan 0.000 0.429 141 I N 1.719 122.265 120.570 -0.041 0.000 2.512 141 I HA 0.432 4.603 4.170 0.001 0.000 0.287 141 I C -0.944 175.273 176.117 0.167 0.000 1.069 141 I CA -0.648 60.606 61.300 -0.077 0.000 1.056 141 I CB 1.972 39.721 38.000 -0.418 0.000 1.229 141 I HN 0.412 nan 8.210 nan 0.000 0.429 142 E N 5.100 125.467 120.200 0.277 0.000 2.392 142 E HA 0.451 4.801 4.350 0.001 0.000 0.279 142 E C -1.564 175.078 176.600 0.070 0.000 0.964 142 E CA -1.236 55.316 56.400 0.254 0.000 0.777 142 E CB 2.076 31.844 29.700 0.112 0.000 1.249 142 E HN 0.131 nan 8.360 nan 0.000 0.449 143 K N 1.812 122.008 120.400 -0.340 0.000 2.312 143 K HA 0.313 4.633 4.320 0.001 0.000 0.287 143 K C -1.048 175.374 176.600 -0.297 0.000 1.062 143 K CA -0.443 55.435 56.287 -0.682 0.000 0.934 143 K CB 1.042 32.973 32.500 -0.949 0.000 1.027 143 K HN 0.393 nan 8.250 nan 0.000 0.478 144 K N 3.158 123.424 120.400 -0.222 0.000 2.397 144 K HA 0.233 4.553 4.320 0.001 0.000 0.253 144 K C -0.617 175.907 176.600 -0.127 0.000 0.932 144 K CA -0.236 55.977 56.287 -0.123 0.000 0.795 144 K CB 0.850 33.313 32.500 -0.062 0.000 1.159 144 K HN 0.549 nan 8.250 nan 0.000 0.424 145 D N 1.544 121.883 120.400 -0.102 0.000 3.608 145 D HA -0.251 4.390 4.640 0.001 0.000 0.152 145 D C 0.781 177.010 176.300 -0.118 0.000 0.971 145 D CA 2.123 56.070 54.000 -0.088 0.000 1.072 145 D CB -0.978 39.783 40.800 -0.066 0.000 0.507 145 D HN 0.695 nan 8.370 nan 0.000 0.520 146 G N -0.648 108.090 108.800 -0.102 0.000 3.189 146 G HA2 0.422 4.382 3.960 0.001 0.000 0.225 146 G HA3 0.422 4.382 3.960 0.001 0.000 0.225 146 G C 0.159 174.974 174.900 -0.142 0.000 1.159 146 G CA 0.934 45.967 45.100 -0.112 0.000 0.763 146 G HN 0.293 nan 8.290 nan 0.000 0.549 147 S N -1.572 114.029 115.700 -0.166 0.000 2.806 147 S HA 0.612 5.082 4.470 0.001 0.000 0.306 147 S C -1.728 172.730 174.600 -0.236 0.000 1.167 147 S CA -0.754 57.357 58.200 -0.148 0.000 0.847 147 S CB 1.083 64.268 63.200 -0.025 0.000 1.216 147 S HN 0.286 nan 8.310 nan 0.000 0.532 148 W N 1.355 122.662 121.300 0.011 0.000 2.361 148 W HA 0.587 5.247 4.660 0.001 0.000 0.309 148 W C -0.883 175.669 176.519 0.055 0.000 1.122 148 W CA -0.478 56.875 57.345 0.013 0.000 1.208 148 W CB 0.889 30.338 29.460 -0.019 0.000 1.246 148 W HN 0.188 nan 8.180 nan 0.000 0.490 149 V N 5.605 125.664 119.914 0.242 0.000 2.311 149 V HA 0.194 4.314 4.120 0.001 0.000 0.275 149 V C -0.352 175.837 176.094 0.158 0.000 1.022 149 V CA -0.986 61.420 62.300 0.175 0.000 0.830 149 V CB 0.933 32.808 31.823 0.086 0.000 1.012 149 V HN 0.343 nan 8.190 nan 0.000 0.452 150 V N 5.347 125.365 119.914 0.172 0.000 2.350 150 V HA 0.494 4.615 4.120 0.001 0.000 0.276 150 V C 0.345 176.502 176.094 0.104 0.000 1.028 150 V CA 0.296 62.604 62.300 0.013 0.000 0.860 150 V CB 1.542 33.223 31.823 -0.236 0.000 0.990 150 V HN 0.877 nan 8.190 nan 0.000 0.453 151 T N 8.637 123.214 114.554 0.039 0.000 2.806 151 T HA 0.606 4.956 4.350 0.001 0.000 0.290 151 T C -0.898 173.844 174.700 0.070 0.000 0.966 151 T CA 0.236 62.349 62.100 0.022 0.000 1.060 151 T CB 0.488 69.360 68.868 0.007 0.000 0.927 151 T HN 0.902 nan 8.240 nan 0.000 0.485 152 Y N 0.271 120.580 120.300 0.014 0.000 2.479 152 Y HA 0.687 5.238 4.550 0.001 0.000 0.338 152 Y C -0.878 175.082 175.900 0.100 0.000 1.055 152 Y CA -1.390 56.739 58.100 0.049 0.000 1.023 152 Y CB 1.456 39.959 38.460 0.072 0.000 1.287 152 Y HN 0.392 nan 8.280 nan 0.000 0.447 153 K N 2.649 123.162 120.400 0.188 0.000 2.323 153 K HA 0.609 4.930 4.320 0.001 0.000 0.259 153 K C 0.129 176.859 176.600 0.217 0.000 0.947 153 K CA -0.844 55.521 56.287 0.130 0.000 0.819 153 K CB 1.450 34.002 32.500 0.088 0.000 1.109 153 K HN 1.116 nan 8.250 nan 0.000 0.429 154 G N 2.182 111.105 108.800 0.205 0.000 2.353 154 G HA2 -0.019 3.941 3.960 0.001 0.000 0.239 154 G HA3 -0.019 3.941 3.960 0.001 0.000 0.239 154 G C -0.187 174.805 174.900 0.153 0.000 1.295 154 G CA -0.035 45.181 45.100 0.193 0.000 0.884 154 G HN 0.562 nan 8.290 nan 0.000 0.537 155 T N 1.916 116.565 114.554 0.157 0.000 2.884 155 T HA 0.438 4.788 4.350 0.001 0.000 0.298 155 T C 0.135 174.906 174.700 0.119 0.000 0.998 155 T CA 0.473 62.669 62.100 0.160 0.000 1.124 155 T CB 0.247 69.240 68.868 0.208 0.000 0.931 155 T HN 0.745 nan 8.240 nan 0.000 0.531 156 K N 1.806 122.264 120.400 0.097 0.000 2.952 156 K HA 0.097 4.417 4.320 0.001 0.000 0.902 156 K C -0.672 175.962 176.600 0.056 0.000 0.888 156 K CA -0.296 56.032 56.287 0.069 0.000 0.874 156 K CB -0.670 31.870 32.500 0.065 0.000 2.737 156 K HN 0.806 nan 8.250 nan 0.000 0.243 157 A N 2.647 125.492 122.820 0.042 0.000 2.591 157 A HA 0.379 4.699 4.320 0.001 0.000 0.244 157 A C 1.413 179.017 177.584 0.033 0.000 1.031 157 A CA 1.803 53.860 52.037 0.033 0.000 0.767 157 A CB -0.662 18.352 19.000 0.023 0.000 0.942 157 A HN 1.949 nan 8.150 nan 0.000 0.514 158 G N 2.123 110.943 108.800 0.032 0.000 2.132 158 G HA2 -0.172 3.788 3.960 0.001 0.000 0.234 158 G HA3 -0.172 3.788 3.960 0.001 0.000 0.234 158 G C 0.372 175.291 174.900 0.032 0.000 0.989 158 G CA 0.302 45.419 45.100 0.028 0.000 0.676 158 G HN 1.181 nan 8.290 nan 0.000 0.522 159 S N 2.028 117.754 115.700 0.043 0.000 2.565 159 S HA 0.580 5.050 4.470 0.001 0.000 0.276 159 S C -1.453 173.168 174.600 0.034 0.000 1.326 159 S CA -0.440 57.788 58.200 0.048 0.000 1.045 159 S CB 1.642 64.885 63.200 0.072 0.000 0.918 159 S HN 0.448 nan 8.310 nan 0.000 0.505 160 P HA 0.385 nan 4.420 nan 0.000 0.288 160 P C -0.898 176.385 177.300 -0.028 0.000 1.267 160 P CA -0.667 62.433 63.100 0.000 0.000 0.815 160 P CB 0.540 32.239 31.700 -0.002 0.000 0.989 161 I N 1.646 122.190 120.570 -0.042 0.000 2.668 161 I HA 0.071 4.241 4.170 0.001 0.000 0.285 161 I C 1.310 177.324 176.117 -0.171 0.000 1.168 161 I CA 1.100 62.346 61.300 -0.091 0.000 1.424 161 I CB -0.217 37.748 38.000 -0.057 0.000 1.377 161 I HN 0.326 nan 8.210 nan 0.000 0.560 162 S N 6.079 121.556 115.700 -0.371 0.000 2.689 162 S HA 0.778 5.249 4.470 0.001 0.000 0.306 162 S C -0.724 173.528 174.600 -0.579 0.000 1.104 162 S CA -0.766 57.127 58.200 -0.512 0.000 0.973 162 S CB 1.111 63.877 63.200 -0.724 0.000 1.121 162 S HN 0.544 nan 8.310 nan 0.000 0.523 163 K N 1.320 121.546 120.400 -0.290 0.000 2.523 163 K HA 0.507 4.828 4.320 0.001 0.000 0.257 163 K C -1.990 174.705 176.600 0.158 0.000 0.932 163 K CA -0.813 55.449 56.287 -0.042 0.000 0.812 163 K CB 1.861 34.350 32.500 -0.018 0.000 1.326 163 K HN 0.589 nan 8.250 nan 0.000 0.433 164 D N 2.350 122.929 120.400 0.298 0.000 2.859 164 D HA 0.252 4.892 4.640 0.001 0.000 0.223 164 D C -0.775 175.610 176.300 0.142 0.000 1.218 164 D CA -0.523 53.611 54.000 0.223 0.000 0.850 164 D CB 2.139 43.166 40.800 0.378 0.000 1.656 164 D HN 0.389 nan 8.370 nan 0.000 0.484 165 I N -0.833 119.677 120.570 -0.101 0.000 2.488 165 I HA 0.659 4.829 4.170 0.001 0.000 0.299 165 I C -1.184 174.715 176.117 -0.363 0.000 0.984 165 I CA -0.183 61.077 61.300 -0.066 0.000 1.250 165 I CB 0.479 38.444 38.000 -0.058 0.000 1.389 165 I HN 0.215 nan 8.210 nan 0.000 0.488 166 F N 2.559 122.551 119.950 0.070 0.000 2.613 166 F HA 0.399 4.926 4.527 0.001 0.000 0.314 166 F C 1.033 176.866 175.800 0.055 0.000 1.075 166 F CA -0.665 57.357 58.000 0.037 0.000 0.945 166 F CB 1.612 40.609 39.000 -0.004 0.000 1.310 166 F HN 0.400 nan 8.300 nan 0.000 0.467 167 D N 0.748 121.244 120.400 0.161 0.000 2.162 167 D HA 0.178 4.818 4.640 0.001 0.000 0.203 167 D C 0.391 176.710 176.300 0.032 0.000 0.967 167 D CA 1.031 55.068 54.000 0.062 0.000 0.840 167 D CB 0.259 41.041 40.800 -0.029 0.000 0.972 167 D HN 0.419 nan 8.370 nan 0.000 0.482 168 A N -0.133 122.572 122.820 -0.192 0.000 2.527 168 A HA 0.642 4.962 4.320 0.001 0.000 0.293 168 A C -1.230 176.010 177.584 -0.574 0.000 1.117 168 A CA -0.520 51.152 52.037 -0.607 0.000 0.723 168 A CB 2.139 20.172 19.000 -1.611 0.000 1.313 168 A HN -0.100 nan 8.150 nan 0.000 0.411 169 V N 0.484 119.995 119.914 -0.672 0.000 2.733 169 V HA 0.649 4.769 4.120 0.001 0.000 0.306 169 V C -0.253 175.656 176.094 -0.308 0.000 1.084 169 V CA -0.466 61.485 62.300 -0.583 0.000 0.905 169 V CB 1.898 33.202 31.823 -0.865 0.000 1.010 169 V HN 0.956 nan 8.190 nan 0.000 0.424 170 S N 5.339 120.907 115.700 -0.220 0.000 2.530 170 S HA 0.662 5.132 4.470 0.001 0.000 0.322 170 S C -0.609 173.780 174.600 -0.353 0.000 1.085 170 S CA -0.501 57.584 58.200 -0.191 0.000 1.096 170 S CB 0.407 63.556 63.200 -0.085 0.000 0.988 170 S HN 0.556 nan 8.310 nan 0.000 0.466 171 I N 4.778 125.023 120.570 -0.541 0.000 2.312 171 I HA 0.286 4.456 4.170 0.001 0.000 0.291 171 I C -0.172 175.801 176.117 -0.241 0.000 1.031 171 I CA -0.433 60.566 61.300 -0.502 0.000 1.293 171 I CB 0.849 38.315 38.000 -0.889 0.000 1.403 171 I HN 0.675 nan 8.210 nan 0.000 0.484 172 C N 4.331 123.565 119.300 -0.110 0.000 2.887 172 C HA 0.106 4.566 4.460 0.001 0.000 0.240 172 C C 1.667 176.667 174.990 0.016 0.000 1.872 172 C CA -0.763 58.246 59.018 -0.015 0.000 1.626 172 C CB -1.417 26.308 27.740 -0.024 0.000 3.115 172 C HN 0.800 nan 8.230 nan 0.000 0.488 173 N N 1.349 120.072 118.700 0.040 0.000 2.571 173 N HA 0.115 4.856 4.740 0.001 0.000 0.189 173 N C 0.756 176.274 175.510 0.013 0.000 1.154 173 N CA 1.102 54.179 53.050 0.045 0.000 0.907 173 N CB -0.011 38.538 38.487 0.103 0.000 0.977 173 N HN 0.703 nan 8.380 nan 0.000 0.449 174 G N 0.973 109.772 108.800 -0.001 0.000 2.785 174 G HA2 -0.235 3.725 3.960 0.001 0.000 0.685 174 G HA3 -0.235 3.725 3.960 0.001 0.000 0.685 174 G C -0.343 174.438 174.900 -0.197 0.000 1.480 174 G CA -0.015 44.993 45.100 -0.153 0.000 0.915 174 G HN 0.774 nan 8.290 nan 0.000 0.576 175 H N -0.387 118.415 119.070 -0.446 0.000 2.549 175 H HA 0.391 4.947 4.556 0.001 0.000 0.253 175 H C -0.551 174.384 175.328 -0.655 0.000 1.170 175 H CA -0.365 55.320 56.048 -0.606 0.000 0.943 175 H CB 0.279 29.402 29.762 -1.066 0.000 1.849 175 H HN 0.500 nan 8.280 nan 0.000 0.603 176 Y N 0.647 120.665 120.300 -0.470 0.000 2.634 176 Y HA 0.310 4.860 4.550 0.001 0.000 0.292 176 Y C 1.138 176.620 175.900 -0.696 0.000 0.996 176 Y CA -0.794 56.720 58.100 -0.977 0.000 1.165 176 Y CB 0.766 38.634 38.460 -0.988 0.000 1.194 176 Y HN 0.341 nan 8.280 nan 0.000 0.585 177 E N -0.657 119.564 120.200 0.035 0.000 2.280 177 E HA 0.188 4.538 4.350 0.001 0.000 0.197 177 E C -0.213 176.606 176.600 0.364 0.000 0.913 177 E CA 0.285 56.806 56.400 0.201 0.000 0.995 177 E CB 0.645 30.404 29.700 0.097 0.000 0.991 177 E HN -0.062 nan 8.360 nan 0.000 0.484 178 V N 4.926 125.014 119.914 0.290 0.000 2.415 178 V HA 0.124 4.244 4.120 0.001 0.000 0.267 178 V C -2.308 173.910 176.094 0.206 0.000 1.042 178 V CA -1.129 61.288 62.300 0.194 0.000 1.000 178 V CB 0.427 32.326 31.823 0.127 0.000 1.015 178 V HN 0.162 nan 8.190 nan 0.000 0.478 179 P HA 0.122 nan 4.420 nan 0.000 0.272 179 P C -1.160 175.994 177.300 -0.244 0.000 1.223 179 P CA -0.095 62.697 63.100 -0.512 0.000 0.784 179 P CB 0.334 31.493 31.700 -0.901 0.000 0.923 180 Y N 3.381 123.475 120.300 -0.343 0.000 2.345 180 Y HA 0.573 5.124 4.550 0.001 0.000 0.331 180 Y C -1.122 174.700 175.900 -0.131 0.000 0.959 180 Y CA -0.821 57.201 58.100 -0.131 0.000 1.204 180 Y CB 0.393 38.864 38.460 0.018 0.000 1.135 180 Y HN 0.191 nan 8.280 nan 0.000 0.477 181 I N 9.762 129.865 120.570 -0.779 0.000 2.448 181 I HA 0.333 4.504 4.170 0.001 0.000 0.281 181 I C -2.401 173.198 176.117 -0.864 0.000 1.027 181 I CA -2.281 58.506 61.300 -0.855 0.000 1.111 181 I CB 2.060 39.588 38.000 -0.787 0.000 1.236 181 I HN 0.460 nan 8.210 nan 0.000 0.452 182 P HA -0.080 nan 4.420 nan 0.000 0.265 182 P C -0.608 176.568 177.300 -0.207 0.000 1.193 182 P CA -0.087 62.770 63.100 -0.405 0.000 0.765 182 P CB 0.669 32.287 31.700 -0.137 0.000 0.823 183 N N 4.503 123.144 118.700 -0.099 0.000 2.400 183 N HA 0.053 4.793 4.740 0.001 0.000 0.267 183 N C -0.203 175.314 175.510 0.011 0.000 1.208 183 N CA 0.021 53.038 53.050 -0.056 0.000 0.951 183 N CB -0.237 38.234 38.487 -0.028 0.000 1.227 183 N HN 0.208 nan 8.380 nan 0.000 0.488 184 I N 1.491 122.093 120.570 0.054 0.000 3.062 184 I HA 0.196 4.367 4.170 0.001 0.000 0.318 184 I C 0.856 177.044 176.117 0.120 0.000 1.026 184 I CA -0.842 60.536 61.300 0.130 0.000 1.096 184 I CB 0.482 38.658 38.000 0.295 0.000 1.348 184 I HN 0.369 nan 8.210 nan 0.000 0.543 185 K N 1.855 122.325 120.400 0.115 0.000 2.363 185 K HA 0.367 4.688 4.320 0.001 0.000 0.289 185 K C 0.563 177.248 176.600 0.140 0.000 1.063 185 K CA 0.737 57.072 56.287 0.082 0.000 0.967 185 K CB -0.433 32.082 32.500 0.025 0.000 0.987 185 K HN 0.801 nan 8.250 nan 0.000 0.473 186 G N 3.785 112.646 108.800 0.101 0.000 2.176 186 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 186 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 186 G C 0.283 175.244 174.900 0.102 0.000 1.024 186 G CA 0.336 45.505 45.100 0.115 0.000 0.755 186 G HN 0.603 nan 8.290 nan 0.000 0.507 187 L N 0.113 121.335 121.223 -0.002 0.000 2.127 187 L HA 0.224 4.564 4.340 0.001 0.000 0.203 187 L C 2.189 178.954 176.870 -0.174 0.000 1.080 187 L CA 2.477 57.123 54.840 -0.322 0.000 0.768 187 L CB -0.418 41.441 42.059 -0.334 0.000 0.924 187 L HN 0.250 nan 8.230 nan 0.000 0.444 188 D N -0.148 120.197 120.400 -0.090 0.000 2.103 188 D HA -0.303 4.337 4.640 0.001 0.000 0.190 188 D C 1.946 178.230 176.300 -0.027 0.000 0.997 188 D CA 1.852 55.813 54.000 -0.064 0.000 0.833 188 D CB 0.044 40.818 40.800 -0.044 0.000 0.961 188 D HN 0.601 nan 8.370 nan 0.000 0.447 189 E N -1.124 119.081 120.200 0.008 0.000 2.031 189 E HA -0.238 4.112 4.350 0.001 0.000 0.193 189 E C 2.354 178.986 176.600 0.053 0.000 0.994 189 E CA 0.878 57.296 56.400 0.030 0.000 0.800 189 E CB -0.427 29.304 29.700 0.051 0.000 0.752 189 E HN 0.392 nan 8.360 nan 0.000 0.447 190 Y N 0.702 120.964 120.300 -0.063 0.000 2.151 190 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 190 Y C 1.978 177.822 175.900 -0.092 0.000 1.166 190 Y CA 2.029 60.092 58.100 -0.062 0.000 1.163 190 Y CB -0.420 37.980 38.460 -0.101 0.000 0.974 190 Y HN 0.158 nan 8.280 nan 0.000 0.511 191 A N 0.269 123.098 122.820 0.014 0.000 1.855 191 A HA -0.165 4.155 4.320 0.001 0.000 0.215 191 A C 2.187 179.721 177.584 -0.085 0.000 1.191 191 A CA 1.833 53.836 52.037 -0.056 0.000 0.613 191 A CB -0.556 18.413 19.000 -0.051 0.000 0.829 191 A HN 0.494 nan 8.150 nan 0.000 0.442 192 K N -0.174 120.190 120.400 -0.060 0.000 2.283 192 K HA 0.005 4.326 4.320 0.001 0.000 0.202 192 K C 2.147 178.709 176.600 -0.063 0.000 1.048 192 K CA 0.765 57.021 56.287 -0.052 0.000 0.948 192 K CB -0.248 32.231 32.500 -0.035 0.000 0.742 192 K HN 0.465 nan 8.250 nan 0.000 0.458 193 A N 0.979 123.747 122.820 -0.087 0.000 1.873 193 A HA -0.060 4.260 4.320 0.001 0.000 0.215 193 A C 1.106 178.625 177.584 -0.108 0.000 1.186 193 A CA 1.032 53.013 52.037 -0.093 0.000 0.616 193 A CB 0.197 19.129 19.000 -0.113 0.000 0.823 193 A HN 0.062 nan 8.150 nan 0.000 0.442 194 V N 0.392 120.213 119.914 -0.156 0.000 2.327 194 V HA 0.213 4.333 4.120 0.001 0.000 0.272 194 V C -1.891 174.146 176.094 -0.095 0.000 1.019 194 V CA -0.939 61.285 62.300 -0.126 0.000 0.814 194 V CB 1.167 32.891 31.823 -0.164 0.000 1.040 194 V HN 0.179 nan 8.190 nan 0.000 0.440 195 P HA -0.246 nan 4.420 nan 0.000 0.226 195 P C 1.395 178.689 177.300 -0.011 0.000 1.154 195 P CA 2.114 65.195 63.100 -0.032 0.000 0.901 195 P CB 0.275 31.961 31.700 -0.023 0.000 0.788 196 G N -2.250 106.549 108.800 -0.002 0.000 3.393 196 G HA2 0.060 4.020 3.960 0.001 0.000 0.255 196 G HA3 0.060 4.020 3.960 0.001 0.000 0.255 196 G C 1.217 176.152 174.900 0.059 0.000 1.097 196 G CA 0.511 45.632 45.100 0.035 0.000 0.780 196 G HN 0.341 nan 8.290 nan 0.000 0.540 197 S N -0.449 115.261 115.700 0.016 0.000 2.402 197 S HA 0.061 4.532 4.470 0.001 0.000 0.229 197 S C 0.712 175.387 174.600 0.125 0.000 1.021 197 S CA 0.426 58.644 58.200 0.029 0.000 0.974 197 S CB 0.093 63.209 63.200 -0.140 0.000 0.800 197 S HN -0.007 nan 8.310 nan 0.000 0.484 198 V N 2.131 122.115 119.914 0.116 0.000 2.487 198 V HA 0.581 4.701 4.120 0.001 0.000 0.298 198 V C -0.414 175.778 176.094 0.163 0.000 1.028 198 V CA -0.736 61.669 62.300 0.175 0.000 0.860 198 V CB 1.455 33.369 31.823 0.152 0.000 0.991 198 V HN 0.384 nan 8.190 nan 0.000 0.427 199 L N 3.220 124.566 121.223 0.205 0.000 2.257 199 L HA 0.717 5.058 4.340 0.001 0.000 0.257 199 L C -0.965 176.058 176.870 0.255 0.000 1.033 199 L CA -0.944 54.017 54.840 0.202 0.000 0.835 199 L CB 2.370 44.551 42.059 0.202 0.000 1.398 199 L HN 0.731 nan 8.230 nan 0.000 0.429 200 H N -1.477 117.659 119.070 0.111 0.000 2.821 200 H HA 0.214 4.770 4.556 0.001 0.000 0.373 200 H C 0.626 176.004 175.328 0.083 0.000 1.165 200 H CA -0.088 56.007 56.048 0.078 0.000 1.154 200 H CB 1.976 31.736 29.762 -0.003 0.000 1.765 200 H HN 0.585 nan 8.280 nan 0.000 0.549 201 S N 1.648 117.029 115.700 -0.532 0.000 2.407 201 S HA -0.265 4.205 4.470 0.001 0.000 0.235 201 S C 1.910 176.547 174.600 0.061 0.000 1.036 201 S CA 1.629 59.691 58.200 -0.231 0.000 1.013 201 S CB -0.890 62.139 63.200 -0.285 0.000 0.820 201 S HN 0.673 nan 8.310 nan 0.000 0.476 202 S N 1.699 117.485 115.700 0.142 0.000 2.500 202 S HA 0.102 4.573 4.470 0.001 0.000 0.239 202 S C 1.640 176.401 174.600 0.269 0.000 0.989 202 S CA 0.977 59.390 58.200 0.354 0.000 0.951 202 S CB -0.733 62.788 63.200 0.534 0.000 0.759 202 S HN 0.609 nan 8.310 nan 0.000 0.523 203 L N -0.614 120.761 121.223 0.253 0.000 2.463 203 L HA 0.388 4.728 4.340 0.001 0.000 0.219 203 L C 0.927 177.958 176.870 0.269 0.000 1.088 203 L CA -0.290 54.683 54.840 0.222 0.000 0.849 203 L CB -0.296 41.888 42.059 0.210 0.000 1.012 203 L HN 0.286 nan 8.230 nan 0.000 0.468 204 F N 1.406 121.443 119.950 0.146 0.000 2.602 204 F HA 0.012 4.540 4.527 0.001 0.000 0.367 204 F C 1.149 177.072 175.800 0.204 0.000 1.126 204 F CA 0.539 58.637 58.000 0.165 0.000 1.321 204 F CB 0.347 39.371 39.000 0.040 0.000 1.094 204 F HN -0.081 nan 8.300 nan 0.000 0.594 205 R N 2.580 122.723 120.500 -0.595 0.000 4.379 205 R HA 0.152 4.493 4.340 0.001 0.000 0.112 205 R C -0.724 175.219 176.300 -0.594 0.000 0.659 205 R CA 0.023 55.873 56.100 -0.416 0.000 1.167 205 R CB 0.021 30.278 30.300 -0.072 0.000 1.572 205 R HN 0.637 nan 8.270 nan 0.000 0.426 206 E N 3.272 123.263 120.200 -0.348 0.000 2.165 206 E HA 0.259 4.609 4.350 0.001 0.000 0.266 206 E C -2.022 174.640 176.600 0.104 0.000 0.889 206 E CA -1.834 54.481 56.400 -0.142 0.000 0.756 206 E CB 2.484 32.159 29.700 -0.042 0.000 1.131 206 E HN -0.011 nan 8.360 nan 0.000 0.411 207 P HA -0.157 nan 4.420 nan 0.000 0.220 207 P C 0.519 178.008 177.300 0.316 0.000 1.148 207 P CA 1.019 64.453 63.100 0.557 0.000 0.803 207 P CB 0.449 32.411 31.700 0.437 0.000 0.782 208 E N -0.104 120.176 120.200 0.134 0.000 2.331 208 E HA -0.145 4.206 4.350 0.001 0.000 0.199 208 E C 1.848 178.425 176.600 -0.038 0.000 1.008 208 E CA 0.422 56.856 56.400 0.056 0.000 0.843 208 E CB -1.106 28.610 29.700 0.027 0.000 0.761 208 E HN 0.192 nan 8.360 nan 0.000 0.507 209 L N -0.483 120.627 121.223 -0.188 0.000 2.083 209 L HA -0.093 4.248 4.340 0.001 0.000 0.209 209 L C 1.170 177.755 176.870 -0.474 0.000 1.083 209 L CA 1.633 56.212 54.840 -0.434 0.000 0.752 209 L CB -0.279 41.322 42.059 -0.763 0.000 0.899 209 L HN 0.048 nan 8.230 nan 0.000 0.433 210 F N -0.164 119.839 119.950 0.089 0.000 2.731 210 F HA 0.216 4.744 4.527 0.001 0.000 0.304 210 F C 1.043 176.876 175.800 0.055 0.000 1.133 210 F CA -0.397 57.644 58.000 0.069 0.000 1.380 210 F CB -1.371 37.668 39.000 0.065 0.000 1.079 210 F HN -0.060 nan 8.300 nan 0.000 0.550 211 V N -0.623 119.371 119.914 0.133 0.000 2.694 211 V HA 0.490 4.610 4.120 0.001 0.000 0.306 211 V C 1.238 177.383 176.094 0.084 0.000 1.054 211 V CA -0.033 62.328 62.300 0.101 0.000 1.161 211 V CB 0.389 32.246 31.823 0.057 0.000 0.916 211 V HN 0.613 nan 8.190 nan 0.000 0.490 212 G N 2.483 111.330 108.800 0.078 0.000 2.302 212 G HA2 -0.258 3.702 3.960 0.001 0.000 0.263 212 G HA3 -0.258 3.702 3.960 0.001 0.000 0.263 212 G C 0.161 175.112 174.900 0.084 0.000 0.995 212 G CA 0.578 45.717 45.100 0.064 0.000 0.622 212 G HN 0.974 nan 8.290 nan 0.000 0.538 213 E N 0.656 120.927 120.200 0.119 0.000 2.373 213 E HA 0.435 4.785 4.350 0.001 0.000 0.263 213 E C -0.198 176.482 176.600 0.133 0.000 1.073 213 E CA 0.140 56.622 56.400 0.137 0.000 0.894 213 E CB 1.332 31.151 29.700 0.199 0.000 1.008 213 E HN 0.132 nan 8.360 nan 0.000 0.420 214 S N 1.769 117.544 115.700 0.126 0.000 2.422 214 S HA 0.311 4.781 4.470 0.001 0.000 0.298 214 S C -0.566 174.114 174.600 0.133 0.000 1.118 214 S CA -0.684 57.597 58.200 0.134 0.000 1.083 214 S CB 0.260 63.548 63.200 0.147 0.000 0.971 214 S HN 0.280 nan 8.310 nan 0.000 0.478 215 V N 5.653 125.628 119.914 0.102 0.000 2.715 215 V HA 0.640 4.761 4.120 0.001 0.000 0.310 215 V C -0.552 175.581 176.094 0.066 0.000 1.054 215 V CA -0.980 61.344 62.300 0.040 0.000 0.928 215 V CB 1.711 33.476 31.823 -0.097 0.000 1.007 215 V HN 0.768 nan 8.190 nan 0.000 0.437 216 L N 4.327 125.557 121.223 0.011 0.000 2.342 216 L HA 0.665 5.005 4.340 0.001 0.000 0.276 216 L C -0.696 176.103 176.870 -0.117 0.000 0.997 216 L CA -0.030 54.806 54.840 -0.008 0.000 0.838 216 L CB 1.658 43.699 42.059 -0.029 0.000 1.224 216 L HN 0.445 nan 8.230 nan 0.000 0.416 217 V N 5.626 125.452 119.914 -0.146 0.000 2.407 217 V HA 0.425 4.545 4.120 0.001 0.000 0.278 217 V C -0.210 175.763 176.094 -0.203 0.000 1.037 217 V CA -0.532 61.644 62.300 -0.207 0.000 0.900 217 V CB 1.620 33.308 31.823 -0.225 0.000 0.983 217 V HN 0.583 nan 8.190 nan 0.000 0.459 218 V N 5.754 125.510 119.914 -0.264 0.000 2.357 218 V HA 1.005 5.125 4.120 0.001 0.000 0.284 218 V C 0.115 176.112 176.094 -0.163 0.000 1.018 218 V CA 0.798 62.942 62.300 -0.261 0.000 0.841 218 V CB 0.493 32.029 31.823 -0.479 0.000 0.991 218 V HN 1.350 nan 8.190 nan 0.000 0.437 219 G N 4.078 112.815 108.800 -0.105 0.000 2.317 219 G HA2 0.416 4.376 3.960 0.001 0.000 0.445 219 G HA3 0.416 4.376 3.960 0.001 0.000 0.445 219 G C 0.077 174.934 174.900 -0.071 0.000 1.486 219 G CA -0.170 44.898 45.100 -0.053 0.000 0.991 219 G HN 1.435 nan 8.290 nan 0.000 0.660 220 G N -0.805 107.964 108.800 -0.053 0.000 3.342 220 G HA2 0.700 4.660 3.960 0.001 0.000 0.252 220 G HA3 0.700 4.660 3.960 0.001 0.000 0.252 220 G C 0.820 175.665 174.900 -0.093 0.000 1.011 220 G CA 1.408 46.461 45.100 -0.078 0.000 0.869 220 G HN 1.780 nan 8.290 nan 0.000 0.514 221 A N 0.843 123.623 122.820 -0.066 0.000 2.310 221 A HA 0.540 4.860 4.320 0.001 0.000 0.260 221 A C 2.192 179.710 177.584 -0.111 0.000 1.112 221 A CA 0.745 52.734 52.037 -0.080 0.000 0.804 221 A CB 0.219 19.220 19.000 0.002 0.000 1.081 221 A HN 0.836 nan 8.150 nan 0.000 0.499 222 S N 0.262 115.878 115.700 -0.140 0.000 2.372 222 S HA -0.274 4.196 4.470 0.001 0.000 0.227 222 S C 1.977 176.547 174.600 -0.050 0.000 1.044 222 S CA 2.368 60.494 58.200 -0.124 0.000 1.050 222 S CB -1.397 61.760 63.200 -0.071 0.000 0.901 222 S HN 1.633 nan 8.310 nan 0.000 0.447 223 S N 3.088 118.782 115.700 -0.011 0.000 2.370 223 S HA -0.003 4.468 4.470 0.001 0.000 0.226 223 S C 2.117 176.650 174.600 -0.111 0.000 1.033 223 S CA 1.107 59.297 58.200 -0.018 0.000 1.011 223 S CB -1.160 62.047 63.200 0.011 0.000 0.852 223 S HN 0.935 nan 8.310 nan 0.000 0.457 224 A N 2.805 125.551 122.820 -0.123 0.000 1.930 224 A HA -0.035 4.286 4.320 0.001 0.000 0.217 224 A C 2.178 179.635 177.584 -0.211 0.000 1.175 224 A CA 1.341 53.274 52.037 -0.173 0.000 0.627 224 A CB -0.722 18.195 19.000 -0.139 0.000 0.815 224 A HN 0.578 nan 8.150 nan 0.000 0.443 225 N N 0.579 119.167 118.700 -0.187 0.000 2.244 225 N HA -0.120 4.620 4.740 0.001 0.000 0.183 225 N C 0.983 176.328 175.510 -0.275 0.000 1.016 225 N CA 1.365 54.292 53.050 -0.204 0.000 0.866 225 N CB -0.365 38.021 38.487 -0.169 0.000 0.980 225 N HN 0.447 nan 8.380 nan 0.000 0.430 226 D N 1.106 121.330 120.400 -0.294 0.000 2.097 226 D HA -0.121 4.519 4.640 0.001 0.000 0.195 226 D C 2.084 177.910 176.300 -0.790 0.000 0.989 226 D CA 0.515 54.214 54.000 -0.500 0.000 0.827 226 D CB -0.260 40.380 40.800 -0.267 0.000 0.966 226 D HN 0.098 nan 8.370 nan 0.000 0.456 227 L N 1.059 121.957 121.223 -0.541 0.000 2.042 227 L HA -0.154 4.186 4.340 0.001 0.000 0.210 227 L C 2.327 178.919 176.870 -0.462 0.000 1.076 227 L CA 1.294 55.791 54.840 -0.572 0.000 0.749 227 L CB -0.581 41.147 42.059 -0.552 0.000 0.893 227 L HN -0.134 nan 8.230 nan 0.000 0.432 228 V N -0.299 119.392 119.914 -0.372 0.000 2.332 228 V HA -0.313 3.807 4.120 0.001 0.000 0.248 228 V C 2.763 178.704 176.094 -0.254 0.000 1.055 228 V CA 2.134 64.260 62.300 -0.290 0.000 1.038 228 V CB -0.714 30.963 31.823 -0.244 0.000 0.651 228 V HN 0.449 nan 8.190 nan 0.000 0.450 229 R N -0.967 119.358 120.500 -0.291 0.000 2.066 229 R HA -0.113 4.227 4.340 0.001 0.000 0.232 229 R C 2.321 178.563 176.300 -0.096 0.000 1.131 229 R CA 1.767 57.743 56.100 -0.207 0.000 0.955 229 R CB -0.386 29.766 30.300 -0.246 0.000 0.851 229 R HN 0.678 nan 8.270 nan 0.000 0.432 230 H N -0.119 118.873 119.070 -0.131 0.000 2.387 230 H HA -0.092 4.464 4.556 0.001 0.000 0.299 230 H C 1.889 177.184 175.328 -0.055 0.000 1.099 230 H CA 0.984 56.986 56.048 -0.077 0.000 1.315 230 H CB 0.085 29.778 29.762 -0.115 0.000 1.380 230 H HN 0.146 nan 8.280 nan 0.000 0.513 231 L N -0.171 121.029 121.223 -0.039 0.000 2.509 231 L HA -0.042 4.298 4.340 0.001 0.000 0.222 231 L C 2.130 179.005 176.870 0.007 0.000 1.123 231 L CA 0.342 55.158 54.840 -0.040 0.000 0.856 231 L CB -0.165 41.770 42.059 -0.205 0.000 0.985 231 L HN 0.258 nan 8.230 nan 0.000 0.456 232 T N 1.077 115.623 114.554 -0.013 0.000 2.720 232 T HA -0.084 4.267 4.350 0.001 0.000 0.268 232 T C -0.532 174.268 174.700 0.166 0.000 1.037 232 T CA 1.454 63.571 62.100 0.028 0.000 1.144 232 T CB -0.905 67.945 68.868 -0.029 0.000 0.864 232 T HN 0.309 nan 8.240 nan 0.000 0.444 233 P HA 0.125 nan 4.420 nan 0.000 0.245 233 P C 1.013 178.368 177.300 0.092 0.000 1.212 233 P CA 0.633 63.796 63.100 0.105 0.000 0.774 233 P CB -0.104 31.645 31.700 0.082 0.000 0.999 234 V N -4.187 115.798 119.914 0.117 0.000 3.159 234 V HA 0.484 4.604 4.120 0.001 0.000 0.234 234 V C 1.186 177.354 176.094 0.123 0.000 1.313 234 V CA 0.199 62.567 62.300 0.113 0.000 1.271 234 V CB -1.015 30.897 31.823 0.149 0.000 1.053 234 V HN 0.007 nan 8.190 nan 0.000 0.476 235 A N 1.401 124.308 122.820 0.146 0.000 2.406 235 A HA 0.371 4.691 4.320 0.001 0.000 0.243 235 A C 0.405 178.081 177.584 0.152 0.000 1.082 235 A CA -0.057 52.066 52.037 0.143 0.000 0.786 235 A CB 0.088 19.145 19.000 0.095 0.000 1.029 235 A HN 0.522 nan 8.150 nan 0.000 0.495 236 K N 0.554 121.027 120.400 0.123 0.000 2.436 236 K HA 0.056 4.377 4.320 0.001 0.000 0.275 236 K C -0.746 175.961 176.600 0.179 0.000 0.999 236 K CA -0.035 56.321 56.287 0.114 0.000 0.980 236 K CB 0.060 32.611 32.500 0.086 0.000 0.919 236 K HN 0.809 nan 8.250 nan 0.000 0.484 237 H N 3.845 122.889 119.070 -0.043 0.000 2.582 237 H HA 0.251 4.808 4.556 0.001 0.000 0.345 237 H C -1.855 173.407 175.328 -0.109 0.000 1.104 237 H CA -1.749 54.245 56.048 -0.090 0.000 1.390 237 H CB 0.822 30.540 29.762 -0.073 0.000 1.461 237 H HN 0.547 nan 8.280 nan 0.000 0.551 238 P HA 0.315 nan 4.420 nan 0.000 0.283 238 P C -0.418 176.567 177.300 -0.525 0.000 1.278 238 P CA -0.572 62.285 63.100 -0.405 0.000 0.834 238 P CB 1.846 33.263 31.700 -0.471 0.000 1.150 239 I N 0.836 121.102 120.570 -0.506 0.000 2.353 239 I HA 0.225 4.395 4.170 0.001 0.000 0.293 239 I C -0.044 175.798 176.117 -0.460 0.000 0.992 239 I CA -0.740 60.330 61.300 -0.383 0.000 1.268 239 I CB 0.426 38.255 38.000 -0.285 0.000 1.387 239 I HN 0.266 nan 8.210 nan 0.000 0.478 240 Y N 4.653 124.873 120.300 -0.133 0.000 2.334 240 Y HA 0.439 4.990 4.550 0.001 0.000 0.328 240 Y C 0.188 175.997 175.900 -0.152 0.000 1.130 240 Y CA -0.383 57.638 58.100 -0.131 0.000 1.163 240 Y CB 1.216 39.608 38.460 -0.115 0.000 1.207 240 Y HN 0.463 nan 8.280 nan 0.000 0.471 241 Q N 1.728 121.532 119.800 0.005 0.000 2.304 241 Q HA 0.380 4.721 4.340 0.001 0.000 0.270 241 Q C -1.348 174.614 176.000 -0.064 0.000 1.035 241 Q CA -0.638 55.124 55.803 -0.070 0.000 0.781 241 Q CB 1.776 30.448 28.738 -0.109 0.000 1.261 241 Q HN 0.665 nan 8.270 nan 0.000 0.444 242 S N 5.537 121.180 115.700 -0.095 0.000 2.404 242 S HA 0.410 4.880 4.470 0.001 0.000 0.309 242 S C -0.631 173.920 174.600 -0.082 0.000 1.076 242 S CA -0.630 57.512 58.200 -0.096 0.000 1.095 242 S CB 0.133 63.253 63.200 -0.133 0.000 0.972 242 S HN 0.553 nan 8.310 nan 0.000 0.484 243 L N 6.285 127.469 121.223 -0.066 0.000 2.295 243 L HA 0.355 4.696 4.340 0.001 0.000 0.285 243 L C 1.110 177.957 176.870 -0.040 0.000 1.035 243 L CA -0.399 54.409 54.840 -0.054 0.000 0.806 243 L CB 1.154 43.179 42.059 -0.056 0.000 1.214 243 L HN 0.619 nan 8.230 nan 0.000 0.426 244 L N 3.835 125.044 121.223 -0.024 0.000 2.030 244 L HA -0.211 4.130 4.340 0.001 0.000 0.222 244 L C 2.092 178.951 176.870 -0.018 0.000 1.082 244 L CA 2.378 57.212 54.840 -0.011 0.000 0.785 244 L CB -1.026 41.036 42.059 0.006 0.000 0.895 244 L HN 0.875 nan 8.230 nan 0.000 0.439 245 G N -2.233 106.553 108.800 -0.023 0.000 3.189 245 G HA2 0.465 4.425 3.960 0.001 0.000 0.225 245 G HA3 0.465 4.425 3.960 0.001 0.000 0.225 245 G C 0.730 175.611 174.900 -0.032 0.000 1.159 245 G CA 0.410 45.495 45.100 -0.025 0.000 0.763 245 G HN 0.755 nan 8.290 nan 0.000 0.549 246 G N -1.576 107.202 108.800 -0.037 0.000 2.728 246 G HA2 0.442 4.402 3.960 0.001 0.000 0.294 246 G HA3 0.442 4.402 3.960 0.001 0.000 0.294 246 G C 0.123 174.996 174.900 -0.044 0.000 1.342 246 G CA -0.425 44.651 45.100 -0.041 0.000 0.866 246 G HN 1.349 nan 8.290 nan 0.000 0.534 247 G N -2.253 106.519 108.800 -0.046 0.000 2.788 247 G HA2 0.641 4.602 3.960 0.001 0.000 0.293 247 G HA3 0.641 4.602 3.960 0.001 0.000 0.293 247 G C -0.151 174.721 174.900 -0.048 0.000 1.392 247 G CA 0.678 45.748 45.100 -0.051 0.000 0.810 247 G HN 0.564 nan 8.290 nan 0.000 0.508 248 D N -0.599 119.771 120.400 -0.051 0.000 2.389 248 D HA 0.108 4.749 4.640 0.001 0.000 0.206 248 D C 0.819 177.088 176.300 -0.051 0.000 1.055 248 D CA 0.347 54.320 54.000 -0.046 0.000 0.856 248 D CB 0.985 41.759 40.800 -0.044 0.000 0.957 248 D HN 0.212 nan 8.370 nan 0.000 0.509 249 I N 2.237 122.770 120.570 -0.061 0.000 2.337 249 I HA 0.053 4.224 4.170 0.001 0.000 0.291 249 I C 0.099 176.172 176.117 -0.074 0.000 1.046 249 I CA 0.086 61.344 61.300 -0.071 0.000 1.324 249 I CB 0.652 38.600 38.000 -0.086 0.000 1.409 249 I HN -0.321 nan 8.210 nan 0.000 0.494 250 Q N 5.978 125.737 119.800 -0.069 0.000 3.394 250 Q HA 0.377 4.718 4.340 0.001 0.000 0.285 250 Q C -0.910 175.045 176.000 -0.074 0.000 0.866 250 Q CA -0.387 55.375 55.803 -0.068 0.000 0.844 250 Q CB 0.654 29.365 28.738 -0.046 0.000 1.472 250 Q HN 0.600 nan 8.270 nan 0.000 0.401 251 N N 0.801 119.443 118.700 -0.098 0.000 2.645 251 N HA 0.093 4.834 4.740 0.001 0.000 0.308 251 N C 1.024 176.470 175.510 -0.107 0.000 1.335 251 N CA -0.489 52.506 53.050 -0.091 0.000 0.909 251 N CB 0.954 39.385 38.487 -0.094 0.000 1.109 251 N HN 0.250 nan 8.380 nan 0.000 0.555 252 E N 0.451 120.597 120.200 -0.091 0.000 2.250 252 E HA -0.047 4.303 4.350 0.001 0.000 0.192 252 E C 0.983 177.490 176.600 -0.155 0.000 0.986 252 E CA 0.772 57.127 56.400 -0.075 0.000 0.849 252 E CB 0.157 29.853 29.700 -0.007 0.000 0.797 252 E HN 0.546 nan 8.360 nan 0.000 0.482 253 S N -0.163 115.386 115.700 -0.252 0.000 2.497 253 S HA 0.153 4.624 4.470 0.001 0.000 0.218 253 S C 0.557 174.870 174.600 -0.478 0.000 1.023 253 S CA -0.481 57.368 58.200 -0.584 0.000 0.913 253 S CB 0.368 63.234 63.200 -0.556 0.000 0.800 253 S HN 0.124 nan 8.310 nan 0.000 0.505 254 L N 2.180 123.211 121.223 -0.319 0.000 2.439 254 L HA 0.575 4.915 4.340 0.001 0.000 0.270 254 L C -1.662 175.066 176.870 -0.237 0.000 0.972 254 L CA -0.265 54.405 54.840 -0.284 0.000 0.836 254 L CB 2.066 43.996 42.059 -0.216 0.000 1.255 254 L HN -0.013 nan 8.230 nan 0.000 0.404 255 Q N 4.739 124.375 119.800 -0.274 0.000 2.508 255 Q HA 0.369 4.709 4.340 0.001 0.000 0.247 255 Q C -1.064 174.900 176.000 -0.060 0.000 1.047 255 Q CA -0.222 55.483 55.803 -0.162 0.000 0.783 255 Q CB 1.686 30.311 28.738 -0.189 0.000 1.172 255 Q HN 0.664 nan 8.270 nan 0.000 0.515 256 Q N 1.198 120.960 119.800 -0.062 0.000 2.314 256 Q HA 0.418 4.758 4.340 0.001 0.000 0.258 256 Q C 0.271 176.259 176.000 -0.019 0.000 0.954 256 Q CA -0.239 55.535 55.803 -0.047 0.000 0.890 256 Q CB 1.317 30.015 28.738 -0.065 0.000 1.210 256 Q HN 0.429 nan 8.270 nan 0.000 0.410 257 V N -0.497 119.405 119.914 -0.019 0.000 3.102 257 V HA 0.697 4.817 4.120 0.001 0.000 0.312 257 V C -2.702 173.361 176.094 -0.051 0.000 1.135 257 V CA -2.716 59.567 62.300 -0.029 0.000 1.022 257 V CB 1.878 33.684 31.823 -0.029 0.000 1.056 257 V HN 0.616 nan 8.190 nan 0.000 0.436 258 P HA 0.205 nan 4.420 nan 0.000 0.275 258 P C -0.261 176.998 177.300 -0.067 0.000 1.266 258 P CA -0.207 62.860 63.100 -0.054 0.000 0.793 258 P CB 0.308 31.980 31.700 -0.046 0.000 1.074 259 E N 0.000 120.168 120.200 -0.053 0.000 2.485 259 E HA 0.025 4.375 4.350 0.001 0.000 0.266 259 E C -0.083 176.469 176.600 -0.080 0.000 1.090 259 E CA -0.085 56.283 56.400 -0.053 0.000 0.987 259 E CB -0.203 29.483 29.700 -0.024 0.000 0.974 259 E HN 0.292 nan 8.360 nan 0.000 0.455 260 I N 1.867 122.380 120.570 -0.095 0.000 2.428 260 I HA 0.007 4.178 4.170 0.001 0.000 0.289 260 I C 0.882 176.935 176.117 -0.106 0.000 1.019 260 I CA -0.147 61.057 61.300 -0.161 0.000 1.351 260 I CB 1.407 39.251 38.000 -0.260 0.000 1.412 260 I HN 0.632 nan 8.210 nan 0.000 0.513 261 T N 4.478 118.964 114.554 -0.114 0.000 2.988 261 T HA 0.175 4.526 4.350 0.001 0.000 0.240 261 T C 0.392 175.045 174.700 -0.078 0.000 1.014 261 T CA 0.590 62.651 62.100 -0.065 0.000 1.155 261 T CB 0.296 69.143 68.868 -0.036 0.000 0.872 261 T HN 0.471 nan 8.240 nan 0.000 0.440 262 K N -0.119 120.209 120.400 -0.119 0.000 2.536 262 K HA 0.537 4.858 4.320 0.001 0.000 0.269 262 K C -1.927 174.564 176.600 -0.181 0.000 0.965 262 K CA -0.685 55.542 56.287 -0.099 0.000 0.860 262 K CB 2.078 34.482 32.500 -0.159 0.000 1.423 262 K HN -0.014 nan 8.250 nan 0.000 0.438 263 F N 1.130 121.046 119.950 -0.056 0.000 2.449 263 F HA 0.172 4.700 4.527 0.001 0.000 0.342 263 F C 0.081 175.877 175.800 -0.007 0.000 1.127 263 F CA -0.580 57.334 58.000 -0.144 0.000 0.975 263 F CB 1.356 40.157 39.000 -0.332 0.000 1.146 263 F HN 0.332 nan 8.300 nan 0.000 0.444 264 D N 6.104 126.650 120.400 0.243 0.000 2.380 264 D HA 0.208 4.848 4.640 0.001 0.000 0.230 264 D C -1.978 174.501 176.300 0.299 0.000 1.154 264 D CA -1.954 52.188 54.000 0.237 0.000 0.859 264 D CB 1.841 42.816 40.800 0.293 0.000 1.045 264 D HN 0.203 nan 8.370 nan 0.000 0.495 265 P HA -0.107 nan 4.420 nan 0.000 0.217 265 P C 1.415 178.816 177.300 0.169 0.000 1.150 265 P CA 1.340 64.597 63.100 0.262 0.000 0.832 265 P CB 0.174 31.977 31.700 0.172 0.000 0.787 266 T N -4.180 110.451 114.554 0.129 0.000 2.985 266 T HA -0.066 4.284 4.350 0.001 0.000 0.266 266 T C 1.621 176.377 174.700 0.095 0.000 1.076 266 T CA 1.786 63.940 62.100 0.090 0.000 1.135 266 T CB -1.366 67.542 68.868 0.066 0.000 0.890 266 T HN 0.173 nan 8.240 nan 0.000 0.480 267 T N -1.464 113.166 114.554 0.127 0.000 3.023 267 T HA 0.302 4.652 4.350 0.001 0.000 0.253 267 T C 0.803 175.588 174.700 0.140 0.000 1.038 267 T CA -0.450 61.718 62.100 0.112 0.000 0.962 267 T CB -0.370 68.563 68.868 0.109 0.000 1.018 267 T HN 0.441 nan 8.240 nan 0.000 0.521 268 R N 1.515 122.151 120.500 0.227 0.000 3.416 268 R HA -0.127 4.213 4.340 0.001 0.000 0.263 268 R C -0.973 175.497 176.300 0.283 0.000 1.053 268 R CA 0.655 56.980 56.100 0.375 0.000 0.705 268 R CB -2.080 28.368 30.300 0.247 0.000 1.124 268 R HN 0.680 nan 8.270 nan 0.000 0.444 269 E N 0.412 120.715 120.200 0.171 0.000 2.202 269 E HA 0.483 4.833 4.350 0.001 0.000 0.272 269 E C 0.031 176.581 176.600 -0.084 0.000 0.951 269 E CA -0.809 55.582 56.400 -0.015 0.000 0.813 269 E CB 1.452 31.082 29.700 -0.117 0.000 1.151 269 E HN 0.156 nan 8.360 nan 0.000 0.398 270 I N 2.890 123.302 120.570 -0.264 0.000 2.355 270 I HA 0.204 4.374 4.170 0.001 0.000 0.288 270 I C -0.988 174.893 176.117 -0.394 0.000 0.999 270 I CA -0.749 60.314 61.300 -0.395 0.000 1.163 270 I CB 0.514 38.236 38.000 -0.463 0.000 1.316 270 I HN 0.399 nan 8.210 nan 0.000 0.454 271 Y N 6.715 126.808 120.300 -0.344 0.000 2.404 271 Y HA 0.417 4.968 4.550 0.001 0.000 0.344 271 Y C 0.108 175.860 175.900 -0.246 0.000 0.995 271 Y CA -0.264 57.692 58.100 -0.240 0.000 1.201 271 Y CB 0.665 39.019 38.460 -0.176 0.000 1.151 271 Y HN 0.351 nan 8.280 nan 0.000 0.517 272 L N 3.838 124.994 121.223 -0.111 0.000 2.334 272 L HA 0.409 4.749 4.340 0.001 0.000 0.275 272 L C 0.270 177.109 176.870 -0.053 0.000 1.036 272 L CA -1.185 53.589 54.840 -0.110 0.000 0.807 272 L CB 1.224 43.199 42.059 -0.140 0.000 1.231 272 L HN 0.493 nan 8.230 nan 0.000 0.438 273 K N 1.355 121.727 120.400 -0.048 0.000 2.489 273 K HA 0.154 4.475 4.320 0.001 0.000 0.278 273 K C 0.892 177.475 176.600 -0.029 0.000 1.000 273 K CA 1.116 57.386 56.287 -0.029 0.000 1.012 273 K CB 0.259 32.742 32.500 -0.029 0.000 0.903 273 K HN 0.858 nan 8.250 nan 0.000 0.485 274 G N 2.150 110.939 108.800 -0.018 0.000 2.159 274 G HA2 -0.191 3.770 3.960 0.001 0.000 0.227 274 G HA3 -0.191 3.770 3.960 0.001 0.000 0.227 274 G C 0.725 175.615 174.900 -0.018 0.000 0.986 274 G CA 0.148 45.236 45.100 -0.020 0.000 0.651 274 G HN 1.446 nan 8.290 nan 0.000 0.523 275 G N -0.646 108.150 108.800 -0.006 0.000 2.205 275 G HA2 -0.129 3.831 3.960 0.001 0.000 0.261 275 G HA3 -0.129 3.831 3.960 0.001 0.000 0.261 275 G C 0.490 175.365 174.900 -0.042 0.000 0.980 275 G CA 1.217 46.317 45.100 0.000 0.000 0.632 275 G HN 1.755 nan 8.290 nan 0.000 0.533 276 K N 0.746 121.105 120.400 -0.068 0.000 2.350 276 K HA 0.589 4.909 4.320 0.001 0.000 0.279 276 K C -0.075 176.410 176.600 -0.191 0.000 1.027 276 K CA -0.002 56.218 56.287 -0.111 0.000 0.969 276 K CB 1.300 33.742 32.500 -0.098 0.000 0.954 276 K HN 0.753 nan 8.250 nan 0.000 0.474 277 V N 6.524 126.287 119.914 -0.251 0.000 2.588 277 V HA 0.523 4.644 4.120 0.001 0.000 0.304 277 V C -1.253 174.631 176.094 -0.350 0.000 1.042 277 V CA -0.896 61.165 62.300 -0.399 0.000 0.877 277 V CB 1.285 32.790 31.823 -0.529 0.000 0.996 277 V HN 0.762 nan 8.190 nan 0.000 0.425 278 L N 6.140 127.130 121.223 -0.387 0.000 2.334 278 L HA 0.837 5.178 4.340 0.001 0.000 0.276 278 L C -0.090 176.615 176.870 -0.274 0.000 1.014 278 L CA -0.264 54.351 54.840 -0.376 0.000 0.815 278 L CB 2.240 44.010 42.059 -0.483 0.000 1.268 278 L HN 0.862 nan 8.230 nan 0.000 0.428 279 S N 0.303 115.881 115.700 -0.204 0.000 2.588 279 S HA 0.508 4.978 4.470 0.001 0.000 0.275 279 S C -0.436 174.137 174.600 -0.045 0.000 1.130 279 S CA -0.873 57.269 58.200 -0.097 0.000 0.855 279 S CB 1.879 65.031 63.200 -0.080 0.000 1.116 279 S HN 0.686 nan 8.310 nan 0.000 0.472 280 N N -0.081 118.626 118.700 0.012 0.000 2.780 280 N HA -0.105 4.636 4.740 0.001 0.000 0.248 280 N C -0.964 174.579 175.510 0.056 0.000 1.102 280 N CA 0.547 53.618 53.050 0.036 0.000 0.697 280 N CB -1.239 37.266 38.487 0.030 0.000 1.028 280 N HN 0.688 nan 8.380 nan 0.000 0.554 281 I N 1.377 121.991 120.570 0.072 0.000 2.308 281 I HA 0.075 4.245 4.170 0.001 0.000 0.293 281 I C 1.501 177.697 176.117 0.131 0.000 1.078 281 I CA -0.167 61.191 61.300 0.097 0.000 1.292 281 I CB 0.764 38.818 38.000 0.091 0.000 1.423 281 I HN 0.002 nan 8.210 nan 0.000 0.493 282 D N 5.926 126.396 120.400 0.117 0.000 2.117 282 D HA -0.056 4.585 4.640 0.001 0.000 0.198 282 D C 0.669 177.051 176.300 0.137 0.000 0.982 282 D CA 1.319 55.387 54.000 0.113 0.000 0.828 282 D CB 0.454 41.323 40.800 0.115 0.000 0.967 282 D HN 0.419 nan 8.370 nan 0.000 0.464 283 R N 0.353 120.946 120.500 0.155 0.000 2.628 283 R HA 0.518 4.858 4.340 0.001 0.000 0.288 283 R C -0.946 175.424 176.300 0.117 0.000 0.980 283 R CA -0.664 55.533 56.100 0.162 0.000 0.891 283 R CB 2.638 33.069 30.300 0.219 0.000 1.188 283 R HN -0.186 nan 8.270 nan 0.000 0.450 284 V N 4.921 124.922 119.914 0.145 0.000 2.384 284 V HA 0.485 4.605 4.120 0.001 0.000 0.287 284 V C 0.156 176.276 176.094 0.045 0.000 1.020 284 V CA -0.616 61.740 62.300 0.094 0.000 0.850 284 V CB 1.711 33.666 31.823 0.220 0.000 0.987 284 V HN 0.566 nan 8.190 nan 0.000 0.436 285 I N 5.221 125.740 120.570 -0.086 0.000 2.390 285 I HA 0.360 4.531 4.170 0.001 0.000 0.283 285 I C -0.911 175.121 176.117 -0.142 0.000 1.016 285 I CA -0.640 60.609 61.300 -0.085 0.000 1.151 285 I CB 1.106 38.983 38.000 -0.206 0.000 1.293 285 I HN 0.491 nan 8.210 nan 0.000 0.458 286 Y N 4.885 125.167 120.300 -0.029 0.000 2.531 286 Y HA 0.077 4.627 4.550 0.001 0.000 0.347 286 Y C 0.650 176.472 175.900 -0.131 0.000 1.024 286 Y CA 0.100 58.188 58.100 -0.021 0.000 1.306 286 Y CB 0.606 39.108 38.460 0.069 0.000 1.149 286 Y HN 0.576 nan 8.280 nan 0.000 0.527 287 C N 2.686 121.956 119.300 -0.051 0.000 2.626 287 C HA 0.141 4.602 4.460 0.001 0.000 0.356 287 C C 1.149 176.148 174.990 0.016 0.000 1.398 287 C CA -0.441 58.510 59.018 -0.113 0.000 1.678 287 C CB -1.745 25.912 27.740 -0.138 0.000 2.430 287 C HN 0.908 nan 8.230 nan 0.000 0.561 288 T N -1.902 112.733 114.554 0.134 0.000 3.243 288 T HA 0.491 4.842 4.350 0.001 0.000 0.264 288 T C 1.068 175.971 174.700 0.338 0.000 1.000 288 T CA 0.540 62.792 62.100 0.253 0.000 0.901 288 T CB 0.135 69.187 68.868 0.306 0.000 1.083 288 T HN 0.956 nan 8.240 nan 0.000 0.559 289 G N 1.291 110.237 108.800 0.243 0.000 2.601 289 G HA2 -0.151 3.809 3.960 0.001 0.000 0.261 289 G HA3 -0.151 3.809 3.960 0.001 0.000 0.261 289 G C -0.788 174.243 174.900 0.218 0.000 1.289 289 G CA -0.099 45.204 45.100 0.338 0.000 0.920 289 G HN 0.492 nan 8.290 nan 0.000 0.571 290 Y N -1.562 118.970 120.300 0.387 0.000 2.773 290 Y HA 0.813 5.364 4.550 0.001 0.000 0.323 290 Y C 0.771 176.793 175.900 0.203 0.000 1.183 290 Y CA -1.074 57.212 58.100 0.311 0.000 1.144 290 Y CB 1.137 39.792 38.460 0.326 0.000 1.340 290 Y HN 0.574 nan 8.280 nan 0.000 0.531 291 L N 0.305 121.714 121.223 0.311 0.000 2.354 291 L HA 0.461 4.802 4.340 0.001 0.000 0.269 291 L C -1.276 175.683 176.870 0.149 0.000 1.005 291 L CA -1.106 53.853 54.840 0.199 0.000 0.819 291 L CB 1.565 43.720 42.059 0.160 0.000 1.311 291 L HN 0.501 nan 8.230 nan 0.000 0.423 292 Y N 0.650 121.003 120.300 0.087 0.000 2.379 292 Y HA 0.316 4.866 4.550 0.001 0.000 0.337 292 Y C 0.671 176.596 175.900 0.041 0.000 1.238 292 Y CA 0.479 58.615 58.100 0.062 0.000 1.405 292 Y CB 1.415 39.876 38.460 0.001 0.000 1.310 292 Y HN 0.460 nan 8.280 nan 0.000 0.569 293 S N 0.782 116.587 115.700 0.176 0.000 2.546 293 S HA 0.617 5.088 4.470 0.001 0.000 0.272 293 S C -1.782 172.849 174.600 0.052 0.000 1.140 293 S CA -0.700 57.547 58.200 0.078 0.000 0.920 293 S CB 0.902 64.120 63.200 0.030 0.000 1.083 293 S HN 0.343 nan 8.310 nan 0.000 0.476 294 V N 6.764 126.677 119.914 -0.002 0.000 2.320 294 V HA 0.384 4.505 4.120 0.001 0.000 0.257 294 V C -2.058 173.874 176.094 -0.270 0.000 0.996 294 V CA -1.228 61.058 62.300 -0.022 0.000 0.928 294 V CB 1.198 33.131 31.823 0.183 0.000 1.169 294 V HN 0.781 nan 8.190 nan 0.000 0.475 295 P HA 0.131 nan 4.420 nan 0.000 0.238 295 P C -0.600 176.258 177.300 -0.736 0.000 1.714 295 P CA 0.289 63.047 63.100 -0.569 0.000 0.908 295 P CB -0.660 30.758 31.700 -0.470 0.000 1.893 296 F N 0.236 120.201 119.950 0.025 0.000 2.610 296 F HA 0.350 4.877 4.527 0.001 0.000 0.355 296 F C -1.453 174.366 175.800 0.032 0.000 1.140 296 F CA -2.681 55.329 58.000 0.017 0.000 1.037 296 F CB 1.673 40.669 39.000 -0.006 0.000 1.287 296 F HN -0.141 nan 8.300 nan 0.000 0.457 297 P HA -0.292 nan 4.420 nan 0.000 0.225 297 P C 1.510 178.883 177.300 0.121 0.000 1.154 297 P CA 2.022 65.188 63.100 0.109 0.000 0.933 297 P CB 0.191 31.947 31.700 0.092 0.000 0.790 298 S N -1.753 114.034 115.700 0.145 0.000 2.442 298 S HA -0.047 4.424 4.470 0.001 0.000 0.236 298 S C 1.674 176.368 174.600 0.156 0.000 1.007 298 S CA 0.912 59.194 58.200 0.137 0.000 0.965 298 S CB -0.643 62.641 63.200 0.140 0.000 0.773 298 S HN 0.144 nan 8.310 nan 0.000 0.504 299 L N -0.166 121.165 121.223 0.181 0.000 2.470 299 L HA 0.284 4.625 4.340 0.001 0.000 0.219 299 L C 2.442 179.393 176.870 0.135 0.000 1.071 299 L CA 0.533 55.473 54.840 0.167 0.000 0.850 299 L CB -0.348 41.829 42.059 0.196 0.000 1.040 299 L HN 0.253 nan 8.230 nan 0.000 0.475 300 A N 1.390 124.281 122.820 0.120 0.000 1.970 300 A HA -0.151 4.169 4.320 0.001 0.000 0.216 300 A C 2.279 179.904 177.584 0.068 0.000 1.170 300 A CA 1.267 53.350 52.037 0.077 0.000 0.645 300 A CB -0.252 18.777 19.000 0.048 0.000 0.816 300 A HN 0.451 nan 8.150 nan 0.000 0.447 301 K N 0.202 120.647 120.400 0.076 0.000 2.211 301 K HA 0.027 4.347 4.320 0.001 0.000 0.203 301 K C 0.116 176.760 176.600 0.072 0.000 1.050 301 K CA 0.380 56.707 56.287 0.066 0.000 0.945 301 K CB -0.726 31.813 32.500 0.065 0.000 0.732 301 K HN 0.397 nan 8.250 nan 0.000 0.451 302 L N 2.531 123.811 121.223 0.094 0.000 2.615 302 L HA 0.015 4.356 4.340 0.001 0.000 0.271 302 L C 1.005 177.930 176.870 0.090 0.000 1.183 302 L CA 0.274 55.180 54.840 0.110 0.000 0.933 302 L CB 0.223 42.377 42.059 0.158 0.000 1.199 302 L HN 0.260 nan 8.230 nan 0.000 0.487 303 K N 1.105 121.550 120.400 0.075 0.000 2.399 303 K HA 0.046 4.366 4.320 0.001 0.000 0.196 303 K C 0.917 177.551 176.600 0.055 0.000 1.117 303 K CA -0.071 56.248 56.287 0.053 0.000 0.965 303 K CB 0.768 33.291 32.500 0.038 0.000 0.983 303 K HN 0.581 nan 8.250 nan 0.000 0.531 304 S N 2.335 118.078 115.700 0.071 0.000 2.573 304 S HA -0.004 4.466 4.470 0.001 0.000 0.297 304 S C -1.858 172.792 174.600 0.083 0.000 1.280 304 S CA -1.019 57.224 58.200 0.071 0.000 1.061 304 S CB 0.654 63.902 63.200 0.080 0.000 0.812 304 S HN -0.095 nan 8.310 nan 0.000 0.500 305 P HA -0.157 nan 4.420 nan 0.000 0.216 305 P C 1.142 178.528 177.300 0.142 0.000 1.150 305 P CA 1.304 64.451 63.100 0.078 0.000 0.843 305 P CB 0.025 31.760 31.700 0.059 0.000 0.787 306 E N -1.253 119.016 120.200 0.116 0.000 2.478 306 E HA -0.012 4.338 4.350 0.001 0.000 0.194 306 E C 1.154 177.821 176.600 0.112 0.000 1.045 306 E CA 1.350 57.815 56.400 0.108 0.000 0.868 306 E CB -0.888 28.852 29.700 0.067 0.000 0.885 306 E HN 0.345 nan 8.360 nan 0.000 0.505 307 T N -1.360 113.292 114.554 0.164 0.000 2.964 307 T HA 0.067 4.417 4.350 0.001 0.000 0.250 307 T C 0.941 175.857 174.700 0.361 0.000 0.982 307 T CA -0.217 62.036 62.100 0.255 0.000 0.959 307 T CB -0.125 68.880 68.868 0.228 0.000 1.141 307 T HN 0.185 nan 8.240 nan 0.000 0.494 308 K N 1.474 122.020 120.400 0.243 0.000 2.518 308 K HA 0.110 4.430 4.320 0.001 0.000 0.276 308 K C 0.283 177.020 176.600 0.229 0.000 0.974 308 K CA -0.333 56.071 56.287 0.195 0.000 0.986 308 K CB 0.557 33.118 32.500 0.100 0.000 0.901 308 K HN -0.018 nan 8.250 nan 0.000 0.497 309 L N 1.418 122.723 121.223 0.136 0.000 2.526 309 L HA 0.314 4.654 4.340 0.001 0.000 0.210 309 L C 0.577 177.414 176.870 -0.055 0.000 1.048 309 L CA 0.399 55.278 54.840 0.064 0.000 0.852 309 L CB -0.224 41.870 42.059 0.059 0.000 1.128 309 L HN 0.749 nan 8.230 nan 0.000 0.482 310 I N 0.771 121.319 120.570 -0.035 0.000 2.545 310 I HA 0.213 4.383 4.170 0.001 0.000 0.292 310 I C 0.205 176.279 176.117 -0.073 0.000 1.040 310 I CA -0.213 61.035 61.300 -0.086 0.000 1.068 310 I CB 2.117 40.102 38.000 -0.025 0.000 1.251 310 I HN 0.184 nan 8.210 nan 0.000 0.424 311 D N 3.837 124.169 120.400 -0.114 0.000 3.137 311 D HA -0.021 4.620 4.640 0.001 0.000 0.236 311 D C 0.595 176.868 176.300 -0.045 0.000 1.557 311 D CA 0.225 54.182 54.000 -0.072 0.000 1.305 311 D CB 0.173 40.919 40.800 -0.090 0.000 1.065 311 D HN 0.525 nan 8.370 nan 0.000 0.290 312 D N -0.221 120.148 120.400 -0.051 0.000 2.369 312 D HA 0.151 4.791 4.640 0.001 0.000 0.211 312 D C 1.439 177.735 176.300 -0.007 0.000 1.077 312 D CA 0.803 54.793 54.000 -0.017 0.000 0.842 312 D CB 0.738 41.531 40.800 -0.011 0.000 0.947 312 D HN 0.565 nan 8.370 nan 0.000 0.509 313 G N 1.138 109.930 108.800 -0.013 0.000 2.176 313 G HA2 -0.378 3.583 3.960 0.001 0.000 0.253 313 G HA3 -0.378 3.583 3.960 0.001 0.000 0.253 313 G C 1.137 176.116 174.900 0.131 0.000 0.979 313 G CA 0.831 45.969 45.100 0.064 0.000 0.641 313 G HN 0.582 nan 8.290 nan 0.000 0.530 314 S N 0.242 115.977 115.700 0.059 0.000 2.453 314 S HA 0.272 4.743 4.470 0.001 0.000 0.231 314 S C 0.867 175.538 174.600 0.118 0.000 1.005 314 S CA 1.545 59.816 58.200 0.118 0.000 0.949 314 S CB -0.280 62.981 63.200 0.101 0.000 0.774 314 S HN 1.947 nan 8.310 nan 0.000 0.510 315 H N -2.262 116.652 119.070 -0.260 0.000 2.894 315 H HA 0.461 5.017 4.556 0.001 0.000 0.282 315 H C -2.137 172.934 175.328 -0.428 0.000 1.448 315 H CA -0.889 54.768 56.048 -0.652 0.000 1.158 315 H CB 0.744 30.071 29.762 -0.725 0.000 1.818 315 H HN -0.023 nan 8.280 nan 0.000 0.493 316 V N 2.118 121.786 119.914 -0.409 0.000 2.370 316 V HA 0.198 4.319 4.120 0.001 0.000 0.279 316 V C 0.130 176.010 176.094 -0.357 0.000 1.029 316 V CA -0.312 61.752 62.300 -0.392 0.000 0.870 316 V CB 0.473 32.040 31.823 -0.426 0.000 0.984 316 V HN 0.762 nan 8.190 nan 0.000 0.451 317 H N 4.991 123.778 119.070 -0.471 0.000 2.505 317 H HA 0.388 4.944 4.556 0.001 0.000 0.355 317 H C 0.890 176.256 175.328 0.064 0.000 1.179 317 H CA 0.296 56.214 56.048 -0.217 0.000 1.343 317 H CB 0.641 30.310 29.762 -0.154 0.000 1.501 317 H HN 0.706 nan 8.280 nan 0.000 0.569 318 N N 0.677 119.221 118.700 -0.260 0.000 2.780 318 N HA -0.165 4.576 4.740 0.001 0.000 0.248 318 N C -1.157 174.483 175.510 0.218 0.000 1.102 318 N CA 1.045 54.122 53.050 0.045 0.000 0.697 318 N CB -1.584 37.019 38.487 0.193 0.000 1.028 318 N HN 0.346 nan 8.380 nan 0.000 0.554 319 V N -1.263 118.802 119.914 0.251 0.000 2.304 319 V HA 0.432 4.552 4.120 0.001 0.000 0.278 319 V C 0.216 176.465 176.094 0.259 0.000 1.018 319 V CA -1.183 61.291 62.300 0.290 0.000 0.814 319 V CB 1.102 33.033 31.823 0.180 0.000 1.021 319 V HN 0.192 nan 8.190 nan 0.000 0.440 320 Y N 5.981 126.337 120.300 0.093 0.000 2.632 320 Y HA 0.228 4.778 4.550 0.001 0.000 0.329 320 Y C 1.197 176.838 175.900 -0.433 0.000 1.174 320 Y CA 0.466 58.424 58.100 -0.235 0.000 1.469 320 Y CB 0.481 38.895 38.460 -0.077 0.000 1.242 320 Y HN 0.932 nan 8.280 nan 0.000 0.540 321 Q N 5.299 123.889 119.800 -2.017 0.000 2.439 321 Q HA -0.331 4.009 4.340 0.001 0.000 0.247 321 Q C 0.299 176.070 176.000 -0.381 0.000 0.899 321 Q CA 1.618 56.636 55.803 -1.309 0.000 1.201 321 Q CB -2.010 26.221 28.738 -0.844 0.000 1.608 321 Q HN 1.150 nan 8.270 nan 0.000 0.563 322 H N -3.802 115.222 119.070 -0.076 0.000 3.415 322 H HA -0.219 4.338 4.556 0.001 0.000 0.213 322 H C 1.132 176.508 175.328 0.080 0.000 1.091 322 H CA 1.584 57.725 56.048 0.155 0.000 1.182 322 H CB -1.534 28.314 29.762 0.144 0.000 1.160 322 H HN 0.468 nan 8.280 nan 0.000 0.319 323 I N -0.839 119.807 120.570 0.127 0.000 3.744 323 I HA 0.069 4.239 4.170 0.001 0.000 0.240 323 I C 0.512 176.631 176.117 0.004 0.000 1.096 323 I CA 0.184 61.470 61.300 -0.023 0.000 1.558 323 I CB 0.080 37.894 38.000 -0.311 0.000 1.531 323 I HN -0.155 nan 8.210 nan 0.000 0.459 324 F N 1.163 121.224 119.950 0.185 0.000 2.438 324 F HA 0.177 4.704 4.527 0.001 0.000 0.356 324 F C 0.012 176.027 175.800 0.359 0.000 1.099 324 F CA -0.658 57.506 58.000 0.274 0.000 1.185 324 F CB -0.275 38.873 39.000 0.246 0.000 1.115 324 F HN 0.003 nan 8.300 nan 0.000 0.526 325 Y N 4.748 125.309 120.300 0.435 0.000 2.754 325 Y HA 0.093 4.644 4.550 0.001 0.000 0.349 325 Y C 1.126 177.219 175.900 0.321 0.000 1.179 325 Y CA -0.713 57.600 58.100 0.354 0.000 1.538 325 Y CB -0.092 38.590 38.460 0.370 0.000 1.200 325 Y HN 0.652 nan 8.280 nan 0.000 0.522 326 I N 7.563 128.168 120.570 0.057 0.000 2.113 326 I HA -0.327 3.844 4.170 0.001 0.000 0.242 326 I C -0.533 175.489 176.117 -0.160 0.000 1.064 326 I CA 1.506 62.786 61.300 -0.033 0.000 1.320 326 I CB -1.417 36.575 38.000 -0.013 0.000 1.028 326 I HN 0.525 nan 8.210 nan 0.000 0.406 327 P HA -0.142 nan 4.420 nan 0.000 0.216 327 P C 0.248 177.517 177.300 -0.053 0.000 1.150 327 P CA 1.540 64.469 63.100 -0.285 0.000 0.837 327 P CB 0.066 31.500 31.700 -0.443 0.000 0.786 328 D N -2.104 118.348 120.400 0.087 0.000 2.364 328 D HA 0.107 4.748 4.640 0.001 0.000 0.251 328 D C -2.154 174.452 176.300 0.510 0.000 1.282 328 D CA -2.061 52.159 54.000 0.367 0.000 0.927 328 D CB 0.820 41.957 40.800 0.562 0.000 1.267 328 D HN 0.009 nan 8.370 nan 0.000 0.531 329 P HA -0.085 nan 4.420 nan 0.000 0.240 329 P C 0.921 178.635 177.300 0.691 0.000 1.186 329 P CA 0.643 64.073 63.100 0.550 0.000 0.755 329 P CB -0.306 31.629 31.700 0.392 0.000 0.870 330 T N -3.739 111.131 114.554 0.526 0.000 3.129 330 T HA 0.157 4.508 4.350 0.001 0.000 0.251 330 T C 0.501 175.321 174.700 0.200 0.000 1.117 330 T CA -0.255 62.029 62.100 0.307 0.000 1.034 330 T CB -0.345 68.696 68.868 0.288 0.000 0.968 330 T HN -0.029 nan 8.240 nan 0.000 0.526 331 L N 1.819 123.237 121.223 0.325 0.000 2.319 331 L HA 0.826 5.166 4.340 0.001 0.000 0.281 331 L C -0.609 176.403 176.870 0.237 0.000 1.005 331 L CA -1.003 53.810 54.840 -0.045 0.000 0.828 331 L CB 1.021 42.944 42.059 -0.226 0.000 1.227 331 L HN 0.252 nan 8.230 nan 0.000 0.415 332 A N 4.225 127.101 122.820 0.093 0.000 2.479 332 A HA 0.865 5.186 4.320 0.001 0.000 0.296 332 A C -1.597 175.882 177.584 -0.176 0.000 1.121 332 A CA -0.478 51.559 52.037 0.000 0.000 0.743 332 A CB 1.031 19.779 19.000 -0.420 0.000 1.323 332 A HN 0.552 nan 8.150 nan 0.000 0.415 333 F N 0.089 119.938 119.950 -0.169 0.000 2.551 333 F HA 0.625 5.152 4.527 0.001 0.000 0.316 333 F C -0.242 175.483 175.800 -0.125 0.000 1.089 333 F CA -0.750 57.185 58.000 -0.109 0.000 0.915 333 F CB 2.673 41.650 39.000 -0.038 0.000 1.186 333 F HN 0.324 nan 8.300 nan 0.000 0.456 334 V N 1.410 121.370 119.914 0.076 0.000 2.638 334 V HA 0.718 4.839 4.120 0.001 0.000 0.306 334 V C 0.264 176.424 176.094 0.110 0.000 1.052 334 V CA -0.352 61.979 62.300 0.051 0.000 0.885 334 V CB 1.271 33.082 31.823 -0.020 0.000 0.999 334 V HN 1.015 nan 8.190 nan 0.000 0.424 335 G N 3.201 112.080 108.800 0.133 0.000 2.184 335 G HA2 -0.189 3.771 3.960 0.001 0.000 0.206 335 G HA3 -0.189 3.771 3.960 0.001 0.000 0.206 335 G C 0.553 175.595 174.900 0.237 0.000 0.995 335 G CA 0.212 45.418 45.100 0.176 0.000 0.651 335 G HN 0.613 nan 8.290 nan 0.000 0.511 336 L N 0.907 122.187 121.223 0.095 0.000 2.275 336 L HA 0.289 4.629 4.340 0.001 0.000 0.215 336 L C 2.259 179.006 176.870 -0.206 0.000 1.119 336 L CA 0.711 55.474 54.840 -0.128 0.000 0.790 336 L CB -0.542 41.221 42.059 -0.493 0.000 0.919 336 L HN 0.552 nan 8.230 nan 0.000 0.443 337 A N 0.752 123.523 122.820 -0.082 0.000 2.587 337 A HA 0.138 4.458 4.320 0.001 0.000 0.233 337 A C -0.407 177.196 177.584 0.032 0.000 1.049 337 A CA 0.203 52.191 52.037 -0.081 0.000 0.754 337 A CB 0.007 18.978 19.000 -0.047 0.000 0.977 337 A HN 0.152 nan 8.150 nan 0.000 0.509 338 L N 1.634 122.851 121.223 -0.011 0.000 2.346 338 L HA 0.542 4.883 4.340 0.001 0.000 0.274 338 L C 0.472 177.340 176.870 -0.004 0.000 1.007 338 L CA 0.052 54.871 54.840 -0.034 0.000 0.818 338 L CB 0.710 42.653 42.059 -0.194 0.000 1.284 338 L HN 0.963 nan 8.230 nan 0.000 0.424 339 H N 1.360 120.579 119.070 0.249 0.000 2.839 339 H HA -0.096 4.460 4.556 0.001 0.000 0.298 339 H C -0.333 175.141 175.328 0.243 0.000 1.224 339 H CA 0.500 56.699 56.048 0.251 0.000 1.144 339 H CB -1.488 28.396 29.762 0.203 0.000 1.372 339 H HN 0.442 nan 8.280 nan 0.000 0.408 340 V N -4.028 116.078 119.914 0.320 0.000 3.145 340 V HA 0.737 4.857 4.120 0.001 0.000 0.311 340 V C 0.442 176.681 176.094 0.242 0.000 1.238 340 V CA -0.902 61.556 62.300 0.265 0.000 1.066 340 V CB 2.295 34.227 31.823 0.182 0.000 1.144 340 V HN -0.024 nan 8.190 nan 0.000 0.465 341 V N 1.533 121.587 119.914 0.233 0.000 2.288 341 V HA 0.313 4.433 4.120 0.001 0.000 0.266 341 V C -1.492 174.685 176.094 0.138 0.000 1.048 341 V CA -1.187 61.208 62.300 0.158 0.000 0.842 341 V CB 0.210 32.182 31.823 0.250 0.000 1.064 341 V HN 0.831 nan 8.190 nan 0.000 0.472 342 P HA -0.217 nan 4.420 nan 0.000 0.219 342 P C 1.557 179.076 177.300 0.365 0.000 1.159 342 P CA 1.878 65.121 63.100 0.239 0.000 0.944 342 P CB -0.016 31.851 31.700 0.278 0.000 0.792 343 F N -1.684 118.258 119.950 -0.013 0.000 2.102 343 F HA -0.070 4.458 4.527 0.001 0.000 0.298 343 F C -0.296 175.527 175.800 0.039 0.000 1.105 343 F CA 1.122 59.045 58.000 -0.128 0.000 1.239 343 F CB -3.050 35.569 39.000 -0.633 0.000 0.991 343 F HN 0.106 nan 8.300 nan 0.000 0.474 344 P HA -0.075 nan 4.420 nan 0.000 0.216 344 P C 1.674 179.039 177.300 0.108 0.000 1.153 344 P CA 2.159 65.369 63.100 0.183 0.000 0.848 344 P CB -0.240 31.586 31.700 0.209 0.000 0.787 345 T N -1.209 113.405 114.554 0.099 0.000 2.777 345 T HA -0.091 4.260 4.350 0.001 0.000 0.266 345 T C 2.005 176.803 174.700 0.163 0.000 1.040 345 T CA 1.574 63.728 62.100 0.091 0.000 1.141 345 T CB -0.944 67.990 68.868 0.111 0.000 0.868 345 T HN 0.053 nan 8.240 nan 0.000 0.444 346 S N 0.942 116.769 115.700 0.211 0.000 2.402 346 S HA -0.115 4.356 4.470 0.001 0.000 0.229 346 S C 2.168 176.894 174.600 0.210 0.000 1.021 346 S CA 0.966 59.292 58.200 0.210 0.000 0.974 346 S CB -0.269 63.075 63.200 0.240 0.000 0.800 346 S HN 0.565 nan 8.310 nan 0.000 0.484 347 Q N 0.926 120.886 119.800 0.267 0.000 2.079 347 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 347 Q C 2.188 178.327 176.000 0.231 0.000 0.974 347 Q CA 1.269 57.248 55.803 0.294 0.000 0.840 347 Q CB -0.343 28.604 28.738 0.347 0.000 0.898 347 Q HN 0.528 nan 8.270 nan 0.000 0.430 348 A N 0.815 123.717 122.820 0.137 0.000 1.883 348 A HA -0.275 4.046 4.320 0.001 0.000 0.217 348 A C 1.973 179.604 177.584 0.078 0.000 1.186 348 A CA 1.836 53.904 52.037 0.051 0.000 0.624 348 A CB -0.638 18.314 19.000 -0.079 0.000 0.822 348 A HN 0.578 nan 8.150 nan 0.000 0.444 349 Q N -0.724 119.142 119.800 0.110 0.000 2.079 349 Q HA -0.047 4.293 4.340 0.001 0.000 0.200 349 Q C 2.460 178.520 176.000 0.100 0.000 0.974 349 Q CA 1.201 57.082 55.803 0.130 0.000 0.840 349 Q CB -0.402 28.415 28.738 0.132 0.000 0.898 349 Q HN 0.677 nan 8.270 nan 0.000 0.430 350 A N 1.581 124.453 122.820 0.086 0.000 1.865 350 A HA -0.181 4.140 4.320 0.001 0.000 0.217 350 A C 2.385 180.002 177.584 0.055 0.000 1.191 350 A CA 1.764 53.807 52.037 0.010 0.000 0.623 350 A CB -0.994 18.023 19.000 0.029 0.000 0.826 350 A HN 0.401 nan 8.150 nan 0.000 0.444 351 A N -1.165 121.806 122.820 0.252 0.000 1.892 351 A HA -0.136 4.184 4.320 0.001 0.000 0.218 351 A C 2.080 179.819 177.584 0.259 0.000 1.188 351 A CA 1.931 54.171 52.037 0.338 0.000 0.631 351 A CB -0.797 18.442 19.000 0.398 0.000 0.822 351 A HN 0.718 nan 8.150 nan 0.000 0.447 352 F N 0.183 120.182 119.950 0.082 0.000 2.102 352 F HA -0.113 4.415 4.527 0.001 0.000 0.298 352 F C 1.865 177.725 175.800 0.100 0.000 1.105 352 F CA 1.513 59.580 58.000 0.112 0.000 1.239 352 F CB -0.557 38.515 39.000 0.119 0.000 0.991 352 F HN 0.206 nan 8.300 nan 0.000 0.474 353 L N 0.931 122.092 121.223 -0.104 0.000 2.042 353 L HA -0.066 4.275 4.340 0.001 0.000 0.210 353 L C 2.403 179.070 176.870 -0.338 0.000 1.076 353 L CA 2.193 56.753 54.840 -0.467 0.000 0.749 353 L CB -1.587 40.066 42.059 -0.678 0.000 0.893 353 L HN 0.163 nan 8.230 nan 0.000 0.432 354 A N -0.237 122.507 122.820 -0.128 0.000 1.865 354 A HA -0.238 4.082 4.320 0.001 0.000 0.217 354 A C 2.422 180.100 177.584 0.156 0.000 1.191 354 A CA 1.980 54.053 52.037 0.061 0.000 0.623 354 A CB -0.584 18.430 19.000 0.024 0.000 0.826 354 A HN 0.520 nan 8.150 nan 0.000 0.444 355 R N -0.868 119.686 120.500 0.089 0.000 2.189 355 R HA -0.004 4.337 4.340 0.001 0.000 0.223 355 R C 1.796 178.131 176.300 0.057 0.000 1.092 355 R CA 1.099 57.254 56.100 0.091 0.000 0.989 355 R CB -0.271 30.099 30.300 0.117 0.000 0.876 355 R HN 0.411 nan 8.270 nan 0.000 0.457 356 V N -1.078 118.818 119.914 -0.029 0.000 2.535 356 V HA -0.132 3.988 4.120 0.001 0.000 0.246 356 V C 1.486 177.720 176.094 0.234 0.000 1.045 356 V CA 1.023 63.299 62.300 -0.039 0.000 1.058 356 V CB -0.285 31.387 31.823 -0.251 0.000 0.689 356 V HN 0.414 nan 8.190 nan 0.000 0.461 357 W N 0.686 122.071 121.300 0.141 0.000 2.678 357 W HA 0.049 4.709 4.660 0.001 0.000 0.256 357 W C 2.520 179.229 176.519 0.317 0.000 1.280 357 W CA 1.051 58.518 57.345 0.204 0.000 1.345 357 W CB -0.713 28.824 29.460 0.128 0.000 1.118 357 W HN 0.457 nan 8.180 nan 0.000 0.629 358 S N -1.114 114.867 115.700 0.469 0.000 2.577 358 S HA 0.347 4.818 4.470 0.001 0.000 0.219 358 S C 1.655 176.311 174.600 0.094 0.000 0.962 358 S CA 0.498 58.811 58.200 0.188 0.000 0.921 358 S CB -0.124 63.045 63.200 -0.051 0.000 0.789 358 S HN 0.353 nan 8.310 nan 0.000 0.497 359 G N 1.940 110.819 108.800 0.132 0.000 2.168 359 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 359 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 359 G C 0.845 175.767 174.900 0.037 0.000 0.977 359 G CA 0.412 45.554 45.100 0.070 0.000 0.659 359 G HN 0.564 nan 8.290 nan 0.000 0.533 360 R N -0.880 119.644 120.500 0.039 0.000 2.299 360 R HA 0.442 4.782 4.340 0.001 0.000 0.197 360 R C 0.774 177.094 176.300 0.032 0.000 0.971 360 R CA 0.543 56.660 56.100 0.028 0.000 1.030 360 R CB 0.154 30.473 30.300 0.031 0.000 0.932 360 R HN 0.442 nan 8.270 nan 0.000 0.477 361 L N 0.352 121.590 121.223 0.025 0.000 2.424 361 L HA 0.439 4.779 4.340 0.001 0.000 0.258 361 L C -0.890 175.959 176.870 -0.035 0.000 0.995 361 L CA -1.168 53.678 54.840 0.011 0.000 0.821 361 L CB 2.257 44.347 42.059 0.051 0.000 1.383 361 L HN -0.195 nan 8.230 nan 0.000 0.410 362 K N 3.059 123.423 120.400 -0.061 0.000 2.292 362 K HA 0.572 4.892 4.320 0.001 0.000 0.257 362 K C -0.821 175.690 176.600 -0.148 0.000 0.940 362 K CA -0.613 55.618 56.287 -0.093 0.000 0.811 362 K CB 2.435 34.889 32.500 -0.076 0.000 1.120 362 K HN 0.466 nan 8.250 nan 0.000 0.428 363 L N 4.656 125.763 121.223 -0.193 0.000 2.417 363 L HA 0.229 4.569 4.340 0.001 0.000 0.268 363 L C -1.334 175.402 176.870 -0.222 0.000 1.158 363 L CA -1.525 53.168 54.840 -0.244 0.000 0.819 363 L CB 0.313 42.156 42.059 -0.361 0.000 1.112 363 L HN 0.386 nan 8.230 nan 0.000 0.458 364 P HA 0.054 nan 4.420 nan 0.000 0.272 364 P C -0.456 176.703 177.300 -0.234 0.000 1.254 364 P CA -0.513 62.449 63.100 -0.229 0.000 0.795 364 P CB 0.401 31.963 31.700 -0.231 0.000 1.022 365 S N -0.473 115.126 115.700 -0.168 0.000 2.549 365 S HA -0.074 4.396 4.470 0.001 0.000 0.278 365 S C 1.301 175.800 174.600 -0.168 0.000 1.344 365 S CA 0.035 58.153 58.200 -0.137 0.000 1.025 365 S CB 0.329 63.474 63.200 -0.093 0.000 0.851 365 S HN 0.618 nan 8.310 nan 0.000 0.530 366 K N 1.376 121.702 120.400 -0.124 0.000 2.097 366 K HA -0.212 4.109 4.320 0.001 0.000 0.206 366 K C 2.225 178.770 176.600 -0.092 0.000 1.049 366 K CA 1.749 57.968 56.287 -0.114 0.000 0.933 366 K CB -0.359 32.099 32.500 -0.070 0.000 0.717 366 K HN 0.915 nan 8.250 nan 0.000 0.442 367 E N 0.405 120.565 120.200 -0.067 0.000 2.051 367 E HA -0.265 4.085 4.350 0.001 0.000 0.192 367 E C 1.961 178.540 176.600 -0.035 0.000 0.991 367 E CA 1.424 57.801 56.400 -0.038 0.000 0.799 367 E CB -0.288 29.395 29.700 -0.028 0.000 0.748 367 E HN 0.443 nan 8.360 nan 0.000 0.449 368 E N 0.671 120.833 120.200 -0.063 0.000 2.150 368 E HA -0.210 4.140 4.350 0.001 0.000 0.193 368 E C 2.270 178.842 176.600 -0.047 0.000 0.985 368 E CA 0.945 57.321 56.400 -0.041 0.000 0.814 368 E CB 0.079 29.742 29.700 -0.061 0.000 0.752 368 E HN 0.399 nan 8.360 nan 0.000 0.466 369 Q N 0.092 119.768 119.800 -0.206 0.000 2.084 369 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 369 Q C 2.349 178.405 176.000 0.094 0.000 0.978 369 Q CA 1.201 56.806 55.803 -0.329 0.000 0.844 369 Q CB -0.012 28.403 28.738 -0.539 0.000 0.898 369 Q HN 0.356 nan 8.270 nan 0.000 0.426 370 L N 0.509 121.766 121.223 0.057 0.000 2.201 370 L HA -0.178 4.163 4.340 0.001 0.000 0.212 370 L C 2.430 179.384 176.870 0.140 0.000 1.105 370 L CA 0.955 55.865 54.840 0.116 0.000 0.775 370 L CB -0.250 41.845 42.059 0.060 0.000 0.913 370 L HN 0.154 nan 8.230 nan 0.000 0.440 371 K N -0.421 120.053 120.400 0.123 0.000 2.062 371 K HA -0.233 4.088 4.320 0.001 0.000 0.205 371 K C 2.063 178.753 176.600 0.151 0.000 1.051 371 K CA 1.364 57.714 56.287 0.104 0.000 0.941 371 K CB -0.242 32.304 32.500 0.077 0.000 0.719 371 K HN 0.266 nan 8.250 nan 0.000 0.440 372 W N 2.228 123.575 121.300 0.079 0.000 2.318 372 W HA -0.294 4.367 4.660 0.001 0.000 0.313 372 W C 2.190 178.753 176.519 0.073 0.000 1.221 372 W CA 2.254 59.675 57.345 0.127 0.000 1.266 372 W CB -0.244 29.397 29.460 0.302 0.000 1.150 372 W HN 0.218 nan 8.180 nan 0.000 0.496 373 Q N 0.025 119.990 119.800 0.276 0.000 2.079 373 Q HA -0.228 4.112 4.340 0.001 0.000 0.200 373 Q C 1.878 177.839 176.000 -0.066 0.000 0.974 373 Q CA 2.098 57.928 55.803 0.046 0.000 0.840 373 Q CB -0.445 28.456 28.738 0.273 0.000 0.898 373 Q HN 0.172 nan 8.270 nan 0.000 0.430 374 D N 0.562 120.974 120.400 0.019 0.000 2.104 374 D HA -0.181 4.460 4.640 0.001 0.000 0.194 374 D C 1.681 177.967 176.300 -0.022 0.000 0.994 374 D CA 1.473 55.485 54.000 0.020 0.000 0.830 374 D CB -0.107 40.707 40.800 0.022 0.000 0.959 374 D HN 0.428 nan 8.370 nan 0.000 0.452 375 E N 0.027 120.179 120.200 -0.081 0.000 2.153 375 E HA -0.123 4.227 4.350 0.001 0.000 0.194 375 E C 1.128 177.657 176.600 -0.119 0.000 0.988 375 E CA -0.026 56.332 56.400 -0.070 0.000 0.811 375 E CB 0.023 29.662 29.700 -0.101 0.000 0.746 375 E HN 0.120 nan 8.360 nan 0.000 0.466 379 S N 1.647 117.204 115.700 -0.239 0.000 2.481 379 S HA 0.034 4.504 4.470 0.001 0.000 0.231 379 S C 1.669 176.110 174.600 -0.265 0.000 0.996 379 S CA 1.191 59.196 58.200 -0.326 0.000 0.942 379 S CB -0.542 62.552 63.200 -0.177 0.000 0.768 379 S HN 0.507 nan 8.310 nan 0.000 0.520 380 L N 0.865 121.961 121.223 -0.211 0.000 2.341 380 L HA 0.143 4.484 4.340 0.001 0.000 0.214 380 L C 0.651 177.433 176.870 -0.146 0.000 1.115 380 L CA 0.169 54.914 54.840 -0.159 0.000 0.820 380 L CB -0.751 41.231 42.059 -0.129 0.000 0.944 380 L HN 0.218 nan 8.230 nan 0.000 0.452 381 S N 0.542 116.134 115.700 -0.179 0.000 3.628 381 S HA -0.186 4.284 4.470 0.001 0.000 0.373 381 S C 1.262 175.812 174.600 -0.083 0.000 0.968 381 S CA 0.546 58.656 58.200 -0.149 0.000 1.215 381 S CB -1.589 61.514 63.200 -0.162 0.000 0.912 381 S HN 0.848 nan 8.310 nan 0.000 0.495 382 G N -0.049 108.715 108.800 -0.060 0.000 2.245 382 G HA2 -0.172 3.789 3.960 0.001 0.000 0.264 382 G HA3 -0.172 3.789 3.960 0.001 0.000 0.264 382 G C 0.294 175.171 174.900 -0.039 0.000 0.985 382 G CA 0.349 45.427 45.100 -0.037 0.000 0.625 382 G HN 2.071 nan 8.290 nan 0.000 0.536 383 A N 0.651 123.440 122.820 -0.051 0.000 3.056 383 A HA 0.573 4.894 4.320 0.001 0.000 0.274 383 A C 1.440 178.990 177.584 -0.057 0.000 1.661 383 A CA 0.545 52.557 52.037 -0.041 0.000 1.363 383 A CB -0.280 18.698 19.000 -0.037 0.000 1.139 383 A HN 0.305 nan 8.150 nan 0.000 0.598 384 N N 1.687 120.346 118.700 -0.068 0.000 2.289 384 N HA -0.122 4.619 4.740 0.001 0.000 0.184 384 N C 0.974 176.411 175.510 -0.122 0.000 1.016 384 N CA 0.943 53.904 53.050 -0.148 0.000 0.872 384 N CB -0.258 38.143 38.487 -0.142 0.000 0.973 384 N HN 0.887 nan 8.380 nan 0.000 0.433 388 H N 0.204 119.295 119.070 0.035 0.000 2.553 388 H HA 0.271 4.827 4.556 0.001 0.000 0.265 388 H C 0.806 175.947 175.328 -0.313 0.000 0.964 388 H CA 0.867 56.760 56.048 -0.259 0.000 1.156 388 H CB 0.249 29.878 29.762 -0.222 0.000 1.411 388 H HN 0.060 nan 8.280 nan 0.000 0.558 389 S N 1.165 116.802 115.700 -0.105 0.000 2.525 389 S HA 0.086 4.556 4.470 0.001 0.000 0.285 389 S C 0.621 175.194 174.600 -0.047 0.000 1.283 389 S CA -0.350 57.804 58.200 -0.076 0.000 1.072 389 S CB -0.100 63.117 63.200 0.029 0.000 0.867 389 S HN 0.330 nan 8.310 nan 0.000 0.492 390 L N 4.123 125.343 121.223 -0.004 0.000 3.083 390 L HA 0.336 4.676 4.340 0.001 0.000 0.286 390 L C 0.128 177.068 176.870 0.117 0.000 1.307 390 L CA -0.615 54.221 54.840 -0.007 0.000 0.897 390 L CB 0.424 42.410 42.059 -0.122 0.000 1.306 390 L HN 0.546 nan 8.230 nan 0.000 0.569 391 D N 0.754 121.264 120.400 0.182 0.000 2.478 391 D HA -0.140 4.500 4.640 0.001 0.000 0.234 391 D C -0.083 176.343 176.300 0.210 0.000 1.154 391 D CA 0.343 54.483 54.000 0.235 0.000 0.874 391 D CB 0.609 41.523 40.800 0.190 0.000 1.198 391 D HN 0.114 nan 8.370 nan 0.000 0.455 392 Y N 4.181 124.583 120.300 0.169 0.000 2.805 392 Y HA 0.034 4.585 4.550 0.001 0.000 0.337 392 Y C -1.202 174.761 175.900 0.105 0.000 1.252 392 Y CA -0.958 57.235 58.100 0.154 0.000 1.515 392 Y CB 0.695 39.251 38.460 0.161 0.000 1.305 392 Y HN 0.325 nan 8.280 nan 0.000 0.600 393 P HA 0.053 nan 4.420 nan 0.000 0.257 393 P C 0.173 177.311 177.300 -0.269 0.000 1.325 393 P CA 0.548 63.046 63.100 -1.004 0.000 0.850 393 P CB 0.295 31.367 31.700 -1.045 0.000 1.324 394 K N 1.099 121.441 120.400 -0.097 0.000 2.026 394 K HA -0.148 4.172 4.320 0.001 0.000 0.208 394 K C 1.808 178.440 176.600 0.052 0.000 1.048 394 K CA 1.923 58.203 56.287 -0.013 0.000 0.929 394 K CB -0.329 32.170 32.500 -0.002 0.000 0.713 394 K HN 0.267 nan 8.250 nan 0.000 0.439 395 D N 1.068 121.531 120.400 0.105 0.000 2.117 395 D HA -0.166 4.475 4.640 0.001 0.000 0.197 395 D C 1.798 178.125 176.300 0.045 0.000 0.987 395 D CA 1.524 55.590 54.000 0.109 0.000 0.829 395 D CB -0.426 40.479 40.800 0.175 0.000 0.961 395 D HN 0.134 nan 8.370 nan 0.000 0.460 396 A N 0.669 123.602 122.820 0.189 0.000 1.858 396 A HA -0.156 4.164 4.320 0.001 0.000 0.216 396 A C 2.458 180.019 177.584 -0.039 0.000 1.190 396 A CA 2.605 54.750 52.037 0.180 0.000 0.617 396 A CB -1.249 18.058 19.000 0.511 0.000 0.827 396 A HN 0.326 nan 8.150 nan 0.000 0.443 397 T N -1.521 113.022 114.554 -0.018 0.000 2.720 397 T HA -0.195 4.155 4.350 0.001 0.000 0.268 397 T C 1.792 176.438 174.700 -0.091 0.000 1.037 397 T CA 1.806 63.870 62.100 -0.060 0.000 1.144 397 T CB -0.446 68.402 68.868 -0.033 0.000 0.864 397 T HN 0.558 nan 8.240 nan 0.000 0.444 398 Y N 2.410 122.606 120.300 -0.173 0.000 2.114 398 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 398 Y C 2.137 177.859 175.900 -0.297 0.000 1.143 398 Y CA 1.356 59.328 58.100 -0.213 0.000 1.135 398 Y CB -0.568 37.817 38.460 -0.124 0.000 0.980 398 Y HN 0.297 nan 8.280 nan 0.000 0.499 399 I N -0.425 119.960 120.570 -0.307 0.000 2.394 399 I HA -0.207 3.964 4.170 0.001 0.000 0.251 399 I C 1.582 177.452 176.117 -0.412 0.000 1.136 399 I CA 1.815 62.843 61.300 -0.453 0.000 1.425 399 I CB -0.803 36.848 38.000 -0.581 0.000 1.079 399 I HN 0.088 nan 8.210 nan 0.000 0.425 400 N N 1.383 119.847 118.700 -0.394 0.000 2.354 400 N HA -0.128 4.613 4.740 0.001 0.000 0.179 400 N C 1.736 177.116 175.510 -0.218 0.000 1.021 400 N CA 1.187 54.044 53.050 -0.321 0.000 0.887 400 N CB -0.309 37.899 38.487 -0.466 0.000 0.974 400 N HN 0.593 nan 8.380 nan 0.000 0.437 401 K N 0.546 120.698 120.400 -0.412 0.000 2.025 401 K HA -0.031 4.289 4.320 0.001 0.000 0.207 401 K C 1.503 177.517 176.600 -0.975 0.000 1.049 401 K CA 0.792 56.684 56.287 -0.658 0.000 0.933 401 K CB 0.011 32.051 32.500 -0.766 0.000 0.714 401 K HN -0.078 nan 8.250 nan 0.000 0.438 402 L N 1.110 121.786 121.223 -0.911 0.000 2.141 402 L HA -0.154 4.186 4.340 0.001 0.000 0.209 402 L C 2.515 179.208 176.870 -0.295 0.000 1.094 402 L CA 1.562 55.925 54.840 -0.795 0.000 0.763 402 L CB -0.913 40.703 42.059 -0.738 0.000 0.908 402 L HN 0.417 nan 8.230 nan 0.000 0.437 403 H N -0.167 118.754 119.070 -0.248 0.000 2.389 403 H HA -0.132 4.424 4.556 0.001 0.000 0.299 403 H C 1.173 176.511 175.328 0.017 0.000 1.081 403 H CA 1.769 57.795 56.048 -0.037 0.000 1.345 403 H CB 0.288 30.112 29.762 0.103 0.000 1.393 403 H HN 0.310 nan 8.280 nan 0.000 0.520 404 D N -0.414 120.070 120.400 0.140 0.000 2.234 404 D HA -0.099 4.541 4.640 0.001 0.000 0.205 404 D C 1.952 178.384 176.300 0.219 0.000 0.962 404 D CA 0.302 54.400 54.000 0.163 0.000 0.855 404 D CB -0.428 40.482 40.800 0.184 0.000 0.951 404 D HN 0.435 nan 8.370 nan 0.000 0.500 405 W N 0.642 121.918 121.300 -0.039 0.000 2.476 405 W HA 0.007 4.667 4.660 0.001 0.000 0.281 405 W C 2.208 178.762 176.519 0.059 0.000 1.230 405 W CA -0.529 56.811 57.345 -0.009 0.000 1.287 405 W CB -1.217 28.180 29.460 -0.106 0.000 1.108 405 W HN 0.063 nan 8.180 nan 0.000 0.567 406 C N 0.404 119.857 119.300 0.255 0.000 2.446 406 C HA -0.126 4.335 4.460 0.001 0.000 0.277 406 C C 2.564 177.600 174.990 0.076 0.000 1.275 406 C CA 0.637 59.765 59.018 0.184 0.000 1.727 406 C CB -0.837 26.970 27.740 0.113 0.000 2.010 406 C HN 0.164 nan 8.230 nan 0.000 0.486 407 K N 0.788 121.181 120.400 -0.013 0.000 2.160 407 K HA -0.143 4.178 4.320 0.001 0.000 0.206 407 K C 1.760 178.379 176.600 0.031 0.000 1.047 407 K CA 1.193 57.461 56.287 -0.032 0.000 0.930 407 K CB -0.552 31.910 32.500 -0.063 0.000 0.720 407 K HN 0.565 nan 8.250 nan 0.000 0.450 408 Q N 0.151 119.995 119.800 0.074 0.000 2.482 408 Q HA 0.111 4.452 4.340 0.001 0.000 0.209 408 Q C 0.416 176.451 176.000 0.059 0.000 0.961 408 Q CA 0.064 55.908 55.803 0.067 0.000 0.945 408 Q CB -0.178 28.608 28.738 0.080 0.000 1.012 408 Q HN 0.207 nan 8.270 nan 0.000 0.515 409 A N 1.688 124.551 122.820 0.071 0.000 2.483 409 A HA 0.330 4.651 4.320 0.001 0.000 0.238 409 A C 0.438 178.044 177.584 0.037 0.000 1.070 409 A CA 0.393 52.467 52.037 0.062 0.000 0.770 409 A CB 0.214 19.260 19.000 0.077 0.000 1.008 409 A HN 0.267 nan 8.150 nan 0.000 0.497 410 T N 0.235 114.805 114.554 0.027 0.000 2.956 410 T HA 0.717 5.068 4.350 0.001 0.000 0.312 410 T C -3.019 171.685 174.700 0.007 0.000 1.151 410 T CA -1.325 60.784 62.100 0.015 0.000 1.024 410 T CB 1.894 70.769 68.868 0.010 0.000 1.140 410 T HN 0.549 nan 8.240 nan 0.000 0.473 411 P HA 0.365 nan 4.420 nan 0.000 0.276 411 P C -0.431 176.872 177.300 0.005 0.000 1.261 411 P CA -0.496 62.605 63.100 0.001 0.000 0.800 411 P CB 0.685 32.383 31.700 -0.005 0.000 1.066 412 V N 2.088 122.006 119.914 0.006 0.000 2.470 412 V HA 0.058 4.179 4.120 0.001 0.000 0.276 412 V C 0.897 176.994 176.094 0.006 0.000 1.040 412 V CA -0.075 62.230 62.300 0.009 0.000 1.008 412 V CB -0.203 31.625 31.823 0.008 0.000 0.990 412 V HN 0.308 nan 8.190 nan 0.000 0.477 413 L N 3.685 124.914 121.223 0.010 0.000 2.418 413 L HA 0.299 4.640 4.340 0.001 0.000 0.265 413 L C 1.679 178.555 176.870 0.010 0.000 1.143 413 L CA -0.111 54.733 54.840 0.007 0.000 0.809 413 L CB 0.555 42.621 42.059 0.011 0.000 1.124 413 L HN 0.677 nan 8.230 nan 0.000 0.456 414 E N 0.761 120.965 120.200 0.006 0.000 2.118 414 E HA -0.144 4.206 4.350 0.001 0.000 0.195 414 E C -0.086 176.522 176.600 0.013 0.000 0.992 414 E CA 1.110 57.514 56.400 0.007 0.000 0.804 414 E CB 0.442 30.145 29.700 0.004 0.000 0.741 414 E HN 0.442 nan 8.360 nan 0.000 0.458 415 E N 1.347 121.559 120.200 0.019 0.000 2.186 415 E HA 0.168 4.519 4.350 0.001 0.000 0.255 415 E C -1.231 175.398 176.600 0.049 0.000 0.881 415 E CA -0.245 56.173 56.400 0.030 0.000 0.752 415 E CB 1.508 31.226 29.700 0.030 0.000 1.176 415 E HN 0.111 nan 8.360 nan 0.000 0.421 416 E N 2.239 122.468 120.200 0.048 0.000 2.115 416 E HA 0.121 4.471 4.350 0.001 0.000 0.282 416 E C -0.133 176.525 176.600 0.096 0.000 0.987 416 E CA -0.724 55.718 56.400 0.071 0.000 0.797 416 E CB 0.732 30.455 29.700 0.038 0.000 1.086 416 E HN 0.330 nan 8.360 nan 0.000 0.397 417 F N 6.800 126.757 119.950 0.011 0.000 2.593 417 F HA 0.021 4.549 4.527 0.001 0.000 0.393 417 F C -1.626 174.193 175.800 0.032 0.000 1.037 417 F CA -1.508 56.502 58.000 0.018 0.000 1.195 417 F CB 0.286 39.296 39.000 0.017 0.000 1.034 417 F HN 0.237 nan 8.300 nan 0.000 0.552 418 P HA -0.018 nan 4.420 nan 0.000 0.267 418 P C -0.999 176.098 177.300 -0.338 0.000 1.200 418 P CA -0.180 62.708 63.100 -0.355 0.000 0.772 418 P CB 1.122 32.649 31.700 -0.288 0.000 0.855 419 S N 2.490 118.146 115.700 -0.073 0.000 2.498 419 S HA 0.475 4.946 4.470 0.001 0.000 0.317 419 S C -2.374 172.338 174.600 0.187 0.000 1.090 419 S CA -1.703 56.527 58.200 0.050 0.000 1.089 419 S CB 0.626 63.838 63.200 0.019 0.000 0.997 419 S HN 0.333 nan 8.310 nan 0.000 0.470 420 P HA 0.199 nan 4.420 nan 0.000 0.272 420 P C -1.447 175.933 177.300 0.133 0.000 1.223 420 P CA -0.200 62.975 63.100 0.124 0.000 0.784 420 P CB 0.417 32.145 31.700 0.046 0.000 0.923 421 Y N 0.811 121.092 120.300 -0.031 0.000 2.433 421 Y HA 0.428 4.979 4.550 0.001 0.000 0.337 421 Y C -1.604 174.374 175.900 0.129 0.000 1.026 421 Y CA -0.747 57.253 58.100 -0.166 0.000 1.037 421 Y CB 1.336 39.506 38.460 -0.484 0.000 1.245 421 Y HN 0.298 nan 8.280 nan 0.000 0.443 422 W N 6.034 127.020 121.300 -0.523 0.000 2.283 422 W HA 0.576 5.236 4.660 0.001 0.000 0.317 422 W C 0.419 176.758 176.519 -0.300 0.000 1.042 422 W CA -1.261 55.915 57.345 -0.282 0.000 1.348 422 W CB 1.156 30.503 29.460 -0.188 0.000 1.216 422 W HN 0.793 nan 8.180 nan 0.000 0.404 423 G N 1.273 110.162 108.800 0.148 0.000 2.516 423 G HA2 -0.006 3.954 3.960 0.001 0.000 0.276 423 G HA3 -0.006 3.954 3.960 0.001 0.000 0.276 423 G C 0.696 175.640 174.900 0.072 0.000 1.390 423 G CA -0.219 44.978 45.100 0.162 0.000 1.050 423 G HN 0.495 nan 8.290 nan 0.000 0.519 424 E N -0.908 119.333 120.200 0.069 0.000 2.110 424 E HA -0.132 4.218 4.350 0.001 0.000 0.193 424 E C 2.256 178.847 176.600 -0.015 0.000 0.988 424 E CA 1.235 57.657 56.400 0.036 0.000 0.804 424 E CB -0.014 29.710 29.700 0.040 0.000 0.745 424 E HN 0.498 nan 8.360 nan 0.000 0.458 425 K N 0.205 120.588 120.400 -0.028 0.000 2.057 425 K HA -0.177 4.144 4.320 0.001 0.000 0.206 425 K C 1.819 178.326 176.600 -0.156 0.000 1.050 425 K CA 1.461 57.702 56.287 -0.075 0.000 0.935 425 K CB 0.164 32.630 32.500 -0.057 0.000 0.715 425 K HN -0.041 nan 8.250 nan 0.000 0.439 426 E N 0.377 120.468 120.200 -0.182 0.000 2.047 426 E HA -0.080 4.270 4.350 0.001 0.000 0.191 426 E C 1.994 178.302 176.600 -0.487 0.000 0.987 426 E CA 1.144 57.303 56.400 -0.401 0.000 0.799 426 E CB 0.002 29.421 29.700 -0.469 0.000 0.752 426 E HN 0.203 nan 8.360 nan 0.000 0.449 427 R N 0.154 120.507 120.500 -0.245 0.000 2.105 427 R HA -0.122 4.218 4.340 0.001 0.000 0.239 427 R C 2.520 178.613 176.300 -0.345 0.000 1.135 427 R CA 1.398 57.398 56.100 -0.167 0.000 0.967 427 R CB -0.523 29.861 30.300 0.140 0.000 0.861 427 R HN 0.099 nan 8.270 nan 0.000 0.442 428 S N 0.877 116.440 115.700 -0.229 0.000 2.356 428 S HA -0.103 4.367 4.470 0.001 0.000 0.223 428 S C 1.970 176.398 174.600 -0.287 0.000 1.032 428 S CA 1.038 59.110 58.200 -0.212 0.000 1.005 428 S CB -0.105 63.019 63.200 -0.126 0.000 0.867 428 S HN 0.217 nan 8.310 nan 0.000 0.449 429 I N 0.976 121.355 120.570 -0.319 0.000 2.286 429 I HA -0.139 4.031 4.170 0.001 0.000 0.248 429 I C 2.729 178.607 176.117 -0.399 0.000 1.115 429 I CA 1.387 62.491 61.300 -0.327 0.000 1.392 429 I CB -0.325 37.463 38.000 -0.353 0.000 1.065 429 I HN 0.262 nan 8.210 nan 0.000 0.418 430 R N 1.351 121.519 120.500 -0.553 0.000 2.148 430 R HA -0.173 4.167 4.340 0.001 0.000 0.227 430 R C 2.003 177.961 176.300 -0.570 0.000 1.103 430 R CA 1.495 57.255 56.100 -0.567 0.000 0.983 430 R CB -0.390 29.506 30.300 -0.673 0.000 0.874 430 R HN 0.413 nan 8.270 nan 0.000 0.451 431 E N -0.253 119.497 120.200 -0.749 0.000 2.072 431 E HA -0.066 4.285 4.350 0.001 0.000 0.190 431 E C -0.184 176.312 176.600 -0.174 0.000 0.982 431 E CA 0.582 56.624 56.400 -0.597 0.000 0.803 431 E CB 0.113 29.526 29.700 -0.478 0.000 0.755 431 E HN 0.348 nan 8.360 nan 0.000 0.453 435 S N 0.980 116.770 115.700 0.151 0.000 2.395 435 S HA -0.043 4.427 4.470 0.001 0.000 0.225 435 S C 1.549 176.180 174.600 0.051 0.000 1.027 435 S CA 1.174 59.428 58.200 0.089 0.000 0.965 435 S CB -0.146 63.091 63.200 0.061 0.000 0.812 435 S HN 0.126 nan 8.310 nan 0.000 0.482 436 I N 1.572 122.164 120.570 0.037 0.000 2.286 436 I HA -0.198 3.972 4.170 0.001 0.000 0.248 436 I C 2.701 178.843 176.117 0.041 0.000 1.115 436 I CA 1.200 62.540 61.300 0.067 0.000 1.392 436 I CB -0.298 37.752 38.000 0.082 0.000 1.065 436 I HN 0.233 nan 8.210 nan 0.000 0.418 437 R N 1.532 121.942 120.500 -0.150 0.000 2.066 437 R HA -0.146 4.194 4.340 0.001 0.000 0.232 437 R C 2.431 178.660 176.300 -0.118 0.000 1.131 437 R CA 1.579 57.306 56.100 -0.621 0.000 0.955 437 R CB -0.318 29.613 30.300 -0.616 0.000 0.851 437 R HN 0.288 nan 8.270 nan 0.000 0.432 438 A N 1.645 124.484 122.820 0.032 0.000 1.908 438 A HA -0.231 4.089 4.320 0.001 0.000 0.218 438 A C 2.157 179.787 177.584 0.077 0.000 1.181 438 A CA 1.821 53.916 52.037 0.096 0.000 0.627 438 A CB -0.610 18.443 19.000 0.089 0.000 0.818 438 A HN 0.453 nan 8.150 nan 0.000 0.445 439 K N -1.720 118.710 120.400 0.050 0.000 2.097 439 K HA -0.130 4.190 4.320 0.001 0.000 0.205 439 K C 1.820 178.427 176.600 0.012 0.000 1.050 439 K CA 1.406 57.713 56.287 0.034 0.000 0.938 439 K CB -0.298 32.224 32.500 0.037 0.000 0.718 439 K HN 0.409 nan 8.250 nan 0.000 0.442 440 F N 0.475 120.328 119.950 -0.161 0.000 2.171 440 F HA -0.115 4.413 4.527 0.001 0.000 0.300 440 F C 1.188 176.770 175.800 -0.363 0.000 1.090 440 F CA 1.486 59.311 58.000 -0.292 0.000 1.293 440 F CB -0.038 38.692 39.000 -0.449 0.000 1.013 440 F HN -0.040 nan 8.300 nan 0.000 0.486 441 F N 0.138 120.049 119.950 -0.065 0.000 2.727 441 F HA 0.318 4.846 4.527 0.001 0.000 0.302 441 F C 1.537 177.286 175.800 -0.085 0.000 1.097 441 F CA 0.306 58.247 58.000 -0.100 0.000 1.330 441 F CB -0.125 38.876 39.000 0.003 0.000 1.084 441 F HN 0.016 nan 8.300 nan 0.000 0.578 442 G N 2.766 111.600 108.800 0.056 0.000 2.359 442 G HA2 -0.286 3.674 3.960 0.001 0.000 0.298 442 G HA3 -0.286 3.674 3.960 0.001 0.000 0.298 442 G C 0.055 174.985 174.900 0.049 0.000 1.030 442 G CA 0.719 45.836 45.100 0.028 0.000 1.149 442 G HN 0.536 nan 8.290 nan 0.000 0.512 443 I N -4.687 115.920 120.570 0.063 0.000 4.162 443 I HA 0.915 5.086 4.170 0.001 0.000 0.236 443 I C 0.645 176.775 176.117 0.021 0.000 1.052 443 I CA -0.552 60.771 61.300 0.038 0.000 1.457 443 I CB 0.687 38.712 38.000 0.041 0.000 1.329 443 I HN 0.435 nan 8.210 nan 0.000 0.422 444 E N 0.000 120.204 120.200 0.007 0.000 2.725 444 E HA 0.000 4.350 4.350 0.001 0.000 0.291 444 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 444 E CB 0.000 29.709 29.700 0.014 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440