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 1jsr_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.869 176.870 -0.002 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.279 nan 4.420 nan 0.000 0.274 5 P C -0.984 176.314 177.300 -0.003 0.000 1.231 5 P CA -0.411 62.688 63.100 -0.002 0.000 0.790 5 P CB 0.675 32.375 31.700 0.000 0.000 0.951 6 N N 1.810 120.508 118.700 -0.003 0.000 2.462 6 N HA 0.280 5.021 4.740 0.003 0.000 0.242 6 N C -0.414 175.091 175.510 -0.007 0.000 1.010 6 N CA -0.172 52.876 53.050 -0.005 0.000 0.939 6 N CB 0.105 38.590 38.487 -0.004 0.000 1.127 6 N HN 0.269 nan 8.380 nan 0.000 0.509 7 I N 2.330 122.895 120.570 -0.009 0.000 2.404 7 I HA 0.349 4.521 4.170 0.003 0.000 0.293 7 I C -0.100 176.006 176.117 -0.018 0.000 0.992 7 I CA -0.881 60.411 61.300 -0.014 0.000 1.149 7 I CB 1.600 39.591 38.000 -0.015 0.000 1.315 7 I HN 0.070 nan 8.210 nan 0.000 0.446 8 V N 7.160 127.060 119.914 -0.024 0.000 2.439 8 V HA 0.398 4.520 4.120 0.003 0.000 0.282 8 V C 0.354 176.425 176.094 -0.038 0.000 1.039 8 V CA -0.521 61.764 62.300 -0.025 0.000 0.913 8 V CB 1.911 33.720 31.823 -0.024 0.000 0.983 8 V HN 0.413 nan 8.190 nan 0.000 0.460 9 I N 6.070 126.621 120.570 -0.031 0.000 2.307 9 I HA 0.315 4.486 4.170 0.003 0.000 0.287 9 I C -0.296 175.800 176.117 -0.035 0.000 1.054 9 I CA -0.188 61.088 61.300 -0.040 0.000 1.218 9 I CB 0.921 38.904 38.000 -0.027 0.000 1.398 9 I HN 0.363 nan 8.210 nan 0.000 0.475 10 L N 6.433 127.617 121.223 -0.065 0.000 2.268 10 L HA 0.477 4.818 4.340 0.003 0.000 0.289 10 L C 0.530 177.380 176.870 -0.035 0.000 1.064 10 L CA -0.318 54.494 54.840 -0.047 0.000 0.824 10 L CB 1.054 43.044 42.059 -0.115 0.000 1.202 10 L HN 0.631 nan 8.230 nan 0.000 0.433 11 A N 2.125 124.964 122.820 0.031 0.000 2.309 11 A HA 0.517 4.839 4.320 0.003 0.000 0.298 11 A C 0.782 178.436 177.584 0.117 0.000 1.165 11 A CA -0.086 51.980 52.037 0.048 0.000 0.821 11 A CB 0.789 19.813 19.000 0.040 0.000 1.102 11 A HN 0.791 nan 8.150 nan 0.000 0.500 12 T N -0.976 113.637 114.554 0.098 0.000 2.958 12 T HA 0.542 4.894 4.350 0.003 0.000 0.256 12 T C 0.928 175.655 174.700 0.045 0.000 0.983 12 T CA 1.142 63.328 62.100 0.143 0.000 0.924 12 T CB -0.037 68.904 68.868 0.122 0.000 1.136 12 T HN 2.406 nan 8.240 nan 0.000 0.506 13 G N 0.188 109.002 108.800 0.022 0.000 2.225 13 G HA2 0.452 4.414 3.960 0.003 0.000 0.203 13 G HA3 0.452 4.414 3.960 0.003 0.000 0.203 13 G C 0.208 175.118 174.900 0.017 0.000 1.335 13 G CA 0.081 45.186 45.100 0.009 0.000 1.183 13 G HN 1.814 nan 8.290 nan 0.000 0.488 14 G N -2.596 106.218 108.800 0.024 0.000 2.756 14 G HA2 0.245 4.206 3.960 0.003 0.000 0.678 14 G HA3 0.245 4.206 3.960 0.003 0.000 0.678 14 G C 0.846 175.815 174.900 0.115 0.000 1.349 14 G CA 0.677 45.821 45.100 0.074 0.000 0.847 14 G HN 1.830 nan 8.290 nan 0.000 0.548 15 T N 0.266 114.921 114.554 0.167 0.000 2.881 15 T HA -0.091 4.260 4.350 0.003 0.000 0.270 15 T C 2.434 177.130 174.700 -0.006 0.000 1.068 15 T CA 1.585 63.766 62.100 0.135 0.000 1.131 15 T CB -0.162 68.812 68.868 0.176 0.000 0.871 15 T HN 0.622 nan 8.240 nan 0.000 0.479 16 I N 0.610 121.198 120.570 0.030 0.000 2.567 16 I HA -0.080 4.091 4.170 0.003 0.000 0.257 16 I C 1.691 177.805 176.117 -0.005 0.000 1.184 16 I CA 0.815 62.118 61.300 0.005 0.000 1.451 16 I CB -0.093 37.923 38.000 0.027 0.000 1.089 16 I HN 0.172 nan 8.210 nan 0.000 0.441 17 A N 0.159 122.986 122.820 0.011 0.000 2.594 17 A HA 0.527 4.848 4.320 0.003 0.000 0.287 17 A C 0.742 178.336 177.584 0.016 0.000 1.227 17 A CA 0.029 52.072 52.037 0.010 0.000 0.952 17 A CB -0.523 18.490 19.000 0.022 0.000 1.161 17 A HN 0.372 nan 8.150 nan 0.000 0.524 18 G N -0.671 108.125 108.800 -0.007 0.000 2.504 18 G HA2 0.490 4.452 3.960 0.003 0.000 0.288 18 G HA3 0.490 4.452 3.960 0.003 0.000 0.288 18 G C -0.290 174.586 174.900 -0.039 0.000 1.182 18 G CA 0.097 45.204 45.100 0.012 0.000 0.894 18 G HN 0.513 nan 8.290 nan 0.000 0.521 19 S N -1.211 114.507 115.700 0.029 0.000 2.537 19 S HA 0.770 5.242 4.470 0.003 0.000 0.270 19 S C -0.495 174.146 174.600 0.070 0.000 1.142 19 S CA 0.088 58.297 58.200 0.015 0.000 0.870 19 S CB 1.498 64.710 63.200 0.020 0.000 1.112 19 S HN 1.649 nan 8.310 nan 0.000 0.466 20 A N 1.973 124.819 122.820 0.043 0.000 2.527 20 A HA 0.898 5.220 4.320 0.003 0.000 0.293 20 A C 0.814 178.420 177.584 0.037 0.000 1.117 20 A CA -0.115 51.964 52.037 0.070 0.000 0.723 20 A CB 0.787 19.842 19.000 0.092 0.000 1.313 20 A HN 1.522 nan 8.150 nan 0.000 0.411 21 A N -0.109 122.733 122.820 0.037 0.000 2.015 21 A HA 0.335 4.657 4.320 0.003 0.000 0.219 21 A C 1.071 178.666 177.584 0.017 0.000 1.163 21 A CA 2.067 54.118 52.037 0.023 0.000 0.646 21 A CB -0.373 18.640 19.000 0.022 0.000 0.806 21 A HN 0.798 nan 8.150 nan 0.000 0.448 22 T N -2.568 111.998 114.554 0.020 0.000 2.916 22 T HA 0.506 4.858 4.350 0.003 0.000 0.292 22 T C 1.127 175.833 174.700 0.009 0.000 1.064 22 T CA -0.017 62.091 62.100 0.014 0.000 1.011 22 T CB 1.789 70.667 68.868 0.016 0.000 1.152 22 T HN 0.157 nan 8.240 nan 0.000 0.510 23 G N 0.069 108.871 108.800 0.003 0.000 2.813 23 G HA2 -0.017 3.944 3.960 0.003 0.000 0.209 23 G HA3 -0.017 3.944 3.960 0.003 0.000 0.209 23 G C 1.329 176.229 174.900 0.000 0.000 1.150 23 G CA 0.797 45.895 45.100 -0.004 0.000 0.785 23 G HN 0.782 nan 8.290 nan 0.000 0.535 24 T N -2.784 111.775 114.554 0.009 0.000 3.065 24 T HA 0.191 4.542 4.350 0.003 0.000 0.252 24 T C 1.098 175.813 174.700 0.026 0.000 1.099 24 T CA -0.133 61.975 62.100 0.014 0.000 1.063 24 T CB 0.099 68.975 68.868 0.013 0.000 0.948 24 T HN 0.233 nan 8.240 nan 0.000 0.506 25 Q N 2.530 122.351 119.800 0.035 0.000 2.324 25 Q HA 0.211 4.552 4.340 0.003 0.000 0.257 25 Q C 0.483 176.536 176.000 0.089 0.000 1.080 25 Q CA 0.084 55.926 55.803 0.065 0.000 0.907 25 Q CB 0.592 29.375 28.738 0.076 0.000 1.274 25 Q HN 0.556 nan 8.270 nan 0.000 0.434 26 T N -1.020 113.600 114.554 0.109 0.000 3.044 26 T HA 0.128 4.479 4.350 0.003 0.000 0.260 26 T C 0.468 175.356 174.700 0.314 0.000 1.019 26 T CA 0.217 62.395 62.100 0.131 0.000 0.921 26 T CB 0.295 69.206 68.868 0.072 0.000 1.053 26 T HN 0.557 nan 8.240 nan 0.000 0.533 27 T N -2.245 112.470 114.554 0.267 0.000 2.906 27 T HA 0.608 4.959 4.350 0.003 0.000 0.295 27 T C 0.932 175.653 174.700 0.035 0.000 1.061 27 T CA -0.141 62.057 62.100 0.164 0.000 1.000 27 T CB 1.311 70.216 68.868 0.062 0.000 1.103 27 T HN 0.790 nan 8.240 nan 0.000 0.486 28 G N 1.292 109.964 108.800 -0.213 0.000 2.225 28 G HA2 -0.234 3.728 3.960 0.003 0.000 0.267 28 G HA3 -0.234 3.728 3.960 0.003 0.000 0.267 28 G C -0.084 174.706 174.900 -0.184 0.000 1.024 28 G CA 0.774 45.744 45.100 -0.217 0.000 0.784 28 G HN 1.270 nan 8.290 nan 0.000 0.507 29 Y N -1.804 118.499 120.300 0.005 0.000 2.356 29 Y HA 0.819 5.371 4.550 0.003 0.000 0.341 29 Y C 0.620 176.523 175.900 0.005 0.000 1.343 29 Y CA -1.605 56.498 58.100 0.006 0.000 1.570 29 Y CB 0.652 39.117 38.460 0.009 0.000 1.558 29 Y HN -0.069 nan 8.280 nan 0.000 0.557 30 K N 1.154 121.703 120.400 0.248 0.000 2.267 30 K HA 0.577 4.899 4.320 0.003 0.000 0.282 30 K C -0.536 176.204 176.600 0.233 0.000 1.078 30 K CA -0.181 56.194 56.287 0.147 0.000 0.903 30 K CB 0.835 33.390 32.500 0.092 0.000 1.111 30 K HN 0.786 nan 8.250 nan 0.000 0.475 31 A N 1.862 124.789 122.820 0.179 0.000 2.322 31 A HA 0.570 4.892 4.320 0.003 0.000 0.269 31 A C 0.783 178.423 177.584 0.093 0.000 1.094 31 A CA 0.070 52.220 52.037 0.188 0.000 0.807 31 A CB 0.040 19.130 19.000 0.150 0.000 1.047 31 A HN 0.896 nan 8.150 nan 0.000 0.487 32 G N -0.199 108.646 108.800 0.075 0.000 2.350 32 G HA2 0.114 4.075 3.960 0.003 0.000 0.298 32 G HA3 0.114 4.075 3.960 0.003 0.000 0.298 32 G C 0.665 175.585 174.900 0.034 0.000 1.037 32 G CA 0.704 45.828 45.100 0.041 0.000 1.074 32 G HN 1.921 nan 8.290 nan 0.000 0.511 33 A N -0.673 122.170 122.820 0.039 0.000 2.108 33 A HA 0.650 4.972 4.320 0.003 0.000 0.206 33 A C 1.104 178.699 177.584 0.018 0.000 1.212 33 A CA 0.581 52.636 52.037 0.029 0.000 0.843 33 A CB 0.326 19.350 19.000 0.039 0.000 0.902 33 A HN 0.503 nan 8.150 nan 0.000 0.477 34 L N 0.285 121.518 121.223 0.016 0.000 2.343 34 L HA 0.534 4.876 4.340 0.003 0.000 0.275 34 L C 0.888 177.763 176.870 0.009 0.000 1.056 34 L CA 0.076 54.921 54.840 0.008 0.000 0.804 34 L CB 0.553 42.614 42.059 0.003 0.000 1.203 34 L HN 0.244 nan 8.230 nan 0.000 0.440 35 G N 0.478 109.281 108.800 0.006 0.000 2.537 35 G HA2 0.345 4.306 3.960 0.003 0.000 0.273 35 G HA3 0.345 4.306 3.960 0.003 0.000 0.273 35 G C 0.948 175.851 174.900 0.006 0.000 1.189 35 G CA -0.398 44.706 45.100 0.006 0.000 0.881 35 G HN 0.482 nan 8.290 nan 0.000 0.535 36 V N 0.280 120.199 119.914 0.009 0.000 2.332 36 V HA -0.152 3.970 4.120 0.003 0.000 0.248 36 V C 2.236 178.331 176.094 0.002 0.000 1.055 36 V CA 2.722 65.026 62.300 0.007 0.000 1.038 36 V CB -0.440 31.389 31.823 0.011 0.000 0.651 36 V HN 0.715 nan 8.190 nan 0.000 0.450 37 D N -0.693 119.708 120.400 0.002 0.000 2.178 37 D HA -0.136 4.506 4.640 0.003 0.000 0.201 37 D C 2.167 178.466 176.300 -0.002 0.000 0.980 37 D CA 1.842 55.841 54.000 -0.001 0.000 0.842 37 D CB -0.295 40.505 40.800 -0.000 0.000 0.948 37 D HN 0.468 nan 8.370 nan 0.000 0.472 38 T N 1.199 115.752 114.554 -0.001 0.000 2.867 38 T HA -0.028 4.324 4.350 0.003 0.000 0.268 38 T C 2.212 176.909 174.700 -0.005 0.000 1.057 38 T CA 0.389 62.487 62.100 -0.003 0.000 1.136 38 T CB -0.034 68.833 68.868 -0.002 0.000 0.874 38 T HN 0.133 nan 8.240 nan 0.000 0.466 39 L N 0.195 121.416 121.223 -0.004 0.000 2.056 39 L HA 0.009 4.350 4.340 0.003 0.000 0.207 39 L C 2.408 179.274 176.870 -0.007 0.000 1.078 39 L CA 1.184 56.020 54.840 -0.006 0.000 0.749 39 L CB -0.535 41.522 42.059 -0.004 0.000 0.901 39 L HN 0.270 nan 8.230 nan 0.000 0.433 40 I N 0.122 120.688 120.570 -0.006 0.000 2.179 40 I HA -0.279 3.893 4.170 0.003 0.000 0.242 40 I C 2.072 178.185 176.117 -0.007 0.000 1.088 40 I CA 1.193 62.489 61.300 -0.007 0.000 1.357 40 I CB -0.434 37.562 38.000 -0.006 0.000 1.051 40 I HN 0.346 nan 8.210 nan 0.000 0.409 41 N N 1.139 119.835 118.700 -0.006 0.000 2.381 41 N HA -0.074 4.668 4.740 0.003 0.000 0.182 41 N C 1.732 177.238 175.510 -0.006 0.000 1.025 41 N CA 1.271 54.318 53.050 -0.006 0.000 0.888 41 N CB -0.204 38.280 38.487 -0.005 0.000 0.965 41 N HN 0.352 nan 8.380 nan 0.000 0.438 42 A N -0.055 122.761 122.820 -0.007 0.000 2.067 42 A HA 0.051 4.373 4.320 0.003 0.000 0.217 42 A C 1.239 178.818 177.584 -0.009 0.000 1.156 42 A CA 0.563 52.595 52.037 -0.009 0.000 0.683 42 A CB 0.266 19.259 19.000 -0.010 0.000 0.808 42 A HN 0.103 nan 8.150 nan 0.000 0.455 43 V N 1.530 121.438 119.914 -0.009 0.000 2.405 43 V HA 0.247 4.369 4.120 0.003 0.000 0.253 43 V C -2.011 174.078 176.094 -0.009 0.000 0.963 43 V CA -1.262 61.032 62.300 -0.010 0.000 1.003 43 V CB 1.370 33.186 31.823 -0.011 0.000 1.251 43 V HN 0.270 nan 8.190 nan 0.000 0.520 44 P HA -0.166 nan 4.420 nan 0.000 0.223 44 P C 1.024 178.319 177.300 -0.007 0.000 1.144 44 P CA 1.123 64.219 63.100 -0.007 0.000 0.783 44 P CB 0.557 32.253 31.700 -0.006 0.000 0.771 45 E N 0.214 120.409 120.200 -0.008 0.000 2.267 45 E HA -0.132 4.219 4.350 0.003 0.000 0.197 45 E C 2.010 178.605 176.600 -0.009 0.000 0.998 45 E CA 1.164 57.559 56.400 -0.008 0.000 0.830 45 E CB -1.204 28.491 29.700 -0.009 0.000 0.751 45 E HN 0.276 nan 8.360 nan 0.000 0.491 46 V N -0.866 119.042 119.914 -0.009 0.000 2.594 46 V HA -0.240 3.881 4.120 0.003 0.000 0.253 46 V C 1.651 177.740 176.094 -0.009 0.000 1.069 46 V CA 1.587 63.880 62.300 -0.010 0.000 1.082 46 V CB -0.417 31.399 31.823 -0.011 0.000 0.680 46 V HN 0.102 nan 8.190 nan 0.000 0.469 47 K N 1.456 121.851 120.400 -0.008 0.000 2.362 47 K HA -0.104 4.217 4.320 0.003 0.000 0.200 47 K C 1.835 178.431 176.600 -0.007 0.000 1.046 47 K CA 1.583 57.865 56.287 -0.007 0.000 0.952 47 K CB -0.137 32.360 32.500 -0.006 0.000 0.753 47 K HN 0.728 nan 8.250 nan 0.000 0.466 48 K N 0.030 120.425 120.400 -0.007 0.000 2.393 48 K HA 0.068 4.389 4.320 0.003 0.000 0.193 48 K C 1.262 177.858 176.600 -0.008 0.000 1.026 48 K CA 0.642 56.925 56.287 -0.007 0.000 1.064 48 K CB 0.109 32.605 32.500 -0.007 0.000 0.833 48 K HN 0.034 nan 8.250 nan 0.000 0.521 49 L N -0.424 120.794 121.223 -0.008 0.000 2.515 49 L HA 0.455 4.796 4.340 0.003 0.000 0.223 49 L C 0.531 177.397 176.870 -0.007 0.000 1.079 49 L CA -0.023 54.812 54.840 -0.009 0.000 0.857 49 L CB 0.295 42.348 42.059 -0.010 0.000 1.050 49 L HN 0.304 nan 8.230 nan 0.000 0.476 50 A N -0.792 122.024 122.820 -0.007 0.000 2.515 50 A HA 0.461 4.783 4.320 0.003 0.000 0.292 50 A C -1.443 176.137 177.584 -0.006 0.000 1.065 50 A CA -0.702 51.331 52.037 -0.006 0.000 0.641 50 A CB 0.734 19.730 19.000 -0.007 0.000 1.306 50 A HN -0.006 nan 8.150 nan 0.000 0.441 51 N N 0.810 119.507 118.700 -0.006 0.000 2.469 51 N HA 0.412 5.154 4.740 0.003 0.000 0.239 51 N C -0.775 174.731 175.510 -0.006 0.000 1.053 51 N CA 0.039 53.086 53.050 -0.005 0.000 0.937 51 N CB 1.357 39.842 38.487 -0.004 0.000 1.163 51 N HN 0.402 nan 8.380 nan 0.000 0.509 52 V N 2.742 122.652 119.914 -0.007 0.000 2.509 52 V HA 0.298 4.419 4.120 0.003 0.000 0.284 52 V C 0.353 176.443 176.094 -0.007 0.000 1.047 52 V CA -0.411 61.884 62.300 -0.008 0.000 0.952 52 V CB 1.210 33.027 31.823 -0.010 0.000 0.988 52 V HN 0.401 nan 8.190 nan 0.000 0.469 53 K N 2.951 123.346 120.400 -0.007 0.000 2.463 53 K HA 0.592 4.913 4.320 0.003 0.000 0.255 53 K C 0.053 176.651 176.600 -0.005 0.000 0.942 53 K CA -0.378 55.906 56.287 -0.005 0.000 0.814 53 K CB 2.120 34.618 32.500 -0.003 0.000 1.122 53 K HN 0.878 nan 8.250 nan 0.000 0.425 54 G N 1.796 110.595 108.800 -0.002 0.000 2.377 54 G HA2 0.301 4.263 3.960 0.003 0.000 0.299 54 G HA3 0.301 4.263 3.960 0.003 0.000 0.299 54 G C -1.041 173.865 174.900 0.009 0.000 1.150 54 G CA -0.157 44.944 45.100 0.001 0.000 0.847 54 G HN 0.608 nan 8.290 nan 0.000 0.501 55 E N 0.796 121.006 120.200 0.017 0.000 2.260 55 E HA 0.256 4.608 4.350 0.003 0.000 0.266 55 E C -1.021 175.612 176.600 0.056 0.000 0.887 55 E CA -0.713 55.708 56.400 0.034 0.000 0.777 55 E CB 1.690 31.415 29.700 0.042 0.000 1.205 55 E HN 0.316 nan 8.360 nan 0.000 0.414 56 Q N 4.551 124.380 119.800 0.049 0.000 2.423 56 Q HA 0.173 4.514 4.340 0.003 0.000 0.235 56 Q C -0.269 175.779 176.000 0.080 0.000 1.100 56 Q CA -0.002 55.834 55.803 0.056 0.000 0.908 56 Q CB 0.182 28.932 28.738 0.020 0.000 1.312 56 Q HN 0.710 nan 8.270 nan 0.000 0.497 57 F N 2.145 122.084 119.950 -0.018 0.000 2.128 57 F HA 0.047 4.575 4.527 0.003 0.000 0.295 57 F C 0.497 176.288 175.800 -0.016 0.000 1.100 57 F CA 1.150 59.141 58.000 -0.016 0.000 1.260 57 F CB 0.375 39.366 39.000 -0.016 0.000 1.009 57 F HN 0.534 nan 8.300 nan 0.000 0.476 58 S N -1.056 114.690 115.700 0.075 0.000 2.661 58 S HA 0.376 4.848 4.470 0.003 0.000 0.268 58 S C -1.409 173.212 174.600 0.035 0.000 1.162 58 S CA -0.981 57.203 58.200 -0.028 0.000 0.817 58 S CB 1.433 64.630 63.200 -0.006 0.000 1.141 58 S HN 0.134 nan 8.310 nan 0.000 0.477 59 N N 0.842 119.545 118.700 0.005 0.000 2.751 59 N HA 0.414 5.156 4.740 0.003 0.000 0.234 59 N C -1.034 174.475 175.510 -0.001 0.000 1.403 59 N CA -0.133 52.922 53.050 0.009 0.000 0.747 59 N CB 0.929 39.419 38.487 0.005 0.000 1.326 59 N HN 0.910 nan 8.380 nan 0.000 0.532 60 M N -0.364 119.232 119.600 -0.007 0.000 2.691 60 M HA 0.853 5.335 4.480 0.003 0.000 0.293 60 M C -0.903 175.383 176.300 -0.024 0.000 1.259 60 M CA -1.065 54.226 55.300 -0.015 0.000 0.827 60 M CB 1.787 34.376 32.600 -0.019 0.000 1.753 60 M HN 0.051 nan 8.290 nan 0.000 0.465 61 A N 1.299 124.109 122.820 -0.016 0.000 2.366 61 A HA 0.454 4.776 4.320 0.003 0.000 0.272 61 A C 1.024 178.589 177.584 -0.031 0.000 1.135 61 A CA -0.065 51.967 52.037 -0.010 0.000 0.804 61 A CB 0.187 19.182 19.000 -0.008 0.000 1.064 61 A HN 1.082 nan 8.150 nan 0.000 0.499 62 S N 1.573 117.249 115.700 -0.040 0.000 2.465 62 S HA -0.177 4.294 4.470 0.003 0.000 0.241 62 S C 1.308 175.922 174.600 0.023 0.000 1.000 62 S CA 1.298 59.471 58.200 -0.045 0.000 0.964 62 S CB -0.310 62.905 63.200 0.025 0.000 0.763 62 S HN 0.844 nan 8.310 nan 0.000 0.512 63 E N 1.625 121.835 120.200 0.017 0.000 2.338 63 E HA -0.108 4.243 4.350 0.003 0.000 0.197 63 E C 0.728 177.332 176.600 0.006 0.000 1.007 63 E CA 0.735 57.143 56.400 0.014 0.000 0.849 63 E CB -0.533 29.166 29.700 -0.002 0.000 0.774 63 E HN 0.557 nan 8.360 nan 0.000 0.506 64 N N 0.429 119.129 118.700 -0.001 0.000 2.230 64 N HA 0.073 4.814 4.740 0.003 0.000 0.202 64 N C 0.074 175.586 175.510 0.003 0.000 1.119 64 N CA -0.154 52.894 53.050 -0.003 0.000 0.851 64 N CB 0.163 38.645 38.487 -0.009 0.000 0.990 64 N HN 0.181 nan 8.380 nan 0.000 0.497 65 M N 1.839 121.446 119.600 0.011 0.000 2.239 65 M HA 0.054 4.536 4.480 0.003 0.000 0.348 65 M C 0.136 176.451 176.300 0.024 0.000 1.239 65 M CA -0.001 55.316 55.300 0.029 0.000 1.114 65 M CB 0.309 32.950 32.600 0.069 0.000 1.641 65 M HN 0.100 nan 8.290 nan 0.000 0.453 66 T N 1.613 116.176 114.554 0.014 0.000 2.924 66 T HA 0.670 5.022 4.350 0.003 0.000 0.291 66 T C 0.982 175.657 174.700 -0.042 0.000 1.045 66 T CA -0.556 61.541 62.100 -0.004 0.000 1.015 66 T CB 1.388 70.257 68.868 0.000 0.000 1.103 66 T HN 0.712 nan 8.240 nan 0.000 0.496 67 G N 0.713 109.481 108.800 -0.053 0.000 2.469 67 G HA2 -0.203 3.758 3.960 0.003 0.000 0.219 67 G HA3 -0.203 3.758 3.960 0.003 0.000 0.219 67 G C 0.967 175.791 174.900 -0.127 0.000 1.150 67 G CA 0.837 45.866 45.100 -0.118 0.000 0.763 67 G HN 0.774 nan 8.290 nan 0.000 0.561 68 D N -0.005 120.369 120.400 -0.044 0.000 2.144 68 D HA -0.081 4.561 4.640 0.003 0.000 0.199 68 D C 2.721 179.015 176.300 -0.011 0.000 0.984 68 D CA 0.687 54.677 54.000 -0.017 0.000 0.834 68 D CB -0.332 40.471 40.800 0.004 0.000 0.955 68 D HN 0.239 nan 8.370 nan 0.000 0.465 69 V N 0.259 120.174 119.914 0.002 0.000 2.453 69 V HA -0.143 3.979 4.120 0.003 0.000 0.247 69 V C 2.532 178.675 176.094 0.082 0.000 1.048 69 V CA 0.764 63.116 62.300 0.087 0.000 1.049 69 V CB -0.227 31.662 31.823 0.109 0.000 0.672 69 V HN 0.061 nan 8.190 nan 0.000 0.457 70 V N -0.223 119.627 119.914 -0.107 0.000 2.490 70 V HA -0.249 3.873 4.120 0.003 0.000 0.250 70 V C 2.285 178.138 176.094 -0.402 0.000 1.061 70 V CA 1.814 63.936 62.300 -0.296 0.000 1.064 70 V CB -0.460 31.018 31.823 -0.576 0.000 0.670 70 V HN 0.466 nan 8.190 nan 0.000 0.461 71 L N -0.348 120.664 121.223 -0.352 0.000 2.046 71 L HA -0.203 4.139 4.340 0.003 0.000 0.208 71 L C 2.651 179.541 176.870 0.034 0.000 1.077 71 L CA 1.780 56.547 54.840 -0.121 0.000 0.747 71 L CB -0.268 41.790 42.059 -0.002 0.000 0.896 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 K N -0.688 119.761 120.400 0.082 0.000 2.148 72 K HA -0.193 4.129 4.320 0.003 0.000 0.204 72 K C 1.920 178.638 176.600 0.197 0.000 1.050 72 K CA 1.019 57.417 56.287 0.185 0.000 0.942 72 K CB -0.156 32.499 32.500 0.260 0.000 0.724 72 K HN 0.172 nan 8.250 nan 0.000 0.446 73 L N 1.024 122.263 121.223 0.026 0.000 2.027 73 L HA -0.150 4.191 4.340 0.003 0.000 0.206 73 L C 2.422 179.200 176.870 -0.153 0.000 1.074 73 L CA 1.708 56.296 54.840 -0.420 0.000 0.745 73 L CB -0.731 40.982 42.059 -0.578 0.000 0.898 73 L HN 0.037 nan 8.230 nan 0.000 0.433 74 S N -1.129 114.562 115.700 -0.014 0.000 2.370 74 S HA -0.266 4.205 4.470 0.003 0.000 0.226 74 S C 1.944 176.588 174.600 0.073 0.000 1.033 74 S CA 1.732 59.989 58.200 0.095 0.000 1.011 74 S CB -0.261 63.104 63.200 0.276 0.000 0.852 74 S HN 0.691 nan 8.310 nan 0.000 0.457 75 Q N -0.093 119.756 119.800 0.081 0.000 2.079 75 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 75 Q C 2.431 178.466 176.000 0.058 0.000 0.974 75 Q CA 1.449 57.297 55.803 0.075 0.000 0.840 75 Q CB -0.231 28.560 28.738 0.087 0.000 0.898 75 Q HN 0.344 nan 8.270 nan 0.000 0.430 76 R N 0.837 121.374 120.500 0.061 0.000 2.075 76 R HA -0.094 4.247 4.340 0.003 0.000 0.232 76 R C 1.954 178.261 176.300 0.011 0.000 1.126 76 R CA 1.226 57.360 56.100 0.057 0.000 0.963 76 R CB -0.742 29.623 30.300 0.109 0.000 0.858 76 R HN 0.095 nan 8.270 nan 0.000 0.435 77 V N 1.597 121.496 119.914 -0.025 0.000 2.343 77 V HA -0.248 3.874 4.120 0.003 0.000 0.247 77 V C 2.003 178.096 176.094 -0.003 0.000 1.051 77 V CA 2.083 64.363 62.300 -0.034 0.000 1.036 77 V CB -0.657 31.135 31.823 -0.051 0.000 0.654 77 V HN 0.406 nan 8.190 nan 0.000 0.451 78 N N 0.029 118.738 118.700 0.016 0.000 2.120 78 N HA -0.174 4.568 4.740 0.003 0.000 0.188 78 N C 1.866 177.386 175.510 0.017 0.000 1.024 78 N CA 1.520 54.583 53.050 0.021 0.000 0.852 78 N CB -0.155 38.350 38.487 0.031 0.000 1.003 78 N HN 0.616 nan 8.380 nan 0.000 0.424 79 E N 0.254 120.467 120.200 0.021 0.000 2.051 79 E HA -0.149 4.203 4.350 0.003 0.000 0.192 79 E C 1.848 178.456 176.600 0.013 0.000 0.991 79 E CA 0.622 57.035 56.400 0.020 0.000 0.799 79 E CB -0.039 29.678 29.700 0.028 0.000 0.748 79 E HN 0.105 nan 8.360 nan 0.000 0.449 80 L N 0.724 121.952 121.223 0.009 0.000 1.989 80 L HA -0.187 4.155 4.340 0.003 0.000 0.211 80 L C 2.273 179.143 176.870 -0.000 0.000 1.071 80 L CA 1.586 56.428 54.840 0.002 0.000 0.749 80 L CB -0.723 41.331 42.059 -0.008 0.000 0.890 80 L HN 0.176 nan 8.230 nan 0.000 0.431 81 L N -1.233 119.989 121.223 -0.001 0.000 2.362 81 L HA -0.107 4.235 4.340 0.003 0.000 0.219 81 L C 2.353 179.224 176.870 0.003 0.000 1.134 81 L CA 0.726 55.566 54.840 -0.000 0.000 0.807 81 L CB -0.718 41.342 42.059 0.001 0.000 0.927 81 L HN 0.250 nan 8.230 nan 0.000 0.447 82 A N -0.023 122.800 122.820 0.005 0.000 2.167 82 A HA -0.018 4.303 4.320 0.003 0.000 0.214 82 A C 1.173 178.759 177.584 0.004 0.000 1.151 82 A CA 0.226 52.267 52.037 0.005 0.000 0.735 82 A CB -0.228 18.777 19.000 0.008 0.000 0.802 82 A HN 0.279 nan 8.150 nan 0.000 0.467 83 R N 0.372 120.874 120.500 0.004 0.000 2.490 83 R HA 0.200 4.542 4.340 0.003 0.000 0.280 83 R C -0.283 176.018 176.300 0.002 0.000 1.077 83 R CA -0.331 55.771 56.100 0.003 0.000 1.065 83 R CB 0.457 30.759 30.300 0.003 0.000 1.003 83 R HN 0.139 nan 8.270 nan 0.000 0.470 84 D N 1.304 121.705 120.400 0.001 0.000 2.224 84 D HA -0.129 4.512 4.640 0.003 0.000 0.205 84 D C 0.792 177.092 176.300 0.000 0.000 0.965 84 D CA 1.251 55.251 54.000 0.001 0.000 0.852 84 D CB 0.031 40.832 40.800 0.001 0.000 0.947 84 D HN 0.575 nan 8.370 nan 0.000 0.494 85 D N -0.189 120.211 120.400 0.000 0.000 2.325 85 D HA -0.017 4.624 4.640 0.003 0.000 0.234 85 D C -0.180 176.119 176.300 -0.001 0.000 1.122 85 D CA -0.084 53.916 54.000 -0.000 0.000 0.850 85 D CB -0.065 40.735 40.800 0.000 0.000 0.921 85 D HN -0.095 nan 8.370 nan 0.000 0.513 86 V N 1.030 120.943 119.914 -0.002 0.000 2.483 86 V HA 0.161 4.282 4.120 0.003 0.000 0.297 86 V C 0.114 176.206 176.094 -0.003 0.000 1.027 86 V CA -0.693 61.605 62.300 -0.004 0.000 0.855 86 V CB 2.108 33.928 31.823 -0.005 0.000 0.995 86 V HN -0.051 nan 8.190 nan 0.000 0.424 87 D N 3.178 123.576 120.400 -0.004 0.000 2.355 87 D HA 0.297 4.938 4.640 0.003 0.000 0.206 87 D C 0.775 177.074 176.300 -0.002 0.000 1.010 87 D CA 1.011 55.011 54.000 -0.001 0.000 0.875 87 D CB 1.725 42.525 40.800 -0.000 0.000 0.966 87 D HN 0.729 nan 8.370 nan 0.000 0.512 88 G N -0.341 108.455 108.800 -0.007 0.000 2.523 88 G HA2 0.443 4.405 3.960 0.003 0.000 0.291 88 G HA3 0.443 4.405 3.960 0.003 0.000 0.291 88 G C -1.872 173.013 174.900 -0.025 0.000 1.450 88 G CA -0.462 44.632 45.100 -0.011 0.000 0.790 88 G HN -0.068 nan 8.290 nan 0.000 0.496 89 V N -0.289 119.600 119.914 -0.041 0.000 2.709 89 V HA 0.674 4.795 4.120 0.003 0.000 0.308 89 V C -0.471 175.562 176.094 -0.102 0.000 1.062 89 V CA -0.742 61.514 62.300 -0.072 0.000 0.901 89 V CB 1.942 33.709 31.823 -0.094 0.000 1.003 89 V HN 0.707 nan 8.190 nan 0.000 0.425 90 V N 5.639 125.486 119.914 -0.111 0.000 2.417 90 V HA 0.544 4.666 4.120 0.003 0.000 0.291 90 V C -0.385 175.590 176.094 -0.198 0.000 1.024 90 V CA -0.368 61.854 62.300 -0.130 0.000 0.861 90 V CB 1.737 33.516 31.823 -0.074 0.000 0.985 90 V HN 0.681 nan 8.190 nan 0.000 0.436 91 I N 4.522 124.894 120.570 -0.330 0.000 2.382 91 I HA 0.327 4.498 4.170 0.003 0.000 0.285 91 I C 0.559 176.552 176.117 -0.207 0.000 1.007 91 I CA -0.363 60.693 61.300 -0.407 0.000 1.142 91 I CB 2.049 39.477 38.000 -0.953 0.000 1.289 91 I HN 0.690 nan 8.210 nan 0.000 0.453 92 T N 2.415 116.930 114.554 -0.065 0.000 2.884 92 T HA 0.345 4.697 4.350 0.003 0.000 0.298 92 T C -0.403 174.387 174.700 0.151 0.000 0.998 92 T CA -0.243 61.880 62.100 0.039 0.000 1.124 92 T CB 1.190 70.073 68.868 0.026 0.000 0.931 92 T HN 0.578 nan 8.240 nan 0.000 0.531 93 H N 0.543 119.665 119.070 0.087 0.000 3.064 93 H HA 0.428 4.986 4.556 0.003 0.000 0.352 93 H C 0.129 175.532 175.328 0.124 0.000 1.260 93 H CA -0.348 55.784 56.048 0.139 0.000 1.160 93 H CB 1.695 31.625 29.762 0.280 0.000 1.879 93 H HN 1.052 nan 8.280 nan 0.000 0.544 94 G N 0.663 109.534 108.800 0.119 0.000 2.491 94 G HA2 0.151 4.113 3.960 0.003 0.000 0.242 94 G HA3 0.151 4.113 3.960 0.003 0.000 0.242 94 G C 1.178 176.293 174.900 0.357 0.000 1.266 94 G CA 0.316 45.531 45.100 0.192 0.000 0.844 94 G HN 0.680 nan 8.290 nan 0.000 0.571 95 T N -0.594 114.144 114.554 0.307 0.000 2.867 95 T HA -0.138 4.214 4.350 0.003 0.000 0.268 95 T C 1.554 176.476 174.700 0.370 0.000 1.057 95 T CA 1.670 64.024 62.100 0.423 0.000 1.136 95 T CB -0.192 68.955 68.868 0.465 0.000 0.874 95 T HN 0.369 nan 8.240 nan 0.000 0.466 96 D N 2.335 122.873 120.400 0.229 0.000 2.133 96 D HA -0.084 4.558 4.640 0.003 0.000 0.195 96 D C 2.026 178.410 176.300 0.140 0.000 0.997 96 D CA 2.162 56.247 54.000 0.142 0.000 0.840 96 D CB -0.522 40.331 40.800 0.088 0.000 0.947 96 D HN 0.742 nan 8.370 nan 0.000 0.452 97 T N -2.690 111.981 114.554 0.195 0.000 3.252 97 T HA 0.227 4.578 4.350 0.003 0.000 0.286 97 T C 1.351 176.103 174.700 0.087 0.000 1.013 97 T CA -0.265 61.922 62.100 0.146 0.000 0.914 97 T CB 0.160 69.112 68.868 0.141 0.000 1.131 97 T HN -0.065 nan 8.240 nan 0.000 0.529 98 V N 2.509 122.459 119.914 0.061 0.000 2.490 98 V HA -0.163 3.958 4.120 0.003 0.000 0.250 98 V C 2.587 178.442 176.094 -0.397 0.000 1.061 98 V CA 2.555 64.627 62.300 -0.381 0.000 1.064 98 V CB -0.369 31.352 31.823 -0.169 0.000 0.670 98 V HN 0.808 nan 8.190 nan 0.000 0.461 99 E N -0.737 119.380 120.200 -0.139 0.000 2.204 99 E HA -0.278 4.074 4.350 0.003 0.000 0.194 99 E C 1.851 178.244 176.600 -0.346 0.000 0.989 99 E CA 1.680 57.965 56.400 -0.190 0.000 0.824 99 E CB -0.329 29.336 29.700 -0.058 0.000 0.756 99 E HN 0.753 nan 8.360 nan 0.000 0.477 100 E N 0.988 121.033 120.200 -0.258 0.000 2.051 100 E HA -0.058 4.294 4.350 0.003 0.000 0.189 100 E C 2.244 178.763 176.600 -0.135 0.000 0.979 100 E CA 1.192 57.487 56.400 -0.175 0.000 0.803 100 E CB 0.091 29.744 29.700 -0.078 0.000 0.761 100 E HN 0.148 nan 8.360 nan 0.000 0.451 101 S N 0.838 116.389 115.700 -0.248 0.000 2.368 101 S HA -0.148 4.323 4.470 0.003 0.000 0.224 101 S C 2.117 176.455 174.600 -0.436 0.000 1.029 101 S CA 0.940 58.983 58.200 -0.262 0.000 0.988 101 S CB -0.204 62.823 63.200 -0.288 0.000 0.838 101 S HN 0.363 nan 8.310 nan 0.000 0.462 102 A N 0.573 122.843 122.820 -0.917 0.000 1.902 102 A HA -0.141 4.180 4.320 0.003 0.000 0.217 102 A C 2.002 179.459 177.584 -0.211 0.000 1.181 102 A CA 1.613 53.045 52.037 -1.008 0.000 0.623 102 A CB -0.924 17.509 19.000 -0.945 0.000 0.818 102 A HN 0.560 nan 8.150 nan 0.000 0.443 103 Y N -1.068 119.084 120.300 -0.247 0.000 2.373 103 Y HA -0.091 4.461 4.550 0.003 0.000 0.293 103 Y C 1.860 177.769 175.900 0.015 0.000 1.129 103 Y CA 0.816 58.865 58.100 -0.085 0.000 1.226 103 Y CB -0.573 37.838 38.460 -0.081 0.000 1.000 103 Y HN 0.358 nan 8.280 nan 0.000 0.549 104 F N -0.397 119.449 119.950 -0.173 0.000 2.075 104 F HA -0.229 4.299 4.527 0.002 0.000 0.297 104 F C 1.812 177.529 175.800 -0.138 0.000 1.113 104 F CA 1.584 59.455 58.000 -0.215 0.000 1.218 104 F CB -0.390 38.534 39.000 -0.127 0.000 0.984 104 F HN 0.013 nan 8.300 nan 0.000 0.472 105 L N -0.185 121.202 121.223 0.274 0.000 2.201 105 L HA -0.196 4.145 4.340 0.003 0.000 0.212 105 L C 2.257 179.202 176.870 0.125 0.000 1.105 105 L CA 1.699 56.677 54.840 0.231 0.000 0.775 105 L CB -1.308 40.946 42.059 0.325 0.000 0.913 105 L HN 0.245 nan 8.230 nan 0.000 0.440 106 H N -0.551 118.517 119.070 -0.003 0.000 2.387 106 H HA -0.140 4.418 4.556 0.003 0.000 0.299 106 H C 1.916 177.221 175.328 -0.038 0.000 1.099 106 H CA 1.765 57.810 56.048 -0.004 0.000 1.315 106 H CB 0.072 29.860 29.762 0.044 0.000 1.380 106 H HN 0.275 nan 8.280 nan 0.000 0.513 107 L N -0.896 120.223 121.223 -0.174 0.000 2.416 107 L HA 0.065 4.407 4.340 0.003 0.000 0.216 107 L C 1.937 178.711 176.870 -0.159 0.000 1.098 107 L CA 1.145 55.840 54.840 -0.241 0.000 0.840 107 L CB 0.122 41.818 42.059 -0.605 0.000 0.981 107 L HN 0.434 nan 8.230 nan 0.000 0.462 108 T N -4.706 109.749 114.554 -0.165 0.000 3.010 108 T HA 0.205 4.556 4.350 0.003 0.000 0.257 108 T C 0.526 175.225 174.700 -0.001 0.000 1.020 108 T CA -0.132 61.913 62.100 -0.091 0.000 0.938 108 T CB 0.127 68.915 68.868 -0.132 0.000 1.049 108 T HN -0.106 nan 8.240 nan 0.000 0.522 109 V N 3.614 123.539 119.914 0.019 0.000 2.408 109 V HA 0.277 4.399 4.120 0.003 0.000 0.267 109 V C 0.346 176.451 176.094 0.019 0.000 1.047 109 V CA -0.655 61.666 62.300 0.035 0.000 0.937 109 V CB 0.774 32.630 31.823 0.055 0.000 0.999 109 V HN 0.347 nan 8.190 nan 0.000 0.472 110 K N 3.603 124.012 120.400 0.014 0.000 2.751 110 K HA 0.353 4.675 4.320 0.003 0.000 0.252 110 K C 0.007 176.611 176.600 0.007 0.000 1.277 110 K CA 0.157 56.446 56.287 0.005 0.000 1.226 110 K CB 0.515 33.015 32.500 -0.001 0.000 1.658 110 K HN 0.536 nan 8.250 nan 0.000 0.303 111 S N 0.326 116.034 115.700 0.015 0.000 2.547 111 S HA 0.220 4.692 4.470 0.003 0.000 0.270 111 S C -0.632 173.983 174.600 0.025 0.000 1.150 111 S CA -0.644 57.564 58.200 0.015 0.000 0.850 111 S CB 1.407 64.615 63.200 0.013 0.000 1.118 111 S HN 0.279 nan 8.310 nan 0.000 0.461 112 D N 1.600 122.012 120.400 0.019 0.000 2.350 112 D HA 0.145 4.787 4.640 0.003 0.000 0.213 112 D C -0.066 176.246 176.300 0.020 0.000 1.031 112 D CA 0.321 54.337 54.000 0.026 0.000 0.861 112 D CB 0.342 41.151 40.800 0.015 0.000 0.926 112 D HN 0.429 nan 8.370 nan 0.000 0.520 113 K N 1.776 122.185 120.400 0.015 0.000 2.355 113 K HA 0.179 4.501 4.320 0.003 0.000 0.270 113 K C -2.488 174.122 176.600 0.016 0.000 1.003 113 K CA -1.374 54.920 56.287 0.011 0.000 0.957 113 K CB 0.268 32.772 32.500 0.006 0.000 0.939 113 K HN -0.153 nan 8.250 nan 0.000 0.482 114 P HA -0.019 nan 4.420 nan 0.000 0.264 114 P C -1.047 176.262 177.300 0.016 0.000 1.193 114 P CA -0.028 63.087 63.100 0.025 0.000 0.763 114 P CB 0.553 32.273 31.700 0.034 0.000 0.810 115 V N 5.314 125.247 119.914 0.032 0.000 2.349 115 V HA 0.241 4.363 4.120 0.003 0.000 0.284 115 V C -0.162 175.964 176.094 0.052 0.000 1.014 115 V CA -0.496 61.813 62.300 0.015 0.000 0.826 115 V CB 1.915 33.771 31.823 0.056 0.000 1.009 115 V HN 0.195 nan 8.190 nan 0.000 0.431 116 V N 5.593 125.499 119.914 -0.013 0.000 2.407 116 V HA 0.495 4.616 4.120 0.003 0.000 0.291 116 V C -0.438 175.638 176.094 -0.030 0.000 1.018 116 V CA -0.575 61.746 62.300 0.034 0.000 0.842 116 V CB 1.429 33.265 31.823 0.022 0.000 0.996 116 V HN 0.607 nan 8.190 nan 0.000 0.426 117 F N 3.708 123.627 119.950 -0.052 0.000 2.399 117 F HA 0.616 5.144 4.527 0.003 0.000 0.342 117 F C 0.322 176.070 175.800 -0.086 0.000 1.106 117 F CA -0.029 57.927 58.000 -0.073 0.000 1.196 117 F CB 1.669 40.595 39.000 -0.123 0.000 1.163 117 F HN 0.315 nan 8.300 nan 0.000 0.547 118 V N 2.522 122.483 119.914 0.077 0.000 2.962 118 V HA 0.955 5.076 4.120 0.003 0.000 0.313 118 V C -1.090 175.025 176.094 0.036 0.000 1.099 118 V CA -0.388 61.921 62.300 0.015 0.000 0.971 118 V CB 1.747 33.566 31.823 -0.007 0.000 1.028 118 V HN 1.015 nan 8.190 nan 0.000 0.430 119 A N 3.870 126.689 122.820 -0.003 0.000 2.529 119 A HA 1.080 5.402 4.320 0.003 0.000 0.296 119 A C -0.916 176.694 177.584 0.042 0.000 1.205 119 A CA -0.242 51.820 52.037 0.042 0.000 0.671 119 A CB 1.576 20.605 19.000 0.049 0.000 1.301 119 A HN 2.319 nan 8.150 nan 0.000 0.450 120 A N -0.618 122.250 122.820 0.081 0.000 2.520 120 A HA 0.628 4.949 4.320 0.003 0.000 0.298 120 A C -0.143 177.503 177.584 0.104 0.000 1.051 120 A CA -0.416 51.661 52.037 0.067 0.000 0.690 120 A CB 1.070 20.080 19.000 0.017 0.000 1.281 120 A HN 0.707 nan 8.150 nan 0.000 0.402 121 M N 0.396 120.057 119.600 0.102 0.000 2.510 121 M HA 0.171 4.652 4.480 0.003 0.000 0.256 121 M C 0.568 176.904 176.300 0.058 0.000 1.132 121 M CA 1.020 56.392 55.300 0.120 0.000 1.105 121 M CB -0.559 32.117 32.600 0.126 0.000 1.375 121 M HN 0.687 nan 8.290 nan 0.000 0.477 122 R N 0.853 121.337 120.500 -0.026 0.000 2.637 122 R HA 0.412 4.754 4.340 0.003 0.000 0.291 122 R C -2.367 173.774 176.300 -0.265 0.000 0.963 122 R CA -1.707 54.318 56.100 -0.125 0.000 0.901 122 R CB 1.489 31.750 30.300 -0.065 0.000 1.160 122 R HN -0.052 nan 8.270 nan 0.000 0.457 123 P HA -0.049 nan 4.420 nan 0.000 0.270 123 P C 0.014 177.178 177.300 -0.226 0.000 1.223 123 P CA 0.145 62.941 63.100 -0.506 0.000 0.785 123 P CB 0.785 32.059 31.700 -0.709 0.000 0.923 124 A N 2.271 125.000 122.820 -0.153 0.000 2.076 124 A HA -0.151 4.171 4.320 0.003 0.000 0.220 124 A C 1.793 179.335 177.584 -0.069 0.000 1.160 124 A CA 2.249 54.235 52.037 -0.085 0.000 0.653 124 A CB -1.701 17.265 19.000 -0.055 0.000 0.801 124 A HN 0.693 nan 8.150 nan 0.000 0.455 125 T N -3.097 111.409 114.554 -0.080 0.000 3.081 125 T HA 0.557 4.908 4.350 0.003 0.000 0.250 125 T C 0.736 175.407 174.700 -0.048 0.000 1.100 125 T CA 0.387 62.456 62.100 -0.051 0.000 1.038 125 T CB -0.272 68.574 68.868 -0.036 0.000 0.962 125 T HN 0.570 nan 8.240 nan 0.000 0.516 126 A N 2.338 125.117 122.820 -0.069 0.000 2.322 126 A HA 0.664 4.986 4.320 0.003 0.000 0.269 126 A C 0.532 178.096 177.584 -0.034 0.000 1.094 126 A CA -1.065 50.941 52.037 -0.051 0.000 0.807 126 A CB -0.084 18.875 19.000 -0.069 0.000 1.047 126 A HN 0.768 nan 8.150 nan 0.000 0.487 127 I N -0.976 119.582 120.570 -0.020 0.000 2.692 127 I HA 0.352 4.524 4.170 0.003 0.000 0.284 127 I C 0.368 176.477 176.117 -0.015 0.000 1.159 127 I CA 0.554 61.845 61.300 -0.014 0.000 1.423 127 I CB 0.475 38.471 38.000 -0.007 0.000 1.380 127 I HN 0.711 nan 8.210 nan 0.000 0.580 128 S N 2.805 118.497 115.700 -0.013 0.000 3.641 128 S HA -0.180 4.291 4.470 0.003 0.000 0.346 128 S C 0.494 175.085 174.600 -0.016 0.000 1.074 128 S CA 0.570 58.763 58.200 -0.011 0.000 1.026 128 S CB -1.814 61.383 63.200 -0.006 0.000 0.908 128 S HN 1.284 nan 8.310 nan 0.000 0.479 129 A N 1.484 124.289 122.820 -0.025 0.000 2.540 129 A HA 0.327 4.648 4.320 0.003 0.000 0.239 129 A C 1.274 178.844 177.584 -0.023 0.000 1.061 129 A CA 0.435 52.452 52.037 -0.035 0.000 0.758 129 A CB 0.243 19.215 19.000 -0.047 0.000 0.991 129 A HN 0.570 nan 8.150 nan 0.000 0.502 130 D N 2.541 122.930 120.400 -0.017 0.000 2.346 130 D HA -0.013 4.629 4.640 0.003 0.000 0.206 130 D C 1.473 177.769 176.300 -0.008 0.000 1.001 130 D CA 0.942 54.939 54.000 -0.006 0.000 0.871 130 D CB -0.673 40.133 40.800 0.010 0.000 0.943 130 D HN 0.562 nan 8.370 nan 0.000 0.518 131 G N 2.059 110.850 108.800 -0.015 0.000 2.476 131 G HA2 -0.216 3.745 3.960 0.003 0.000 0.218 131 G HA3 -0.216 3.745 3.960 0.003 0.000 0.218 131 G C -0.532 174.360 174.900 -0.013 0.000 1.164 131 G CA 0.723 45.815 45.100 -0.013 0.000 0.768 131 G HN 0.336 nan 8.290 nan 0.000 0.560 132 P HA -0.137 nan 4.420 nan 0.000 0.214 132 P C 2.032 179.324 177.300 -0.014 0.000 1.163 132 P CA 1.397 64.488 63.100 -0.014 0.000 0.889 132 P CB -0.101 31.590 31.700 -0.015 0.000 0.790 133 M N -0.622 118.970 119.600 -0.013 0.000 2.117 133 M HA -0.115 4.366 4.480 0.003 0.000 0.262 133 M C 1.453 177.743 176.300 -0.017 0.000 1.065 133 M CA 1.782 57.074 55.300 -0.014 0.000 1.114 133 M CB -1.237 31.355 32.600 -0.014 0.000 1.361 133 M HN -0.209 nan 8.290 nan 0.000 0.408 134 N N 0.323 119.013 118.700 -0.015 0.000 2.104 134 N HA -0.165 4.577 4.740 0.003 0.000 0.190 134 N C 1.648 177.147 175.510 -0.019 0.000 1.024 134 N CA 1.567 54.606 53.050 -0.019 0.000 0.853 134 N CB -0.793 37.686 38.487 -0.013 0.000 1.008 134 N HN 0.364 nan 8.380 nan 0.000 0.424 135 L N 1.070 122.284 121.223 -0.016 0.000 2.056 135 L HA 0.031 4.373 4.340 0.003 0.000 0.207 135 L C 2.056 178.916 176.870 -0.017 0.000 1.078 135 L CA 1.188 56.019 54.840 -0.016 0.000 0.749 135 L CB -0.738 41.313 42.059 -0.013 0.000 0.901 135 L HN 0.154 nan 8.230 nan 0.000 0.433 136 L N -0.716 120.497 121.223 -0.017 0.000 2.042 136 L HA -0.252 4.090 4.340 0.003 0.000 0.210 136 L C 2.520 179.378 176.870 -0.020 0.000 1.076 136 L CA 1.739 56.569 54.840 -0.017 0.000 0.749 136 L CB -0.234 41.815 42.059 -0.016 0.000 0.893 136 L HN 0.427 nan 8.230 nan 0.000 0.432 137 E N -0.476 119.710 120.200 -0.023 0.000 2.072 137 E HA -0.211 4.140 4.350 0.003 0.000 0.191 137 E C 2.162 178.746 176.600 -0.026 0.000 0.985 137 E CA 1.069 57.452 56.400 -0.029 0.000 0.801 137 E CB -0.129 29.550 29.700 -0.036 0.000 0.750 137 E HN 0.566 nan 8.360 nan 0.000 0.452 138 A N 0.961 123.768 122.820 -0.022 0.000 1.902 138 A HA -0.138 4.184 4.320 0.003 0.000 0.217 138 A C 2.485 180.061 177.584 -0.013 0.000 1.181 138 A CA 1.116 53.143 52.037 -0.016 0.000 0.623 138 A CB -0.577 18.412 19.000 -0.019 0.000 0.818 138 A HN 0.111 nan 8.150 nan 0.000 0.443 139 V N -0.008 119.897 119.914 -0.016 0.000 2.358 139 V HA -0.232 3.889 4.120 0.003 0.000 0.246 139 V C 2.623 178.711 176.094 -0.009 0.000 1.047 139 V CA 2.175 64.467 62.300 -0.014 0.000 1.035 139 V CB -0.809 31.005 31.823 -0.015 0.000 0.658 139 V HN 0.684 nan 8.190 nan 0.000 0.452 140 R N -0.004 120.489 120.500 -0.013 0.000 2.091 140 R HA -0.158 4.184 4.340 0.003 0.000 0.238 140 R C 2.185 178.483 176.300 -0.004 0.000 1.136 140 R CA 1.951 58.042 56.100 -0.014 0.000 0.959 140 R CB -0.336 29.948 30.300 -0.026 0.000 0.856 140 R HN 0.390 nan 8.270 nan 0.000 0.437 141 V N 0.947 120.860 119.914 -0.000 0.000 2.307 141 V HA -0.186 3.936 4.120 0.003 0.000 0.245 141 V C 2.491 178.620 176.094 0.058 0.000 1.045 141 V CA 1.878 64.198 62.300 0.034 0.000 1.024 141 V CB -0.756 31.088 31.823 0.035 0.000 0.651 141 V HN 0.564 nan 8.190 nan 0.000 0.449 142 A N 0.396 123.235 122.820 0.031 0.000 1.972 142 A HA -0.075 4.246 4.320 0.003 0.000 0.219 142 A C 2.217 179.814 177.584 0.022 0.000 1.169 142 A CA 1.861 53.913 52.037 0.024 0.000 0.635 142 A CB -0.846 18.154 19.000 0.000 0.000 0.810 142 A HN 0.575 nan 8.150 nan 0.000 0.446 143 G N -1.422 107.388 108.800 0.017 0.000 3.042 143 G HA2 0.105 4.067 3.960 0.003 0.000 0.212 143 G HA3 0.105 4.067 3.960 0.003 0.000 0.212 143 G C 0.188 175.100 174.900 0.021 0.000 1.166 143 G CA 0.267 45.375 45.100 0.013 0.000 0.767 143 G HN 0.423 nan 8.290 nan 0.000 0.546 144 D N 1.146 121.569 120.400 0.038 0.000 2.312 144 D HA 0.073 4.714 4.640 0.003 0.000 0.252 144 D C 1.565 177.897 176.300 0.054 0.000 1.150 144 D CA -0.412 53.618 54.000 0.050 0.000 0.870 144 D CB 1.232 42.080 40.800 0.079 0.000 1.153 144 D HN 0.122 nan 8.370 nan 0.000 0.457 145 K N 3.361 123.782 120.400 0.035 0.000 2.211 145 K HA -0.215 4.106 4.320 0.003 0.000 0.204 145 K C 1.186 177.800 176.600 0.024 0.000 1.047 145 K CA 1.065 57.366 56.287 0.023 0.000 0.935 145 K CB -0.066 32.442 32.500 0.013 0.000 0.728 145 K HN 0.272 nan 8.250 nan 0.000 0.452 146 Q N 1.064 120.895 119.800 0.052 0.000 2.436 146 Q HA 0.122 4.463 4.340 0.003 0.000 0.209 146 Q C 1.363 177.341 176.000 -0.037 0.000 0.965 146 Q CA 0.782 56.610 55.803 0.041 0.000 0.910 146 Q CB 0.037 28.857 28.738 0.138 0.000 0.980 146 Q HN 0.365 nan 8.270 nan 0.000 0.491 147 S N -0.342 115.386 115.700 0.048 0.000 2.562 147 S HA 0.117 4.588 4.470 0.003 0.000 0.221 147 S C 0.315 174.886 174.600 -0.049 0.000 0.975 147 S CA -0.018 58.189 58.200 0.013 0.000 0.918 147 S CB 0.118 63.415 63.200 0.163 0.000 0.772 147 S HN 0.269 nan 8.310 nan 0.000 0.531 148 R N 0.677 121.153 120.500 -0.040 0.000 2.643 148 R HA 0.347 4.689 4.340 0.003 0.000 0.270 148 R C 1.304 177.584 176.300 -0.033 0.000 1.061 148 R CA 0.646 56.732 56.100 -0.024 0.000 1.107 148 R CB 0.043 30.335 30.300 -0.013 0.000 0.999 148 R HN 0.263 nan 8.270 nan 0.000 0.460 149 G N 1.871 110.675 108.800 0.007 0.000 2.203 149 G HA2 -0.348 3.614 3.960 0.003 0.000 0.263 149 G HA3 -0.348 3.614 3.960 0.003 0.000 0.263 149 G C 0.610 175.562 174.900 0.086 0.000 1.012 149 G CA 0.503 45.637 45.100 0.056 0.000 0.749 149 G HN 0.669 nan 8.290 nan 0.000 0.512 150 R N -0.098 120.398 120.500 -0.006 0.000 2.362 150 R HA 0.454 4.795 4.340 0.003 0.000 0.227 150 R C 1.519 177.682 176.300 -0.229 0.000 0.905 150 R CA 0.561 56.623 56.100 -0.065 0.000 1.067 150 R CB 0.358 30.587 30.300 -0.117 0.000 1.078 150 R HN 1.446 nan 8.270 nan 0.000 0.516 151 G N 0.551 109.139 108.800 -0.353 0.000 2.757 151 G HA2 -0.235 3.726 3.960 0.003 0.000 0.638 151 G HA3 -0.235 3.726 3.960 0.003 0.000 0.638 151 G C -0.462 174.416 174.900 -0.036 0.000 1.344 151 G CA -0.846 43.918 45.100 -0.559 0.000 0.855 151 G HN -0.008 nan 8.290 nan 0.000 0.537 152 V N 1.110 121.158 119.914 0.223 0.000 2.715 152 V HA 0.533 4.654 4.120 0.003 0.000 0.299 152 V C 1.075 177.248 176.094 0.131 0.000 1.054 152 V CA 0.652 63.079 62.300 0.212 0.000 1.077 152 V CB 1.130 33.126 31.823 0.290 0.000 0.972 152 V HN 0.690 nan 8.190 nan 0.000 0.484 153 M N 4.154 123.838 119.600 0.140 0.000 2.602 153 M HA 0.610 5.091 4.480 0.003 0.000 0.312 153 M C -1.202 175.166 176.300 0.114 0.000 1.181 153 M CA -0.782 54.580 55.300 0.105 0.000 0.910 153 M CB 2.438 35.107 32.600 0.116 0.000 1.723 153 M HN 0.286 nan 8.290 nan 0.000 0.459 154 V N 2.518 122.461 119.914 0.048 0.000 2.407 154 V HA 0.446 4.568 4.120 0.003 0.000 0.291 154 V C -0.745 175.324 176.094 -0.042 0.000 1.018 154 V CA -0.733 61.555 62.300 -0.021 0.000 0.842 154 V CB 1.751 33.484 31.823 -0.150 0.000 0.996 154 V HN 0.614 nan 8.190 nan 0.000 0.426 155 V N 6.869 126.757 119.914 -0.043 0.000 2.398 155 V HA 0.673 4.795 4.120 0.003 0.000 0.286 155 V C -0.279 175.763 176.094 -0.086 0.000 1.026 155 V CA -0.444 61.825 62.300 -0.053 0.000 0.868 155 V CB 1.601 33.409 31.823 -0.025 0.000 0.982 155 V HN 0.782 nan 8.190 nan 0.000 0.443 156 I N 3.958 124.477 120.570 -0.085 0.000 2.746 156 I HA 0.358 4.530 4.170 0.003 0.000 0.290 156 I C -0.235 175.861 176.117 -0.036 0.000 1.600 156 I CA -0.385 60.880 61.300 -0.057 0.000 1.019 156 I CB 1.802 39.753 38.000 -0.082 0.000 1.426 156 I HN 0.684 nan 8.210 nan 0.000 0.460 157 N N 4.865 123.555 118.700 -0.016 0.000 2.725 157 N HA -0.199 4.543 4.740 0.003 0.000 0.251 157 N C -0.107 175.357 175.510 -0.078 0.000 1.031 157 N CA 1.612 54.649 53.050 -0.021 0.000 0.720 157 N CB -0.798 37.703 38.487 0.023 0.000 0.930 157 N HN 0.856 nan 8.380 nan 0.000 0.543 158 D N -2.983 117.368 120.400 -0.082 0.000 3.059 158 D HA -0.240 4.401 4.640 0.003 0.000 0.213 158 D C -0.387 175.803 176.300 -0.183 0.000 1.144 158 D CA 1.245 55.181 54.000 -0.105 0.000 0.975 158 D CB -0.550 40.198 40.800 -0.088 0.000 1.125 158 D HN 0.567 nan 8.370 nan 0.000 0.412 159 R N 0.092 120.444 120.500 -0.247 0.000 2.778 159 R HA 0.725 5.067 4.340 0.003 0.000 0.277 159 R C 0.372 176.541 176.300 -0.217 0.000 0.977 159 R CA -0.746 55.096 56.100 -0.431 0.000 0.950 159 R CB 1.320 31.035 30.300 -0.975 0.000 1.165 159 R HN 0.056 nan 8.270 nan 0.000 0.474 160 I N 0.922 121.417 120.570 -0.125 0.000 2.382 160 I HA 0.382 4.554 4.170 0.003 0.000 0.285 160 I C 0.478 176.716 176.117 0.202 0.000 1.007 160 I CA -0.627 60.698 61.300 0.042 0.000 1.142 160 I CB 2.060 40.100 38.000 0.066 0.000 1.289 160 I HN 0.573 nan 8.210 nan 0.000 0.453 161 G N 3.165 112.089 108.800 0.207 0.000 2.420 161 G HA2 0.423 4.385 3.960 0.003 0.000 0.331 161 G HA3 0.423 4.385 3.960 0.003 0.000 0.331 161 G C -0.652 174.327 174.900 0.133 0.000 1.168 161 G CA -0.426 44.831 45.100 0.262 0.000 0.936 161 G HN 0.479 nan 8.290 nan 0.000 0.479 162 S N 0.461 116.223 115.700 0.104 0.000 2.549 162 S HA 0.386 4.857 4.470 0.003 0.000 0.279 162 S C 1.758 176.268 174.600 -0.150 0.000 1.321 162 S CA 0.225 58.397 58.200 -0.046 0.000 1.054 162 S CB 0.940 64.065 63.200 -0.125 0.000 0.899 162 S HN 1.139 nan 8.310 nan 0.000 0.497 163 A N 4.717 127.389 122.820 -0.247 0.000 2.024 163 A HA -0.116 4.205 4.320 0.003 0.000 0.220 163 A C 2.061 179.482 177.584 -0.272 0.000 1.164 163 A CA 1.892 53.792 52.037 -0.227 0.000 0.643 163 A CB -0.558 18.319 19.000 -0.205 0.000 0.806 163 A HN 0.870 nan 8.150 nan 0.000 0.451 164 R N -1.572 118.553 120.500 -0.625 0.000 2.193 164 R HA 0.013 4.354 4.340 0.003 0.000 0.213 164 R C 1.247 177.110 176.300 -0.728 0.000 1.055 164 R CA 1.599 57.230 56.100 -0.781 0.000 0.995 164 R CB -0.551 29.300 30.300 -0.750 0.000 0.893 164 R HN 0.679 nan 8.270 nan 0.000 0.459 165 Y N -1.740 118.357 120.300 -0.338 0.000 2.607 165 Y HA 0.279 4.830 4.550 0.003 0.000 0.276 165 Y C 0.462 176.246 175.900 -0.192 0.000 1.117 165 Y CA -1.157 56.769 58.100 -0.290 0.000 1.273 165 Y CB 0.367 38.725 38.460 -0.169 0.000 1.282 165 Y HN -0.075 nan 8.280 nan 0.000 0.514 166 I N 1.167 121.793 120.570 0.094 0.000 2.692 166 I HA 0.058 4.229 4.170 0.003 0.000 0.284 166 I C 0.321 176.581 176.117 0.239 0.000 1.159 166 I CA 1.063 62.465 61.300 0.170 0.000 1.423 166 I CB 0.896 39.025 38.000 0.215 0.000 1.380 166 I HN 0.001 nan 8.210 nan 0.000 0.580 167 T N 6.175 120.877 114.554 0.248 0.000 2.889 167 T HA 0.290 4.641 4.350 0.003 0.000 0.315 167 T C -1.008 173.681 174.700 -0.018 0.000 1.291 167 T CA -0.980 61.239 62.100 0.198 0.000 1.028 167 T CB 0.813 69.757 68.868 0.126 0.000 1.235 167 T HN 0.647 nan 8.240 nan 0.000 0.491 168 K N 2.481 122.734 120.400 -0.244 0.000 2.315 168 K HA 0.273 4.595 4.320 0.003 0.000 0.291 168 K C 1.319 177.734 176.600 -0.308 0.000 1.074 168 K CA 0.217 56.085 56.287 -0.699 0.000 0.936 168 K CB 0.272 32.396 32.500 -0.626 0.000 1.049 168 K HN 0.747 nan 8.250 nan 0.000 0.471 169 T N 0.573 114.972 114.554 -0.257 0.000 3.065 169 T HA 0.053 4.405 4.350 0.003 0.000 0.252 169 T C 0.450 175.085 174.700 -0.109 0.000 1.099 169 T CA -0.145 61.878 62.100 -0.129 0.000 1.063 169 T CB 0.044 68.863 68.868 -0.081 0.000 0.948 169 T HN 0.444 nan 8.240 nan 0.000 0.506 170 N N -0.190 118.425 118.700 -0.140 0.000 2.249 170 N HA 0.548 5.289 4.740 0.003 0.000 0.296 170 N C 0.906 176.361 175.510 -0.093 0.000 1.051 170 N CA 0.107 53.103 53.050 -0.090 0.000 0.815 170 N CB 2.198 40.648 38.487 -0.062 0.000 1.487 170 N HN 0.081 nan 8.380 nan 0.000 0.475 171 A N 1.895 124.679 122.820 -0.059 0.000 1.972 171 A HA -0.047 4.275 4.320 0.003 0.000 0.219 171 A C 1.030 178.601 177.584 -0.022 0.000 1.169 171 A CA 1.764 53.774 52.037 -0.044 0.000 0.635 171 A CB -0.021 18.959 19.000 -0.034 0.000 0.810 171 A HN 0.613 nan 8.150 nan 0.000 0.446 172 S N -1.382 114.312 115.700 -0.010 0.000 2.993 172 S HA 0.144 4.615 4.470 0.003 0.000 0.257 172 S C 0.274 174.891 174.600 0.028 0.000 0.997 172 S CA 0.139 58.350 58.200 0.020 0.000 1.191 172 S CB 0.219 63.434 63.200 0.025 0.000 1.143 172 S HN 0.729 nan 8.310 nan 0.000 0.655 173 T N -0.096 114.465 114.554 0.012 0.000 2.934 173 T HA 0.603 4.955 4.350 0.003 0.000 0.283 173 T C 1.223 175.950 174.700 0.045 0.000 1.005 173 T CA -0.799 61.316 62.100 0.024 0.000 1.041 173 T CB 0.832 69.708 68.868 0.014 0.000 1.042 173 T HN 0.030 nan 8.240 nan 0.000 0.505 174 L N 0.754 122.009 121.223 0.053 0.000 2.141 174 L HA -0.014 4.327 4.340 0.003 0.000 0.209 174 L C 1.937 178.866 176.870 0.099 0.000 1.094 174 L CA 1.311 56.196 54.840 0.075 0.000 0.763 174 L CB -0.394 41.697 42.059 0.052 0.000 0.908 174 L HN 0.820 nan 8.230 nan 0.000 0.437 175 D N -2.130 118.317 120.400 0.078 0.000 2.395 175 D HA -0.081 4.561 4.640 0.003 0.000 0.226 175 D C 1.637 177.996 176.300 0.098 0.000 1.146 175 D CA 0.282 54.341 54.000 0.098 0.000 0.830 175 D CB 0.074 40.918 40.800 0.074 0.000 0.958 175 D HN 0.008 nan 8.370 nan 0.000 0.501 176 T N -0.240 114.344 114.554 0.050 0.000 2.759 176 T HA -0.142 4.210 4.350 0.003 0.000 0.269 176 T C 0.334 174.944 174.700 -0.150 0.000 1.042 176 T CA 0.697 62.744 62.100 -0.089 0.000 1.140 176 T CB -0.480 68.259 68.868 -0.215 0.000 0.864 176 T HN 0.090 nan 8.240 nan 0.000 0.455 177 F N 2.714 122.722 119.950 0.098 0.000 2.471 177 F HA 0.462 4.991 4.527 0.003 0.000 0.365 177 F C 1.008 176.929 175.800 0.203 0.000 1.095 177 F CA -0.152 57.925 58.000 0.128 0.000 1.174 177 F CB 0.425 39.503 39.000 0.131 0.000 1.105 177 F HN 0.001 nan 8.300 nan 0.000 0.535 178 R N 1.837 122.470 120.500 0.222 0.000 2.734 178 R HA 0.800 5.142 4.340 0.003 0.000 0.271 178 R C -1.444 174.823 176.300 -0.055 0.000 1.021 178 R CA -1.354 54.786 56.100 0.068 0.000 0.893 178 R CB 1.971 32.282 30.300 0.018 0.000 1.244 178 R HN 0.496 nan 8.270 nan 0.000 0.464 179 A N 1.573 124.247 122.820 -0.244 0.000 2.763 179 A HA 0.269 4.590 4.320 0.003 0.000 0.325 179 A C 0.053 177.490 177.584 -0.245 0.000 1.209 179 A CA -0.728 51.191 52.037 -0.195 0.000 0.764 179 A CB 0.145 19.041 19.000 -0.174 0.000 1.120 179 A HN 0.758 nan 8.150 nan 0.000 0.463 180 N N 0.980 119.576 118.700 -0.172 0.000 2.060 180 N HA -0.181 4.560 4.740 0.003 0.000 0.195 180 N C 0.994 176.407 175.510 -0.160 0.000 1.028 180 N CA 1.759 54.719 53.050 -0.149 0.000 0.861 180 N CB 0.240 38.667 38.487 -0.101 0.000 1.029 180 N HN 0.715 nan 8.380 nan 0.000 0.428 181 E N 0.398 120.489 120.200 -0.181 0.000 2.340 181 E HA -0.016 4.336 4.350 0.003 0.000 0.194 181 E C 0.867 177.317 176.600 -0.250 0.000 0.996 181 E CA 0.474 56.762 56.400 -0.187 0.000 0.869 181 E CB 0.189 29.786 29.700 -0.172 0.000 0.835 181 E HN 0.453 nan 8.360 nan 0.000 0.493 182 E N -0.081 119.912 120.200 -0.345 0.000 2.489 182 E HA 0.242 4.594 4.350 0.003 0.000 0.204 182 E C 0.809 177.256 176.600 -0.255 0.000 1.006 182 E CA 0.440 56.581 56.400 -0.432 0.000 0.936 182 E CB 0.713 29.823 29.700 -0.983 0.000 1.002 182 E HN 0.202 nan 8.360 nan 0.000 0.488 183 G N 0.428 109.070 108.800 -0.264 0.000 2.749 183 G HA2 -0.306 3.656 3.960 0.003 0.000 0.242 183 G HA3 -0.306 3.656 3.960 0.003 0.000 0.242 183 G C -0.732 174.009 174.900 -0.263 0.000 1.364 183 G CA -0.406 44.529 45.100 -0.276 0.000 0.888 183 G HN 0.186 nan 8.290 nan 0.000 0.566 184 Y N -0.644 119.692 120.300 0.060 0.000 2.376 184 Y HA 0.543 5.094 4.550 0.003 0.000 0.325 184 Y C 1.835 177.805 175.900 0.117 0.000 1.199 184 Y CA -0.850 57.303 58.100 0.088 0.000 1.206 184 Y CB 1.291 39.792 38.460 0.069 0.000 1.229 184 Y HN 0.386 nan 8.280 nan 0.000 0.480 185 L N 1.410 122.828 121.223 0.325 0.000 2.141 185 L HA 0.070 4.412 4.340 0.003 0.000 0.209 185 L C 1.035 178.108 176.870 0.338 0.000 1.094 185 L CA 1.154 56.173 54.840 0.298 0.000 0.763 185 L CB -0.409 41.825 42.059 0.293 0.000 0.908 185 L HN 0.871 nan 8.230 nan 0.000 0.437 186 G N -1.201 107.750 108.800 0.252 0.000 2.488 186 G HA2 0.484 4.446 3.960 0.003 0.000 0.301 186 G HA3 0.484 4.446 3.960 0.003 0.000 0.301 186 G C -1.723 173.175 174.900 -0.004 0.000 1.339 186 G CA 0.114 45.276 45.100 0.104 0.000 0.803 186 G HN -0.120 nan 8.290 nan 0.000 0.482 187 V N -2.589 117.296 119.914 -0.048 0.000 3.130 187 V HA 0.888 5.010 4.120 0.003 0.000 0.310 187 V C -0.970 175.108 176.094 -0.027 0.000 1.158 187 V CA -1.275 60.978 62.300 -0.078 0.000 1.029 187 V CB 1.874 33.651 31.823 -0.077 0.000 1.057 187 V HN 0.825 nan 8.190 nan 0.000 0.436 188 I N 3.486 124.033 120.570 -0.039 0.000 2.439 188 I HA 0.615 4.787 4.170 0.003 0.000 0.283 188 I C -1.056 175.079 176.117 0.030 0.000 1.023 188 I CA -0.315 60.986 61.300 0.002 0.000 1.100 188 I CB 1.682 39.651 38.000 -0.051 0.000 1.238 188 I HN 0.401 nan 8.210 nan 0.000 0.445 189 I N 4.537 125.180 120.570 0.122 0.000 2.619 189 I HA 0.386 4.558 4.170 0.003 0.000 0.292 189 I C 0.917 177.107 176.117 0.123 0.000 1.100 189 I CA -0.598 60.749 61.300 0.079 0.000 1.043 189 I CB 1.571 39.573 38.000 0.004 0.000 1.239 189 I HN 0.813 nan 8.210 nan 0.000 0.420 190 G N 5.883 114.718 108.800 0.058 0.000 2.305 190 G HA2 -0.317 3.645 3.960 0.003 0.000 0.287 190 G HA3 -0.317 3.645 3.960 0.003 0.000 0.287 190 G C 0.566 175.489 174.900 0.039 0.000 1.036 190 G CA 0.585 45.716 45.100 0.051 0.000 0.887 190 G HN 0.822 nan 8.290 nan 0.000 0.505 191 N N -2.004 116.708 118.700 0.021 0.000 2.741 191 N HA -0.198 4.544 4.740 0.003 0.000 0.250 191 N C 0.380 175.875 175.510 -0.024 0.000 1.115 191 N CA 2.003 55.050 53.050 -0.004 0.000 0.724 191 N CB -0.638 37.845 38.487 -0.007 0.000 1.090 191 N HN 1.085 nan 8.380 nan 0.000 0.558 192 R N 0.440 120.930 120.500 -0.016 0.000 2.628 192 R HA 0.590 4.931 4.340 0.003 0.000 0.288 192 R C -0.590 175.596 176.300 -0.190 0.000 0.980 192 R CA -0.588 55.433 56.100 -0.131 0.000 0.891 192 R CB 1.211 31.400 30.300 -0.184 0.000 1.188 192 R HN 0.058 nan 8.270 nan 0.000 0.450 193 I N 4.197 124.585 120.570 -0.302 0.000 2.365 193 I HA 0.225 4.397 4.170 0.003 0.000 0.291 193 I C -0.891 174.936 176.117 -0.482 0.000 1.004 193 I CA -0.549 60.554 61.300 -0.328 0.000 1.311 193 I CB 1.001 38.784 38.000 -0.360 0.000 1.401 193 I HN 0.586 nan 8.210 nan 0.000 0.491 194 Y N 5.774 125.938 120.300 -0.227 0.000 2.464 194 Y HA 0.359 4.910 4.550 0.003 0.000 0.326 194 Y C -0.626 175.193 175.900 -0.135 0.000 0.969 194 Y CA -0.677 57.352 58.100 -0.118 0.000 1.270 194 Y CB 0.664 39.087 38.460 -0.062 0.000 1.103 194 Y HN 0.352 nan 8.280 nan 0.000 0.491 195 Y N 2.846 123.215 120.300 0.114 0.000 2.336 195 Y HA 0.140 4.692 4.550 0.003 0.000 0.335 195 Y C 1.100 177.065 175.900 0.108 0.000 1.046 195 Y CA -0.209 57.949 58.100 0.097 0.000 1.198 195 Y CB 1.167 39.662 38.460 0.058 0.000 1.182 195 Y HN 0.654 nan 8.280 nan 0.000 0.502 196 Q N 1.483 121.459 119.800 0.293 0.000 2.387 196 Q HA 0.191 4.532 4.340 0.003 0.000 0.212 196 Q C -0.207 175.894 176.000 0.167 0.000 0.925 196 Q CA 0.396 56.318 55.803 0.198 0.000 0.901 196 Q CB 0.671 29.511 28.738 0.170 0.000 1.020 196 Q HN 0.561 nan 8.270 nan 0.000 0.545 197 N N 0.324 119.136 118.700 0.187 0.000 2.455 197 N HA 0.425 5.166 4.740 0.003 0.000 0.278 197 N C -1.245 174.343 175.510 0.129 0.000 1.291 197 N CA -0.520 52.615 53.050 0.143 0.000 0.780 197 N CB 2.021 40.593 38.487 0.142 0.000 1.520 197 N HN -0.070 nan 8.380 nan 0.000 0.486 198 R N 0.763 121.324 120.500 0.103 0.000 2.476 198 R HA 0.421 4.763 4.340 0.003 0.000 0.305 198 R C -0.235 176.141 176.300 0.125 0.000 0.965 198 R CA -0.721 55.430 56.100 0.085 0.000 0.867 198 R CB 2.143 32.474 30.300 0.051 0.000 1.176 198 R HN 0.575 nan 8.270 nan 0.000 0.447 199 I N 2.381 123.038 120.570 0.146 0.000 2.683 199 I HA -0.107 4.065 4.170 0.003 0.000 0.286 199 I C 0.167 176.384 176.117 0.167 0.000 1.175 199 I CA 0.625 62.034 61.300 0.182 0.000 1.429 199 I CB 0.472 38.523 38.000 0.085 0.000 1.371 199 I HN 0.572 nan 8.210 nan 0.000 0.569 200 D N 8.205 128.707 120.400 0.170 0.000 3.057 200 D HA 0.215 4.857 4.640 0.003 0.000 0.246 200 D C -0.796 175.563 176.300 0.098 0.000 1.238 200 D CA 0.086 54.154 54.000 0.113 0.000 0.949 200 D CB 0.020 40.878 40.800 0.098 0.000 1.086 200 D HN 0.312 nan 8.370 nan 0.000 0.487 201 K N 0.126 120.581 120.400 0.092 0.000 2.509 201 K HA 0.400 4.721 4.320 0.003 0.000 0.266 201 K C -0.273 176.303 176.600 -0.041 0.000 0.987 201 K CA -0.833 55.480 56.287 0.042 0.000 0.868 201 K CB 1.556 34.115 32.500 0.099 0.000 1.421 201 K HN 0.061 nan 8.250 nan 0.000 0.444 202 L N 2.023 123.100 121.223 -0.244 0.000 2.417 202 L HA 0.327 4.668 4.340 0.003 0.000 0.268 202 L C 0.121 176.863 176.870 -0.214 0.000 1.158 202 L CA 0.040 54.618 54.840 -0.437 0.000 0.819 202 L CB 0.192 41.717 42.059 -0.890 0.000 1.112 202 L HN 0.795 nan 8.230 nan 0.000 0.458 203 H N -1.365 117.604 119.070 -0.169 0.000 2.904 203 H HA 0.295 4.853 4.556 0.003 0.000 0.290 203 H C 0.216 175.435 175.328 -0.182 0.000 1.437 203 H CA -0.510 55.386 56.048 -0.254 0.000 1.147 203 H CB 0.223 29.570 29.762 -0.692 0.000 1.824 203 H HN 0.669 nan 8.280 nan 0.000 0.505 204 T N -1.999 112.570 114.554 0.026 0.000 8.188 204 T HA -0.419 3.933 4.350 0.003 0.000 0.253 204 T C 1.871 176.566 174.700 -0.009 0.000 1.618 204 T CA 4.190 66.314 62.100 0.040 0.000 1.500 204 T CB -2.482 66.467 68.868 0.136 0.000 1.763 204 T HN 1.642 nan 8.240 nan 0.000 0.450 205 T N -0.351 114.192 114.554 -0.017 0.000 3.025 205 T HA -0.010 4.342 4.350 0.003 0.000 0.270 205 T C 1.674 176.328 174.700 -0.078 0.000 1.126 205 T CA 1.321 63.395 62.100 -0.043 0.000 1.105 205 T CB -0.295 68.552 68.868 -0.035 0.000 0.884 205 T HN 0.628 nan 8.240 nan 0.000 0.522 206 R N 0.846 121.269 120.500 -0.128 0.000 2.432 206 R HA 0.379 4.721 4.340 0.003 0.000 0.260 206 R C 0.652 176.902 176.300 -0.083 0.000 0.935 206 R CA -0.054 55.964 56.100 -0.138 0.000 1.080 206 R CB 0.265 30.430 30.300 -0.224 0.000 1.155 206 R HN 0.432 nan 8.270 nan 0.000 0.531 207 S N 0.503 116.192 115.700 -0.018 0.000 2.562 207 S HA 0.161 4.633 4.470 0.003 0.000 0.275 207 S C 1.380 175.920 174.600 -0.100 0.000 1.281 207 S CA -0.570 57.685 58.200 0.090 0.000 1.045 207 S CB 1.428 64.722 63.200 0.156 0.000 0.962 207 S HN 0.098 nan 8.310 nan 0.000 0.503 208 V N 2.551 122.272 119.914 -0.322 0.000 3.623 208 V HA 0.396 4.517 4.120 0.003 0.000 0.271 208 V C 0.301 176.057 176.094 -0.565 0.000 1.248 208 V CA 0.345 62.382 62.300 -0.439 0.000 1.156 208 V CB -1.231 30.300 31.823 -0.487 0.000 0.870 208 V HN 0.743 nan 8.190 nan 0.000 0.453 209 F N 2.419 122.204 119.950 -0.275 0.000 2.661 209 F HA 0.417 4.946 4.527 0.003 0.000 0.356 209 F C 0.635 176.305 175.800 -0.217 0.000 1.244 209 F CA -0.421 57.389 58.000 -0.316 0.000 1.290 209 F CB -0.361 38.343 39.000 -0.493 0.000 1.677 209 F HN 0.096 nan 8.300 nan 0.000 0.649 210 D N 1.596 121.976 120.400 -0.033 0.000 2.277 210 D HA 0.230 4.872 4.640 0.003 0.000 0.249 210 D C 0.480 176.786 176.300 0.011 0.000 1.134 210 D CA -0.149 53.844 54.000 -0.013 0.000 0.863 210 D CB 1.597 42.385 40.800 -0.021 0.000 1.143 210 D HN 0.232 nan 8.370 nan 0.000 0.458 211 V N 1.585 121.516 119.914 0.028 0.000 3.252 211 V HA 0.304 4.425 4.120 0.003 0.000 0.320 211 V C 1.609 177.747 176.094 0.074 0.000 1.459 211 V CA -0.343 61.991 62.300 0.057 0.000 1.095 211 V CB -0.194 31.680 31.823 0.085 0.000 0.997 211 V HN 0.375 nan 8.190 nan 0.000 0.469 212 R N 1.814 122.348 120.500 0.057 0.000 2.200 212 R HA -0.004 4.338 4.340 0.003 0.000 0.234 212 R C 1.817 178.148 176.300 0.051 0.000 1.127 212 R CA 1.544 57.678 56.100 0.057 0.000 0.989 212 R CB -0.195 30.130 30.300 0.042 0.000 0.869 212 R HN 0.653 nan 8.270 nan 0.000 0.459 213 G N 0.159 108.986 108.800 0.045 0.000 3.609 213 G HA2 0.274 4.236 3.960 0.003 0.000 0.280 213 G HA3 0.274 4.236 3.960 0.003 0.000 0.280 213 G C -0.052 174.875 174.900 0.046 0.000 1.155 213 G CA -0.313 44.811 45.100 0.040 0.000 0.876 213 G HN -0.021 nan 8.290 nan 0.000 0.535 214 L N -0.390 120.868 121.223 0.059 0.000 2.323 214 L HA 0.551 4.892 4.340 0.003 0.000 0.265 214 L C 1.069 177.978 176.870 0.065 0.000 1.012 214 L CA -0.771 54.107 54.840 0.064 0.000 0.820 214 L CB 2.441 44.548 42.059 0.080 0.000 1.334 214 L HN 0.117 nan 8.230 nan 0.000 0.427 215 T N -4.043 110.544 114.554 0.056 0.000 3.058 215 T HA 0.212 4.564 4.350 0.003 0.000 0.278 215 T C 0.222 174.950 174.700 0.047 0.000 0.974 215 T CA 0.113 62.242 62.100 0.049 0.000 0.893 215 T CB 0.282 69.172 68.868 0.037 0.000 1.138 215 T HN 0.588 nan 8.240 nan 0.000 0.529 216 S N 0.488 116.221 115.700 0.055 0.000 2.579 216 S HA 0.816 5.288 4.470 0.003 0.000 0.272 216 S C -1.486 173.156 174.600 0.070 0.000 1.141 216 S CA -0.998 57.234 58.200 0.054 0.000 0.843 216 S CB 1.751 64.977 63.200 0.044 0.000 1.122 216 S HN 0.281 nan 8.310 nan 0.000 0.468 217 L N 0.688 121.954 121.223 0.071 0.000 2.354 217 L HA 0.635 4.977 4.340 0.003 0.000 0.264 217 L C -2.670 174.243 176.870 0.072 0.000 1.008 217 L CA -2.612 52.279 54.840 0.086 0.000 0.819 217 L CB 2.242 44.373 42.059 0.120 0.000 1.339 217 L HN 0.461 nan 8.230 nan 0.000 0.420 218 P HA 0.034 nan 4.420 nan 0.000 0.267 218 P C -1.061 176.279 177.300 0.066 0.000 1.200 218 P CA -0.099 63.040 63.100 0.066 0.000 0.772 218 P CB 0.392 32.133 31.700 0.068 0.000 0.855 219 K N 1.815 122.252 120.400 0.062 0.000 2.297 219 K HA 0.356 4.677 4.320 0.003 0.000 0.286 219 K C -0.810 175.828 176.600 0.063 0.000 1.053 219 K CA -0.319 56.005 56.287 0.061 0.000 0.940 219 K CB 0.623 33.160 32.500 0.061 0.000 1.019 219 K HN 0.202 nan 8.250 nan 0.000 0.475 220 V N 3.828 123.780 119.914 0.063 0.000 2.569 220 V HA 0.192 4.314 4.120 0.003 0.000 0.301 220 V C -0.651 175.476 176.094 0.055 0.000 1.044 220 V CA -0.998 61.341 62.300 0.065 0.000 0.874 220 V CB 1.998 33.869 31.823 0.080 0.000 1.002 220 V HN 0.708 nan 8.190 nan 0.000 0.424 221 D N 3.391 123.818 120.400 0.044 0.000 2.340 221 D HA 0.664 5.306 4.640 0.003 0.000 0.243 221 D C -0.555 175.764 176.300 0.031 0.000 0.988 221 D CA -0.270 53.747 54.000 0.027 0.000 0.959 221 D CB 2.681 43.484 40.800 0.004 0.000 1.226 221 D HN 0.343 nan 8.370 nan 0.000 0.509 222 I N 1.368 121.956 120.570 0.029 0.000 2.406 222 I HA 0.322 4.494 4.170 0.003 0.000 0.290 222 I C -0.544 175.597 176.117 0.040 0.000 0.999 222 I CA -0.638 60.692 61.300 0.050 0.000 1.124 222 I CB 1.457 39.497 38.000 0.068 0.000 1.289 222 I HN 0.008 nan 8.210 nan 0.000 0.441 223 L N 5.941 127.193 121.223 0.048 0.000 2.341 223 L HA 0.457 4.799 4.340 0.003 0.000 0.278 223 L C -0.772 176.221 176.870 0.206 0.000 1.005 223 L CA -0.867 53.999 54.840 0.045 0.000 0.818 223 L CB 1.775 43.707 42.059 -0.213 0.000 1.259 223 L HN 0.424 nan 8.230 nan 0.000 0.418 224 Y N 1.053 121.417 120.300 0.108 0.000 2.301 224 Y HA 0.495 5.046 4.550 0.002 0.000 0.328 224 Y C 0.714 176.813 175.900 0.332 0.000 1.242 224 Y CA -0.039 58.156 58.100 0.158 0.000 1.323 224 Y CB 1.660 40.203 38.460 0.137 0.000 1.266 224 Y HN 0.537 nan 8.280 nan 0.000 0.527 225 G N 3.821 112.585 108.800 -0.059 0.000 2.416 225 G HA2 0.542 4.503 3.960 0.003 0.000 0.324 225 G HA3 0.542 4.503 3.960 0.003 0.000 0.324 225 G C -2.113 172.917 174.900 0.217 0.000 1.194 225 G CA -0.412 44.750 45.100 0.104 0.000 0.922 225 G HN 0.691 nan 8.290 nan 0.000 0.467 226 Y N -1.684 118.673 120.300 0.094 0.000 2.814 226 Y HA 0.475 5.027 4.550 0.002 0.000 0.348 226 Y C -0.374 175.581 175.900 0.091 0.000 1.245 226 Y CA -1.615 56.544 58.100 0.098 0.000 1.086 226 Y CB 0.466 39.038 38.460 0.187 0.000 1.373 226 Y HN 0.511 nan 8.280 nan 0.000 0.451 227 Q N 1.839 121.752 119.800 0.188 0.000 2.315 227 Q HA 0.116 4.458 4.340 0.003 0.000 0.289 227 Q C -0.588 175.433 176.000 0.034 0.000 1.044 227 Q CA 1.371 57.223 55.803 0.082 0.000 0.920 227 Q CB 0.081 28.885 28.738 0.111 0.000 1.214 227 Q HN 0.760 nan 8.270 nan 0.000 0.392 228 D N 0.787 121.159 120.400 -0.045 0.000 3.076 228 D HA -0.139 4.503 4.640 0.003 0.000 0.218 228 D C -0.693 175.489 176.300 -0.197 0.000 1.156 228 D CA 1.222 55.193 54.000 -0.049 0.000 0.921 228 D CB -0.944 39.892 40.800 0.060 0.000 1.113 228 D HN 0.756 nan 8.370 nan 0.000 0.418 229 D N 0.790 120.882 120.400 -0.513 0.000 2.493 229 D HA 0.138 4.779 4.640 0.003 0.000 0.240 229 D C -2.122 174.020 176.300 -0.263 0.000 1.142 229 D CA -0.737 52.811 54.000 -0.753 0.000 0.872 229 D CB 0.317 40.647 40.800 -0.783 0.000 1.173 229 D HN 0.124 nan 8.370 nan 0.000 0.467 230 P HA 0.114 nan 4.420 nan 0.000 0.284 230 P C 0.248 177.488 177.300 -0.101 0.000 1.253 230 P CA -0.410 62.606 63.100 -0.140 0.000 0.800 230 P CB 1.503 33.035 31.700 -0.280 0.000 0.961 231 E N 2.559 122.759 120.200 0.000 0.000 2.208 231 E HA -0.188 4.163 4.350 0.003 0.000 0.193 231 E C 1.524 178.207 176.600 0.138 0.000 0.988 231 E CA 0.732 57.171 56.400 0.065 0.000 0.828 231 E CB -0.461 29.248 29.700 0.015 0.000 0.763 231 E HN 0.582 nan 8.360 nan 0.000 0.478 232 Y N -0.467 119.908 120.300 0.126 0.000 2.333 232 Y HA -0.106 4.445 4.550 0.002 0.000 0.290 232 Y C 1.720 177.686 175.900 0.110 0.000 1.144 232 Y CA 0.673 58.837 58.100 0.106 0.000 1.228 232 Y CB -0.400 38.105 38.460 0.073 0.000 0.985 232 Y HN -0.034 nan 8.280 nan 0.000 0.542 233 L N -0.815 120.194 121.223 -0.357 0.000 2.141 233 L HA -0.172 4.170 4.340 0.003 0.000 0.209 233 L C 2.015 178.815 176.870 -0.117 0.000 1.094 233 L CA 1.269 55.965 54.840 -0.239 0.000 0.763 233 L CB -0.602 41.222 42.059 -0.392 0.000 0.908 233 L HN 0.254 nan 8.230 nan 0.000 0.437 234 Y N -0.058 120.211 120.300 -0.051 0.000 2.220 234 Y HA -0.209 4.342 4.550 0.003 0.000 0.291 234 Y C 2.495 178.415 175.900 0.034 0.000 1.129 234 Y CA 1.039 59.132 58.100 -0.011 0.000 1.161 234 Y CB -0.370 38.066 38.460 -0.041 0.000 0.997 234 Y HN 0.186 nan 8.280 nan 0.000 0.522 235 D N -0.091 120.439 120.400 0.216 0.000 2.123 235 D HA -0.193 4.449 4.640 0.003 0.000 0.196 235 D C 2.260 178.662 176.300 0.170 0.000 0.992 235 D CA 1.475 55.578 54.000 0.171 0.000 0.833 235 D CB -0.447 40.455 40.800 0.170 0.000 0.954 235 D HN 0.358 nan 8.370 nan 0.000 0.455 236 A N 1.290 124.221 122.820 0.184 0.000 1.877 236 A HA -0.053 4.269 4.320 0.003 0.000 0.216 236 A C 2.370 180.076 177.584 0.203 0.000 1.186 236 A CA 2.308 54.467 52.037 0.202 0.000 0.620 236 A CB -0.750 18.345 19.000 0.159 0.000 0.822 236 A HN 0.242 nan 8.150 nan 0.000 0.443 237 A N 0.034 122.914 122.820 0.100 0.000 1.877 237 A HA -0.111 4.211 4.320 0.003 0.000 0.216 237 A C 2.134 179.796 177.584 0.130 0.000 1.186 237 A CA 1.599 53.684 52.037 0.080 0.000 0.620 237 A CB -0.681 18.323 19.000 0.006 0.000 0.822 237 A HN 0.511 nan 8.150 nan 0.000 0.443 238 I N -0.597 120.046 120.570 0.122 0.000 2.163 238 I HA -0.344 3.828 4.170 0.003 0.000 0.243 238 I C 2.733 178.910 176.117 0.099 0.000 1.085 238 I CA 1.772 63.135 61.300 0.104 0.000 1.347 238 I CB -0.563 37.495 38.000 0.097 0.000 1.044 238 I HN 0.425 nan 8.210 nan 0.000 0.408 239 Q N -0.274 119.597 119.800 0.119 0.000 2.297 239 Q HA -0.215 4.127 4.340 0.003 0.000 0.208 239 Q C 1.075 177.051 176.000 -0.039 0.000 0.981 239 Q CA 1.236 57.071 55.803 0.054 0.000 0.876 239 Q CB -0.144 28.638 28.738 0.073 0.000 0.921 239 Q HN 0.606 nan 8.270 nan 0.000 0.446 240 H N -1.298 117.795 119.070 0.037 0.000 2.537 240 H HA 0.239 4.797 4.556 0.003 0.000 0.295 240 H C 0.715 176.061 175.328 0.030 0.000 1.054 240 H CA 0.447 56.514 56.048 0.032 0.000 1.156 240 H CB 0.338 30.118 29.762 0.031 0.000 1.468 240 H HN 0.353 nan 8.280 nan 0.000 0.551 241 G N 0.834 109.684 108.800 0.084 0.000 2.198 241 G HA2 -0.305 3.656 3.960 0.003 0.000 0.260 241 G HA3 -0.305 3.656 3.960 0.003 0.000 0.260 241 G C 0.467 175.410 174.900 0.073 0.000 1.025 241 G CA 0.335 45.473 45.100 0.064 0.000 0.769 241 G HN 0.504 nan 8.290 nan 0.000 0.507 242 V N -2.771 117.193 119.914 0.084 0.000 2.740 242 V HA 0.563 4.684 4.120 0.003 0.000 0.303 242 V C 1.310 177.441 176.094 0.063 0.000 1.054 242 V CA 0.202 62.545 62.300 0.071 0.000 1.106 242 V CB 1.271 33.134 31.823 0.067 0.000 0.957 242 V HN 0.085 nan 8.190 nan 0.000 0.486 243 K N 2.903 123.339 120.400 0.061 0.000 2.352 243 K HA 0.347 4.668 4.320 0.003 0.000 0.194 243 K C 0.650 177.286 176.600 0.059 0.000 1.038 243 K CA 1.013 57.334 56.287 0.058 0.000 1.023 243 K CB 0.752 33.288 32.500 0.059 0.000 0.840 243 K HN 1.018 nan 8.250 nan 0.000 0.519 244 G N 0.548 109.386 108.800 0.063 0.000 2.733 244 G HA2 0.636 4.598 3.960 0.003 0.000 0.297 244 G HA3 0.636 4.598 3.960 0.003 0.000 0.297 244 G C -1.390 173.548 174.900 0.062 0.000 1.422 244 G CA -0.597 44.541 45.100 0.063 0.000 0.942 244 G HN -0.017 nan 8.290 nan 0.000 0.510 245 I N 1.158 121.766 120.570 0.063 0.000 2.466 245 I HA 0.354 4.526 4.170 0.003 0.000 0.289 245 I C -0.484 175.682 176.117 0.081 0.000 1.026 245 I CA -1.054 60.285 61.300 0.065 0.000 1.078 245 I CB 2.392 40.436 38.000 0.073 0.000 1.249 245 I HN 0.123 nan 8.210 nan 0.000 0.429 246 V N 6.587 126.554 119.914 0.088 0.000 2.394 246 V HA 0.204 4.326 4.120 0.003 0.000 0.282 246 V C -0.844 175.342 176.094 0.153 0.000 1.031 246 V CA -0.571 61.793 62.300 0.107 0.000 0.881 246 V CB 1.420 33.306 31.823 0.106 0.000 0.982 246 V HN 0.459 nan 8.190 nan 0.000 0.451 247 Y N 4.943 125.256 120.300 0.021 0.000 2.385 247 Y HA 0.622 5.173 4.550 0.002 0.000 0.341 247 Y C 0.454 176.352 175.900 -0.003 0.000 0.965 247 Y CA -1.461 56.653 58.100 0.022 0.000 1.180 247 Y CB 1.113 39.605 38.460 0.053 0.000 1.139 247 Y HN 0.651 nan 8.280 nan 0.000 0.502 248 A N 6.048 128.680 122.820 -0.313 0.000 3.056 248 A HA 0.495 4.817 4.320 0.003 0.000 0.274 248 A C 0.815 177.873 177.584 -0.877 0.000 1.661 248 A CA 0.172 51.958 52.037 -0.419 0.000 1.363 248 A CB -1.240 17.635 19.000 -0.209 0.000 1.139 248 A HN 0.974 nan 8.150 nan 0.000 0.598 249 G N 0.749 108.844 108.800 -1.175 0.000 2.599 249 G HA2 0.452 4.414 3.960 0.003 0.000 0.264 249 G HA3 0.452 4.414 3.960 0.003 0.000 0.264 249 G C 0.253 174.831 174.900 -0.536 0.000 1.200 249 G CA -0.769 43.543 45.100 -1.313 0.000 0.896 249 G HN 0.601 nan 8.290 nan 0.000 0.536 250 M N 1.247 120.675 119.600 -0.286 0.000 2.239 250 M HA 0.302 4.784 4.480 0.003 0.000 0.348 250 M C 1.487 177.737 176.300 -0.085 0.000 1.239 250 M CA 1.180 56.403 55.300 -0.129 0.000 1.114 250 M CB 0.392 32.981 32.600 -0.018 0.000 1.641 250 M HN 1.047 nan 8.290 nan 0.000 0.453 251 G N 2.269 111.026 108.800 -0.071 0.000 2.652 251 G HA2 -0.305 3.657 3.960 0.003 0.000 0.318 251 G HA3 -0.305 3.657 3.960 0.003 0.000 0.318 251 G C 0.181 175.054 174.900 -0.046 0.000 1.295 251 G CA 0.163 45.236 45.100 -0.044 0.000 0.999 251 G HN 1.116 nan 8.290 nan 0.000 0.548 252 A N 0.727 123.538 122.820 -0.016 0.000 3.118 252 A HA 0.633 4.954 4.320 0.003 0.000 0.256 252 A C 1.895 179.490 177.584 0.018 0.000 1.667 252 A CA 1.304 53.340 52.037 -0.003 0.000 1.338 252 A CB -1.269 17.736 19.000 0.008 0.000 1.127 252 A HN 2.801 nan 8.150 nan 0.000 0.634 253 G N 0.904 109.704 108.800 0.001 0.000 2.225 253 G HA2 -0.248 3.714 3.960 0.003 0.000 0.267 253 G HA3 -0.248 3.714 3.960 0.003 0.000 0.267 253 G C 0.484 175.510 174.900 0.209 0.000 1.024 253 G CA 0.611 45.766 45.100 0.091 0.000 0.784 253 G HN 1.813 nan 8.290 nan 0.000 0.507 254 S N -1.530 114.250 115.700 0.133 0.000 2.572 254 S HA 0.624 5.096 4.470 0.003 0.000 0.279 254 S C 0.189 174.910 174.600 0.202 0.000 1.341 254 S CA -0.015 58.256 58.200 0.118 0.000 1.043 254 S CB 2.458 65.693 63.200 0.058 0.000 0.887 254 S HN 1.195 nan 8.310 nan 0.000 0.516 255 V N 2.325 122.284 119.914 0.075 0.000 2.656 255 V HA 0.596 4.718 4.120 0.003 0.000 0.307 255 V C 0.542 176.608 176.094 -0.047 0.000 1.051 255 V CA -0.751 61.538 62.300 -0.017 0.000 0.893 255 V CB 1.481 33.194 31.823 -0.182 0.000 0.999 255 V HN 1.160 nan 8.190 nan 0.000 0.426 256 S N 2.771 118.436 115.700 -0.059 0.000 2.634 256 S HA 0.273 4.745 4.470 0.003 0.000 0.261 256 S C 1.417 175.955 174.600 -0.103 0.000 1.271 256 S CA 0.054 58.214 58.200 -0.066 0.000 0.985 256 S CB 1.435 64.594 63.200 -0.068 0.000 0.968 256 S HN 1.371 nan 8.310 nan 0.000 0.568 257 V N -0.447 119.417 119.914 -0.083 0.000 2.490 257 V HA -0.124 3.998 4.120 0.003 0.000 0.250 257 V C 2.376 178.397 176.094 -0.121 0.000 1.061 257 V CA 1.598 63.844 62.300 -0.091 0.000 1.064 257 V CB -1.261 30.524 31.823 -0.062 0.000 0.670 257 V HN 0.842 nan 8.190 nan 0.000 0.461 258 R N 1.140 121.565 120.500 -0.124 0.000 2.075 258 R HA 0.140 4.482 4.340 0.003 0.000 0.226 258 R C 2.594 178.739 176.300 -0.259 0.000 1.114 258 R CA 1.230 57.244 56.100 -0.144 0.000 0.972 258 R CB -0.842 29.399 30.300 -0.098 0.000 0.869 258 R HN 0.592 nan 8.270 nan 0.000 0.437 259 G N 1.189 109.820 108.800 -0.282 0.000 2.408 259 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 259 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 259 G C 1.423 175.950 174.900 -0.621 0.000 1.150 259 G CA 0.305 45.107 45.100 -0.496 0.000 0.776 259 G HN 0.225 nan 8.290 nan 0.000 0.542 260 I N 0.857 121.199 120.570 -0.380 0.000 2.315 260 I HA -0.026 4.146 4.170 0.003 0.000 0.248 260 I C 3.022 178.956 176.117 -0.305 0.000 1.117 260 I CA 1.217 62.328 61.300 -0.314 0.000 1.404 260 I CB 0.025 37.908 38.000 -0.195 0.000 1.071 260 I HN 0.210 nan 8.210 nan 0.000 0.419 261 A N 0.369 123.023 122.820 -0.277 0.000 1.902 261 A HA -0.121 4.201 4.320 0.003 0.000 0.217 261 A C 2.347 179.758 177.584 -0.288 0.000 1.181 261 A CA 1.684 53.591 52.037 -0.218 0.000 0.623 261 A CB -1.553 17.353 19.000 -0.156 0.000 0.818 261 A HN 0.503 nan 8.150 nan 0.000 0.443 262 G N -0.619 107.871 108.800 -0.517 0.000 2.418 262 G HA2 -0.213 3.749 3.960 0.003 0.000 0.217 262 G HA3 -0.213 3.749 3.960 0.003 0.000 0.217 262 G C 1.655 176.221 174.900 -0.557 0.000 1.158 262 G CA 1.178 45.858 45.100 -0.699 0.000 0.771 262 G HN 0.467 nan 8.290 nan 0.000 0.545 263 M N -0.187 119.031 119.600 -0.636 0.000 2.117 263 M HA -0.001 4.480 4.480 0.003 0.000 0.262 263 M C 2.763 178.972 176.300 -0.151 0.000 1.065 263 M CA 1.164 56.294 55.300 -0.282 0.000 1.114 263 M CB -0.264 32.169 32.600 -0.279 0.000 1.361 263 M HN 0.112 nan 8.290 nan 0.000 0.408 264 R N 0.219 120.618 120.500 -0.169 0.000 2.096 264 R HA -0.133 4.208 4.340 0.003 0.000 0.235 264 R C 2.153 178.413 176.300 -0.067 0.000 1.127 264 R CA 1.252 57.291 56.100 -0.102 0.000 0.968 264 R CB -0.184 30.055 30.300 -0.102 0.000 0.861 264 R HN 0.159 nan 8.270 nan 0.000 0.440 265 K N 0.335 120.693 120.400 -0.071 0.000 2.057 265 K HA -0.046 4.275 4.320 0.003 0.000 0.206 265 K C 1.936 178.538 176.600 0.004 0.000 1.050 265 K CA 1.432 57.704 56.287 -0.026 0.000 0.935 265 K CB -0.244 32.248 32.500 -0.013 0.000 0.715 265 K HN 0.159 nan 8.250 nan 0.000 0.439 266 A N 0.638 123.467 122.820 0.016 0.000 1.877 266 A HA -0.142 4.179 4.320 0.003 0.000 0.216 266 A C 2.125 179.723 177.584 0.024 0.000 1.186 266 A CA 1.402 53.467 52.037 0.048 0.000 0.620 266 A CB -0.730 18.325 19.000 0.092 0.000 0.822 266 A HN 0.205 nan 8.150 nan 0.000 0.443 267 L N -0.872 120.352 121.223 0.002 0.000 2.083 267 L HA -0.191 4.151 4.340 0.003 0.000 0.209 267 L C 2.662 179.532 176.870 -0.001 0.000 1.083 267 L CA 1.739 56.577 54.840 -0.003 0.000 0.752 267 L CB -0.472 41.575 42.059 -0.019 0.000 0.899 267 L HN 0.574 nan 8.230 nan 0.000 0.433 268 E N 0.324 120.521 120.200 -0.005 0.000 2.153 268 E HA -0.196 4.156 4.350 0.003 0.000 0.194 268 E C 1.369 177.973 176.600 0.006 0.000 0.988 268 E CA 0.836 57.234 56.400 -0.003 0.000 0.811 268 E CB 0.298 29.994 29.700 -0.007 0.000 0.746 268 E HN 0.229 nan 8.360 nan 0.000 0.466 269 K N -0.591 119.817 120.400 0.014 0.000 2.476 269 K HA 0.075 4.397 4.320 0.003 0.000 0.196 269 K C 0.896 177.510 176.600 0.023 0.000 1.025 269 K CA 0.701 57.000 56.287 0.020 0.000 1.138 269 K CB 0.744 33.262 32.500 0.030 0.000 0.860 269 K HN 0.314 nan 8.250 nan 0.000 0.515 270 G N 0.748 109.560 108.800 0.020 0.000 2.157 270 G HA2 -0.242 3.719 3.960 0.003 0.000 0.248 270 G HA3 -0.242 3.719 3.960 0.003 0.000 0.248 270 G C 0.200 175.117 174.900 0.029 0.000 0.979 270 G CA 0.178 45.291 45.100 0.022 0.000 0.650 270 G HN 0.135 nan 8.290 nan 0.000 0.529 271 V N 0.719 120.653 119.914 0.033 0.000 2.607 271 V HA 0.533 4.655 4.120 0.003 0.000 0.289 271 V C 1.005 177.119 176.094 0.033 0.000 1.053 271 V CA -0.671 61.653 62.300 0.040 0.000 0.996 271 V CB 1.880 33.734 31.823 0.053 0.000 0.995 271 V HN 0.194 nan 8.190 nan 0.000 0.476 272 V N 5.119 125.054 119.914 0.035 0.000 2.406 272 V HA 0.272 4.394 4.120 0.003 0.000 0.272 272 V C 0.027 176.132 176.094 0.019 0.000 1.043 272 V CA -0.273 62.040 62.300 0.022 0.000 0.915 272 V CB 1.587 33.428 31.823 0.029 0.000 0.988 272 V HN 0.614 nan 8.190 nan 0.000 0.466 273 V N 6.814 126.730 119.914 0.003 0.000 2.394 273 V HA 0.471 4.593 4.120 0.003 0.000 0.282 273 V C -0.012 176.062 176.094 -0.033 0.000 1.031 273 V CA -0.495 61.810 62.300 0.008 0.000 0.881 273 V CB 1.486 33.314 31.823 0.009 0.000 0.982 273 V HN 0.853 nan 8.190 nan 0.000 0.451 274 M N 6.464 126.047 119.600 -0.028 0.000 2.125 274 M HA 0.497 4.979 4.480 0.003 0.000 0.321 274 M C -0.463 175.841 176.300 0.006 0.000 0.983 274 M CA -0.381 54.854 55.300 -0.109 0.000 0.934 274 M CB 1.119 33.590 32.600 -0.215 0.000 1.542 274 M HN 0.497 nan 8.290 nan 0.000 0.424 275 R N 2.996 123.506 120.500 0.017 0.000 2.196 275 R HA 0.474 4.816 4.340 0.003 0.000 0.340 275 R C -0.217 176.118 176.300 0.059 0.000 1.043 275 R CA -0.266 55.919 56.100 0.142 0.000 0.883 275 R CB 1.023 31.422 30.300 0.164 0.000 1.078 275 R HN 0.844 nan 8.270 nan 0.000 0.462 276 S N 1.223 116.943 115.700 0.034 0.000 2.694 276 S HA 0.496 4.967 4.470 0.003 0.000 0.286 276 S C -0.389 174.147 174.600 -0.107 0.000 1.080 276 S CA -0.407 57.786 58.200 -0.011 0.000 0.953 276 S CB 1.784 64.993 63.200 0.016 0.000 1.313 276 S HN 0.505 nan 8.310 nan 0.000 0.555 277 T N -0.454 114.029 114.554 -0.118 0.000 2.916 277 T HA 0.442 4.794 4.350 0.003 0.000 0.305 277 T C 0.416 175.003 174.700 -0.188 0.000 1.119 277 T CA -0.649 61.345 62.100 -0.178 0.000 1.008 277 T CB 1.275 70.083 68.868 -0.100 0.000 1.129 277 T HN 0.703 nan 8.240 nan 0.000 0.480 278 R N 1.430 121.767 120.500 -0.271 0.000 2.276 278 R HA 0.091 4.433 4.340 0.003 0.000 0.196 278 R C 1.701 177.939 176.300 -0.103 0.000 0.961 278 R CA 1.221 57.174 56.100 -0.246 0.000 1.024 278 R CB -0.814 29.160 30.300 -0.544 0.000 0.940 278 R HN 0.678 nan 8.270 nan 0.000 0.480 279 T N -2.588 111.909 114.554 -0.094 0.000 2.720 279 T HA 0.013 4.365 4.350 0.003 0.000 0.268 279 T C 1.745 176.427 174.700 -0.031 0.000 1.037 279 T CA 1.556 63.625 62.100 -0.051 0.000 1.144 279 T CB -0.246 68.592 68.868 -0.049 0.000 0.864 279 T HN 0.522 nan 8.240 nan 0.000 0.444 280 G N 1.038 109.819 108.800 -0.032 0.000 2.380 280 G HA2 -0.114 3.848 3.960 0.003 0.000 0.197 280 G HA3 -0.114 3.848 3.960 0.003 0.000 0.197 280 G C -0.046 174.833 174.900 -0.034 0.000 1.001 280 G CA -0.027 45.059 45.100 -0.024 0.000 0.668 280 G HN 0.737 nan 8.290 nan 0.000 0.483 281 N N -0.136 118.540 118.700 -0.040 0.000 2.825 281 N HA 0.569 5.310 4.740 0.003 0.000 0.253 281 N C 0.130 175.614 175.510 -0.043 0.000 1.426 281 N CA 0.438 53.457 53.050 -0.050 0.000 0.851 281 N CB 1.926 40.377 38.487 -0.059 0.000 1.470 281 N HN 1.557 nan 8.380 nan 0.000 0.517 282 G N 0.112 108.883 108.800 -0.047 0.000 2.710 282 G HA2 -0.123 3.838 3.960 0.003 0.000 0.668 282 G HA3 -0.123 3.838 3.960 0.003 0.000 0.668 282 G C -1.251 173.645 174.900 -0.007 0.000 1.320 282 G CA -0.873 44.208 45.100 -0.031 0.000 0.860 282 G HN 0.403 nan 8.290 nan 0.000 0.538 283 I N 0.365 120.939 120.570 0.006 0.000 2.353 283 I HA 0.401 4.573 4.170 0.003 0.000 0.293 283 I C 0.736 176.875 176.117 0.037 0.000 0.992 283 I CA -0.607 60.714 61.300 0.035 0.000 1.268 283 I CB 1.145 39.168 38.000 0.038 0.000 1.387 283 I HN 0.349 nan 8.210 nan 0.000 0.478 284 V N 9.180 129.128 119.914 0.057 0.000 2.318 284 V HA 0.267 4.389 4.120 0.003 0.000 0.271 284 V C -1.837 174.304 176.094 0.078 0.000 1.030 284 V CA -1.337 60.993 62.300 0.050 0.000 0.844 284 V CB 1.242 33.091 31.823 0.044 0.000 1.015 284 V HN 0.621 nan 8.190 nan 0.000 0.460 285 P HA 0.400 nan 4.420 nan 0.000 0.278 285 P C -2.814 174.532 177.300 0.076 0.000 1.258 285 P CA -2.034 61.111 63.100 0.075 0.000 0.811 285 P CB 0.593 32.319 31.700 0.044 0.000 1.063 286 P HA 0.207 nan 4.420 nan 0.000 0.272 286 P C -0.595 176.730 177.300 0.042 0.000 1.223 286 P CA 0.679 63.825 63.100 0.075 0.000 0.784 286 P CB 0.256 32.005 31.700 0.082 0.000 0.923 287 D N 1.592 122.010 120.400 0.031 0.000 2.470 287 D HA 0.043 4.685 4.640 0.003 0.000 0.233 287 D C 0.051 176.357 176.300 0.010 0.000 1.372 287 D CA -0.228 53.783 54.000 0.018 0.000 0.994 287 D CB 0.831 41.640 40.800 0.016 0.000 1.377 287 D HN 0.093 nan 8.370 nan 0.000 0.586 288 E N 1.624 121.829 120.200 0.008 0.000 2.526 288 E HA -0.009 4.343 4.350 0.003 0.000 0.198 288 E C 0.431 177.028 176.600 -0.005 0.000 1.091 288 E CA 0.441 56.842 56.400 0.002 0.000 0.880 288 E CB 0.352 30.054 29.700 0.003 0.000 0.873 288 E HN 0.628 nan 8.360 nan 0.000 0.527 289 E N -0.131 120.066 120.200 -0.006 0.000 2.501 289 E HA 0.201 4.553 4.350 0.003 0.000 0.201 289 E C 0.031 176.619 176.600 -0.019 0.000 1.016 289 E CA -0.031 56.361 56.400 -0.012 0.000 0.920 289 E CB 0.736 30.430 29.700 -0.010 0.000 1.023 289 E HN 0.069 nan 8.360 nan 0.000 0.474 290 L N 1.993 123.204 121.223 -0.018 0.000 2.381 290 L HA 0.464 4.806 4.340 0.003 0.000 0.268 290 L C -2.347 174.502 176.870 -0.034 0.000 0.997 290 L CA -2.297 52.526 54.840 -0.029 0.000 0.818 290 L CB 2.010 44.058 42.059 -0.018 0.000 1.310 290 L HN -0.145 nan 8.230 nan 0.000 0.416 291 P HA 0.319 nan 4.420 nan 0.000 0.276 291 P C -0.001 177.269 177.300 -0.049 0.000 1.252 291 P CA 0.256 63.323 63.100 -0.054 0.000 0.802 291 P CB 1.185 32.839 31.700 -0.075 0.000 1.035 292 G N -0.437 108.338 108.800 -0.042 0.000 2.795 292 G HA2 -0.143 3.818 3.960 0.003 0.000 0.664 292 G HA3 -0.143 3.818 3.960 0.003 0.000 0.664 292 G C -0.804 174.070 174.900 -0.044 0.000 1.381 292 G CA -0.574 44.502 45.100 -0.041 0.000 0.853 292 G HN 0.544 nan 8.290 nan 0.000 0.545 293 L N -0.711 120.467 121.223 -0.074 0.000 2.448 293 L HA 0.789 5.130 4.340 0.003 0.000 0.258 293 L C 1.090 177.891 176.870 -0.116 0.000 1.104 293 L CA -0.950 53.824 54.840 -0.110 0.000 0.800 293 L CB 1.335 43.278 42.059 -0.194 0.000 1.241 293 L HN 0.998 nan 8.230 nan 0.000 0.472 294 V N -2.607 117.231 119.914 -0.127 0.000 2.769 294 V HA 0.389 4.511 4.120 0.003 0.000 0.312 294 V C 0.525 176.535 176.094 -0.140 0.000 1.061 294 V CA -0.310 61.945 62.300 -0.076 0.000 0.931 294 V CB 1.588 33.425 31.823 0.025 0.000 1.010 294 V HN 0.845 nan 8.190 nan 0.000 0.433 295 S N 0.813 116.485 115.700 -0.046 0.000 2.631 295 S HA 0.067 4.538 4.470 0.003 0.000 0.217 295 S C 0.714 175.459 174.600 0.242 0.000 0.958 295 S CA 0.509 58.769 58.200 0.100 0.000 0.920 295 S CB -0.943 62.341 63.200 0.140 0.000 0.776 295 S HN 1.255 nan 8.310 nan 0.000 0.517 296 D N 1.691 122.198 120.400 0.178 0.000 3.528 296 D HA -0.260 4.382 4.640 0.003 0.000 0.163 296 D C 0.712 177.107 176.300 0.158 0.000 1.069 296 D CA 2.344 56.485 54.000 0.234 0.000 1.082 296 D CB -1.442 39.541 40.800 0.305 0.000 0.538 296 D HN 0.647 nan 8.370 nan 0.000 0.579 297 S N -0.022 115.764 115.700 0.142 0.000 2.597 297 S HA 0.339 4.811 4.470 0.003 0.000 0.224 297 S C 0.626 175.249 174.600 0.038 0.000 0.955 297 S CA -0.388 57.854 58.200 0.071 0.000 0.933 297 S CB 0.085 63.313 63.200 0.045 0.000 0.788 297 S HN 0.311 nan 8.310 nan 0.000 0.488 298 L N 4.358 125.628 121.223 0.079 0.000 2.367 298 L HA 0.341 4.682 4.340 0.003 0.000 0.275 298 L C 0.623 177.529 176.870 0.061 0.000 1.129 298 L CA -0.236 54.618 54.840 0.024 0.000 0.839 298 L CB 0.058 42.189 42.059 0.120 0.000 1.133 298 L HN 0.389 nan 8.230 nan 0.000 0.453 299 N N 4.279 122.994 118.700 0.025 0.000 2.347 299 N HA 0.238 4.980 4.740 0.003 0.000 0.253 299 N C -2.148 173.437 175.510 0.125 0.000 1.274 299 N CA -1.766 51.326 53.050 0.070 0.000 0.941 299 N CB -0.158 38.374 38.487 0.075 0.000 1.200 299 N HN 0.179 nan 8.380 nan 0.000 0.514 300 P HA -0.151 nan 4.420 nan 0.000 0.215 300 P C 1.080 178.450 177.300 0.118 0.000 1.157 300 P CA 2.740 65.897 63.100 0.096 0.000 0.874 300 P CB -0.168 31.568 31.700 0.061 0.000 0.790 301 A N -0.966 121.914 122.820 0.100 0.000 1.902 301 A HA -0.255 4.067 4.320 0.003 0.000 0.217 301 A C 1.985 179.592 177.584 0.038 0.000 1.181 301 A CA 1.939 54.003 52.037 0.045 0.000 0.623 301 A CB -1.862 17.127 19.000 -0.018 0.000 0.818 301 A HN 0.241 nan 8.150 nan 0.000 0.443 302 H N -0.530 118.558 119.070 0.030 0.000 2.357 302 H HA 0.141 4.699 4.556 0.003 0.000 0.301 302 H C 2.441 177.854 175.328 0.143 0.000 1.082 302 H CA 1.436 57.488 56.048 0.007 0.000 1.342 302 H CB -0.180 29.401 29.762 -0.302 0.000 1.389 302 H HN 0.513 nan 8.280 nan 0.000 0.511 303 A N 0.964 123.962 122.820 0.296 0.000 1.908 303 A HA -0.243 4.079 4.320 0.003 0.000 0.218 303 A C 2.276 180.078 177.584 0.364 0.000 1.181 303 A CA 1.871 54.163 52.037 0.426 0.000 0.627 303 A CB -0.567 18.664 19.000 0.385 0.000 0.818 303 A HN 0.410 nan 8.150 nan 0.000 0.445 304 R N -0.445 120.192 120.500 0.227 0.000 2.081 304 R HA -0.115 4.227 4.340 0.003 0.000 0.235 304 R C 1.842 178.227 176.300 0.143 0.000 1.131 304 R CA 1.718 57.920 56.100 0.171 0.000 0.960 304 R CB -0.320 30.050 30.300 0.117 0.000 0.856 304 R HN 0.414 nan 8.270 nan 0.000 0.436 305 I N 1.213 121.865 120.570 0.137 0.000 2.127 305 I HA -0.262 3.910 4.170 0.003 0.000 0.241 305 I C 2.369 178.422 176.117 -0.108 0.000 1.075 305 I CA 1.017 62.362 61.300 0.076 0.000 1.334 305 I CB -1.202 36.881 38.000 0.138 0.000 1.040 305 I HN 0.316 nan 8.210 nan 0.000 0.405 306 L N 0.532 121.696 121.223 -0.098 0.000 2.083 306 L HA -0.167 4.175 4.340 0.003 0.000 0.209 306 L C 2.277 179.023 176.870 -0.207 0.000 1.083 306 L CA 1.526 56.123 54.840 -0.405 0.000 0.752 306 L CB -0.805 40.910 42.059 -0.573 0.000 0.899 306 L HN 0.143 nan 8.230 nan 0.000 0.433 307 L N -0.892 120.439 121.223 0.179 0.000 2.056 307 L HA -0.171 4.171 4.340 0.003 0.000 0.207 307 L C 2.331 179.266 176.870 0.107 0.000 1.078 307 L CA 1.866 56.881 54.840 0.291 0.000 0.749 307 L CB -0.453 41.791 42.059 0.308 0.000 0.901 307 L HN 0.312 nan 8.230 nan 0.000 0.433 308 M N -1.364 118.264 119.600 0.046 0.000 2.086 308 M HA -0.245 4.236 4.480 0.003 0.000 0.261 308 M C 2.210 178.485 176.300 -0.041 0.000 1.067 308 M CA 1.894 57.212 55.300 0.031 0.000 1.116 308 M CB -0.543 32.094 32.600 0.061 0.000 1.348 308 M HN 0.235 nan 8.290 nan 0.000 0.407 309 L N -0.259 120.830 121.223 -0.223 0.000 2.093 309 L HA -0.149 4.192 4.340 0.003 0.000 0.208 309 L C 2.847 179.587 176.870 -0.217 0.000 1.085 309 L CA 0.991 55.598 54.840 -0.388 0.000 0.755 309 L CB -0.847 40.643 42.059 -0.948 0.000 0.904 309 L HN 0.318 nan 8.230 nan 0.000 0.435 310 A N 0.150 122.875 122.820 -0.158 0.000 1.902 310 A HA -0.165 4.157 4.320 0.003 0.000 0.217 310 A C 2.191 179.928 177.584 0.254 0.000 1.181 310 A CA 1.336 53.522 52.037 0.249 0.000 0.623 310 A CB -0.708 18.545 19.000 0.421 0.000 0.818 310 A HN 0.377 nan 8.150 nan 0.000 0.443 311 L N 0.303 121.615 121.223 0.150 0.000 2.353 311 L HA -0.125 4.217 4.340 0.003 0.000 0.220 311 L C 2.650 179.584 176.870 0.107 0.000 1.133 311 L CA 1.488 56.403 54.840 0.125 0.000 0.798 311 L CB -0.590 41.527 42.059 0.096 0.000 0.922 311 L HN 0.679 nan 8.230 nan 0.000 0.445 312 T N -3.869 110.746 114.554 0.101 0.000 3.088 312 T HA -0.022 4.330 4.350 0.003 0.000 0.259 312 T C 1.795 176.556 174.700 0.102 0.000 1.122 312 T CA 0.321 62.474 62.100 0.087 0.000 1.095 312 T CB 0.057 68.968 68.868 0.071 0.000 0.930 312 T HN 0.345 nan 8.240 nan 0.000 0.508 313 R N -0.342 120.246 120.500 0.147 0.000 2.287 313 R HA 0.351 4.692 4.340 0.003 0.000 0.197 313 R C 0.607 176.990 176.300 0.138 0.000 0.900 313 R CA 0.362 56.548 56.100 0.144 0.000 1.052 313 R CB 0.727 31.138 30.300 0.186 0.000 1.117 313 R HN 0.374 nan 8.270 nan 0.000 0.568 314 T N -1.906 112.742 114.554 0.157 0.000 2.749 314 T HA 0.230 4.582 4.350 0.003 0.000 0.310 314 T C -0.774 173.985 174.700 0.098 0.000 1.496 314 T CA -0.502 61.664 62.100 0.110 0.000 1.006 314 T CB 1.887 70.813 68.868 0.096 0.000 1.457 314 T HN -0.118 nan 8.240 nan 0.000 0.497 315 S N 0.938 116.676 115.700 0.063 0.000 2.780 315 S HA 0.245 4.716 4.470 0.003 0.000 0.248 315 S C -0.356 174.263 174.600 0.032 0.000 1.036 315 S CA -0.380 57.852 58.200 0.052 0.000 1.061 315 S CB 0.286 63.511 63.200 0.042 0.000 1.037 315 S HN 0.704 nan 8.310 nan 0.000 0.584 316 D N 2.904 123.316 120.400 0.020 0.000 2.338 316 D HA 0.198 4.840 4.640 0.003 0.000 0.255 316 D C -1.787 174.505 176.300 -0.013 0.000 1.237 316 D CA -1.982 52.017 54.000 -0.003 0.000 0.883 316 D CB 1.390 42.179 40.800 -0.018 0.000 1.087 316 D HN -0.007 nan 8.370 nan 0.000 0.485 317 P HA -0.204 nan 4.420 nan 0.000 0.216 317 P C 1.153 178.439 177.300 -0.023 0.000 1.157 317 P CA 1.448 64.540 63.100 -0.013 0.000 0.880 317 P CB 0.308 32.001 31.700 -0.012 0.000 0.791 318 K N -0.639 119.746 120.400 -0.024 0.000 2.097 318 K HA -0.045 4.276 4.320 0.003 0.000 0.206 318 K C 2.076 178.639 176.600 -0.062 0.000 1.049 318 K CA 0.999 57.273 56.287 -0.022 0.000 0.933 318 K CB -1.532 30.959 32.500 -0.014 0.000 0.717 318 K HN 0.129 nan 8.250 nan 0.000 0.442 319 V N 1.902 121.744 119.914 -0.120 0.000 2.307 319 V HA -0.184 3.938 4.120 0.003 0.000 0.245 319 V C 2.388 178.208 176.094 -0.457 0.000 1.045 319 V CA 1.393 63.520 62.300 -0.289 0.000 1.024 319 V CB -0.407 31.244 31.823 -0.287 0.000 0.651 319 V HN 0.165 nan 8.190 nan 0.000 0.449 320 I N -0.137 120.309 120.570 -0.205 0.000 2.226 320 I HA -0.285 3.887 4.170 0.003 0.000 0.245 320 I C 2.646 178.874 176.117 0.184 0.000 1.100 320 I CA 1.628 62.955 61.300 0.045 0.000 1.374 320 I CB -0.360 37.721 38.000 0.135 0.000 1.057 320 I HN 0.351 nan 8.210 nan 0.000 0.413 321 Q N 1.325 121.155 119.800 0.050 0.000 2.084 321 Q HA -0.272 4.070 4.340 0.003 0.000 0.202 321 Q C 1.952 178.016 176.000 0.107 0.000 0.978 321 Q CA 1.886 57.712 55.803 0.039 0.000 0.844 321 Q CB -0.167 28.578 28.738 0.013 0.000 0.898 321 Q HN 0.359 nan 8.270 nan 0.000 0.426 322 E N -0.904 119.368 120.200 0.120 0.000 2.110 322 E HA -0.170 4.182 4.350 0.003 0.000 0.193 322 E C 1.627 178.436 176.600 0.348 0.000 0.988 322 E CA 1.438 57.963 56.400 0.209 0.000 0.804 322 E CB -0.448 29.313 29.700 0.101 0.000 0.745 322 E HN 0.666 nan 8.360 nan 0.000 0.458 323 Y N -1.160 119.327 120.300 0.312 0.000 2.128 323 Y HA -0.219 4.333 4.550 0.003 0.000 0.284 323 Y C 1.929 178.029 175.900 0.333 0.000 1.154 323 Y CA 0.698 59.038 58.100 0.400 0.000 1.149 323 Y CB -0.275 38.381 38.460 0.327 0.000 0.976 323 Y HN 0.055 nan 8.280 nan 0.000 0.505 324 F N -1.043 119.080 119.950 0.289 0.000 2.333 324 F HA -0.223 4.306 4.527 0.003 0.000 0.300 324 F C 1.971 177.824 175.800 0.088 0.000 1.083 324 F CA 1.085 59.162 58.000 0.127 0.000 1.395 324 F CB -0.130 38.845 39.000 -0.041 0.000 1.056 324 F HN 0.235 nan 8.300 nan 0.000 0.529 325 H N -1.768 117.512 119.070 0.351 0.000 2.575 325 H HA 0.130 4.688 4.556 0.002 0.000 0.267 325 H C 2.028 177.463 175.328 0.179 0.000 0.966 325 H CA 1.474 57.660 56.048 0.229 0.000 1.165 325 H CB -0.152 29.715 29.762 0.175 0.000 1.433 325 H HN 0.269 nan 8.280 nan 0.000 0.544 326 T N -3.430 111.310 114.554 0.311 0.000 2.975 326 T HA 0.143 4.495 4.350 0.003 0.000 0.257 326 T C 0.419 175.102 174.700 -0.029 0.000 1.003 326 T CA -0.171 62.004 62.100 0.125 0.000 0.932 326 T CB 0.198 69.105 68.868 0.065 0.000 1.087 326 T HN -0.068 nan 8.240 nan 0.000 0.512 327 Y N 0.000 120.396 120.300 0.160 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 327 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 327 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758