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 2pke_1_B DATA FIRST_RESID 9 DATA SEQUENCE GQAIQLVGFD GDDTLWKSED YYRTAEADFE AILSGYLDLG DSRXQQHLLA DATA SEQUENCE VEXXXXXXFG YGAKGXTLSX IETAIELTEA RIEARDIQRI VEIGRATLQH DATA SEQUENCE PVEVIAGVRE AVAAIAADYA VVLITKGDLF HQEQKIEQSG LSDLFPRIEV DATA SEQUENCE VSEKDPQTYA RVLSEFDLPA ERFVXIGNSL RSDVEPVLAI GGWGIYTPYX DATA SEQUENCE XXXXXXQDHG VAADEPRLRE VPDPSGWPAA VRALDAQAGR Q 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.893 174.900 -0.012 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 10 Q N -0.202 119.595 119.800 -0.004 0.000 2.575 10 Q HA 0.778 5.118 4.340 -0.000 0.000 0.290 10 Q C 0.338 176.349 176.000 0.019 0.000 0.963 10 Q CA -0.385 55.417 55.803 -0.002 0.000 0.783 10 Q CB 1.288 30.013 28.738 -0.022 0.000 1.467 10 Q HN 0.682 nan 8.270 nan 0.000 0.402 11 A N 1.214 124.042 122.820 0.012 0.000 1.850 11 A HA 0.221 4.541 4.320 -0.000 0.000 0.212 11 A C 0.826 178.418 177.584 0.013 0.000 1.208 11 A CA 0.605 52.643 52.037 0.002 0.000 0.609 11 A CB 0.038 19.006 19.000 -0.054 0.000 0.860 11 A HN 0.601 nan 8.150 nan 0.000 0.448 12 I N 0.861 121.429 120.570 -0.003 0.000 2.395 12 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 12 I C 0.460 176.688 176.117 0.184 0.000 1.023 12 I CA 0.234 61.534 61.300 -0.000 0.000 1.350 12 I CB 1.247 39.122 38.000 -0.209 0.000 1.409 12 I HN 0.413 nan 8.210 nan 0.000 0.507 13 Q N 4.386 124.282 119.800 0.160 0.000 2.280 13 Q HA 0.289 4.629 4.340 -0.000 0.000 0.244 13 Q C -0.424 175.697 176.000 0.203 0.000 0.847 13 Q CA 0.033 55.952 55.803 0.194 0.000 0.945 13 Q CB 1.560 30.376 28.738 0.130 0.000 1.115 13 Q HN 0.540 nan 8.270 nan 0.000 0.513 14 L N 0.281 121.594 121.223 0.150 0.000 2.464 14 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 14 L C -1.617 175.285 176.870 0.053 0.000 0.965 14 L CA -0.800 54.116 54.840 0.125 0.000 0.833 14 L CB 2.326 44.406 42.059 0.036 0.000 1.296 14 L HN -0.267 nan 8.230 nan 0.000 0.405 15 V N 4.008 123.922 119.914 0.000 0.000 2.409 15 V HA 0.839 4.959 4.120 -0.000 0.000 0.291 15 V C 0.566 176.593 176.094 -0.113 0.000 1.020 15 V CA -0.202 61.942 62.300 -0.261 0.000 0.848 15 V CB 1.293 32.901 31.823 -0.359 0.000 0.990 15 V HN 0.918 nan 8.190 nan 0.000 0.430 16 G N 2.962 111.582 108.800 -0.299 0.000 2.410 16 G HA2 0.744 4.703 3.960 -0.000 0.000 0.330 16 G HA3 0.744 4.703 3.960 -0.000 0.000 0.330 16 G C -1.419 173.256 174.900 -0.375 0.000 1.142 16 G CA -0.336 44.759 45.100 -0.009 0.000 0.902 16 G HN 0.404 nan 8.290 nan 0.000 0.491 17 F N -0.143 119.775 119.950 -0.053 0.000 2.557 17 F HA 0.296 4.823 4.527 -0.000 0.000 0.316 17 F C 0.094 175.775 175.800 -0.198 0.000 1.141 17 F CA -0.917 56.974 58.000 -0.182 0.000 0.922 17 F CB 2.329 41.262 39.000 -0.111 0.000 1.194 17 F HN 0.496 nan 8.300 nan 0.000 0.443 18 D N 1.330 121.693 120.400 -0.061 0.000 2.362 18 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 18 D C 0.885 177.003 176.300 -0.304 0.000 1.212 18 D CA 0.660 54.583 54.000 -0.130 0.000 0.902 18 D CB 1.350 42.081 40.800 -0.114 0.000 1.180 18 D HN 0.605 nan 8.370 nan 0.000 0.445 19 G N 0.568 109.108 108.800 -0.434 0.000 2.728 19 G HA2 0.009 3.969 3.960 -0.000 0.000 0.223 19 G HA3 0.009 3.969 3.960 -0.000 0.000 0.223 19 G C -0.207 173.983 174.900 -1.184 0.000 1.379 19 G CA -0.235 44.244 45.100 -1.036 0.000 0.870 19 G HN 0.542 nan 8.290 nan 0.000 0.591 20 D N 2.004 122.063 120.400 -0.567 0.000 2.472 20 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 20 D C 0.083 176.177 176.300 -0.345 0.000 1.174 20 D CA 0.543 54.370 54.000 -0.288 0.000 0.883 20 D CB 0.575 41.418 40.800 0.071 0.000 1.149 20 D HN 0.349 nan 8.370 nan 0.000 0.488 21 D N 1.464 121.602 120.400 -0.436 0.000 3.079 21 D HA -0.168 4.472 4.640 -0.000 0.000 0.214 21 D C 0.811 176.871 176.300 -0.399 0.000 1.145 21 D CA 1.250 54.870 54.000 -0.634 0.000 0.958 21 D CB -1.052 39.442 40.800 -0.510 0.000 1.117 21 D HN 0.407 nan 8.370 nan 0.000 0.416 22 T N -0.809 113.558 114.554 -0.311 0.000 3.238 22 T HA 0.230 4.580 4.350 -0.000 0.000 0.242 22 T C 2.115 176.838 174.700 0.038 0.000 0.980 22 T CA 0.077 62.142 62.100 -0.058 0.000 1.235 22 T CB 0.241 69.059 68.868 -0.084 0.000 1.069 22 T HN 0.028 nan 8.240 nan 0.000 0.407 23 L N -0.123 120.957 121.223 -0.239 0.000 2.209 23 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 23 L C 0.497 177.375 176.870 0.013 0.000 1.094 23 L CA 0.463 55.235 54.840 -0.112 0.000 0.790 23 L CB 0.020 41.908 42.059 -0.284 0.000 0.932 23 L HN 0.458 nan 8.230 nan 0.000 0.447 24 W N -1.206 120.113 121.300 0.032 0.000 3.083 24 W HA 0.513 5.173 4.660 -0.000 0.000 0.333 24 W C -0.930 175.545 176.519 -0.074 0.000 1.217 24 W CA -1.735 55.620 57.345 0.016 0.000 1.170 24 W CB 0.277 29.762 29.460 0.041 0.000 1.437 24 W HN -0.369 nan 8.180 nan 0.000 0.557 25 K N 1.051 121.599 120.400 0.246 0.000 2.326 25 K HA 0.350 4.670 4.320 -0.000 0.000 0.275 25 K C 0.304 176.960 176.600 0.093 0.000 1.018 25 K CA 0.335 56.613 56.287 -0.014 0.000 0.962 25 K CB 1.647 34.125 32.500 -0.036 0.000 0.953 25 K HN 0.635 nan 8.250 nan 0.000 0.475 26 S N 1.049 116.688 115.700 -0.101 0.000 3.552 26 S HA -0.073 4.397 4.470 -0.000 0.000 0.251 26 S C 1.422 176.049 174.600 0.045 0.000 1.119 26 S CA -0.083 58.181 58.200 0.107 0.000 0.830 26 S CB -0.213 63.175 63.200 0.313 0.000 0.946 26 S HN 0.658 nan 8.310 nan 0.000 0.470 27 E N 1.955 122.216 120.200 0.102 0.000 2.118 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 27 E C 1.001 177.682 176.600 0.135 0.000 0.992 27 E CA 2.213 58.758 56.400 0.242 0.000 0.804 27 E CB -0.470 29.362 29.700 0.219 0.000 0.741 27 E HN 0.632 nan 8.360 nan 0.000 0.458 28 D N -0.809 119.562 120.400 -0.049 0.000 2.158 28 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 28 D C 1.419 177.691 176.300 -0.047 0.000 0.995 28 D CA 1.495 55.438 54.000 -0.097 0.000 0.846 28 D CB -0.404 40.260 40.800 -0.227 0.000 0.941 28 D HN 0.378 nan 8.370 nan 0.000 0.456 29 Y N -0.914 119.403 120.300 0.028 0.000 2.286 29 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 29 Y C 1.987 177.835 175.900 -0.086 0.000 1.124 29 Y CA 0.155 58.191 58.100 -0.107 0.000 1.178 29 Y CB -1.038 37.306 38.460 -0.194 0.000 1.010 29 Y HN 0.057 nan 8.280 nan 0.000 0.536 30 Y N 0.228 120.644 120.300 0.194 0.000 2.293 30 Y HA -0.139 4.410 4.550 -0.000 0.000 0.291 30 Y C 2.365 178.334 175.900 0.116 0.000 1.137 30 Y CA 0.971 59.158 58.100 0.146 0.000 1.202 30 Y CB -0.461 38.082 38.460 0.138 0.000 0.990 30 Y HN -0.005 nan 8.280 nan 0.000 0.537 31 R N -0.973 119.673 120.500 0.242 0.000 2.092 31 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 31 R C 2.105 178.489 176.300 0.139 0.000 1.119 31 R CA 1.716 57.918 56.100 0.170 0.000 0.970 31 R CB -0.654 29.725 30.300 0.131 0.000 0.864 31 R HN 0.223 nan 8.270 nan 0.000 0.440 32 T N 0.946 115.573 114.554 0.122 0.000 2.777 32 T HA -0.115 4.234 4.350 -0.000 0.000 0.266 32 T C 1.966 176.728 174.700 0.103 0.000 1.040 32 T CA 1.381 63.537 62.100 0.094 0.000 1.141 32 T CB -0.206 68.700 68.868 0.064 0.000 0.868 32 T HN 0.368 nan 8.240 nan 0.000 0.444 33 A N 1.424 124.314 122.820 0.117 0.000 1.908 33 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 33 A C 2.474 180.163 177.584 0.176 0.000 1.181 33 A CA 2.279 54.393 52.037 0.128 0.000 0.627 33 A CB -1.190 17.888 19.000 0.131 0.000 0.818 33 A HN 0.606 nan 8.150 nan 0.000 0.445 34 E N -0.384 119.931 120.200 0.191 0.000 2.110 34 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 34 E C 2.256 178.992 176.600 0.227 0.000 0.988 34 E CA 1.977 58.513 56.400 0.228 0.000 0.804 34 E CB -1.097 28.720 29.700 0.195 0.000 0.745 34 E HN 0.991 nan 8.360 nan 0.000 0.458 35 A N 1.459 124.376 122.820 0.161 0.000 1.873 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 35 A C 2.109 179.764 177.584 0.117 0.000 1.186 35 A CA 1.789 53.898 52.037 0.120 0.000 0.616 35 A CB -0.300 18.755 19.000 0.091 0.000 0.823 35 A HN 0.431 nan 8.150 nan 0.000 0.442 36 D N -1.018 119.460 120.400 0.130 0.000 2.144 36 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 36 D C 1.578 177.979 176.300 0.170 0.000 0.984 36 D CA 1.146 55.220 54.000 0.123 0.000 0.834 36 D CB -0.449 40.417 40.800 0.110 0.000 0.955 36 D HN 0.436 nan 8.370 nan 0.000 0.465 37 F N 1.980 121.963 119.950 0.055 0.000 2.102 37 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 37 F C 2.079 177.915 175.800 0.061 0.000 1.105 37 F CA 1.435 59.469 58.000 0.057 0.000 1.239 37 F CB -0.276 38.761 39.000 0.061 0.000 0.991 37 F HN -0.092 nan 8.300 nan 0.000 0.474 38 E N 0.066 120.249 120.200 -0.027 0.000 2.153 38 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 38 E C 2.329 178.871 176.600 -0.096 0.000 0.988 38 E CA 0.906 57.225 56.400 -0.136 0.000 0.811 38 E CB -0.396 29.305 29.700 0.000 0.000 0.746 38 E HN 0.496 nan 8.360 nan 0.000 0.466 39 A N 1.132 123.936 122.820 -0.026 0.000 1.933 39 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 39 A C 2.135 179.704 177.584 -0.026 0.000 1.175 39 A CA 0.969 52.998 52.037 -0.015 0.000 0.628 39 A CB -0.479 18.530 19.000 0.015 0.000 0.814 39 A HN 0.136 nan 8.150 nan 0.000 0.444 40 I N -0.451 120.101 120.570 -0.030 0.000 2.252 40 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 40 I C 2.265 178.400 176.117 0.030 0.000 1.102 40 I CA 1.057 62.364 61.300 0.010 0.000 1.385 40 I CB -0.289 37.733 38.000 0.037 0.000 1.064 40 I HN 0.275 nan 8.210 nan 0.000 0.414 41 L N 0.404 121.552 121.223 -0.125 0.000 2.201 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 41 L C 2.722 179.605 176.870 0.021 0.000 1.105 41 L CA 1.354 56.148 54.840 -0.076 0.000 0.775 41 L CB -0.582 41.287 42.059 -0.317 0.000 0.913 41 L HN 0.366 nan 8.230 nan 0.000 0.440 42 S N -0.256 115.424 115.700 -0.033 0.000 2.469 42 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 42 S C 1.898 176.467 174.600 -0.051 0.000 0.998 42 S CA 0.900 59.081 58.200 -0.032 0.000 0.957 42 S CB -0.593 62.586 63.200 -0.036 0.000 0.764 42 S HN 0.437 nan 8.310 nan 0.000 0.514 43 G N -0.930 107.820 108.800 -0.082 0.000 2.650 43 G HA2 0.136 4.096 3.960 -0.000 0.000 0.214 43 G HA3 0.136 4.096 3.960 -0.000 0.000 0.214 43 G C 0.852 175.506 174.900 -0.410 0.000 1.136 43 G CA 0.346 45.296 45.100 -0.249 0.000 0.789 43 G HN 0.632 nan 8.290 nan 0.000 0.536 44 Y N -0.792 119.479 120.300 -0.048 0.000 2.607 44 Y HA 0.466 5.016 4.550 -0.000 0.000 0.276 44 Y C 0.989 176.866 175.900 -0.039 0.000 1.117 44 Y CA -0.285 57.791 58.100 -0.039 0.000 1.273 44 Y CB 0.502 38.936 38.460 -0.043 0.000 1.282 44 Y HN -0.091 nan 8.280 nan 0.000 0.514 45 L N -0.163 121.121 121.223 0.103 0.000 2.323 45 L HA 0.373 4.713 4.340 -0.000 0.000 0.265 45 L C -0.938 175.937 176.870 0.009 0.000 1.012 45 L CA -1.107 53.760 54.840 0.045 0.000 0.820 45 L CB 1.305 43.377 42.059 0.023 0.000 1.334 45 L HN -0.180 nan 8.230 nan 0.000 0.427 46 D N 1.457 121.858 120.400 0.001 0.000 2.453 46 D HA 0.221 4.861 4.640 -0.000 0.000 0.223 46 D C 0.498 176.792 176.300 -0.010 0.000 1.183 46 D CA 0.102 54.099 54.000 -0.006 0.000 0.933 46 D CB 0.712 41.509 40.800 -0.005 0.000 1.038 46 D HN 0.392 nan 8.370 nan 0.000 0.513 47 L N 2.209 123.424 121.223 -0.014 0.000 2.591 47 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 47 L C 1.819 178.685 176.870 -0.007 0.000 1.133 47 L CA 0.026 54.857 54.840 -0.015 0.000 0.880 47 L CB 0.405 42.451 42.059 -0.022 0.000 1.033 47 L HN 0.382 nan 8.230 nan 0.000 0.450 48 G N -0.170 108.626 108.800 -0.006 0.000 3.639 48 G HA2 0.095 4.054 3.960 -0.000 0.000 0.279 48 G HA3 0.095 4.054 3.960 -0.000 0.000 0.279 48 G C -0.708 174.191 174.900 -0.002 0.000 1.312 48 G CA 0.014 45.112 45.100 -0.002 0.000 1.355 48 G HN 0.169 nan 8.290 nan 0.000 0.595 49 D N -0.170 120.228 120.400 -0.003 0.000 2.386 49 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 49 D C 0.523 176.820 176.300 -0.004 0.000 1.336 49 D CA -0.476 53.522 54.000 -0.003 0.000 0.976 49 D CB 0.451 41.248 40.800 -0.006 0.000 1.257 49 D HN 0.110 nan 8.370 nan 0.000 0.570 50 S N 2.303 118.003 115.700 -0.000 0.000 2.780 50 S HA 0.516 4.986 4.470 -0.000 0.000 0.339 50 S C 0.811 175.410 174.600 -0.003 0.000 1.183 50 S CA 1.066 59.266 58.200 0.001 0.000 1.358 50 S CB -0.471 62.731 63.200 0.004 0.000 1.167 50 S HN 1.017 nan 8.310 nan 0.000 0.556 54 Q N 0.437 120.192 119.800 -0.076 0.000 2.340 54 Q HA 0.486 4.826 4.340 -0.000 0.000 0.268 54 Q C -0.563 175.559 176.000 0.203 0.000 1.031 54 Q CA -0.230 55.631 55.803 0.097 0.000 0.804 54 Q CB 1.345 30.195 28.738 0.187 0.000 1.286 54 Q HN 0.566 nan 8.270 nan 0.000 0.448 55 H N 0.864 119.971 119.070 0.062 0.000 3.863 55 H HA -0.192 4.364 4.556 -0.000 0.000 0.160 55 H C -0.160 175.204 175.328 0.060 0.000 0.870 55 H CA 0.595 56.677 56.048 0.056 0.000 1.247 55 H CB -0.778 29.015 29.762 0.051 0.000 0.921 55 H HN 0.616 nan 8.280 nan 0.000 0.421 56 L N 0.633 122.009 121.223 0.255 0.000 2.079 56 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 56 L C 2.480 179.359 176.870 0.016 0.000 1.081 56 L CA 1.967 56.863 54.840 0.094 0.000 0.752 56 L CB -0.982 41.133 42.059 0.092 0.000 0.896 56 L HN 0.410 nan 8.230 nan 0.000 0.433 57 L N 0.117 121.381 121.223 0.069 0.000 1.997 57 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 57 L C 2.841 179.714 176.870 0.006 0.000 1.074 57 L CA 2.243 57.122 54.840 0.066 0.000 0.763 57 L CB -1.149 40.970 42.059 0.099 0.000 0.890 57 L HN 0.233 nan 8.230 nan 0.000 0.434 58 A N -0.460 122.345 122.820 -0.025 0.000 1.908 58 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 58 A C 1.955 179.473 177.584 -0.109 0.000 1.181 58 A CA 1.974 53.968 52.037 -0.072 0.000 0.627 58 A CB -1.212 17.720 19.000 -0.114 0.000 0.818 58 A HN 0.377 nan 8.150 nan 0.000 0.445 59 V N -1.570 118.271 119.914 -0.121 0.000 3.611 59 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 59 V C 0.179 176.235 176.094 -0.064 0.000 1.247 59 V CA 0.281 62.543 62.300 -0.064 0.000 1.198 59 V CB -1.655 30.180 31.823 0.020 0.000 0.977 59 V HN 0.568 nan 8.190 nan 0.000 0.445 68 G N -0.256 108.528 108.800 -0.025 0.000 2.406 68 G HA2 0.021 3.981 3.960 -0.000 0.000 0.680 68 G HA3 0.021 3.981 3.960 -0.000 0.000 0.680 68 G C -0.913 173.860 174.900 -0.211 0.000 1.338 68 G CA -0.682 44.390 45.100 -0.047 0.000 0.941 68 G HN -0.015 nan 8.290 nan 0.000 0.633 69 Y N 0.638 120.951 120.300 0.022 0.000 2.458 69 Y HA 0.411 4.961 4.550 -0.000 0.000 0.256 69 Y C 2.107 177.967 175.900 -0.067 0.000 1.159 69 Y CA 0.620 58.695 58.100 -0.041 0.000 1.261 69 Y CB 0.673 39.099 38.460 -0.057 0.000 1.119 69 Y HN 0.831 nan 8.280 nan 0.000 0.524 70 G N -0.450 108.442 108.800 0.154 0.000 2.563 70 G HA2 0.362 4.322 3.960 -0.000 0.000 0.283 70 G HA3 0.362 4.322 3.960 -0.000 0.000 0.283 70 G C 1.087 176.146 174.900 0.264 0.000 1.309 70 G CA 0.054 45.301 45.100 0.245 0.000 1.022 70 G HN 0.262 nan 8.290 nan 0.000 0.501 71 A N -0.564 122.487 122.820 0.386 0.000 1.930 71 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 71 A C 2.257 179.900 177.584 0.099 0.000 1.175 71 A CA 1.830 54.039 52.037 0.287 0.000 0.627 71 A CB -0.324 18.775 19.000 0.165 0.000 0.815 71 A HN 0.624 nan 8.150 nan 0.000 0.443 72 K N -0.237 120.201 120.400 0.065 0.000 2.025 72 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 72 K C 1.452 178.032 176.600 -0.033 0.000 1.049 72 K CA 0.649 56.934 56.287 -0.003 0.000 0.933 72 K CB -0.472 32.031 32.500 0.004 0.000 0.714 72 K HN 0.465 nan 8.250 nan 0.000 0.438 76 L N 1.791 122.813 121.223 -0.334 0.000 2.056 76 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 76 L C 1.477 178.032 176.870 -0.523 0.000 1.078 76 L CA 0.879 55.371 54.840 -0.579 0.000 0.749 76 L CB -0.427 40.981 42.059 -1.085 0.000 0.901 76 L HN 0.181 nan 8.230 nan 0.000 0.433 80 E N 1.129 121.306 120.200 -0.038 0.000 2.077 80 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 80 E C 1.680 178.321 176.600 0.068 0.000 0.989 80 E CA 2.160 58.573 56.400 0.021 0.000 0.800 80 E CB 0.008 29.749 29.700 0.069 0.000 0.746 80 E HN 0.448 nan 8.360 nan 0.000 0.452 81 T N 1.044 115.659 114.554 0.102 0.000 2.652 81 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 81 T C 2.010 176.864 174.700 0.256 0.000 1.039 81 T CA 1.504 63.741 62.100 0.228 0.000 1.153 81 T CB -0.327 68.726 68.868 0.308 0.000 0.863 81 T HN 0.270 nan 8.240 nan 0.000 0.428 82 A N 0.997 123.987 122.820 0.285 0.000 1.883 82 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 82 A C 2.315 179.913 177.584 0.023 0.000 1.186 82 A CA 1.526 53.651 52.037 0.146 0.000 0.624 82 A CB -0.896 18.207 19.000 0.171 0.000 0.822 82 A HN 0.545 nan 8.150 nan 0.000 0.444 83 I N -0.962 119.625 120.570 0.028 0.000 2.226 83 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 83 I C 2.575 178.700 176.117 0.014 0.000 1.100 83 I CA 1.774 63.069 61.300 -0.008 0.000 1.374 83 I CB -0.327 37.672 38.000 -0.001 0.000 1.057 83 I HN 0.516 nan 8.210 nan 0.000 0.413 84 E N 0.824 121.059 120.200 0.059 0.000 2.017 84 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 84 E C 2.155 178.802 176.600 0.077 0.000 0.997 84 E CA 1.393 57.843 56.400 0.084 0.000 0.804 84 E CB 0.038 29.822 29.700 0.140 0.000 0.757 84 E HN 0.191 nan 8.360 nan 0.000 0.448 85 L N 0.578 121.857 121.223 0.094 0.000 2.191 85 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 85 L C 2.497 179.367 176.870 -0.001 0.000 1.103 85 L CA 2.049 56.913 54.840 0.040 0.000 0.769 85 L CB -0.996 41.080 42.059 0.028 0.000 0.908 85 L HN 0.349 nan 8.230 nan 0.000 0.438 86 T N -4.700 109.833 114.554 -0.034 0.000 3.122 86 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 86 T C 0.613 175.291 174.700 -0.037 0.000 1.067 86 T CA -0.113 61.946 62.100 -0.068 0.000 0.966 86 T CB -0.356 68.368 68.868 -0.239 0.000 1.002 86 T HN 0.391 nan 8.240 nan 0.000 0.542 87 E N 0.788 120.981 120.200 -0.012 0.000 2.389 87 E HA -0.233 4.117 4.350 -0.000 0.000 0.243 87 E C 0.663 177.256 176.600 -0.011 0.000 1.154 87 E CA 0.184 56.584 56.400 -0.000 0.000 0.723 87 E CB -2.165 27.541 29.700 0.009 0.000 1.261 87 E HN 1.015 nan 8.360 nan 0.000 0.390 88 A N -0.645 122.158 122.820 -0.028 0.000 2.832 88 A HA -0.368 3.952 4.320 -0.000 0.000 0.280 88 A C 1.279 178.838 177.584 -0.043 0.000 1.464 88 A CA 1.893 53.908 52.037 -0.036 0.000 0.804 88 A CB -1.292 17.699 19.000 -0.014 0.000 1.020 88 A HN 0.509 nan 8.150 nan 0.000 0.563 89 R N -0.837 119.625 120.500 -0.063 0.000 2.254 89 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 89 R C 1.147 177.392 176.300 -0.091 0.000 0.957 89 R CA 0.418 56.499 56.100 -0.031 0.000 1.024 89 R CB 0.173 30.489 30.300 0.026 0.000 0.952 89 R HN 0.791 nan 8.270 nan 0.000 0.484 90 I N 2.609 122.996 120.570 -0.305 0.000 2.845 90 I HA -0.116 4.054 4.170 -0.000 0.000 0.296 90 I C 0.217 176.262 176.117 -0.121 0.000 1.216 90 I CA 0.337 61.339 61.300 -0.497 0.000 1.438 90 I CB 0.502 38.168 38.000 -0.556 0.000 1.342 90 I HN 0.079 nan 8.210 nan 0.000 0.577 91 E N 6.104 126.325 120.200 0.034 0.000 2.354 91 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 91 E C 0.816 177.441 176.600 0.041 0.000 1.036 91 E CA 0.373 56.820 56.400 0.078 0.000 0.876 91 E CB 1.423 31.211 29.700 0.147 0.000 1.009 91 E HN 0.792 nan 8.360 nan 0.000 0.416 92 A N 3.630 126.467 122.820 0.028 0.000 1.903 92 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 92 A C 2.199 179.801 177.584 0.030 0.000 1.191 92 A CA 2.602 54.650 52.037 0.019 0.000 0.638 92 A CB -0.551 18.457 19.000 0.013 0.000 0.823 92 A HN 0.576 nan 8.150 nan 0.000 0.451 93 R N -0.381 120.144 120.500 0.041 0.000 2.139 93 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 93 R C 1.447 177.781 176.300 0.057 0.000 1.145 93 R CA 1.808 57.934 56.100 0.043 0.000 0.976 93 R CB -1.804 28.522 30.300 0.043 0.000 0.866 93 R HN 0.670 nan 8.270 nan 0.000 0.449 94 D N 0.180 120.630 120.400 0.082 0.000 2.213 94 D HA 0.225 4.865 4.640 -0.000 0.000 0.205 94 D C 2.051 178.398 176.300 0.077 0.000 0.961 94 D CA 1.153 55.216 54.000 0.104 0.000 0.853 94 D CB -0.193 40.723 40.800 0.193 0.000 0.967 94 D HN 0.374 nan 8.370 nan 0.000 0.496 95 I N 0.863 121.461 120.570 0.046 0.000 2.226 95 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 95 I C 2.447 178.581 176.117 0.030 0.000 1.100 95 I CA 0.948 62.268 61.300 0.033 0.000 1.374 95 I CB -0.052 37.951 38.000 0.006 0.000 1.057 95 I HN -0.075 nan 8.210 nan 0.000 0.413 96 Q N 1.307 121.122 119.800 0.026 0.000 2.135 96 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 96 Q C 2.172 178.189 176.000 0.029 0.000 0.981 96 Q CA 1.691 57.505 55.803 0.018 0.000 0.856 96 Q CB -0.151 28.597 28.738 0.016 0.000 0.902 96 Q HN 0.348 nan 8.270 nan 0.000 0.425 97 R N -0.473 120.056 120.500 0.047 0.000 2.148 97 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 97 R C 2.168 178.511 176.300 0.072 0.000 1.103 97 R CA 1.315 57.450 56.100 0.058 0.000 0.983 97 R CB -0.255 30.087 30.300 0.069 0.000 0.874 97 R HN 0.386 nan 8.270 nan 0.000 0.451 98 I N 0.067 120.687 120.570 0.083 0.000 2.406 98 I HA -0.178 3.992 4.170 -0.000 0.000 0.249 98 I C 2.207 178.340 176.117 0.027 0.000 1.122 98 I CA 0.675 62.033 61.300 0.096 0.000 1.431 98 I CB -0.091 37.985 38.000 0.126 0.000 1.087 98 I HN -0.112 nan 8.210 nan 0.000 0.424 99 V N 0.821 120.740 119.914 0.008 0.000 2.343 99 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 99 V C 2.471 178.559 176.094 -0.010 0.000 1.051 99 V CA 1.702 63.992 62.300 -0.018 0.000 1.036 99 V CB -0.636 31.172 31.823 -0.024 0.000 0.654 99 V HN 0.402 nan 8.190 nan 0.000 0.451 100 E N -0.068 120.135 120.200 0.006 0.000 2.153 100 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 100 E C 2.145 178.751 176.600 0.009 0.000 0.988 100 E CA 1.172 57.575 56.400 0.006 0.000 0.811 100 E CB -0.331 29.378 29.700 0.014 0.000 0.746 100 E HN 0.589 nan 8.360 nan 0.000 0.466 101 I N 0.891 121.476 120.570 0.025 0.000 2.127 101 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 101 I C 2.517 178.638 176.117 0.006 0.000 1.075 101 I CA 1.601 62.919 61.300 0.029 0.000 1.334 101 I CB -0.589 37.449 38.000 0.063 0.000 1.040 101 I HN 0.134 nan 8.210 nan 0.000 0.405 102 G N 0.346 109.142 108.800 -0.008 0.000 2.418 102 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 102 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 102 G C 1.764 176.639 174.900 -0.041 0.000 1.158 102 G CA 0.721 45.809 45.100 -0.021 0.000 0.771 102 G HN 0.314 nan 8.290 nan 0.000 0.545 103 R N 0.640 121.116 120.500 -0.039 0.000 2.081 103 R HA 0.061 4.401 4.340 -0.000 0.000 0.235 103 R C 2.756 179.031 176.300 -0.042 0.000 1.131 103 R CA 1.524 57.596 56.100 -0.046 0.000 0.960 103 R CB -0.436 29.843 30.300 -0.034 0.000 0.856 103 R HN 0.251 nan 8.270 nan 0.000 0.436 104 A N 0.173 122.977 122.820 -0.026 0.000 1.933 104 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 104 A C 2.145 179.709 177.584 -0.033 0.000 1.175 104 A CA 1.924 53.950 52.037 -0.019 0.000 0.628 104 A CB -0.776 18.218 19.000 -0.010 0.000 0.814 104 A HN 0.474 nan 8.150 nan 0.000 0.444 105 T N 0.241 114.766 114.554 -0.048 0.000 2.867 105 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 105 T C 1.719 176.364 174.700 -0.092 0.000 1.057 105 T CA 1.235 63.290 62.100 -0.076 0.000 1.136 105 T CB -0.286 68.538 68.868 -0.072 0.000 0.874 105 T HN 0.348 nan 8.240 nan 0.000 0.466 106 L N 0.525 121.657 121.223 -0.152 0.000 2.217 106 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 106 L C 2.508 179.283 176.870 -0.159 0.000 1.107 106 L CA 1.175 55.820 54.840 -0.326 0.000 0.783 106 L CB -0.286 41.606 42.059 -0.278 0.000 0.919 106 L HN 0.276 nan 8.230 nan 0.000 0.442 107 Q N -1.949 117.808 119.800 -0.072 0.000 2.319 107 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 107 Q C 0.388 176.351 176.000 -0.061 0.000 0.896 107 Q CA -0.108 55.667 55.803 -0.048 0.000 0.942 107 Q CB 0.348 29.064 28.738 -0.036 0.000 1.083 107 Q HN 0.390 nan 8.270 nan 0.000 0.510 108 H N 2.991 121.962 119.070 -0.165 0.000 2.819 108 H HA 0.123 4.679 4.556 -0.000 0.000 0.303 108 H C -2.209 172.951 175.328 -0.281 0.000 1.058 108 H CA -1.817 54.069 56.048 -0.269 0.000 1.471 108 H CB 0.931 30.422 29.762 -0.451 0.000 1.480 108 H HN 0.014 nan 8.280 nan 0.000 0.517 109 P HA -0.070 nan 4.420 nan 0.000 0.267 109 P C -0.197 176.888 177.300 -0.359 0.000 1.205 109 P CA -0.119 62.732 63.100 -0.415 0.000 0.765 109 P CB 0.830 32.314 31.700 -0.359 0.000 0.828 110 V N 0.741 120.532 119.914 -0.205 0.000 2.686 110 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 110 V C 0.385 176.521 176.094 0.071 0.000 1.055 110 V CA -0.559 61.729 62.300 -0.021 0.000 1.050 110 V CB 0.671 32.343 31.823 -0.252 0.000 0.984 110 V HN 0.572 nan 8.190 nan 0.000 0.482 111 E N 3.286 123.644 120.200 0.265 0.000 2.146 111 E HA 0.438 4.788 4.350 -0.000 0.000 0.282 111 E C -0.787 175.969 176.600 0.259 0.000 0.989 111 E CA -0.736 55.798 56.400 0.224 0.000 0.799 111 E CB 1.842 31.701 29.700 0.266 0.000 1.088 111 E HN 0.723 nan 8.360 nan 0.000 0.397 112 V N 5.876 125.916 119.914 0.211 0.000 2.655 112 V HA 0.008 4.128 4.120 -0.000 0.000 0.300 112 V C 0.848 177.045 176.094 0.172 0.000 1.044 112 V CA 0.191 62.628 62.300 0.229 0.000 1.095 112 V CB 0.491 32.423 31.823 0.182 0.000 0.952 112 V HN 0.674 nan 8.190 nan 0.000 0.485 113 I N 3.599 124.266 120.570 0.161 0.000 2.575 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 113 I C 0.993 177.143 176.117 0.055 0.000 1.085 113 I CA 0.045 61.415 61.300 0.117 0.000 1.403 113 I CB 0.896 38.966 38.000 0.118 0.000 1.409 113 I HN 0.769 nan 8.210 nan 0.000 0.557 114 A N 4.669 127.509 122.820 0.034 0.000 2.520 114 A HA 0.431 4.751 4.320 -0.000 0.000 0.245 114 A C 1.207 178.753 177.584 -0.065 0.000 1.072 114 A CA 0.577 52.612 52.037 -0.003 0.000 0.761 114 A CB -0.255 18.743 19.000 -0.002 0.000 1.004 114 A HN 1.217 nan 8.150 nan 0.000 0.499 115 G N 1.123 109.883 108.800 -0.068 0.000 2.217 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 115 G C 0.975 175.784 174.900 -0.152 0.000 0.990 115 G CA 0.563 45.590 45.100 -0.123 0.000 0.627 115 G HN 1.137 nan 8.290 nan 0.000 0.522 116 V N 0.940 120.789 119.914 -0.109 0.000 2.270 116 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 116 V C 2.864 178.975 176.094 0.030 0.000 1.043 116 V CA 2.787 65.064 62.300 -0.039 0.000 1.014 116 V CB -0.500 31.373 31.823 0.083 0.000 0.645 116 V HN 0.481 nan 8.190 nan 0.000 0.447 117 R N -0.433 120.083 120.500 0.027 0.000 2.105 117 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 117 R C 2.334 178.633 176.300 -0.000 0.000 1.135 117 R CA 1.846 57.956 56.100 0.018 0.000 0.967 117 R CB -0.232 30.080 30.300 0.020 0.000 0.861 117 R HN 0.610 nan 8.270 nan 0.000 0.442 118 E N -0.074 120.122 120.200 -0.006 0.000 2.077 118 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 118 E C 1.942 178.552 176.600 0.018 0.000 0.989 118 E CA 1.366 57.762 56.400 -0.005 0.000 0.800 118 E CB -0.070 29.617 29.700 -0.021 0.000 0.746 118 E HN 0.359 nan 8.360 nan 0.000 0.452 119 A N 0.472 123.307 122.820 0.025 0.000 1.873 119 A HA -0.143 4.176 4.320 -0.000 0.000 0.215 119 A C 2.464 180.178 177.584 0.217 0.000 1.186 119 A CA 1.251 53.361 52.037 0.122 0.000 0.616 119 A CB -0.660 18.391 19.000 0.085 0.000 0.823 119 A HN 0.135 nan 8.150 nan 0.000 0.442 120 V N -0.027 119.971 119.914 0.140 0.000 2.343 120 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 120 V C 3.065 179.138 176.094 -0.036 0.000 1.051 120 V CA 1.905 64.190 62.300 -0.025 0.000 1.036 120 V CB -1.318 30.300 31.823 -0.342 0.000 0.654 120 V HN 0.613 nan 8.190 nan 0.000 0.451 121 A N 0.111 122.910 122.820 -0.035 0.000 1.908 121 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 121 A C 2.426 180.024 177.584 0.025 0.000 1.181 121 A CA 2.340 54.362 52.037 -0.025 0.000 0.627 121 A CB -0.827 18.162 19.000 -0.019 0.000 0.818 121 A HN 0.583 nan 8.150 nan 0.000 0.445 122 A N -0.289 122.567 122.820 0.059 0.000 1.898 122 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 122 A C 2.126 179.789 177.584 0.132 0.000 1.181 122 A CA 1.494 53.580 52.037 0.081 0.000 0.620 122 A CB -0.582 18.469 19.000 0.085 0.000 0.819 122 A HN 0.491 nan 8.150 nan 0.000 0.442 123 I N -0.093 120.592 120.570 0.191 0.000 2.179 123 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 123 I C 2.821 179.096 176.117 0.263 0.000 1.088 123 I CA 1.087 62.559 61.300 0.287 0.000 1.357 123 I CB -0.264 37.945 38.000 0.348 0.000 1.051 123 I HN 0.318 nan 8.210 nan 0.000 0.409 124 A N 0.580 123.486 122.820 0.143 0.000 2.178 124 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 124 A C 2.389 180.003 177.584 0.052 0.000 1.157 124 A CA 1.498 53.582 52.037 0.078 0.000 0.689 124 A CB -0.655 18.325 19.000 -0.032 0.000 0.787 124 A HN 0.449 nan 8.150 nan 0.000 0.465 125 A N -1.144 121.704 122.820 0.047 0.000 2.067 125 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 125 A C 1.564 179.123 177.584 -0.042 0.000 1.156 125 A CA 1.482 53.523 52.037 0.006 0.000 0.683 125 A CB -0.041 18.965 19.000 0.009 0.000 0.808 125 A HN 0.450 nan 8.150 nan 0.000 0.455 126 D N -3.110 117.246 120.400 -0.073 0.000 2.480 126 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 126 D C -0.927 175.016 176.300 -0.594 0.000 1.120 126 D CA 0.351 54.144 54.000 -0.345 0.000 0.835 126 D CB 0.572 41.079 40.800 -0.489 0.000 1.204 126 D HN 0.421 nan 8.370 nan 0.000 0.513 127 Y N 0.659 120.975 120.300 0.028 0.000 2.512 127 Y HA 0.555 5.105 4.550 -0.000 0.000 0.348 127 Y C 0.223 176.160 175.900 0.062 0.000 0.990 127 Y CA -1.392 56.729 58.100 0.036 0.000 1.033 127 Y CB 1.425 39.900 38.460 0.026 0.000 1.259 127 Y HN -0.230 nan 8.280 nan 0.000 0.461 128 A N 1.721 124.676 122.820 0.225 0.000 2.483 128 A HA 0.541 4.861 4.320 -0.000 0.000 0.238 128 A C -0.242 177.483 177.584 0.235 0.000 1.070 128 A CA -0.034 52.128 52.037 0.209 0.000 0.770 128 A CB -0.140 18.985 19.000 0.209 0.000 1.008 128 A HN 0.999 nan 8.150 nan 0.000 0.497 129 V N -0.068 120.000 119.914 0.258 0.000 3.007 129 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 129 V C -0.564 175.800 176.094 0.449 0.000 1.120 129 V CA -0.718 61.802 62.300 0.366 0.000 0.980 129 V CB 1.187 33.214 31.823 0.341 0.000 1.033 129 V HN 1.457 nan 8.190 nan 0.000 0.429 130 V N 4.448 124.687 119.914 0.541 0.000 2.808 130 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 130 V C -1.115 175.217 176.094 0.397 0.000 1.099 130 V CA -0.631 61.956 62.300 0.478 0.000 0.920 130 V CB 1.985 33.992 31.823 0.307 0.000 1.014 130 V HN 1.123 nan 8.190 nan 0.000 0.425 131 L N 6.980 128.260 121.223 0.095 0.000 2.275 131 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 131 L C -0.890 175.970 176.870 -0.015 0.000 1.046 131 L CA -0.334 54.385 54.840 -0.202 0.000 0.805 131 L CB 1.016 42.674 42.059 -0.668 0.000 1.193 131 L HN 0.645 nan 8.230 nan 0.000 0.426 132 I N 4.538 125.116 120.570 0.014 0.000 2.420 132 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 132 I C -0.305 175.797 176.117 -0.026 0.000 1.019 132 I CA -0.182 61.126 61.300 0.013 0.000 1.130 132 I CB 1.816 39.852 38.000 0.059 0.000 1.262 132 I HN 0.469 nan 8.210 nan 0.000 0.454 133 T N 5.945 120.483 114.554 -0.027 0.000 2.861 133 T HA 0.313 4.663 4.350 -0.000 0.000 0.287 133 T C -0.757 173.941 174.700 -0.003 0.000 1.003 133 T CA -0.628 61.466 62.100 -0.010 0.000 0.977 133 T CB 1.608 70.503 68.868 0.046 0.000 0.996 133 T HN 0.461 nan 8.240 nan 0.000 0.448 134 K N 2.859 123.258 120.400 -0.001 0.000 2.156 134 K HA 0.696 5.016 4.320 -0.000 0.000 0.271 134 K C 0.086 176.719 176.600 0.055 0.000 0.995 134 K CA -0.120 56.172 56.287 0.008 0.000 0.890 134 K CB 1.046 33.538 32.500 -0.012 0.000 1.073 134 K HN 0.962 nan 8.250 nan 0.000 0.454 135 G N 2.483 111.325 108.800 0.071 0.000 2.351 135 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.279 135 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.279 135 G C -1.673 173.300 174.900 0.122 0.000 1.297 135 G CA -0.913 44.254 45.100 0.112 0.000 0.886 135 G HN 0.634 nan 8.290 nan 0.000 0.493 136 D N -0.193 120.306 120.400 0.165 0.000 2.417 136 D HA 0.290 4.930 4.640 -0.000 0.000 0.250 136 D C 1.727 178.132 176.300 0.175 0.000 1.166 136 D CA -0.271 53.838 54.000 0.182 0.000 0.881 136 D CB 1.111 42.056 40.800 0.242 0.000 1.164 136 D HN 0.437 nan 8.370 nan 0.000 0.467 137 L N 5.423 126.738 121.223 0.153 0.000 2.012 137 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 137 L C 1.651 178.611 176.870 0.149 0.000 1.073 137 L CA 1.751 56.667 54.840 0.128 0.000 0.748 137 L CB -0.814 41.312 42.059 0.112 0.000 0.891 137 L HN 0.688 nan 8.230 nan 0.000 0.431 138 F N -0.501 119.494 119.950 0.074 0.000 2.102 138 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 138 F C 2.691 178.558 175.800 0.112 0.000 1.105 138 F CA 2.240 60.282 58.000 0.070 0.000 1.239 138 F CB -0.486 38.546 39.000 0.053 0.000 0.991 138 F HN 0.350 nan 8.300 nan 0.000 0.474 139 H N -0.932 118.236 119.070 0.164 0.000 2.395 139 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 139 H C 2.125 177.428 175.328 -0.041 0.000 1.070 139 H CA 1.025 57.114 56.048 0.069 0.000 1.356 139 H CB 0.157 30.011 29.762 0.152 0.000 1.401 139 H HN 0.258 nan 8.280 nan 0.000 0.524 140 Q N 0.833 120.638 119.800 0.009 0.000 2.084 140 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 140 Q C 2.084 178.018 176.000 -0.111 0.000 0.978 140 Q CA 1.294 57.065 55.803 -0.054 0.000 0.844 140 Q CB -0.216 28.557 28.738 0.057 0.000 0.898 140 Q HN 0.684 nan 8.270 nan 0.000 0.426 141 E N 0.234 120.367 120.200 -0.111 0.000 2.118 141 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 141 E C 2.093 178.549 176.600 -0.240 0.000 0.992 141 E CA 0.747 57.050 56.400 -0.162 0.000 0.804 141 E CB 0.118 29.713 29.700 -0.175 0.000 0.741 141 E HN 0.282 nan 8.360 nan 0.000 0.458 142 Q N 0.801 120.422 119.800 -0.298 0.000 2.079 142 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 142 Q C 1.973 177.797 176.000 -0.293 0.000 0.974 142 Q CA 1.216 56.854 55.803 -0.275 0.000 0.840 142 Q CB -0.184 28.432 28.738 -0.203 0.000 0.898 142 Q HN 0.262 nan 8.270 nan 0.000 0.430 143 K N 0.310 120.468 120.400 -0.404 0.000 2.057 143 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 143 K C 2.262 178.375 176.600 -0.811 0.000 1.049 143 K CA 0.981 56.828 56.287 -0.734 0.000 0.931 143 K CB -0.218 31.650 32.500 -1.054 0.000 0.714 143 K HN 0.162 nan 8.250 nan 0.000 0.440 144 I N 0.991 121.238 120.570 -0.538 0.000 2.163 144 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 144 I C 2.577 178.593 176.117 -0.169 0.000 1.085 144 I CA 1.271 62.413 61.300 -0.263 0.000 1.347 144 I CB -0.246 37.714 38.000 -0.067 0.000 1.044 144 I HN 0.173 nan 8.210 nan 0.000 0.408 145 E N 1.180 121.277 120.200 -0.170 0.000 2.023 145 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 145 E C 2.156 178.679 176.600 -0.129 0.000 1.003 145 E CA 1.785 58.112 56.400 -0.122 0.000 0.809 145 E CB -0.218 29.405 29.700 -0.129 0.000 0.755 145 E HN 0.412 nan 8.360 nan 0.000 0.449 146 Q N -0.153 119.535 119.800 -0.186 0.000 2.112 146 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 146 Q C 2.281 178.196 176.000 -0.142 0.000 0.987 146 Q CA 2.065 57.764 55.803 -0.174 0.000 0.858 146 Q CB -0.380 28.219 28.738 -0.232 0.000 0.905 146 Q HN 0.440 nan 8.270 nan 0.000 0.420 147 S N -0.601 114.991 115.700 -0.180 0.000 2.440 147 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 147 S C 1.715 176.335 174.600 0.033 0.000 1.010 147 S CA 0.990 59.163 58.200 -0.047 0.000 0.972 147 S CB -0.609 62.613 63.200 0.037 0.000 0.774 147 S HN 0.628 nan 8.310 nan 0.000 0.501 148 G N 0.861 109.668 108.800 0.011 0.000 2.196 148 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 148 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 148 G C 0.540 175.488 174.900 0.079 0.000 0.975 148 G CA 0.631 45.752 45.100 0.035 0.000 0.648 148 G HN 0.602 nan 8.290 nan 0.000 0.538 149 L N 0.930 122.237 121.223 0.140 0.000 2.599 149 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 149 L C 2.653 179.686 176.870 0.271 0.000 1.141 149 L CA 0.878 55.856 54.840 0.230 0.000 0.877 149 L CB -0.099 42.185 42.059 0.375 0.000 1.009 149 L HN 0.274 nan 8.230 nan 0.000 0.447 150 S N 0.633 116.442 115.700 0.182 0.000 2.387 150 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 150 S C 1.593 176.276 174.600 0.139 0.000 1.035 150 S CA 1.723 60.024 58.200 0.168 0.000 1.014 150 S CB -0.397 62.855 63.200 0.087 0.000 0.836 150 S HN 0.650 nan 8.310 nan 0.000 0.466 151 D N 1.429 121.878 120.400 0.081 0.000 2.310 151 D HA -0.088 4.551 4.640 -0.000 0.000 0.212 151 D C 1.409 177.707 176.300 -0.003 0.000 0.965 151 D CA 0.641 54.664 54.000 0.039 0.000 0.879 151 D CB -0.421 40.391 40.800 0.020 0.000 0.921 151 D HN 0.397 nan 8.370 nan 0.000 0.510 152 L N -1.700 119.494 121.223 -0.048 0.000 2.554 152 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 152 L C 0.107 176.729 176.870 -0.413 0.000 1.104 152 L CA -0.025 54.661 54.840 -0.257 0.000 0.866 152 L CB 0.138 41.942 42.059 -0.426 0.000 1.047 152 L HN -0.188 nan 8.230 nan 0.000 0.468 153 F N 0.872 120.843 119.950 0.036 0.000 2.359 153 F HA 0.342 4.869 4.527 -0.000 0.000 0.369 153 F C -1.503 174.342 175.800 0.076 0.000 1.084 153 F CA -2.141 55.898 58.000 0.065 0.000 1.096 153 F CB 0.815 39.855 39.000 0.067 0.000 1.335 153 F HN -0.173 nan 8.300 nan 0.000 0.457 154 P HA -0.008 nan 4.420 nan 0.000 0.227 154 P C 0.223 177.629 177.300 0.177 0.000 1.161 154 P CA 0.442 63.637 63.100 0.158 0.000 0.788 154 P CB 0.466 32.235 31.700 0.115 0.000 0.822 155 R N 0.372 121.028 120.500 0.260 0.000 2.343 155 R HA 0.650 4.990 4.340 -0.000 0.000 0.320 155 R C 0.013 176.471 176.300 0.263 0.000 0.956 155 R CA -0.418 55.834 56.100 0.254 0.000 0.836 155 R CB 0.696 31.229 30.300 0.388 0.000 1.151 155 R HN 0.149 nan 8.270 nan 0.000 0.450 156 I N 1.746 122.414 120.570 0.164 0.000 2.499 156 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 156 I C -0.481 175.683 176.117 0.078 0.000 1.048 156 I CA -0.920 60.441 61.300 0.101 0.000 1.062 156 I CB 2.385 40.428 38.000 0.072 0.000 1.238 156 I HN 0.395 nan 8.210 nan 0.000 0.426 157 E N 5.941 126.179 120.200 0.063 0.000 2.185 157 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 157 E C -1.041 175.569 176.600 0.017 0.000 0.879 157 E CA -0.568 55.858 56.400 0.043 0.000 0.756 157 E CB 2.821 32.552 29.700 0.052 0.000 1.152 157 E HN 0.186 nan 8.360 nan 0.000 0.416 158 V N 3.333 123.258 119.914 0.017 0.000 2.427 158 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 158 V C 0.324 176.418 176.094 0.000 0.000 1.034 158 V CA -0.799 61.511 62.300 0.017 0.000 0.893 158 V CB 1.512 33.356 31.823 0.036 0.000 0.982 158 V HN 0.477 nan 8.190 nan 0.000 0.452 159 V N 1.850 121.754 119.914 -0.017 0.000 3.074 159 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 159 V C 0.689 176.773 176.094 -0.018 0.000 1.117 159 V CA 0.118 62.396 62.300 -0.037 0.000 1.014 159 V CB 1.869 33.631 31.823 -0.101 0.000 1.057 159 V HN 0.792 nan 8.190 nan 0.000 0.438 160 S N -0.091 115.601 115.700 -0.014 0.000 2.486 160 S HA 0.255 4.725 4.470 -0.000 0.000 0.220 160 S C 0.402 175.000 174.600 -0.003 0.000 1.011 160 S CA 0.657 58.861 58.200 0.007 0.000 0.921 160 S CB -0.136 63.073 63.200 0.015 0.000 0.785 160 S HN 0.964 nan 8.310 nan 0.000 0.517 161 E N 0.274 120.455 120.200 -0.032 0.000 2.343 161 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 161 E C -1.745 174.805 176.600 -0.083 0.000 0.910 161 E CA -0.546 55.832 56.400 -0.036 0.000 0.757 161 E CB 1.384 31.074 29.700 -0.017 0.000 1.218 161 E HN 0.062 nan 8.360 nan 0.000 0.435 162 K N 3.480 123.839 120.400 -0.069 0.000 2.265 162 K HA 0.150 4.470 4.320 -0.000 0.000 0.242 162 K C -0.982 175.665 176.600 0.078 0.000 1.137 162 K CA -0.347 55.887 56.287 -0.090 0.000 1.082 162 K CB 0.058 32.560 32.500 0.004 0.000 1.731 162 K HN 0.351 nan 8.250 nan 0.000 0.392 163 D N -0.399 120.034 120.400 0.054 0.000 2.392 163 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 163 D C -2.131 174.281 176.300 0.187 0.000 1.013 163 D CA -2.496 51.568 54.000 0.106 0.000 0.993 163 D CB 0.799 41.626 40.800 0.044 0.000 1.219 163 D HN -0.145 nan 8.370 nan 0.000 0.538 164 P HA -0.196 nan 4.420 nan 0.000 0.216 164 P C 1.361 178.731 177.300 0.117 0.000 1.153 164 P CA 1.782 64.965 63.100 0.139 0.000 0.858 164 P CB 0.238 31.971 31.700 0.055 0.000 0.789 165 Q N -0.637 119.202 119.800 0.066 0.000 2.119 165 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 165 Q C 1.930 177.947 176.000 0.030 0.000 0.972 165 Q CA 2.126 57.952 55.803 0.039 0.000 0.847 165 Q CB -1.459 27.291 28.738 0.019 0.000 0.903 165 Q HN 0.123 nan 8.270 nan 0.000 0.433 166 T N -0.303 114.257 114.554 0.010 0.000 2.777 166 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 166 T C 1.185 175.846 174.700 -0.065 0.000 1.040 166 T CA 1.476 63.540 62.100 -0.060 0.000 1.141 166 T CB -0.449 68.335 68.868 -0.140 0.000 0.868 166 T HN 0.339 nan 8.240 nan 0.000 0.444 167 Y N 1.437 121.725 120.300 -0.019 0.000 2.224 167 Y HA 0.028 4.578 4.550 -0.000 0.000 0.289 167 Y C 2.676 178.524 175.900 -0.086 0.000 1.146 167 Y CA 0.643 58.714 58.100 -0.049 0.000 1.182 167 Y CB -0.665 37.787 38.460 -0.012 0.000 0.983 167 Y HN 0.196 nan 8.280 nan 0.000 0.524 168 A N 0.025 122.907 122.820 0.104 0.000 1.902 168 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 168 A C 2.352 179.945 177.584 0.016 0.000 1.181 168 A CA 1.447 53.506 52.037 0.036 0.000 0.623 168 A CB -0.550 18.469 19.000 0.032 0.000 0.818 168 A HN 0.317 nan 8.150 nan 0.000 0.443 169 R N -0.229 120.280 120.500 0.015 0.000 2.073 169 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 169 R C 2.073 178.385 176.300 0.021 0.000 1.134 169 R CA 1.807 57.913 56.100 0.010 0.000 0.952 169 R CB -0.563 29.736 30.300 -0.002 0.000 0.850 169 R HN 0.386 nan 8.270 nan 0.000 0.433 170 V N 1.591 121.514 119.914 0.015 0.000 2.287 170 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 170 V C 2.449 178.621 176.094 0.129 0.000 1.053 170 V CA 1.719 64.056 62.300 0.062 0.000 1.027 170 V CB -0.452 31.383 31.823 0.020 0.000 0.646 170 V HN 0.322 nan 8.190 nan 0.000 0.447 171 L N 0.234 121.451 121.223 -0.011 0.000 2.191 171 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 171 L C 2.671 179.590 176.870 0.081 0.000 1.103 171 L CA 1.638 56.459 54.840 -0.033 0.000 0.769 171 L CB -0.604 41.349 42.059 -0.175 0.000 0.908 171 L HN 0.452 nan 8.230 nan 0.000 0.438 172 S N 0.052 115.785 115.700 0.056 0.000 2.402 172 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 172 S C 1.746 176.380 174.600 0.056 0.000 1.021 172 S CA 1.265 59.493 58.200 0.048 0.000 0.974 172 S CB -0.064 63.151 63.200 0.025 0.000 0.800 172 S HN 0.490 nan 8.310 nan 0.000 0.484 173 E N -0.441 119.796 120.200 0.061 0.000 2.208 173 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 173 E C 1.037 177.598 176.600 -0.065 0.000 0.988 173 E CA 0.911 57.302 56.400 -0.015 0.000 0.828 173 E CB -0.155 29.510 29.700 -0.058 0.000 0.763 173 E HN 0.628 nan 8.360 nan 0.000 0.478 174 F N 0.794 120.733 119.950 -0.018 0.000 2.797 174 F HA 0.035 4.562 4.527 -0.000 0.000 0.302 174 F C 0.409 176.211 175.800 0.004 0.000 1.130 174 F CA 0.245 58.244 58.000 -0.003 0.000 1.387 174 F CB 0.208 39.203 39.000 -0.008 0.000 1.107 174 F HN -0.146 nan 8.300 nan 0.000 0.577 175 D N 1.453 121.940 120.400 0.145 0.000 2.697 175 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 175 D C -0.965 175.401 176.300 0.109 0.000 1.167 175 D CA 0.475 54.533 54.000 0.097 0.000 0.656 175 D CB -1.020 39.819 40.800 0.065 0.000 1.025 175 D HN 0.112 nan 8.370 nan 0.000 0.419 176 L N 1.064 122.352 121.223 0.109 0.000 2.438 176 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 176 L C -2.304 174.596 176.870 0.051 0.000 0.972 176 L CA -1.723 53.168 54.840 0.085 0.000 0.831 176 L CB 1.886 43.995 42.059 0.084 0.000 1.273 176 L HN -0.155 nan 8.230 nan 0.000 0.405 177 P HA 0.226 nan 4.420 nan 0.000 0.275 177 P C 0.116 177.463 177.300 0.078 0.000 1.228 177 P CA -0.288 62.846 63.100 0.057 0.000 0.786 177 P CB 0.943 32.682 31.700 0.065 0.000 0.927 178 A N 2.319 125.176 122.820 0.063 0.000 2.024 178 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 178 A C 1.762 179.460 177.584 0.189 0.000 1.164 178 A CA 1.611 53.713 52.037 0.108 0.000 0.643 178 A CB -1.052 17.976 19.000 0.046 0.000 0.806 178 A HN 0.551 nan 8.150 nan 0.000 0.451 179 E N -0.161 120.136 120.200 0.161 0.000 2.333 179 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 179 E C 1.413 178.270 176.600 0.428 0.000 1.007 179 E CA 0.715 57.282 56.400 0.277 0.000 0.845 179 E CB -0.028 29.785 29.700 0.188 0.000 0.766 179 E HN 0.559 nan 8.360 nan 0.000 0.507 180 R N -0.217 120.450 120.500 0.278 0.000 2.552 180 R HA 0.215 4.555 4.340 -0.000 0.000 0.314 180 R C -0.473 175.960 176.300 0.222 0.000 1.041 180 R CA -0.175 56.045 56.100 0.200 0.000 1.076 180 R CB 0.223 30.607 30.300 0.141 0.000 1.290 180 R HN 0.031 nan 8.270 nan 0.000 0.563 181 F N 0.534 120.539 119.950 0.092 0.000 2.540 181 F HA 0.490 5.017 4.527 -0.000 0.000 0.317 181 F C -0.646 175.178 175.800 0.040 0.000 1.104 181 F CA -1.182 56.818 58.000 0.000 0.000 0.913 181 F CB 1.463 40.446 39.000 -0.029 0.000 1.170 181 F HN -0.332 nan 8.300 nan 0.000 0.450 185 G N 3.515 112.165 108.800 -0.249 0.000 2.608 185 G HA2 0.261 4.220 3.960 -0.000 0.000 0.291 185 G HA3 0.261 4.220 3.960 -0.000 0.000 0.291 185 G C -0.336 174.597 174.900 0.055 0.000 1.425 185 G CA -0.511 44.533 45.100 -0.093 0.000 0.787 185 G HN 0.691 nan 8.290 nan 0.000 0.484 186 N N -1.181 117.563 118.700 0.075 0.000 2.280 186 N HA 0.049 4.789 4.740 -0.000 0.000 0.192 186 N C 0.146 175.817 175.510 0.267 0.000 1.109 186 N CA 0.259 53.397 53.050 0.147 0.000 0.855 186 N CB 1.107 39.650 38.487 0.093 0.000 0.974 186 N HN 0.344 nan 8.380 nan 0.000 0.482 187 S N 0.605 116.412 115.700 0.179 0.000 2.596 187 S HA 0.399 4.869 4.470 -0.000 0.000 0.318 187 S C 0.990 175.542 174.600 -0.079 0.000 1.097 187 S CA -0.769 57.485 58.200 0.090 0.000 1.080 187 S CB 0.896 64.117 63.200 0.035 0.000 0.991 187 S HN 0.180 nan 8.310 nan 0.000 0.471 188 L N 3.554 124.578 121.223 -0.332 0.000 2.083 188 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 188 L C 2.713 179.419 176.870 -0.273 0.000 1.083 188 L CA 1.097 55.589 54.840 -0.580 0.000 0.752 188 L CB -0.318 41.064 42.059 -1.129 0.000 0.899 188 L HN 0.617 nan 8.230 nan 0.000 0.433 189 R N -0.213 120.222 120.500 -0.108 0.000 2.066 189 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 189 R C 2.166 178.460 176.300 -0.010 0.000 1.131 189 R CA 2.104 58.202 56.100 -0.003 0.000 0.955 189 R CB -0.293 30.026 30.300 0.032 0.000 0.851 189 R HN 0.118 nan 8.270 nan 0.000 0.432 190 S N -0.192 115.507 115.700 -0.002 0.000 2.499 190 S HA 0.111 4.580 4.470 -0.000 0.000 0.225 190 S C 0.779 175.445 174.600 0.110 0.000 1.050 190 S CA 0.474 58.707 58.200 0.055 0.000 0.928 190 S CB 0.281 63.502 63.200 0.035 0.000 0.803 190 S HN 0.364 nan 8.310 nan 0.000 0.506 191 D N 0.916 121.334 120.400 0.029 0.000 2.259 191 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 191 D C 1.870 178.082 176.300 -0.148 0.000 0.961 191 D CA 0.761 54.771 54.000 0.016 0.000 0.878 191 D CB -0.043 40.752 40.800 -0.007 0.000 1.009 191 D HN 0.185 nan 8.370 nan 0.000 0.490 192 V N 1.108 120.914 119.914 -0.180 0.000 2.436 192 V HA -0.077 4.043 4.120 -0.000 0.000 0.240 192 V C 2.458 178.412 176.094 -0.235 0.000 1.040 192 V CA 1.011 63.168 62.300 -0.238 0.000 1.052 192 V CB -0.202 31.463 31.823 -0.264 0.000 0.707 192 V HN 0.089 nan 8.190 nan 0.000 0.469 193 E N 0.791 120.878 120.200 -0.188 0.000 2.058 193 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 193 E C -0.403 176.116 176.600 -0.136 0.000 0.997 193 E CA 1.957 58.274 56.400 -0.139 0.000 0.801 193 E CB -0.765 28.890 29.700 -0.075 0.000 0.746 193 E HN 0.463 nan 8.360 nan 0.000 0.450 194 P HA -0.111 nan 4.420 nan 0.000 0.218 194 P C 1.439 178.605 177.300 -0.223 0.000 1.149 194 P CA 0.887 63.926 63.100 -0.101 0.000 0.817 194 P CB 0.090 31.823 31.700 0.055 0.000 0.785 195 V N -0.457 119.203 119.914 -0.423 0.000 2.358 195 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 195 V C 2.420 178.384 176.094 -0.217 0.000 1.047 195 V CA 1.502 63.580 62.300 -0.371 0.000 1.035 195 V CB -1.230 30.334 31.823 -0.432 0.000 0.658 195 V HN 0.057 nan 8.190 nan 0.000 0.452 196 L N 0.339 121.428 121.223 -0.223 0.000 2.079 196 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 196 L C 2.727 179.495 176.870 -0.170 0.000 1.081 196 L CA 1.627 56.338 54.840 -0.214 0.000 0.752 196 L CB -0.833 41.106 42.059 -0.199 0.000 0.896 196 L HN 0.372 nan 8.230 nan 0.000 0.433 197 A N 0.738 123.478 122.820 -0.133 0.000 1.978 197 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 197 A C 2.015 179.551 177.584 -0.079 0.000 1.170 197 A CA 1.795 53.776 52.037 -0.092 0.000 0.636 197 A CB -0.760 18.203 19.000 -0.062 0.000 0.810 197 A HN 0.632 nan 8.150 nan 0.000 0.448 198 I N -5.250 115.272 120.570 -0.079 0.000 3.875 198 I HA 0.520 4.690 4.170 -0.000 0.000 0.329 198 I C 1.028 177.103 176.117 -0.069 0.000 1.295 198 I CA 0.547 61.815 61.300 -0.054 0.000 1.129 198 I CB -0.038 37.950 38.000 -0.020 0.000 1.008 198 I HN 0.323 nan 8.210 nan 0.000 0.413 199 G N 0.948 109.674 108.800 -0.123 0.000 2.144 199 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 199 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 199 G C 0.433 175.187 174.900 -0.244 0.000 0.988 199 G CA -0.294 44.702 45.100 -0.172 0.000 0.659 199 G HN 0.800 nan 8.290 nan 0.000 0.522 200 G N -1.238 107.438 108.800 -0.206 0.000 2.525 200 G HA2 0.579 4.539 3.960 -0.000 0.000 0.287 200 G HA3 0.579 4.539 3.960 -0.000 0.000 0.287 200 G C -0.343 174.287 174.900 -0.451 0.000 1.350 200 G CA -0.703 44.296 45.100 -0.169 0.000 1.039 200 G HN 0.365 nan 8.290 nan 0.000 0.513 201 W N -2.060 119.129 121.300 -0.185 0.000 2.781 201 W HA 0.649 5.309 4.660 -0.000 0.000 0.345 201 W C 0.242 176.573 176.519 -0.313 0.000 1.085 201 W CA -0.541 56.673 57.345 -0.219 0.000 1.198 201 W CB 2.240 31.571 29.460 -0.215 0.000 1.423 201 W HN 0.747 nan 8.180 nan 0.000 0.532 202 G N 1.150 109.923 108.800 -0.044 0.000 2.571 202 G HA2 0.800 4.760 3.960 -0.000 0.000 0.304 202 G HA3 0.800 4.760 3.960 -0.000 0.000 0.304 202 G C -1.930 172.890 174.900 -0.132 0.000 1.314 202 G CA -0.897 44.104 45.100 -0.165 0.000 0.975 202 G HN 0.423 nan 8.290 nan 0.000 0.485 203 I N 1.089 121.538 120.570 -0.203 0.000 2.436 203 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 203 I C -1.396 174.684 176.117 -0.061 0.000 1.010 203 I CA -0.940 60.272 61.300 -0.147 0.000 1.098 203 I CB 2.207 40.041 38.000 -0.277 0.000 1.266 203 I HN 0.486 nan 8.210 nan 0.000 0.434 204 Y N 5.497 125.730 120.300 -0.111 0.000 2.328 204 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 204 Y C -0.665 175.250 175.900 0.026 0.000 0.966 204 Y CA -0.957 57.099 58.100 -0.073 0.000 1.136 204 Y CB 1.646 40.056 38.460 -0.083 0.000 1.170 204 Y HN 0.434 nan 8.280 nan 0.000 0.470 205 T N 9.486 123.945 114.554 -0.158 0.000 3.064 205 T HA 0.301 4.651 4.350 -0.000 0.000 0.367 205 T C -2.895 171.662 174.700 -0.239 0.000 1.202 205 T CA -1.285 60.735 62.100 -0.133 0.000 1.133 205 T CB 0.826 69.879 68.868 0.309 0.000 1.074 205 T HN 0.418 nan 8.240 nan 0.000 0.519 206 P HA 0.287 nan 4.420 nan 0.000 0.274 206 P C -1.071 176.212 177.300 -0.029 0.000 1.231 206 P CA -0.376 62.535 63.100 -0.315 0.000 0.790 206 P CB 1.108 32.538 31.700 -0.450 0.000 0.951 216 D N 0.638 121.015 120.400 -0.038 0.000 2.515 216 D HA 0.290 4.930 4.640 -0.000 0.000 0.232 216 D C 0.084 176.318 176.300 -0.110 0.000 1.157 216 D CA 0.908 54.837 54.000 -0.117 0.000 0.871 216 D CB 0.033 40.752 40.800 -0.134 0.000 1.200 216 D HN 0.454 nan 8.370 nan 0.000 0.466 217 H N -2.969 116.067 119.070 -0.056 0.000 2.737 217 H HA 0.706 5.262 4.556 -0.000 0.000 0.358 217 H C 0.891 176.177 175.328 -0.070 0.000 1.187 217 H CA -0.632 55.372 56.048 -0.073 0.000 1.221 217 H CB 1.944 31.641 29.762 -0.108 0.000 1.799 217 H HN 0.441 nan 8.280 nan 0.000 0.568 218 G N 0.277 109.113 108.800 0.060 0.000 3.605 218 G HA2 0.282 4.242 3.960 -0.000 0.000 0.277 218 G HA3 0.282 4.242 3.960 -0.000 0.000 0.277 218 G C -0.607 174.339 174.900 0.076 0.000 1.093 218 G CA -0.249 44.858 45.100 0.012 0.000 0.821 218 G HN 0.431 nan 8.290 nan 0.000 0.532 219 V N 1.732 121.807 119.914 0.267 0.000 2.488 219 V HA 0.525 4.645 4.120 -0.000 0.000 0.277 219 V C 0.941 177.076 176.094 0.069 0.000 1.046 219 V CA -0.869 61.480 62.300 0.081 0.000 0.986 219 V CB 0.743 32.509 31.823 -0.095 0.000 0.989 219 V HN 0.410 nan 8.190 nan 0.000 0.475 220 A N 4.319 127.139 122.820 0.000 0.000 2.462 220 A HA 0.553 4.873 4.320 -0.000 0.000 0.243 220 A C 1.574 179.158 177.584 0.001 0.000 1.076 220 A CA 0.308 52.342 52.037 -0.005 0.000 0.773 220 A CB 0.383 19.367 19.000 -0.026 0.000 1.010 220 A HN 1.323 nan 8.150 nan 0.000 0.493 221 A N 1.594 124.419 122.820 0.008 0.000 2.024 221 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 221 A C 1.218 178.804 177.584 0.004 0.000 1.164 221 A CA 1.899 53.944 52.037 0.013 0.000 0.643 221 A CB -0.357 18.650 19.000 0.012 0.000 0.806 221 A HN 0.877 nan 8.150 nan 0.000 0.451 222 D N -0.744 119.653 120.400 -0.005 0.000 2.463 222 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 222 D C 0.148 176.439 176.300 -0.016 0.000 1.174 222 D CA -0.304 53.693 54.000 -0.006 0.000 0.829 222 D CB -0.463 40.333 40.800 -0.007 0.000 0.993 222 D HN 0.237 nan 8.370 nan 0.000 0.497 223 E N 2.795 122.979 120.200 -0.026 0.000 2.614 223 E HA -0.031 4.319 4.350 -0.000 0.000 0.245 223 E C -1.273 175.309 176.600 -0.029 0.000 1.039 223 E CA -0.955 55.418 56.400 -0.045 0.000 0.948 223 E CB 0.934 30.594 29.700 -0.067 0.000 0.937 223 E HN 0.083 nan 8.360 nan 0.000 0.498 224 P HA -0.062 nan 4.420 nan 0.000 0.229 224 P C 0.051 177.383 177.300 0.053 0.000 1.160 224 P CA 0.716 63.822 63.100 0.010 0.000 0.777 224 P CB 0.367 32.071 31.700 0.008 0.000 0.814 225 R N -0.338 120.149 120.500 -0.022 0.000 2.568 225 R HA 0.297 4.637 4.340 -0.000 0.000 0.288 225 R C -0.010 176.354 176.300 0.107 0.000 1.077 225 R CA -0.328 55.789 56.100 0.028 0.000 1.102 225 R CB -0.127 29.890 30.300 -0.471 0.000 1.278 225 R HN 0.141 nan 8.270 nan 0.000 0.560 226 L N 0.137 121.396 121.223 0.061 0.000 2.401 226 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 226 L C -1.236 175.659 176.870 0.041 0.000 0.991 226 L CA -0.811 54.041 54.840 0.020 0.000 0.818 226 L CB 1.605 43.644 42.059 -0.033 0.000 1.321 226 L HN -0.108 nan 8.230 nan 0.000 0.413 227 R N 2.935 123.455 120.500 0.032 0.000 2.599 227 R HA 0.406 4.746 4.340 -0.000 0.000 0.295 227 R C -1.035 175.311 176.300 0.078 0.000 0.963 227 R CA -0.664 55.462 56.100 0.044 0.000 0.883 227 R CB 1.802 32.119 30.300 0.028 0.000 1.171 227 R HN 0.750 nan 8.270 nan 0.000 0.450 228 E N 2.156 122.414 120.200 0.098 0.000 2.167 228 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 228 E C -1.015 175.619 176.600 0.057 0.000 1.016 228 E CA -0.503 55.964 56.400 0.112 0.000 0.817 228 E CB 1.078 30.861 29.700 0.139 0.000 1.080 228 E HN 0.189 nan 8.360 nan 0.000 0.397 229 V N 7.921 127.870 119.914 0.058 0.000 2.444 229 V HA 0.239 4.359 4.120 -0.000 0.000 0.294 229 V C -1.565 174.553 176.094 0.040 0.000 1.022 229 V CA -1.349 61.002 62.300 0.084 0.000 0.850 229 V CB 1.533 33.484 31.823 0.213 0.000 0.992 229 V HN 0.759 nan 8.190 nan 0.000 0.426 230 P HA -0.044 nan 4.420 nan 0.000 0.221 230 P C 0.019 177.285 177.300 -0.057 0.000 1.150 230 P CA 1.191 64.263 63.100 -0.047 0.000 0.800 230 P CB 0.457 32.129 31.700 -0.047 0.000 0.787 231 D N -2.905 117.441 120.400 -0.091 0.000 2.599 231 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 231 D C -2.711 173.316 176.300 -0.455 0.000 1.232 231 D CA -1.859 52.027 54.000 -0.190 0.000 0.819 231 D CB 1.555 42.259 40.800 -0.160 0.000 1.401 231 D HN -0.303 nan 8.370 nan 0.000 0.429 232 P HA -0.123 nan 4.420 nan 0.000 0.219 232 P C 1.567 178.360 177.300 -0.846 0.000 1.146 232 P CA 1.589 63.724 63.100 -1.609 0.000 0.808 232 P CB 0.012 30.821 31.700 -1.486 0.000 0.779 233 S N -1.250 114.195 115.700 -0.426 0.000 2.465 233 S HA -0.078 4.392 4.470 -0.000 0.000 0.241 233 S C 2.094 176.612 174.600 -0.138 0.000 1.000 233 S CA 1.300 59.370 58.200 -0.216 0.000 0.964 233 S CB -1.661 61.456 63.200 -0.139 0.000 0.763 233 S HN 0.242 nan 8.310 nan 0.000 0.512 234 G N -0.386 108.321 108.800 -0.156 0.000 2.880 234 G HA2 0.101 4.061 3.960 -0.000 0.000 0.209 234 G HA3 0.101 4.061 3.960 -0.000 0.000 0.209 234 G C 0.899 175.870 174.900 0.118 0.000 1.157 234 G CA -0.061 45.029 45.100 -0.016 0.000 0.779 234 G HN 0.457 nan 8.290 nan 0.000 0.539 235 W N 1.675 122.977 121.300 0.003 0.000 2.355 235 W HA 0.063 4.723 4.660 -0.000 0.000 0.309 235 W C -0.407 176.099 176.519 -0.021 0.000 1.206 235 W CA 0.997 58.337 57.345 -0.009 0.000 1.284 235 W CB -1.886 27.601 29.460 0.045 0.000 1.145 235 W HN 0.239 nan 8.180 nan 0.000 0.502 236 P HA -0.136 nan 4.420 nan 0.000 0.215 236 P C 1.783 179.134 177.300 0.085 0.000 1.153 236 P CA 3.152 66.342 63.100 0.150 0.000 0.853 236 P CB -0.295 31.486 31.700 0.134 0.000 0.788 237 A N -0.082 122.780 122.820 0.069 0.000 1.933 237 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 237 A C 2.309 179.902 177.584 0.015 0.000 1.175 237 A CA 2.109 54.169 52.037 0.038 0.000 0.628 237 A CB -1.604 17.414 19.000 0.029 0.000 0.814 237 A HN 0.200 nan 8.150 nan 0.000 0.444 238 A N -0.630 122.206 122.820 0.027 0.000 1.930 238 A HA 0.060 4.379 4.320 -0.000 0.000 0.217 238 A C 2.200 179.726 177.584 -0.096 0.000 1.175 238 A CA 1.589 53.620 52.037 -0.011 0.000 0.627 238 A CB -0.840 18.180 19.000 0.034 0.000 0.815 238 A HN 0.366 nan 8.150 nan 0.000 0.443 239 V N 0.178 120.014 119.914 -0.131 0.000 2.343 239 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 239 V C 2.643 178.583 176.094 -0.256 0.000 1.051 239 V CA 2.274 64.396 62.300 -0.298 0.000 1.036 239 V CB -0.817 30.750 31.823 -0.427 0.000 0.654 239 V HN 0.519 nan 8.190 nan 0.000 0.451 240 R N -0.096 120.348 120.500 -0.092 0.000 2.092 240 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 240 R C 2.459 178.720 176.300 -0.065 0.000 1.119 240 R CA 1.311 57.405 56.100 -0.011 0.000 0.970 240 R CB -0.557 29.776 30.300 0.055 0.000 0.864 240 R HN 0.538 nan 8.270 nan 0.000 0.440 241 A N 1.430 124.205 122.820 -0.075 0.000 1.883 241 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 241 A C 2.171 179.663 177.584 -0.153 0.000 1.186 241 A CA 1.215 53.203 52.037 -0.082 0.000 0.624 241 A CB -0.570 18.400 19.000 -0.049 0.000 0.822 241 A HN 0.177 nan 8.150 nan 0.000 0.444 242 L N -0.679 120.406 121.223 -0.230 0.000 2.141 242 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 242 L C 2.379 178.876 176.870 -0.622 0.000 1.094 242 L CA 1.430 56.013 54.840 -0.428 0.000 0.763 242 L CB -0.516 41.292 42.059 -0.418 0.000 0.908 242 L HN 0.396 nan 8.230 nan 0.000 0.437 243 D N 0.314 120.468 120.400 -0.409 0.000 2.097 243 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 243 D C 2.169 178.338 176.300 -0.218 0.000 0.984 243 D CA 1.444 55.261 54.000 -0.305 0.000 0.826 243 D CB 0.220 40.973 40.800 -0.078 0.000 0.973 243 D HN 0.217 nan 8.370 nan 0.000 0.460 244 A N 0.492 123.222 122.820 -0.150 0.000 1.902 244 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 244 A C 2.222 179.739 177.584 -0.111 0.000 1.181 244 A CA 1.940 53.918 52.037 -0.097 0.000 0.623 244 A CB -0.844 18.119 19.000 -0.061 0.000 0.818 244 A HN 0.397 nan 8.150 nan 0.000 0.443 245 Q N -0.651 119.054 119.800 -0.159 0.000 2.096 245 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 245 Q C 2.198 178.151 176.000 -0.078 0.000 0.982 245 Q CA 1.632 57.376 55.803 -0.098 0.000 0.850 245 Q CB -0.333 28.363 28.738 -0.069 0.000 0.901 245 Q HN 0.630 nan 8.270 nan 0.000 0.422 246 A N 0.207 122.829 122.820 -0.329 0.000 1.933 246 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 246 A C 2.228 179.806 177.584 -0.009 0.000 1.175 246 A CA 1.519 53.463 52.037 -0.154 0.000 0.628 246 A CB -1.179 17.543 19.000 -0.464 0.000 0.814 246 A HN 0.594 nan 8.150 nan 0.000 0.444 247 G N -0.398 108.365 108.800 -0.061 0.000 2.418 247 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 247 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 247 G C 1.794 176.700 174.900 0.010 0.000 1.158 247 G CA 0.922 46.012 45.100 -0.016 0.000 0.771 247 G HN 0.579 nan 8.290 nan 0.000 0.545 248 R N 0.356 120.863 120.500 0.011 0.000 2.062 248 R HA 0.152 4.492 4.340 -0.000 0.000 0.229 248 R C 2.240 178.570 176.300 0.050 0.000 1.128 248 R CA 1.096 57.212 56.100 0.026 0.000 0.960 248 R CB -0.783 29.532 30.300 0.024 0.000 0.855 248 R HN 0.528 nan 8.270 nan 0.000 0.432 249 Q N 0.000 119.851 119.800 0.085 0.000 2.315 249 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 249 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 249 Q CB 0.000 28.858 28.738 0.200 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481