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 2ed6_1_A DATA FIRST_RESID 32 DATA SEQUENCE TVTKTIETHT DNIETNMDEN LRIPVTAEVG SGYFKMTDVS FDSDTLGKIK DATA SEQUENCE IRNGKSDAQM KEEDADLVIT PVEGRALEVT VGQNLTFEGT FKVWNNTSRK DATA SEQUENCE INITGMQMVP KINPSKAFVG SSNTSSFTPV SIDEDEVGTF VCGTTFGAPI DATA SEQUENCE AATAGGNLFD MYVHVTYSGT 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.672 174.700 -0.047 0.000 1.109 32 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 32 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 33 V N 2.360 122.246 119.914 -0.047 0.000 2.407 33 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 33 V C 2.680 178.732 176.094 -0.071 0.000 1.055 33 V CA 2.437 64.699 62.300 -0.063 0.000 1.049 33 V CB -0.749 31.046 31.823 -0.047 0.000 0.662 33 V HN 1.004 nan 8.190 nan 0.000 0.455 34 T N -0.123 114.401 114.554 -0.050 0.000 2.684 34 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 34 T C 1.884 176.552 174.700 -0.053 0.000 1.036 34 T CA 1.644 63.717 62.100 -0.045 0.000 1.148 34 T CB -0.234 68.615 68.868 -0.031 0.000 0.863 34 T HN 0.489 nan 8.240 nan 0.000 0.436 35 K N 0.303 120.672 120.400 -0.052 0.000 2.296 35 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 35 K C 2.470 179.024 176.600 -0.078 0.000 1.048 35 K CA 0.935 57.192 56.287 -0.050 0.000 0.966 35 K CB -0.122 32.356 32.500 -0.036 0.000 0.754 35 K HN 0.247 nan 8.250 nan 0.000 0.466 36 T N 1.792 116.274 114.554 -0.119 0.000 2.812 36 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 36 T C 1.872 176.374 174.700 -0.330 0.000 1.042 36 T CA 0.808 62.776 62.100 -0.220 0.000 1.140 36 T CB -0.044 68.674 68.868 -0.250 0.000 0.870 36 T HN 0.123 nan 8.240 nan 0.000 0.445 37 I N 0.996 121.434 120.570 -0.221 0.000 2.315 37 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 37 I C 2.535 178.621 176.117 -0.052 0.000 1.117 37 I CA 1.305 62.518 61.300 -0.145 0.000 1.404 37 I CB -0.363 37.592 38.000 -0.075 0.000 1.071 37 I HN 0.337 nan 8.210 nan 0.000 0.419 38 E N 0.287 120.457 120.200 -0.049 0.000 2.106 38 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 38 E C 2.122 178.724 176.600 0.004 0.000 0.984 38 E CA 1.692 58.081 56.400 -0.019 0.000 0.806 38 E CB -0.112 29.574 29.700 -0.022 0.000 0.750 38 E HN 0.447 nan 8.360 nan 0.000 0.458 39 T N 0.262 114.814 114.554 -0.003 0.000 2.737 39 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 39 T C 1.542 176.325 174.700 0.138 0.000 1.038 39 T CA 1.270 63.397 62.100 0.046 0.000 1.144 39 T CB -0.269 68.621 68.868 0.036 0.000 0.866 39 T HN 0.189 nan 8.240 nan 0.000 0.434 40 H N 1.144 120.206 119.070 -0.013 0.000 2.352 40 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 40 H C 2.619 177.935 175.328 -0.020 0.000 1.097 40 H CA 1.470 57.510 56.048 -0.014 0.000 1.311 40 H CB -1.005 28.750 29.762 -0.013 0.000 1.377 40 H HN 0.267 nan 8.280 nan 0.000 0.504 41 T N 0.850 115.470 114.554 0.110 0.000 2.684 41 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 41 T C 1.530 176.233 174.700 0.005 0.000 1.036 41 T CA 1.656 63.776 62.100 0.034 0.000 1.148 41 T CB -0.233 68.641 68.868 0.009 0.000 0.863 41 T HN 0.410 nan 8.240 nan 0.000 0.436 42 D N 1.051 121.459 120.400 0.014 0.000 2.117 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 42 D C 2.151 178.451 176.300 -0.000 0.000 0.982 42 D CA 0.845 54.844 54.000 -0.002 0.000 0.828 42 D CB -0.414 40.391 40.800 0.008 0.000 0.967 42 D HN 0.269 nan 8.370 nan 0.000 0.464 43 N N 0.789 119.500 118.700 0.018 0.000 2.188 43 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 43 N C 2.122 177.622 175.510 -0.018 0.000 1.018 43 N CA 0.324 53.377 53.050 0.004 0.000 0.858 43 N CB -0.205 38.285 38.487 0.006 0.000 0.989 43 N HN 0.289 nan 8.380 nan 0.000 0.426 44 I N 1.210 121.764 120.570 -0.027 0.000 2.226 44 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 44 I C 2.449 178.542 176.117 -0.040 0.000 1.100 44 I CA 1.014 62.291 61.300 -0.039 0.000 1.374 44 I CB -0.159 37.819 38.000 -0.038 0.000 1.057 44 I HN 0.214 nan 8.210 nan 0.000 0.413 45 E N 0.784 120.950 120.200 -0.057 0.000 2.051 45 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 45 E C 2.130 178.703 176.600 -0.046 0.000 0.991 45 E CA 2.169 58.505 56.400 -0.107 0.000 0.799 45 E CB 0.009 29.622 29.700 -0.146 0.000 0.748 45 E HN 0.553 nan 8.360 nan 0.000 0.449 46 T N -0.900 113.652 114.554 -0.005 0.000 2.881 46 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 46 T C 1.436 176.168 174.700 0.054 0.000 1.068 46 T CA 1.118 63.243 62.100 0.043 0.000 1.131 46 T CB -0.246 68.641 68.868 0.033 0.000 0.871 46 T HN 0.025 nan 8.240 nan 0.000 0.479 47 N N 0.728 119.445 118.700 0.028 0.000 2.461 47 N HA 0.233 4.973 4.740 -0.000 0.000 0.188 47 N C 0.057 175.593 175.510 0.045 0.000 1.134 47 N CA 0.118 53.186 53.050 0.030 0.000 0.878 47 N CB -0.368 38.122 38.487 0.004 0.000 0.972 47 N HN 0.570 nan 8.380 nan 0.000 0.456 48 M N 1.142 120.784 119.600 0.070 0.000 2.292 48 M HA 0.067 4.547 4.480 -0.000 0.000 0.342 48 M C -0.548 175.809 176.300 0.094 0.000 1.538 48 M CA 0.564 55.924 55.300 0.100 0.000 1.163 48 M CB 0.359 33.055 32.600 0.161 0.000 1.823 48 M HN -0.179 nan 8.290 nan 0.000 0.462 49 D N 2.565 122.990 120.400 0.041 0.000 2.433 49 D HA 0.585 5.225 4.640 -0.000 0.000 0.236 49 D C -0.952 175.325 176.300 -0.038 0.000 1.026 49 D CA -0.285 53.707 54.000 -0.013 0.000 0.884 49 D CB 2.203 43.046 40.800 0.072 0.000 1.384 49 D HN 0.428 nan 8.370 nan 0.000 0.477 50 E N 0.795 120.911 120.200 -0.140 0.000 2.451 50 E HA 0.214 4.564 4.350 -0.000 0.000 0.295 50 E C -1.795 174.763 176.600 -0.069 0.000 0.966 50 E CA -0.595 55.763 56.400 -0.070 0.000 0.808 50 E CB 0.829 30.498 29.700 -0.051 0.000 1.242 50 E HN 0.080 nan 8.360 nan 0.000 0.412 51 N N 4.387 123.115 118.700 0.048 0.000 2.589 51 N HA 0.248 4.988 4.740 -0.000 0.000 0.232 51 N C -0.980 174.593 175.510 0.104 0.000 1.015 51 N CA -0.518 52.601 53.050 0.116 0.000 0.931 51 N CB 0.662 39.243 38.487 0.156 0.000 1.150 51 N HN 0.382 nan 8.380 nan 0.000 0.512 52 L N 1.861 123.105 121.223 0.035 0.000 2.410 52 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 52 L C 0.982 177.788 176.870 -0.108 0.000 1.144 52 L CA 0.260 55.088 54.840 -0.020 0.000 0.863 52 L CB 0.186 42.235 42.059 -0.016 0.000 1.140 52 L HN 0.255 nan 8.230 nan 0.000 0.463 53 R N 5.396 125.750 120.500 -0.242 0.000 2.207 53 R HA 0.511 4.851 4.340 -0.000 0.000 0.334 53 R C -1.122 174.916 176.300 -0.437 0.000 1.013 53 R CA -0.378 55.412 56.100 -0.516 0.000 0.858 53 R CB 0.364 30.364 30.300 -0.500 0.000 1.094 53 R HN 0.615 nan 8.270 nan 0.000 0.457 54 I N 7.698 128.031 120.570 -0.395 0.000 2.390 54 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 54 I C -2.017 173.966 176.117 -0.222 0.000 1.016 54 I CA -2.513 58.634 61.300 -0.255 0.000 1.151 54 I CB 2.016 39.895 38.000 -0.200 0.000 1.293 54 I HN 0.439 nan 8.210 nan 0.000 0.458 55 P HA 0.159 nan 4.420 nan 0.000 0.271 55 P C -0.676 176.598 177.300 -0.042 0.000 1.216 55 P CA 0.062 63.097 63.100 -0.109 0.000 0.771 55 P CB 1.748 33.395 31.700 -0.088 0.000 0.864 56 V N 3.129 123.048 119.914 0.008 0.000 3.078 56 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 56 V C 0.035 176.243 176.094 0.191 0.000 1.138 56 V CA -0.473 61.879 62.300 0.087 0.000 1.007 56 V CB 2.593 34.439 31.823 0.038 0.000 1.045 56 V HN 0.481 nan 8.190 nan 0.000 0.432 57 T N 2.395 117.092 114.554 0.239 0.000 2.809 57 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 57 T C -0.082 174.792 174.700 0.289 0.000 0.992 57 T CA -0.188 62.052 62.100 0.233 0.000 0.957 57 T CB 1.419 70.366 68.868 0.131 0.000 0.942 57 T HN 0.968 nan 8.240 nan 0.000 0.439 58 A N 3.250 126.214 122.820 0.239 0.000 2.457 58 A HA 0.294 4.614 4.320 -0.000 0.000 0.298 58 A C 0.476 177.992 177.584 -0.114 0.000 1.288 58 A CA -0.349 51.558 52.037 -0.217 0.000 0.956 58 A CB -0.278 18.208 19.000 -0.856 0.000 1.135 58 A HN 0.853 nan 8.150 nan 0.000 0.535 59 E N 3.388 123.659 120.200 0.118 0.000 2.104 59 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 59 E C -0.410 176.357 176.600 0.279 0.000 1.127 59 E CA -0.413 56.093 56.400 0.177 0.000 0.897 59 E CB 0.393 30.207 29.700 0.190 0.000 1.043 59 E HN 0.465 nan 8.360 nan 0.000 0.410 60 V N 4.838 124.873 119.914 0.201 0.000 2.625 60 V HA -0.016 4.104 4.120 -0.000 0.000 0.305 60 V C 1.507 177.704 176.094 0.171 0.000 1.055 60 V CA 1.781 64.215 62.300 0.223 0.000 1.209 60 V CB 0.400 32.298 31.823 0.125 0.000 0.877 60 V HN 1.094 nan 8.190 nan 0.000 0.489 61 G N 4.002 112.887 108.800 0.142 0.000 2.159 61 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 61 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 61 G C 0.828 175.752 174.900 0.040 0.000 0.977 61 G CA 0.940 46.073 45.100 0.055 0.000 0.652 61 G HN 1.325 nan 8.290 nan 0.000 0.531 62 S N -1.425 114.324 115.700 0.080 0.000 2.524 62 S HA 0.455 4.925 4.470 -0.000 0.000 0.222 62 S C 2.165 176.724 174.600 -0.069 0.000 1.040 62 S CA 1.418 59.675 58.200 0.096 0.000 0.915 62 S CB 0.558 63.899 63.200 0.234 0.000 0.831 62 S HN 2.268 nan 8.310 nan 0.000 0.492 63 G N 0.392 109.031 108.800 -0.269 0.000 2.153 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 63 G C -0.197 174.374 174.900 -0.549 0.000 0.994 63 G CA 0.634 45.341 45.100 -0.654 0.000 0.698 63 G HN 0.623 nan 8.290 nan 0.000 0.521 64 Y N -1.471 118.894 120.300 0.108 0.000 2.512 64 Y HA 0.646 5.196 4.550 -0.000 0.000 0.348 64 Y C 0.212 176.226 175.900 0.190 0.000 0.990 64 Y CA -1.300 56.883 58.100 0.139 0.000 1.033 64 Y CB 1.486 40.022 38.460 0.127 0.000 1.259 64 Y HN 0.029 nan 8.280 nan 0.000 0.461 65 F N 3.707 123.926 119.950 0.449 0.000 2.411 65 F HA 0.351 4.878 4.527 -0.000 0.000 0.355 65 F C 0.095 176.032 175.800 0.227 0.000 1.117 65 F CA -0.756 57.405 58.000 0.267 0.000 1.139 65 F CB 0.688 39.818 39.000 0.217 0.000 1.120 65 F HN 0.159 nan 8.300 nan 0.000 0.493 66 K N 6.104 126.717 120.400 0.356 0.000 2.156 66 K HA 0.510 4.830 4.320 -0.000 0.000 0.271 66 K C -0.374 176.326 176.600 0.167 0.000 0.995 66 K CA -0.469 55.950 56.287 0.220 0.000 0.890 66 K CB 1.906 34.504 32.500 0.163 0.000 1.073 66 K HN 0.702 nan 8.250 nan 0.000 0.454 67 M N -0.619 119.051 119.600 0.116 0.000 2.535 67 M HA 0.451 4.931 4.480 -0.000 0.000 0.314 67 M C -0.428 175.900 176.300 0.047 0.000 1.153 67 M CA -0.710 54.630 55.300 0.067 0.000 0.924 67 M CB 1.772 34.394 32.600 0.036 0.000 1.710 67 M HN 0.122 nan 8.290 nan 0.000 0.451 68 T N 0.833 115.408 114.554 0.034 0.000 2.875 68 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 68 T C -0.681 174.036 174.700 0.027 0.000 0.995 68 T CA -0.341 61.776 62.100 0.029 0.000 1.060 68 T CB 0.829 69.712 68.868 0.025 0.000 0.967 68 T HN 0.601 nan 8.240 nan 0.000 0.476 69 D N 1.955 122.370 120.400 0.024 0.000 2.531 69 D HA 0.324 4.964 4.640 -0.000 0.000 0.239 69 D C -0.326 175.994 176.300 0.032 0.000 1.144 69 D CA 0.721 54.734 54.000 0.022 0.000 0.869 69 D CB 0.351 41.161 40.800 0.015 0.000 1.160 69 D HN 0.151 nan 8.370 nan 0.000 0.484 70 V N 0.976 120.915 119.914 0.043 0.000 3.216 70 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 70 V C -0.581 175.546 176.094 0.056 0.000 1.286 70 V CA -0.946 61.401 62.300 0.079 0.000 1.048 70 V CB 2.370 34.282 31.823 0.147 0.000 1.081 70 V HN 0.438 nan 8.190 nan 0.000 0.442 71 S N 1.847 117.591 115.700 0.073 0.000 2.614 71 S HA 0.907 5.377 4.470 -0.000 0.000 0.288 71 S C -1.261 173.387 174.600 0.080 0.000 1.137 71 S CA -0.452 57.733 58.200 -0.026 0.000 0.992 71 S CB 0.864 64.048 63.200 -0.026 0.000 1.026 71 S HN 1.002 nan 8.310 nan 0.000 0.486 72 F N 1.028 120.962 119.950 -0.026 0.000 2.685 72 F HA 0.722 5.249 4.527 -0.000 0.000 0.315 72 F C -1.170 174.615 175.800 -0.025 0.000 1.126 72 F CA -1.069 56.915 58.000 -0.027 0.000 0.950 72 F CB 0.903 39.882 39.000 -0.035 0.000 1.360 72 F HN 0.268 nan 8.300 nan 0.000 0.469 73 D N 1.291 121.843 120.400 0.253 0.000 2.391 73 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 73 D C -1.261 175.160 176.300 0.201 0.000 1.069 73 D CA -0.195 53.886 54.000 0.135 0.000 0.831 73 D CB 2.197 43.037 40.800 0.066 0.000 1.204 73 D HN 0.619 nan 8.370 nan 0.000 0.503 74 S N 1.494 117.286 115.700 0.154 0.000 2.451 74 S HA 0.144 4.614 4.470 -0.000 0.000 0.301 74 S C 0.689 175.328 174.600 0.065 0.000 1.116 74 S CA -0.620 57.659 58.200 0.131 0.000 1.093 74 S CB 1.244 64.532 63.200 0.147 0.000 1.017 74 S HN 0.159 nan 8.310 nan 0.000 0.482 75 D N 3.417 123.847 120.400 0.048 0.000 2.221 75 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 75 D C 1.466 177.780 176.300 0.024 0.000 0.982 75 D CA 1.458 55.474 54.000 0.028 0.000 0.857 75 D CB 0.010 40.822 40.800 0.020 0.000 0.934 75 D HN 0.615 nan 8.370 nan 0.000 0.475 76 T N -0.113 114.462 114.554 0.036 0.000 2.925 76 T HA 0.143 4.493 4.350 -0.000 0.000 0.245 76 T C 2.034 176.770 174.700 0.060 0.000 1.025 76 T CA 0.156 62.280 62.100 0.041 0.000 1.149 76 T CB 0.180 69.075 68.868 0.046 0.000 0.866 76 T HN 0.052 nan 8.240 nan 0.000 0.437 77 L N 0.408 121.670 121.223 0.066 0.000 2.446 77 L HA 0.320 4.660 4.340 -0.000 0.000 0.219 77 L C 1.632 178.515 176.870 0.022 0.000 1.116 77 L CA 0.184 55.067 54.840 0.072 0.000 0.844 77 L CB -0.689 41.393 42.059 0.039 0.000 0.970 77 L HN 0.521 nan 8.230 nan 0.000 0.457 78 G N 0.702 109.508 108.800 0.010 0.000 2.484 78 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 78 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 78 G C -0.432 174.436 174.900 -0.055 0.000 1.250 78 G CA -0.612 44.475 45.100 -0.021 0.000 0.926 78 G HN 0.146 nan 8.290 nan 0.000 0.581 79 K N 0.479 120.827 120.400 -0.087 0.000 2.349 79 K HA 0.534 4.854 4.320 -0.000 0.000 0.288 79 K C -0.078 176.380 176.600 -0.237 0.000 1.058 79 K CA 0.159 56.362 56.287 -0.140 0.000 0.953 79 K CB 0.695 33.136 32.500 -0.097 0.000 0.997 79 K HN 0.393 nan 8.250 nan 0.000 0.477 80 I N 3.197 123.493 120.570 -0.456 0.000 2.465 80 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 80 I C -0.416 175.312 176.117 -0.650 0.000 1.014 80 I CA -0.842 60.089 61.300 -0.615 0.000 1.093 80 I CB 1.780 39.209 38.000 -0.952 0.000 1.267 80 I HN 0.358 nan 8.210 nan 0.000 0.431 81 K N 6.651 126.840 120.400 -0.351 0.000 2.471 81 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 81 K C -1.142 175.384 176.600 -0.125 0.000 0.938 81 K CA -0.590 55.569 56.287 -0.213 0.000 0.796 81 K CB 2.784 35.224 32.500 -0.100 0.000 1.161 81 K HN 0.479 nan 8.250 nan 0.000 0.425 82 I N 3.680 124.202 120.570 -0.080 0.000 2.315 82 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 82 I C -0.087 176.023 176.117 -0.010 0.000 1.006 82 I CA -0.584 60.694 61.300 -0.037 0.000 1.265 82 I CB 0.645 38.640 38.000 -0.009 0.000 1.387 82 I HN 0.290 nan 8.210 nan 0.000 0.475 83 R N 5.500 126.001 120.500 0.002 0.000 2.468 83 R HA 0.342 4.682 4.340 -0.000 0.000 0.302 83 R C -0.791 175.519 176.300 0.016 0.000 1.041 83 R CA -0.782 55.323 56.100 0.009 0.000 0.899 83 R CB 1.240 31.545 30.300 0.009 0.000 1.167 83 R HN 0.566 nan 8.270 nan 0.000 0.483 84 N N 0.266 118.975 118.700 0.015 0.000 2.479 84 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 84 N C 1.084 176.598 175.510 0.008 0.000 1.232 84 N CA 1.273 54.332 53.050 0.015 0.000 0.920 84 N CB 0.940 39.436 38.487 0.014 0.000 1.105 84 N HN 0.787 nan 8.380 nan 0.000 0.444 85 G N 0.626 109.429 108.800 0.005 0.000 2.203 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 85 G C -0.148 174.749 174.900 -0.005 0.000 1.012 85 G CA 0.414 45.512 45.100 -0.002 0.000 0.749 85 G HN 0.432 nan 8.290 nan 0.000 0.512 86 K N 0.976 121.376 120.400 -0.001 0.000 2.172 86 K HA 0.554 4.874 4.320 -0.000 0.000 0.276 86 K C 0.884 177.475 176.600 -0.015 0.000 1.013 86 K CA 0.130 56.409 56.287 -0.013 0.000 0.913 86 K CB 1.596 34.088 32.500 -0.015 0.000 1.055 86 K HN 0.519 nan 8.250 nan 0.000 0.461 87 S N 0.708 116.390 115.700 -0.031 0.000 2.645 87 S HA 0.128 4.598 4.470 -0.000 0.000 0.266 87 S C 0.579 175.146 174.600 -0.055 0.000 1.258 87 S CA -0.428 57.752 58.200 -0.033 0.000 0.990 87 S CB 0.792 63.969 63.200 -0.037 0.000 0.967 87 S HN 0.422 nan 8.310 nan 0.000 0.556 88 D N 1.447 121.816 120.400 -0.052 0.000 2.116 88 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 88 D C 2.206 178.401 176.300 -0.175 0.000 0.998 88 D CA 2.045 55.995 54.000 -0.084 0.000 0.836 88 D CB -0.875 39.895 40.800 -0.051 0.000 0.951 88 D HN 0.706 nan 8.370 nan 0.000 0.449 89 A N 0.551 123.285 122.820 -0.143 0.000 1.902 89 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 89 A C 2.100 179.559 177.584 -0.209 0.000 1.181 89 A CA 1.644 53.576 52.037 -0.175 0.000 0.623 89 A CB -0.656 18.278 19.000 -0.110 0.000 0.818 89 A HN 0.260 nan 8.150 nan 0.000 0.443 90 Q N -0.997 118.711 119.800 -0.152 0.000 2.124 90 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 90 Q C 2.181 178.072 176.000 -0.183 0.000 0.977 90 Q CA 1.553 57.275 55.803 -0.136 0.000 0.850 90 Q CB -0.308 28.381 28.738 -0.082 0.000 0.901 90 Q HN 0.724 nan 8.270 nan 0.000 0.429 91 M N 0.566 120.040 119.600 -0.210 0.000 2.108 91 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 91 M C 2.173 178.158 176.300 -0.526 0.000 1.066 91 M CA 1.423 56.592 55.300 -0.219 0.000 1.107 91 M CB -0.258 32.258 32.600 -0.140 0.000 1.356 91 M HN 0.001 nan 8.290 nan 0.000 0.406 92 K N 0.572 120.404 120.400 -0.947 0.000 2.515 92 K HA -0.129 4.191 4.320 -0.000 0.000 0.196 92 K C 1.149 177.331 176.600 -0.696 0.000 1.038 92 K CA 0.943 56.288 56.287 -1.569 0.000 0.967 92 K CB 0.129 31.924 32.500 -1.175 0.000 0.780 92 K HN 0.418 nan 8.250 nan 0.000 0.483 93 E N 0.140 120.126 120.200 -0.356 0.000 2.442 93 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 93 E C -0.174 176.395 176.600 -0.051 0.000 1.030 93 E CA -0.017 56.292 56.400 -0.151 0.000 0.869 93 E CB 0.343 29.976 29.700 -0.112 0.000 0.857 93 E HN 0.176 nan 8.360 nan 0.000 0.505 94 E N 1.564 121.748 120.200 -0.027 0.000 2.383 94 E HA -0.015 4.335 4.350 -0.000 0.000 0.264 94 E C -0.866 175.833 176.600 0.165 0.000 1.050 94 E CA 0.021 56.465 56.400 0.073 0.000 0.896 94 E CB 0.772 30.532 29.700 0.100 0.000 0.982 94 E HN -0.131 nan 8.360 nan 0.000 0.424 95 D N 2.084 122.544 120.400 0.100 0.000 2.468 95 D HA 0.508 5.148 4.640 -0.000 0.000 0.218 95 D C -1.407 174.929 176.300 0.060 0.000 1.155 95 D CA -0.055 53.999 54.000 0.090 0.000 0.924 95 D CB -0.096 40.731 40.800 0.045 0.000 1.029 95 D HN 0.454 nan 8.370 nan 0.000 0.515 96 A N 2.943 125.808 122.820 0.075 0.000 2.586 96 A HA 0.311 4.631 4.320 -0.000 0.000 0.290 96 A C 0.214 177.741 177.584 -0.094 0.000 1.086 96 A CA -0.703 51.325 52.037 -0.015 0.000 0.665 96 A CB 1.000 19.986 19.000 -0.024 0.000 1.279 96 A HN 0.326 nan 8.150 nan 0.000 0.423 97 D N -0.382 119.935 120.400 -0.138 0.000 2.183 97 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 97 D C 0.056 176.196 176.300 -0.266 0.000 0.962 97 D CA 1.436 55.320 54.000 -0.194 0.000 0.849 97 D CB 0.237 40.963 40.800 -0.123 0.000 0.978 97 D HN 0.386 nan 8.370 nan 0.000 0.488 98 L N 0.818 121.923 121.223 -0.195 0.000 2.431 98 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 98 L C -0.968 175.860 176.870 -0.071 0.000 0.978 98 L CA -0.750 53.992 54.840 -0.164 0.000 0.822 98 L CB 3.230 45.202 42.059 -0.145 0.000 1.310 98 L HN -0.357 nan 8.230 nan 0.000 0.409 99 V N 3.982 123.932 119.914 0.061 0.000 2.495 99 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 99 V C -0.192 175.961 176.094 0.097 0.000 1.031 99 V CA -0.345 62.025 62.300 0.116 0.000 0.871 99 V CB 2.310 34.304 31.823 0.286 0.000 0.988 99 V HN 0.500 nan 8.190 nan 0.000 0.432 100 I N 3.628 124.212 120.570 0.022 0.000 2.406 100 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 100 I C -0.246 175.897 176.117 0.043 0.000 0.999 100 I CA -0.093 61.215 61.300 0.013 0.000 1.124 100 I CB 2.113 40.008 38.000 -0.175 0.000 1.289 100 I HN 0.532 nan 8.210 nan 0.000 0.441 101 T N 7.128 121.760 114.554 0.129 0.000 2.890 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 101 T C -2.608 172.202 174.700 0.182 0.000 0.993 101 T CA -1.246 60.923 62.100 0.116 0.000 0.979 101 T CB 1.800 70.724 68.868 0.093 0.000 0.967 101 T HN 0.317 nan 8.240 nan 0.000 0.441 102 P HA 0.268 nan 4.420 nan 0.000 0.271 102 P C -0.898 176.468 177.300 0.109 0.000 1.218 102 P CA -0.317 62.899 63.100 0.193 0.000 0.780 102 P CB 0.833 32.615 31.700 0.137 0.000 0.901 103 V N 3.425 123.403 119.914 0.107 0.000 2.444 103 V HA 0.157 4.277 4.120 -0.000 0.000 0.294 103 V C 0.580 176.649 176.094 -0.041 0.000 1.022 103 V CA -0.408 61.914 62.300 0.037 0.000 0.850 103 V CB 1.586 33.451 31.823 0.070 0.000 0.992 103 V HN 0.449 nan 8.190 nan 0.000 0.426 104 E N 4.085 124.183 120.200 -0.169 0.000 2.122 104 E HA 0.240 4.590 4.350 -0.000 0.000 0.288 104 E C 0.993 177.589 176.600 -0.007 0.000 1.260 104 E CA -0.003 56.170 56.400 -0.378 0.000 1.344 104 E CB 1.065 30.462 29.700 -0.504 0.000 1.337 104 E HN 0.861 nan 8.360 nan 0.000 0.484 105 G N 1.250 110.120 108.800 0.116 0.000 3.453 105 G HA2 0.002 3.962 3.960 -0.000 0.000 0.263 105 G HA3 0.002 3.962 3.960 -0.000 0.000 0.263 105 G C 0.845 175.831 174.900 0.143 0.000 1.060 105 G CA -0.719 44.447 45.100 0.111 0.000 0.793 105 G HN 0.325 nan 8.290 nan 0.000 0.532 106 R N -0.362 120.290 120.500 0.253 0.000 3.251 106 R HA -0.251 4.089 4.340 -0.000 0.000 0.249 106 R C 1.409 177.738 176.300 0.048 0.000 0.949 106 R CA 0.754 56.928 56.100 0.122 0.000 0.645 106 R CB -1.661 28.681 30.300 0.069 0.000 1.065 106 R HN 0.389 nan 8.270 nan 0.000 0.452 107 A N -0.326 122.530 122.820 0.060 0.000 2.206 107 A HA 0.185 4.505 4.320 -0.000 0.000 0.211 107 A C 0.303 177.874 177.584 -0.022 0.000 1.158 107 A CA 0.529 52.574 52.037 0.014 0.000 0.761 107 A CB 0.282 19.289 19.000 0.012 0.000 0.801 107 A HN 0.187 nan 8.150 nan 0.000 0.473 108 L N -0.234 120.966 121.223 -0.038 0.000 2.356 108 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 108 L C -0.003 176.805 176.870 -0.103 0.000 0.996 108 L CA -0.629 54.166 54.840 -0.075 0.000 0.822 108 L CB 1.780 43.788 42.059 -0.085 0.000 1.256 108 L HN 0.359 nan 8.230 nan 0.000 0.413 109 E N 3.396 123.541 120.200 -0.092 0.000 2.324 109 E HA 0.485 4.835 4.350 -0.000 0.000 0.271 109 E C -1.525 174.998 176.600 -0.128 0.000 1.028 109 E CA -0.090 56.252 56.400 -0.096 0.000 0.890 109 E CB 0.774 30.430 29.700 -0.073 0.000 1.004 109 E HN 0.433 nan 8.360 nan 0.000 0.431 110 V N 3.334 123.157 119.914 -0.151 0.000 3.048 110 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 110 V C -0.496 175.498 176.094 -0.167 0.000 1.214 110 V CA -0.958 61.229 62.300 -0.187 0.000 0.984 110 V CB 2.526 34.175 31.823 -0.289 0.000 1.054 110 V HN 0.700 nan 8.190 nan 0.000 0.430 111 T N 2.276 116.736 114.554 -0.156 0.000 3.016 111 T HA 0.203 4.553 4.350 -0.000 0.000 0.335 111 T C 1.230 175.835 174.700 -0.158 0.000 1.176 111 T CA -0.060 61.965 62.100 -0.125 0.000 0.987 111 T CB 1.000 69.815 68.868 -0.090 0.000 1.073 111 T HN 0.447 nan 8.240 nan 0.000 0.547 112 V N 3.388 123.200 119.914 -0.170 0.000 2.311 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 112 V C 2.582 178.591 176.094 -0.141 0.000 1.077 112 V CA 2.636 64.822 62.300 -0.189 0.000 1.067 112 V CB -0.758 30.987 31.823 -0.130 0.000 0.659 112 V HN 0.937 nan 8.190 nan 0.000 0.451 113 G N -1.978 106.770 108.800 -0.087 0.000 2.559 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 113 G C 1.376 176.249 174.900 -0.044 0.000 1.126 113 G CA 0.466 45.536 45.100 -0.050 0.000 0.778 113 G HN 0.602 nan 8.290 nan 0.000 0.543 114 Q N -0.213 119.545 119.800 -0.070 0.000 2.245 114 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 114 Q C 0.520 176.505 176.000 -0.025 0.000 0.955 114 Q CA 0.131 55.908 55.803 -0.044 0.000 0.870 114 Q CB 0.107 28.812 28.738 -0.054 0.000 0.945 114 Q HN 0.350 nan 8.270 nan 0.000 0.461 115 N N -0.012 118.632 118.700 -0.094 0.000 2.727 115 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 115 N C 0.176 175.778 175.510 0.153 0.000 1.048 115 N CA 0.667 53.707 53.050 -0.017 0.000 0.714 115 N CB -1.127 37.472 38.487 0.187 0.000 0.959 115 N HN 0.325 nan 8.380 nan 0.000 0.544 116 L N -1.357 119.875 121.223 0.015 0.000 2.467 116 L HA 0.105 4.445 4.340 -0.000 0.000 0.213 116 L C 0.583 177.573 176.870 0.200 0.000 1.053 116 L CA 0.873 55.818 54.840 0.176 0.000 0.847 116 L CB 0.335 42.440 42.059 0.077 0.000 1.075 116 L HN -0.025 nan 8.230 nan 0.000 0.479 117 T N 0.428 114.909 114.554 -0.121 0.000 2.792 117 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 117 T C -1.026 173.385 174.700 -0.482 0.000 0.990 117 T CA -0.178 61.830 62.100 -0.153 0.000 0.960 117 T CB 1.352 70.117 68.868 -0.171 0.000 0.939 117 T HN -0.232 nan 8.240 nan 0.000 0.439 118 F N 1.439 121.236 119.950 -0.256 0.000 2.540 118 F HA 0.470 4.997 4.527 -0.000 0.000 0.317 118 F C 0.471 176.047 175.800 -0.374 0.000 1.104 118 F CA -1.138 56.535 58.000 -0.545 0.000 0.913 118 F CB 1.798 40.056 39.000 -1.238 0.000 1.170 118 F HN 0.462 nan 8.300 nan 0.000 0.450 119 E N 0.932 121.072 120.200 -0.099 0.000 2.197 119 E HA 0.531 4.881 4.350 -0.000 0.000 0.281 119 E C 0.260 177.150 176.600 0.483 0.000 0.995 119 E CA -0.323 56.169 56.400 0.153 0.000 0.808 119 E CB 1.377 31.091 29.700 0.024 0.000 1.093 119 E HN 0.873 nan 8.360 nan 0.000 0.394 120 G N 3.110 112.235 108.800 0.541 0.000 3.651 120 G HA2 0.027 3.987 3.960 -0.000 0.000 0.279 120 G HA3 0.027 3.987 3.960 -0.000 0.000 0.279 120 G C 0.104 175.277 174.900 0.455 0.000 1.024 120 G CA -0.219 45.230 45.100 0.582 0.000 0.813 120 G HN 0.516 nan 8.290 nan 0.000 0.518 121 T N 1.962 116.695 114.554 0.297 0.000 2.891 121 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 121 T C -0.385 174.462 174.700 0.246 0.000 1.025 121 T CA 0.816 62.997 62.100 0.136 0.000 1.149 121 T CB -0.060 68.866 68.868 0.098 0.000 1.007 121 T HN 0.444 nan 8.240 nan 0.000 0.528 122 F N 0.029 120.095 119.950 0.194 0.000 2.645 122 F HA 0.751 5.278 4.527 -0.000 0.000 0.310 122 F C -0.764 175.134 175.800 0.162 0.000 1.102 122 F CA -1.700 56.395 58.000 0.159 0.000 0.952 122 F CB 1.547 40.639 39.000 0.154 0.000 1.326 122 F HN 0.477 nan 8.300 nan 0.000 0.456 123 K N 1.283 121.908 120.400 0.374 0.000 2.281 123 K HA 0.871 5.191 4.320 -0.000 0.000 0.242 123 K C -1.664 175.144 176.600 0.347 0.000 0.971 123 K CA -1.099 55.346 56.287 0.264 0.000 0.834 123 K CB 2.635 35.233 32.500 0.164 0.000 1.181 123 K HN 1.004 nan 8.250 nan 0.000 0.435 124 V N 0.693 120.770 119.914 0.272 0.000 2.760 124 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 124 V C -2.051 174.186 176.094 0.238 0.000 1.077 124 V CA -0.658 61.788 62.300 0.243 0.000 0.910 124 V CB 1.433 33.384 31.823 0.214 0.000 1.008 124 V HN 0.927 nan 8.190 nan 0.000 0.424 125 W N 5.988 127.311 121.300 0.039 0.000 2.335 125 W HA 0.476 5.136 4.660 -0.000 0.000 0.307 125 W C 0.139 176.666 176.519 0.013 0.000 1.117 125 W CA -0.782 56.577 57.345 0.023 0.000 1.228 125 W CB 0.854 30.322 29.460 0.014 0.000 1.240 125 W HN 0.848 nan 8.180 nan 0.000 0.468 126 N N 5.171 123.688 118.700 -0.306 0.000 2.602 126 N HA -0.006 4.734 4.740 -0.000 0.000 0.238 126 N C 0.081 175.145 175.510 -0.744 0.000 1.084 126 N CA -0.038 52.771 53.050 -0.402 0.000 0.952 126 N CB -0.099 38.293 38.487 -0.159 0.000 1.244 126 N HN 0.690 nan 8.380 nan 0.000 0.512 127 N N 2.823 120.885 118.700 -1.064 0.000 2.466 127 N HA 0.043 4.783 4.740 -0.000 0.000 0.251 127 N C -0.869 174.373 175.510 -0.448 0.000 1.164 127 N CA -0.024 52.391 53.050 -1.059 0.000 0.888 127 N CB 0.386 37.967 38.487 -1.509 0.000 1.177 127 N HN 0.380 nan 8.380 nan 0.000 0.498 128 T N -0.893 113.496 114.554 -0.275 0.000 2.932 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.289 128 T C 1.145 175.802 174.700 -0.072 0.000 1.039 128 T CA -0.665 61.364 62.100 -0.118 0.000 1.024 128 T CB 1.727 70.608 68.868 0.021 0.000 1.090 128 T HN 0.210 nan 8.240 nan 0.000 0.496 129 S N 0.786 116.443 115.700 -0.072 0.000 2.720 129 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 129 S C 0.593 175.170 174.600 -0.039 0.000 0.958 129 S CA -0.083 58.083 58.200 -0.058 0.000 0.943 129 S CB -0.163 62.992 63.200 -0.074 0.000 0.779 129 S HN 0.609 nan 8.310 nan 0.000 0.526 130 R N 0.738 121.244 120.500 0.011 0.000 2.643 130 R HA 0.340 4.680 4.340 -0.000 0.000 0.269 130 R C -1.346 175.075 176.300 0.202 0.000 1.037 130 R CA -0.758 55.387 56.100 0.074 0.000 0.894 130 R CB 1.144 31.437 30.300 -0.012 0.000 1.238 130 R HN 0.173 nan 8.270 nan 0.000 0.459 131 K N 3.778 124.258 120.400 0.135 0.000 2.511 131 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 131 K C -0.638 176.012 176.600 0.084 0.000 1.008 131 K CA 0.326 56.667 56.287 0.089 0.000 1.050 131 K CB 0.377 32.914 32.500 0.061 0.000 0.889 131 K HN 0.491 nan 8.250 nan 0.000 0.484 132 I N 3.776 124.306 120.570 -0.066 0.000 2.648 132 I HA 0.257 4.427 4.170 -0.000 0.000 0.304 132 I C -0.909 175.083 176.117 -0.209 0.000 1.009 132 I CA -0.911 60.195 61.300 -0.323 0.000 1.114 132 I CB 1.506 39.212 38.000 -0.491 0.000 1.293 132 I HN 0.715 nan 8.210 nan 0.000 0.449 133 N N 7.697 126.247 118.700 -0.251 0.000 2.296 133 N HA 0.464 5.204 4.740 -0.000 0.000 0.294 133 N C -1.265 174.129 175.510 -0.194 0.000 1.033 133 N CA -0.378 52.584 53.050 -0.146 0.000 0.839 133 N CB 2.486 40.929 38.487 -0.074 0.000 1.395 133 N HN 0.402 nan 8.380 nan 0.000 0.479 134 I N 1.452 121.919 120.570 -0.171 0.000 2.330 134 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 134 I C 0.918 176.921 176.117 -0.190 0.000 1.025 134 I CA -0.298 60.797 61.300 -0.341 0.000 1.197 134 I CB 1.049 38.709 38.000 -0.566 0.000 1.358 134 I HN 0.574 nan 8.210 nan 0.000 0.467 135 T N 0.588 115.074 114.554 -0.112 0.000 3.200 135 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 135 T C 0.287 174.978 174.700 -0.015 0.000 1.009 135 T CA -0.449 61.707 62.100 0.093 0.000 0.907 135 T CB 0.454 69.419 68.868 0.162 0.000 1.120 135 T HN 0.699 nan 8.240 nan 0.000 0.534 136 G N 0.916 109.499 108.800 -0.362 0.000 2.579 136 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 136 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 136 G C -2.066 172.484 174.900 -0.583 0.000 1.484 136 G CA -0.733 43.931 45.100 -0.726 0.000 0.813 136 G HN 0.311 nan 8.290 nan 0.000 0.515 137 M N 0.979 120.243 119.600 -0.560 0.000 2.414 137 M HA 0.561 5.041 4.480 -0.000 0.000 0.287 137 M C -2.175 174.183 176.300 0.097 0.000 1.181 137 M CA -0.511 54.748 55.300 -0.069 0.000 0.933 137 M CB 2.099 34.776 32.600 0.128 0.000 1.732 137 M HN 0.794 nan 8.290 nan 0.000 0.486 138 Q N 4.248 124.127 119.800 0.132 0.000 2.331 138 Q HA 0.549 4.889 4.340 -0.000 0.000 0.272 138 Q C -1.871 174.221 176.000 0.154 0.000 1.062 138 Q CA -0.664 55.225 55.803 0.144 0.000 0.806 138 Q CB 2.422 31.232 28.738 0.119 0.000 1.312 138 Q HN 0.783 nan 8.270 nan 0.000 0.431 139 M N 4.089 123.753 119.600 0.107 0.000 2.047 139 M HA 0.328 4.808 4.480 -0.000 0.000 0.342 139 M C -1.266 175.180 176.300 0.243 0.000 1.058 139 M CA -0.514 54.830 55.300 0.074 0.000 0.991 139 M CB 1.299 33.835 32.600 -0.106 0.000 1.474 139 M HN 0.441 nan 8.290 nan 0.000 0.419 140 V N 7.234 127.339 119.914 0.318 0.000 2.370 140 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 140 V C -2.146 174.181 176.094 0.387 0.000 1.029 140 V CA -1.743 60.751 62.300 0.323 0.000 0.870 140 V CB 1.263 33.261 31.823 0.290 0.000 0.984 140 V HN 0.603 nan 8.190 nan 0.000 0.451 141 P HA 0.108 nan 4.420 nan 0.000 0.267 141 P C -0.413 176.849 177.300 -0.062 0.000 1.205 141 P CA -0.175 62.978 63.100 0.089 0.000 0.765 141 P CB 0.455 32.310 31.700 0.259 0.000 0.828 142 K N 4.309 124.584 120.400 -0.208 0.000 2.322 142 K HA 0.225 4.545 4.320 -0.000 0.000 0.283 142 K C -0.129 176.435 176.600 -0.060 0.000 1.042 142 K CA -0.447 55.769 56.287 -0.120 0.000 0.958 142 K CB 0.130 32.546 32.500 -0.141 0.000 0.984 142 K HN 0.409 nan 8.250 nan 0.000 0.473 143 I N 5.064 125.615 120.570 -0.030 0.000 2.517 143 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 143 I C 0.603 176.727 176.117 0.011 0.000 1.106 143 I CA -0.473 60.850 61.300 0.037 0.000 1.402 143 I CB 0.270 38.279 38.000 0.014 0.000 1.399 143 I HN 0.751 nan 8.210 nan 0.000 0.535 144 N N 7.867 126.579 118.700 0.021 0.000 2.379 144 N HA 0.264 5.004 4.740 -0.000 0.000 0.260 144 N C -2.157 173.354 175.510 0.001 0.000 1.254 144 N CA -1.885 51.161 53.050 -0.007 0.000 0.958 144 N CB -0.214 38.262 38.487 -0.019 0.000 1.208 144 N HN 0.159 nan 8.380 nan 0.000 0.532 145 P HA -0.033 nan 4.420 nan 0.000 0.219 145 P C 0.329 177.629 177.300 0.001 0.000 1.146 145 P CA 1.288 64.386 63.100 -0.004 0.000 0.808 145 P CB 0.106 31.800 31.700 -0.009 0.000 0.779 146 S N -0.928 114.773 115.700 0.001 0.000 2.631 146 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 146 S C 0.476 175.083 174.600 0.013 0.000 0.958 146 S CA 0.007 58.208 58.200 0.002 0.000 0.920 146 S CB -0.718 62.478 63.200 -0.006 0.000 0.776 146 S HN 0.202 nan 8.310 nan 0.000 0.517 147 K N -0.276 120.140 120.400 0.026 0.000 3.192 147 K HA -0.185 4.135 4.320 -0.000 0.000 0.278 147 K C -0.109 176.542 176.600 0.084 0.000 1.164 147 K CA 0.544 56.862 56.287 0.053 0.000 0.816 147 K CB -2.096 30.429 32.500 0.041 0.000 1.256 147 K HN 0.442 nan 8.250 nan 0.000 0.497 148 A N 0.699 123.563 122.820 0.073 0.000 2.386 148 A HA 0.918 5.238 4.320 -0.000 0.000 0.308 148 A C -0.556 177.112 177.584 0.141 0.000 1.128 148 A CA -0.739 51.326 52.037 0.047 0.000 0.789 148 A CB 0.946 19.922 19.000 -0.040 0.000 1.325 148 A HN 0.439 nan 8.150 nan 0.000 0.437 149 F N -1.248 118.680 119.950 -0.035 0.000 2.654 149 F HA 0.619 5.146 4.527 -0.000 0.000 0.308 149 F C -0.949 174.831 175.800 -0.032 0.000 1.108 149 F CA -1.278 56.691 58.000 -0.052 0.000 0.957 149 F CB 0.928 39.909 39.000 -0.033 0.000 1.309 149 F HN 0.288 nan 8.300 nan 0.000 0.446 150 V N 2.473 122.436 119.914 0.082 0.000 2.425 150 V HA 0.316 4.436 4.120 -0.000 0.000 0.276 150 V C 0.930 177.116 176.094 0.155 0.000 1.017 150 V CA 1.031 63.351 62.300 0.034 0.000 1.062 150 V CB 0.357 32.198 31.823 0.030 0.000 0.997 150 V HN 1.099 nan 8.190 nan 0.000 0.476 151 G N 3.365 112.149 108.800 -0.027 0.000 3.605 151 G HA2 0.214 4.174 3.960 -0.000 0.000 0.277 151 G HA3 0.214 4.174 3.960 -0.000 0.000 0.277 151 G C 0.606 175.577 174.900 0.119 0.000 1.093 151 G CA 0.379 45.513 45.100 0.058 0.000 0.821 151 G HN 0.741 nan 8.290 nan 0.000 0.532 152 S N 0.181 115.974 115.700 0.156 0.000 2.641 152 S HA 0.483 4.953 4.470 -0.000 0.000 0.261 152 S C 0.880 175.608 174.600 0.215 0.000 1.257 152 S CA 0.108 58.406 58.200 0.163 0.000 0.983 152 S CB 0.871 64.177 63.200 0.176 0.000 0.990 152 S HN 0.670 nan 8.310 nan 0.000 0.572 153 S N 0.863 116.667 115.700 0.173 0.000 2.558 153 S HA 0.151 4.621 4.470 -0.000 0.000 0.288 153 S C -0.179 174.534 174.600 0.188 0.000 1.318 153 S CA -0.620 57.668 58.200 0.147 0.000 1.056 153 S CB -0.345 62.913 63.200 0.096 0.000 0.853 153 S HN 0.825 nan 8.310 nan 0.000 0.505 154 N N 1.521 120.296 118.700 0.125 0.000 2.549 154 N HA 0.284 5.024 4.740 -0.000 0.000 0.281 154 N C -1.855 173.632 175.510 -0.037 0.000 1.084 154 N CA -0.312 52.764 53.050 0.044 0.000 0.862 154 N CB 1.860 40.469 38.487 0.205 0.000 1.333 154 N HN 0.698 nan 8.380 nan 0.000 0.523 155 T N 1.663 116.136 114.554 -0.134 0.000 2.864 155 T HA 0.406 4.756 4.350 -0.000 0.000 0.299 155 T C -0.379 174.260 174.700 -0.102 0.000 1.011 155 T CA -0.337 61.715 62.100 -0.081 0.000 0.975 155 T CB 0.936 69.769 68.868 -0.060 0.000 0.962 155 T HN 0.255 nan 8.240 nan 0.000 0.448 156 S N 2.276 117.959 115.700 -0.029 0.000 2.651 156 S HA 0.853 5.323 4.470 -0.000 0.000 0.291 156 S C 0.041 174.659 174.600 0.029 0.000 1.141 156 S CA -0.851 57.364 58.200 0.025 0.000 1.027 156 S CB 1.296 64.568 63.200 0.120 0.000 1.043 156 S HN 0.871 nan 8.310 nan 0.000 0.530 157 S N 0.945 116.662 115.700 0.028 0.000 2.588 157 S HA 0.927 5.397 4.470 -0.000 0.000 0.275 157 S C -1.108 173.463 174.600 -0.049 0.000 1.130 157 S CA -0.906 57.209 58.200 -0.141 0.000 0.855 157 S CB 1.290 64.392 63.200 -0.164 0.000 1.116 157 S HN 0.812 nan 8.310 nan 0.000 0.472 158 F N -2.239 117.628 119.950 -0.139 0.000 2.807 158 F HA 0.765 5.292 4.527 -0.000 0.000 0.316 158 F C -1.283 174.365 175.800 -0.253 0.000 1.162 158 F CA -0.899 56.911 58.000 -0.317 0.000 0.910 158 F CB 1.110 39.877 39.000 -0.389 0.000 1.314 158 F HN 0.499 nan 8.300 nan 0.000 0.454 159 T N 2.390 116.866 114.554 -0.130 0.000 2.864 159 T HA 0.496 4.845 4.350 -0.000 0.000 0.310 159 T C -2.837 171.961 174.700 0.163 0.000 1.040 159 T CA -1.231 60.855 62.100 -0.023 0.000 0.977 159 T CB 1.311 70.128 68.868 -0.084 0.000 0.976 159 T HN 0.309 nan 8.240 nan 0.000 0.459 160 P HA 0.217 nan 4.420 nan 0.000 0.266 160 P C -0.845 176.613 177.300 0.263 0.000 1.193 160 P CA -0.307 63.045 63.100 0.420 0.000 0.770 160 P CB 0.604 32.496 31.700 0.320 0.000 0.836 161 V N 1.634 121.694 119.914 0.243 0.000 2.932 161 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 161 V C -1.047 175.092 176.094 0.074 0.000 1.147 161 V CA -0.470 61.916 62.300 0.143 0.000 0.951 161 V CB 2.365 34.281 31.823 0.155 0.000 1.031 161 V HN 0.662 nan 8.190 nan 0.000 0.426 162 S N 6.874 122.605 115.700 0.051 0.000 2.454 162 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 162 S C -0.814 173.800 174.600 0.023 0.000 1.100 162 S CA -0.665 57.547 58.200 0.021 0.000 1.087 162 S CB 1.346 64.562 63.200 0.027 0.000 1.019 162 S HN 0.670 nan 8.310 nan 0.000 0.480 163 I N 2.668 123.240 120.570 0.004 0.000 2.410 163 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 163 I C -0.632 175.494 176.117 0.016 0.000 1.009 163 I CA -0.786 60.525 61.300 0.019 0.000 1.111 163 I CB 1.545 39.556 38.000 0.017 0.000 1.262 163 I HN 0.558 nan 8.210 nan 0.000 0.443 164 D N 5.187 125.607 120.400 0.034 0.000 2.371 164 D HA 0.108 4.748 4.640 -0.000 0.000 0.242 164 D C 0.127 176.445 176.300 0.031 0.000 1.218 164 D CA -0.178 53.843 54.000 0.035 0.000 0.945 164 D CB 0.685 41.510 40.800 0.042 0.000 1.137 164 D HN 0.446 nan 8.370 nan 0.000 0.464 165 E N 0.358 120.574 120.200 0.027 0.000 2.558 165 E HA -0.084 4.266 4.350 -0.000 0.000 0.255 165 E C 0.143 176.768 176.600 0.042 0.000 0.968 165 E CA 0.543 56.948 56.400 0.009 0.000 0.939 165 E CB 0.236 29.944 29.700 0.012 0.000 0.921 165 E HN 0.412 nan 8.360 nan 0.000 0.477 166 D N 1.277 121.689 120.400 0.020 0.000 2.978 166 D HA -0.205 4.435 4.640 -0.000 0.000 0.205 166 D C -0.591 175.924 176.300 0.358 0.000 1.093 166 D CA 1.615 55.750 54.000 0.225 0.000 1.006 166 D CB -0.421 40.525 40.800 0.243 0.000 1.116 166 D HN 0.576 nan 8.370 nan 0.000 0.419 167 E N -0.576 119.747 120.200 0.205 0.000 2.342 167 E HA 0.464 4.814 4.350 -0.000 0.000 0.257 167 E C -0.203 176.564 176.600 0.278 0.000 1.150 167 E CA -0.652 55.872 56.400 0.207 0.000 0.926 167 E CB 1.617 31.387 29.700 0.116 0.000 1.074 167 E HN -0.022 nan 8.360 nan 0.000 0.449 168 V N 0.967 121.009 119.914 0.213 0.000 2.444 168 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 168 V C 0.154 176.327 176.094 0.131 0.000 1.022 168 V CA -0.610 61.812 62.300 0.203 0.000 0.850 168 V CB 1.563 33.483 31.823 0.162 0.000 0.992 168 V HN 0.745 nan 8.190 nan 0.000 0.426 169 G N 2.198 111.073 108.800 0.125 0.000 2.481 169 G HA2 0.713 4.673 3.960 -0.000 0.000 0.315 169 G HA3 0.713 4.673 3.960 -0.000 0.000 0.315 169 G C -0.397 174.561 174.900 0.097 0.000 1.231 169 G CA -0.516 44.641 45.100 0.095 0.000 0.968 169 G HN 0.704 nan 8.290 nan 0.000 0.482 170 T N -1.601 112.996 114.554 0.071 0.000 2.794 170 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 170 T C -1.070 173.647 174.700 0.028 0.000 0.987 170 T CA -0.653 61.473 62.100 0.043 0.000 0.993 170 T CB 1.557 70.442 68.868 0.027 0.000 0.939 170 T HN 0.365 nan 8.240 nan 0.000 0.449 171 F N 4.486 124.255 119.950 -0.301 0.000 2.293 171 F HA 0.532 5.059 4.527 -0.000 0.000 0.370 171 F C -0.541 175.053 175.800 -0.344 0.000 1.090 171 F CA -1.440 56.329 58.000 -0.384 0.000 1.133 171 F CB 0.412 38.982 39.000 -0.717 0.000 1.360 171 F HN 0.488 nan 8.300 nan 0.000 0.489 172 V N 5.903 125.544 119.914 -0.456 0.000 2.572 172 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 172 V C 0.264 176.037 176.094 -0.535 0.000 1.039 172 V CA -0.032 62.057 62.300 -0.353 0.000 1.055 172 V CB 0.170 31.877 31.823 -0.193 0.000 0.969 172 V HN 0.984 nan 8.190 nan 0.000 0.482 173 C N 2.675 121.803 119.300 -0.287 0.000 3.285 173 C HA 1.031 5.491 4.460 -0.000 0.000 0.325 173 C C -0.087 174.947 174.990 0.073 0.000 1.304 173 C CA -0.052 58.878 59.018 -0.147 0.000 1.319 173 C CB 1.182 28.821 27.740 -0.168 0.000 1.640 173 C HN 1.327 nan 8.230 nan 0.000 0.477 174 G N 0.303 109.181 108.800 0.131 0.000 2.506 174 G HA2 0.775 4.735 3.960 -0.000 0.000 0.292 174 G HA3 0.775 4.735 3.960 -0.000 0.000 0.292 174 G C -1.479 173.523 174.900 0.171 0.000 1.425 174 G CA -0.230 44.998 45.100 0.212 0.000 0.788 174 G HN 1.145 nan 8.290 nan 0.000 0.490 175 T N 0.187 114.852 114.554 0.184 0.000 2.933 175 T HA 0.689 5.039 4.350 -0.000 0.000 0.305 175 T C -0.815 173.733 174.700 -0.253 0.000 1.092 175 T CA -0.423 61.632 62.100 -0.075 0.000 1.008 175 T CB 1.987 70.764 68.868 -0.152 0.000 1.102 175 T HN 0.535 nan 8.240 nan 0.000 0.469 176 T N 2.799 117.141 114.554 -0.354 0.000 2.792 176 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 176 T C -0.844 173.638 174.700 -0.364 0.000 0.990 176 T CA -0.415 61.539 62.100 -0.244 0.000 0.960 176 T CB 0.274 69.078 68.868 -0.107 0.000 0.939 176 T HN 0.336 nan 8.240 nan 0.000 0.439 177 F N 0.452 120.473 119.950 0.118 0.000 2.432 177 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 177 F C 1.611 177.469 175.800 0.097 0.000 1.076 177 F CA -0.923 57.155 58.000 0.129 0.000 1.018 177 F CB 1.076 40.184 39.000 0.179 0.000 1.201 177 F HN 0.676 nan 8.300 nan 0.000 0.489 178 G N 0.616 109.582 108.800 0.277 0.000 2.598 178 G HA2 0.350 4.310 3.960 -0.000 0.000 0.215 178 G HA3 0.350 4.310 3.960 -0.000 0.000 0.215 178 G C 0.053 175.045 174.900 0.153 0.000 1.131 178 G CA 0.712 45.912 45.100 0.168 0.000 0.785 178 G HN 0.754 nan 8.290 nan 0.000 0.539 179 A N -0.555 122.381 122.820 0.194 0.000 2.539 179 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 179 A C -2.995 174.680 177.584 0.153 0.000 1.073 179 A CA -1.397 50.721 52.037 0.135 0.000 0.700 179 A CB 1.298 20.356 19.000 0.096 0.000 1.296 179 A HN -0.022 nan 8.150 nan 0.000 0.405 180 P HA 0.167 nan 4.420 nan 0.000 0.265 180 P C -0.464 176.893 177.300 0.095 0.000 1.193 180 P CA 0.084 63.256 63.100 0.121 0.000 0.765 180 P CB 0.246 31.995 31.700 0.081 0.000 0.823 181 I N 2.263 122.911 120.570 0.129 0.000 2.474 181 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 181 I C 0.682 176.823 176.117 0.041 0.000 1.048 181 I CA -0.287 61.022 61.300 0.015 0.000 1.383 181 I CB 0.397 38.337 38.000 -0.100 0.000 1.412 181 I HN 0.363 nan 8.210 nan 0.000 0.531 182 A N 4.427 127.241 122.820 -0.010 0.000 2.498 182 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 182 A C 0.446 178.014 177.584 -0.027 0.000 1.075 182 A CA -0.142 51.896 52.037 0.002 0.000 0.714 182 A CB 1.471 20.473 19.000 0.003 0.000 1.299 182 A HN 0.755 nan 8.150 nan 0.000 0.407 183 A N 0.465 123.278 122.820 -0.012 0.000 2.119 183 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 183 A C 1.135 178.700 177.584 -0.031 0.000 1.153 183 A CA 1.451 53.475 52.037 -0.023 0.000 0.692 183 A CB -0.811 18.188 19.000 -0.003 0.000 0.799 183 A HN 0.868 nan 8.150 nan 0.000 0.458 184 T N 0.848 115.386 114.554 -0.025 0.000 2.933 184 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 184 T C 1.097 175.773 174.700 -0.041 0.000 1.045 184 T CA 0.883 62.967 62.100 -0.026 0.000 1.143 184 T CB 0.359 69.215 68.868 -0.020 0.000 1.003 184 T HN 1.580 nan 8.240 nan 0.000 0.540 185 A N 2.591 125.390 122.820 -0.036 0.000 2.799 185 A HA -0.006 4.314 4.320 -0.000 0.000 0.287 185 A C 1.706 179.255 177.584 -0.059 0.000 1.484 185 A CA 1.254 53.266 52.037 -0.042 0.000 0.813 185 A CB -2.180 16.795 19.000 -0.041 0.000 1.009 185 A HN 2.566 nan 8.150 nan 0.000 0.545 186 G N -2.565 106.196 108.800 -0.064 0.000 2.225 186 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.267 186 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.267 186 G C 1.731 176.540 174.900 -0.153 0.000 1.024 186 G CA 1.171 46.216 45.100 -0.092 0.000 0.784 186 G HN 2.308 nan 8.290 nan 0.000 0.507 187 G N 0.153 108.870 108.800 -0.138 0.000 2.708 187 G HA2 0.078 4.038 3.960 -0.000 0.000 0.210 187 G HA3 0.078 4.038 3.960 -0.000 0.000 0.210 187 G C 1.041 175.787 174.900 -0.258 0.000 1.141 187 G CA 1.010 45.998 45.100 -0.187 0.000 0.788 187 G HN 1.063 nan 8.290 nan 0.000 0.531 188 N N -0.980 117.597 118.700 -0.205 0.000 2.204 188 N HA 0.271 5.011 4.740 -0.000 0.000 0.219 188 N C 0.021 175.476 175.510 -0.092 0.000 1.151 188 N CA -0.400 52.587 53.050 -0.104 0.000 0.867 188 N CB 0.233 38.689 38.487 -0.051 0.000 1.043 188 N HN 0.087 nan 8.380 nan 0.000 0.516 189 L N 1.150 122.151 121.223 -0.370 0.000 2.295 189 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 189 L C -1.048 175.466 176.870 -0.593 0.000 1.035 189 L CA -0.756 53.925 54.840 -0.265 0.000 0.806 189 L CB 0.659 42.610 42.059 -0.180 0.000 1.214 189 L HN 0.044 nan 8.230 nan 0.000 0.426 190 F N 0.143 120.082 119.950 -0.019 0.000 2.664 190 F HA 0.420 4.947 4.527 -0.000 0.000 0.317 190 F C -0.455 175.288 175.800 -0.095 0.000 1.108 190 F CA -0.964 57.016 58.000 -0.033 0.000 0.957 190 F CB 1.859 40.834 39.000 -0.041 0.000 1.365 190 F HN 0.301 nan 8.300 nan 0.000 0.475 191 D N 2.196 122.660 120.400 0.105 0.000 2.471 191 D HA 0.255 4.895 4.640 -0.000 0.000 0.245 191 D C -0.993 175.183 176.300 -0.206 0.000 1.116 191 D CA -0.175 53.743 54.000 -0.136 0.000 0.853 191 D CB 2.115 42.805 40.800 -0.184 0.000 1.123 191 D HN 0.456 nan 8.370 nan 0.000 0.540 192 M N 3.420 122.851 119.600 -0.280 0.000 2.108 192 M HA 0.239 4.719 4.480 -0.000 0.000 0.354 192 M C -1.470 174.645 176.300 -0.309 0.000 1.229 192 M CA -0.395 54.778 55.300 -0.213 0.000 1.081 192 M CB 0.465 32.956 32.600 -0.181 0.000 1.606 192 M HN 0.219 nan 8.290 nan 0.000 0.467 193 Y N 4.533 124.818 120.300 -0.025 0.000 2.335 193 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 193 Y C -0.076 175.813 175.900 -0.018 0.000 0.987 193 Y CA -0.740 57.344 58.100 -0.028 0.000 1.140 193 Y CB 1.288 39.736 38.460 -0.021 0.000 1.173 193 Y HN 0.500 nan 8.280 nan 0.000 0.486 194 V N 0.604 120.558 119.914 0.066 0.000 2.417 194 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 194 V C -0.717 175.358 176.094 -0.031 0.000 1.024 194 V CA -0.879 61.415 62.300 -0.010 0.000 0.861 194 V CB 1.159 32.961 31.823 -0.035 0.000 0.985 194 V HN 0.808 nan 8.190 nan 0.000 0.436 195 H N 3.938 122.910 119.070 -0.163 0.000 2.742 195 H HA 0.683 5.239 4.556 -0.000 0.000 0.302 195 H C -0.683 174.534 175.328 -0.185 0.000 1.069 195 H CA 0.008 55.974 56.048 -0.136 0.000 1.446 195 H CB 1.312 31.003 29.762 -0.117 0.000 1.462 195 H HN 0.734 nan 8.280 nan 0.000 0.499 196 V N 5.695 125.251 119.914 -0.597 0.000 2.495 196 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 196 V C -0.169 175.581 176.094 -0.574 0.000 1.031 196 V CA -0.609 61.396 62.300 -0.492 0.000 0.871 196 V CB 1.905 33.528 31.823 -0.334 0.000 0.988 196 V HN 0.946 nan 8.190 nan 0.000 0.432 197 T N 2.748 117.037 114.554 -0.441 0.000 2.923 197 T HA 0.415 4.765 4.350 -0.000 0.000 0.311 197 T C -0.272 174.267 174.700 -0.267 0.000 1.183 197 T CA -0.283 61.642 62.100 -0.293 0.000 1.020 197 T CB 1.535 70.318 68.868 -0.141 0.000 1.165 197 T HN 0.477 nan 8.240 nan 0.000 0.482 198 Y N 0.918 121.178 120.300 -0.066 0.000 2.466 198 Y HA 0.048 4.598 4.550 -0.000 0.000 0.272 198 Y C 2.567 178.454 175.900 -0.021 0.000 1.169 198 Y CA 0.139 58.213 58.100 -0.044 0.000 1.285 198 Y CB 0.234 38.668 38.460 -0.044 0.000 1.078 198 Y HN 0.755 nan 8.280 nan 0.000 0.523 199 S N 0.005 115.767 115.700 0.103 0.000 2.500 199 S HA 0.208 4.678 4.470 -0.000 0.000 0.210 199 S C 1.251 175.890 174.600 0.064 0.000 1.101 199 S CA 0.482 58.730 58.200 0.079 0.000 1.272 199 S CB -1.073 62.167 63.200 0.066 0.000 1.071 199 S HN 0.583 nan 8.310 nan 0.000 0.397 200 G N -0.621 108.208 108.800 0.048 0.000 2.784 200 G HA2 0.272 4.232 3.960 -0.000 0.000 0.686 200 G HA3 0.272 4.232 3.960 -0.000 0.000 0.686 200 G C -0.515 174.410 174.900 0.043 0.000 1.156 200 G CA -0.424 44.701 45.100 0.042 0.000 0.757 200 G HN 0.874 nan 8.290 nan 0.000 0.642 201 T N 0.000 114.579 114.554 0.041 0.000 3.816 201 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 201 T CA 0.000 62.123 62.100 0.038 0.000 1.349 201 T CB 0.000 68.892 68.868 0.041 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658