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 2x0b_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.011 0.000 1.055 3 S CA 0.000 58.215 58.200 0.024 0.000 1.107 3 S CB 0.000 63.211 63.200 0.019 0.000 0.593 4 S N 0.933 116.633 115.700 -0.000 0.000 2.566 4 S HA 0.896 5.366 4.470 0.000 0.000 0.298 4 S C -0.815 173.752 174.600 -0.055 0.000 1.083 4 S CA -0.794 57.391 58.200 -0.024 0.000 0.978 4 S CB 1.555 64.765 63.200 0.017 0.000 1.073 4 S HN 0.545 nan 8.310 nan 0.000 0.491 5 V N 3.136 122.975 119.914 -0.124 0.000 2.417 5 V HA 0.413 4.533 4.120 0.000 0.000 0.291 5 V C -0.337 175.707 176.094 -0.083 0.000 1.024 5 V CA -0.912 61.307 62.300 -0.136 0.000 0.861 5 V CB 1.425 33.051 31.823 -0.329 0.000 0.985 5 V HN 0.833 nan 8.190 nan 0.000 0.436 6 I N 5.903 126.465 120.570 -0.013 0.000 2.416 6 I HA 0.312 4.482 4.170 0.000 0.000 0.288 6 I C -0.002 176.129 176.117 0.022 0.000 1.051 6 I CA 0.224 61.535 61.300 0.020 0.000 1.375 6 I CB 0.928 38.949 38.000 0.034 0.000 1.407 6 I HN 0.413 nan 8.210 nan 0.000 0.516 7 L N 5.769 127.010 121.223 0.029 0.000 2.331 7 L HA 0.492 4.832 4.340 0.000 0.000 0.275 7 L C 0.327 177.144 176.870 -0.089 0.000 1.022 7 L CA -0.588 54.259 54.840 0.011 0.000 0.812 7 L CB 1.804 43.933 42.059 0.117 0.000 1.257 7 L HN 0.479 nan 8.230 nan 0.000 0.435 8 T N 1.187 115.542 114.554 -0.332 0.000 2.829 8 T HA 0.198 4.548 4.350 0.000 0.000 0.282 8 T C -0.311 174.073 174.700 -0.526 0.000 0.990 8 T CA -0.450 61.373 62.100 -0.462 0.000 1.028 8 T CB 0.937 69.357 68.868 -0.747 0.000 0.951 8 T HN 0.564 nan 8.240 nan 0.000 0.460 9 N N 2.232 120.721 118.700 -0.353 0.000 2.437 9 N HA 0.281 5.021 4.740 0.000 0.000 0.259 9 N C -1.414 173.936 175.510 -0.267 0.000 0.983 9 N CA -0.566 52.173 53.050 -0.518 0.000 0.937 9 N CB 0.585 38.830 38.487 -0.403 0.000 1.122 9 N HN 0.598 nan 8.380 nan 0.000 0.499 10 Y N 5.946 126.038 120.300 -0.347 0.000 2.369 10 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 10 Y C 0.533 176.359 175.900 -0.123 0.000 0.961 10 Y CA -0.504 57.529 58.100 -0.111 0.000 1.186 10 Y CB 0.491 39.008 38.460 0.095 0.000 1.139 10 Y HN 0.695 nan 8.280 nan 0.000 0.494 11 M N 4.535 123.839 119.600 -0.493 0.000 2.642 11 M HA -0.394 4.086 4.480 0.000 0.000 0.184 11 M C 0.034 176.262 176.300 -0.119 0.000 0.572 11 M CA 1.542 56.611 55.300 -0.385 0.000 0.537 11 M CB -1.285 30.924 32.600 -0.651 0.000 1.960 11 M HN 0.812 nan 8.290 nan 0.000 0.659 12 D N -1.829 118.478 120.400 -0.156 0.000 3.046 12 D HA -0.165 4.475 4.640 0.000 0.000 0.210 12 D C 1.100 177.444 176.300 0.073 0.000 1.124 12 D CA 1.980 55.971 54.000 -0.016 0.000 0.986 12 D CB -1.013 39.891 40.800 0.173 0.000 1.118 12 D HN 0.838 nan 8.370 nan 0.000 0.416 13 T N -4.348 110.174 114.554 -0.053 0.000 2.955 13 T HA 0.228 4.578 4.350 0.000 0.000 0.251 13 T C 0.641 175.349 174.700 0.013 0.000 1.002 13 T CA -0.128 61.957 62.100 -0.024 0.000 0.970 13 T CB 0.626 69.448 68.868 -0.077 0.000 1.091 13 T HN 0.093 nan 8.240 nan 0.000 0.495 14 Q N 0.502 120.305 119.800 0.006 0.000 2.309 14 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 14 Q C -2.006 173.937 176.000 -0.095 0.000 1.023 14 Q CA -0.696 55.188 55.803 0.136 0.000 0.758 14 Q CB 2.039 31.049 28.738 0.453 0.000 1.247 14 Q HN 0.423 nan 8.270 nan 0.000 0.455 15 Y N 2.584 122.846 120.300 -0.063 0.000 2.334 15 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 15 Y C -0.719 175.210 175.900 0.048 0.000 0.960 15 Y CA -0.832 57.154 58.100 -0.189 0.000 1.164 15 Y CB 0.899 38.954 38.460 -0.675 0.000 1.155 15 Y HN 0.493 nan 8.280 nan 0.000 0.478 16 Y N 0.296 120.673 120.300 0.128 0.000 2.553 16 Y HA 0.992 5.542 4.550 0.000 0.000 0.347 16 Y C -0.338 175.684 175.900 0.202 0.000 1.019 16 Y CA -1.709 56.480 58.100 0.148 0.000 1.032 16 Y CB 1.445 39.952 38.460 0.078 0.000 1.284 16 Y HN 0.630 nan 8.280 nan 0.000 0.466 17 G N 0.597 109.680 108.800 0.471 0.000 2.816 17 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 17 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 17 G C -1.701 173.417 174.900 0.363 0.000 1.334 17 G CA -1.187 44.142 45.100 0.382 0.000 0.978 17 G HN 0.673 nan 8.290 nan 0.000 0.493 18 E N -0.641 119.715 120.200 0.261 0.000 2.191 18 E HA 0.533 4.883 4.350 0.000 0.000 0.274 18 E C -0.516 176.191 176.600 0.178 0.000 0.948 18 E CA -0.457 56.059 56.400 0.195 0.000 0.802 18 E CB 2.359 32.141 29.700 0.137 0.000 1.137 18 E HN 0.524 nan 8.360 nan 0.000 0.397 19 I N -2.059 118.596 120.570 0.142 0.000 2.934 19 I HA 0.765 4.935 4.170 0.000 0.000 0.306 19 I C -0.300 175.885 176.117 0.114 0.000 1.110 19 I CA -1.045 60.320 61.300 0.109 0.000 1.019 19 I CB 2.316 40.344 38.000 0.047 0.000 1.227 19 I HN 0.484 nan 8.210 nan 0.000 0.434 20 G N 4.927 113.775 108.800 0.081 0.000 2.470 20 G HA2 0.733 4.693 3.960 0.000 0.000 0.320 20 G HA3 0.733 4.693 3.960 0.000 0.000 0.320 20 G C -1.040 173.905 174.900 0.076 0.000 1.245 20 G CA -0.685 44.472 45.100 0.095 0.000 0.935 20 G HN 0.599 nan 8.290 nan 0.000 0.476 21 I N 1.752 122.412 120.570 0.149 0.000 2.465 21 I HA 0.692 4.862 4.170 0.000 0.000 0.291 21 I C 0.698 176.976 176.117 0.268 0.000 1.014 21 I CA -0.343 60.993 61.300 0.059 0.000 1.093 21 I CB 1.811 39.666 38.000 -0.241 0.000 1.267 21 I HN 0.978 nan 8.210 nan 0.000 0.431 22 G N 4.129 113.073 108.800 0.239 0.000 2.757 22 G HA2 -0.124 3.836 3.960 0.000 0.000 0.638 22 G HA3 -0.124 3.836 3.960 0.000 0.000 0.638 22 G C -0.643 174.375 174.900 0.197 0.000 1.344 22 G CA -0.861 44.432 45.100 0.322 0.000 0.855 22 G HN 0.601 nan 8.290 nan 0.000 0.537 23 T N 3.031 117.690 114.554 0.176 0.000 2.965 23 T HA 0.635 4.985 4.350 0.000 0.000 0.306 23 T C -2.497 172.257 174.700 0.091 0.000 0.991 23 T CA -0.517 61.651 62.100 0.115 0.000 1.001 23 T CB 2.261 71.192 68.868 0.105 0.000 0.984 23 T HN 0.567 nan 8.240 nan 0.000 0.446 24 P HA 0.318 nan 4.420 nan 0.000 0.272 24 P C -2.708 174.639 177.300 0.079 0.000 1.240 24 P CA -1.641 61.494 63.100 0.058 0.000 0.791 24 P CB -0.457 31.263 31.700 0.033 0.000 0.978 25 P HA 0.127 nan 4.420 nan 0.000 0.267 25 P C -0.791 176.549 177.300 0.067 0.000 1.205 25 P CA 0.325 63.476 63.100 0.086 0.000 0.765 25 P CB 0.261 31.996 31.700 0.059 0.000 0.828 26 Q N 1.325 121.199 119.800 0.123 0.000 2.325 26 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 26 Q C -0.270 175.668 176.000 -0.103 0.000 0.968 26 Q CA -0.454 55.364 55.803 0.024 0.000 0.877 26 Q CB 1.243 30.102 28.738 0.201 0.000 1.253 26 Q HN 0.343 nan 8.270 nan 0.000 0.448 27 T N 2.955 117.330 114.554 -0.298 0.000 2.869 27 T HA 0.480 4.830 4.350 0.000 0.000 0.295 27 T C -0.817 173.488 174.700 -0.658 0.000 0.987 27 T CA 0.181 62.110 62.100 -0.285 0.000 1.109 27 T CB 0.194 68.971 68.868 -0.151 0.000 0.932 27 T HN 0.248 nan 8.240 nan 0.000 0.518 28 F N 1.343 121.289 119.950 -0.007 0.000 2.591 28 F HA 0.426 4.953 4.527 0.000 0.000 0.309 28 F C 0.267 176.050 175.800 -0.028 0.000 1.098 28 F CA -1.225 56.756 58.000 -0.032 0.000 0.937 28 F CB 1.823 40.769 39.000 -0.090 0.000 1.250 28 F HN 0.218 nan 8.300 nan 0.000 0.447 29 K N 2.779 123.262 120.400 0.138 0.000 2.227 29 K HA 0.708 5.028 4.320 0.000 0.000 0.280 29 K C -0.991 175.627 176.600 0.031 0.000 1.041 29 K CA -0.689 55.652 56.287 0.090 0.000 0.905 29 K CB 1.667 34.096 32.500 -0.118 0.000 1.068 29 K HN 0.473 nan 8.250 nan 0.000 0.470 30 V N -0.621 119.291 119.914 -0.004 0.000 2.925 30 V HA 0.499 4.619 4.120 0.000 0.000 0.311 30 V C -0.451 175.446 176.094 -0.329 0.000 1.104 30 V CA -1.156 60.982 62.300 -0.269 0.000 0.954 30 V CB 1.785 33.308 31.823 -0.500 0.000 1.022 30 V HN 0.361 nan 8.190 nan 0.000 0.427 31 V N 3.013 122.607 119.914 -0.534 0.000 2.509 31 V HA 0.492 4.612 4.120 0.000 0.000 0.284 31 V C -0.498 175.349 176.094 -0.411 0.000 1.047 31 V CA -0.076 61.989 62.300 -0.392 0.000 0.952 31 V CB 1.247 32.662 31.823 -0.681 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.897 122.873 119.950 0.043 0.000 2.391 32 F HA 0.409 4.936 4.527 0.000 0.000 0.359 32 F C 0.227 176.069 175.800 0.069 0.000 1.122 32 F CA -0.622 57.432 58.000 0.090 0.000 1.120 32 F CB 1.034 40.159 39.000 0.208 0.000 1.142 32 F HN 0.432 nan 8.300 nan 0.000 0.483 33 D N 1.885 122.316 120.400 0.051 0.000 2.414 33 D HA 0.145 4.785 4.640 0.000 0.000 0.232 33 D C 0.943 177.218 176.300 -0.041 0.000 1.070 33 D CA -0.435 53.556 54.000 -0.016 0.000 0.839 33 D CB 1.247 42.054 40.800 0.012 0.000 1.079 33 D HN 0.553 nan 8.370 nan 0.000 0.521 34 T N 0.075 114.515 114.554 -0.190 0.000 3.113 34 T HA 0.070 4.420 4.350 0.000 0.000 0.263 34 T C 1.702 176.491 174.700 0.148 0.000 1.143 34 T CA 0.479 62.483 62.100 -0.160 0.000 1.090 34 T CB 0.059 68.502 68.868 -0.707 0.000 0.922 34 T HN 0.335 nan 8.240 nan 0.000 0.521 35 G N 1.137 110.002 108.800 0.109 0.000 2.712 35 G HA2 0.308 4.268 3.960 0.000 0.000 0.212 35 G HA3 0.308 4.268 3.960 0.000 0.000 0.212 35 G C 0.579 175.585 174.900 0.178 0.000 1.142 35 G CA 0.277 45.478 45.100 0.167 0.000 0.789 35 G HN 0.749 nan 8.290 nan 0.000 0.535 36 S N -1.834 113.974 115.700 0.179 0.000 2.704 36 S HA 0.660 5.130 4.470 0.000 0.000 0.296 36 S C 0.079 174.768 174.600 0.149 0.000 1.138 36 S CA -0.311 57.988 58.200 0.165 0.000 0.875 36 S CB 2.061 65.405 63.200 0.240 0.000 1.151 36 S HN -0.089 nan 8.310 nan 0.000 0.500 37 S N 0.148 115.922 115.700 0.122 0.000 2.733 37 S HA 0.352 4.822 4.470 0.000 0.000 0.247 37 S C -0.374 174.283 174.600 0.096 0.000 1.043 37 S CA -0.428 57.837 58.200 0.109 0.000 1.066 37 S CB -0.308 62.956 63.200 0.108 0.000 1.045 37 S HN 0.699 nan 8.310 nan 0.000 0.586 38 N N 0.843 119.615 118.700 0.119 0.000 2.472 38 N HA 0.563 5.304 4.740 0.000 0.000 0.289 38 N C -0.986 174.610 175.510 0.143 0.000 1.156 38 N CA -0.454 52.673 53.050 0.129 0.000 0.940 38 N CB 1.293 39.867 38.487 0.145 0.000 1.200 38 N HN -0.114 nan 8.380 nan 0.000 0.511 39 V N 2.196 122.180 119.914 0.117 0.000 2.483 39 V HA 0.609 4.729 4.120 0.000 0.000 0.295 39 V C -0.694 175.501 176.094 0.169 0.000 1.035 39 V CA -0.545 61.779 62.300 0.040 0.000 0.896 39 V CB 0.554 32.374 31.823 -0.005 0.000 0.986 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 W N 4.941 126.197 121.300 -0.075 0.000 3.363 40 W HA 0.801 5.461 4.660 0.000 0.000 0.306 40 W C -1.910 174.486 176.519 -0.204 0.000 1.253 40 W CA -1.098 56.194 57.345 -0.089 0.000 1.195 40 W CB 1.144 30.561 29.460 -0.071 0.000 1.366 40 W HN 0.569 nan 8.180 nan 0.000 0.551 41 V N -1.553 118.401 119.914 0.067 0.000 3.159 41 V HA 0.704 4.824 4.120 0.000 0.000 0.308 41 V C -2.949 173.223 176.094 0.130 0.000 1.190 41 V CA -2.985 59.190 62.300 -0.208 0.000 1.037 41 V CB 1.756 33.016 31.823 -0.939 0.000 1.060 41 V HN 0.316 nan 8.190 nan 0.000 0.437 42 P HA 0.295 nan 4.420 nan 0.000 0.271 42 P C -0.530 176.871 177.300 0.168 0.000 1.218 42 P CA 0.373 63.564 63.100 0.152 0.000 0.780 42 P CB 0.857 32.656 31.700 0.165 0.000 0.901 43 S N 0.942 116.709 115.700 0.113 0.000 2.565 43 S HA 0.243 4.713 4.470 0.000 0.000 0.290 43 S C 1.389 176.080 174.600 0.152 0.000 1.150 43 S CA -0.146 58.148 58.200 0.156 0.000 1.058 43 S CB 0.391 63.632 63.200 0.069 0.000 1.032 43 S HN 0.432 nan 8.310 nan 0.000 0.510 44 S N 3.512 119.300 115.700 0.146 0.000 2.469 44 S HA -0.013 4.457 4.470 0.000 0.000 0.238 44 S C 1.104 175.765 174.600 0.102 0.000 0.998 44 S CA 0.686 58.942 58.200 0.093 0.000 0.957 44 S CB -0.392 62.823 63.200 0.025 0.000 0.764 44 S HN 0.778 nan 8.310 nan 0.000 0.514 45 K N 0.324 120.812 120.400 0.147 0.000 2.487 45 K HA 0.177 4.497 4.320 0.000 0.000 0.192 45 K C 0.365 177.055 176.600 0.150 0.000 1.027 45 K CA -0.124 56.259 56.287 0.160 0.000 1.054 45 K CB -0.204 32.449 32.500 0.254 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.320 120.997 118.600 0.129 0.000 2.566 46 c HA 0.155 4.725 4.570 0.000 0.000 0.393 46 c C 1.037 175.231 174.090 0.174 0.000 1.309 46 c CA -0.602 55.801 56.329 0.124 0.000 1.801 46 c CB -0.609 41.941 42.510 0.066 0.000 2.493 46 c HN 0.410 nan 8.230 nan 0.000 0.575 47 S N 5.180 121.021 115.700 0.235 0.000 2.563 47 S HA 0.048 4.518 4.470 0.000 0.000 0.294 47 S C 1.353 176.068 174.600 0.192 0.000 1.279 47 S CA -0.029 58.286 58.200 0.192 0.000 1.069 47 S CB 0.383 63.684 63.200 0.168 0.000 0.828 47 S HN 0.852 nan 8.310 nan 0.000 0.497 48 R N 3.915 124.481 120.500 0.110 0.000 2.357 48 R HA 0.063 4.403 4.340 0.000 0.000 0.202 48 R C 1.318 177.659 176.300 0.068 0.000 1.047 48 R CA 0.156 56.315 56.100 0.098 0.000 1.034 48 R CB -0.762 29.575 30.300 0.062 0.000 0.875 48 R HN 0.584 nan 8.270 nan 0.000 0.473 49 L N -0.451 120.777 121.223 0.008 0.000 2.291 49 L HA -0.026 4.314 4.340 0.000 0.000 0.214 49 L C 0.178 176.965 176.870 -0.139 0.000 1.120 49 L CA 0.815 55.597 54.840 -0.096 0.000 0.799 49 L CB -0.751 41.191 42.059 -0.195 0.000 0.925 49 L HN 0.063 nan 8.230 nan 0.000 0.446 50 Y N 0.507 120.835 120.300 0.048 0.000 2.556 50 Y HA 0.077 4.628 4.550 0.000 0.000 0.352 50 Y C 1.962 177.913 175.900 0.085 0.000 1.006 50 Y CA -0.146 57.986 58.100 0.053 0.000 1.277 50 Y CB 0.317 38.799 38.460 0.037 0.000 1.136 50 Y HN -0.011 nan 8.280 nan 0.000 0.523 51 T N 1.290 115.962 114.554 0.196 0.000 2.803 51 T HA -0.284 4.066 4.350 0.000 0.000 0.269 51 T C 2.172 177.042 174.700 0.284 0.000 1.052 51 T CA 1.524 63.752 62.100 0.212 0.000 1.136 51 T CB -0.079 68.871 68.868 0.136 0.000 0.864 51 T HN 0.767 nan 8.240 nan 0.000 0.467 52 A N 0.499 123.472 122.820 0.255 0.000 1.978 52 A HA -0.150 4.170 4.320 0.000 0.000 0.220 52 A C 2.650 180.456 177.584 0.371 0.000 1.170 52 A CA 1.475 53.694 52.037 0.305 0.000 0.636 52 A CB -1.288 17.858 19.000 0.243 0.000 0.810 52 A HN 0.643 nan 8.150 nan 0.000 0.448 53 c N -1.569 117.191 118.600 0.267 0.000 2.450 53 c HA 0.006 4.576 4.570 0.000 0.000 0.279 53 c C 2.671 176.887 174.090 0.209 0.000 1.335 53 c CA 0.848 57.308 56.329 0.219 0.000 1.749 53 c CB -1.051 41.564 42.510 0.176 0.000 1.963 53 c HN 0.470 nan 8.230 nan 0.000 0.501 54 V N -0.997 119.047 119.914 0.217 0.000 2.515 54 V HA -0.168 3.952 4.120 0.000 0.000 0.250 54 V C 1.475 177.585 176.094 0.025 0.000 1.058 54 V CA 1.688 64.057 62.300 0.116 0.000 1.064 54 V CB -0.653 31.245 31.823 0.125 0.000 0.675 54 V HN 0.577 nan 8.190 nan 0.000 0.461 55 Y N -1.149 119.162 120.300 0.018 0.000 2.532 55 Y HA 0.318 4.868 4.550 0.000 0.000 0.283 55 Y C 0.698 176.381 175.900 -0.362 0.000 1.181 55 Y CA -0.376 57.642 58.100 -0.138 0.000 1.256 55 Y CB -0.203 38.151 38.460 -0.176 0.000 1.112 55 Y HN 0.403 nan 8.280 nan 0.000 0.521 56 H N -1.943 117.182 119.070 0.092 0.000 2.946 56 H HA 0.379 4.935 4.556 0.000 0.000 0.365 56 H C -0.656 174.704 175.328 0.053 0.000 1.197 56 H CA -1.550 54.532 56.048 0.055 0.000 1.131 56 H CB 1.038 30.841 29.762 0.069 0.000 1.849 56 H HN -0.293 nan 8.280 nan 0.000 0.555 57 K N 1.492 122.003 120.400 0.185 0.000 2.412 57 K HA 0.221 4.541 4.320 0.000 0.000 0.281 57 K C -1.325 175.464 176.600 0.316 0.000 1.027 57 K CA 0.109 56.455 56.287 0.099 0.000 0.989 57 K CB -0.022 32.401 32.500 -0.129 0.000 0.935 57 K HN 0.448 nan 8.250 nan 0.000 0.475 58 L N 5.549 126.923 121.223 0.251 0.000 2.322 58 L HA 0.435 4.775 4.340 0.000 0.000 0.281 58 L C -0.202 176.921 176.870 0.422 0.000 1.014 58 L CA -1.185 53.854 54.840 0.331 0.000 0.815 58 L CB 1.072 43.238 42.059 0.178 0.000 1.247 58 L HN 0.604 nan 8.230 nan 0.000 0.421 59 F N 3.215 123.406 119.950 0.401 0.000 2.467 59 F HA 0.153 4.680 4.527 0.000 0.000 0.362 59 F C 0.268 176.182 175.800 0.190 0.000 1.090 59 F CA 0.001 58.236 58.000 0.391 0.000 1.202 59 F CB 0.586 39.729 39.000 0.239 0.000 1.113 59 F HN 0.420 nan 8.300 nan 0.000 0.541 60 D N 5.448 125.471 120.400 -0.629 0.000 2.441 60 D HA 0.305 4.945 4.640 0.000 0.000 0.231 60 D C 0.622 176.387 176.300 -0.892 0.000 1.073 60 D CA -0.018 53.662 54.000 -0.534 0.000 0.850 60 D CB 1.778 42.421 40.800 -0.263 0.000 1.062 60 D HN 0.733 nan 8.370 nan 0.000 0.524 61 A N 2.635 124.962 122.820 -0.822 0.000 1.972 61 A HA -0.154 4.166 4.320 0.000 0.000 0.219 61 A C 1.932 179.217 177.584 -0.497 0.000 1.169 61 A CA 1.699 53.257 52.037 -0.798 0.000 0.635 61 A CB -0.313 18.068 19.000 -1.031 0.000 0.810 61 A HN 0.560 nan 8.150 nan 0.000 0.446 62 S N -0.817 114.687 115.700 -0.326 0.000 2.603 62 S HA -0.040 4.430 4.470 0.000 0.000 0.229 62 S C 0.494 175.021 174.600 -0.122 0.000 0.972 62 S CA 1.006 59.104 58.200 -0.170 0.000 0.935 62 S CB -0.150 62.983 63.200 -0.113 0.000 0.769 62 S HN 0.472 nan 8.310 nan 0.000 0.536 63 D N 1.004 121.305 120.400 -0.165 0.000 2.431 63 D HA 0.237 4.878 4.640 0.000 0.000 0.213 63 D C -0.206 176.066 176.300 -0.048 0.000 1.130 63 D CA 0.137 54.077 54.000 -0.099 0.000 0.834 63 D CB 0.909 41.639 40.800 -0.116 0.000 0.985 63 D HN 0.389 nan 8.370 nan 0.000 0.504 64 S N 0.055 115.739 115.700 -0.026 0.000 2.498 64 S HA 0.258 4.728 4.470 0.000 0.000 0.317 64 S C 1.151 175.848 174.600 0.161 0.000 1.090 64 S CA -0.535 57.727 58.200 0.104 0.000 1.089 64 S CB 1.184 64.523 63.200 0.231 0.000 0.997 64 S HN 0.017 nan 8.310 nan 0.000 0.470 65 S N 3.099 118.882 115.700 0.138 0.000 2.527 65 S HA -0.033 4.437 4.470 0.000 0.000 0.222 65 S C 1.405 176.103 174.600 0.163 0.000 0.985 65 S CA 0.676 58.957 58.200 0.135 0.000 0.921 65 S CB -0.315 62.939 63.200 0.090 0.000 0.772 65 S HN 0.819 nan 8.310 nan 0.000 0.529 66 S N -0.263 115.553 115.700 0.194 0.000 2.556 66 S HA 0.212 4.682 4.470 0.000 0.000 0.216 66 S C 0.257 175.002 174.600 0.241 0.000 0.970 66 S CA -0.795 57.514 58.200 0.182 0.000 0.912 66 S CB -0.855 62.438 63.200 0.155 0.000 0.790 66 S HN 0.615 nan 8.310 nan 0.000 0.504 67 Y N 3.354 123.769 120.300 0.191 0.000 2.597 67 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 67 Y C -0.223 175.784 175.900 0.178 0.000 1.216 67 Y CA 0.065 58.309 58.100 0.240 0.000 1.463 67 Y CB 0.463 39.104 38.460 0.302 0.000 1.303 67 Y HN -0.098 nan 8.280 nan 0.000 0.576 68 K N 6.413 126.472 120.400 -0.569 0.000 2.502 68 K HA 0.113 4.433 4.320 0.000 0.000 0.254 68 K C -0.852 175.274 176.600 -0.789 0.000 0.947 68 K CA -0.667 55.304 56.287 -0.526 0.000 0.834 68 K CB 0.915 33.299 32.500 -0.194 0.000 1.112 68 K HN 0.863 nan 8.250 nan 0.000 0.427 69 H N 3.113 121.731 119.070 -0.754 0.000 2.790 69 H HA 0.084 4.640 4.556 0.000 0.000 0.358 69 H C -0.336 174.900 175.328 -0.154 0.000 1.103 69 H CA 1.202 57.036 56.048 -0.357 0.000 1.426 69 H CB 1.010 30.733 29.762 -0.066 0.000 1.424 69 H HN 0.703 nan 8.280 nan 0.000 0.599 70 N N 1.833 120.062 118.700 -0.784 0.000 2.919 70 N HA -0.007 4.733 4.740 0.000 0.000 0.263 70 N C 1.063 176.182 175.510 -0.652 0.000 0.913 70 N CA 0.883 53.616 53.050 -0.528 0.000 1.085 70 N CB 0.242 38.576 38.487 -0.255 0.000 1.553 70 N HN 0.838 nan 8.380 nan 0.000 0.932 71 G N 0.833 109.388 108.800 -0.409 0.000 2.179 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 71 G C -0.054 174.824 174.900 -0.035 0.000 0.977 71 G CA 0.830 45.812 45.100 -0.197 0.000 0.641 71 G HN 0.466 nan 8.290 nan 0.000 0.533 72 T N 1.309 115.842 114.554 -0.035 0.000 2.853 72 T HA 0.361 4.711 4.350 0.000 0.000 0.298 72 T C 0.483 175.207 174.700 0.040 0.000 0.978 72 T CA 0.433 62.528 62.100 -0.009 0.000 1.152 72 T CB 1.326 70.175 68.868 -0.031 0.000 0.914 72 T HN 0.459 nan 8.240 nan 0.000 0.539 73 E N 3.029 123.250 120.200 0.035 0.000 2.384 73 E HA 0.389 4.739 4.350 0.000 0.000 0.266 73 E C -0.471 176.131 176.600 0.003 0.000 1.012 73 E CA -0.450 55.977 56.400 0.045 0.000 0.901 73 E CB 0.355 30.070 29.700 0.025 0.000 0.967 73 E HN 0.572 nan 8.360 nan 0.000 0.435 74 L N 0.945 122.158 121.223 -0.017 0.000 2.466 74 L HA 0.637 4.977 4.340 0.000 0.000 0.258 74 L C -1.259 175.557 176.870 -0.089 0.000 0.973 74 L CA -0.758 54.050 54.840 -0.054 0.000 0.826 74 L CB 2.493 44.514 42.059 -0.063 0.000 1.372 74 L HN 0.316 nan 8.230 nan 0.000 0.409 75 T N 3.753 118.251 114.554 -0.094 0.000 2.841 75 T HA 0.723 5.073 4.350 0.000 0.000 0.283 75 T C -0.959 173.656 174.700 -0.142 0.000 1.000 75 T CA -0.383 61.645 62.100 -0.120 0.000 0.977 75 T CB 1.622 70.439 68.868 -0.084 0.000 0.979 75 T HN 0.369 nan 8.240 nan 0.000 0.446 76 L N 3.496 124.605 121.223 -0.190 0.000 2.319 76 L HA 0.508 4.848 4.340 0.000 0.000 0.281 76 L C 0.234 176.954 176.870 -0.250 0.000 1.005 76 L CA -0.425 54.268 54.840 -0.246 0.000 0.828 76 L CB 1.292 43.205 42.059 -0.243 0.000 1.227 76 L HN 0.457 nan 8.230 nan 0.000 0.415 77 R N 3.596 123.922 120.500 -0.289 0.000 2.246 77 R HA 0.508 4.848 4.340 0.000 0.000 0.332 77 R C -1.054 175.090 176.300 -0.259 0.000 0.974 77 R CA -0.497 55.500 56.100 -0.172 0.000 0.837 77 R CB 1.027 31.273 30.300 -0.090 0.000 1.145 77 R HN 0.378 nan 8.270 nan 0.000 0.467 78 Y N -0.258 120.085 120.300 0.072 0.000 2.565 78 Y HA 0.164 4.714 4.550 0.000 0.000 0.325 78 Y C 1.746 177.685 175.900 0.065 0.000 1.221 78 Y CA -0.506 57.647 58.100 0.087 0.000 1.316 78 Y CB 1.114 39.654 38.460 0.134 0.000 1.404 78 Y HN 0.462 nan 8.280 nan 0.000 0.527 79 S N -0.441 115.401 115.700 0.236 0.000 2.368 79 S HA -0.156 4.314 4.470 0.000 0.000 0.225 79 S C 1.581 176.253 174.600 0.121 0.000 1.030 79 S CA 1.898 60.184 58.200 0.144 0.000 0.999 79 S CB -0.522 62.755 63.200 0.128 0.000 0.844 79 S HN 0.860 nan 8.310 nan 0.000 0.459 80 T N -1.525 113.098 114.554 0.114 0.000 3.069 80 T HA 0.559 4.909 4.350 0.000 0.000 0.252 80 T C 0.482 175.190 174.700 0.013 0.000 1.053 80 T CA 0.286 62.409 62.100 0.038 0.000 0.964 80 T CB 0.588 69.437 68.868 -0.032 0.000 1.005 80 T HN 0.433 nan 8.240 nan 0.000 0.532 81 G N -0.284 108.583 108.800 0.111 0.000 2.328 81 G HA2 0.475 4.435 3.960 0.000 0.000 0.295 81 G HA3 0.475 4.435 3.960 0.000 0.000 0.295 81 G C -1.538 173.535 174.900 0.289 0.000 1.413 81 G CA -0.698 44.485 45.100 0.139 0.000 0.817 81 G HN 0.200 nan 8.290 nan 0.000 0.546 82 T N -0.281 114.433 114.554 0.267 0.000 2.893 82 T HA 0.768 5.118 4.350 0.000 0.000 0.291 82 T C -0.236 174.500 174.700 0.060 0.000 1.028 82 T CA -0.278 61.929 62.100 0.177 0.000 0.995 82 T CB 1.686 70.593 68.868 0.065 0.000 1.051 82 T HN 1.663 nan 8.240 nan 0.000 0.470 83 V N -0.669 119.161 119.914 -0.140 0.000 2.876 83 V HA 0.981 5.101 4.120 0.000 0.000 0.312 83 V C -0.481 175.383 176.094 -0.383 0.000 1.085 83 V CA -0.706 61.320 62.300 -0.457 0.000 0.945 83 V CB 1.946 33.152 31.823 -1.028 0.000 1.017 83 V HN 0.835 nan 8.190 nan 0.000 0.428 84 S N 1.188 116.665 115.700 -0.371 0.000 2.569 84 S HA 1.019 5.489 4.470 0.000 0.000 0.280 84 S C -0.037 174.420 174.600 -0.238 0.000 1.111 84 S CA 0.426 58.475 58.200 -0.250 0.000 0.887 84 S CB 1.702 64.812 63.200 -0.151 0.000 1.095 84 S HN 2.085 nan 8.310 nan 0.000 0.476 85 G N 1.713 110.423 108.800 -0.150 0.000 2.485 85 G HA2 0.504 4.464 3.960 0.000 0.000 0.182 85 G HA3 0.504 4.464 3.960 0.000 0.000 0.182 85 G C -1.814 173.110 174.900 0.041 0.000 1.172 85 G CA -0.049 45.002 45.100 -0.081 0.000 0.996 85 G HN 1.203 nan 8.290 nan 0.000 0.496 86 F N -0.785 119.111 119.950 -0.089 0.000 2.626 86 F HA 0.849 5.376 4.527 0.000 0.000 0.311 86 F C -0.734 174.982 175.800 -0.140 0.000 1.088 86 F CA -1.561 56.381 58.000 -0.096 0.000 0.949 86 F CB 1.103 40.063 39.000 -0.068 0.000 1.322 86 F HN 0.450 nan 8.300 nan 0.000 0.461 87 L N 2.109 123.317 121.223 -0.025 0.000 2.395 87 L HA 0.620 4.960 4.340 0.000 0.000 0.269 87 L C -0.061 176.687 176.870 -0.204 0.000 1.133 87 L CA -0.131 54.595 54.840 -0.191 0.000 0.812 87 L CB 1.404 43.385 42.059 -0.130 0.000 1.125 87 L HN 0.831 nan 8.230 nan 0.000 0.452 88 S N 1.057 116.458 115.700 -0.498 0.000 2.579 88 S HA 0.412 4.882 4.470 0.000 0.000 0.272 88 S C -1.346 172.918 174.600 -0.560 0.000 1.141 88 S CA -0.700 57.228 58.200 -0.453 0.000 0.843 88 S CB 2.459 65.435 63.200 -0.373 0.000 1.122 88 S HN 0.582 nan 8.310 nan 0.000 0.468 89 Q N 1.084 120.737 119.800 -0.246 0.000 2.375 89 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 89 Q C -2.018 174.089 176.000 0.179 0.000 1.074 89 Q CA -0.463 55.325 55.803 -0.025 0.000 0.808 89 Q CB 1.759 30.460 28.738 -0.062 0.000 1.327 89 Q HN 0.692 nan 8.270 nan 0.000 0.441 90 D N 1.501 122.079 120.400 0.297 0.000 2.764 90 D HA 0.238 4.878 4.640 0.000 0.000 0.293 90 D C -1.148 175.244 176.300 0.153 0.000 1.287 90 D CA -0.519 53.647 54.000 0.276 0.000 0.768 90 D CB 1.134 42.190 40.800 0.427 0.000 1.288 90 D HN 0.667 nan 8.370 nan 0.000 0.426 91 I N -0.312 120.329 120.570 0.119 0.000 2.441 91 I HA 0.514 4.684 4.170 0.000 0.000 0.287 91 I C -0.235 175.888 176.117 0.010 0.000 1.049 91 I CA -0.355 60.982 61.300 0.061 0.000 1.381 91 I CB 0.700 38.741 38.000 0.068 0.000 1.409 91 I HN 0.190 nan 8.210 nan 0.000 0.523 92 I N 5.260 125.817 120.570 -0.022 0.000 2.406 92 I HA 0.288 4.458 4.170 0.000 0.000 0.290 92 I C -0.174 175.935 176.117 -0.014 0.000 0.999 92 I CA -0.399 60.864 61.300 -0.063 0.000 1.124 92 I CB 2.211 40.134 38.000 -0.127 0.000 1.289 92 I HN 0.642 nan 8.210 nan 0.000 0.441 93 T N 5.949 120.505 114.554 0.005 0.000 2.749 93 T HA 0.494 4.844 4.350 0.000 0.000 0.287 93 T C -0.328 174.395 174.700 0.038 0.000 0.970 93 T CA -0.385 61.729 62.100 0.024 0.000 0.980 93 T CB 1.116 70.005 68.868 0.034 0.000 0.924 93 T HN 0.228 nan 8.240 nan 0.000 0.456 94 V N 2.307 122.246 119.914 0.041 0.000 2.524 94 V HA 0.609 4.729 4.120 0.000 0.000 0.297 94 V C 0.972 177.087 176.094 0.035 0.000 1.035 94 V CA -0.813 61.526 62.300 0.066 0.000 0.867 94 V CB 1.231 33.109 31.823 0.092 0.000 1.004 94 V HN 1.108 nan 8.190 nan 0.000 0.426 95 G N 3.171 111.988 108.800 0.029 0.000 2.321 95 G HA2 0.049 4.009 3.960 0.000 0.000 0.287 95 G HA3 0.049 4.009 3.960 0.000 0.000 0.287 95 G C 1.268 176.175 174.900 0.011 0.000 1.018 95 G CA 1.229 46.332 45.100 0.004 0.000 0.855 95 G HN 2.386 nan 8.290 nan 0.000 0.507 96 G N -1.628 107.184 108.800 0.019 0.000 2.258 96 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 96 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 96 G C 0.471 175.380 174.900 0.015 0.000 1.006 96 G CA 0.246 45.357 45.100 0.017 0.000 0.620 96 G HN 1.208 nan 8.290 nan 0.000 0.511 97 I N 2.061 122.639 120.570 0.013 0.000 2.428 97 I HA 0.442 4.612 4.170 0.000 0.000 0.289 97 I C 0.109 176.231 176.117 0.009 0.000 1.019 97 I CA -0.177 61.127 61.300 0.007 0.000 1.351 97 I CB 1.630 39.629 38.000 -0.001 0.000 1.412 97 I HN 0.013 nan 8.210 nan 0.000 0.513 98 T N 6.096 120.653 114.554 0.006 0.000 2.770 98 T HA 0.539 4.889 4.350 0.000 0.000 0.283 98 T C -0.429 174.272 174.700 0.002 0.000 0.988 98 T CA -0.526 61.579 62.100 0.009 0.000 0.957 98 T CB 1.231 70.108 68.868 0.015 0.000 0.930 98 T HN 0.429 nan 8.240 nan 0.000 0.443 99 V N 0.880 120.795 119.914 0.001 0.000 2.925 99 V HA 0.727 4.848 4.120 0.000 0.000 0.311 99 V C -0.054 176.046 176.094 0.009 0.000 1.104 99 V CA -0.958 61.340 62.300 -0.002 0.000 0.954 99 V CB 1.833 33.647 31.823 -0.014 0.000 1.022 99 V HN 0.690 nan 8.190 nan 0.000 0.427 100 T N 3.775 118.338 114.554 0.016 0.000 2.832 100 T HA 0.583 4.933 4.350 0.000 0.000 0.296 100 T C -0.385 174.337 174.700 0.035 0.000 0.968 100 T CA 0.199 62.318 62.100 0.032 0.000 1.107 100 T CB 0.980 69.865 68.868 0.029 0.000 0.916 100 T HN 0.978 nan 8.240 nan 0.000 0.517 101 Q N 2.516 122.356 119.800 0.066 0.000 2.345 101 Q HA 0.488 4.828 4.340 0.000 0.000 0.275 101 Q C -1.372 174.729 176.000 0.169 0.000 1.063 101 Q CA -0.713 55.141 55.803 0.086 0.000 0.819 101 Q CB 1.395 30.165 28.738 0.054 0.000 1.356 101 Q HN 0.422 nan 8.270 nan 0.000 0.418 102 M N 4.553 124.217 119.600 0.106 0.000 2.144 102 M HA 0.448 4.928 4.480 0.000 0.000 0.356 102 M C -1.169 175.201 176.300 0.116 0.000 1.217 102 M CA -0.192 55.136 55.300 0.046 0.000 1.087 102 M CB -0.049 32.540 32.600 -0.017 0.000 1.609 102 M HN 0.703 nan 8.290 nan 0.000 0.467 103 F N 0.494 120.384 119.950 -0.100 0.000 2.664 103 F HA 0.898 5.425 4.527 0.000 0.000 0.317 103 F C -0.022 175.702 175.800 -0.128 0.000 1.108 103 F CA -1.508 56.422 58.000 -0.115 0.000 0.957 103 F CB 0.779 39.666 39.000 -0.188 0.000 1.365 103 F HN 0.505 nan 8.300 nan 0.000 0.475 104 G N 0.331 109.140 108.800 0.015 0.000 2.356 104 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 104 G HA3 0.481 4.441 3.960 0.000 0.000 0.298 104 G C -1.379 173.428 174.900 -0.155 0.000 1.145 104 G CA -0.605 44.406 45.100 -0.149 0.000 0.850 104 G HN 0.688 nan 8.290 nan 0.000 0.487 105 E N 1.394 121.290 120.200 -0.507 0.000 2.081 105 E HA 0.264 4.614 4.350 0.000 0.000 0.276 105 E C -0.503 175.825 176.600 -0.455 0.000 0.950 105 E CA -0.423 55.691 56.400 -0.477 0.000 0.776 105 E CB 2.002 31.169 29.700 -0.888 0.000 1.094 105 E HN 0.180 nan 8.360 nan 0.000 0.402 106 V N 3.409 123.198 119.914 -0.210 0.000 2.461 106 V HA 0.044 4.164 4.120 0.000 0.000 0.275 106 V C 1.244 177.218 176.094 -0.200 0.000 1.047 106 V CA 0.274 62.410 62.300 -0.273 0.000 0.955 106 V CB 1.176 32.752 31.823 -0.411 0.000 0.988 106 V HN 0.828 nan 8.190 nan 0.000 0.471 107 T N 0.556 114.998 114.554 -0.188 0.000 3.044 107 T HA 0.336 4.686 4.350 0.000 0.000 0.260 107 T C 0.246 174.754 174.700 -0.320 0.000 1.019 107 T CA -0.181 61.854 62.100 -0.107 0.000 0.921 107 T CB 0.103 69.016 68.868 0.074 0.000 1.053 107 T HN 0.638 nan 8.240 nan 0.000 0.533 108 E N 1.143 121.026 120.200 -0.528 0.000 2.283 108 E HA 0.502 4.852 4.350 0.000 0.000 0.258 108 E C -1.560 174.540 176.600 -0.834 0.000 0.893 108 E CA -0.263 55.549 56.400 -0.980 0.000 0.798 108 E CB 2.153 31.574 29.700 -0.465 0.000 1.242 108 E HN 0.267 nan 8.360 nan 0.000 0.414 109 M N 4.908 123.928 119.600 -0.967 0.000 2.037 109 M HA 0.303 4.783 4.480 0.000 0.000 0.255 109 M C -2.714 173.516 176.300 -0.117 0.000 0.914 109 M CA -1.959 53.007 55.300 -0.558 0.000 0.986 109 M CB 1.471 33.726 32.600 -0.576 0.000 1.947 109 M HN 0.128 nan 8.290 nan 0.000 0.419 110 P HA 0.004 nan 4.420 nan 0.000 0.262 110 P C 0.347 177.816 177.300 0.280 0.000 1.182 110 P CA 0.451 63.710 63.100 0.265 0.000 0.761 110 P CB 0.722 32.555 31.700 0.222 0.000 0.795 111 A N 4.368 127.312 122.820 0.206 0.000 1.927 111 A HA -0.156 4.164 4.320 0.000 0.000 0.220 111 A C 1.057 178.678 177.584 0.062 0.000 1.185 111 A CA 1.501 53.613 52.037 0.125 0.000 0.639 111 A CB -0.761 18.282 19.000 0.071 0.000 0.820 111 A HN 0.508 nan 8.150 nan 0.000 0.451 112 L N -0.061 121.188 121.223 0.042 0.000 2.287 112 L HA 0.385 4.725 4.340 0.000 0.000 0.287 112 L C -1.583 175.258 176.870 -0.048 0.000 1.022 112 L CA -1.298 53.517 54.840 -0.040 0.000 0.814 112 L CB 1.881 43.917 42.059 -0.038 0.000 1.217 112 L HN 0.100 nan 8.230 nan 0.000 0.420 113 P HA 0.078 nan 4.420 nan 0.000 0.267 113 P C 1.177 178.241 177.300 -0.394 0.000 1.289 113 P CA 0.252 63.155 63.100 -0.328 0.000 0.866 113 P CB 0.232 31.685 31.700 -0.412 0.000 1.309 114 F N -0.385 119.518 119.950 -0.077 0.000 2.408 114 F HA -0.029 4.498 4.527 0.000 0.000 0.300 114 F C 2.387 178.148 175.800 -0.065 0.000 1.090 114 F CA 0.782 58.710 58.000 -0.120 0.000 1.427 114 F CB -0.649 38.278 39.000 -0.121 0.000 1.070 114 F HN -0.157 nan 8.300 nan 0.000 0.549 115 M N -0.518 119.110 119.600 0.047 0.000 2.394 115 M HA -0.054 4.426 4.480 0.000 0.000 0.264 115 M C 1.724 177.960 176.300 -0.107 0.000 1.073 115 M CA 1.302 56.578 55.300 -0.040 0.000 1.111 115 M CB -0.830 31.692 32.600 -0.129 0.000 1.401 115 M HN 0.208 nan 8.290 nan 0.000 0.448 116 L N -0.609 120.539 121.223 -0.124 0.000 2.592 116 L HA 0.203 4.543 4.340 0.000 0.000 0.227 116 L C 0.789 177.552 176.870 -0.180 0.000 1.127 116 L CA -0.537 54.224 54.840 -0.132 0.000 0.884 116 L CB -0.371 41.614 42.059 -0.123 0.000 1.065 116 L HN 0.014 nan 8.230 nan 0.000 0.457 117 A N -0.003 122.664 122.820 -0.254 0.000 2.320 117 A HA 0.208 4.528 4.320 0.000 0.000 0.287 117 A C 1.073 178.394 177.584 -0.437 0.000 1.181 117 A CA -0.372 51.339 52.037 -0.543 0.000 0.831 117 A CB 0.639 19.063 19.000 -0.961 0.000 1.102 117 A HN 0.115 nan 8.150 nan 0.000 0.513 118 E N 1.678 121.547 120.200 -0.551 0.000 2.112 118 E HA -0.023 4.327 4.350 0.000 0.000 0.190 118 E C 0.250 176.546 176.600 -0.506 0.000 0.979 118 E CA 0.699 56.757 56.400 -0.569 0.000 0.814 118 E CB -0.086 29.159 29.700 -0.759 0.000 0.762 118 E HN 0.766 nan 8.360 nan 0.000 0.460 119 F N 0.302 119.985 119.950 -0.446 0.000 2.403 119 F HA 0.224 4.751 4.527 0.000 0.000 0.320 119 F C 1.069 176.789 175.800 -0.132 0.000 1.176 119 F CA -0.622 57.120 58.000 -0.429 0.000 1.206 119 F CB 0.378 39.166 39.000 -0.354 0.000 1.235 119 F HN -0.301 nan 8.300 nan 0.000 0.565 120 D N 0.115 120.547 120.400 0.054 0.000 2.338 120 D HA 0.230 4.870 4.640 0.000 0.000 0.224 120 D C 0.908 177.065 176.300 -0.238 0.000 0.967 120 D CA 1.073 55.069 54.000 -0.007 0.000 0.896 120 D CB 0.461 41.394 40.800 0.221 0.000 1.028 120 D HN 0.733 nan 8.370 nan 0.000 0.493 121 G N -0.253 108.356 108.800 -0.319 0.000 2.911 121 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 121 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 121 G C -1.534 172.803 174.900 -0.938 0.000 1.283 121 G CA -0.312 44.147 45.100 -1.068 0.000 0.805 121 G HN -0.038 nan 8.290 nan 0.000 0.548 122 V N -0.576 118.555 119.914 -1.305 0.000 2.841 122 V HA 0.604 4.724 4.120 0.000 0.000 0.310 122 V C -0.761 174.969 176.094 -0.607 0.000 1.090 122 V CA -0.679 61.125 62.300 -0.826 0.000 0.930 122 V CB 2.011 33.496 31.823 -0.564 0.000 1.014 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 V N 2.791 122.391 119.914 -0.523 0.000 2.326 123 V HA 0.565 4.685 4.120 0.000 0.000 0.281 123 V C 0.797 176.792 176.094 -0.166 0.000 1.015 123 V CA -0.376 61.700 62.300 -0.372 0.000 0.823 123 V CB 1.493 32.976 31.823 -0.566 0.000 1.009 123 V HN 1.032 nan 8.190 nan 0.000 0.436 124 G N 5.096 113.871 108.800 -0.041 0.000 2.365 124 G HA2 0.337 4.297 3.960 0.000 0.000 0.249 124 G HA3 0.337 4.297 3.960 0.000 0.000 0.249 124 G C 0.513 175.424 174.900 0.018 0.000 1.288 124 G CA -0.302 44.819 45.100 0.036 0.000 0.887 124 G HN 0.543 nan 8.290 nan 0.000 0.524 125 M N 2.636 122.239 119.600 0.005 0.000 2.346 125 M HA 0.192 4.672 4.480 0.000 0.000 0.280 125 M C 1.334 177.716 176.300 0.137 0.000 1.075 125 M CA -0.568 54.670 55.300 -0.103 0.000 0.989 125 M CB 0.337 32.730 32.600 -0.346 0.000 1.447 125 M HN 0.540 nan 8.290 nan 0.000 0.511 126 G N 0.103 109.025 108.800 0.202 0.000 2.588 126 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 126 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 126 G C -0.594 174.355 174.900 0.083 0.000 1.307 126 G CA -0.482 44.786 45.100 0.280 0.000 1.016 126 G HN 0.126 nan 8.290 nan 0.000 0.503 127 F N -1.112 118.835 119.950 -0.006 0.000 2.378 127 F HA 0.302 4.829 4.527 0.000 0.000 0.319 127 F C 1.685 177.487 175.800 0.003 0.000 1.155 127 F CA -0.558 57.421 58.000 -0.036 0.000 1.157 127 F CB 1.192 40.093 39.000 -0.165 0.000 1.252 127 F HN 0.279 nan 8.300 nan 0.000 0.550 128 I N 0.626 121.320 120.570 0.207 0.000 2.567 128 I HA -0.220 3.950 4.170 0.000 0.000 0.257 128 I C 1.589 177.758 176.117 0.088 0.000 1.184 128 I CA 1.226 62.598 61.300 0.119 0.000 1.451 128 I CB -0.091 37.964 38.000 0.092 0.000 1.089 128 I HN 0.663 nan 8.210 nan 0.000 0.441 129 E N 0.456 120.709 120.200 0.088 0.000 2.265 129 E HA -0.220 4.130 4.350 0.000 0.000 0.196 129 E C 1.586 178.201 176.600 0.024 0.000 0.996 129 E CA 0.898 57.313 56.400 0.025 0.000 0.832 129 E CB 0.003 29.682 29.700 -0.036 0.000 0.756 129 E HN 0.486 nan 8.360 nan 0.000 0.491 130 Q N -0.724 119.110 119.800 0.057 0.000 2.247 130 Q HA 0.319 4.659 4.340 0.000 0.000 0.211 130 Q C -0.194 175.831 176.000 0.040 0.000 0.861 130 Q CA 0.063 55.893 55.803 0.044 0.000 0.949 130 Q CB 0.795 29.574 28.738 0.068 0.000 1.115 130 Q HN 0.147 nan 8.270 nan 0.000 0.507 131 A N 1.571 124.420 122.820 0.048 0.000 2.450 131 A HA 0.312 4.632 4.320 0.000 0.000 0.255 131 A C 0.210 177.802 177.584 0.013 0.000 1.096 131 A CA -0.329 51.731 52.037 0.038 0.000 0.778 131 A CB 0.181 19.210 19.000 0.048 0.000 1.031 131 A HN 0.112 nan 8.150 nan 0.000 0.494 132 I N 1.911 122.480 120.570 -0.001 0.000 2.529 132 I HA 0.285 4.455 4.170 0.000 0.000 0.284 132 I C 1.541 177.650 176.117 -0.014 0.000 1.082 132 I CA 1.474 62.762 61.300 -0.019 0.000 1.406 132 I CB -0.017 37.957 38.000 -0.043 0.000 1.405 132 I HN 1.116 nan 8.210 nan 0.000 0.548 133 G N 6.144 114.933 108.800 -0.017 0.000 2.166 133 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 133 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 133 G C 0.667 175.562 174.900 -0.010 0.000 0.986 133 G CA 0.121 45.211 45.100 -0.017 0.000 0.683 133 G HN 0.630 nan 8.290 nan 0.000 0.527 134 R N -2.652 117.847 120.500 -0.002 0.000 3.322 134 R HA -0.164 4.176 4.340 0.000 0.000 0.253 134 R C 0.468 176.772 176.300 0.007 0.000 0.987 134 R CA 1.049 57.152 56.100 0.005 0.000 0.666 134 R CB -2.639 27.662 30.300 0.001 0.000 1.072 134 R HN 0.872 nan 8.270 nan 0.000 0.447 135 V N 1.228 121.148 119.914 0.010 0.000 2.465 135 V HA 0.144 4.264 4.120 0.000 0.000 0.279 135 V C 1.137 177.247 176.094 0.026 0.000 1.045 135 V CA -0.317 61.990 62.300 0.011 0.000 0.938 135 V CB 1.897 33.726 31.823 0.009 0.000 0.986 135 V HN 0.290 nan 8.190 nan 0.000 0.467 136 T N 8.504 123.072 114.554 0.024 0.000 2.871 136 T HA 0.118 4.468 4.350 0.000 0.000 0.296 136 T C -2.277 172.449 174.700 0.043 0.000 0.998 136 T CA -0.256 61.864 62.100 0.033 0.000 1.162 136 T CB 0.405 69.287 68.868 0.023 0.000 0.947 136 T HN 0.479 nan 8.240 nan 0.000 0.536 137 P HA 0.220 nan 4.420 nan 0.000 0.271 137 P C 1.151 178.488 177.300 0.062 0.000 1.218 137 P CA -0.477 62.664 63.100 0.068 0.000 0.780 137 P CB 0.566 32.319 31.700 0.088 0.000 0.901 138 I N 1.666 122.271 120.570 0.058 0.000 2.335 138 I HA -0.269 3.901 4.170 0.000 0.000 0.251 138 I C 1.635 177.787 176.117 0.058 0.000 1.129 138 I CA 1.497 62.825 61.300 0.046 0.000 1.402 138 I CB -0.122 37.902 38.000 0.040 0.000 1.069 138 I HN 0.302 nan 8.210 nan 0.000 0.424 139 F N 1.111 121.030 119.950 -0.052 0.000 2.367 139 F HA -0.194 4.333 4.527 0.000 0.000 0.298 139 F C 2.080 177.880 175.800 0.001 0.000 1.094 139 F CA 1.257 59.225 58.000 -0.053 0.000 1.409 139 F CB -0.078 38.856 39.000 -0.110 0.000 1.064 139 F HN 0.120 nan 8.300 nan 0.000 0.528 140 D N 0.024 120.443 120.400 0.032 0.000 2.144 140 D HA -0.167 4.473 4.640 0.000 0.000 0.200 140 D C 1.693 177.943 176.300 -0.083 0.000 0.978 140 D CA 1.196 55.187 54.000 -0.015 0.000 0.833 140 D CB -0.494 40.333 40.800 0.046 0.000 0.961 140 D HN 0.452 nan 8.370 nan 0.000 0.470 141 N N 0.266 118.927 118.700 -0.065 0.000 2.188 141 N HA -0.054 4.686 4.740 0.000 0.000 0.184 141 N C 2.017 177.460 175.510 -0.111 0.000 1.018 141 N CA 0.409 53.421 53.050 -0.063 0.000 0.858 141 N CB 0.171 38.640 38.487 -0.029 0.000 0.989 141 N HN 0.131 nan 8.380 nan 0.000 0.426 142 I N 0.915 121.372 120.570 -0.189 0.000 2.252 142 I HA -0.209 3.961 4.170 0.000 0.000 0.245 142 I C 1.992 177.947 176.117 -0.270 0.000 1.102 142 I CA 0.939 62.101 61.300 -0.230 0.000 1.385 142 I CB -0.196 37.621 38.000 -0.305 0.000 1.064 142 I HN 0.144 nan 8.210 nan 0.000 0.414 143 I N 0.358 120.696 120.570 -0.386 0.000 2.286 143 I HA -0.274 3.897 4.170 0.000 0.000 0.248 143 I C 2.485 178.523 176.117 -0.132 0.000 1.115 143 I CA 1.224 62.358 61.300 -0.277 0.000 1.392 143 I CB -0.257 37.593 38.000 -0.251 0.000 1.065 143 I HN 0.145 nan 8.210 nan 0.000 0.418 144 S N 0.119 115.756 115.700 -0.105 0.000 2.469 144 S HA -0.204 4.266 4.470 0.000 0.000 0.238 144 S C 1.809 176.380 174.600 -0.048 0.000 0.998 144 S CA 1.035 59.200 58.200 -0.057 0.000 0.957 144 S CB -0.222 62.953 63.200 -0.041 0.000 0.764 144 S HN 0.515 nan 8.310 nan 0.000 0.514 145 Q N 0.064 119.826 119.800 -0.063 0.000 2.311 145 Q HA 0.122 4.462 4.340 0.000 0.000 0.203 145 Q C 1.296 177.274 176.000 -0.036 0.000 0.954 145 Q CA 0.405 56.182 55.803 -0.044 0.000 0.885 145 Q CB -0.097 28.612 28.738 -0.048 0.000 0.963 145 Q HN 0.586 nan 8.270 nan 0.000 0.471 146 G N 1.302 110.076 108.800 -0.044 0.000 2.314 146 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 146 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 146 G C 0.572 175.460 174.900 -0.020 0.000 1.059 146 G CA 0.463 45.547 45.100 -0.028 0.000 0.982 146 G HN 0.410 nan 8.290 nan 0.000 0.505 147 V N -3.304 116.594 119.914 -0.027 0.000 3.455 147 V HA 0.517 4.637 4.120 0.000 0.000 0.250 147 V C 1.498 177.590 176.094 -0.003 0.000 1.230 147 V CA 0.303 62.595 62.300 -0.013 0.000 1.105 147 V CB -0.080 31.733 31.823 -0.016 0.000 0.850 147 V HN 0.353 nan 8.190 nan 0.000 0.461 148 L N 1.238 122.456 121.223 -0.008 0.000 2.461 148 L HA 0.285 4.625 4.340 0.000 0.000 0.272 148 L C 1.507 178.399 176.870 0.036 0.000 1.197 148 L CA -0.158 54.696 54.840 0.024 0.000 0.836 148 L CB 0.559 42.638 42.059 0.032 0.000 1.105 148 L HN 0.089 nan 8.230 nan 0.000 0.477 149 K N 0.921 121.352 120.400 0.051 0.000 2.365 149 K HA 0.108 4.428 4.320 0.000 0.000 0.197 149 K C -0.337 176.298 176.600 0.058 0.000 1.042 149 K CA 0.784 57.099 56.287 0.048 0.000 0.987 149 K CB 0.283 32.811 32.500 0.046 0.000 0.779 149 K HN 0.511 nan 8.250 nan 0.000 0.484 150 E N -0.617 119.634 120.200 0.085 0.000 2.352 150 E HA 0.108 4.458 4.350 0.000 0.000 0.280 150 E C -1.447 175.253 176.600 0.166 0.000 0.930 150 E CA -0.487 55.973 56.400 0.100 0.000 0.765 150 E CB 1.593 31.345 29.700 0.087 0.000 1.219 150 E HN -0.129 nan 8.360 nan 0.000 0.434 151 D N 1.782 122.288 120.400 0.177 0.000 2.934 151 D HA 0.134 4.774 4.640 0.000 0.000 0.237 151 D C -0.726 175.795 176.300 0.369 0.000 1.158 151 D CA 0.401 54.581 54.000 0.300 0.000 0.971 151 D CB 0.149 41.085 40.800 0.228 0.000 1.123 151 D HN 0.191 nan 8.370 nan 0.000 0.467 152 V N -1.430 118.693 119.914 0.348 0.000 3.087 152 V HA 0.832 4.952 4.120 0.000 0.000 0.306 152 V C -1.165 175.023 176.094 0.156 0.000 1.187 152 V CA -1.211 61.168 62.300 0.131 0.000 0.999 152 V CB 1.811 33.634 31.823 -0.001 0.000 1.049 152 V HN 0.016 nan 8.190 nan 0.000 0.431 153 F N 0.506 120.363 119.950 -0.154 0.000 2.588 153 F HA 0.964 5.491 4.527 0.000 0.000 0.314 153 F C -0.353 175.410 175.800 -0.063 0.000 1.069 153 F CA -0.882 57.015 58.000 -0.172 0.000 0.931 153 F CB 1.764 40.515 39.000 -0.415 0.000 1.260 153 F HN 0.546 nan 8.300 nan 0.000 0.465 154 S N 1.534 117.283 115.700 0.082 0.000 2.536 154 S HA 0.716 5.186 4.470 0.000 0.000 0.287 154 S C -1.602 172.903 174.600 -0.159 0.000 1.101 154 S CA -0.513 57.674 58.200 -0.021 0.000 0.950 154 S CB 1.399 64.622 63.200 0.038 0.000 1.056 154 S HN 0.479 nan 8.310 nan 0.000 0.481 155 F N 2.343 122.062 119.950 -0.385 0.000 2.458 155 F HA 0.501 5.028 4.527 0.000 0.000 0.336 155 F C -0.494 174.970 175.800 -0.561 0.000 1.114 155 F CA -0.757 56.990 58.000 -0.422 0.000 0.987 155 F CB 1.213 39.930 39.000 -0.471 0.000 1.130 155 F HN 0.605 nan 8.300 nan 0.000 0.458 156 Y N 4.538 124.677 120.300 -0.269 0.000 2.326 156 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 156 Y C -1.884 174.042 175.900 0.043 0.000 0.973 156 Y CA -1.582 56.472 58.100 -0.075 0.000 1.162 156 Y CB 0.723 39.242 38.460 0.099 0.000 1.147 156 Y HN 0.564 nan 8.280 nan 0.000 0.456 157 Y N 6.416 126.279 120.300 -0.727 0.000 2.345 157 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 157 Y C 0.398 175.823 175.900 -0.791 0.000 0.959 157 Y CA -1.058 56.565 58.100 -0.795 0.000 1.204 157 Y CB 1.277 39.190 38.460 -0.911 0.000 1.135 157 Y HN 0.691 nan 8.280 nan 0.000 0.477 158 N N 2.191 120.587 118.700 -0.507 0.000 2.381 158 N HA 0.200 4.940 4.740 0.000 0.000 0.254 158 N C -0.418 175.100 175.510 0.012 0.000 1.264 158 N CA -0.682 52.215 53.050 -0.254 0.000 0.942 158 N CB 0.729 39.185 38.487 -0.051 0.000 1.190 158 N HN 0.573 nan 8.380 nan 0.000 0.495 159 R N 0.801 121.317 120.500 0.027 0.000 2.582 159 R HA 0.010 4.350 4.340 0.000 0.000 0.271 159 R C 0.821 177.140 176.300 0.031 0.000 1.078 159 R CA -0.315 55.806 56.100 0.034 0.000 1.127 159 R CB 0.358 30.668 30.300 0.016 0.000 1.038 159 R HN 0.608 nan 8.270 nan 0.000 0.500 160 D N 0.862 121.270 120.400 0.013 0.000 2.192 160 D HA -0.281 4.359 4.640 0.000 0.000 0.189 160 D C 0.622 176.917 176.300 -0.009 0.000 1.007 160 D CA 2.042 56.033 54.000 -0.015 0.000 0.859 160 D CB -0.023 40.772 40.800 -0.008 0.000 0.936 160 D HN 0.452 nan 8.370 nan 0.000 0.447 161 S N -1.505 114.199 115.700 0.007 0.000 3.366 161 S HA -0.309 4.161 4.470 0.000 0.000 0.625 161 S C 1.418 176.024 174.600 0.009 0.000 2.797 161 S CA 3.973 62.182 58.200 0.015 0.000 3.953 161 S CB -1.379 61.837 63.200 0.028 0.000 0.301 161 S HN 1.410 nan 8.310 nan 0.000 1.237 162 E N -3.458 116.751 120.200 0.015 0.000 4.363 162 E HA -0.168 4.182 4.350 0.000 0.000 0.168 162 E C 0.602 177.212 176.600 0.017 0.000 1.142 162 E CA 2.770 59.179 56.400 0.015 0.000 2.522 162 E CB -2.787 26.918 29.700 0.009 0.000 1.706 162 E HN 2.811 nan 8.360 nan 0.000 0.510 166 G N 0.960 109.791 108.800 0.051 0.000 2.422 166 G HA2 0.445 4.405 3.960 0.000 0.000 0.218 166 G HA3 0.445 4.405 3.960 0.000 0.000 0.218 166 G C 0.576 175.539 174.900 0.106 0.000 1.140 166 G CA 0.896 46.014 45.100 0.029 0.000 0.775 166 G HN 1.450 nan 8.290 nan 0.000 0.545 167 G N -2.047 106.827 108.800 0.123 0.000 2.320 167 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 167 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 167 G C -1.999 173.020 174.900 0.197 0.000 1.306 167 G CA -0.094 45.088 45.100 0.136 0.000 0.836 167 G HN 0.495 nan 8.290 nan 0.000 0.517 168 Q N -0.536 119.390 119.800 0.210 0.000 2.403 168 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 168 Q C -1.898 174.055 176.000 -0.077 0.000 0.991 168 Q CA -0.711 55.150 55.803 0.097 0.000 0.906 168 Q CB 2.088 30.932 28.738 0.177 0.000 1.422 168 Q HN 0.624 nan 8.270 nan 0.000 0.400 169 I N 2.922 123.328 120.570 -0.272 0.000 2.441 169 I HA 0.499 4.669 4.170 0.000 0.000 0.295 169 I C -0.578 175.385 176.117 -0.257 0.000 0.994 169 I CA -1.111 59.878 61.300 -0.519 0.000 1.144 169 I CB 2.087 39.528 38.000 -0.933 0.000 1.314 169 I HN 0.352 nan 8.210 nan 0.000 0.445 170 V N 6.725 126.553 119.914 -0.144 0.000 2.409 170 V HA 0.343 4.463 4.120 0.000 0.000 0.291 170 V C -0.368 175.746 176.094 0.034 0.000 1.020 170 V CA -0.683 61.615 62.300 -0.004 0.000 0.848 170 V CB 1.712 33.604 31.823 0.114 0.000 0.990 170 V HN 0.338 nan 8.190 nan 0.000 0.430 171 L N 4.378 125.633 121.223 0.054 0.000 2.264 171 L HA 0.752 5.092 4.340 0.000 0.000 0.289 171 L C 1.095 178.081 176.870 0.193 0.000 1.044 171 L CA 1.054 56.001 54.840 0.177 0.000 0.807 171 L CB 0.414 42.563 42.059 0.150 0.000 1.192 171 L HN 0.963 nan 8.230 nan 0.000 0.425 172 G N 2.035 110.996 108.800 0.269 0.000 2.195 172 G HA2 0.038 3.998 3.960 0.000 0.000 0.224 172 G HA3 0.038 3.998 3.960 0.000 0.000 0.224 172 G C 0.360 175.349 174.900 0.149 0.000 0.990 172 G CA 0.079 45.298 45.100 0.199 0.000 0.639 172 G HN 1.244 nan 8.290 nan 0.000 0.514 173 G N -1.496 107.390 108.800 0.143 0.000 2.435 173 G HA2 0.673 4.633 3.960 0.000 0.000 0.228 173 G HA3 0.673 4.633 3.960 0.000 0.000 0.228 173 G C -0.979 174.015 174.900 0.158 0.000 1.198 173 G CA 0.808 45.983 45.100 0.124 0.000 0.948 173 G HN 1.230 nan 8.290 nan 0.000 0.487 174 S N -0.392 115.438 115.700 0.217 0.000 2.595 174 S HA 0.619 5.089 4.470 0.000 0.000 0.281 174 S C -1.966 172.837 174.600 0.339 0.000 1.117 174 S CA -0.498 57.929 58.200 0.378 0.000 0.873 174 S CB 2.144 65.616 63.200 0.453 0.000 1.108 174 S HN 0.628 nan 8.310 nan 0.000 0.477 175 D N 1.519 122.137 120.400 0.363 0.000 2.454 175 D HA 0.418 5.058 4.640 0.000 0.000 0.225 175 D C -1.933 174.296 176.300 -0.117 0.000 1.081 175 D CA -2.253 51.825 54.000 0.130 0.000 0.864 175 D CB 1.455 42.355 40.800 0.165 0.000 1.040 175 D HN 0.015 nan 8.370 nan 0.000 0.517 176 P HA -0.166 nan 4.420 nan 0.000 0.220 176 P C 1.096 177.958 177.300 -0.731 0.000 1.144 176 P CA 0.879 63.517 63.100 -0.769 0.000 0.800 176 P CB 0.394 31.851 31.700 -0.406 0.000 0.772 177 Q N -1.192 118.292 119.800 -0.527 0.000 2.291 177 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 177 Q C 0.919 176.476 176.000 -0.739 0.000 0.970 177 Q CA 1.540 56.988 55.803 -0.592 0.000 0.876 177 Q CB -0.568 27.802 28.738 -0.614 0.000 0.935 177 Q HN 0.432 nan 8.270 nan 0.000 0.455 178 H N -1.686 117.128 119.070 -0.427 0.000 2.528 178 H HA 0.229 4.785 4.556 0.000 0.000 0.282 178 H C -1.172 174.010 175.328 -0.243 0.000 1.097 178 H CA -0.246 55.547 56.048 -0.424 0.000 1.121 178 H CB 0.392 29.756 29.762 -0.663 0.000 1.590 178 H HN 0.198 nan 8.280 nan 0.000 0.553 179 Y N -1.205 118.892 120.300 -0.337 0.000 2.609 179 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 179 Y C -1.475 174.268 175.900 -0.261 0.000 1.129 179 Y CA -1.493 56.428 58.100 -0.298 0.000 1.040 179 Y CB 1.359 39.503 38.460 -0.528 0.000 1.310 179 Y HN 0.074 nan 8.280 nan 0.000 0.460 180 E N 1.058 121.250 120.200 -0.015 0.000 2.433 180 E HA 0.717 5.068 4.350 0.000 0.000 0.273 180 E C -0.057 176.549 176.600 0.009 0.000 0.950 180 E CA -1.125 55.228 56.400 -0.079 0.000 0.796 180 E CB 2.270 31.922 29.700 -0.079 0.000 1.330 180 E HN 1.529 nan 8.360 nan 0.000 0.455 181 G N 1.059 109.849 108.800 -0.018 0.000 2.698 181 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 181 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 181 G C -0.848 174.038 174.900 -0.024 0.000 1.352 181 G CA -0.042 45.059 45.100 0.003 0.000 0.879 181 G HN 0.945 nan 8.290 nan 0.000 0.567 182 N N -1.230 117.429 118.700 -0.068 0.000 2.457 182 N HA 0.747 5.487 4.740 0.000 0.000 0.290 182 N C -0.485 174.812 175.510 -0.354 0.000 1.232 182 N CA -1.031 51.923 53.050 -0.161 0.000 0.852 182 N CB 0.726 39.153 38.487 -0.102 0.000 1.313 182 N HN 0.487 nan 8.380 nan 0.000 0.522 183 F N -0.751 119.025 119.950 -0.291 0.000 2.410 183 F HA 0.257 4.784 4.527 0.000 0.000 0.334 183 F C 0.351 175.754 175.800 -0.661 0.000 1.134 183 F CA 0.259 57.972 58.000 -0.479 0.000 1.227 183 F CB 0.633 39.212 39.000 -0.702 0.000 1.194 183 F HN 0.374 nan 8.300 nan 0.000 0.571 184 H N 1.031 120.050 119.070 -0.085 0.000 2.906 184 H HA 0.317 4.873 4.556 0.000 0.000 0.324 184 H C -1.310 173.943 175.328 -0.124 0.000 0.973 184 H CA -0.652 55.403 56.048 0.011 0.000 1.321 184 H CB 0.743 30.585 29.762 0.133 0.000 1.535 184 H HN 0.373 nan 8.280 nan 0.000 0.518 185 Y N 2.333 122.708 120.300 0.126 0.000 2.335 185 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 185 Y C -0.139 175.781 175.900 0.033 0.000 1.224 185 Y CA -0.895 57.206 58.100 0.002 0.000 1.241 185 Y CB 0.769 39.197 38.460 -0.054 0.000 1.235 185 Y HN 0.397 nan 8.280 nan 0.000 0.492 186 I N 2.000 122.642 120.570 0.120 0.000 2.466 186 I HA 0.284 4.454 4.170 0.000 0.000 0.289 186 I C -0.807 175.351 176.117 0.069 0.000 1.026 186 I CA -0.878 60.479 61.300 0.094 0.000 1.078 186 I CB 1.437 39.478 38.000 0.069 0.000 1.249 186 I HN 0.520 nan 8.210 nan 0.000 0.429 187 N N 5.010 123.750 118.700 0.066 0.000 2.508 187 N HA 0.411 5.151 4.740 0.000 0.000 0.264 187 N C -0.631 174.904 175.510 0.042 0.000 1.216 187 N CA -0.338 52.740 53.050 0.047 0.000 0.943 187 N CB 0.547 39.051 38.487 0.029 0.000 1.113 187 N HN 0.444 nan 8.380 nan 0.000 0.447 188 L N 2.308 123.555 121.223 0.041 0.000 2.456 188 L HA 0.087 4.427 4.340 0.000 0.000 0.272 188 L C 1.612 178.473 176.870 -0.015 0.000 1.189 188 L CA -0.103 54.753 54.840 0.026 0.000 0.846 188 L CB 0.434 42.488 42.059 -0.009 0.000 1.111 188 L HN 0.635 nan 8.230 nan 0.000 0.475 189 I N 0.992 121.552 120.570 -0.016 0.000 2.264 189 I HA -0.204 3.966 4.170 0.000 0.000 0.248 189 I C 0.817 176.895 176.117 -0.065 0.000 1.111 189 I CA 1.446 62.730 61.300 -0.027 0.000 1.382 189 I CB -0.097 37.894 38.000 -0.015 0.000 1.060 189 I HN 0.578 nan 8.210 nan 0.000 0.418 190 K N -0.768 119.563 120.400 -0.116 0.000 2.587 190 K HA 0.275 4.596 4.320 0.000 0.000 0.276 190 K C -0.750 175.653 176.600 -0.329 0.000 0.956 190 K CA -0.524 55.658 56.287 -0.174 0.000 0.857 190 K CB 1.212 33.620 32.500 -0.152 0.000 1.431 190 K HN -0.248 nan 8.250 nan 0.000 0.420 191 T N 0.969 115.296 114.554 -0.378 0.000 2.860 191 T HA 0.456 4.806 4.350 0.000 0.000 0.299 191 T C 0.961 175.125 174.700 -0.893 0.000 1.045 191 T CA 1.101 62.789 62.100 -0.685 0.000 1.071 191 T CB 0.737 69.362 68.868 -0.405 0.000 0.985 191 T HN 1.002 nan 8.240 nan 0.000 0.537 192 G N 0.049 107.797 108.800 -1.752 0.000 2.213 192 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 192 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 192 G C -0.075 174.391 174.900 -0.723 0.000 0.991 192 G CA -0.023 44.477 45.100 -1.000 0.000 0.629 192 G HN 0.919 nan 8.290 nan 0.000 0.517 193 V N -0.974 118.415 119.914 -0.876 0.000 2.752 193 V HA 0.474 4.594 4.120 0.000 0.000 0.302 193 V C -0.321 175.730 176.094 -0.073 0.000 1.133 193 V CA -0.895 61.266 62.300 -0.231 0.000 0.919 193 V CB 1.507 33.266 31.823 -0.107 0.000 1.026 193 V HN 0.329 nan 8.190 nan 0.000 0.429 194 W N 3.160 124.664 121.300 0.340 0.000 1.435 194 W HA 0.398 5.058 4.660 0.000 0.000 0.471 194 W C 0.666 177.287 176.519 0.170 0.000 0.590 194 W CA 0.080 57.616 57.345 0.317 0.000 2.419 194 W CB 0.209 29.864 29.460 0.326 0.000 1.251 194 W HN 0.568 nan 8.180 nan 0.000 0.338 195 Q N 2.228 122.178 119.800 0.249 0.000 2.342 195 Q HA 0.645 4.985 4.340 0.000 0.000 0.267 195 Q C -0.365 175.702 176.000 0.111 0.000 1.038 195 Q CA -0.818 55.080 55.803 0.158 0.000 0.832 195 Q CB 1.762 30.558 28.738 0.096 0.000 1.323 195 Q HN 0.417 nan 8.270 nan 0.000 0.448 196 I N -0.822 119.804 120.570 0.093 0.000 2.934 196 I HA 0.537 4.707 4.170 0.000 0.000 0.306 196 I C -0.948 175.200 176.117 0.052 0.000 1.110 196 I CA -1.291 60.049 61.300 0.066 0.000 1.019 196 I CB 2.073 40.110 38.000 0.063 0.000 1.227 196 I HN 0.485 nan 8.210 nan 0.000 0.434 197 Q N 3.312 123.137 119.800 0.042 0.000 2.332 197 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 197 Q C -0.955 175.062 176.000 0.028 0.000 0.979 197 Q CA 0.270 56.093 55.803 0.032 0.000 0.885 197 Q CB 1.107 29.858 28.738 0.022 0.000 1.218 197 Q HN 0.757 nan 8.270 nan 0.000 0.405 198 M N 4.243 123.850 119.600 0.011 0.000 2.134 198 M HA 0.329 4.809 4.480 0.000 0.000 0.310 198 M C -0.378 175.897 176.300 -0.043 0.000 0.966 198 M CA -0.163 55.130 55.300 -0.011 0.000 0.922 198 M CB 1.060 33.622 32.600 -0.064 0.000 1.537 198 M HN 0.670 nan 8.290 nan 0.000 0.424 199 K N 2.859 123.211 120.400 -0.080 0.000 2.365 199 K HA 0.269 4.589 4.320 0.000 0.000 0.199 199 K C 0.508 177.012 176.600 -0.160 0.000 1.045 199 K CA 0.512 56.677 56.287 -0.203 0.000 0.962 199 K CB 0.171 32.337 32.500 -0.557 0.000 0.759 199 K HN 0.885 nan 8.250 nan 0.000 0.469 200 G N -0.222 108.526 108.800 -0.087 0.000 2.358 200 G HA2 0.257 4.217 3.960 0.000 0.000 0.301 200 G HA3 0.257 4.217 3.960 0.000 0.000 0.301 200 G C -1.884 172.930 174.900 -0.143 0.000 1.539 200 G CA -0.955 44.093 45.100 -0.088 0.000 0.893 200 G HN -0.127 nan 8.290 nan 0.000 0.636 201 V N 1.118 120.895 119.914 -0.228 0.000 2.483 201 V HA 0.763 4.884 4.120 0.000 0.000 0.297 201 V C 0.196 176.119 176.094 -0.284 0.000 1.027 201 V CA -0.387 61.663 62.300 -0.416 0.000 0.855 201 V CB 1.527 32.953 31.823 -0.662 0.000 0.995 201 V HN 1.352 nan 8.190 nan 0.000 0.424 202 S N 3.836 119.360 115.700 -0.293 0.000 2.503 202 S HA 0.837 5.307 4.470 0.000 0.000 0.301 202 S C -0.898 173.591 174.600 -0.185 0.000 1.087 202 S CA -0.785 57.307 58.200 -0.179 0.000 1.042 202 S CB 2.006 65.141 63.200 -0.109 0.000 1.043 202 S HN 0.390 nan 8.310 nan 0.000 0.489 203 V N 3.325 123.170 119.914 -0.115 0.000 2.378 203 V HA 0.703 4.823 4.120 0.000 0.000 0.288 203 V C 1.244 177.315 176.094 -0.037 0.000 1.016 203 V CA 0.575 62.826 62.300 -0.082 0.000 0.840 203 V CB 0.314 32.097 31.823 -0.066 0.000 0.994 203 V HN 1.496 nan 8.190 nan 0.000 0.431 204 G N 5.316 114.107 108.800 -0.015 0.000 2.629 204 G HA2 -0.294 3.666 3.960 0.000 0.000 0.313 204 G HA3 -0.294 3.666 3.960 0.000 0.000 0.313 204 G C 0.555 175.448 174.900 -0.011 0.000 1.217 204 G CA 0.489 45.589 45.100 0.001 0.000 0.994 204 G HN 1.108 nan 8.290 nan 0.000 0.549 205 S N 0.996 116.692 115.700 -0.007 0.000 2.328 205 S HA 0.602 5.072 4.470 0.000 0.000 0.204 205 S C -0.167 174.426 174.600 -0.011 0.000 1.475 205 S CA 0.992 59.186 58.200 -0.010 0.000 1.148 205 S CB -0.555 62.642 63.200 -0.005 0.000 1.077 205 S HN 2.181 nan 8.310 nan 0.000 0.479 206 S N 1.399 117.088 115.700 -0.018 0.000 2.198 206 S HA 0.003 4.473 4.470 0.000 0.000 0.274 206 S C -0.482 174.102 174.600 -0.026 0.000 0.714 206 S CA -0.798 57.392 58.200 -0.016 0.000 0.863 206 S CB -0.760 62.434 63.200 -0.010 0.000 1.258 206 S HN 0.282 nan 8.310 nan 0.000 0.412 207 T N 4.041 118.579 114.554 -0.027 0.000 4.647 207 T HA 0.173 4.523 4.350 0.000 0.000 0.224 207 T C 1.219 175.904 174.700 -0.024 0.000 0.928 207 T CA 0.017 62.095 62.100 -0.036 0.000 0.969 207 T CB -1.129 67.723 68.868 -0.027 0.000 1.425 207 T HN 0.754 nan 8.240 nan 0.000 1.045 208 L N -0.340 120.871 121.223 -0.020 0.000 2.660 208 L HA 0.499 4.839 4.340 0.000 0.000 0.238 208 L C 0.029 176.908 176.870 0.016 0.000 1.161 208 L CA 0.432 55.271 54.840 -0.002 0.000 0.937 208 L CB -0.837 41.222 42.059 0.000 0.000 1.122 208 L HN 0.262 nan 8.230 nan 0.000 0.435 209 L N -1.436 119.793 121.223 0.010 0.000 2.393 209 L HA 0.367 4.707 4.340 0.000 0.000 0.260 209 L C 0.481 177.380 176.870 0.048 0.000 1.002 209 L CA -1.113 53.766 54.840 0.064 0.000 0.818 209 L CB 1.992 44.112 42.059 0.102 0.000 1.369 209 L HN 0.059 nan 8.230 nan 0.000 0.412 210 c N 1.666 120.348 118.600 0.136 0.000 4.165 210 c HA -0.157 4.413 4.570 0.000 0.000 0.299 210 c C 0.698 174.807 174.090 0.032 0.000 1.445 210 c CA -0.088 56.308 56.329 0.112 0.000 2.029 210 c CB -2.324 40.204 42.510 0.030 0.000 1.288 210 c HN 0.848 nan 8.230 nan 0.000 0.752 211 E N 1.080 121.299 120.200 0.032 0.000 2.383 211 E HA 0.440 4.790 4.350 0.000 0.000 0.264 211 E C 0.868 177.474 176.600 0.011 0.000 1.050 211 E CA 0.589 56.993 56.400 0.008 0.000 0.896 211 E CB 0.191 29.897 29.700 0.010 0.000 0.982 211 E HN 0.473 nan 8.360 nan 0.000 0.424 212 D N 0.156 120.553 120.400 -0.006 0.000 3.028 212 D HA -0.147 4.493 4.640 0.000 0.000 0.207 212 D C 0.477 176.776 176.300 -0.002 0.000 1.100 212 D CA 1.696 55.694 54.000 -0.004 0.000 0.995 212 D CB -1.587 39.218 40.800 0.008 0.000 1.108 212 D HN 0.924 nan 8.370 nan 0.000 0.421 213 G N -0.869 107.926 108.800 -0.007 0.000 2.730 213 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 213 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 213 G C 0.209 175.135 174.900 0.043 0.000 1.343 213 G CA -0.027 45.072 45.100 -0.002 0.000 0.826 213 G HN 1.451 nan 8.290 nan 0.000 0.582 214 c N -1.090 117.544 118.600 0.055 0.000 3.253 214 c HA 0.826 5.396 4.570 0.000 0.000 0.362 214 c C -0.732 173.427 174.090 0.114 0.000 1.487 214 c CA -1.197 55.206 56.329 0.123 0.000 1.179 214 c CB 0.623 43.279 42.510 0.243 0.000 1.660 214 c HN 1.406 nan 8.230 nan 0.000 0.438 215 L N 1.613 122.941 121.223 0.174 0.000 2.331 215 L HA 0.819 5.159 4.340 0.000 0.000 0.275 215 L C 0.439 177.423 176.870 0.189 0.000 1.022 215 L CA -0.261 54.665 54.840 0.143 0.000 0.812 215 L CB 1.383 43.513 42.059 0.119 0.000 1.257 215 L HN 1.161 nan 8.230 nan 0.000 0.435 216 A N 2.935 125.825 122.820 0.116 0.000 2.375 216 A HA 0.578 4.898 4.320 0.000 0.000 0.291 216 A C -1.176 176.461 177.584 0.090 0.000 1.160 216 A CA -0.433 51.661 52.037 0.094 0.000 0.747 216 A CB 0.956 19.940 19.000 -0.027 0.000 1.170 216 A HN 0.626 nan 8.150 nan 0.000 0.458 217 L N 4.695 125.986 121.223 0.115 0.000 2.260 217 L HA 0.411 4.751 4.340 0.000 0.000 0.289 217 L C -0.708 176.230 176.870 0.114 0.000 1.057 217 L CA -0.157 54.764 54.840 0.136 0.000 0.811 217 L CB 1.104 43.246 42.059 0.138 0.000 1.184 217 L HN 0.433 nan 8.230 nan 0.000 0.429 218 V N 5.257 125.271 119.914 0.168 0.000 2.352 218 V HA 0.119 4.239 4.120 0.000 0.000 0.253 218 V C 0.026 176.219 176.094 0.164 0.000 1.083 218 V CA -0.328 62.066 62.300 0.157 0.000 0.993 218 V CB 0.661 32.611 31.823 0.211 0.000 1.111 218 V HN 0.615 nan 8.190 nan 0.000 0.490 219 D N 3.627 124.072 120.400 0.075 0.000 2.472 219 D HA 0.193 4.833 4.640 0.000 0.000 0.234 219 D C 1.451 177.721 176.300 -0.049 0.000 1.088 219 D CA -0.117 53.896 54.000 0.022 0.000 0.882 219 D CB 1.760 42.600 40.800 0.067 0.000 1.037 219 D HN 0.608 nan 8.370 nan 0.000 0.520 220 T N -0.257 114.155 114.554 -0.235 0.000 2.962 220 T HA -0.036 4.314 4.350 0.000 0.000 0.270 220 T C 1.722 176.416 174.700 -0.011 0.000 1.088 220 T CA 0.802 62.709 62.100 -0.321 0.000 1.127 220 T CB 0.036 68.248 68.868 -1.093 0.000 0.883 220 T HN 0.298 nan 8.240 nan 0.000 0.493 221 G N 0.730 109.515 108.800 -0.025 0.000 2.880 221 G HA2 0.486 4.446 3.960 0.000 0.000 0.209 221 G HA3 0.486 4.446 3.960 0.000 0.000 0.209 221 G C 0.519 175.429 174.900 0.016 0.000 1.157 221 G CA 0.048 45.150 45.100 0.004 0.000 0.779 221 G HN 0.828 nan 8.290 nan 0.000 0.539 222 A N 0.257 123.102 122.820 0.042 0.000 2.301 222 A HA 0.620 4.940 4.320 0.000 0.000 0.298 222 A C 1.396 178.995 177.584 0.025 0.000 1.185 222 A CA -0.045 52.013 52.037 0.035 0.000 0.830 222 A CB 0.966 20.006 19.000 0.067 0.000 1.112 222 A HN 0.102 nan 8.150 nan 0.000 0.508 223 S N 0.921 116.565 115.700 -0.093 0.000 2.383 223 S HA 0.015 4.485 4.470 0.000 0.000 0.227 223 S C 0.176 174.684 174.600 -0.153 0.000 1.026 223 S CA 1.310 59.378 58.200 -0.219 0.000 0.981 223 S CB -0.320 62.528 63.200 -0.587 0.000 0.818 223 S HN 0.704 nan 8.310 nan 0.000 0.472 224 Y N -0.393 119.946 120.300 0.066 0.000 2.686 224 Y HA 0.567 5.117 4.550 0.000 0.000 0.330 224 Y C 0.131 176.106 175.900 0.125 0.000 1.082 224 Y CA -2.212 55.952 58.100 0.106 0.000 1.158 224 Y CB 0.341 38.818 38.460 0.028 0.000 1.333 224 Y HN -0.090 nan 8.280 nan 0.000 0.519 225 I N 1.822 122.617 120.570 0.376 0.000 2.342 225 I HA 0.322 4.492 4.170 0.000 0.000 0.291 225 I C -0.260 176.043 176.117 0.310 0.000 1.010 225 I CA -0.171 61.287 61.300 0.264 0.000 1.308 225 I CB 0.739 38.879 38.000 0.233 0.000 1.400 225 I HN 0.608 nan 8.210 nan 0.000 0.488 226 S N 4.478 120.342 115.700 0.274 0.000 2.599 226 S HA 0.925 5.395 4.470 0.000 0.000 0.294 226 S C -0.450 174.191 174.600 0.069 0.000 1.094 226 S CA -0.702 57.618 58.200 0.199 0.000 0.931 226 S CB 2.323 65.618 63.200 0.158 0.000 1.093 226 S HN 0.754 nan 8.310 nan 0.000 0.488 227 G N 0.511 109.144 108.800 -0.279 0.000 2.733 227 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 227 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 227 G C -0.365 174.200 174.900 -0.557 0.000 1.373 227 G CA -0.451 44.057 45.100 -0.987 0.000 0.895 227 G HN 1.318 nan 8.290 nan 0.000 0.479 228 S N -0.875 114.474 115.700 -0.585 0.000 2.589 228 S HA 0.189 4.659 4.470 0.000 0.000 0.265 228 S C 1.485 175.963 174.600 -0.204 0.000 1.342 228 S CA 0.784 58.817 58.200 -0.278 0.000 1.005 228 S CB 0.920 63.991 63.200 -0.215 0.000 0.909 228 S HN 0.537 nan 8.310 nan 0.000 0.555 229 T N 2.257 116.756 114.554 -0.093 0.000 2.699 229 T HA -0.119 4.231 4.350 0.000 0.000 0.268 229 T C 2.078 176.750 174.700 -0.046 0.000 1.036 229 T CA 2.048 64.126 62.100 -0.036 0.000 1.147 229 T CB -0.717 68.150 68.868 -0.001 0.000 0.862 229 T HN 0.684 nan 8.240 nan 0.000 0.446 230 S N 1.200 116.865 115.700 -0.058 0.000 2.368 230 S HA -0.071 4.399 4.470 0.000 0.000 0.224 230 S C 2.522 177.089 174.600 -0.055 0.000 1.029 230 S CA 1.089 59.265 58.200 -0.039 0.000 0.988 230 S CB -0.327 62.857 63.200 -0.026 0.000 0.838 230 S HN 0.453 nan 8.310 nan 0.000 0.462 231 S N 1.653 117.283 115.700 -0.116 0.000 2.356 231 S HA 0.003 4.473 4.470 0.000 0.000 0.223 231 S C 1.784 176.315 174.600 -0.115 0.000 1.032 231 S CA 0.870 59.005 58.200 -0.109 0.000 1.005 231 S CB -0.330 62.688 63.200 -0.305 0.000 0.867 231 S HN 0.321 nan 8.310 nan 0.000 0.449 232 I N 2.125 122.573 120.570 -0.203 0.000 2.315 232 I HA -0.078 4.092 4.170 0.000 0.000 0.248 232 I C 2.387 178.387 176.117 -0.195 0.000 1.117 232 I CA 1.056 62.235 61.300 -0.201 0.000 1.404 232 I CB -1.434 36.449 38.000 -0.195 0.000 1.071 232 I HN 0.289 nan 8.210 nan 0.000 0.419 233 E N 1.170 121.320 120.200 -0.085 0.000 2.058 233 E HA -0.224 4.126 4.350 0.000 0.000 0.194 233 E C 2.155 178.731 176.600 -0.041 0.000 0.997 233 E CA 1.159 57.545 56.400 -0.023 0.000 0.801 233 E CB -0.187 29.529 29.700 0.025 0.000 0.746 233 E HN 0.512 nan 8.360 nan 0.000 0.450 234 K N 0.743 121.127 120.400 -0.028 0.000 2.002 234 K HA -0.105 4.215 4.320 0.000 0.000 0.209 234 K C 2.430 179.015 176.600 -0.025 0.000 1.048 234 K CA 0.796 57.077 56.287 -0.010 0.000 0.930 234 K CB -0.373 32.135 32.500 0.013 0.000 0.714 234 K HN 0.070 nan 8.250 nan 0.000 0.438 235 L N 0.828 122.032 121.223 -0.032 0.000 2.042 235 L HA -0.239 4.101 4.340 0.000 0.000 0.210 235 L C 2.333 179.144 176.870 -0.100 0.000 1.076 235 L CA 1.282 56.096 54.840 -0.043 0.000 0.749 235 L CB -0.101 41.957 42.059 -0.001 0.000 0.893 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 M N -0.505 118.983 119.600 -0.187 0.000 2.132 236 M HA -0.213 4.267 4.480 0.000 0.000 0.263 236 M C 2.157 178.421 176.300 -0.061 0.000 1.065 236 M CA 1.845 57.017 55.300 -0.213 0.000 1.122 236 M CB -1.208 31.076 32.600 -0.526 0.000 1.365 236 M HN 0.419 nan 8.290 nan 0.000 0.411 237 E N 0.607 120.789 120.200 -0.030 0.000 2.085 237 E HA -0.185 4.165 4.350 0.000 0.000 0.194 237 E C 1.891 178.496 176.600 0.008 0.000 0.994 237 E CA 1.651 58.057 56.400 0.010 0.000 0.801 237 E CB -0.019 29.689 29.700 0.013 0.000 0.743 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 A N 0.797 123.615 122.820 -0.004 0.000 2.019 238 A HA -0.076 4.244 4.320 0.000 0.000 0.219 238 A C 2.130 179.722 177.584 0.014 0.000 1.164 238 A CA 0.971 53.010 52.037 0.002 0.000 0.644 238 A CB -0.368 18.628 19.000 -0.007 0.000 0.805 238 A HN 0.365 nan 8.150 nan 0.000 0.449 239 L N -1.805 119.426 121.223 0.012 0.000 2.446 239 L HA 0.180 4.520 4.340 0.000 0.000 0.219 239 L C 1.692 178.596 176.870 0.057 0.000 1.116 239 L CA 0.594 55.461 54.840 0.044 0.000 0.844 239 L CB -0.187 41.900 42.059 0.047 0.000 0.970 239 L HN 0.571 nan 8.230 nan 0.000 0.457 240 G N 0.565 109.393 108.800 0.047 0.000 2.136 240 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 240 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 240 G C 0.292 175.235 174.900 0.072 0.000 0.989 240 G CA 0.109 45.241 45.100 0.054 0.000 0.682 240 G HN 0.481 nan 8.290 nan 0.000 0.522 241 A N -0.281 122.592 122.820 0.088 0.000 2.316 241 A HA 0.725 5.045 4.320 0.000 0.000 0.284 241 A C 0.479 178.174 177.584 0.185 0.000 1.115 241 A CA 0.370 52.489 52.037 0.138 0.000 0.812 241 A CB 0.742 19.837 19.000 0.159 0.000 1.064 241 A HN 0.700 nan 8.150 nan 0.000 0.489 242 K N 1.644 122.134 120.400 0.151 0.000 2.130 242 K HA 0.354 4.674 4.320 0.000 0.000 0.268 242 K C -0.258 176.348 176.600 0.009 0.000 0.983 242 K CA -0.526 55.812 56.287 0.086 0.000 0.893 242 K CB 0.846 33.360 32.500 0.024 0.000 1.066 242 K HN 0.681 nan 8.250 nan 0.000 0.450 243 K N 3.321 123.634 120.400 -0.145 0.000 2.143 243 K HA 0.249 4.569 4.320 0.000 0.000 0.272 243 K C -0.595 175.775 176.600 -0.383 0.000 1.001 243 K CA -0.404 55.529 56.287 -0.590 0.000 0.915 243 K CB 0.911 33.056 32.500 -0.593 0.000 1.047 243 K HN 0.612 nan 8.250 nan 0.000 0.458 244 R N 2.482 122.717 120.500 -0.441 0.000 3.018 244 R HA 0.299 4.639 4.340 0.000 0.000 0.243 244 R C 1.097 177.196 176.300 -0.335 0.000 1.315 244 R CA -0.882 55.044 56.100 -0.290 0.000 1.039 244 R CB 0.227 30.406 30.300 -0.201 0.000 1.315 244 R HN 0.503 nan 8.270 nan 0.000 0.492 245 L N 0.150 121.149 121.223 -0.372 0.000 1.989 245 L HA -0.111 4.229 4.340 0.000 0.000 0.211 245 L C 0.942 177.449 176.870 -0.605 0.000 1.071 245 L CA 1.944 56.426 54.840 -0.597 0.000 0.749 245 L CB 0.028 41.523 42.059 -0.941 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.431 246 F N -1.271 118.645 119.950 -0.056 0.000 2.682 246 F HA 0.143 4.670 4.527 0.000 0.000 0.308 246 F C 0.339 176.125 175.800 -0.023 0.000 1.093 246 F CA -0.804 57.200 58.000 0.006 0.000 1.244 246 F CB 0.399 39.434 39.000 0.057 0.000 1.052 246 F HN 0.222 nan 8.300 nan 0.000 0.573 247 D N -2.118 118.249 120.400 -0.055 0.000 2.946 247 D HA 0.209 4.849 4.640 0.000 0.000 0.337 247 D C -1.581 174.520 176.300 -0.332 0.000 1.332 247 D CA -0.749 53.098 54.000 -0.255 0.000 0.935 247 D CB 0.910 41.604 40.800 -0.177 0.000 1.440 247 D HN -0.149 nan 8.370 nan 0.000 0.540 248 Y N -0.749 119.423 120.300 -0.213 0.000 2.409 248 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 248 Y C 0.148 176.015 175.900 -0.056 0.000 0.973 248 Y CA -0.758 57.279 58.100 -0.105 0.000 1.064 248 Y CB 2.311 40.718 38.460 -0.088 0.000 1.207 248 Y HN 0.485 nan 8.280 nan 0.000 0.452 249 V N 0.618 120.596 119.914 0.106 0.000 3.126 249 V HA 0.917 5.037 4.120 0.000 0.000 0.314 249 V C -1.248 174.905 176.094 0.100 0.000 1.138 249 V CA -1.007 61.343 62.300 0.083 0.000 1.034 249 V CB 1.808 33.652 31.823 0.034 0.000 1.075 249 V HN 0.511 nan 8.190 nan 0.000 0.442 250 V N 0.405 120.369 119.914 0.083 0.000 3.049 250 V HA 0.479 4.599 4.120 0.000 0.000 0.309 250 V C -0.407 175.721 176.094 0.056 0.000 1.148 250 V CA -0.957 61.390 62.300 0.078 0.000 0.990 250 V CB 2.549 34.428 31.823 0.094 0.000 1.039 250 V HN 1.016 nan 8.190 nan 0.000 0.430 251 K N 2.350 122.779 120.400 0.049 0.000 2.416 251 K HA 0.132 4.452 4.320 0.000 0.000 0.283 251 K C 1.013 177.638 176.600 0.042 0.000 1.037 251 K CA -0.140 56.171 56.287 0.040 0.000 0.995 251 K CB 0.429 32.952 32.500 0.038 0.000 0.938 251 K HN 0.813 nan 8.250 nan 0.000 0.475 252 c N 2.500 121.118 118.600 0.030 0.000 2.385 252 c HA -0.205 4.365 4.570 0.000 0.000 0.275 252 c C 2.343 176.468 174.090 0.059 0.000 1.207 252 c CA 1.360 57.699 56.329 0.016 0.000 1.760 252 c CB -1.134 41.362 42.510 -0.024 0.000 2.051 252 c HN 0.981 nan 8.230 nan 0.000 0.467 253 N N 2.133 120.884 118.700 0.086 0.000 2.417 253 N HA -0.216 4.524 4.740 0.000 0.000 0.187 253 N C 1.055 176.626 175.510 0.103 0.000 1.027 253 N CA 1.926 55.050 53.050 0.124 0.000 0.891 253 N CB -0.736 37.804 38.487 0.089 0.000 0.956 253 N HN 0.837 nan 8.380 nan 0.000 0.442 254 E N -1.087 119.158 120.200 0.075 0.000 2.501 254 E HA 0.236 4.586 4.350 0.000 0.000 0.201 254 E C 1.704 178.338 176.600 0.056 0.000 1.016 254 E CA 0.071 56.508 56.400 0.062 0.000 0.920 254 E CB 0.030 29.762 29.700 0.053 0.000 1.023 254 E HN 0.297 nan 8.360 nan 0.000 0.474 255 G N 2.944 111.776 108.800 0.054 0.000 2.433 255 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 255 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 255 G C -0.582 174.315 174.900 -0.005 0.000 1.186 255 G CA 0.586 45.695 45.100 0.015 0.000 0.779 255 G HN 0.246 nan 8.290 nan 0.000 0.543 256 P HA -0.039 nan 4.420 nan 0.000 0.225 256 P C 2.002 179.308 177.300 0.010 0.000 1.148 256 P CA 1.860 64.978 63.100 0.030 0.000 0.779 256 P CB -0.112 31.638 31.700 0.083 0.000 0.780 257 T N -4.210 110.358 114.554 0.023 0.000 3.081 257 T HA 0.093 4.443 4.350 0.000 0.000 0.255 257 T C 0.752 175.472 174.700 0.034 0.000 1.113 257 T CA -0.023 62.092 62.100 0.025 0.000 1.082 257 T CB -0.842 68.045 68.868 0.031 0.000 0.939 257 T HN -0.072 nan 8.240 nan 0.000 0.506 258 L N 3.376 124.621 121.223 0.036 0.000 2.525 258 L HA 0.262 4.602 4.340 0.000 0.000 0.278 258 L C -1.637 175.296 176.870 0.106 0.000 1.218 258 L CA -1.716 53.178 54.840 0.089 0.000 0.878 258 L CB -0.141 41.993 42.059 0.126 0.000 1.127 258 L HN 0.170 nan 8.230 nan 0.000 0.492 259 P HA 0.073 nan 4.420 nan 0.000 0.273 259 P C -0.993 176.417 177.300 0.184 0.000 1.250 259 P CA -0.537 62.633 63.100 0.115 0.000 0.793 259 P CB 0.655 32.401 31.700 0.076 0.000 1.011 260 D N 0.246 120.721 120.400 0.125 0.000 2.362 260 D HA 0.251 4.891 4.640 0.000 0.000 0.242 260 D C 0.127 176.487 176.300 0.099 0.000 1.132 260 D CA 0.401 54.490 54.000 0.147 0.000 0.907 260 D CB 0.279 41.128 40.800 0.082 0.000 1.195 260 D HN 0.147 nan 8.370 nan 0.000 0.429 261 I N 1.064 121.696 120.570 0.105 0.000 2.436 261 I HA 0.234 4.404 4.170 0.000 0.000 0.289 261 I C -0.026 176.040 176.117 -0.085 0.000 1.010 261 I CA -0.532 60.719 61.300 -0.081 0.000 1.098 261 I CB 1.223 39.138 38.000 -0.142 0.000 1.266 261 I HN 0.081 nan 8.210 nan 0.000 0.434 262 S N 5.762 121.298 115.700 -0.274 0.000 2.532 262 S HA 0.749 5.219 4.470 0.000 0.000 0.301 262 S C -0.885 173.444 174.600 -0.452 0.000 1.083 262 S CA -0.433 57.669 58.200 -0.162 0.000 1.025 262 S CB 1.736 64.887 63.200 -0.082 0.000 1.056 262 S HN 0.288 nan 8.310 nan 0.000 0.494 263 F N 1.900 121.879 119.950 0.049 0.000 2.496 263 F HA 0.270 4.797 4.527 0.000 0.000 0.341 263 F C 0.271 176.123 175.800 0.087 0.000 1.134 263 F CA -0.731 57.266 58.000 -0.004 0.000 0.968 263 F CB 0.921 39.903 39.000 -0.031 0.000 1.205 263 F HN 0.575 nan 8.300 nan 0.000 0.436 264 H N 5.558 124.669 119.070 0.069 0.000 3.015 264 H HA 0.439 4.995 4.556 0.000 0.000 0.268 264 H C -1.085 174.306 175.328 0.105 0.000 1.113 264 H CA 0.029 56.120 56.048 0.071 0.000 1.479 264 H CB 0.239 29.998 29.762 -0.005 0.000 1.493 264 H HN 0.600 nan 8.280 nan 0.000 0.486 265 L N 3.520 125.014 121.223 0.451 0.000 2.376 265 L HA 0.279 4.619 4.340 0.000 0.000 0.275 265 L C 1.042 178.136 176.870 0.373 0.000 0.987 265 L CA -0.759 54.287 54.840 0.344 0.000 0.828 265 L CB 2.007 44.175 42.059 0.182 0.000 1.249 265 L HN 0.833 nan 8.230 nan 0.000 0.409 266 G N 1.982 110.944 108.800 0.270 0.000 2.395 266 G HA2 -0.095 3.865 3.960 0.000 0.000 0.300 266 G HA3 -0.095 3.865 3.960 0.000 0.000 0.300 266 G C 0.934 175.973 174.900 0.232 0.000 0.998 266 G CA 0.798 46.031 45.100 0.221 0.000 1.046 266 G HN 1.455 nan 8.290 nan 0.000 0.513 267 G N -1.805 107.196 108.800 0.335 0.000 2.160 267 G HA2 -0.120 3.840 3.960 0.000 0.000 0.251 267 G HA3 -0.120 3.840 3.960 0.000 0.000 0.251 267 G C 0.145 175.047 174.900 0.004 0.000 1.008 267 G CA 1.230 46.496 45.100 0.276 0.000 0.724 267 G HN 1.280 nan 8.290 nan 0.000 0.514 268 K N 0.016 120.356 120.400 -0.100 0.000 2.464 268 K HA 0.573 4.893 4.320 0.000 0.000 0.253 268 K C -0.752 175.559 176.600 -0.482 0.000 0.933 268 K CA -0.734 55.342 56.287 -0.352 0.000 0.801 268 K CB 1.294 33.561 32.500 -0.388 0.000 1.271 268 K HN 0.036 nan 8.250 nan 0.000 0.430 269 E N 2.674 122.536 120.200 -0.563 0.000 2.115 269 E HA 0.166 4.516 4.350 0.000 0.000 0.282 269 E C -0.861 175.463 176.600 -0.461 0.000 0.987 269 E CA -0.334 55.824 56.400 -0.405 0.000 0.797 269 E CB 0.719 30.239 29.700 -0.300 0.000 1.086 269 E HN 0.411 nan 8.360 nan 0.000 0.397 270 Y N 1.248 121.493 120.300 -0.091 0.000 2.434 270 Y HA 0.196 4.746 4.550 0.000 0.000 0.341 270 Y C 0.537 176.576 175.900 0.233 0.000 0.965 270 Y CA -0.395 57.642 58.100 -0.106 0.000 1.205 270 Y CB 1.225 39.474 38.460 -0.353 0.000 1.121 270 Y HN 0.095 nan 8.280 nan 0.000 0.507 271 T N 5.347 120.105 114.554 0.339 0.000 2.794 271 T HA 0.560 4.910 4.350 0.000 0.000 0.280 271 T C -0.271 174.603 174.700 0.290 0.000 0.987 271 T CA -0.674 61.595 62.100 0.282 0.000 0.993 271 T CB 0.649 69.593 68.868 0.126 0.000 0.939 271 T HN 0.363 nan 8.240 nan 0.000 0.449 272 L N 2.473 123.880 121.223 0.307 0.000 2.334 272 L HA 0.517 4.857 4.340 0.000 0.000 0.276 272 L C 0.646 177.669 176.870 0.254 0.000 1.014 272 L CA -0.811 54.192 54.840 0.272 0.000 0.815 272 L CB 1.935 44.236 42.059 0.402 0.000 1.268 272 L HN 0.589 nan 8.230 nan 0.000 0.428 273 T N -0.366 114.278 114.554 0.149 0.000 2.912 273 T HA 0.090 4.440 4.350 0.000 0.000 0.280 273 T C 1.212 175.879 174.700 -0.055 0.000 0.989 273 T CA -0.141 62.004 62.100 0.074 0.000 0.995 273 T CB 1.686 70.554 68.868 -0.000 0.000 1.077 273 T HN 0.827 nan 8.240 nan 0.000 0.531 274 S N 0.823 116.385 115.700 -0.231 0.000 2.399 274 S HA -0.118 4.352 4.470 0.000 0.000 0.231 274 S C 2.288 176.556 174.600 -0.553 0.000 1.022 274 S CA 0.964 58.721 58.200 -0.739 0.000 0.983 274 S CB -0.704 62.254 63.200 -0.404 0.000 0.803 274 S HN 0.740 nan 8.310 nan 0.000 0.480 275 A N 2.095 124.762 122.820 -0.256 0.000 2.019 275 A HA -0.099 4.221 4.320 0.000 0.000 0.219 275 A C 1.892 179.371 177.584 -0.174 0.000 1.164 275 A CA 1.586 53.520 52.037 -0.173 0.000 0.644 275 A CB -0.642 18.303 19.000 -0.092 0.000 0.805 275 A HN 0.563 nan 8.150 nan 0.000 0.449 276 D N -1.605 118.709 120.400 -0.142 0.000 2.234 276 D HA -0.057 4.583 4.640 0.000 0.000 0.205 276 D C 1.285 177.595 176.300 0.016 0.000 0.962 276 D CA 1.573 55.541 54.000 -0.054 0.000 0.855 276 D CB -0.134 40.679 40.800 0.021 0.000 0.951 276 D HN 0.850 nan 8.370 nan 0.000 0.500 277 Y N -0.735 119.553 120.300 -0.020 0.000 2.500 277 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 277 Y C 0.274 176.154 175.900 -0.034 0.000 1.146 277 Y CA -0.782 57.316 58.100 -0.004 0.000 1.230 277 Y CB -0.061 38.448 38.460 0.083 0.000 1.214 277 Y HN -0.210 nan 8.280 nan 0.000 0.526 278 V N -0.583 119.210 119.914 -0.202 0.000 2.483 278 V HA 0.503 4.623 4.120 0.000 0.000 0.295 278 V C -0.983 175.049 176.094 -0.104 0.000 1.035 278 V CA -1.074 61.188 62.300 -0.063 0.000 0.896 278 V CB 0.981 32.731 31.823 -0.121 0.000 0.986 278 V HN 0.105 nan 8.190 nan 0.000 0.447 279 F N 3.797 123.754 119.950 0.011 0.000 2.566 279 F HA 0.393 4.920 4.527 0.000 0.000 0.349 279 F C 0.955 176.725 175.800 -0.051 0.000 1.245 279 F CA 0.056 58.059 58.000 0.004 0.000 1.169 279 F CB 0.570 39.594 39.000 0.041 0.000 1.470 279 F HN 0.632 nan 8.300 nan 0.000 0.634 280 Q N 2.096 121.889 119.800 -0.010 0.000 2.613 280 Q HA -0.011 4.329 4.340 0.000 0.000 0.228 280 Q C 1.283 177.192 176.000 -0.151 0.000 1.318 280 Q CA 0.306 56.034 55.803 -0.125 0.000 0.907 280 Q CB 0.076 28.709 28.738 -0.174 0.000 1.593 280 Q HN 0.533 nan 8.270 nan 0.000 0.559 281 E N 0.435 120.578 120.200 -0.096 0.000 2.158 281 E HA 0.008 4.358 4.350 0.000 0.000 0.191 281 E C -0.022 176.481 176.600 -0.162 0.000 0.982 281 E CA 0.782 57.135 56.400 -0.078 0.000 0.823 281 E CB 0.427 30.114 29.700 -0.020 0.000 0.766 281 E HN 0.622 nan 8.360 nan 0.000 0.468 282 S N -2.623 112.914 115.700 -0.273 0.000 2.757 282 S HA 0.282 4.752 4.470 0.000 0.000 0.285 282 S C -0.723 173.576 174.600 -0.502 0.000 1.196 282 S CA -0.760 57.259 58.200 -0.302 0.000 0.856 282 S CB -0.030 63.117 63.200 -0.087 0.000 1.212 282 S HN 0.048 nan 8.310 nan 0.000 0.516 283 Y N 0.538 120.847 120.300 0.016 0.000 2.563 283 Y HA 0.505 5.055 4.550 0.000 0.000 0.250 283 Y C 1.311 177.218 175.900 0.012 0.000 1.126 283 Y CA -0.070 58.037 58.100 0.012 0.000 1.231 283 Y CB 0.574 39.038 38.460 0.007 0.000 1.288 283 Y HN 0.695 nan 8.280 nan 0.000 0.537 284 S N 0.663 116.431 115.700 0.112 0.000 2.572 284 S HA 0.039 4.509 4.470 0.000 0.000 0.279 284 S C 1.429 176.064 174.600 0.058 0.000 1.341 284 S CA 0.349 58.595 58.200 0.077 0.000 1.043 284 S CB 0.679 63.908 63.200 0.049 0.000 0.887 284 S HN 0.418 nan 8.310 nan 0.000 0.516 285 S N 3.130 118.860 115.700 0.051 0.000 2.593 285 S HA 0.195 4.665 4.470 0.000 0.000 0.217 285 S C 0.866 175.484 174.600 0.030 0.000 0.966 285 S CA -0.093 58.131 58.200 0.041 0.000 0.914 285 S CB -0.178 63.045 63.200 0.037 0.000 0.776 285 S HN 0.778 nan 8.310 nan 0.000 0.523 286 K N 0.623 121.039 120.400 0.028 0.000 2.387 286 K HA 0.290 4.610 4.320 0.000 0.000 0.198 286 K C 0.026 176.636 176.600 0.017 0.000 1.022 286 K CA 0.129 56.428 56.287 0.020 0.000 1.128 286 K CB 0.361 32.873 32.500 0.019 0.000 0.853 286 K HN 0.288 nan 8.250 nan 0.000 0.523 287 K N 1.005 121.416 120.400 0.018 0.000 2.340 287 K HA 0.469 4.789 4.320 0.000 0.000 0.244 287 K C -0.812 175.796 176.600 0.013 0.000 0.973 287 K CA -0.725 55.569 56.287 0.012 0.000 0.828 287 K CB 2.058 34.562 32.500 0.006 0.000 1.226 287 K HN -0.114 nan 8.250 nan 0.000 0.437 288 L N 1.137 122.366 121.223 0.010 0.000 2.325 288 L HA 0.496 4.836 4.340 0.000 0.000 0.278 288 L C -0.775 176.106 176.870 0.018 0.000 1.023 288 L CA -0.985 53.865 54.840 0.016 0.000 0.811 288 L CB 1.738 43.804 42.059 0.012 0.000 1.249 288 L HN 0.583 nan 8.230 nan 0.000 0.431 289 c N 1.112 119.732 118.600 0.032 0.000 2.369 289 c HA 0.479 5.049 4.570 0.000 0.000 0.322 289 c C 0.620 174.761 174.090 0.085 0.000 1.258 289 c CA -0.548 55.812 56.329 0.050 0.000 1.487 289 c CB 1.558 44.089 42.510 0.035 0.000 2.165 289 c HN 0.781 nan 8.230 nan 0.000 0.483 290 T N 4.318 118.931 114.554 0.099 0.000 2.860 290 T HA 0.439 4.789 4.350 0.000 0.000 0.299 290 T C -0.172 174.672 174.700 0.241 0.000 1.045 290 T CA -0.144 62.023 62.100 0.111 0.000 1.071 290 T CB 0.377 69.255 68.868 0.016 0.000 0.985 290 T HN 0.425 nan 8.240 nan 0.000 0.537 291 L N 1.092 122.428 121.223 0.188 0.000 2.334 291 L HA 0.582 4.922 4.340 0.000 0.000 0.276 291 L C 0.906 177.832 176.870 0.093 0.000 1.014 291 L CA -1.254 53.726 54.840 0.232 0.000 0.815 291 L CB 1.391 43.578 42.059 0.213 0.000 1.268 291 L HN 0.760 nan 8.230 nan 0.000 0.428 292 A N 4.338 127.230 122.820 0.119 0.000 2.346 292 A HA 0.416 4.736 4.320 0.000 0.000 0.242 292 A C 0.294 177.805 177.584 -0.122 0.000 1.323 292 A CA 0.253 52.129 52.037 -0.268 0.000 0.940 292 A CB -0.873 18.256 19.000 0.215 0.000 0.943 292 A HN 0.560 nan 8.150 nan 0.000 0.501 293 I N 0.027 120.620 120.570 0.038 0.000 2.447 293 I HA 0.359 4.529 4.170 0.000 0.000 0.287 293 I C -0.248 176.034 176.117 0.275 0.000 1.023 293 I CA -0.412 61.001 61.300 0.188 0.000 1.083 293 I CB 1.507 39.555 38.000 0.081 0.000 1.245 293 I HN 0.326 nan 8.210 nan 0.000 0.434 294 H N 3.424 122.570 119.070 0.128 0.000 2.824 294 H HA 0.735 5.291 4.556 0.000 0.000 0.345 294 H C -0.562 174.844 175.328 0.130 0.000 1.252 294 H CA -1.237 54.923 56.048 0.187 0.000 1.246 294 H CB 2.324 32.254 29.762 0.279 0.000 1.908 294 H HN 0.606 nan 8.280 nan 0.000 0.601 295 A N 1.552 124.547 122.820 0.292 0.000 2.276 295 A HA 0.509 4.829 4.320 0.000 0.000 0.316 295 A C -0.706 176.967 177.584 0.149 0.000 1.229 295 A CA -0.366 51.760 52.037 0.148 0.000 0.851 295 A CB 0.357 19.463 19.000 0.176 0.000 1.165 295 A HN 0.497 nan 8.150 nan 0.000 0.513 296 M N 2.977 122.617 119.600 0.067 0.000 2.206 296 M HA 0.325 4.805 4.480 0.000 0.000 0.272 296 M C -2.138 174.173 176.300 0.018 0.000 1.012 296 M CA -0.419 54.926 55.300 0.074 0.000 0.986 296 M CB 1.862 34.525 32.600 0.105 0.000 1.740 296 M HN 0.541 nan 8.290 nan 0.000 0.472 297 D N 6.130 126.545 120.400 0.025 0.000 2.411 297 D HA 0.339 4.979 4.640 0.000 0.000 0.225 297 D C -0.320 175.993 176.300 0.022 0.000 1.156 297 D CA 0.271 54.275 54.000 0.006 0.000 0.874 297 D CB 0.644 41.449 40.800 0.008 0.000 1.034 297 D HN 0.630 nan 8.370 nan 0.000 0.502 298 I N 5.043 125.624 120.570 0.018 0.000 2.337 298 I HA 0.143 4.313 4.170 0.000 0.000 0.291 298 I C -1.775 174.356 176.117 0.024 0.000 1.046 298 I CA -1.750 59.570 61.300 0.033 0.000 1.324 298 I CB 1.063 39.090 38.000 0.045 0.000 1.409 298 I HN 0.002 nan 8.210 nan 0.000 0.494 299 P HA 0.209 nan 4.420 nan 0.000 0.272 299 P C -2.618 174.691 177.300 0.014 0.000 1.223 299 P CA -1.271 61.839 63.100 0.016 0.000 0.784 299 P CB -0.076 31.633 31.700 0.014 0.000 0.923 300 P HA 0.072 nan 4.420 nan 0.000 0.271 300 P C -1.269 176.033 177.300 0.004 0.000 1.233 300 P CA -0.723 62.382 63.100 0.008 0.000 0.789 300 P CB -0.680 31.023 31.700 0.005 0.000 0.951 301 P HA -0.050 nan 4.420 nan 0.000 0.231 301 P C 0.986 178.289 177.300 0.005 0.000 1.168 301 P CA 1.110 64.210 63.100 -0.000 0.000 0.779 301 P CB -0.107 31.587 31.700 -0.009 0.000 0.844 302 T N -0.392 114.169 114.554 0.011 0.000 2.746 302 T HA 0.002 4.352 4.350 0.000 0.000 0.267 302 T C 1.274 175.995 174.700 0.035 0.000 1.039 302 T CA 1.618 63.732 62.100 0.024 0.000 1.142 302 T CB -0.594 68.296 68.868 0.036 0.000 0.866 302 T HN 0.261 nan 8.240 nan 0.000 0.444 303 G N 0.948 109.767 108.800 0.031 0.000 2.601 303 G HA2 0.567 4.527 3.960 0.000 0.000 0.317 303 G HA3 0.567 4.527 3.960 0.000 0.000 0.317 303 G C -2.874 172.040 174.900 0.023 0.000 1.246 303 G CA -1.569 43.550 45.100 0.032 0.000 1.012 303 G HN 0.039 nan 8.290 nan 0.000 0.494 304 P HA 0.352 nan 4.420 nan 0.000 0.270 304 P C -0.156 177.167 177.300 0.039 0.000 1.223 304 P CA 0.302 63.410 63.100 0.014 0.000 0.785 304 P CB 1.185 32.885 31.700 0.001 0.000 0.923 305 T N 0.358 114.931 114.554 0.032 0.000 2.843 305 T HA 0.342 4.692 4.350 0.000 0.000 0.337 305 T C -1.871 172.888 174.700 0.099 0.000 1.754 305 T CA -0.608 61.556 62.100 0.107 0.000 1.052 305 T CB -0.136 68.802 68.868 0.117 0.000 1.588 305 T HN 0.112 nan 8.240 nan 0.000 0.493 306 W N 1.926 123.252 121.300 0.043 0.000 2.183 306 W HA 0.708 5.368 4.660 0.000 0.000 0.348 306 W C 0.357 176.889 176.519 0.021 0.000 1.257 306 W CA -0.101 57.272 57.345 0.046 0.000 1.324 306 W CB 0.902 30.395 29.460 0.055 0.000 1.144 306 W HN 0.867 nan 8.180 nan 0.000 0.622 307 A N 2.577 125.555 122.820 0.262 0.000 2.335 307 A HA 0.701 5.021 4.320 0.000 0.000 0.304 307 A C -1.465 176.164 177.584 0.075 0.000 1.118 307 A CA -0.777 51.345 52.037 0.142 0.000 0.757 307 A CB 0.493 19.569 19.000 0.126 0.000 1.188 307 A HN 0.621 nan 8.150 nan 0.000 0.460 308 L N 3.988 125.181 121.223 -0.050 0.000 2.287 308 L HA 0.498 4.838 4.340 0.000 0.000 0.280 308 L C 1.029 177.888 176.870 -0.019 0.000 1.055 308 L CA -0.317 54.401 54.840 -0.203 0.000 0.863 308 L CB 0.859 42.531 42.059 -0.645 0.000 1.245 308 L HN 0.874 nan 8.230 nan 0.000 0.432 309 G N 0.993 109.844 108.800 0.084 0.000 2.695 309 G HA2 0.438 4.398 3.960 0.000 0.000 0.213 309 G HA3 0.438 4.398 3.960 0.000 0.000 0.213 309 G C 1.040 176.055 174.900 0.192 0.000 1.406 309 G CA 0.253 45.430 45.100 0.129 0.000 1.049 309 G HN 0.551 nan 8.290 nan 0.000 0.573 310 A N -1.041 121.914 122.820 0.224 0.000 1.917 310 A HA -0.093 4.227 4.320 0.000 0.000 0.219 310 A C 2.437 180.157 177.584 0.227 0.000 1.182 310 A CA 2.899 55.094 52.037 0.263 0.000 0.633 310 A CB -1.354 17.777 19.000 0.217 0.000 0.819 310 A HN 0.559 nan 8.150 nan 0.000 0.448 311 T N -1.179 113.538 114.554 0.271 0.000 2.699 311 T HA -0.191 4.159 4.350 0.000 0.000 0.268 311 T C 1.607 176.420 174.700 0.187 0.000 1.036 311 T CA 1.730 63.980 62.100 0.251 0.000 1.147 311 T CB -0.371 68.697 68.868 0.333 0.000 0.862 311 T HN 0.503 nan 8.240 nan 0.000 0.446 312 F N 1.049 121.018 119.950 0.032 0.000 2.179 312 F HA 0.206 4.733 4.527 0.000 0.000 0.292 312 F C 1.970 177.767 175.800 -0.004 0.000 1.089 312 F CA 0.568 58.551 58.000 -0.029 0.000 1.295 312 F CB -0.205 38.692 39.000 -0.171 0.000 1.041 312 F HN 0.023 nan 8.300 nan 0.000 0.487 313 I N 0.081 120.754 120.570 0.173 0.000 2.361 313 I HA -0.276 3.894 4.170 0.000 0.000 0.251 313 I C 2.394 178.477 176.117 -0.055 0.000 1.133 313 I CA 1.041 62.364 61.300 0.039 0.000 1.413 313 I CB -0.520 37.424 38.000 -0.092 0.000 1.073 313 I HN 0.090 nan 8.210 nan 0.000 0.424 314 R N 0.827 121.303 120.500 -0.038 0.000 2.105 314 R HA -0.221 4.119 4.340 0.000 0.000 0.239 314 R C 2.270 178.477 176.300 -0.154 0.000 1.135 314 R CA 1.452 57.507 56.100 -0.075 0.000 0.967 314 R CB -0.174 30.109 30.300 -0.028 0.000 0.861 314 R HN 0.175 nan 8.270 nan 0.000 0.442 315 K N -0.203 120.006 120.400 -0.319 0.000 2.137 315 K HA 0.017 4.337 4.320 0.000 0.000 0.202 315 K C -0.328 175.774 176.600 -0.829 0.000 1.052 315 K CA 0.913 56.806 56.287 -0.656 0.000 0.961 315 K CB 0.391 32.301 32.500 -0.983 0.000 0.741 315 K HN -0.087 nan 8.250 nan 0.000 0.452 316 F N 0.782 120.595 119.950 -0.228 0.000 2.460 316 F HA 0.249 4.776 4.527 0.000 0.000 0.341 316 F C -0.597 175.270 175.800 0.112 0.000 1.130 316 F CA -1.487 56.458 58.000 -0.092 0.000 0.962 316 F CB 0.797 39.597 39.000 -0.334 0.000 1.171 316 F HN -0.151 nan 8.300 nan 0.000 0.436 317 Y N 2.788 123.248 120.300 0.268 0.000 2.810 317 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 317 Y C 0.170 176.255 175.900 0.309 0.000 1.243 317 Y CA 0.547 58.814 58.100 0.278 0.000 1.537 317 Y CB 0.432 39.058 38.460 0.277 0.000 1.265 317 Y HN 0.570 nan 8.280 nan 0.000 0.572 318 T N 7.136 121.618 114.554 -0.120 0.000 2.824 318 T HA 0.241 4.591 4.350 0.000 0.000 0.282 318 T C -1.135 173.270 174.700 -0.493 0.000 0.993 318 T CA -0.883 61.096 62.100 -0.202 0.000 0.967 318 T CB 1.210 69.949 68.868 -0.216 0.000 0.960 318 T HN 0.642 nan 8.240 nan 0.000 0.441 319 E N 2.555 122.346 120.200 -0.681 0.000 2.176 319 E HA 0.453 4.803 4.350 0.000 0.000 0.267 319 E C -1.380 174.629 176.600 -0.984 0.000 0.893 319 E CA -0.734 55.247 56.400 -0.698 0.000 0.761 319 E CB 0.767 29.976 29.700 -0.819 0.000 1.133 319 E HN 0.430 nan 8.360 nan 0.000 0.409 320 F N 3.098 122.512 119.950 -0.894 0.000 2.361 320 F HA 0.208 4.735 4.527 0.000 0.000 0.364 320 F C 0.272 175.624 175.800 -0.747 0.000 1.117 320 F CA -0.842 56.434 58.000 -1.207 0.000 1.071 320 F CB 1.123 38.649 39.000 -2.456 0.000 1.188 320 F HN 0.321 nan 8.300 nan 0.000 0.464 321 D N 3.606 123.932 120.400 -0.122 0.000 2.443 321 D HA 0.189 4.829 4.640 0.000 0.000 0.221 321 D C 1.172 177.632 176.300 0.266 0.000 1.097 321 D CA -0.166 53.860 54.000 0.042 0.000 0.865 321 D CB 0.712 41.503 40.800 -0.014 0.000 1.034 321 D HN 0.338 nan 8.370 nan 0.000 0.511 322 R N 2.678 123.361 120.500 0.305 0.000 2.115 322 R HA -0.029 4.311 4.340 0.000 0.000 0.226 322 R C 1.908 178.337 176.300 0.215 0.000 1.100 322 R CA 0.458 56.754 56.100 0.327 0.000 0.980 322 R CB -0.199 30.336 30.300 0.391 0.000 0.875 322 R HN 0.481 nan 8.270 nan 0.000 0.445 323 R N 0.732 121.329 120.500 0.160 0.000 2.115 323 R HA -0.052 4.289 4.340 0.000 0.000 0.230 323 R C 0.382 176.718 176.300 0.060 0.000 1.111 323 R CA 1.568 57.727 56.100 0.099 0.000 0.976 323 R CB 0.044 30.385 30.300 0.068 0.000 0.870 323 R HN 0.269 nan 8.270 nan 0.000 0.445 324 N N 0.142 118.870 118.700 0.047 0.000 2.200 324 N HA 0.099 4.839 4.740 0.000 0.000 0.224 324 N C -0.941 174.589 175.510 0.034 0.000 1.179 324 N CA -0.269 52.786 53.050 0.008 0.000 0.877 324 N CB 0.681 39.129 38.487 -0.065 0.000 1.072 324 N HN 0.089 nan 8.380 nan 0.000 0.519 325 N N 1.831 120.588 118.700 0.095 0.000 2.686 325 N HA -0.189 4.551 4.740 0.000 0.000 0.261 325 N C -0.885 174.691 175.510 0.110 0.000 1.001 325 N CA 1.112 54.227 53.050 0.109 0.000 0.764 325 N CB -0.648 37.851 38.487 0.020 0.000 0.898 325 N HN 0.567 nan 8.380 nan 0.000 0.544 326 R N -0.957 119.640 120.500 0.161 0.000 2.817 326 R HA 0.822 5.162 4.340 0.000 0.000 0.268 326 R C -0.663 175.701 176.300 0.106 0.000 1.027 326 R CA -0.836 55.334 56.100 0.117 0.000 0.928 326 R CB 1.372 31.703 30.300 0.051 0.000 1.228 326 R HN 0.053 nan 8.270 nan 0.000 0.469 327 I N 0.414 120.957 120.570 -0.045 0.000 2.533 327 I HA 0.573 4.744 4.170 0.000 0.000 0.290 327 I C -0.377 175.402 176.117 -0.564 0.000 1.056 327 I CA -0.942 60.108 61.300 -0.416 0.000 1.057 327 I CB 2.546 40.215 38.000 -0.552 0.000 1.240 327 I HN 0.891 nan 8.210 nan 0.000 0.423 328 G N 5.284 113.593 108.800 -0.818 0.000 2.452 328 G HA2 0.742 4.702 3.960 0.000 0.000 0.324 328 G HA3 0.742 4.702 3.960 0.000 0.000 0.324 328 G C -1.379 173.091 174.900 -0.718 0.000 1.214 328 G CA -0.325 44.195 45.100 -0.967 0.000 0.947 328 G HN 0.382 nan 8.290 nan 0.000 0.478 329 F N 0.582 120.510 119.950 -0.036 0.000 2.546 329 F HA 0.747 5.274 4.527 0.000 0.000 0.320 329 F C 0.448 176.374 175.800 0.209 0.000 1.076 329 F CA -0.700 57.365 58.000 0.109 0.000 0.928 329 F CB 2.905 41.833 39.000 -0.121 0.000 1.189 329 F HN 0.698 nan 8.300 nan 0.000 0.465 330 A N 2.625 125.664 122.820 0.365 0.000 2.566 330 A HA 0.502 4.822 4.320 0.000 0.000 0.297 330 A C -1.433 176.328 177.584 0.295 0.000 1.059 330 A CA -0.730 51.335 52.037 0.047 0.000 0.691 330 A CB 1.309 19.788 19.000 -0.868 0.000 1.282 330 A HN 0.798 nan 8.150 nan 0.000 0.401 331 L N 2.159 123.551 121.223 0.281 0.000 2.660 331 L HA 0.207 4.548 4.340 0.000 0.000 0.272 331 L C 1.113 178.082 176.870 0.166 0.000 1.194 331 L CA -0.010 54.971 54.840 0.235 0.000 0.945 331 L CB 0.505 42.645 42.059 0.135 0.000 1.212 331 L HN 0.953 nan 8.230 nan 0.000 0.490 332 A N 6.915 129.820 122.820 0.141 0.000 2.462 332 A HA 0.283 4.603 4.320 0.000 0.000 0.243 332 A C 0.264 177.939 177.584 0.152 0.000 1.076 332 A CA 0.011 52.188 52.037 0.233 0.000 0.773 332 A CB 0.429 19.575 19.000 0.243 0.000 1.010 332 A HN 0.886 nan 8.150 nan 0.000 0.493 333 R N 0.000 120.602 120.500 0.170 0.000 2.786 333 R HA 0.000 4.340 4.340 0.000 0.000 0.208 333 R CA 0.000 56.149 56.100 0.082 0.000 0.921 333 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535