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 1eon_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNXKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.436 174.600 -0.273 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 L N 1.511 122.371 121.223 -0.606 0.000 2.012 3 L HA 0.159 4.515 4.340 0.026 0.000 0.210 3 L C 2.647 179.357 176.870 -0.268 0.000 1.073 3 L CA 2.370 56.764 54.840 -0.742 0.000 0.748 3 L CB -0.847 40.903 42.059 -0.514 0.000 0.891 3 L HN 0.874 nan 8.230 nan 0.000 0.431 4 R N -0.444 119.945 120.500 -0.185 0.000 2.080 4 R HA -0.183 4.172 4.340 0.026 0.000 0.236 4 R C 2.469 178.577 176.300 -0.321 0.000 1.137 4 R CA 2.068 57.928 56.100 -0.400 0.000 0.943 4 R CB -0.461 29.500 30.300 -0.565 0.000 0.846 4 R HN 0.714 nan 8.270 nan 0.000 0.431 5 S N 0.294 115.868 115.700 -0.210 0.000 2.368 5 S HA -0.139 4.347 4.470 0.026 0.000 0.225 5 S C 1.511 176.046 174.600 -0.109 0.000 1.030 5 S CA 1.462 59.573 58.200 -0.148 0.000 0.999 5 S CB -0.317 62.835 63.200 -0.080 0.000 0.844 5 S HN 0.324 nan 8.310 nan 0.000 0.459 6 D N 1.305 121.665 120.400 -0.066 0.000 2.144 6 D HA 0.015 4.670 4.640 0.026 0.000 0.200 6 D C 1.870 178.137 176.300 -0.055 0.000 0.978 6 D CA 0.731 54.728 54.000 -0.005 0.000 0.833 6 D CB -0.483 40.397 40.800 0.134 0.000 0.961 6 D HN 0.342 nan 8.370 nan 0.000 0.470 7 L N 0.599 121.757 121.223 -0.107 0.000 2.017 7 L HA -0.086 4.270 4.340 0.026 0.000 0.208 7 L C 2.045 178.799 176.870 -0.193 0.000 1.073 7 L CA 1.255 56.019 54.840 -0.126 0.000 0.745 7 L CB -0.603 41.389 42.059 -0.112 0.000 0.894 7 L HN -0.034 nan 8.230 nan 0.000 0.432 8 I N -0.316 120.087 120.570 -0.278 0.000 2.546 8 I HA -0.190 3.995 4.170 0.026 0.000 0.255 8 I C 1.978 177.840 176.117 -0.424 0.000 1.163 8 I CA 1.189 62.225 61.300 -0.440 0.000 1.457 8 I CB -0.646 37.048 38.000 -0.510 0.000 1.092 8 I HN 0.326 nan 8.210 nan 0.000 0.434 9 N N 1.261 119.847 118.700 -0.188 0.000 2.142 9 N HA -0.066 4.689 4.740 0.026 0.000 0.186 9 N C 1.931 177.439 175.510 -0.004 0.000 1.023 9 N CA 1.619 54.649 53.050 -0.034 0.000 0.852 9 N CB -0.583 37.906 38.487 0.003 0.000 0.998 9 N HN 0.498 nan 8.380 nan 0.000 0.424 10 A N 0.925 123.720 122.820 -0.042 0.000 1.898 10 A HA -0.028 4.307 4.320 0.026 0.000 0.216 10 A C 2.346 179.923 177.584 -0.010 0.000 1.181 10 A CA 0.896 52.923 52.037 -0.017 0.000 0.620 10 A CB -0.726 18.253 19.000 -0.035 0.000 0.819 10 A HN 0.210 nan 8.150 nan 0.000 0.442 11 L N -1.899 119.279 121.223 -0.076 0.000 2.046 11 L HA -0.191 4.165 4.340 0.026 0.000 0.208 11 L C 2.599 179.524 176.870 0.092 0.000 1.077 11 L CA 1.192 56.009 54.840 -0.039 0.000 0.747 11 L CB -0.625 41.331 42.059 -0.172 0.000 0.896 11 L HN 0.393 nan 8.230 nan 0.000 0.432 12 Y N 0.542 120.852 120.300 0.017 0.000 2.114 12 Y HA -0.263 4.302 4.550 0.025 0.000 0.284 12 Y C 2.567 178.498 175.900 0.051 0.000 1.143 12 Y CA 0.914 59.031 58.100 0.027 0.000 1.135 12 Y CB -0.805 37.662 38.460 0.012 0.000 0.980 12 Y HN 0.243 nan 8.280 nan 0.000 0.499 13 D N -0.274 120.254 120.400 0.214 0.000 2.123 13 D HA -0.173 4.482 4.640 0.026 0.000 0.196 13 D C 2.114 178.501 176.300 0.144 0.000 0.992 13 D CA 1.495 55.574 54.000 0.132 0.000 0.833 13 D CB -0.266 40.588 40.800 0.089 0.000 0.954 13 D HN 0.313 nan 8.370 nan 0.000 0.455 14 E N 0.639 120.953 120.200 0.189 0.000 2.110 14 E HA -0.159 4.206 4.350 0.026 0.000 0.193 14 E C 1.693 178.595 176.600 0.503 0.000 0.988 14 E CA 0.942 57.520 56.400 0.298 0.000 0.804 14 E CB -0.200 29.557 29.700 0.096 0.000 0.745 14 E HN 0.095 nan 8.360 nan 0.000 0.458 15 N N -0.562 118.396 118.700 0.430 0.000 2.188 15 N HA -0.141 4.614 4.740 0.026 0.000 0.184 15 N C 1.608 177.233 175.510 0.191 0.000 1.018 15 N CA 1.128 54.391 53.050 0.356 0.000 0.858 15 N CB 0.055 38.695 38.487 0.256 0.000 0.989 15 N HN 0.101 nan 8.380 nan 0.000 0.426 16 Q N -0.155 119.727 119.800 0.136 0.000 2.123 16 Q HA -0.033 4.322 4.340 0.026 0.000 0.199 16 Q C 1.839 177.835 176.000 -0.006 0.000 0.966 16 Q CA 0.977 56.808 55.803 0.047 0.000 0.845 16 Q CB 0.010 28.761 28.738 0.021 0.000 0.907 16 Q HN 0.299 nan 8.270 nan 0.000 0.439 17 K N -0.713 119.648 120.400 -0.065 0.000 2.305 17 K HA 0.046 4.381 4.320 0.026 0.000 0.199 17 K C 0.181 176.488 176.600 -0.488 0.000 1.047 17 K CA 0.516 56.587 56.287 -0.360 0.000 0.976 17 K CB 0.043 32.158 32.500 -0.642 0.000 0.765 17 K HN 0.257 nan 8.250 nan 0.000 0.474 18 Y N -0.149 120.278 120.300 0.211 0.000 2.512 18 Y HA 0.507 5.073 4.550 0.026 0.000 0.348 18 Y C -0.647 175.357 175.900 0.172 0.000 0.990 18 Y CA -1.921 56.315 58.100 0.226 0.000 1.033 18 Y CB 1.650 40.316 38.460 0.343 0.000 1.259 18 Y HN -0.108 nan 8.280 nan 0.000 0.461 19 D N 2.263 122.850 120.400 0.312 0.000 2.462 19 D HA 0.297 4.953 4.640 0.026 0.000 0.245 19 D C -0.710 175.716 176.300 0.210 0.000 1.122 19 D CA -0.311 53.837 54.000 0.246 0.000 0.864 19 D CB 1.763 42.693 40.800 0.217 0.000 1.098 19 D HN 0.425 nan 8.370 nan 0.000 0.541 20 V N 0.660 120.672 119.914 0.163 0.000 2.599 20 V HA 0.139 4.274 4.120 0.026 0.000 0.300 20 V C 1.236 177.391 176.094 0.102 0.000 1.034 20 V CA -0.352 62.018 62.300 0.117 0.000 1.115 20 V CB 0.494 32.341 31.823 0.040 0.000 0.934 20 V HN 0.777 nan 8.190 nan 0.000 0.485 21 C N 1.600 120.916 119.300 0.027 0.000 3.911 21 C HA 0.831 5.306 4.460 0.026 0.000 0.318 21 C C 0.786 175.740 174.990 -0.060 0.000 1.643 21 C CA 0.108 59.094 59.018 -0.052 0.000 1.845 21 C CB -0.689 26.995 27.740 -0.094 0.000 2.981 21 C HN 1.685 nan 8.230 nan 0.000 0.656 22 G N 0.540 109.332 108.800 -0.013 0.000 2.451 22 G HA2 0.532 4.508 3.960 0.026 0.000 0.292 22 G HA3 0.532 4.508 3.960 0.026 0.000 0.292 22 G C -1.905 173.026 174.900 0.051 0.000 1.427 22 G CA -0.686 44.423 45.100 0.015 0.000 0.792 22 G HN 0.256 nan 8.290 nan 0.000 0.498 23 I N 0.944 121.575 120.570 0.103 0.000 2.336 23 I HA 0.487 4.672 4.170 0.026 0.000 0.292 23 I C -0.114 176.112 176.117 0.180 0.000 0.991 23 I CA -0.650 60.717 61.300 0.111 0.000 1.227 23 I CB 1.740 39.795 38.000 0.091 0.000 1.366 23 I HN 0.423 nan 8.210 nan 0.000 0.466 24 I N 5.746 126.390 120.570 0.125 0.000 2.460 24 I HA 0.389 4.574 4.170 0.026 0.000 0.298 24 I C 0.320 176.512 176.117 0.125 0.000 0.989 24 I CA -0.081 61.299 61.300 0.134 0.000 1.173 24 I CB 1.427 39.475 38.000 0.079 0.000 1.338 24 I HN 0.710 nan 8.210 nan 0.000 0.456 25 S N 5.266 121.062 115.700 0.159 0.000 2.687 25 S HA 0.526 5.011 4.470 0.026 0.000 0.283 25 S C 0.976 175.622 174.600 0.077 0.000 1.170 25 S CA -0.212 58.062 58.200 0.122 0.000 1.008 25 S CB 1.681 64.992 63.200 0.186 0.000 1.026 25 S HN 0.787 nan 8.310 nan 0.000 0.541 26 A N 0.158 123.010 122.820 0.054 0.000 2.070 26 A HA -0.018 4.317 4.320 0.026 0.000 0.220 26 A C 1.537 179.144 177.584 0.038 0.000 1.159 26 A CA 1.314 53.373 52.037 0.037 0.000 0.656 26 A CB -0.808 18.208 19.000 0.026 0.000 0.800 26 A HN 0.828 nan 8.150 nan 0.000 0.453 27 E N -1.502 118.727 120.200 0.048 0.000 2.489 27 E HA 0.327 4.693 4.350 0.026 0.000 0.193 27 E C 1.209 177.832 176.600 0.037 0.000 1.057 27 E CA 0.684 57.108 56.400 0.040 0.000 0.866 27 E CB -0.029 29.698 29.700 0.044 0.000 0.916 27 E HN 0.697 nan 8.360 nan 0.000 0.500 28 G N 1.063 109.890 108.800 0.046 0.000 2.175 28 G HA2 -0.349 3.627 3.960 0.026 0.000 0.244 28 G HA3 -0.349 3.627 3.960 0.026 0.000 0.244 28 G C 0.266 175.185 174.900 0.032 0.000 0.982 28 G CA 0.224 45.347 45.100 0.037 0.000 0.641 28 G HN 0.255 nan 8.290 nan 0.000 0.527 29 K N 0.503 120.926 120.400 0.039 0.000 2.205 29 K HA 0.666 5.001 4.320 0.026 0.000 0.279 29 K C 0.077 176.662 176.600 -0.025 0.000 1.027 29 K CA -0.676 55.590 56.287 -0.034 0.000 0.932 29 K CB 0.338 32.799 32.500 -0.065 0.000 1.032 29 K HN 0.229 nan 8.250 nan 0.000 0.466 30 I N 4.711 125.222 120.570 -0.098 0.000 2.378 30 I HA 0.228 4.414 4.170 0.026 0.000 0.291 30 I C -1.035 175.018 176.117 -0.107 0.000 0.992 30 I CA -1.004 60.300 61.300 0.006 0.000 1.154 30 I CB 1.040 39.080 38.000 0.067 0.000 1.315 30 I HN 0.505 nan 8.210 nan 0.000 0.448 31 Y N 6.968 127.323 120.300 0.092 0.000 2.328 31 Y HA 0.412 4.979 4.550 0.029 0.000 0.337 31 Y C -2.098 173.850 175.900 0.081 0.000 1.008 31 Y CA -2.828 55.327 58.100 0.091 0.000 1.129 31 Y CB 0.697 39.181 38.460 0.039 0.000 1.185 31 Y HN 0.358 nan 8.280 nan 0.000 0.476 32 P HA 0.115 nan 4.420 nan 0.000 0.272 32 P C -0.432 176.909 177.300 0.067 0.000 1.240 32 P CA -0.116 63.049 63.100 0.108 0.000 0.791 32 P CB 1.390 33.176 31.700 0.144 0.000 0.978 33 L N 0.240 121.462 121.223 -0.001 0.000 2.469 33 L HA 0.527 4.883 4.340 0.026 0.000 0.253 33 L C 1.486 178.329 176.870 -0.045 0.000 1.143 33 L CA -0.554 54.266 54.840 -0.033 0.000 0.804 33 L CB 0.126 42.141 42.059 -0.073 0.000 1.214 33 L HN 0.436 nan 8.230 nan 0.000 0.476 34 G N -1.383 107.376 108.800 -0.068 0.000 2.462 34 G HA2 0.466 4.442 3.960 0.026 0.000 0.319 34 G HA3 0.466 4.442 3.960 0.026 0.000 0.319 34 G C 0.238 175.080 174.900 -0.097 0.000 1.171 34 G CA 0.203 45.263 45.100 -0.067 0.000 0.920 34 G HN 0.785 nan 8.290 nan 0.000 0.499 35 S N -0.222 115.434 115.700 -0.072 0.000 2.572 35 S HA 0.262 4.747 4.470 0.026 0.000 0.228 35 S C 0.715 175.289 174.600 -0.043 0.000 0.963 35 S CA -0.195 57.967 58.200 -0.063 0.000 0.939 35 S CB -0.215 62.971 63.200 -0.024 0.000 0.804 35 S HN 0.707 nan 8.310 nan 0.000 0.480 36 D N -0.755 119.608 120.400 -0.063 0.000 2.326 36 D HA 0.237 4.893 4.640 0.026 0.000 0.251 36 D C 0.319 176.613 176.300 -0.011 0.000 1.023 36 D CA -0.323 53.668 54.000 -0.016 0.000 0.966 36 D CB 0.565 41.353 40.800 -0.021 0.000 1.156 36 D HN -0.110 nan 8.370 nan 0.000 0.494 37 T N -0.072 114.554 114.554 0.119 0.000 2.821 37 T HA -0.127 4.238 4.350 0.026 0.000 0.267 37 T C 2.099 176.824 174.700 0.042 0.000 1.046 37 T CA 2.550 64.751 62.100 0.170 0.000 1.139 37 T CB -0.407 68.642 68.868 0.302 0.000 0.871 37 T HN 0.665 nan 8.240 nan 0.000 0.454 38 K N 1.051 121.466 120.400 0.026 0.000 2.113 38 K HA -0.070 4.265 4.320 0.026 0.000 0.208 38 K C 2.432 179.000 176.600 -0.054 0.000 1.047 38 K CA 1.640 57.927 56.287 0.001 0.000 0.928 38 K CB -1.364 31.138 32.500 0.003 0.000 0.716 38 K HN 0.342 nan 8.250 nan 0.000 0.446 39 V N 0.892 120.747 119.914 -0.098 0.000 2.273 39 V HA -0.116 4.019 4.120 0.026 0.000 0.242 39 V C 2.533 178.464 176.094 -0.271 0.000 1.035 39 V CA 1.495 63.704 62.300 -0.152 0.000 1.013 39 V CB -0.318 31.417 31.823 -0.147 0.000 0.652 39 V HN 0.515 nan 8.190 nan 0.000 0.452 40 L N 0.966 121.944 121.223 -0.410 0.000 2.079 40 L HA -0.184 4.171 4.340 0.026 0.000 0.210 40 L C 2.774 179.184 176.870 -0.767 0.000 1.081 40 L CA 1.884 56.226 54.840 -0.829 0.000 0.752 40 L CB -0.837 40.563 42.059 -1.098 0.000 0.896 40 L HN 0.578 nan 8.230 nan 0.000 0.433 41 S N -1.523 114.019 115.700 -0.263 0.000 2.370 41 S HA -0.219 4.267 4.470 0.026 0.000 0.226 41 S C 1.967 176.539 174.600 -0.048 0.000 1.033 41 S CA 1.824 60.013 58.200 -0.018 0.000 1.011 41 S CB -0.824 62.430 63.200 0.091 0.000 0.852 41 S HN 0.333 nan 8.310 nan 0.000 0.457 42 T N 2.705 117.202 114.554 -0.096 0.000 2.708 42 T HA 0.031 4.396 4.350 0.026 0.000 0.266 42 T C 1.742 176.394 174.700 -0.080 0.000 1.037 42 T CA 1.486 63.549 62.100 -0.062 0.000 1.146 42 T CB -0.380 68.448 68.868 -0.067 0.000 0.865 42 T HN 0.287 nan 8.240 nan 0.000 0.435 43 I N 0.808 121.255 120.570 -0.206 0.000 2.179 43 I HA -0.065 4.120 4.170 0.026 0.000 0.242 43 I C 2.103 178.171 176.117 -0.082 0.000 1.088 43 I CA 1.204 62.391 61.300 -0.190 0.000 1.357 43 I CB -1.493 36.296 38.000 -0.352 0.000 1.051 43 I HN 0.189 nan 8.210 nan 0.000 0.409 44 F N 1.335 121.145 119.950 -0.234 0.000 2.161 44 F HA -0.192 4.355 4.527 0.033 0.000 0.300 44 F C 2.659 178.347 175.800 -0.186 0.000 1.089 44 F CA 1.294 59.015 58.000 -0.466 0.000 1.282 44 F CB -1.132 37.370 39.000 -0.830 0.000 1.010 44 F HN 0.274 nan 8.300 nan 0.000 0.485 45 E N 0.521 120.815 120.200 0.157 0.000 2.047 45 E HA -0.187 4.179 4.350 0.026 0.000 0.191 45 E C 2.286 179.039 176.600 0.255 0.000 0.987 45 E CA 1.054 57.599 56.400 0.241 0.000 0.799 45 E CB -0.252 29.568 29.700 0.201 0.000 0.752 45 E HN 0.362 nan 8.360 nan 0.000 0.449 46 L N 0.193 121.524 121.223 0.181 0.000 2.131 46 L HA -0.144 4.212 4.340 0.026 0.000 0.210 46 L C 2.443 179.420 176.870 0.178 0.000 1.092 46 L CA 0.807 55.745 54.840 0.163 0.000 0.759 46 L CB -0.390 41.731 42.059 0.102 0.000 0.903 46 L HN 0.231 nan 8.230 nan 0.000 0.435 47 F N 0.263 120.240 119.950 0.044 0.000 2.234 47 F HA -0.169 4.372 4.527 0.023 0.000 0.299 47 F C 2.451 178.282 175.800 0.052 0.000 1.087 47 F CA 1.451 59.474 58.000 0.038 0.000 1.340 47 F CB -0.016 39.012 39.000 0.047 0.000 1.031 47 F HN -0.071 nan 8.300 nan 0.000 0.500 48 S N 0.303 116.105 115.700 0.170 0.000 2.436 48 S HA -0.064 4.421 4.470 0.026 0.000 0.228 48 S C 2.032 176.563 174.600 -0.116 0.000 1.014 48 S CA 0.414 58.647 58.200 0.055 0.000 0.950 48 S CB -0.338 62.986 63.200 0.205 0.000 0.784 48 S HN 0.376 nan 8.310 nan 0.000 0.504 49 R N 1.755 122.234 120.500 -0.036 0.000 2.112 49 R HA -0.136 4.219 4.340 0.026 0.000 0.242 49 R C -1.106 175.109 176.300 -0.142 0.000 1.137 49 R CA 1.919 57.965 56.100 -0.091 0.000 0.944 49 R CB -1.397 29.010 30.300 0.178 0.000 0.857 49 R HN 0.284 nan 8.270 nan 0.000 0.435 50 P HA -0.121 nan 4.420 nan 0.000 0.215 50 P C 1.135 178.352 177.300 -0.138 0.000 1.153 50 P CA 1.210 64.240 63.100 -0.116 0.000 0.853 50 P CB -0.035 31.583 31.700 -0.137 0.000 0.788 51 I N -1.232 119.232 120.570 -0.177 0.000 2.179 51 I HA -0.201 3.984 4.170 0.026 0.000 0.242 51 I C 2.314 178.340 176.117 -0.151 0.000 1.088 51 I CA 1.434 62.642 61.300 -0.153 0.000 1.357 51 I CB -0.996 36.908 38.000 -0.161 0.000 1.051 51 I HN -0.124 nan 8.210 nan 0.000 0.409 52 I N 0.378 120.810 120.570 -0.230 0.000 2.179 52 I HA -0.321 3.864 4.170 0.026 0.000 0.242 52 I C 2.053 178.058 176.117 -0.187 0.000 1.088 52 I CA 1.690 62.823 61.300 -0.279 0.000 1.357 52 I CB -0.581 37.056 38.000 -0.605 0.000 1.051 52 I HN 0.283 nan 8.210 nan 0.000 0.409 53 N N 0.595 119.199 118.700 -0.160 0.000 2.188 53 N HA -0.193 4.562 4.740 0.026 0.000 0.184 53 N C 1.787 177.272 175.510 -0.041 0.000 1.018 53 N CA 1.005 54.012 53.050 -0.072 0.000 0.858 53 N CB -0.102 38.361 38.487 -0.039 0.000 0.989 53 N HN 0.253 nan 8.380 nan 0.000 0.426 54 K N 0.807 121.177 120.400 -0.051 0.000 1.978 54 K HA -0.119 4.216 4.320 0.026 0.000 0.214 54 K C 1.612 178.212 176.600 0.000 0.000 1.049 54 K CA 1.253 57.523 56.287 -0.029 0.000 0.939 54 K CB -0.092 32.384 32.500 -0.040 0.000 0.721 54 K HN 0.035 nan 8.250 nan 0.000 0.441 55 I N 1.469 122.042 120.570 0.004 0.000 2.208 55 I HA -0.225 3.960 4.170 0.026 0.000 0.245 55 I C 2.600 178.802 176.117 0.141 0.000 1.097 55 I CA 1.513 62.857 61.300 0.074 0.000 1.363 55 I CB -1.694 36.332 38.000 0.042 0.000 1.051 55 I HN 0.293 nan 8.210 nan 0.000 0.413 56 A N 0.900 123.755 122.820 0.058 0.000 1.908 56 A HA -0.235 4.100 4.320 0.026 0.000 0.218 56 A C 2.505 180.184 177.584 0.158 0.000 1.181 56 A CA 2.472 54.563 52.037 0.089 0.000 0.627 56 A CB -1.039 17.971 19.000 0.017 0.000 0.818 56 A HN 0.494 nan 8.150 nan 0.000 0.445 57 E N 0.295 120.541 120.200 0.076 0.000 2.110 57 E HA -0.235 4.131 4.350 0.026 0.000 0.193 57 E C 2.035 178.657 176.600 0.036 0.000 0.988 57 E CA 1.837 58.263 56.400 0.044 0.000 0.804 57 E CB -0.717 28.988 29.700 0.009 0.000 0.745 57 E HN 0.795 nan 8.360 nan 0.000 0.458 58 K N -0.641 119.777 120.400 0.030 0.000 2.097 58 K HA -0.191 4.144 4.320 0.026 0.000 0.206 58 K C 1.562 178.076 176.600 -0.144 0.000 1.049 58 K CA 1.586 57.831 56.287 -0.071 0.000 0.933 58 K CB -0.214 32.218 32.500 -0.113 0.000 0.717 58 K HN 0.585 nan 8.250 nan 0.000 0.442 59 H N -1.103 118.025 119.070 0.098 0.000 2.529 59 H HA 0.120 4.692 4.556 0.026 0.000 0.277 59 H C 0.663 176.070 175.328 0.132 0.000 1.004 59 H CA 0.644 56.791 56.048 0.165 0.000 1.167 59 H CB 0.844 30.774 29.762 0.280 0.000 1.445 59 H HN 0.562 nan 8.280 nan 0.000 0.554 60 G N 0.938 109.809 108.800 0.118 0.000 2.147 60 G HA2 -0.292 3.684 3.960 0.026 0.000 0.244 60 G HA3 -0.292 3.684 3.960 0.026 0.000 0.244 60 G C -0.491 174.321 174.900 -0.147 0.000 1.005 60 G CA -0.115 44.961 45.100 -0.041 0.000 0.713 60 G HN 0.387 nan 8.290 nan 0.000 0.515 61 Y N -0.607 119.657 120.300 -0.060 0.000 2.342 61 Y HA 0.649 5.215 4.550 0.027 0.000 0.334 61 Y C 1.234 177.023 175.900 -0.186 0.000 1.067 61 Y CA -1.041 56.977 58.100 -0.137 0.000 1.128 61 Y CB 1.072 39.477 38.460 -0.091 0.000 1.200 61 Y HN 0.139 nan 8.280 nan 0.000 0.464 62 I N 3.236 123.680 120.570 -0.211 0.000 2.532 62 I HA 0.266 4.451 4.170 0.026 0.000 0.292 62 I C -0.688 175.363 176.117 -0.110 0.000 1.014 62 I CA -0.654 60.498 61.300 -0.248 0.000 1.340 62 I CB 0.946 38.616 38.000 -0.550 0.000 1.422 62 I HN 0.218 nan 8.210 nan 0.000 0.528 63 V N 5.563 125.480 119.914 0.005 0.000 2.448 63 V HA 0.371 4.506 4.120 0.026 0.000 0.295 63 V C -0.338 175.856 176.094 0.167 0.000 1.025 63 V CA -0.607 61.758 62.300 0.109 0.000 0.859 63 V CB 1.566 33.456 31.823 0.112 0.000 0.988 63 V HN 0.694 nan 8.190 nan 0.000 0.431 64 E N 3.297 123.637 120.200 0.233 0.000 2.248 64 E HA 0.541 4.907 4.350 0.026 0.000 0.267 64 E C -1.061 175.634 176.600 0.159 0.000 0.877 64 E CA -0.695 55.837 56.400 0.221 0.000 0.759 64 E CB 2.885 32.779 29.700 0.323 0.000 1.182 64 E HN 0.679 nan 8.360 nan 0.000 0.418 65 E N 2.103 122.346 120.200 0.072 0.000 2.222 65 E HA 0.371 4.737 4.350 0.026 0.000 0.267 65 E C -2.349 174.230 176.600 -0.036 0.000 0.963 65 E CA -2.116 54.246 56.400 -0.063 0.000 0.837 65 E CB 1.146 30.777 29.700 -0.115 0.000 1.183 65 E HN 0.208 nan 8.360 nan 0.000 0.403 66 P HA 0.027 nan 4.420 nan 0.000 0.269 66 P C -0.021 177.250 177.300 -0.048 0.000 1.215 66 P CA 0.230 63.316 63.100 -0.024 0.000 0.780 66 P CB 0.509 32.200 31.700 -0.015 0.000 0.898 67 K N 0.831 121.196 120.400 -0.059 0.000 2.354 67 K HA 0.087 4.423 4.320 0.026 0.000 0.194 67 K C 0.872 177.392 176.600 -0.132 0.000 1.038 67 K CA 0.766 57.008 56.287 -0.076 0.000 1.052 67 K CB -0.196 32.268 32.500 -0.060 0.000 0.861 67 K HN 0.589 nan 8.250 nan 0.000 0.535 68 Q N -0.281 119.381 119.800 -0.230 0.000 2.345 68 Q HA 0.298 4.653 4.340 0.026 0.000 0.268 68 Q C -0.094 175.768 176.000 -0.231 0.000 1.054 68 Q CA -0.541 55.057 55.803 -0.341 0.000 0.835 68 Q CB 1.965 30.227 28.738 -0.794 0.000 1.339 68 Q HN 0.381 nan 8.270 nan 0.000 0.447 69 Q N 0.673 120.384 119.800 -0.149 0.000 2.432 69 Q HA -0.062 4.293 4.340 0.026 0.000 0.205 69 Q C 0.650 176.644 176.000 -0.010 0.000 0.945 69 Q CA 0.559 56.323 55.803 -0.064 0.000 0.924 69 Q CB 0.176 28.887 28.738 -0.045 0.000 1.016 69 Q HN 0.504 nan 8.270 nan 0.000 0.503 70 N N -0.253 118.438 118.700 -0.015 0.000 2.279 70 N HA -0.015 4.741 4.740 0.026 0.000 0.226 70 N C -0.828 174.887 175.510 0.341 0.000 1.126 70 N CA 0.037 53.159 53.050 0.121 0.000 0.846 70 N CB 0.223 38.778 38.487 0.113 0.000 1.050 70 N HN 0.057 nan 8.380 nan 0.000 0.502 71 H N 0.181 119.287 119.070 0.060 0.000 2.495 71 H HA 0.322 4.892 4.556 0.023 0.000 0.348 71 H C -1.248 174.130 175.328 0.083 0.000 1.113 71 H CA -1.142 54.952 56.048 0.077 0.000 1.195 71 H CB 0.935 30.712 29.762 0.024 0.000 1.521 71 H HN 0.199 nan 8.280 nan 0.000 0.509 72 Y N 5.348 125.668 120.300 0.034 0.000 2.376 72 Y HA 0.489 5.049 4.550 0.017 0.000 0.325 72 Y C -2.796 172.997 175.900 -0.179 0.000 1.199 72 Y CA -2.104 55.934 58.100 -0.102 0.000 1.206 72 Y CB 1.485 39.789 38.460 -0.260 0.000 1.229 72 Y HN 0.452 nan 8.280 nan 0.000 0.480 73 P HA 0.201 nan 4.420 nan 0.000 0.292 73 P C -0.587 176.453 177.300 -0.433 0.000 1.304 73 P CA -0.218 62.236 63.100 -1.077 0.000 0.848 73 P CB 1.807 32.670 31.700 -1.397 0.000 1.260 74 D N -0.728 119.465 120.400 -0.344 0.000 2.117 74 D HA -0.031 4.625 4.640 0.026 0.000 0.197 74 D C 0.121 175.913 176.300 -0.846 0.000 0.987 74 D CA 1.879 55.572 54.000 -0.511 0.000 0.829 74 D CB -0.168 40.396 40.800 -0.394 0.000 0.961 74 D HN 0.333 nan 8.370 nan 0.000 0.460 75 F N -0.579 119.324 119.950 -0.078 0.000 2.561 75 F HA 0.304 4.850 4.527 0.031 0.000 0.313 75 F C -0.030 175.748 175.800 -0.037 0.000 1.126 75 F CA -0.799 57.183 58.000 -0.031 0.000 0.918 75 F CB 2.197 41.187 39.000 -0.016 0.000 1.199 75 F HN -0.507 nan 8.300 nan 0.000 0.444 76 T N 4.723 119.403 114.554 0.211 0.000 2.772 76 T HA 0.654 5.019 4.350 0.026 0.000 0.288 76 T C -0.766 174.065 174.700 0.218 0.000 0.994 76 T CA -0.423 61.815 62.100 0.231 0.000 0.951 76 T CB 0.670 69.740 68.868 0.338 0.000 0.933 76 T HN 0.172 nan 8.240 nan 0.000 0.447 77 L N 4.857 126.148 121.223 0.114 0.000 2.329 77 L HA 0.740 5.095 4.340 0.026 0.000 0.279 77 L C -0.674 176.342 176.870 0.244 0.000 1.014 77 L CA -0.766 54.135 54.840 0.101 0.000 0.814 77 L CB 0.974 42.956 42.059 -0.129 0.000 1.257 77 L HN 0.738 nan 8.230 nan 0.000 0.424 78 Y N -0.362 120.038 120.300 0.166 0.000 2.620 78 Y HA 0.577 5.142 4.550 0.024 0.000 0.331 78 Y C -1.305 174.554 175.900 -0.068 0.000 1.173 78 Y CA -1.531 56.604 58.100 0.058 0.000 1.076 78 Y CB 1.078 39.427 38.460 -0.185 0.000 1.336 78 Y HN 0.389 nan 8.280 nan 0.000 0.459 79 K N 4.028 124.283 120.400 -0.241 0.000 2.205 79 K HA 0.291 4.627 4.320 0.026 0.000 0.279 79 K C -1.975 174.548 176.600 -0.127 0.000 1.027 79 K CA -1.894 54.170 56.287 -0.372 0.000 0.932 79 K CB 1.372 33.622 32.500 -0.417 0.000 1.032 79 K HN 0.491 nan 8.250 nan 0.000 0.466 80 P HA -0.215 nan 4.420 nan 0.000 0.219 80 P C 0.942 178.255 177.300 0.022 0.000 1.146 80 P CA 1.336 64.445 63.100 0.015 0.000 0.808 80 P CB 0.236 31.910 31.700 -0.043 0.000 0.779 81 S N -0.272 115.405 115.700 -0.039 0.000 2.387 81 S HA -0.079 4.406 4.470 0.026 0.000 0.226 81 S C 1.023 175.604 174.600 -0.032 0.000 1.026 81 S CA 0.572 58.749 58.200 -0.038 0.000 0.972 81 S CB -0.774 62.391 63.200 -0.059 0.000 0.814 81 S HN 0.243 nan 8.310 nan 0.000 0.477 82 E N 2.417 122.595 120.200 -0.037 0.000 2.751 82 E HA 0.232 4.597 4.350 0.026 0.000 0.219 82 E C -2.112 174.467 176.600 -0.035 0.000 1.060 82 E CA -2.053 54.322 56.400 -0.041 0.000 0.893 82 E CB 1.315 30.982 29.700 -0.054 0.000 1.300 82 E HN 0.413 nan 8.360 nan 0.000 0.433 83 P HA -0.131 nan 4.420 nan 0.000 0.226 83 P C 0.192 177.313 177.300 -0.299 0.000 1.153 83 P CA 0.943 63.917 63.100 -0.210 0.000 0.777 83 P CB 0.242 31.818 31.700 -0.207 0.000 0.794 84 N N -0.277 118.311 118.700 -0.187 0.000 2.314 84 N HA 0.068 4.824 4.740 0.026 0.000 0.200 84 N C 0.342 175.753 175.510 -0.164 0.000 1.135 84 N CA 0.099 53.040 53.050 -0.182 0.000 0.835 84 N CB 0.039 38.461 38.487 -0.110 0.000 0.989 84 N HN 0.115 nan 8.380 nan 0.000 0.478 85 K N 0.820 121.128 120.400 -0.155 0.000 3.237 85 K HA 0.192 4.528 4.320 0.026 0.000 0.197 85 K C -0.620 175.908 176.600 -0.119 0.000 1.133 85 K CA -0.241 55.981 56.287 -0.109 0.000 0.944 85 K CB 0.718 33.192 32.500 -0.043 0.000 0.952 85 K HN 0.063 nan 8.250 nan 0.000 0.515 86 K N 1.014 121.249 120.400 -0.274 0.000 2.168 86 K HA 0.349 4.684 4.320 0.026 0.000 0.258 86 K C 0.027 176.489 176.600 -0.230 0.000 1.010 86 K CA -0.087 56.009 56.287 -0.317 0.000 0.929 86 K CB 1.045 33.058 32.500 -0.811 0.000 0.998 86 K HN 0.130 nan 8.250 nan 0.000 0.479 87 I N 1.469 121.925 120.570 -0.190 0.000 2.418 87 I HA 0.238 4.423 4.170 0.026 0.000 0.287 87 I C -0.485 175.486 176.117 -0.242 0.000 1.008 87 I CA -0.777 60.296 61.300 -0.379 0.000 1.104 87 I CB 1.941 39.506 38.000 -0.725 0.000 1.264 87 I HN 0.597 nan 8.210 nan 0.000 0.438 88 A N 8.076 130.710 122.820 -0.310 0.000 2.274 88 A HA 0.792 5.128 4.320 0.026 0.000 0.309 88 A C -0.485 176.965 177.584 -0.224 0.000 1.226 88 A CA -0.325 51.535 52.037 -0.295 0.000 0.853 88 A CB 0.324 18.984 19.000 -0.566 0.000 1.146 88 A HN 0.683 nan 8.150 nan 0.000 0.518 89 I N 2.290 122.810 120.570 -0.083 0.000 2.410 89 I HA 0.303 4.489 4.170 0.026 0.000 0.286 89 I C -1.158 175.050 176.117 0.152 0.000 1.009 89 I CA -0.471 60.888 61.300 0.099 0.000 1.111 89 I CB 2.013 40.102 38.000 0.148 0.000 1.262 89 I HN 0.568 nan 8.210 nan 0.000 0.443 90 D N 6.455 126.957 120.400 0.169 0.000 2.505 90 D HA 0.467 5.123 4.640 0.026 0.000 0.249 90 D C -0.639 175.785 176.300 0.206 0.000 1.082 90 D CA -0.364 53.741 54.000 0.175 0.000 0.839 90 D CB 1.772 42.722 40.800 0.249 0.000 1.317 90 D HN 0.145 nan 8.370 nan 0.000 0.497 91 I N 3.468 124.179 120.570 0.234 0.000 2.342 91 I HA 0.320 4.505 4.170 0.026 0.000 0.291 91 I C 0.243 176.498 176.117 0.231 0.000 1.010 91 I CA -0.499 60.953 61.300 0.252 0.000 1.308 91 I CB 0.562 38.763 38.000 0.335 0.000 1.400 91 I HN 0.151 nan 8.210 nan 0.000 0.488 92 K N 4.644 125.166 120.400 0.203 0.000 2.375 92 K HA 0.710 5.045 4.320 0.026 0.000 0.249 92 K C -0.607 176.244 176.600 0.419 0.000 0.942 92 K CA -0.641 55.805 56.287 0.265 0.000 0.806 92 K CB 2.746 35.342 32.500 0.161 0.000 1.227 92 K HN 0.539 nan 8.250 nan 0.000 0.430 93 T N -0.026 114.839 114.554 0.518 0.000 2.903 93 T HA 0.575 4.940 4.350 0.026 0.000 0.299 93 T C -0.736 174.183 174.700 0.365 0.000 1.093 93 T CA -0.575 61.858 62.100 0.556 0.000 1.002 93 T CB 2.305 71.502 68.868 0.548 0.000 1.127 93 T HN 0.560 nan 8.240 nan 0.000 0.488 94 T N 0.996 115.668 114.554 0.196 0.000 2.769 94 T HA 0.663 5.029 4.350 0.026 0.000 0.306 94 T C -2.022 172.574 174.700 -0.174 0.000 1.400 94 T CA -0.734 61.295 62.100 -0.118 0.000 1.007 94 T CB 1.088 69.551 68.868 -0.675 0.000 1.392 94 T HN 0.632 nan 8.240 nan 0.000 0.500 95 Y N -0.217 119.839 120.300 -0.407 0.000 2.630 95 Y HA 0.879 5.440 4.550 0.018 0.000 0.337 95 Y C -0.251 175.425 175.900 -0.373 0.000 1.051 95 Y CA -0.763 56.912 58.100 -0.708 0.000 1.121 95 Y CB 1.436 39.347 38.460 -0.916 0.000 1.299 95 Y HN 0.750 nan 8.280 nan 0.000 0.498 96 T N -0.530 113.917 114.554 -0.178 0.000 2.883 96 T HA 0.539 4.905 4.350 0.026 0.000 0.296 96 T C -1.065 173.710 174.700 0.123 0.000 1.117 96 T CA -1.112 60.932 62.100 -0.093 0.000 1.006 96 T CB 1.655 70.476 68.868 -0.078 0.000 1.191 96 T HN 0.689 nan 8.240 nan 0.000 0.508 103 I N -1.886 118.634 120.570 -0.084 0.000 3.294 103 I HA 0.882 5.068 4.170 0.026 0.000 0.311 103 I C -0.396 175.777 176.117 0.094 0.000 1.111 103 I CA -1.274 59.976 61.300 -0.083 0.000 0.976 103 I CB 2.541 40.394 38.000 -0.244 0.000 1.260 103 I HN 0.896 nan 8.210 nan 0.000 0.474 104 K N 0.747 121.103 120.400 -0.073 0.000 2.568 104 K HA 0.584 4.920 4.320 0.026 0.000 0.273 104 K C -2.328 174.156 176.600 -0.193 0.000 0.951 104 K CA -0.682 55.684 56.287 0.132 0.000 0.854 104 K CB 2.033 34.669 32.500 0.226 0.000 1.424 104 K HN 0.597 nan 8.250 nan 0.000 0.427 105 F N 0.278 120.328 119.950 0.167 0.000 2.593 105 F HA 0.415 4.952 4.527 0.017 0.000 0.320 105 F C -0.128 175.746 175.800 0.122 0.000 1.060 105 F CA -0.750 57.327 58.000 0.127 0.000 0.940 105 F CB 2.529 41.620 39.000 0.151 0.000 1.268 105 F HN 0.596 nan 8.300 nan 0.000 0.475 106 T N 0.313 115.049 114.554 0.303 0.000 2.733 106 T HA 0.461 4.826 4.350 0.026 0.000 0.294 106 T C 0.033 174.844 174.700 0.185 0.000 0.956 106 T CA -0.590 61.619 62.100 0.181 0.000 0.987 106 T CB 0.311 69.258 68.868 0.131 0.000 0.920 106 T HN 0.544 nan 8.240 nan 0.000 0.470 107 L N 3.090 124.381 121.223 0.113 0.000 2.737 107 L HA 0.455 4.810 4.340 0.026 0.000 0.236 107 L C 1.385 178.286 176.870 0.052 0.000 1.219 107 L CA -0.220 54.679 54.840 0.098 0.000 1.021 107 L CB -1.159 40.946 42.059 0.076 0.000 1.291 107 L HN 1.200 nan 8.230 nan 0.000 0.470 108 G N -0.637 108.189 108.800 0.044 0.000 2.663 108 G HA2 -0.060 3.916 3.960 0.026 0.000 0.686 108 G HA3 -0.060 3.916 3.960 0.026 0.000 0.686 108 G C -0.014 174.813 174.900 -0.122 0.000 1.288 108 G CA -0.744 44.366 45.100 0.015 0.000 0.836 108 G HN 0.356 nan 8.290 nan 0.000 0.584 109 G N -1.047 107.636 108.800 -0.195 0.000 2.527 109 G HA2 0.584 4.559 3.960 0.026 0.000 0.248 109 G HA3 0.584 4.559 3.960 0.026 0.000 0.248 109 G C 0.564 175.218 174.900 -0.410 0.000 1.231 109 G CA 0.627 45.530 45.100 -0.329 0.000 0.838 109 G HN 1.823 nan 8.290 nan 0.000 0.570 110 Y N -1.612 118.502 120.300 -0.310 0.000 2.467 110 Y HA 0.298 4.866 4.550 0.029 0.000 0.250 110 Y C 1.691 177.455 175.900 -0.227 0.000 1.155 110 Y CA 0.224 58.161 58.100 -0.272 0.000 1.249 110 Y CB -0.053 38.374 38.460 -0.056 0.000 1.146 110 Y HN 0.453 nan 8.280 nan 0.000 0.524 111 T N -3.156 111.209 114.554 -0.315 0.000 3.040 111 T HA 0.269 4.635 4.350 0.026 0.000 0.266 111 T C 0.978 175.524 174.700 -0.257 0.000 1.005 111 T CA 0.330 62.299 62.100 -0.219 0.000 0.906 111 T CB -0.361 68.379 68.868 -0.213 0.000 1.082 111 T HN 0.349 nan 8.240 nan 0.000 0.531 112 S N 2.066 117.528 115.700 -0.397 0.000 3.530 112 S HA 0.275 4.760 4.470 0.026 0.000 0.180 112 S C 1.478 175.853 174.600 -0.376 0.000 0.889 112 S CA 0.116 58.115 58.200 -0.334 0.000 1.478 112 S CB -1.145 61.894 63.200 -0.268 0.000 0.612 112 S HN 0.351 nan 8.310 nan 0.000 0.615 113 F N 2.495 122.332 119.950 -0.189 0.000 2.236 113 F HA 0.003 4.541 4.527 0.018 0.000 0.302 113 F C 2.148 177.611 175.800 -0.561 0.000 1.073 113 F CA 0.880 58.732 58.000 -0.247 0.000 1.336 113 F CB -1.208 37.724 39.000 -0.114 0.000 1.040 113 F HN 0.409 nan 8.300 nan 0.000 0.507 114 I N -1.083 118.949 120.570 -0.897 0.000 3.111 114 I HA 0.044 4.229 4.170 0.026 0.000 0.272 114 I C 1.962 177.814 176.117 -0.443 0.000 1.268 114 I CA 0.977 61.786 61.300 -0.818 0.000 1.467 114 I CB -0.321 37.286 38.000 -0.654 0.000 1.087 114 I HN 0.094 nan 8.210 nan 0.000 0.467 115 R N 0.571 120.882 120.500 -0.315 0.000 2.344 115 R HA 0.254 4.609 4.340 0.026 0.000 0.209 115 R C 0.057 176.296 176.300 -0.100 0.000 0.886 115 R CA -0.046 55.957 56.100 -0.161 0.000 1.040 115 R CB 0.238 30.470 30.300 -0.114 0.000 1.114 115 R HN 0.286 nan 8.270 nan 0.000 0.547 116 N N 0.631 119.270 118.700 -0.103 0.000 2.519 116 N HA 0.023 4.778 4.740 0.026 0.000 0.286 116 N C -0.346 175.177 175.510 0.022 0.000 1.079 116 N CA -0.149 52.886 53.050 -0.025 0.000 0.878 116 N CB 1.437 39.914 38.487 -0.016 0.000 1.375 116 N HN -0.170 nan 8.380 nan 0.000 0.514 117 N N 1.716 120.459 118.700 0.072 0.000 2.247 117 N HA -0.168 4.588 4.740 0.026 0.000 0.189 117 N C 0.933 176.562 175.510 0.198 0.000 1.009 117 N CA 2.367 55.519 53.050 0.171 0.000 0.872 117 N CB 0.264 38.855 38.487 0.173 0.000 0.980 117 N HN 0.691 nan 8.380 nan 0.000 0.436 118 T N -4.397 110.233 114.554 0.128 0.000 3.145 118 T HA 0.223 4.588 4.350 0.026 0.000 0.281 118 T C 0.241 174.980 174.700 0.065 0.000 1.003 118 T CA -0.563 61.601 62.100 0.105 0.000 0.901 118 T CB 0.054 68.968 68.868 0.077 0.000 1.112 118 T HN -0.024 nan 8.240 nan 0.000 0.535 119 K N 2.489 122.938 120.400 0.080 0.000 2.316 119 K HA 0.185 4.520 4.320 0.026 0.000 0.289 119 K C -0.091 176.567 176.600 0.097 0.000 1.070 119 K CA -0.276 56.048 56.287 0.062 0.000 0.928 119 K CB 0.053 32.572 32.500 0.031 0.000 1.039 119 K HN 0.180 nan 8.250 nan 0.000 0.480 120 N N 2.290 121.004 118.700 0.023 0.000 2.727 120 N HA -0.265 4.491 4.740 0.026 0.000 0.249 120 N C -0.793 174.676 175.510 -0.068 0.000 1.048 120 N CA 1.090 54.161 53.050 0.034 0.000 0.714 120 N CB -0.975 37.639 38.487 0.212 0.000 0.959 120 N HN 0.598 nan 8.380 nan 0.000 0.544 121 I N -1.412 118.938 120.570 -0.367 0.000 2.722 121 I HA 0.190 4.376 4.170 0.026 0.000 0.295 121 I C 1.351 177.294 176.117 -0.291 0.000 1.161 121 I CA -0.817 60.369 61.300 -0.190 0.000 1.032 121 I CB 1.898 39.929 38.000 0.051 0.000 1.244 121 I HN -0.221 nan 8.210 nan 0.000 0.421 122 V N 5.988 125.860 119.914 -0.069 0.000 2.343 122 V HA -0.165 3.970 4.120 0.026 0.000 0.247 122 V C 0.030 176.038 176.094 -0.142 0.000 1.051 122 V CA 1.623 63.910 62.300 -0.022 0.000 1.036 122 V CB -0.846 31.025 31.823 0.079 0.000 0.654 122 V HN 0.608 nan 8.190 nan 0.000 0.451 123 Y N -1.985 118.415 120.300 0.168 0.000 2.545 123 Y HA 0.510 5.075 4.550 0.025 0.000 0.348 123 Y C -2.468 173.563 175.900 0.220 0.000 1.002 123 Y CA -3.019 55.136 58.100 0.092 0.000 1.039 123 Y CB 1.349 39.728 38.460 -0.134 0.000 1.271 123 Y HN -0.083 nan 8.280 nan 0.000 0.467 124 P HA -0.099 nan 4.420 nan 0.000 0.263 124 P C 0.556 178.116 177.300 0.433 0.000 1.175 124 P CA 0.553 63.827 63.100 0.290 0.000 0.761 124 P CB 0.332 32.144 31.700 0.186 0.000 0.794 125 F N 4.357 124.500 119.950 0.322 0.000 2.120 125 F HA -0.273 4.268 4.527 0.023 0.000 0.300 125 F C 1.712 177.744 175.800 0.386 0.000 1.095 125 F CA 2.332 60.574 58.000 0.403 0.000 1.249 125 F CB -0.355 38.833 39.000 0.313 0.000 0.995 125 F HN 0.346 nan 8.300 nan 0.000 0.480 126 D N -0.507 120.087 120.400 0.324 0.000 2.392 126 D HA -0.183 4.473 4.640 0.026 0.000 0.228 126 D C 1.490 177.810 176.300 0.033 0.000 1.003 126 D CA 0.883 54.974 54.000 0.151 0.000 0.917 126 D CB -0.975 39.926 40.800 0.168 0.000 0.890 126 D HN 0.497 nan 8.370 nan 0.000 0.532 127 Q N -1.171 118.626 119.800 -0.004 0.000 2.392 127 Q HA 0.064 4.419 4.340 0.026 0.000 0.203 127 Q C -0.363 175.424 176.000 -0.355 0.000 0.917 127 Q CA 0.111 55.793 55.803 -0.201 0.000 0.939 127 Q CB 0.228 28.783 28.738 -0.305 0.000 1.063 127 Q HN 0.386 nan 8.270 nan 0.000 0.516 128 Y N 0.336 120.509 120.300 -0.212 0.000 2.320 128 Y HA 0.176 4.743 4.550 0.029 0.000 0.334 128 Y C 1.112 176.843 175.900 -0.282 0.000 1.055 128 Y CA -0.679 57.230 58.100 -0.319 0.000 1.143 128 Y CB 0.810 38.980 38.460 -0.483 0.000 1.193 128 Y HN 0.018 nan 8.280 nan 0.000 0.477 129 I N -0.577 119.925 120.570 -0.114 0.000 4.057 129 I HA 0.691 4.876 4.170 0.026 0.000 0.334 129 I C 0.333 176.427 176.117 -0.040 0.000 1.308 129 I CA -0.071 61.194 61.300 -0.058 0.000 1.125 129 I CB 0.476 38.452 38.000 -0.040 0.000 1.034 129 I HN 0.423 nan 8.210 nan 0.000 0.401 130 A N 0.786 123.495 122.820 -0.186 0.000 2.574 130 A HA 0.681 5.016 4.320 0.026 0.000 0.297 130 A C -1.428 175.886 177.584 -0.451 0.000 1.062 130 A CA -0.377 51.561 52.037 -0.164 0.000 0.686 130 A CB 0.972 19.829 19.000 -0.238 0.000 1.285 130 A HN 0.349 nan 8.150 nan 0.000 0.403 131 H N 1.470 120.562 119.070 0.036 0.000 2.953 131 H HA 0.268 4.839 4.556 0.024 0.000 0.290 131 H C -1.477 174.024 175.328 0.288 0.000 1.113 131 H CA -0.253 55.860 56.048 0.108 0.000 1.454 131 H CB 0.682 30.584 29.762 0.234 0.000 1.525 131 H HN 0.667 nan 8.280 nan 0.000 0.505 132 W N 3.125 124.495 121.300 0.117 0.000 2.449 132 W HA 0.385 5.058 4.660 0.022 0.000 0.331 132 W C 0.081 176.646 176.519 0.077 0.000 1.119 132 W CA -0.857 56.526 57.345 0.063 0.000 1.240 132 W CB 0.915 30.372 29.460 -0.006 0.000 1.251 132 W HN 0.331 nan 8.180 nan 0.000 0.576 133 I N 4.376 125.112 120.570 0.277 0.000 2.389 133 I HA 0.295 4.481 4.170 0.026 0.000 0.288 133 I C -0.295 175.822 176.117 -0.000 0.000 0.999 133 I CA -1.116 60.268 61.300 0.139 0.000 1.129 133 I CB 1.187 39.246 38.000 0.098 0.000 1.288 133 I HN 0.212 nan 8.210 nan 0.000 0.444 134 I N 5.653 126.183 120.570 -0.067 0.000 2.306 134 I HA 0.306 4.492 4.170 0.026 0.000 0.288 134 I C 0.775 176.605 176.117 -0.479 0.000 1.036 134 I CA -0.221 60.921 61.300 -0.264 0.000 1.221 134 I CB 1.375 39.309 38.000 -0.110 0.000 1.385 134 I HN 0.606 nan 8.210 nan 0.000 0.472 135 G N 5.713 113.828 108.800 -1.141 0.000 2.332 135 G HA2 0.484 4.460 3.960 0.026 0.000 0.310 135 G HA3 0.484 4.460 3.960 0.026 0.000 0.310 135 G C -1.339 172.997 174.900 -0.940 0.000 1.123 135 G CA -0.207 44.119 45.100 -1.291 0.000 0.873 135 G HN 0.385 nan 8.290 nan 0.000 0.460 136 Y N 1.250 121.420 120.300 -0.216 0.000 2.335 136 Y HA 0.460 5.027 4.550 0.028 0.000 0.338 136 Y C 0.028 175.972 175.900 0.073 0.000 0.977 136 Y CA -0.572 57.423 58.100 -0.175 0.000 1.114 136 Y CB 2.568 40.801 38.460 -0.380 0.000 1.182 136 Y HN 0.330 nan 8.280 nan 0.000 0.463 137 V N 5.135 125.136 119.914 0.145 0.000 2.444 137 V HA 0.354 4.489 4.120 0.026 0.000 0.294 137 V C -1.048 175.101 176.094 0.091 0.000 1.022 137 V CA -1.118 61.249 62.300 0.112 0.000 0.850 137 V CB 0.602 32.468 31.823 0.071 0.000 0.992 137 V HN 0.618 nan 8.190 nan 0.000 0.426 138 Y N 1.362 121.727 120.300 0.110 0.000 2.429 138 Y HA 0.798 5.360 4.550 0.019 0.000 0.342 138 Y C 0.059 176.058 175.900 0.165 0.000 1.004 138 Y CA -1.034 57.141 58.100 0.126 0.000 1.075 138 Y CB 1.467 40.075 38.460 0.247 0.000 1.214 138 Y HN 0.452 nan 8.280 nan 0.000 0.455 139 T N 3.550 118.214 114.554 0.183 0.000 2.729 139 T HA 0.223 4.588 4.350 0.026 0.000 0.296 139 T C 0.199 175.059 174.700 0.267 0.000 0.928 139 T CA -0.546 61.632 62.100 0.130 0.000 1.045 139 T CB 0.070 69.006 68.868 0.112 0.000 0.902 139 T HN 0.671 nan 8.240 nan 0.000 0.500 140 R N 2.503 123.112 120.500 0.181 0.000 2.623 140 R HA 0.273 4.628 4.340 0.026 0.000 0.271 140 R C 0.712 177.105 176.300 0.154 0.000 1.043 140 R CA -0.322 55.907 56.100 0.216 0.000 1.083 140 R CB -0.260 30.054 30.300 0.023 0.000 0.974 140 R HN 0.641 nan 8.270 nan 0.000 0.436 148 L N -1.123 120.118 121.223 0.030 0.000 3.168 148 L HA 0.955 5.311 4.340 0.026 0.000 0.277 148 L C 0.448 177.303 176.870 -0.026 0.000 1.245 148 L CA 0.419 55.267 54.840 0.014 0.000 1.035 148 L CB -1.186 40.876 42.059 0.005 0.000 1.399 148 L HN 1.292 nan 8.230 nan 0.000 0.580 149 K N -0.384 119.972 120.400 -0.073 0.000 2.346 149 K HA 0.923 5.259 4.320 0.026 0.000 0.238 149 K C 0.337 176.729 176.600 -0.347 0.000 1.039 149 K CA 0.098 56.252 56.287 -0.222 0.000 0.861 149 K CB 0.869 33.177 32.500 -0.320 0.000 1.278 149 K HN 0.964 nan 8.250 nan 0.000 0.460 150 T N -2.054 112.211 114.554 -0.481 0.000 2.948 150 T HA 0.826 5.191 4.350 0.026 0.000 0.285 150 T C -0.541 173.736 174.700 -0.704 0.000 1.019 150 T CA -0.501 61.299 62.100 -0.500 0.000 1.013 150 T CB 0.595 69.156 68.868 -0.511 0.000 1.117 150 T HN 0.529 nan 8.240 nan 0.000 0.533 151 Y N -0.161 120.020 120.300 -0.198 0.000 2.669 151 Y HA 0.583 5.148 4.550 0.024 0.000 0.335 151 Y C 0.059 175.892 175.900 -0.111 0.000 1.116 151 Y CA -1.289 56.738 58.100 -0.122 0.000 1.081 151 Y CB 1.634 40.042 38.460 -0.086 0.000 1.297 151 Y HN 1.025 nan 8.280 nan 0.000 0.484 152 N N -0.500 118.263 118.700 0.105 0.000 2.457 152 N HA 0.337 5.093 4.740 0.026 0.000 0.290 152 N C 0.443 175.985 175.510 0.052 0.000 1.232 152 N CA -0.842 52.234 53.050 0.044 0.000 0.852 152 N CB 0.899 39.395 38.487 0.016 0.000 1.313 152 N HN 0.722 nan 8.380 nan 0.000 0.522 153 I N -4.241 116.349 120.570 0.032 0.000 2.530 153 I HA -0.168 4.018 4.170 0.026 0.000 0.257 153 I C 1.445 177.576 176.117 0.024 0.000 1.179 153 I CA 1.909 63.225 61.300 0.026 0.000 1.440 153 I CB -1.327 36.687 38.000 0.023 0.000 1.087 153 I HN 0.644 nan 8.210 nan 0.000 0.440 154 N N 1.509 120.225 118.700 0.027 0.000 2.467 154 N HA -0.014 4.742 4.740 0.026 0.000 0.184 154 N C 1.503 177.029 175.510 0.027 0.000 1.106 154 N CA 0.885 53.949 53.050 0.023 0.000 0.892 154 N CB -0.566 37.934 38.487 0.020 0.000 0.969 154 N HN 0.718 nan 8.380 nan 0.000 0.454 155 E N -0.176 120.049 120.200 0.043 0.000 2.499 155 E HA 0.292 4.657 4.350 0.026 0.000 0.199 155 E C 0.982 177.569 176.600 -0.022 0.000 1.016 155 E CA -0.341 56.091 56.400 0.054 0.000 0.933 155 E CB 0.234 30.031 29.700 0.161 0.000 1.050 155 E HN 0.469 nan 8.360 nan 0.000 0.462 156 L N 1.238 122.438 121.223 -0.038 0.000 2.051 156 L HA -0.319 4.037 4.340 0.026 0.000 0.214 156 L C 2.647 179.448 176.870 -0.115 0.000 1.076 156 L CA 1.950 56.738 54.840 -0.087 0.000 0.758 156 L CB -1.060 40.978 42.059 -0.034 0.000 0.890 156 L HN 0.416 nan 8.230 nan 0.000 0.433 157 N N 0.001 118.661 118.700 -0.067 0.000 2.453 157 N HA -0.183 4.573 4.740 0.026 0.000 0.183 157 N C 1.719 177.179 175.510 -0.085 0.000 1.041 157 N CA 1.400 54.414 53.050 -0.061 0.000 0.900 157 N CB -0.453 38.017 38.487 -0.027 0.000 0.961 157 N HN 0.579 nan 8.380 nan 0.000 0.443 158 E N -0.645 119.492 120.200 -0.106 0.000 2.385 158 E HA 0.195 4.560 4.350 0.026 0.000 0.194 158 E C -0.148 176.305 176.600 -0.245 0.000 1.013 158 E CA -0.295 56.051 56.400 -0.091 0.000 0.866 158 E CB 0.240 29.965 29.700 0.042 0.000 0.832 158 E HN 0.661 nan 8.360 nan 0.000 0.500 159 I N 3.634 123.920 120.570 -0.473 0.000 2.505 159 I HA 0.052 4.238 4.170 0.026 0.000 0.287 159 I C -2.189 173.740 176.117 -0.313 0.000 1.104 159 I CA -1.837 59.080 61.300 -0.639 0.000 1.387 159 I CB -0.002 37.598 38.000 -0.667 0.000 1.404 159 I HN -0.269 nan 8.210 nan 0.000 0.528 160 P HA 0.074 nan 4.420 nan 0.000 0.266 160 P C -0.805 176.369 177.300 -0.211 0.000 1.215 160 P CA -0.119 62.886 63.100 -0.158 0.000 0.763 160 P CB 0.312 31.959 31.700 -0.087 0.000 0.806 161 K N 5.716 125.951 120.400 -0.275 0.000 2.322 161 K HA 0.132 4.467 4.320 0.026 0.000 0.283 161 K C -1.429 174.880 176.600 -0.485 0.000 1.042 161 K CA -1.287 54.716 56.287 -0.475 0.000 0.958 161 K CB 0.397 32.509 32.500 -0.647 0.000 0.984 161 K HN 0.395 nan 8.250 nan 0.000 0.473 162 P HA -0.064 nan 4.420 nan 0.000 0.269 162 P C -1.451 175.797 177.300 -0.087 0.000 1.461 162 P CA 0.362 63.330 63.100 -0.219 0.000 0.809 162 P CB -0.273 31.345 31.700 -0.138 0.000 1.503 163 Y N -5.865 114.444 120.300 0.015 0.000 2.565 163 Y HA 0.608 5.171 4.550 0.023 0.000 0.330 163 Y C 0.784 176.736 175.900 0.086 0.000 1.150 163 Y CA -1.204 56.963 58.100 0.110 0.000 1.055 163 Y CB -0.006 38.548 38.460 0.157 0.000 1.337 163 Y HN -0.356 nan 8.280 nan 0.000 0.457 164 K N 0.989 121.553 120.400 0.273 0.000 2.379 164 K HA 0.684 5.019 4.320 0.026 0.000 0.194 164 K C 0.500 177.234 176.600 0.222 0.000 1.031 164 K CA 0.647 57.035 56.287 0.168 0.000 1.037 164 K CB 0.030 32.597 32.500 0.111 0.000 0.824 164 K HN 1.727 nan 8.250 nan 0.000 0.516 165 G N -1.241 107.755 108.800 0.326 0.000 2.519 165 G HA2 0.471 4.447 3.960 0.026 0.000 0.292 165 G HA3 0.471 4.447 3.960 0.026 0.000 0.292 165 G C -1.946 173.030 174.900 0.126 0.000 1.507 165 G CA -0.042 45.177 45.100 0.198 0.000 0.806 165 G HN 0.430 nan 8.290 nan 0.000 0.523 166 V N 0.586 120.487 119.914 -0.021 0.000 2.851 166 V HA 0.636 4.772 4.120 0.026 0.000 0.307 166 V C -0.496 175.514 176.094 -0.139 0.000 1.129 166 V CA -0.956 61.274 62.300 -0.116 0.000 0.932 166 V CB 2.186 33.800 31.823 -0.348 0.000 1.024 166 V HN 0.801 nan 8.190 nan 0.000 0.426 167 K N 2.100 122.398 120.400 -0.170 0.000 2.375 167 K HA 0.859 5.194 4.320 0.026 0.000 0.249 167 K C -1.584 174.944 176.600 -0.121 0.000 0.942 167 K CA -0.815 55.340 56.287 -0.220 0.000 0.806 167 K CB 2.945 35.056 32.500 -0.648 0.000 1.227 167 K HN 0.416 nan 8.250 nan 0.000 0.430 168 V N 3.885 123.806 119.914 0.011 0.000 2.876 168 V HA 0.750 4.885 4.120 0.026 0.000 0.312 168 V C -1.840 174.361 176.094 0.178 0.000 1.085 168 V CA -0.596 61.570 62.300 -0.224 0.000 0.945 168 V CB 1.375 32.867 31.823 -0.551 0.000 1.017 168 V HN 0.711 nan 8.190 nan 0.000 0.428 169 F N 4.435 124.338 119.950 -0.077 0.000 2.626 169 F HA 0.806 5.351 4.527 0.030 0.000 0.311 169 F C -1.634 174.015 175.800 -0.252 0.000 1.088 169 F CA -1.464 56.475 58.000 -0.101 0.000 0.949 169 F CB 1.790 40.730 39.000 -0.099 0.000 1.322 169 F HN 0.551 nan 8.300 nan 0.000 0.461 170 L N 2.663 123.918 121.223 0.052 0.000 2.356 170 L HA 0.734 5.089 4.340 0.026 0.000 0.277 170 L C -1.345 175.508 176.870 -0.029 0.000 0.996 170 L CA -0.377 54.417 54.840 -0.077 0.000 0.822 170 L CB 1.606 43.486 42.059 -0.297 0.000 1.256 170 L HN 0.908 nan 8.230 nan 0.000 0.413 171 Q N 2.739 122.558 119.800 0.031 0.000 2.435 171 Q HA 0.339 4.694 4.340 0.026 0.000 0.282 171 Q C -1.711 174.258 176.000 -0.051 0.000 1.020 171 Q CA -0.565 55.185 55.803 -0.088 0.000 0.820 171 Q CB 2.249 30.918 28.738 -0.116 0.000 1.436 171 Q HN 0.614 nan 8.270 nan 0.000 0.395 172 D N 2.218 122.541 120.400 -0.129 0.000 2.414 172 D HA -0.008 4.647 4.640 0.026 0.000 0.242 172 D C 0.534 176.785 176.300 -0.083 0.000 1.129 172 D CA 0.131 54.137 54.000 0.010 0.000 0.885 172 D CB 1.154 41.905 40.800 -0.082 0.000 1.198 172 D HN 0.573 nan 8.370 nan 0.000 0.437 173 K N 3.307 123.745 120.400 0.063 0.000 2.009 173 K HA -0.153 4.182 4.320 0.026 0.000 0.210 173 K C 2.231 178.632 176.600 -0.331 0.000 1.049 173 K CA 1.236 57.501 56.287 -0.036 0.000 0.929 173 K CB -0.174 32.379 32.500 0.088 0.000 0.714 173 K HN 0.723 nan 8.250 nan 0.000 0.440 174 W N 0.923 121.856 121.300 -0.611 0.000 2.342 174 W HA -0.174 4.501 4.660 0.025 0.000 0.297 174 W C 1.322 177.619 176.519 -0.369 0.000 1.213 174 W CA 0.732 57.468 57.345 -1.016 0.000 1.251 174 W CB -0.886 28.169 29.460 -0.675 0.000 1.136 174 W HN -0.105 nan 8.180 nan 0.000 0.526 175 V N 3.353 122.609 119.914 -1.096 0.000 2.407 175 V HA -0.306 3.830 4.120 0.026 0.000 0.248 175 V C 2.435 178.234 176.094 -0.491 0.000 1.055 175 V CA 2.531 64.167 62.300 -1.107 0.000 1.049 175 V CB -0.790 30.381 31.823 -1.086 0.000 0.662 175 V HN 0.403 nan 8.190 nan 0.000 0.455 176 I N -1.497 118.870 120.570 -0.338 0.000 3.883 176 I HA 0.492 4.677 4.170 0.026 0.000 0.326 176 I C 0.996 177.086 176.117 -0.045 0.000 1.283 176 I CA -0.179 60.981 61.300 -0.233 0.000 1.161 176 I CB -0.289 37.636 38.000 -0.125 0.000 1.012 176 I HN 0.073 nan 8.210 nan 0.000 0.421 177 A N 1.580 124.431 122.820 0.051 0.000 2.445 177 A HA 0.647 4.982 4.320 0.026 0.000 0.242 177 A C 0.613 178.424 177.584 0.380 0.000 1.075 177 A CA 0.360 52.572 52.037 0.291 0.000 0.777 177 A CB 0.008 19.278 19.000 0.451 0.000 1.013 177 A HN 0.499 nan 8.150 nan 0.000 0.493 178 G N -0.451 108.579 108.800 0.384 0.000 2.938 178 G HA2 0.496 4.471 3.960 0.026 0.000 0.258 178 G HA3 0.496 4.471 3.960 0.026 0.000 0.258 178 G C -0.148 174.941 174.900 0.314 0.000 1.356 178 G CA 0.295 45.516 45.100 0.202 0.000 1.052 178 G HN 0.699 nan 8.290 nan 0.000 0.550 179 D N -1.575 118.846 120.400 0.034 0.000 2.433 179 D HA 0.117 4.772 4.640 0.026 0.000 0.211 179 D C 0.436 176.853 176.300 0.196 0.000 1.114 179 D CA -0.053 53.842 54.000 -0.175 0.000 0.837 179 D CB 0.127 40.626 40.800 -0.503 0.000 0.984 179 D HN 0.175 nan 8.370 nan 0.000 0.505 180 L N 1.037 122.462 121.223 0.336 0.000 2.322 180 L HA 0.666 5.021 4.340 0.026 0.000 0.281 180 L C 0.380 177.512 176.870 0.436 0.000 1.014 180 L CA -1.487 53.568 54.840 0.359 0.000 0.815 180 L CB 1.866 44.061 42.059 0.226 0.000 1.247 180 L HN -0.084 nan 8.230 nan 0.000 0.421 181 A N 1.917 125.002 122.820 0.441 0.000 2.561 181 A HA 0.281 4.617 4.320 0.026 0.000 0.234 181 A C 1.230 178.938 177.584 0.207 0.000 1.055 181 A CA 0.561 52.795 52.037 0.329 0.000 0.756 181 A CB 0.252 19.524 19.000 0.454 0.000 0.986 181 A HN 0.996 nan 8.150 nan 0.000 0.505 182 G N 0.307 109.176 108.800 0.116 0.000 2.777 182 G HA2 0.360 4.335 3.960 0.026 0.000 0.211 182 G HA3 0.360 4.335 3.960 0.026 0.000 0.211 182 G C 0.499 175.458 174.900 0.098 0.000 1.149 182 G CA 0.999 46.157 45.100 0.097 0.000 0.785 182 G HN 1.683 nan 8.290 nan 0.000 0.536 183 S N -2.446 113.325 115.700 0.119 0.000 2.547 183 S HA 0.633 5.119 4.470 0.026 0.000 0.270 183 S C 0.602 175.278 174.600 0.128 0.000 1.150 183 S CA 0.099 58.358 58.200 0.098 0.000 0.850 183 S CB 1.360 64.595 63.200 0.059 0.000 1.118 183 S HN 0.299 nan 8.310 nan 0.000 0.461 184 G N 1.993 110.852 108.800 0.100 0.000 2.670 184 G HA2 0.023 3.998 3.960 0.026 0.000 0.219 184 G HA3 0.023 3.998 3.960 0.026 0.000 0.219 184 G C 1.117 176.054 174.900 0.062 0.000 1.342 184 G CA 0.661 45.824 45.100 0.104 0.000 0.902 184 G HN 0.855 nan 8.290 nan 0.000 0.553 185 N N 1.178 119.899 118.700 0.034 0.000 2.272 185 N HA -0.110 4.645 4.740 0.026 0.000 0.185 185 N C 1.706 177.200 175.510 -0.026 0.000 1.014 185 N CA 2.173 55.227 53.050 0.006 0.000 0.870 185 N CB -1.181 37.311 38.487 0.008 0.000 0.975 185 N HN 0.391 nan 8.380 nan 0.000 0.433 186 T N -3.620 110.919 114.554 -0.026 0.000 3.188 186 T HA 0.065 4.430 4.350 0.026 0.000 0.250 186 T C 0.325 174.940 174.700 -0.142 0.000 1.077 186 T CA 0.133 62.195 62.100 -0.062 0.000 0.967 186 T CB -1.470 67.382 68.868 -0.026 0.000 1.006 186 T HN 0.427 nan 8.240 nan 0.000 0.552 187 T N 0.787 115.238 114.554 -0.170 0.000 3.078 187 T HA -0.246 4.120 4.350 0.026 0.000 0.442 187 T C -0.228 174.178 174.700 -0.491 0.000 0.774 187 T CA 0.347 62.185 62.100 -0.436 0.000 2.261 187 T CB -2.390 65.972 68.868 -0.844 0.000 1.629 187 T HN 0.690 nan 8.240 nan 0.000 0.552 188 N N 0.777 119.419 118.700 -0.096 0.000 2.456 188 N HA 0.484 5.240 4.740 0.026 0.000 0.296 188 N C 0.479 175.967 175.510 -0.036 0.000 1.102 188 N CA -0.923 52.088 53.050 -0.065 0.000 0.924 188 N CB 1.115 39.588 38.487 -0.024 0.000 1.186 188 N HN 0.464 nan 8.380 nan 0.000 0.492 189 I N 1.015 121.404 120.570 -0.302 0.000 2.588 189 I HA 0.079 4.265 4.170 0.026 0.000 0.283 189 I C 1.230 177.109 176.117 -0.396 0.000 1.119 189 I CA -0.039 60.703 61.300 -0.930 0.000 1.419 189 I CB 0.638 38.048 38.000 -0.982 0.000 1.394 189 I HN 0.438 nan 8.210 nan 0.000 0.562 190 G N 4.055 112.692 108.800 -0.272 0.000 2.367 190 G HA2 0.464 4.439 3.960 0.026 0.000 0.314 190 G HA3 0.464 4.439 3.960 0.026 0.000 0.314 190 G C -0.122 174.864 174.900 0.144 0.000 1.130 190 G CA -0.445 44.685 45.100 0.049 0.000 0.864 190 G HN 0.692 nan 8.290 nan 0.000 0.486 191 S N 1.442 117.280 115.700 0.230 0.000 2.661 191 S HA 0.550 5.035 4.470 0.026 0.000 0.265 191 S C 0.853 175.600 174.600 0.245 0.000 1.225 191 S CA -0.717 57.659 58.200 0.293 0.000 0.986 191 S CB 0.542 64.062 63.200 0.534 0.000 1.008 191 S HN 0.928 nan 8.310 nan 0.000 0.565 192 I N -0.906 119.743 120.570 0.131 0.000 2.938 192 I HA 0.240 4.425 4.170 0.026 0.000 0.285 192 I C 0.470 176.689 176.117 0.169 0.000 1.182 192 I CA -0.419 60.893 61.300 0.020 0.000 1.388 192 I CB 0.248 38.104 38.000 -0.240 0.000 1.390 192 I HN 0.784 nan 8.210 nan 0.000 0.600 193 H N 4.525 123.610 119.070 0.026 0.000 2.690 193 H HA 0.694 5.265 4.556 0.024 0.000 0.280 193 H C -1.011 174.312 175.328 -0.008 0.000 1.138 193 H CA -0.423 55.662 56.048 0.062 0.000 1.241 193 H CB 0.696 30.471 29.762 0.021 0.000 1.394 193 H HN 0.898 nan 8.280 nan 0.000 0.489 194 A N 4.658 127.392 122.820 -0.143 0.000 2.567 194 A HA 0.362 4.698 4.320 0.026 0.000 0.289 194 A C -1.112 176.448 177.584 -0.040 0.000 1.177 194 A CA -0.821 51.078 52.037 -0.229 0.000 0.694 194 A CB 1.246 20.095 19.000 -0.251 0.000 1.292 194 A HN 0.745 nan 8.150 nan 0.000 0.425 195 H N -0.275 118.821 119.070 0.043 0.000 2.615 195 H HA 0.154 4.726 4.556 0.025 0.000 0.363 195 H C 0.785 176.280 175.328 0.277 0.000 1.148 195 H CA 0.744 56.862 56.048 0.118 0.000 1.401 195 H CB 0.541 30.335 29.762 0.054 0.000 1.461 195 H HN 0.774 nan 8.280 nan 0.000 0.588 196 Y N 2.911 123.392 120.300 0.302 0.000 2.181 196 Y HA -0.361 4.203 4.550 0.023 0.000 0.284 196 Y C 2.329 178.346 175.900 0.196 0.000 1.179 196 Y CA 3.036 61.288 58.100 0.254 0.000 1.179 196 Y CB -0.293 38.258 38.460 0.152 0.000 0.973 196 Y HN 0.719 nan 8.280 nan 0.000 0.519 197 K N 0.100 120.568 120.400 0.114 0.000 2.103 197 K HA -0.192 4.144 4.320 0.026 0.000 0.207 197 K C 1.633 178.146 176.600 -0.145 0.000 1.048 197 K CA 2.012 58.264 56.287 -0.059 0.000 0.930 197 K CB -1.193 31.320 32.500 0.022 0.000 0.716 197 K HN 0.558 nan 8.250 nan 0.000 0.444 198 D N -0.705 119.639 120.400 -0.093 0.000 2.219 198 D HA -0.000 4.655 4.640 0.026 0.000 0.205 198 D C 1.586 177.634 176.300 -0.420 0.000 0.970 198 D CA 0.758 54.616 54.000 -0.237 0.000 0.851 198 D CB -0.244 40.398 40.800 -0.262 0.000 0.943 198 D HN 0.526 nan 8.370 nan 0.000 0.488 199 F N 0.271 119.944 119.950 -0.461 0.000 2.149 199 F HA -0.095 4.450 4.527 0.029 0.000 0.294 199 F C 2.456 177.744 175.800 -0.853 0.000 1.095 199 F CA 0.469 58.013 58.000 -0.760 0.000 1.276 199 F CB -0.609 37.706 39.000 -1.142 0.000 1.023 199 F HN -0.171 nan 8.300 nan 0.000 0.480 200 V N 0.027 119.578 119.914 -0.606 0.000 2.295 200 V HA -0.275 3.860 4.120 0.026 0.000 0.246 200 V C 1.855 177.768 176.094 -0.303 0.000 1.049 200 V CA 2.028 64.061 62.300 -0.444 0.000 1.024 200 V CB -0.659 30.936 31.823 -0.380 0.000 0.648 200 V HN 0.324 nan 8.190 nan 0.000 0.447 201 E N 0.047 120.083 120.200 -0.273 0.000 2.482 201 E HA 0.146 4.511 4.350 0.026 0.000 0.196 201 E C 1.510 177.966 176.600 -0.241 0.000 1.047 201 E CA 0.506 56.779 56.400 -0.212 0.000 0.869 201 E CB -0.100 29.501 29.700 -0.164 0.000 0.836 201 E HN 0.677 nan 8.360 nan 0.000 0.520 202 G N 1.951 110.558 108.800 -0.321 0.000 2.246 202 G HA2 -0.307 3.668 3.960 0.026 0.000 0.273 202 G HA3 -0.307 3.668 3.960 0.026 0.000 0.273 202 G C -0.001 174.708 174.900 -0.318 0.000 1.055 202 G CA 0.323 45.210 45.100 -0.355 0.000 0.851 202 G HN 0.067 nan 8.290 nan 0.000 0.500 203 K N 0.291 120.506 120.400 -0.309 0.000 2.155 203 K HA 0.536 4.872 4.320 0.026 0.000 0.240 203 K C 1.303 177.740 176.600 -0.272 0.000 1.193 203 K CA 0.212 56.352 56.287 -0.245 0.000 1.104 203 K CB 0.583 32.959 32.500 -0.207 0.000 1.558 203 K HN 0.964 nan 8.250 nan 0.000 0.313 204 G N 0.297 108.951 108.800 -0.243 0.000 2.574 204 G HA2 0.490 4.465 3.960 0.026 0.000 0.248 204 G HA3 0.490 4.465 3.960 0.026 0.000 0.248 204 G C 0.874 175.690 174.900 -0.140 0.000 1.422 204 G CA -0.409 44.568 45.100 -0.205 0.000 1.051 204 G HN 0.601 nan 8.290 nan 0.000 0.560 205 I N -4.139 116.347 120.570 -0.140 0.000 4.471 205 I HA 0.483 4.668 4.170 0.026 0.000 0.326 205 I C -0.273 175.738 176.117 -0.177 0.000 1.300 205 I CA -0.377 60.796 61.300 -0.211 0.000 1.237 205 I CB 0.377 38.156 38.000 -0.368 0.000 1.195 205 I HN 0.036 nan 8.210 nan 0.000 0.427 206 F N 3.168 123.191 119.950 0.121 0.000 2.429 206 F HA 0.243 4.785 4.527 0.024 0.000 0.348 206 F C 1.334 177.311 175.800 0.294 0.000 1.109 206 F CA -0.044 58.087 58.000 0.219 0.000 1.232 206 F CB 0.425 39.646 39.000 0.368 0.000 1.157 206 F HN -0.061 nan 8.300 nan 0.000 0.564 207 D N 0.107 120.755 120.400 0.413 0.000 2.234 207 D HA -0.023 4.633 4.640 0.026 0.000 0.205 207 D C 0.567 177.010 176.300 0.237 0.000 0.962 207 D CA 1.054 55.224 54.000 0.282 0.000 0.855 207 D CB 0.193 41.106 40.800 0.188 0.000 0.951 207 D HN 0.447 nan 8.370 nan 0.000 0.500 208 S N -1.777 113.983 115.700 0.099 0.000 2.643 208 S HA 0.244 4.729 4.470 0.026 0.000 0.270 208 S C 0.523 174.645 174.600 -0.798 0.000 1.166 208 S CA -0.850 57.089 58.200 -0.436 0.000 0.815 208 S CB 2.177 65.249 63.200 -0.212 0.000 1.139 208 S HN -0.090 nan 8.310 nan 0.000 0.472 209 E N 0.395 119.805 120.200 -1.317 0.000 2.152 209 E HA -0.151 4.214 4.350 0.026 0.000 0.192 209 E C 1.253 177.713 176.600 -0.232 0.000 0.983 209 E CA 1.498 57.345 56.400 -0.922 0.000 0.818 209 E CB -0.253 28.837 29.700 -1.017 0.000 0.758 209 E HN 0.740 nan 8.360 nan 0.000 0.467 210 D N 0.336 120.612 120.400 -0.206 0.000 2.117 210 D HA -0.214 4.441 4.640 0.026 0.000 0.197 210 D C 1.930 178.216 176.300 -0.022 0.000 0.987 210 D CA 1.373 55.339 54.000 -0.058 0.000 0.829 210 D CB 0.030 40.813 40.800 -0.029 0.000 0.961 210 D HN 0.236 nan 8.370 nan 0.000 0.460 211 E N -1.240 118.952 120.200 -0.013 0.000 2.072 211 E HA -0.172 4.193 4.350 0.026 0.000 0.191 211 E C 1.882 178.345 176.600 -0.227 0.000 0.985 211 E CA 0.656 57.095 56.400 0.065 0.000 0.801 211 E CB -0.259 29.594 29.700 0.255 0.000 0.750 211 E HN 0.429 nan 8.360 nan 0.000 0.452 212 F N 1.355 120.937 119.950 -0.613 0.000 2.069 212 F HA -0.208 4.333 4.527 0.023 0.000 0.298 212 F C 1.832 177.409 175.800 -0.371 0.000 1.113 212 F CA 1.473 58.811 58.000 -1.104 0.000 1.214 212 F CB -0.460 38.180 39.000 -0.600 0.000 0.978 212 F HN -0.016 nan 8.300 nan 0.000 0.474 213 L N 0.182 121.082 121.223 -0.539 0.000 2.017 213 L HA -0.219 4.136 4.340 0.026 0.000 0.208 213 L C 2.286 178.989 176.870 -0.279 0.000 1.073 213 L CA 1.933 56.483 54.840 -0.483 0.000 0.745 213 L CB -0.849 41.148 42.059 -0.102 0.000 0.894 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 D N -1.046 119.269 120.400 -0.142 0.000 2.117 214 D HA -0.270 4.385 4.640 0.026 0.000 0.197 214 D C 2.035 178.269 176.300 -0.111 0.000 0.987 214 D CA 1.134 55.129 54.000 -0.008 0.000 0.829 214 D CB -0.064 40.844 40.800 0.179 0.000 0.961 214 D HN 0.277 nan 8.370 nan 0.000 0.460 215 Y N -0.639 119.340 120.300 -0.536 0.000 2.097 215 Y HA -0.185 4.379 4.550 0.024 0.000 0.282 215 Y C 1.729 177.279 175.900 -0.582 0.000 1.152 215 Y CA 1.855 59.458 58.100 -0.829 0.000 1.136 215 Y CB -0.540 37.340 38.460 -0.967 0.000 0.975 215 Y HN 0.093 nan 8.280 nan 0.000 0.498 216 W N 0.096 121.265 121.300 -0.218 0.000 2.584 216 W HA 0.026 4.707 4.660 0.035 0.000 0.264 216 W C 2.314 178.686 176.519 -0.245 0.000 1.264 216 W CA 0.732 57.900 57.345 -0.294 0.000 1.306 216 W CB -0.097 29.115 29.460 -0.414 0.000 1.110 216 W HN -0.143 nan 8.180 nan 0.000 0.606 217 R N 0.067 120.530 120.500 -0.061 0.000 2.236 217 R HA -0.004 4.351 4.340 0.026 0.000 0.208 217 R C 1.008 177.290 176.300 -0.028 0.000 1.036 217 R CA 0.778 56.857 56.100 -0.036 0.000 1.001 217 R CB -0.191 30.082 30.300 -0.045 0.000 0.896 217 R HN 0.197 nan 8.270 nan 0.000 0.464 218 N N -0.709 117.938 118.700 -0.088 0.000 2.177 218 N HA -0.037 4.718 4.740 0.026 0.000 0.218 218 N C -0.853 174.414 175.510 -0.405 0.000 1.182 218 N CA -0.097 52.857 53.050 -0.160 0.000 0.882 218 N CB 0.673 39.093 38.487 -0.111 0.000 1.052 218 N HN 0.098 nan 8.380 nan 0.000 0.519 219 Y N 2.980 122.929 120.300 -0.586 0.000 2.465 219 Y HA 0.010 4.576 4.550 0.027 0.000 0.331 219 Y C 0.532 176.106 175.900 -0.544 0.000 1.102 219 Y CA 0.035 57.624 58.100 -0.853 0.000 1.358 219 Y CB 0.458 38.340 38.460 -0.963 0.000 1.213 219 Y HN -0.091 nan 8.280 nan 0.000 0.525 220 E N 5.664 125.382 120.200 -0.804 0.000 2.366 220 E HA 0.092 4.458 4.350 0.026 0.000 0.266 220 E C 0.761 177.191 176.600 -0.283 0.000 1.051 220 E CA -0.203 55.926 56.400 -0.450 0.000 0.884 220 E CB 0.955 30.367 29.700 -0.480 0.000 1.006 220 E HN 0.820 nan 8.360 nan 0.000 0.417 221 R N 0.256 120.757 120.500 0.003 0.000 2.115 221 R HA -0.051 4.304 4.340 0.026 0.000 0.230 221 R C 1.122 177.468 176.300 0.077 0.000 1.111 221 R CA 1.273 57.476 56.100 0.172 0.000 0.976 221 R CB -0.093 30.287 30.300 0.133 0.000 0.870 221 R HN 0.600 nan 8.270 nan 0.000 0.445 222 T N -4.447 110.076 114.554 -0.050 0.000 2.916 222 T HA 0.299 4.665 4.350 0.026 0.000 0.292 222 T C 0.805 175.432 174.700 -0.122 0.000 1.064 222 T CA -0.909 61.162 62.100 -0.048 0.000 1.011 222 T CB 2.055 70.906 68.868 -0.030 0.000 1.152 222 T HN -0.196 nan 8.240 nan 0.000 0.510 223 S N 0.528 116.179 115.700 -0.081 0.000 2.370 223 S HA -0.127 4.358 4.470 0.026 0.000 0.226 223 S C 2.802 177.339 174.600 -0.105 0.000 1.033 223 S CA 2.000 60.142 58.200 -0.097 0.000 1.011 223 S CB -1.016 62.158 63.200 -0.045 0.000 0.852 223 S HN 0.924 nan 8.310 nan 0.000 0.457 224 Q N 0.979 120.732 119.800 -0.078 0.000 2.014 224 Q HA -0.094 4.262 4.340 0.026 0.000 0.207 224 Q C 2.643 178.583 176.000 -0.100 0.000 0.993 224 Q CA 2.297 58.057 55.803 -0.071 0.000 0.850 224 Q CB -1.884 26.823 28.738 -0.052 0.000 0.916 224 Q HN 0.690 nan 8.270 nan 0.000 0.417 225 L N 0.555 121.704 121.223 -0.124 0.000 2.083 225 L HA -0.059 4.296 4.340 0.026 0.000 0.209 225 L C 2.682 179.409 176.870 -0.240 0.000 1.083 225 L CA 2.517 57.261 54.840 -0.159 0.000 0.752 225 L CB -1.400 40.562 42.059 -0.160 0.000 0.899 225 L HN 0.647 nan 8.230 nan 0.000 0.433 226 R N -0.137 120.181 120.500 -0.304 0.000 2.115 226 R HA -0.053 4.303 4.340 0.026 0.000 0.230 226 R C 0.884 177.020 176.300 -0.272 0.000 1.111 226 R CA 0.750 56.599 56.100 -0.419 0.000 0.976 226 R CB -0.359 29.635 30.300 -0.510 0.000 0.870 226 R HN 0.670 nan 8.270 nan 0.000 0.445 230 Y N -0.600 119.516 120.300 -0.306 0.000 2.521 230 Y HA 0.532 5.097 4.550 0.025 0.000 0.328 230 Y C -0.798 174.948 175.900 -0.257 0.000 1.151 230 Y CA -0.988 56.987 58.100 -0.209 0.000 1.054 230 Y CB 0.810 39.176 38.460 -0.156 0.000 1.338 230 Y HN 0.178 nan 8.280 nan 0.000 0.453 231 N N 1.343 120.086 118.700 0.072 0.000 2.181 231 N HA 0.084 4.839 4.740 0.026 0.000 0.207 231 N C -1.045 174.616 175.510 0.251 0.000 1.182 231 N CA 0.329 53.401 53.050 0.038 0.000 0.893 231 N CB 0.544 39.033 38.487 0.003 0.000 1.032 231 N HN 0.898 nan 8.380 nan 0.000 0.513 232 N N -1.115 117.786 118.700 0.334 0.000 3.039 232 N HA 0.143 4.898 4.740 0.026 0.000 0.257 232 N C 0.359 176.062 175.510 0.321 0.000 1.497 232 N CA -0.693 52.531 53.050 0.290 0.000 0.861 232 N CB 0.557 39.126 38.487 0.137 0.000 1.479 232 N HN -0.295 nan 8.380 nan 0.000 0.547 233 I N 0.279 120.895 120.570 0.076 0.000 2.208 233 I HA -0.153 4.033 4.170 0.026 0.000 0.245 233 I C 1.578 177.788 176.117 0.155 0.000 1.097 233 I CA 1.708 63.029 61.300 0.036 0.000 1.363 233 I CB -0.635 37.214 38.000 -0.253 0.000 1.051 233 I HN 0.643 nan 8.210 nan 0.000 0.413 234 S N 0.212 115.968 115.700 0.095 0.000 2.356 234 S HA -0.195 4.290 4.470 0.026 0.000 0.223 234 S C 1.836 176.505 174.600 0.115 0.000 1.032 234 S CA 1.559 59.810 58.200 0.085 0.000 1.005 234 S CB -0.404 62.827 63.200 0.051 0.000 0.867 234 S HN 0.566 nan 8.310 nan 0.000 0.449 235 E N -0.185 120.107 120.200 0.154 0.000 2.150 235 E HA -0.161 4.205 4.350 0.026 0.000 0.193 235 E C 1.828 178.542 176.600 0.191 0.000 0.985 235 E CA 1.022 57.529 56.400 0.179 0.000 0.814 235 E CB -0.219 29.603 29.700 0.204 0.000 0.752 235 E HN 0.693 nan 8.360 nan 0.000 0.466 236 Y N 1.887 122.169 120.300 -0.031 0.000 2.163 236 Y HA -0.144 4.423 4.550 0.028 0.000 0.288 236 Y C 2.077 177.979 175.900 0.003 0.000 1.136 236 Y CA 1.482 59.350 58.100 -0.388 0.000 1.147 236 Y CB -0.037 38.090 38.460 -0.555 0.000 0.987 236 Y HN -0.208 nan 8.280 nan 0.000 0.509 237 R N 0.307 120.760 120.500 -0.078 0.000 2.120 237 R HA -0.188 4.168 4.340 0.026 0.000 0.234 237 R C 2.261 178.529 176.300 -0.053 0.000 1.123 237 R CA 1.316 57.343 56.100 -0.123 0.000 0.975 237 R CB -0.474 29.850 30.300 0.040 0.000 0.866 237 R HN 0.489 nan 8.270 nan 0.000 0.446 238 N N 0.035 118.759 118.700 0.040 0.000 2.171 238 N HA -0.180 4.576 4.740 0.026 0.000 0.184 238 N C 1.600 177.209 175.510 0.165 0.000 1.021 238 N CA 0.944 54.067 53.050 0.121 0.000 0.854 238 N CB -0.075 38.487 38.487 0.125 0.000 0.994 238 N HN 0.258 nan 8.380 nan 0.000 0.426 239 W N 2.050 123.307 121.300 -0.070 0.000 2.342 239 W HA -0.100 4.577 4.660 0.028 0.000 0.297 239 W C 1.935 178.364 176.519 -0.150 0.000 1.213 239 W CA 0.819 58.122 57.345 -0.070 0.000 1.251 239 W CB -0.238 29.213 29.460 -0.015 0.000 1.136 239 W HN 0.003 nan 8.180 nan 0.000 0.526 240 I N 0.077 120.513 120.570 -0.224 0.000 2.142 240 I HA -0.308 3.878 4.170 0.026 0.000 0.240 240 I C 2.324 178.282 176.117 -0.264 0.000 1.078 240 I CA 1.811 62.887 61.300 -0.374 0.000 1.343 240 I CB -1.963 35.834 38.000 -0.337 0.000 1.046 240 I HN 0.150 nan 8.210 nan 0.000 0.405 241 Y N 2.610 122.785 120.300 -0.208 0.000 2.165 241 Y HA -0.218 4.347 4.550 0.025 0.000 0.286 241 Y C 2.599 178.404 175.900 -0.159 0.000 1.155 241 Y CA 1.684 59.696 58.100 -0.148 0.000 1.164 241 Y CB -0.438 37.967 38.460 -0.092 0.000 0.978 241 Y HN 0.068 nan 8.280 nan 0.000 0.513 242 R N 0.136 120.395 120.500 -0.402 0.000 2.328 242 R HA 0.063 4.418 4.340 0.026 0.000 0.207 242 R C 1.180 177.209 176.300 -0.452 0.000 1.056 242 R CA 0.791 56.620 56.100 -0.451 0.000 1.016 242 R CB -0.486 29.703 30.300 -0.185 0.000 0.872 242 R HN 0.613 nan 8.270 nan 0.000 0.471 243 G N 1.525 110.033 108.800 -0.486 0.000 2.164 243 G HA2 -0.296 3.679 3.960 0.026 0.000 0.212 243 G HA3 -0.296 3.679 3.960 0.026 0.000 0.212 243 G C -0.172 174.390 174.900 -0.564 0.000 1.031 243 G CA -0.167 44.670 45.100 -0.438 0.000 0.730 243 G HN 0.363 nan 8.290 nan 0.000 0.501 244 R N -1.454 118.464 120.500 -0.971 0.000 3.336 244 R HA -0.215 4.140 4.340 0.026 0.000 0.260 244 R C 0.626 176.372 176.300 -0.922 0.000 1.032 244 R CA 1.890 56.977 56.100 -1.689 0.000 0.693 244 R CB -1.796 27.846 30.300 -1.098 0.000 1.134 244 R HN 1.213 nan 8.270 nan 0.000 0.433 245 K N 0.000 119.995 120.400 -0.676 0.000 2.780 245 K HA 0.000 4.335 4.320 0.026 0.000 0.191 245 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 245 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543