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 1bfa_1_A DATA FIRST_RESID 5 DATA SEQUENCE ScVPGWAIPH NPLPScRWYV TSRTcGIGPR LPWPELKRRc cRELADIPAY DATA SEQUENCE cRcTALSILM DGAIPPGPDA QLEGRLEDLP GcPREVQRGF AATLVTEAEc DATA SEQUENCE NLATISGVAE cPWILG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.765 174.600 0.275 0.000 1.055 5 S CA 0.000 58.379 58.200 0.298 0.000 1.107 5 S CB 0.000 63.354 63.200 0.256 0.000 0.593 6 c N 4.136 122.861 118.600 0.207 0.000 3.424 6 c HA 0.642 5.198 4.570 -0.023 0.000 0.577 6 c C 0.760 174.885 174.090 0.058 0.000 1.086 6 c CA -0.211 56.193 56.329 0.124 0.000 1.153 6 c CB -2.210 40.378 42.510 0.130 0.000 1.411 6 c HN 0.582 nan 8.230 nan 0.000 0.636 7 V N -1.630 118.297 119.914 0.021 0.000 3.007 7 V HA 0.693 4.799 4.120 -0.023 0.000 0.311 7 V C -3.123 172.835 176.094 -0.226 0.000 1.120 7 V CA -2.938 59.287 62.300 -0.126 0.000 0.980 7 V CB 1.797 33.477 31.823 -0.239 0.000 1.033 7 V HN 0.058 nan 8.190 nan 0.000 0.429 8 P HA 0.394 nan 4.420 nan 0.000 0.265 8 P C 0.994 177.835 177.300 -0.765 0.000 1.193 8 P CA 2.026 64.840 63.100 -0.477 0.000 0.765 8 P CB 0.934 32.365 31.700 -0.449 0.000 0.823 9 G N 0.899 109.298 108.800 -0.668 0.000 2.420 9 G HA2 -0.247 3.700 3.960 -0.023 0.000 0.221 9 G HA3 -0.247 3.700 3.960 -0.023 0.000 0.221 9 G C 0.640 175.727 174.900 0.312 0.000 1.117 9 G CA -0.177 44.718 45.100 -0.342 0.000 0.657 9 G HN 0.483 nan 8.290 nan 0.000 0.512 10 W N 0.171 121.413 121.300 -0.097 0.000 2.272 10 W HA 0.521 5.164 4.660 -0.028 0.000 0.587 10 W C 2.546 179.044 176.519 -0.035 0.000 1.639 10 W CA 0.112 57.435 57.345 -0.037 0.000 1.012 10 W CB -0.399 29.052 29.460 -0.014 0.000 2.928 10 W HN 0.303 nan 8.180 nan 0.000 0.678 11 A N 0.189 123.178 122.820 0.281 0.000 2.125 11 A HA 0.029 4.336 4.320 -0.023 0.000 0.219 11 A C 0.580 178.184 177.584 0.033 0.000 1.156 11 A CA 0.953 53.059 52.037 0.115 0.000 0.671 11 A CB -0.859 18.199 19.000 0.097 0.000 0.794 11 A HN 0.268 nan 8.150 nan 0.000 0.459 12 I N -0.132 120.453 120.570 0.024 0.000 2.433 12 I HA 0.296 4.452 4.170 -0.023 0.000 0.292 12 I C -2.613 173.463 176.117 -0.068 0.000 1.001 12 I CA -2.609 58.669 61.300 -0.036 0.000 1.119 12 I CB 2.206 40.172 38.000 -0.057 0.000 1.289 12 I HN -0.089 nan 8.210 nan 0.000 0.438 13 P HA 0.042 nan 4.420 nan 0.000 0.271 13 P C -0.915 176.338 177.300 -0.078 0.000 1.233 13 P CA 0.016 63.097 63.100 -0.031 0.000 0.789 13 P CB 0.332 32.035 31.700 0.005 0.000 0.951 14 H N 1.597 120.662 119.070 -0.009 0.000 2.610 14 H HA 0.178 4.721 4.556 -0.021 0.000 0.336 14 H C 0.276 175.588 175.328 -0.027 0.000 1.087 14 H CA 0.389 56.420 56.048 -0.028 0.000 1.405 14 H CB -0.203 29.545 29.762 -0.024 0.000 1.460 14 H HN 0.359 nan 8.280 nan 0.000 0.538 15 N N 2.578 121.334 118.700 0.094 0.000 2.641 15 N HA -0.127 4.599 4.740 -0.023 0.000 0.267 15 N C -2.644 172.863 175.510 -0.004 0.000 1.087 15 N CA 0.119 53.185 53.050 0.026 0.000 0.731 15 N CB -0.683 37.820 38.487 0.026 0.000 0.886 15 N HN 0.523 nan 8.380 nan 0.000 0.547 16 P HA 0.106 nan 4.420 nan 0.000 0.271 16 P C 0.772 178.040 177.300 -0.054 0.000 1.216 16 P CA -0.235 62.842 63.100 -0.038 0.000 0.776 16 P CB 0.616 32.287 31.700 -0.049 0.000 0.881 17 L N 0.216 121.414 121.223 -0.043 0.000 3.677 17 L HA -0.197 4.129 4.340 -0.023 0.000 0.464 17 L C -1.301 175.525 176.870 -0.075 0.000 1.278 17 L CA -0.480 54.333 54.840 -0.045 0.000 0.806 17 L CB -1.955 40.074 42.059 -0.050 0.000 1.610 17 L HN 0.317 nan 8.230 nan 0.000 0.867 18 P HA -0.187 nan 4.420 nan 0.000 0.216 18 P C 1.568 178.784 177.300 -0.140 0.000 1.157 18 P CA 1.922 64.949 63.100 -0.121 0.000 0.880 18 P CB 0.184 31.878 31.700 -0.009 0.000 0.791 19 S N -1.806 113.907 115.700 0.021 0.000 2.447 19 S HA -0.121 4.335 4.470 -0.023 0.000 0.233 19 S C 1.910 176.594 174.600 0.139 0.000 1.006 19 S CA 1.000 59.280 58.200 0.133 0.000 0.957 19 S CB -1.179 62.099 63.200 0.130 0.000 0.773 19 S HN 0.263 nan 8.310 nan 0.000 0.507 20 c N 1.122 119.758 118.600 0.060 0.000 2.467 20 c HA 0.111 4.667 4.570 -0.023 0.000 0.279 20 c C 2.722 176.839 174.090 0.043 0.000 1.347 20 c CA 0.121 56.514 56.329 0.107 0.000 1.748 20 c CB -1.040 41.492 42.510 0.037 0.000 1.977 20 c HN 0.597 nan 8.230 nan 0.000 0.501 21 R N 0.015 120.430 120.500 -0.142 0.000 2.080 21 R HA -0.189 4.137 4.340 -0.023 0.000 0.236 21 R C 2.156 178.377 176.300 -0.133 0.000 1.137 21 R CA 2.158 58.091 56.100 -0.278 0.000 0.943 21 R CB -0.438 29.487 30.300 -0.624 0.000 0.846 21 R HN 0.709 nan 8.270 nan 0.000 0.431 22 W N -0.666 120.695 121.300 0.101 0.000 2.363 22 W HA -0.243 4.404 4.660 -0.021 0.000 0.296 22 W C 2.179 178.807 176.519 0.181 0.000 1.212 22 W CA 0.275 57.681 57.345 0.102 0.000 1.260 22 W CB -0.409 29.091 29.460 0.066 0.000 1.131 22 W HN 0.256 nan 8.180 nan 0.000 0.530 23 Y N 0.675 121.166 120.300 0.318 0.000 2.293 23 Y HA -0.162 4.374 4.550 -0.023 0.000 0.291 23 Y C 2.071 178.206 175.900 0.392 0.000 1.137 23 Y CA 1.040 59.331 58.100 0.317 0.000 1.202 23 Y CB -0.862 37.772 38.460 0.290 0.000 0.990 23 Y HN -0.221 nan 8.280 nan 0.000 0.537 24 V N 0.063 120.117 119.914 0.233 0.000 2.379 24 V HA -0.258 3.849 4.120 -0.023 0.000 0.245 24 V C 2.524 178.718 176.094 0.167 0.000 1.044 24 V CA 2.462 64.898 62.300 0.227 0.000 1.036 24 V CB -1.171 30.747 31.823 0.157 0.000 0.664 24 V HN 0.620 nan 8.190 nan 0.000 0.453 25 T N -3.029 111.643 114.554 0.197 0.000 2.904 25 T HA -0.134 4.202 4.350 -0.023 0.000 0.267 25 T C 1.991 176.806 174.700 0.191 0.000 1.059 25 T CA 1.549 63.765 62.100 0.193 0.000 1.137 25 T CB -0.327 68.707 68.868 0.277 0.000 0.879 25 T HN 0.356 nan 8.240 nan 0.000 0.467 26 S N 1.255 117.100 115.700 0.241 0.000 2.356 26 S HA -0.035 4.421 4.470 -0.023 0.000 0.223 26 S C 2.146 176.955 174.600 0.347 0.000 1.032 26 S CA 1.279 59.610 58.200 0.219 0.000 1.005 26 S CB -0.342 62.932 63.200 0.123 0.000 0.867 26 S HN 0.578 nan 8.310 nan 0.000 0.449 27 R N 0.602 121.275 120.500 0.288 0.000 2.062 27 R HA -0.110 4.216 4.340 -0.023 0.000 0.231 27 R C 2.655 178.895 176.300 -0.100 0.000 1.136 27 R CA 2.007 58.117 56.100 0.017 0.000 0.948 27 R CB -0.642 29.331 30.300 -0.545 0.000 0.845 27 R HN 0.601 nan 8.270 nan 0.000 0.430 28 T N -2.037 112.451 114.554 -0.110 0.000 2.735 28 T HA -0.090 4.246 4.350 -0.023 0.000 0.256 28 T C 2.224 176.927 174.700 0.005 0.000 1.042 28 T CA 1.219 63.281 62.100 -0.065 0.000 1.147 28 T CB -0.708 68.147 68.868 -0.023 0.000 0.865 28 T HN 0.364 nan 8.240 nan 0.000 0.421 29 c N 1.127 119.755 118.600 0.047 0.000 2.468 29 c HA 0.540 5.097 4.570 -0.023 0.000 0.277 29 c C 2.505 176.633 174.090 0.063 0.000 1.400 29 c CA -0.077 56.286 56.329 0.057 0.000 1.770 29 c CB -1.231 41.326 42.510 0.079 0.000 1.905 29 c HN 0.991 nan 8.230 nan 0.000 0.519 30 G N 0.945 109.799 108.800 0.090 0.000 2.176 30 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.253 30 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.253 30 G C -0.030 174.909 174.900 0.065 0.000 0.979 30 G CA 0.439 45.598 45.100 0.098 0.000 0.641 30 G HN 0.770 nan 8.290 nan 0.000 0.530 31 I N -1.403 119.206 120.570 0.065 0.000 2.378 31 I HA 0.941 5.098 4.170 -0.023 0.000 0.291 31 I C 0.439 176.573 176.117 0.028 0.000 0.992 31 I CA -0.321 60.994 61.300 0.025 0.000 1.154 31 I CB 1.773 39.792 38.000 0.031 0.000 1.315 31 I HN 0.716 nan 8.210 nan 0.000 0.448 32 G N 4.803 113.550 108.800 -0.089 0.000 2.554 32 G HA2 0.632 4.579 3.960 -0.023 0.000 0.306 32 G HA3 0.632 4.579 3.960 -0.023 0.000 0.306 32 G C -3.175 171.534 174.900 -0.319 0.000 1.320 32 G CA -0.940 44.063 45.100 -0.162 0.000 0.800 32 G HN 0.618 nan 8.290 nan 0.000 0.481 33 P HA 0.296 nan 4.420 nan 0.000 0.274 33 P C -0.569 176.574 177.300 -0.261 0.000 1.237 33 P CA -0.367 62.521 63.100 -0.355 0.000 0.793 33 P CB 0.945 32.443 31.700 -0.338 0.000 0.977 34 R N 1.203 121.573 120.500 -0.216 0.000 4.164 34 R HA 0.315 4.641 4.340 -0.023 0.000 0.195 34 R C -0.431 175.767 176.300 -0.169 0.000 1.712 34 R CA -0.393 55.597 56.100 -0.183 0.000 1.457 34 R CB -0.550 29.667 30.300 -0.140 0.000 1.387 34 R HN 0.296 nan 8.270 nan 0.000 0.785 35 L N 1.411 122.509 121.223 -0.208 0.000 2.388 35 L HA 0.503 4.830 4.340 -0.023 0.000 0.264 35 L C -2.299 174.429 176.870 -0.238 0.000 0.998 35 L CA -2.760 51.973 54.840 -0.178 0.000 0.817 35 L CB 2.047 44.019 42.059 -0.145 0.000 1.338 35 L HN 0.126 nan 8.230 nan 0.000 0.414 36 P HA 0.056 nan 4.420 nan 0.000 0.268 36 P C 0.123 177.358 177.300 -0.109 0.000 1.205 36 P CA 0.058 63.083 63.100 -0.124 0.000 0.771 36 P CB 0.351 32.033 31.700 -0.031 0.000 0.858 37 W N 3.883 125.177 121.300 -0.010 0.000 2.277 37 W HA -0.215 4.431 4.660 -0.024 0.000 0.327 37 W C -0.642 175.823 176.519 -0.090 0.000 1.284 37 W CA 1.668 59.002 57.345 -0.017 0.000 1.277 37 W CB -2.548 26.926 29.460 0.023 0.000 1.141 37 W HN 0.554 nan 8.180 nan 0.000 0.482 38 P HA -0.209 nan 4.420 nan 0.000 0.218 38 P C 1.242 178.529 177.300 -0.022 0.000 1.149 38 P CA 2.030 65.159 63.100 0.048 0.000 0.817 38 P CB -0.027 31.705 31.700 0.053 0.000 0.785 39 E N -0.257 119.928 120.200 -0.026 0.000 2.072 39 E HA -0.123 4.214 4.350 -0.023 0.000 0.191 39 E C 1.889 178.444 176.600 -0.075 0.000 0.985 39 E CA 1.097 57.469 56.400 -0.046 0.000 0.801 39 E CB -1.216 28.456 29.700 -0.046 0.000 0.750 39 E HN 0.102 nan 8.360 nan 0.000 0.452 40 L N 0.382 121.541 121.223 -0.107 0.000 2.042 40 L HA -0.216 4.111 4.340 -0.023 0.000 0.210 40 L C 2.629 179.334 176.870 -0.274 0.000 1.076 40 L CA 1.810 56.575 54.840 -0.125 0.000 0.749 40 L CB -0.358 41.637 42.059 -0.106 0.000 0.893 40 L HN 0.145 nan 8.230 nan 0.000 0.432 41 K N -0.039 120.078 120.400 -0.472 0.000 2.001 41 K HA -0.232 4.074 4.320 -0.023 0.000 0.208 41 K C 2.326 178.808 176.600 -0.195 0.000 1.048 41 K CA 1.321 57.254 56.287 -0.590 0.000 0.932 41 K CB -0.107 32.121 32.500 -0.452 0.000 0.715 41 K HN 0.047 nan 8.250 nan 0.000 0.437 42 R N 0.634 121.067 120.500 -0.112 0.000 2.112 42 R HA -0.179 4.147 4.340 -0.023 0.000 0.242 42 R C 2.343 178.629 176.300 -0.024 0.000 1.137 42 R CA 2.138 58.211 56.100 -0.046 0.000 0.944 42 R CB -0.128 30.154 30.300 -0.030 0.000 0.857 42 R HN 0.222 nan 8.270 nan 0.000 0.435 43 R N -0.475 120.012 120.500 -0.021 0.000 2.105 43 R HA -0.171 4.155 4.340 -0.023 0.000 0.239 43 R C 2.643 178.959 176.300 0.026 0.000 1.135 43 R CA 1.428 57.533 56.100 0.009 0.000 0.967 43 R CB -0.710 29.605 30.300 0.024 0.000 0.861 43 R HN 0.416 nan 8.270 nan 0.000 0.442 44 c N 0.126 118.745 118.600 0.031 0.000 2.453 44 c HA -0.098 4.459 4.570 -0.023 0.000 0.277 44 c C 2.829 176.946 174.090 0.045 0.000 1.262 44 c CA 0.601 56.972 56.329 0.070 0.000 1.718 44 c CB -0.936 41.673 42.510 0.165 0.000 2.031 44 c HN 0.643 nan 8.230 nan 0.000 0.480 45 c N 0.867 119.486 118.600 0.032 0.000 2.425 45 c HA -0.049 4.508 4.570 -0.023 0.000 0.277 45 c C 2.923 177.020 174.090 0.011 0.000 1.280 45 c CA 1.024 57.366 56.329 0.022 0.000 1.744 45 c CB -1.569 40.952 42.510 0.019 0.000 1.989 45 c HN 0.686 nan 8.230 nan 0.000 0.491 46 R N 1.579 122.085 120.500 0.009 0.000 2.080 46 R HA -0.147 4.179 4.340 -0.023 0.000 0.236 46 R C 1.992 178.295 176.300 0.005 0.000 1.137 46 R CA 1.881 57.985 56.100 0.007 0.000 0.943 46 R CB -0.621 29.683 30.300 0.008 0.000 0.846 46 R HN 0.635 nan 8.270 nan 0.000 0.431 47 E N 0.381 120.586 120.200 0.009 0.000 2.160 47 E HA -0.210 4.126 4.350 -0.023 0.000 0.195 47 E C 1.976 178.572 176.600 -0.007 0.000 0.991 47 E CA 1.034 57.437 56.400 0.004 0.000 0.810 47 E CB -0.169 29.537 29.700 0.009 0.000 0.742 47 E HN 0.131 nan 8.360 nan 0.000 0.466 48 L N 0.827 122.046 121.223 -0.006 0.000 2.072 48 L HA -0.047 4.279 4.340 -0.023 0.000 0.205 48 L C 2.216 179.072 176.870 -0.023 0.000 1.079 48 L CA 1.813 56.643 54.840 -0.017 0.000 0.752 48 L CB -0.613 41.439 42.059 -0.011 0.000 0.906 48 L HN 0.030 nan 8.230 nan 0.000 0.436 49 A N -1.344 121.468 122.820 -0.013 0.000 2.067 49 A HA -0.160 4.146 4.320 -0.023 0.000 0.219 49 A C 1.784 179.355 177.584 -0.020 0.000 1.158 49 A CA 1.474 53.503 52.037 -0.015 0.000 0.661 49 A CB -0.624 18.373 19.000 -0.005 0.000 0.801 49 A HN 0.459 nan 8.150 nan 0.000 0.452 50 D N -0.299 120.090 120.400 -0.018 0.000 2.371 50 D HA 0.071 4.698 4.640 -0.023 0.000 0.221 50 D C 0.400 176.678 176.300 -0.037 0.000 0.986 50 D CA 0.463 54.452 54.000 -0.019 0.000 0.899 50 D CB -0.062 40.733 40.800 -0.008 0.000 0.902 50 D HN 0.446 nan 8.370 nan 0.000 0.530 51 I N 1.248 121.785 120.570 -0.054 0.000 2.396 51 I HA 0.186 4.343 4.170 -0.023 0.000 0.292 51 I C -2.115 173.913 176.117 -0.148 0.000 0.999 51 I CA -2.353 58.891 61.300 -0.093 0.000 1.310 51 I CB 1.488 39.437 38.000 -0.086 0.000 1.404 51 I HN -0.362 nan 8.210 nan 0.000 0.496 52 P HA -0.068 nan 4.420 nan 0.000 0.264 52 P C 0.382 177.448 177.300 -0.391 0.000 1.183 52 P CA 0.218 63.074 63.100 -0.405 0.000 0.763 52 P CB 0.722 31.892 31.700 -0.883 0.000 0.807 53 A N 4.189 126.909 122.820 -0.167 0.000 1.915 53 A HA -0.276 4.030 4.320 -0.023 0.000 0.220 53 A C 1.850 179.431 177.584 -0.003 0.000 1.198 53 A CA 2.411 54.429 52.037 -0.031 0.000 0.647 53 A CB -2.050 16.995 19.000 0.075 0.000 0.825 53 A HN 0.758 nan 8.150 nan 0.000 0.456 54 Y N -1.773 118.548 120.300 0.036 0.000 2.274 54 Y HA -0.130 4.413 4.550 -0.010 0.000 0.290 54 Y C 2.193 178.129 175.900 0.060 0.000 1.145 54 Y CA 0.519 58.645 58.100 0.044 0.000 1.203 54 Y CB -1.504 36.976 38.460 0.033 0.000 0.984 54 Y HN 0.212 nan 8.280 nan 0.000 0.533 55 c N 0.867 119.321 118.600 -0.243 0.000 2.626 55 c HA 0.167 4.723 4.570 -0.023 0.000 0.266 55 c C 2.496 176.561 174.090 -0.040 0.000 1.317 55 c CA -0.264 56.005 56.329 -0.100 0.000 1.716 55 c CB -1.253 41.135 42.510 -0.204 0.000 1.819 55 c HN 0.537 nan 8.230 nan 0.000 0.578 56 R N 0.087 120.559 120.500 -0.047 0.000 2.091 56 R HA -0.167 4.160 4.340 -0.023 0.000 0.238 56 R C 2.025 178.323 176.300 -0.003 0.000 1.136 56 R CA 1.845 57.928 56.100 -0.028 0.000 0.959 56 R CB -0.505 29.777 30.300 -0.031 0.000 0.856 56 R HN 0.527 nan 8.270 nan 0.000 0.437 57 c N -0.403 118.232 118.600 0.059 0.000 2.466 57 c HA -0.037 4.520 4.570 -0.023 0.000 0.278 57 c C 2.660 176.781 174.090 0.053 0.000 1.288 57 c CA 0.917 57.269 56.329 0.039 0.000 1.722 57 c CB -0.770 41.859 42.510 0.198 0.000 2.017 57 c HN 0.545 nan 8.230 nan 0.000 0.488 58 T N 1.630 116.308 114.554 0.205 0.000 2.720 58 T HA -0.164 4.173 4.350 -0.023 0.000 0.268 58 T C 2.151 176.887 174.700 0.060 0.000 1.037 58 T CA 1.754 63.989 62.100 0.224 0.000 1.144 58 T CB -0.493 68.491 68.868 0.194 0.000 0.864 58 T HN 0.645 nan 8.240 nan 0.000 0.444 59 A N 1.481 124.306 122.820 0.009 0.000 1.883 59 A HA -0.036 4.271 4.320 -0.023 0.000 0.217 59 A C 2.366 179.910 177.584 -0.066 0.000 1.186 59 A CA 1.293 53.310 52.037 -0.033 0.000 0.624 59 A CB -0.958 18.016 19.000 -0.044 0.000 0.822 59 A HN 0.464 nan 8.150 nan 0.000 0.444 60 L N -0.776 120.390 121.223 -0.095 0.000 2.012 60 L HA -0.202 4.124 4.340 -0.023 0.000 0.210 60 L C 2.958 179.728 176.870 -0.166 0.000 1.073 60 L CA 1.743 56.497 54.840 -0.144 0.000 0.748 60 L CB -0.656 41.288 42.059 -0.191 0.000 0.891 60 L HN 0.538 nan 8.230 nan 0.000 0.431 61 S N 0.207 115.788 115.700 -0.199 0.000 2.365 61 S HA -0.209 4.247 4.470 -0.023 0.000 0.225 61 S C 1.934 176.480 174.600 -0.089 0.000 1.039 61 S CA 1.458 59.538 58.200 -0.200 0.000 1.033 61 S CB -0.233 62.862 63.200 -0.174 0.000 0.887 61 S HN 0.292 nan 8.310 nan 0.000 0.447 62 I N 0.839 121.379 120.570 -0.050 0.000 2.179 62 I HA -0.159 3.997 4.170 -0.023 0.000 0.242 62 I C 2.391 178.471 176.117 -0.061 0.000 1.088 62 I CA 1.081 62.357 61.300 -0.040 0.000 1.357 62 I CB -0.445 37.534 38.000 -0.034 0.000 1.051 62 I HN 0.336 nan 8.210 nan 0.000 0.409 63 L N 0.411 121.587 121.223 -0.078 0.000 2.079 63 L HA -0.218 4.108 4.340 -0.023 0.000 0.210 63 L C 2.387 179.202 176.870 -0.092 0.000 1.081 63 L CA 1.883 56.669 54.840 -0.090 0.000 0.752 63 L CB -0.312 41.687 42.059 -0.101 0.000 0.896 63 L HN 0.136 nan 8.230 nan 0.000 0.433 64 M N -0.986 118.555 119.600 -0.099 0.000 2.073 64 M HA -0.111 4.355 4.480 -0.023 0.000 0.259 64 M C 1.332 177.591 176.300 -0.068 0.000 1.079 64 M CA 1.848 57.092 55.300 -0.093 0.000 1.131 64 M CB -0.308 32.220 32.600 -0.120 0.000 1.316 64 M HN 0.157 nan 8.290 nan 0.000 0.415 65 D N -0.253 120.111 120.400 -0.062 0.000 2.360 65 D HA 0.241 4.867 4.640 -0.023 0.000 0.210 65 D C 0.821 177.106 176.300 -0.026 0.000 1.047 65 D CA 0.683 54.661 54.000 -0.037 0.000 0.854 65 D CB 0.259 41.044 40.800 -0.025 0.000 0.936 65 D HN 0.448 nan 8.370 nan 0.000 0.514 66 G N 0.817 109.598 108.800 -0.032 0.000 2.814 66 G HA2 0.190 4.136 3.960 -0.023 0.000 0.677 66 G HA3 0.190 4.136 3.960 -0.023 0.000 0.677 66 G C -0.636 174.255 174.900 -0.014 0.000 1.429 66 G CA -0.484 44.600 45.100 -0.026 0.000 0.868 66 G HN 0.605 nan 8.290 nan 0.000 0.553 67 A N -0.249 122.562 122.820 -0.015 0.000 2.594 67 A HA 0.768 5.074 4.320 -0.023 0.000 0.295 67 A C -0.799 176.776 177.584 -0.015 0.000 1.071 67 A CA -0.544 51.485 52.037 -0.013 0.000 0.685 67 A CB 1.693 20.681 19.000 -0.021 0.000 1.285 67 A HN 1.416 nan 8.150 nan 0.000 0.405 68 I N 3.303 123.863 120.570 -0.016 0.000 2.448 68 I HA 0.336 4.492 4.170 -0.023 0.000 0.281 68 I C -2.241 173.859 176.117 -0.029 0.000 1.027 68 I CA -1.735 59.555 61.300 -0.017 0.000 1.111 68 I CB 1.379 39.372 38.000 -0.012 0.000 1.236 68 I HN 0.503 nan 8.210 nan 0.000 0.452 69 P HA 0.408 nan 4.420 nan 0.000 0.280 69 P C -2.745 174.528 177.300 -0.045 0.000 1.244 69 P CA -1.357 61.705 63.100 -0.064 0.000 0.784 69 P CB 0.249 31.906 31.700 -0.071 0.000 0.913 70 P HA 0.429 nan 4.420 nan 0.000 0.269 70 P C 0.126 177.412 177.300 -0.023 0.000 1.215 70 P CA 0.491 63.574 63.100 -0.027 0.000 0.780 70 P CB 0.375 32.063 31.700 -0.020 0.000 0.898 71 G N 1.593 110.386 108.800 -0.011 0.000 2.350 71 G HA2 0.124 4.070 3.960 -0.023 0.000 0.304 71 G HA3 0.124 4.070 3.960 -0.023 0.000 0.304 71 G C -2.491 172.406 174.900 -0.005 0.000 1.421 71 G CA -0.798 44.298 45.100 -0.005 0.000 0.934 71 G HN 0.201 nan 8.290 nan 0.000 0.632 72 P HA 0.002 nan 4.420 nan 0.000 0.216 72 P C 0.956 178.252 177.300 -0.007 0.000 1.153 72 P CA 1.606 64.705 63.100 -0.002 0.000 0.858 72 P CB 0.283 31.983 31.700 0.001 0.000 0.789 73 D N -1.434 118.959 120.400 -0.012 0.000 2.394 73 D HA 0.163 4.789 4.640 -0.023 0.000 0.237 73 D C 0.486 176.775 176.300 -0.018 0.000 1.028 73 D CA 0.986 54.976 54.000 -0.017 0.000 0.937 73 D CB -0.309 40.475 40.800 -0.026 0.000 1.072 73 D HN -0.043 nan 8.370 nan 0.000 0.457 74 A N 2.146 124.953 122.820 -0.022 0.000 1.848 74 A HA -0.195 4.111 4.320 -0.023 0.000 0.241 74 A C 0.235 177.809 177.584 -0.017 0.000 1.341 74 A CA 0.963 52.989 52.037 -0.018 0.000 0.706 74 A CB -2.012 16.979 19.000 -0.015 0.000 1.189 74 A HN 0.423 nan 8.150 nan 0.000 0.259 75 Q N 2.611 122.399 119.800 -0.020 0.000 2.205 75 Q HA 0.777 5.103 4.340 -0.023 0.000 0.249 75 Q C 0.276 176.271 176.000 -0.008 0.000 0.948 75 Q CA -1.080 54.713 55.803 -0.016 0.000 0.895 75 Q CB 1.285 30.009 28.738 -0.024 0.000 1.249 75 Q HN 1.119 nan 8.270 nan 0.000 0.458 76 L N 2.457 123.675 121.223 -0.008 0.000 2.477 76 L HA 0.227 4.553 4.340 -0.023 0.000 0.272 76 L C -0.657 176.210 176.870 -0.005 0.000 1.157 76 L CA 0.560 55.396 54.840 -0.007 0.000 0.889 76 L CB 0.615 42.668 42.059 -0.009 0.000 1.158 76 L HN 0.921 nan 8.230 nan 0.000 0.473 77 E N 3.225 123.424 120.200 -0.002 0.000 2.231 77 E HA 0.556 4.892 4.350 -0.023 0.000 0.277 77 E C 0.581 177.169 176.600 -0.020 0.000 0.999 77 E CA 0.616 57.017 56.400 0.002 0.000 0.827 77 E CB 1.335 31.043 29.700 0.013 0.000 1.101 77 E HN 0.902 nan 8.360 nan 0.000 0.393 78 G N 3.534 112.314 108.800 -0.033 0.000 2.581 78 G HA2 -0.383 3.563 3.960 -0.023 0.000 0.291 78 G HA3 -0.383 3.563 3.960 -0.023 0.000 0.291 78 G C -0.544 174.323 174.900 -0.055 0.000 1.277 78 G CA 0.493 45.560 45.100 -0.056 0.000 0.959 78 G HN 0.970 nan 8.290 nan 0.000 0.554 79 R N -2.435 118.028 120.500 -0.062 0.000 1.002 79 R HA -0.089 4.237 4.340 -0.023 0.000 0.430 79 R C -0.930 175.333 176.300 -0.062 0.000 1.355 79 R CA 0.431 56.499 56.100 -0.054 0.000 1.047 79 R CB -1.320 28.958 30.300 -0.037 0.000 3.187 79 R HN 0.998 nan 8.270 nan 0.000 0.514 80 L N 4.591 125.780 121.223 -0.056 0.000 2.260 80 L HA 0.423 4.749 4.340 -0.023 0.000 0.289 80 L C 0.600 177.453 176.870 -0.028 0.000 1.057 80 L CA -0.591 54.219 54.840 -0.050 0.000 0.811 80 L CB 1.342 43.375 42.059 -0.043 0.000 1.184 80 L HN 0.511 nan 8.230 nan 0.000 0.429 81 E N 1.627 121.814 120.200 -0.021 0.000 2.254 81 E HA 0.274 4.611 4.350 -0.023 0.000 0.258 81 E C -1.009 175.594 176.600 0.006 0.000 1.033 81 E CA -0.802 55.594 56.400 -0.006 0.000 0.893 81 E CB 1.224 30.922 29.700 -0.004 0.000 1.204 81 E HN 0.448 nan 8.360 nan 0.000 0.425 82 D N 0.471 120.876 120.400 0.010 0.000 2.424 82 D HA 0.206 4.832 4.640 -0.023 0.000 0.244 82 D C -0.335 175.980 176.300 0.025 0.000 1.134 82 D CA 0.353 54.362 54.000 0.016 0.000 0.881 82 D CB 0.583 41.391 40.800 0.012 0.000 1.191 82 D HN 0.037 nan 8.370 nan 0.000 0.445 83 L N 3.245 124.487 121.223 0.031 0.000 2.319 83 L HA 0.444 4.770 4.340 -0.023 0.000 0.267 83 L C -2.201 174.687 176.870 0.031 0.000 1.011 83 L CA -2.405 52.459 54.840 0.040 0.000 0.818 83 L CB 1.750 43.844 42.059 0.058 0.000 1.316 83 L HN 0.160 nan 8.230 nan 0.000 0.432 84 P HA 0.003 nan 4.420 nan 0.000 0.255 84 P C 0.483 177.796 177.300 0.021 0.000 1.173 84 P CA 0.768 63.882 63.100 0.022 0.000 0.780 84 P CB 0.204 31.917 31.700 0.021 0.000 0.758 85 G N 2.638 111.448 108.800 0.017 0.000 2.221 85 G HA2 -0.259 3.687 3.960 -0.023 0.000 0.265 85 G HA3 -0.259 3.687 3.960 -0.023 0.000 0.265 85 G C 0.109 175.019 174.900 0.017 0.000 1.041 85 G CA -0.076 45.033 45.100 0.014 0.000 0.807 85 G HN 0.752 nan 8.290 nan 0.000 0.502 86 c N 1.594 120.205 118.600 0.020 0.000 3.354 86 c HA 0.532 5.089 4.570 -0.023 0.000 0.314 86 c C -2.049 172.053 174.090 0.020 0.000 1.019 86 c CA -1.374 54.968 56.329 0.022 0.000 1.293 86 c CB 0.728 43.257 42.510 0.033 0.000 1.747 86 c HN 0.405 nan 8.230 nan 0.000 0.580 87 P HA 0.100 nan 4.420 nan 0.000 0.269 87 P C 0.704 178.011 177.300 0.012 0.000 1.215 87 P CA 0.162 63.269 63.100 0.012 0.000 0.780 87 P CB 0.615 32.320 31.700 0.008 0.000 0.898 88 R N 2.270 122.775 120.500 0.008 0.000 2.200 88 R HA -0.160 4.167 4.340 -0.023 0.000 0.234 88 R C 1.439 177.739 176.300 0.001 0.000 1.127 88 R CA 1.498 57.600 56.100 0.003 0.000 0.989 88 R CB -0.128 30.171 30.300 -0.002 0.000 0.869 88 R HN 0.409 nan 8.270 nan 0.000 0.459 89 E N 0.378 120.579 120.200 0.002 0.000 2.152 89 E HA -0.093 4.243 4.350 -0.023 0.000 0.192 89 E C 2.131 178.735 176.600 0.007 0.000 0.983 89 E CA 0.971 57.371 56.400 0.000 0.000 0.818 89 E CB -0.419 29.281 29.700 0.000 0.000 0.758 89 E HN 0.274 nan 8.360 nan 0.000 0.467 90 V N 1.946 121.867 119.914 0.012 0.000 2.307 90 V HA -0.258 3.848 4.120 -0.023 0.000 0.245 90 V C 2.545 178.663 176.094 0.040 0.000 1.045 90 V CA 1.971 64.282 62.300 0.019 0.000 1.024 90 V CB -0.789 31.041 31.823 0.012 0.000 0.651 90 V HN 0.181 nan 8.190 nan 0.000 0.449 91 Q N -0.169 119.654 119.800 0.039 0.000 2.096 91 Q HA -0.242 4.084 4.340 -0.023 0.000 0.204 91 Q C 2.476 178.507 176.000 0.051 0.000 0.982 91 Q CA 1.823 57.664 55.803 0.062 0.000 0.850 91 Q CB -0.303 28.459 28.738 0.039 0.000 0.901 91 Q HN 0.513 nan 8.270 nan 0.000 0.422 92 R N 0.264 120.769 120.500 0.008 0.000 2.083 92 R HA -0.147 4.179 4.340 -0.023 0.000 0.237 92 R C 2.364 178.644 176.300 -0.032 0.000 1.137 92 R CA 1.509 57.591 56.100 -0.029 0.000 0.951 92 R CB -0.582 29.698 30.300 -0.034 0.000 0.851 92 R HN 0.373 nan 8.270 nan 0.000 0.434 93 G N 0.135 108.936 108.800 0.002 0.000 2.469 93 G HA2 -0.327 3.619 3.960 -0.023 0.000 0.219 93 G HA3 -0.327 3.619 3.960 -0.023 0.000 0.219 93 G C 1.210 176.129 174.900 0.032 0.000 1.150 93 G CA 0.866 45.971 45.100 0.009 0.000 0.763 93 G HN 0.424 nan 8.290 nan 0.000 0.561 94 F N 2.224 122.128 119.950 -0.077 0.000 2.234 94 F HA 0.345 4.859 4.527 -0.021 0.000 0.296 94 F C 2.675 178.411 175.800 -0.107 0.000 1.089 94 F CA 0.763 58.706 58.000 -0.096 0.000 1.343 94 F CB -0.363 38.567 39.000 -0.115 0.000 1.040 94 F HN 0.212 nan 8.300 nan 0.000 0.498 95 A N 0.732 123.374 122.820 -0.297 0.000 1.940 95 A HA -0.069 4.238 4.320 -0.023 0.000 0.219 95 A C 2.408 179.779 177.584 -0.354 0.000 1.176 95 A CA 1.658 53.466 52.037 -0.382 0.000 0.631 95 A CB -1.553 17.337 19.000 -0.184 0.000 0.814 95 A HN 0.485 nan 8.150 nan 0.000 0.446 96 A N -0.289 122.373 122.820 -0.263 0.000 2.024 96 A HA -0.088 4.219 4.320 -0.023 0.000 0.220 96 A C 2.240 179.684 177.584 -0.234 0.000 1.164 96 A CA 2.229 54.127 52.037 -0.231 0.000 0.643 96 A CB -1.156 17.738 19.000 -0.176 0.000 0.806 96 A HN 0.836 nan 8.150 nan 0.000 0.451 97 T N -3.237 111.144 114.554 -0.288 0.000 3.129 97 T HA 0.141 4.477 4.350 -0.023 0.000 0.251 97 T C 1.420 175.974 174.700 -0.242 0.000 1.117 97 T CA 0.466 62.425 62.100 -0.233 0.000 1.034 97 T CB -0.276 68.481 68.868 -0.186 0.000 0.968 97 T HN 0.040 nan 8.240 nan 0.000 0.526 98 L N 2.487 123.525 121.223 -0.308 0.000 2.043 98 L HA -0.064 4.262 4.340 -0.023 0.000 0.212 98 L C 2.916 179.730 176.870 -0.093 0.000 1.075 98 L CA 1.625 56.341 54.840 -0.207 0.000 0.752 98 L CB -1.191 40.750 42.059 -0.196 0.000 0.891 98 L HN 0.506 nan 8.230 nan 0.000 0.432 99 V N -4.782 115.078 119.914 -0.089 0.000 2.871 99 V HA -0.038 4.068 4.120 -0.023 0.000 0.256 99 V C 1.264 177.340 176.094 -0.030 0.000 1.082 99 V CA 0.373 62.644 62.300 -0.048 0.000 1.105 99 V CB -1.404 30.392 31.823 -0.044 0.000 0.713 99 V HN 0.345 nan 8.190 nan 0.000 0.473 100 T N 2.915 117.445 114.554 -0.040 0.000 2.939 100 T HA -0.027 4.309 4.350 -0.023 0.000 0.312 100 T C 1.317 176.017 174.700 0.000 0.000 1.064 100 T CA 1.057 63.145 62.100 -0.020 0.000 1.136 100 T CB 0.612 69.464 68.868 -0.025 0.000 1.035 100 T HN 0.884 nan 8.240 nan 0.000 0.538 101 E N 2.021 122.225 120.200 0.006 0.000 2.267 101 E HA -0.166 4.170 4.350 -0.023 0.000 0.197 101 E C 2.159 178.773 176.600 0.023 0.000 0.998 101 E CA 1.092 57.500 56.400 0.014 0.000 0.830 101 E CB -0.216 29.492 29.700 0.013 0.000 0.751 101 E HN 0.674 nan 8.360 nan 0.000 0.491 102 A N 1.091 123.926 122.820 0.025 0.000 1.898 102 A HA -0.143 4.163 4.320 -0.023 0.000 0.216 102 A C 1.883 179.505 177.584 0.064 0.000 1.181 102 A CA 1.294 53.355 52.037 0.040 0.000 0.620 102 A CB -0.081 18.942 19.000 0.039 0.000 0.819 102 A HN 0.154 nan 8.150 nan 0.000 0.442 103 E N -1.029 119.207 120.200 0.059 0.000 3.286 103 E HA 0.073 4.409 4.350 -0.023 0.000 0.370 103 E C 1.929 178.574 176.600 0.075 0.000 0.516 103 E CA 0.700 57.158 56.400 0.096 0.000 1.885 103 E CB -0.851 28.887 29.700 0.065 0.000 2.150 103 E HN 0.392 nan 8.360 nan 0.000 0.509 104 c N 0.974 119.605 118.600 0.051 0.000 2.514 104 c HA 0.097 4.653 4.570 -0.023 0.000 0.271 104 c C 0.952 175.054 174.090 0.020 0.000 1.399 104 c CA -0.131 56.220 56.329 0.036 0.000 1.765 104 c CB -1.411 41.115 42.510 0.027 0.000 1.893 104 c HN 0.634 nan 8.230 nan 0.000 0.531 105 N N 0.659 119.368 118.700 0.014 0.000 2.642 105 N HA -0.185 4.542 4.740 -0.023 0.000 0.269 105 N C -1.061 174.454 175.510 0.008 0.000 1.073 105 N CA -0.024 53.032 53.050 0.011 0.000 0.748 105 N CB -0.751 37.745 38.487 0.015 0.000 0.894 105 N HN 0.547 nan 8.380 nan 0.000 0.548 106 L N 1.071 122.296 121.223 0.004 0.000 2.354 106 L HA 0.736 5.063 4.340 -0.023 0.000 0.269 106 L C 0.508 177.382 176.870 0.007 0.000 1.005 106 L CA -0.853 53.990 54.840 0.004 0.000 0.819 106 L CB 1.811 43.869 42.059 -0.002 0.000 1.311 106 L HN 0.239 nan 8.230 nan 0.000 0.423 107 A N 1.182 124.011 122.820 0.014 0.000 2.401 107 A HA 0.590 4.896 4.320 -0.023 0.000 0.259 107 A C 0.306 177.908 177.584 0.031 0.000 1.103 107 A CA -0.136 51.916 52.037 0.024 0.000 0.789 107 A CB 0.398 19.416 19.000 0.029 0.000 1.035 107 A HN 0.772 nan 8.150 nan 0.000 0.491 108 T N -0.183 114.398 114.554 0.043 0.000 2.893 108 T HA 0.373 4.710 4.350 -0.023 0.000 0.281 108 T C 1.393 176.147 174.700 0.090 0.000 1.027 108 T CA 0.094 62.232 62.100 0.063 0.000 0.953 108 T CB 0.161 69.073 68.868 0.073 0.000 1.434 108 T HN 0.663 nan 8.240 nan 0.000 0.597 109 I N 1.007 121.650 120.570 0.121 0.000 2.530 109 I HA -0.160 3.997 4.170 -0.023 0.000 0.257 109 I C 2.193 178.362 176.117 0.087 0.000 1.179 109 I CA 1.857 63.236 61.300 0.132 0.000 1.440 109 I CB -0.270 37.820 38.000 0.149 0.000 1.087 109 I HN 0.788 nan 8.210 nan 0.000 0.440 110 S N -0.130 115.616 115.700 0.078 0.000 2.527 110 S HA 0.157 4.614 4.470 -0.023 0.000 0.222 110 S C 1.711 176.339 174.600 0.047 0.000 0.985 110 S CA 0.499 58.733 58.200 0.057 0.000 0.921 110 S CB 0.188 63.423 63.200 0.059 0.000 0.772 110 S HN 0.745 nan 8.310 nan 0.000 0.529 111 G N 0.116 108.946 108.800 0.050 0.000 2.225 111 G HA2 -0.248 3.699 3.960 -0.023 0.000 0.254 111 G HA3 -0.248 3.699 3.960 -0.023 0.000 0.254 111 G C 0.076 174.996 174.900 0.033 0.000 0.988 111 G CA 0.135 45.260 45.100 0.040 0.000 0.625 111 G HN 0.778 nan 8.290 nan 0.000 0.527 112 V N 0.776 120.711 119.914 0.034 0.000 2.630 112 V HA 0.781 4.887 4.120 -0.023 0.000 0.305 112 V C 0.955 177.064 176.094 0.026 0.000 1.046 112 V CA -0.243 62.073 62.300 0.027 0.000 0.934 112 V CB 1.801 33.640 31.823 0.026 0.000 1.003 112 V HN 1.136 nan 8.190 nan 0.000 0.451 113 A N 3.818 126.648 122.820 0.018 0.000 3.048 113 A HA 0.472 4.778 4.320 -0.023 0.000 0.264 113 A C 0.411 177.998 177.584 0.004 0.000 1.796 113 A CA 0.027 52.070 52.037 0.010 0.000 1.445 113 A CB -0.884 18.120 19.000 0.007 0.000 1.074 113 A HN 0.952 nan 8.150 nan 0.000 0.621 114 E N -1.337 118.869 120.200 0.010 0.000 2.390 114 E HA 0.487 4.823 4.350 -0.023 0.000 0.280 114 E C -1.573 175.035 176.600 0.012 0.000 0.992 114 E CA -0.955 55.446 56.400 0.001 0.000 0.790 114 E CB 0.986 30.691 29.700 0.008 0.000 1.248 114 E HN 0.109 nan 8.360 nan 0.000 0.447 115 c N 3.659 122.246 118.600 -0.023 0.000 2.816 115 c HA 0.343 4.899 4.570 -0.023 0.000 0.255 115 c C -1.057 172.998 174.090 -0.058 0.000 1.141 115 c CA -0.930 55.376 56.329 -0.038 0.000 1.554 115 c CB 0.229 42.639 42.510 -0.167 0.000 1.778 115 c HN 0.683 nan 8.230 nan 0.000 0.429 116 P HA -0.128 nan 4.420 nan 0.000 0.221 116 P C 1.337 178.705 177.300 0.114 0.000 1.145 116 P CA 1.605 64.750 63.100 0.075 0.000 0.795 116 P CB 0.036 31.803 31.700 0.112 0.000 0.775 117 W N -0.714 120.581 121.300 -0.009 0.000 2.996 117 W HA 0.124 4.777 4.660 -0.011 0.000 0.270 117 W C 1.361 177.872 176.519 -0.013 0.000 1.280 117 W CA -0.250 57.090 57.345 -0.009 0.000 1.549 117 W CB -1.258 28.199 29.460 -0.006 0.000 1.079 117 W HN -0.262 nan 8.180 nan 0.000 0.629 118 I N 2.474 122.519 120.570 -0.876 0.000 2.087 118 I HA -0.236 3.921 4.170 -0.023 0.000 0.240 118 I C 1.191 177.059 176.117 -0.415 0.000 1.054 118 I CA 1.081 61.850 61.300 -0.885 0.000 1.311 118 I CB -1.696 35.898 38.000 -0.678 0.000 1.024 118 I HN -0.056 nan 8.210 nan 0.000 0.402 119 L N 0.909 121.985 121.223 -0.245 0.000 2.369 119 L HA 0.480 4.806 4.340 -0.023 0.000 0.279 119 L C 0.442 177.270 176.870 -0.071 0.000 1.108 119 L CA 0.841 55.597 54.840 -0.139 0.000 0.852 119 L CB -0.027 41.970 42.059 -0.103 0.000 1.169 119 L HN 0.550 nan 8.230 nan 0.000 0.452 120 G N 0.000 108.771 108.800 -0.048 0.000 5.446 120 G HA2 0.000 3.946 3.960 -0.023 0.000 0.244 120 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 120 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925