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 2gvc_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 0.000 176.873 176.870 0.005 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 4 P HA 0.023 nan 4.420 nan 0.000 0.215 4 P C 0.059 177.375 177.300 0.028 0.000 1.157 4 P CA 0.853 63.966 63.100 0.023 0.000 0.859 4 P CB 0.212 31.922 31.700 0.018 0.000 0.786 5 T N 2.022 116.588 114.554 0.021 0.000 2.771 5 T HA 0.174 4.855 4.350 0.553 0.000 0.277 5 T C 0.474 175.200 174.700 0.044 0.000 0.919 5 T CA 0.286 62.405 62.100 0.032 0.000 1.163 5 T CB -0.750 68.128 68.868 0.017 0.000 0.876 5 T HN -0.044 nan 8.240 nan 0.000 0.545 6 I N 4.292 124.915 120.570 0.088 0.000 2.331 6 I HA 0.355 4.856 4.170 0.553 0.000 0.292 6 I C 1.186 177.453 176.117 0.251 0.000 0.998 6 I CA -0.658 60.701 61.300 0.099 0.000 1.267 6 I CB 1.263 39.262 38.000 -0.001 0.000 1.386 6 I HN 0.439 nan 8.210 nan 0.000 0.476 7 R N 3.955 124.560 120.500 0.174 0.000 2.350 7 R HA 0.263 4.935 4.340 0.553 0.000 0.199 7 R C -0.134 176.289 176.300 0.205 0.000 0.876 7 R CA 0.360 56.589 56.100 0.215 0.000 1.062 7 R CB 0.280 30.644 30.300 0.108 0.000 1.263 7 R HN 0.477 nan 8.270 nan 0.000 0.641 8 K N 1.307 121.788 120.400 0.135 0.000 2.394 8 K HA 0.517 5.168 4.320 0.553 0.000 0.260 8 K C -0.573 176.153 176.600 0.211 0.000 0.967 8 K CA -0.240 56.165 56.287 0.196 0.000 0.855 8 K CB 2.288 34.889 32.500 0.168 0.000 1.101 8 K HN -0.114 nan 8.250 nan 0.000 0.433 9 I N 1.947 122.569 120.570 0.087 0.000 2.474 9 I HA 0.450 4.952 4.170 0.553 0.000 0.294 9 I C -0.386 175.501 176.117 -0.384 0.000 1.005 9 I CA -0.949 60.239 61.300 -0.187 0.000 1.113 9 I CB 2.034 39.826 38.000 -0.347 0.000 1.289 9 I HN 0.596 nan 8.210 nan 0.000 0.436 10 A N 7.363 129.748 122.820 -0.725 0.000 2.303 10 A HA 0.807 5.458 4.320 0.553 0.000 0.320 10 A C -0.694 176.637 177.584 -0.421 0.000 1.192 10 A CA -0.445 51.060 52.037 -0.886 0.000 0.821 10 A CB 0.601 18.714 19.000 -1.479 0.000 1.188 10 A HN 0.663 nan 8.150 nan 0.000 0.492 11 I N 3.922 124.358 120.570 -0.223 0.000 2.362 11 I HA 0.253 4.755 4.170 0.553 0.000 0.289 11 I C -0.664 175.407 176.117 -0.078 0.000 0.994 11 I CA -0.633 60.573 61.300 -0.157 0.000 1.158 11 I CB 1.543 39.469 38.000 -0.124 0.000 1.315 11 I HN 0.425 nan 8.210 nan 0.000 0.451 12 I N 5.832 126.310 120.570 -0.152 0.000 2.294 12 I HA 0.486 4.987 4.170 0.553 0.000 0.295 12 I C 0.755 176.853 176.117 -0.032 0.000 1.098 12 I CA -0.114 61.123 61.300 -0.105 0.000 1.277 12 I CB -0.408 37.458 38.000 -0.223 0.000 1.434 12 I HN 0.824 nan 8.210 nan 0.000 0.498 13 G N 4.686 113.492 108.800 0.011 0.000 2.885 13 G HA2 0.204 4.496 3.960 0.553 0.000 0.685 13 G HA3 0.204 4.496 3.960 0.553 0.000 0.685 13 G C -0.444 174.459 174.900 0.006 0.000 1.216 13 G CA -0.408 44.697 45.100 0.009 0.000 0.790 13 G HN 0.917 nan 8.290 nan 0.000 0.631 14 A N 1.293 124.123 122.820 0.016 0.000 2.911 14 A HA 0.808 5.459 4.320 0.553 0.000 0.304 14 A C 1.176 178.796 177.584 0.061 0.000 1.144 14 A CA 1.057 53.109 52.037 0.024 0.000 0.988 14 A CB -0.136 18.872 19.000 0.014 0.000 1.141 14 A HN 2.108 nan 8.150 nan 0.000 0.552 15 G N -0.295 108.546 108.800 0.070 0.000 2.583 15 G HA2 0.482 4.774 3.960 0.553 0.000 0.280 15 G HA3 0.482 4.774 3.960 0.553 0.000 0.280 15 G C -1.506 173.464 174.900 0.117 0.000 1.376 15 G CA -1.364 43.805 45.100 0.115 0.000 1.043 15 G HN 0.059 nan 8.290 nan 0.000 0.538 16 P HA -0.112 nan 4.420 nan 0.000 0.217 16 P C 2.109 179.472 177.300 0.104 0.000 1.151 16 P CA 1.839 64.950 63.100 0.018 0.000 0.849 16 P CB 0.208 31.823 31.700 -0.142 0.000 0.787 17 S N -1.078 114.690 115.700 0.114 0.000 2.377 17 S HA -0.024 4.778 4.470 0.553 0.000 0.223 17 S C 2.184 176.815 174.600 0.052 0.000 1.030 17 S CA 1.367 59.629 58.200 0.104 0.000 0.970 17 S CB -1.314 61.945 63.200 0.097 0.000 0.830 17 S HN 0.254 nan 8.310 nan 0.000 0.473 18 G N 1.793 110.612 108.800 0.033 0.000 2.402 18 G HA2 -0.085 4.206 3.960 0.553 0.000 0.216 18 G HA3 -0.085 4.206 3.960 0.553 0.000 0.216 18 G C 1.346 176.235 174.900 -0.018 0.000 1.162 18 G CA 0.454 45.547 45.100 -0.011 0.000 0.777 18 G HN 0.387 nan 8.290 nan 0.000 0.539 19 L N 0.039 121.281 121.223 0.032 0.000 1.994 19 L HA -0.077 4.594 4.340 0.553 0.000 0.208 19 L C 2.844 179.731 176.870 0.028 0.000 1.071 19 L CA 0.923 55.786 54.840 0.039 0.000 0.745 19 L CB -0.673 41.486 42.059 0.168 0.000 0.892 19 L HN 0.164 nan 8.230 nan 0.000 0.431 20 V N -0.676 119.292 119.914 0.090 0.000 2.759 20 V HA -0.232 4.219 4.120 0.553 0.000 0.256 20 V C 2.371 178.419 176.094 -0.076 0.000 1.080 20 V CA 2.262 64.584 62.300 0.036 0.000 1.101 20 V CB -0.170 31.667 31.823 0.023 0.000 0.698 20 V HN 0.515 nan 8.190 nan 0.000 0.477 21 T N 0.358 114.858 114.554 -0.090 0.000 2.821 21 T HA -0.037 4.645 4.350 0.553 0.000 0.267 21 T C 1.999 176.558 174.700 -0.235 0.000 1.046 21 T CA 1.443 63.441 62.100 -0.170 0.000 1.139 21 T CB -0.368 68.416 68.868 -0.141 0.000 0.871 21 T HN 0.656 nan 8.240 nan 0.000 0.454 22 A N 2.039 124.733 122.820 -0.210 0.000 1.877 22 A HA -0.113 4.539 4.320 0.553 0.000 0.216 22 A C 2.258 179.643 177.584 -0.332 0.000 1.186 22 A CA 1.431 53.311 52.037 -0.262 0.000 0.620 22 A CB -0.407 18.442 19.000 -0.251 0.000 0.822 22 A HN 0.416 nan 8.150 nan 0.000 0.443 23 K N -0.280 119.923 120.400 -0.329 0.000 2.063 23 K HA -0.109 4.542 4.320 0.553 0.000 0.208 23 K C 2.321 178.608 176.600 -0.521 0.000 1.048 23 K CA 1.195 57.289 56.287 -0.321 0.000 0.928 23 K CB -0.356 32.051 32.500 -0.155 0.000 0.713 23 K HN 0.451 nan 8.250 nan 0.000 0.442 24 A N 1.639 123.881 122.820 -0.964 0.000 1.873 24 A HA -0.122 4.530 4.320 0.553 0.000 0.215 24 A C 2.190 179.480 177.584 -0.489 0.000 1.186 24 A CA 1.167 52.375 52.037 -1.381 0.000 0.616 24 A CB -0.647 17.572 19.000 -1.302 0.000 0.823 24 A HN 0.137 nan 8.150 nan 0.000 0.442 25 L N -0.580 120.467 121.223 -0.294 0.000 2.012 25 L HA -0.196 4.476 4.340 0.553 0.000 0.210 25 L C 2.520 179.456 176.870 0.109 0.000 1.073 25 L CA 1.252 56.078 54.840 -0.023 0.000 0.748 25 L CB -0.589 41.376 42.059 -0.157 0.000 0.891 25 L HN 0.367 nan 8.230 nan 0.000 0.431 26 L N -0.417 120.754 121.223 -0.087 0.000 2.265 26 L HA -0.166 4.506 4.340 0.553 0.000 0.215 26 L C 2.627 179.473 176.870 -0.041 0.000 1.117 26 L CA 0.809 55.599 54.840 -0.084 0.000 0.782 26 L CB -0.637 41.252 42.059 -0.282 0.000 0.914 26 L HN 0.255 nan 8.230 nan 0.000 0.441 27 A N -0.881 121.907 122.820 -0.054 0.000 2.167 27 A HA -0.085 4.567 4.320 0.553 0.000 0.214 27 A C 2.043 179.640 177.584 0.022 0.000 1.151 27 A CA 0.719 52.763 52.037 0.012 0.000 0.735 27 A CB -0.153 18.906 19.000 0.098 0.000 0.802 27 A HN 0.258 nan 8.150 nan 0.000 0.467 28 E N 0.231 120.442 120.200 0.017 0.000 2.358 28 E HA -0.068 4.614 4.350 0.553 0.000 0.195 28 E C -0.031 176.497 176.600 -0.121 0.000 1.010 28 E CA 0.281 56.658 56.400 -0.040 0.000 0.856 28 E CB -0.060 29.607 29.700 -0.056 0.000 0.795 28 E HN 0.346 nan 8.360 nan 0.000 0.504 29 K N -0.949 119.400 120.400 -0.085 0.000 3.012 29 K HA -0.227 4.424 4.320 0.553 0.000 0.259 29 K C 0.513 177.004 176.600 -0.182 0.000 0.989 29 K CA 0.858 57.092 56.287 -0.088 0.000 0.728 29 K CB -2.136 30.333 32.500 -0.053 0.000 1.260 29 K HN 0.268 nan 8.250 nan 0.000 0.480 30 A N -1.036 121.554 122.820 -0.384 0.000 2.427 30 A HA 0.379 5.030 4.320 0.553 0.000 0.225 30 A C -0.011 177.194 177.584 -0.632 0.000 1.257 30 A CA -0.184 51.510 52.037 -0.573 0.000 0.985 30 A CB 0.505 19.023 19.000 -0.804 0.000 1.136 30 A HN 0.100 nan 8.150 nan 0.000 0.538 31 F N 0.572 120.530 119.950 0.013 0.000 2.450 31 F HA 0.440 5.299 4.527 0.553 0.000 0.332 31 F C 0.557 176.373 175.800 0.026 0.000 1.093 31 F CA -1.223 56.788 58.000 0.019 0.000 1.003 31 F CB 1.145 40.157 39.000 0.020 0.000 1.151 31 F HN -0.020 nan 8.300 nan 0.000 0.474 32 D N 0.065 120.589 120.400 0.207 0.000 2.333 32 D HA -0.038 4.933 4.640 0.553 0.000 0.208 32 D C 0.228 176.620 176.300 0.153 0.000 0.984 32 D CA 0.943 55.023 54.000 0.135 0.000 0.873 32 D CB 0.553 41.407 40.800 0.091 0.000 0.935 32 D HN 0.498 nan 8.370 nan 0.000 0.521 33 Q N 0.423 120.337 119.800 0.189 0.000 2.295 33 Q HA 0.407 5.079 4.340 0.553 0.000 0.268 33 Q C -2.105 173.998 176.000 0.173 0.000 1.010 33 Q CA -0.404 55.511 55.803 0.187 0.000 0.856 33 Q CB 2.755 31.599 28.738 0.176 0.000 1.349 33 Q HN -0.215 nan 8.270 nan 0.000 0.412 34 V N 2.978 122.986 119.914 0.157 0.000 2.462 34 V HA 0.422 4.873 4.120 0.553 0.000 0.288 34 V C -0.903 175.237 176.094 0.076 0.000 1.020 34 V CA -0.392 61.933 62.300 0.042 0.000 0.857 34 V CB 1.999 33.779 31.823 -0.073 0.000 1.013 34 V HN 0.807 nan 8.190 nan 0.000 0.431 35 T N 6.387 120.939 114.554 -0.004 0.000 2.786 35 T HA 0.692 5.374 4.350 0.553 0.000 0.283 35 T C -0.481 174.074 174.700 -0.243 0.000 0.992 35 T CA -0.387 61.649 62.100 -0.107 0.000 0.954 35 T CB 1.310 70.124 68.868 -0.091 0.000 0.934 35 T HN 0.228 nan 8.240 nan 0.000 0.440 36 L N 3.379 124.454 121.223 -0.245 0.000 2.307 36 L HA 0.587 5.259 4.340 0.553 0.000 0.282 36 L C -0.585 176.064 176.870 -0.368 0.000 1.051 36 L CA -0.307 54.414 54.840 -0.197 0.000 0.804 36 L CB 0.481 42.478 42.059 -0.104 0.000 1.197 36 L HN 0.565 nan 8.230 nan 0.000 0.431 37 F N 1.490 121.341 119.950 -0.165 0.000 2.458 37 F HA 0.582 5.440 4.527 0.551 0.000 0.336 37 F C 0.114 175.846 175.800 -0.112 0.000 1.114 37 F CA -0.577 57.323 58.000 -0.166 0.000 0.987 37 F CB 1.827 40.698 39.000 -0.216 0.000 1.130 37 F HN 0.362 nan 8.300 nan 0.000 0.458 38 E N 2.363 122.594 120.200 0.053 0.000 2.278 38 E HA 0.323 5.004 4.350 0.553 0.000 0.272 38 E C 0.123 176.725 176.600 0.002 0.000 0.890 38 E CA -0.768 55.640 56.400 0.014 0.000 0.770 38 E CB 1.092 30.791 29.700 -0.001 0.000 1.212 38 E HN 0.623 nan 8.360 nan 0.000 0.415 39 R N 3.071 123.522 120.500 -0.081 0.000 2.148 39 R HA 0.224 4.896 4.340 0.553 0.000 0.223 39 R C 0.497 176.781 176.300 -0.027 0.000 1.088 39 R CA 0.245 56.258 56.100 -0.145 0.000 0.985 39 R CB -0.046 29.905 30.300 -0.582 0.000 0.880 39 R HN 0.200 nan 8.270 nan 0.000 0.451 40 R N 0.519 121.004 120.500 -0.025 0.000 2.637 40 R HA 0.145 4.817 4.340 0.553 0.000 0.269 40 R C 1.212 177.573 176.300 0.103 0.000 1.089 40 R CA 0.222 56.394 56.100 0.119 0.000 1.177 40 R CB 0.553 30.911 30.300 0.097 0.000 1.091 40 R HN 0.282 nan 8.270 nan 0.000 0.540 41 G N -0.097 108.772 108.800 0.116 0.000 2.744 41 G HA2 -0.095 4.196 3.960 0.553 0.000 0.211 41 G HA3 -0.095 4.196 3.960 0.553 0.000 0.211 41 G C -0.028 174.912 174.900 0.067 0.000 1.143 41 G CA 0.386 45.536 45.100 0.084 0.000 0.788 41 G HN 0.562 nan 8.290 nan 0.000 0.534 42 S N -0.603 115.142 115.700 0.075 0.000 2.579 42 S HA 0.724 5.525 4.470 0.553 0.000 0.272 42 S C -3.210 171.437 174.600 0.078 0.000 1.141 42 S CA -1.378 56.865 58.200 0.071 0.000 0.843 42 S CB 2.980 66.231 63.200 0.085 0.000 1.122 42 S HN -0.031 nan 8.310 nan 0.000 0.468 43 P HA 0.584 nan 4.420 nan 0.000 0.279 43 P C 0.813 178.193 177.300 0.134 0.000 1.282 43 P CA 0.527 63.679 63.100 0.087 0.000 0.788 43 P CB 0.398 32.140 31.700 0.070 0.000 1.139 44 G N -2.415 106.483 108.800 0.163 0.000 2.255 44 G HA2 0.057 4.349 3.960 0.553 0.000 0.196 44 G HA3 0.057 4.349 3.960 0.553 0.000 0.196 44 G C 0.655 175.735 174.900 0.301 0.000 0.998 44 G CA 0.276 45.527 45.100 0.252 0.000 0.656 44 G HN 0.913 nan 8.290 nan 0.000 0.490 45 G N -0.527 108.383 108.800 0.184 0.000 2.611 45 G HA2 -0.125 4.167 3.960 0.553 0.000 0.301 45 G HA3 -0.125 4.167 3.960 0.553 0.000 0.301 45 G C 1.731 176.677 174.900 0.076 0.000 1.233 45 G CA 2.732 47.909 45.100 0.128 0.000 0.993 45 G HN 1.885 nan 8.290 nan 0.000 0.553 46 V N -3.103 116.783 119.914 -0.046 0.000 3.078 46 V HA 0.068 4.519 4.120 0.553 0.000 0.265 46 V C 2.081 177.994 176.094 -0.302 0.000 1.122 46 V CA 2.215 64.391 62.300 -0.207 0.000 1.141 46 V CB -0.907 30.710 31.823 -0.345 0.000 0.735 46 V HN 0.626 nan 8.190 nan 0.000 0.498 47 W N 1.178 122.556 121.300 0.129 0.000 3.216 47 W HA 0.251 5.224 4.660 0.521 0.000 0.247 47 W C 0.633 177.251 176.519 0.165 0.000 1.326 47 W CA -0.303 57.134 57.345 0.153 0.000 1.564 47 W CB -0.947 28.624 29.460 0.186 0.000 1.113 47 W HN 0.266 nan 8.180 nan 0.000 0.722 48 N N 0.834 119.666 118.700 0.220 0.000 2.767 48 N HA 0.010 5.082 4.740 0.553 0.000 0.238 48 N C -0.718 174.891 175.510 0.164 0.000 1.083 48 N CA -0.609 52.562 53.050 0.202 0.000 0.964 48 N CB -0.117 38.459 38.487 0.148 0.000 1.252 48 N HN -0.023 nan 8.380 nan 0.000 0.512 49 Y N 2.637 123.010 120.300 0.122 0.000 2.721 49 Y HA 0.005 4.653 4.550 0.164 0.000 0.329 49 Y C 0.301 176.251 175.900 0.084 0.000 1.211 49 Y CA -0.265 57.886 58.100 0.086 0.000 1.512 49 Y CB 0.175 38.706 38.460 0.118 0.000 1.249 49 Y HN 0.332 nan 8.280 nan 0.000 0.549 50 T N 1.773 115.922 114.554 -0.676 0.000 2.847 50 T HA 0.299 4.981 4.350 0.553 0.000 0.291 50 T C 0.715 175.016 174.700 -0.665 0.000 0.998 50 T CA -0.274 61.538 62.100 -0.480 0.000 0.967 50 T CB 1.117 69.865 68.868 -0.201 0.000 0.954 50 T HN 0.653 nan 8.240 nan 0.000 0.441 51 S N 2.194 117.632 115.700 -0.437 0.000 2.507 51 S HA -0.007 4.795 4.470 0.553 0.000 0.235 51 S C 0.946 175.463 174.600 -0.139 0.000 0.988 51 S CA 0.022 58.083 58.200 -0.232 0.000 0.944 51 S CB -0.691 62.495 63.200 -0.023 0.000 0.762 51 S HN 0.800 nan 8.310 nan 0.000 0.526 52 T N 3.441 117.914 114.554 -0.134 0.000 2.884 52 T HA 0.435 5.116 4.350 0.553 0.000 0.298 52 T C -0.003 174.659 174.700 -0.063 0.000 0.998 52 T CA -0.271 61.784 62.100 -0.076 0.000 1.124 52 T CB 0.619 69.449 68.868 -0.064 0.000 0.931 52 T HN 0.216 nan 8.240 nan 0.000 0.531 53 L N 1.875 123.081 121.223 -0.027 0.000 2.352 53 L HA 0.403 5.075 4.340 0.553 0.000 0.269 53 L C 0.809 177.685 176.870 0.011 0.000 1.034 53 L CA -1.033 53.810 54.840 0.006 0.000 0.806 53 L CB 1.390 43.465 42.059 0.027 0.000 1.244 53 L HN 0.628 nan 8.230 nan 0.000 0.447 54 S N 0.913 116.634 115.700 0.036 0.000 2.558 54 S HA -0.071 4.731 4.470 0.553 0.000 0.288 54 S C 0.928 175.538 174.600 0.017 0.000 1.318 54 S CA -0.280 57.939 58.200 0.032 0.000 1.056 54 S CB 0.578 63.814 63.200 0.060 0.000 0.853 54 S HN 0.686 nan 8.310 nan 0.000 0.505 55 N N 1.444 120.144 118.700 0.001 0.000 2.120 55 N HA -0.104 4.968 4.740 0.553 0.000 0.188 55 N C 0.068 175.578 175.510 0.002 0.000 1.024 55 N CA 1.382 54.429 53.050 -0.005 0.000 0.852 55 N CB 0.083 38.560 38.487 -0.017 0.000 1.003 55 N HN 0.432 nan 8.380 nan 0.000 0.424 56 K N -0.063 120.339 120.400 0.004 0.000 2.668 56 K HA 0.325 4.977 4.320 0.553 0.000 0.246 56 K C -1.928 174.671 176.600 -0.002 0.000 0.976 56 K CA -0.568 55.718 56.287 -0.000 0.000 0.902 56 K CB 0.682 33.179 32.500 -0.006 0.000 1.172 56 K HN 0.098 nan 8.250 nan 0.000 0.452 57 L N 6.393 127.615 121.223 -0.001 0.000 2.361 57 L HA 0.483 5.155 4.340 0.553 0.000 0.278 57 L C -2.100 174.740 176.870 -0.049 0.000 1.113 57 L CA -1.150 53.679 54.840 -0.018 0.000 0.849 57 L CB 0.385 42.446 42.059 0.003 0.000 1.155 57 L HN 0.549 nan 8.230 nan 0.000 0.452 58 P HA 0.127 nan 4.420 nan 0.000 0.281 58 P C -1.290 175.929 177.300 -0.135 0.000 1.286 58 P CA -0.124 62.923 63.100 -0.087 0.000 0.772 58 P CB 1.000 32.653 31.700 -0.078 0.000 0.862 59 V N 6.762 126.601 119.914 -0.125 0.000 2.380 59 V HA 0.288 4.740 4.120 0.553 0.000 0.286 59 V C -1.631 174.371 176.094 -0.154 0.000 1.015 59 V CA -1.637 60.559 62.300 -0.172 0.000 0.834 59 V CB 1.698 33.435 31.823 -0.143 0.000 1.009 59 V HN 0.549 nan 8.190 nan 0.000 0.428 60 P HA 0.319 nan 4.420 nan 0.000 0.277 60 P C -0.547 176.633 177.300 -0.201 0.000 1.271 60 P CA -0.424 62.529 63.100 -0.245 0.000 0.795 60 P CB 1.456 33.022 31.700 -0.222 0.000 1.101 61 S N -1.125 114.428 115.700 -0.245 0.000 2.774 61 S HA 0.423 5.225 4.470 0.553 0.000 0.297 61 S C 0.003 174.553 174.600 -0.082 0.000 1.143 61 S CA -0.356 57.749 58.200 -0.159 0.000 1.090 61 S CB -0.091 62.990 63.200 -0.198 0.000 1.019 61 S HN 0.398 nan 8.310 nan 0.000 0.482 62 T N 2.705 117.262 114.554 0.005 0.000 3.058 62 T HA 0.272 4.954 4.350 0.553 0.000 0.278 62 T C 0.136 174.896 174.700 0.100 0.000 0.974 62 T CA -0.305 61.867 62.100 0.120 0.000 0.893 62 T CB 0.022 68.946 68.868 0.093 0.000 1.138 62 T HN 0.521 nan 8.240 nan 0.000 0.529 63 N N 3.047 121.779 118.700 0.053 0.000 2.426 63 N HA 0.200 5.272 4.740 0.553 0.000 0.257 63 N C -1.915 173.622 175.510 0.044 0.000 1.002 63 N CA -1.817 51.256 53.050 0.039 0.000 0.942 63 N CB 2.168 40.665 38.487 0.018 0.000 1.112 63 N HN 0.036 nan 8.380 nan 0.000 0.499 64 P HA -0.012 nan 4.420 nan 0.000 0.233 64 P C 1.253 178.563 177.300 0.017 0.000 1.167 64 P CA 0.515 63.642 63.100 0.046 0.000 0.770 64 P CB 0.635 32.363 31.700 0.048 0.000 0.837 65 I N -0.545 120.027 120.570 0.004 0.000 3.684 65 I HA 0.033 4.535 4.170 0.553 0.000 0.304 65 I C 0.577 176.681 176.117 -0.023 0.000 1.278 65 I CA -0.521 60.767 61.300 -0.020 0.000 1.272 65 I CB -0.003 37.987 38.000 -0.016 0.000 1.029 65 I HN -0.180 nan 8.210 nan 0.000 0.458 66 L N 1.872 123.092 121.223 -0.005 0.000 2.640 66 L HA -0.048 4.623 4.340 0.553 0.000 0.280 66 L C 0.241 177.109 176.870 -0.003 0.000 1.229 66 L CA 1.173 56.012 54.840 -0.001 0.000 0.919 66 L CB 0.122 42.186 42.059 0.008 0.000 1.168 66 L HN 0.046 nan 8.230 nan 0.000 0.496 67 T N 4.409 118.964 114.554 0.001 0.000 2.851 67 T HA 0.175 4.856 4.350 0.553 0.000 0.298 67 T C 0.244 174.968 174.700 0.041 0.000 0.977 67 T CA -0.255 61.852 62.100 0.012 0.000 1.126 67 T CB 0.166 69.045 68.868 0.018 0.000 0.916 67 T HN 0.736 nan 8.240 nan 0.000 0.529 68 T N 4.959 119.556 114.554 0.072 0.000 2.761 68 T HA 0.147 4.829 4.350 0.553 0.000 0.296 68 T C 0.231 175.011 174.700 0.134 0.000 0.934 68 T CA -0.620 61.551 62.100 0.119 0.000 1.091 68 T CB 0.363 69.341 68.868 0.182 0.000 0.896 68 T HN 0.393 nan 8.240 nan 0.000 0.515 69 E N 5.281 125.520 120.200 0.065 0.000 2.115 69 E HA 0.271 4.952 4.350 0.553 0.000 0.282 69 E C -2.031 174.518 176.600 -0.086 0.000 0.987 69 E CA -2.384 54.021 56.400 0.008 0.000 0.797 69 E CB 0.960 30.658 29.700 -0.003 0.000 1.086 69 E HN 0.441 nan 8.360 nan 0.000 0.397 70 P HA 0.293 nan 4.420 nan 0.000 0.281 70 P C -0.187 176.954 177.300 -0.265 0.000 1.249 70 P CA -0.698 62.099 63.100 -0.506 0.000 0.810 70 P CB 0.981 32.008 31.700 -1.121 0.000 1.008 71 I N 2.287 122.725 120.570 -0.221 0.000 2.452 71 I HA 0.069 4.570 4.170 0.553 0.000 0.287 71 I C 0.704 176.750 176.117 -0.118 0.000 1.079 71 I CA 0.040 61.265 61.300 -0.125 0.000 1.387 71 I CB 0.387 38.334 38.000 -0.088 0.000 1.404 71 I HN 0.153 nan 8.210 nan 0.000 0.522 72 V N 3.453 123.319 119.914 -0.081 0.000 2.960 72 V HA 1.109 5.561 4.120 0.553 0.000 0.315 72 V C -0.019 176.056 176.094 -0.033 0.000 1.087 72 V CA -0.513 61.752 62.300 -0.057 0.000 0.982 72 V CB 1.493 33.287 31.823 -0.048 0.000 1.039 72 V HN 0.841 nan 8.190 nan 0.000 0.437 73 G N 1.045 109.832 108.800 -0.020 0.000 2.660 73 G HA2 0.680 4.971 3.960 0.553 0.000 0.290 73 G HA3 0.680 4.971 3.960 0.553 0.000 0.290 73 G C -2.235 172.663 174.900 -0.003 0.000 1.432 73 G CA -0.283 44.810 45.100 -0.011 0.000 0.807 73 G HN 0.624 nan 8.290 nan 0.000 0.485 74 P HA 0.135 nan 4.420 nan 0.000 0.231 74 P C 1.026 178.330 177.300 0.006 0.000 1.168 74 P CA 1.095 64.197 63.100 0.004 0.000 0.779 74 P CB 0.632 32.335 31.700 0.004 0.000 0.844 75 A N -0.792 122.031 122.820 0.005 0.000 2.500 75 A HA 0.659 5.311 4.320 0.553 0.000 0.267 75 A C 0.732 178.322 177.584 0.010 0.000 1.290 75 A CA 0.137 52.179 52.037 0.008 0.000 0.928 75 A CB -0.044 18.961 19.000 0.007 0.000 1.066 75 A HN 0.311 nan 8.150 nan 0.000 0.516 76 A N -0.845 121.981 122.820 0.009 0.000 2.594 76 A HA 0.609 5.260 4.320 0.553 0.000 0.295 76 A C -0.990 176.602 177.584 0.014 0.000 1.071 76 A CA -0.590 51.454 52.037 0.012 0.000 0.685 76 A CB 0.464 19.468 19.000 0.007 0.000 1.285 76 A HN 0.722 nan 8.150 nan 0.000 0.405 77 L N 1.649 122.887 121.223 0.024 0.000 2.461 77 L HA 0.464 5.135 4.340 0.553 0.000 0.272 77 L C -2.147 174.734 176.870 0.019 0.000 1.197 77 L CA -0.922 53.939 54.840 0.034 0.000 0.836 77 L CB 0.071 42.161 42.059 0.053 0.000 1.105 77 L HN 0.462 nan 8.230 nan 0.000 0.477 78 P HA 0.067 nan 4.420 nan 0.000 0.265 78 P C -1.260 175.990 177.300 -0.083 0.000 1.193 78 P CA -0.030 63.031 63.100 -0.066 0.000 0.765 78 P CB 0.587 32.241 31.700 -0.078 0.000 0.823 79 V N 4.978 124.798 119.914 -0.156 0.000 2.435 79 V HA 0.234 4.686 4.120 0.553 0.000 0.290 79 V C -0.494 175.451 176.094 -0.248 0.000 1.030 79 V CA -0.384 61.855 62.300 -0.102 0.000 0.881 79 V CB 0.623 32.414 31.823 -0.053 0.000 0.983 79 V HN 0.398 nan 8.190 nan 0.000 0.445 80 Y N 6.422 126.733 120.300 0.019 0.000 2.504 80 Y HA 0.369 5.246 4.550 0.545 0.000 0.339 80 Y C -1.778 174.126 175.900 0.007 0.000 0.974 80 Y CA -2.670 55.442 58.100 0.020 0.000 1.232 80 Y CB 1.111 39.588 38.460 0.029 0.000 1.108 80 Y HN 0.480 nan 8.280 nan 0.000 0.509 81 P HA -0.051 nan 4.420 nan 0.000 0.265 81 P C -0.153 177.182 177.300 0.059 0.000 1.193 81 P CA 0.172 63.295 63.100 0.038 0.000 0.765 81 P CB 1.446 33.158 31.700 0.019 0.000 0.823 82 S N 3.192 118.896 115.700 0.006 0.000 2.565 82 S HA 0.447 5.249 4.470 0.553 0.000 0.290 82 S C -1.636 172.968 174.600 0.007 0.000 1.150 82 S CA -1.856 56.340 58.200 -0.006 0.000 1.058 82 S CB 0.875 64.052 63.200 -0.039 0.000 1.032 82 S HN 0.318 nan 8.310 nan 0.000 0.510 83 P HA 0.166 nan 4.420 nan 0.000 0.249 83 P C -0.061 177.294 177.300 0.093 0.000 1.229 83 P CA 0.043 63.210 63.100 0.110 0.000 0.788 83 P CB -0.036 31.762 31.700 0.162 0.000 1.072 84 L N 0.973 122.189 121.223 -0.012 0.000 2.426 84 L HA 0.122 4.794 4.340 0.553 0.000 0.271 84 L C 0.877 177.861 176.870 0.190 0.000 1.169 84 L CA -0.750 54.055 54.840 -0.059 0.000 0.836 84 L CB -0.207 41.766 42.059 -0.144 0.000 1.112 84 L HN 0.032 nan 8.230 nan 0.000 0.465 85 Y N -0.033 120.378 120.300 0.185 0.000 2.488 85 Y HA 0.454 5.339 4.550 0.558 0.000 0.325 85 Y C 1.220 177.139 175.900 0.031 0.000 1.204 85 Y CA -1.299 56.908 58.100 0.178 0.000 1.229 85 Y CB 0.454 38.987 38.460 0.122 0.000 1.274 85 Y HN 0.402 nan 8.280 nan 0.000 0.493 86 R N 0.167 120.752 120.500 0.141 0.000 2.115 86 R HA -0.186 4.485 4.340 0.553 0.000 0.239 86 R C 0.177 176.419 176.300 -0.097 0.000 1.133 86 R CA 2.417 58.410 56.100 -0.177 0.000 0.935 86 R CB -0.399 29.872 30.300 -0.048 0.000 0.853 86 R HN 0.925 nan 8.270 nan 0.000 0.433 87 D N 0.727 121.178 120.400 0.084 0.000 2.325 87 D HA 0.024 4.996 4.640 0.553 0.000 0.234 87 D C 0.134 176.423 176.300 -0.019 0.000 1.122 87 D CA -0.013 54.043 54.000 0.093 0.000 0.850 87 D CB -0.195 40.637 40.800 0.053 0.000 0.921 87 D HN 0.233 nan 8.370 nan 0.000 0.513 88 L N 1.020 122.094 121.223 -0.249 0.000 2.499 88 L HA 0.001 4.673 4.340 0.553 0.000 0.273 88 L C -0.101 176.551 176.870 -0.362 0.000 1.195 88 L CA 0.467 55.053 54.840 -0.423 0.000 0.882 88 L CB 0.386 41.900 42.059 -0.908 0.000 1.133 88 L HN -0.114 nan 8.230 nan 0.000 0.483 89 Q N 2.747 122.485 119.800 -0.104 0.000 2.394 89 Q HA 0.334 5.006 4.340 0.553 0.000 0.273 89 Q C -0.465 175.611 176.000 0.127 0.000 1.089 89 Q CA -0.794 55.047 55.803 0.064 0.000 0.812 89 Q CB 2.167 31.083 28.738 0.298 0.000 1.353 89 Q HN 0.774 nan 8.270 nan 0.000 0.438 90 T N -1.507 113.146 114.554 0.164 0.000 2.855 90 T HA 0.029 4.711 4.350 0.553 0.000 0.314 90 T C 0.609 175.491 174.700 0.304 0.000 1.077 90 T CA -0.016 62.179 62.100 0.160 0.000 1.095 90 T CB 0.213 69.073 68.868 -0.012 0.000 0.987 90 T HN 0.873 nan 8.240 nan 0.000 0.546 91 N N -0.716 118.085 118.700 0.168 0.000 2.204 91 N HA 0.137 5.209 4.740 0.553 0.000 0.219 91 N C -0.390 175.126 175.510 0.010 0.000 1.151 91 N CA -0.761 52.320 53.050 0.053 0.000 0.867 91 N CB 0.514 38.978 38.487 -0.039 0.000 1.043 91 N HN 0.758 nan 8.380 nan 0.000 0.516 92 T N -0.717 113.885 114.554 0.080 0.000 2.848 92 T HA 0.427 5.109 4.350 0.553 0.000 0.285 92 T C -3.095 171.289 174.700 -0.526 0.000 0.995 92 T CA -1.976 60.031 62.100 -0.156 0.000 0.970 92 T CB 2.544 71.281 68.868 -0.219 0.000 0.976 92 T HN -0.096 nan 8.240 nan 0.000 0.441 93 P HA 0.236 nan 4.420 nan 0.000 0.275 93 P C 1.403 178.216 177.300 -0.811 0.000 1.228 93 P CA -0.793 61.555 63.100 -1.253 0.000 0.786 93 P CB 0.970 32.094 31.700 -0.959 0.000 0.927 94 I N -1.030 119.018 120.570 -0.870 0.000 2.850 94 I HA -0.189 4.312 4.170 0.553 0.000 0.266 94 I C 1.161 177.084 176.117 -0.323 0.000 1.257 94 I CA 1.262 62.121 61.300 -0.735 0.000 1.465 94 I CB -0.825 36.611 38.000 -0.939 0.000 1.091 94 I HN 0.136 nan 8.210 nan 0.000 0.467 95 E N 1.038 121.022 120.200 -0.361 0.000 2.204 95 E HA 0.060 4.741 4.350 0.553 0.000 0.194 95 E C 0.433 176.910 176.600 -0.204 0.000 0.989 95 E CA 0.771 57.026 56.400 -0.243 0.000 0.824 95 E CB 0.007 29.536 29.700 -0.285 0.000 0.756 95 E HN 0.338 nan 8.360 nan 0.000 0.477 99 Y N 0.310 120.730 120.300 0.201 0.000 2.683 99 Y HA 0.140 5.020 4.550 0.550 0.000 0.340 99 Y C 2.444 178.392 175.900 0.080 0.000 1.245 99 Y CA 0.343 58.497 58.100 0.090 0.000 1.485 99 Y CB 0.527 38.960 38.460 -0.045 0.000 1.328 99 Y HN 0.799 nan 8.280 nan 0.000 0.603 100 C N -1.366 118.063 119.300 0.216 0.000 2.437 100 C HA -0.097 4.695 4.460 0.553 0.000 0.283 100 C C 1.107 176.151 174.990 0.089 0.000 1.424 100 C CA 0.602 59.701 59.018 0.135 0.000 1.782 100 C CB -1.164 26.645 27.740 0.114 0.000 1.833 100 C HN 0.902 nan 8.230 nan 0.000 0.532 101 D N -0.204 120.246 120.400 0.083 0.000 2.424 101 D HA 0.117 5.089 4.640 0.553 0.000 0.220 101 D C 0.361 176.701 176.300 0.067 0.000 1.150 101 D CA 0.298 54.321 54.000 0.038 0.000 0.831 101 D CB -0.565 40.208 40.800 -0.046 0.000 0.981 101 D HN 0.744 nan 8.370 nan 0.000 0.500 102 Q N 1.251 121.115 119.800 0.108 0.000 2.483 102 Q HA 0.297 4.968 4.340 0.553 0.000 0.245 102 Q C -1.103 174.940 176.000 0.072 0.000 0.902 102 Q CA -0.351 55.487 55.803 0.057 0.000 0.767 102 Q CB 1.292 30.025 28.738 -0.008 0.000 1.341 102 Q HN 0.144 nan 8.270 nan 0.000 0.453 103 S N 2.006 117.729 115.700 0.038 0.000 2.669 103 S HA 0.576 5.377 4.470 0.553 0.000 0.270 103 S C -0.087 174.517 174.600 0.006 0.000 1.225 103 S CA -0.557 57.660 58.200 0.028 0.000 0.991 103 S CB 0.608 63.848 63.200 0.068 0.000 0.987 103 S HN 0.385 nan 8.310 nan 0.000 0.552 104 F N 1.191 121.215 119.950 0.123 0.000 2.382 104 F HA 0.388 5.242 4.527 0.546 0.000 0.331 104 F C 1.241 177.078 175.800 0.062 0.000 1.121 104 F CA -0.598 57.462 58.000 0.099 0.000 1.183 104 F CB 0.736 39.712 39.000 -0.039 0.000 1.207 104 F HN 0.483 nan 8.300 nan 0.000 0.555 105 K N 3.161 123.712 120.400 0.252 0.000 2.336 105 K HA 0.125 4.777 4.320 0.553 0.000 0.262 105 K C -2.288 174.382 176.600 0.117 0.000 0.992 105 K CA -1.321 55.052 56.287 0.144 0.000 0.927 105 K CB -0.159 32.414 32.500 0.122 0.000 0.956 105 K HN 0.302 nan 8.250 nan 0.000 0.495 106 P HA 0.009 nan 4.420 nan 0.000 0.271 106 P C -0.739 176.583 177.300 0.038 0.000 1.216 106 P CA 0.139 63.268 63.100 0.048 0.000 0.776 106 P CB 1.237 32.958 31.700 0.036 0.000 0.881 107 Q N -1.442 118.370 119.800 0.020 0.000 2.464 107 Q HA -0.095 4.577 4.340 0.553 0.000 0.246 107 Q C -0.482 175.524 176.000 0.011 0.000 0.763 107 Q CA 1.105 56.917 55.803 0.015 0.000 1.233 107 Q CB -2.728 26.024 28.738 0.023 0.000 1.361 107 Q HN 0.573 nan 8.270 nan 0.000 0.699 108 T N 0.790 115.340 114.554 -0.005 0.000 2.884 108 T HA 0.470 5.151 4.350 0.553 0.000 0.298 108 T C 0.820 175.461 174.700 -0.098 0.000 0.998 108 T CA -0.574 61.501 62.100 -0.041 0.000 1.124 108 T CB 0.521 69.348 68.868 -0.068 0.000 0.931 108 T HN 0.214 nan 8.240 nan 0.000 0.531 109 L N 2.884 124.067 121.223 -0.067 0.000 2.483 109 L HA 0.076 4.747 4.340 0.553 0.000 0.276 109 L C 2.210 178.889 176.870 -0.320 0.000 1.213 109 L CA -0.148 54.670 54.840 -0.037 0.000 0.843 109 L CB 0.246 42.383 42.059 0.131 0.000 1.107 109 L HN 0.785 nan 8.230 nan 0.000 0.487 110 Q N 1.846 121.355 119.800 -0.485 0.000 2.170 110 Q HA -0.101 4.571 4.340 0.553 0.000 0.203 110 Q C -0.089 175.118 176.000 -1.322 0.000 0.976 110 Q CA 1.479 56.745 55.803 -0.894 0.000 0.858 110 Q CB 0.200 28.419 28.738 -0.865 0.000 0.907 110 Q HN 0.554 nan 8.270 nan 0.000 0.433 111 F N 1.863 121.167 119.950 -1.076 0.000 2.531 111 F HA 0.406 5.262 4.527 0.549 0.000 0.333 111 F C -2.157 173.503 175.800 -0.234 0.000 1.292 111 F CA -2.610 55.002 58.000 -0.645 0.000 1.184 111 F CB 1.275 39.843 39.000 -0.720 0.000 1.426 111 F HN 0.037 nan 8.300 nan 0.000 0.559 112 P HA -0.075 nan 4.420 nan 0.000 0.271 112 P C -0.069 177.283 177.300 0.086 0.000 1.233 112 P CA 0.080 63.160 63.100 -0.032 0.000 0.789 112 P CB 0.937 32.524 31.700 -0.188 0.000 0.951 113 H N 2.364 121.463 119.070 0.048 0.000 2.671 113 H HA 0.050 4.921 4.556 0.525 0.000 0.372 113 H C 1.668 176.998 175.328 0.004 0.000 1.227 113 H CA 0.102 56.160 56.048 0.015 0.000 1.426 113 H CB 0.948 30.692 29.762 -0.030 0.000 1.480 113 H HN 0.434 nan 8.280 nan 0.000 0.611 114 R N 1.941 122.213 120.500 -0.380 0.000 2.152 114 R HA -0.140 4.531 4.340 0.553 0.000 0.232 114 R C 1.467 177.904 176.300 0.228 0.000 1.117 114 R CA 1.614 57.727 56.100 0.022 0.000 0.981 114 R CB -0.711 29.594 30.300 0.008 0.000 0.870 114 R HN 0.712 nan 8.270 nan 0.000 0.451 115 H N 0.658 119.973 119.070 0.408 0.000 2.353 115 H HA -0.086 4.760 4.556 0.485 0.000 0.298 115 H C 1.777 177.224 175.328 0.199 0.000 1.103 115 H CA 1.825 58.048 56.048 0.291 0.000 1.293 115 H CB 0.039 29.942 29.762 0.236 0.000 1.372 115 H HN 0.265 nan 8.280 nan 0.000 0.501 116 T N 1.063 115.793 114.554 0.293 0.000 2.746 116 T HA -0.111 4.571 4.350 0.553 0.000 0.267 116 T C 1.916 176.728 174.700 0.187 0.000 1.039 116 T CA 1.076 63.300 62.100 0.206 0.000 1.142 116 T CB -0.008 68.935 68.868 0.124 0.000 0.866 116 T HN 0.228 nan 8.240 nan 0.000 0.444 117 I N 1.373 121.969 120.570 0.043 0.000 2.500 117 I HA -0.035 4.467 4.170 0.553 0.000 0.252 117 I C 2.390 178.483 176.117 -0.039 0.000 1.142 117 I CA 1.084 62.282 61.300 -0.170 0.000 1.451 117 I CB -1.263 36.210 38.000 -0.879 0.000 1.093 117 I HN 0.359 nan 8.210 nan 0.000 0.430 118 Q N 0.499 120.395 119.800 0.161 0.000 2.119 118 Q HA -0.228 4.443 4.340 0.553 0.000 0.201 118 Q C 2.104 178.240 176.000 0.227 0.000 0.972 118 Q CA 1.434 57.407 55.803 0.284 0.000 0.847 118 Q CB -0.030 28.932 28.738 0.373 0.000 0.903 118 Q HN 0.356 nan 8.270 nan 0.000 0.433 119 E N 0.200 120.530 120.200 0.216 0.000 2.107 119 E HA -0.191 4.491 4.350 0.553 0.000 0.191 119 E C 1.553 178.259 176.600 0.177 0.000 0.982 119 E CA 0.938 57.445 56.400 0.179 0.000 0.809 119 E CB -0.249 29.553 29.700 0.170 0.000 0.756 119 E HN 0.421 nan 8.360 nan 0.000 0.459 120 Y N 0.637 120.980 120.300 0.072 0.000 2.181 120 Y HA -0.199 4.678 4.550 0.546 0.000 0.288 120 Y C 2.141 178.073 175.900 0.053 0.000 1.146 120 Y CA 1.972 60.090 58.100 0.031 0.000 1.164 120 Y CB 0.047 38.505 38.460 -0.003 0.000 0.982 120 Y HN 0.058 nan 8.280 nan 0.000 0.515 121 Q N 0.310 120.238 119.800 0.214 0.000 2.079 121 Q HA -0.193 4.479 4.340 0.553 0.000 0.200 121 Q C 2.417 178.501 176.000 0.141 0.000 0.974 121 Q CA 1.562 57.462 55.803 0.160 0.000 0.840 121 Q CB -0.456 28.377 28.738 0.159 0.000 0.898 121 Q HN 0.524 nan 8.270 nan 0.000 0.430 122 R N 0.302 120.879 120.500 0.128 0.000 2.083 122 R HA -0.147 4.525 4.340 0.553 0.000 0.237 122 R C 2.171 178.503 176.300 0.053 0.000 1.137 122 R CA 1.192 57.351 56.100 0.098 0.000 0.951 122 R CB -0.124 30.236 30.300 0.101 0.000 0.851 122 R HN 0.147 nan 8.270 nan 0.000 0.434 123 I N 0.261 120.846 120.570 0.024 0.000 2.142 123 I HA -0.297 4.205 4.170 0.553 0.000 0.240 123 I C 2.267 178.363 176.117 -0.034 0.000 1.078 123 I CA 1.375 62.661 61.300 -0.023 0.000 1.343 123 I CB -1.386 36.572 38.000 -0.070 0.000 1.046 123 I HN 0.248 nan 8.210 nan 0.000 0.405 124 Y N 1.945 122.126 120.300 -0.198 0.000 2.114 124 Y HA -0.279 4.601 4.550 0.549 0.000 0.282 124 Y C 2.558 178.386 175.900 -0.121 0.000 1.165 124 Y CA 2.215 60.197 58.100 -0.197 0.000 1.148 124 Y CB -0.377 37.965 38.460 -0.196 0.000 0.972 124 Y HN 0.157 nan 8.280 nan 0.000 0.504 125 A N -0.510 122.305 122.820 -0.008 0.000 2.119 125 A HA -0.138 4.514 4.320 0.553 0.000 0.216 125 A C 2.139 179.684 177.584 -0.064 0.000 1.152 125 A CA 1.067 53.067 52.037 -0.061 0.000 0.708 125 A CB -0.742 18.286 19.000 0.047 0.000 0.805 125 A HN 0.671 nan 8.150 nan 0.000 0.460 126 Q N 0.250 120.021 119.800 -0.048 0.000 2.096 126 Q HA -0.162 4.510 4.340 0.553 0.000 0.208 126 Q C -0.728 175.252 176.000 -0.034 0.000 0.993 126 Q CA 2.230 58.015 55.803 -0.030 0.000 0.862 126 Q CB -0.628 28.095 28.738 -0.024 0.000 0.915 126 Q HN 0.569 nan 8.270 nan 0.000 0.416 127 P HA -0.091 nan 4.420 nan 0.000 0.237 127 P C 0.604 177.937 177.300 0.054 0.000 1.178 127 P CA 0.945 64.031 63.100 -0.024 0.000 0.766 127 P CB 0.104 31.762 31.700 -0.070 0.000 0.876 128 L N -1.243 119.994 121.223 0.023 0.000 2.554 128 L HA 0.121 4.792 4.340 0.553 0.000 0.225 128 L C 2.485 179.454 176.870 0.165 0.000 1.104 128 L CA 0.011 54.934 54.840 0.138 0.000 0.866 128 L CB -0.445 41.591 42.059 -0.038 0.000 1.047 128 L HN -0.149 nan 8.230 nan 0.000 0.468 129 L N 1.169 122.423 121.223 0.052 0.000 2.064 129 L HA -0.202 4.470 4.340 0.553 0.000 0.216 129 L C -0.232 176.613 176.870 -0.042 0.000 1.077 129 L CA 1.664 56.507 54.840 0.005 0.000 0.766 129 L CB -1.837 40.215 42.059 -0.011 0.000 0.890 129 L HN 0.302 nan 8.230 nan 0.000 0.435 130 P HA -0.132 nan 4.420 nan 0.000 0.237 130 P C 1.035 178.075 177.300 -0.434 0.000 1.178 130 P CA 1.222 64.148 63.100 -0.289 0.000 0.766 130 P CB 0.016 31.483 31.700 -0.389 0.000 0.876 131 F N -0.495 119.397 119.950 -0.096 0.000 2.721 131 F HA 0.282 5.139 4.527 0.550 0.000 0.301 131 F C 1.377 177.077 175.800 -0.166 0.000 1.096 131 F CA -0.095 57.835 58.000 -0.116 0.000 1.308 131 F CB 0.063 39.000 39.000 -0.106 0.000 1.086 131 F HN -0.260 nan 8.300 nan 0.000 0.587 132 I N 0.658 121.212 120.570 -0.026 0.000 2.377 132 I HA 0.220 4.721 4.170 0.553 0.000 0.293 132 I C -0.215 175.795 176.117 -0.179 0.000 0.987 132 I CA -0.774 60.460 61.300 -0.111 0.000 1.185 132 I CB 1.449 39.416 38.000 -0.055 0.000 1.341 132 I HN -0.182 nan 8.210 nan 0.000 0.455 133 K N 7.067 127.285 120.400 -0.303 0.000 2.257 133 K HA 0.451 5.103 4.320 0.553 0.000 0.270 133 K C -0.636 175.877 176.600 -0.145 0.000 1.098 133 K CA -0.358 55.762 56.287 -0.279 0.000 0.943 133 K CB 0.595 32.783 32.500 -0.519 0.000 1.316 133 K HN 0.450 nan 8.250 nan 0.000 0.447 134 L N 1.278 122.460 121.223 -0.069 0.000 2.472 134 L HA 0.163 4.835 4.340 0.553 0.000 0.260 134 L C 1.020 177.907 176.870 0.028 0.000 1.209 134 L CA -0.034 54.799 54.840 -0.011 0.000 0.817 134 L CB 0.359 42.420 42.059 0.003 0.000 1.106 134 L HN 0.780 nan 8.230 nan 0.000 0.479 135 A N 0.879 123.736 122.820 0.061 0.000 2.704 135 A HA -0.173 4.479 4.320 0.553 0.000 0.299 135 A C 0.310 177.965 177.584 0.119 0.000 1.507 135 A CA 1.094 53.193 52.037 0.103 0.000 0.776 135 A CB -2.206 16.852 19.000 0.096 0.000 1.027 135 A HN 0.673 nan 8.150 nan 0.000 0.475 136 T N 0.249 114.871 114.554 0.113 0.000 2.949 136 T HA 0.455 5.137 4.350 0.553 0.000 0.300 136 T C -0.910 173.896 174.700 0.175 0.000 0.988 136 T CA -0.227 61.976 62.100 0.172 0.000 0.993 136 T CB 1.344 70.306 68.868 0.156 0.000 0.984 136 T HN 0.456 nan 8.240 nan 0.000 0.442 137 D N 2.751 123.265 120.400 0.190 0.000 2.280 137 D HA 0.317 5.289 4.640 0.553 0.000 0.243 137 D C -0.172 176.238 176.300 0.184 0.000 1.129 137 D CA -0.361 53.728 54.000 0.148 0.000 0.848 137 D CB 0.992 41.887 40.800 0.158 0.000 1.107 137 D HN 0.176 nan 8.370 nan 0.000 0.471 138 V N 6.537 126.532 119.914 0.137 0.000 2.405 138 V HA 0.051 4.502 4.120 0.553 0.000 0.264 138 V C 1.549 177.778 176.094 0.226 0.000 1.048 138 V CA -0.053 62.298 62.300 0.085 0.000 0.966 138 V CB 0.779 32.514 31.823 -0.147 0.000 1.015 138 V HN 0.618 nan 8.190 nan 0.000 0.477 139 L N 2.659 123.990 121.223 0.179 0.000 2.095 139 L HA 0.210 4.881 4.340 0.553 0.000 0.204 139 L C 0.727 177.762 176.870 0.275 0.000 1.080 139 L CA 1.061 56.019 54.840 0.196 0.000 0.759 139 L CB 0.034 42.164 42.059 0.118 0.000 0.914 139 L HN 0.649 nan 8.230 nan 0.000 0.439 140 D N -1.595 118.910 120.400 0.174 0.000 2.609 140 D HA 0.502 5.474 4.640 0.553 0.000 0.239 140 D C -1.368 174.908 176.300 -0.039 0.000 1.229 140 D CA -0.431 53.667 54.000 0.164 0.000 0.808 140 D CB 2.047 42.928 40.800 0.135 0.000 1.448 140 D HN -0.096 nan 8.370 nan 0.000 0.433 141 I N 1.931 122.474 120.570 -0.045 0.000 2.497 141 I HA 0.368 4.870 4.170 0.553 0.000 0.284 141 I C -0.964 175.259 176.117 0.176 0.000 1.060 141 I CA -0.602 60.649 61.300 -0.083 0.000 1.071 141 I CB 1.796 39.536 38.000 -0.433 0.000 1.216 141 I HN 0.348 nan 8.210 nan 0.000 0.442 142 E N 5.490 125.864 120.200 0.290 0.000 2.343 142 E HA 0.429 5.111 4.350 0.553 0.000 0.278 142 E C -1.368 175.294 176.600 0.103 0.000 0.910 142 E CA -1.203 55.369 56.400 0.287 0.000 0.757 142 E CB 2.091 31.871 29.700 0.133 0.000 1.218 142 E HN 0.102 nan 8.360 nan 0.000 0.435 143 K N 2.212 122.438 120.400 -0.290 0.000 2.378 143 K HA 0.219 4.870 4.320 0.553 0.000 0.288 143 K C -1.065 175.356 176.600 -0.299 0.000 1.057 143 K CA -0.146 55.725 56.287 -0.693 0.000 0.971 143 K CB 0.720 32.664 32.500 -0.926 0.000 0.975 143 K HN 0.411 nan 8.250 nan 0.000 0.475 144 K N 3.446 123.705 120.400 -0.235 0.000 2.463 144 K HA 0.225 4.876 4.320 0.553 0.000 0.255 144 K C -0.710 175.809 176.600 -0.135 0.000 0.942 144 K CA -0.272 55.937 56.287 -0.131 0.000 0.814 144 K CB 0.850 33.309 32.500 -0.069 0.000 1.122 144 K HN 0.560 nan 8.250 nan 0.000 0.425 145 D N 1.491 121.824 120.400 -0.112 0.000 3.798 145 D HA -0.231 4.740 4.640 0.553 0.000 0.150 145 D C 0.734 176.957 176.300 -0.127 0.000 0.953 145 D CA 2.106 56.048 54.000 -0.096 0.000 1.089 145 D CB -0.992 39.764 40.800 -0.073 0.000 0.535 145 D HN 0.665 nan 8.370 nan 0.000 0.563 146 G N -0.665 108.067 108.800 -0.113 0.000 3.337 146 G HA2 0.461 4.753 3.960 0.553 0.000 0.246 146 G HA3 0.461 4.753 3.960 0.553 0.000 0.246 146 G C -0.044 174.761 174.900 -0.157 0.000 1.131 146 G CA 0.824 45.849 45.100 -0.125 0.000 0.773 146 G HN 0.293 nan 8.290 nan 0.000 0.544 147 S N -1.358 114.233 115.700 -0.181 0.000 2.740 147 S HA 0.609 5.411 4.470 0.553 0.000 0.300 147 S C -1.626 172.831 174.600 -0.239 0.000 1.147 147 S CA -0.748 57.358 58.200 -0.157 0.000 0.871 147 S CB 1.258 64.435 63.200 -0.039 0.000 1.173 147 S HN 0.303 nan 8.310 nan 0.000 0.510 148 W N 1.264 122.572 121.300 0.014 0.000 2.361 148 W HA 0.576 5.569 4.660 0.555 0.000 0.309 148 W C -0.863 175.686 176.519 0.049 0.000 1.122 148 W CA -0.512 56.843 57.345 0.017 0.000 1.208 148 W CB 0.920 30.378 29.460 -0.004 0.000 1.246 148 W HN 0.216 nan 8.180 nan 0.000 0.490 149 V N 5.781 125.845 119.914 0.250 0.000 2.311 149 V HA 0.196 4.648 4.120 0.553 0.000 0.275 149 V C -0.295 175.891 176.094 0.153 0.000 1.022 149 V CA -0.988 61.409 62.300 0.162 0.000 0.830 149 V CB 0.856 32.722 31.823 0.072 0.000 1.012 149 V HN 0.345 nan 8.190 nan 0.000 0.452 150 V N 4.884 124.900 119.914 0.169 0.000 2.350 150 V HA 0.567 5.019 4.120 0.553 0.000 0.276 150 V C 0.243 176.390 176.094 0.087 0.000 1.028 150 V CA 0.309 62.632 62.300 0.037 0.000 0.860 150 V CB 1.555 33.301 31.823 -0.128 0.000 0.990 150 V HN 0.851 nan 8.190 nan 0.000 0.453 151 T N 8.435 123.002 114.554 0.022 0.000 2.837 151 T HA 0.695 5.377 4.350 0.553 0.000 0.285 151 T C -0.828 173.908 174.700 0.061 0.000 0.984 151 T CA 0.120 62.215 62.100 -0.009 0.000 1.049 151 T CB 0.826 69.688 68.868 -0.009 0.000 0.947 151 T HN 0.964 nan 8.240 nan 0.000 0.472 152 Y N -0.261 120.031 120.300 -0.013 0.000 2.638 152 Y HA 0.777 5.659 4.550 0.553 0.000 0.335 152 Y C -1.011 174.933 175.900 0.073 0.000 1.155 152 Y CA -1.511 56.598 58.100 0.016 0.000 1.046 152 Y CB 1.649 40.108 38.460 -0.001 0.000 1.303 152 Y HN 0.498 nan 8.280 nan 0.000 0.460 153 K N 1.208 121.774 120.400 0.277 0.000 2.468 153 K HA 0.629 5.280 4.320 0.553 0.000 0.252 153 K C -0.336 176.418 176.600 0.258 0.000 0.932 153 K CA -0.876 55.524 56.287 0.187 0.000 0.794 153 K CB 2.022 34.590 32.500 0.113 0.000 1.241 153 K HN 1.158 nan 8.250 nan 0.000 0.428 154 G N 1.737 110.674 108.800 0.229 0.000 2.380 154 G HA2 0.040 4.331 3.960 0.553 0.000 0.242 154 G HA3 0.040 4.331 3.960 0.553 0.000 0.242 154 G C -0.272 174.724 174.900 0.160 0.000 1.298 154 G CA -0.018 45.202 45.100 0.200 0.000 0.878 154 G HN 0.519 nan 8.290 nan 0.000 0.542 155 T N 2.025 116.677 114.554 0.164 0.000 2.834 155 T HA 0.411 5.092 4.350 0.553 0.000 0.298 155 T C 0.113 174.885 174.700 0.120 0.000 0.966 155 T CA 0.542 62.741 62.100 0.166 0.000 1.141 155 T CB 0.062 69.063 68.868 0.222 0.000 0.905 155 T HN 0.730 nan 8.240 nan 0.000 0.535 156 K N 2.447 122.904 120.400 0.095 0.000 2.734 156 K HA 0.138 4.789 4.320 0.553 0.000 0.772 156 K C -0.604 176.030 176.600 0.057 0.000 1.047 156 K CA -0.357 55.971 56.287 0.068 0.000 0.941 156 K CB -0.636 31.904 32.500 0.067 0.000 2.317 156 K HN 0.765 nan 8.250 nan 0.000 0.313 157 A N 2.664 125.509 122.820 0.042 0.000 2.598 157 A HA 0.362 5.014 4.320 0.553 0.000 0.239 157 A C 1.487 179.092 177.584 0.035 0.000 1.032 157 A CA 1.906 53.963 52.037 0.034 0.000 0.760 157 A CB -0.653 18.362 19.000 0.024 0.000 0.946 157 A HN 1.978 nan 8.150 nan 0.000 0.512 158 G N 1.885 110.704 108.800 0.033 0.000 2.179 158 G HA2 -0.220 4.072 3.960 0.553 0.000 0.260 158 G HA3 -0.220 4.072 3.960 0.553 0.000 0.260 158 G C 0.531 175.452 174.900 0.035 0.000 0.977 158 G CA 0.461 45.579 45.100 0.030 0.000 0.641 158 G HN 1.316 nan 8.290 nan 0.000 0.533 159 S N 2.537 118.265 115.700 0.047 0.000 2.562 159 S HA 0.483 5.285 4.470 0.553 0.000 0.281 159 S C -1.405 173.220 174.600 0.043 0.000 1.333 159 S CA -0.092 58.141 58.200 0.055 0.000 1.052 159 S CB 1.377 64.626 63.200 0.082 0.000 0.884 159 S HN 0.493 nan 8.310 nan 0.000 0.506 160 P HA 0.394 nan 4.420 nan 0.000 0.288 160 P C -0.825 176.466 177.300 -0.016 0.000 1.267 160 P CA -0.659 62.447 63.100 0.009 0.000 0.815 160 P CB 0.561 32.263 31.700 0.003 0.000 0.989 161 I N 1.686 122.235 120.570 -0.035 0.000 2.648 161 I HA 0.136 4.637 4.170 0.553 0.000 0.284 161 I C 1.245 177.261 176.117 -0.169 0.000 1.153 161 I CA 1.139 62.388 61.300 -0.085 0.000 1.426 161 I CB 0.175 38.142 38.000 -0.055 0.000 1.381 161 I HN 0.359 nan 8.210 nan 0.000 0.571 162 S N 5.888 121.366 115.700 -0.370 0.000 2.632 162 S HA 0.787 5.588 4.470 0.553 0.000 0.289 162 S C -0.995 173.238 174.600 -0.611 0.000 1.115 162 S CA -0.827 57.081 58.200 -0.487 0.000 0.889 162 S CB 1.221 64.078 63.200 -0.573 0.000 1.116 162 S HN 0.523 nan 8.310 nan 0.000 0.486 163 K N 1.402 121.603 120.400 -0.332 0.000 2.498 163 K HA 0.580 5.232 4.320 0.553 0.000 0.254 163 K C -1.924 174.699 176.600 0.038 0.000 0.933 163 K CA -0.884 55.327 56.287 -0.127 0.000 0.806 163 K CB 1.829 34.290 32.500 -0.064 0.000 1.301 163 K HN 0.552 nan 8.250 nan 0.000 0.432 164 D N 1.968 122.470 120.400 0.171 0.000 2.661 164 D HA 0.352 5.323 4.640 0.553 0.000 0.228 164 D C -0.874 175.403 176.300 -0.038 0.000 1.183 164 D CA -0.525 53.514 54.000 0.066 0.000 0.844 164 D CB 2.121 43.021 40.800 0.166 0.000 1.555 164 D HN 0.381 nan 8.370 nan 0.000 0.453 165 I N -0.987 119.433 120.570 -0.250 0.000 2.493 165 I HA 0.663 5.165 4.170 0.553 0.000 0.298 165 I C -1.242 174.642 176.117 -0.389 0.000 0.998 165 I CA -0.514 60.696 61.300 -0.150 0.000 1.137 165 I CB 0.555 38.510 38.000 -0.074 0.000 1.310 165 I HN 0.187 nan 8.210 nan 0.000 0.445 166 F N 2.650 122.648 119.950 0.080 0.000 2.640 166 F HA 0.476 5.336 4.527 0.554 0.000 0.324 166 F C 1.140 176.979 175.800 0.065 0.000 1.077 166 F CA -0.647 57.384 58.000 0.051 0.000 0.965 166 F CB 1.448 40.461 39.000 0.022 0.000 1.351 166 F HN 0.402 nan 8.300 nan 0.000 0.487 167 D N 0.402 120.924 120.400 0.203 0.000 2.271 167 D HA 0.245 5.217 4.640 0.553 0.000 0.206 167 D C 0.215 176.557 176.300 0.070 0.000 0.967 167 D CA 0.794 54.850 54.000 0.093 0.000 0.867 167 D CB 0.479 41.280 40.800 0.002 0.000 0.960 167 D HN 0.393 nan 8.370 nan 0.000 0.509 168 A N 0.168 122.913 122.820 -0.124 0.000 2.556 168 A HA 0.611 5.263 4.320 0.553 0.000 0.294 168 A C -1.279 175.993 177.584 -0.520 0.000 1.091 168 A CA -0.544 51.190 52.037 -0.505 0.000 0.704 168 A CB 2.106 20.240 19.000 -1.444 0.000 1.300 168 A HN -0.103 nan 8.150 nan 0.000 0.406 169 V N 0.852 120.404 119.914 -0.604 0.000 2.623 169 V HA 0.630 5.082 4.120 0.553 0.000 0.304 169 V C -0.087 175.826 176.094 -0.303 0.000 1.054 169 V CA -0.453 61.514 62.300 -0.555 0.000 0.882 169 V CB 1.769 33.082 31.823 -0.850 0.000 1.002 169 V HN 0.978 nan 8.190 nan 0.000 0.424 170 S N 5.836 121.421 115.700 -0.192 0.000 2.498 170 S HA 0.617 5.418 4.470 0.553 0.000 0.324 170 S C -0.471 173.925 174.600 -0.339 0.000 1.071 170 S CA -0.498 57.588 58.200 -0.190 0.000 1.113 170 S CB 0.224 63.364 63.200 -0.099 0.000 0.976 170 S HN 0.570 nan 8.310 nan 0.000 0.462 171 I N 5.088 125.343 120.570 -0.526 0.000 2.322 171 I HA 0.241 4.743 4.170 0.553 0.000 0.292 171 I C -0.239 175.766 176.117 -0.186 0.000 1.060 171 I CA -0.416 60.620 61.300 -0.440 0.000 1.309 171 I CB 0.576 38.152 38.000 -0.707 0.000 1.415 171 I HN 0.676 nan 8.210 nan 0.000 0.492 172 C N 4.872 124.124 119.300 -0.079 0.000 2.975 172 C HA 0.137 4.929 4.460 0.553 0.000 0.234 172 C C 1.684 176.692 174.990 0.030 0.000 1.666 172 C CA -0.831 58.188 59.018 0.002 0.000 1.534 172 C CB -1.464 26.267 27.740 -0.015 0.000 2.642 172 C HN 0.777 nan 8.230 nan 0.000 0.516 173 N N 1.179 119.918 118.700 0.065 0.000 2.467 173 N HA 0.137 5.208 4.740 0.553 0.000 0.184 173 N C 0.735 176.253 175.510 0.013 0.000 1.106 173 N CA 1.082 54.167 53.050 0.058 0.000 0.892 173 N CB 0.202 38.759 38.487 0.116 0.000 0.969 173 N HN 0.717 nan 8.380 nan 0.000 0.454 174 G N 0.965 109.769 108.800 0.006 0.000 2.733 174 G HA2 -0.211 4.081 3.960 0.553 0.000 0.686 174 G HA3 -0.211 4.081 3.960 0.553 0.000 0.686 174 G C -0.357 174.434 174.900 -0.182 0.000 1.373 174 G CA -0.063 44.964 45.100 -0.121 0.000 0.838 174 G HN 0.743 nan 8.290 nan 0.000 0.588 175 H N -0.670 118.120 119.070 -0.467 0.000 2.665 175 H HA 0.364 5.254 4.556 0.557 0.000 0.248 175 H C -0.465 174.412 175.328 -0.752 0.000 1.175 175 H CA -0.273 55.380 56.048 -0.659 0.000 0.952 175 H CB 0.339 29.437 29.762 -1.106 0.000 1.883 175 H HN 0.488 nan 8.280 nan 0.000 0.623 176 Y N 1.037 121.024 120.300 -0.523 0.000 2.669 176 Y HA 0.273 5.154 4.550 0.552 0.000 0.302 176 Y C 1.248 176.691 175.900 -0.762 0.000 1.000 176 Y CA -0.682 56.830 58.100 -0.980 0.000 1.222 176 Y CB 0.786 38.678 38.460 -0.947 0.000 1.209 176 Y HN 0.414 nan 8.280 nan 0.000 0.571 177 E N -0.740 119.417 120.200 -0.071 0.000 2.357 177 E HA 0.190 4.871 4.350 0.553 0.000 0.202 177 E C -0.377 176.412 176.600 0.316 0.000 0.855 177 E CA 0.369 56.853 56.400 0.140 0.000 1.048 177 E CB 0.592 30.322 29.700 0.051 0.000 1.037 177 E HN -0.020 nan 8.360 nan 0.000 0.499 178 V N 4.879 124.950 119.914 0.261 0.000 2.415 178 V HA 0.210 4.661 4.120 0.553 0.000 0.267 178 V C -2.300 173.937 176.094 0.237 0.000 1.042 178 V CA -1.374 61.043 62.300 0.196 0.000 1.000 178 V CB 0.542 32.437 31.823 0.121 0.000 1.015 178 V HN 0.210 nan 8.190 nan 0.000 0.478 179 P HA 0.117 nan 4.420 nan 0.000 0.272 179 P C -1.165 176.020 177.300 -0.191 0.000 1.223 179 P CA -0.116 62.756 63.100 -0.380 0.000 0.784 179 P CB 0.323 31.562 31.700 -0.768 0.000 0.923 180 Y N 3.140 123.257 120.300 -0.306 0.000 2.388 180 Y HA 0.569 5.450 4.550 0.551 0.000 0.328 180 Y C -1.116 174.697 175.900 -0.145 0.000 0.963 180 Y CA -0.806 57.218 58.100 -0.127 0.000 1.240 180 Y CB 0.398 38.866 38.460 0.013 0.000 1.118 180 Y HN 0.196 nan 8.280 nan 0.000 0.484 181 I N 9.781 129.870 120.570 -0.802 0.000 2.448 181 I HA 0.323 4.824 4.170 0.553 0.000 0.281 181 I C -2.418 173.187 176.117 -0.853 0.000 1.027 181 I CA -2.277 58.513 61.300 -0.851 0.000 1.111 181 I CB 2.094 39.663 38.000 -0.719 0.000 1.236 181 I HN 0.458 nan 8.210 nan 0.000 0.452 182 P HA -0.065 nan 4.420 nan 0.000 0.265 182 P C -0.561 176.598 177.300 -0.234 0.000 1.193 182 P CA -0.144 62.707 63.100 -0.415 0.000 0.765 182 P CB 0.649 32.250 31.700 -0.165 0.000 0.823 183 N N 4.386 123.012 118.700 -0.124 0.000 2.400 183 N HA 0.050 5.121 4.740 0.553 0.000 0.267 183 N C -0.473 175.031 175.510 -0.010 0.000 1.208 183 N CA 0.174 53.180 53.050 -0.074 0.000 0.951 183 N CB -0.411 38.053 38.487 -0.039 0.000 1.227 183 N HN 0.211 nan 8.380 nan 0.000 0.488 184 I N 1.636 122.222 120.570 0.026 0.000 2.607 184 I HA 0.211 4.713 4.170 0.553 0.000 0.305 184 I C 0.766 176.953 176.117 0.117 0.000 0.995 184 I CA -1.073 60.292 61.300 0.108 0.000 1.148 184 I CB 1.061 39.206 38.000 0.243 0.000 1.323 184 I HN 0.355 nan 8.210 nan 0.000 0.461 185 K N 2.997 123.453 120.400 0.093 0.000 2.437 185 K HA 0.240 4.892 4.320 0.553 0.000 0.277 185 K C 0.926 177.606 176.600 0.133 0.000 1.073 185 K CA 1.285 57.614 56.287 0.071 0.000 1.105 185 K CB -0.479 32.031 32.500 0.018 0.000 0.881 185 K HN 0.870 nan 8.250 nan 0.000 0.475 186 G N 3.353 112.214 108.800 0.101 0.000 2.179 186 G HA2 -0.317 3.975 3.960 0.553 0.000 0.260 186 G HA3 -0.317 3.975 3.960 0.553 0.000 0.260 186 G C 0.506 175.472 174.900 0.110 0.000 0.977 186 G CA 0.309 45.487 45.100 0.130 0.000 0.641 186 G HN 0.587 nan 8.290 nan 0.000 0.533 187 L N 1.234 122.469 121.223 0.019 0.000 1.976 187 L HA 0.085 4.756 4.340 0.553 0.000 0.209 187 L C 2.286 179.048 176.870 -0.180 0.000 1.071 187 L CA 3.028 57.677 54.840 -0.318 0.000 0.746 187 L CB -0.747 41.151 42.059 -0.270 0.000 0.890 187 L HN 0.292 nan 8.230 nan 0.000 0.432 188 D N -0.344 119.998 120.400 -0.096 0.000 2.137 188 D HA -0.312 4.659 4.640 0.553 0.000 0.189 188 D C 2.051 178.333 176.300 -0.031 0.000 0.998 188 D CA 2.017 55.977 54.000 -0.067 0.000 0.839 188 D CB -0.094 40.679 40.800 -0.046 0.000 0.962 188 D HN 0.590 nan 8.370 nan 0.000 0.446 189 E N -1.254 118.948 120.200 0.003 0.000 2.085 189 E HA -0.229 4.452 4.350 0.553 0.000 0.194 189 E C 2.275 178.900 176.600 0.041 0.000 0.994 189 E CA 0.825 57.238 56.400 0.022 0.000 0.801 189 E CB -0.290 29.436 29.700 0.043 0.000 0.743 189 E HN 0.426 nan 8.360 nan 0.000 0.453 190 Y N 0.577 120.829 120.300 -0.079 0.000 2.145 190 Y HA -0.249 4.632 4.550 0.552 0.000 0.286 190 Y C 2.071 177.911 175.900 -0.101 0.000 1.145 190 Y CA 1.876 59.928 58.100 -0.080 0.000 1.148 190 Y CB -0.447 37.916 38.460 -0.162 0.000 0.981 190 Y HN 0.098 nan 8.280 nan 0.000 0.507 191 A N 0.386 123.214 122.820 0.013 0.000 1.877 191 A HA -0.213 4.438 4.320 0.553 0.000 0.216 191 A C 2.166 179.702 177.584 -0.079 0.000 1.186 191 A CA 2.080 54.090 52.037 -0.043 0.000 0.620 191 A CB -0.589 18.385 19.000 -0.044 0.000 0.822 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 K N -0.351 120.012 120.400 -0.063 0.000 2.288 192 K HA 0.079 4.731 4.320 0.553 0.000 0.201 192 K C 2.037 178.597 176.600 -0.067 0.000 1.048 192 K CA 0.744 56.998 56.287 -0.055 0.000 0.956 192 K CB -0.199 32.278 32.500 -0.038 0.000 0.746 192 K HN 0.455 nan 8.250 nan 0.000 0.461 193 A N 0.827 123.588 122.820 -0.097 0.000 2.014 193 A HA -0.004 4.647 4.320 0.553 0.000 0.218 193 A C 0.828 178.343 177.584 -0.115 0.000 1.163 193 A CA 0.744 52.721 52.037 -0.101 0.000 0.652 193 A CB 0.424 19.354 19.000 -0.116 0.000 0.808 193 A HN 0.045 nan 8.150 nan 0.000 0.449 194 V N 0.012 119.836 119.914 -0.151 0.000 2.443 194 V HA 0.199 4.651 4.120 0.553 0.000 0.272 194 V C -2.002 174.042 176.094 -0.084 0.000 1.002 194 V CA -0.915 61.312 62.300 -0.121 0.000 0.840 194 V CB 1.389 33.112 31.823 -0.167 0.000 1.042 194 V HN 0.118 nan 8.190 nan 0.000 0.446 195 P HA -0.236 nan 4.420 nan 0.000 0.226 195 P C 1.330 178.630 177.300 -0.000 0.000 1.154 195 P CA 2.180 65.266 63.100 -0.023 0.000 0.901 195 P CB 0.287 31.977 31.700 -0.017 0.000 0.788 196 G N -2.335 106.473 108.800 0.012 0.000 3.575 196 G HA2 0.106 4.397 3.960 0.553 0.000 0.273 196 G HA3 0.106 4.397 3.960 0.553 0.000 0.273 196 G C 1.074 176.021 174.900 0.079 0.000 1.053 196 G CA 0.465 45.596 45.100 0.051 0.000 0.803 196 G HN 0.327 nan 8.290 nan 0.000 0.528 197 S N -0.612 115.114 115.700 0.043 0.000 2.436 197 S HA 0.100 4.902 4.470 0.553 0.000 0.228 197 S C 0.648 175.341 174.600 0.156 0.000 1.014 197 S CA 0.257 58.499 58.200 0.071 0.000 0.950 197 S CB 0.268 63.431 63.200 -0.061 0.000 0.784 197 S HN -0.021 nan 8.310 nan 0.000 0.504 198 V N 2.761 122.755 119.914 0.134 0.000 2.349 198 V HA 0.508 4.960 4.120 0.553 0.000 0.284 198 V C -0.367 175.826 176.094 0.165 0.000 1.014 198 V CA -0.652 61.755 62.300 0.178 0.000 0.826 198 V CB 1.076 32.985 31.823 0.144 0.000 1.009 198 V HN 0.380 nan 8.190 nan 0.000 0.431 199 L N 3.356 124.701 121.223 0.204 0.000 2.341 199 L HA 0.749 5.421 4.340 0.553 0.000 0.267 199 L C -0.496 176.534 176.870 0.267 0.000 1.022 199 L CA -0.970 53.997 54.840 0.211 0.000 0.844 199 L CB 1.696 43.891 42.059 0.227 0.000 1.436 199 L HN 0.669 nan 8.230 nan 0.000 0.483 200 H N -1.768 117.375 119.070 0.121 0.000 2.946 200 H HA 0.203 5.090 4.556 0.551 0.000 0.365 200 H C 0.485 175.870 175.328 0.095 0.000 1.197 200 H CA -0.098 56.003 56.048 0.088 0.000 1.131 200 H CB 1.837 31.607 29.762 0.013 0.000 1.849 200 H HN 0.542 nan 8.280 nan 0.000 0.555 201 S N 0.679 116.039 115.700 -0.566 0.000 2.419 201 S HA -0.197 4.605 4.470 0.553 0.000 0.233 201 S C 1.749 176.385 174.600 0.059 0.000 1.016 201 S CA 1.324 59.374 58.200 -0.250 0.000 0.974 201 S CB -0.739 62.266 63.200 -0.325 0.000 0.786 201 S HN 0.615 nan 8.310 nan 0.000 0.492 202 S N 1.726 117.514 115.700 0.147 0.000 2.507 202 S HA 0.147 4.948 4.470 0.553 0.000 0.235 202 S C 1.590 176.366 174.600 0.294 0.000 0.988 202 S CA 0.723 59.150 58.200 0.378 0.000 0.944 202 S CB -0.706 62.830 63.200 0.560 0.000 0.762 202 S HN 0.597 nan 8.310 nan 0.000 0.526 203 L N -0.565 120.823 121.223 0.275 0.000 2.554 203 L HA 0.412 5.084 4.340 0.553 0.000 0.225 203 L C 0.655 177.693 176.870 0.280 0.000 1.104 203 L CA -0.294 54.688 54.840 0.237 0.000 0.866 203 L CB -0.250 41.940 42.059 0.218 0.000 1.047 203 L HN 0.264 nan 8.230 nan 0.000 0.468 204 F N 1.599 121.654 119.950 0.174 0.000 2.578 204 F HA 0.063 4.931 4.527 0.567 0.000 0.381 204 F C 1.147 177.096 175.800 0.249 0.000 1.069 204 F CA 0.413 58.531 58.000 0.196 0.000 1.231 204 F CB 0.297 39.343 39.000 0.077 0.000 1.086 204 F HN -0.091 nan 8.300 nan 0.000 0.564 205 R N 3.224 123.456 120.500 -0.446 0.000 3.275 205 R HA 0.204 4.876 4.340 0.553 0.000 0.154 205 R C -0.589 175.415 176.300 -0.493 0.000 0.843 205 R CA 0.110 56.051 56.100 -0.265 0.000 1.027 205 R CB -0.018 30.265 30.300 -0.029 0.000 1.423 205 R HN 0.590 nan 8.270 nan 0.000 0.530 206 E N 2.842 122.798 120.200 -0.407 0.000 2.176 206 E HA 0.252 4.934 4.350 0.553 0.000 0.267 206 E C -2.019 174.492 176.600 -0.147 0.000 0.893 206 E CA -1.809 54.438 56.400 -0.256 0.000 0.761 206 E CB 2.561 32.198 29.700 -0.104 0.000 1.133 206 E HN -0.009 nan 8.360 nan 0.000 0.409 207 P HA -0.094 nan 4.420 nan 0.000 0.229 207 P C 0.374 177.817 177.300 0.239 0.000 1.160 207 P CA 0.811 64.172 63.100 0.435 0.000 0.777 207 P CB 0.480 32.441 31.700 0.436 0.000 0.814 208 E N -0.002 120.234 120.200 0.059 0.000 2.409 208 E HA -0.101 4.581 4.350 0.553 0.000 0.198 208 E C 1.804 178.354 176.600 -0.083 0.000 1.024 208 E CA 0.321 56.729 56.400 0.014 0.000 0.861 208 E CB -1.061 28.638 29.700 -0.003 0.000 0.788 208 E HN 0.186 nan 8.360 nan 0.000 0.521 209 L N -0.508 120.553 121.223 -0.271 0.000 2.201 209 L HA -0.061 4.611 4.340 0.553 0.000 0.212 209 L C 0.992 177.569 176.870 -0.489 0.000 1.105 209 L CA 1.552 56.105 54.840 -0.479 0.000 0.775 209 L CB -0.163 41.412 42.059 -0.806 0.000 0.913 209 L HN 0.027 nan 8.230 nan 0.000 0.440 210 F N -0.492 119.512 119.950 0.090 0.000 2.732 210 F HA 0.248 5.105 4.527 0.550 0.000 0.303 210 F C 1.000 176.842 175.800 0.070 0.000 1.110 210 F CA -0.554 57.497 58.000 0.085 0.000 1.355 210 F CB -1.259 37.803 39.000 0.103 0.000 1.081 210 F HN -0.085 nan 8.300 nan 0.000 0.565 211 V N -0.436 119.565 119.914 0.145 0.000 2.617 211 V HA 0.472 4.924 4.120 0.553 0.000 0.304 211 V C 1.201 177.353 176.094 0.098 0.000 1.040 211 V CA 0.083 62.450 62.300 0.112 0.000 1.149 211 V CB 0.265 32.124 31.823 0.061 0.000 0.914 211 V HN 0.638 nan 8.190 nan 0.000 0.487 212 G N 2.653 111.511 108.800 0.096 0.000 2.284 212 G HA2 -0.249 4.043 3.960 0.553 0.000 0.261 212 G HA3 -0.249 4.043 3.960 0.553 0.000 0.261 212 G C 0.124 175.084 174.900 0.099 0.000 0.997 212 G CA 0.509 45.657 45.100 0.080 0.000 0.621 212 G HN 0.952 nan 8.290 nan 0.000 0.534 213 E N 0.648 120.929 120.200 0.135 0.000 2.349 213 E HA 0.464 5.145 4.350 0.553 0.000 0.265 213 E C -0.177 176.508 176.600 0.142 0.000 1.064 213 E CA 0.100 56.588 56.400 0.147 0.000 0.886 213 E CB 1.348 31.170 29.700 0.205 0.000 1.036 213 E HN 0.126 nan 8.360 nan 0.000 0.413 214 S N 1.748 117.527 115.700 0.132 0.000 2.430 214 S HA 0.288 5.089 4.470 0.553 0.000 0.289 214 S C -0.603 174.078 174.600 0.135 0.000 1.143 214 S CA -0.701 57.584 58.200 0.142 0.000 1.067 214 S CB 0.221 63.514 63.200 0.153 0.000 0.964 214 S HN 0.279 nan 8.310 nan 0.000 0.485 215 V N 5.982 125.960 119.914 0.107 0.000 2.581 215 V HA 0.576 5.028 4.120 0.553 0.000 0.303 215 V C -0.443 175.691 176.094 0.065 0.000 1.041 215 V CA -0.971 61.354 62.300 0.041 0.000 0.907 215 V CB 1.588 33.353 31.823 -0.096 0.000 0.994 215 V HN 0.775 nan 8.190 nan 0.000 0.442 216 L N 5.548 126.777 121.223 0.010 0.000 2.324 216 L HA 0.604 5.276 4.340 0.553 0.000 0.274 216 L C -0.492 176.303 176.870 -0.125 0.000 1.012 216 L CA 0.047 54.877 54.840 -0.018 0.000 0.859 216 L CB 1.370 43.392 42.059 -0.060 0.000 1.224 216 L HN 0.452 nan 8.230 nan 0.000 0.429 217 V N 5.477 125.300 119.914 -0.150 0.000 2.461 217 V HA 0.324 4.776 4.120 0.553 0.000 0.275 217 V C 0.013 175.976 176.094 -0.218 0.000 1.047 217 V CA -0.382 61.788 62.300 -0.216 0.000 0.955 217 V CB 1.475 33.159 31.823 -0.232 0.000 0.988 217 V HN 0.577 nan 8.190 nan 0.000 0.471 218 V N 5.782 125.522 119.914 -0.290 0.000 2.347 218 V HA 0.999 5.451 4.120 0.553 0.000 0.280 218 V C 0.121 176.122 176.094 -0.155 0.000 1.021 218 V CA 0.765 62.895 62.300 -0.283 0.000 0.847 218 V CB 0.488 31.979 31.823 -0.554 0.000 0.990 218 V HN 1.398 nan 8.190 nan 0.000 0.444 219 G N 4.077 112.820 108.800 -0.096 0.000 2.348 219 G HA2 0.385 4.677 3.960 0.553 0.000 0.606 219 G HA3 0.385 4.677 3.960 0.553 0.000 0.606 219 G C 0.078 174.940 174.900 -0.064 0.000 1.466 219 G CA -0.239 44.837 45.100 -0.040 0.000 0.950 219 G HN 1.484 nan 8.290 nan 0.000 0.657 220 G N -0.627 108.147 108.800 -0.043 0.000 3.519 220 G HA2 0.710 5.002 3.960 0.553 0.000 0.269 220 G HA3 0.710 5.002 3.960 0.553 0.000 0.269 220 G C 0.818 175.670 174.900 -0.081 0.000 1.028 220 G CA 1.384 46.442 45.100 -0.070 0.000 0.809 220 G HN 1.715 nan 8.290 nan 0.000 0.521 221 A N 0.676 123.464 122.820 -0.053 0.000 2.251 221 A HA 0.568 5.220 4.320 0.553 0.000 0.278 221 A C 2.178 179.701 177.584 -0.101 0.000 1.206 221 A CA 0.697 52.702 52.037 -0.054 0.000 0.822 221 A CB 0.173 19.193 19.000 0.033 0.000 1.187 221 A HN 0.722 nan 8.150 nan 0.000 0.504 222 S N -0.230 115.406 115.700 -0.107 0.000 2.368 222 S HA -0.209 4.592 4.470 0.553 0.000 0.225 222 S C 1.942 176.511 174.600 -0.052 0.000 1.030 222 S CA 1.988 60.122 58.200 -0.110 0.000 0.999 222 S CB -1.207 61.970 63.200 -0.038 0.000 0.844 222 S HN 1.388 nan 8.310 nan 0.000 0.459 223 S N 3.122 118.812 115.700 -0.017 0.000 2.370 223 S HA 0.019 4.820 4.470 0.553 0.000 0.226 223 S C 2.146 176.657 174.600 -0.148 0.000 1.033 223 S CA 0.979 59.154 58.200 -0.041 0.000 1.011 223 S CB -1.152 62.046 63.200 -0.002 0.000 0.852 223 S HN 0.854 nan 8.310 nan 0.000 0.457 224 A N 3.116 125.851 122.820 -0.142 0.000 1.902 224 A HA -0.099 4.553 4.320 0.553 0.000 0.217 224 A C 2.182 179.626 177.584 -0.233 0.000 1.181 224 A CA 1.547 53.469 52.037 -0.190 0.000 0.623 224 A CB -0.786 18.128 19.000 -0.142 0.000 0.818 224 A HN 0.582 nan 8.150 nan 0.000 0.443 225 N N 0.461 119.040 118.700 -0.202 0.000 2.188 225 N HA -0.116 4.955 4.740 0.553 0.000 0.184 225 N C 0.962 176.299 175.510 -0.288 0.000 1.018 225 N CA 1.429 54.350 53.050 -0.214 0.000 0.858 225 N CB -0.404 37.980 38.487 -0.172 0.000 0.989 225 N HN 0.436 nan 8.380 nan 0.000 0.426 226 D N 1.054 121.263 120.400 -0.318 0.000 2.117 226 D HA -0.101 4.870 4.640 0.553 0.000 0.198 226 D C 2.075 177.842 176.300 -0.890 0.000 0.982 226 D CA 0.365 54.048 54.000 -0.529 0.000 0.828 226 D CB -0.265 40.341 40.800 -0.323 0.000 0.967 226 D HN 0.110 nan 8.370 nan 0.000 0.464 227 L N 0.833 121.664 121.223 -0.654 0.000 2.046 227 L HA -0.130 4.541 4.340 0.553 0.000 0.208 227 L C 2.256 178.799 176.870 -0.545 0.000 1.077 227 L CA 1.293 55.699 54.840 -0.723 0.000 0.747 227 L CB -0.604 41.059 42.059 -0.660 0.000 0.896 227 L HN -0.141 nan 8.230 nan 0.000 0.432 228 V N -0.009 119.657 119.914 -0.414 0.000 2.287 228 V HA -0.324 4.128 4.120 0.553 0.000 0.248 228 V C 2.796 178.737 176.094 -0.255 0.000 1.053 228 V CA 2.167 64.282 62.300 -0.307 0.000 1.027 228 V CB -0.631 31.040 31.823 -0.254 0.000 0.646 228 V HN 0.468 nan 8.190 nan 0.000 0.447 229 R N -1.052 119.280 120.500 -0.279 0.000 2.096 229 R HA -0.131 4.541 4.340 0.553 0.000 0.235 229 R C 2.202 178.490 176.300 -0.020 0.000 1.127 229 R CA 1.742 57.746 56.100 -0.159 0.000 0.968 229 R CB -0.395 29.806 30.300 -0.164 0.000 0.861 229 R HN 0.701 nan 8.270 nan 0.000 0.440 230 H N -0.229 118.756 119.070 -0.142 0.000 2.428 230 H HA -0.016 4.873 4.556 0.555 0.000 0.296 230 H C 1.965 177.274 175.328 -0.031 0.000 1.062 230 H CA 0.626 56.629 56.048 -0.075 0.000 1.350 230 H CB 0.172 29.865 29.762 -0.114 0.000 1.403 230 H HN 0.115 nan 8.280 nan 0.000 0.533 231 L N -0.026 121.189 121.223 -0.013 0.000 2.341 231 L HA -0.063 4.609 4.340 0.553 0.000 0.214 231 L C 2.208 179.093 176.870 0.025 0.000 1.115 231 L CA 0.446 55.279 54.840 -0.011 0.000 0.820 231 L CB -0.195 41.756 42.059 -0.180 0.000 0.944 231 L HN 0.255 nan 8.230 nan 0.000 0.452 232 T N 0.884 115.433 114.554 -0.008 0.000 2.699 232 T HA -0.102 4.579 4.350 0.553 0.000 0.268 232 T C -0.516 174.296 174.700 0.186 0.000 1.036 232 T CA 1.577 63.691 62.100 0.023 0.000 1.147 232 T CB -0.955 67.895 68.868 -0.030 0.000 0.862 232 T HN 0.327 nan 8.240 nan 0.000 0.446 233 P HA 0.112 nan 4.420 nan 0.000 0.241 233 P C 1.204 178.571 177.300 0.111 0.000 1.191 233 P CA 0.704 63.876 63.100 0.121 0.000 0.771 233 P CB -0.063 31.689 31.700 0.088 0.000 0.929 234 V N -3.743 116.255 119.914 0.140 0.000 2.996 234 V HA 0.496 4.948 4.120 0.553 0.000 0.235 234 V C 1.278 177.463 176.094 0.153 0.000 1.205 234 V CA 0.283 62.665 62.300 0.136 0.000 1.225 234 V CB -1.160 30.764 31.823 0.167 0.000 0.995 234 V HN 0.016 nan 8.190 nan 0.000 0.484 235 A N 1.543 124.468 122.820 0.174 0.000 2.429 235 A HA 0.289 4.941 4.320 0.553 0.000 0.242 235 A C 0.454 178.150 177.584 0.188 0.000 1.088 235 A CA 0.216 52.353 52.037 0.165 0.000 0.784 235 A CB -0.069 18.988 19.000 0.095 0.000 1.038 235 A HN 0.634 nan 8.150 nan 0.000 0.501 236 K N 0.333 120.826 120.400 0.154 0.000 2.326 236 K HA 0.147 4.799 4.320 0.553 0.000 0.275 236 K C -0.814 175.915 176.600 0.214 0.000 1.018 236 K CA -0.172 56.207 56.287 0.153 0.000 0.962 236 K CB 0.114 32.680 32.500 0.110 0.000 0.953 236 K HN 0.805 nan 8.250 nan 0.000 0.475 237 H N 3.546 122.599 119.070 -0.028 0.000 2.525 237 H HA 0.286 5.173 4.556 0.552 0.000 0.339 237 H C -1.867 173.408 175.328 -0.089 0.000 1.109 237 H CA -1.748 54.256 56.048 -0.074 0.000 1.352 237 H CB 0.926 30.650 29.762 -0.063 0.000 1.461 237 H HN 0.568 nan 8.280 nan 0.000 0.533 238 P HA 0.319 nan 4.420 nan 0.000 0.284 238 P C -0.444 176.559 177.300 -0.497 0.000 1.287 238 P CA -0.572 62.303 63.100 -0.376 0.000 0.824 238 P CB 1.855 33.288 31.700 -0.445 0.000 1.180 239 I N 0.549 120.810 120.570 -0.515 0.000 2.353 239 I HA 0.228 4.730 4.170 0.553 0.000 0.293 239 I C -0.153 175.692 176.117 -0.453 0.000 0.992 239 I CA -0.771 60.301 61.300 -0.381 0.000 1.268 239 I CB 0.499 38.319 38.000 -0.300 0.000 1.387 239 I HN 0.256 nan 8.210 nan 0.000 0.478 240 Y N 4.638 124.854 120.300 -0.140 0.000 2.323 240 Y HA 0.383 5.264 4.550 0.552 0.000 0.331 240 Y C 0.247 176.053 175.900 -0.157 0.000 1.092 240 Y CA -0.401 57.617 58.100 -0.136 0.000 1.150 240 Y CB 1.149 39.538 38.460 -0.119 0.000 1.200 240 Y HN 0.461 nan 8.280 nan 0.000 0.472 241 Q N 2.220 122.015 119.800 -0.010 0.000 2.303 241 Q HA 0.325 4.997 4.340 0.553 0.000 0.267 241 Q C -1.174 174.787 176.000 -0.066 0.000 1.011 241 Q CA -0.554 55.202 55.803 -0.077 0.000 0.740 241 Q CB 1.467 30.134 28.738 -0.118 0.000 1.250 241 Q HN 0.665 nan 8.270 nan 0.000 0.458 242 S N 6.065 121.711 115.700 -0.090 0.000 2.416 242 S HA 0.284 5.086 4.470 0.553 0.000 0.302 242 S C -0.150 174.404 174.600 -0.077 0.000 1.120 242 S CA -0.593 57.553 58.200 -0.090 0.000 1.067 242 S CB -0.076 63.048 63.200 -0.127 0.000 1.057 242 S HN 0.589 nan 8.310 nan 0.000 0.518 243 L N 5.326 126.512 121.223 -0.061 0.000 2.379 243 L HA 0.345 5.016 4.340 0.553 0.000 0.269 243 L C 1.310 178.159 176.870 -0.035 0.000 1.084 243 L CA -0.279 54.532 54.840 -0.050 0.000 0.802 243 L CB 0.901 42.928 42.059 -0.053 0.000 1.175 243 L HN 0.570 nan 8.230 nan 0.000 0.448 244 L N 2.535 123.747 121.223 -0.020 0.000 1.989 244 L HA -0.112 4.560 4.340 0.553 0.000 0.211 244 L C 1.957 178.817 176.870 -0.016 0.000 1.071 244 L CA 2.011 56.847 54.840 -0.008 0.000 0.749 244 L CB -0.859 41.204 42.059 0.006 0.000 0.890 244 L HN 0.853 nan 8.230 nan 0.000 0.431 245 G N -1.869 106.918 108.800 -0.022 0.000 3.523 245 G HA2 0.470 4.762 3.960 0.553 0.000 0.270 245 G HA3 0.470 4.762 3.960 0.553 0.000 0.270 245 G C 0.676 175.558 174.900 -0.030 0.000 1.134 245 G CA 0.294 45.379 45.100 -0.024 0.000 0.825 245 G HN 0.652 nan 8.290 nan 0.000 0.534 246 G N -1.331 107.449 108.800 -0.034 0.000 2.828 246 G HA2 0.406 4.697 3.960 0.553 0.000 0.463 246 G HA3 0.406 4.697 3.960 0.553 0.000 0.463 246 G C 0.257 175.132 174.900 -0.042 0.000 1.394 246 G CA -0.380 44.698 45.100 -0.038 0.000 0.862 246 G HN 1.303 nan 8.290 nan 0.000 0.540 247 G N -2.237 106.537 108.800 -0.044 0.000 2.949 247 G HA2 0.639 4.931 3.960 0.553 0.000 0.285 247 G HA3 0.639 4.931 3.960 0.553 0.000 0.285 247 G C -0.190 174.682 174.900 -0.046 0.000 1.395 247 G CA 0.563 45.633 45.100 -0.050 0.000 0.901 247 G HN 0.563 nan 8.290 nan 0.000 0.519 248 D N -0.457 119.913 120.400 -0.050 0.000 2.369 248 D HA 0.148 5.120 4.640 0.553 0.000 0.211 248 D C 0.478 176.748 176.300 -0.050 0.000 1.077 248 D CA 0.377 54.350 54.000 -0.045 0.000 0.842 248 D CB 1.008 41.782 40.800 -0.043 0.000 0.947 248 D HN 0.189 nan 8.370 nan 0.000 0.509 249 I N 2.272 122.806 120.570 -0.060 0.000 2.330 249 I HA 0.151 4.653 4.170 0.553 0.000 0.289 249 I C -0.368 175.704 176.117 -0.075 0.000 1.001 249 I CA -0.428 60.831 61.300 -0.069 0.000 1.193 249 I CB 1.013 38.964 38.000 -0.082 0.000 1.345 249 I HN -0.348 nan 8.210 nan 0.000 0.461 250 Q N 7.526 127.285 119.800 -0.069 0.000 2.786 250 Q HA 0.386 5.057 4.340 0.553 0.000 0.240 250 Q C -1.279 174.678 176.000 -0.072 0.000 0.928 250 Q CA -0.532 55.229 55.803 -0.072 0.000 0.721 250 Q CB 1.565 30.274 28.738 -0.049 0.000 1.318 250 Q HN 0.812 nan 8.270 nan 0.000 0.474 251 N N -0.343 118.301 118.700 -0.094 0.000 3.379 251 N HA 0.213 5.285 4.740 0.553 0.000 0.350 251 N C 0.500 175.953 175.510 -0.095 0.000 1.553 251 N CA -0.557 52.445 53.050 -0.079 0.000 0.712 251 N CB 1.125 39.570 38.487 -0.069 0.000 1.880 251 N HN 0.179 nan 8.380 nan 0.000 0.648 252 E N 0.338 120.500 120.200 -0.063 0.000 2.150 252 E HA -0.119 4.563 4.350 0.553 0.000 0.193 252 E C 1.352 177.904 176.600 -0.080 0.000 0.985 252 E CA 1.765 58.141 56.400 -0.039 0.000 0.814 252 E CB -0.002 29.709 29.700 0.018 0.000 0.752 252 E HN 0.634 nan 8.360 nan 0.000 0.466 253 S N -0.467 115.138 115.700 -0.158 0.000 2.497 253 S HA 0.128 4.929 4.470 0.553 0.000 0.218 253 S C 0.585 174.911 174.600 -0.457 0.000 1.023 253 S CA -0.461 57.467 58.200 -0.452 0.000 0.913 253 S CB 0.383 63.367 63.200 -0.359 0.000 0.800 253 S HN 0.120 nan 8.310 nan 0.000 0.505 254 L N 1.987 123.026 121.223 -0.307 0.000 2.438 254 L HA 0.595 5.267 4.340 0.553 0.000 0.270 254 L C -1.783 174.933 176.870 -0.257 0.000 0.972 254 L CA -0.281 54.383 54.840 -0.293 0.000 0.831 254 L CB 2.143 44.070 42.059 -0.220 0.000 1.273 254 L HN -0.004 nan 8.230 nan 0.000 0.405 255 Q N 4.620 124.232 119.800 -0.314 0.000 2.363 255 Q HA 0.398 5.070 4.340 0.553 0.000 0.265 255 Q C -1.222 174.720 176.000 -0.097 0.000 1.032 255 Q CA -0.269 55.407 55.803 -0.212 0.000 0.746 255 Q CB 2.042 30.605 28.738 -0.292 0.000 1.237 255 Q HN 0.673 nan 8.270 nan 0.000 0.475 256 Q N 1.377 121.133 119.800 -0.072 0.000 2.267 256 Q HA 0.511 5.183 4.340 0.553 0.000 0.255 256 Q C 0.244 176.233 176.000 -0.019 0.000 0.923 256 Q CA -0.399 55.374 55.803 -0.050 0.000 0.925 256 Q CB 1.610 30.309 28.738 -0.066 0.000 1.195 256 Q HN 0.482 nan 8.270 nan 0.000 0.417 257 V N -0.591 119.315 119.914 -0.014 0.000 3.158 257 V HA 0.716 5.167 4.120 0.553 0.000 0.311 257 V C -2.727 173.340 176.094 -0.044 0.000 1.181 257 V CA -2.659 59.629 62.300 -0.021 0.000 1.054 257 V CB 1.881 33.697 31.823 -0.013 0.000 1.085 257 V HN 0.611 nan 8.190 nan 0.000 0.446 258 P HA 0.222 nan 4.420 nan 0.000 0.277 258 P C -0.360 176.903 177.300 -0.062 0.000 1.271 258 P CA -0.234 62.837 63.100 -0.049 0.000 0.795 258 P CB 0.379 32.054 31.700 -0.042 0.000 1.101 259 E N 0.267 120.438 120.200 -0.048 0.000 2.458 259 E HA 0.053 4.735 4.350 0.553 0.000 0.264 259 E C -0.248 176.308 176.600 -0.073 0.000 1.097 259 E CA -0.184 56.188 56.400 -0.046 0.000 0.973 259 E CB -0.033 29.657 29.700 -0.016 0.000 0.963 259 E HN 0.288 nan 8.360 nan 0.000 0.451 260 I N 2.353 122.868 120.570 -0.090 0.000 2.441 260 I HA -0.021 4.481 4.170 0.553 0.000 0.287 260 I C 1.072 177.127 176.117 -0.103 0.000 1.049 260 I CA -0.080 61.123 61.300 -0.162 0.000 1.381 260 I CB 1.259 39.092 38.000 -0.279 0.000 1.409 260 I HN 0.640 nan 8.210 nan 0.000 0.523 261 T N 4.930 119.420 114.554 -0.106 0.000 2.925 261 T HA 0.141 4.822 4.350 0.553 0.000 0.245 261 T C 0.369 175.018 174.700 -0.084 0.000 1.025 261 T CA 0.747 62.809 62.100 -0.064 0.000 1.149 261 T CB 0.221 69.069 68.868 -0.034 0.000 0.866 261 T HN 0.477 nan 8.240 nan 0.000 0.437 262 K N -0.086 120.234 120.400 -0.133 0.000 2.551 262 K HA 0.481 5.132 4.320 0.553 0.000 0.269 262 K C -1.912 174.589 176.600 -0.165 0.000 0.949 262 K CA -0.622 55.591 56.287 -0.123 0.000 0.849 262 K CB 2.039 34.416 32.500 -0.205 0.000 1.411 262 K HN -0.006 nan 8.250 nan 0.000 0.432 263 F N 1.279 121.193 119.950 -0.060 0.000 2.427 263 F HA 0.153 5.012 4.527 0.553 0.000 0.346 263 F C 0.411 176.222 175.800 0.018 0.000 1.120 263 F CA -0.469 57.470 58.000 -0.101 0.000 1.033 263 F CB 1.187 40.044 39.000 -0.239 0.000 1.126 263 F HN 0.362 nan 8.300 nan 0.000 0.462 264 D N 6.324 126.885 120.400 0.267 0.000 2.422 264 D HA 0.177 5.149 4.640 0.553 0.000 0.227 264 D C -1.877 174.604 176.300 0.303 0.000 1.190 264 D CA -1.917 52.227 54.000 0.240 0.000 0.905 264 D CB 1.437 42.405 40.800 0.280 0.000 1.034 264 D HN 0.212 nan 8.370 nan 0.000 0.507 265 P HA -0.175 nan 4.420 nan 0.000 0.216 265 P C 1.510 178.899 177.300 0.148 0.000 1.153 265 P CA 1.684 64.919 63.100 0.225 0.000 0.858 265 P CB 0.128 31.910 31.700 0.137 0.000 0.789 266 T N -3.087 111.538 114.554 0.118 0.000 2.639 266 T HA -0.154 4.528 4.350 0.553 0.000 0.261 266 T C 1.839 176.595 174.700 0.093 0.000 1.053 266 T CA 2.382 64.532 62.100 0.083 0.000 1.158 266 T CB -1.934 66.974 68.868 0.066 0.000 0.863 266 T HN 0.188 nan 8.240 nan 0.000 0.413 267 T N -1.029 113.596 114.554 0.119 0.000 3.113 267 T HA 0.218 4.900 4.350 0.553 0.000 0.256 267 T C 0.974 175.759 174.700 0.142 0.000 1.131 267 T CA -0.073 62.093 62.100 0.110 0.000 1.074 267 T CB -0.521 68.409 68.868 0.103 0.000 0.944 267 T HN 0.518 nan 8.240 nan 0.000 0.516 268 R N 0.908 121.543 120.500 0.225 0.000 3.770 268 R HA -0.120 4.552 4.340 0.553 0.000 0.305 268 R C -0.829 175.666 176.300 0.326 0.000 1.184 268 R CA 0.799 57.119 56.100 0.366 0.000 0.823 268 R CB -2.290 28.133 30.300 0.205 0.000 1.285 268 R HN 0.682 nan 8.270 nan 0.000 0.499 269 E N 0.413 120.741 120.200 0.213 0.000 2.250 269 E HA 0.537 5.218 4.350 0.553 0.000 0.269 269 E C 0.170 176.777 176.600 0.011 0.000 1.018 269 E CA -0.633 55.800 56.400 0.055 0.000 0.873 269 E CB 1.185 30.873 29.700 -0.019 0.000 1.134 269 E HN 0.129 nan 8.360 nan 0.000 0.403 270 I N 2.472 122.931 120.570 -0.184 0.000 2.418 270 I HA 0.232 4.734 4.170 0.553 0.000 0.287 270 I C -1.137 174.804 176.117 -0.294 0.000 1.008 270 I CA -0.826 60.276 61.300 -0.330 0.000 1.104 270 I CB 0.713 38.424 38.000 -0.480 0.000 1.264 270 I HN 0.385 nan 8.210 nan 0.000 0.438 271 Y N 6.285 126.387 120.300 -0.330 0.000 2.313 271 Y HA 0.541 5.423 4.550 0.552 0.000 0.332 271 Y C 0.024 175.781 175.900 -0.238 0.000 1.071 271 Y CA -0.508 57.456 58.100 -0.227 0.000 1.169 271 Y CB 1.047 39.410 38.460 -0.162 0.000 1.192 271 Y HN 0.322 nan 8.280 nan 0.000 0.487 272 L N 3.019 124.199 121.223 -0.073 0.000 2.334 272 L HA 0.460 5.131 4.340 0.553 0.000 0.273 272 L C 0.007 176.854 176.870 -0.038 0.000 1.013 272 L CA -1.336 53.452 54.840 -0.087 0.000 0.816 272 L CB 1.546 43.534 42.059 -0.119 0.000 1.278 272 L HN 0.484 nan 8.230 nan 0.000 0.431 273 K N 1.319 121.697 120.400 -0.038 0.000 2.453 273 K HA 0.223 4.875 4.320 0.553 0.000 0.280 273 K C 0.798 177.384 176.600 -0.023 0.000 1.045 273 K CA 1.160 57.434 56.287 -0.022 0.000 1.059 273 K CB 0.105 32.592 32.500 -0.023 0.000 0.901 273 K HN 0.859 nan 8.250 nan 0.000 0.475 274 G N 2.357 111.149 108.800 -0.013 0.000 2.205 274 G HA2 -0.132 4.160 3.960 0.553 0.000 0.180 274 G HA3 -0.132 4.160 3.960 0.553 0.000 0.180 274 G C 0.700 175.591 174.900 -0.015 0.000 1.004 274 G CA -0.078 45.013 45.100 -0.016 0.000 0.670 274 G HN 1.333 nan 8.290 nan 0.000 0.496 275 G N -0.328 108.469 108.800 -0.006 0.000 2.258 275 G HA2 -0.096 4.195 3.960 0.553 0.000 0.233 275 G HA3 -0.096 4.195 3.960 0.553 0.000 0.233 275 G C 0.506 175.376 174.900 -0.051 0.000 1.006 275 G CA 0.932 46.030 45.100 -0.005 0.000 0.620 275 G HN 1.658 nan 8.290 nan 0.000 0.511 276 K N 1.049 121.407 120.400 -0.070 0.000 2.484 276 K HA 0.487 5.138 4.320 0.553 0.000 0.280 276 K C -0.116 176.367 176.600 -0.194 0.000 1.013 276 K CA 0.530 56.750 56.287 -0.113 0.000 1.029 276 K CB 1.035 33.480 32.500 -0.091 0.000 0.902 276 K HN 0.986 nan 8.250 nan 0.000 0.481 277 V N 6.860 126.614 119.914 -0.266 0.000 2.577 277 V HA 0.466 4.917 4.120 0.553 0.000 0.303 277 V C -1.225 174.658 176.094 -0.351 0.000 1.042 277 V CA -0.862 61.183 62.300 -0.424 0.000 0.872 277 V CB 1.219 32.638 31.823 -0.673 0.000 0.998 277 V HN 0.734 nan 8.190 nan 0.000 0.423 278 L N 6.515 127.517 121.223 -0.369 0.000 2.325 278 L HA 0.812 5.484 4.340 0.553 0.000 0.279 278 L C 0.198 176.910 176.870 -0.263 0.000 1.054 278 L CA -0.142 54.481 54.840 -0.362 0.000 0.804 278 L CB 1.994 43.762 42.059 -0.484 0.000 1.200 278 L HN 0.868 nan 8.230 nan 0.000 0.436 279 S N 0.697 116.280 115.700 -0.196 0.000 2.595 279 S HA 0.502 5.303 4.470 0.553 0.000 0.281 279 S C -0.292 174.279 174.600 -0.048 0.000 1.117 279 S CA -0.860 57.285 58.200 -0.092 0.000 0.873 279 S CB 1.905 65.061 63.200 -0.073 0.000 1.108 279 S HN 0.708 nan 8.310 nan 0.000 0.477 280 N N -0.062 118.645 118.700 0.013 0.000 2.780 280 N HA -0.104 4.968 4.740 0.553 0.000 0.248 280 N C -1.007 174.534 175.510 0.051 0.000 1.102 280 N CA 0.505 53.576 53.050 0.036 0.000 0.697 280 N CB -1.149 37.355 38.487 0.027 0.000 1.028 280 N HN 0.660 nan 8.380 nan 0.000 0.554 281 I N 1.434 122.045 120.570 0.068 0.000 2.337 281 I HA 0.083 4.584 4.170 0.553 0.000 0.291 281 I C 1.581 177.782 176.117 0.139 0.000 1.046 281 I CA -0.126 61.227 61.300 0.088 0.000 1.324 281 I CB 0.826 38.871 38.000 0.074 0.000 1.409 281 I HN 0.029 nan 8.210 nan 0.000 0.494 282 D N 6.000 126.475 120.400 0.124 0.000 2.162 282 D HA -0.005 4.967 4.640 0.553 0.000 0.203 282 D C 0.568 176.959 176.300 0.153 0.000 0.967 282 D CA 1.039 55.114 54.000 0.126 0.000 0.840 282 D CB 0.630 41.504 40.800 0.125 0.000 0.972 282 D HN 0.414 nan 8.370 nan 0.000 0.482 283 R N 0.331 120.927 120.500 0.160 0.000 2.621 283 R HA 0.502 5.174 4.340 0.553 0.000 0.284 283 R C -1.075 175.293 176.300 0.114 0.000 0.998 283 R CA -0.649 55.550 56.100 0.164 0.000 0.895 283 R CB 2.706 33.126 30.300 0.200 0.000 1.195 283 R HN -0.216 nan 8.270 nan 0.000 0.450 284 V N 4.848 124.844 119.914 0.137 0.000 2.376 284 V HA 0.474 4.926 4.120 0.553 0.000 0.287 284 V C -0.035 176.082 176.094 0.038 0.000 1.015 284 V CA -0.602 61.742 62.300 0.073 0.000 0.834 284 V CB 1.660 33.594 31.823 0.184 0.000 1.001 284 V HN 0.559 nan 8.190 nan 0.000 0.428 285 I N 5.212 125.731 120.570 -0.086 0.000 2.354 285 I HA 0.388 4.890 4.170 0.553 0.000 0.286 285 I C -0.802 175.239 176.117 -0.127 0.000 1.007 285 I CA -0.654 60.606 61.300 -0.066 0.000 1.167 285 I CB 1.066 38.958 38.000 -0.179 0.000 1.320 285 I HN 0.459 nan 8.210 nan 0.000 0.458 286 Y N 4.805 125.097 120.300 -0.012 0.000 2.436 286 Y HA 0.103 4.983 4.550 0.551 0.000 0.336 286 Y C 0.651 176.481 175.900 -0.117 0.000 1.049 286 Y CA 0.069 58.166 58.100 -0.005 0.000 1.294 286 Y CB 0.808 39.320 38.460 0.087 0.000 1.179 286 Y HN 0.581 nan 8.280 nan 0.000 0.520 287 C N 2.509 121.792 119.300 -0.028 0.000 2.641 287 C HA 0.117 4.909 4.460 0.553 0.000 0.294 287 C C 1.298 176.302 174.990 0.023 0.000 1.496 287 C CA -0.381 58.571 59.018 -0.110 0.000 1.672 287 C CB -1.702 25.950 27.740 -0.148 0.000 2.763 287 C HN 0.941 nan 8.230 nan 0.000 0.545 288 T N -1.849 112.795 114.554 0.151 0.000 3.206 288 T HA 0.464 5.145 4.350 0.553 0.000 0.253 288 T C 1.153 176.050 174.700 0.328 0.000 1.042 288 T CA 0.632 62.889 62.100 0.261 0.000 0.931 288 T CB 0.118 69.172 68.868 0.311 0.000 1.029 288 T HN 0.978 nan 8.240 nan 0.000 0.564 289 G N 1.186 110.120 108.800 0.223 0.000 2.598 289 G HA2 -0.111 4.180 3.960 0.553 0.000 0.244 289 G HA3 -0.111 4.180 3.960 0.553 0.000 0.244 289 G C -0.831 174.168 174.900 0.165 0.000 1.302 289 G CA -0.235 45.046 45.100 0.302 0.000 0.903 289 G HN 0.462 nan 8.290 nan 0.000 0.575 290 Y N -1.553 118.970 120.300 0.372 0.000 2.790 290 Y HA 0.819 5.700 4.550 0.551 0.000 0.323 290 Y C 0.724 176.730 175.900 0.177 0.000 1.230 290 Y CA -1.123 57.152 58.100 0.290 0.000 1.121 290 Y CB 1.005 39.628 38.460 0.272 0.000 1.328 290 Y HN 0.594 nan 8.280 nan 0.000 0.514 291 L N 0.248 121.647 121.223 0.293 0.000 2.333 291 L HA 0.472 5.143 4.340 0.553 0.000 0.269 291 L C -1.236 175.700 176.870 0.109 0.000 1.010 291 L CA -1.100 53.844 54.840 0.175 0.000 0.818 291 L CB 1.470 43.622 42.059 0.154 0.000 1.306 291 L HN 0.496 nan 8.230 nan 0.000 0.430 292 Y N 0.554 120.887 120.300 0.055 0.000 2.326 292 Y HA 0.305 5.189 4.550 0.556 0.000 0.333 292 Y C 0.634 176.541 175.900 0.012 0.000 1.240 292 Y CA 0.543 58.658 58.100 0.024 0.000 1.365 292 Y CB 1.470 39.910 38.460 -0.034 0.000 1.289 292 Y HN 0.436 nan 8.280 nan 0.000 0.548 293 S N 0.811 116.596 115.700 0.142 0.000 2.540 293 S HA 0.684 5.485 4.470 0.553 0.000 0.275 293 S C -1.690 172.933 174.600 0.038 0.000 1.123 293 S CA -0.670 57.563 58.200 0.056 0.000 0.907 293 S CB 1.016 64.219 63.200 0.005 0.000 1.081 293 S HN 0.337 nan 8.310 nan 0.000 0.476 294 V N 6.175 126.076 119.914 -0.022 0.000 2.462 294 V HA 0.358 4.809 4.120 0.553 0.000 0.257 294 V C -2.155 173.772 176.094 -0.278 0.000 0.944 294 V CA -1.105 61.173 62.300 -0.036 0.000 0.903 294 V CB 1.269 33.187 31.823 0.159 0.000 1.128 294 V HN 0.771 nan 8.190 nan 0.000 0.486 295 P HA 0.119 nan 4.420 nan 0.000 0.246 295 P C -0.554 176.291 177.300 -0.758 0.000 1.675 295 P CA 0.345 63.102 63.100 -0.570 0.000 0.908 295 P CB -0.670 30.747 31.700 -0.471 0.000 1.890 296 F N 0.233 120.195 119.950 0.019 0.000 2.532 296 F HA 0.348 5.206 4.527 0.551 0.000 0.365 296 F C -1.427 174.389 175.800 0.027 0.000 1.112 296 F CA -2.680 55.327 58.000 0.012 0.000 1.082 296 F CB 1.662 40.655 39.000 -0.012 0.000 1.319 296 F HN -0.137 nan 8.300 nan 0.000 0.457 297 P HA -0.288 nan 4.420 nan 0.000 0.226 297 P C 1.416 178.784 177.300 0.113 0.000 1.154 297 P CA 1.884 65.045 63.100 0.103 0.000 0.901 297 P CB 0.205 31.957 31.700 0.088 0.000 0.788 298 S N -1.994 113.791 115.700 0.142 0.000 2.481 298 S HA 0.031 4.833 4.470 0.553 0.000 0.231 298 S C 1.684 176.372 174.600 0.148 0.000 0.996 298 S CA 0.735 59.014 58.200 0.133 0.000 0.942 298 S CB -0.538 62.745 63.200 0.138 0.000 0.768 298 S HN 0.132 nan 8.310 nan 0.000 0.520 299 L N 0.271 121.595 121.223 0.168 0.000 2.286 299 L HA 0.239 4.911 4.340 0.553 0.000 0.203 299 L C 2.624 179.565 176.870 0.119 0.000 1.068 299 L CA 0.702 55.630 54.840 0.148 0.000 0.811 299 L CB -0.549 41.613 42.059 0.172 0.000 0.989 299 L HN 0.254 nan 8.230 nan 0.000 0.467 300 A N 1.435 124.320 122.820 0.108 0.000 2.019 300 A HA -0.214 4.438 4.320 0.553 0.000 0.219 300 A C 2.280 179.900 177.584 0.060 0.000 1.164 300 A CA 1.841 53.918 52.037 0.067 0.000 0.644 300 A CB -0.410 18.613 19.000 0.038 0.000 0.805 300 A HN 0.511 nan 8.150 nan 0.000 0.449 301 K N -0.113 120.330 120.400 0.071 0.000 2.217 301 K HA 0.073 4.725 4.320 0.553 0.000 0.202 301 K C 0.203 176.845 176.600 0.069 0.000 1.051 301 K CA 0.238 56.563 56.287 0.062 0.000 0.952 301 K CB -0.612 31.926 32.500 0.063 0.000 0.736 301 K HN 0.388 nan 8.250 nan 0.000 0.453 302 L N 2.384 123.661 121.223 0.089 0.000 2.584 302 L HA 0.007 4.679 4.340 0.553 0.000 0.272 302 L C 0.843 177.765 176.870 0.087 0.000 1.195 302 L CA 0.388 55.292 54.840 0.107 0.000 0.920 302 L CB 0.356 42.506 42.059 0.152 0.000 1.173 302 L HN 0.287 nan 8.230 nan 0.000 0.489 303 K N 0.775 121.221 120.400 0.076 0.000 2.529 303 K HA 0.079 4.731 4.320 0.553 0.000 0.215 303 K C 0.618 177.250 176.600 0.053 0.000 1.286 303 K CA -0.072 56.247 56.287 0.053 0.000 0.997 303 K CB 0.949 33.471 32.500 0.036 0.000 1.063 303 K HN 0.708 nan 8.250 nan 0.000 0.590 304 S N 1.608 117.350 115.700 0.071 0.000 2.572 304 S HA 0.103 4.905 4.470 0.553 0.000 0.279 304 S C -1.969 172.679 174.600 0.079 0.000 1.341 304 S CA -0.923 57.318 58.200 0.067 0.000 1.043 304 S CB 0.962 64.206 63.200 0.073 0.000 0.887 304 S HN -0.185 nan 8.310 nan 0.000 0.516 305 P HA -0.165 nan 4.420 nan 0.000 0.216 305 P C 1.304 178.692 177.300 0.146 0.000 1.150 305 P CA 1.377 64.523 63.100 0.078 0.000 0.843 305 P CB 0.001 31.738 31.700 0.062 0.000 0.787 306 E N -1.259 119.015 120.200 0.123 0.000 2.474 306 E HA -0.005 4.677 4.350 0.553 0.000 0.194 306 E C 1.093 177.769 176.600 0.126 0.000 1.041 306 E CA 1.242 57.714 56.400 0.120 0.000 0.874 306 E CB -0.952 28.793 29.700 0.075 0.000 0.914 306 E HN 0.317 nan 8.360 nan 0.000 0.498 307 T N -1.558 113.104 114.554 0.179 0.000 3.058 307 T HA 0.137 4.819 4.350 0.553 0.000 0.278 307 T C 0.570 175.486 174.700 0.360 0.000 0.974 307 T CA -0.582 61.688 62.100 0.284 0.000 0.893 307 T CB -0.041 68.978 68.868 0.252 0.000 1.138 307 T HN 0.169 nan 8.240 nan 0.000 0.529 308 K N 1.081 121.634 120.400 0.255 0.000 2.237 308 K HA 0.374 5.026 4.320 0.553 0.000 0.270 308 K C 0.216 176.948 176.600 0.220 0.000 1.015 308 K CA -0.856 55.545 56.287 0.191 0.000 0.949 308 K CB 0.962 33.515 32.500 0.088 0.000 0.976 308 K HN -0.112 nan 8.250 nan 0.000 0.472 309 L N 1.299 122.596 121.223 0.123 0.000 2.433 309 L HA 0.316 4.988 4.340 0.553 0.000 0.200 309 L C 0.615 177.441 176.870 -0.074 0.000 1.059 309 L CA 0.442 55.312 54.840 0.050 0.000 0.835 309 L CB -0.267 41.821 42.059 0.048 0.000 1.076 309 L HN 0.755 nan 8.230 nan 0.000 0.481 310 I N 0.400 120.939 120.570 -0.052 0.000 2.646 310 I HA 0.223 4.724 4.170 0.553 0.000 0.299 310 I C 0.274 176.341 176.117 -0.083 0.000 1.036 310 I CA -0.188 61.053 61.300 -0.100 0.000 1.074 310 I CB 2.167 40.144 38.000 -0.038 0.000 1.258 310 I HN 0.230 nan 8.210 nan 0.000 0.430 311 D N 2.971 123.302 120.400 -0.115 0.000 3.045 311 D HA -0.005 4.966 4.640 0.553 0.000 0.196 311 D C 0.343 176.617 176.300 -0.043 0.000 1.520 311 D CA 0.120 54.075 54.000 -0.074 0.000 1.466 311 D CB 0.329 41.071 40.800 -0.097 0.000 1.152 311 D HN 0.491 nan 8.370 nan 0.000 0.254 312 D N 0.083 120.456 120.400 -0.045 0.000 2.369 312 D HA 0.164 5.136 4.640 0.553 0.000 0.211 312 D C 1.517 177.817 176.300 -0.000 0.000 1.077 312 D CA 0.646 54.639 54.000 -0.010 0.000 0.842 312 D CB 0.509 41.307 40.800 -0.003 0.000 0.947 312 D HN 0.582 nan 8.370 nan 0.000 0.509 313 G N 0.939 109.733 108.800 -0.011 0.000 2.148 313 G HA2 -0.376 3.915 3.960 0.553 0.000 0.254 313 G HA3 -0.376 3.915 3.960 0.553 0.000 0.254 313 G C 1.124 176.095 174.900 0.119 0.000 0.981 313 G CA 0.955 46.089 45.100 0.055 0.000 0.670 313 G HN 0.620 nan 8.290 nan 0.000 0.528 314 S N -0.090 115.650 115.700 0.066 0.000 2.436 314 S HA 0.268 5.069 4.470 0.553 0.000 0.228 314 S C 0.927 175.604 174.600 0.127 0.000 1.014 314 S CA 1.495 59.770 58.200 0.125 0.000 0.950 314 S CB -0.186 63.081 63.200 0.113 0.000 0.784 314 S HN 1.808 nan 8.310 nan 0.000 0.504 315 H N -1.866 117.027 119.070 -0.295 0.000 2.887 315 H HA 0.556 5.443 4.556 0.552 0.000 0.290 315 H C -2.027 173.000 175.328 -0.501 0.000 1.429 315 H CA -0.976 54.623 56.048 -0.749 0.000 1.137 315 H CB 0.818 30.072 29.762 -0.846 0.000 1.824 315 H HN -0.010 nan 8.280 nan 0.000 0.520 316 V N 1.900 121.502 119.914 -0.519 0.000 2.370 316 V HA 0.213 4.664 4.120 0.553 0.000 0.283 316 V C 0.085 175.892 176.094 -0.478 0.000 1.023 316 V CA -0.347 61.683 62.300 -0.451 0.000 0.857 316 V CB 0.541 32.099 31.823 -0.442 0.000 0.985 316 V HN 0.767 nan 8.190 nan 0.000 0.443 317 H N 4.682 123.427 119.070 -0.541 0.000 2.509 317 H HA 0.380 5.267 4.556 0.552 0.000 0.359 317 H C 1.000 176.349 175.328 0.035 0.000 1.253 317 H CA 0.273 56.152 56.048 -0.281 0.000 1.373 317 H CB 0.626 30.279 29.762 -0.181 0.000 1.555 317 H HN 0.702 nan 8.280 nan 0.000 0.586 318 N N 0.045 118.641 118.700 -0.174 0.000 2.725 318 N HA -0.167 4.904 4.740 0.553 0.000 0.249 318 N C -1.117 174.543 175.510 0.250 0.000 1.103 318 N CA 1.080 54.185 53.050 0.093 0.000 0.707 318 N CB -1.523 37.095 38.487 0.218 0.000 1.043 318 N HN 0.328 nan 8.380 nan 0.000 0.553 319 V N -1.316 118.764 119.914 0.277 0.000 2.304 319 V HA 0.362 4.814 4.120 0.553 0.000 0.278 319 V C 0.202 176.494 176.094 0.330 0.000 1.018 319 V CA -1.225 61.270 62.300 0.324 0.000 0.814 319 V CB 1.035 32.978 31.823 0.201 0.000 1.021 319 V HN 0.187 nan 8.190 nan 0.000 0.440 320 Y N 5.973 126.384 120.300 0.185 0.000 2.729 320 Y HA 0.198 5.080 4.550 0.553 0.000 0.331 320 Y C 1.183 176.891 175.900 -0.319 0.000 1.208 320 Y CA 0.547 58.590 58.100 -0.095 0.000 1.521 320 Y CB 0.308 38.795 38.460 0.045 0.000 1.233 320 Y HN 0.927 nan 8.280 nan 0.000 0.539 321 Q N 5.456 124.127 119.800 -1.881 0.000 2.481 321 Q HA -0.319 4.353 4.340 0.553 0.000 0.258 321 Q C 0.190 176.033 176.000 -0.262 0.000 0.961 321 Q CA 1.475 56.576 55.803 -1.170 0.000 1.121 321 Q CB -2.142 26.190 28.738 -0.678 0.000 1.503 321 Q HN 1.154 nan 8.270 nan 0.000 0.544 322 H N -3.426 115.647 119.070 0.006 0.000 3.080 322 H HA -0.221 4.667 4.556 0.553 0.000 0.254 322 H C 1.066 176.442 175.328 0.081 0.000 1.179 322 H CA 1.545 57.711 56.048 0.197 0.000 1.144 322 H CB -1.582 28.283 29.762 0.173 0.000 1.261 322 H HN 0.488 nan 8.280 nan 0.000 0.333 323 I N -1.355 119.274 120.570 0.098 0.000 3.674 323 I HA 0.080 4.581 4.170 0.553 0.000 0.248 323 I C 0.377 176.418 176.117 -0.126 0.000 1.134 323 I CA 0.111 61.341 61.300 -0.116 0.000 1.519 323 I CB 0.229 37.945 38.000 -0.473 0.000 1.598 323 I HN -0.143 nan 8.210 nan 0.000 0.442 324 F N 1.393 121.482 119.950 0.232 0.000 2.424 324 F HA 0.210 5.070 4.527 0.555 0.000 0.356 324 F C -0.039 175.991 175.800 0.383 0.000 1.110 324 F CA -0.628 57.552 58.000 0.300 0.000 1.161 324 F CB -0.110 39.045 39.000 0.258 0.000 1.115 324 F HN -0.002 nan 8.300 nan 0.000 0.507 325 Y N 4.985 125.553 120.300 0.446 0.000 2.754 325 Y HA 0.057 4.939 4.550 0.553 0.000 0.349 325 Y C 1.189 177.291 175.900 0.337 0.000 1.179 325 Y CA -0.656 57.671 58.100 0.379 0.000 1.538 325 Y CB -0.048 38.648 38.460 0.394 0.000 1.200 325 Y HN 0.653 nan 8.280 nan 0.000 0.522 326 I N 7.561 128.153 120.570 0.038 0.000 2.145 326 I HA -0.312 4.190 4.170 0.553 0.000 0.244 326 I C -0.553 175.458 176.117 -0.176 0.000 1.075 326 I CA 1.353 62.632 61.300 -0.036 0.000 1.332 326 I CB -1.440 36.562 38.000 0.005 0.000 1.033 326 I HN 0.515 nan 8.210 nan 0.000 0.410 327 P HA -0.130 nan 4.420 nan 0.000 0.218 327 P C 0.193 177.457 177.300 -0.060 0.000 1.149 327 P CA 1.534 64.453 63.100 -0.302 0.000 0.817 327 P CB 0.052 31.481 31.700 -0.452 0.000 0.785 328 D N -2.164 118.278 120.400 0.070 0.000 2.337 328 D HA 0.091 5.063 4.640 0.553 0.000 0.238 328 D C -2.218 174.372 176.300 0.484 0.000 1.331 328 D CA -2.013 52.186 54.000 0.331 0.000 0.967 328 D CB 0.656 41.743 40.800 0.478 0.000 1.382 328 D HN -0.046 nan 8.370 nan 0.000 0.549 329 P HA -0.102 nan 4.420 nan 0.000 0.234 329 P C 0.958 178.653 177.300 0.659 0.000 1.162 329 P CA 0.744 64.159 63.100 0.524 0.000 0.759 329 P CB -0.316 31.595 31.700 0.351 0.000 0.813 330 T N -3.722 111.140 114.554 0.514 0.000 3.148 330 T HA 0.149 4.831 4.350 0.553 0.000 0.253 330 T C 0.491 175.357 174.700 0.277 0.000 1.134 330 T CA -0.231 62.074 62.100 0.342 0.000 1.051 330 T CB -0.395 68.656 68.868 0.304 0.000 0.959 330 T HN -0.051 nan 8.240 nan 0.000 0.525 331 L N 1.636 123.080 121.223 0.369 0.000 2.325 331 L HA 0.833 5.505 4.340 0.553 0.000 0.281 331 L C -0.614 176.378 176.870 0.204 0.000 1.004 331 L CA -1.036 53.789 54.840 -0.025 0.000 0.823 331 L CB 1.210 43.179 42.059 -0.150 0.000 1.236 331 L HN 0.257 nan 8.230 nan 0.000 0.415 332 A N 3.991 126.805 122.820 -0.010 0.000 2.532 332 A HA 0.881 5.533 4.320 0.553 0.000 0.290 332 A C -1.703 175.684 177.584 -0.327 0.000 1.143 332 A CA -0.467 51.517 52.037 -0.087 0.000 0.728 332 A CB 1.101 19.864 19.000 -0.394 0.000 1.317 332 A HN 0.530 nan 8.150 nan 0.000 0.414 333 F N -0.213 119.620 119.950 -0.194 0.000 2.565 333 F HA 0.615 5.472 4.527 0.551 0.000 0.313 333 F C -0.364 175.350 175.800 -0.143 0.000 1.091 333 F CA -0.725 57.201 58.000 -0.125 0.000 0.915 333 F CB 2.740 41.709 39.000 -0.052 0.000 1.208 333 F HN 0.309 nan 8.300 nan 0.000 0.453 334 V N 1.664 121.618 119.914 0.068 0.000 2.525 334 V HA 0.705 5.157 4.120 0.553 0.000 0.299 334 V C 0.207 176.359 176.094 0.096 0.000 1.034 334 V CA -0.387 61.937 62.300 0.040 0.000 0.863 334 V CB 1.205 33.011 31.823 -0.028 0.000 0.999 334 V HN 1.032 nan 8.190 nan 0.000 0.423 335 G N 3.600 112.470 108.800 0.116 0.000 2.175 335 G HA2 -0.169 4.123 3.960 0.553 0.000 0.182 335 G HA3 -0.169 4.123 3.960 0.553 0.000 0.182 335 G C 0.442 175.451 174.900 0.181 0.000 1.003 335 G CA 0.118 45.308 45.100 0.150 0.000 0.666 335 G HN 0.607 nan 8.290 nan 0.000 0.506 336 L N 0.738 121.997 121.223 0.061 0.000 2.313 336 L HA 0.359 5.030 4.340 0.553 0.000 0.214 336 L C 2.170 178.920 176.870 -0.200 0.000 1.119 336 L CA 0.644 55.405 54.840 -0.131 0.000 0.809 336 L CB -0.371 41.384 42.059 -0.506 0.000 0.933 336 L HN 0.513 nan 8.230 nan 0.000 0.449 337 A N 0.852 123.623 122.820 -0.081 0.000 2.587 337 A HA 0.163 4.814 4.320 0.553 0.000 0.235 337 A C -0.416 177.186 177.584 0.030 0.000 1.044 337 A CA 0.175 52.164 52.037 -0.080 0.000 0.754 337 A CB 0.020 18.991 19.000 -0.050 0.000 0.968 337 A HN 0.138 nan 8.150 nan 0.000 0.509 338 L N 1.608 122.830 121.223 -0.001 0.000 2.342 338 L HA 0.535 5.207 4.340 0.553 0.000 0.271 338 L C 0.492 177.373 176.870 0.018 0.000 1.008 338 L CA 0.044 54.868 54.840 -0.026 0.000 0.818 338 L CB 0.701 42.668 42.059 -0.153 0.000 1.296 338 L HN 0.963 nan 8.230 nan 0.000 0.427 339 H N 0.907 120.128 119.070 0.252 0.000 2.826 339 H HA -0.089 4.798 4.556 0.552 0.000 0.306 339 H C -0.419 175.055 175.328 0.244 0.000 1.235 339 H CA 0.639 56.839 56.048 0.253 0.000 1.150 339 H CB -1.424 28.462 29.762 0.207 0.000 1.409 339 H HN 0.404 nan 8.280 nan 0.000 0.420 340 V N -4.258 115.843 119.914 0.311 0.000 3.164 340 V HA 0.719 5.170 4.120 0.553 0.000 0.313 340 V C 0.431 176.670 176.094 0.243 0.000 1.188 340 V CA -1.053 61.405 62.300 0.263 0.000 1.058 340 V CB 2.292 34.223 31.823 0.180 0.000 1.110 340 V HN -0.031 nan 8.190 nan 0.000 0.453 341 V N 2.248 122.308 119.914 0.244 0.000 2.320 341 V HA 0.277 4.728 4.120 0.553 0.000 0.265 341 V C -1.370 174.819 176.094 0.158 0.000 1.048 341 V CA -1.038 61.371 62.300 0.181 0.000 0.865 341 V CB 0.322 32.318 31.823 0.287 0.000 1.043 341 V HN 0.861 nan 8.190 nan 0.000 0.474 342 P HA -0.210 nan 4.420 nan 0.000 0.214 342 P C 1.559 179.075 177.300 0.360 0.000 1.164 342 P CA 1.800 65.057 63.100 0.262 0.000 0.942 342 P CB -0.023 31.866 31.700 0.315 0.000 0.791 343 F N -1.364 118.566 119.950 -0.033 0.000 2.043 343 F HA -0.114 4.739 4.527 0.544 0.000 0.297 343 F C -0.260 175.527 175.800 -0.022 0.000 1.121 343 F CA 1.397 59.281 58.000 -0.193 0.000 1.199 343 F CB -3.079 35.516 39.000 -0.674 0.000 0.968 343 F HN 0.106 nan 8.300 nan 0.000 0.478 344 P HA -0.096 nan 4.420 nan 0.000 0.215 344 P C 1.704 179.058 177.300 0.089 0.000 1.153 344 P CA 2.287 65.476 63.100 0.148 0.000 0.853 344 P CB -0.273 31.513 31.700 0.145 0.000 0.788 345 T N -1.060 113.543 114.554 0.082 0.000 2.746 345 T HA -0.100 4.582 4.350 0.553 0.000 0.267 345 T C 1.993 176.789 174.700 0.159 0.000 1.039 345 T CA 1.689 63.840 62.100 0.085 0.000 1.142 345 T CB -0.953 67.978 68.868 0.107 0.000 0.866 345 T HN 0.072 nan 8.240 nan 0.000 0.444 346 S N 0.958 116.778 115.700 0.199 0.000 2.402 346 S HA -0.118 4.684 4.470 0.553 0.000 0.229 346 S C 2.146 176.871 174.600 0.208 0.000 1.021 346 S CA 0.956 59.276 58.200 0.199 0.000 0.974 346 S CB -0.278 63.053 63.200 0.219 0.000 0.800 346 S HN 0.556 nan 8.310 nan 0.000 0.484 347 Q N 1.001 120.963 119.800 0.269 0.000 2.079 347 Q HA -0.061 4.611 4.340 0.553 0.000 0.200 347 Q C 2.173 178.323 176.000 0.250 0.000 0.974 347 Q CA 1.312 57.304 55.803 0.315 0.000 0.840 347 Q CB -0.335 28.634 28.738 0.386 0.000 0.898 347 Q HN 0.538 nan 8.270 nan 0.000 0.430 348 A N 0.633 123.546 122.820 0.155 0.000 1.902 348 A HA -0.248 4.404 4.320 0.553 0.000 0.217 348 A C 1.946 179.596 177.584 0.109 0.000 1.181 348 A CA 1.697 53.784 52.037 0.083 0.000 0.623 348 A CB -0.531 18.439 19.000 -0.051 0.000 0.818 348 A HN 0.563 nan 8.150 nan 0.000 0.443 349 Q N -0.702 119.176 119.800 0.131 0.000 2.123 349 Q HA -0.018 4.653 4.340 0.553 0.000 0.199 349 Q C 2.428 178.484 176.000 0.092 0.000 0.966 349 Q CA 1.140 57.030 55.803 0.145 0.000 0.845 349 Q CB -0.365 28.455 28.738 0.137 0.000 0.907 349 Q HN 0.671 nan 8.270 nan 0.000 0.439 350 A N 1.482 124.342 122.820 0.067 0.000 1.877 350 A HA -0.124 4.528 4.320 0.553 0.000 0.216 350 A C 2.359 179.931 177.584 -0.021 0.000 1.186 350 A CA 1.609 53.624 52.037 -0.037 0.000 0.620 350 A CB -0.844 18.133 19.000 -0.038 0.000 0.822 350 A HN 0.385 nan 8.150 nan 0.000 0.443 351 A N -1.231 121.681 122.820 0.154 0.000 1.908 351 A HA -0.077 4.575 4.320 0.553 0.000 0.218 351 A C 2.050 179.771 177.584 0.228 0.000 1.181 351 A CA 1.792 53.970 52.037 0.235 0.000 0.627 351 A CB -0.688 18.553 19.000 0.402 0.000 0.818 351 A HN 0.694 nan 8.150 nan 0.000 0.445 352 F N 0.169 120.166 119.950 0.078 0.000 2.128 352 F HA -0.052 4.806 4.527 0.552 0.000 0.295 352 F C 1.792 177.657 175.800 0.108 0.000 1.100 352 F CA 1.313 59.386 58.000 0.123 0.000 1.260 352 F CB -0.538 38.560 39.000 0.163 0.000 1.009 352 F HN 0.194 nan 8.300 nan 0.000 0.476 353 L N 0.953 122.117 121.223 -0.098 0.000 2.079 353 L HA -0.051 4.620 4.340 0.553 0.000 0.210 353 L C 2.320 178.982 176.870 -0.346 0.000 1.081 353 L CA 2.151 56.739 54.840 -0.421 0.000 0.752 353 L CB -1.432 40.255 42.059 -0.619 0.000 0.896 353 L HN 0.160 nan 8.230 nan 0.000 0.433 354 A N -0.395 122.342 122.820 -0.138 0.000 1.898 354 A HA -0.169 4.482 4.320 0.553 0.000 0.216 354 A C 2.404 180.088 177.584 0.166 0.000 1.181 354 A CA 1.598 53.663 52.037 0.047 0.000 0.620 354 A CB -0.474 18.523 19.000 -0.006 0.000 0.819 354 A HN 0.507 nan 8.150 nan 0.000 0.442 355 R N -0.783 119.769 120.500 0.086 0.000 2.148 355 R HA 0.003 4.674 4.340 0.553 0.000 0.223 355 R C 1.823 178.155 176.300 0.054 0.000 1.088 355 R CA 1.133 57.288 56.100 0.091 0.000 0.985 355 R CB -0.282 30.087 30.300 0.115 0.000 0.880 355 R HN 0.388 nan 8.270 nan 0.000 0.451 356 V N -0.809 119.074 119.914 -0.051 0.000 2.488 356 V HA -0.149 4.303 4.120 0.553 0.000 0.246 356 V C 1.562 177.782 176.094 0.211 0.000 1.046 356 V CA 1.092 63.343 62.300 -0.083 0.000 1.053 356 V CB -0.319 31.269 31.823 -0.392 0.000 0.679 356 V HN 0.409 nan 8.190 nan 0.000 0.458 357 W N 0.728 122.089 121.300 0.103 0.000 2.584 357 W HA -0.007 4.984 4.660 0.552 0.000 0.264 357 W C 2.774 179.507 176.519 0.357 0.000 1.264 357 W CA 1.138 58.602 57.345 0.197 0.000 1.306 357 W CB -0.859 28.669 29.460 0.113 0.000 1.110 357 W HN 0.472 nan 8.180 nan 0.000 0.606 358 S N -1.300 114.706 115.700 0.511 0.000 2.478 358 S HA 0.290 5.092 4.470 0.553 0.000 0.222 358 S C 1.766 176.409 174.600 0.071 0.000 1.008 358 S CA 0.897 59.188 58.200 0.153 0.000 0.928 358 S CB 0.092 63.256 63.200 -0.061 0.000 0.781 358 S HN 0.353 nan 8.310 nan 0.000 0.518 359 G N 1.502 110.367 108.800 0.107 0.000 2.179 359 G HA2 -0.237 4.055 3.960 0.553 0.000 0.220 359 G HA3 -0.237 4.055 3.960 0.553 0.000 0.220 359 G C 0.828 175.740 174.900 0.020 0.000 0.990 359 G CA 0.110 45.240 45.100 0.049 0.000 0.646 359 G HN 0.495 nan 8.290 nan 0.000 0.517 360 R N -0.584 119.931 120.500 0.025 0.000 2.316 360 R HA 0.397 5.069 4.340 0.553 0.000 0.202 360 R C 0.776 177.088 176.300 0.020 0.000 1.029 360 R CA 0.695 56.806 56.100 0.018 0.000 1.018 360 R CB 0.085 30.400 30.300 0.026 0.000 0.888 360 R HN 0.426 nan 8.270 nan 0.000 0.471 361 L N 0.328 121.557 121.223 0.010 0.000 2.424 361 L HA 0.448 5.120 4.340 0.553 0.000 0.258 361 L C -0.831 176.004 176.870 -0.059 0.000 0.995 361 L CA -1.165 53.670 54.840 -0.008 0.000 0.821 361 L CB 2.207 44.288 42.059 0.037 0.000 1.383 361 L HN -0.180 nan 8.230 nan 0.000 0.410 362 K N 2.718 123.066 120.400 -0.087 0.000 2.316 362 K HA 0.619 5.271 4.320 0.553 0.000 0.251 362 K C -0.869 175.623 176.600 -0.179 0.000 0.934 362 K CA -0.676 55.539 56.287 -0.120 0.000 0.802 362 K CB 2.589 35.034 32.500 -0.092 0.000 1.171 362 K HN 0.440 nan 8.250 nan 0.000 0.426 363 L N 3.794 124.883 121.223 -0.224 0.000 2.395 363 L HA 0.309 4.980 4.340 0.553 0.000 0.269 363 L C -1.382 175.343 176.870 -0.242 0.000 1.133 363 L CA -1.619 53.057 54.840 -0.274 0.000 0.812 363 L CB 0.429 42.261 42.059 -0.378 0.000 1.125 363 L HN 0.419 nan 8.230 nan 0.000 0.452 364 P HA 0.083 nan 4.420 nan 0.000 0.274 364 P C -0.586 176.577 177.300 -0.228 0.000 1.260 364 P CA -0.531 62.435 63.100 -0.224 0.000 0.793 364 P CB 0.445 32.021 31.700 -0.207 0.000 1.048 365 S N -0.603 115.003 115.700 -0.157 0.000 2.559 365 S HA -0.052 4.750 4.470 0.553 0.000 0.282 365 S C 1.282 175.792 174.600 -0.150 0.000 1.336 365 S CA -0.128 57.997 58.200 -0.126 0.000 1.037 365 S CB 0.373 63.525 63.200 -0.079 0.000 0.853 365 S HN 0.595 nan 8.310 nan 0.000 0.523 366 K N 1.360 121.693 120.400 -0.112 0.000 2.103 366 K HA -0.228 4.424 4.320 0.553 0.000 0.207 366 K C 2.202 178.760 176.600 -0.070 0.000 1.048 366 K CA 1.851 58.079 56.287 -0.098 0.000 0.930 366 K CB -0.278 32.186 32.500 -0.060 0.000 0.716 366 K HN 0.922 nan 8.250 nan 0.000 0.444 367 E N 0.075 120.245 120.200 -0.050 0.000 2.107 367 E HA -0.219 4.462 4.350 0.553 0.000 0.191 367 E C 1.877 178.470 176.600 -0.011 0.000 0.982 367 E CA 1.152 57.539 56.400 -0.021 0.000 0.809 367 E CB -0.105 29.586 29.700 -0.015 0.000 0.756 367 E HN 0.410 nan 8.360 nan 0.000 0.459 368 E N 0.629 120.807 120.200 -0.038 0.000 2.106 368 E HA -0.203 4.479 4.350 0.553 0.000 0.192 368 E C 2.250 178.856 176.600 0.010 0.000 0.984 368 E CA 1.134 57.529 56.400 -0.010 0.000 0.806 368 E CB 0.092 29.769 29.700 -0.039 0.000 0.750 368 E HN 0.393 nan 8.360 nan 0.000 0.458 369 Q N 0.090 119.805 119.800 -0.143 0.000 2.084 369 Q HA -0.152 4.520 4.340 0.553 0.000 0.202 369 Q C 2.356 178.468 176.000 0.188 0.000 0.978 369 Q CA 1.202 56.882 55.803 -0.205 0.000 0.844 369 Q CB -0.054 28.417 28.738 -0.446 0.000 0.898 369 Q HN 0.353 nan 8.270 nan 0.000 0.426 370 L N 0.553 121.837 121.223 0.102 0.000 2.191 370 L HA -0.180 4.492 4.340 0.553 0.000 0.212 370 L C 2.457 179.411 176.870 0.140 0.000 1.103 370 L CA 1.006 55.924 54.840 0.131 0.000 0.769 370 L CB -0.254 41.846 42.059 0.068 0.000 0.908 370 L HN 0.159 nan 8.230 nan 0.000 0.438 371 K N -0.487 119.993 120.400 0.133 0.000 2.116 371 K HA -0.222 4.430 4.320 0.553 0.000 0.203 371 K C 2.069 178.751 176.600 0.137 0.000 1.052 371 K CA 1.106 57.455 56.287 0.103 0.000 0.952 371 K CB -0.213 32.337 32.500 0.083 0.000 0.729 371 K HN 0.262 nan 8.250 nan 0.000 0.446 372 W N 2.294 123.655 121.300 0.103 0.000 2.321 372 W HA -0.266 4.726 4.660 0.552 0.000 0.306 372 W C 2.115 178.677 176.519 0.072 0.000 1.217 372 W CA 2.085 59.517 57.345 0.146 0.000 1.257 372 W CB -0.189 29.478 29.460 0.344 0.000 1.145 372 W HN 0.204 nan 8.180 nan 0.000 0.509 373 Q N 0.036 119.894 119.800 0.096 0.000 2.046 373 Q HA -0.222 4.450 4.340 0.553 0.000 0.200 373 Q C 1.945 177.828 176.000 -0.194 0.000 0.975 373 Q CA 2.026 57.729 55.803 -0.166 0.000 0.836 373 Q CB -0.465 28.363 28.738 0.151 0.000 0.896 373 Q HN 0.168 nan 8.270 nan 0.000 0.428 374 D N 0.613 120.984 120.400 -0.047 0.000 2.116 374 D HA -0.210 4.762 4.640 0.553 0.000 0.193 374 D C 1.712 177.980 176.300 -0.054 0.000 0.998 374 D CA 1.590 55.579 54.000 -0.019 0.000 0.836 374 D CB -0.143 40.654 40.800 -0.004 0.000 0.951 374 D HN 0.436 nan 8.370 nan 0.000 0.449 375 E N 0.097 120.227 120.200 -0.116 0.000 2.077 375 E HA -0.126 4.556 4.350 0.553 0.000 0.193 375 E C 1.169 177.676 176.600 -0.155 0.000 0.989 375 E CA -0.013 56.330 56.400 -0.094 0.000 0.800 375 E CB -0.031 29.596 29.700 -0.120 0.000 0.746 375 E HN 0.114 nan 8.360 nan 0.000 0.452 379 S N 1.572 117.163 115.700 -0.183 0.000 2.515 379 S HA 0.031 4.833 4.470 0.553 0.000 0.231 379 S C 1.641 176.096 174.600 -0.241 0.000 0.987 379 S CA 1.141 59.181 58.200 -0.267 0.000 0.936 379 S CB -0.555 62.557 63.200 -0.146 0.000 0.766 379 S HN 0.497 nan 8.310 nan 0.000 0.528 380 L N 0.811 121.910 121.223 -0.207 0.000 2.418 380 L HA 0.147 4.819 4.340 0.553 0.000 0.218 380 L C 0.836 177.614 176.870 -0.154 0.000 1.125 380 L CA 0.191 54.935 54.840 -0.160 0.000 0.835 380 L CB -0.709 41.269 42.059 -0.136 0.000 0.953 380 L HN 0.248 nan 8.230 nan 0.000 0.454 381 S N 0.536 116.114 115.700 -0.202 0.000 3.549 381 S HA -0.227 4.575 4.470 0.553 0.000 0.366 381 S C 1.274 175.812 174.600 -0.102 0.000 1.012 381 S CA 0.668 58.760 58.200 -0.181 0.000 1.141 381 S CB -1.560 61.526 63.200 -0.190 0.000 0.910 381 S HN 0.852 nan 8.310 nan 0.000 0.471 382 G N -0.429 108.325 108.800 -0.077 0.000 2.199 382 G HA2 -0.094 4.198 3.960 0.553 0.000 0.254 382 G HA3 -0.094 4.198 3.960 0.553 0.000 0.254 382 G C 0.193 175.064 174.900 -0.049 0.000 0.982 382 G CA 0.189 45.260 45.100 -0.049 0.000 0.632 382 G HN 1.961 nan 8.290 nan 0.000 0.529 383 A N 0.743 123.526 122.820 -0.060 0.000 3.078 383 A HA 0.588 5.239 4.320 0.553 0.000 0.279 383 A C 1.374 178.918 177.584 -0.067 0.000 1.594 383 A CA 0.459 52.467 52.037 -0.049 0.000 1.301 383 A CB -0.285 18.691 19.000 -0.041 0.000 1.162 383 A HN 0.276 nan 8.150 nan 0.000 0.585 384 N N 1.640 120.289 118.700 -0.085 0.000 2.443 384 N HA -0.110 4.962 4.740 0.553 0.000 0.184 384 N C 0.850 176.254 175.510 -0.175 0.000 1.037 384 N CA 0.756 53.694 53.050 -0.185 0.000 0.896 384 N CB -0.164 38.209 38.487 -0.190 0.000 0.959 384 N HN 0.875 nan 8.380 nan 0.000 0.442 388 H N 0.583 119.760 119.070 0.179 0.000 2.526 388 H HA 0.307 5.196 4.556 0.554 0.000 0.274 388 H C 0.451 175.651 175.328 -0.213 0.000 0.999 388 H CA 0.781 56.764 56.048 -0.108 0.000 1.157 388 H CB 0.452 30.144 29.762 -0.117 0.000 1.407 388 H HN 0.020 nan 8.280 nan 0.000 0.568 389 S N 1.139 116.839 115.700 -0.000 0.000 2.505 389 S HA 0.215 5.017 4.470 0.553 0.000 0.276 389 S C 0.631 175.245 174.600 0.022 0.000 1.274 389 S CA -0.536 57.697 58.200 0.055 0.000 1.053 389 S CB 0.079 63.397 63.200 0.197 0.000 0.919 389 S HN 0.357 nan 8.310 nan 0.000 0.490 390 L N 3.894 125.147 121.223 0.050 0.000 3.186 390 L HA 0.341 5.013 4.340 0.553 0.000 0.292 390 L C 0.116 177.068 176.870 0.137 0.000 1.303 390 L CA -0.568 54.287 54.840 0.024 0.000 0.940 390 L CB 0.359 42.362 42.059 -0.095 0.000 1.358 390 L HN 0.546 nan 8.230 nan 0.000 0.581 391 D N 0.778 121.292 120.400 0.190 0.000 2.478 391 D HA -0.144 4.828 4.640 0.553 0.000 0.234 391 D C -0.096 176.323 176.300 0.199 0.000 1.154 391 D CA 0.374 54.505 54.000 0.218 0.000 0.874 391 D CB 0.603 41.480 40.800 0.128 0.000 1.198 391 D HN 0.093 nan 8.370 nan 0.000 0.455 392 Y N 4.215 124.608 120.300 0.155 0.000 2.805 392 Y HA 0.038 4.919 4.550 0.553 0.000 0.337 392 Y C -1.115 174.842 175.900 0.094 0.000 1.252 392 Y CA -0.991 57.194 58.100 0.142 0.000 1.515 392 Y CB 0.697 39.247 38.460 0.150 0.000 1.305 392 Y HN 0.336 nan 8.280 nan 0.000 0.600 393 P HA 0.006 nan 4.420 nan 0.000 0.249 393 P C 0.345 177.478 177.300 -0.277 0.000 1.229 393 P CA 0.729 63.214 63.100 -1.025 0.000 0.788 393 P CB 0.289 31.399 31.700 -0.984 0.000 1.072 394 K N 1.148 121.486 120.400 -0.103 0.000 2.074 394 K HA -0.176 4.475 4.320 0.553 0.000 0.209 394 K C 1.843 178.480 176.600 0.062 0.000 1.048 394 K CA 1.992 58.274 56.287 -0.007 0.000 0.926 394 K CB -0.410 32.094 32.500 0.007 0.000 0.713 394 K HN 0.309 nan 8.250 nan 0.000 0.444 395 D N 0.860 121.331 120.400 0.118 0.000 2.117 395 D HA -0.142 4.829 4.640 0.553 0.000 0.198 395 D C 1.808 178.166 176.300 0.096 0.000 0.982 395 D CA 1.481 55.563 54.000 0.137 0.000 0.828 395 D CB -0.345 40.576 40.800 0.202 0.000 0.967 395 D HN 0.138 nan 8.370 nan 0.000 0.464 396 A N 0.679 123.649 122.820 0.250 0.000 1.858 396 A HA -0.141 4.511 4.320 0.553 0.000 0.216 396 A C 2.459 180.048 177.584 0.009 0.000 1.190 396 A CA 2.487 54.678 52.037 0.258 0.000 0.617 396 A CB -1.220 18.122 19.000 0.570 0.000 0.827 396 A HN 0.320 nan 8.150 nan 0.000 0.443 397 T N -1.444 113.115 114.554 0.009 0.000 2.720 397 T HA -0.198 4.483 4.350 0.553 0.000 0.268 397 T C 1.785 176.440 174.700 -0.074 0.000 1.037 397 T CA 1.803 63.877 62.100 -0.043 0.000 1.144 397 T CB -0.466 68.385 68.868 -0.027 0.000 0.864 397 T HN 0.540 nan 8.240 nan 0.000 0.444 398 Y N 2.411 122.620 120.300 -0.151 0.000 2.097 398 Y HA -0.197 4.684 4.550 0.552 0.000 0.282 398 Y C 2.145 177.888 175.900 -0.261 0.000 1.152 398 Y CA 1.524 59.510 58.100 -0.189 0.000 1.136 398 Y CB -0.638 37.757 38.460 -0.109 0.000 0.975 398 Y HN 0.323 nan 8.280 nan 0.000 0.498 399 I N -0.532 119.867 120.570 -0.284 0.000 2.394 399 I HA -0.188 4.314 4.170 0.553 0.000 0.251 399 I C 1.669 177.582 176.117 -0.340 0.000 1.136 399 I CA 1.820 62.880 61.300 -0.401 0.000 1.425 399 I CB -0.784 36.928 38.000 -0.479 0.000 1.079 399 I HN 0.068 nan 8.210 nan 0.000 0.425 400 N N 1.492 119.997 118.700 -0.325 0.000 2.270 400 N HA -0.151 4.920 4.740 0.553 0.000 0.181 400 N C 1.753 177.167 175.510 -0.159 0.000 1.016 400 N CA 1.339 54.252 53.050 -0.228 0.000 0.870 400 N CB -0.346 37.943 38.487 -0.329 0.000 0.979 400 N HN 0.586 nan 8.380 nan 0.000 0.431 401 K N 0.498 120.677 120.400 -0.369 0.000 2.025 401 K HA -0.047 4.605 4.320 0.553 0.000 0.207 401 K C 1.613 177.672 176.600 -0.902 0.000 1.049 401 K CA 0.821 56.724 56.287 -0.639 0.000 0.933 401 K CB -0.061 31.980 32.500 -0.766 0.000 0.714 401 K HN -0.072 nan 8.250 nan 0.000 0.438 402 L N 1.314 122.037 121.223 -0.834 0.000 2.083 402 L HA -0.187 4.484 4.340 0.553 0.000 0.209 402 L C 2.586 179.321 176.870 -0.226 0.000 1.083 402 L CA 1.688 56.121 54.840 -0.677 0.000 0.752 402 L CB -0.954 40.730 42.059 -0.625 0.000 0.899 402 L HN 0.435 nan 8.230 nan 0.000 0.433 403 H N -0.007 118.944 119.070 -0.199 0.000 2.293 403 H HA -0.159 4.728 4.556 0.552 0.000 0.300 403 H C 1.468 176.813 175.328 0.028 0.000 1.082 403 H CA 2.000 58.043 56.048 -0.009 0.000 1.308 403 H CB 0.109 29.943 29.762 0.120 0.000 1.375 403 H HN 0.299 nan 8.280 nan 0.000 0.495 404 D N -0.020 120.512 120.400 0.219 0.000 2.178 404 D HA -0.157 4.815 4.640 0.553 0.000 0.201 404 D C 2.219 178.627 176.300 0.180 0.000 0.980 404 D CA 0.577 54.684 54.000 0.179 0.000 0.842 404 D CB -0.544 40.352 40.800 0.160 0.000 0.948 404 D HN 0.453 nan 8.370 nan 0.000 0.472 405 W N 0.924 122.193 121.300 -0.051 0.000 2.379 405 W HA -0.087 4.904 4.660 0.553 0.000 0.307 405 W C 2.557 179.082 176.519 0.010 0.000 1.200 405 W CA -0.310 57.006 57.345 -0.047 0.000 1.297 405 W CB -1.415 27.941 29.460 -0.174 0.000 1.140 405 W HN 0.064 nan 8.180 nan 0.000 0.507 406 C N 0.423 119.870 119.300 0.245 0.000 2.413 406 C HA -0.177 4.615 4.460 0.553 0.000 0.277 406 C C 2.598 177.628 174.990 0.066 0.000 1.265 406 C CA 0.778 59.901 59.018 0.175 0.000 1.752 406 C CB -0.918 26.895 27.740 0.121 0.000 1.998 406 C HN 0.204 nan 8.230 nan 0.000 0.489 407 K N 0.404 120.790 120.400 -0.023 0.000 2.211 407 K HA -0.119 4.532 4.320 0.553 0.000 0.204 407 K C 1.881 178.496 176.600 0.025 0.000 1.047 407 K CA 1.158 57.421 56.287 -0.041 0.000 0.935 407 K CB -0.386 32.072 32.500 -0.070 0.000 0.728 407 K HN 0.551 nan 8.250 nan 0.000 0.452 408 Q N -0.076 119.765 119.800 0.068 0.000 2.482 408 Q HA 0.106 4.777 4.340 0.553 0.000 0.209 408 Q C 0.354 176.385 176.000 0.051 0.000 0.961 408 Q CA 0.018 55.858 55.803 0.062 0.000 0.945 408 Q CB -0.111 28.672 28.738 0.074 0.000 1.012 408 Q HN 0.175 nan 8.270 nan 0.000 0.515 409 A N 1.615 124.473 122.820 0.063 0.000 2.483 409 A HA 0.331 4.983 4.320 0.553 0.000 0.238 409 A C 0.467 178.070 177.584 0.032 0.000 1.070 409 A CA 0.467 52.537 52.037 0.055 0.000 0.770 409 A CB 0.157 19.201 19.000 0.073 0.000 1.008 409 A HN 0.266 nan 8.150 nan 0.000 0.497 410 T N 0.289 114.856 114.554 0.021 0.000 2.923 410 T HA 0.744 5.426 4.350 0.553 0.000 0.311 410 T C -3.012 171.690 174.700 0.003 0.000 1.183 410 T CA -1.406 60.700 62.100 0.011 0.000 1.020 410 T CB 1.934 70.806 68.868 0.007 0.000 1.165 410 T HN 0.541 nan 8.240 nan 0.000 0.482 411 P HA 0.346 nan 4.420 nan 0.000 0.274 411 P C -0.304 176.998 177.300 0.004 0.000 1.256 411 P CA -0.450 62.650 63.100 -0.001 0.000 0.795 411 P CB 0.610 32.306 31.700 -0.006 0.000 1.038 412 V N 1.590 121.508 119.914 0.006 0.000 2.637 412 V HA 0.063 4.515 4.120 0.553 0.000 0.296 412 V C 0.880 176.979 176.094 0.007 0.000 1.046 412 V CA -0.009 62.297 62.300 0.010 0.000 1.066 412 V CB 0.078 31.906 31.823 0.009 0.000 0.968 412 V HN 0.310 nan 8.190 nan 0.000 0.483 413 L N 3.357 124.587 121.223 0.013 0.000 2.360 413 L HA 0.399 5.070 4.340 0.553 0.000 0.271 413 L C 1.530 178.408 176.870 0.013 0.000 1.057 413 L CA -0.291 54.555 54.840 0.011 0.000 0.803 413 L CB 1.104 43.173 42.059 0.017 0.000 1.207 413 L HN 0.702 nan 8.230 nan 0.000 0.445 414 E N 0.697 120.903 120.200 0.010 0.000 2.153 414 E HA -0.127 4.554 4.350 0.553 0.000 0.194 414 E C -0.138 176.471 176.600 0.015 0.000 0.988 414 E CA 1.048 57.453 56.400 0.010 0.000 0.811 414 E CB 0.481 30.185 29.700 0.006 0.000 0.746 414 E HN 0.422 nan 8.360 nan 0.000 0.466 415 E N 1.508 121.721 120.200 0.022 0.000 2.207 415 E HA 0.164 4.846 4.350 0.553 0.000 0.250 415 E C -1.251 175.380 176.600 0.051 0.000 0.890 415 E CA -0.247 56.172 56.400 0.030 0.000 0.749 415 E CB 1.425 31.143 29.700 0.031 0.000 1.193 415 E HN 0.115 nan 8.360 nan 0.000 0.423 416 E N 2.137 122.366 120.200 0.047 0.000 2.089 416 E HA 0.119 4.801 4.350 0.553 0.000 0.284 416 E C -0.152 176.504 176.600 0.094 0.000 1.023 416 E CA -0.694 55.750 56.400 0.073 0.000 0.819 416 E CB 0.679 30.406 29.700 0.044 0.000 1.076 416 E HN 0.336 nan 8.360 nan 0.000 0.396 417 F N 6.744 126.703 119.950 0.016 0.000 2.571 417 F HA 0.043 4.901 4.527 0.551 0.000 0.390 417 F C -1.626 174.196 175.800 0.035 0.000 1.043 417 F CA -1.365 56.648 58.000 0.021 0.000 1.164 417 F CB 0.426 39.439 39.000 0.021 0.000 1.049 417 F HN 0.221 nan 8.300 nan 0.000 0.552 418 P HA 0.057 nan 4.420 nan 0.000 0.271 418 P C -1.170 176.034 177.300 -0.159 0.000 1.218 418 P CA -0.297 62.660 63.100 -0.238 0.000 0.780 418 P CB 1.124 32.698 31.700 -0.210 0.000 0.901 419 S N 3.766 119.486 115.700 0.034 0.000 2.433 419 S HA 0.405 5.207 4.470 0.553 0.000 0.310 419 S C -2.052 172.687 174.600 0.232 0.000 1.097 419 S CA -1.155 57.128 58.200 0.138 0.000 1.103 419 S CB 0.748 64.012 63.200 0.106 0.000 0.992 419 S HN 0.450 nan 8.310 nan 0.000 0.469 420 P HA 0.137 nan 4.420 nan 0.000 0.270 420 P C -1.258 176.134 177.300 0.153 0.000 1.223 420 P CA -0.183 63.000 63.100 0.137 0.000 0.785 420 P CB 0.406 32.139 31.700 0.055 0.000 0.923 421 Y N 0.403 120.700 120.300 -0.006 0.000 2.441 421 Y HA 0.421 5.303 4.550 0.553 0.000 0.334 421 Y C -1.606 174.385 175.900 0.152 0.000 1.061 421 Y CA -0.789 57.237 58.100 -0.123 0.000 1.032 421 Y CB 1.263 39.486 38.460 -0.395 0.000 1.266 421 Y HN 0.292 nan 8.280 nan 0.000 0.441 422 W N 5.951 126.896 121.300 -0.592 0.000 2.283 422 W HA 0.596 5.586 4.660 0.550 0.000 0.317 422 W C 0.395 176.677 176.519 -0.396 0.000 1.042 422 W CA -1.197 55.938 57.345 -0.349 0.000 1.348 422 W CB 1.206 30.531 29.460 -0.226 0.000 1.216 422 W HN 0.792 nan 8.180 nan 0.000 0.404 423 G N 1.227 110.076 108.800 0.082 0.000 2.535 423 G HA2 0.051 4.343 3.960 0.553 0.000 0.282 423 G HA3 0.051 4.343 3.960 0.553 0.000 0.282 423 G C 0.713 175.638 174.900 0.042 0.000 1.350 423 G CA -0.285 44.886 45.100 0.120 0.000 1.039 423 G HN 0.495 nan 8.290 nan 0.000 0.509 424 E N -0.744 119.487 120.200 0.051 0.000 2.097 424 E HA -0.208 4.474 4.350 0.553 0.000 0.196 424 E C 2.223 178.805 176.600 -0.031 0.000 1.000 424 E CA 1.686 58.099 56.400 0.021 0.000 0.804 424 E CB -0.033 29.684 29.700 0.028 0.000 0.740 424 E HN 0.511 nan 8.360 nan 0.000 0.454 425 K N 0.128 120.503 120.400 -0.043 0.000 2.025 425 K HA -0.202 4.449 4.320 0.553 0.000 0.207 425 K C 1.991 178.483 176.600 -0.180 0.000 1.049 425 K CA 1.724 57.957 56.287 -0.091 0.000 0.933 425 K CB 0.065 32.525 32.500 -0.068 0.000 0.714 425 K HN -0.018 nan 8.250 nan 0.000 0.438 426 E N 0.378 120.449 120.200 -0.216 0.000 2.077 426 E HA -0.142 4.539 4.350 0.553 0.000 0.193 426 E C 2.041 178.297 176.600 -0.574 0.000 0.989 426 E CA 1.302 57.425 56.400 -0.462 0.000 0.800 426 E CB -0.017 29.352 29.700 -0.552 0.000 0.746 426 E HN 0.240 nan 8.360 nan 0.000 0.452 427 R N 0.034 120.345 120.500 -0.316 0.000 2.081 427 R HA -0.092 4.580 4.340 0.553 0.000 0.235 427 R C 2.547 178.618 176.300 -0.382 0.000 1.131 427 R CA 1.381 57.331 56.100 -0.250 0.000 0.960 427 R CB -0.537 29.801 30.300 0.063 0.000 0.856 427 R HN 0.121 nan 8.270 nan 0.000 0.436 428 S N 0.991 116.544 115.700 -0.246 0.000 2.359 428 S HA -0.132 4.669 4.470 0.553 0.000 0.224 428 S C 1.991 176.419 174.600 -0.287 0.000 1.035 428 S CA 1.130 59.201 58.200 -0.215 0.000 1.018 428 S CB -0.155 62.966 63.200 -0.132 0.000 0.876 428 S HN 0.226 nan 8.310 nan 0.000 0.448 429 I N 1.002 121.378 120.570 -0.324 0.000 2.226 429 I HA -0.156 4.345 4.170 0.553 0.000 0.245 429 I C 2.795 178.668 176.117 -0.406 0.000 1.100 429 I CA 1.552 62.653 61.300 -0.333 0.000 1.374 429 I CB -0.338 37.445 38.000 -0.362 0.000 1.057 429 I HN 0.295 nan 8.210 nan 0.000 0.413 430 R N 1.377 121.533 120.500 -0.573 0.000 2.092 430 R HA -0.197 4.475 4.340 0.553 0.000 0.231 430 R C 2.081 178.042 176.300 -0.565 0.000 1.119 430 R CA 1.671 57.416 56.100 -0.590 0.000 0.970 430 R CB -0.428 29.433 30.300 -0.731 0.000 0.864 430 R HN 0.401 nan 8.270 nan 0.000 0.440 431 E N -0.215 119.528 120.200 -0.762 0.000 2.106 431 E HA -0.098 4.584 4.350 0.553 0.000 0.192 431 E C -0.195 176.301 176.600 -0.173 0.000 0.984 431 E CA 0.684 56.739 56.400 -0.575 0.000 0.806 431 E CB 0.109 29.535 29.700 -0.456 0.000 0.750 431 E HN 0.354 nan 8.360 nan 0.000 0.458 435 S N 0.941 116.725 115.700 0.141 0.000 2.388 435 S HA -0.027 4.775 4.470 0.553 0.000 0.223 435 S C 1.535 176.156 174.600 0.034 0.000 1.034 435 S CA 1.107 59.354 58.200 0.079 0.000 0.963 435 S CB -0.149 63.083 63.200 0.053 0.000 0.827 435 S HN 0.118 nan 8.310 nan 0.000 0.481 436 I N 1.593 122.172 120.570 0.016 0.000 2.286 436 I HA -0.184 4.317 4.170 0.553 0.000 0.248 436 I C 2.691 178.810 176.117 0.002 0.000 1.115 436 I CA 1.136 62.457 61.300 0.035 0.000 1.392 436 I CB -0.272 37.755 38.000 0.045 0.000 1.065 436 I HN 0.223 nan 8.210 nan 0.000 0.418 437 R N 1.405 121.797 120.500 -0.179 0.000 2.073 437 R HA -0.103 4.569 4.340 0.553 0.000 0.229 437 R C 2.414 178.606 176.300 -0.180 0.000 1.120 437 R CA 1.379 57.085 56.100 -0.657 0.000 0.967 437 R CB -0.215 29.681 30.300 -0.674 0.000 0.862 437 R HN 0.287 nan 8.270 nan 0.000 0.436 438 A N 1.472 124.292 122.820 0.001 0.000 1.902 438 A HA -0.197 4.455 4.320 0.553 0.000 0.217 438 A C 2.102 179.716 177.584 0.050 0.000 1.181 438 A CA 1.646 53.730 52.037 0.078 0.000 0.623 438 A CB -0.483 18.566 19.000 0.081 0.000 0.818 438 A HN 0.401 nan 8.150 nan 0.000 0.443 439 K N -1.783 118.631 120.400 0.022 0.000 2.155 439 K HA -0.102 4.550 4.320 0.553 0.000 0.203 439 K C 1.755 178.347 176.600 -0.014 0.000 1.052 439 K CA 1.236 57.530 56.287 0.012 0.000 0.948 439 K CB -0.265 32.247 32.500 0.019 0.000 0.728 439 K HN 0.405 nan 8.250 nan 0.000 0.448 440 F N 0.411 120.230 119.950 -0.218 0.000 2.146 440 F HA -0.080 4.777 4.527 0.550 0.000 0.298 440 F C 1.067 176.614 175.800 -0.421 0.000 1.096 440 F CA 1.416 59.201 58.000 -0.358 0.000 1.275 440 F CB 0.003 38.676 39.000 -0.545 0.000 1.008 440 F HN -0.062 nan 8.300 nan 0.000 0.480 441 F N 0.380 120.322 119.950 -0.013 0.000 2.660 441 F HA 0.310 5.168 4.527 0.551 0.000 0.302 441 F C 1.549 177.312 175.800 -0.062 0.000 1.103 441 F CA 0.222 58.187 58.000 -0.059 0.000 1.340 441 F CB -0.351 38.662 39.000 0.022 0.000 1.048 441 F HN 0.051 nan 8.300 nan 0.000 0.551 442 G N 2.686 111.512 108.800 0.043 0.000 2.395 442 G HA2 -0.304 3.988 3.960 0.553 0.000 0.300 442 G HA3 -0.304 3.988 3.960 0.553 0.000 0.300 442 G C 0.214 175.145 174.900 0.052 0.000 0.998 442 G CA 0.867 45.982 45.100 0.025 0.000 1.046 442 G HN 0.582 nan 8.290 nan 0.000 0.513 443 I N -4.814 115.799 120.570 0.071 0.000 4.120 443 I HA 0.987 5.488 4.170 0.553 0.000 0.239 443 I C 0.975 177.110 176.117 0.031 0.000 1.195 443 I CA -0.188 61.144 61.300 0.052 0.000 1.348 443 I CB 0.509 38.550 38.000 0.068 0.000 1.409 443 I HN 1.354 nan 8.210 nan 0.000 0.474 444 E N 0.000 120.210 120.200 0.017 0.000 2.725 444 E HA 0.000 4.682 4.350 0.553 0.000 0.291 444 E CA 0.000 56.402 56.400 0.003 0.000 0.976 444 E CB 0.000 29.711 29.700 0.018 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440