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 2wdl_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 E N 2.314 122.479 120.200 -0.058 0.000 2.352 2 E HA 0.825 5.175 4.350 0.000 0.000 0.280 2 E C -1.854 174.603 176.600 -0.238 0.000 0.930 2 E CA -1.178 55.152 56.400 -0.116 0.000 0.765 2 E CB 1.811 31.457 29.700 -0.090 0.000 1.219 2 E HN 0.894 nan 8.360 nan 0.000 0.434 3 A N 2.780 125.427 122.820 -0.287 0.000 2.317 3 A HA 0.547 4.867 4.320 0.000 0.000 0.327 3 A C -0.558 176.886 177.584 -0.233 0.000 1.178 3 A CA -0.768 51.027 52.037 -0.404 0.000 0.817 3 A CB 1.290 20.059 19.000 -0.385 0.000 1.189 3 A HN 0.582 nan 8.150 nan 0.000 0.489 4 K N 1.603 121.893 120.400 -0.183 0.000 2.118 4 K HA 0.715 5.035 4.320 0.000 0.000 0.254 4 K C 0.346 176.895 176.600 -0.086 0.000 0.961 4 K CA -0.042 56.175 56.287 -0.116 0.000 0.876 4 K CB 1.615 34.073 32.500 -0.071 0.000 1.077 4 K HN 0.770 nan 8.250 nan 0.000 0.440 5 A N 2.928 125.701 122.820 -0.079 0.000 3.515 5 A HA 0.625 4.945 4.320 0.000 0.000 0.195 5 A C -0.427 177.135 177.584 -0.038 0.000 1.726 5 A CA -0.404 51.599 52.037 -0.058 0.000 1.882 5 A CB 0.012 18.972 19.000 -0.067 0.000 1.472 5 A HN 0.781 nan 8.150 nan 0.000 0.476 6 I N -1.884 118.670 120.570 -0.026 0.000 6.500 6 I HA 0.003 4.173 4.170 0.000 0.000 0.200 6 I C -0.561 175.540 176.117 -0.026 0.000 1.826 6 I CA 0.362 61.654 61.300 -0.013 0.000 2.037 6 I CB -0.957 37.030 38.000 -0.021 0.000 3.498 6 I HN 0.894 nan 8.210 nan 0.000 0.169 7 A N 7.730 130.544 122.820 -0.010 0.000 2.360 7 A HA 0.746 5.066 4.320 0.000 0.000 0.309 7 A C 0.113 177.701 177.584 0.006 0.000 1.311 7 A CA -0.607 51.420 52.037 -0.017 0.000 0.805 7 A CB 0.865 19.854 19.000 -0.018 0.000 1.144 7 A HN 0.598 nan 8.150 nan 0.000 0.486 8 R N 0.690 121.168 120.500 -0.036 0.000 2.580 8 R HA 0.297 4.637 4.340 0.000 0.000 0.267 8 R C -0.318 176.127 176.300 0.241 0.000 1.125 8 R CA -0.487 55.611 56.100 -0.004 0.000 1.188 8 R CB 0.156 30.316 30.300 -0.232 0.000 1.155 8 R HN 0.783 nan 8.270 nan 0.000 0.586 9 Y N -0.397 120.035 120.300 0.220 0.000 3.220 9 Y HA -0.321 4.229 4.550 0.000 0.000 0.214 9 Y C 1.631 177.531 175.900 0.000 0.000 1.166 9 Y CA -0.377 57.794 58.100 0.119 0.000 1.264 9 Y CB -1.476 37.016 38.460 0.054 0.000 1.324 9 Y HN 0.402 nan 8.280 nan 0.000 0.586 10 V N -0.218 119.749 119.914 0.088 0.000 2.218 10 V HA -0.361 3.759 4.120 0.000 0.000 0.251 10 V C 1.832 177.802 176.094 -0.207 0.000 1.057 10 V CA 2.471 64.687 62.300 -0.141 0.000 1.022 10 V CB -0.327 31.365 31.823 -0.218 0.000 0.645 10 V HN 0.694 nan 8.190 nan 0.000 0.451 11 R N -0.583 119.825 120.500 -0.153 0.000 2.887 11 R HA -0.027 4.313 4.340 0.000 0.000 0.270 11 R C -1.030 175.224 176.300 -0.077 0.000 1.066 11 R CA 0.523 56.559 56.100 -0.105 0.000 0.682 11 R CB -1.474 28.786 30.300 -0.067 0.000 1.409 11 R HN 0.577 nan 8.270 nan 0.000 0.370 12 I N -0.168 120.365 120.570 -0.062 0.000 2.828 12 I HA 0.212 4.382 4.170 0.000 0.000 0.295 12 I C -0.308 175.810 176.117 0.001 0.000 1.459 12 I CA -0.435 60.879 61.300 0.023 0.000 1.015 12 I CB 2.165 40.227 38.000 0.102 0.000 1.345 12 I HN 0.226 nan 8.210 nan 0.000 0.449 13 S N 6.339 122.051 115.700 0.020 0.000 2.549 13 S HA 0.309 4.779 4.470 0.000 0.000 0.283 13 S C -1.900 172.705 174.600 0.009 0.000 1.320 13 S CA -0.743 57.458 58.200 0.001 0.000 1.058 13 S CB 1.245 64.449 63.200 0.007 0.000 0.882 13 S HN 0.451 nan 8.310 nan 0.000 0.498 14 P HA -0.065 nan 4.420 nan 0.000 0.213 14 P C 1.560 178.871 177.300 0.017 0.000 1.170 14 P CA 0.997 64.096 63.100 -0.001 0.000 0.898 14 P CB 0.017 31.703 31.700 -0.025 0.000 0.787 15 R N -0.011 120.494 120.500 0.009 0.000 2.198 15 R HA -0.227 4.113 4.340 0.000 0.000 0.258 15 R C 2.009 178.325 176.300 0.027 0.000 1.173 15 R CA 1.685 57.794 56.100 0.015 0.000 0.991 15 R CB -0.218 30.087 30.300 0.009 0.000 0.879 15 R HN 0.215 nan 8.270 nan 0.000 0.460 16 K N -0.229 120.192 120.400 0.034 0.000 1.967 16 K HA -0.111 4.209 4.320 0.000 0.000 0.212 16 K C 2.112 178.748 176.600 0.060 0.000 1.044 16 K CA 1.638 57.953 56.287 0.047 0.000 0.942 16 K CB -0.800 31.735 32.500 0.058 0.000 0.726 16 K HN 0.217 nan 8.250 nan 0.000 0.440 17 V N 0.467 120.428 119.914 0.078 0.000 2.546 17 V HA -0.258 3.862 4.120 0.000 0.000 0.254 17 V C 2.193 178.329 176.094 0.070 0.000 1.076 17 V CA 1.569 63.924 62.300 0.092 0.000 1.087 17 V CB -0.808 31.086 31.823 0.119 0.000 0.674 17 V HN 0.229 nan 8.190 nan 0.000 0.470 18 R N -0.116 120.419 120.500 0.058 0.000 2.103 18 R HA -0.113 4.227 4.340 0.000 0.000 0.242 18 R C 2.122 178.450 176.300 0.047 0.000 1.142 18 R CA 1.874 58.006 56.100 0.053 0.000 0.960 18 R CB -0.704 29.623 30.300 0.045 0.000 0.858 18 R HN 0.434 nan 8.270 nan 0.000 0.439 19 L N -0.041 121.208 121.223 0.043 0.000 2.349 19 L HA -0.139 4.201 4.340 0.000 0.000 0.220 19 L C 1.921 178.814 176.870 0.039 0.000 1.130 19 L CA 1.340 56.203 54.840 0.038 0.000 0.791 19 L CB -0.290 41.791 42.059 0.035 0.000 0.918 19 L HN 0.028 nan 8.230 nan 0.000 0.444 20 V N -2.720 117.221 119.914 0.045 0.000 2.788 20 V HA -0.029 4.091 4.120 0.000 0.000 0.241 20 V C 2.188 178.304 176.094 0.037 0.000 1.083 20 V CA 0.583 62.908 62.300 0.042 0.000 1.103 20 V CB 0.374 32.227 31.823 0.050 0.000 0.800 20 V HN 0.100 nan 8.190 nan 0.000 0.476 21 V N 0.668 120.607 119.914 0.042 0.000 2.255 21 V HA -0.274 3.846 4.120 0.000 0.000 0.247 21 V C 2.270 178.380 176.094 0.025 0.000 1.051 21 V CA 2.378 64.697 62.300 0.032 0.000 1.018 21 V CB -0.705 31.145 31.823 0.045 0.000 0.641 21 V HN 0.542 nan 8.190 nan 0.000 0.445 22 D N -0.184 120.236 120.400 0.033 0.000 2.271 22 D HA -0.158 4.482 4.640 0.000 0.000 0.207 22 D C 1.758 178.074 176.300 0.026 0.000 0.983 22 D CA 0.935 54.953 54.000 0.030 0.000 0.878 22 D CB -0.243 40.577 40.800 0.033 0.000 0.920 22 D HN 0.338 nan 8.370 nan 0.000 0.479 23 L N 0.484 121.724 121.223 0.027 0.000 2.478 23 L HA 0.078 4.418 4.340 0.000 0.000 0.223 23 L C 1.582 178.468 176.870 0.026 0.000 1.140 23 L CA 0.896 55.752 54.840 0.028 0.000 0.842 23 L CB -0.058 42.019 42.059 0.031 0.000 0.953 23 L HN 0.144 nan 8.230 nan 0.000 0.452 24 I N -4.414 116.167 120.570 0.018 0.000 4.225 24 I HA 0.261 4.431 4.170 0.000 0.000 0.327 24 I C 0.753 176.872 176.117 0.003 0.000 1.422 24 I CA -0.570 60.739 61.300 0.014 0.000 1.150 24 I CB -0.110 37.894 38.000 0.007 0.000 1.192 24 I HN -0.097 nan 8.210 nan 0.000 0.440 25 R N 2.155 122.655 120.500 -0.000 0.000 2.489 25 R HA 0.321 4.661 4.340 0.000 0.000 0.287 25 R C 1.293 177.600 176.300 0.013 0.000 1.053 25 R CA 1.579 57.670 56.100 -0.015 0.000 1.036 25 R CB 0.447 30.742 30.300 -0.009 0.000 0.966 25 R HN 0.578 nan 8.270 nan 0.000 0.432 26 G N 3.170 111.977 108.800 0.012 0.000 2.253 26 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 26 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 26 G C -0.190 174.822 174.900 0.187 0.000 0.998 26 G CA 0.411 45.577 45.100 0.109 0.000 0.621 26 G HN 0.573 nan 8.290 nan 0.000 0.524 27 K N 1.247 121.716 120.400 0.116 0.000 2.107 27 K HA 0.525 4.845 4.320 0.000 0.000 0.251 27 K C 0.869 177.574 176.600 0.174 0.000 1.012 27 K CA 0.198 56.560 56.287 0.124 0.000 0.920 27 K CB 0.906 33.448 32.500 0.071 0.000 1.033 27 K HN 0.528 nan 8.250 nan 0.000 0.478 28 S N 0.993 116.785 115.700 0.153 0.000 2.549 28 S HA -0.005 4.465 4.470 0.000 0.000 0.279 28 S C 1.143 175.805 174.600 0.103 0.000 1.321 28 S CA -0.746 57.552 58.200 0.164 0.000 1.054 28 S CB 0.697 63.959 63.200 0.103 0.000 0.899 28 S HN 0.636 nan 8.310 nan 0.000 0.497 29 L N 1.877 123.159 121.223 0.098 0.000 2.034 29 L HA -0.194 4.146 4.340 0.000 0.000 0.217 29 L C 2.550 179.444 176.870 0.041 0.000 1.077 29 L CA 2.400 57.269 54.840 0.048 0.000 0.769 29 L CB -1.117 40.964 42.059 0.037 0.000 0.890 29 L HN 1.012 nan 8.230 nan 0.000 0.435 30 E N -0.318 119.909 120.200 0.046 0.000 2.097 30 E HA -0.321 4.029 4.350 0.000 0.000 0.196 30 E C 2.089 178.714 176.600 0.041 0.000 1.000 30 E CA 2.016 58.439 56.400 0.038 0.000 0.804 30 E CB -0.116 29.605 29.700 0.036 0.000 0.740 30 E HN 0.804 nan 8.360 nan 0.000 0.454 31 E N -0.255 119.973 120.200 0.048 0.000 2.033 31 E HA -0.096 4.254 4.350 0.000 0.000 0.189 31 E C 2.091 178.720 176.600 0.048 0.000 0.979 31 E CA 0.880 57.310 56.400 0.049 0.000 0.802 31 E CB -0.217 29.513 29.700 0.050 0.000 0.763 31 E HN 0.248 nan 8.360 nan 0.000 0.449 32 A N 1.850 124.696 122.820 0.044 0.000 1.940 32 A HA -0.290 4.030 4.320 0.000 0.000 0.221 32 A C 2.190 179.791 177.584 0.028 0.000 1.190 32 A CA 2.006 54.063 52.037 0.032 0.000 0.647 32 A CB -0.728 18.284 19.000 0.019 0.000 0.821 32 A HN 0.266 nan 8.150 nan 0.000 0.457 33 R N -0.528 119.987 120.500 0.025 0.000 2.083 33 R HA -0.151 4.189 4.340 0.000 0.000 0.237 33 R C 2.047 178.363 176.300 0.028 0.000 1.137 33 R CA 1.671 57.781 56.100 0.016 0.000 0.951 33 R CB -0.625 29.683 30.300 0.013 0.000 0.851 33 R HN 0.725 nan 8.270 nan 0.000 0.434 34 N N 0.498 119.232 118.700 0.058 0.000 2.166 34 N HA -0.130 4.610 4.740 0.000 0.000 0.186 34 N C 1.918 177.514 175.510 0.142 0.000 1.019 34 N CA 0.886 54.004 53.050 0.113 0.000 0.856 34 N CB -0.091 38.469 38.487 0.120 0.000 0.993 34 N HN 0.179 nan 8.380 nan 0.000 0.426 35 I N 1.397 122.023 120.570 0.094 0.000 2.090 35 I HA -0.280 3.890 4.170 0.000 0.000 0.236 35 I C 2.167 178.329 176.117 0.075 0.000 1.064 35 I CA 1.124 62.479 61.300 0.092 0.000 1.324 35 I CB -0.374 37.662 38.000 0.060 0.000 1.044 35 I HN 0.112 nan 8.210 nan 0.000 0.399 36 L N 0.251 121.496 121.223 0.036 0.000 2.021 36 L HA -0.280 4.060 4.340 0.000 0.000 0.215 36 L C 2.720 179.576 176.870 -0.024 0.000 1.074 36 L CA 1.428 56.275 54.840 0.011 0.000 0.760 36 L CB -0.797 41.260 42.059 -0.003 0.000 0.889 36 L HN 0.257 nan 8.230 nan 0.000 0.433 37 R N -0.007 120.458 120.500 -0.058 0.000 2.153 37 R HA -0.237 4.103 4.340 0.000 0.000 0.252 37 R C 1.230 177.279 176.300 -0.419 0.000 1.158 37 R CA 1.963 57.927 56.100 -0.227 0.000 0.975 37 R CB -0.338 29.829 30.300 -0.222 0.000 0.871 37 R HN 0.416 nan 8.270 nan 0.000 0.450 38 Y N -1.111 119.194 120.300 0.009 0.000 2.641 38 Y HA 0.328 4.878 4.550 0.000 0.000 0.248 38 Y C -0.344 175.559 175.900 0.006 0.000 1.170 38 Y CA -0.327 57.777 58.100 0.006 0.000 1.201 38 Y CB 0.727 39.190 38.460 0.006 0.000 1.232 38 Y HN -0.141 nan 8.280 nan 0.000 0.537 39 T N 1.142 115.757 114.554 0.102 0.000 2.749 39 T HA 0.036 4.386 4.350 0.000 0.000 0.295 39 T C 0.252 174.980 174.700 0.046 0.000 0.936 39 T CA -0.562 61.581 62.100 0.072 0.000 1.060 39 T CB 0.476 69.374 68.868 0.051 0.000 0.904 39 T HN 0.108 nan 8.240 nan 0.000 0.500 40 N N 4.699 123.428 118.700 0.047 0.000 2.739 40 N HA 0.062 4.802 4.740 0.000 0.000 0.266 40 N C -0.759 174.763 175.510 0.019 0.000 1.168 40 N CA -0.021 53.046 53.050 0.029 0.000 1.055 40 N CB -0.165 38.341 38.487 0.032 0.000 1.393 40 N HN 0.454 nan 8.380 nan 0.000 0.514 41 K N 1.593 122.001 120.400 0.012 0.000 2.557 41 K HA 0.119 4.439 4.320 0.000 0.000 0.257 41 K C 0.690 177.291 176.600 0.002 0.000 0.933 41 K CA -0.612 55.685 56.287 0.016 0.000 0.820 41 K CB 1.780 34.298 32.500 0.030 0.000 1.330 41 K HN 0.221 nan 8.250 nan 0.000 0.432 42 R N 1.321 121.822 120.500 0.003 0.000 2.117 42 R HA -0.150 4.190 4.340 0.000 0.000 0.243 42 R C 1.615 177.894 176.300 -0.035 0.000 1.143 42 R CA 2.400 58.483 56.100 -0.029 0.000 0.968 42 R CB -0.394 29.920 30.300 0.023 0.000 0.863 42 R HN 0.867 nan 8.270 nan 0.000 0.444 43 G N 0.189 109.030 108.800 0.070 0.000 2.476 43 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 43 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 43 G C 1.529 176.472 174.900 0.073 0.000 1.164 43 G CA 1.096 46.285 45.100 0.147 0.000 0.768 43 G HN 0.512 nan 8.290 nan 0.000 0.560 44 A N 0.538 123.375 122.820 0.029 0.000 1.894 44 A HA -0.288 4.032 4.320 0.000 0.000 0.220 44 A C 2.204 179.778 177.584 -0.017 0.000 1.237 44 A CA 2.324 54.368 52.037 0.012 0.000 0.660 44 A CB -1.165 17.838 19.000 0.006 0.000 0.835 44 A HN 0.686 nan 8.150 nan 0.000 0.461 45 Y N -0.176 120.001 120.300 -0.206 0.000 2.096 45 Y HA -0.309 4.241 4.550 0.000 0.000 0.278 45 Y C 1.918 177.703 175.900 -0.193 0.000 1.192 45 Y CA 2.206 60.137 58.100 -0.282 0.000 1.143 45 Y CB -0.708 37.449 38.460 -0.505 0.000 0.963 45 Y HN 0.281 nan 8.280 nan 0.000 0.505 46 F N -0.968 118.841 119.950 -0.235 0.000 2.128 46 F HA -0.115 4.412 4.527 0.000 0.000 0.295 46 F C 2.507 178.191 175.800 -0.192 0.000 1.100 46 F CA 1.292 59.108 58.000 -0.306 0.000 1.260 46 F CB -1.380 37.566 39.000 -0.089 0.000 1.009 46 F HN -0.119 nan 8.300 nan 0.000 0.476 47 V N 0.379 120.345 119.914 0.086 0.000 2.332 47 V HA -0.319 3.801 4.120 0.000 0.000 0.248 47 V C 2.612 178.692 176.094 -0.022 0.000 1.055 47 V CA 1.670 63.991 62.300 0.035 0.000 1.038 47 V CB -1.612 30.233 31.823 0.037 0.000 0.651 47 V HN 0.347 nan 8.190 nan 0.000 0.450 48 A N -0.048 122.738 122.820 -0.056 0.000 1.834 48 A HA -0.250 4.070 4.320 0.000 0.000 0.216 48 A C 2.285 179.814 177.584 -0.091 0.000 1.203 48 A CA 2.106 54.102 52.037 -0.069 0.000 0.621 48 A CB -0.709 18.246 19.000 -0.075 0.000 0.841 48 A HN 0.378 nan 8.150 nan 0.000 0.446 49 K N -0.677 119.620 120.400 -0.172 0.000 2.056 49 K HA -0.237 4.083 4.320 0.000 0.000 0.225 49 K C 2.016 178.569 176.600 -0.079 0.000 1.053 49 K CA 1.835 58.028 56.287 -0.157 0.000 0.966 49 K CB -1.442 30.910 32.500 -0.246 0.000 0.735 49 K HN 0.395 nan 8.250 nan 0.000 0.455 50 V N 2.244 122.123 119.914 -0.059 0.000 2.295 50 V HA -0.193 3.927 4.120 0.000 0.000 0.246 50 V C 2.342 178.410 176.094 -0.044 0.000 1.049 50 V CA 1.794 64.070 62.300 -0.040 0.000 1.024 50 V CB -0.371 31.437 31.823 -0.024 0.000 0.648 50 V HN 0.374 nan 8.190 nan 0.000 0.447 51 L N 0.262 121.457 121.223 -0.046 0.000 2.056 51 L HA -0.125 4.215 4.340 0.000 0.000 0.207 51 L C 2.415 179.260 176.870 -0.041 0.000 1.078 51 L CA 2.724 57.535 54.840 -0.049 0.000 0.749 51 L CB -1.320 40.712 42.059 -0.044 0.000 0.901 51 L HN 0.468 nan 8.230 nan 0.000 0.433 52 E N -0.309 119.869 120.200 -0.037 0.000 2.333 52 E HA -0.172 4.178 4.350 0.000 0.000 0.198 52 E C 2.288 178.874 176.600 -0.023 0.000 1.007 52 E CA 1.184 57.568 56.400 -0.027 0.000 0.845 52 E CB -0.014 29.670 29.700 -0.026 0.000 0.766 52 E HN 0.523 nan 8.360 nan 0.000 0.507 53 S N -1.488 114.195 115.700 -0.029 0.000 2.475 53 S HA 0.205 4.675 4.470 0.000 0.000 0.224 53 S C 1.909 176.493 174.600 -0.025 0.000 1.042 53 S CA 0.599 58.786 58.200 -0.022 0.000 0.935 53 S CB -0.102 63.084 63.200 -0.023 0.000 0.801 53 S HN 0.338 nan 8.310 nan 0.000 0.509 54 A N 1.720 124.515 122.820 -0.041 0.000 1.902 54 A HA 0.226 4.546 4.320 0.000 0.000 0.217 54 A C 2.403 179.956 177.584 -0.052 0.000 1.181 54 A CA 1.764 53.767 52.037 -0.057 0.000 0.623 54 A CB -1.352 17.599 19.000 -0.081 0.000 0.818 54 A HN 0.713 nan 8.150 nan 0.000 0.443 55 A N 0.167 122.962 122.820 -0.040 0.000 1.851 55 A HA 0.056 4.376 4.320 0.000 0.000 0.216 55 A C 2.579 180.157 177.584 -0.009 0.000 1.195 55 A CA 2.673 54.695 52.037 -0.026 0.000 0.622 55 A CB -1.374 17.616 19.000 -0.017 0.000 0.831 55 A HN 1.243 nan 8.150 nan 0.000 0.444 56 A N 0.200 123.018 122.820 -0.003 0.000 1.896 56 A HA -0.337 3.983 4.320 0.000 0.000 0.220 56 A C 1.922 179.523 177.584 0.029 0.000 1.206 56 A CA 2.234 54.277 52.037 0.010 0.000 0.647 56 A CB -1.228 17.777 19.000 0.007 0.000 0.828 56 A HN 0.781 nan 8.150 nan 0.000 0.455 57 N N -0.096 118.623 118.700 0.032 0.000 2.058 57 N HA -0.076 4.664 4.740 0.000 0.000 0.191 57 N C 2.081 177.667 175.510 0.128 0.000 1.037 57 N CA 1.097 54.201 53.050 0.089 0.000 0.848 57 N CB -0.361 38.168 38.487 0.070 0.000 1.021 57 N HN 0.513 nan 8.380 nan 0.000 0.422 58 A N 1.129 123.950 122.820 0.001 0.000 1.929 58 A HA -0.213 4.107 4.320 0.000 0.000 0.221 58 A C 2.381 180.007 177.584 0.069 0.000 1.211 58 A CA 1.820 53.837 52.037 -0.032 0.000 0.657 58 A CB -1.058 17.910 19.000 -0.053 0.000 0.827 58 A HN 0.143 nan 8.150 nan 0.000 0.462 59 V N 0.250 120.199 119.914 0.058 0.000 2.261 59 V HA -0.195 3.925 4.120 0.000 0.000 0.235 59 V C 2.429 178.563 176.094 0.067 0.000 1.044 59 V CA 1.643 63.976 62.300 0.054 0.000 1.007 59 V CB -0.912 30.930 31.823 0.032 0.000 0.647 59 V HN 0.729 nan 8.190 nan 0.000 0.462 60 N N 0.529 119.260 118.700 0.052 0.000 2.144 60 N HA -0.250 4.490 4.740 0.000 0.000 0.195 60 N C 1.381 176.908 175.510 0.029 0.000 1.006 60 N CA 2.549 55.620 53.050 0.036 0.000 0.880 60 N CB -0.250 38.255 38.487 0.030 0.000 1.018 60 N HN 0.666 nan 8.380 nan 0.000 0.443 61 N N -2.356 116.389 118.700 0.074 0.000 2.273 61 N HA 0.055 4.795 4.740 0.000 0.000 0.192 61 N C -0.133 175.226 175.510 -0.251 0.000 1.132 61 N CA 0.001 53.010 53.050 -0.068 0.000 0.887 61 N CB 0.464 38.892 38.487 -0.099 0.000 1.048 61 N HN 0.284 nan 8.380 nan 0.000 0.490 62 H N 0.287 119.354 119.070 -0.005 0.000 3.007 62 H HA 0.072 4.628 4.556 0.000 0.000 0.251 62 H C -1.007 174.321 175.328 -0.000 0.000 1.188 62 H CA -0.911 55.135 56.048 -0.003 0.000 1.017 62 H CB -0.194 29.566 29.762 -0.004 0.000 1.805 62 H HN 0.140 nan 8.280 nan 0.000 0.659 63 D N 1.260 121.721 120.400 0.102 0.000 4.267 63 D HA -0.266 4.374 4.640 0.000 0.000 0.190 63 D C 0.338 176.673 176.300 0.059 0.000 1.151 63 D CA 0.664 54.700 54.000 0.060 0.000 0.948 63 D CB -0.325 40.495 40.800 0.033 0.000 0.951 63 D HN 0.510 nan 8.370 nan 0.000 0.510 64 M N 0.887 120.519 119.600 0.052 0.000 2.447 64 M HA 0.192 4.672 4.480 0.000 0.000 0.255 64 M C 0.743 177.060 176.300 0.029 0.000 1.289 64 M CA -0.328 54.995 55.300 0.040 0.000 1.128 64 M CB 0.900 33.521 32.600 0.034 0.000 1.540 64 M HN 0.387 nan 8.290 nan 0.000 0.557 65 L N 1.861 123.100 121.223 0.027 0.000 2.263 65 L HA -0.205 4.135 4.340 0.000 0.000 0.574 65 L C 0.867 177.749 176.870 0.020 0.000 1.000 65 L CA -0.221 54.631 54.840 0.019 0.000 1.256 65 L CB 0.056 42.123 42.059 0.013 0.000 1.933 65 L HN 0.410 nan 8.230 nan 0.000 0.985 66 E N 2.012 122.223 120.200 0.018 0.000 2.200 66 E HA -0.310 4.040 4.350 0.000 0.000 0.211 66 E C 1.133 177.748 176.600 0.024 0.000 1.048 66 E CA 2.657 59.069 56.400 0.019 0.000 0.851 66 E CB 0.111 29.820 29.700 0.015 0.000 0.747 66 E HN 0.767 nan 8.360 nan 0.000 0.462 67 D N -0.509 119.901 120.400 0.017 0.000 2.092 67 D HA -0.183 4.457 4.640 0.000 0.000 0.193 67 D C 2.006 178.316 176.300 0.016 0.000 0.994 67 D CA 0.924 54.932 54.000 0.012 0.000 0.828 67 D CB -0.196 40.604 40.800 -0.001 0.000 0.963 67 D HN 0.118 nan 8.370 nan 0.000 0.450 68 R N 0.464 120.974 120.500 0.017 0.000 2.148 68 R HA 0.074 4.414 4.340 0.000 0.000 0.227 68 R C 0.983 177.339 176.300 0.094 0.000 1.103 68 R CA -0.047 56.067 56.100 0.023 0.000 0.983 68 R CB -0.726 29.583 30.300 0.015 0.000 0.874 68 R HN 0.290 nan 8.270 nan 0.000 0.451 69 L N 1.583 122.866 121.223 0.100 0.000 2.529 69 L HA -0.048 4.292 4.340 0.000 0.000 0.287 69 L C 0.098 177.110 176.870 0.237 0.000 1.241 69 L CA 0.598 55.522 54.840 0.140 0.000 0.857 69 L CB -0.213 41.880 42.059 0.055 0.000 1.113 69 L HN 0.213 nan 8.230 nan 0.000 0.504 70 Y N -1.027 119.266 120.300 -0.013 0.000 2.620 70 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 70 Y C -0.804 175.082 175.900 -0.023 0.000 1.173 70 Y CA -1.499 56.595 58.100 -0.009 0.000 1.076 70 Y CB 0.830 39.294 38.460 0.005 0.000 1.336 70 Y HN 0.021 nan 8.280 nan 0.000 0.459 71 V N 4.578 124.283 119.914 -0.347 0.000 2.357 71 V HA -0.048 4.072 4.120 0.000 0.000 0.239 71 V C 1.487 177.193 176.094 -0.647 0.000 1.168 71 V CA 0.898 62.954 62.300 -0.405 0.000 1.262 71 V CB -0.506 31.215 31.823 -0.170 0.000 1.314 71 V HN 0.836 nan 8.190 nan 0.000 0.486 72 K N 4.073 123.936 120.400 -0.894 0.000 2.015 72 K HA -0.108 4.212 4.320 0.000 0.000 0.216 72 K C 0.687 177.108 176.600 -0.299 0.000 1.052 72 K CA 1.984 57.881 56.287 -0.650 0.000 0.937 72 K CB 0.012 32.276 32.500 -0.394 0.000 0.719 72 K HN 0.771 nan 8.250 nan 0.000 0.446 73 A N -2.003 120.650 122.820 -0.278 0.000 2.599 73 A HA 0.788 5.108 4.320 0.000 0.000 0.290 73 A C -1.658 175.742 177.584 -0.307 0.000 1.101 73 A CA -0.495 51.406 52.037 -0.228 0.000 0.674 73 A CB 1.289 20.172 19.000 -0.194 0.000 1.277 73 A HN 0.544 nan 8.150 nan 0.000 0.419 74 A N -0.307 122.314 122.820 -0.330 0.000 2.590 74 A HA 0.806 5.126 4.320 0.000 0.000 0.296 74 A C -1.446 175.983 177.584 -0.257 0.000 1.050 74 A CA -0.219 51.589 52.037 -0.382 0.000 0.697 74 A CB 0.830 19.716 19.000 -0.190 0.000 1.277 74 A HN 2.395 nan 8.150 nan 0.000 0.411 75 Y N -1.975 118.322 120.300 -0.005 0.000 2.713 75 Y HA 0.755 5.305 4.550 0.000 0.000 0.335 75 Y C -1.295 174.616 175.900 0.018 0.000 1.222 75 Y CA -1.701 56.403 58.100 0.006 0.000 1.061 75 Y CB 0.957 39.420 38.460 0.006 0.000 1.314 75 Y HN 1.344 nan 8.280 nan 0.000 0.453 76 V N 2.847 122.926 119.914 0.276 0.000 2.380 76 V HA 0.477 4.597 4.120 0.000 0.000 0.286 76 V C -1.238 174.899 176.094 0.072 0.000 1.015 76 V CA -0.383 62.019 62.300 0.170 0.000 0.834 76 V CB 0.814 32.702 31.823 0.107 0.000 1.009 76 V HN 0.836 nan 8.190 nan 0.000 0.428 77 D N 4.398 124.835 120.400 0.061 0.000 2.304 77 D HA 0.216 4.856 4.640 0.000 0.000 0.247 77 D C -0.135 176.125 176.300 -0.066 0.000 1.089 77 D CA 0.024 54.018 54.000 -0.011 0.000 0.910 77 D CB 2.050 42.856 40.800 0.011 0.000 1.199 77 D HN 0.796 nan 8.370 nan 0.000 0.426 78 E N 0.259 120.388 120.200 -0.120 0.000 2.289 78 E HA 0.432 4.782 4.350 0.000 0.000 0.278 78 E C -0.099 176.280 176.600 -0.367 0.000 1.032 78 E CA -0.610 55.669 56.400 -0.202 0.000 0.854 78 E CB 0.769 30.394 29.700 -0.124 0.000 1.046 78 E HN 0.451 nan 8.360 nan 0.000 0.409 79 G N 3.950 112.418 108.800 -0.553 0.000 2.511 79 G HA2 0.398 4.358 3.960 0.000 0.000 0.316 79 G HA3 0.398 4.358 3.960 0.000 0.000 0.316 79 G C -2.382 172.345 174.900 -0.289 0.000 1.210 79 G CA -1.513 43.215 45.100 -0.621 0.000 0.969 79 G HN 0.587 nan 8.290 nan 0.000 0.492 80 P HA 0.288 nan 4.420 nan 0.000 0.267 80 P C -0.245 176.940 177.300 -0.192 0.000 1.205 80 P CA 0.129 63.129 63.100 -0.167 0.000 0.765 80 P CB 1.156 32.770 31.700 -0.145 0.000 0.828 81 A N 4.343 127.081 122.820 -0.137 0.000 2.302 81 A HA 0.520 4.840 4.320 0.000 0.000 0.285 81 A C -0.035 177.487 177.584 -0.104 0.000 1.105 81 A CA -0.647 51.317 52.037 -0.120 0.000 0.816 81 A CB 0.029 18.976 19.000 -0.089 0.000 1.067 81 A HN 0.475 nan 8.150 nan 0.000 0.489 82 L N 1.085 122.252 121.223 -0.094 0.000 2.326 82 L HA 0.375 4.715 4.340 0.000 0.000 0.278 82 L C 0.326 177.165 176.870 -0.051 0.000 1.092 82 L CA 0.342 55.139 54.840 -0.072 0.000 0.810 82 L CB 0.511 42.531 42.059 -0.064 0.000 1.153 82 L HN 0.567 nan 8.230 nan 0.000 0.439 83 K N 3.946 124.321 120.400 -0.041 0.000 2.299 83 K HA 0.410 4.730 4.320 0.000 0.000 0.268 83 K C -0.393 176.193 176.600 -0.023 0.000 1.075 83 K CA -0.721 55.547 56.287 -0.031 0.000 0.936 83 K CB 0.794 33.277 32.500 -0.029 0.000 1.228 83 K HN 0.363 nan 8.250 nan 0.000 0.454 84 R N 0.983 121.471 120.500 -0.020 0.000 2.553 84 R HA 0.418 4.758 4.340 0.000 0.000 0.263 84 R C -0.237 176.056 176.300 -0.012 0.000 1.066 84 R CA -0.875 55.216 56.100 -0.015 0.000 1.135 84 R CB 0.974 31.267 30.300 -0.013 0.000 1.148 84 R HN 0.191 nan 8.270 nan 0.000 0.558 85 V N 3.024 122.933 119.914 -0.009 0.000 2.326 85 V HA 0.204 4.324 4.120 0.000 0.000 0.281 85 V C -0.509 175.582 176.094 -0.006 0.000 1.015 85 V CA -0.903 61.392 62.300 -0.008 0.000 0.823 85 V CB 1.249 33.068 31.823 -0.007 0.000 1.009 85 V HN 0.421 nan 8.190 nan 0.000 0.436 86 L N 9.343 130.563 121.223 -0.006 0.000 2.264 86 L HA 0.706 5.046 4.340 0.000 0.000 0.289 86 L C -2.248 174.619 176.870 -0.004 0.000 1.044 86 L CA -1.691 53.147 54.840 -0.004 0.000 0.807 86 L CB 1.295 43.352 42.059 -0.004 0.000 1.192 86 L HN 0.360 nan 8.230 nan 0.000 0.425 87 P HA 0.363 nan 4.420 nan 0.000 0.276 87 P C -1.042 176.256 177.300 -0.002 0.000 1.244 87 P CA -0.428 62.670 63.100 -0.003 0.000 0.801 87 P CB 1.406 33.105 31.700 -0.002 0.000 1.006 88 R N -0.021 120.478 120.500 -0.002 0.000 2.885 88 R HA 0.648 4.988 4.340 0.000 0.000 0.260 88 R C -0.427 175.872 176.300 -0.002 0.000 1.107 88 R CA -1.187 54.912 56.100 -0.002 0.000 0.978 88 R CB 0.703 31.001 30.300 -0.002 0.000 1.227 88 R HN 0.576 nan 8.270 nan 0.000 0.473 89 A N 1.121 123.940 122.820 -0.001 0.000 2.531 89 A HA 0.176 4.496 4.320 0.000 0.000 0.236 89 A C 0.281 177.864 177.584 -0.001 0.000 1.062 89 A CA 0.309 52.346 52.037 -0.001 0.000 0.760 89 A CB -0.071 18.928 19.000 -0.001 0.000 0.995 89 A HN 0.692 nan 8.150 nan 0.000 0.501 90 R N 0.627 121.126 120.500 -0.001 0.000 3.776 90 R HA -0.193 4.147 4.340 0.000 0.000 0.312 90 R C 0.889 177.188 176.300 -0.001 0.000 1.181 90 R CA 0.902 57.001 56.100 -0.001 0.000 0.836 90 R CB -2.417 27.882 30.300 -0.001 0.000 1.324 90 R HN 2.520 nan 8.270 nan 0.000 0.501 91 G N 0.632 109.432 108.800 -0.002 0.000 2.338 91 G HA2 -0.377 3.583 3.960 0.000 0.000 0.296 91 G HA3 -0.377 3.583 3.960 0.000 0.000 0.296 91 G C 0.718 175.617 174.900 -0.002 0.000 1.040 91 G CA 0.788 45.886 45.100 -0.002 0.000 1.004 91 G HN 0.546 nan 8.290 nan 0.000 0.509 92 R N 0.739 121.238 120.500 -0.002 0.000 2.055 92 R HA 0.382 4.722 4.340 0.000 0.000 0.226 92 R C 1.738 178.036 176.300 -0.003 0.000 1.135 92 R CA 1.343 57.441 56.100 -0.003 0.000 0.959 92 R CB -0.242 30.056 30.300 -0.003 0.000 0.854 92 R HN 1.924 nan 8.270 nan 0.000 0.431 93 A N 2.159 124.977 122.820 -0.003 0.000 1.758 93 A HA -0.140 4.180 4.320 0.000 0.000 0.226 93 A C -1.141 176.440 177.584 -0.005 0.000 1.327 93 A CA 0.728 52.763 52.037 -0.004 0.000 0.681 93 A CB -1.169 17.829 19.000 -0.004 0.000 1.173 93 A HN 0.478 nan 8.150 nan 0.000 0.234 94 D N 0.238 120.635 120.400 -0.005 0.000 2.384 94 D HA 0.751 5.391 4.640 0.000 0.000 0.250 94 D C 0.731 177.027 176.300 -0.007 0.000 1.029 94 D CA 0.394 54.391 54.000 -0.006 0.000 0.990 94 D CB 1.401 42.198 40.800 -0.005 0.000 1.175 94 D HN 1.079 nan 8.370 nan 0.000 0.532 95 I N -1.227 119.338 120.570 -0.009 0.000 2.406 95 I HA 0.523 4.693 4.170 0.000 0.000 0.290 95 I C -0.823 175.287 176.117 -0.012 0.000 0.999 95 I CA -0.950 60.343 61.300 -0.011 0.000 1.124 95 I CB 1.531 39.523 38.000 -0.013 0.000 1.289 95 I HN 0.078 nan 8.210 nan 0.000 0.441 96 I N 5.902 126.465 120.570 -0.012 0.000 2.353 96 I HA 0.350 4.520 4.170 0.000 0.000 0.293 96 I C -0.265 175.841 176.117 -0.017 0.000 0.992 96 I CA -0.196 61.097 61.300 -0.012 0.000 1.268 96 I CB 0.994 38.988 38.000 -0.009 0.000 1.387 96 I HN 0.580 nan 8.210 nan 0.000 0.478 97 K N 7.225 127.614 120.400 -0.019 0.000 2.268 97 K HA 0.280 4.600 4.320 0.000 0.000 0.276 97 K C -0.660 175.923 176.600 -0.029 0.000 1.080 97 K CA -0.774 55.496 56.287 -0.027 0.000 0.910 97 K CB 0.700 33.182 32.500 -0.031 0.000 1.163 97 K HN 0.335 nan 8.250 nan 0.000 0.465 98 K N 4.181 124.561 120.400 -0.033 0.000 2.220 98 K HA 0.141 4.461 4.320 0.000 0.000 0.283 98 K C 0.303 176.872 176.600 -0.052 0.000 1.098 98 K CA -0.065 56.203 56.287 -0.033 0.000 0.928 98 K CB 0.493 32.974 32.500 -0.032 0.000 1.214 98 K HN 0.391 nan 8.250 nan 0.000 0.442 99 R N 0.193 120.664 120.500 -0.049 0.000 2.738 99 R HA 0.221 4.561 4.340 0.000 0.000 0.275 99 R C 0.572 176.820 176.300 -0.088 0.000 1.121 99 R CA 0.252 56.310 56.100 -0.069 0.000 1.207 99 R CB 0.498 30.765 30.300 -0.056 0.000 1.141 99 R HN 0.457 nan 8.270 nan 0.000 0.571 100 T N -0.892 113.589 114.554 -0.121 0.000 2.853 100 T HA 0.501 4.851 4.350 0.000 0.000 0.311 100 T C -1.170 173.424 174.700 -0.176 0.000 1.307 100 T CA -0.584 61.429 62.100 -0.145 0.000 1.019 100 T CB 1.293 70.048 68.868 -0.188 0.000 1.264 100 T HN 0.483 nan 8.240 nan 0.000 0.497 101 S N 0.922 116.538 115.700 -0.141 0.000 2.715 101 S HA 0.591 5.061 4.470 0.000 0.000 0.307 101 S C -1.191 173.410 174.600 0.001 0.000 1.119 101 S CA -0.733 57.395 58.200 -0.119 0.000 0.937 101 S CB 1.145 64.319 63.200 -0.044 0.000 1.150 101 S HN 0.796 nan 8.310 nan 0.000 0.521 102 H N 0.526 119.601 119.070 0.010 0.000 2.488 102 H HA 0.350 4.906 4.556 0.000 0.000 0.237 102 H C -0.836 174.525 175.328 0.054 0.000 1.395 102 H CA -0.440 55.628 56.048 0.032 0.000 1.491 102 H CB 0.240 30.025 29.762 0.039 0.000 1.567 102 H HN 0.365 nan 8.280 nan 0.000 0.508 103 I N 2.959 123.616 120.570 0.146 0.000 2.576 103 I HA 0.012 4.182 4.170 0.000 0.000 0.288 103 I C 0.200 176.375 176.117 0.097 0.000 1.126 103 I CA 0.544 61.910 61.300 0.111 0.000 1.362 103 I CB 0.140 38.179 38.000 0.065 0.000 1.419 103 I HN 0.362 nan 8.210 nan 0.000 0.533 104 T N 5.896 120.536 114.554 0.143 0.000 2.824 104 T HA 0.649 4.999 4.350 0.000 0.000 0.280 104 T C -0.083 174.547 174.700 -0.117 0.000 0.995 104 T CA -0.564 61.578 62.100 0.069 0.000 1.009 104 T CB 2.380 71.420 68.868 0.286 0.000 0.955 104 T HN 0.251 nan 8.240 nan 0.000 0.452 105 V N 3.585 123.407 119.914 -0.153 0.000 2.971 105 V HA 0.676 4.796 4.120 0.000 0.000 0.309 105 V C -0.753 175.212 176.094 -0.214 0.000 1.130 105 V CA -1.091 61.089 62.300 -0.200 0.000 0.964 105 V CB 2.008 33.756 31.823 -0.125 0.000 1.029 105 V HN 0.937 nan 8.190 nan 0.000 0.427 106 I N 1.470 121.891 120.570 -0.249 0.000 2.619 106 I HA 0.719 4.889 4.170 0.000 0.000 0.292 106 I C -1.741 174.222 176.117 -0.257 0.000 1.100 106 I CA -0.810 60.353 61.300 -0.229 0.000 1.043 106 I CB 1.983 39.849 38.000 -0.223 0.000 1.239 106 I HN 0.263 nan 8.210 nan 0.000 0.420 107 L N 4.211 125.296 121.223 -0.230 0.000 2.334 107 L HA 0.988 5.328 4.340 0.000 0.000 0.270 107 L C 0.523 177.257 176.870 -0.226 0.000 1.018 107 L CA -0.327 54.359 54.840 -0.256 0.000 0.811 107 L CB 1.596 43.559 42.059 -0.161 0.000 1.271 107 L HN 0.972 nan 8.230 nan 0.000 0.443 108 G N -0.020 108.649 108.800 -0.220 0.000 2.695 108 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 108 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 108 G C -1.351 173.702 174.900 0.254 0.000 1.410 108 G CA -0.476 44.628 45.100 0.007 0.000 0.844 108 G HN 0.441 nan 8.290 nan 0.000 0.478 109 E N 0.087 120.431 120.200 0.240 0.000 2.242 109 E HA 0.370 4.720 4.350 0.000 0.000 0.275 109 E C -0.116 176.571 176.600 0.145 0.000 1.002 109 E CA -0.709 55.805 56.400 0.191 0.000 0.841 109 E CB 2.058 31.808 29.700 0.084 0.000 1.109 109 E HN 0.276 nan 8.360 nan 0.000 0.394 110 K N 1.607 122.008 120.400 0.002 0.000 2.614 110 K HA 0.026 4.346 4.320 0.000 0.000 0.275 110 K C 0.650 177.230 176.600 -0.034 0.000 1.055 110 K CA 0.120 56.318 56.287 -0.149 0.000 0.961 110 K CB 0.045 32.462 32.500 -0.138 0.000 1.220 110 K HN 0.550 nan 8.250 nan 0.000 0.491 111 H N -1.820 117.167 119.070 -0.138 0.000 2.294 111 H HA 0.522 5.078 4.556 0.000 0.000 0.318 111 H C -0.142 175.156 175.328 -0.051 0.000 1.644 111 H CA -0.519 55.480 56.048 -0.081 0.000 1.466 111 H CB 0.000 29.713 29.762 -0.083 0.000 1.735 111 H HN 0.515 nan 8.280 nan 0.000 0.676 112 G N -0.875 107.890 108.800 -0.058 0.000 3.247 112 G HA2 0.418 4.378 3.960 0.000 0.000 0.243 112 G HA3 0.418 4.378 3.960 0.000 0.000 0.243 112 G C 0.032 174.934 174.900 0.003 0.000 3.838 112 G CA -0.075 44.963 45.100 -0.105 0.000 0.438 112 G HN 0.780 nan 8.290 nan 0.000 0.304 113 K N 0.000 120.430 120.400 0.050 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.317 56.287 0.050 0.000 0.838 113 K CB 0.000 32.534 32.500 0.057 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543