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 3b9s_1_A 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 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 2 M N 3.484 123.180 119.600 0.161 0.000 2.197 2 M HA 0.653 5.134 4.480 0.000 0.000 0.301 2 M C -1.933 174.539 176.300 0.287 0.000 0.987 2 M CA -0.724 54.688 55.300 0.185 0.000 0.921 2 M CB 1.439 34.124 32.600 0.142 0.000 1.569 2 M HN 0.392 nan 8.290 nan 0.000 0.431 3 F N 6.819 126.814 119.950 0.076 0.000 2.449 3 F HA 0.674 5.201 4.527 -0.000 0.000 0.342 3 F C -1.743 174.103 175.800 0.077 0.000 1.127 3 F CA -0.895 57.140 58.000 0.059 0.000 0.975 3 F CB 1.016 40.011 39.000 -0.008 0.000 1.146 3 F HN 0.491 nan 8.300 nan 0.000 0.444 4 I N 7.143 127.381 120.570 -0.554 0.000 2.436 4 I HA 0.464 4.634 4.170 0.000 0.000 0.289 4 I C -1.157 174.518 176.117 -0.737 0.000 1.010 4 I CA -1.152 59.862 61.300 -0.477 0.000 1.098 4 I CB 1.962 39.858 38.000 -0.174 0.000 1.266 4 I HN 0.418 nan 8.210 nan 0.000 0.434 5 V N 7.409 126.966 119.914 -0.594 0.000 2.444 5 V HA 0.503 4.624 4.120 0.000 0.000 0.294 5 V C -0.869 175.093 176.094 -0.220 0.000 1.022 5 V CA -0.315 61.759 62.300 -0.377 0.000 0.850 5 V CB 1.689 33.373 31.823 -0.233 0.000 0.992 5 V HN 0.717 nan 8.190 nan 0.000 0.426 6 N N 4.204 122.815 118.700 -0.148 0.000 2.408 6 N HA 0.487 5.228 4.740 0.000 0.000 0.280 6 N C -0.813 174.671 175.510 -0.042 0.000 1.002 6 N CA -0.190 52.801 53.050 -0.098 0.000 0.907 6 N CB 2.050 40.491 38.487 -0.076 0.000 1.161 6 N HN 0.765 nan 8.380 nan 0.000 0.488 7 T N 0.180 114.713 114.554 -0.034 0.000 2.923 7 T HA 0.160 4.510 4.350 0.000 0.000 0.311 7 T C 0.528 175.216 174.700 -0.020 0.000 1.183 7 T CA -0.735 61.352 62.100 -0.021 0.000 1.020 7 T CB 0.769 69.623 68.868 -0.024 0.000 1.165 7 T HN 0.569 nan 8.240 nan 0.000 0.482 8 N N 2.451 121.142 118.700 -0.016 0.000 2.515 8 N HA 0.014 4.754 4.740 0.000 0.000 0.185 8 N C 0.513 176.008 175.510 -0.025 0.000 1.109 8 N CA 0.120 53.161 53.050 -0.015 0.000 0.903 8 N CB -0.446 38.037 38.487 -0.007 0.000 0.969 8 N HN 0.331 nan 8.380 nan 0.000 0.450 9 V N 3.212 123.104 119.914 -0.036 0.000 2.599 9 V HA 0.101 4.221 4.120 0.000 0.000 0.300 9 V C -1.823 174.246 176.094 -0.041 0.000 1.034 9 V CA -0.997 61.274 62.300 -0.048 0.000 1.115 9 V CB 0.560 32.340 31.823 -0.072 0.000 0.934 9 V HN 0.222 nan 8.190 nan 0.000 0.485 10 P HA 0.149 nan 4.420 nan 0.000 0.272 10 P C 0.409 177.690 177.300 -0.032 0.000 1.223 10 P CA -0.465 62.617 63.100 -0.028 0.000 0.784 10 P CB 0.788 32.473 31.700 -0.025 0.000 0.923 11 R N 3.604 124.093 120.500 -0.019 0.000 2.096 11 R HA -0.196 4.144 4.340 0.000 0.000 0.240 11 R C 2.103 178.392 176.300 -0.019 0.000 1.139 11 R CA 2.465 58.557 56.100 -0.013 0.000 0.952 11 R CB -1.794 28.508 30.300 0.002 0.000 0.854 11 R HN 0.532 nan 8.270 nan 0.000 0.436 12 A N -0.709 122.100 122.820 -0.018 0.000 2.032 12 A HA -0.134 4.186 4.320 0.000 0.000 0.221 12 A C 2.061 179.624 177.584 -0.035 0.000 1.165 12 A CA 2.003 54.029 52.037 -0.020 0.000 0.645 12 A CB -0.543 18.448 19.000 -0.016 0.000 0.807 12 A HN 0.434 nan 8.150 nan 0.000 0.453 13 S N -0.882 114.788 115.700 -0.051 0.000 2.593 13 S HA 0.163 4.633 4.470 0.000 0.000 0.217 13 S C 0.375 174.901 174.600 -0.123 0.000 0.966 13 S CA -0.032 58.123 58.200 -0.075 0.000 0.914 13 S CB -0.026 63.128 63.200 -0.076 0.000 0.776 13 S HN 0.234 nan 8.310 nan 0.000 0.523 14 V N 5.346 125.190 119.914 -0.118 0.000 2.408 14 V HA 0.240 4.361 4.120 0.000 0.000 0.267 14 V C -1.945 174.089 176.094 -0.101 0.000 1.047 14 V CA -1.964 60.226 62.300 -0.184 0.000 0.937 14 V CB 0.435 32.191 31.823 -0.111 0.000 0.999 14 V HN 0.197 nan 8.190 nan 0.000 0.472 15 P HA 0.204 nan 4.420 nan 0.000 0.275 15 P C -0.547 176.792 177.300 0.064 0.000 1.228 15 P CA -0.549 62.541 63.100 -0.017 0.000 0.786 15 P CB 0.731 32.424 31.700 -0.012 0.000 0.927 16 D N 0.772 121.206 120.400 0.057 0.000 2.506 16 D HA 0.213 4.853 4.640 0.000 0.000 0.234 16 D C 1.648 178.010 176.300 0.104 0.000 1.143 16 D CA 1.838 55.883 54.000 0.075 0.000 0.871 16 D CB -0.109 40.720 40.800 0.049 0.000 1.190 16 D HN 0.727 nan 8.370 nan 0.000 0.459 17 G N 1.491 110.359 108.800 0.114 0.000 2.195 17 G HA2 -0.366 3.594 3.960 0.000 0.000 0.246 17 G HA3 -0.366 3.594 3.960 0.000 0.000 0.246 17 G C 0.893 175.888 174.900 0.159 0.000 0.984 17 G CA 0.244 45.410 45.100 0.111 0.000 0.633 17 G HN 0.463 nan 8.290 nan 0.000 0.525 18 F N 1.324 121.296 119.950 0.036 0.000 2.102 18 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 18 F C 2.550 178.386 175.800 0.061 0.000 1.105 18 F CA 2.169 60.197 58.000 0.047 0.000 1.239 18 F CB -0.327 38.701 39.000 0.048 0.000 0.991 18 F HN 0.216 nan 8.300 nan 0.000 0.474 19 L N -1.064 120.178 121.223 0.031 0.000 2.093 19 L HA -0.203 4.137 4.340 0.000 0.000 0.208 19 L C 2.448 179.277 176.870 -0.068 0.000 1.085 19 L CA 1.334 56.137 54.840 -0.062 0.000 0.755 19 L CB -0.979 41.102 42.059 0.037 0.000 0.904 19 L HN 0.045 nan 8.230 nan 0.000 0.435 20 S N -0.519 115.169 115.700 -0.020 0.000 2.383 20 S HA -0.209 4.261 4.470 0.000 0.000 0.227 20 S C 1.872 176.446 174.600 -0.045 0.000 1.026 20 S CA 1.294 59.483 58.200 -0.018 0.000 0.981 20 S CB -0.089 63.117 63.200 0.010 0.000 0.818 20 S HN 0.444 nan 8.310 nan 0.000 0.472 21 E N 1.174 121.337 120.200 -0.062 0.000 2.072 21 E HA -0.076 4.274 4.350 0.000 0.000 0.190 21 E C 1.951 178.466 176.600 -0.142 0.000 0.982 21 E CA 0.664 57.023 56.400 -0.069 0.000 0.803 21 E CB -0.164 29.528 29.700 -0.013 0.000 0.755 21 E HN 0.399 nan 8.360 nan 0.000 0.453 22 L N 0.612 121.670 121.223 -0.276 0.000 2.013 22 L HA -0.238 4.102 4.340 0.000 0.000 0.212 22 L C 2.699 179.486 176.870 -0.139 0.000 1.073 22 L CA 1.876 56.560 54.840 -0.259 0.000 0.753 22 L CB -0.769 41.106 42.059 -0.307 0.000 0.890 22 L HN 0.242 nan 8.230 nan 0.000 0.432 23 T N -1.114 113.385 114.554 -0.092 0.000 2.684 23 T HA -0.260 4.090 4.350 0.000 0.000 0.267 23 T C 1.906 176.578 174.700 -0.048 0.000 1.036 23 T CA 1.476 63.548 62.100 -0.047 0.000 1.148 23 T CB -0.219 68.635 68.868 -0.023 0.000 0.863 23 T HN 0.374 nan 8.240 nan 0.000 0.436 24 Q N 0.233 120.005 119.800 -0.046 0.000 2.050 24 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 24 Q C 2.743 178.718 176.000 -0.042 0.000 0.980 24 Q CA 1.052 56.835 55.803 -0.033 0.000 0.840 24 Q CB -0.078 28.646 28.738 -0.024 0.000 0.898 24 Q HN 0.413 nan 8.270 nan 0.000 0.424 25 Q N 0.256 120.020 119.800 -0.061 0.000 2.123 25 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 25 Q C 2.187 178.139 176.000 -0.081 0.000 0.966 25 Q CA 0.982 56.747 55.803 -0.063 0.000 0.845 25 Q CB -0.105 28.588 28.738 -0.075 0.000 0.907 25 Q HN 0.415 nan 8.270 nan 0.000 0.439 26 L N 0.127 121.280 121.223 -0.117 0.000 2.093 26 L HA -0.140 4.200 4.340 0.000 0.000 0.208 26 L C 2.443 179.258 176.870 -0.092 0.000 1.085 26 L CA 0.968 55.720 54.840 -0.146 0.000 0.755 26 L CB -0.613 41.343 42.059 -0.173 0.000 0.904 26 L HN 0.107 nan 8.230 nan 0.000 0.435 27 A N -0.308 122.478 122.820 -0.056 0.000 1.883 27 A HA -0.321 3.999 4.320 0.000 0.000 0.217 27 A C 2.203 179.774 177.584 -0.023 0.000 1.186 27 A CA 2.099 54.117 52.037 -0.031 0.000 0.624 27 A CB -0.610 18.381 19.000 -0.014 0.000 0.822 27 A HN 0.397 nan 8.150 nan 0.000 0.444 28 Q N -0.320 119.468 119.800 -0.021 0.000 2.030 28 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 28 Q C 2.120 178.123 176.000 0.005 0.000 0.986 28 Q CA 2.499 58.297 55.803 -0.009 0.000 0.843 28 Q CB -0.609 28.124 28.738 -0.009 0.000 0.904 28 Q HN 0.578 nan 8.270 nan 0.000 0.420 29 A N -0.711 122.115 122.820 0.010 0.000 1.898 29 A HA -0.152 4.169 4.320 0.000 0.000 0.216 29 A C 2.222 179.886 177.584 0.133 0.000 1.181 29 A CA 2.133 54.217 52.037 0.078 0.000 0.620 29 A CB -1.035 18.026 19.000 0.101 0.000 0.819 29 A HN 0.626 nan 8.150 nan 0.000 0.442 30 T N -4.598 109.984 114.554 0.046 0.000 3.081 30 T HA 0.377 4.727 4.350 0.000 0.000 0.255 30 T C 1.458 176.171 174.700 0.021 0.000 1.113 30 T CA 1.123 63.256 62.100 0.054 0.000 1.082 30 T CB -0.036 68.798 68.868 -0.056 0.000 0.939 30 T HN 1.712 nan 8.240 nan 0.000 0.506 31 G N 1.689 110.490 108.800 0.002 0.000 2.155 31 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 31 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 31 G C -0.057 174.819 174.900 -0.041 0.000 0.983 31 G CA 0.098 45.188 45.100 -0.017 0.000 0.676 31 G HN 0.591 nan 8.290 nan 0.000 0.528 32 K N 0.473 120.844 120.400 -0.049 0.000 2.130 32 K HA 0.506 4.826 4.320 0.000 0.000 0.268 32 K C -2.420 174.172 176.600 -0.014 0.000 0.983 32 K CA -2.289 53.955 56.287 -0.071 0.000 0.893 32 K CB 1.146 33.586 32.500 -0.101 0.000 1.066 32 K HN 0.011 nan 8.250 nan 0.000 0.450 33 P HA 0.032 nan 4.420 nan 0.000 0.266 33 P C -1.752 175.606 177.300 0.097 0.000 1.195 33 P CA -0.967 62.181 63.100 0.080 0.000 0.768 33 P CB 0.175 31.965 31.700 0.151 0.000 0.838 34 P HA -0.188 nan 4.420 nan 0.000 0.219 34 P C 1.048 178.367 177.300 0.033 0.000 1.146 34 P CA 1.469 64.589 63.100 0.033 0.000 0.808 34 P CB 0.065 31.774 31.700 0.015 0.000 0.779 35 Q N -1.280 118.534 119.800 0.023 0.000 2.234 35 Q HA -0.161 4.180 4.340 0.000 0.000 0.206 35 Q C 1.723 177.631 176.000 -0.152 0.000 0.980 35 Q CA 1.423 57.187 55.803 -0.065 0.000 0.869 35 Q CB -0.936 27.733 28.738 -0.115 0.000 0.912 35 Q HN 0.413 nan 8.270 nan 0.000 0.436 36 Y N -0.630 119.631 120.300 -0.064 0.000 2.523 36 Y HA 0.166 4.716 4.550 0.000 0.000 0.279 36 Y C 0.369 176.229 175.900 -0.066 0.000 1.139 36 Y CA -0.173 57.862 58.100 -0.108 0.000 1.296 36 Y CB 0.540 38.897 38.460 -0.173 0.000 1.045 36 Y HN -0.002 nan 8.280 nan 0.000 0.538 37 I N 0.814 121.434 120.570 0.083 0.000 2.395 37 I HA 0.362 4.532 4.170 0.000 0.000 0.289 37 I C 0.066 176.217 176.117 0.057 0.000 1.023 37 I CA -0.618 60.718 61.300 0.060 0.000 1.350 37 I CB 0.948 38.968 38.000 0.032 0.000 1.409 37 I HN -0.071 nan 8.210 nan 0.000 0.507 38 A N 6.794 129.660 122.820 0.075 0.000 2.330 38 A HA 0.829 5.150 4.320 0.000 0.000 0.327 38 A C -0.604 177.043 177.584 0.105 0.000 1.155 38 A CA -0.501 51.582 52.037 0.077 0.000 0.803 38 A CB 1.476 20.523 19.000 0.078 0.000 1.208 38 A HN 0.590 nan 8.150 nan 0.000 0.477 39 V N 0.025 119.997 119.914 0.097 0.000 2.925 39 V HA 0.795 4.915 4.120 0.000 0.000 0.311 39 V C -0.735 175.449 176.094 0.149 0.000 1.104 39 V CA -0.537 61.841 62.300 0.130 0.000 0.954 39 V CB 1.567 33.454 31.823 0.105 0.000 1.022 39 V HN 1.126 nan 8.190 nan 0.000 0.427 40 H N 1.608 120.670 119.070 -0.015 0.000 3.083 40 H HA 0.749 5.306 4.556 0.001 0.000 0.339 40 H C -2.247 173.057 175.328 -0.041 0.000 1.020 40 H CA -0.562 55.473 56.048 -0.021 0.000 1.360 40 H CB 2.339 32.082 29.762 -0.033 0.000 1.811 40 H HN 0.722 nan 8.280 nan 0.000 0.493 41 V N 5.995 125.987 119.914 0.130 0.000 2.487 41 V HA 0.271 4.391 4.120 0.000 0.000 0.298 41 V C -0.412 175.678 176.094 -0.005 0.000 1.028 41 V CA -0.734 61.587 62.300 0.035 0.000 0.860 41 V CB 1.699 33.652 31.823 0.216 0.000 0.991 41 V HN 0.537 nan 8.190 nan 0.000 0.427 42 V N 7.160 127.008 119.914 -0.110 0.000 2.289 42 V HA 0.388 4.508 4.120 0.000 0.000 0.272 42 V C -2.197 173.873 176.094 -0.040 0.000 1.026 42 V CA -1.381 60.870 62.300 -0.081 0.000 0.807 42 V CB 1.259 32.980 31.823 -0.171 0.000 1.044 42 V HN 0.708 nan 8.190 nan 0.000 0.443 43 P HA 0.387 nan 4.420 nan 0.000 0.297 43 P C -0.090 177.203 177.300 -0.010 0.000 1.307 43 P CA -0.130 62.962 63.100 -0.013 0.000 0.773 43 P CB 0.680 32.375 31.700 -0.009 0.000 1.265 44 D N -3.191 117.201 120.400 -0.013 0.000 2.983 44 D HA -0.122 4.518 4.640 0.000 0.000 0.225 44 D C -0.150 176.147 176.300 -0.005 0.000 1.174 44 D CA 1.022 55.017 54.000 -0.008 0.000 0.831 44 D CB -0.798 40.001 40.800 -0.003 0.000 1.104 44 D HN 0.397 nan 8.370 nan 0.000 0.421 45 Q N -0.146 119.650 119.800 -0.008 0.000 2.340 45 Q HA 0.323 4.664 4.340 0.000 0.000 0.249 45 Q C 0.924 176.925 176.000 0.001 0.000 0.957 45 Q CA -0.112 55.689 55.803 -0.003 0.000 0.882 45 Q CB 0.840 29.574 28.738 -0.006 0.000 1.235 45 Q HN 0.368 nan 8.270 nan 0.000 0.439 46 L N 4.370 125.596 121.223 0.005 0.000 2.385 46 L HA 0.308 4.648 4.340 0.000 0.000 0.285 46 L C 0.122 177.000 176.870 0.013 0.000 1.125 46 L CA 0.001 54.845 54.840 0.008 0.000 0.890 46 L CB -0.617 41.447 42.059 0.007 0.000 1.251 46 L HN 0.469 nan 8.230 nan 0.000 0.445 47 M N 2.098 121.709 119.600 0.018 0.000 2.575 47 M HA 0.931 5.411 4.480 0.000 0.000 0.284 47 M C -1.121 175.203 176.300 0.039 0.000 1.253 47 M CA -0.665 54.653 55.300 0.030 0.000 0.861 47 M CB 2.524 35.147 32.600 0.038 0.000 1.733 47 M HN 0.261 nan 8.290 nan 0.000 0.462 48 A N 1.342 124.192 122.820 0.050 0.000 2.435 48 A HA 0.900 5.220 4.320 0.000 0.000 0.304 48 A C -2.155 175.493 177.584 0.106 0.000 1.064 48 A CA -0.575 51.503 52.037 0.067 0.000 0.727 48 A CB 1.590 20.614 19.000 0.040 0.000 1.284 48 A HN 0.890 nan 8.150 nan 0.000 0.415 49 F N 1.595 121.516 119.950 -0.048 0.000 2.507 49 F HA 0.525 5.059 4.527 0.010 0.000 0.328 49 F C 1.069 176.834 175.800 -0.058 0.000 1.136 49 F CA 0.648 58.600 58.000 -0.080 0.000 0.930 49 F CB 1.782 40.693 39.000 -0.150 0.000 1.166 49 F HN 1.333 nan 8.300 nan 0.000 0.436 50 G N 3.509 112.289 108.800 -0.035 0.000 2.321 50 G HA2 -0.012 3.949 3.960 0.000 0.000 0.287 50 G HA3 -0.012 3.949 3.960 0.000 0.000 0.287 50 G C 0.968 175.904 174.900 0.059 0.000 1.018 50 G CA 0.512 45.633 45.100 0.035 0.000 0.855 50 G HN 2.179 nan 8.290 nan 0.000 0.507 51 G N -2.414 106.408 108.800 0.038 0.000 2.157 51 G HA2 0.141 4.102 3.960 0.000 0.000 0.239 51 G HA3 0.141 4.102 3.960 0.000 0.000 0.239 51 G C 0.341 175.265 174.900 0.040 0.000 0.982 51 G CA 1.322 46.440 45.100 0.031 0.000 0.650 51 G HN 2.310 nan 8.290 nan 0.000 0.527 52 S N -0.713 115.024 115.700 0.061 0.000 2.548 52 S HA 0.715 5.185 4.470 0.000 0.000 0.286 52 S C 0.851 175.480 174.600 0.050 0.000 1.098 52 S CA 0.787 59.016 58.200 0.049 0.000 0.930 52 S CB 1.786 65.016 63.200 0.049 0.000 1.070 52 S HN 1.465 nan 8.310 nan 0.000 0.480 53 S N 1.778 117.495 115.700 0.027 0.000 2.583 53 S HA 0.303 4.774 4.470 0.000 0.000 0.239 53 S C 0.172 174.774 174.600 0.004 0.000 0.966 53 S CA -0.373 57.839 58.200 0.020 0.000 0.973 53 S CB -0.184 63.024 63.200 0.014 0.000 0.794 53 S HN 0.705 nan 8.310 nan 0.000 0.463 54 E N 3.045 123.244 120.200 -0.003 0.000 2.438 54 E HA 0.261 4.612 4.350 0.000 0.000 0.261 54 E C -2.618 173.957 176.600 -0.042 0.000 1.103 54 E CA -1.607 54.778 56.400 -0.025 0.000 0.959 54 E CB 0.023 29.702 29.700 -0.035 0.000 0.958 54 E HN 0.170 nan 8.360 nan 0.000 0.447 55 P HA -0.041 nan 4.420 nan 0.000 0.261 55 P C -0.872 176.364 177.300 -0.107 0.000 1.173 55 P CA 0.225 63.284 63.100 -0.068 0.000 0.760 55 P CB 0.149 31.807 31.700 -0.071 0.000 0.783 56 C N 1.315 120.561 119.300 -0.091 0.000 3.332 56 C HA 0.953 5.413 4.460 0.000 0.000 0.329 56 C C -1.103 173.850 174.990 -0.061 0.000 1.434 56 C CA -1.084 57.852 59.018 -0.137 0.000 1.314 56 C CB 1.227 28.909 27.740 -0.097 0.000 1.664 56 C HN 0.641 nan 8.230 nan 0.000 0.457 57 A N 0.851 123.643 122.820 -0.048 0.000 2.488 57 A HA 0.821 5.142 4.320 0.000 0.000 0.298 57 A C -1.479 176.149 177.584 0.074 0.000 1.044 57 A CA -0.450 51.596 52.037 0.015 0.000 0.693 57 A CB 0.966 19.981 19.000 0.026 0.000 1.272 57 A HN 1.068 nan 8.150 nan 0.000 0.402 58 L N 1.608 122.877 121.223 0.077 0.000 2.325 58 L HA 0.593 4.933 4.340 0.000 0.000 0.281 58 L C -0.746 176.146 176.870 0.037 0.000 1.004 58 L CA -0.507 54.404 54.840 0.119 0.000 0.823 58 L CB 1.493 43.626 42.059 0.123 0.000 1.236 58 L HN 0.758 nan 8.230 nan 0.000 0.415 59 C N 1.005 120.332 119.300 0.044 0.000 2.848 59 C HA 0.862 5.323 4.460 0.000 0.000 0.317 59 C C 0.127 175.099 174.990 -0.029 0.000 1.260 59 C CA -0.702 58.275 59.018 -0.068 0.000 1.656 59 C CB 2.158 29.911 27.740 0.023 0.000 2.174 59 C HN 0.874 nan 8.230 nan 0.000 0.479 60 S N 0.491 116.155 115.700 -0.058 0.000 2.569 60 S HA 0.838 5.308 4.470 0.000 0.000 0.280 60 S C -1.458 173.228 174.600 0.143 0.000 1.111 60 S CA -0.620 57.611 58.200 0.051 0.000 0.887 60 S CB 1.599 64.959 63.200 0.266 0.000 1.095 60 S HN 0.747 nan 8.310 nan 0.000 0.476 61 L N 2.053 123.311 121.223 0.059 0.000 2.404 61 L HA 0.627 4.967 4.340 0.000 0.000 0.272 61 L C -1.709 175.269 176.870 0.180 0.000 0.980 61 L CA -0.160 54.809 54.840 0.215 0.000 0.836 61 L CB 1.273 43.433 42.059 0.168 0.000 1.238 61 L HN 0.939 nan 8.230 nan 0.000 0.408 62 H N 2.424 121.643 119.070 0.248 0.000 2.459 62 H HA 0.797 5.353 4.556 0.001 0.000 0.332 62 H C -0.689 174.732 175.328 0.156 0.000 1.094 62 H CA -0.237 55.956 56.048 0.243 0.000 1.224 62 H CB 1.906 31.773 29.762 0.176 0.000 1.449 62 H HN 0.570 nan 8.280 nan 0.000 0.484 63 S N 2.315 118.162 115.700 0.244 0.000 2.564 63 S HA 0.467 4.937 4.470 0.000 0.000 0.274 63 S C -0.945 173.714 174.600 0.099 0.000 1.124 63 S CA -0.818 57.459 58.200 0.129 0.000 0.869 63 S CB 0.757 64.020 63.200 0.105 0.000 1.105 63 S HN 0.554 nan 8.310 nan 0.000 0.472 64 I N 4.338 124.918 120.570 0.016 0.000 2.281 64 I HA 0.453 4.623 4.170 0.000 0.000 0.293 64 I C 1.196 177.303 176.117 -0.017 0.000 1.085 64 I CA 0.283 61.580 61.300 -0.006 0.000 1.257 64 I CB -0.201 37.747 38.000 -0.087 0.000 1.430 64 I HN 1.020 nan 8.210 nan 0.000 0.489 65 G N 5.796 114.608 108.800 0.020 0.000 2.749 65 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 65 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 65 G C 0.435 175.354 174.900 0.031 0.000 1.364 65 G CA -0.360 44.749 45.100 0.014 0.000 0.888 65 G HN 0.699 nan 8.290 nan 0.000 0.566 66 K N -2.105 118.309 120.400 0.023 0.000 3.160 66 K HA -0.172 4.148 4.320 0.000 0.000 0.280 66 K C 0.348 177.010 176.600 0.104 0.000 1.154 66 K CA 1.627 57.948 56.287 0.056 0.000 0.822 66 K CB -1.243 31.308 32.500 0.086 0.000 1.239 66 K HN 0.667 nan 8.250 nan 0.000 0.489 67 I N 0.565 121.166 120.570 0.050 0.000 2.433 67 I HA 0.611 4.781 4.170 0.000 0.000 0.292 67 I C 0.840 176.918 176.117 -0.066 0.000 1.001 67 I CA -0.107 61.205 61.300 0.020 0.000 1.119 67 I CB 1.761 39.808 38.000 0.079 0.000 1.289 67 I HN 0.260 nan 8.210 nan 0.000 0.438 68 G N 2.985 111.692 108.800 -0.156 0.000 2.356 68 G HA2 0.403 4.364 3.960 0.000 0.000 0.294 68 G HA3 0.403 4.364 3.960 0.000 0.000 0.294 68 G C 0.411 175.187 174.900 -0.206 0.000 1.423 68 G CA -0.107 44.905 45.100 -0.146 0.000 0.806 68 G HN 0.697 nan 8.290 nan 0.000 0.527 69 G N 0.198 108.905 108.800 -0.156 0.000 2.586 69 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 69 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 69 G C 2.043 176.823 174.900 -0.200 0.000 1.216 69 G CA 2.792 47.797 45.100 -0.158 0.000 0.786 69 G HN 1.665 nan 8.290 nan 0.000 0.583 70 A N 0.030 122.739 122.820 -0.185 0.000 1.898 70 A HA -0.018 4.303 4.320 0.000 0.000 0.216 70 A C 2.377 179.782 177.584 -0.298 0.000 1.181 70 A CA 1.913 53.833 52.037 -0.195 0.000 0.620 70 A CB -0.449 18.463 19.000 -0.147 0.000 0.819 70 A HN 0.493 nan 8.150 nan 0.000 0.442 71 Q N -0.143 119.435 119.800 -0.371 0.000 2.096 71 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 71 Q C 1.798 177.211 176.000 -0.979 0.000 0.982 71 Q CA 1.573 56.992 55.803 -0.640 0.000 0.850 71 Q CB -0.294 28.107 28.738 -0.562 0.000 0.901 71 Q HN 0.618 nan 8.270 nan 0.000 0.422 72 N N 0.533 118.787 118.700 -0.744 0.000 2.166 72 N HA -0.106 4.634 4.740 0.000 0.000 0.186 72 N C 1.565 176.779 175.510 -0.493 0.000 1.019 72 N CA 1.031 53.568 53.050 -0.855 0.000 0.856 72 N CB -0.169 37.791 38.487 -0.879 0.000 0.993 72 N HN 0.210 nan 8.380 nan 0.000 0.426 73 R N 0.087 120.395 120.500 -0.320 0.000 2.081 73 R HA 0.001 4.341 4.340 0.000 0.000 0.235 73 R C 2.279 178.500 176.300 -0.132 0.000 1.131 73 R CA 1.137 57.142 56.100 -0.158 0.000 0.960 73 R CB -0.422 29.803 30.300 -0.125 0.000 0.856 73 R HN 0.130 nan 8.270 nan 0.000 0.436 74 S N -0.016 115.550 115.700 -0.224 0.000 2.356 74 S HA -0.140 4.330 4.470 0.000 0.000 0.223 74 S C 1.814 176.399 174.600 -0.025 0.000 1.032 74 S CA 1.124 59.230 58.200 -0.156 0.000 1.005 74 S CB -0.245 62.822 63.200 -0.221 0.000 0.867 74 S HN 0.381 nan 8.310 nan 0.000 0.449 75 Y N 1.195 121.454 120.300 -0.068 0.000 2.165 75 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 75 Y C 3.055 178.987 175.900 0.053 0.000 1.155 75 Y CA 0.861 58.955 58.100 -0.011 0.000 1.164 75 Y CB -0.396 38.100 38.460 0.060 0.000 0.978 75 Y HN 0.269 nan 8.280 nan 0.000 0.513 76 S N 0.024 115.874 115.700 0.250 0.000 2.368 76 S HA -0.201 4.269 4.470 0.000 0.000 0.225 76 S C 1.906 176.582 174.600 0.126 0.000 1.030 76 S CA 1.275 59.616 58.200 0.234 0.000 0.999 76 S CB -0.258 63.074 63.200 0.220 0.000 0.844 76 S HN 0.336 nan 8.310 nan 0.000 0.459 77 K N 0.829 121.276 120.400 0.078 0.000 2.032 77 K HA -0.142 4.179 4.320 0.000 0.000 0.209 77 K C 2.182 178.811 176.600 0.048 0.000 1.048 77 K CA 1.364 57.681 56.287 0.049 0.000 0.927 77 K CB -0.333 32.180 32.500 0.022 0.000 0.712 77 K HN 0.233 nan 8.250 nan 0.000 0.441 78 L N 1.368 122.623 121.223 0.052 0.000 1.989 78 L HA -0.166 4.175 4.340 0.000 0.000 0.211 78 L C 2.016 178.893 176.870 0.010 0.000 1.071 78 L CA 1.621 56.478 54.840 0.029 0.000 0.749 78 L CB -0.323 41.755 42.059 0.031 0.000 0.890 78 L HN 0.233 nan 8.230 nan 0.000 0.431 79 L N -1.773 119.449 121.223 -0.001 0.000 2.072 79 L HA -0.198 4.142 4.340 0.000 0.000 0.205 79 L C 2.597 179.509 176.870 0.071 0.000 1.079 79 L CA 1.092 55.908 54.840 -0.041 0.000 0.752 79 L CB -0.773 41.178 42.059 -0.179 0.000 0.906 79 L HN 0.356 nan 8.230 nan 0.000 0.436 80 C N 0.283 119.635 119.300 0.087 0.000 2.413 80 C HA -0.126 4.334 4.460 0.000 0.000 0.276 80 C C 2.936 177.966 174.990 0.066 0.000 1.248 80 C CA 0.836 59.904 59.018 0.083 0.000 1.742 80 C CB -1.641 26.141 27.740 0.070 0.000 2.017 80 C HN 0.717 nan 8.230 nan 0.000 0.481 81 G N 0.563 109.396 108.800 0.055 0.000 2.491 81 G HA2 -0.235 3.726 3.960 0.000 0.000 0.218 81 G HA3 -0.235 3.726 3.960 0.000 0.000 0.218 81 G C 1.536 176.478 174.900 0.069 0.000 1.180 81 G CA 0.955 46.084 45.100 0.049 0.000 0.774 81 G HN 0.538 nan 8.290 nan 0.000 0.562 82 L N -0.223 121.057 121.223 0.095 0.000 2.056 82 L HA 0.034 4.374 4.340 0.000 0.000 0.207 82 L C 2.931 179.936 176.870 0.224 0.000 1.078 82 L CA 0.478 55.419 54.840 0.169 0.000 0.749 82 L CB -0.373 41.789 42.059 0.172 0.000 0.901 82 L HN 0.176 nan 8.230 nan 0.000 0.433 83 L N -0.558 120.787 121.223 0.204 0.000 2.083 83 L HA -0.211 4.129 4.340 0.000 0.000 0.209 83 L C 2.818 179.717 176.870 0.048 0.000 1.083 83 L CA 1.173 56.108 54.840 0.159 0.000 0.752 83 L CB -0.681 41.470 42.059 0.154 0.000 0.899 83 L HN 0.255 nan 8.230 nan 0.000 0.433 84 A N -0.286 122.559 122.820 0.041 0.000 1.855 84 A HA -0.239 4.081 4.320 0.000 0.000 0.215 84 A C 2.288 179.874 177.584 0.003 0.000 1.191 84 A CA 1.685 53.725 52.037 0.006 0.000 0.613 84 A CB -0.528 18.476 19.000 0.006 0.000 0.829 84 A HN 0.449 nan 8.150 nan 0.000 0.442 85 E N -0.829 119.387 120.200 0.027 0.000 2.051 85 E HA -0.221 4.129 4.350 0.000 0.000 0.192 85 E C 2.119 178.723 176.600 0.006 0.000 0.991 85 E CA 1.125 57.539 56.400 0.024 0.000 0.799 85 E CB -0.009 29.719 29.700 0.046 0.000 0.748 85 E HN 0.355 nan 8.360 nan 0.000 0.449 86 R N -0.285 120.219 120.500 0.007 0.000 2.128 86 R HA 0.134 4.475 4.340 0.000 0.000 0.211 86 R C 2.176 178.354 176.300 -0.203 0.000 1.067 86 R CA 0.535 56.586 56.100 -0.082 0.000 1.010 86 R CB -0.106 30.152 30.300 -0.071 0.000 0.922 86 R HN 0.289 nan 8.270 nan 0.000 0.457 87 L N 0.240 121.346 121.223 -0.195 0.000 2.693 87 L HA 0.305 4.646 4.340 0.000 0.000 0.235 87 L C 0.003 176.807 176.870 -0.111 0.000 1.127 87 L CA -0.165 54.556 54.840 -0.199 0.000 0.914 87 L CB 0.146 42.068 42.059 -0.229 0.000 1.193 87 L HN 0.044 nan 8.230 nan 0.000 0.502 88 R N 0.733 121.186 120.500 -0.078 0.000 3.422 88 R HA -0.159 4.181 4.340 0.000 0.000 0.267 88 R C -0.406 175.857 176.300 -0.062 0.000 1.074 88 R CA 0.491 56.557 56.100 -0.058 0.000 0.718 88 R CB -2.162 28.106 30.300 -0.055 0.000 1.157 88 R HN 0.312 nan 8.270 nan 0.000 0.440 89 I N 0.206 120.739 120.570 -0.061 0.000 2.353 89 I HA 0.107 4.278 4.170 0.000 0.000 0.293 89 I C 1.037 177.106 176.117 -0.080 0.000 0.992 89 I CA -0.355 60.898 61.300 -0.077 0.000 1.268 89 I CB 1.792 39.749 38.000 -0.072 0.000 1.387 89 I HN 0.047 nan 8.210 nan 0.000 0.478 90 S N 7.083 122.717 115.700 -0.109 0.000 2.533 90 S HA 0.155 4.625 4.470 0.000 0.000 0.282 90 S C -1.445 173.077 174.600 -0.130 0.000 1.304 90 S CA -1.048 57.087 58.200 -0.108 0.000 1.063 90 S CB 0.799 63.925 63.200 -0.123 0.000 0.881 90 S HN 0.371 nan 8.310 nan 0.000 0.493 91 P HA -0.129 nan 4.420 nan 0.000 0.218 91 P C 0.567 177.807 177.300 -0.099 0.000 1.146 91 P CA 1.111 64.177 63.100 -0.056 0.000 0.813 91 P CB -0.054 31.639 31.700 -0.013 0.000 0.778 92 D N -1.711 118.608 120.400 -0.135 0.000 2.336 92 D HA -0.064 4.576 4.640 0.000 0.000 0.229 92 D C 0.949 176.966 176.300 -0.471 0.000 1.061 92 D CA 0.326 54.232 54.000 -0.157 0.000 0.875 92 D CB -0.529 40.229 40.800 -0.070 0.000 0.904 92 D HN 0.164 nan 8.370 nan 0.000 0.525 93 R N -0.093 120.005 120.500 -0.670 0.000 2.659 93 R HA 0.311 4.651 4.340 0.000 0.000 0.418 93 R C -0.911 174.818 176.300 -0.951 0.000 1.076 93 R CA -0.248 55.028 56.100 -1.373 0.000 1.093 93 R CB 1.557 31.360 30.300 -0.828 0.000 1.400 93 R HN -0.005 nan 8.270 nan 0.000 0.583 94 V N 1.113 120.726 119.914 -0.501 0.000 2.487 94 V HA 0.386 4.506 4.120 0.000 0.000 0.298 94 V C -0.731 175.436 176.094 0.121 0.000 1.028 94 V CA -0.708 61.522 62.300 -0.117 0.000 0.860 94 V CB 1.818 33.637 31.823 -0.006 0.000 0.991 94 V HN 0.190 nan 8.190 nan 0.000 0.427 95 Y N 4.644 125.080 120.300 0.226 0.000 2.377 95 Y HA 0.677 5.224 4.550 -0.006 0.000 0.339 95 Y C -0.055 175.893 175.900 0.080 0.000 1.011 95 Y CA -1.036 57.172 58.100 0.181 0.000 1.093 95 Y CB 2.298 40.867 38.460 0.183 0.000 1.201 95 Y HN 0.454 nan 8.280 nan 0.000 0.455 96 I N 3.341 124.021 120.570 0.185 0.000 2.447 96 I HA 0.230 4.400 4.170 0.000 0.000 0.287 96 I C -1.018 174.923 176.117 -0.293 0.000 1.023 96 I CA -0.490 60.771 61.300 -0.066 0.000 1.083 96 I CB 1.644 39.549 38.000 -0.158 0.000 1.245 96 I HN 0.605 nan 8.210 nan 0.000 0.434 97 N N 5.407 123.923 118.700 -0.306 0.000 2.419 97 N HA 0.383 5.124 4.740 0.000 0.000 0.264 97 N C -1.436 173.628 175.510 -0.744 0.000 1.031 97 N CA -0.465 52.316 53.050 -0.447 0.000 0.951 97 N CB 0.898 39.199 38.487 -0.311 0.000 1.101 97 N HN 0.393 nan 8.380 nan 0.000 0.488 98 Y N 2.000 122.008 120.300 -0.487 0.000 2.330 98 Y HA 0.323 4.873 4.550 -0.000 0.000 0.336 98 Y C -0.656 174.875 175.900 -0.616 0.000 1.036 98 Y CA -0.504 57.374 58.100 -0.370 0.000 1.125 98 Y CB 0.792 39.180 38.460 -0.121 0.000 1.194 98 Y HN 0.431 nan 8.280 nan 0.000 0.469 99 Y N 1.376 121.671 120.300 -0.009 0.000 2.361 99 Y HA 0.224 4.774 4.550 -0.001 0.000 0.337 99 Y C -0.546 175.386 175.900 0.054 0.000 0.965 99 Y CA -1.344 56.727 58.100 -0.050 0.000 1.091 99 Y CB 1.473 39.773 38.460 -0.267 0.000 1.182 99 Y HN 0.498 nan 8.280 nan 0.000 0.450 100 D N 4.129 124.651 120.400 0.203 0.000 2.380 100 D HA 0.218 4.859 4.640 0.000 0.000 0.230 100 D C -0.649 175.749 176.300 0.164 0.000 1.154 100 D CA -0.214 53.879 54.000 0.154 0.000 0.859 100 D CB 0.626 41.483 40.800 0.096 0.000 1.045 100 D HN 0.313 nan 8.370 nan 0.000 0.495 101 M N 2.614 122.316 119.600 0.169 0.000 2.277 101 M HA 0.253 4.733 4.480 0.000 0.000 0.350 101 M C 0.143 176.508 176.300 0.109 0.000 1.180 101 M CA -0.691 54.703 55.300 0.157 0.000 1.103 101 M CB 0.727 33.435 32.600 0.180 0.000 1.577 101 M HN 0.177 nan 8.290 nan 0.000 0.459 102 N N 1.355 120.115 118.700 0.101 0.000 2.514 102 N HA 0.279 5.019 4.740 0.000 0.000 0.277 102 N C 0.849 176.422 175.510 0.104 0.000 1.126 102 N CA -0.007 53.093 53.050 0.084 0.000 0.978 102 N CB 1.174 39.706 38.487 0.074 0.000 1.106 102 N HN 0.746 nan 8.380 nan 0.000 0.461 103 A N 2.478 125.358 122.820 0.100 0.000 1.986 103 A HA -0.195 4.125 4.320 0.000 0.000 0.220 103 A C 1.970 179.662 177.584 0.179 0.000 1.171 103 A CA 2.095 54.226 52.037 0.156 0.000 0.640 103 A CB -0.700 18.377 19.000 0.127 0.000 0.811 103 A HN 0.727 nan 8.150 nan 0.000 0.451 104 A N -0.425 122.468 122.820 0.120 0.000 2.070 104 A HA -0.112 4.208 4.320 0.000 0.000 0.220 104 A C 1.441 179.079 177.584 0.091 0.000 1.159 104 A CA 1.472 53.567 52.037 0.097 0.000 0.656 104 A CB -0.340 18.703 19.000 0.070 0.000 0.800 104 A HN 0.507 nan 8.150 nan 0.000 0.453 105 N N -0.408 118.352 118.700 0.101 0.000 2.273 105 N HA 0.224 4.965 4.740 0.000 0.000 0.231 105 N C -0.957 174.615 175.510 0.102 0.000 1.134 105 N CA 0.252 53.353 53.050 0.086 0.000 0.856 105 N CB 1.091 39.623 38.487 0.076 0.000 1.068 105 N HN 0.140 nan 8.380 nan 0.000 0.510 106 V N 0.140 120.142 119.914 0.146 0.000 2.443 106 V HA 0.614 4.734 4.120 0.000 0.000 0.293 106 V C 0.550 176.717 176.094 0.122 0.000 1.021 106 V CA -1.061 61.349 62.300 0.183 0.000 0.848 106 V CB 1.587 33.622 31.823 0.353 0.000 0.998 106 V HN 0.128 nan 8.190 nan 0.000 0.424 107 G N 2.985 111.826 108.800 0.068 0.000 2.425 107 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 107 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 107 G C -1.618 173.306 174.900 0.041 0.000 1.159 107 G CA -0.470 44.635 45.100 0.008 0.000 0.865 107 G HN 0.858 nan 8.290 nan 0.000 0.515 108 W N 1.957 123.078 121.300 -0.297 0.000 3.901 108 W HA 0.372 5.032 4.660 0.000 0.000 0.274 108 W C -0.098 176.262 176.519 -0.265 0.000 1.278 108 W CA -0.791 56.365 57.345 -0.316 0.000 1.235 108 W CB 0.504 29.605 29.460 -0.598 0.000 1.261 108 W HN 0.795 nan 8.180 nan 0.000 0.546 109 N N 5.342 123.415 118.700 -1.046 0.000 2.705 109 N HA -0.304 4.436 4.740 0.000 0.000 0.255 109 N C 0.191 175.382 175.510 -0.532 0.000 1.008 109 N CA 1.533 53.950 53.050 -1.055 0.000 0.742 109 N CB -0.718 36.597 38.487 -1.953 0.000 0.906 109 N HN 0.802 nan 8.380 nan 0.000 0.541 110 N N -2.021 116.478 118.700 -0.335 0.000 2.936 110 N HA -0.175 4.565 4.740 0.000 0.000 0.236 110 N C -0.255 175.167 175.510 -0.147 0.000 0.930 110 N CA 1.510 54.439 53.050 -0.201 0.000 0.966 110 N CB -1.141 37.237 38.487 -0.181 0.000 1.090 110 N HN 0.610 nan 8.380 nan 0.000 0.592 111 S N -1.584 114.023 115.700 -0.155 0.000 3.121 111 S HA 0.725 5.195 4.470 0.000 0.000 0.324 111 S C -0.418 174.136 174.600 -0.076 0.000 1.192 111 S CA 0.372 58.519 58.200 -0.088 0.000 0.937 111 S CB 1.419 64.580 63.200 -0.064 0.000 1.336 111 S HN 0.350 nan 8.310 nan 0.000 0.664 112 T N -1.226 113.305 114.554 -0.037 0.000 2.883 112 T HA 0.611 4.961 4.350 0.000 0.000 0.284 112 T C 0.170 174.859 174.700 -0.017 0.000 1.041 112 T CA -0.471 61.611 62.100 -0.029 0.000 1.007 112 T CB 0.493 69.386 68.868 0.042 0.000 1.220 112 T HN 0.404 nan 8.240 nan 0.000 0.552 113 F N 0.835 120.875 119.950 0.150 0.000 2.743 113 F HA 0.436 4.963 4.527 0.000 0.000 0.297 113 F C 2.145 177.994 175.800 0.082 0.000 1.131 113 F CA -0.119 57.955 58.000 0.123 0.000 1.426 113 F CB -0.327 38.714 39.000 0.068 0.000 1.116 113 F HN 0.797 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.949 122.820 0.215 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.120 52.037 0.139 0.000 0.836 114 A CB 0.000 19.057 19.000 0.095 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486