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_E 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 2.356 122.242 119.914 -0.047 0.000 2.407 33 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 33 V C 2.682 178.734 176.094 -0.071 0.000 1.055 33 V CA 2.438 64.700 62.300 -0.063 0.000 1.049 33 V CB -0.749 31.045 31.823 -0.047 0.000 0.662 33 V HN 1.006 nan 8.190 nan 0.000 0.455 34 T N -0.116 114.408 114.554 -0.050 0.000 2.684 34 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 34 T C 1.883 176.551 174.700 -0.053 0.000 1.036 34 T CA 1.649 63.722 62.100 -0.045 0.000 1.148 34 T CB -0.237 68.612 68.868 -0.031 0.000 0.863 34 T HN 0.489 nan 8.240 nan 0.000 0.436 35 K N 0.305 120.674 120.400 -0.052 0.000 2.296 35 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 35 K C 2.469 179.021 176.600 -0.079 0.000 1.048 35 K CA 0.941 57.198 56.287 -0.051 0.000 0.966 35 K CB -0.125 32.353 32.500 -0.037 0.000 0.754 35 K HN 0.250 nan 8.250 nan 0.000 0.466 36 T N 1.783 116.265 114.554 -0.121 0.000 2.812 36 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 36 T C 1.872 176.373 174.700 -0.332 0.000 1.042 36 T CA 0.804 62.770 62.100 -0.223 0.000 1.140 36 T CB -0.041 68.675 68.868 -0.252 0.000 0.870 36 T HN 0.123 nan 8.240 nan 0.000 0.445 37 I N 0.990 121.427 120.570 -0.222 0.000 2.315 37 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 37 I C 2.535 178.621 176.117 -0.050 0.000 1.117 37 I CA 1.288 62.501 61.300 -0.144 0.000 1.404 37 I CB -0.356 37.599 38.000 -0.074 0.000 1.071 37 I HN 0.337 nan 8.210 nan 0.000 0.419 38 E N 0.297 120.467 120.200 -0.049 0.000 2.106 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 38 E C 2.123 178.725 176.600 0.004 0.000 0.984 38 E CA 1.703 58.092 56.400 -0.018 0.000 0.806 38 E CB -0.116 29.571 29.700 -0.022 0.000 0.750 38 E HN 0.445 nan 8.360 nan 0.000 0.458 39 T N 0.278 114.830 114.554 -0.003 0.000 2.746 39 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 39 T C 1.544 176.328 174.700 0.140 0.000 1.039 39 T CA 1.270 63.398 62.100 0.046 0.000 1.142 39 T CB -0.265 68.625 68.868 0.036 0.000 0.866 39 T HN 0.188 nan 8.240 nan 0.000 0.444 40 H N 1.119 120.181 119.070 -0.013 0.000 2.352 40 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 40 H C 2.623 177.939 175.328 -0.020 0.000 1.097 40 H CA 1.434 57.474 56.048 -0.014 0.000 1.311 40 H CB -0.997 28.758 29.762 -0.013 0.000 1.377 40 H HN 0.263 nan 8.280 nan 0.000 0.504 41 T N 0.860 115.479 114.554 0.109 0.000 2.684 41 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 41 T C 1.523 176.226 174.700 0.005 0.000 1.036 41 T CA 1.659 63.779 62.100 0.033 0.000 1.148 41 T CB -0.232 68.642 68.868 0.009 0.000 0.863 41 T HN 0.404 nan 8.240 nan 0.000 0.436 42 D N 1.063 121.471 120.400 0.014 0.000 2.117 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 42 D C 2.148 178.448 176.300 0.000 0.000 0.982 42 D CA 0.852 54.851 54.000 -0.002 0.000 0.828 42 D CB -0.426 40.379 40.800 0.008 0.000 0.967 42 D HN 0.268 nan 8.370 nan 0.000 0.464 43 N N 0.715 119.427 118.700 0.019 0.000 2.188 43 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 43 N C 2.101 177.600 175.510 -0.018 0.000 1.018 43 N CA 0.305 53.358 53.050 0.004 0.000 0.858 43 N CB -0.164 38.327 38.487 0.007 0.000 0.989 43 N HN 0.292 nan 8.380 nan 0.000 0.426 44 I N 1.155 121.709 120.570 -0.027 0.000 2.252 44 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 44 I C 2.442 178.535 176.117 -0.040 0.000 1.102 44 I CA 0.966 62.243 61.300 -0.039 0.000 1.385 44 I CB -0.141 37.836 38.000 -0.039 0.000 1.064 44 I HN 0.202 nan 8.210 nan 0.000 0.414 45 E N 0.791 120.956 120.200 -0.057 0.000 2.051 45 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 45 E C 2.129 178.702 176.600 -0.046 0.000 0.991 45 E CA 2.160 58.496 56.400 -0.107 0.000 0.799 45 E CB 0.012 29.624 29.700 -0.146 0.000 0.748 45 E HN 0.548 nan 8.360 nan 0.000 0.449 46 T N -0.908 113.643 114.554 -0.005 0.000 2.929 46 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 46 T C 1.428 176.160 174.700 0.054 0.000 1.085 46 T CA 1.106 63.231 62.100 0.042 0.000 1.125 46 T CB -0.241 68.647 68.868 0.033 0.000 0.874 46 T HN 0.024 nan 8.240 nan 0.000 0.494 47 N N 0.705 119.422 118.700 0.028 0.000 2.461 47 N HA 0.234 4.974 4.740 -0.000 0.000 0.188 47 N C 0.065 175.602 175.510 0.044 0.000 1.134 47 N CA 0.118 53.186 53.050 0.029 0.000 0.878 47 N CB -0.355 38.135 38.487 0.004 0.000 0.972 47 N HN 0.566 nan 8.380 nan 0.000 0.456 48 M N 1.185 120.826 119.600 0.069 0.000 2.292 48 M HA 0.064 4.544 4.480 -0.000 0.000 0.342 48 M C -0.565 175.790 176.300 0.093 0.000 1.538 48 M CA 0.574 55.933 55.300 0.098 0.000 1.163 48 M CB 0.352 33.047 32.600 0.158 0.000 1.823 48 M HN -0.176 nan 8.290 nan 0.000 0.462 49 D N 2.596 123.020 120.400 0.040 0.000 2.433 49 D HA 0.582 5.222 4.640 -0.000 0.000 0.236 49 D C -0.956 175.322 176.300 -0.038 0.000 1.026 49 D CA -0.290 53.701 54.000 -0.015 0.000 0.884 49 D CB 2.222 43.065 40.800 0.072 0.000 1.384 49 D HN 0.425 nan 8.370 nan 0.000 0.477 50 E N 0.812 120.929 120.200 -0.139 0.000 2.388 50 E HA 0.215 4.565 4.350 -0.000 0.000 0.289 50 E C -1.796 174.764 176.600 -0.066 0.000 0.944 50 E CA -0.599 55.761 56.400 -0.067 0.000 0.792 50 E CB 0.846 30.517 29.700 -0.049 0.000 1.239 50 E HN 0.081 nan 8.360 nan 0.000 0.412 51 N N 4.378 123.108 118.700 0.050 0.000 2.589 51 N HA 0.251 4.991 4.740 -0.000 0.000 0.232 51 N C -0.994 174.578 175.510 0.105 0.000 1.015 51 N CA -0.521 52.600 53.050 0.118 0.000 0.931 51 N CB 0.694 39.276 38.487 0.158 0.000 1.150 51 N HN 0.382 nan 8.380 nan 0.000 0.512 52 L N 1.911 123.156 121.223 0.036 0.000 2.360 52 L HA 0.192 4.532 4.340 -0.000 0.000 0.276 52 L C 0.974 177.779 176.870 -0.108 0.000 1.121 52 L CA 0.229 55.057 54.840 -0.020 0.000 0.845 52 L CB 0.190 42.240 42.059 -0.014 0.000 1.143 52 L HN 0.257 nan 8.230 nan 0.000 0.452 53 R N 5.409 125.765 120.500 -0.241 0.000 2.207 53 R HA 0.506 4.846 4.340 -0.000 0.000 0.334 53 R C -1.113 174.927 176.300 -0.434 0.000 1.013 53 R CA -0.375 55.417 56.100 -0.513 0.000 0.858 53 R CB 0.353 30.355 30.300 -0.498 0.000 1.094 53 R HN 0.614 nan 8.270 nan 0.000 0.457 54 I N 7.718 128.054 120.570 -0.391 0.000 2.382 54 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 54 I C -2.007 173.978 176.117 -0.220 0.000 1.007 54 I CA -2.518 58.630 61.300 -0.253 0.000 1.142 54 I CB 2.002 39.883 38.000 -0.197 0.000 1.289 54 I HN 0.440 nan 8.210 nan 0.000 0.453 55 P HA 0.160 nan 4.420 nan 0.000 0.271 55 P C -0.680 176.595 177.300 -0.041 0.000 1.216 55 P CA 0.053 63.090 63.100 -0.107 0.000 0.771 55 P CB 1.756 33.405 31.700 -0.086 0.000 0.864 56 V N 3.078 122.997 119.914 0.009 0.000 3.078 56 V HA 0.482 4.602 4.120 -0.000 0.000 0.311 56 V C 0.021 176.229 176.094 0.191 0.000 1.138 56 V CA -0.469 61.883 62.300 0.086 0.000 1.007 56 V CB 2.603 34.446 31.823 0.033 0.000 1.045 56 V HN 0.483 nan 8.190 nan 0.000 0.432 57 T N 2.451 117.148 114.554 0.238 0.000 2.809 57 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 57 T C -0.067 174.808 174.700 0.292 0.000 0.992 57 T CA -0.185 62.056 62.100 0.235 0.000 0.957 57 T CB 1.415 70.363 68.868 0.134 0.000 0.942 57 T HN 0.964 nan 8.240 nan 0.000 0.439 58 A N 3.279 126.244 122.820 0.242 0.000 2.457 58 A HA 0.292 4.612 4.320 -0.000 0.000 0.298 58 A C 0.481 177.997 177.584 -0.112 0.000 1.288 58 A CA -0.355 51.553 52.037 -0.214 0.000 0.956 58 A CB -0.291 18.188 19.000 -0.868 0.000 1.135 58 A HN 0.853 nan 8.150 nan 0.000 0.535 59 E N 3.350 123.627 120.200 0.127 0.000 2.159 59 E HA 0.261 4.611 4.350 -0.000 0.000 0.272 59 E C -0.402 176.370 176.600 0.287 0.000 1.138 59 E CA -0.407 56.103 56.400 0.183 0.000 0.915 59 E CB 0.407 30.223 29.700 0.194 0.000 1.028 59 E HN 0.462 nan 8.360 nan 0.000 0.423 60 V N 4.835 124.872 119.914 0.205 0.000 2.625 60 V HA -0.003 4.117 4.120 -0.000 0.000 0.305 60 V C 1.507 177.704 176.094 0.172 0.000 1.055 60 V CA 1.747 64.183 62.300 0.226 0.000 1.209 60 V CB 0.448 32.347 31.823 0.126 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 0.141 0.000 2.159 61 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 61 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 61 G C 0.830 175.754 174.900 0.039 0.000 0.977 61 G CA 0.950 46.083 45.100 0.054 0.000 0.652 61 G HN 1.320 nan 8.290 nan 0.000 0.531 62 S N -1.485 114.261 115.700 0.078 0.000 2.524 62 S HA 0.455 4.925 4.470 -0.000 0.000 0.222 62 S C 2.173 176.729 174.600 -0.073 0.000 1.040 62 S CA 1.420 59.677 58.200 0.096 0.000 0.915 62 S CB 0.548 63.890 63.200 0.236 0.000 0.831 62 S HN 2.266 nan 8.310 nan 0.000 0.492 63 G N 0.384 109.015 108.800 -0.282 0.000 2.155 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 63 G C -0.194 174.362 174.900 -0.573 0.000 0.983 63 G CA 0.639 45.338 45.100 -0.669 0.000 0.676 63 G HN 0.622 nan 8.290 nan 0.000 0.528 64 Y N -1.446 118.913 120.300 0.099 0.000 2.512 64 Y HA 0.649 5.199 4.550 -0.000 0.000 0.348 64 Y C 0.219 176.237 175.900 0.196 0.000 0.990 64 Y CA -1.299 56.884 58.100 0.138 0.000 1.033 64 Y CB 1.477 40.013 38.460 0.127 0.000 1.259 64 Y HN 0.028 nan 8.280 nan 0.000 0.461 65 F N 3.702 123.923 119.950 0.451 0.000 2.404 65 F HA 0.348 4.875 4.527 -0.000 0.000 0.358 65 F C 0.102 176.040 175.800 0.230 0.000 1.120 65 F CA -0.759 57.404 58.000 0.271 0.000 1.144 65 F CB 0.679 39.809 39.000 0.218 0.000 1.133 65 F HN 0.162 nan 8.300 nan 0.000 0.495 66 K N 6.076 126.692 120.400 0.359 0.000 2.130 66 K HA 0.514 4.834 4.320 -0.000 0.000 0.268 66 K C -0.377 176.324 176.600 0.169 0.000 0.983 66 K CA -0.469 55.951 56.287 0.222 0.000 0.893 66 K CB 1.894 34.493 32.500 0.165 0.000 1.066 66 K HN 0.703 nan 8.250 nan 0.000 0.450 67 M N -0.653 119.018 119.600 0.117 0.000 2.535 67 M HA 0.442 4.922 4.480 -0.000 0.000 0.314 67 M C -0.466 175.863 176.300 0.048 0.000 1.153 67 M CA -0.711 54.630 55.300 0.069 0.000 0.924 67 M CB 1.803 34.425 32.600 0.038 0.000 1.710 67 M HN 0.122 nan 8.290 nan 0.000 0.451 68 T N 0.908 115.483 114.554 0.035 0.000 2.875 68 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 68 T C -0.656 174.060 174.700 0.028 0.000 0.995 68 T CA -0.312 61.806 62.100 0.030 0.000 1.060 68 T CB 0.787 69.670 68.868 0.026 0.000 0.967 68 T HN 0.604 nan 8.240 nan 0.000 0.476 69 D N 1.981 122.396 120.400 0.024 0.000 2.531 69 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 69 D C -0.322 175.997 176.300 0.032 0.000 1.144 69 D CA 0.721 54.734 54.000 0.021 0.000 0.869 69 D CB 0.337 41.146 40.800 0.015 0.000 1.160 69 D HN 0.150 nan 8.370 nan 0.000 0.484 70 V N 0.999 120.938 119.914 0.042 0.000 3.216 70 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 70 V C -0.568 175.558 176.094 0.054 0.000 1.286 70 V CA -0.944 61.402 62.300 0.078 0.000 1.048 70 V CB 2.378 34.289 31.823 0.147 0.000 1.081 70 V HN 0.436 nan 8.190 nan 0.000 0.442 71 S N 1.820 117.563 115.700 0.072 0.000 2.614 71 S HA 0.906 5.376 4.470 -0.000 0.000 0.288 71 S C -1.270 173.377 174.600 0.078 0.000 1.137 71 S CA -0.451 57.731 58.200 -0.030 0.000 0.992 71 S CB 0.866 64.050 63.200 -0.027 0.000 1.026 71 S HN 1.006 nan 8.310 nan 0.000 0.486 72 F N 1.020 120.955 119.950 -0.026 0.000 2.685 72 F HA 0.719 5.246 4.527 -0.000 0.000 0.315 72 F C -1.197 174.588 175.800 -0.025 0.000 1.126 72 F CA -1.073 56.911 58.000 -0.026 0.000 0.950 72 F CB 0.894 39.873 39.000 -0.035 0.000 1.360 72 F HN 0.268 nan 8.300 nan 0.000 0.469 73 D N 1.324 121.878 120.400 0.257 0.000 2.391 73 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 73 D C -1.249 175.173 176.300 0.203 0.000 1.069 73 D CA -0.189 53.894 54.000 0.137 0.000 0.831 73 D CB 2.192 43.032 40.800 0.067 0.000 1.204 73 D HN 0.618 nan 8.370 nan 0.000 0.503 74 S N 1.503 117.297 115.700 0.157 0.000 2.451 74 S HA 0.142 4.612 4.470 -0.000 0.000 0.301 74 S C 0.698 175.338 174.600 0.066 0.000 1.116 74 S CA -0.620 57.660 58.200 0.133 0.000 1.093 74 S CB 1.230 64.520 63.200 0.150 0.000 1.017 74 S HN 0.160 nan 8.310 nan 0.000 0.482 75 D N 3.412 123.841 120.400 0.049 0.000 2.221 75 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 75 D C 1.476 177.791 176.300 0.024 0.000 0.982 75 D CA 1.441 55.458 54.000 0.028 0.000 0.857 75 D CB 0.001 40.813 40.800 0.020 0.000 0.934 75 D HN 0.615 nan 8.370 nan 0.000 0.475 76 T N -0.052 114.523 114.554 0.036 0.000 2.925 76 T HA 0.138 4.487 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 0.182 62.306 62.100 0.041 0.000 1.149 76 T CB 0.162 69.058 68.868 0.046 0.000 0.866 76 T HN 0.055 nan 8.240 nan 0.000 0.437 77 L N 0.424 121.687 121.223 0.066 0.000 2.509 77 L HA 0.323 4.663 4.340 -0.000 0.000 0.222 77 L C 1.623 178.507 176.870 0.024 0.000 1.123 77 L CA 0.150 55.034 54.840 0.073 0.000 0.856 77 L CB -0.704 41.380 42.059 0.042 0.000 0.985 77 L HN 0.517 nan 8.230 nan 0.000 0.456 78 G N 0.728 109.535 108.800 0.011 0.000 2.484 78 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.225 78 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.225 78 G C -0.427 174.441 174.900 -0.053 0.000 1.250 78 G CA -0.613 44.475 45.100 -0.020 0.000 0.926 78 G HN 0.151 nan 8.290 nan 0.000 0.581 79 K N 0.441 120.790 120.400 -0.085 0.000 2.349 79 K HA 0.528 4.848 4.320 -0.000 0.000 0.288 79 K C -0.063 176.395 176.600 -0.236 0.000 1.058 79 K CA 0.180 56.383 56.287 -0.139 0.000 0.953 79 K CB 0.682 33.124 32.500 -0.096 0.000 0.997 79 K HN 0.394 nan 8.250 nan 0.000 0.477 80 I N 3.196 123.492 120.570 -0.457 0.000 2.465 80 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 80 I C -0.425 175.301 176.117 -0.653 0.000 1.014 80 I CA -0.838 60.093 61.300 -0.615 0.000 1.093 80 I CB 1.787 39.219 38.000 -0.947 0.000 1.267 80 I HN 0.359 nan 8.210 nan 0.000 0.431 81 K N 6.674 126.863 120.400 -0.351 0.000 2.471 81 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 81 K C -1.137 175.388 176.600 -0.125 0.000 0.938 81 K CA -0.587 55.571 56.287 -0.215 0.000 0.796 81 K CB 2.766 35.206 32.500 -0.101 0.000 1.161 81 K HN 0.479 nan 8.250 nan 0.000 0.425 82 I N 3.655 124.176 120.570 -0.082 0.000 2.325 82 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 82 I C -0.065 176.045 176.117 -0.011 0.000 1.019 82 I CA -0.566 60.711 61.300 -0.038 0.000 1.302 82 I CB 0.634 38.628 38.000 -0.010 0.000 1.401 82 I HN 0.290 nan 8.210 nan 0.000 0.485 83 R N 5.508 126.009 120.500 0.001 0.000 2.468 83 R HA 0.337 4.677 4.340 -0.000 0.000 0.302 83 R C -0.798 175.511 176.300 0.015 0.000 1.041 83 R CA -0.778 55.327 56.100 0.008 0.000 0.899 83 R CB 1.191 31.496 30.300 0.008 0.000 1.167 83 R HN 0.570 nan 8.270 nan 0.000 0.483 84 N N 0.262 118.971 118.700 0.014 0.000 2.479 84 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 84 N C 1.084 176.598 175.510 0.007 0.000 1.232 84 N CA 1.305 54.363 53.050 0.015 0.000 0.920 84 N CB 0.916 39.411 38.487 0.014 0.000 1.105 84 N HN 0.785 nan 8.380 nan 0.000 0.444 85 G N 0.633 109.435 108.800 0.004 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 -0.158 174.739 174.900 -0.005 0.000 1.012 85 G CA 0.408 45.506 45.100 -0.003 0.000 0.749 85 G HN 0.433 nan 8.290 nan 0.000 0.512 86 K N 0.981 121.379 120.400 -0.002 0.000 2.172 86 K HA 0.549 4.869 4.320 -0.000 0.000 0.276 86 K C 0.869 177.460 176.600 -0.016 0.000 1.013 86 K CA 0.120 56.398 56.287 -0.014 0.000 0.913 86 K CB 1.603 34.093 32.500 -0.016 0.000 1.055 86 K HN 0.521 nan 8.250 nan 0.000 0.461 87 S N 0.762 116.443 115.700 -0.032 0.000 2.632 87 S HA 0.123 4.593 4.470 -0.000 0.000 0.267 87 S C 0.580 175.146 174.600 -0.057 0.000 1.276 87 S CA -0.428 57.752 58.200 -0.034 0.000 0.998 87 S CB 0.813 63.990 63.200 -0.038 0.000 0.953 87 S HN 0.421 nan 8.310 nan 0.000 0.547 88 D N 1.539 121.907 120.400 -0.053 0.000 2.116 88 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 88 D C 2.207 178.400 176.300 -0.178 0.000 0.998 88 D CA 2.072 56.020 54.000 -0.087 0.000 0.836 88 D CB -0.876 39.892 40.800 -0.053 0.000 0.951 88 D HN 0.713 nan 8.370 nan 0.000 0.449 89 A N 0.551 123.284 122.820 -0.145 0.000 1.908 89 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 89 A C 2.103 179.561 177.584 -0.210 0.000 1.181 89 A CA 1.682 53.614 52.037 -0.175 0.000 0.627 89 A CB -0.666 18.268 19.000 -0.110 0.000 0.818 89 A HN 0.266 nan 8.150 nan 0.000 0.445 90 Q N -0.993 118.715 119.800 -0.154 0.000 2.124 90 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 90 Q C 2.177 178.066 176.000 -0.186 0.000 0.977 90 Q CA 1.552 57.272 55.803 -0.138 0.000 0.850 90 Q CB -0.311 28.377 28.738 -0.083 0.000 0.901 90 Q HN 0.726 nan 8.270 nan 0.000 0.429 91 M N 0.563 120.034 119.600 -0.215 0.000 2.108 91 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 91 M C 2.167 178.142 176.300 -0.541 0.000 1.066 91 M CA 1.413 56.576 55.300 -0.227 0.000 1.107 91 M CB -0.253 32.257 32.600 -0.149 0.000 1.356 91 M HN -0.001 nan 8.290 nan 0.000 0.406 92 K N 0.584 120.415 120.400 -0.948 0.000 2.515 92 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 92 K C 1.148 177.335 176.600 -0.688 0.000 1.038 92 K CA 0.923 56.277 56.287 -1.555 0.000 0.967 92 K CB 0.137 31.945 32.500 -1.153 0.000 0.780 92 K HN 0.416 nan 8.250 nan 0.000 0.483 93 E N 0.146 120.133 120.200 -0.355 0.000 2.442 93 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 93 E C -0.179 176.390 176.600 -0.051 0.000 1.030 93 E CA -0.015 56.295 56.400 -0.150 0.000 0.869 93 E CB 0.346 29.979 29.700 -0.112 0.000 0.857 93 E HN 0.174 nan 8.360 nan 0.000 0.505 94 E N 1.566 121.749 120.200 -0.028 0.000 2.383 94 E HA -0.014 4.336 4.350 -0.000 0.000 0.264 94 E C -0.878 175.821 176.600 0.164 0.000 1.050 94 E CA 0.021 56.464 56.400 0.072 0.000 0.896 94 E CB 0.776 30.534 29.700 0.097 0.000 0.982 94 E HN -0.129 nan 8.360 nan 0.000 0.424 95 D N 2.077 122.537 120.400 0.100 0.000 2.479 95 D HA 0.514 5.154 4.640 -0.000 0.000 0.218 95 D C -1.397 174.939 176.300 0.060 0.000 1.131 95 D CA -0.054 54.000 54.000 0.090 0.000 0.916 95 D CB -0.070 40.757 40.800 0.045 0.000 1.022 95 D HN 0.456 nan 8.370 nan 0.000 0.515 96 A N 2.984 125.849 122.820 0.075 0.000 2.566 96 A HA 0.305 4.625 4.320 -0.000 0.000 0.290 96 A C 0.180 177.708 177.584 -0.093 0.000 1.071 96 A CA -0.703 51.326 52.037 -0.014 0.000 0.658 96 A CB 0.977 19.964 19.000 -0.022 0.000 1.285 96 A HN 0.336 nan 8.150 nan 0.000 0.427 97 D N -0.400 119.918 120.400 -0.137 0.000 2.183 97 D HA 0.148 4.788 4.640 -0.000 0.000 0.205 97 D C 0.048 176.190 176.300 -0.262 0.000 0.962 97 D CA 1.419 55.303 54.000 -0.193 0.000 0.849 97 D CB 0.247 40.974 40.800 -0.121 0.000 0.978 97 D HN 0.386 nan 8.370 nan 0.000 0.488 98 L N 0.837 121.945 121.223 -0.191 0.000 2.431 98 L HA 0.396 4.736 4.340 -0.000 0.000 0.266 98 L C -0.969 175.862 176.870 -0.065 0.000 0.978 98 L CA -0.750 53.996 54.840 -0.158 0.000 0.822 98 L CB 3.233 45.208 42.059 -0.140 0.000 1.310 98 L HN -0.357 nan 8.230 nan 0.000 0.409 99 V N 3.990 123.945 119.914 0.068 0.000 2.495 99 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 99 V C -0.189 175.964 176.094 0.099 0.000 1.031 99 V CA -0.339 62.033 62.300 0.119 0.000 0.871 99 V CB 2.299 34.294 31.823 0.287 0.000 0.988 99 V HN 0.500 nan 8.190 nan 0.000 0.432 100 I N 3.658 124.242 120.570 0.023 0.000 2.406 100 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 100 I C -0.225 175.917 176.117 0.042 0.000 0.999 100 I CA -0.088 61.220 61.300 0.013 0.000 1.124 100 I CB 2.098 39.992 38.000 -0.176 0.000 1.289 100 I HN 0.529 nan 8.210 nan 0.000 0.441 101 T N 7.177 121.808 114.554 0.128 0.000 2.890 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 101 T C -2.599 172.210 174.700 0.181 0.000 0.993 101 T CA -1.254 60.915 62.100 0.115 0.000 0.979 101 T CB 1.768 70.692 68.868 0.092 0.000 0.967 101 T HN 0.317 nan 8.240 nan 0.000 0.441 102 P HA 0.263 nan 4.420 nan 0.000 0.269 102 P C -0.899 176.467 177.300 0.109 0.000 1.209 102 P CA -0.312 62.903 63.100 0.193 0.000 0.776 102 P CB 0.827 32.610 31.700 0.138 0.000 0.876 103 V N 3.420 123.398 119.914 0.107 0.000 2.444 103 V HA 0.160 4.280 4.120 -0.000 0.000 0.294 103 V C 0.570 176.639 176.094 -0.041 0.000 1.022 103 V CA -0.412 61.910 62.300 0.036 0.000 0.850 103 V CB 1.598 33.463 31.823 0.069 0.000 0.992 103 V HN 0.448 nan 8.190 nan 0.000 0.426 104 E N 4.087 124.186 120.200 -0.170 0.000 2.122 104 E HA 0.247 4.597 4.350 -0.000 0.000 0.288 104 E C 0.965 177.558 176.600 -0.011 0.000 1.260 104 E CA -0.006 56.166 56.400 -0.380 0.000 1.344 104 E CB 1.085 30.480 29.700 -0.509 0.000 1.337 104 E HN 0.861 nan 8.360 nan 0.000 0.484 105 G N 1.294 110.162 108.800 0.113 0.000 3.575 105 G HA2 0.010 3.970 3.960 -0.000 0.000 0.273 105 G HA3 0.010 3.970 3.960 -0.000 0.000 0.273 105 G C 0.826 175.810 174.900 0.141 0.000 1.053 105 G CA -0.738 44.428 45.100 0.109 0.000 0.803 105 G HN 0.321 nan 8.290 nan 0.000 0.528 106 R N -0.306 120.344 120.500 0.251 0.000 3.251 106 R HA -0.256 4.084 4.340 -0.000 0.000 0.249 106 R C 1.422 177.751 176.300 0.048 0.000 0.949 106 R CA 0.743 56.916 56.100 0.122 0.000 0.645 106 R CB -1.625 28.716 30.300 0.069 0.000 1.065 106 R HN 0.394 nan 8.270 nan 0.000 0.452 107 A N -0.294 122.562 122.820 0.059 0.000 2.206 107 A HA 0.183 4.503 4.320 -0.000 0.000 0.211 107 A C 0.293 177.864 177.584 -0.022 0.000 1.158 107 A CA 0.510 52.555 52.037 0.013 0.000 0.761 107 A CB 0.289 19.296 19.000 0.012 0.000 0.801 107 A HN 0.191 nan 8.150 nan 0.000 0.473 108 L N -0.244 120.955 121.223 -0.038 0.000 2.381 108 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 108 L C -0.012 176.796 176.870 -0.104 0.000 0.988 108 L CA -0.637 54.158 54.840 -0.075 0.000 0.824 108 L CB 1.786 43.793 42.059 -0.086 0.000 1.263 108 L HN 0.361 nan 8.230 nan 0.000 0.410 109 E N 3.335 123.479 120.200 -0.093 0.000 2.324 109 E HA 0.494 4.844 4.350 -0.000 0.000 0.271 109 E C -1.530 174.992 176.600 -0.130 0.000 1.028 109 E CA -0.100 56.242 56.400 -0.097 0.000 0.890 109 E CB 0.794 30.450 29.700 -0.074 0.000 1.004 109 E HN 0.435 nan 8.360 nan 0.000 0.431 110 V N 3.285 123.108 119.914 -0.152 0.000 3.048 110 V HA 0.183 4.303 4.120 -0.000 0.000 0.303 110 V C -0.536 175.457 176.094 -0.168 0.000 1.214 110 V CA -0.964 61.223 62.300 -0.189 0.000 0.984 110 V CB 2.516 34.163 31.823 -0.293 0.000 1.054 110 V HN 0.706 nan 8.190 nan 0.000 0.430 111 T N 2.291 116.750 114.554 -0.157 0.000 3.016 111 T HA 0.205 4.555 4.350 -0.000 0.000 0.335 111 T C 1.228 175.833 174.700 -0.159 0.000 1.176 111 T CA -0.065 61.960 62.100 -0.125 0.000 0.987 111 T CB 1.017 69.831 68.868 -0.090 0.000 1.073 111 T HN 0.449 nan 8.240 nan 0.000 0.547 112 V N 3.375 123.187 119.914 -0.171 0.000 2.311 112 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 112 V C 2.579 178.588 176.094 -0.142 0.000 1.077 112 V CA 2.632 64.818 62.300 -0.191 0.000 1.067 112 V CB -0.754 30.990 31.823 -0.131 0.000 0.659 112 V HN 0.939 nan 8.190 nan 0.000 0.451 113 G N -1.954 106.794 108.800 -0.087 0.000 2.509 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 113 G C 1.379 176.253 174.900 -0.043 0.000 1.124 113 G CA 0.464 45.534 45.100 -0.050 0.000 0.776 113 G HN 0.600 nan 8.290 nan 0.000 0.547 114 Q N -0.201 119.557 119.800 -0.069 0.000 2.245 114 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 114 Q C 0.508 176.495 176.000 -0.022 0.000 0.955 114 Q CA 0.121 55.898 55.803 -0.043 0.000 0.870 114 Q CB 0.103 28.809 28.738 -0.052 0.000 0.945 114 Q HN 0.347 nan 8.270 nan 0.000 0.461 115 N N 0.022 118.668 118.700 -0.090 0.000 2.727 115 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 115 N C 0.168 175.777 175.510 0.167 0.000 1.048 115 N CA 0.672 53.717 53.050 -0.009 0.000 0.714 115 N CB -1.109 37.495 38.487 0.195 0.000 0.959 115 N HN 0.329 nan 8.380 nan 0.000 0.544 116 L N -1.402 119.837 121.223 0.026 0.000 2.467 116 L HA 0.107 4.447 4.340 -0.000 0.000 0.213 116 L C 0.587 177.583 176.870 0.210 0.000 1.053 116 L CA 0.859 55.810 54.840 0.185 0.000 0.847 116 L CB 0.344 42.452 42.059 0.081 0.000 1.075 116 L HN -0.026 nan 8.230 nan 0.000 0.479 117 T N 0.419 114.905 114.554 -0.113 0.000 2.812 117 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 117 T C -1.038 173.372 174.700 -0.483 0.000 0.990 117 T CA -0.178 61.832 62.100 -0.151 0.000 0.960 117 T CB 1.375 70.140 68.868 -0.171 0.000 0.948 117 T HN -0.233 nan 8.240 nan 0.000 0.438 118 F N 1.440 121.231 119.950 -0.264 0.000 2.551 118 F HA 0.473 5.000 4.527 -0.000 0.000 0.316 118 F C 0.463 176.034 175.800 -0.380 0.000 1.089 118 F CA -1.135 56.533 58.000 -0.554 0.000 0.915 118 F CB 1.805 40.054 39.000 -1.252 0.000 1.186 118 F HN 0.460 nan 8.300 nan 0.000 0.456 119 E N 0.899 121.034 120.200 -0.108 0.000 2.216 119 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 119 E C 0.236 177.123 176.600 0.478 0.000 0.997 119 E CA -0.336 56.152 56.400 0.146 0.000 0.817 119 E CB 1.405 31.115 29.700 0.016 0.000 1.096 119 E HN 0.872 nan 8.360 nan 0.000 0.393 120 G N 3.071 112.191 108.800 0.533 0.000 3.651 120 G HA2 0.029 3.989 3.960 -0.000 0.000 0.279 120 G HA3 0.029 3.989 3.960 -0.000 0.000 0.279 120 G C 0.092 175.260 174.900 0.448 0.000 1.024 120 G CA -0.218 45.227 45.100 0.575 0.000 0.813 120 G HN 0.515 nan 8.290 nan 0.000 0.518 121 T N 1.985 116.713 114.554 0.290 0.000 2.891 121 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 121 T C -0.387 174.456 174.700 0.239 0.000 1.025 121 T CA 0.819 62.995 62.100 0.128 0.000 1.149 121 T CB -0.077 68.846 68.868 0.091 0.000 1.007 121 T HN 0.438 nan 8.240 nan 0.000 0.528 122 F N 0.065 120.129 119.950 0.191 0.000 2.645 122 F HA 0.750 5.277 4.527 -0.000 0.000 0.310 122 F C -0.747 175.150 175.800 0.161 0.000 1.102 122 F CA -1.707 56.387 58.000 0.157 0.000 0.952 122 F CB 1.546 40.638 39.000 0.154 0.000 1.326 122 F HN 0.469 nan 8.300 nan 0.000 0.456 123 K N 1.306 121.929 120.400 0.371 0.000 2.208 123 K HA 0.864 5.184 4.320 -0.000 0.000 0.247 123 K C -1.643 175.164 176.600 0.345 0.000 0.953 123 K CA -1.094 55.352 56.287 0.265 0.000 0.837 123 K CB 2.632 35.230 32.500 0.164 0.000 1.131 123 K HN 0.980 nan 8.250 nan 0.000 0.431 124 V N 0.803 120.881 119.914 0.274 0.000 2.760 124 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 124 V C -2.020 174.220 176.094 0.242 0.000 1.077 124 V CA -0.661 61.786 62.300 0.246 0.000 0.910 124 V CB 1.414 33.367 31.823 0.216 0.000 1.008 124 V HN 0.929 nan 8.190 nan 0.000 0.424 125 W N 5.961 127.285 121.300 0.039 0.000 2.335 125 W HA 0.480 5.140 4.660 -0.000 0.000 0.307 125 W C 0.100 176.627 176.519 0.013 0.000 1.117 125 W CA -0.786 56.573 57.345 0.023 0.000 1.228 125 W CB 0.879 30.348 29.460 0.014 0.000 1.240 125 W HN 0.847 nan 8.180 nan 0.000 0.468 126 N N 5.162 123.683 118.700 -0.297 0.000 2.602 126 N HA 0.006 4.746 4.740 -0.000 0.000 0.238 126 N C 0.040 175.104 175.510 -0.744 0.000 1.084 126 N CA -0.049 52.761 53.050 -0.399 0.000 0.952 126 N CB -0.078 38.315 38.487 -0.156 0.000 1.244 126 N HN 0.698 nan 8.380 nan 0.000 0.512 127 N N 2.836 120.899 118.700 -1.063 0.000 2.466 127 N HA 0.045 4.785 4.740 -0.000 0.000 0.251 127 N C -0.860 174.380 175.510 -0.450 0.000 1.164 127 N CA -0.027 52.386 53.050 -1.061 0.000 0.888 127 N CB 0.393 37.974 38.487 -1.509 0.000 1.177 127 N HN 0.383 nan 8.380 nan 0.000 0.498 128 T N -0.904 113.484 114.554 -0.276 0.000 2.942 128 T HA 0.102 4.452 4.350 -0.000 0.000 0.289 128 T C 1.145 175.800 174.700 -0.074 0.000 1.044 128 T CA -0.661 61.367 62.100 -0.120 0.000 1.023 128 T CB 1.722 70.601 68.868 0.019 0.000 1.123 128 T HN 0.209 nan 8.240 nan 0.000 0.512 129 S N 0.735 116.390 115.700 -0.074 0.000 2.720 129 S HA 0.146 4.616 4.470 -0.000 0.000 0.222 129 S C 0.587 175.163 174.600 -0.040 0.000 0.958 129 S CA -0.099 58.066 58.200 -0.059 0.000 0.943 129 S CB -0.161 62.994 63.200 -0.074 0.000 0.779 129 S HN 0.608 nan 8.310 nan 0.000 0.526 130 R N 0.723 121.229 120.500 0.010 0.000 2.643 130 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 130 R C -1.364 175.055 176.300 0.198 0.000 1.037 130 R CA -0.763 55.380 56.100 0.073 0.000 0.894 130 R CB 1.145 31.439 30.300 -0.009 0.000 1.238 130 R HN 0.173 nan 8.270 nan 0.000 0.459 131 K N 3.695 124.175 120.400 0.134 0.000 2.484 131 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 131 K C -0.645 176.005 176.600 0.083 0.000 1.013 131 K CA 0.303 56.643 56.287 0.089 0.000 1.029 131 K CB 0.387 32.924 32.500 0.060 0.000 0.902 131 K HN 0.490 nan 8.250 nan 0.000 0.481 132 I N 3.724 124.254 120.570 -0.067 0.000 2.648 132 I HA 0.263 4.433 4.170 -0.000 0.000 0.304 132 I C -0.933 175.057 176.117 -0.211 0.000 1.009 132 I CA -0.921 60.184 61.300 -0.326 0.000 1.114 132 I CB 1.531 39.236 38.000 -0.492 0.000 1.293 132 I HN 0.718 nan 8.210 nan 0.000 0.449 133 N N 7.652 126.199 118.700 -0.254 0.000 2.296 133 N HA 0.467 5.207 4.740 -0.000 0.000 0.294 133 N C -1.273 174.119 175.510 -0.196 0.000 1.033 133 N CA -0.378 52.584 53.050 -0.148 0.000 0.839 133 N CB 2.502 40.943 38.487 -0.076 0.000 1.395 133 N HN 0.401 nan 8.380 nan 0.000 0.479 134 I N 1.431 121.896 120.570 -0.175 0.000 2.330 134 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 134 I C 0.895 176.892 176.117 -0.199 0.000 1.025 134 I CA -0.303 60.788 61.300 -0.348 0.000 1.197 134 I CB 1.071 38.723 38.000 -0.580 0.000 1.358 134 I HN 0.576 nan 8.210 nan 0.000 0.467 135 T N 0.604 115.087 114.554 -0.117 0.000 3.200 135 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 135 T C 0.272 174.966 174.700 -0.010 0.000 1.009 135 T CA -0.455 61.700 62.100 0.092 0.000 0.907 135 T CB 0.444 69.410 68.868 0.163 0.000 1.120 135 T HN 0.705 nan 8.240 nan 0.000 0.534 136 G N 0.901 109.486 108.800 -0.358 0.000 2.579 136 G HA2 0.566 4.526 3.960 -0.000 0.000 0.292 136 G HA3 0.566 4.526 3.960 -0.000 0.000 0.292 136 G C -2.082 172.468 174.900 -0.584 0.000 1.484 136 G CA -0.733 43.932 45.100 -0.724 0.000 0.813 136 G HN 0.319 nan 8.290 nan 0.000 0.515 137 M N 0.909 120.171 119.600 -0.564 0.000 2.414 137 M HA 0.558 5.038 4.480 -0.000 0.000 0.287 137 M C -2.205 174.146 176.300 0.086 0.000 1.181 137 M CA -0.501 54.753 55.300 -0.077 0.000 0.933 137 M CB 2.080 34.748 32.600 0.113 0.000 1.732 137 M HN 0.805 nan 8.290 nan 0.000 0.486 138 Q N 4.201 124.078 119.800 0.128 0.000 2.331 138 Q HA 0.558 4.898 4.340 -0.000 0.000 0.272 138 Q C -1.890 174.201 176.000 0.152 0.000 1.062 138 Q CA -0.665 55.223 55.803 0.141 0.000 0.806 138 Q CB 2.438 31.247 28.738 0.118 0.000 1.312 138 Q HN 0.785 nan 8.270 nan 0.000 0.431 139 M N 4.058 123.722 119.600 0.106 0.000 2.047 139 M HA 0.336 4.816 4.480 -0.000 0.000 0.342 139 M C -1.281 175.164 176.300 0.242 0.000 1.058 139 M CA -0.527 54.817 55.300 0.074 0.000 0.991 139 M CB 1.340 33.877 32.600 -0.105 0.000 1.474 139 M HN 0.445 nan 8.290 nan 0.000 0.419 140 V N 7.204 127.308 119.914 0.318 0.000 2.370 140 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 140 V C -2.148 174.181 176.094 0.392 0.000 1.029 140 V CA -1.758 60.736 62.300 0.325 0.000 0.870 140 V CB 1.287 33.285 31.823 0.292 0.000 0.984 140 V HN 0.606 nan 8.190 nan 0.000 0.451 141 P HA 0.100 nan 4.420 nan 0.000 0.267 141 P C -0.406 176.860 177.300 -0.057 0.000 1.205 141 P CA -0.155 63.002 63.100 0.096 0.000 0.765 141 P CB 0.446 32.303 31.700 0.263 0.000 0.828 142 K N 4.317 124.595 120.400 -0.205 0.000 2.322 142 K HA 0.222 4.542 4.320 -0.000 0.000 0.283 142 K C -0.125 176.439 176.600 -0.060 0.000 1.042 142 K CA -0.447 55.770 56.287 -0.117 0.000 0.958 142 K CB 0.127 32.545 32.500 -0.137 0.000 0.984 142 K HN 0.405 nan 8.250 nan 0.000 0.473 143 I N 5.029 125.582 120.570 -0.029 0.000 2.533 143 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 143 I C 0.608 176.732 176.117 0.011 0.000 1.109 143 I CA -0.477 60.846 61.300 0.038 0.000 1.412 143 I CB 0.293 38.302 38.000 0.015 0.000 1.396 143 I HN 0.754 nan 8.210 nan 0.000 0.543 144 N N 7.833 126.545 118.700 0.021 0.000 2.364 144 N HA 0.269 5.009 4.740 -0.000 0.000 0.264 144 N C -2.158 173.352 175.510 0.001 0.000 1.263 144 N CA -1.873 51.173 53.050 -0.007 0.000 0.959 144 N CB -0.251 38.224 38.487 -0.020 0.000 1.204 144 N HN 0.161 nan 8.380 nan 0.000 0.550 145 P HA -0.023 nan 4.420 nan 0.000 0.219 145 P C 0.322 177.622 177.300 0.001 0.000 1.146 145 P CA 1.262 64.359 63.100 -0.004 0.000 0.808 145 P CB 0.110 31.805 31.700 -0.009 0.000 0.779 146 S N -0.912 114.788 115.700 0.000 0.000 2.631 146 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 146 S C 0.478 175.086 174.600 0.013 0.000 0.958 146 S CA 0.003 58.204 58.200 0.002 0.000 0.920 146 S CB -0.701 62.495 63.200 -0.006 0.000 0.776 146 S HN 0.201 nan 8.310 nan 0.000 0.517 147 K N -0.270 120.146 120.400 0.026 0.000 3.192 147 K HA -0.183 4.137 4.320 -0.000 0.000 0.278 147 K C -0.105 176.547 176.600 0.086 0.000 1.164 147 K CA 0.537 56.855 56.287 0.053 0.000 0.816 147 K CB -2.118 30.407 32.500 0.041 0.000 1.256 147 K HN 0.438 nan 8.250 nan 0.000 0.497 148 A N 0.711 123.574 122.820 0.073 0.000 2.386 148 A HA 0.922 5.242 4.320 -0.000 0.000 0.308 148 A C -0.546 177.123 177.584 0.141 0.000 1.128 148 A CA -0.724 51.341 52.037 0.046 0.000 0.789 148 A CB 0.932 19.908 19.000 -0.041 0.000 1.325 148 A HN 0.453 nan 8.150 nan 0.000 0.437 149 F N -1.346 118.582 119.950 -0.036 0.000 2.654 149 F HA 0.606 5.133 4.527 -0.000 0.000 0.308 149 F C -0.963 174.816 175.800 -0.035 0.000 1.108 149 F CA -1.267 56.701 58.000 -0.054 0.000 0.957 149 F CB 0.893 39.872 39.000 -0.034 0.000 1.309 149 F HN 0.290 nan 8.300 nan 0.000 0.446 150 V N 2.518 122.474 119.914 0.070 0.000 2.434 150 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 150 V C 0.949 177.129 176.094 0.143 0.000 1.005 150 V CA 1.071 63.386 62.300 0.025 0.000 1.089 150 V CB 0.341 32.177 31.823 0.022 0.000 0.978 150 V HN 1.100 nan 8.190 nan 0.000 0.474 151 G N 3.382 112.159 108.800 -0.039 0.000 3.605 151 G HA2 0.207 4.167 3.960 -0.000 0.000 0.277 151 G HA3 0.207 4.167 3.960 -0.000 0.000 0.277 151 G C 0.619 175.589 174.900 0.117 0.000 1.093 151 G CA 0.384 45.514 45.100 0.051 0.000 0.821 151 G HN 0.742 nan 8.290 nan 0.000 0.532 152 S N 0.220 116.012 115.700 0.153 0.000 2.626 152 S HA 0.473 4.943 4.470 -0.000 0.000 0.257 152 S C 0.894 175.623 174.600 0.214 0.000 1.288 152 S CA 0.108 58.405 58.200 0.162 0.000 0.980 152 S CB 0.843 64.147 63.200 0.175 0.000 0.975 152 S HN 0.662 nan 8.310 nan 0.000 0.577 153 S N 0.822 116.626 115.700 0.173 0.000 2.563 153 S HA 0.162 4.632 4.470 -0.000 0.000 0.284 153 S C -0.169 174.546 174.600 0.192 0.000 1.331 153 S CA -0.623 57.667 58.200 0.149 0.000 1.047 153 S CB -0.333 62.926 63.200 0.097 0.000 0.859 153 S HN 0.839 nan 8.310 nan 0.000 0.514 154 N N 1.291 120.066 118.700 0.126 0.000 2.558 154 N HA 0.282 5.022 4.740 -0.000 0.000 0.285 154 N C -1.906 173.584 175.510 -0.033 0.000 1.112 154 N CA -0.304 52.774 53.050 0.047 0.000 0.857 154 N CB 1.915 40.527 38.487 0.208 0.000 1.376 154 N HN 0.699 nan 8.380 nan 0.000 0.526 155 T N 1.662 116.138 114.554 -0.130 0.000 2.847 155 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 155 T C -0.431 174.209 174.700 -0.099 0.000 0.998 155 T CA -0.342 61.712 62.100 -0.077 0.000 0.967 155 T CB 0.966 69.800 68.868 -0.057 0.000 0.954 155 T HN 0.268 nan 8.240 nan 0.000 0.441 156 S N 2.240 117.925 115.700 -0.026 0.000 2.651 156 S HA 0.862 5.332 4.470 -0.000 0.000 0.291 156 S C 0.019 174.641 174.600 0.036 0.000 1.141 156 S CA -0.858 57.359 58.200 0.028 0.000 1.027 156 S CB 1.339 64.612 63.200 0.120 0.000 1.043 156 S HN 0.872 nan 8.310 nan 0.000 0.530 157 S N 0.911 116.632 115.700 0.034 0.000 2.588 157 S HA 0.929 5.399 4.470 -0.000 0.000 0.275 157 S C -1.107 173.471 174.600 -0.036 0.000 1.130 157 S CA -0.906 57.215 58.200 -0.132 0.000 0.855 157 S CB 1.287 64.390 63.200 -0.161 0.000 1.116 157 S HN 0.820 nan 8.310 nan 0.000 0.472 158 F N -2.257 117.610 119.950 -0.138 0.000 2.807 158 F HA 0.759 5.286 4.527 -0.000 0.000 0.316 158 F C -1.287 174.364 175.800 -0.249 0.000 1.162 158 F CA -0.902 56.908 58.000 -0.316 0.000 0.910 158 F CB 1.107 39.876 39.000 -0.385 0.000 1.314 158 F HN 0.499 nan 8.300 nan 0.000 0.454 159 T N 2.371 116.851 114.554 -0.123 0.000 2.864 159 T HA 0.496 4.846 4.350 -0.000 0.000 0.310 159 T C -2.837 171.968 174.700 0.175 0.000 1.040 159 T CA -1.236 60.853 62.100 -0.018 0.000 0.977 159 T CB 1.318 70.138 68.868 -0.080 0.000 0.976 159 T HN 0.307 nan 8.240 nan 0.000 0.459 160 P HA 0.224 nan 4.420 nan 0.000 0.266 160 P C -0.850 176.609 177.300 0.266 0.000 1.193 160 P CA -0.312 63.041 63.100 0.423 0.000 0.770 160 P CB 0.607 32.500 31.700 0.321 0.000 0.836 161 V N 1.645 121.704 119.914 0.242 0.000 2.932 161 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 161 V C -1.049 175.088 176.094 0.072 0.000 1.147 161 V CA -0.470 61.916 62.300 0.143 0.000 0.951 161 V CB 2.366 34.282 31.823 0.156 0.000 1.031 161 V HN 0.661 nan 8.190 nan 0.000 0.426 162 S N 6.865 122.595 115.700 0.050 0.000 2.454 162 S HA 0.802 5.272 4.470 -0.000 0.000 0.306 162 S C -0.811 173.802 174.600 0.022 0.000 1.100 162 S CA -0.665 57.547 58.200 0.020 0.000 1.087 162 S CB 1.349 64.564 63.200 0.026 0.000 1.019 162 S HN 0.671 nan 8.310 nan 0.000 0.480 163 I N 2.678 123.250 120.570 0.003 0.000 2.410 163 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 163 I C -0.614 175.512 176.117 0.016 0.000 1.009 163 I CA -0.786 60.525 61.300 0.019 0.000 1.111 163 I CB 1.540 39.551 38.000 0.018 0.000 1.262 163 I HN 0.560 nan 8.210 nan 0.000 0.443 164 D N 5.161 125.581 120.400 0.034 0.000 2.371 164 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 164 D C 0.133 176.451 176.300 0.031 0.000 1.218 164 D CA -0.164 53.857 54.000 0.035 0.000 0.945 164 D CB 0.676 41.501 40.800 0.041 0.000 1.137 164 D HN 0.447 nan 8.370 nan 0.000 0.464 165 E N 0.323 120.539 120.200 0.027 0.000 2.529 165 E HA -0.071 4.279 4.350 -0.000 0.000 0.259 165 E C 0.128 176.753 176.600 0.041 0.000 0.966 165 E CA 0.521 56.926 56.400 0.009 0.000 0.937 165 E CB 0.249 29.956 29.700 0.012 0.000 0.923 165 E HN 0.407 nan 8.360 nan 0.000 0.468 166 D N 1.294 121.705 120.400 0.019 0.000 2.978 166 D HA -0.204 4.436 4.640 -0.000 0.000 0.205 166 D C -0.609 175.905 176.300 0.357 0.000 1.093 166 D CA 1.586 55.719 54.000 0.222 0.000 1.006 166 D CB -0.416 40.528 40.800 0.240 0.000 1.116 166 D HN 0.572 nan 8.370 nan 0.000 0.419 167 E N -0.571 119.753 120.200 0.206 0.000 2.342 167 E HA 0.472 4.822 4.350 -0.000 0.000 0.257 167 E C -0.207 176.560 176.600 0.278 0.000 1.150 167 E CA -0.687 55.837 56.400 0.208 0.000 0.926 167 E CB 1.659 31.429 29.700 0.117 0.000 1.074 167 E HN -0.023 nan 8.360 nan 0.000 0.449 168 V N 0.935 120.976 119.914 0.212 0.000 2.444 168 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 168 V C 0.170 176.342 176.094 0.131 0.000 1.022 168 V CA -0.595 61.827 62.300 0.202 0.000 0.850 168 V CB 1.587 33.505 31.823 0.159 0.000 0.992 168 V HN 0.751 nan 8.190 nan 0.000 0.426 169 G N 2.162 111.037 108.800 0.125 0.000 2.533 169 G HA2 0.721 4.681 3.960 -0.000 0.000 0.304 169 G HA3 0.721 4.681 3.960 -0.000 0.000 0.304 169 G C -0.444 174.515 174.900 0.099 0.000 1.263 169 G CA -0.512 44.645 45.100 0.096 0.000 0.964 169 G HN 0.712 nan 8.290 nan 0.000 0.479 170 T N -1.665 112.932 114.554 0.073 0.000 2.794 170 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 170 T C -1.124 173.595 174.700 0.032 0.000 0.987 170 T CA -0.657 61.470 62.100 0.045 0.000 0.993 170 T CB 1.612 70.497 68.868 0.028 0.000 0.939 170 T HN 0.386 nan 8.240 nan 0.000 0.449 171 F N 4.354 124.125 119.950 -0.300 0.000 2.311 171 F HA 0.542 5.069 4.527 -0.000 0.000 0.371 171 F C -0.589 175.004 175.800 -0.344 0.000 1.083 171 F CA -1.441 56.331 58.000 -0.381 0.000 1.113 171 F CB 0.496 39.072 39.000 -0.706 0.000 1.349 171 F HN 0.492 nan 8.300 nan 0.000 0.470 172 V N 5.963 125.603 119.914 -0.456 0.000 2.555 172 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 172 V C 0.233 176.003 176.094 -0.541 0.000 1.044 172 V CA -0.049 62.039 62.300 -0.353 0.000 1.026 172 V CB 0.225 31.932 31.823 -0.192 0.000 0.981 172 V HN 0.989 nan 8.190 nan 0.000 0.480 173 C N 2.674 121.796 119.300 -0.297 0.000 3.285 173 C HA 1.028 5.488 4.460 -0.000 0.000 0.325 173 C C -0.088 174.942 174.990 0.067 0.000 1.304 173 C CA -0.055 58.868 59.018 -0.158 0.000 1.319 173 C CB 1.170 28.793 27.740 -0.194 0.000 1.640 173 C HN 1.319 nan 8.230 nan 0.000 0.477 174 G N 0.354 109.230 108.800 0.125 0.000 2.506 174 G HA2 0.784 4.744 3.960 -0.000 0.000 0.292 174 G HA3 0.784 4.744 3.960 -0.000 0.000 0.292 174 G C -1.476 173.525 174.900 0.168 0.000 1.425 174 G CA -0.245 44.979 45.100 0.207 0.000 0.788 174 G HN 1.142 nan 8.290 nan 0.000 0.490 175 T N 0.186 114.847 114.554 0.179 0.000 2.933 175 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 175 T C -0.814 173.731 174.700 -0.259 0.000 1.092 175 T CA -0.424 61.629 62.100 -0.079 0.000 1.008 175 T CB 1.981 70.751 68.868 -0.163 0.000 1.102 175 T HN 0.536 nan 8.240 nan 0.000 0.469 176 T N 2.805 117.146 114.554 -0.354 0.000 2.792 176 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 176 T C -0.832 173.653 174.700 -0.359 0.000 0.990 176 T CA -0.417 61.537 62.100 -0.244 0.000 0.960 176 T CB 0.272 69.076 68.868 -0.106 0.000 0.939 176 T HN 0.336 nan 8.240 nan 0.000 0.439 177 F N 0.435 120.457 119.950 0.119 0.000 2.432 177 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 177 F C 1.607 177.465 175.800 0.097 0.000 1.076 177 F CA -0.936 57.142 58.000 0.130 0.000 1.018 177 F CB 1.073 40.180 39.000 0.179 0.000 1.201 177 F HN 0.676 nan 8.300 nan 0.000 0.489 178 G N 0.593 109.561 108.800 0.280 0.000 2.598 178 G HA2 0.357 4.317 3.960 -0.000 0.000 0.215 178 G HA3 0.357 4.317 3.960 -0.000 0.000 0.215 178 G C 0.040 175.032 174.900 0.152 0.000 1.131 178 G CA 0.703 45.904 45.100 0.169 0.000 0.785 178 G HN 0.756 nan 8.290 nan 0.000 0.539 179 A N -0.548 122.387 122.820 0.193 0.000 2.539 179 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 179 A C -3.004 174.670 177.584 0.150 0.000 1.073 179 A CA -1.383 50.734 52.037 0.133 0.000 0.700 179 A CB 1.299 20.355 19.000 0.094 0.000 1.296 179 A HN -0.023 nan 8.150 nan 0.000 0.405 180 P HA 0.167 nan 4.420 nan 0.000 0.265 180 P C -0.453 176.902 177.300 0.092 0.000 1.193 180 P CA 0.087 63.258 63.100 0.119 0.000 0.765 180 P CB 0.244 31.992 31.700 0.081 0.000 0.823 181 I N 2.260 122.904 120.570 0.124 0.000 2.474 181 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 181 I C 0.689 176.828 176.117 0.037 0.000 1.048 181 I CA -0.286 61.019 61.300 0.008 0.000 1.383 181 I CB 0.387 38.318 38.000 -0.115 0.000 1.412 181 I HN 0.363 nan 8.210 nan 0.000 0.531 182 A N 4.414 127.226 122.820 -0.013 0.000 2.498 182 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 182 A C 0.447 178.014 177.584 -0.028 0.000 1.075 182 A CA -0.133 51.904 52.037 -0.000 0.000 0.714 182 A CB 1.463 20.464 19.000 0.002 0.000 1.299 182 A HN 0.753 nan 8.150 nan 0.000 0.407 183 A N 0.432 123.244 122.820 -0.013 0.000 2.119 183 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 183 A C 1.137 178.702 177.584 -0.032 0.000 1.153 183 A CA 1.464 53.487 52.037 -0.023 0.000 0.692 183 A CB -0.819 18.179 19.000 -0.003 0.000 0.799 183 A HN 0.873 nan 8.150 nan 0.000 0.458 184 T N 0.876 115.414 114.554 -0.026 0.000 2.933 184 T HA 0.307 4.657 4.350 -0.000 0.000 0.306 184 T C 1.085 175.760 174.700 -0.042 0.000 1.045 184 T CA 0.881 62.965 62.100 -0.027 0.000 1.143 184 T CB 0.337 69.193 68.868 -0.021 0.000 1.003 184 T HN 1.585 nan 8.240 nan 0.000 0.540 185 A N 2.615 125.412 122.820 -0.037 0.000 2.783 185 A HA -0.005 4.315 4.320 -0.000 0.000 0.292 185 A C 1.716 179.264 177.584 -0.060 0.000 1.495 185 A CA 1.247 53.259 52.037 -0.043 0.000 0.787 185 A CB -2.173 16.802 19.000 -0.043 0.000 1.017 185 A HN 2.563 nan 8.150 nan 0.000 0.516 186 G N -2.532 106.229 108.800 -0.065 0.000 2.203 186 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.263 186 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.263 186 G C 1.756 176.563 174.900 -0.154 0.000 1.012 186 G CA 1.191 46.235 45.100 -0.092 0.000 0.749 186 G HN 2.311 nan 8.290 nan 0.000 0.512 187 G N 0.207 108.923 108.800 -0.139 0.000 2.625 187 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 187 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 187 G C 1.055 175.800 174.900 -0.258 0.000 1.132 187 G CA 1.049 46.036 45.100 -0.187 0.000 0.782 187 G HN 1.069 nan 8.290 nan 0.000 0.538 188 N N -0.990 117.588 118.700 -0.203 0.000 2.204 188 N HA 0.273 5.013 4.740 -0.000 0.000 0.219 188 N C 0.017 175.477 175.510 -0.084 0.000 1.151 188 N CA -0.399 52.590 53.050 -0.102 0.000 0.867 188 N CB 0.226 38.683 38.487 -0.050 0.000 1.043 188 N HN 0.091 nan 8.380 nan 0.000 0.516 189 L N 1.132 122.138 121.223 -0.361 0.000 2.295 189 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 189 L C -1.050 175.474 176.870 -0.576 0.000 1.035 189 L CA -0.761 53.926 54.840 -0.255 0.000 0.806 189 L CB 0.665 42.619 42.059 -0.175 0.000 1.214 189 L HN 0.042 nan 8.230 nan 0.000 0.426 190 F N 0.113 120.053 119.950 -0.017 0.000 2.685 190 F HA 0.416 4.943 4.527 -0.000 0.000 0.315 190 F C -0.473 175.271 175.800 -0.094 0.000 1.126 190 F CA -0.969 57.012 58.000 -0.031 0.000 0.950 190 F CB 1.878 40.856 39.000 -0.037 0.000 1.360 190 F HN 0.304 nan 8.300 nan 0.000 0.469 191 D N 2.211 122.676 120.400 0.109 0.000 2.471 191 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 191 D C -0.997 175.180 176.300 -0.206 0.000 1.116 191 D CA -0.177 53.742 54.000 -0.134 0.000 0.853 191 D CB 2.138 42.828 40.800 -0.183 0.000 1.123 191 D HN 0.457 nan 8.370 nan 0.000 0.540 192 M N 3.438 122.870 119.600 -0.281 0.000 2.108 192 M HA 0.235 4.715 4.480 -0.000 0.000 0.354 192 M C -1.468 174.647 176.300 -0.308 0.000 1.229 192 M CA -0.399 54.772 55.300 -0.214 0.000 1.081 192 M CB 0.447 32.938 32.600 -0.181 0.000 1.606 192 M HN 0.221 nan 8.290 nan 0.000 0.467 193 Y N 4.506 124.791 120.300 -0.024 0.000 2.335 193 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 193 Y C -0.067 175.823 175.900 -0.016 0.000 0.987 193 Y CA -0.736 57.349 58.100 -0.026 0.000 1.140 193 Y CB 1.279 39.727 38.460 -0.020 0.000 1.173 193 Y HN 0.498 nan 8.280 nan 0.000 0.486 194 V N 0.622 120.578 119.914 0.070 0.000 2.417 194 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 194 V C -0.704 175.373 176.094 -0.028 0.000 1.024 194 V CA -0.885 61.413 62.300 -0.004 0.000 0.861 194 V CB 1.128 32.937 31.823 -0.024 0.000 0.985 194 V HN 0.807 nan 8.190 nan 0.000 0.436 195 H N 3.974 122.947 119.070 -0.161 0.000 2.742 195 H HA 0.673 5.229 4.556 -0.000 0.000 0.302 195 H C -0.652 174.565 175.328 -0.185 0.000 1.069 195 H CA 0.048 56.014 56.048 -0.136 0.000 1.446 195 H CB 1.272 30.964 29.762 -0.117 0.000 1.462 195 H HN 0.734 nan 8.280 nan 0.000 0.499 196 V N 5.667 125.227 119.914 -0.590 0.000 2.495 196 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 196 V C -0.147 175.603 176.094 -0.574 0.000 1.031 196 V CA -0.609 61.397 62.300 -0.490 0.000 0.871 196 V CB 1.922 33.546 31.823 -0.332 0.000 0.988 196 V HN 0.943 nan 8.190 nan 0.000 0.432 197 T N 2.703 116.992 114.554 -0.441 0.000 2.923 197 T HA 0.408 4.758 4.350 -0.000 0.000 0.311 197 T C -0.267 174.272 174.700 -0.268 0.000 1.183 197 T CA -0.287 61.637 62.100 -0.294 0.000 1.020 197 T CB 1.508 70.289 68.868 -0.145 0.000 1.165 197 T HN 0.476 nan 8.240 nan 0.000 0.482 198 Y N 0.948 121.207 120.300 -0.067 0.000 2.466 198 Y HA 0.041 4.591 4.550 -0.000 0.000 0.272 198 Y C 2.577 178.464 175.900 -0.022 0.000 1.169 198 Y CA 0.186 58.259 58.100 -0.045 0.000 1.285 198 Y CB 0.225 38.658 38.460 -0.045 0.000 1.078 198 Y HN 0.756 nan 8.280 nan 0.000 0.523 199 S N -0.005 115.755 115.700 0.101 0.000 2.500 199 S HA 0.207 4.677 4.470 -0.000 0.000 0.210 199 S C 1.252 175.889 174.600 0.063 0.000 1.101 199 S CA 0.481 58.727 58.200 0.077 0.000 1.272 199 S CB -1.072 62.167 63.200 0.065 0.000 1.071 199 S HN 0.583 nan 8.310 nan 0.000 0.397 200 G N -0.612 108.217 108.800 0.047 0.000 2.911 200 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 200 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 200 G C -0.516 174.409 174.900 0.042 0.000 1.136 200 G CA -0.423 44.701 45.100 0.041 0.000 0.764 200 G HN 0.873 nan 8.290 nan 0.000 0.626 201 T N 0.000 114.578 114.554 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 0.040 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658