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 1qng_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKRSKVFFDI SIDNSNAGRI IFELFSDITP RTCENFRALC TGEKIGSRGK DATA SEQUENCE NLHYKNSIFH RIIPQFMCQG GDITNGNGSG GESIYGRSFT DENFNMKHDQ DATA SEQUENCE PGLLSMANAG PNTNSSQFFI TLVPCPWLDG KHVVFGKVIE GMNVVREMEK DATA SEQUENCE EGAKSGYVKR SVVITDCGEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 3 K N 0.817 121.236 120.400 0.033 0.000 2.026 3 K HA 0.160 4.479 4.320 -0.001 0.000 0.208 3 K C 0.575 177.206 176.600 0.052 0.000 1.048 3 K CA 1.321 57.630 56.287 0.036 0.000 0.929 3 K CB -0.317 32.202 32.500 0.031 0.000 0.713 3 K HN 0.512 nan 8.250 nan 0.000 0.439 4 R N 0.715 121.252 120.500 0.063 0.000 2.349 4 R HA 0.280 4.619 4.340 -0.001 0.000 0.299 4 R C -0.390 175.956 176.300 0.076 0.000 1.027 4 R CA -0.404 55.748 56.100 0.086 0.000 0.958 4 R CB 1.739 32.109 30.300 0.117 0.000 1.047 4 R HN 0.043 nan 8.270 nan 0.000 0.468 5 S N 2.254 118.002 115.700 0.079 0.000 2.592 5 S HA 0.233 4.703 4.470 -0.001 0.000 0.271 5 S C -0.164 174.487 174.600 0.086 0.000 1.326 5 S CA -0.414 57.833 58.200 0.079 0.000 1.024 5 S CB 0.714 63.965 63.200 0.085 0.000 0.921 5 S HN 0.269 nan 8.310 nan 0.000 0.527 6 K N 2.213 122.670 120.400 0.095 0.000 2.413 6 K HA 0.576 4.896 4.320 -0.001 0.000 0.257 6 K C -0.597 176.097 176.600 0.157 0.000 0.946 6 K CA -0.582 55.771 56.287 0.111 0.000 0.823 6 K CB 1.428 33.983 32.500 0.091 0.000 1.109 6 K HN 0.510 nan 8.250 nan 0.000 0.427 7 V N -0.360 119.670 119.914 0.193 0.000 3.141 7 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 7 V C -0.795 175.471 176.094 0.285 0.000 1.157 7 V CA -1.143 61.287 62.300 0.217 0.000 1.041 7 V CB 1.883 33.811 31.823 0.176 0.000 1.071 7 V HN 0.664 nan 8.190 nan 0.000 0.441 8 F N -0.394 119.629 119.950 0.121 0.000 2.645 8 F HA 0.934 5.461 4.527 -0.001 0.000 0.310 8 F C -2.125 173.832 175.800 0.260 0.000 1.102 8 F CA -1.345 56.702 58.000 0.078 0.000 0.952 8 F CB 1.820 40.849 39.000 0.048 0.000 1.326 8 F HN 0.452 nan 8.300 nan 0.000 0.456 9 F N 1.346 121.476 119.950 0.300 0.000 2.529 9 F HA 0.432 4.958 4.527 -0.001 0.000 0.320 9 F C -0.661 175.321 175.800 0.303 0.000 1.118 9 F CA -1.425 56.710 58.000 0.225 0.000 0.915 9 F CB 1.770 40.961 39.000 0.318 0.000 1.161 9 F HN 0.448 nan 8.300 nan 0.000 0.445 10 D N 3.907 124.580 120.400 0.456 0.000 2.280 10 D HA 0.374 5.013 4.640 -0.001 0.000 0.236 10 D C -0.250 176.174 176.300 0.205 0.000 1.082 10 D CA -0.054 54.131 54.000 0.307 0.000 0.834 10 D CB 1.863 42.829 40.800 0.278 0.000 1.100 10 D HN 0.101 nan 8.370 nan 0.000 0.486 11 I N 1.327 121.990 120.570 0.155 0.000 2.377 11 I HA 0.192 4.361 4.170 -0.001 0.000 0.293 11 I C 0.564 176.717 176.117 0.061 0.000 0.987 11 I CA -0.500 60.861 61.300 0.101 0.000 1.185 11 I CB 1.369 39.406 38.000 0.062 0.000 1.341 11 I HN 0.133 nan 8.210 nan 0.000 0.455 12 S N 7.146 122.878 115.700 0.054 0.000 2.454 12 S HA 0.733 5.202 4.470 -0.001 0.000 0.306 12 S C -0.693 173.925 174.600 0.030 0.000 1.100 12 S CA -0.531 57.693 58.200 0.040 0.000 1.087 12 S CB 0.740 63.965 63.200 0.043 0.000 1.019 12 S HN 0.418 nan 8.310 nan 0.000 0.480 13 I N 3.723 124.304 120.570 0.018 0.000 2.418 13 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 13 I C -0.287 175.840 176.117 0.016 0.000 1.008 13 I CA -0.355 60.953 61.300 0.012 0.000 1.104 13 I CB 1.726 39.725 38.000 -0.003 0.000 1.264 13 I HN 0.802 nan 8.210 nan 0.000 0.438 14 D N 5.636 126.049 120.400 0.021 0.000 2.723 14 D HA -0.313 4.327 4.640 -0.001 0.000 0.236 14 D C 0.588 176.899 176.300 0.019 0.000 1.138 14 D CA 1.373 55.385 54.000 0.020 0.000 0.676 14 D CB -0.925 39.885 40.800 0.016 0.000 1.069 14 D HN 0.872 nan 8.370 nan 0.000 0.430 15 N N -1.318 117.395 118.700 0.022 0.000 2.754 15 N HA -0.269 4.470 4.740 -0.001 0.000 0.248 15 N C -1.503 174.019 175.510 0.019 0.000 1.093 15 N CA 0.930 53.993 53.050 0.021 0.000 0.699 15 N CB -1.025 37.473 38.487 0.019 0.000 1.016 15 N HN 0.279 nan 8.380 nan 0.000 0.552 16 S N 0.222 115.934 115.700 0.019 0.000 2.619 16 S HA 0.276 4.746 4.470 -0.001 0.000 0.280 16 S C -0.653 173.958 174.600 0.019 0.000 1.150 16 S CA -0.663 57.547 58.200 0.017 0.000 0.978 16 S CB 1.286 64.493 63.200 0.013 0.000 1.041 16 S HN 0.438 nan 8.310 nan 0.000 0.485 17 N N 3.036 121.748 118.700 0.021 0.000 2.357 17 N HA 0.216 4.955 4.740 -0.001 0.000 0.257 17 N C 0.658 176.179 175.510 0.018 0.000 1.250 17 N CA 0.792 53.857 53.050 0.025 0.000 0.862 17 N CB 0.923 39.426 38.487 0.026 0.000 1.066 17 N HN 0.646 nan 8.380 nan 0.000 0.468 18 A N 2.271 125.103 122.820 0.019 0.000 2.288 18 A HA 0.556 4.875 4.320 -0.001 0.000 0.216 18 A C 0.911 178.500 177.584 0.008 0.000 1.199 18 A CA 0.697 52.739 52.037 0.008 0.000 0.891 18 A CB -0.503 18.495 19.000 -0.003 0.000 0.923 18 A HN 1.074 nan 8.150 nan 0.000 0.500 19 G N -0.814 107.999 108.800 0.022 0.000 2.343 19 G HA2 0.187 4.147 3.960 -0.001 0.000 0.562 19 G HA3 0.187 4.147 3.960 -0.001 0.000 0.562 19 G C -0.690 174.237 174.900 0.045 0.000 1.269 19 G CA -0.372 44.739 45.100 0.018 0.000 1.011 19 G HN 0.664 nan 8.290 nan 0.000 0.498 20 R N -0.611 119.906 120.500 0.028 0.000 2.589 20 R HA 0.768 5.107 4.340 -0.001 0.000 0.293 20 R C -0.553 175.747 176.300 -0.001 0.000 0.963 20 R CA -0.928 55.210 56.100 0.062 0.000 0.905 20 R CB 0.949 31.262 30.300 0.021 0.000 1.144 20 R HN 0.512 nan 8.270 nan 0.000 0.459 21 I N 5.776 126.349 120.570 0.005 0.000 2.362 21 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 21 I C -0.336 175.524 176.117 -0.428 0.000 0.994 21 I CA -0.708 60.435 61.300 -0.260 0.000 1.158 21 I CB 1.802 39.606 38.000 -0.326 0.000 1.315 21 I HN 0.484 nan 8.210 nan 0.000 0.451 22 I N 6.143 126.440 120.570 -0.455 0.000 2.354 22 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 22 I C -0.798 175.025 176.117 -0.489 0.000 0.989 22 I CA -0.435 60.673 61.300 -0.320 0.000 1.188 22 I CB 1.132 39.058 38.000 -0.123 0.000 1.342 22 I HN 0.317 nan 8.210 nan 0.000 0.457 23 F N 3.637 123.525 119.950 -0.103 0.000 2.492 23 F HA 0.438 4.964 4.527 -0.001 0.000 0.327 23 F C 0.373 176.088 175.800 -0.141 0.000 1.079 23 F CA -0.783 57.102 58.000 -0.191 0.000 0.967 23 F CB 1.388 40.188 39.000 -0.333 0.000 1.169 23 F HN 0.397 nan 8.300 nan 0.000 0.472 24 E N 3.337 123.555 120.200 0.030 0.000 2.145 24 E HA 0.472 4.822 4.350 -0.001 0.000 0.270 24 E C -1.557 174.962 176.600 -0.136 0.000 0.906 24 E CA -0.498 55.910 56.400 0.012 0.000 0.761 24 E CB 0.926 30.669 29.700 0.071 0.000 1.116 24 E HN 0.601 nan 8.360 nan 0.000 0.408 25 L N 4.456 125.631 121.223 -0.079 0.000 2.312 25 L HA 0.313 4.653 4.340 -0.001 0.000 0.281 25 L C -0.133 176.768 176.870 0.052 0.000 1.070 25 L CA -0.898 53.845 54.840 -0.162 0.000 0.805 25 L CB 0.576 42.632 42.059 -0.004 0.000 1.174 25 L HN 0.672 nan 8.230 nan 0.000 0.434 26 F N 1.308 121.260 119.950 0.002 0.000 2.705 26 F HA 0.095 4.621 4.527 -0.001 0.000 0.355 26 F C 1.820 177.639 175.800 0.032 0.000 1.172 26 F CA -0.390 57.614 58.000 0.006 0.000 1.332 26 F CB -1.271 37.722 39.000 -0.012 0.000 1.621 26 F HN 0.478 nan 8.300 nan 0.000 0.605 27 S N 0.205 116.021 115.700 0.194 0.000 2.420 27 S HA -0.227 4.243 4.470 -0.001 0.000 0.237 27 S C 1.838 176.497 174.600 0.097 0.000 1.023 27 S CA 1.646 59.920 58.200 0.123 0.000 0.991 27 S CB -0.217 63.038 63.200 0.092 0.000 0.792 27 S HN 0.634 nan 8.310 nan 0.000 0.488 28 D N 0.709 121.167 120.400 0.097 0.000 2.317 28 D HA 0.016 4.655 4.640 -0.001 0.000 0.211 28 D C 1.488 177.814 176.300 0.043 0.000 0.966 28 D CA 0.510 54.542 54.000 0.054 0.000 0.876 28 D CB -0.178 40.642 40.800 0.033 0.000 0.927 28 D HN 0.455 nan 8.370 nan 0.000 0.519 29 I N 0.359 120.974 120.570 0.074 0.000 3.300 29 I HA -0.018 4.151 4.170 -0.001 0.000 0.279 29 I C 0.478 176.632 176.117 0.062 0.000 1.172 29 I CA 0.836 62.168 61.300 0.053 0.000 1.431 29 I CB 0.462 38.489 38.000 0.045 0.000 1.240 29 I HN -0.043 nan 8.210 nan 0.000 0.453 30 T N -1.088 113.530 114.554 0.106 0.000 3.401 30 T HA 0.308 4.657 4.350 -0.001 0.000 0.341 30 T C -1.922 172.821 174.700 0.072 0.000 1.674 30 T CA -1.697 60.450 62.100 0.077 0.000 1.600 30 T CB 0.688 69.618 68.868 0.104 0.000 0.974 30 T HN -0.068 nan 8.240 nan 0.000 0.672 31 P HA -0.190 nan 4.420 nan 0.000 0.215 31 P C 1.505 178.823 177.300 0.029 0.000 1.157 31 P CA 1.169 64.293 63.100 0.039 0.000 0.874 31 P CB 0.314 32.027 31.700 0.022 0.000 0.790 32 R N -0.609 119.891 120.500 -0.001 0.000 2.073 32 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 32 R C 2.565 178.877 176.300 0.019 0.000 1.134 32 R CA 2.098 58.181 56.100 -0.028 0.000 0.952 32 R CB -1.347 28.841 30.300 -0.186 0.000 0.850 32 R HN 0.235 nan 8.270 nan 0.000 0.433 33 T N 0.444 115.025 114.554 0.046 0.000 2.708 33 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 33 T C 2.111 176.732 174.700 -0.132 0.000 1.037 33 T CA 1.393 63.511 62.100 0.029 0.000 1.146 33 T CB -0.341 68.526 68.868 -0.001 0.000 0.865 33 T HN 0.360 nan 8.240 nan 0.000 0.435 34 C N 1.219 120.505 119.300 -0.023 0.000 2.440 34 C HA -0.004 4.455 4.460 -0.001 0.000 0.278 34 C C 2.815 177.848 174.990 0.072 0.000 1.295 34 C CA 0.595 59.652 59.018 0.065 0.000 1.738 34 C CB -0.934 26.880 27.740 0.123 0.000 1.987 34 C HN 0.587 nan 8.230 nan 0.000 0.492 35 E N 2.148 122.369 120.200 0.035 0.000 2.077 35 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 35 E C 1.761 178.316 176.600 -0.076 0.000 0.989 35 E CA 1.845 58.247 56.400 0.005 0.000 0.800 35 E CB -0.603 29.111 29.700 0.023 0.000 0.746 35 E HN 0.627 nan 8.360 nan 0.000 0.452 36 N N -0.764 117.853 118.700 -0.138 0.000 2.069 36 N HA -0.186 4.553 4.740 -0.001 0.000 0.191 36 N C 1.676 177.115 175.510 -0.119 0.000 1.031 36 N CA 1.636 54.517 53.050 -0.282 0.000 0.852 36 N CB -0.608 37.670 38.487 -0.348 0.000 1.018 36 N HN 0.266 nan 8.380 nan 0.000 0.423 37 F N 1.347 121.213 119.950 -0.140 0.000 2.134 37 F HA 0.003 4.529 4.527 -0.001 0.000 0.299 37 F C 2.620 178.433 175.800 0.021 0.000 1.097 37 F CA 1.317 59.321 58.000 0.006 0.000 1.264 37 F CB -0.345 38.685 39.000 0.049 0.000 1.001 37 F HN 0.024 nan 8.300 nan 0.000 0.479 38 R N 0.437 121.035 120.500 0.162 0.000 2.083 38 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 38 R C 2.263 178.526 176.300 -0.061 0.000 1.137 38 R CA 1.467 57.608 56.100 0.068 0.000 0.951 38 R CB -0.712 29.634 30.300 0.076 0.000 0.851 38 R HN 0.365 nan 8.270 nan 0.000 0.434 39 A N 0.989 123.740 122.820 -0.114 0.000 1.969 39 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 39 A C 2.172 179.617 177.584 -0.232 0.000 1.169 39 A CA 0.945 52.880 52.037 -0.170 0.000 0.635 39 A CB -0.349 18.526 19.000 -0.209 0.000 0.810 39 A HN 0.355 nan 8.150 nan 0.000 0.445 40 L N -1.139 119.888 121.223 -0.326 0.000 2.376 40 L HA -0.146 4.194 4.340 -0.001 0.000 0.219 40 L C 2.208 178.889 176.870 -0.314 0.000 1.133 40 L CA 0.433 54.965 54.840 -0.513 0.000 0.816 40 L CB -0.434 40.999 42.059 -1.043 0.000 0.933 40 L HN 0.470 nan 8.230 nan 0.000 0.449 41 C N -0.784 118.423 119.300 -0.156 0.000 2.485 41 C HA -0.058 4.401 4.460 -0.001 0.000 0.278 41 C C 2.834 177.890 174.990 0.110 0.000 1.356 41 C CA 1.219 60.257 59.018 0.033 0.000 1.747 41 C CB -0.616 27.097 27.740 -0.045 0.000 2.001 41 C HN 0.634 nan 8.230 nan 0.000 0.501 42 T N -2.766 111.775 114.554 -0.021 0.000 3.065 42 T HA 0.279 4.628 4.350 -0.001 0.000 0.252 42 T C 1.544 176.015 174.700 -0.382 0.000 1.099 42 T CA 1.106 63.155 62.100 -0.084 0.000 1.063 42 T CB -0.156 68.663 68.868 -0.081 0.000 0.948 42 T HN 0.788 nan 8.240 nan 0.000 0.506 43 G N 2.815 111.318 108.800 -0.495 0.000 2.225 43 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.267 43 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.267 43 G C 0.571 175.229 174.900 -0.403 0.000 1.024 43 G CA 0.591 45.258 45.100 -0.722 0.000 0.784 43 G HN 0.821 nan 8.290 nan 0.000 0.507 44 E N -0.726 119.312 120.200 -0.270 0.000 2.427 44 E HA 0.071 4.421 4.350 -0.001 0.000 0.196 44 E C 0.976 177.479 176.600 -0.162 0.000 1.028 44 E CA 0.415 56.703 56.400 -0.187 0.000 0.864 44 E CB 0.233 29.849 29.700 -0.140 0.000 0.813 44 E HN 0.488 nan 8.360 nan 0.000 0.514 45 K N 0.857 121.149 120.400 -0.181 0.000 2.156 45 K HA 0.370 4.690 4.320 -0.001 0.000 0.250 45 K C -0.443 176.073 176.600 -0.140 0.000 0.955 45 K CA -0.924 55.269 56.287 -0.157 0.000 0.855 45 K CB 1.868 34.258 32.500 -0.183 0.000 1.101 45 K HN -0.004 nan 8.250 nan 0.000 0.434 46 I N 1.952 122.456 120.570 -0.110 0.000 2.359 46 I HA 0.197 4.366 4.170 -0.001 0.000 0.294 46 I C 1.040 177.108 176.117 -0.081 0.000 0.987 46 I CA -0.096 61.152 61.300 -0.088 0.000 1.225 46 I CB 0.903 38.863 38.000 -0.067 0.000 1.366 46 I HN 0.728 nan 8.210 nan 0.000 0.466 47 G N 3.314 112.071 108.800 -0.072 0.000 2.508 47 G HA2 0.252 4.211 3.960 -0.001 0.000 0.278 47 G HA3 0.252 4.211 3.960 -0.001 0.000 0.278 47 G C 0.827 175.703 174.900 -0.041 0.000 1.389 47 G CA 0.158 45.221 45.100 -0.060 0.000 1.050 47 G HN 0.640 nan 8.290 nan 0.000 0.522 48 S N -2.394 113.288 115.700 -0.029 0.000 2.522 48 S HA 0.092 4.562 4.470 -0.001 0.000 0.227 48 S C 1.966 176.557 174.600 -0.017 0.000 0.986 48 S CA 1.102 59.291 58.200 -0.018 0.000 0.929 48 S CB -0.007 63.188 63.200 -0.009 0.000 0.769 48 S HN 0.858 nan 8.310 nan 0.000 0.529 49 R N 0.737 121.225 120.500 -0.020 0.000 2.393 49 R HA 0.646 4.986 4.340 -0.001 0.000 0.244 49 R C 1.643 177.932 176.300 -0.019 0.000 0.920 49 R CA 0.663 56.753 56.100 -0.017 0.000 1.076 49 R CB -1.511 28.779 30.300 -0.016 0.000 1.119 49 R HN 1.190 nan 8.270 nan 0.000 0.524 50 G N 0.151 108.936 108.800 -0.024 0.000 2.199 50 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.254 50 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.254 50 G C 0.276 175.158 174.900 -0.029 0.000 0.982 50 G CA 0.509 45.594 45.100 -0.025 0.000 0.632 50 G HN 0.598 nan 8.290 nan 0.000 0.529 51 K N 1.264 121.645 120.400 -0.031 0.000 2.110 51 K HA 0.438 4.757 4.320 -0.001 0.000 0.263 51 K C 0.130 176.701 176.600 -0.048 0.000 0.975 51 K CA -0.566 55.701 56.287 -0.032 0.000 0.895 51 K CB 0.870 33.357 32.500 -0.022 0.000 1.060 51 K HN 0.368 nan 8.250 nan 0.000 0.448 52 N N 3.437 122.103 118.700 -0.057 0.000 2.470 52 N HA 0.025 4.764 4.740 -0.001 0.000 0.268 52 N C -0.327 175.130 175.510 -0.089 0.000 1.136 52 N CA -0.150 52.845 53.050 -0.092 0.000 0.961 52 N CB 0.482 38.894 38.487 -0.126 0.000 1.067 52 N HN 0.439 nan 8.380 nan 0.000 0.468 53 L N 2.349 123.500 121.223 -0.119 0.000 2.584 53 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 53 L C 0.588 177.382 176.870 -0.128 0.000 1.195 53 L CA 0.691 55.450 54.840 -0.135 0.000 0.920 53 L CB -0.369 41.579 42.059 -0.185 0.000 1.173 53 L HN 0.609 nan 8.230 nan 0.000 0.489 54 H N 1.983 120.912 119.070 -0.236 0.000 3.029 54 H HA 0.134 4.690 4.556 -0.001 0.000 0.358 54 H C -0.450 174.761 175.328 -0.195 0.000 1.129 54 H CA -0.777 55.130 56.048 -0.234 0.000 1.230 54 H CB 1.450 31.136 29.762 -0.127 0.000 1.827 54 H HN 0.458 nan 8.280 nan 0.000 0.530 55 Y N 2.224 122.450 120.300 -0.123 0.000 2.561 55 Y HA -0.024 4.526 4.550 -0.001 0.000 0.291 55 Y C 1.283 176.958 175.900 -0.374 0.000 1.141 55 Y CA 0.419 58.373 58.100 -0.243 0.000 1.303 55 Y CB -0.088 38.209 38.460 -0.271 0.000 1.015 55 Y HN 0.349 nan 8.280 nan 0.000 0.547 56 K N 1.715 121.815 120.400 -0.499 0.000 2.472 56 K HA -0.110 4.210 4.320 -0.001 0.000 0.280 56 K C 0.399 176.876 176.600 -0.206 0.000 1.028 56 K CA 0.615 56.633 56.287 -0.448 0.000 1.045 56 K CB -0.045 32.017 32.500 -0.730 0.000 0.902 56 K HN 0.293 nan 8.250 nan 0.000 0.478 57 N N 0.787 119.412 118.700 -0.123 0.000 2.909 57 N HA -0.190 4.549 4.740 -0.001 0.000 0.242 57 N C -0.547 174.939 175.510 -0.039 0.000 0.975 57 N CA 1.385 54.400 53.050 -0.057 0.000 0.921 57 N CB -1.517 36.946 38.487 -0.039 0.000 1.112 57 N HN 0.735 nan 8.380 nan 0.000 0.581 58 S N 0.346 116.013 115.700 -0.056 0.000 2.645 58 S HA 0.714 5.184 4.470 -0.001 0.000 0.266 58 S C 0.674 175.251 174.600 -0.038 0.000 1.258 58 S CA -0.602 57.578 58.200 -0.033 0.000 0.990 58 S CB 1.906 65.107 63.200 0.002 0.000 0.967 58 S HN 0.377 nan 8.310 nan 0.000 0.556 59 I N -3.182 117.373 120.570 -0.027 0.000 3.108 59 I HA 0.700 4.869 4.170 -0.001 0.000 0.312 59 I C -1.472 174.622 176.117 -0.038 0.000 1.095 59 I CA -1.535 59.788 61.300 0.039 0.000 1.000 59 I CB 1.466 39.518 38.000 0.087 0.000 1.229 59 I HN 0.492 nan 8.210 nan 0.000 0.454 60 F N 3.210 123.165 119.950 0.008 0.000 2.335 60 F HA 0.327 4.853 4.527 -0.001 0.000 0.365 60 F C 1.531 177.314 175.800 -0.029 0.000 1.122 60 F CA -0.333 57.636 58.000 -0.052 0.000 1.151 60 F CB 0.323 39.293 39.000 -0.049 0.000 1.282 60 F HN 0.519 nan 8.300 nan 0.000 0.513 61 H N 1.972 121.066 119.070 0.040 0.000 2.548 61 H HA 0.177 4.732 4.556 -0.001 0.000 0.268 61 H C 0.325 175.708 175.328 0.091 0.000 0.975 61 H CA 0.143 56.229 56.048 0.063 0.000 1.195 61 H CB 0.412 30.188 29.762 0.025 0.000 1.397 61 H HN 0.475 nan 8.280 nan 0.000 0.572 62 R N 0.847 121.115 120.500 -0.385 0.000 2.518 62 R HA 0.500 4.839 4.340 -0.001 0.000 0.296 62 R C -1.843 174.372 176.300 -0.142 0.000 1.080 62 R CA -0.401 55.565 56.100 -0.223 0.000 0.922 62 R CB 1.150 31.266 30.300 -0.307 0.000 1.184 62 R HN 0.119 nan 8.270 nan 0.000 0.445 63 I N 6.327 126.867 120.570 -0.051 0.000 2.478 63 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 63 I C -0.563 175.548 176.117 -0.010 0.000 1.042 63 I CA -0.780 60.502 61.300 -0.028 0.000 1.067 63 I CB 2.251 40.252 38.000 0.002 0.000 1.233 63 I HN 0.516 nan 8.210 nan 0.000 0.431 64 I N 7.712 128.287 120.570 0.008 0.000 2.411 64 I HA 0.338 4.508 4.170 -0.001 0.000 0.284 64 I C -2.391 173.795 176.117 0.115 0.000 1.012 64 I CA -2.027 59.323 61.300 0.084 0.000 1.119 64 I CB 1.858 39.989 38.000 0.218 0.000 1.261 64 I HN 0.166 nan 8.210 nan 0.000 0.448 65 P HA -0.052 nan 4.420 nan 0.000 0.264 65 P C -0.386 176.989 177.300 0.124 0.000 1.179 65 P CA 0.469 63.617 63.100 0.080 0.000 0.763 65 P CB 0.261 31.992 31.700 0.051 0.000 0.806 66 Q N -0.703 119.173 119.800 0.127 0.000 2.494 66 Q HA -0.267 4.073 4.340 -0.001 0.000 0.266 66 Q C -0.026 176.146 176.000 0.288 0.000 1.053 66 Q CA 0.453 56.352 55.803 0.159 0.000 1.029 66 Q CB -1.315 27.489 28.738 0.111 0.000 1.423 66 Q HN 0.518 nan 8.270 nan 0.000 0.516 67 F N -0.662 119.343 119.950 0.091 0.000 1.855 67 F HA 0.465 4.991 4.527 -0.001 0.000 0.228 67 F C -0.632 175.238 175.800 0.116 0.000 1.236 67 F CA 1.130 59.207 58.000 0.129 0.000 1.308 67 F CB 0.476 39.535 39.000 0.098 0.000 1.877 67 F HN 0.061 nan 8.300 nan 0.000 0.272 68 M N 0.178 119.628 119.600 -0.250 0.000 2.895 68 M HA 0.520 5.000 4.480 -0.001 0.000 0.271 68 M C -2.053 174.149 176.300 -0.164 0.000 1.174 68 M CA -1.089 54.046 55.300 -0.276 0.000 0.816 68 M CB 1.689 33.963 32.600 -0.544 0.000 1.647 68 M HN -0.003 nan 8.290 nan 0.000 0.506 69 C N 1.435 120.733 119.300 -0.003 0.000 2.319 69 C HA 0.808 5.267 4.460 -0.001 0.000 0.323 69 C C -0.611 174.485 174.990 0.177 0.000 1.277 69 C CA -0.315 58.755 59.018 0.087 0.000 1.517 69 C CB 0.986 28.782 27.740 0.093 0.000 2.206 69 C HN 0.847 nan 8.230 nan 0.000 0.486 70 Q N 1.969 121.780 119.800 0.019 0.000 2.312 70 Q HA 0.707 5.047 4.340 -0.001 0.000 0.263 70 Q C -0.095 175.579 176.000 -0.544 0.000 0.995 70 Q CA -0.102 55.558 55.803 -0.239 0.000 0.853 70 Q CB 1.890 30.423 28.738 -0.342 0.000 1.300 70 Q HN 0.980 nan 8.270 nan 0.000 0.448 71 G N -0.004 108.207 108.800 -0.982 0.000 2.731 71 G HA2 0.550 4.509 3.960 -0.001 0.000 0.309 71 G HA3 0.550 4.509 3.960 -0.001 0.000 0.309 71 G C 0.106 174.495 174.900 -0.852 0.000 1.273 71 G CA -0.115 44.346 45.100 -1.065 0.000 0.798 71 G HN 1.156 nan 8.290 nan 0.000 0.509 72 G N -0.671 107.868 108.800 -0.436 0.000 2.175 72 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 72 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 72 G C 0.233 175.243 174.900 0.184 0.000 0.982 72 G CA 0.765 45.956 45.100 0.151 0.000 0.641 72 G HN 0.948 nan 8.290 nan 0.000 0.527 73 D N 1.436 121.864 120.400 0.046 0.000 2.508 73 D HA 0.262 4.902 4.640 -0.001 0.000 0.224 73 D C 2.117 178.420 176.300 0.005 0.000 1.171 73 D CA -0.190 53.803 54.000 -0.012 0.000 1.006 73 D CB -0.703 39.974 40.800 -0.205 0.000 1.073 73 D HN 0.634 nan 8.370 nan 0.000 0.513 74 I N 0.377 120.980 120.570 0.055 0.000 3.334 74 I HA -0.033 4.137 4.170 -0.001 0.000 0.282 74 I C 1.088 177.204 176.117 -0.002 0.000 1.313 74 I CA 0.619 61.937 61.300 0.030 0.000 1.396 74 I CB -0.270 37.741 38.000 0.019 0.000 1.054 74 I HN 0.144 nan 8.210 nan 0.000 0.495 75 T N -2.825 111.723 114.554 -0.011 0.000 3.056 75 T HA 0.209 4.558 4.350 -0.001 0.000 0.243 75 T C 1.446 176.129 174.700 -0.027 0.000 0.995 75 T CA 0.054 62.144 62.100 -0.017 0.000 1.091 75 T CB -0.048 68.812 68.868 -0.012 0.000 0.990 75 T HN 0.267 nan 8.240 nan 0.000 0.464 76 N N 0.797 119.470 118.700 -0.046 0.000 2.210 76 N HA 0.242 4.981 4.740 -0.001 0.000 0.203 76 N C 1.518 176.979 175.510 -0.081 0.000 1.175 76 N CA 0.764 53.779 53.050 -0.058 0.000 0.894 76 N CB 0.677 39.127 38.487 -0.061 0.000 1.041 76 N HN 0.645 nan 8.380 nan 0.000 0.506 77 G N 2.390 111.127 108.800 -0.105 0.000 2.233 77 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.270 77 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.270 77 G C 0.414 175.202 174.900 -0.186 0.000 1.011 77 G CA 1.233 46.265 45.100 -0.113 0.000 0.762 77 G HN 0.611 nan 8.290 nan 0.000 0.511 78 N N -2.332 116.177 118.700 -0.319 0.000 2.082 78 N HA 0.433 5.173 4.740 -0.001 0.000 0.228 78 N C 1.456 176.675 175.510 -0.485 0.000 1.341 78 N CA 1.005 53.875 53.050 -0.301 0.000 0.873 78 N CB 0.242 38.675 38.487 -0.091 0.000 1.137 78 N HN 1.380 nan 8.380 nan 0.000 0.505 79 G N 0.197 108.556 108.800 -0.736 0.000 2.254 79 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.225 79 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.225 79 G C 1.110 175.940 174.900 -0.117 0.000 1.003 79 G CA 0.547 45.416 45.100 -0.385 0.000 0.622 79 G HN 0.791 nan 8.290 nan 0.000 0.507 80 S N 0.467 116.106 115.700 -0.101 0.000 2.489 80 S HA 0.512 4.981 4.470 -0.001 0.000 0.228 80 S C 1.499 176.082 174.600 -0.029 0.000 0.995 80 S CA 1.351 59.528 58.200 -0.038 0.000 0.934 80 S CB 0.250 63.434 63.200 -0.027 0.000 0.771 80 S HN 1.627 nan 8.310 nan 0.000 0.522 81 G N -0.179 108.591 108.800 -0.051 0.000 3.008 81 G HA2 0.668 4.627 3.960 -0.001 0.000 0.181 81 G HA3 0.668 4.627 3.960 -0.001 0.000 0.181 81 G C 0.103 175.004 174.900 0.001 0.000 1.309 81 G CA -0.584 44.502 45.100 -0.023 0.000 1.009 81 G HN 1.335 nan 8.290 nan 0.000 0.584 82 G N -1.589 107.220 108.800 0.015 0.000 2.465 82 G HA2 0.411 4.371 3.960 -0.001 0.000 0.681 82 G HA3 0.411 4.371 3.960 -0.001 0.000 0.681 82 G C -1.050 173.881 174.900 0.051 0.000 1.340 82 G CA 0.134 45.264 45.100 0.049 0.000 0.884 82 G HN 0.882 nan 8.290 nan 0.000 0.650 83 E N -0.431 119.802 120.200 0.054 0.000 2.388 83 E HA 0.610 4.959 4.350 -0.001 0.000 0.289 83 E C 0.082 176.698 176.600 0.027 0.000 0.944 83 E CA -0.176 56.249 56.400 0.042 0.000 0.792 83 E CB 1.543 31.246 29.700 0.004 0.000 1.239 83 E HN 1.247 nan 8.360 nan 0.000 0.412 84 S N 3.423 119.161 115.700 0.063 0.000 2.722 84 S HA 0.368 4.838 4.470 -0.001 0.000 0.292 84 S C 1.411 175.901 174.600 -0.184 0.000 1.135 84 S CA -0.638 57.552 58.200 -0.016 0.000 1.003 84 S CB 0.685 64.001 63.200 0.192 0.000 1.067 84 S HN 0.684 nan 8.310 nan 0.000 0.546 85 I N -1.989 118.310 120.570 -0.451 0.000 3.334 85 I HA 0.080 4.250 4.170 -0.001 0.000 0.282 85 I C 0.269 176.095 176.117 -0.485 0.000 1.313 85 I CA 0.767 61.764 61.300 -0.504 0.000 1.396 85 I CB -0.576 37.038 38.000 -0.643 0.000 1.054 85 I HN 0.566 nan 8.210 nan 0.000 0.495 86 Y N 2.154 122.372 120.300 -0.137 0.000 2.467 86 Y HA 0.614 5.164 4.550 -0.001 0.000 0.250 86 Y C 1.297 177.194 175.900 -0.005 0.000 1.155 86 Y CA -0.262 57.779 58.100 -0.098 0.000 1.249 86 Y CB 0.043 38.401 38.460 -0.169 0.000 1.146 86 Y HN 0.373 nan 8.280 nan 0.000 0.524 87 G N 0.053 108.912 108.800 0.098 0.000 2.362 87 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.517 87 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.517 87 G C 0.196 175.164 174.900 0.113 0.000 1.256 87 G CA -0.457 44.699 45.100 0.093 0.000 1.027 87 G HN 0.021 nan 8.290 nan 0.000 0.491 88 R N 0.584 121.139 120.500 0.092 0.000 2.159 88 R HA 0.165 4.505 4.340 -0.001 0.000 0.237 88 R C 1.390 177.766 176.300 0.125 0.000 1.131 88 R CA 2.512 58.664 56.100 0.087 0.000 0.982 88 R CB -0.574 29.762 30.300 0.060 0.000 0.868 88 R HN 1.843 nan 8.270 nan 0.000 0.453 89 S N -2.175 113.628 115.700 0.171 0.000 2.578 89 S HA 0.526 4.996 4.470 -0.001 0.000 0.272 89 S C -0.925 173.853 174.600 0.297 0.000 1.145 89 S CA -0.941 57.372 58.200 0.189 0.000 0.835 89 S CB 0.901 64.144 63.200 0.071 0.000 1.104 89 S HN 0.239 nan 8.310 nan 0.000 0.458 90 F N -0.818 119.181 119.950 0.082 0.000 2.613 90 F HA 0.838 5.364 4.527 -0.001 0.000 0.314 90 F C 0.084 175.890 175.800 0.009 0.000 1.075 90 F CA -0.524 57.502 58.000 0.043 0.000 0.945 90 F CB 0.671 39.712 39.000 0.067 0.000 1.310 90 F HN 0.846 nan 8.300 nan 0.000 0.467 91 T N -0.919 113.684 114.554 0.082 0.000 2.855 91 T HA 0.105 4.454 4.350 -0.001 0.000 0.322 91 T C -0.284 174.365 174.700 -0.085 0.000 1.088 91 T CA -0.538 61.552 62.100 -0.017 0.000 1.104 91 T CB 0.240 69.117 68.868 0.016 0.000 0.996 91 T HN 0.582 nan 8.240 nan 0.000 0.549 92 D N 1.790 122.136 120.400 -0.090 0.000 2.358 92 D HA 0.099 4.739 4.640 -0.001 0.000 0.258 92 D C 1.035 177.213 176.300 -0.204 0.000 1.223 92 D CA 0.037 53.939 54.000 -0.163 0.000 0.886 92 D CB 1.321 42.115 40.800 -0.010 0.000 1.120 92 D HN 0.826 nan 8.370 nan 0.000 0.482 93 E N 2.764 122.838 120.200 -0.210 0.000 2.001 93 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 93 E C 0.189 176.640 176.600 -0.249 0.000 1.002 93 E CA 1.159 57.465 56.400 -0.157 0.000 0.819 93 E CB 0.323 29.976 29.700 -0.078 0.000 0.769 93 E HN 0.658 nan 8.360 nan 0.000 0.454 94 N N -3.048 115.395 118.700 -0.429 0.000 3.185 94 N HA 0.120 4.860 4.740 -0.001 0.000 0.238 94 N C -1.453 173.670 175.510 -0.645 0.000 1.451 94 N CA -0.642 52.159 53.050 -0.414 0.000 0.888 94 N CB 0.119 38.527 38.487 -0.132 0.000 1.413 94 N HN -0.023 nan 8.380 nan 0.000 0.511 95 F N -0.207 119.777 119.950 0.056 0.000 2.881 95 F HA 0.495 5.022 4.527 -0.001 0.000 0.343 95 F C 1.182 177.012 175.800 0.050 0.000 1.233 95 F CA -0.713 57.327 58.000 0.066 0.000 1.262 95 F CB -0.363 38.682 39.000 0.075 0.000 0.980 95 F HN 0.514 nan 8.300 nan 0.000 0.506 96 N N 0.109 118.880 118.700 0.117 0.000 2.061 96 N HA -0.111 4.628 4.740 -0.001 0.000 0.193 96 N C 0.696 176.243 175.510 0.062 0.000 1.030 96 N CA 0.838 53.932 53.050 0.074 0.000 0.856 96 N CB 0.031 38.532 38.487 0.023 0.000 1.023 96 N HN 0.092 nan 8.380 nan 0.000 0.424 97 M N 1.522 121.158 119.600 0.060 0.000 2.211 97 M HA 0.198 4.677 4.480 -0.001 0.000 0.356 97 M C 0.021 176.341 176.300 0.033 0.000 1.216 97 M CA 0.262 55.580 55.300 0.029 0.000 1.134 97 M CB 1.172 33.812 32.600 0.068 0.000 1.564 97 M HN -0.043 nan 8.290 nan 0.000 0.463 98 K N 1.645 122.049 120.400 0.007 0.000 2.258 98 K HA 0.388 4.708 4.320 -0.001 0.000 0.236 98 K C -0.430 176.136 176.600 -0.057 0.000 1.008 98 K CA -0.708 55.597 56.287 0.029 0.000 0.869 98 K CB 0.542 33.090 32.500 0.080 0.000 1.171 98 K HN 0.526 nan 8.250 nan 0.000 0.447 99 H N 1.056 120.137 119.070 0.018 0.000 2.768 99 H HA 0.044 4.599 4.556 -0.001 0.000 0.228 99 H C 0.038 175.348 175.328 -0.030 0.000 1.812 99 H CA -0.213 55.826 56.048 -0.016 0.000 1.273 99 H CB -0.539 29.191 29.762 -0.053 0.000 1.631 99 H HN 0.483 nan 8.280 nan 0.000 0.526 100 D N -0.399 120.041 120.400 0.067 0.000 2.340 100 D HA -0.058 4.582 4.640 -0.001 0.000 0.220 100 D C 0.460 176.787 176.300 0.046 0.000 1.039 100 D CA -0.027 54.003 54.000 0.050 0.000 0.866 100 D CB 0.252 41.074 40.800 0.036 0.000 0.913 100 D HN 0.697 nan 8.370 nan 0.000 0.523 101 Q N -2.342 117.487 119.800 0.049 0.000 2.687 101 Q HA 0.505 4.845 4.340 -0.001 0.000 0.295 101 Q C -3.362 172.668 176.000 0.050 0.000 0.920 101 Q CA -1.988 53.842 55.803 0.046 0.000 0.766 101 Q CB 1.012 29.770 28.738 0.033 0.000 1.467 101 Q HN -0.235 nan 8.270 nan 0.000 0.415 102 P HA 0.238 nan 4.420 nan 0.000 0.274 102 P C 0.275 177.594 177.300 0.031 0.000 1.237 102 P CA 1.210 64.341 63.100 0.052 0.000 0.793 102 P CB 0.560 32.290 31.700 0.050 0.000 0.977 103 G N -0.072 108.745 108.800 0.030 0.000 2.143 103 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.249 103 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.249 103 G C -0.247 174.641 174.900 -0.020 0.000 0.981 103 G CA -0.353 44.755 45.100 0.014 0.000 0.665 103 G HN 0.395 nan 8.290 nan 0.000 0.528 104 L N -0.122 121.069 121.223 -0.052 0.000 2.334 104 L HA 0.675 5.014 4.340 -0.001 0.000 0.277 104 L C 0.324 176.999 176.870 -0.325 0.000 1.075 104 L CA -1.174 53.565 54.840 -0.168 0.000 0.804 104 L CB 1.437 43.410 42.059 -0.143 0.000 1.174 104 L HN 0.101 nan 8.230 nan 0.000 0.438 105 L N 2.599 123.465 121.223 -0.594 0.000 2.265 105 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 105 L C -0.159 176.070 176.870 -1.069 0.000 1.033 105 L CA 0.603 54.892 54.840 -0.920 0.000 0.814 105 L CB 1.326 42.519 42.059 -1.443 0.000 1.203 105 L HN 0.572 nan 8.230 nan 0.000 0.423 106 S N 4.956 120.146 115.700 -0.850 0.000 2.599 106 S HA 0.702 5.171 4.470 -0.001 0.000 0.287 106 S C -0.642 173.925 174.600 -0.055 0.000 1.105 106 S CA -0.851 57.026 58.200 -0.538 0.000 0.899 106 S CB 1.108 63.827 63.200 -0.802 0.000 1.100 106 S HN 0.512 nan 8.310 nan 0.000 0.482 107 M N 3.218 123.059 119.600 0.402 0.000 2.185 107 M HA 0.411 4.890 4.480 -0.001 0.000 0.357 107 M C 0.459 177.178 176.300 0.699 0.000 1.260 107 M CA -0.334 55.260 55.300 0.491 0.000 1.124 107 M CB 0.367 33.139 32.600 0.286 0.000 1.600 107 M HN 0.781 nan 8.290 nan 0.000 0.467 108 A N 4.533 127.725 122.820 0.620 0.000 2.286 108 A HA 0.706 5.026 4.320 -0.001 0.000 0.286 108 A C 0.110 177.927 177.584 0.388 0.000 1.097 108 A CA -0.368 52.004 52.037 0.558 0.000 0.821 108 A CB 0.438 19.641 19.000 0.338 0.000 1.076 108 A HN 0.971 nan 8.150 nan 0.000 0.490 109 N N -2.094 116.807 118.700 0.335 0.000 3.308 109 N HA 0.570 5.309 4.740 -0.001 0.000 0.276 109 N C -0.842 174.743 175.510 0.125 0.000 1.533 109 N CA -0.040 53.104 53.050 0.156 0.000 0.878 109 N CB 1.073 39.589 38.487 0.047 0.000 1.566 109 N HN 0.810 nan 8.380 nan 0.000 0.546 110 A N -0.850 122.007 122.820 0.062 0.000 2.812 110 A HA 0.807 5.126 4.320 -0.001 0.000 0.294 110 A C 0.683 178.283 177.584 0.026 0.000 1.014 110 A CA 0.210 52.279 52.037 0.053 0.000 1.024 110 A CB -1.256 17.771 19.000 0.046 0.000 1.162 110 A HN 1.760 nan 8.150 nan 0.000 0.511 111 G N -0.079 108.725 108.800 0.006 0.000 2.498 111 G HA2 0.089 4.048 3.960 -0.001 0.000 0.651 111 G HA3 0.089 4.048 3.960 -0.001 0.000 0.651 111 G C -3.303 171.583 174.900 -0.024 0.000 1.284 111 G CA -0.825 44.268 45.100 -0.012 0.000 0.950 111 G HN 0.156 nan 8.290 nan 0.000 0.511 112 P HA 0.123 nan 4.420 nan 0.000 0.263 112 P C 0.258 177.560 177.300 0.002 0.000 1.175 112 P CA 0.768 63.872 63.100 0.008 0.000 0.761 112 P CB 0.115 31.824 31.700 0.015 0.000 0.794 113 N N 0.429 119.130 118.700 0.002 0.000 2.714 113 N HA -0.163 4.576 4.740 -0.001 0.000 0.252 113 N C -0.055 175.416 175.510 -0.065 0.000 1.014 113 N CA 1.592 54.618 53.050 -0.040 0.000 0.735 113 N CB -1.722 36.761 38.487 -0.007 0.000 0.924 113 N HN 0.584 nan 8.380 nan 0.000 0.540 114 T N -3.899 110.602 114.554 -0.089 0.000 3.442 114 T HA 0.146 4.495 4.350 -0.001 0.000 0.295 114 T C 0.132 174.764 174.700 -0.112 0.000 1.007 114 T CA -0.669 61.391 62.100 -0.067 0.000 0.962 114 T CB 0.361 69.221 68.868 -0.014 0.000 1.187 114 T HN 0.046 nan 8.240 nan 0.000 0.490 115 N N 2.367 120.877 118.700 -0.317 0.000 2.513 115 N HA 0.322 5.062 4.740 -0.001 0.000 0.268 115 N C 0.660 176.037 175.510 -0.221 0.000 1.180 115 N CA 0.330 53.113 53.050 -0.444 0.000 0.948 115 N CB 1.806 39.589 38.487 -1.174 0.000 1.083 115 N HN 0.658 nan 8.380 nan 0.000 0.455 116 S N 0.350 116.096 115.700 0.077 0.000 3.697 116 S HA 0.168 4.637 4.470 -0.001 0.000 0.184 116 S C 1.057 175.847 174.600 0.316 0.000 1.045 116 S CA 0.050 58.395 58.200 0.243 0.000 1.330 116 S CB 0.029 63.320 63.200 0.151 0.000 1.393 116 S HN 0.492 nan 8.310 nan 0.000 0.855 117 S N 0.162 116.019 115.700 0.261 0.000 2.559 117 S HA 0.333 4.803 4.470 -0.001 0.000 0.226 117 S C 0.292 175.204 174.600 0.520 0.000 1.030 117 S CA -0.488 57.920 58.200 0.346 0.000 0.956 117 S CB -0.344 62.982 63.200 0.210 0.000 0.900 117 S HN 0.547 nan 8.310 nan 0.000 0.510 118 Q N 1.304 121.315 119.800 0.353 0.000 2.352 118 Q HA 0.528 4.867 4.340 -0.001 0.000 0.260 118 Q C -0.773 175.463 176.000 0.393 0.000 0.976 118 Q CA -0.129 55.841 55.803 0.278 0.000 0.881 118 Q CB 0.607 29.452 28.738 0.177 0.000 1.235 118 Q HN 0.653 nan 8.270 nan 0.000 0.419 119 F N 0.006 120.130 119.950 0.290 0.000 2.692 119 F HA 0.802 5.328 4.527 -0.001 0.000 0.320 119 F C -1.347 174.636 175.800 0.305 0.000 1.123 119 F CA -1.690 56.499 58.000 0.314 0.000 0.961 119 F CB 1.122 40.319 39.000 0.328 0.000 1.383 119 F HN 0.425 nan 8.300 nan 0.000 0.483 120 F N -0.359 119.713 119.950 0.204 0.000 2.631 120 F HA 0.828 5.354 4.527 -0.001 0.000 0.308 120 F C -1.973 173.928 175.800 0.167 0.000 1.097 120 F CA -1.833 56.202 58.000 0.058 0.000 0.952 120 F CB 1.478 40.407 39.000 -0.118 0.000 1.307 120 F HN 0.492 nan 8.300 nan 0.000 0.450 121 I N 2.546 123.291 120.570 0.290 0.000 2.362 121 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 121 I C -0.004 176.207 176.117 0.156 0.000 0.994 121 I CA -0.889 60.507 61.300 0.159 0.000 1.158 121 I CB 2.209 40.372 38.000 0.271 0.000 1.315 121 I HN 0.850 nan 8.210 nan 0.000 0.451 122 T N 3.878 118.495 114.554 0.106 0.000 2.930 122 T HA 0.306 4.656 4.350 -0.001 0.000 0.306 122 T C 0.686 175.447 174.700 0.101 0.000 1.045 122 T CA -0.316 61.868 62.100 0.140 0.000 1.134 122 T CB 1.240 70.193 68.868 0.141 0.000 0.961 122 T HN 0.509 nan 8.240 nan 0.000 0.545 123 L N 2.033 123.324 121.223 0.114 0.000 2.701 123 L HA 0.359 4.699 4.340 -0.001 0.000 0.238 123 L C 0.390 177.330 176.870 0.117 0.000 1.106 123 L CA -0.258 54.642 54.840 0.101 0.000 0.898 123 L CB 0.528 42.647 42.059 0.100 0.000 1.188 123 L HN 0.779 nan 8.230 nan 0.000 0.508 124 V N -6.183 113.820 119.914 0.149 0.000 3.253 124 V HA 0.579 4.698 4.120 -0.001 0.000 0.300 124 V C -3.000 173.171 176.094 0.129 0.000 1.398 124 V CA -2.228 60.160 62.300 0.146 0.000 1.067 124 V CB 1.464 33.404 31.823 0.195 0.000 1.102 124 V HN -0.244 nan 8.190 nan 0.000 0.455 125 P HA 0.399 nan 4.420 nan 0.000 0.271 125 P C -0.546 176.701 177.300 -0.087 0.000 1.216 125 P CA -0.001 63.128 63.100 0.048 0.000 0.771 125 P CB 0.447 32.185 31.700 0.064 0.000 0.864 126 C N 5.700 124.820 119.300 -0.299 0.000 3.276 126 C HA 0.218 4.677 4.460 -0.001 0.000 0.226 126 C C -1.167 173.221 174.990 -1.004 0.000 1.502 126 C CA -1.140 57.196 59.018 -1.136 0.000 1.488 126 C CB -0.145 27.090 27.740 -0.842 0.000 2.014 126 C HN 0.573 nan 8.230 nan 0.000 0.492 127 P HA -0.156 nan 4.420 nan 0.000 0.217 127 P C 1.282 178.524 177.300 -0.097 0.000 1.148 127 P CA 1.511 64.532 63.100 -0.132 0.000 0.828 127 P CB -0.064 31.677 31.700 0.069 0.000 0.783 128 W N -1.100 120.196 121.300 -0.007 0.000 2.721 128 W HA 0.080 4.739 4.660 -0.001 0.000 0.245 128 W C 0.989 177.491 176.519 -0.027 0.000 1.276 128 W CA 0.345 57.674 57.345 -0.027 0.000 1.342 128 W CB -1.508 27.916 29.460 -0.060 0.000 1.135 128 W HN -0.118 nan 8.180 nan 0.000 0.654 129 L N 0.736 121.699 121.223 -0.434 0.000 2.616 129 L HA 0.148 4.488 4.340 -0.001 0.000 0.229 129 L C 0.314 177.149 176.870 -0.059 0.000 1.110 129 L CA -0.261 54.407 54.840 -0.287 0.000 0.884 129 L CB -0.569 41.055 42.059 -0.725 0.000 1.115 129 L HN -0.247 nan 8.230 nan 0.000 0.481 130 D N 1.357 121.761 120.400 0.007 0.000 2.493 130 D HA 0.216 4.855 4.640 -0.001 0.000 0.240 130 D C 1.307 177.614 176.300 0.012 0.000 1.142 130 D CA 1.383 55.489 54.000 0.176 0.000 0.872 130 D CB 1.176 42.061 40.800 0.140 0.000 1.173 130 D HN 0.281 nan 8.370 nan 0.000 0.467 131 G N 2.364 111.116 108.800 -0.081 0.000 2.205 131 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 131 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 131 G C 1.031 175.226 174.900 -1.175 0.000 0.980 131 G CA 0.599 45.328 45.100 -0.617 0.000 0.632 131 G HN 0.534 nan 8.290 nan 0.000 0.533 132 K N -0.608 119.477 120.400 -0.526 0.000 2.399 132 K HA 0.223 4.543 4.320 -0.001 0.000 0.196 132 K C 0.316 176.761 176.600 -0.258 0.000 1.103 132 K CA 0.076 56.124 56.287 -0.397 0.000 0.986 132 K CB 0.587 33.019 32.500 -0.113 0.000 0.952 132 K HN 0.514 nan 8.250 nan 0.000 0.541 133 H N 0.486 119.744 119.070 0.314 0.000 2.667 133 H HA 0.225 4.781 4.556 -0.001 0.000 0.353 133 H C -0.943 174.788 175.328 0.670 0.000 1.072 133 H CA -0.807 55.575 56.048 0.556 0.000 1.214 133 H CB 2.277 32.408 29.762 0.616 0.000 1.600 133 H HN -0.240 nan 8.280 nan 0.000 0.527 134 V N 4.210 124.466 119.914 0.570 0.000 2.415 134 V HA 0.002 4.121 4.120 -0.001 0.000 0.267 134 V C 0.594 176.851 176.094 0.272 0.000 1.042 134 V CA -0.406 62.076 62.300 0.304 0.000 1.000 134 V CB 0.645 32.498 31.823 0.050 0.000 1.015 134 V HN 0.412 nan 8.190 nan 0.000 0.478 135 V N 7.510 127.493 119.914 0.115 0.000 2.427 135 V HA 0.198 4.318 4.120 -0.001 0.000 0.268 135 V C 0.539 176.673 176.094 0.065 0.000 1.046 135 V CA 0.059 62.309 62.300 -0.083 0.000 0.970 135 V CB 0.382 32.067 31.823 -0.231 0.000 1.001 135 V HN 0.917 nan 8.190 nan 0.000 0.476 136 F N 2.288 122.074 119.950 -0.273 0.000 2.729 136 F HA 0.832 5.359 4.527 -0.001 0.000 0.315 136 F C 0.583 175.828 175.800 -0.925 0.000 1.102 136 F CA -0.325 57.472 58.000 -0.338 0.000 1.204 136 F CB 0.207 39.067 39.000 -0.234 0.000 1.052 136 F HN 0.507 nan 8.300 nan 0.000 0.551 137 G N 0.887 108.646 108.800 -1.735 0.000 2.488 137 G HA2 0.528 4.488 3.960 -0.001 0.000 0.301 137 G HA3 0.528 4.488 3.960 -0.001 0.000 0.301 137 G C -2.110 172.079 174.900 -1.185 0.000 1.339 137 G CA -0.862 43.131 45.100 -1.845 0.000 0.803 137 G HN 0.393 nan 8.290 nan 0.000 0.482 138 K N -1.363 118.663 120.400 -0.622 0.000 2.556 138 K HA 0.699 5.019 4.320 -0.001 0.000 0.274 138 K C -1.434 175.149 176.600 -0.028 0.000 0.966 138 K CA -0.931 55.240 56.287 -0.194 0.000 0.865 138 K CB 2.091 34.607 32.500 0.028 0.000 1.444 138 K HN 0.412 nan 8.250 nan 0.000 0.433 139 V N 3.315 123.224 119.914 -0.009 0.000 2.488 139 V HA 0.124 4.243 4.120 -0.001 0.000 0.277 139 V C 1.193 177.229 176.094 -0.097 0.000 1.046 139 V CA -0.255 61.975 62.300 -0.116 0.000 0.986 139 V CB 0.531 32.272 31.823 -0.137 0.000 0.989 139 V HN 0.831 nan 8.190 nan 0.000 0.475 140 I N 1.077 121.572 120.570 -0.124 0.000 4.070 140 I HA 0.530 4.699 4.170 -0.001 0.000 0.328 140 I C 0.559 176.624 176.117 -0.086 0.000 1.298 140 I CA 0.314 61.572 61.300 -0.071 0.000 1.173 140 I CB 0.484 38.460 38.000 -0.039 0.000 1.051 140 I HN 0.655 nan 8.210 nan 0.000 0.409 141 E N 0.763 120.881 120.200 -0.137 0.000 2.381 141 E HA 0.445 4.795 4.350 -0.001 0.000 0.286 141 E C -0.061 176.446 176.600 -0.156 0.000 0.960 141 E CA -0.029 56.300 56.400 -0.119 0.000 0.793 141 E CB 1.772 31.413 29.700 -0.097 0.000 1.225 141 E HN 0.298 nan 8.360 nan 0.000 0.420 142 G N 3.311 112.044 108.800 -0.111 0.000 2.138 142 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.193 142 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.193 142 G C 0.525 175.370 174.900 -0.092 0.000 0.998 142 G CA 0.328 45.365 45.100 -0.104 0.000 0.668 142 G HN 0.487 nan 8.290 nan 0.000 0.516 143 M N 1.986 121.540 119.600 -0.078 0.000 2.279 143 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 143 M C 2.420 178.698 176.300 -0.037 0.000 1.062 143 M CA 2.265 57.533 55.300 -0.053 0.000 1.099 143 M CB -0.498 32.079 32.600 -0.037 0.000 1.394 143 M HN 0.560 nan 8.290 nan 0.000 0.426 144 N N -0.491 118.188 118.700 -0.036 0.000 2.166 144 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 144 N C 1.506 176.998 175.510 -0.030 0.000 1.019 144 N CA 1.914 54.947 53.050 -0.027 0.000 0.856 144 N CB -1.081 37.391 38.487 -0.024 0.000 0.993 144 N HN 0.359 nan 8.380 nan 0.000 0.426 145 V N 1.269 121.160 119.914 -0.037 0.000 2.343 145 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 145 V C 2.745 178.807 176.094 -0.053 0.000 1.051 145 V CA 1.089 63.366 62.300 -0.039 0.000 1.036 145 V CB -0.502 31.302 31.823 -0.033 0.000 0.654 145 V HN 0.113 nan 8.190 nan 0.000 0.451 146 V N -0.101 119.783 119.914 -0.049 0.000 2.407 146 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 146 V C 2.691 178.761 176.094 -0.041 0.000 1.055 146 V CA 1.721 63.992 62.300 -0.048 0.000 1.049 146 V CB -0.793 31.022 31.823 -0.014 0.000 0.662 146 V HN 0.432 nan 8.190 nan 0.000 0.455 147 R N 0.039 120.524 120.500 -0.026 0.000 2.115 147 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 147 R C 2.138 178.426 176.300 -0.021 0.000 1.111 147 R CA 0.827 56.918 56.100 -0.015 0.000 0.976 147 R CB -0.517 29.779 30.300 -0.007 0.000 0.870 147 R HN 0.585 nan 8.270 nan 0.000 0.445 148 E N 0.322 120.504 120.200 -0.031 0.000 2.106 148 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 148 E C 2.013 178.587 176.600 -0.044 0.000 0.984 148 E CA 0.961 57.343 56.400 -0.030 0.000 0.806 148 E CB -0.088 29.594 29.700 -0.031 0.000 0.750 148 E HN 0.342 nan 8.360 nan 0.000 0.458 149 M N 0.394 119.949 119.600 -0.075 0.000 2.156 149 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 149 M C 2.332 178.591 176.300 -0.068 0.000 1.067 149 M CA 1.089 56.322 55.300 -0.111 0.000 1.131 149 M CB -0.195 32.265 32.600 -0.234 0.000 1.368 149 M HN 0.015 nan 8.290 nan 0.000 0.416 150 E N 1.108 121.281 120.200 -0.045 0.000 2.130 150 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 150 E C 1.935 178.534 176.600 -0.002 0.000 0.998 150 E CA 1.341 57.733 56.400 -0.013 0.000 0.806 150 E CB -0.001 29.702 29.700 0.005 0.000 0.738 150 E HN 0.351 nan 8.360 nan 0.000 0.459 151 K N 0.048 120.445 120.400 -0.006 0.000 2.280 151 K HA -0.144 4.175 4.320 -0.001 0.000 0.202 151 K C 1.396 177.999 176.600 0.005 0.000 1.047 151 K CA 1.138 57.426 56.287 0.002 0.000 0.942 151 K CB 0.191 32.690 32.500 -0.002 0.000 0.739 151 K HN 0.084 nan 8.250 nan 0.000 0.457 152 E N -0.137 120.063 120.200 -0.001 0.000 2.478 152 E HA 0.028 4.377 4.350 -0.001 0.000 0.194 152 E C 0.859 177.472 176.600 0.022 0.000 1.045 152 E CA 0.153 56.559 56.400 0.010 0.000 0.868 152 E CB 0.389 30.091 29.700 0.004 0.000 0.885 152 E HN 0.336 nan 8.360 nan 0.000 0.505 153 G N 0.620 109.431 108.800 0.018 0.000 2.535 153 G HA2 0.541 4.501 3.960 -0.001 0.000 0.282 153 G HA3 0.541 4.501 3.960 -0.001 0.000 0.282 153 G C -0.461 174.457 174.900 0.029 0.000 1.350 153 G CA 0.265 45.380 45.100 0.025 0.000 1.039 153 G HN 0.215 nan 8.290 nan 0.000 0.509 154 A N -1.706 121.129 122.820 0.024 0.000 2.599 154 A HA 0.621 4.940 4.320 -0.001 0.000 0.290 154 A C 0.736 178.320 177.584 0.000 0.000 1.101 154 A CA -0.413 51.636 52.037 0.020 0.000 0.674 154 A CB 0.897 19.918 19.000 0.034 0.000 1.277 154 A HN 0.530 nan 8.150 nan 0.000 0.419 155 K N 0.371 120.768 120.400 -0.005 0.000 2.152 155 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 155 K C 2.001 178.563 176.600 -0.063 0.000 1.048 155 K CA 1.923 58.197 56.287 -0.021 0.000 0.933 155 K CB -0.126 32.361 32.500 -0.022 0.000 0.721 155 K HN 0.766 nan 8.250 nan 0.000 0.447 156 S N -0.761 114.883 115.700 -0.094 0.000 2.453 156 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 156 S C 1.662 176.013 174.600 -0.415 0.000 1.005 156 S CA 0.838 58.900 58.200 -0.230 0.000 0.949 156 S CB 0.055 63.147 63.200 -0.182 0.000 0.774 156 S HN 0.486 nan 8.310 nan 0.000 0.510 157 G N -0.270 108.388 108.800 -0.236 0.000 2.258 157 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.233 157 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.233 157 G C -0.117 174.709 174.900 -0.123 0.000 1.006 157 G CA 0.083 45.063 45.100 -0.200 0.000 0.620 157 G HN 0.507 nan 8.290 nan 0.000 0.511 158 Y N 0.841 121.162 120.300 0.035 0.000 2.511 158 Y HA 0.432 4.982 4.550 -0.001 0.000 0.332 158 Y C 0.957 176.878 175.900 0.035 0.000 1.177 158 Y CA -0.607 57.517 58.100 0.039 0.000 1.422 158 Y CB 1.039 39.521 38.460 0.037 0.000 1.271 158 Y HN 0.089 nan 8.280 nan 0.000 0.550 159 V N 5.345 125.385 119.914 0.211 0.000 2.304 159 V HA 0.157 4.277 4.120 -0.001 0.000 0.269 159 V C 0.931 177.087 176.094 0.104 0.000 1.036 159 V CA -0.943 61.433 62.300 0.126 0.000 0.840 159 V CB 0.762 32.652 31.823 0.112 0.000 1.036 159 V HN 0.796 nan 8.190 nan 0.000 0.466 160 K N 3.057 123.509 120.400 0.086 0.000 2.103 160 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 160 K C 0.704 177.332 176.600 0.047 0.000 1.048 160 K CA 1.170 57.494 56.287 0.061 0.000 0.930 160 K CB 0.096 32.628 32.500 0.052 0.000 0.716 160 K HN 0.515 nan 8.250 nan 0.000 0.444 161 R N 0.769 121.296 120.500 0.045 0.000 2.532 161 R HA 0.172 4.512 4.340 -0.001 0.000 0.295 161 R C -0.404 175.924 176.300 0.045 0.000 0.968 161 R CA -0.365 55.757 56.100 0.037 0.000 0.916 161 R CB 1.852 32.169 30.300 0.028 0.000 1.124 161 R HN -0.088 nan 8.270 nan 0.000 0.463 162 S N 1.577 117.303 115.700 0.043 0.000 2.515 162 S HA 0.072 4.542 4.470 -0.001 0.000 0.285 162 S C -0.126 174.509 174.600 0.057 0.000 1.265 162 S CA -0.368 57.864 58.200 0.053 0.000 1.079 162 S CB 0.144 63.370 63.200 0.044 0.000 0.877 162 S HN 0.314 nan 8.310 nan 0.000 0.493 163 V N 7.330 127.295 119.914 0.085 0.000 2.326 163 V HA 0.455 4.574 4.120 -0.001 0.000 0.281 163 V C -0.232 175.962 176.094 0.167 0.000 1.015 163 V CA -0.561 61.793 62.300 0.091 0.000 0.823 163 V CB 1.200 33.065 31.823 0.071 0.000 1.009 163 V HN 0.710 nan 8.190 nan 0.000 0.436 164 V N 5.586 125.575 119.914 0.125 0.000 2.864 164 V HA 0.524 4.643 4.120 -0.001 0.000 0.314 164 V C -0.137 176.022 176.094 0.109 0.000 1.073 164 V CA -0.749 61.624 62.300 0.122 0.000 0.956 164 V CB 2.729 34.590 31.823 0.065 0.000 1.023 164 V HN 0.651 nan 8.190 nan 0.000 0.435 165 I N 2.958 123.562 120.570 0.056 0.000 2.281 165 I HA 0.159 4.329 4.170 -0.001 0.000 0.293 165 I C 1.544 177.649 176.117 -0.020 0.000 1.085 165 I CA 0.007 61.294 61.300 -0.020 0.000 1.257 165 I CB 1.426 39.272 38.000 -0.258 0.000 1.430 165 I HN 0.917 nan 8.210 nan 0.000 0.489 166 T N 0.242 114.815 114.554 0.032 0.000 3.023 166 T HA 0.039 4.389 4.350 -0.001 0.000 0.266 166 T C 0.414 175.137 174.700 0.038 0.000 1.093 166 T CA 0.443 62.563 62.100 0.033 0.000 1.129 166 T CB 0.116 69.017 68.868 0.055 0.000 0.899 166 T HN 0.493 nan 8.240 nan 0.000 0.491 167 D N -0.469 119.972 120.400 0.067 0.000 2.623 167 D HA 0.526 5.166 4.640 -0.001 0.000 0.241 167 D C -1.332 175.003 176.300 0.058 0.000 1.241 167 D CA -0.554 53.501 54.000 0.093 0.000 0.788 167 D CB 1.895 42.827 40.800 0.220 0.000 1.413 167 D HN 0.486 nan 8.370 nan 0.000 0.429 168 C N 0.490 119.724 119.300 -0.111 0.000 3.312 168 C HA 1.099 5.559 4.460 -0.001 0.000 0.332 168 C C -0.009 174.630 174.990 -0.586 0.000 1.340 168 C CA 0.127 58.870 59.018 -0.458 0.000 1.265 168 C CB 1.158 28.876 27.740 -0.036 0.000 1.563 168 C HN 0.903 nan 8.230 nan 0.000 0.471 169 G N 0.303 108.551 108.800 -0.920 0.000 2.325 169 G HA2 0.517 4.477 3.960 -0.001 0.000 0.295 169 G HA3 0.517 4.477 3.960 -0.001 0.000 0.295 169 G C -2.215 172.605 174.900 -0.133 0.000 1.274 169 G CA -0.107 44.804 45.100 -0.315 0.000 0.857 169 G HN 1.202 nan 8.290 nan 0.000 0.499 170 E N -0.564 119.704 120.200 0.114 0.000 2.195 170 E HA 0.695 5.044 4.350 -0.001 0.000 0.271 170 E C -0.438 176.310 176.600 0.247 0.000 0.923 170 E CA -0.711 55.789 56.400 0.167 0.000 0.790 170 E CB 1.419 31.177 29.700 0.096 0.000 1.155 170 E HN 0.446 nan 8.360 nan 0.000 0.402 171 L N 0.000 121.361 121.223 0.230 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.939 54.840 0.164 0.000 0.813 171 L CB 0.000 42.144 42.059 0.142 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502