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 2ooz_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.321 177.300 0.036 0.000 1.155 1 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 1 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 2 M N 2.754 122.417 119.600 0.106 0.000 2.263 2 M HA 0.696 5.176 4.480 0.000 0.000 0.295 2 M C -2.016 174.439 176.300 0.257 0.000 1.028 2 M CA -0.671 54.715 55.300 0.143 0.000 0.921 2 M CB 1.737 34.385 32.600 0.080 0.000 1.601 2 M HN 0.374 nan 8.290 nan 0.000 0.440 3 F N 6.359 126.344 119.950 0.060 0.000 2.482 3 F HA 0.730 5.257 4.527 0.001 0.000 0.331 3 F C -1.702 174.141 175.800 0.072 0.000 1.115 3 F CA -0.856 57.176 58.000 0.054 0.000 0.955 3 F CB 1.169 40.164 39.000 -0.008 0.000 1.136 3 F HN 0.532 nan 8.300 nan 0.000 0.452 4 I N 6.499 126.678 120.570 -0.652 0.000 2.465 4 I HA 0.507 4.677 4.170 0.000 0.000 0.291 4 I C -1.253 174.390 176.117 -0.790 0.000 1.014 4 I CA -1.126 59.856 61.300 -0.530 0.000 1.093 4 I CB 2.083 39.945 38.000 -0.230 0.000 1.267 4 I HN 0.241 nan 8.210 nan 0.000 0.431 5 V N 5.423 125.010 119.914 -0.545 0.000 2.443 5 V HA 0.399 4.519 4.120 0.000 0.000 0.293 5 V C -0.385 175.593 176.094 -0.193 0.000 1.021 5 V CA -0.707 61.397 62.300 -0.328 0.000 0.848 5 V CB 1.666 33.432 31.823 -0.095 0.000 0.998 5 V HN 0.665 nan 8.190 nan 0.000 0.424 6 N N 2.336 120.955 118.700 -0.135 0.000 2.400 6 N HA 0.626 5.366 4.740 0.000 0.000 0.288 6 N C -0.647 174.843 175.510 -0.033 0.000 1.024 6 N CA -0.100 52.895 53.050 -0.091 0.000 0.894 6 N CB 2.407 40.847 38.487 -0.077 0.000 1.173 6 N HN 0.722 nan 8.380 nan 0.000 0.487 7 T N 0.100 114.640 114.554 -0.023 0.000 2.894 7 T HA 0.185 4.535 4.350 0.000 0.000 0.309 7 T C 0.298 174.991 174.700 -0.012 0.000 1.208 7 T CA -0.701 61.393 62.100 -0.010 0.000 1.016 7 T CB 0.734 69.596 68.868 -0.011 0.000 1.192 7 T HN 0.572 nan 8.240 nan 0.000 0.491 8 N N 2.074 120.768 118.700 -0.010 0.000 2.398 8 N HA 0.059 4.799 4.740 0.000 0.000 0.188 8 N C 0.377 175.875 175.510 -0.018 0.000 1.122 8 N CA -0.012 53.033 53.050 -0.009 0.000 0.866 8 N CB -0.247 38.239 38.487 -0.002 0.000 0.970 8 N HN 0.307 nan 8.380 nan 0.000 0.462 9 V N 3.437 123.334 119.914 -0.029 0.000 2.637 9 V HA 0.155 4.275 4.120 0.000 0.000 0.296 9 V C -1.764 174.309 176.094 -0.035 0.000 1.046 9 V CA -1.192 61.084 62.300 -0.040 0.000 1.066 9 V CB 0.928 32.714 31.823 -0.062 0.000 0.968 9 V HN 0.218 nan 8.190 nan 0.000 0.483 10 P HA 0.097 nan 4.420 nan 0.000 0.272 10 P C 0.381 177.664 177.300 -0.027 0.000 1.223 10 P CA -0.394 62.692 63.100 -0.024 0.000 0.784 10 P CB 0.871 32.559 31.700 -0.021 0.000 0.923 11 R N 3.869 124.361 120.500 -0.014 0.000 2.113 11 R HA -0.209 4.131 4.340 0.000 0.000 0.244 11 R C 2.083 178.374 176.300 -0.015 0.000 1.142 11 R CA 2.589 58.685 56.100 -0.007 0.000 0.953 11 R CB -1.778 28.526 30.300 0.006 0.000 0.860 11 R HN 0.529 nan 8.270 nan 0.000 0.438 12 A N -0.762 122.049 122.820 -0.016 0.000 2.125 12 A HA -0.059 4.262 4.320 0.000 0.000 0.219 12 A C 1.968 179.532 177.584 -0.033 0.000 1.156 12 A CA 1.708 53.734 52.037 -0.018 0.000 0.671 12 A CB -0.385 18.606 19.000 -0.014 0.000 0.794 12 A HN 0.439 nan 8.150 nan 0.000 0.459 13 S N -0.816 114.854 115.700 -0.049 0.000 2.593 13 S HA 0.152 4.622 4.470 0.000 0.000 0.217 13 S C 0.384 174.911 174.600 -0.123 0.000 0.966 13 S CA -0.089 58.066 58.200 -0.075 0.000 0.914 13 S CB 0.084 63.239 63.200 -0.075 0.000 0.776 13 S HN 0.221 nan 8.310 nan 0.000 0.523 14 V N 5.615 125.460 119.914 -0.115 0.000 2.389 14 V HA 0.231 4.351 4.120 0.000 0.000 0.264 14 V C -1.891 174.144 176.094 -0.098 0.000 1.049 14 V CA -1.986 60.207 62.300 -0.179 0.000 0.932 14 V CB 0.386 32.155 31.823 -0.089 0.000 1.011 14 V HN 0.226 nan 8.190 nan 0.000 0.475 15 P HA 0.161 nan 4.420 nan 0.000 0.271 15 P C -0.519 176.821 177.300 0.066 0.000 1.218 15 P CA -0.466 62.622 63.100 -0.019 0.000 0.780 15 P CB 0.820 32.505 31.700 -0.024 0.000 0.901 16 D N 1.045 121.480 120.400 0.059 0.000 2.472 16 D HA 0.237 4.877 4.640 0.000 0.000 0.237 16 D C 1.650 178.012 176.300 0.104 0.000 1.141 16 D CA 1.761 55.807 54.000 0.076 0.000 0.875 16 D CB -0.131 40.698 40.800 0.049 0.000 1.192 16 D HN 0.713 nan 8.370 nan 0.000 0.450 17 G N 1.647 110.514 108.800 0.113 0.000 2.176 17 G HA2 -0.374 3.586 3.960 0.000 0.000 0.253 17 G HA3 -0.374 3.586 3.960 0.000 0.000 0.253 17 G C 0.909 175.901 174.900 0.154 0.000 0.979 17 G CA 0.286 45.450 45.100 0.106 0.000 0.641 17 G HN 0.466 nan 8.290 nan 0.000 0.530 18 F N 1.084 121.054 119.950 0.033 0.000 2.095 18 F HA 0.105 4.633 4.527 0.001 0.000 0.298 18 F C 2.535 178.369 175.800 0.056 0.000 1.104 18 F CA 2.135 60.161 58.000 0.043 0.000 1.232 18 F CB -0.395 38.634 39.000 0.047 0.000 0.987 18 F HN 0.213 nan 8.300 nan 0.000 0.475 19 L N -0.934 120.292 121.223 0.005 0.000 2.083 19 L HA -0.230 4.110 4.340 0.000 0.000 0.209 19 L C 2.482 179.302 176.870 -0.082 0.000 1.083 19 L CA 1.405 56.197 54.840 -0.081 0.000 0.752 19 L CB -0.887 41.191 42.059 0.032 0.000 0.899 19 L HN 0.101 nan 8.230 nan 0.000 0.433 20 S N -0.510 115.173 115.700 -0.028 0.000 2.368 20 S HA -0.229 4.242 4.470 0.000 0.000 0.224 20 S C 1.861 176.431 174.600 -0.050 0.000 1.029 20 S CA 1.408 59.594 58.200 -0.022 0.000 0.988 20 S CB -0.120 63.085 63.200 0.009 0.000 0.838 20 S HN 0.440 nan 8.310 nan 0.000 0.462 21 E N 1.038 121.202 120.200 -0.061 0.000 2.072 21 E HA -0.103 4.248 4.350 0.000 0.000 0.191 21 E C 1.966 178.483 176.600 -0.138 0.000 0.985 21 E CA 0.774 57.133 56.400 -0.068 0.000 0.801 21 E CB -0.160 29.533 29.700 -0.012 0.000 0.750 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 L N 0.458 121.528 121.223 -0.255 0.000 2.046 22 L HA -0.187 4.153 4.340 0.000 0.000 0.208 22 L C 2.651 179.425 176.870 -0.160 0.000 1.077 22 L CA 1.638 56.318 54.840 -0.268 0.000 0.747 22 L CB -0.599 41.259 42.059 -0.336 0.000 0.896 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 T N -0.861 113.629 114.554 -0.107 0.000 2.684 23 T HA -0.246 4.104 4.350 0.000 0.000 0.267 23 T C 1.884 176.546 174.700 -0.064 0.000 1.036 23 T CA 1.455 63.517 62.100 -0.064 0.000 1.148 23 T CB -0.206 68.639 68.868 -0.038 0.000 0.863 23 T HN 0.405 nan 8.240 nan 0.000 0.436 24 Q N 0.479 120.243 119.800 -0.060 0.000 2.020 24 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 24 Q C 2.750 178.717 176.000 -0.053 0.000 0.982 24 Q CA 1.015 56.790 55.803 -0.046 0.000 0.838 24 Q CB -0.168 28.550 28.738 -0.034 0.000 0.899 24 Q HN 0.476 nan 8.270 nan 0.000 0.423 25 Q N 0.520 120.277 119.800 -0.070 0.000 2.096 25 Q HA -0.128 4.213 4.340 0.000 0.000 0.204 25 Q C 2.232 178.177 176.000 -0.092 0.000 0.982 25 Q CA 1.133 56.893 55.803 -0.072 0.000 0.850 25 Q CB -0.204 28.482 28.738 -0.087 0.000 0.901 25 Q HN 0.435 nan 8.270 nan 0.000 0.422 26 L N 0.027 121.170 121.223 -0.134 0.000 2.093 26 L HA -0.132 4.209 4.340 0.000 0.000 0.208 26 L C 2.485 179.290 176.870 -0.109 0.000 1.085 26 L CA 0.834 55.573 54.840 -0.168 0.000 0.755 26 L CB -0.567 41.376 42.059 -0.193 0.000 0.904 26 L HN 0.126 nan 8.230 nan 0.000 0.435 27 A N -0.586 122.192 122.820 -0.070 0.000 1.865 27 A HA -0.236 4.084 4.320 0.000 0.000 0.217 27 A C 2.255 179.823 177.584 -0.027 0.000 1.191 27 A CA 1.412 53.425 52.037 -0.041 0.000 0.623 27 A CB -0.440 18.542 19.000 -0.029 0.000 0.826 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 Q N -0.674 119.111 119.800 -0.024 0.000 2.030 28 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 28 Q C 2.502 178.510 176.000 0.013 0.000 0.986 28 Q CA 1.754 57.553 55.803 -0.007 0.000 0.843 28 Q CB -0.659 28.074 28.738 -0.008 0.000 0.904 28 Q HN 0.656 nan 8.270 nan 0.000 0.420 29 A N 0.906 123.736 122.820 0.017 0.000 1.933 29 A HA -0.159 4.161 4.320 0.000 0.000 0.218 29 A C 2.254 179.935 177.584 0.160 0.000 1.175 29 A CA 2.214 54.312 52.037 0.102 0.000 0.628 29 A CB -0.673 18.393 19.000 0.110 0.000 0.814 29 A HN 0.567 nan 8.150 nan 0.000 0.444 30 T N -4.981 109.591 114.554 0.030 0.000 3.051 30 T HA 0.379 4.729 4.350 0.000 0.000 0.255 30 T C 1.492 176.215 174.700 0.038 0.000 1.085 30 T CA 1.163 63.285 62.100 0.036 0.000 1.109 30 T CB -0.054 68.764 68.868 -0.084 0.000 0.921 30 T HN 1.723 nan 8.240 nan 0.000 0.488 31 G N 1.585 110.397 108.800 0.019 0.000 2.143 31 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 31 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 31 G C -0.062 174.839 174.900 0.001 0.000 0.991 31 G CA 0.052 45.160 45.100 0.012 0.000 0.689 31 G HN 0.594 nan 8.290 nan 0.000 0.522 32 K N 0.430 120.825 120.400 -0.008 0.000 2.110 32 K HA 0.488 4.808 4.320 0.000 0.000 0.263 32 K C -2.419 174.196 176.600 0.025 0.000 0.975 32 K CA -2.271 54.013 56.287 -0.005 0.000 0.895 32 K CB 1.140 33.618 32.500 -0.037 0.000 1.060 32 K HN -0.014 nan 8.250 nan 0.000 0.448 33 P HA 0.024 nan 4.420 nan 0.000 0.262 33 P C -1.946 175.377 177.300 0.038 0.000 1.182 33 P CA -0.829 62.312 63.100 0.069 0.000 0.761 33 P CB 0.182 31.965 31.700 0.139 0.000 0.795 34 P HA -0.219 nan 4.420 nan 0.000 0.217 34 P C 1.117 178.388 177.300 -0.048 0.000 1.148 34 P CA 1.496 64.582 63.100 -0.024 0.000 0.828 34 P CB -0.062 31.621 31.700 -0.029 0.000 0.783 35 Q N -2.323 117.408 119.800 -0.115 0.000 2.291 35 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 35 Q C 1.215 177.067 176.000 -0.248 0.000 0.976 35 Q CA 1.315 56.992 55.803 -0.208 0.000 0.875 35 Q CB -0.939 27.599 28.738 -0.334 0.000 0.927 35 Q HN 0.437 nan 8.270 nan 0.000 0.450 36 Y N -0.588 119.667 120.300 -0.075 0.000 2.457 36 Y HA 0.149 4.700 4.550 0.000 0.000 0.263 36 Y C 0.166 176.007 175.900 -0.097 0.000 1.164 36 Y CA -0.782 57.242 58.100 -0.128 0.000 1.274 36 Y CB 0.579 38.919 38.460 -0.200 0.000 1.097 36 Y HN -0.006 nan 8.280 nan 0.000 0.523 37 I N 1.127 121.735 120.570 0.063 0.000 2.416 37 I HA 0.295 4.465 4.170 0.000 0.000 0.288 37 I C 0.473 176.617 176.117 0.044 0.000 1.051 37 I CA -0.699 60.622 61.300 0.035 0.000 1.375 37 I CB 0.092 38.096 38.000 0.005 0.000 1.407 37 I HN -0.028 nan 8.210 nan 0.000 0.516 38 A N 7.294 130.150 122.820 0.060 0.000 2.330 38 A HA 0.798 5.118 4.320 0.000 0.000 0.327 38 A C -0.422 177.221 177.584 0.099 0.000 1.155 38 A CA -0.493 51.587 52.037 0.071 0.000 0.803 38 A CB 1.584 20.627 19.000 0.072 0.000 1.208 38 A HN 0.601 nan 8.150 nan 0.000 0.477 39 V N 0.205 120.177 119.914 0.096 0.000 2.789 39 V HA 0.758 4.879 4.120 0.000 0.000 0.311 39 V C -0.690 175.496 176.094 0.153 0.000 1.073 39 V CA -0.530 61.852 62.300 0.136 0.000 0.921 39 V CB 1.479 33.364 31.823 0.102 0.000 1.009 39 V HN 1.080 nan 8.190 nan 0.000 0.426 40 H N 1.898 120.970 119.070 0.004 0.000 2.877 40 H HA 0.779 5.336 4.556 0.000 0.000 0.347 40 H C -2.115 173.201 175.328 -0.020 0.000 1.042 40 H CA -0.642 55.400 56.048 -0.009 0.000 1.276 40 H CB 2.364 32.108 29.762 -0.029 0.000 1.681 40 H HN 0.707 nan 8.280 nan 0.000 0.521 41 V N 6.120 126.148 119.914 0.190 0.000 2.487 41 V HA 0.255 4.375 4.120 0.000 0.000 0.298 41 V C -0.471 175.639 176.094 0.026 0.000 1.028 41 V CA -0.721 61.626 62.300 0.077 0.000 0.860 41 V CB 1.666 33.629 31.823 0.234 0.000 0.991 41 V HN 0.538 nan 8.190 nan 0.000 0.427 42 V N 7.328 127.187 119.914 -0.091 0.000 2.305 42 V HA 0.399 4.520 4.120 0.000 0.000 0.275 42 V C -2.092 173.986 176.094 -0.026 0.000 1.020 42 V CA -1.314 60.946 62.300 -0.066 0.000 0.811 42 V CB 1.340 33.065 31.823 -0.163 0.000 1.031 42 V HN 0.706 nan 8.190 nan 0.000 0.439 43 P HA 0.342 nan 4.420 nan 0.000 0.297 43 P C -0.207 177.092 177.300 -0.002 0.000 1.307 43 P CA -0.101 62.998 63.100 -0.002 0.000 0.773 43 P CB 0.824 32.525 31.700 0.002 0.000 1.265 44 D N -2.635 117.762 120.400 -0.006 0.000 2.911 44 D HA -0.122 4.519 4.640 0.000 0.000 0.227 44 D C -0.038 176.261 176.300 -0.001 0.000 1.164 44 D CA 1.045 55.043 54.000 -0.003 0.000 0.782 44 D CB -0.674 40.126 40.800 0.001 0.000 1.094 44 D HN 0.390 nan 8.370 nan 0.000 0.425 45 Q N 0.011 119.809 119.800 -0.003 0.000 2.306 45 Q HA 0.372 4.712 4.340 0.000 0.000 0.241 45 Q C 0.413 176.415 176.000 0.003 0.000 0.948 45 Q CA -0.569 55.233 55.803 -0.001 0.000 0.886 45 Q CB 1.163 29.899 28.738 -0.005 0.000 1.227 45 Q HN 0.254 nan 8.270 nan 0.000 0.457 46 L N 4.200 125.426 121.223 0.006 0.000 2.302 46 L HA 0.317 4.657 4.340 0.000 0.000 0.285 46 L C -0.666 176.212 176.870 0.013 0.000 1.090 46 L CA 0.457 55.301 54.840 0.008 0.000 0.866 46 L CB -0.394 41.670 42.059 0.007 0.000 1.244 46 L HN 0.618 nan 8.230 nan 0.000 0.435 47 M N 3.592 123.203 119.600 0.018 0.000 2.622 47 M HA 0.981 5.461 4.480 0.000 0.000 0.276 47 M C -1.286 175.036 176.300 0.038 0.000 1.265 47 M CA -0.763 54.554 55.300 0.028 0.000 0.850 47 M CB 1.994 34.616 32.600 0.036 0.000 1.720 47 M HN 0.343 nan 8.290 nan 0.000 0.465 48 A N 1.013 123.862 122.820 0.049 0.000 2.539 48 A HA 0.901 5.221 4.320 0.000 0.000 0.296 48 A C -2.263 175.382 177.584 0.102 0.000 1.073 48 A CA -0.588 51.488 52.037 0.065 0.000 0.700 48 A CB 1.828 20.850 19.000 0.036 0.000 1.296 48 A HN 0.907 nan 8.150 nan 0.000 0.405 49 F N 1.227 121.148 119.950 -0.048 0.000 2.579 49 F HA 0.529 5.056 4.527 0.000 0.000 0.325 49 F C 1.000 176.765 175.800 -0.059 0.000 1.162 49 F CA 0.762 58.713 58.000 -0.082 0.000 0.946 49 F CB 1.840 40.752 39.000 -0.147 0.000 1.211 49 F HN 1.504 nan 8.300 nan 0.000 0.447 50 G N 3.258 112.032 108.800 -0.043 0.000 2.179 50 G HA2 -0.033 3.927 3.960 0.000 0.000 0.257 50 G HA3 -0.033 3.927 3.960 0.000 0.000 0.257 50 G C 1.082 176.009 174.900 0.046 0.000 1.010 50 G CA 0.551 45.676 45.100 0.042 0.000 0.736 50 G HN 2.176 nan 8.290 nan 0.000 0.513 51 G N -1.873 106.942 108.800 0.026 0.000 2.205 51 G HA2 0.018 3.979 3.960 0.000 0.000 0.261 51 G HA3 0.018 3.979 3.960 0.000 0.000 0.261 51 G C 0.590 175.512 174.900 0.037 0.000 0.980 51 G CA 1.445 46.560 45.100 0.024 0.000 0.632 51 G HN 2.231 nan 8.290 nan 0.000 0.533 52 S N -0.024 115.713 115.700 0.061 0.000 2.525 52 S HA 0.641 5.111 4.470 0.000 0.000 0.290 52 S C 1.340 175.971 174.600 0.050 0.000 1.152 52 S CA 0.739 58.969 58.200 0.051 0.000 1.072 52 S CB 1.485 64.715 63.200 0.051 0.000 1.027 52 S HN 1.287 nan 8.310 nan 0.000 0.500 53 S N 2.626 118.343 115.700 0.028 0.000 2.597 53 S HA 0.246 4.716 4.470 0.000 0.000 0.224 53 S C 0.244 174.848 174.600 0.006 0.000 0.955 53 S CA -0.495 57.717 58.200 0.020 0.000 0.933 53 S CB -0.203 63.004 63.200 0.012 0.000 0.788 53 S HN 0.702 nan 8.310 nan 0.000 0.488 54 E N 2.918 123.118 120.200 -0.000 0.000 2.425 54 E HA 0.245 4.595 4.350 0.000 0.000 0.258 54 E C -2.558 174.020 176.600 -0.036 0.000 1.151 54 E CA -2.201 54.186 56.400 -0.022 0.000 0.958 54 E CB -0.372 29.309 29.700 -0.032 0.000 0.968 54 E HN 0.166 nan 8.360 nan 0.000 0.451 55 P HA -0.089 nan 4.420 nan 0.000 0.261 55 P C -0.518 176.724 177.300 -0.097 0.000 1.173 55 P CA 0.443 63.506 63.100 -0.062 0.000 0.760 55 P CB 0.254 31.914 31.700 -0.065 0.000 0.783 56 C N 1.530 120.784 119.300 -0.078 0.000 3.332 56 C HA 0.960 5.420 4.460 0.000 0.000 0.329 56 C C -1.140 173.823 174.990 -0.046 0.000 1.434 56 C CA -1.031 57.918 59.018 -0.116 0.000 1.314 56 C CB 1.219 28.921 27.740 -0.063 0.000 1.664 56 C HN 0.650 nan 8.230 nan 0.000 0.457 57 A N 0.710 123.513 122.820 -0.030 0.000 2.517 57 A HA 0.803 5.124 4.320 0.000 0.000 0.297 57 A C -1.615 176.018 177.584 0.082 0.000 1.050 57 A CA -0.415 51.637 52.037 0.025 0.000 0.694 57 A CB 0.979 19.998 19.000 0.031 0.000 1.277 57 A HN 1.094 nan 8.150 nan 0.000 0.400 58 L N 1.692 122.960 121.223 0.076 0.000 2.343 58 L HA 0.577 4.917 4.340 0.000 0.000 0.278 58 L C -0.723 176.162 176.870 0.025 0.000 0.996 58 L CA -0.505 54.401 54.840 0.110 0.000 0.831 58 L CB 1.487 43.611 42.059 0.109 0.000 1.232 58 L HN 0.818 nan 8.230 nan 0.000 0.413 59 C N 0.899 120.214 119.300 0.025 0.000 2.913 59 C HA 0.897 5.358 4.460 0.000 0.000 0.322 59 C C 0.104 175.048 174.990 -0.077 0.000 1.292 59 C CA -0.806 58.152 59.018 -0.101 0.000 1.649 59 C CB 1.990 29.696 27.740 -0.056 0.000 2.139 59 C HN 0.842 nan 8.230 nan 0.000 0.475 60 S N 0.318 115.936 115.700 -0.136 0.000 2.541 60 S HA 0.789 5.259 4.470 0.000 0.000 0.271 60 S C -1.536 173.124 174.600 0.101 0.000 1.133 60 S CA -0.544 57.657 58.200 0.002 0.000 0.876 60 S CB 1.559 64.877 63.200 0.198 0.000 1.105 60 S HN 0.893 nan 8.310 nan 0.000 0.470 61 L N 2.390 123.662 121.223 0.083 0.000 2.406 61 L HA 0.647 4.987 4.340 0.000 0.000 0.270 61 L C -1.694 175.295 176.870 0.197 0.000 0.982 61 L CA -0.126 54.863 54.840 0.248 0.000 0.843 61 L CB 1.086 43.288 42.059 0.237 0.000 1.225 61 L HN 0.958 nan 8.230 nan 0.000 0.412 62 H N 2.464 121.666 119.070 0.221 0.000 2.472 62 H HA 0.860 5.417 4.556 0.000 0.000 0.338 62 H C -0.569 174.820 175.328 0.101 0.000 1.133 62 H CA -0.256 55.913 56.048 0.201 0.000 1.216 62 H CB 1.890 31.721 29.762 0.114 0.000 1.497 62 H HN 0.612 nan 8.280 nan 0.000 0.500 63 S N 1.914 117.726 115.700 0.187 0.000 2.537 63 S HA 0.390 4.860 4.470 0.000 0.000 0.271 63 S C -1.231 173.383 174.600 0.023 0.000 1.148 63 S CA -0.805 57.430 58.200 0.058 0.000 0.868 63 S CB 0.747 63.971 63.200 0.041 0.000 1.115 63 S HN 0.556 nan 8.310 nan 0.000 0.461 64 I N 4.292 124.816 120.570 -0.076 0.000 2.278 64 I HA 0.497 4.667 4.170 0.000 0.000 0.296 64 I C 1.076 177.159 176.117 -0.057 0.000 1.121 64 I CA 0.631 61.881 61.300 -0.084 0.000 1.267 64 I CB -0.163 37.716 38.000 -0.202 0.000 1.447 64 I HN 1.050 nan 8.210 nan 0.000 0.509 65 G N 5.652 114.448 108.800 -0.007 0.000 2.782 65 G HA2 -0.225 3.735 3.960 0.000 0.000 0.228 65 G HA3 -0.225 3.735 3.960 0.000 0.000 0.228 65 G C 0.268 175.183 174.900 0.025 0.000 1.372 65 G CA -0.622 44.479 45.100 0.002 0.000 0.862 65 G HN 0.596 nan 8.290 nan 0.000 0.547 66 K N -2.179 118.239 120.400 0.031 0.000 3.230 66 K HA -0.164 4.156 4.320 0.000 0.000 0.285 66 K C 0.285 176.969 176.600 0.140 0.000 1.196 66 K CA 1.619 57.953 56.287 0.079 0.000 0.838 66 K CB -1.549 31.010 32.500 0.099 0.000 1.262 66 K HN 0.889 nan 8.250 nan 0.000 0.492 67 I N 0.468 121.079 120.570 0.068 0.000 2.436 67 I HA 0.639 4.810 4.170 0.000 0.000 0.289 67 I C 0.868 176.957 176.117 -0.047 0.000 1.010 67 I CA -0.187 61.141 61.300 0.047 0.000 1.098 67 I CB 1.694 39.740 38.000 0.077 0.000 1.266 67 I HN 0.253 nan 8.210 nan 0.000 0.434 68 G N 3.009 111.726 108.800 -0.138 0.000 2.451 68 G HA2 0.440 4.400 3.960 0.000 0.000 0.292 68 G HA3 0.440 4.400 3.960 0.000 0.000 0.292 68 G C 0.439 175.220 174.900 -0.199 0.000 1.427 68 G CA -0.067 44.949 45.100 -0.140 0.000 0.792 68 G HN 0.675 nan 8.290 nan 0.000 0.498 69 G N 0.263 108.974 108.800 -0.148 0.000 2.586 69 G HA2 0.071 4.031 3.960 0.000 0.000 0.218 69 G HA3 0.071 4.031 3.960 0.000 0.000 0.218 69 G C 2.062 176.849 174.900 -0.189 0.000 1.216 69 G CA 2.767 47.779 45.100 -0.147 0.000 0.786 69 G HN 1.632 nan 8.290 nan 0.000 0.583 70 A N 0.017 122.730 122.820 -0.178 0.000 1.898 70 A HA -0.054 4.267 4.320 0.000 0.000 0.216 70 A C 2.389 179.792 177.584 -0.302 0.000 1.181 70 A CA 2.007 53.928 52.037 -0.193 0.000 0.620 70 A CB -0.474 18.438 19.000 -0.147 0.000 0.819 70 A HN 0.510 nan 8.150 nan 0.000 0.442 71 Q N -0.306 119.265 119.800 -0.383 0.000 2.084 71 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 71 Q C 1.793 177.165 176.000 -1.045 0.000 0.978 71 Q CA 1.482 56.874 55.803 -0.685 0.000 0.844 71 Q CB -0.264 28.122 28.738 -0.587 0.000 0.898 71 Q HN 0.620 nan 8.270 nan 0.000 0.426 72 N N 0.594 118.847 118.700 -0.745 0.000 2.188 72 N HA -0.103 4.638 4.740 0.000 0.000 0.184 72 N C 1.545 176.759 175.510 -0.493 0.000 1.018 72 N CA 1.007 53.553 53.050 -0.839 0.000 0.858 72 N CB -0.155 37.847 38.487 -0.808 0.000 0.989 72 N HN 0.194 nan 8.380 nan 0.000 0.426 73 R N 0.099 120.404 120.500 -0.326 0.000 2.081 73 R HA -0.021 4.319 4.340 0.000 0.000 0.235 73 R C 2.269 178.486 176.300 -0.139 0.000 1.131 73 R CA 1.236 57.238 56.100 -0.162 0.000 0.960 73 R CB -0.408 29.815 30.300 -0.128 0.000 0.856 73 R HN 0.156 nan 8.270 nan 0.000 0.436 74 S N -0.028 115.530 115.700 -0.237 0.000 2.368 74 S HA -0.141 4.329 4.470 0.000 0.000 0.225 74 S C 1.839 176.420 174.600 -0.033 0.000 1.030 74 S CA 1.064 59.166 58.200 -0.164 0.000 0.999 74 S CB -0.226 62.830 63.200 -0.240 0.000 0.844 74 S HN 0.407 nan 8.310 nan 0.000 0.459 75 Y N 1.246 121.501 120.300 -0.076 0.000 2.181 75 Y HA -0.098 4.452 4.550 0.001 0.000 0.288 75 Y C 3.074 179.012 175.900 0.064 0.000 1.146 75 Y CA 0.772 58.862 58.100 -0.016 0.000 1.164 75 Y CB -0.375 38.097 38.460 0.020 0.000 0.982 75 Y HN 0.282 nan 8.280 nan 0.000 0.515 76 S N 0.122 115.974 115.700 0.254 0.000 2.368 76 S HA -0.203 4.267 4.470 0.000 0.000 0.225 76 S C 1.902 176.580 174.600 0.130 0.000 1.030 76 S CA 1.323 59.665 58.200 0.236 0.000 0.999 76 S CB -0.245 63.086 63.200 0.218 0.000 0.844 76 S HN 0.344 nan 8.310 nan 0.000 0.459 77 K N 0.782 121.229 120.400 0.079 0.000 2.026 77 K HA -0.107 4.213 4.320 0.000 0.000 0.208 77 K C 2.179 178.809 176.600 0.050 0.000 1.048 77 K CA 1.183 57.499 56.287 0.049 0.000 0.929 77 K CB -0.290 32.222 32.500 0.020 0.000 0.713 77 K HN 0.231 nan 8.250 nan 0.000 0.439 78 L N 1.506 122.763 121.223 0.056 0.000 1.994 78 L HA -0.149 4.191 4.340 0.000 0.000 0.208 78 L C 1.987 178.869 176.870 0.020 0.000 1.071 78 L CA 1.643 56.505 54.840 0.036 0.000 0.745 78 L CB -0.461 41.623 42.059 0.040 0.000 0.892 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.514 119.718 121.223 0.016 0.000 2.093 79 L HA -0.227 4.113 4.340 0.000 0.000 0.208 79 L C 2.599 179.517 176.870 0.080 0.000 1.085 79 L CA 1.143 55.978 54.840 -0.009 0.000 0.755 79 L CB -0.792 41.220 42.059 -0.078 0.000 0.904 79 L HN 0.382 nan 8.230 nan 0.000 0.435 80 C N 0.111 119.464 119.300 0.089 0.000 2.440 80 C HA -0.057 4.403 4.460 0.000 0.000 0.278 80 C C 2.915 177.943 174.990 0.063 0.000 1.295 80 C CA 0.772 59.839 59.018 0.081 0.000 1.738 80 C CB -1.459 26.323 27.740 0.069 0.000 1.987 80 C HN 0.699 nan 8.230 nan 0.000 0.492 81 G N 0.395 109.228 108.800 0.054 0.000 2.418 81 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 81 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 81 G C 1.567 176.506 174.900 0.064 0.000 1.158 81 G CA 0.611 45.739 45.100 0.046 0.000 0.771 81 G HN 0.517 nan 8.290 nan 0.000 0.545 82 L N -0.153 121.123 121.223 0.089 0.000 2.056 82 L HA 0.043 4.383 4.340 0.000 0.000 0.207 82 L C 2.883 179.873 176.870 0.201 0.000 1.078 82 L CA 0.481 55.414 54.840 0.155 0.000 0.749 82 L CB -0.308 41.847 42.059 0.161 0.000 0.901 82 L HN 0.187 nan 8.230 nan 0.000 0.433 83 L N -0.700 120.630 121.223 0.178 0.000 2.093 83 L HA -0.157 4.184 4.340 0.000 0.000 0.208 83 L C 2.824 179.717 176.870 0.038 0.000 1.085 83 L CA 0.967 55.888 54.840 0.135 0.000 0.755 83 L CB -0.681 41.459 42.059 0.136 0.000 0.904 83 L HN 0.230 nan 8.230 nan 0.000 0.435 84 A N 0.034 122.874 122.820 0.033 0.000 1.873 84 A HA -0.240 4.080 4.320 0.000 0.000 0.215 84 A C 2.272 179.854 177.584 -0.003 0.000 1.186 84 A CA 1.763 53.800 52.037 0.001 0.000 0.616 84 A CB -0.462 18.540 19.000 0.003 0.000 0.823 84 A HN 0.447 nan 8.150 nan 0.000 0.442 85 E N -0.860 119.351 120.200 0.018 0.000 2.047 85 E HA -0.196 4.154 4.350 0.000 0.000 0.191 85 E C 2.201 178.799 176.600 -0.004 0.000 0.987 85 E CA 0.994 57.402 56.400 0.014 0.000 0.799 85 E CB -0.022 29.699 29.700 0.035 0.000 0.752 85 E HN 0.332 nan 8.360 nan 0.000 0.449 86 R N -0.032 120.467 120.500 -0.002 0.000 2.080 86 R HA 0.085 4.426 4.340 0.000 0.000 0.222 86 R C 2.190 178.368 176.300 -0.204 0.000 1.107 86 R CA 0.740 56.786 56.100 -0.090 0.000 0.980 86 R CB -0.263 29.983 30.300 -0.090 0.000 0.879 86 R HN 0.318 nan 8.270 nan 0.000 0.439 87 L N 0.575 121.682 121.223 -0.194 0.000 2.693 87 L HA 0.263 4.603 4.340 0.000 0.000 0.235 87 L C -0.085 176.721 176.870 -0.106 0.000 1.127 87 L CA -0.263 54.462 54.840 -0.191 0.000 0.914 87 L CB 0.237 42.169 42.059 -0.212 0.000 1.193 87 L HN -0.004 nan 8.230 nan 0.000 0.502 88 R N 0.837 121.292 120.500 -0.075 0.000 3.423 88 R HA -0.125 4.216 4.340 0.000 0.000 0.271 88 R C -0.519 175.745 176.300 -0.059 0.000 1.093 88 R CA 0.652 56.718 56.100 -0.057 0.000 0.730 88 R CB -2.682 27.585 30.300 -0.055 0.000 1.190 88 R HN 0.337 nan 8.270 nan 0.000 0.437 89 I N 0.207 120.742 120.570 -0.058 0.000 2.377 89 I HA 0.153 4.323 4.170 0.000 0.000 0.293 89 I C 1.074 177.144 176.117 -0.078 0.000 0.987 89 I CA -0.500 60.755 61.300 -0.074 0.000 1.185 89 I CB 1.873 39.832 38.000 -0.069 0.000 1.341 89 I HN 0.006 nan 8.210 nan 0.000 0.455 90 S N 6.632 122.267 115.700 -0.109 0.000 2.533 90 S HA 0.178 4.648 4.470 0.000 0.000 0.282 90 S C -1.515 173.007 174.600 -0.131 0.000 1.304 90 S CA -1.059 57.076 58.200 -0.109 0.000 1.063 90 S CB 0.880 64.005 63.200 -0.125 0.000 0.881 90 S HN 0.362 nan 8.310 nan 0.000 0.493 91 P HA -0.126 nan 4.420 nan 0.000 0.217 91 P C 0.619 177.858 177.300 -0.103 0.000 1.148 91 P CA 1.074 64.138 63.100 -0.059 0.000 0.828 91 P CB -0.025 31.666 31.700 -0.016 0.000 0.783 92 D N -1.591 118.726 120.400 -0.139 0.000 2.336 92 D HA -0.076 4.565 4.640 0.000 0.000 0.229 92 D C 0.912 176.923 176.300 -0.481 0.000 1.061 92 D CA 0.376 54.275 54.000 -0.169 0.000 0.875 92 D CB -0.527 40.223 40.800 -0.083 0.000 0.904 92 D HN 0.169 nan 8.370 nan 0.000 0.525 93 R N -0.096 120.004 120.500 -0.667 0.000 2.662 93 R HA 0.327 4.667 4.340 0.000 0.000 0.396 93 R C -0.948 174.749 176.300 -1.004 0.000 1.096 93 R CA -0.242 55.029 56.100 -1.382 0.000 1.081 93 R CB 1.519 31.325 30.300 -0.823 0.000 1.382 93 R HN -0.016 nan 8.270 nan 0.000 0.580 94 V N 0.895 120.477 119.914 -0.553 0.000 2.588 94 V HA 0.403 4.523 4.120 0.000 0.000 0.304 94 V C -0.831 175.334 176.094 0.118 0.000 1.042 94 V CA -0.763 61.453 62.300 -0.140 0.000 0.877 94 V CB 2.092 33.904 31.823 -0.018 0.000 0.996 94 V HN 0.191 nan 8.190 nan 0.000 0.425 95 Y N 4.459 124.883 120.300 0.206 0.000 2.409 95 Y HA 0.692 5.243 4.550 0.001 0.000 0.343 95 Y C -0.161 175.777 175.900 0.064 0.000 0.973 95 Y CA -1.071 57.129 58.100 0.166 0.000 1.064 95 Y CB 2.422 40.985 38.460 0.172 0.000 1.207 95 Y HN 0.454 nan 8.280 nan 0.000 0.452 96 I N 3.455 124.121 120.570 0.160 0.000 2.468 96 I HA 0.220 4.390 4.170 0.000 0.000 0.285 96 I C -1.101 174.810 176.117 -0.342 0.000 1.039 96 I CA -0.483 60.762 61.300 -0.091 0.000 1.074 96 I CB 1.626 39.542 38.000 -0.140 0.000 1.228 96 I HN 0.607 nan 8.210 nan 0.000 0.436 97 N N 5.612 124.110 118.700 -0.337 0.000 2.444 97 N HA 0.385 5.125 4.740 0.000 0.000 0.271 97 N C -1.417 173.644 175.510 -0.749 0.000 1.069 97 N CA -0.450 52.318 53.050 -0.470 0.000 0.965 97 N CB 0.890 39.187 38.487 -0.318 0.000 1.092 97 N HN 0.389 nan 8.380 nan 0.000 0.476 98 Y N 1.911 121.925 120.300 -0.475 0.000 2.342 98 Y HA 0.331 4.882 4.550 0.001 0.000 0.334 98 Y C -0.676 174.847 175.900 -0.627 0.000 1.067 98 Y CA -0.573 57.309 58.100 -0.364 0.000 1.128 98 Y CB 0.824 39.214 38.460 -0.116 0.000 1.200 98 Y HN 0.430 nan 8.280 nan 0.000 0.464 99 Y N 1.351 121.641 120.300 -0.016 0.000 2.338 99 Y HA 0.211 4.761 4.550 0.000 0.000 0.333 99 Y C -0.575 175.347 175.900 0.036 0.000 0.968 99 Y CA -1.411 56.658 58.100 -0.052 0.000 1.123 99 Y CB 1.400 39.717 38.460 -0.238 0.000 1.165 99 Y HN 0.504 nan 8.280 nan 0.000 0.452 100 D N 4.461 124.965 120.400 0.172 0.000 2.411 100 D HA 0.187 4.827 4.640 0.000 0.000 0.225 100 D C -0.484 175.893 176.300 0.128 0.000 1.156 100 D CA -0.147 53.926 54.000 0.123 0.000 0.874 100 D CB 0.527 41.372 40.800 0.076 0.000 1.034 100 D HN 0.330 nan 8.370 nan 0.000 0.502 101 M N 2.545 122.221 119.600 0.128 0.000 2.235 101 M HA 0.175 4.655 4.480 0.000 0.000 0.351 101 M C 0.548 176.887 176.300 0.064 0.000 1.178 101 M CA -0.443 54.923 55.300 0.110 0.000 1.143 101 M CB 0.759 33.429 32.600 0.117 0.000 1.530 101 M HN 0.317 nan 8.290 nan 0.000 0.461 102 N N 1.274 120.014 118.700 0.066 0.000 2.472 102 N HA 0.231 4.971 4.740 0.000 0.000 0.277 102 N C 0.609 176.158 175.510 0.065 0.000 1.081 102 N CA 0.173 53.255 53.050 0.054 0.000 0.973 102 N CB 1.467 39.986 38.487 0.053 0.000 1.105 102 N HN 0.724 nan 8.380 nan 0.000 0.470 103 A N 4.095 126.951 122.820 0.060 0.000 1.997 103 A HA -0.201 4.120 4.320 0.000 0.000 0.221 103 A C 1.997 179.674 177.584 0.155 0.000 1.172 103 A CA 2.212 54.316 52.037 0.111 0.000 0.645 103 A CB -0.771 18.293 19.000 0.107 0.000 0.813 103 A HN 0.809 nan 8.150 nan 0.000 0.454 104 A N -0.685 122.197 122.820 0.103 0.000 2.119 104 A HA -0.055 4.266 4.320 0.000 0.000 0.217 104 A C 1.387 179.023 177.584 0.086 0.000 1.153 104 A CA 1.228 53.317 52.037 0.088 0.000 0.692 104 A CB -0.299 18.737 19.000 0.060 0.000 0.799 104 A HN 0.510 nan 8.150 nan 0.000 0.458 105 N N -0.214 118.541 118.700 0.091 0.000 2.279 105 N HA 0.205 4.945 4.740 0.000 0.000 0.226 105 N C -0.897 174.674 175.510 0.102 0.000 1.126 105 N CA 0.293 53.391 53.050 0.080 0.000 0.846 105 N CB 1.094 39.620 38.487 0.065 0.000 1.050 105 N HN 0.140 nan 8.380 nan 0.000 0.502 106 V N 0.184 120.196 119.914 0.163 0.000 2.443 106 V HA 0.579 4.699 4.120 0.000 0.000 0.293 106 V C 0.536 176.789 176.094 0.266 0.000 1.021 106 V CA -1.117 61.321 62.300 0.231 0.000 0.848 106 V CB 1.532 33.541 31.823 0.310 0.000 0.998 106 V HN 0.119 nan 8.190 nan 0.000 0.424 107 G N 3.094 112.003 108.800 0.181 0.000 2.377 107 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 107 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 107 G C -1.543 173.482 174.900 0.208 0.000 1.150 107 G CA -0.404 44.769 45.100 0.123 0.000 0.847 107 G HN 0.845 nan 8.290 nan 0.000 0.501 108 W N 2.124 123.329 121.300 -0.158 0.000 3.818 108 W HA 0.385 5.045 4.660 0.000 0.000 0.283 108 W C -0.123 176.283 176.519 -0.189 0.000 1.265 108 W CA -0.853 56.395 57.345 -0.163 0.000 1.226 108 W CB 0.478 29.781 29.460 -0.263 0.000 1.281 108 W HN 0.812 nan 8.180 nan 0.000 0.539 109 N N 5.318 123.395 118.700 -1.037 0.000 2.714 109 N HA -0.298 4.442 4.740 0.000 0.000 0.253 109 N C 0.213 175.415 175.510 -0.514 0.000 1.024 109 N CA 1.320 53.763 53.050 -1.011 0.000 0.726 109 N CB -0.681 36.736 38.487 -1.784 0.000 0.908 109 N HN 0.764 nan 8.380 nan 0.000 0.542 110 N N -1.922 116.589 118.700 -0.316 0.000 2.863 110 N HA -0.192 4.548 4.740 0.000 0.000 0.245 110 N C -0.303 175.116 175.510 -0.153 0.000 1.001 110 N CA 1.547 54.481 53.050 -0.193 0.000 0.901 110 N CB -1.121 37.261 38.487 -0.176 0.000 1.124 110 N HN 0.603 nan 8.380 nan 0.000 0.582 111 S N -1.691 113.907 115.700 -0.169 0.000 3.121 111 S HA 0.738 5.208 4.470 0.000 0.000 0.324 111 S C -0.586 173.959 174.600 -0.092 0.000 1.192 111 S CA 0.359 58.491 58.200 -0.112 0.000 0.937 111 S CB 1.502 64.634 63.200 -0.114 0.000 1.336 111 S HN 0.359 nan 8.310 nan 0.000 0.664 112 T N -1.089 113.422 114.554 -0.073 0.000 2.888 112 T HA 0.629 4.979 4.350 0.000 0.000 0.288 112 T C -0.132 174.511 174.700 -0.096 0.000 1.063 112 T CA -0.474 61.600 62.100 -0.043 0.000 1.010 112 T CB 0.560 69.455 68.868 0.046 0.000 1.214 112 T HN 0.350 nan 8.240 nan 0.000 0.533 113 F N 0.931 120.936 119.950 0.091 0.000 2.811 113 F HA 0.478 5.005 4.527 0.000 0.000 0.301 113 F C 1.874 177.691 175.800 0.029 0.000 1.151 113 F CA -0.090 57.941 58.000 0.051 0.000 1.412 113 F CB -0.378 38.608 39.000 -0.023 0.000 1.113 113 F HN 0.792 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.916 122.820 0.161 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.100 52.037 0.105 0.000 0.836 114 A CB 0.000 19.046 19.000 0.076 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486