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 1k1e_1_L DATA FIRST_RESID 4 DATA SEQUENCE KLENIKFVIT DVDGVLTDGQ LHYDANGEAI KSFHVRDGLG IKMLMDADIQ DATA SEQUENCE VAVLSGRDSP ILRRRIADLG IKLFFLGKLE KETACFDLMK QAGVTAEQTA DATA SEQUENCE YIGDDSVDLP AFAACGTSFA VADAPIYVKN AVDHVLSTHG GKGAFREMSD DATA SEQUENCE MILQAQGKSS VFDTAQGFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.629 176.600 0.048 0.000 0.988 4 K CA 0.000 56.306 56.287 0.032 0.000 0.838 4 K CB 0.000 32.511 32.500 0.018 0.000 1.064 5 L N 1.872 123.123 121.223 0.047 0.000 2.201 5 L HA -0.047 4.293 4.340 0.001 0.000 0.212 5 L C 2.207 179.116 176.870 0.065 0.000 1.105 5 L CA 1.348 56.233 54.840 0.075 0.000 0.775 5 L CB -0.274 41.832 42.059 0.078 0.000 0.913 5 L HN 0.317 nan 8.230 nan 0.000 0.440 6 E N 0.726 120.955 120.200 0.049 0.000 2.118 6 E HA -0.210 4.140 4.350 0.001 0.000 0.195 6 E C 1.430 178.061 176.600 0.051 0.000 0.992 6 E CA 1.080 57.507 56.400 0.045 0.000 0.804 6 E CB 0.185 29.905 29.700 0.034 0.000 0.741 6 E HN 0.479 nan 8.360 nan 0.000 0.458 7 N N 0.328 119.061 118.700 0.056 0.000 2.398 7 N HA 0.044 4.784 4.740 0.001 0.000 0.188 7 N C 0.015 175.575 175.510 0.083 0.000 1.122 7 N CA 0.272 53.360 53.050 0.063 0.000 0.866 7 N CB 0.230 38.752 38.487 0.058 0.000 0.970 7 N HN 0.213 nan 8.380 nan 0.000 0.462 8 I N 1.466 122.092 120.570 0.093 0.000 2.587 8 I HA -0.034 4.137 4.170 0.001 0.000 0.284 8 I C 1.176 177.370 176.117 0.128 0.000 1.134 8 I CA 0.377 61.749 61.300 0.120 0.000 1.410 8 I CB 0.602 38.674 38.000 0.119 0.000 1.392 8 I HN -0.246 nan 8.210 nan 0.000 0.545 9 K N 5.999 126.498 120.400 0.165 0.000 2.438 9 K HA 0.275 4.595 4.320 0.001 0.000 0.206 9 K C -0.715 176.052 176.600 0.277 0.000 1.081 9 K CA 0.057 56.444 56.287 0.167 0.000 1.053 9 K CB 0.897 33.469 32.500 0.120 0.000 0.908 9 K HN 0.407 nan 8.250 nan 0.000 0.556 10 F N 0.535 120.537 119.950 0.087 0.000 2.604 10 F HA 0.343 4.871 4.527 0.002 0.000 0.316 10 F C -1.606 174.261 175.800 0.112 0.000 1.136 10 F CA -1.472 56.588 58.000 0.100 0.000 0.989 10 F CB 1.378 40.442 39.000 0.106 0.000 1.258 10 F HN -0.368 nan 8.300 nan 0.000 0.451 11 V N 7.128 126.964 119.914 -0.129 0.000 2.444 11 V HA 0.515 4.635 4.120 0.001 0.000 0.294 11 V C -0.263 175.562 176.094 -0.448 0.000 1.022 11 V CA -0.621 61.551 62.300 -0.212 0.000 0.850 11 V CB 1.776 33.569 31.823 -0.049 0.000 0.992 11 V HN 0.597 nan 8.190 nan 0.000 0.426 12 I N 3.732 124.059 120.570 -0.405 0.000 2.378 12 I HA 0.502 4.673 4.170 0.001 0.000 0.291 12 I C 0.071 175.997 176.117 -0.319 0.000 0.992 12 I CA -0.113 60.989 61.300 -0.331 0.000 1.154 12 I CB 2.094 40.003 38.000 -0.153 0.000 1.315 12 I HN 0.602 nan 8.210 nan 0.000 0.448 13 T N 3.806 118.238 114.554 -0.204 0.000 2.841 13 T HA 0.261 4.611 4.350 0.001 0.000 0.283 13 T C -0.641 173.935 174.700 -0.207 0.000 1.000 13 T CA -0.595 61.366 62.100 -0.231 0.000 0.977 13 T CB 1.385 70.335 68.868 0.138 0.000 0.979 13 T HN 0.638 nan 8.240 nan 0.000 0.446 14 D N 2.544 122.775 120.400 -0.283 0.000 2.360 14 D HA 0.299 4.939 4.640 0.001 0.000 0.242 14 D C 0.969 177.271 176.300 0.004 0.000 1.184 14 D CA -0.296 53.666 54.000 -0.064 0.000 0.930 14 D CB 0.902 41.704 40.800 0.004 0.000 1.161 14 D HN 0.227 nan 8.370 nan 0.000 0.447 15 V N 0.530 120.471 119.914 0.045 0.000 2.635 15 V HA 0.064 4.184 4.120 0.001 0.000 0.233 15 V C 0.287 176.408 176.094 0.045 0.000 1.097 15 V CA 0.596 62.935 62.300 0.067 0.000 1.134 15 V CB -0.366 31.513 31.823 0.093 0.000 0.841 15 V HN 0.597 nan 8.190 nan 0.000 0.496 16 D N 0.802 121.218 120.400 0.027 0.000 2.383 16 D HA 0.384 5.024 4.640 0.001 0.000 0.252 16 D C 1.074 177.379 176.300 0.008 0.000 1.166 16 D CA 1.338 55.335 54.000 -0.004 0.000 0.879 16 D CB 1.170 41.965 40.800 -0.008 0.000 1.164 16 D HN 0.548 nan 8.370 nan 0.000 0.462 17 G N 1.155 109.952 108.800 -0.005 0.000 2.213 17 G HA2 -0.295 3.665 3.960 0.001 0.000 0.236 17 G HA3 -0.295 3.665 3.960 0.001 0.000 0.236 17 G C 0.837 175.751 174.900 0.023 0.000 0.991 17 G CA 0.274 45.377 45.100 0.005 0.000 0.629 17 G HN 0.470 nan 8.290 nan 0.000 0.517 18 V N 0.452 120.388 119.914 0.037 0.000 2.870 18 V HA 0.337 4.457 4.120 0.001 0.000 0.232 18 V C 2.459 178.601 176.094 0.080 0.000 1.161 18 V CA 1.216 63.553 62.300 0.061 0.000 1.204 18 V CB -0.300 31.564 31.823 0.068 0.000 1.003 18 V HN 0.222 nan 8.190 nan 0.000 0.499 19 L N 1.021 122.295 121.223 0.085 0.000 2.395 19 L HA 0.090 4.431 4.340 0.001 0.000 0.218 19 L C 1.128 178.043 176.870 0.076 0.000 1.130 19 L CA 1.133 56.046 54.840 0.121 0.000 0.826 19 L CB -0.452 41.722 42.059 0.192 0.000 0.941 19 L HN 0.594 nan 8.230 nan 0.000 0.451 20 T N -4.959 109.588 114.554 -0.010 0.000 2.907 20 T HA 0.221 4.572 4.350 0.001 0.000 0.290 20 T C 0.266 174.949 174.700 -0.029 0.000 1.066 20 T CA -0.608 61.437 62.100 -0.090 0.000 1.012 20 T CB 1.973 70.719 68.868 -0.204 0.000 1.184 20 T HN 0.094 nan 8.240 nan 0.000 0.522 21 D N -0.841 119.544 120.400 -0.025 0.000 2.324 21 D HA 0.237 4.878 4.640 0.001 0.000 0.235 21 D C 1.568 177.859 176.300 -0.016 0.000 1.095 21 D CA 0.482 54.488 54.000 0.009 0.000 0.871 21 D CB -0.694 40.130 40.800 0.040 0.000 0.906 21 D HN 1.319 nan 8.370 nan 0.000 0.522 22 G N -0.334 108.435 108.800 -0.051 0.000 2.175 22 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 22 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 22 G C 0.057 174.901 174.900 -0.093 0.000 0.982 22 G CA -0.116 44.950 45.100 -0.055 0.000 0.641 22 G HN 0.458 nan 8.290 nan 0.000 0.527 23 Q N -0.281 119.425 119.800 -0.156 0.000 2.327 23 Q HA 0.625 4.965 4.340 0.001 0.000 0.254 23 Q C 0.000 175.765 176.000 -0.392 0.000 0.952 23 Q CA 0.101 55.748 55.803 -0.261 0.000 0.884 23 Q CB 1.138 29.677 28.738 -0.331 0.000 1.224 23 Q HN 0.422 nan 8.270 nan 0.000 0.422 24 L N 3.539 124.608 121.223 -0.258 0.000 2.343 24 L HA 0.325 4.665 4.340 0.001 0.000 0.278 24 L C -0.643 176.222 176.870 -0.009 0.000 0.996 24 L CA -0.762 54.000 54.840 -0.129 0.000 0.831 24 L CB 1.009 43.151 42.059 0.139 0.000 1.232 24 L HN 0.521 nan 8.230 nan 0.000 0.413 25 H N 3.539 122.664 119.070 0.092 0.000 2.761 25 H HA 0.270 4.826 4.556 -0.001 0.000 0.284 25 H C -0.894 174.500 175.328 0.111 0.000 1.105 25 H CA -0.279 55.826 56.048 0.095 0.000 1.352 25 H CB 0.397 30.165 29.762 0.011 0.000 1.423 25 H HN 0.328 nan 8.280 nan 0.000 0.464 26 Y N 2.392 122.746 120.300 0.090 0.000 2.419 26 Y HA 0.131 4.681 4.550 -0.000 0.000 0.328 26 Y C 0.871 176.795 175.900 0.040 0.000 1.162 26 Y CA -0.517 57.612 58.100 0.048 0.000 1.174 26 Y CB 1.137 39.613 38.460 0.027 0.000 1.228 26 Y HN 0.621 nan 8.280 nan 0.000 0.473 27 D N -0.015 120.481 120.400 0.160 0.000 2.723 27 D HA 0.431 5.071 4.640 0.001 0.000 0.247 27 D C 0.557 176.934 176.300 0.129 0.000 1.134 27 D CA -0.453 53.614 54.000 0.111 0.000 1.099 27 D CB 0.301 41.132 40.800 0.051 0.000 1.287 27 D HN 0.437 nan 8.370 nan 0.000 0.634 28 A N -0.856 122.013 122.820 0.082 0.000 2.168 28 A HA -0.074 4.247 4.320 0.001 0.000 0.215 28 A C 1.194 178.826 177.584 0.079 0.000 1.152 28 A CA 0.760 52.847 52.037 0.082 0.000 0.716 28 A CB -0.724 18.307 19.000 0.051 0.000 0.794 28 A HN 0.468 nan 8.150 nan 0.000 0.465 29 N N -0.619 118.111 118.700 0.051 0.000 2.236 29 N HA 0.306 5.046 4.740 0.001 0.000 0.196 29 N C 0.842 176.346 175.510 -0.010 0.000 1.114 29 N CA 1.036 54.100 53.050 0.024 0.000 0.859 29 N CB 0.917 39.408 38.487 0.007 0.000 0.982 29 N HN 0.567 nan 8.380 nan 0.000 0.493 30 G N 0.530 109.308 108.800 -0.037 0.000 2.255 30 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 30 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 30 G C -1.335 173.230 174.900 -0.558 0.000 1.307 30 G CA -0.860 44.076 45.100 -0.274 0.000 1.162 30 G HN 0.123 nan 8.290 nan 0.000 0.494 31 E N 0.555 120.387 120.200 -0.612 0.000 2.384 31 E HA 0.442 4.792 4.350 0.001 0.000 0.266 31 E C 0.951 177.435 176.600 -0.194 0.000 1.012 31 E CA 0.479 56.603 56.400 -0.460 0.000 0.901 31 E CB 1.326 30.841 29.700 -0.309 0.000 0.967 31 E HN 0.916 nan 8.360 nan 0.000 0.435 32 A N 4.397 127.164 122.820 -0.089 0.000 2.211 32 A HA 0.199 4.519 4.320 0.001 0.000 0.208 32 A C 0.286 177.870 177.584 -0.001 0.000 1.250 32 A CA 0.175 52.195 52.037 -0.028 0.000 0.935 32 A CB 0.825 19.826 19.000 0.001 0.000 0.982 32 A HN 0.416 nan 8.150 nan 0.000 0.490 33 I N 0.118 120.708 120.570 0.033 0.000 2.802 33 I HA 0.402 4.572 4.170 0.001 0.000 0.298 33 I C -1.165 175.011 176.117 0.098 0.000 1.176 33 I CA -0.395 60.934 61.300 0.048 0.000 1.025 33 I CB 2.100 40.095 38.000 -0.009 0.000 1.243 33 I HN 0.082 nan 8.210 nan 0.000 0.424 34 K N 2.950 123.371 120.400 0.036 0.000 2.422 34 K HA 0.618 4.938 4.320 0.001 0.000 0.251 34 K C -0.943 175.503 176.600 -0.256 0.000 0.933 34 K CA -0.619 55.584 56.287 -0.141 0.000 0.798 34 K CB 2.547 34.892 32.500 -0.259 0.000 1.238 34 K HN 0.471 nan 8.250 nan 0.000 0.428 35 S N 2.640 118.122 115.700 -0.363 0.000 2.566 35 S HA 0.486 4.957 4.470 0.001 0.000 0.324 35 S C -0.783 173.548 174.600 -0.449 0.000 1.081 35 S CA -0.731 57.321 58.200 -0.246 0.000 1.105 35 S CB 0.139 63.336 63.200 -0.006 0.000 0.981 35 S HN 0.321 nan 8.310 nan 0.000 0.464 36 F N 1.421 121.378 119.950 0.012 0.000 2.461 36 F HA 0.466 4.992 4.527 -0.001 0.000 0.337 36 F C 0.948 176.761 175.800 0.021 0.000 1.079 36 F CA -0.905 57.102 58.000 0.010 0.000 1.032 36 F CB 0.682 39.665 39.000 -0.029 0.000 1.327 36 F HN 0.453 nan 8.300 nan 0.000 0.491 37 H N 0.294 119.464 119.070 0.167 0.000 2.489 37 H HA 0.226 4.783 4.556 0.001 0.000 0.343 37 H C 0.573 175.933 175.328 0.054 0.000 1.086 37 H CA -0.288 55.808 56.048 0.080 0.000 1.198 37 H CB 2.225 32.020 29.762 0.056 0.000 1.490 37 H HN 0.557 nan 8.280 nan 0.000 0.504 38 V N 6.166 126.025 119.914 -0.093 0.000 2.332 38 V HA -0.215 3.905 4.120 0.001 0.000 0.248 38 V C 2.084 178.265 176.094 0.144 0.000 1.055 38 V CA 1.933 64.240 62.300 0.013 0.000 1.038 38 V CB -0.216 31.565 31.823 -0.070 0.000 0.651 38 V HN 0.737 nan 8.190 nan 0.000 0.450 39 R N -0.350 120.363 120.500 0.355 0.000 2.148 39 R HA -0.105 4.236 4.340 0.001 0.000 0.227 39 R C 1.922 178.302 176.300 0.134 0.000 1.103 39 R CA 1.455 57.679 56.100 0.207 0.000 0.983 39 R CB -0.402 29.994 30.300 0.159 0.000 0.874 39 R HN 0.558 nan 8.270 nan 0.000 0.451 40 D N 0.025 120.522 120.400 0.162 0.000 2.149 40 D HA -0.068 4.572 4.640 0.001 0.000 0.201 40 D C 1.941 178.221 176.300 -0.032 0.000 0.972 40 D CA 1.341 55.385 54.000 0.074 0.000 0.835 40 D CB -0.411 40.407 40.800 0.029 0.000 0.966 40 D HN 0.323 nan 8.370 nan 0.000 0.476 41 G N 1.262 110.053 108.800 -0.015 0.000 2.476 41 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 41 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 41 G C 1.598 176.487 174.900 -0.019 0.000 1.164 41 G CA 0.696 45.758 45.100 -0.063 0.000 0.768 41 G HN 0.247 nan 8.290 nan 0.000 0.560 42 L N 1.625 122.869 121.223 0.034 0.000 2.046 42 L HA 0.161 4.501 4.340 0.001 0.000 0.208 42 L C 2.822 179.747 176.870 0.090 0.000 1.077 42 L CA 2.306 57.188 54.840 0.070 0.000 0.747 42 L CB -1.054 41.052 42.059 0.079 0.000 0.896 42 L HN 0.176 nan 8.230 nan 0.000 0.432 43 G N -0.335 108.522 108.800 0.095 0.000 2.418 43 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 43 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 43 G C 1.664 176.687 174.900 0.204 0.000 1.158 43 G CA 1.146 46.335 45.100 0.148 0.000 0.771 43 G HN 0.472 nan 8.290 nan 0.000 0.545 44 I N 0.357 120.998 120.570 0.119 0.000 2.226 44 I HA -0.154 4.016 4.170 0.001 0.000 0.245 44 I C 2.699 178.859 176.117 0.071 0.000 1.100 44 I CA 1.046 62.380 61.300 0.057 0.000 1.374 44 I CB -0.055 37.817 38.000 -0.213 0.000 1.057 44 I HN 0.025 nan 8.210 nan 0.000 0.413 45 K N 0.369 120.799 120.400 0.050 0.000 2.097 45 K HA -0.112 4.208 4.320 0.001 0.000 0.206 45 K C 2.030 178.683 176.600 0.087 0.000 1.049 45 K CA 1.481 57.803 56.287 0.058 0.000 0.933 45 K CB -0.306 32.226 32.500 0.053 0.000 0.717 45 K HN 0.402 nan 8.250 nan 0.000 0.442 46 M N 0.486 120.157 119.600 0.119 0.000 2.175 46 M HA -0.088 4.392 4.480 0.001 0.000 0.264 46 M C 2.246 178.622 176.300 0.127 0.000 1.063 46 M CA 1.274 56.656 55.300 0.138 0.000 1.119 46 M CB -0.350 32.363 32.600 0.189 0.000 1.377 46 M HN 0.011 nan 8.290 nan 0.000 0.415 47 L N -0.194 121.111 121.223 0.137 0.000 2.017 47 L HA -0.219 4.121 4.340 0.001 0.000 0.208 47 L C 2.609 179.547 176.870 0.114 0.000 1.073 47 L CA 1.395 56.313 54.840 0.130 0.000 0.745 47 L CB -0.566 41.591 42.059 0.164 0.000 0.894 47 L HN 0.384 nan 8.230 nan 0.000 0.432 48 M N -0.575 119.089 119.600 0.108 0.000 2.159 48 M HA -0.211 4.270 4.480 0.001 0.000 0.263 48 M C 1.665 178.006 176.300 0.067 0.000 1.063 48 M CA 1.499 56.852 55.300 0.088 0.000 1.110 48 M CB -0.502 32.143 32.600 0.074 0.000 1.374 48 M HN 0.206 nan 8.290 nan 0.000 0.411 49 D N 0.566 121.003 120.400 0.062 0.000 2.264 49 D HA -0.039 4.602 4.640 0.001 0.000 0.208 49 D C 1.480 177.805 176.300 0.043 0.000 0.966 49 D CA 1.084 55.109 54.000 0.042 0.000 0.864 49 D CB -0.012 40.808 40.800 0.033 0.000 0.933 49 D HN 0.334 nan 8.370 nan 0.000 0.499 50 A N 0.514 123.370 122.820 0.060 0.000 2.337 50 A HA 0.032 4.353 4.320 0.001 0.000 0.227 50 A C -0.013 177.606 177.584 0.059 0.000 1.259 50 A CA -0.046 52.026 52.037 0.058 0.000 0.870 50 A CB 0.086 19.130 19.000 0.074 0.000 0.927 50 A HN -0.024 nan 8.150 nan 0.000 0.497 51 D N -0.883 119.552 120.400 0.059 0.000 2.800 51 D HA -0.147 4.493 4.640 0.001 0.000 0.232 51 D C -0.397 175.951 176.300 0.080 0.000 1.137 51 D CA 1.022 55.058 54.000 0.060 0.000 0.718 51 D CB -1.475 39.351 40.800 0.044 0.000 1.084 51 D HN 0.556 nan 8.370 nan 0.000 0.432 52 I N 1.001 121.634 120.570 0.105 0.000 2.389 52 I HA 0.118 4.288 4.170 0.001 0.000 0.288 52 I C 0.856 177.085 176.117 0.187 0.000 0.999 52 I CA -0.657 60.729 61.300 0.144 0.000 1.129 52 I CB 1.525 39.605 38.000 0.133 0.000 1.288 52 I HN -0.220 nan 8.210 nan 0.000 0.444 53 Q N 4.211 124.164 119.800 0.256 0.000 2.394 53 Q HA 0.487 4.827 4.340 0.001 0.000 0.248 53 Q C -0.960 175.315 176.000 0.458 0.000 0.992 53 Q CA -0.348 55.651 55.803 0.327 0.000 0.888 53 Q CB 2.026 30.922 28.738 0.264 0.000 1.257 53 Q HN 0.395 nan 8.270 nan 0.000 0.462 54 V N 0.927 121.057 119.914 0.359 0.000 2.577 54 V HA 0.693 4.813 4.120 0.001 0.000 0.303 54 V C -0.832 175.412 176.094 0.251 0.000 1.042 54 V CA -0.711 61.734 62.300 0.241 0.000 0.872 54 V CB 1.612 33.535 31.823 0.167 0.000 0.998 54 V HN 0.852 nan 8.190 nan 0.000 0.423 55 A N 4.253 127.155 122.820 0.135 0.000 2.356 55 A HA 0.958 5.278 4.320 0.001 0.000 0.323 55 A C -0.988 176.658 177.584 0.103 0.000 1.119 55 A CA -0.645 51.507 52.037 0.193 0.000 0.790 55 A CB 1.965 21.102 19.000 0.229 0.000 1.273 55 A HN 0.652 nan 8.150 nan 0.000 0.452 56 V N 1.784 121.811 119.914 0.188 0.000 2.628 56 V HA 0.566 4.686 4.120 0.001 0.000 0.306 56 V C -0.528 175.692 176.094 0.210 0.000 1.045 56 V CA -0.495 61.881 62.300 0.127 0.000 0.905 56 V CB 1.619 33.480 31.823 0.065 0.000 0.997 56 V HN 0.775 nan 8.190 nan 0.000 0.436 57 L N 4.039 125.353 121.223 0.152 0.000 2.457 57 L HA 0.723 5.063 4.340 0.001 0.000 0.266 57 L C -0.637 176.328 176.870 0.158 0.000 0.979 57 L CA 0.202 55.164 54.840 0.204 0.000 0.857 57 L CB 1.618 43.803 42.059 0.211 0.000 1.213 57 L HN 0.758 nan 8.230 nan 0.000 0.418 58 S N 1.940 117.745 115.700 0.175 0.000 2.549 58 S HA 0.659 5.129 4.470 0.001 0.000 0.280 58 S C 0.556 175.234 174.600 0.131 0.000 1.109 58 S CA 0.086 58.363 58.200 0.127 0.000 0.905 58 S CB 1.916 65.179 63.200 0.106 0.000 1.081 58 S HN 0.733 nan 8.310 nan 0.000 0.477 59 G N 2.155 111.010 108.800 0.091 0.000 3.088 59 G HA2 0.217 4.177 3.960 0.001 0.000 0.217 59 G HA3 0.217 4.177 3.960 0.001 0.000 0.217 59 G C 0.140 175.084 174.900 0.073 0.000 1.159 59 G CA -0.301 44.847 45.100 0.080 0.000 0.760 59 G HN 0.606 nan 8.290 nan 0.000 0.550 60 R N 1.445 121.986 120.500 0.068 0.000 2.335 60 R HA 0.230 4.570 4.340 0.001 0.000 0.302 60 R C -1.368 174.962 176.300 0.050 0.000 1.147 60 R CA -0.682 55.448 56.100 0.050 0.000 1.111 60 R CB 1.080 31.401 30.300 0.034 0.000 1.122 60 R HN 0.027 nan 8.270 nan 0.000 0.557 61 D N 1.734 122.168 120.400 0.057 0.000 2.339 61 D HA 0.211 4.852 4.640 0.001 0.000 0.245 61 D C -0.448 175.865 176.300 0.022 0.000 1.115 61 D CA 0.414 54.446 54.000 0.054 0.000 0.917 61 D CB 1.206 42.048 40.800 0.071 0.000 1.192 61 D HN 0.483 nan 8.370 nan 0.000 0.428 62 S N 1.592 117.298 115.700 0.011 0.000 2.558 62 S HA 0.367 4.837 4.470 0.001 0.000 0.277 62 S C -2.593 172.002 174.600 -0.009 0.000 1.143 62 S CA -0.913 57.284 58.200 -0.006 0.000 0.865 62 S CB 2.192 65.381 63.200 -0.018 0.000 1.102 62 S HN 0.261 nan 8.310 nan 0.000 0.454 63 P HA 0.099 nan 4.420 nan 0.000 0.230 63 P C 1.304 178.595 177.300 -0.016 0.000 1.158 63 P CA 0.486 63.576 63.100 -0.017 0.000 0.769 63 P CB -0.072 31.621 31.700 -0.012 0.000 0.807 64 I N -0.658 119.913 120.570 0.002 0.000 2.235 64 I HA -0.175 3.996 4.170 0.001 0.000 0.241 64 I C 2.403 178.555 176.117 0.059 0.000 1.085 64 I CA 0.724 62.046 61.300 0.038 0.000 1.378 64 I CB -0.676 37.357 38.000 0.055 0.000 1.076 64 I HN -0.089 nan 8.210 nan 0.000 0.415 65 L N 1.331 122.592 121.223 0.063 0.000 2.042 65 L HA -0.185 4.155 4.340 0.001 0.000 0.210 65 L C 2.556 179.353 176.870 -0.123 0.000 1.076 65 L CA 1.818 56.690 54.840 0.054 0.000 0.749 65 L CB -0.688 41.403 42.059 0.053 0.000 0.893 65 L HN 0.085 nan 8.230 nan 0.000 0.432 66 R N -0.952 119.470 120.500 -0.130 0.000 2.096 66 R HA -0.175 4.166 4.340 0.001 0.000 0.235 66 R C 2.356 178.542 176.300 -0.191 0.000 1.127 66 R CA 1.255 57.228 56.100 -0.212 0.000 0.968 66 R CB -0.419 29.800 30.300 -0.134 0.000 0.861 66 R HN 0.248 nan 8.270 nan 0.000 0.440 67 R N 1.332 121.757 120.500 -0.125 0.000 2.073 67 R HA -0.128 4.212 4.340 0.001 0.000 0.234 67 R C 2.088 178.279 176.300 -0.181 0.000 1.134 67 R CA 1.659 57.690 56.100 -0.116 0.000 0.952 67 R CB -0.382 29.879 30.300 -0.065 0.000 0.850 67 R HN -0.058 nan 8.270 nan 0.000 0.433 68 R N 0.525 120.870 120.500 -0.258 0.000 2.091 68 R HA 0.009 4.349 4.340 0.001 0.000 0.238 68 R C 2.161 178.215 176.300 -0.410 0.000 1.136 68 R CA 1.912 57.739 56.100 -0.455 0.000 0.959 68 R CB -0.761 28.936 30.300 -1.005 0.000 0.856 68 R HN 0.434 nan 8.270 nan 0.000 0.437 69 I N 0.155 120.493 120.570 -0.387 0.000 2.163 69 I HA -0.293 3.878 4.170 0.001 0.000 0.243 69 I C 2.270 178.236 176.117 -0.253 0.000 1.085 69 I CA 1.533 62.610 61.300 -0.371 0.000 1.347 69 I CB -0.459 37.204 38.000 -0.562 0.000 1.044 69 I HN 0.329 nan 8.210 nan 0.000 0.408 70 A N 0.316 123.009 122.820 -0.212 0.000 1.933 70 A HA -0.240 4.080 4.320 0.001 0.000 0.218 70 A C 1.901 179.419 177.584 -0.109 0.000 1.175 70 A CA 2.092 54.054 52.037 -0.125 0.000 0.628 70 A CB -0.584 18.358 19.000 -0.096 0.000 0.814 70 A HN 0.348 nan 8.150 nan 0.000 0.444 71 D N -0.033 120.285 120.400 -0.137 0.000 2.144 71 D HA -0.080 4.561 4.640 0.001 0.000 0.199 71 D C 1.653 177.890 176.300 -0.105 0.000 0.984 71 D CA 0.962 54.895 54.000 -0.112 0.000 0.834 71 D CB -0.241 40.483 40.800 -0.126 0.000 0.955 71 D HN 0.463 nan 8.370 nan 0.000 0.465 72 L N -0.642 120.497 121.223 -0.140 0.000 2.558 72 L HA 0.195 4.535 4.340 0.001 0.000 0.225 72 L C 1.172 177.998 176.870 -0.075 0.000 1.128 72 L CA 0.230 54.999 54.840 -0.119 0.000 0.868 72 L CB -0.171 41.784 42.059 -0.174 0.000 1.006 72 L HN 0.070 nan 8.230 nan 0.000 0.454 73 G N 1.603 110.364 108.800 -0.065 0.000 2.295 73 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 73 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 73 G C 0.063 174.964 174.900 0.001 0.000 1.055 73 G CA -0.156 44.930 45.100 -0.024 0.000 0.922 73 G HN 0.306 nan 8.290 nan 0.000 0.503 74 I N 0.231 120.792 120.570 -0.015 0.000 2.379 74 I HA 0.137 4.307 4.170 0.001 0.000 0.290 74 I C 1.676 177.872 176.117 0.132 0.000 1.063 74 I CA -0.551 60.773 61.300 0.040 0.000 1.351 74 I CB 0.933 38.925 38.000 -0.015 0.000 1.410 74 I HN 0.056 nan 8.210 nan 0.000 0.505 75 K N 5.568 126.059 120.400 0.153 0.000 2.155 75 K HA 0.047 4.367 4.320 0.001 0.000 0.203 75 K C -0.169 176.555 176.600 0.206 0.000 1.052 75 K CA 0.987 57.372 56.287 0.163 0.000 0.948 75 K CB -0.074 32.487 32.500 0.101 0.000 0.728 75 K HN 0.347 nan 8.250 nan 0.000 0.448 76 L N 0.044 121.428 121.223 0.268 0.000 2.354 76 L HA 0.529 4.870 4.340 0.001 0.000 0.269 76 L C -0.436 176.648 176.870 0.357 0.000 1.005 76 L CA -1.066 53.890 54.840 0.193 0.000 0.819 76 L CB 1.083 43.285 42.059 0.237 0.000 1.311 76 L HN 0.098 nan 8.230 nan 0.000 0.423 77 F N -0.157 119.851 119.950 0.097 0.000 2.843 77 F HA 0.622 5.149 4.527 0.001 0.000 0.323 77 F C -2.014 173.842 175.800 0.093 0.000 1.142 77 F CA -1.397 56.669 58.000 0.111 0.000 0.925 77 F CB 0.939 39.973 39.000 0.056 0.000 1.277 77 F HN 0.298 nan 8.300 nan 0.000 0.446 78 F N 3.333 123.449 119.950 0.277 0.000 2.539 78 F HA 0.771 5.298 4.527 -0.000 0.000 0.328 78 F C -1.424 174.511 175.800 0.226 0.000 1.148 78 F CA -0.769 57.333 58.000 0.169 0.000 0.940 78 F CB 1.432 40.493 39.000 0.102 0.000 1.194 78 F HN 0.551 nan 8.300 nan 0.000 0.438 79 L N 4.591 126.102 121.223 0.481 0.000 2.362 79 L HA 0.733 5.073 4.340 0.001 0.000 0.271 79 L C 0.656 177.710 176.870 0.307 0.000 1.002 79 L CA -0.493 54.555 54.840 0.346 0.000 0.818 79 L CB 1.819 44.034 42.059 0.259 0.000 1.298 79 L HN 0.858 nan 8.230 nan 0.000 0.420 80 G N 1.458 110.390 108.800 0.219 0.000 2.317 80 G HA2 -0.264 3.696 3.960 0.001 0.000 0.227 80 G HA3 -0.264 3.696 3.960 0.001 0.000 0.227 80 G C 0.341 175.326 174.900 0.142 0.000 1.042 80 G CA -0.021 45.179 45.100 0.166 0.000 0.623 80 G HN 0.567 nan 8.290 nan 0.000 0.509 81 K N 1.105 121.607 120.400 0.170 0.000 2.350 81 K HA 0.530 4.850 4.320 0.001 0.000 0.279 81 K C 1.423 178.017 176.600 -0.009 0.000 1.027 81 K CA -0.524 55.789 56.287 0.045 0.000 0.969 81 K CB 0.301 32.727 32.500 -0.122 0.000 0.954 81 K HN 0.196 nan 8.250 nan 0.000 0.474 82 L N 2.240 123.453 121.223 -0.017 0.000 2.509 82 L HA 0.067 4.407 4.340 0.001 0.000 0.222 82 L C 0.757 177.591 176.870 -0.060 0.000 1.123 82 L CA 0.477 55.301 54.840 -0.025 0.000 0.856 82 L CB 0.113 42.167 42.059 -0.009 0.000 0.985 82 L HN 0.647 nan 8.230 nan 0.000 0.456 83 E N 1.139 121.283 120.200 -0.094 0.000 2.070 83 E HA 0.091 4.442 4.350 0.001 0.000 0.261 83 E C 0.314 176.808 176.600 -0.177 0.000 0.926 83 E CA -0.102 56.228 56.400 -0.117 0.000 0.760 83 E CB 1.044 30.688 29.700 -0.094 0.000 1.133 83 E HN 0.210 nan 8.360 nan 0.000 0.420 84 K N 2.191 122.482 120.400 -0.181 0.000 2.148 84 K HA -0.153 4.168 4.320 0.001 0.000 0.204 84 K C 1.670 178.095 176.600 -0.292 0.000 1.050 84 K CA 0.894 57.043 56.287 -0.229 0.000 0.942 84 K CB 0.274 32.635 32.500 -0.231 0.000 0.724 84 K HN 0.462 nan 8.250 nan 0.000 0.446 85 E N 1.024 121.059 120.200 -0.275 0.000 2.085 85 E HA -0.204 4.146 4.350 0.001 0.000 0.194 85 E C 1.846 178.256 176.600 -0.317 0.000 0.994 85 E CA 1.971 58.174 56.400 -0.329 0.000 0.801 85 E CB 0.026 29.613 29.700 -0.189 0.000 0.743 85 E HN 0.376 nan 8.360 nan 0.000 0.453 86 T N -1.751 112.704 114.554 -0.164 0.000 2.904 86 T HA 0.111 4.461 4.350 0.001 0.000 0.267 86 T C 2.001 176.621 174.700 -0.134 0.000 1.059 86 T CA 0.887 62.953 62.100 -0.056 0.000 1.137 86 T CB -0.204 68.646 68.868 -0.029 0.000 0.879 86 T HN 0.235 nan 8.240 nan 0.000 0.467 87 A N 0.768 123.413 122.820 -0.292 0.000 1.933 87 A HA -0.003 4.317 4.320 0.001 0.000 0.218 87 A C 2.725 180.222 177.584 -0.144 0.000 1.175 87 A CA 1.369 53.160 52.037 -0.410 0.000 0.628 87 A CB -1.468 17.157 19.000 -0.625 0.000 0.814 87 A HN 0.708 nan 8.150 nan 0.000 0.444 88 C N -1.529 117.639 119.300 -0.220 0.000 2.413 88 C HA -0.106 4.354 4.460 0.001 0.000 0.276 88 C C 2.401 177.342 174.990 -0.082 0.000 1.248 88 C CA 0.872 59.775 59.018 -0.192 0.000 1.742 88 C CB -1.701 25.762 27.740 -0.461 0.000 2.017 88 C HN 0.620 nan 8.230 nan 0.000 0.481 89 F N 1.319 121.301 119.950 0.054 0.000 2.146 89 F HA -0.061 4.466 4.527 0.001 0.000 0.298 89 F C 2.162 178.018 175.800 0.094 0.000 1.096 89 F CA 1.390 59.432 58.000 0.070 0.000 1.275 89 F CB -1.170 37.850 39.000 0.033 0.000 1.008 89 F HN 0.199 nan 8.300 nan 0.000 0.480 90 D N 0.331 120.882 120.400 0.252 0.000 2.104 90 D HA -0.171 4.469 4.640 0.001 0.000 0.194 90 D C 2.510 178.958 176.300 0.246 0.000 0.994 90 D CA 1.205 55.344 54.000 0.232 0.000 0.830 90 D CB -0.594 40.366 40.800 0.266 0.000 0.959 90 D HN 0.200 nan 8.370 nan 0.000 0.452 91 L N -0.107 121.292 121.223 0.292 0.000 2.083 91 L HA -0.141 4.199 4.340 0.001 0.000 0.209 91 L C 2.576 179.630 176.870 0.307 0.000 1.083 91 L CA 0.799 55.851 54.840 0.353 0.000 0.752 91 L CB -0.299 42.050 42.059 0.483 0.000 0.899 91 L HN 0.060 nan 8.230 nan 0.000 0.433 92 M N -0.593 119.212 119.600 0.342 0.000 2.117 92 M HA -0.250 4.230 4.480 0.001 0.000 0.262 92 M C 2.359 178.704 176.300 0.076 0.000 1.065 92 M CA 1.715 57.162 55.300 0.244 0.000 1.114 92 M CB -0.369 32.430 32.600 0.333 0.000 1.361 92 M HN 0.099 nan 8.290 nan 0.000 0.408 93 K N 0.539 121.010 120.400 0.118 0.000 2.026 93 K HA -0.204 4.116 4.320 0.001 0.000 0.208 93 K C 1.936 178.539 176.600 0.005 0.000 1.048 93 K CA 1.620 57.943 56.287 0.060 0.000 0.929 93 K CB 0.012 32.560 32.500 0.081 0.000 0.713 93 K HN 0.427 nan 8.250 nan 0.000 0.439 94 Q N -0.675 119.130 119.800 0.008 0.000 2.224 94 Q HA -0.067 4.273 4.340 0.001 0.000 0.203 94 Q C 1.875 177.807 176.000 -0.113 0.000 0.970 94 Q CA 1.157 56.939 55.803 -0.035 0.000 0.865 94 Q CB 0.018 28.747 28.738 -0.016 0.000 0.922 94 Q HN 0.336 nan 8.270 nan 0.000 0.445 95 A N 0.688 123.369 122.820 -0.231 0.000 2.123 95 A HA 0.258 4.579 4.320 0.001 0.000 0.214 95 A C 1.535 178.951 177.584 -0.282 0.000 1.152 95 A CA 0.742 52.514 52.037 -0.443 0.000 0.728 95 A CB -0.358 17.906 19.000 -1.227 0.000 0.814 95 A HN 0.440 nan 8.150 nan 0.000 0.464 96 G N -0.841 107.861 108.800 -0.163 0.000 2.256 96 G HA2 0.013 3.973 3.960 0.001 0.000 0.272 96 G HA3 0.013 3.973 3.960 0.001 0.000 0.272 96 G C 0.098 174.954 174.900 -0.074 0.000 1.076 96 G CA 0.668 45.715 45.100 -0.089 0.000 0.882 96 G HN 1.846 nan 8.290 nan 0.000 0.497 97 V N -3.219 116.655 119.914 -0.066 0.000 3.130 97 V HA 0.975 5.095 4.120 0.001 0.000 0.310 97 V C 0.389 176.531 176.094 0.079 0.000 1.158 97 V CA -0.056 62.246 62.300 0.003 0.000 1.029 97 V CB 1.760 33.588 31.823 0.008 0.000 1.057 97 V HN 1.365 nan 8.190 nan 0.000 0.436 98 T N -0.337 114.279 114.554 0.103 0.000 2.902 98 T HA 0.690 5.041 4.350 0.001 0.000 0.280 98 T C 1.312 176.125 174.700 0.190 0.000 0.992 98 T CA 0.153 62.328 62.100 0.126 0.000 1.015 98 T CB 1.482 70.404 68.868 0.091 0.000 1.044 98 T HN 1.730 nan 8.240 nan 0.000 0.520 99 A N 0.932 123.880 122.820 0.214 0.000 1.940 99 A HA -0.047 4.274 4.320 0.001 0.000 0.219 99 A C 2.034 179.728 177.584 0.182 0.000 1.176 99 A CA 1.680 53.865 52.037 0.246 0.000 0.631 99 A CB -1.068 18.112 19.000 0.300 0.000 0.814 99 A HN 0.924 nan 8.150 nan 0.000 0.446 100 E N 0.080 120.366 120.200 0.142 0.000 2.409 100 E HA -0.115 4.235 4.350 0.001 0.000 0.198 100 E C 1.418 178.087 176.600 0.114 0.000 1.024 100 E CA 1.010 57.476 56.400 0.111 0.000 0.861 100 E CB -0.097 29.652 29.700 0.082 0.000 0.788 100 E HN 0.791 nan 8.360 nan 0.000 0.521 101 Q N -0.344 119.539 119.800 0.140 0.000 2.198 101 Q HA 0.190 4.531 4.340 0.001 0.000 0.209 101 Q C -0.421 175.702 176.000 0.205 0.000 0.848 101 Q CA 0.129 56.021 55.803 0.148 0.000 0.974 101 Q CB 1.173 29.992 28.738 0.135 0.000 1.115 101 Q HN -0.012 nan 8.270 nan 0.000 0.494 102 T N 0.722 115.405 114.554 0.213 0.000 2.863 102 T HA 0.690 5.040 4.350 0.001 0.000 0.285 102 T C -0.895 173.914 174.700 0.182 0.000 1.009 102 T CA -0.615 61.630 62.100 0.241 0.000 0.989 102 T CB 1.815 70.866 68.868 0.305 0.000 1.004 102 T HN 0.162 nan 8.240 nan 0.000 0.455 103 A N 2.476 125.390 122.820 0.156 0.000 2.355 103 A HA 0.816 5.137 4.320 0.001 0.000 0.324 103 A C -1.734 175.982 177.584 0.220 0.000 1.117 103 A CA -0.699 51.467 52.037 0.215 0.000 0.785 103 A CB 1.132 20.288 19.000 0.260 0.000 1.254 103 A HN 0.847 nan 8.150 nan 0.000 0.453 104 Y N 1.136 121.543 120.300 0.178 0.000 2.499 104 Y HA 0.708 5.258 4.550 0.001 0.000 0.347 104 Y C -0.826 175.260 175.900 0.311 0.000 0.987 104 Y CA -0.915 57.291 58.100 0.178 0.000 1.044 104 Y CB 1.674 40.249 38.460 0.191 0.000 1.245 104 Y HN 0.745 nan 8.280 nan 0.000 0.461 105 I N 5.061 125.511 120.570 -0.200 0.000 2.466 105 I HA 0.829 5.000 4.170 0.001 0.000 0.289 105 I C -0.747 175.382 176.117 0.020 0.000 1.026 105 I CA -0.281 61.083 61.300 0.106 0.000 1.078 105 I CB 1.321 39.288 38.000 -0.054 0.000 1.249 105 I HN 0.782 nan 8.210 nan 0.000 0.429 106 G N 4.388 113.474 108.800 0.476 0.000 2.866 106 G HA2 0.378 4.338 3.960 0.001 0.000 0.289 106 G HA3 0.378 4.338 3.960 0.001 0.000 0.289 106 G C -0.789 174.318 174.900 0.344 0.000 1.396 106 G CA -0.006 45.345 45.100 0.418 0.000 0.848 106 G HN 0.638 nan 8.290 nan 0.000 0.515 107 D N -1.640 118.901 120.400 0.235 0.000 2.490 107 D HA 0.170 4.810 4.640 0.001 0.000 0.246 107 D C -0.583 175.781 176.300 0.107 0.000 1.196 107 D CA 0.123 54.206 54.000 0.138 0.000 0.812 107 D CB 1.259 42.096 40.800 0.063 0.000 1.191 107 D HN 0.244 nan 8.370 nan 0.000 0.531 108 D N -0.810 119.665 120.400 0.125 0.000 2.664 108 D HA 0.301 4.942 4.640 0.001 0.000 0.292 108 D C 0.797 177.163 176.300 0.110 0.000 1.214 108 D CA -0.371 53.689 54.000 0.101 0.000 0.932 108 D CB 1.953 42.796 40.800 0.072 0.000 1.420 108 D HN -0.257 nan 8.370 nan 0.000 0.471 109 S N -0.701 115.095 115.700 0.160 0.000 2.374 109 S HA -0.141 4.330 4.470 0.001 0.000 0.227 109 S C 2.025 176.623 174.600 -0.002 0.000 1.037 109 S CA 1.705 59.985 58.200 0.133 0.000 1.024 109 S CB -0.346 62.928 63.200 0.124 0.000 0.861 109 S HN 0.475 nan 8.310 nan 0.000 0.456 110 V N 1.767 121.668 119.914 -0.022 0.000 2.568 110 V HA -0.170 3.950 4.120 0.001 0.000 0.253 110 V C 1.489 177.476 176.094 -0.179 0.000 1.072 110 V CA 1.631 63.886 62.300 -0.074 0.000 1.084 110 V CB -0.745 31.054 31.823 -0.040 0.000 0.676 110 V HN 0.386 nan 8.190 nan 0.000 0.469 111 D N 0.038 120.289 120.400 -0.248 0.000 2.349 111 D HA 0.116 4.756 4.640 0.001 0.000 0.215 111 D C 2.051 177.758 176.300 -0.989 0.000 1.016 111 D CA 0.399 54.042 54.000 -0.596 0.000 0.870 111 D CB 0.271 40.776 40.800 -0.492 0.000 0.917 111 D HN 0.410 nan 8.370 nan 0.000 0.524 112 L N 0.806 121.740 121.223 -0.481 0.000 2.079 112 L HA -0.126 4.214 4.340 0.001 0.000 0.210 112 L C -0.428 176.292 176.870 -0.249 0.000 1.081 112 L CA 1.337 56.036 54.840 -0.235 0.000 0.752 112 L CB -1.319 40.743 42.059 0.005 0.000 0.896 112 L HN 0.003 nan 8.230 nan 0.000 0.433 113 P HA -0.031 nan 4.420 nan 0.000 0.224 113 P C 1.385 178.465 177.300 -0.367 0.000 1.157 113 P CA 1.131 64.085 63.100 -0.244 0.000 0.799 113 P CB 0.136 31.715 31.700 -0.201 0.000 0.809 114 A N -1.004 121.442 122.820 -0.623 0.000 1.897 114 A HA -0.136 4.185 4.320 0.001 0.000 0.215 114 A C 1.968 179.175 177.584 -0.629 0.000 1.181 114 A CA 1.204 52.712 52.037 -0.883 0.000 0.620 114 A CB -1.748 16.229 19.000 -1.704 0.000 0.821 114 A HN 0.103 nan 8.150 nan 0.000 0.443 115 F N 0.294 119.990 119.950 -0.422 0.000 2.095 115 F HA -0.221 4.307 4.527 0.002 0.000 0.298 115 F C 2.893 178.617 175.800 -0.127 0.000 1.104 115 F CA 0.689 58.578 58.000 -0.184 0.000 1.232 115 F CB -0.283 38.666 39.000 -0.084 0.000 0.987 115 F HN 0.296 nan 8.300 nan 0.000 0.475 116 A N 0.142 123.003 122.820 0.068 0.000 1.972 116 A HA -0.071 4.249 4.320 0.001 0.000 0.219 116 A C 2.297 179.892 177.584 0.018 0.000 1.169 116 A CA 1.579 53.640 52.037 0.040 0.000 0.635 116 A CB -1.026 17.987 19.000 0.022 0.000 0.810 116 A HN 0.343 nan 8.150 nan 0.000 0.446 117 A N -1.432 121.328 122.820 -0.100 0.000 1.968 117 A HA 0.083 4.403 4.320 0.001 0.000 0.217 117 A C 1.294 178.860 177.584 -0.030 0.000 1.169 117 A CA 0.849 52.791 52.037 -0.159 0.000 0.638 117 A CB -0.793 17.801 19.000 -0.677 0.000 0.812 117 A HN 0.497 nan 8.150 nan 0.000 0.446 118 C N -0.827 118.459 119.300 -0.024 0.000 2.534 118 C HA 0.496 4.956 4.460 0.001 0.000 0.385 118 C C 2.212 177.268 174.990 0.110 0.000 1.264 118 C CA -0.055 59.013 59.018 0.083 0.000 2.342 118 C CB 0.735 28.554 27.740 0.133 0.000 2.564 118 C HN 0.598 nan 8.230 nan 0.000 0.603 119 G N 1.529 110.404 108.800 0.125 0.000 2.484 119 G HA2 0.103 4.063 3.960 0.001 0.000 0.218 119 G HA3 0.103 4.063 3.960 0.001 0.000 0.218 119 G C 0.457 175.393 174.900 0.061 0.000 1.130 119 G CA 0.849 46.007 45.100 0.096 0.000 0.784 119 G HN 0.684 nan 8.290 nan 0.000 0.543 120 T N -0.451 114.145 114.554 0.071 0.000 2.909 120 T HA 0.573 4.923 4.350 0.001 0.000 0.299 120 T C -0.834 173.874 174.700 0.014 0.000 1.073 120 T CA -0.341 61.755 62.100 -0.006 0.000 0.999 120 T CB 2.107 70.981 68.868 0.010 0.000 1.098 120 T HN 0.306 nan 8.240 nan 0.000 0.477 121 S N 1.403 116.996 115.700 -0.179 0.000 2.540 121 S HA 0.848 5.318 4.470 0.001 0.000 0.275 121 S C -1.520 172.827 174.600 -0.421 0.000 1.123 121 S CA -0.879 57.258 58.200 -0.105 0.000 0.907 121 S CB 1.005 64.114 63.200 -0.151 0.000 1.081 121 S HN 0.446 nan 8.310 nan 0.000 0.476 122 F N 0.848 120.753 119.950 -0.074 0.000 2.532 122 F HA 0.834 5.360 4.527 -0.002 0.000 0.321 122 F C 0.426 176.154 175.800 -0.120 0.000 1.089 122 F CA -0.617 57.330 58.000 -0.089 0.000 0.926 122 F CB 2.251 41.228 39.000 -0.038 0.000 1.168 122 F HN 0.980 nan 8.300 nan 0.000 0.459 123 A N 1.758 124.591 122.820 0.022 0.000 2.355 123 A HA 0.803 5.123 4.320 0.001 0.000 0.324 123 A C -0.536 177.070 177.584 0.036 0.000 1.117 123 A CA -0.822 51.224 52.037 0.014 0.000 0.785 123 A CB 1.128 20.061 19.000 -0.112 0.000 1.254 123 A HN 0.835 nan 8.150 nan 0.000 0.453 124 V N -0.249 119.686 119.914 0.035 0.000 3.185 124 V HA 0.525 4.645 4.120 0.001 0.000 0.305 124 V C 1.371 177.421 176.094 -0.074 0.000 1.090 124 V CA 0.384 62.679 62.300 -0.007 0.000 1.107 124 V CB 0.481 32.297 31.823 -0.012 0.000 1.061 124 V HN 1.502 nan 8.190 nan 0.000 0.480 125 A N 1.414 124.176 122.820 -0.097 0.000 2.067 125 A HA -0.082 4.238 4.320 0.001 0.000 0.219 125 A C 1.479 178.876 177.584 -0.312 0.000 1.158 125 A CA 1.381 53.330 52.037 -0.146 0.000 0.661 125 A CB -0.741 18.251 19.000 -0.014 0.000 0.801 125 A HN 1.108 nan 8.150 nan 0.000 0.452 126 D N -0.503 119.620 120.400 -0.461 0.000 2.368 126 D HA 0.395 5.036 4.640 0.001 0.000 0.218 126 D C 0.538 176.700 176.300 -0.230 0.000 1.112 126 D CA 0.428 54.152 54.000 -0.460 0.000 0.834 126 D CB -0.488 39.922 40.800 -0.650 0.000 0.953 126 D HN 0.308 nan 8.370 nan 0.000 0.505 127 A N 2.120 124.834 122.820 -0.177 0.000 2.386 127 A HA 0.447 4.767 4.320 0.001 0.000 0.248 127 A C -2.060 175.401 177.584 -0.205 0.000 1.082 127 A CA -1.014 50.938 52.037 -0.140 0.000 0.789 127 A CB -0.007 18.949 19.000 -0.073 0.000 1.025 127 A HN 0.079 nan 8.150 nan 0.000 0.490 128 P HA 0.034 nan 4.420 nan 0.000 0.270 128 P C 0.889 177.890 177.300 -0.498 0.000 1.223 128 P CA -0.363 62.453 63.100 -0.474 0.000 0.785 128 P CB 0.449 31.642 31.700 -0.845 0.000 0.923 129 I N 1.345 121.699 120.570 -0.361 0.000 2.185 129 I HA -0.284 3.886 4.170 0.001 0.000 0.246 129 I C 2.362 178.392 176.117 -0.144 0.000 1.088 129 I CA 2.201 63.385 61.300 -0.193 0.000 1.347 129 I CB -1.855 36.112 38.000 -0.055 0.000 1.041 129 I HN 0.473 nan 8.210 nan 0.000 0.415 130 Y N -0.461 119.843 120.300 0.006 0.000 2.509 130 Y HA 0.059 4.611 4.550 0.004 0.000 0.293 130 Y C 2.364 178.290 175.900 0.043 0.000 1.133 130 Y CA 0.341 58.451 58.100 0.017 0.000 1.283 130 Y CB -1.413 37.059 38.460 0.020 0.000 1.001 130 Y HN -0.136 nan 8.280 nan 0.000 0.555 131 V N 0.767 120.625 119.914 -0.094 0.000 2.500 131 V HA -0.129 3.991 4.120 0.001 0.000 0.243 131 V C 2.189 178.254 176.094 -0.049 0.000 1.039 131 V CA 1.397 63.740 62.300 0.072 0.000 1.053 131 V CB -0.329 31.534 31.823 0.067 0.000 0.695 131 V HN 0.275 nan 8.190 nan 0.000 0.463 132 K N 0.488 120.814 120.400 -0.124 0.000 2.097 132 K HA -0.188 4.133 4.320 0.001 0.000 0.206 132 K C 2.038 178.556 176.600 -0.136 0.000 1.049 132 K CA 1.548 57.746 56.287 -0.148 0.000 0.933 132 K CB -0.315 32.100 32.500 -0.141 0.000 0.717 132 K HN 0.445 nan 8.250 nan 0.000 0.442 133 N N 0.589 119.242 118.700 -0.078 0.000 2.309 133 N HA -0.117 4.623 4.740 0.001 0.000 0.182 133 N C 1.471 176.943 175.510 -0.063 0.000 1.018 133 N CA 0.825 53.842 53.050 -0.055 0.000 0.876 133 N CB 0.109 38.595 38.487 -0.001 0.000 0.972 133 N HN 0.158 nan 8.380 nan 0.000 0.434 134 A N 0.910 123.697 122.820 -0.056 0.000 2.169 134 A HA 0.105 4.425 4.320 0.001 0.000 0.212 134 A C 1.147 178.611 177.584 -0.199 0.000 1.153 134 A CA 0.193 52.200 52.037 -0.049 0.000 0.756 134 A CB -0.193 18.873 19.000 0.110 0.000 0.813 134 A HN 0.176 nan 8.150 nan 0.000 0.471 135 V N -3.512 116.191 119.914 -0.352 0.000 3.262 135 V HA 0.375 4.496 4.120 0.001 0.000 0.313 135 V C 0.540 176.448 176.094 -0.309 0.000 1.070 135 V CA -0.353 61.658 62.300 -0.482 0.000 1.049 135 V CB 0.761 32.187 31.823 -0.662 0.000 1.157 135 V HN 0.223 nan 8.190 nan 0.000 0.454 136 D N -0.615 119.587 120.400 -0.330 0.000 2.183 136 D HA 0.072 4.713 4.640 0.001 0.000 0.205 136 D C 0.112 176.270 176.300 -0.238 0.000 0.962 136 D CA 1.705 55.551 54.000 -0.256 0.000 0.849 136 D CB 0.144 40.777 40.800 -0.278 0.000 0.978 136 D HN 0.820 nan 8.370 nan 0.000 0.488 137 H N -0.368 118.431 119.070 -0.452 0.000 2.782 137 H HA 0.367 4.920 4.556 -0.005 0.000 0.347 137 H C -1.330 173.900 175.328 -0.163 0.000 1.038 137 H CA -0.518 55.340 56.048 -0.315 0.000 1.255 137 H CB 1.479 31.008 29.762 -0.390 0.000 1.623 137 H HN -0.358 nan 8.280 nan 0.000 0.525 138 V N 6.949 126.492 119.914 -0.618 0.000 2.385 138 V HA 0.184 4.304 4.120 0.001 0.000 0.269 138 V C 0.361 176.313 176.094 -0.236 0.000 1.043 138 V CA -0.550 61.556 62.300 -0.323 0.000 0.906 138 V CB 0.591 32.249 31.823 -0.274 0.000 0.995 138 V HN 0.624 nan 8.190 nan 0.000 0.467 139 L N 3.953 125.187 121.223 0.018 0.000 2.453 139 L HA 0.238 4.578 4.340 0.001 0.000 0.261 139 L C 1.543 178.431 176.870 0.029 0.000 1.179 139 L CA 0.108 55.008 54.840 0.099 0.000 0.813 139 L CB 1.129 43.246 42.059 0.097 0.000 1.110 139 L HN 0.811 nan 8.230 nan 0.000 0.466 140 S N -1.886 113.845 115.700 0.051 0.000 2.548 140 S HA 0.057 4.527 4.470 0.001 0.000 0.215 140 S C 0.675 175.319 174.600 0.073 0.000 0.976 140 S CA -0.342 57.885 58.200 0.044 0.000 0.908 140 S CB -0.069 63.156 63.200 0.042 0.000 0.781 140 S HN 0.656 nan 8.310 nan 0.000 0.519 141 T N 2.722 117.312 114.554 0.059 0.000 2.882 141 T HA 0.389 4.739 4.350 0.001 0.000 0.287 141 T C -0.602 174.173 174.700 0.125 0.000 0.992 141 T CA -0.319 61.827 62.100 0.077 0.000 1.076 141 T CB 0.626 69.494 68.868 0.001 0.000 0.961 141 T HN 0.289 nan 8.240 nan 0.000 0.490 142 H N 0.839 119.893 119.070 -0.026 0.000 2.707 142 H HA 0.418 4.976 4.556 0.003 0.000 0.359 142 H C 1.200 176.519 175.328 -0.014 0.000 1.113 142 H CA 0.510 56.548 56.048 -0.016 0.000 1.422 142 H CB 0.238 29.994 29.762 -0.011 0.000 1.443 142 H HN 0.818 nan 8.280 nan 0.000 0.591 143 G N 0.308 109.138 108.800 0.049 0.000 2.484 143 G HA2 0.335 4.295 3.960 0.001 0.000 0.235 143 G HA3 0.335 4.295 3.960 0.001 0.000 0.235 143 G C 1.019 175.958 174.900 0.065 0.000 1.282 143 G CA 0.078 45.203 45.100 0.042 0.000 0.857 143 G HN 0.982 nan 8.290 nan 0.000 0.571 144 G N 1.066 109.902 108.800 0.059 0.000 2.212 144 G HA2 -0.254 3.706 3.960 0.001 0.000 0.266 144 G HA3 -0.254 3.706 3.960 0.001 0.000 0.266 144 G C 1.058 176.032 174.900 0.123 0.000 0.978 144 G CA 0.789 45.940 45.100 0.085 0.000 0.632 144 G HN 0.699 nan 8.290 nan 0.000 0.537 145 K N 0.049 120.463 120.400 0.022 0.000 2.455 145 K HA 0.483 4.803 4.320 0.001 0.000 0.206 145 K C 1.391 177.732 176.600 -0.431 0.000 1.027 145 K CA 0.434 56.672 56.287 -0.082 0.000 1.113 145 K CB 0.546 33.052 32.500 0.009 0.000 0.850 145 K HN 1.438 nan 8.250 nan 0.000 0.503 146 G N 0.687 109.218 108.800 -0.448 0.000 2.141 146 G HA2 -0.233 3.728 3.960 0.001 0.000 0.164 146 G HA3 -0.233 3.728 3.960 0.001 0.000 0.164 146 G C 0.891 175.705 174.900 -0.143 0.000 1.009 146 G CA 0.193 45.062 45.100 -0.386 0.000 0.677 146 G HN 0.307 nan 8.290 nan 0.000 0.508 147 A N -0.152 122.630 122.820 -0.063 0.000 1.897 147 A HA 0.342 4.662 4.320 0.001 0.000 0.215 147 A C 1.901 179.453 177.584 -0.053 0.000 1.181 147 A CA 2.023 54.037 52.037 -0.037 0.000 0.620 147 A CB -0.406 18.594 19.000 -0.001 0.000 0.821 147 A HN 1.160 nan 8.150 nan 0.000 0.443 148 F N 0.667 120.540 119.950 -0.129 0.000 2.126 148 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 148 F C 2.341 178.030 175.800 -0.184 0.000 1.096 148 F CA 2.148 60.055 58.000 -0.155 0.000 1.255 148 F CB -0.006 38.931 39.000 -0.105 0.000 0.997 148 F HN 0.212 nan 8.300 nan 0.000 0.479 149 R N 1.111 121.665 120.500 0.090 0.000 2.075 149 R HA -0.187 4.153 4.340 0.001 0.000 0.232 149 R C 2.232 178.416 176.300 -0.193 0.000 1.126 149 R CA 2.048 58.130 56.100 -0.031 0.000 0.963 149 R CB -0.961 29.314 30.300 -0.042 0.000 0.858 149 R HN 0.533 nan 8.270 nan 0.000 0.435 150 E N -0.302 119.790 120.200 -0.180 0.000 2.085 150 E HA -0.262 4.088 4.350 0.001 0.000 0.194 150 E C 1.896 178.334 176.600 -0.270 0.000 0.994 150 E CA 1.698 57.985 56.400 -0.188 0.000 0.801 150 E CB -0.175 29.459 29.700 -0.111 0.000 0.743 150 E HN 0.456 nan 8.360 nan 0.000 0.453 151 M N 0.713 120.069 119.600 -0.408 0.000 2.132 151 M HA -0.155 4.325 4.480 0.001 0.000 0.263 151 M C 2.358 178.303 176.300 -0.592 0.000 1.065 151 M CA 2.056 56.939 55.300 -0.694 0.000 1.122 151 M CB -0.132 31.786 32.600 -1.136 0.000 1.365 151 M HN 0.183 nan 8.290 nan 0.000 0.411 152 S N 0.082 115.462 115.700 -0.533 0.000 2.368 152 S HA -0.173 4.297 4.470 0.001 0.000 0.225 152 S C 1.387 175.863 174.600 -0.207 0.000 1.030 152 S CA 1.575 59.576 58.200 -0.331 0.000 0.999 152 S CB -0.821 62.284 63.200 -0.159 0.000 0.844 152 S HN 0.494 nan 8.310 nan 0.000 0.459 153 D N 1.756 121.972 120.400 -0.307 0.000 2.123 153 D HA -0.040 4.600 4.640 0.001 0.000 0.196 153 D C 2.012 178.273 176.300 -0.064 0.000 0.992 153 D CA 1.366 55.125 54.000 -0.401 0.000 0.833 153 D CB -0.431 39.973 40.800 -0.661 0.000 0.954 153 D HN 0.441 nan 8.370 nan 0.000 0.455 154 M N -0.106 119.424 119.600 -0.118 0.000 2.117 154 M HA -0.117 4.363 4.480 0.001 0.000 0.262 154 M C 2.253 178.554 176.300 0.002 0.000 1.065 154 M CA 1.092 56.365 55.300 -0.045 0.000 1.114 154 M CB -0.145 32.403 32.600 -0.086 0.000 1.361 154 M HN 0.015 nan 8.290 nan 0.000 0.408 155 I N 0.040 120.586 120.570 -0.039 0.000 2.202 155 I HA -0.278 3.892 4.170 0.001 0.000 0.242 155 I C 2.221 178.375 176.117 0.060 0.000 1.091 155 I CA 1.215 62.520 61.300 0.009 0.000 1.368 155 I CB -0.348 37.626 38.000 -0.043 0.000 1.058 155 I HN 0.274 nan 8.210 nan 0.000 0.410 156 L N 0.183 121.468 121.223 0.104 0.000 2.093 156 L HA -0.236 4.105 4.340 0.001 0.000 0.208 156 L C 2.692 179.653 176.870 0.152 0.000 1.085 156 L CA 1.305 56.242 54.840 0.162 0.000 0.755 156 L CB -0.603 41.628 42.059 0.286 0.000 0.904 156 L HN 0.346 nan 8.230 nan 0.000 0.435 157 Q N 0.290 120.214 119.800 0.206 0.000 2.135 157 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 157 Q C 2.191 178.231 176.000 0.066 0.000 0.981 157 Q CA 1.846 57.732 55.803 0.138 0.000 0.856 157 Q CB -0.063 28.786 28.738 0.184 0.000 0.902 157 Q HN 0.517 nan 8.270 nan 0.000 0.425 158 A N 0.139 122.995 122.820 0.060 0.000 2.066 158 A HA -0.099 4.221 4.320 0.001 0.000 0.218 158 A C 1.570 179.176 177.584 0.037 0.000 1.157 158 A CA 0.890 52.951 52.037 0.040 0.000 0.670 158 A CB -0.093 18.929 19.000 0.037 0.000 0.804 158 A HN 0.488 nan 8.150 nan 0.000 0.453 159 Q N -1.191 118.635 119.800 0.044 0.000 2.280 159 Q HA 0.268 4.608 4.340 0.001 0.000 0.202 159 Q C 0.930 176.944 176.000 0.023 0.000 0.903 159 Q CA 0.236 56.062 55.803 0.037 0.000 0.948 159 Q CB 0.113 28.879 28.738 0.047 0.000 1.058 159 Q HN 0.798 nan 8.270 nan 0.000 0.493 160 G N 1.852 110.661 108.800 0.015 0.000 2.153 160 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 160 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 160 G C 0.375 175.258 174.900 -0.028 0.000 0.994 160 G CA 0.488 45.585 45.100 -0.006 0.000 0.698 160 G HN 0.372 nan 8.290 nan 0.000 0.521 161 K N 0.584 120.968 120.400 -0.026 0.000 2.593 161 K HA 0.319 4.639 4.320 0.001 0.000 0.208 161 K C 2.085 178.569 176.600 -0.193 0.000 1.051 161 K CA 0.530 56.779 56.287 -0.063 0.000 1.111 161 K CB 0.567 33.064 32.500 -0.004 0.000 0.849 161 K HN 0.427 nan 8.250 nan 0.000 0.479 162 S N 0.584 116.105 115.700 -0.297 0.000 2.419 162 S HA -0.236 4.234 4.470 0.001 0.000 0.235 162 S C 2.115 176.145 174.600 -0.950 0.000 1.019 162 S CA 1.654 59.332 58.200 -0.870 0.000 0.982 162 S CB -0.447 62.464 63.200 -0.482 0.000 0.789 162 S HN 0.393 nan 8.310 nan 0.000 0.490 163 S N 2.166 117.613 115.700 -0.422 0.000 2.440 163 S HA -0.130 4.341 4.470 0.001 0.000 0.240 163 S C 1.889 176.371 174.600 -0.197 0.000 1.014 163 S CA 1.104 59.149 58.200 -0.258 0.000 0.980 163 S CB -1.282 61.839 63.200 -0.132 0.000 0.775 163 S HN 1.140 nan 8.310 nan 0.000 0.499 164 V N -0.859 118.934 119.914 -0.200 0.000 3.305 164 V HA 0.198 4.318 4.120 0.001 0.000 0.269 164 V C 1.496 177.717 176.094 0.212 0.000 1.157 164 V CA 1.099 63.402 62.300 0.005 0.000 1.157 164 V CB -1.375 30.483 31.823 0.058 0.000 0.772 164 V HN 0.714 nan 8.190 nan 0.000 0.498 165 F N 0.880 120.919 119.950 0.148 0.000 2.883 165 F HA 0.427 4.954 4.527 -0.000 0.000 0.351 165 F C 1.142 176.985 175.800 0.073 0.000 0.970 165 F CA -0.063 58.019 58.000 0.137 0.000 1.130 165 F CB -0.630 38.425 39.000 0.091 0.000 1.015 165 F HN 0.241 nan 8.300 nan 0.000 0.585 166 D N 1.487 121.852 120.400 -0.060 0.000 2.349 166 D HA 0.185 4.825 4.640 0.001 0.000 0.214 166 D C 0.344 176.661 176.300 0.028 0.000 1.063 166 D CA 0.897 54.933 54.000 0.061 0.000 0.847 166 D CB -0.239 40.545 40.800 -0.027 0.000 0.933 166 D HN 0.359 nan 8.370 nan 0.000 0.513 167 T N -4.955 109.616 114.554 0.028 0.000 2.894 167 T HA 0.665 5.016 4.350 0.001 0.000 0.309 167 T C 0.808 175.562 174.700 0.089 0.000 1.208 167 T CA -0.416 61.708 62.100 0.038 0.000 1.016 167 T CB 1.646 70.520 68.868 0.010 0.000 1.192 167 T HN -0.104 nan 8.240 nan 0.000 0.491 168 A N 0.730 123.598 122.820 0.079 0.000 1.897 168 A HA -0.017 4.303 4.320 0.001 0.000 0.215 168 A C 2.273 179.936 177.584 0.133 0.000 1.181 168 A CA 1.758 53.868 52.037 0.121 0.000 0.620 168 A CB -0.990 18.056 19.000 0.076 0.000 0.821 168 A HN 0.967 nan 8.150 nan 0.000 0.443 169 Q N -0.484 119.360 119.800 0.073 0.000 2.014 169 Q HA -0.163 4.178 4.340 0.001 0.000 0.207 169 Q C 2.113 178.140 176.000 0.045 0.000 0.993 169 Q CA 2.072 57.903 55.803 0.047 0.000 0.850 169 Q CB -0.663 28.088 28.738 0.021 0.000 0.916 169 Q HN 0.550 nan 8.270 nan 0.000 0.417 170 G N 0.216 109.039 108.800 0.038 0.000 2.476 170 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 170 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 170 G C 1.191 176.121 174.900 0.049 0.000 1.164 170 G CA 0.936 46.046 45.100 0.016 0.000 0.768 170 G HN 0.527 nan 8.290 nan 0.000 0.560 171 F N 1.083 121.026 119.950 -0.011 0.000 2.259 171 F HA 0.150 4.680 4.527 0.005 0.000 0.298 171 F C 2.354 178.162 175.800 0.014 0.000 1.088 171 F CA 0.710 58.719 58.000 0.014 0.000 1.358 171 F CB -0.124 38.898 39.000 0.038 0.000 1.040 171 F HN 0.044 nan 8.300 nan 0.000 0.505 172 L N 0.436 121.647 121.223 -0.020 0.000 2.129 172 L HA -0.227 4.113 4.340 0.001 0.000 0.212 172 L C 1.502 178.236 176.870 -0.228 0.000 1.087 172 L CA 0.912 55.683 54.840 -0.114 0.000 0.757 172 L CB -0.739 41.340 42.059 0.033 0.000 0.896 172 L HN 0.014 nan 8.230 nan 0.000 0.434 173 K N 0.000 120.285 120.400 -0.191 0.000 2.780 173 K HA 0.000 4.320 4.320 0.001 0.000 0.191 173 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 173 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543