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 2qan_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N 0.157 120.644 120.500 -0.021 0.000 2.103 2 R HA -0.073 4.267 4.340 0.000 0.000 0.242 2 R C 1.459 177.737 176.300 -0.038 0.000 1.142 2 R CA 2.337 58.418 56.100 -0.032 0.000 0.960 2 R CB -0.871 29.413 30.300 -0.026 0.000 0.858 2 R HN 0.971 nan 8.270 nan 0.000 0.439 3 I N -3.506 117.049 120.570 -0.025 0.000 4.817 3 I HA -0.507 3.663 4.170 0.000 0.000 0.041 3 I C 1.189 177.292 176.117 -0.024 0.000 0.632 3 I CA 2.024 63.311 61.300 -0.022 0.000 0.510 3 I CB -1.243 36.741 38.000 -0.028 0.000 0.512 3 I HN 0.314 nan 8.210 nan 0.000 0.153 4 A N 0.474 123.270 122.820 -0.041 0.000 2.390 4 A HA 0.664 4.984 4.320 0.000 0.000 0.225 4 A C 0.692 178.247 177.584 -0.048 0.000 1.232 4 A CA 1.044 53.058 52.037 -0.040 0.000 0.964 4 A CB 1.103 20.075 19.000 -0.046 0.000 1.064 4 A HN 1.722 nan 8.150 nan 0.000 0.525 5 G N -0.643 108.120 108.800 -0.061 0.000 2.380 5 G HA2 0.388 4.348 3.960 0.000 0.000 0.250 5 G HA3 0.388 4.348 3.960 0.000 0.000 0.250 5 G C 0.215 175.063 174.900 -0.087 0.000 1.578 5 G CA -0.309 44.756 45.100 -0.059 0.000 0.974 5 G HN 0.697 nan 8.290 nan 0.000 0.680 6 I N -0.265 120.267 120.570 -0.063 0.000 4.848 6 I HA -0.397 3.773 4.170 0.000 0.000 0.040 6 I C 1.389 177.451 176.117 -0.092 0.000 0.633 6 I CA 1.931 63.191 61.300 -0.067 0.000 0.429 6 I CB -1.247 36.712 38.000 -0.068 0.000 0.454 6 I HN 0.818 nan 8.210 nan 0.000 0.152 7 N N 3.386 121.990 118.700 -0.161 0.000 1.801 7 N HA 0.030 4.770 4.740 0.000 0.000 0.315 7 N C -0.375 175.074 175.510 -0.101 0.000 1.326 7 N CA 0.713 53.656 53.050 -0.179 0.000 0.840 7 N CB -0.258 38.056 38.487 -0.289 0.000 1.126 7 N HN 0.424 nan 8.380 nan 0.000 0.499 8 I N -0.092 120.437 120.570 -0.068 0.000 2.833 8 I HA 0.351 4.521 4.170 0.000 0.000 0.286 8 I C -2.417 173.689 176.117 -0.019 0.000 1.287 8 I CA -2.253 59.026 61.300 -0.035 0.000 1.046 8 I CB 0.911 38.898 38.000 -0.021 0.000 1.612 8 I HN 0.169 nan 8.210 nan 0.000 0.585 9 P HA 0.243 nan 4.420 nan 0.000 0.271 9 P C -0.906 176.419 177.300 0.042 0.000 1.216 9 P CA 0.407 63.509 63.100 0.003 0.000 0.771 9 P CB 1.362 33.062 31.700 0.001 0.000 0.864 10 D N 1.185 121.629 120.400 0.074 0.000 2.552 10 D HA 0.211 4.851 4.640 0.000 0.000 0.239 10 D C 0.451 176.946 176.300 0.325 0.000 1.139 10 D CA -0.282 53.840 54.000 0.202 0.000 0.914 10 D CB 1.319 42.287 40.800 0.280 0.000 1.461 10 D HN 0.476 nan 8.370 nan 0.000 0.462 11 H N -0.757 118.326 119.070 0.021 0.000 4.955 11 H HA -0.178 4.378 4.556 0.000 0.000 0.059 11 H C 0.166 175.524 175.328 0.050 0.000 0.580 11 H CA 1.725 57.791 56.048 0.030 0.000 0.969 11 H CB -1.152 28.619 29.762 0.014 0.000 0.469 11 H HN 0.251 nan 8.280 nan 0.000 0.792 12 K N 3.041 123.545 120.400 0.173 0.000 2.559 12 K HA -0.016 4.304 4.320 0.000 0.000 0.279 12 K C 0.242 176.935 176.600 0.154 0.000 0.967 12 K CA 0.528 56.863 56.287 0.080 0.000 1.000 12 K CB -0.274 32.243 32.500 0.029 0.000 0.890 12 K HN 0.583 nan 8.250 nan 0.000 0.501 13 H N -0.005 119.086 119.070 0.035 0.000 2.998 13 H HA -0.063 4.493 4.556 0.000 0.000 0.353 13 H C 1.457 176.798 175.328 0.021 0.000 1.099 13 H CA 0.006 56.068 56.048 0.023 0.000 1.393 13 H CB 0.652 30.426 29.762 0.019 0.000 1.343 13 H HN 0.741 nan 8.280 nan 0.000 0.609 14 A N 3.364 126.264 122.820 0.132 0.000 1.917 14 A HA -0.228 4.092 4.320 0.000 0.000 0.219 14 A C 2.398 180.025 177.584 0.072 0.000 1.182 14 A CA 2.231 54.312 52.037 0.073 0.000 0.633 14 A CB -0.907 18.115 19.000 0.037 0.000 0.819 14 A HN 0.537 nan 8.150 nan 0.000 0.448 15 V N -0.055 119.910 119.914 0.086 0.000 2.223 15 V HA -0.257 3.863 4.120 0.000 0.000 0.244 15 V C 2.385 178.520 176.094 0.067 0.000 1.045 15 V CA 1.825 64.167 62.300 0.071 0.000 1.000 15 V CB -1.064 30.804 31.823 0.075 0.000 0.635 15 V HN 0.619 nan 8.190 nan 0.000 0.445 16 I N 0.443 121.059 120.570 0.078 0.000 2.530 16 I HA -0.212 3.958 4.170 0.000 0.000 0.257 16 I C 2.305 178.444 176.117 0.037 0.000 1.179 16 I CA 1.475 62.802 61.300 0.045 0.000 1.440 16 I CB -0.250 37.758 38.000 0.014 0.000 1.087 16 I HN 0.334 nan 8.210 nan 0.000 0.440 17 A N 0.690 123.539 122.820 0.048 0.000 1.878 17 A HA -0.024 4.296 4.320 0.000 0.000 0.213 17 A C 2.131 179.730 177.584 0.024 0.000 1.192 17 A CA 0.679 52.737 52.037 0.035 0.000 0.619 17 A CB -0.779 18.249 19.000 0.047 0.000 0.837 17 A HN 0.428 nan 8.150 nan 0.000 0.446 18 L N 0.657 121.899 121.223 0.031 0.000 2.081 18 L HA -0.240 4.100 4.340 0.000 0.000 0.212 18 L C 2.933 179.818 176.870 0.026 0.000 1.080 18 L CA 1.950 56.805 54.840 0.025 0.000 0.754 18 L CB -0.794 41.285 42.059 0.034 0.000 0.893 18 L HN 0.676 nan 8.230 nan 0.000 0.433 19 T N -4.695 109.881 114.554 0.038 0.000 2.849 19 T HA -0.185 4.165 4.350 0.000 0.000 0.270 19 T C 1.873 176.601 174.700 0.047 0.000 1.066 19 T CA 1.409 63.537 62.100 0.048 0.000 1.130 19 T CB -0.478 68.419 68.868 0.049 0.000 0.864 19 T HN 0.260 nan 8.240 nan 0.000 0.481 20 S N 1.261 116.975 115.700 0.023 0.000 2.440 20 S HA 0.115 4.585 4.470 0.000 0.000 0.238 20 S C 0.895 175.465 174.600 -0.051 0.000 1.010 20 S CA 0.367 58.570 58.200 0.006 0.000 0.972 20 S CB -0.694 62.489 63.200 -0.030 0.000 0.774 20 S HN 0.595 nan 8.310 nan 0.000 0.501 21 I N 2.827 123.368 120.570 -0.048 0.000 2.576 21 I HA -0.050 4.120 4.170 0.000 0.000 0.288 21 I C -0.206 175.929 176.117 0.029 0.000 1.126 21 I CA -0.037 61.212 61.300 -0.085 0.000 1.362 21 I CB -0.289 37.688 38.000 -0.038 0.000 1.419 21 I HN 0.267 nan 8.210 nan 0.000 0.533 22 Y N 6.483 126.768 120.300 -0.025 0.000 2.813 22 Y HA -0.061 4.489 4.550 0.000 0.000 0.394 22 Y C 1.540 177.400 175.900 -0.066 0.000 1.407 22 Y CA -0.085 57.993 58.100 -0.038 0.000 1.878 22 Y CB -0.310 38.125 38.460 -0.040 0.000 1.310 22 Y HN 0.942 nan 8.280 nan 0.000 0.470 23 G N 1.333 110.191 108.800 0.097 0.000 2.321 23 G HA2 -0.098 3.862 3.960 0.000 0.000 0.174 23 G HA3 -0.098 3.862 3.960 0.000 0.000 0.174 23 G C -0.607 174.307 174.900 0.022 0.000 1.008 23 G CA -0.242 44.847 45.100 -0.017 0.000 0.739 23 G HN 0.782 nan 8.290 nan 0.000 0.502 24 V N -1.513 118.451 119.914 0.084 0.000 2.789 24 V HA 1.024 5.144 4.120 0.000 0.000 0.311 24 V C 0.363 176.520 176.094 0.106 0.000 1.073 24 V CA -0.043 62.337 62.300 0.133 0.000 0.921 24 V CB 1.604 33.505 31.823 0.129 0.000 1.009 24 V HN 1.192 nan 8.190 nan 0.000 0.426 25 G N 1.745 110.609 108.800 0.108 0.000 2.735 25 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 25 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 25 G C 0.242 175.180 174.900 0.064 0.000 1.279 25 G CA -0.795 44.351 45.100 0.077 0.000 1.019 25 G HN 0.673 nan 8.290 nan 0.000 0.497 26 K N -0.525 119.905 120.400 0.050 0.000 2.163 26 K HA -0.163 4.157 4.320 0.000 0.000 0.210 26 K C 2.514 179.137 176.600 0.039 0.000 1.048 26 K CA 2.148 58.461 56.287 0.042 0.000 0.928 26 K CB -0.740 31.781 32.500 0.035 0.000 0.716 26 K HN 0.498 nan 8.250 nan 0.000 0.459 27 T N 0.726 115.303 114.554 0.039 0.000 2.639 27 T HA -0.088 4.262 4.350 0.000 0.000 0.261 27 T C 1.966 176.683 174.700 0.029 0.000 1.053 27 T CA 0.717 62.833 62.100 0.027 0.000 1.158 27 T CB -0.114 68.766 68.868 0.020 0.000 0.863 27 T HN 0.168 nan 8.240 nan 0.000 0.413 28 R N 0.917 121.446 120.500 0.048 0.000 2.105 28 R HA -0.076 4.264 4.340 0.000 0.000 0.239 28 R C 2.838 179.176 176.300 0.063 0.000 1.135 28 R CA 1.510 57.647 56.100 0.061 0.000 0.967 28 R CB -0.729 29.658 30.300 0.145 0.000 0.861 28 R HN 0.405 nan 8.270 nan 0.000 0.442 29 S N 0.335 116.073 115.700 0.063 0.000 2.371 29 S HA -0.126 4.344 4.470 0.000 0.000 0.224 29 S C 1.944 176.568 174.600 0.041 0.000 1.029 29 S CA 1.328 59.560 58.200 0.054 0.000 0.978 29 S CB -0.015 63.218 63.200 0.054 0.000 0.833 29 S HN 0.309 nan 8.310 nan 0.000 0.466 30 K N 0.309 120.731 120.400 0.036 0.000 2.148 30 K HA 0.072 4.392 4.320 0.000 0.000 0.204 30 K C 2.031 178.642 176.600 0.019 0.000 1.050 30 K CA 1.046 57.350 56.287 0.028 0.000 0.942 30 K CB -0.395 32.121 32.500 0.026 0.000 0.724 30 K HN 0.440 nan 8.250 nan 0.000 0.446 31 A N 1.169 123.999 122.820 0.017 0.000 1.903 31 A HA -0.039 4.281 4.320 0.000 0.000 0.213 31 A C 2.026 179.616 177.584 0.011 0.000 1.185 31 A CA 0.768 52.810 52.037 0.008 0.000 0.628 31 A CB -0.478 18.521 19.000 -0.002 0.000 0.830 31 A HN 0.410 nan 8.150 nan 0.000 0.446 32 I N -0.152 120.430 120.570 0.020 0.000 2.315 32 I HA -0.288 3.882 4.170 0.000 0.000 0.251 32 I C 2.157 178.285 176.117 0.018 0.000 1.125 32 I CA 1.116 62.431 61.300 0.024 0.000 1.392 32 I CB -0.062 37.961 38.000 0.039 0.000 1.065 32 I HN 0.364 nan 8.210 nan 0.000 0.424 33 L N 0.370 121.603 121.223 0.017 0.000 1.937 33 L HA -0.216 4.124 4.340 0.000 0.000 0.213 33 L C 2.836 179.709 176.870 0.006 0.000 1.077 33 L CA 1.625 56.472 54.840 0.012 0.000 0.758 33 L CB -1.015 41.051 42.059 0.012 0.000 0.888 33 L HN 0.264 nan 8.230 nan 0.000 0.433 34 A N -0.016 122.806 122.820 0.004 0.000 1.892 34 A HA -0.291 4.029 4.320 0.000 0.000 0.218 34 A C 2.472 180.057 177.584 0.001 0.000 1.188 34 A CA 2.253 54.290 52.037 0.001 0.000 0.631 34 A CB -1.086 17.914 19.000 -0.000 0.000 0.822 34 A HN 0.499 nan 8.150 nan 0.000 0.447 35 A N -0.729 122.092 122.820 0.002 0.000 1.986 35 A HA 0.090 4.410 4.320 0.000 0.000 0.220 35 A C 2.361 179.947 177.584 0.003 0.000 1.171 35 A CA 2.379 54.417 52.037 0.002 0.000 0.640 35 A CB -0.743 18.258 19.000 0.002 0.000 0.811 35 A HN 1.189 nan 8.150 nan 0.000 0.451 36 A N -2.443 120.380 122.820 0.005 0.000 2.044 36 A HA 0.445 4.765 4.320 0.000 0.000 0.213 36 A C 1.635 179.220 177.584 0.002 0.000 1.169 36 A CA 1.248 53.289 52.037 0.006 0.000 0.724 36 A CB -0.380 18.626 19.000 0.009 0.000 0.840 36 A HN 1.967 nan 8.150 nan 0.000 0.463 37 G N -0.350 108.450 108.800 0.001 0.000 2.309 37 G HA2 -0.040 3.920 3.960 0.000 0.000 0.183 37 G HA3 -0.040 3.920 3.960 0.000 0.000 0.183 37 G C -0.466 174.432 174.900 -0.004 0.000 1.063 37 G CA -0.028 45.070 45.100 -0.002 0.000 0.768 37 G HN 0.391 nan 8.290 nan 0.000 0.490 38 I N -0.271 120.297 120.570 -0.003 0.000 2.608 38 I HA 0.787 4.957 4.170 0.000 0.000 0.295 38 I C 0.882 176.993 176.117 -0.010 0.000 1.049 38 I CA -0.894 60.402 61.300 -0.006 0.000 1.063 38 I CB 1.165 39.164 38.000 -0.001 0.000 1.248 38 I HN 0.333 nan 8.210 nan 0.000 0.424 39 A N 4.932 127.740 122.820 -0.019 0.000 2.251 39 A HA 0.313 4.633 4.320 0.000 0.000 0.277 39 A C 1.024 178.590 177.584 -0.030 0.000 1.313 39 A CA 0.293 52.312 52.037 -0.029 0.000 0.813 39 A CB 0.400 19.373 19.000 -0.044 0.000 1.210 39 A HN 0.799 nan 8.150 nan 0.000 0.509 40 E N -1.166 119.005 120.200 -0.047 0.000 2.228 40 E HA -0.028 4.322 4.350 0.000 0.000 0.197 40 E C 1.013 177.539 176.600 -0.123 0.000 0.909 40 E CA 0.536 56.912 56.400 -0.040 0.000 0.911 40 E CB -0.381 29.309 29.700 -0.016 0.000 0.887 40 E HN 0.640 nan 8.360 nan 0.000 0.481 41 D N 1.685 121.933 120.400 -0.252 0.000 2.264 41 D HA -0.072 4.568 4.640 0.000 0.000 0.208 41 D C 0.829 176.880 176.300 -0.417 0.000 0.966 41 D CA 0.348 53.978 54.000 -0.618 0.000 0.864 41 D CB -0.204 40.336 40.800 -0.434 0.000 0.933 41 D HN 0.034 nan 8.370 nan 0.000 0.499 42 V N -0.001 119.806 119.914 -0.179 0.000 2.625 42 V HA -0.057 4.063 4.120 0.000 0.000 0.305 42 V C 0.250 176.325 176.094 -0.031 0.000 1.055 42 V CA -0.541 61.707 62.300 -0.086 0.000 1.209 42 V CB -0.143 31.651 31.823 -0.048 0.000 0.877 42 V HN -0.137 nan 8.190 nan 0.000 0.489 43 K N 5.288 125.684 120.400 -0.006 0.000 2.310 43 K HA 0.386 4.706 4.320 0.000 0.000 0.290 43 K C 0.867 177.481 176.600 0.024 0.000 1.077 43 K CA -0.243 56.068 56.287 0.040 0.000 0.922 43 K CB 0.711 33.224 32.500 0.022 0.000 1.057 43 K HN 0.718 nan 8.250 nan 0.000 0.479 44 I N 0.483 121.078 120.570 0.041 0.000 2.229 44 I HA -0.402 3.768 4.170 0.000 0.000 0.250 44 I C 1.710 177.839 176.117 0.020 0.000 1.096 44 I CA 1.715 63.033 61.300 0.029 0.000 1.358 44 I CB -1.393 36.628 38.000 0.036 0.000 1.047 44 I HN 0.578 nan 8.210 nan 0.000 0.422 45 S N 1.746 117.461 115.700 0.025 0.000 2.345 45 S HA -0.210 4.260 4.470 0.000 0.000 0.219 45 S C 1.902 176.492 174.600 -0.017 0.000 1.031 45 S CA 0.957 59.163 58.200 0.010 0.000 0.984 45 S CB -0.935 62.272 63.200 0.012 0.000 0.874 45 S HN 0.724 nan 8.310 nan 0.000 0.451 46 E N 2.243 122.424 120.200 -0.033 0.000 2.204 46 E HA 0.028 4.378 4.350 0.000 0.000 0.194 46 E C 0.653 177.240 176.600 -0.022 0.000 0.989 46 E CA 0.174 56.552 56.400 -0.037 0.000 0.824 46 E CB -0.986 28.687 29.700 -0.045 0.000 0.756 46 E HN 0.589 nan 8.360 nan 0.000 0.477 47 L N 1.880 123.094 121.223 -0.014 0.000 2.558 47 L HA -0.070 4.270 4.340 0.000 0.000 0.301 47 L C 0.448 177.312 176.870 -0.010 0.000 1.267 47 L CA 0.145 54.979 54.840 -0.011 0.000 0.854 47 L CB 0.112 42.168 42.059 -0.005 0.000 1.103 47 L HN 0.171 nan 8.230 nan 0.000 0.522 48 S N 0.617 116.312 115.700 -0.009 0.000 2.655 48 S HA 0.039 4.509 4.470 0.000 0.000 0.265 48 S C 0.770 175.367 174.600 -0.005 0.000 1.240 48 S CA -0.666 57.529 58.200 -0.008 0.000 0.986 48 S CB 1.524 64.719 63.200 -0.008 0.000 0.985 48 S HN 0.687 nan 8.310 nan 0.000 0.562 49 E N 1.850 122.047 120.200 -0.004 0.000 2.017 49 E HA -0.186 4.164 4.350 0.000 0.000 0.220 49 E C 2.153 178.752 176.600 -0.002 0.000 1.032 49 E CA 2.159 58.557 56.400 -0.003 0.000 0.888 49 E CB -1.266 28.433 29.700 -0.003 0.000 0.801 49 E HN 0.746 nan 8.360 nan 0.000 0.503 50 G N -0.060 108.739 108.800 -0.002 0.000 2.550 50 G HA2 -0.372 3.588 3.960 0.000 0.000 0.222 50 G HA3 -0.372 3.588 3.960 0.000 0.000 0.222 50 G C 1.350 176.250 174.900 -0.001 0.000 1.113 50 G CA 1.241 46.340 45.100 -0.002 0.000 0.748 50 G HN 0.467 nan 8.290 nan 0.000 0.585 51 Q N -0.912 118.887 119.800 -0.002 0.000 2.561 51 Q HA 0.073 4.413 4.340 0.000 0.000 0.217 51 Q C 1.843 177.843 176.000 0.000 0.000 0.980 51 Q CA 0.523 56.324 55.803 -0.002 0.000 0.927 51 Q CB 0.087 28.822 28.738 -0.005 0.000 0.980 51 Q HN 0.613 nan 8.270 nan 0.000 0.525 52 I N -0.712 119.859 120.570 0.001 0.000 4.471 52 I HA -0.025 4.145 4.170 0.000 0.000 0.326 52 I C 0.713 176.832 176.117 0.002 0.000 1.300 52 I CA 0.342 61.643 61.300 0.002 0.000 1.237 52 I CB 0.619 38.620 38.000 0.002 0.000 1.195 52 I HN -0.128 nan 8.210 nan 0.000 0.427 53 D N 0.620 121.020 120.400 0.002 0.000 2.078 53 D HA -0.196 4.444 4.640 0.000 0.000 0.193 53 D C 2.207 178.509 176.300 0.004 0.000 0.990 53 D CA 2.428 56.430 54.000 0.002 0.000 0.827 53 D CB -1.050 39.751 40.800 0.001 0.000 0.975 53 D HN 0.416 nan 8.370 nan 0.000 0.451 54 T N 0.462 115.018 114.554 0.004 0.000 2.699 54 T HA -0.188 4.162 4.350 0.000 0.000 0.268 54 T C 2.266 176.972 174.700 0.009 0.000 1.036 54 T CA 1.191 63.295 62.100 0.006 0.000 1.147 54 T CB -0.912 67.959 68.868 0.005 0.000 0.862 54 T HN 0.141 nan 8.240 nan 0.000 0.446 55 L N 0.917 122.145 121.223 0.009 0.000 1.957 55 L HA -0.242 4.098 4.340 0.000 0.000 0.228 55 L C 3.212 180.090 176.870 0.014 0.000 1.086 55 L CA 2.304 57.152 54.840 0.013 0.000 0.796 55 L CB -0.887 41.178 42.059 0.010 0.000 0.900 55 L HN 0.225 nan 8.230 nan 0.000 0.439 56 R N 0.098 120.604 120.500 0.009 0.000 2.136 56 R HA -0.256 4.084 4.340 0.000 0.000 0.242 56 R C 2.032 178.340 176.300 0.012 0.000 1.131 56 R CA 2.274 58.379 56.100 0.007 0.000 0.937 56 R CB -0.769 29.533 30.300 0.002 0.000 0.863 56 R HN 0.400 nan 8.270 nan 0.000 0.435 57 D N -0.088 120.319 120.400 0.011 0.000 2.133 57 D HA -0.188 4.452 4.640 0.000 0.000 0.195 57 D C 1.839 178.151 176.300 0.019 0.000 0.997 57 D CA 1.392 55.400 54.000 0.013 0.000 0.840 57 D CB 0.044 40.850 40.800 0.010 0.000 0.947 57 D HN 0.306 nan 8.370 nan 0.000 0.452 58 E N -0.744 119.469 120.200 0.022 0.000 2.122 58 E HA -0.059 4.291 4.350 0.000 0.000 0.190 58 E C 1.924 178.551 176.600 0.045 0.000 0.977 58 E CA 0.148 56.565 56.400 0.029 0.000 0.820 58 E CB 0.160 29.874 29.700 0.024 0.000 0.770 58 E HN 0.075 nan 8.360 nan 0.000 0.462 59 V N 0.627 120.569 119.914 0.045 0.000 3.078 59 V HA -0.116 4.004 4.120 0.000 0.000 0.265 59 V C 1.933 178.067 176.094 0.066 0.000 1.122 59 V CA 1.504 63.843 62.300 0.065 0.000 1.141 59 V CB -0.298 31.552 31.823 0.046 0.000 0.735 59 V HN 0.396 nan 8.190 nan 0.000 0.498 60 A N -0.179 122.669 122.820 0.047 0.000 2.070 60 A HA -0.125 4.195 4.320 0.000 0.000 0.220 60 A C 2.160 179.781 177.584 0.061 0.000 1.159 60 A CA 1.363 53.424 52.037 0.040 0.000 0.656 60 A CB -0.344 18.672 19.000 0.027 0.000 0.800 60 A HN 0.517 nan 8.150 nan 0.000 0.453 61 K N -0.402 120.047 120.400 0.082 0.000 1.964 61 K HA -0.031 4.289 4.320 0.000 0.000 0.218 61 K C 0.753 177.463 176.600 0.183 0.000 1.043 61 K CA 0.331 56.680 56.287 0.103 0.000 0.966 61 K CB -1.062 31.489 32.500 0.085 0.000 0.739 61 K HN 0.401 nan 8.250 nan 0.000 0.443 62 F N 2.218 122.174 119.950 0.009 0.000 2.545 62 F HA 0.005 4.532 4.527 0.000 0.000 0.348 62 F C 0.355 176.163 175.800 0.013 0.000 1.163 62 F CA -1.199 56.808 58.000 0.011 0.000 1.331 62 F CB 0.287 39.294 39.000 0.013 0.000 1.138 62 F HN -0.239 nan 8.300 nan 0.000 0.602 63 V N 5.799 125.601 119.914 -0.187 0.000 2.715 63 V HA 0.431 4.551 4.120 0.000 0.000 0.299 63 V C 0.093 175.921 176.094 -0.444 0.000 1.054 63 V CA 0.166 62.300 62.300 -0.277 0.000 1.077 63 V CB 0.869 32.562 31.823 -0.217 0.000 0.972 63 V HN 0.715 nan 8.190 nan 0.000 0.484 64 V N 0.434 120.218 119.914 -0.217 0.000 3.112 64 V HA 0.737 4.857 4.120 0.000 0.000 0.310 64 V C 0.370 176.427 176.094 -0.061 0.000 1.364 64 V CA -0.840 61.364 62.300 -0.159 0.000 1.058 64 V CB 1.371 33.136 31.823 -0.097 0.000 1.079 64 V HN 0.683 nan 8.190 nan 0.000 0.463 65 E N 0.836 121.046 120.200 0.016 0.000 3.534 65 E HA -0.378 3.972 4.350 0.000 0.000 0.444 65 E C 1.457 178.095 176.600 0.063 0.000 1.628 65 E CA 2.337 58.803 56.400 0.109 0.000 1.458 65 E CB -1.728 28.006 29.700 0.056 0.000 1.419 65 E HN 1.434 nan 8.360 nan 0.000 0.418 66 G N 2.240 111.067 108.800 0.044 0.000 2.679 66 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 66 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 66 G C 1.064 175.958 174.900 -0.011 0.000 1.267 66 G CA 1.978 47.088 45.100 0.017 0.000 0.799 66 G HN 0.555 nan 8.290 nan 0.000 0.606 67 D N 0.573 120.961 120.400 -0.021 0.000 2.242 67 D HA -0.206 4.434 4.640 0.000 0.000 0.190 67 D C 2.542 178.814 176.300 -0.047 0.000 1.012 67 D CA 1.276 55.257 54.000 -0.032 0.000 0.875 67 D CB -0.392 40.386 40.800 -0.038 0.000 0.922 67 D HN 0.322 nan 8.370 nan 0.000 0.448 68 L N 0.623 121.805 121.223 -0.068 0.000 1.948 68 L HA -0.165 4.175 4.340 0.000 0.000 0.212 68 L C 2.729 179.562 176.870 -0.062 0.000 1.074 68 L CA 1.180 55.968 54.840 -0.086 0.000 0.753 68 L CB -0.389 41.597 42.059 -0.121 0.000 0.888 68 L HN -0.049 nan 8.230 nan 0.000 0.432 69 R N -0.156 120.312 120.500 -0.054 0.000 2.211 69 R HA -0.198 4.142 4.340 0.000 0.000 0.240 69 R C 2.099 178.369 176.300 -0.049 0.000 1.144 69 R CA 1.096 57.160 56.100 -0.060 0.000 0.992 69 R CB -0.768 29.492 30.300 -0.066 0.000 0.869 69 R HN 0.323 nan 8.270 nan 0.000 0.462 70 R N 1.059 121.535 120.500 -0.039 0.000 2.054 70 R HA -0.011 4.329 4.340 0.000 0.000 0.223 70 R C 2.122 178.401 176.300 -0.035 0.000 1.176 70 R CA 1.287 57.367 56.100 -0.033 0.000 0.934 70 R CB -0.478 29.808 30.300 -0.024 0.000 0.828 70 R HN 0.112 nan 8.270 nan 0.000 0.441 71 E N 0.259 120.439 120.200 -0.032 0.000 2.160 71 E HA -0.202 4.148 4.350 0.000 0.000 0.195 71 E C 1.983 178.563 176.600 -0.034 0.000 0.991 71 E CA 1.216 57.599 56.400 -0.028 0.000 0.810 71 E CB -0.113 29.573 29.700 -0.022 0.000 0.742 71 E HN 0.408 nan 8.360 nan 0.000 0.466 72 I N 0.474 121.019 120.570 -0.041 0.000 2.335 72 I HA -0.281 3.889 4.170 0.000 0.000 0.251 72 I C 1.959 178.042 176.117 -0.057 0.000 1.129 72 I CA 1.076 62.349 61.300 -0.044 0.000 1.402 72 I CB 0.087 38.058 38.000 -0.049 0.000 1.069 72 I HN -0.006 nan 8.210 nan 0.000 0.424 73 S N 0.161 115.825 115.700 -0.059 0.000 2.470 73 S HA -0.011 4.459 4.470 0.000 0.000 0.225 73 S C 1.794 176.353 174.600 -0.069 0.000 1.006 73 S CA 0.864 59.021 58.200 -0.072 0.000 0.934 73 S CB -0.035 63.128 63.200 -0.061 0.000 0.778 73 S HN 0.404 nan 8.310 nan 0.000 0.517 74 M N 1.585 121.155 119.600 -0.050 0.000 2.132 74 M HA -0.074 4.406 4.480 0.000 0.000 0.263 74 M C 2.416 178.690 176.300 -0.042 0.000 1.065 74 M CA 1.404 56.680 55.300 -0.040 0.000 1.122 74 M CB -0.755 31.829 32.600 -0.027 0.000 1.365 74 M HN 0.373 nan 8.290 nan 0.000 0.411 75 S N 1.003 116.677 115.700 -0.042 0.000 2.383 75 S HA -0.069 4.401 4.470 0.000 0.000 0.227 75 S C 1.801 176.363 174.600 -0.063 0.000 1.026 75 S CA 1.001 59.179 58.200 -0.037 0.000 0.981 75 S CB -0.950 62.235 63.200 -0.025 0.000 0.818 75 S HN 0.457 nan 8.310 nan 0.000 0.472 76 I N 1.800 122.303 120.570 -0.112 0.000 2.315 76 I HA -0.139 4.031 4.170 0.000 0.000 0.248 76 I C 2.779 178.794 176.117 -0.169 0.000 1.117 76 I CA 1.391 62.559 61.300 -0.219 0.000 1.404 76 I CB -0.295 37.519 38.000 -0.310 0.000 1.071 76 I HN 0.334 nan 8.210 nan 0.000 0.419 77 K N 1.379 121.717 120.400 -0.103 0.000 2.031 77 K HA -0.169 4.151 4.320 0.000 0.000 0.205 77 K C 2.387 178.967 176.600 -0.033 0.000 1.049 77 K CA 0.863 57.113 56.287 -0.062 0.000 0.939 77 K CB -0.125 32.346 32.500 -0.047 0.000 0.717 77 K HN 0.065 nan 8.250 nan 0.000 0.438 78 R N 1.058 121.541 120.500 -0.027 0.000 2.178 78 R HA -0.209 4.131 4.340 0.000 0.000 0.257 78 R C 2.203 178.504 176.300 0.002 0.000 1.163 78 R CA 2.285 58.379 56.100 -0.010 0.000 0.981 78 R CB -0.443 29.853 30.300 -0.007 0.000 0.878 78 R HN 0.332 nan 8.270 nan 0.000 0.454 79 L N -2.808 118.418 121.223 0.005 0.000 2.298 79 L HA 0.145 4.485 4.340 0.000 0.000 0.209 79 L C 2.464 179.357 176.870 0.037 0.000 1.084 79 L CA 0.665 55.523 54.840 0.030 0.000 0.816 79 L CB -0.461 41.629 42.059 0.053 0.000 0.967 79 L HN -0.009 nan 8.230 nan 0.000 0.460 80 M N 1.574 121.189 119.600 0.024 0.000 2.059 80 M HA -0.160 4.320 4.480 0.000 0.000 0.259 80 M C 1.872 178.182 176.300 0.017 0.000 1.072 80 M CA 2.199 57.517 55.300 0.030 0.000 1.117 80 M CB -0.649 31.956 32.600 0.009 0.000 1.320 80 M HN 0.477 nan 8.290 nan 0.000 0.408 81 D N 0.281 120.684 120.400 0.006 0.000 2.351 81 D HA -0.149 4.491 4.640 0.000 0.000 0.216 81 D C 1.757 178.063 176.300 0.010 0.000 0.968 81 D CA 0.903 54.905 54.000 0.004 0.000 0.899 81 D CB -0.640 40.160 40.800 -0.001 0.000 0.907 81 D HN 0.368 nan 8.370 nan 0.000 0.514 82 L N -0.432 120.801 121.223 0.015 0.000 2.068 82 L HA 0.147 4.487 4.340 0.000 0.000 0.204 82 L C 1.664 178.549 176.870 0.024 0.000 1.076 82 L CA 1.324 56.176 54.840 0.020 0.000 0.753 82 L CB -0.178 41.896 42.059 0.025 0.000 0.910 82 L HN 0.416 nan 8.230 nan 0.000 0.439 83 G N -1.067 107.750 108.800 0.028 0.000 2.143 83 G HA2 -0.219 3.741 3.960 0.000 0.000 0.175 83 G HA3 -0.219 3.741 3.960 0.000 0.000 0.175 83 G C 0.185 175.111 174.900 0.044 0.000 1.004 83 G CA -0.061 45.057 45.100 0.029 0.000 0.671 83 G HN 0.453 nan 8.290 nan 0.000 0.512 84 C N -1.828 117.506 119.300 0.056 0.000 2.443 84 C HA 0.724 5.184 4.460 0.000 0.000 0.369 84 C C 1.705 176.759 174.990 0.108 0.000 1.241 84 C CA -0.430 58.640 59.018 0.087 0.000 2.413 84 C CB 0.328 28.118 27.740 0.084 0.000 2.451 84 C HN 0.438 nan 8.230 nan 0.000 0.595 85 Y N 1.285 121.591 120.300 0.010 0.000 2.139 85 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 85 Y C 2.784 178.679 175.900 -0.009 0.000 1.179 85 Y CA 2.548 60.646 58.100 -0.003 0.000 1.161 85 Y CB -0.370 38.085 38.460 -0.008 0.000 0.970 85 Y HN 0.761 nan 8.280 nan 0.000 0.511 86 R N -0.784 119.785 120.500 0.115 0.000 2.113 86 R HA -0.205 4.135 4.340 0.000 0.000 0.231 86 R C 2.615 178.939 176.300 0.040 0.000 1.129 86 R CA 1.596 57.729 56.100 0.056 0.000 0.915 86 R CB -1.315 29.067 30.300 0.138 0.000 0.837 86 R HN 0.510 nan 8.270 nan 0.000 0.430 87 G N 1.095 109.986 108.800 0.151 0.000 2.476 87 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 87 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 87 G C 1.476 176.424 174.900 0.080 0.000 1.164 87 G CA 1.000 46.230 45.100 0.216 0.000 0.768 87 G HN 0.172 nan 8.290 nan 0.000 0.560 88 L N -0.118 121.085 121.223 -0.033 0.000 2.089 88 L HA -0.182 4.158 4.340 0.000 0.000 0.213 88 L C 3.201 179.959 176.870 -0.187 0.000 1.079 88 L CA 1.294 56.069 54.840 -0.107 0.000 0.758 88 L CB -0.333 41.634 42.059 -0.154 0.000 0.891 88 L HN 0.099 nan 8.230 nan 0.000 0.433 89 R N -0.695 119.617 120.500 -0.314 0.000 2.073 89 R HA -0.140 4.200 4.340 0.000 0.000 0.234 89 R C 2.255 178.385 176.300 -0.284 0.000 1.134 89 R CA 1.453 57.322 56.100 -0.384 0.000 0.952 89 R CB -0.982 29.013 30.300 -0.508 0.000 0.850 89 R HN 0.552 nan 8.270 nan 0.000 0.433 90 H N 0.865 119.882 119.070 -0.088 0.000 2.319 90 H HA -0.119 4.437 4.556 0.000 0.000 0.299 90 H C 1.941 177.237 175.328 -0.053 0.000 1.092 90 H CA 1.753 57.766 56.048 -0.058 0.000 1.302 90 H CB -0.210 29.526 29.762 -0.043 0.000 1.373 90 H HN 0.268 nan 8.280 nan 0.000 0.497 91 R N 0.979 121.520 120.500 0.068 0.000 2.357 91 R HA 0.020 4.360 4.340 0.000 0.000 0.202 91 R C 1.191 177.482 176.300 -0.014 0.000 1.047 91 R CA 0.706 56.818 56.100 0.020 0.000 1.034 91 R CB 0.166 30.472 30.300 0.010 0.000 0.875 91 R HN 0.063 nan 8.270 nan 0.000 0.473 92 R N -0.097 120.379 120.500 -0.039 0.000 2.531 92 R HA 0.133 4.473 4.340 0.000 0.000 0.316 92 R C 0.359 176.627 176.300 -0.052 0.000 0.955 92 R CA 0.493 56.560 56.100 -0.054 0.000 1.120 92 R CB 1.356 31.604 30.300 -0.087 0.000 1.361 92 R HN 0.477 nan 8.270 nan 0.000 0.534 93 G N 2.191 110.967 108.800 -0.041 0.000 2.283 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 93 G C 0.019 174.885 174.900 -0.056 0.000 1.029 93 G CA 0.475 45.555 45.100 -0.033 0.000 0.840 93 G HN 0.150 nan 8.290 nan 0.000 0.505 94 L N 0.442 121.605 121.223 -0.100 0.000 2.342 94 L HA 0.500 4.840 4.340 0.000 0.000 0.271 94 L C -1.753 175.032 176.870 -0.141 0.000 1.008 94 L CA -2.510 52.266 54.840 -0.106 0.000 0.818 94 L CB 2.153 44.141 42.059 -0.118 0.000 1.296 94 L HN -0.091 nan 8.230 nan 0.000 0.427 95 P HA -0.009 nan 4.420 nan 0.000 0.265 95 P C 0.340 177.578 177.300 -0.104 0.000 1.193 95 P CA -0.042 63.009 63.100 -0.082 0.000 0.765 95 P CB 1.311 32.991 31.700 -0.033 0.000 0.823 96 V N 3.312 123.157 119.914 -0.115 0.000 3.125 96 V HA 0.080 4.200 4.120 0.000 0.000 0.249 96 V C 2.100 178.205 176.094 0.017 0.000 1.113 96 V CA 0.894 63.143 62.300 -0.085 0.000 1.106 96 V CB -1.049 30.687 31.823 -0.146 0.000 0.768 96 V HN 0.371 nan 8.190 nan 0.000 0.468 97 R N 1.676 122.184 120.500 0.012 0.000 2.366 97 R HA 0.189 4.529 4.340 0.000 0.000 0.201 97 R C 1.354 177.674 176.300 0.033 0.000 1.057 97 R CA 0.457 56.573 56.100 0.027 0.000 1.086 97 R CB -1.096 29.217 30.300 0.021 0.000 0.914 97 R HN 0.609 nan 8.270 nan 0.000 0.476 98 G N 1.061 109.891 108.800 0.050 0.000 2.351 98 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 98 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 98 G C -0.450 174.470 174.900 0.033 0.000 1.054 98 G CA 0.182 45.316 45.100 0.057 0.000 1.123 98 G HN 0.353 nan 8.290 nan 0.000 0.512 99 Q N -0.895 118.921 119.800 0.027 0.000 2.293 99 Q HA 0.735 5.075 4.340 0.000 0.000 0.216 99 Q C 0.868 176.878 176.000 0.017 0.000 1.003 99 Q CA -0.768 55.044 55.803 0.016 0.000 0.995 99 Q CB 0.701 29.444 28.738 0.008 0.000 1.172 99 Q HN 0.703 nan 8.270 nan 0.000 0.518 100 R N -0.720 119.787 120.500 0.010 0.000 2.297 100 R HA 0.365 4.705 4.340 0.000 0.000 0.308 100 R C 0.211 176.514 176.300 0.006 0.000 1.029 100 R CA 0.007 56.113 56.100 0.010 0.000 0.929 100 R CB 0.586 30.890 30.300 0.007 0.000 1.046 100 R HN 0.779 nan 8.270 nan 0.000 0.461 101 T N -0.363 114.195 114.554 0.007 0.000 3.033 101 T HA -0.063 4.287 4.350 0.000 0.000 0.248 101 T C 1.458 176.158 174.700 0.000 0.000 1.040 101 T CA 0.383 62.483 62.100 0.001 0.000 1.133 101 T CB -0.085 68.783 68.868 -0.000 0.000 0.895 101 T HN 0.723 nan 8.240 nan 0.000 0.465 102 K N 1.577 121.979 120.400 0.003 0.000 2.362 102 K HA -0.021 4.299 4.320 0.000 0.000 0.202 102 K C -0.071 176.530 176.600 0.001 0.000 1.045 102 K CA 1.019 57.307 56.287 0.002 0.000 0.936 102 K CB -0.434 32.068 32.500 0.003 0.000 0.747 102 K HN 0.384 nan 8.250 nan 0.000 0.467 103 T N 0.250 114.804 114.554 0.001 0.000 2.885 103 T HA 0.215 4.565 4.350 0.000 0.000 0.322 103 T C -1.595 173.104 174.700 -0.000 0.000 1.387 103 T CA -1.071 61.029 62.100 -0.000 0.000 1.041 103 T CB 1.317 70.186 68.868 0.001 0.000 1.287 103 T HN 0.253 nan 8.240 nan 0.000 0.491 104 N N 0.566 119.266 118.700 -0.001 0.000 2.470 104 N HA 0.024 4.764 4.740 0.000 0.000 0.292 104 N C 0.071 175.579 175.510 -0.002 0.000 1.531 104 N CA 1.075 54.124 53.050 -0.001 0.000 0.780 104 N CB -0.705 37.782 38.487 0.000 0.000 0.975 104 N HN 1.191 nan 8.380 nan 0.000 0.466 105 A N 1.820 124.638 122.820 -0.004 0.000 2.367 105 A HA 0.105 4.425 4.320 0.000 0.000 0.205 105 A C 1.542 179.122 177.584 -0.007 0.000 2.285 105 A CA -0.167 51.866 52.037 -0.006 0.000 1.302 105 A CB 0.190 19.185 19.000 -0.009 0.000 0.846 105 A HN 0.355 nan 8.150 nan 0.000 0.470 106 R N 0.436 120.932 120.500 -0.005 0.000 2.185 106 R HA -0.139 4.201 4.340 0.000 0.000 0.247 106 R C 1.495 177.792 176.300 -0.005 0.000 1.159 106 R CA 2.022 58.119 56.100 -0.005 0.000 0.988 106 R CB -0.818 29.480 30.300 -0.004 0.000 0.871 106 R HN 0.535 nan 8.270 nan 0.000 0.458 107 T N 0.150 114.701 114.554 -0.005 0.000 2.985 107 T HA -0.059 4.291 4.350 0.000 0.000 0.266 107 T C 1.785 176.483 174.700 -0.004 0.000 1.076 107 T CA 1.054 63.151 62.100 -0.004 0.000 1.135 107 T CB 0.002 68.869 68.868 -0.002 0.000 0.890 107 T HN 0.141 nan 8.240 nan 0.000 0.480 108 R N 1.774 122.269 120.500 -0.007 0.000 2.041 108 R HA 0.097 4.437 4.340 0.000 0.000 0.221 108 R C 2.352 178.646 176.300 -0.011 0.000 1.196 108 R CA 1.369 57.462 56.100 -0.010 0.000 0.969 108 R CB -0.157 30.132 30.300 -0.020 0.000 0.858 108 R HN 0.400 nan 8.270 nan 0.000 0.444 109 K N -1.444 118.948 120.400 -0.014 0.000 2.007 109 K HA 0.253 4.573 4.320 0.000 0.000 0.206 109 K C 0.676 177.271 176.600 -0.009 0.000 1.047 109 K CA 1.031 57.310 56.287 -0.013 0.000 0.937 109 K CB -0.157 32.334 32.500 -0.014 0.000 0.718 109 K HN 0.337 nan 8.250 nan 0.000 0.438 110 G N 0.711 109.506 108.800 -0.008 0.000 2.293 110 G HA2 -0.020 3.940 3.960 0.000 0.000 0.282 110 G HA3 -0.020 3.940 3.960 0.000 0.000 0.282 110 G C -2.999 171.898 174.900 -0.006 0.000 1.299 110 G CA -0.628 44.468 45.100 -0.007 0.000 1.018 110 G HN 0.118 nan 8.290 nan 0.000 0.478 111 P HA 0.254 nan 4.420 nan 0.000 0.273 111 P C -0.244 177.053 177.300 -0.005 0.000 1.250 111 P CA -0.307 62.790 63.100 -0.005 0.000 0.793 111 P CB 0.316 32.014 31.700 -0.005 0.000 1.011 112 R N 1.100 121.598 120.500 -0.004 0.000 2.481 112 R HA 0.002 4.342 4.340 0.000 0.000 0.291 112 R C 0.796 177.093 176.300 -0.004 0.000 0.934 112 R CA 0.775 56.873 56.100 -0.004 0.000 1.116 112 R CB -0.615 29.683 30.300 -0.003 0.000 0.895 112 R HN 0.516 nan 8.270 nan 0.000 0.410 113 K N 0.000 120.397 120.400 -0.005 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 113 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543