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 1nk1_1_B DATA FIRST_RESID 38 DATA SEQUENCE TIHEFKKSAK TTLIKIDPAL KIKTKKVNTA DQcANRcTRN KGLPFTcKAF DATA SEQUENCE VFDKARKQcL WFPFNSMSSG VKKEFGHEFD LYENKDYIRN cIIGKGRSYK DATA SEQUENCE GTVSITKSGI KcQPWSSMIP HEHSFLPSSY RGKDLQENYc RNPRGEEGGP DATA SEQUENCE WcFTSNPEVR YEVcDIPQcS EV 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.816 174.700 0.193 0.000 1.109 38 T CA 0.000 62.204 62.100 0.173 0.000 1.349 38 T CB 0.000 68.963 68.868 0.159 0.000 0.612 39 I N 2.580 123.290 120.570 0.233 0.000 3.176 39 I HA 0.048 4.220 4.170 0.003 0.000 0.275 39 I C 2.075 178.421 176.117 0.382 0.000 1.298 39 I CA 1.337 62.780 61.300 0.238 0.000 1.445 39 I CB -0.017 38.015 38.000 0.053 0.000 1.075 39 I HN 0.512 nan 8.210 nan 0.000 0.482 40 H N 0.591 119.851 119.070 0.318 0.000 2.512 40 H HA 0.011 4.569 4.556 0.003 0.000 0.279 40 H C 0.600 176.083 175.328 0.257 0.000 0.999 40 H CA 0.578 56.783 56.048 0.261 0.000 1.283 40 H CB -0.514 29.348 29.762 0.167 0.000 1.421 40 H HN 0.573 nan 8.280 nan 0.000 0.554 41 E N 0.525 120.558 120.200 -0.279 0.000 2.304 41 E HA 0.230 4.581 4.350 0.003 0.000 0.212 41 E C -1.040 175.380 176.600 -0.299 0.000 1.185 41 E CA -0.325 55.921 56.400 -0.256 0.000 1.326 41 E CB -0.272 29.175 29.700 -0.422 0.000 1.283 41 E HN 0.218 nan 8.360 nan 0.000 0.440 42 F N 1.079 121.063 119.950 0.057 0.000 2.565 42 F HA 0.298 4.827 4.527 0.003 0.000 0.313 42 F C 0.101 175.956 175.800 0.091 0.000 1.091 42 F CA -1.332 56.726 58.000 0.097 0.000 0.915 42 F CB 1.999 41.101 39.000 0.170 0.000 1.208 42 F HN -0.204 nan 8.300 nan 0.000 0.453 43 K N 3.697 124.217 120.400 0.200 0.000 2.316 43 K HA 0.188 4.510 4.320 0.003 0.000 0.289 43 K C -0.458 176.176 176.600 0.057 0.000 1.070 43 K CA -0.408 55.945 56.287 0.111 0.000 0.928 43 K CB 0.556 33.059 32.500 0.005 0.000 1.039 43 K HN 0.616 nan 8.250 nan 0.000 0.480 44 K N 2.816 123.226 120.400 0.017 0.000 2.183 44 K HA 0.189 4.510 4.320 0.003 0.000 0.274 44 K C -1.265 175.254 176.600 -0.135 0.000 1.009 44 K CA -0.471 55.678 56.287 -0.230 0.000 0.888 44 K CB 1.126 33.440 32.500 -0.311 0.000 1.078 44 K HN 0.530 nan 8.250 nan 0.000 0.459 45 S N 2.529 118.111 115.700 -0.197 0.000 2.718 45 S HA 0.354 4.826 4.470 0.003 0.000 0.294 45 S C -0.431 174.101 174.600 -0.113 0.000 1.157 45 S CA -0.862 57.287 58.200 -0.086 0.000 1.121 45 S CB 1.465 64.644 63.200 -0.034 0.000 1.015 45 S HN 0.768 nan 8.310 nan 0.000 0.479 46 A N 2.851 125.624 122.820 -0.077 0.000 2.448 46 A HA 0.401 4.722 4.320 0.003 0.000 0.239 46 A C 0.740 178.289 177.584 -0.058 0.000 1.080 46 A CA -0.215 51.785 52.037 -0.063 0.000 0.779 46 A CB -0.250 18.739 19.000 -0.018 0.000 1.026 46 A HN 0.894 nan 8.150 nan 0.000 0.499 47 K N -0.517 119.817 120.400 -0.110 0.000 3.071 47 K HA -0.169 4.152 4.320 0.003 0.000 0.262 47 K C -0.374 176.060 176.600 -0.277 0.000 0.977 47 K CA 1.242 57.348 56.287 -0.301 0.000 0.721 47 K CB -2.338 29.913 32.500 -0.415 0.000 1.293 47 K HN 0.745 nan 8.250 nan 0.000 0.475 48 T N -0.668 113.847 114.554 -0.065 0.000 2.883 48 T HA 0.577 4.929 4.350 0.003 0.000 0.301 48 T C -0.566 174.216 174.700 0.138 0.000 1.158 48 T CA -0.540 61.579 62.100 0.033 0.000 1.007 48 T CB 2.658 71.542 68.868 0.027 0.000 1.186 48 T HN 0.221 nan 8.240 nan 0.000 0.499 49 T N 0.806 115.451 114.554 0.153 0.000 2.769 49 T HA 0.719 5.070 4.350 0.003 0.000 0.306 49 T C -1.951 172.774 174.700 0.042 0.000 1.400 49 T CA -0.611 61.548 62.100 0.098 0.000 1.007 49 T CB 0.851 69.747 68.868 0.047 0.000 1.392 49 T HN 0.473 nan 8.240 nan 0.000 0.500 50 L N 2.146 123.334 121.223 -0.058 0.000 2.319 50 L HA 0.755 5.096 4.340 0.003 0.000 0.267 50 L C -0.631 176.131 176.870 -0.181 0.000 1.011 50 L CA -1.151 53.595 54.840 -0.156 0.000 0.818 50 L CB 1.961 43.853 42.059 -0.278 0.000 1.316 50 L HN 0.508 nan 8.230 nan 0.000 0.432 51 I N 0.721 121.198 120.570 -0.154 0.000 2.647 51 I HA 0.406 4.578 4.170 0.003 0.000 0.295 51 I C -0.458 175.538 176.117 -0.202 0.000 1.078 51 I CA -0.836 60.389 61.300 -0.126 0.000 1.048 51 I CB 2.425 40.392 38.000 -0.056 0.000 1.239 51 I HN 0.602 nan 8.210 nan 0.000 0.421 52 K N 3.880 124.172 120.400 -0.180 0.000 2.209 52 K HA 0.629 4.951 4.320 0.003 0.000 0.238 52 K C 0.096 176.602 176.600 -0.156 0.000 1.028 52 K CA -0.387 55.757 56.287 -0.238 0.000 0.935 52 K CB 1.801 34.198 32.500 -0.172 0.000 1.162 52 K HN 0.490 nan 8.250 nan 0.000 0.485 53 I N -0.589 119.885 120.570 -0.161 0.000 4.147 53 I HA -0.033 4.139 4.170 0.003 0.000 0.278 53 I C -0.590 175.479 176.117 -0.080 0.000 1.133 53 I CA -0.155 61.082 61.300 -0.105 0.000 1.317 53 I CB 0.549 38.484 38.000 -0.108 0.000 1.688 53 I HN 0.398 nan 8.210 nan 0.000 0.432 54 D N 4.560 124.903 120.400 -0.096 0.000 2.374 54 D HA 0.114 4.756 4.640 0.003 0.000 0.240 54 D C -1.657 174.618 176.300 -0.041 0.000 1.229 54 D CA -1.506 52.457 54.000 -0.062 0.000 0.895 54 D CB 0.638 41.400 40.800 -0.064 0.000 1.046 54 D HN 0.071 nan 8.370 nan 0.000 0.498 55 P HA -0.326 nan 4.420 nan 0.000 0.222 55 P C 1.250 178.559 177.300 0.015 0.000 1.154 55 P CA 1.641 64.742 63.100 0.002 0.000 0.874 55 P CB 0.281 31.984 31.700 0.006 0.000 0.787 56 A N -0.372 122.454 122.820 0.010 0.000 1.873 56 A HA -0.159 4.162 4.320 0.003 0.000 0.218 56 A C 1.197 178.803 177.584 0.037 0.000 1.193 56 A CA 0.882 52.933 52.037 0.024 0.000 0.629 56 A CB -1.469 17.541 19.000 0.016 0.000 0.826 56 A HN 0.159 nan 8.150 nan 0.000 0.447 57 L N 1.277 122.509 121.223 0.015 0.000 2.700 57 L HA 0.036 4.377 4.340 0.003 0.000 0.272 57 L C 0.180 177.105 176.870 0.090 0.000 1.176 57 L CA 0.732 55.594 54.840 0.037 0.000 0.961 57 L CB -0.441 41.584 42.059 -0.057 0.000 1.249 57 L HN 0.206 nan 8.230 nan 0.000 0.487 58 K N 5.166 125.631 120.400 0.108 0.000 2.123 58 K HA 0.596 4.918 4.320 0.003 0.000 0.259 58 K C -0.225 176.452 176.600 0.129 0.000 0.960 58 K CA -0.621 55.751 56.287 0.141 0.000 0.872 58 K CB 1.925 34.534 32.500 0.182 0.000 1.079 58 K HN 0.450 nan 8.250 nan 0.000 0.440 59 I N 0.931 121.642 120.570 0.235 0.000 3.133 59 I HA 0.428 4.600 4.170 0.003 0.000 0.311 59 I C -0.554 175.794 176.117 0.386 0.000 1.072 59 I CA -1.129 60.347 61.300 0.293 0.000 1.015 59 I CB 1.708 39.885 38.000 0.296 0.000 1.233 59 I HN 0.208 nan 8.210 nan 0.000 0.473 60 K N 1.725 122.358 120.400 0.387 0.000 2.588 60 K HA 0.460 4.782 4.320 0.003 0.000 0.250 60 K C -0.990 175.822 176.600 0.354 0.000 0.972 60 K CA -0.388 56.102 56.287 0.338 0.000 0.821 60 K CB 1.492 34.170 32.500 0.298 0.000 1.249 60 K HN 0.786 nan 8.250 nan 0.000 0.442 61 T N -0.077 114.613 114.554 0.226 0.000 2.910 61 T HA 0.816 5.168 4.350 0.003 0.000 0.287 61 T C -0.992 173.818 174.700 0.183 0.000 1.050 61 T CA -0.839 61.321 62.100 0.100 0.000 1.011 61 T CB 1.843 70.706 68.868 -0.009 0.000 1.195 61 T HN 0.498 nan 8.240 nan 0.000 0.540 62 K N 0.110 120.541 120.400 0.052 0.000 2.622 62 K HA 0.246 4.568 4.320 0.003 0.000 0.263 62 K C -1.393 175.219 176.600 0.020 0.000 0.947 62 K CA -0.703 55.650 56.287 0.110 0.000 0.885 62 K CB 1.599 34.294 32.500 0.325 0.000 1.362 62 K HN 0.640 nan 8.250 nan 0.000 0.413 63 K N 2.231 122.650 120.400 0.032 0.000 2.355 63 K HA 0.387 4.709 4.320 0.003 0.000 0.270 63 K C -0.748 175.879 176.600 0.046 0.000 1.003 63 K CA -0.226 56.078 56.287 0.030 0.000 0.957 63 K CB 1.288 33.805 32.500 0.029 0.000 0.939 63 K HN 0.384 nan 8.250 nan 0.000 0.482 64 V N 1.677 121.629 119.914 0.064 0.000 3.130 64 V HA 0.108 4.229 4.120 0.003 0.000 0.308 64 V C 0.062 176.194 176.094 0.064 0.000 1.413 64 V CA -0.742 61.581 62.300 0.039 0.000 1.053 64 V CB 2.295 34.104 31.823 -0.023 0.000 1.075 64 V HN 0.807 nan 8.190 nan 0.000 0.465 65 N N 0.152 118.850 118.700 -0.003 0.000 2.413 65 N HA 0.116 4.858 4.740 0.003 0.000 0.193 65 N C 0.365 175.864 175.510 -0.019 0.000 1.043 65 N CA 1.302 54.362 53.050 0.017 0.000 0.910 65 N CB 0.211 38.690 38.487 -0.013 0.000 1.111 65 N HN 0.888 nan 8.380 nan 0.000 0.452 66 T N -2.403 112.020 114.554 -0.219 0.000 2.940 66 T HA 0.694 5.045 4.350 0.003 0.000 0.288 66 T C 0.980 175.110 174.700 -0.950 0.000 1.033 66 T CA -0.504 61.342 62.100 -0.422 0.000 1.033 66 T CB 2.171 70.905 68.868 -0.223 0.000 1.079 66 T HN 0.119 nan 8.240 nan 0.000 0.496 67 A N 0.866 122.920 122.820 -1.277 0.000 2.070 67 A HA -0.005 4.316 4.320 0.003 0.000 0.220 67 A C 1.688 178.872 177.584 -0.668 0.000 1.159 67 A CA 1.664 52.958 52.037 -1.238 0.000 0.656 67 A CB -1.156 17.477 19.000 -0.613 0.000 0.800 67 A HN 0.945 nan 8.150 nan 0.000 0.453 68 D N -0.398 119.735 120.400 -0.445 0.000 2.106 68 D HA -0.202 4.439 4.640 0.003 0.000 0.191 68 D C 2.093 178.205 176.300 -0.313 0.000 0.997 68 D CA 1.709 55.538 54.000 -0.285 0.000 0.834 68 D CB -0.253 40.448 40.800 -0.165 0.000 0.956 68 D HN 0.566 nan 8.370 nan 0.000 0.448 69 Q N -0.532 119.080 119.800 -0.314 0.000 2.173 69 Q HA -0.202 4.140 4.340 0.003 0.000 0.208 69 Q C 2.131 177.974 176.000 -0.261 0.000 0.989 69 Q CA 1.374 57.032 55.803 -0.241 0.000 0.872 69 Q CB -0.160 28.455 28.738 -0.205 0.000 0.909 69 Q HN 0.435 nan 8.270 nan 0.000 0.420 70 c N -0.616 117.700 118.600 -0.473 0.000 2.457 70 c HA 0.035 4.607 4.570 0.003 0.000 0.278 70 c C 2.746 176.341 174.090 -0.825 0.000 1.309 70 c CA 0.282 56.253 56.329 -0.596 0.000 1.735 70 c CB -1.189 40.603 42.510 -1.196 0.000 1.992 70 c HN 0.604 nan 8.230 nan 0.000 0.493 71 A N 1.718 124.004 122.820 -0.891 0.000 1.877 71 A HA -0.230 4.092 4.320 0.003 0.000 0.216 71 A C 2.172 179.651 177.584 -0.175 0.000 1.186 71 A CA 2.040 53.725 52.037 -0.588 0.000 0.620 71 A CB -0.909 17.894 19.000 -0.328 0.000 0.822 71 A HN 0.686 nan 8.150 nan 0.000 0.443 72 N N 0.106 118.723 118.700 -0.139 0.000 2.018 72 N HA -0.256 4.485 4.740 0.003 0.000 0.196 72 N C 2.041 177.500 175.510 -0.086 0.000 1.043 72 N CA 2.038 55.052 53.050 -0.061 0.000 0.856 72 N CB -0.423 38.020 38.487 -0.075 0.000 1.042 72 N HN 0.568 nan 8.380 nan 0.000 0.423 73 R N 0.275 120.679 120.500 -0.159 0.000 2.127 73 R HA -0.128 4.213 4.340 0.003 0.000 0.238 73 R C 2.723 178.846 176.300 -0.295 0.000 1.134 73 R CA 1.590 57.521 56.100 -0.281 0.000 0.975 73 R CB -0.688 29.329 30.300 -0.471 0.000 0.865 73 R HN 0.459 nan 8.270 nan 0.000 0.447 74 c N -0.104 118.410 118.600 -0.143 0.000 2.473 74 c HA -0.053 4.518 4.570 0.003 0.000 0.279 74 c C 2.571 176.747 174.090 0.143 0.000 1.250 74 c CA 1.611 57.972 56.329 0.053 0.000 1.713 74 c CB -0.920 41.789 42.510 0.330 0.000 2.066 74 c HN 0.596 nan 8.230 nan 0.000 0.474 75 T N 0.562 115.268 114.554 0.253 0.000 2.624 75 T HA -0.221 4.130 4.350 0.003 0.000 0.268 75 T C 1.921 176.664 174.700 0.072 0.000 1.041 75 T CA 1.868 64.094 62.100 0.210 0.000 1.159 75 T CB -0.388 68.606 68.868 0.210 0.000 0.863 75 T HN 0.602 nan 8.240 nan 0.000 0.434 76 R N 0.879 121.383 120.500 0.007 0.000 2.189 76 R HA 0.057 4.398 4.340 0.003 0.000 0.223 76 R C 1.051 177.307 176.300 -0.073 0.000 1.092 76 R CA 0.339 56.415 56.100 -0.039 0.000 0.989 76 R CB -0.191 30.067 30.300 -0.070 0.000 0.876 76 R HN 0.367 nan 8.270 nan 0.000 0.457 77 N N 1.324 119.963 118.700 -0.101 0.000 2.714 77 N HA -0.180 4.561 4.740 0.003 0.000 0.250 77 N C -0.475 174.909 175.510 -0.210 0.000 1.117 77 N CA 1.340 54.302 53.050 -0.147 0.000 0.719 77 N CB -0.503 37.945 38.487 -0.066 0.000 1.081 77 N HN 0.465 nan 8.380 nan 0.000 0.557 78 K N -0.468 119.792 120.400 -0.234 0.000 2.202 78 K HA 0.322 4.643 4.320 0.003 0.000 0.238 78 K C 1.140 177.551 176.600 -0.314 0.000 1.070 78 K CA 0.353 56.501 56.287 -0.232 0.000 0.859 78 K CB -0.145 32.230 32.500 -0.209 0.000 1.140 78 K HN -0.004 nan 8.250 nan 0.000 0.515 79 G N 0.568 109.206 108.800 -0.269 0.000 2.042 79 G HA2 -0.190 3.771 3.960 0.003 0.000 0.249 79 G HA3 -0.190 3.771 3.960 0.003 0.000 0.249 79 G C -0.608 174.056 174.900 -0.393 0.000 0.736 79 G CA 0.694 45.622 45.100 -0.286 0.000 0.950 79 G HN 0.372 nan 8.290 nan 0.000 0.402 80 L N 0.411 121.373 121.223 -0.435 0.000 2.436 80 L HA 0.324 4.665 4.340 0.003 0.000 0.268 80 L C -1.902 174.598 176.870 -0.616 0.000 0.974 80 L CA -2.164 52.279 54.840 -0.662 0.000 0.826 80 L CB 2.928 44.494 42.059 -0.822 0.000 1.291 80 L HN -0.070 nan 8.230 nan 0.000 0.406 81 P HA 0.123 nan 4.420 nan 0.000 0.259 81 P C -0.922 176.284 177.300 -0.155 0.000 1.480 81 P CA 0.336 63.256 63.100 -0.300 0.000 0.842 81 P CB -0.374 31.264 31.700 -0.103 0.000 1.513 82 F N -5.322 114.612 119.950 -0.028 0.000 3.332 82 F HA 0.431 4.960 4.527 0.003 0.000 0.327 82 F C -1.104 174.677 175.800 -0.032 0.000 1.128 82 F CA -1.408 56.585 58.000 -0.012 0.000 0.854 82 F CB -0.180 38.826 39.000 0.011 0.000 1.500 82 F HN -0.507 nan 8.300 nan 0.000 0.485 83 T N 1.007 115.799 114.554 0.397 0.000 2.728 83 T HA 0.311 4.662 4.350 0.003 0.000 0.296 83 T C -0.546 174.263 174.700 0.183 0.000 0.940 83 T CA -0.282 61.931 62.100 0.187 0.000 1.013 83 T CB 0.552 69.464 68.868 0.073 0.000 0.912 83 T HN 0.864 nan 8.240 nan 0.000 0.484 84 c N 5.983 124.677 118.600 0.157 0.000 2.492 84 c HA 0.207 4.779 4.570 0.003 0.000 0.362 84 c C 1.461 175.540 174.090 -0.018 0.000 1.207 84 c CA -0.515 55.920 56.329 0.177 0.000 1.626 84 c CB -1.704 40.942 42.510 0.226 0.000 2.239 84 c HN 0.893 nan 8.230 nan 0.000 0.547 85 K N 3.958 124.253 120.400 -0.175 0.000 2.358 85 K HA 0.495 4.817 4.320 0.003 0.000 0.197 85 K C 0.240 176.864 176.600 0.040 0.000 1.025 85 K CA 0.157 56.271 56.287 -0.289 0.000 1.104 85 K CB 0.326 32.529 32.500 -0.495 0.000 0.855 85 K HN 0.655 nan 8.250 nan 0.000 0.531 86 A N 1.446 124.355 122.820 0.150 0.000 2.549 86 A HA 0.597 4.919 4.320 0.003 0.000 0.291 86 A C -1.935 175.806 177.584 0.262 0.000 1.034 86 A CA -1.055 51.107 52.037 0.209 0.000 0.655 86 A CB 0.660 19.748 19.000 0.147 0.000 1.299 86 A HN 0.252 nan 8.150 nan 0.000 0.427 87 F N -1.330 118.674 119.950 0.090 0.000 2.703 87 F HA 0.762 5.290 4.527 0.003 0.000 0.308 87 F C -1.661 174.112 175.800 -0.044 0.000 1.126 87 F CA -1.039 56.843 58.000 -0.197 0.000 0.959 87 F CB 0.730 39.522 39.000 -0.345 0.000 1.297 87 F HN 0.573 nan 8.300 nan 0.000 0.441 88 V N 2.581 122.522 119.914 0.044 0.000 2.815 88 V HA 0.606 4.727 4.120 0.003 0.000 0.314 88 V C -1.477 174.712 176.094 0.158 0.000 1.064 88 V CA -0.711 61.653 62.300 0.105 0.000 0.952 88 V CB 2.043 33.868 31.823 0.004 0.000 1.020 88 V HN 0.765 nan 8.190 nan 0.000 0.439 89 F N 2.867 122.861 119.950 0.073 0.000 2.499 89 F HA 0.506 5.035 4.527 0.002 0.000 0.333 89 F C -0.265 175.557 175.800 0.038 0.000 1.138 89 F CA -1.361 56.644 58.000 0.009 0.000 0.945 89 F CB 1.292 40.344 39.000 0.087 0.000 1.181 89 F HN 0.516 nan 8.300 nan 0.000 0.435 90 D N 5.934 125.994 120.400 -0.566 0.000 2.374 90 D HA 0.119 4.761 4.640 0.003 0.000 0.240 90 D C 0.859 176.646 176.300 -0.854 0.000 1.229 90 D CA 0.210 53.963 54.000 -0.413 0.000 0.895 90 D CB 0.910 41.576 40.800 -0.223 0.000 1.046 90 D HN 0.683 nan 8.370 nan 0.000 0.498 91 K N 2.010 121.994 120.400 -0.694 0.000 2.283 91 K HA -0.087 4.234 4.320 0.003 0.000 0.202 91 K C 1.619 178.061 176.600 -0.264 0.000 1.048 91 K CA 0.797 56.746 56.287 -0.562 0.000 0.948 91 K CB 0.282 32.662 32.500 -0.201 0.000 0.742 91 K HN 0.348 nan 8.250 nan 0.000 0.458 92 A N 1.707 124.415 122.820 -0.187 0.000 1.843 92 A HA -0.083 4.239 4.320 0.003 0.000 0.213 92 A C 1.643 179.180 177.584 -0.078 0.000 1.202 92 A CA 0.831 52.811 52.037 -0.094 0.000 0.607 92 A CB -0.145 18.811 19.000 -0.074 0.000 0.847 92 A HN 0.188 nan 8.150 nan 0.000 0.445 93 R N 0.124 120.574 120.500 -0.084 0.000 2.449 93 R HA 0.146 4.488 4.340 0.003 0.000 0.262 93 R C -0.455 175.802 176.300 -0.072 0.000 1.006 93 R CA -0.188 55.879 56.100 -0.056 0.000 1.104 93 R CB 0.076 30.359 30.300 -0.029 0.000 1.206 93 R HN 0.257 nan 8.270 nan 0.000 0.538 94 K N 1.494 121.817 120.400 -0.128 0.000 3.264 94 K HA -0.265 4.056 4.320 0.003 0.000 0.267 94 K C -0.336 176.334 176.600 0.117 0.000 0.886 94 K CA 1.055 57.338 56.287 -0.007 0.000 0.665 94 K CB -1.217 31.357 32.500 0.123 0.000 1.447 94 K HN 0.538 nan 8.250 nan 0.000 0.464 95 Q N -0.620 119.151 119.800 -0.048 0.000 2.301 95 Q HA 0.370 4.712 4.340 0.003 0.000 0.267 95 Q C -0.734 175.238 176.000 -0.047 0.000 1.035 95 Q CA -0.745 55.038 55.803 -0.035 0.000 0.856 95 Q CB 1.900 30.573 28.738 -0.109 0.000 1.337 95 Q HN 0.391 nan 8.270 nan 0.000 0.450 96 c N 2.765 121.191 118.600 -0.291 0.000 2.376 96 c HA 0.598 5.169 4.570 0.003 0.000 0.335 96 c C -0.453 173.090 174.090 -0.912 0.000 1.229 96 c CA -0.694 55.191 56.329 -0.739 0.000 1.867 96 c CB -0.021 41.554 42.510 -1.559 0.000 2.319 96 c HN 0.614 nan 8.230 nan 0.000 0.515 97 L N 2.820 123.504 121.223 -0.899 0.000 2.442 97 L HA 0.346 4.688 4.340 0.003 0.000 0.261 97 L C -0.789 175.376 176.870 -1.174 0.000 1.000 97 L CA -0.226 54.096 54.840 -0.863 0.000 0.882 97 L CB 0.431 42.098 42.059 -0.653 0.000 1.207 97 L HN 0.657 nan 8.230 nan 0.000 0.443 98 W N 2.942 123.909 121.300 -0.554 0.000 2.322 98 W HA 0.433 5.094 4.660 0.002 0.000 0.307 98 W C -0.541 175.666 176.519 -0.520 0.000 1.220 98 W CA -0.329 56.789 57.345 -0.378 0.000 1.210 98 W CB 1.095 30.518 29.460 -0.061 0.000 1.223 98 W HN 0.217 nan 8.180 nan 0.000 0.511 99 F N 3.102 123.023 119.950 -0.049 0.000 2.522 99 F HA 0.345 4.874 4.527 0.003 0.000 0.324 99 F C -1.572 173.716 175.800 -0.854 0.000 1.077 99 F CA -3.210 54.362 58.000 -0.713 0.000 0.944 99 F CB 1.202 39.420 39.000 -1.303 0.000 1.175 99 F HN 0.035 nan 8.300 nan 0.000 0.468 100 P HA 0.215 nan 4.420 nan 0.000 0.227 100 P C -1.237 175.904 177.300 -0.265 0.000 1.801 100 P CA 0.100 62.825 63.100 -0.626 0.000 0.971 100 P CB -0.305 30.930 31.700 -0.775 0.000 1.653 101 F N -2.215 117.688 119.950 -0.078 0.000 2.890 101 F HA 0.503 5.032 4.527 0.002 0.000 0.326 101 F C -1.513 174.279 175.800 -0.014 0.000 1.143 101 F CA -1.534 56.429 58.000 -0.062 0.000 0.906 101 F CB -0.138 38.806 39.000 -0.093 0.000 1.303 101 F HN -0.140 nan 8.300 nan 0.000 0.447 102 N N -0.864 118.013 118.700 0.295 0.000 3.002 102 N HA 0.459 5.200 4.740 0.003 0.000 0.331 102 N C 0.449 176.080 175.510 0.202 0.000 1.384 102 N CA -0.232 52.940 53.050 0.203 0.000 0.780 102 N CB 0.610 39.173 38.487 0.127 0.000 1.492 102 N HN 0.828 nan 8.380 nan 0.000 0.608 103 S N -1.189 114.573 115.700 0.104 0.000 2.500 103 S HA -0.126 4.345 4.470 0.003 0.000 0.239 103 S C 1.014 175.628 174.600 0.022 0.000 0.989 103 S CA 0.889 59.117 58.200 0.048 0.000 0.951 103 S CB -0.700 62.517 63.200 0.027 0.000 0.759 103 S HN 0.565 nan 8.310 nan 0.000 0.523 104 M N 1.425 121.047 119.600 0.037 0.000 2.356 104 M HA 0.331 4.813 4.480 0.003 0.000 0.262 104 M C 0.143 176.451 176.300 0.015 0.000 1.097 104 M CA -0.078 55.233 55.300 0.017 0.000 0.991 104 M CB 0.677 33.290 32.600 0.021 0.000 1.450 104 M HN 0.007 nan 8.290 nan 0.000 0.495 105 S N 1.354 117.066 115.700 0.020 0.000 2.549 105 S HA 0.204 4.675 4.470 0.003 0.000 0.279 105 S C 0.502 175.048 174.600 -0.089 0.000 1.321 105 S CA -0.604 57.590 58.200 -0.011 0.000 1.054 105 S CB 0.518 63.720 63.200 0.003 0.000 0.899 105 S HN 0.525 nan 8.310 nan 0.000 0.497 106 S N 2.338 117.995 115.700 -0.072 0.000 2.531 106 S HA 0.491 4.963 4.470 0.003 0.000 0.279 106 S C 1.135 175.654 174.600 -0.135 0.000 1.305 106 S CA -0.025 58.126 58.200 -0.083 0.000 1.058 106 S CB 0.376 63.547 63.200 -0.048 0.000 0.899 106 S HN 1.537 nan 8.310 nan 0.000 0.493 107 G N 0.966 109.684 108.800 -0.136 0.000 2.141 107 G HA2 -0.126 3.835 3.960 0.003 0.000 0.231 107 G HA3 -0.126 3.835 3.960 0.003 0.000 0.231 107 G C -0.031 174.724 174.900 -0.241 0.000 0.984 107 G CA 0.073 45.076 45.100 -0.162 0.000 0.660 107 G HN 2.211 nan 8.290 nan 0.000 0.525 108 V N -2.536 117.218 119.914 -0.265 0.000 2.760 108 V HA 0.905 5.026 4.120 0.003 0.000 0.309 108 V C -0.495 175.482 176.094 -0.195 0.000 1.077 108 V CA -1.168 60.935 62.300 -0.328 0.000 0.910 108 V CB 1.843 33.296 31.823 -0.617 0.000 1.008 108 V HN 0.307 nan 8.190 nan 0.000 0.424 109 K N 3.646 123.956 120.400 -0.149 0.000 2.281 109 K HA 0.635 4.957 4.320 0.003 0.000 0.242 109 K C -0.943 175.619 176.600 -0.064 0.000 0.971 109 K CA -1.023 55.215 56.287 -0.083 0.000 0.834 109 K CB 2.757 35.223 32.500 -0.056 0.000 1.181 109 K HN 0.933 nan 8.250 nan 0.000 0.435 110 K N 0.437 120.824 120.400 -0.022 0.000 2.139 110 K HA 0.339 4.661 4.320 0.003 0.000 0.243 110 K C -0.735 175.894 176.600 0.048 0.000 0.983 110 K CA -0.805 55.487 56.287 0.008 0.000 0.890 110 K CB 1.659 34.173 32.500 0.024 0.000 1.090 110 K HN 0.700 nan 8.250 nan 0.000 0.445 111 E N 1.671 121.924 120.200 0.088 0.000 2.367 111 E HA 0.264 4.616 4.350 0.003 0.000 0.273 111 E C -1.518 175.190 176.600 0.180 0.000 0.903 111 E CA -0.997 55.483 56.400 0.134 0.000 0.764 111 E CB 1.176 30.952 29.700 0.126 0.000 1.252 111 E HN 0.529 nan 8.360 nan 0.000 0.446 112 F N 1.426 121.398 119.950 0.036 0.000 2.418 112 F HA 0.560 5.088 4.527 0.002 0.000 0.341 112 F C 0.258 175.997 175.800 -0.102 0.000 1.120 112 F CA 1.235 59.236 58.000 0.001 0.000 1.232 112 F CB 1.407 40.407 39.000 0.001 0.000 1.175 112 F HN 0.559 nan 8.300 nan 0.000 0.569 113 G N 5.046 113.146 108.800 -1.166 0.000 2.193 113 G HA2 0.119 4.081 3.960 0.003 0.000 0.305 113 G HA3 0.119 4.081 3.960 0.003 0.000 0.305 113 G C -0.185 173.985 174.900 -1.217 0.000 1.427 113 G CA -0.493 43.854 45.100 -1.254 0.000 1.137 113 G HN 0.830 nan 8.290 nan 0.000 0.576 114 H N 2.007 120.588 119.070 -0.815 0.000 2.387 114 H HA -0.138 4.420 4.556 0.002 0.000 0.299 114 H C 1.932 177.053 175.328 -0.344 0.000 1.099 114 H CA 1.489 57.262 56.048 -0.458 0.000 1.315 114 H CB -0.099 29.543 29.762 -0.200 0.000 1.380 114 H HN 0.633 nan 8.280 nan 0.000 0.513 115 E N 1.380 121.193 120.200 -0.646 0.000 2.409 115 E HA -0.077 4.274 4.350 0.003 0.000 0.198 115 E C -0.236 176.270 176.600 -0.157 0.000 1.024 115 E CA 0.156 56.329 56.400 -0.378 0.000 0.861 115 E CB -0.197 29.253 29.700 -0.415 0.000 0.788 115 E HN 0.200 nan 8.360 nan 0.000 0.521 116 F N 1.247 121.024 119.950 -0.288 0.000 2.440 116 F HA 0.496 5.024 4.527 0.002 0.000 0.328 116 F C 0.116 175.833 175.800 -0.139 0.000 1.070 116 F CA -1.780 56.098 58.000 -0.203 0.000 1.011 116 F CB 0.971 39.860 39.000 -0.184 0.000 1.226 116 F HN -0.242 nan 8.300 nan 0.000 0.491 117 D N 1.531 122.035 120.400 0.173 0.000 2.855 117 D HA 0.297 4.938 4.640 0.003 0.000 0.241 117 D C -1.456 174.842 176.300 -0.002 0.000 1.277 117 D CA -0.288 53.745 54.000 0.056 0.000 0.918 117 D CB 2.439 43.353 40.800 0.192 0.000 1.462 117 D HN 0.328 nan 8.370 nan 0.000 0.559 118 L N 3.502 124.619 121.223 -0.176 0.000 2.275 118 L HA 0.465 4.806 4.340 0.003 0.000 0.288 118 L C -1.581 175.036 176.870 -0.420 0.000 1.046 118 L CA -0.248 54.494 54.840 -0.163 0.000 0.805 118 L CB 0.413 42.438 42.059 -0.056 0.000 1.193 118 L HN 0.225 nan 8.230 nan 0.000 0.426 119 Y N 3.332 123.388 120.300 -0.406 0.000 2.338 119 Y HA 0.494 5.046 4.550 0.002 0.000 0.328 119 Y C -0.203 175.561 175.900 -0.226 0.000 0.965 119 Y CA -0.717 57.099 58.100 -0.473 0.000 1.208 119 Y CB 1.208 38.945 38.460 -1.205 0.000 1.132 119 Y HN 0.564 nan 8.280 nan 0.000 0.469 120 E N 1.798 122.099 120.200 0.169 0.000 2.191 120 E HA 0.187 4.539 4.350 0.003 0.000 0.278 120 E C -0.651 176.127 176.600 0.297 0.000 0.972 120 E CA -1.064 55.465 56.400 0.215 0.000 0.804 120 E CB 1.082 30.845 29.700 0.105 0.000 1.110 120 E HN 0.366 nan 8.360 nan 0.000 0.394 121 N N 2.700 121.561 118.700 0.269 0.000 2.416 121 N HA -0.035 4.707 4.740 0.003 0.000 0.265 121 N C 0.416 175.955 175.510 0.049 0.000 1.195 121 N CA 0.358 53.433 53.050 0.043 0.000 0.943 121 N CB 0.557 39.159 38.487 0.191 0.000 1.115 121 N HN 0.440 nan 8.380 nan 0.000 0.481 122 K N 1.805 122.148 120.400 -0.095 0.000 2.228 122 K HA -0.164 4.157 4.320 0.003 0.000 0.205 122 K C 0.330 176.907 176.600 -0.039 0.000 1.045 122 K CA 1.135 57.385 56.287 -0.063 0.000 0.931 122 K CB 0.206 32.644 32.500 -0.103 0.000 0.727 122 K HN 0.526 nan 8.250 nan 0.000 0.458 123 D N -0.679 119.700 120.400 -0.034 0.000 2.392 123 D HA -0.097 4.544 4.640 0.003 0.000 0.228 123 D C 0.293 176.365 176.300 -0.380 0.000 1.003 123 D CA 1.027 54.922 54.000 -0.174 0.000 0.917 123 D CB 0.155 40.841 40.800 -0.190 0.000 0.890 123 D HN 0.306 nan 8.370 nan 0.000 0.532 124 Y N -0.759 119.533 120.300 -0.013 0.000 2.675 124 Y HA 0.341 4.893 4.550 0.002 0.000 0.248 124 Y C 0.317 176.221 175.900 0.006 0.000 1.161 124 Y CA -0.349 57.759 58.100 0.012 0.000 1.203 124 Y CB 0.901 39.384 38.460 0.039 0.000 1.262 124 Y HN -0.196 nan 8.280 nan 0.000 0.544 125 I N 1.311 121.922 120.570 0.069 0.000 2.382 125 I HA 0.271 4.443 4.170 0.003 0.000 0.285 125 I C 0.201 176.313 176.117 -0.009 0.000 1.007 125 I CA -0.960 60.350 61.300 0.017 0.000 1.142 125 I CB 1.309 39.288 38.000 -0.035 0.000 1.289 125 I HN -0.002 nan 8.210 nan 0.000 0.453 126 R N 4.989 125.495 120.500 0.010 0.000 2.526 126 R HA -0.138 4.203 4.340 0.003 0.000 0.319 126 R C 0.892 177.237 176.300 0.075 0.000 0.888 126 R CA 0.407 56.525 56.100 0.031 0.000 1.127 126 R CB 0.293 30.622 30.300 0.049 0.000 0.888 126 R HN 0.718 nan 8.270 nan 0.000 0.410 127 N N 3.375 122.120 118.700 0.074 0.000 2.270 127 N HA 0.001 4.742 4.740 0.003 0.000 0.198 127 N C -0.154 175.441 175.510 0.142 0.000 1.117 127 N CA -0.174 52.964 53.050 0.146 0.000 0.845 127 N CB -0.174 38.352 38.487 0.064 0.000 0.980 127 N HN 0.494 nan 8.380 nan 0.000 0.486 128 c N -1.074 117.581 118.600 0.093 0.000 2.630 128 c HA 0.771 5.342 4.570 0.003 0.000 0.346 128 c C 0.232 174.335 174.090 0.021 0.000 1.245 128 c CA -1.659 54.680 56.329 0.016 0.000 1.804 128 c CB 0.114 42.623 42.510 -0.001 0.000 2.279 128 c HN 0.163 nan 8.230 nan 0.000 0.498 129 I N 1.293 121.829 120.570 -0.057 0.000 2.392 129 I HA 0.449 4.620 4.170 0.003 0.000 0.295 129 I C -0.277 175.833 176.117 -0.011 0.000 0.985 129 I CA -0.420 60.850 61.300 -0.050 0.000 1.221 129 I CB 1.289 39.206 38.000 -0.139 0.000 1.366 129 I HN 0.572 nan 8.210 nan 0.000 0.467 130 I N 5.687 126.268 120.570 0.017 0.000 2.355 130 I HA 0.420 4.591 4.170 0.003 0.000 0.288 130 I C 0.858 176.985 176.117 0.017 0.000 0.999 130 I CA 0.122 61.433 61.300 0.018 0.000 1.163 130 I CB 1.080 39.096 38.000 0.028 0.000 1.316 130 I HN 0.903 nan 8.210 nan 0.000 0.454 131 G N 6.629 115.434 108.800 0.009 0.000 2.543 131 G HA2 -0.292 3.670 3.960 0.003 0.000 0.286 131 G HA3 -0.292 3.670 3.960 0.003 0.000 0.286 131 G C 0.790 175.697 174.900 0.012 0.000 1.153 131 G CA -0.108 44.999 45.100 0.012 0.000 0.968 131 G HN 0.498 nan 8.290 nan 0.000 0.544 132 K N 2.321 122.736 120.400 0.024 0.000 2.459 132 K HA 0.328 4.650 4.320 0.003 0.000 0.193 132 K C 1.659 178.283 176.600 0.040 0.000 1.030 132 K CA 1.334 57.640 56.287 0.032 0.000 1.026 132 K CB -0.485 32.041 32.500 0.042 0.000 0.809 132 K HN 2.163 nan 8.250 nan 0.000 0.504 133 G N 2.182 111.006 108.800 0.040 0.000 2.289 133 G HA2 -0.310 3.651 3.960 0.003 0.000 0.280 133 G HA3 -0.310 3.651 3.960 0.003 0.000 0.280 133 G C 0.610 175.569 174.900 0.098 0.000 1.089 133 G CA 0.334 45.470 45.100 0.059 0.000 0.939 133 G HN 0.337 nan 8.290 nan 0.000 0.499 134 R N 0.020 120.569 120.500 0.081 0.000 2.200 134 R HA 0.057 4.398 4.340 0.003 0.000 0.208 134 R C 2.283 178.623 176.300 0.066 0.000 1.033 134 R CA 1.343 57.488 56.100 0.074 0.000 1.000 134 R CB 0.024 30.362 30.300 0.063 0.000 0.906 134 R HN 0.689 nan 8.270 nan 0.000 0.462 135 S N -0.831 114.914 115.700 0.075 0.000 2.575 135 S HA 0.057 4.528 4.470 0.003 0.000 0.237 135 S C -0.158 174.487 174.600 0.076 0.000 0.975 135 S CA -0.712 57.521 58.200 0.055 0.000 0.960 135 S CB -0.189 63.037 63.200 0.044 0.000 0.822 135 S HN 0.228 nan 8.310 nan 0.000 0.472 136 Y N 3.414 123.701 120.300 -0.021 0.000 2.496 136 Y HA 0.354 4.905 4.550 0.002 0.000 0.334 136 Y C 0.668 176.538 175.900 -0.050 0.000 1.080 136 Y CA -0.479 57.602 58.100 -0.032 0.000 1.355 136 Y CB 0.546 38.989 38.460 -0.027 0.000 1.193 136 Y HN 0.076 nan 8.280 nan 0.000 0.523 137 K N 4.950 124.991 120.400 -0.599 0.000 2.506 137 K HA 0.240 4.561 4.320 0.003 0.000 0.204 137 K C 0.650 176.777 176.600 -0.789 0.000 1.045 137 K CA 0.146 56.100 56.287 -0.556 0.000 1.074 137 K CB 0.778 33.120 32.500 -0.264 0.000 0.842 137 K HN 0.852 nan 8.250 nan 0.000 0.514 138 G N 1.238 109.174 108.800 -1.440 0.000 2.684 138 G HA2 0.032 3.993 3.960 0.003 0.000 0.255 138 G HA3 0.032 3.993 3.960 0.003 0.000 0.255 138 G C 0.765 175.249 174.900 -0.694 0.000 1.219 138 G CA -0.097 44.478 45.100 -0.876 0.000 0.901 138 G HN 0.154 nan 8.290 nan 0.000 0.548 139 T N -2.232 112.095 114.554 -0.379 0.000 3.145 139 T HA 0.226 4.578 4.350 0.003 0.000 0.255 139 T C 0.590 175.285 174.700 -0.009 0.000 1.039 139 T CA -0.404 61.438 62.100 -0.431 0.000 0.928 139 T CB 0.036 68.739 68.868 -0.275 0.000 1.029 139 T HN 0.207 nan 8.240 nan 0.000 0.554 140 V N 3.554 123.546 119.914 0.130 0.000 2.540 140 V HA 0.226 4.348 4.120 0.003 0.000 0.297 140 V C 0.914 177.136 176.094 0.214 0.000 1.024 140 V CA 0.246 62.652 62.300 0.177 0.000 1.105 140 V CB 0.401 32.327 31.823 0.173 0.000 0.938 140 V HN 0.720 nan 8.190 nan 0.000 0.482 141 S N 4.582 120.388 115.700 0.175 0.000 2.751 141 S HA 0.571 5.042 4.470 0.003 0.000 0.247 141 S C -0.425 174.215 174.600 0.066 0.000 1.103 141 S CA -0.430 57.856 58.200 0.145 0.000 1.090 141 S CB -0.184 63.116 63.200 0.167 0.000 0.928 141 S HN 0.493 nan 8.310 nan 0.000 0.502 142 I N 1.853 122.455 120.570 0.054 0.000 2.644 142 I HA 0.320 4.492 4.170 0.003 0.000 0.291 142 I C 0.275 176.403 176.117 0.017 0.000 1.180 142 I CA -0.768 60.549 61.300 0.028 0.000 1.040 142 I CB 2.531 40.550 38.000 0.031 0.000 1.255 142 I HN 0.273 nan 8.210 nan 0.000 0.422 143 T N 1.113 115.669 114.554 0.004 0.000 2.748 143 T HA 0.081 4.432 4.350 0.003 0.000 0.304 143 T C 1.205 175.900 174.700 -0.007 0.000 1.041 143 T CA -0.350 61.748 62.100 -0.003 0.000 1.033 143 T CB 1.138 69.999 68.868 -0.012 0.000 0.995 143 T HN 0.852 nan 8.240 nan 0.000 0.536 144 K N 0.495 120.885 120.400 -0.016 0.000 2.152 144 K HA -0.162 4.160 4.320 0.003 0.000 0.206 144 K C 1.871 178.460 176.600 -0.019 0.000 1.048 144 K CA 2.033 58.307 56.287 -0.020 0.000 0.933 144 K CB -0.707 31.776 32.500 -0.030 0.000 0.721 144 K HN 0.710 nan 8.250 nan 0.000 0.447 145 S N -0.784 114.903 115.700 -0.021 0.000 2.593 145 S HA 0.218 4.689 4.470 0.003 0.000 0.217 145 S C 1.142 175.737 174.600 -0.007 0.000 0.966 145 S CA 0.198 58.388 58.200 -0.016 0.000 0.914 145 S CB 0.205 63.393 63.200 -0.021 0.000 0.776 145 S HN 0.604 nan 8.310 nan 0.000 0.523 146 G N 1.914 110.712 108.800 -0.003 0.000 2.131 146 G HA2 -0.203 3.759 3.960 0.003 0.000 0.223 146 G HA3 -0.203 3.759 3.960 0.003 0.000 0.223 146 G C -0.053 174.851 174.900 0.007 0.000 0.990 146 G CA -0.021 45.081 45.100 0.003 0.000 0.671 146 G HN 0.921 nan 8.290 nan 0.000 0.521 147 I N -1.825 118.749 120.570 0.007 0.000 2.359 147 I HA 0.660 4.831 4.170 0.003 0.000 0.294 147 I C 0.460 176.584 176.117 0.012 0.000 0.987 147 I CA -1.240 60.068 61.300 0.012 0.000 1.225 147 I CB 1.455 39.465 38.000 0.018 0.000 1.366 147 I HN 0.056 nan 8.210 nan 0.000 0.466 148 K N 4.997 125.406 120.400 0.014 0.000 2.527 148 K HA 0.092 4.414 4.320 0.003 0.000 0.278 148 K C -0.678 175.919 176.600 -0.005 0.000 0.981 148 K CA -0.159 56.133 56.287 0.009 0.000 1.009 148 K CB 0.472 32.978 32.500 0.010 0.000 0.895 148 K HN 0.798 nan 8.250 nan 0.000 0.493 149 c N 3.407 121.989 118.600 -0.031 0.000 2.539 149 c HA 0.143 4.715 4.570 0.003 0.000 0.392 149 c C 0.264 174.285 174.090 -0.116 0.000 1.269 149 c CA -0.508 55.765 56.329 -0.092 0.000 2.250 149 c CB 0.682 43.107 42.510 -0.142 0.000 2.584 149 c HN 0.824 nan 8.230 nan 0.000 0.589 150 Q N 3.523 123.239 119.800 -0.140 0.000 2.267 150 Q HA 0.305 4.647 4.340 0.003 0.000 0.255 150 Q C -2.427 173.417 176.000 -0.260 0.000 0.923 150 Q CA -1.092 54.646 55.803 -0.109 0.000 0.925 150 Q CB 0.843 29.594 28.738 0.022 0.000 1.195 150 Q HN 0.438 nan 8.270 nan 0.000 0.417 151 P HA -0.116 nan 4.420 nan 0.000 0.267 151 P C -0.687 176.557 177.300 -0.093 0.000 1.201 151 P CA 0.253 63.263 63.100 -0.151 0.000 0.775 151 P CB 0.302 31.983 31.700 -0.032 0.000 0.854 152 W N 0.606 121.953 121.300 0.077 0.000 2.800 152 W HA 0.014 4.676 4.660 0.002 0.000 0.249 152 W C 2.151 178.845 176.519 0.290 0.000 1.294 152 W CA 0.604 58.070 57.345 0.202 0.000 1.402 152 W CB -0.724 28.802 29.460 0.109 0.000 1.126 152 W HN 0.255 nan 8.180 nan 0.000 0.652 153 S N -0.513 115.377 115.700 0.317 0.000 2.470 153 S HA 0.020 4.491 4.470 0.003 0.000 0.225 153 S C 1.008 175.675 174.600 0.113 0.000 1.006 153 S CA 0.230 58.545 58.200 0.193 0.000 0.934 153 S CB -0.178 63.097 63.200 0.125 0.000 0.778 153 S HN -0.019 nan 8.310 nan 0.000 0.517 154 S N 1.770 117.539 115.700 0.115 0.000 2.610 154 S HA 0.388 4.860 4.470 0.003 0.000 0.273 154 S C 0.270 174.875 174.600 0.009 0.000 1.274 154 S CA -0.424 57.805 58.200 0.048 0.000 1.023 154 S CB 0.939 64.161 63.200 0.037 0.000 0.962 154 S HN 0.161 nan 8.310 nan 0.000 0.523 155 M N 1.579 121.145 119.600 -0.057 0.000 2.685 155 M HA 0.447 4.929 4.480 0.003 0.000 0.355 155 M C -0.840 175.419 176.300 -0.068 0.000 1.197 155 M CA 0.299 55.528 55.300 -0.119 0.000 0.947 155 M CB -0.865 31.653 32.600 -0.136 0.000 1.346 155 M HN 0.510 nan 8.290 nan 0.000 0.516 156 I N 0.279 120.824 120.570 -0.041 0.000 2.607 156 I HA 0.279 4.451 4.170 0.003 0.000 0.290 156 I C -1.822 174.262 176.117 -0.054 0.000 1.129 156 I CA -1.498 59.762 61.300 -0.066 0.000 1.042 156 I CB 3.171 41.139 38.000 -0.053 0.000 1.242 156 I HN -0.118 nan 8.210 nan 0.000 0.421 157 P HA -0.056 nan 4.420 nan 0.000 0.217 157 P C -0.387 176.679 177.300 -0.391 0.000 1.151 157 P CA 1.240 64.156 63.100 -0.305 0.000 0.828 157 P CB 0.052 31.471 31.700 -0.468 0.000 0.788 158 H N -0.805 118.252 119.070 -0.021 0.000 2.473 158 H HA 0.349 4.907 4.556 0.003 0.000 0.327 158 H C 0.187 175.428 175.328 -0.145 0.000 1.105 158 H CA -0.675 55.326 56.048 -0.079 0.000 1.280 158 H CB 0.762 30.472 29.762 -0.088 0.000 1.450 158 H HN -0.025 nan 8.280 nan 0.000 0.492 159 E N 2.881 123.065 120.200 -0.026 0.000 2.349 159 E HA 0.162 4.513 4.350 0.003 0.000 0.265 159 E C -0.475 176.068 176.600 -0.095 0.000 1.064 159 E CA -0.508 55.834 56.400 -0.095 0.000 0.886 159 E CB 0.596 30.265 29.700 -0.050 0.000 1.036 159 E HN 0.800 nan 8.360 nan 0.000 0.413 160 H N -1.200 117.816 119.070 -0.089 0.000 3.005 160 H HA 0.082 4.640 4.556 0.003 0.000 0.311 160 H C -0.845 174.574 175.328 0.151 0.000 1.366 160 H CA -0.445 55.622 56.048 0.031 0.000 1.210 160 H CB 0.637 30.359 29.762 -0.068 0.000 1.894 160 H HN 0.441 nan 8.280 nan 0.000 0.520 161 S N 0.677 116.556 115.700 0.298 0.000 2.577 161 S HA 0.152 4.623 4.470 0.003 0.000 0.219 161 S C -0.047 174.768 174.600 0.357 0.000 0.962 161 S CA -0.539 57.768 58.200 0.179 0.000 0.921 161 S CB -0.575 62.643 63.200 0.030 0.000 0.789 161 S HN 0.344 nan 8.310 nan 0.000 0.497 162 F N 2.987 123.405 119.950 0.781 0.000 2.662 162 F HA 0.419 4.947 4.527 0.002 0.000 0.365 162 F C 0.297 176.485 175.800 0.647 0.000 1.222 162 F CA -0.533 57.879 58.000 0.687 0.000 1.315 162 F CB -0.348 38.992 39.000 0.566 0.000 1.711 162 F HN 0.139 nan 8.300 nan 0.000 0.651 163 L N 2.686 124.298 121.223 0.648 0.000 2.357 163 L HA 0.292 4.633 4.340 0.003 0.000 0.273 163 L C -1.248 175.841 176.870 0.365 0.000 1.080 163 L CA -1.997 53.108 54.840 0.442 0.000 0.803 163 L CB 1.085 43.300 42.059 0.260 0.000 1.174 163 L HN 0.086 nan 8.230 nan 0.000 0.443 164 P HA -0.180 nan 4.420 nan 0.000 0.213 164 P C 1.532 178.909 177.300 0.127 0.000 1.170 164 P CA 1.497 64.678 63.100 0.135 0.000 0.902 164 P CB 0.120 31.880 31.700 0.099 0.000 0.789 165 S N -0.610 115.147 115.700 0.096 0.000 2.387 165 S HA -0.185 4.287 4.470 0.003 0.000 0.230 165 S C 2.111 176.721 174.600 0.017 0.000 1.035 165 S CA 1.826 60.054 58.200 0.046 0.000 1.014 165 S CB -1.538 61.681 63.200 0.032 0.000 0.836 165 S HN 0.118 nan 8.310 nan 0.000 0.466 166 S N 0.219 115.939 115.700 0.032 0.000 2.382 166 S HA 0.013 4.485 4.470 0.003 0.000 0.228 166 S C -0.084 174.324 174.600 -0.319 0.000 1.027 166 S CA 0.890 59.007 58.200 -0.139 0.000 0.991 166 S CB -0.227 62.902 63.200 -0.119 0.000 0.823 166 S HN 0.621 nan 8.310 nan 0.000 0.469 167 Y N 1.338 121.645 120.300 0.012 0.000 2.712 167 Y HA 0.466 5.017 4.550 0.002 0.000 0.328 167 Y C 0.258 176.145 175.900 -0.022 0.000 0.995 167 Y CA -0.760 57.339 58.100 -0.001 0.000 1.283 167 Y CB 0.365 38.824 38.460 -0.001 0.000 1.092 167 Y HN -0.066 nan 8.280 nan 0.000 0.519 168 R N 0.557 121.101 120.500 0.073 0.000 2.459 168 R HA 0.511 4.852 4.340 0.003 0.000 0.281 168 R C 1.051 177.377 176.300 0.044 0.000 1.050 168 R CA 0.913 57.041 56.100 0.046 0.000 1.055 168 R CB 0.655 30.966 30.300 0.017 0.000 1.045 168 R HN 0.929 nan 8.270 nan 0.000 0.495 169 G N 2.706 111.523 108.800 0.027 0.000 2.268 169 G HA2 -0.241 3.721 3.960 0.003 0.000 0.240 169 G HA3 -0.241 3.721 3.960 0.003 0.000 0.240 169 G C 0.629 175.532 174.900 0.006 0.000 1.010 169 G CA 0.018 45.129 45.100 0.017 0.000 0.618 169 G HN 0.546 nan 8.290 nan 0.000 0.516 170 K N 1.061 121.467 120.400 0.010 0.000 2.505 170 K HA 0.170 4.491 4.320 0.003 0.000 0.192 170 K C 0.776 177.307 176.600 -0.115 0.000 1.025 170 K CA 0.440 56.702 56.287 -0.041 0.000 1.086 170 K CB -0.122 32.360 32.500 -0.031 0.000 0.840 170 K HN 0.471 nan 8.250 nan 0.000 0.514 171 D N 1.151 121.506 120.400 -0.075 0.000 2.704 171 D HA -0.187 4.454 4.640 0.003 0.000 0.232 171 D C -0.661 175.559 176.300 -0.134 0.000 1.183 171 D CA 0.325 54.284 54.000 -0.068 0.000 0.647 171 D CB -1.125 39.645 40.800 -0.050 0.000 1.013 171 D HN 0.222 nan 8.370 nan 0.000 0.415 172 L N 0.945 122.002 121.223 -0.276 0.000 2.416 172 L HA 0.090 4.431 4.340 0.003 0.000 0.243 172 L C 0.813 177.570 176.870 -0.188 0.000 1.373 172 L CA -0.050 54.415 54.840 -0.624 0.000 1.227 172 L CB -0.134 41.389 42.059 -0.893 0.000 1.428 172 L HN 0.071 nan 8.230 nan 0.000 0.425 173 Q N 1.249 121.074 119.800 0.043 0.000 2.226 173 Q HA 0.340 4.681 4.340 0.003 0.000 0.256 173 Q C 0.605 176.540 176.000 -0.110 0.000 0.962 173 Q CA -0.461 55.387 55.803 0.075 0.000 0.887 173 Q CB 1.852 30.667 28.738 0.129 0.000 1.282 173 Q HN 0.300 nan 8.270 nan 0.000 0.449 174 E N 1.221 121.315 120.200 -0.176 0.000 3.333 174 E HA -0.264 4.088 4.350 0.003 0.000 0.342 174 E C 0.191 176.678 176.600 -0.189 0.000 1.501 174 E CA 1.530 57.726 56.400 -0.339 0.000 1.770 174 E CB -0.962 28.206 29.700 -0.887 0.000 1.817 174 E HN 0.896 nan 8.360 nan 0.000 0.485 175 N N 0.706 119.208 118.700 -0.330 0.000 2.553 175 N HA 0.086 4.827 4.740 0.003 0.000 0.298 175 N C -1.042 174.438 175.510 -0.050 0.000 1.596 175 N CA -0.169 52.735 53.050 -0.243 0.000 0.910 175 N CB -0.205 38.163 38.487 -0.199 0.000 1.336 175 N HN 0.118 nan 8.380 nan 0.000 0.497 176 Y N 0.575 120.996 120.300 0.201 0.000 2.359 176 Y HA 0.179 4.731 4.550 0.003 0.000 0.330 176 Y C 1.169 177.213 175.900 0.240 0.000 1.143 176 Y CA -1.584 56.628 58.100 0.186 0.000 1.318 176 Y CB 0.454 38.997 38.460 0.138 0.000 1.234 176 Y HN 0.161 nan 8.280 nan 0.000 0.522 177 c N 6.474 125.269 118.600 0.324 0.000 2.638 177 c HA 0.292 4.864 4.570 0.003 0.000 0.410 177 c C 0.738 174.966 174.090 0.229 0.000 1.404 177 c CA -0.493 55.953 56.329 0.196 0.000 1.651 177 c CB -1.423 41.182 42.510 0.158 0.000 2.495 177 c HN 0.663 nan 8.230 nan 0.000 0.606 178 R N 2.555 123.073 120.500 0.030 0.000 2.869 178 R HA 0.441 4.783 4.340 0.003 0.000 0.263 178 R C -0.790 175.353 176.300 -0.261 0.000 1.066 178 R CA -0.777 55.267 56.100 -0.094 0.000 0.960 178 R CB 1.140 31.264 30.300 -0.294 0.000 1.221 178 R HN 0.557 nan 8.270 nan 0.000 0.474 179 N N 0.948 119.593 118.700 -0.091 0.000 2.711 179 N HA 0.243 4.984 4.740 0.003 0.000 0.263 179 N C -2.252 173.299 175.510 0.068 0.000 1.667 179 N CA -1.587 51.532 53.050 0.115 0.000 0.785 179 N CB 0.801 39.394 38.487 0.176 0.000 1.231 179 N HN 0.126 nan 8.380 nan 0.000 0.503 180 P HA -0.075 nan 4.420 nan 0.000 0.215 180 P C 0.894 178.280 177.300 0.144 0.000 1.153 180 P CA 1.236 64.313 63.100 -0.038 0.000 0.853 180 P CB 0.389 31.877 31.700 -0.353 0.000 0.788 181 R N -1.614 119.019 120.500 0.222 0.000 2.275 181 R HA 0.213 4.555 4.340 0.003 0.000 0.199 181 R C 0.964 177.355 176.300 0.153 0.000 0.989 181 R CA 0.667 56.902 56.100 0.225 0.000 1.016 181 R CB -0.566 29.885 30.300 0.252 0.000 0.918 181 R HN 0.168 nan 8.270 nan 0.000 0.473 182 G N 2.637 111.522 108.800 0.142 0.000 2.324 182 G HA2 -0.261 3.701 3.960 0.003 0.000 0.292 182 G HA3 -0.261 3.701 3.960 0.003 0.000 0.292 182 G C -0.514 174.437 174.900 0.085 0.000 1.079 182 G CA -0.028 45.135 45.100 0.105 0.000 1.026 182 G HN 0.367 nan 8.290 nan 0.000 0.506 183 E N 0.164 120.418 120.200 0.090 0.000 2.277 183 E HA 0.293 4.645 4.350 0.003 0.000 0.274 183 E C 0.954 177.574 176.600 0.032 0.000 1.022 183 E CA -0.770 55.654 56.400 0.041 0.000 0.853 183 E CB 1.135 30.828 29.700 -0.013 0.000 1.086 183 E HN 0.269 nan 8.360 nan 0.000 0.397 184 E N 1.930 122.138 120.200 0.013 0.000 2.217 184 E HA -0.275 4.076 4.350 0.003 0.000 0.219 184 E C 1.791 178.396 176.600 0.007 0.000 1.070 184 E CA 2.110 58.514 56.400 0.007 0.000 0.889 184 E CB -0.474 29.224 29.700 -0.004 0.000 0.768 184 E HN 0.854 nan 8.360 nan 0.000 0.465 185 G N 0.367 109.168 108.800 0.002 0.000 2.509 185 G HA2 0.111 4.072 3.960 0.003 0.000 0.218 185 G HA3 0.111 4.072 3.960 0.003 0.000 0.218 185 G C 0.878 175.802 174.900 0.039 0.000 1.124 185 G CA 0.964 46.068 45.100 0.006 0.000 0.776 185 G HN 0.638 nan 8.290 nan 0.000 0.547 186 G N -0.553 108.290 108.800 0.072 0.000 2.615 186 G HA2 -0.089 3.873 3.960 0.003 0.000 0.218 186 G HA3 -0.089 3.873 3.960 0.003 0.000 0.218 186 G C -2.861 172.151 174.900 0.188 0.000 1.339 186 G CA -0.493 44.656 45.100 0.082 0.000 0.884 186 G HN 0.282 nan 8.290 nan 0.000 0.559 187 P HA 0.346 nan 4.420 nan 0.000 0.265 187 P C 0.098 177.512 177.300 0.191 0.000 1.193 187 P CA 0.677 63.846 63.100 0.114 0.000 0.765 187 P CB 0.239 31.930 31.700 -0.015 0.000 0.823 188 W N 2.019 123.327 121.300 0.013 0.000 3.018 188 W HA 0.668 5.329 4.660 0.001 0.000 0.382 188 W C -1.577 174.922 176.519 -0.034 0.000 1.161 188 W CA -0.996 56.330 57.345 -0.032 0.000 1.144 188 W CB 0.402 29.835 29.460 -0.045 0.000 1.499 188 W HN 0.645 nan 8.180 nan 0.000 0.596 189 c N -1.045 117.504 118.600 -0.086 0.000 3.302 189 c HA 0.661 5.232 4.570 0.003 0.000 0.347 189 c C -1.045 172.877 174.090 -0.280 0.000 1.218 189 c CA -0.935 55.068 56.329 -0.543 0.000 1.234 189 c CB 0.595 42.851 42.510 -0.424 0.000 1.551 189 c HN 0.498 nan 8.230 nan 0.000 0.501 190 F N 2.367 122.094 119.950 -0.371 0.000 2.504 190 F HA 0.453 4.982 4.527 0.004 0.000 0.369 190 F C 1.468 177.207 175.800 -0.102 0.000 1.082 190 F CA 0.725 58.647 58.000 -0.130 0.000 1.216 190 F CB 1.057 39.949 39.000 -0.179 0.000 1.108 190 F HN 0.728 nan 8.300 nan 0.000 0.554 191 T N 1.825 116.477 114.554 0.163 0.000 2.899 191 T HA 0.095 4.447 4.350 0.003 0.000 0.295 191 T C 1.110 175.959 174.700 0.247 0.000 1.033 191 T CA -0.244 61.942 62.100 0.143 0.000 1.084 191 T CB 0.866 69.798 68.868 0.107 0.000 0.979 191 T HN 0.681 nan 8.240 nan 0.000 0.532 192 S N 1.084 116.864 115.700 0.133 0.000 2.603 192 S HA 0.021 4.492 4.470 0.003 0.000 0.220 192 S C 0.735 175.392 174.600 0.095 0.000 0.967 192 S CA -0.371 57.887 58.200 0.096 0.000 0.920 192 S CB -0.202 63.021 63.200 0.038 0.000 0.773 192 S HN 0.631 nan 8.310 nan 0.000 0.529 193 N N 2.674 121.464 118.700 0.149 0.000 2.437 193 N HA 0.278 5.020 4.740 0.003 0.000 0.243 193 N C -2.270 173.362 175.510 0.203 0.000 1.041 193 N CA -2.113 51.011 53.050 0.123 0.000 0.940 193 N CB 1.455 39.999 38.487 0.096 0.000 1.133 193 N HN -0.081 nan 8.380 nan 0.000 0.506 194 P HA -0.147 nan 4.420 nan 0.000 0.218 194 P C 0.417 177.846 177.300 0.215 0.000 1.150 194 P CA 1.411 64.517 63.100 0.009 0.000 0.841 194 P CB 0.473 32.140 31.700 -0.055 0.000 0.784 195 E N -1.410 118.886 120.200 0.161 0.000 2.216 195 E HA -0.019 4.332 4.350 0.003 0.000 0.192 195 E C 0.282 176.976 176.600 0.156 0.000 0.988 195 E CA 0.503 56.984 56.400 0.136 0.000 0.834 195 E CB -0.151 29.594 29.700 0.076 0.000 0.772 195 E HN 0.046 nan 8.360 nan 0.000 0.479 196 V N 2.224 122.243 119.914 0.175 0.000 2.277 196 V HA 0.188 4.310 4.120 0.003 0.000 0.269 196 V C 1.250 177.335 176.094 -0.016 0.000 1.036 196 V CA -0.423 61.925 62.300 0.081 0.000 0.821 196 V CB 1.108 32.952 31.823 0.035 0.000 1.052 196 V HN 0.130 nan 8.190 nan 0.000 0.462 197 R N 3.115 123.554 120.500 -0.102 0.000 2.122 197 R HA -0.129 4.213 4.340 0.003 0.000 0.236 197 R C 0.390 176.616 176.300 -0.123 0.000 1.129 197 R CA 2.128 57.944 56.100 -0.474 0.000 0.925 197 R CB 0.044 30.400 30.300 0.093 0.000 0.850 197 R HN 0.772 nan 8.270 nan 0.000 0.431 198 Y N -2.463 117.762 120.300 -0.125 0.000 2.615 198 Y HA 0.686 5.237 4.550 0.001 0.000 0.341 198 Y C -1.146 174.710 175.900 -0.073 0.000 1.089 198 Y CA -1.636 56.404 58.100 -0.099 0.000 1.049 198 Y CB 1.313 39.629 38.460 -0.240 0.000 1.296 198 Y HN 0.024 nan 8.280 nan 0.000 0.470 199 E N 0.680 120.788 120.200 -0.154 0.000 2.423 199 E HA 0.597 4.949 4.350 0.003 0.000 0.280 199 E C -1.833 174.761 176.600 -0.011 0.000 1.030 199 E CA -0.970 55.297 56.400 -0.221 0.000 0.812 199 E CB 3.219 32.836 29.700 -0.139 0.000 1.313 199 E HN 0.637 nan 8.360 nan 0.000 0.456 200 V N 1.177 121.070 119.914 -0.035 0.000 2.785 200 V HA 0.249 4.371 4.120 0.003 0.000 0.300 200 V C 0.113 176.222 176.094 0.025 0.000 1.062 200 V CA -0.483 61.850 62.300 0.055 0.000 1.029 200 V CB 1.182 33.012 31.823 0.011 0.000 1.024 200 V HN 0.734 nan 8.190 nan 0.000 0.477 201 c N 1.983 120.603 118.600 0.034 0.000 2.364 201 c HA 0.333 4.904 4.570 0.003 0.000 0.356 201 c C 0.780 174.851 174.090 -0.030 0.000 1.201 201 c CA -0.536 55.792 56.329 -0.001 0.000 2.227 201 c CB 0.891 43.403 42.510 0.003 0.000 2.387 201 c HN 0.877 nan 8.230 nan 0.000 0.546 202 D N 1.388 121.767 120.400 -0.035 0.000 3.057 202 D HA 0.316 4.958 4.640 0.003 0.000 0.246 202 D C -0.200 176.058 176.300 -0.070 0.000 1.238 202 D CA -0.004 53.968 54.000 -0.046 0.000 0.949 202 D CB -0.458 40.324 40.800 -0.031 0.000 1.086 202 D HN 0.388 nan 8.370 nan 0.000 0.487 203 I N 2.077 122.574 120.570 -0.122 0.000 2.371 203 I HA 0.239 4.411 4.170 0.003 0.000 0.290 203 I C -1.666 174.363 176.117 -0.148 0.000 1.028 203 I CA -1.722 59.468 61.300 -0.183 0.000 1.345 203 I CB 0.995 38.749 38.000 -0.410 0.000 1.407 203 I HN 0.051 nan 8.210 nan 0.000 0.501 204 P HA 0.105 nan 4.420 nan 0.000 0.271 204 P C -0.932 176.322 177.300 -0.077 0.000 1.233 204 P CA -0.525 62.531 63.100 -0.073 0.000 0.789 204 P CB 0.462 32.133 31.700 -0.049 0.000 0.951 205 Q N 0.035 119.803 119.800 -0.052 0.000 2.227 205 Q HA 0.212 4.553 4.340 0.003 0.000 0.245 205 Q C 0.363 176.347 176.000 -0.027 0.000 0.926 205 Q CA -0.107 55.672 55.803 -0.040 0.000 0.895 205 Q CB 0.497 29.218 28.738 -0.029 0.000 1.230 205 Q HN 0.444 nan 8.270 nan 0.000 0.450 206 c N 0.267 118.857 118.600 -0.017 0.000 2.457 206 c HA 0.185 4.757 4.570 0.003 0.000 0.278 206 c C 0.746 174.831 174.090 -0.008 0.000 1.309 206 c CA 0.158 56.481 56.329 -0.009 0.000 1.735 206 c CB -0.120 42.391 42.510 0.001 0.000 1.992 206 c HN 0.673 nan 8.230 nan 0.000 0.493 207 S N 0.095 115.791 115.700 -0.007 0.000 2.609 207 S HA 0.353 4.825 4.470 0.003 0.000 0.250 207 S C -1.193 173.403 174.600 -0.007 0.000 1.112 207 S CA -0.221 57.976 58.200 -0.006 0.000 1.102 207 S CB 0.437 63.635 63.200 -0.003 0.000 1.124 207 S HN 0.545 nan 8.310 nan 0.000 0.460 208 E N 3.731 123.925 120.200 -0.009 0.000 2.502 208 E HA 0.471 4.823 4.350 0.003 0.000 0.261 208 E C -0.589 176.006 176.600 -0.008 0.000 0.974 208 E CA -0.405 55.990 56.400 -0.008 0.000 0.795 208 E CB 0.956 30.649 29.700 -0.011 0.000 1.385 208 E HN 0.389 nan 8.360 nan 0.000 0.400 209 V N 0.000 119.910 119.914 -0.006 0.000 2.409 209 V HA 0.000 4.122 4.120 0.003 0.000 0.244 209 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 209 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556