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_C 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 0.000 174.671 174.700 -0.048 0.000 1.109 32 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 32 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 33 V N 2.351 122.237 119.914 -0.048 0.000 2.407 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 33 V C 2.677 178.728 176.094 -0.071 0.000 1.055 33 V CA 2.422 64.684 62.300 -0.064 0.000 1.049 33 V CB -0.738 31.056 31.823 -0.047 0.000 0.662 33 V HN 1.006 nan 8.190 nan 0.000 0.455 34 T N -0.118 114.406 114.554 -0.051 0.000 2.684 34 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 34 T C 1.890 176.558 174.700 -0.053 0.000 1.036 34 T CA 1.635 63.708 62.100 -0.045 0.000 1.148 34 T CB -0.232 68.618 68.868 -0.031 0.000 0.863 34 T HN 0.488 nan 8.240 nan 0.000 0.436 35 K N 0.313 120.681 120.400 -0.053 0.000 2.217 35 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 35 K C 2.488 179.041 176.600 -0.079 0.000 1.051 35 K CA 0.963 57.219 56.287 -0.051 0.000 0.952 35 K CB -0.143 32.335 32.500 -0.037 0.000 0.736 35 K HN 0.246 nan 8.250 nan 0.000 0.453 36 T N 1.819 116.300 114.554 -0.122 0.000 2.812 36 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 36 T C 1.875 176.376 174.700 -0.332 0.000 1.042 36 T CA 0.835 62.800 62.100 -0.225 0.000 1.140 36 T CB -0.056 68.658 68.868 -0.257 0.000 0.870 36 T HN 0.125 nan 8.240 nan 0.000 0.445 37 I N 0.987 121.423 120.570 -0.222 0.000 2.315 37 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 37 I C 2.534 178.620 176.117 -0.051 0.000 1.117 37 I CA 1.301 62.514 61.300 -0.145 0.000 1.404 37 I CB -0.366 37.590 38.000 -0.075 0.000 1.071 37 I HN 0.340 nan 8.210 nan 0.000 0.419 38 E N 0.282 120.453 120.200 -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 1.695 58.084 56.400 -0.018 0.000 0.806 38 E CB -0.117 29.569 29.700 -0.022 0.000 0.750 38 E HN 0.447 nan 8.360 nan 0.000 0.458 39 T N 0.287 114.840 114.554 -0.003 0.000 2.708 39 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 39 T C 1.546 176.330 174.700 0.139 0.000 1.037 39 T CA 1.288 63.416 62.100 0.046 0.000 1.146 39 T CB -0.273 68.616 68.868 0.036 0.000 0.865 39 T HN 0.190 nan 8.240 nan 0.000 0.435 40 H N 1.136 120.198 119.070 -0.013 0.000 2.352 40 H HA -0.022 4.534 4.556 0.000 0.000 0.299 40 H C 2.627 177.943 175.328 -0.020 0.000 1.097 40 H CA 1.474 57.514 56.048 -0.014 0.000 1.311 40 H CB -1.019 28.735 29.762 -0.013 0.000 1.377 40 H HN 0.264 nan 8.280 nan 0.000 0.504 41 T N 0.877 115.496 114.554 0.109 0.000 2.684 41 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 41 T C 1.527 176.229 174.700 0.005 0.000 1.036 41 T CA 1.663 63.783 62.100 0.033 0.000 1.148 41 T CB -0.228 68.645 68.868 0.009 0.000 0.863 41 T HN 0.408 nan 8.240 nan 0.000 0.436 42 D N 1.023 121.431 120.400 0.014 0.000 2.117 42 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 42 D C 2.155 178.454 176.300 -0.000 0.000 0.982 42 D CA 0.840 54.839 54.000 -0.002 0.000 0.828 42 D CB -0.416 40.388 40.800 0.007 0.000 0.967 42 D HN 0.268 nan 8.370 nan 0.000 0.464 43 N N 0.793 119.504 118.700 0.018 0.000 2.188 43 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 43 N C 2.115 177.615 175.510 -0.018 0.000 1.018 43 N CA 0.329 53.381 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 0.290 nan 8.380 nan 0.000 0.426 44 I N 1.189 121.743 120.570 -0.027 0.000 2.226 44 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 44 I C 2.446 178.540 176.117 -0.040 0.000 1.100 44 I CA 1.003 62.279 61.300 -0.039 0.000 1.374 44 I CB -0.155 37.822 38.000 -0.038 0.000 1.057 44 I HN 0.212 nan 8.210 nan 0.000 0.413 45 E N 0.781 120.947 120.200 -0.057 0.000 2.051 45 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 45 E C 2.136 178.709 176.600 -0.045 0.000 0.991 45 E CA 2.176 58.513 56.400 -0.107 0.000 0.799 45 E CB 0.010 29.623 29.700 -0.145 0.000 0.748 45 E HN 0.552 nan 8.360 nan 0.000 0.449 46 T N -0.869 113.682 114.554 -0.005 0.000 2.881 46 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 46 T C 1.455 176.187 174.700 0.054 0.000 1.068 46 T CA 1.138 63.263 62.100 0.043 0.000 1.131 46 T CB -0.256 68.631 68.868 0.032 0.000 0.871 46 T HN 0.026 nan 8.240 nan 0.000 0.479 47 N N 0.737 119.453 118.700 0.028 0.000 2.461 47 N HA 0.224 4.964 4.740 -0.000 0.000 0.188 47 N C 0.096 175.632 175.510 0.044 0.000 1.134 47 N CA 0.130 53.197 53.050 0.029 0.000 0.878 47 N CB -0.389 38.101 38.487 0.004 0.000 0.972 47 N HN 0.570 nan 8.380 nan 0.000 0.456 48 M N 1.168 120.809 119.600 0.068 0.000 2.292 48 M HA 0.058 4.538 4.480 -0.000 0.000 0.342 48 M C -0.541 175.814 176.300 0.092 0.000 1.538 48 M CA 0.597 55.955 55.300 0.097 0.000 1.163 48 M CB 0.349 33.045 32.600 0.161 0.000 1.823 48 M HN -0.174 nan 8.290 nan 0.000 0.462 49 D N 2.567 122.991 120.400 0.040 0.000 2.433 49 D HA 0.585 5.225 4.640 -0.000 0.000 0.236 49 D C -0.962 175.316 176.300 -0.036 0.000 1.026 49 D CA -0.289 53.704 54.000 -0.012 0.000 0.884 49 D CB 2.205 43.048 40.800 0.072 0.000 1.384 49 D HN 0.427 nan 8.370 nan 0.000 0.477 50 E N 0.795 120.914 120.200 -0.135 0.000 2.451 50 E HA 0.214 4.564 4.350 -0.000 0.000 0.295 50 E C -1.800 174.764 176.600 -0.061 0.000 0.966 50 E CA -0.593 55.768 56.400 -0.065 0.000 0.808 50 E CB 0.826 30.497 29.700 -0.049 0.000 1.242 50 E HN 0.080 nan 8.360 nan 0.000 0.412 51 N N 4.381 123.113 118.700 0.053 0.000 2.589 51 N HA 0.250 4.990 4.740 -0.000 0.000 0.232 51 N C -0.981 174.592 175.510 0.106 0.000 1.015 51 N CA -0.519 52.604 53.050 0.121 0.000 0.931 51 N CB 0.672 39.255 38.487 0.160 0.000 1.150 51 N HN 0.383 nan 8.380 nan 0.000 0.512 52 L N 1.851 123.096 121.223 0.037 0.000 2.410 52 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 52 L C 0.974 177.779 176.870 -0.109 0.000 1.144 52 L CA 0.253 55.081 54.840 -0.020 0.000 0.863 52 L CB 0.209 42.259 42.059 -0.014 0.000 1.140 52 L HN 0.261 nan 8.230 nan 0.000 0.463 53 R N 5.376 125.728 120.500 -0.246 0.000 2.207 53 R HA 0.515 4.855 4.340 -0.000 0.000 0.334 53 R C -1.138 174.903 176.300 -0.433 0.000 1.013 53 R CA -0.388 55.401 56.100 -0.517 0.000 0.858 53 R CB 0.377 30.375 30.300 -0.504 0.000 1.094 53 R HN 0.616 nan 8.270 nan 0.000 0.457 54 I N 7.681 128.019 120.570 -0.388 0.000 2.382 54 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 54 I C -2.011 173.976 176.117 -0.218 0.000 1.007 54 I CA -2.512 58.639 61.300 -0.250 0.000 1.142 54 I CB 2.012 39.895 38.000 -0.194 0.000 1.289 54 I HN 0.437 nan 8.210 nan 0.000 0.453 55 P HA 0.160 nan 4.420 nan 0.000 0.271 55 P C -0.677 176.599 177.300 -0.039 0.000 1.216 55 P CA 0.060 63.097 63.100 -0.105 0.000 0.771 55 P CB 1.754 33.403 31.700 -0.085 0.000 0.864 56 V N 3.099 123.020 119.914 0.011 0.000 3.078 56 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 56 V C 0.037 176.247 176.094 0.193 0.000 1.138 56 V CA -0.476 61.878 62.300 0.090 0.000 1.007 56 V CB 2.585 34.433 31.823 0.042 0.000 1.045 56 V HN 0.484 nan 8.190 nan 0.000 0.432 57 T N 2.348 117.046 114.554 0.239 0.000 2.809 57 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 57 T C -0.094 174.774 174.700 0.281 0.000 0.992 57 T CA -0.189 62.050 62.100 0.232 0.000 0.957 57 T CB 1.422 70.368 68.868 0.130 0.000 0.942 57 T HN 0.969 nan 8.240 nan 0.000 0.439 58 A N 3.241 126.195 122.820 0.225 0.000 2.457 58 A HA 0.297 4.617 4.320 -0.000 0.000 0.298 58 A C 0.474 177.983 177.584 -0.125 0.000 1.288 58 A CA -0.350 51.542 52.037 -0.241 0.000 0.956 58 A CB -0.279 18.190 19.000 -0.886 0.000 1.135 58 A HN 0.852 nan 8.150 nan 0.000 0.535 59 E N 3.395 123.659 120.200 0.106 0.000 2.104 59 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 59 E C -0.403 176.360 176.600 0.272 0.000 1.127 59 E CA -0.418 56.083 56.400 0.169 0.000 0.897 59 E CB 0.395 30.206 29.700 0.186 0.000 1.043 59 E HN 0.466 nan 8.360 nan 0.000 0.410 60 V N 4.825 124.857 119.914 0.197 0.000 2.625 60 V HA -0.016 4.104 4.120 -0.000 0.000 0.305 60 V C 1.519 177.715 176.094 0.171 0.000 1.055 60 V CA 1.765 64.199 62.300 0.222 0.000 1.209 60 V CB 0.409 32.307 31.823 0.125 0.000 0.877 60 V HN 1.096 nan 8.190 nan 0.000 0.489 61 G N 3.984 112.869 108.800 0.141 0.000 2.159 61 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 61 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 61 G C 0.836 175.760 174.900 0.041 0.000 0.977 61 G CA 0.957 46.090 45.100 0.056 0.000 0.652 61 G HN 1.334 nan 8.290 nan 0.000 0.531 62 S N -1.408 114.341 115.700 0.082 0.000 2.524 62 S HA 0.454 4.924 4.470 -0.000 0.000 0.222 62 S C 2.173 176.732 174.600 -0.068 0.000 1.040 62 S CA 1.422 59.680 58.200 0.097 0.000 0.915 62 S CB 0.553 63.893 63.200 0.234 0.000 0.831 62 S HN 2.269 nan 8.310 nan 0.000 0.492 63 G N 0.385 109.028 108.800 -0.261 0.000 2.155 63 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 63 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 63 G C -0.188 174.389 174.900 -0.539 0.000 0.983 63 G CA 0.656 45.369 45.100 -0.645 0.000 0.676 63 G HN 0.624 nan 8.290 nan 0.000 0.528 64 Y N -1.469 118.904 120.300 0.120 0.000 2.512 64 Y HA 0.650 5.200 4.550 0.000 0.000 0.348 64 Y C 0.215 176.223 175.900 0.180 0.000 0.990 64 Y CA -1.305 56.879 58.100 0.140 0.000 1.033 64 Y CB 1.482 40.018 38.460 0.127 0.000 1.259 64 Y HN 0.026 nan 8.280 nan 0.000 0.461 65 F N 3.643 123.860 119.950 0.445 0.000 2.411 65 F HA 0.353 4.880 4.527 -0.000 0.000 0.355 65 F C 0.084 176.018 175.800 0.223 0.000 1.117 65 F CA -0.763 57.393 58.000 0.260 0.000 1.139 65 F CB 0.698 39.824 39.000 0.210 0.000 1.120 65 F HN 0.157 nan 8.300 nan 0.000 0.493 66 K N 6.108 126.718 120.400 0.351 0.000 2.156 66 K HA 0.514 4.834 4.320 -0.000 0.000 0.271 66 K C -0.379 176.320 176.600 0.165 0.000 0.995 66 K CA -0.471 55.946 56.287 0.216 0.000 0.890 66 K CB 1.916 34.512 32.500 0.160 0.000 1.073 66 K HN 0.702 nan 8.250 nan 0.000 0.454 67 M N -0.616 119.053 119.600 0.114 0.000 2.535 67 M HA 0.450 4.930 4.480 -0.000 0.000 0.314 67 M C -0.433 175.895 176.300 0.047 0.000 1.153 67 M CA -0.716 54.624 55.300 0.067 0.000 0.924 67 M CB 1.768 34.389 32.600 0.036 0.000 1.710 67 M HN 0.123 nan 8.290 nan 0.000 0.451 68 T N 0.850 115.424 114.554 0.034 0.000 2.837 68 T HA 0.253 4.603 4.350 -0.000 0.000 0.285 68 T C -0.678 174.038 174.700 0.027 0.000 0.984 68 T CA -0.339 61.779 62.100 0.029 0.000 1.049 68 T CB 0.803 69.687 68.868 0.025 0.000 0.947 68 T HN 0.600 nan 8.240 nan 0.000 0.472 69 D N 1.997 122.411 120.400 0.023 0.000 2.531 69 D HA 0.314 4.954 4.640 -0.000 0.000 0.239 69 D C -0.319 175.999 176.300 0.031 0.000 1.144 69 D CA 0.749 54.761 54.000 0.020 0.000 0.869 69 D CB 0.344 41.153 40.800 0.014 0.000 1.160 69 D HN 0.154 nan 8.370 nan 0.000 0.484 70 V N 0.980 120.919 119.914 0.041 0.000 3.216 70 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 70 V C -0.581 175.544 176.094 0.051 0.000 1.286 70 V CA -0.949 61.397 62.300 0.077 0.000 1.048 70 V CB 2.370 34.281 31.823 0.147 0.000 1.081 70 V HN 0.437 nan 8.190 nan 0.000 0.442 71 S N 1.870 117.611 115.700 0.069 0.000 2.672 71 S HA 0.905 5.375 4.470 -0.000 0.000 0.291 71 S C -1.262 173.381 174.600 0.072 0.000 1.145 71 S CA -0.451 57.730 58.200 -0.032 0.000 1.013 71 S CB 0.844 64.027 63.200 -0.028 0.000 1.017 71 S HN 1.007 nan 8.310 nan 0.000 0.487 72 F N 1.036 120.971 119.950 -0.026 0.000 2.685 72 F HA 0.721 5.248 4.527 0.000 0.000 0.315 72 F C -1.166 174.620 175.800 -0.024 0.000 1.126 72 F CA -1.075 56.909 58.000 -0.026 0.000 0.950 72 F CB 0.896 39.875 39.000 -0.035 0.000 1.360 72 F HN 0.267 nan 8.300 nan 0.000 0.469 73 D N 1.285 121.839 120.400 0.257 0.000 2.375 73 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 73 D C -1.255 175.166 176.300 0.202 0.000 1.061 73 D CA -0.198 53.884 54.000 0.138 0.000 0.834 73 D CB 2.199 43.040 40.800 0.067 0.000 1.247 73 D HN 0.620 nan 8.370 nan 0.000 0.489 74 S N 1.491 117.284 115.700 0.155 0.000 2.451 74 S HA 0.145 4.615 4.470 -0.000 0.000 0.301 74 S C 0.677 175.316 174.600 0.066 0.000 1.116 74 S CA -0.621 57.658 58.200 0.132 0.000 1.093 74 S CB 1.249 64.538 63.200 0.149 0.000 1.017 74 S HN 0.158 nan 8.310 nan 0.000 0.482 75 D N 3.432 123.861 120.400 0.049 0.000 2.221 75 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 75 D C 1.472 177.787 176.300 0.025 0.000 0.982 75 D CA 1.457 55.474 54.000 0.028 0.000 0.857 75 D CB 0.006 40.818 40.800 0.020 0.000 0.934 75 D HN 0.617 nan 8.370 nan 0.000 0.475 76 T N -0.094 114.481 114.554 0.036 0.000 2.925 76 T HA 0.140 4.490 4.350 -0.000 0.000 0.245 76 T C 2.026 176.762 174.700 0.061 0.000 1.025 76 T CA 0.174 62.299 62.100 0.041 0.000 1.149 76 T CB 0.164 69.060 68.868 0.047 0.000 0.866 76 T HN 0.054 nan 8.240 nan 0.000 0.437 77 L N 0.434 121.698 121.223 0.067 0.000 2.509 77 L HA 0.323 4.663 4.340 -0.000 0.000 0.222 77 L C 1.632 178.517 176.870 0.024 0.000 1.123 77 L CA 0.154 55.038 54.840 0.074 0.000 0.856 77 L CB -0.715 41.369 42.059 0.041 0.000 0.985 77 L HN 0.517 nan 8.230 nan 0.000 0.456 78 G N 0.745 109.552 108.800 0.012 0.000 2.499 78 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 78 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 78 G C -0.411 174.459 174.900 -0.051 0.000 1.251 78 G CA -0.596 44.493 45.100 -0.018 0.000 0.917 78 G HN 0.156 nan 8.290 nan 0.000 0.580 79 K N 0.486 120.836 120.400 -0.083 0.000 2.312 79 K HA 0.533 4.853 4.320 -0.000 0.000 0.287 79 K C -0.071 176.389 176.600 -0.233 0.000 1.062 79 K CA 0.145 56.350 56.287 -0.137 0.000 0.934 79 K CB 0.701 33.144 32.500 -0.095 0.000 1.027 79 K HN 0.392 nan 8.250 nan 0.000 0.478 80 I N 3.217 123.516 120.570 -0.452 0.000 2.433 80 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 80 I C -0.399 175.326 176.117 -0.653 0.000 1.001 80 I CA -0.837 60.096 61.300 -0.611 0.000 1.119 80 I CB 1.751 39.190 38.000 -0.935 0.000 1.289 80 I HN 0.357 nan 8.210 nan 0.000 0.438 81 K N 6.675 126.863 120.400 -0.353 0.000 2.471 81 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 81 K C -1.134 175.388 176.600 -0.129 0.000 0.938 81 K CA -0.594 55.562 56.287 -0.218 0.000 0.796 81 K CB 2.781 35.219 32.500 -0.103 0.000 1.161 81 K HN 0.480 nan 8.250 nan 0.000 0.425 82 I N 3.670 124.189 120.570 -0.086 0.000 2.325 82 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 82 I C -0.078 176.030 176.117 -0.014 0.000 1.019 82 I CA -0.575 60.700 61.300 -0.041 0.000 1.302 82 I CB 0.634 38.627 38.000 -0.012 0.000 1.401 82 I HN 0.290 nan 8.210 nan 0.000 0.485 83 R N 5.482 125.981 120.500 -0.002 0.000 2.468 83 R HA 0.342 4.681 4.340 -0.000 0.000 0.302 83 R C -0.801 175.507 176.300 0.013 0.000 1.041 83 R CA -0.785 55.319 56.100 0.006 0.000 0.899 83 R CB 1.236 31.540 30.300 0.006 0.000 1.167 83 R HN 0.565 nan 8.270 nan 0.000 0.483 84 N N 0.257 118.964 118.700 0.012 0.000 2.508 84 N HA 0.063 4.803 4.740 -0.000 0.000 0.264 84 N C 1.088 176.602 175.510 0.006 0.000 1.216 84 N CA 1.268 54.326 53.050 0.013 0.000 0.943 84 N CB 0.952 39.446 38.487 0.012 0.000 1.113 84 N HN 0.786 nan 8.380 nan 0.000 0.447 85 G N 0.615 109.417 108.800 0.003 0.000 2.187 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 85 G C -0.145 174.751 174.900 -0.006 0.000 1.000 85 G CA 0.407 45.505 45.100 -0.004 0.000 0.718 85 G HN 0.433 nan 8.290 nan 0.000 0.519 86 K N 0.993 121.392 120.400 -0.003 0.000 2.172 86 K HA 0.552 4.872 4.320 -0.000 0.000 0.276 86 K C 0.892 177.482 176.600 -0.017 0.000 1.013 86 K CA 0.138 56.416 56.287 -0.015 0.000 0.913 86 K CB 1.591 34.080 32.500 -0.017 0.000 1.055 86 K HN 0.522 nan 8.250 nan 0.000 0.461 87 S N 0.717 116.398 115.700 -0.032 0.000 2.645 87 S HA 0.124 4.594 4.470 -0.000 0.000 0.266 87 S C 0.585 175.151 174.600 -0.056 0.000 1.258 87 S CA -0.422 57.758 58.200 -0.034 0.000 0.990 87 S CB 0.788 63.965 63.200 -0.038 0.000 0.967 87 S HN 0.423 nan 8.310 nan 0.000 0.556 88 D N 1.450 121.819 120.400 -0.052 0.000 2.116 88 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 88 D C 2.208 178.403 176.300 -0.174 0.000 0.998 88 D CA 2.055 56.005 54.000 -0.084 0.000 0.836 88 D CB -0.875 39.895 40.800 -0.049 0.000 0.951 88 D HN 0.705 nan 8.370 nan 0.000 0.449 89 A N 0.559 123.293 122.820 -0.143 0.000 1.902 89 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 89 A C 2.101 179.559 177.584 -0.210 0.000 1.181 89 A CA 1.663 53.595 52.037 -0.174 0.000 0.623 89 A CB -0.672 18.262 19.000 -0.110 0.000 0.818 89 A HN 0.260 nan 8.150 nan 0.000 0.443 90 Q N -0.981 118.727 119.800 -0.153 0.000 2.124 90 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 90 Q C 2.182 178.070 176.000 -0.187 0.000 0.977 90 Q CA 1.576 57.295 55.803 -0.139 0.000 0.850 90 Q CB -0.317 28.371 28.738 -0.083 0.000 0.901 90 Q HN 0.725 nan 8.270 nan 0.000 0.429 91 M N 0.549 120.019 119.600 -0.216 0.000 2.108 91 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 91 M C 2.176 178.152 176.300 -0.540 0.000 1.066 91 M CA 1.420 56.582 55.300 -0.230 0.000 1.107 91 M CB -0.262 32.248 32.600 -0.151 0.000 1.356 91 M HN 0.003 nan 8.290 nan 0.000 0.406 92 K N 0.582 120.411 120.400 -0.951 0.000 2.515 92 K HA -0.127 4.193 4.320 -0.000 0.000 0.196 92 K C 1.169 177.350 176.600 -0.698 0.000 1.038 92 K CA 0.940 56.288 56.287 -1.564 0.000 0.967 92 K CB 0.133 31.933 32.500 -1.166 0.000 0.780 92 K HN 0.416 nan 8.250 nan 0.000 0.483 93 E N 0.163 120.147 120.200 -0.361 0.000 2.385 93 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 93 E C -0.167 176.398 176.600 -0.057 0.000 1.013 93 E CA -0.002 56.305 56.400 -0.155 0.000 0.866 93 E CB 0.331 29.962 29.700 -0.115 0.000 0.832 93 E HN 0.177 nan 8.360 nan 0.000 0.500 94 E N 1.572 121.750 120.200 -0.036 0.000 2.373 94 E HA -0.018 4.332 4.350 -0.000 0.000 0.267 94 E C -0.864 175.832 176.600 0.161 0.000 1.032 94 E CA 0.027 56.467 56.400 0.067 0.000 0.889 94 E CB 0.764 30.519 29.700 0.093 0.000 0.984 94 E HN -0.130 nan 8.360 nan 0.000 0.425 95 D N 2.141 122.600 120.400 0.098 0.000 2.468 95 D HA 0.503 5.143 4.640 -0.000 0.000 0.218 95 D C -1.400 174.937 176.300 0.061 0.000 1.155 95 D CA -0.044 54.009 54.000 0.089 0.000 0.924 95 D CB -0.107 40.719 40.800 0.045 0.000 1.029 95 D HN 0.453 nan 8.370 nan 0.000 0.515 96 A N 2.941 125.809 122.820 0.079 0.000 2.586 96 A HA 0.311 4.631 4.320 -0.000 0.000 0.290 96 A C 0.217 177.749 177.584 -0.087 0.000 1.086 96 A CA -0.704 51.327 52.037 -0.010 0.000 0.665 96 A CB 0.998 19.986 19.000 -0.020 0.000 1.279 96 A HN 0.320 nan 8.150 nan 0.000 0.423 97 D N -0.373 119.947 120.400 -0.133 0.000 2.183 97 D HA 0.139 4.779 4.640 -0.000 0.000 0.205 97 D C 0.073 176.217 176.300 -0.260 0.000 0.962 97 D CA 1.448 55.334 54.000 -0.189 0.000 0.849 97 D CB 0.228 40.957 40.800 -0.119 0.000 0.978 97 D HN 0.389 nan 8.370 nan 0.000 0.488 98 L N 0.802 121.911 121.223 -0.189 0.000 2.431 98 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 98 L C -0.958 175.872 176.870 -0.066 0.000 0.978 98 L CA -0.754 53.991 54.840 -0.159 0.000 0.822 98 L CB 3.230 45.204 42.059 -0.142 0.000 1.310 98 L HN -0.358 nan 8.230 nan 0.000 0.409 99 V N 3.969 123.923 119.914 0.067 0.000 2.495 99 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 99 V C -0.186 175.965 176.094 0.095 0.000 1.031 99 V CA -0.346 62.024 62.300 0.116 0.000 0.871 99 V CB 2.308 34.300 31.823 0.282 0.000 0.988 99 V HN 0.500 nan 8.190 nan 0.000 0.432 100 I N 3.633 124.213 120.570 0.017 0.000 2.406 100 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 100 I C -0.239 175.899 176.117 0.034 0.000 0.999 100 I CA -0.090 61.212 61.300 0.004 0.000 1.124 100 I CB 2.094 39.982 38.000 -0.188 0.000 1.289 100 I HN 0.532 nan 8.210 nan 0.000 0.441 101 T N 7.166 121.793 114.554 0.121 0.000 2.890 101 T HA 0.353 4.703 4.350 -0.000 0.000 0.295 101 T C -2.594 172.211 174.700 0.176 0.000 0.993 101 T CA -1.251 60.915 62.100 0.110 0.000 0.979 101 T CB 1.774 70.696 68.868 0.089 0.000 0.967 101 T HN 0.319 nan 8.240 nan 0.000 0.441 102 P HA 0.258 nan 4.420 nan 0.000 0.269 102 P C -0.893 176.471 177.300 0.107 0.000 1.209 102 P CA -0.310 62.903 63.100 0.190 0.000 0.776 102 P CB 0.823 32.603 31.700 0.133 0.000 0.876 103 V N 3.356 123.333 119.914 0.104 0.000 2.444 103 V HA 0.156 4.276 4.120 -0.000 0.000 0.294 103 V C 0.589 176.654 176.094 -0.049 0.000 1.022 103 V CA -0.403 61.917 62.300 0.033 0.000 0.850 103 V CB 1.580 33.444 31.823 0.069 0.000 0.992 103 V HN 0.450 nan 8.190 nan 0.000 0.426 104 E N 4.070 124.165 120.200 -0.175 0.000 2.122 104 E HA 0.234 4.584 4.350 -0.000 0.000 0.288 104 E C 1.012 177.606 176.600 -0.010 0.000 1.260 104 E CA -0.002 56.167 56.400 -0.385 0.000 1.344 104 E CB 1.049 30.448 29.700 -0.501 0.000 1.337 104 E HN 0.861 nan 8.360 nan 0.000 0.484 105 G N 1.223 110.090 108.800 0.112 0.000 3.393 105 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.255 105 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.255 105 G C 0.857 175.842 174.900 0.143 0.000 1.097 105 G CA -0.711 44.456 45.100 0.110 0.000 0.780 105 G HN 0.325 nan 8.290 nan 0.000 0.540 106 R N -0.383 120.270 120.500 0.254 0.000 3.251 106 R HA -0.250 4.090 4.340 -0.000 0.000 0.249 106 R C 1.403 177.734 176.300 0.050 0.000 0.949 106 R CA 0.751 56.926 56.100 0.125 0.000 0.645 106 R CB -1.660 28.682 30.300 0.071 0.000 1.065 106 R HN 0.383 nan 8.270 nan 0.000 0.452 107 A N -0.311 122.546 122.820 0.062 0.000 2.206 107 A HA 0.187 4.507 4.320 -0.000 0.000 0.211 107 A C 0.297 177.869 177.584 -0.020 0.000 1.158 107 A CA 0.520 52.566 52.037 0.015 0.000 0.761 107 A CB 0.280 19.288 19.000 0.013 0.000 0.801 107 A HN 0.187 nan 8.150 nan 0.000 0.473 108 L N -0.250 120.951 121.223 -0.036 0.000 2.362 108 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 108 L C 0.002 176.812 176.870 -0.101 0.000 0.998 108 L CA -0.642 54.154 54.840 -0.073 0.000 0.820 108 L CB 1.779 43.788 42.059 -0.084 0.000 1.270 108 L HN 0.360 nan 8.230 nan 0.000 0.415 109 E N 3.315 123.460 120.200 -0.091 0.000 2.290 109 E HA 0.495 4.845 4.350 -0.000 0.000 0.277 109 E C -1.530 174.994 176.600 -0.128 0.000 1.035 109 E CA -0.104 56.239 56.400 -0.095 0.000 0.873 109 E CB 0.799 30.455 29.700 -0.073 0.000 1.029 109 E HN 0.433 nan 8.360 nan 0.000 0.419 110 V N 3.286 123.110 119.914 -0.151 0.000 3.048 110 V HA 0.192 4.312 4.120 -0.000 0.000 0.303 110 V C -0.534 175.460 176.094 -0.167 0.000 1.214 110 V CA -0.956 61.231 62.300 -0.187 0.000 0.984 110 V CB 2.535 34.185 31.823 -0.289 0.000 1.054 110 V HN 0.704 nan 8.190 nan 0.000 0.430 111 T N 2.238 116.698 114.554 -0.157 0.000 3.016 111 T HA 0.211 4.561 4.350 -0.000 0.000 0.335 111 T C 1.206 175.811 174.700 -0.159 0.000 1.176 111 T CA -0.068 61.957 62.100 -0.125 0.000 0.987 111 T CB 1.045 69.859 68.868 -0.090 0.000 1.073 111 T HN 0.444 nan 8.240 nan 0.000 0.547 112 V N 3.421 123.232 119.914 -0.170 0.000 2.311 112 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 112 V C 2.588 178.597 176.094 -0.142 0.000 1.077 112 V CA 2.646 64.832 62.300 -0.190 0.000 1.067 112 V CB -0.763 30.982 31.823 -0.131 0.000 0.659 112 V HN 0.943 nan 8.190 nan 0.000 0.451 113 G N -1.935 106.813 108.800 -0.088 0.000 2.509 113 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 113 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 113 G C 1.379 176.252 174.900 -0.045 0.000 1.124 113 G CA 0.490 45.560 45.100 -0.051 0.000 0.776 113 G HN 0.605 nan 8.290 nan 0.000 0.547 114 Q N -0.221 119.536 119.800 -0.071 0.000 2.245 114 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 114 Q C 0.525 176.508 176.000 -0.028 0.000 0.955 114 Q CA 0.157 55.932 55.803 -0.046 0.000 0.870 114 Q CB 0.095 28.800 28.738 -0.055 0.000 0.945 114 Q HN 0.354 nan 8.270 nan 0.000 0.461 115 N N -0.017 118.625 118.700 -0.098 0.000 2.721 115 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 115 N C 0.181 175.774 175.510 0.140 0.000 1.072 115 N CA 0.669 53.702 53.050 -0.027 0.000 0.710 115 N CB -1.129 37.466 38.487 0.179 0.000 0.993 115 N HN 0.325 nan 8.380 nan 0.000 0.547 116 L N -1.372 119.854 121.223 0.004 0.000 2.467 116 L HA 0.106 4.446 4.340 -0.000 0.000 0.213 116 L C 0.588 177.573 176.870 0.192 0.000 1.053 116 L CA 0.868 55.811 54.840 0.170 0.000 0.847 116 L CB 0.338 42.442 42.059 0.075 0.000 1.075 116 L HN -0.027 nan 8.230 nan 0.000 0.479 117 T N 0.460 114.935 114.554 -0.133 0.000 2.792 117 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 117 T C -1.022 173.385 174.700 -0.488 0.000 0.990 117 T CA -0.179 61.825 62.100 -0.160 0.000 0.960 117 T CB 1.299 70.064 68.868 -0.173 0.000 0.939 117 T HN -0.232 nan 8.240 nan 0.000 0.439 118 F N 1.470 121.269 119.950 -0.252 0.000 2.532 118 F HA 0.473 5.000 4.527 -0.000 0.000 0.321 118 F C 0.485 176.064 175.800 -0.367 0.000 1.089 118 F CA -1.148 56.527 58.000 -0.541 0.000 0.926 118 F CB 1.773 40.032 39.000 -1.236 0.000 1.168 118 F HN 0.459 nan 8.300 nan 0.000 0.459 119 E N 0.933 121.078 120.200 -0.090 0.000 2.197 119 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 119 E C 0.274 177.166 176.600 0.487 0.000 0.995 119 E CA -0.323 56.172 56.400 0.159 0.000 0.808 119 E CB 1.371 31.090 29.700 0.032 0.000 1.093 119 E HN 0.871 nan 8.360 nan 0.000 0.394 120 G N 3.122 112.246 108.800 0.540 0.000 3.519 120 G HA2 0.026 3.986 3.960 -0.000 0.000 0.269 120 G HA3 0.026 3.986 3.960 -0.000 0.000 0.269 120 G C 0.109 175.278 174.900 0.448 0.000 1.028 120 G CA -0.218 45.228 45.100 0.576 0.000 0.809 120 G HN 0.521 nan 8.290 nan 0.000 0.521 121 T N 1.958 116.687 114.554 0.291 0.000 2.891 121 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 121 T C -0.393 174.454 174.700 0.245 0.000 1.025 121 T CA 0.823 63.001 62.100 0.130 0.000 1.149 121 T CB -0.063 68.862 68.868 0.095 0.000 1.007 121 T HN 0.448 nan 8.240 nan 0.000 0.528 122 F N -0.007 120.056 119.950 0.189 0.000 2.645 122 F HA 0.742 5.269 4.527 -0.000 0.000 0.310 122 F C -0.764 175.132 175.800 0.161 0.000 1.102 122 F CA -1.699 56.395 58.000 0.156 0.000 0.952 122 F CB 1.537 40.628 39.000 0.153 0.000 1.326 122 F HN 0.481 nan 8.300 nan 0.000 0.456 123 K N 1.332 121.962 120.400 0.382 0.000 2.221 123 K HA 0.872 5.192 4.320 -0.000 0.000 0.243 123 K C -1.647 175.163 176.600 0.351 0.000 0.968 123 K CA -1.096 55.355 56.287 0.272 0.000 0.846 123 K CB 2.628 35.228 32.500 0.167 0.000 1.141 123 K HN 1.003 nan 8.250 nan 0.000 0.434 124 V N 0.757 120.837 119.914 0.276 0.000 2.760 124 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 124 V C -2.052 174.186 176.094 0.239 0.000 1.077 124 V CA -0.662 61.784 62.300 0.243 0.000 0.910 124 V CB 1.417 33.368 31.823 0.213 0.000 1.008 124 V HN 0.927 nan 8.190 nan 0.000 0.424 125 W N 6.025 127.348 121.300 0.038 0.000 2.335 125 W HA 0.476 5.136 4.660 -0.000 0.000 0.307 125 W C 0.134 176.660 176.519 0.012 0.000 1.117 125 W CA -0.767 56.592 57.345 0.022 0.000 1.228 125 W CB 0.853 30.321 29.460 0.013 0.000 1.240 125 W HN 0.847 nan 8.180 nan 0.000 0.468 126 N N 5.174 123.691 118.700 -0.306 0.000 2.602 126 N HA -0.004 4.736 4.740 -0.000 0.000 0.238 126 N C 0.075 175.136 175.510 -0.749 0.000 1.084 126 N CA -0.039 52.769 53.050 -0.403 0.000 0.952 126 N CB -0.087 38.303 38.487 -0.162 0.000 1.244 126 N HN 0.693 nan 8.380 nan 0.000 0.512 127 N N 2.847 120.908 118.700 -1.064 0.000 2.466 127 N HA 0.045 4.785 4.740 -0.000 0.000 0.251 127 N C -0.873 174.366 175.510 -0.451 0.000 1.164 127 N CA -0.031 52.379 53.050 -1.067 0.000 0.888 127 N CB 0.392 37.960 38.487 -1.532 0.000 1.177 127 N HN 0.380 nan 8.380 nan 0.000 0.498 128 T N -0.872 113.516 114.554 -0.277 0.000 2.932 128 T HA 0.098 4.448 4.350 -0.000 0.000 0.289 128 T C 1.153 175.808 174.700 -0.074 0.000 1.039 128 T CA -0.662 61.366 62.100 -0.120 0.000 1.024 128 T CB 1.730 70.610 68.868 0.020 0.000 1.090 128 T HN 0.211 nan 8.240 nan 0.000 0.496 129 S N 0.840 116.496 115.700 -0.074 0.000 2.720 129 S HA 0.128 4.598 4.470 -0.000 0.000 0.222 129 S C 0.600 175.176 174.600 -0.040 0.000 0.958 129 S CA -0.060 58.105 58.200 -0.059 0.000 0.943 129 S CB -0.163 62.992 63.200 -0.075 0.000 0.779 129 S HN 0.611 nan 8.310 nan 0.000 0.526 130 R N 0.716 121.221 120.500 0.009 0.000 2.643 130 R HA 0.339 4.679 4.340 -0.000 0.000 0.269 130 R C -1.360 175.060 176.300 0.200 0.000 1.037 130 R CA -0.763 55.381 56.100 0.073 0.000 0.894 130 R CB 1.140 31.432 30.300 -0.012 0.000 1.238 130 R HN 0.172 nan 8.270 nan 0.000 0.459 131 K N 3.784 124.264 120.400 0.134 0.000 2.491 131 K HA 0.031 4.351 4.320 -0.000 0.000 0.279 131 K C -0.639 176.010 176.600 0.081 0.000 1.026 131 K CA 0.320 56.659 56.287 0.088 0.000 1.070 131 K CB 0.371 32.907 32.500 0.060 0.000 0.887 131 K HN 0.490 nan 8.250 nan 0.000 0.481 132 I N 3.832 124.362 120.570 -0.068 0.000 2.648 132 I HA 0.256 4.426 4.170 -0.000 0.000 0.304 132 I C -0.907 175.084 176.117 -0.211 0.000 1.009 132 I CA -0.907 60.199 61.300 -0.324 0.000 1.114 132 I CB 1.492 39.197 38.000 -0.492 0.000 1.293 132 I HN 0.714 nan 8.210 nan 0.000 0.449 133 N N 7.733 126.282 118.700 -0.253 0.000 2.314 133 N HA 0.466 5.206 4.740 -0.000 0.000 0.294 133 N C -1.256 174.135 175.510 -0.198 0.000 1.029 133 N CA -0.381 52.580 53.050 -0.149 0.000 0.845 133 N CB 2.485 40.926 38.487 -0.077 0.000 1.321 133 N HN 0.404 nan 8.380 nan 0.000 0.481 134 I N 1.431 121.896 120.570 -0.176 0.000 2.330 134 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 134 I C 0.916 176.915 176.117 -0.197 0.000 1.025 134 I CA -0.296 60.795 61.300 -0.348 0.000 1.197 134 I CB 1.077 38.730 38.000 -0.579 0.000 1.358 134 I HN 0.577 nan 8.210 nan 0.000 0.467 135 T N 0.604 115.085 114.554 -0.121 0.000 3.200 135 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 135 T C 0.271 174.963 174.700 -0.014 0.000 1.009 135 T CA -0.440 61.713 62.100 0.088 0.000 0.907 135 T CB 0.448 69.413 68.868 0.161 0.000 1.120 135 T HN 0.702 nan 8.240 nan 0.000 0.534 136 G N 0.917 109.499 108.800 -0.364 0.000 2.632 136 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 136 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 136 G C -2.074 172.477 174.900 -0.581 0.000 1.465 136 G CA -0.730 43.942 45.100 -0.713 0.000 0.824 136 G HN 0.312 nan 8.290 nan 0.000 0.509 137 M N 0.973 120.241 119.600 -0.554 0.000 2.365 137 M HA 0.548 5.028 4.480 -0.000 0.000 0.288 137 M C -2.178 174.178 176.300 0.094 0.000 1.152 137 M CA -0.503 54.754 55.300 -0.072 0.000 0.948 137 M CB 2.088 34.758 32.600 0.116 0.000 1.729 137 M HN 0.790 nan 8.290 nan 0.000 0.487 138 Q N 4.285 124.164 119.800 0.131 0.000 2.331 138 Q HA 0.547 4.887 4.340 -0.000 0.000 0.272 138 Q C -1.844 174.248 176.000 0.153 0.000 1.062 138 Q CA -0.664 55.225 55.803 0.143 0.000 0.806 138 Q CB 2.394 31.203 28.738 0.119 0.000 1.312 138 Q HN 0.780 nan 8.270 nan 0.000 0.431 139 M N 4.096 123.759 119.600 0.105 0.000 2.047 139 M HA 0.326 4.806 4.480 -0.000 0.000 0.342 139 M C -1.256 175.192 176.300 0.246 0.000 1.058 139 M CA -0.506 54.838 55.300 0.073 0.000 0.991 139 M CB 1.278 33.812 32.600 -0.110 0.000 1.474 139 M HN 0.438 nan 8.290 nan 0.000 0.419 140 V N 7.300 127.406 119.914 0.319 0.000 2.350 140 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 140 V C -2.143 174.179 176.094 0.380 0.000 1.028 140 V CA -1.758 60.735 62.300 0.322 0.000 0.860 140 V CB 1.272 33.268 31.823 0.288 0.000 0.990 140 V HN 0.607 nan 8.190 nan 0.000 0.453 141 P HA 0.096 nan 4.420 nan 0.000 0.267 141 P C -0.391 176.868 177.300 -0.068 0.000 1.205 141 P CA -0.144 63.000 63.100 0.073 0.000 0.765 141 P CB 0.441 32.288 31.700 0.244 0.000 0.828 142 K N 4.335 124.610 120.400 -0.208 0.000 2.322 142 K HA 0.219 4.539 4.320 -0.000 0.000 0.283 142 K C -0.117 176.447 176.600 -0.059 0.000 1.042 142 K CA -0.442 55.774 56.287 -0.118 0.000 0.958 142 K CB 0.130 32.547 32.500 -0.137 0.000 0.984 142 K HN 0.408 nan 8.250 nan 0.000 0.473 143 I N 5.046 125.599 120.570 -0.027 0.000 2.533 143 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 143 I C 0.607 176.732 176.117 0.013 0.000 1.109 143 I CA -0.458 60.867 61.300 0.042 0.000 1.412 143 I CB 0.279 38.291 38.000 0.021 0.000 1.396 143 I HN 0.753 nan 8.210 nan 0.000 0.543 144 N N 7.849 126.562 118.700 0.022 0.000 2.379 144 N HA 0.267 5.007 4.740 -0.000 0.000 0.260 144 N C -2.162 173.349 175.510 0.001 0.000 1.254 144 N CA -1.879 51.167 53.050 -0.006 0.000 0.958 144 N CB -0.218 38.258 38.487 -0.019 0.000 1.208 144 N HN 0.160 nan 8.380 nan 0.000 0.532 145 P HA -0.027 nan 4.420 nan 0.000 0.221 145 P C 0.303 177.603 177.300 0.001 0.000 1.145 145 P CA 1.265 64.362 63.100 -0.004 0.000 0.795 145 P CB 0.112 31.807 31.700 -0.008 0.000 0.775 146 S N -0.915 114.786 115.700 0.000 0.000 2.631 146 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 146 S C 0.473 175.080 174.600 0.011 0.000 0.958 146 S CA -0.016 58.184 58.200 0.001 0.000 0.920 146 S CB -0.706 62.490 63.200 -0.007 0.000 0.776 146 S HN 0.199 nan 8.310 nan 0.000 0.517 147 K N -0.253 120.162 120.400 0.025 0.000 3.192 147 K HA -0.186 4.134 4.320 -0.000 0.000 0.278 147 K C -0.102 176.547 176.600 0.081 0.000 1.164 147 K CA 0.547 56.865 56.287 0.052 0.000 0.816 147 K CB -2.093 30.431 32.500 0.040 0.000 1.256 147 K HN 0.441 nan 8.250 nan 0.000 0.497 148 A N 0.711 123.572 122.820 0.068 0.000 2.386 148 A HA 0.913 5.233 4.320 -0.000 0.000 0.308 148 A C -0.528 177.134 177.584 0.130 0.000 1.128 148 A CA -0.734 51.325 52.037 0.037 0.000 0.789 148 A CB 0.920 19.893 19.000 -0.045 0.000 1.325 148 A HN 0.433 nan 8.150 nan 0.000 0.437 149 F N -1.179 118.750 119.950 -0.036 0.000 2.654 149 F HA 0.620 5.147 4.527 0.000 0.000 0.308 149 F C -0.940 174.839 175.800 -0.034 0.000 1.108 149 F CA -1.287 56.681 58.000 -0.053 0.000 0.957 149 F CB 0.922 39.902 39.000 -0.034 0.000 1.309 149 F HN 0.286 nan 8.300 nan 0.000 0.446 150 V N 2.460 122.427 119.914 0.088 0.000 2.425 150 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 150 V C 0.929 177.121 176.094 0.164 0.000 1.017 150 V CA 1.035 63.359 62.300 0.039 0.000 1.062 150 V CB 0.363 32.202 31.823 0.027 0.000 0.997 150 V HN 1.099 nan 8.190 nan 0.000 0.476 151 G N 3.361 112.152 108.800 -0.014 0.000 3.690 151 G HA2 0.214 4.174 3.960 -0.000 0.000 0.283 151 G HA3 0.214 4.174 3.960 -0.000 0.000 0.283 151 G C 0.604 175.577 174.900 0.122 0.000 1.057 151 G CA 0.383 45.522 45.100 0.066 0.000 0.821 151 G HN 0.741 nan 8.290 nan 0.000 0.526 152 S N 0.180 115.975 115.700 0.159 0.000 2.641 152 S HA 0.487 4.957 4.470 -0.000 0.000 0.261 152 S C 0.875 175.606 174.600 0.217 0.000 1.257 152 S CA 0.106 58.406 58.200 0.166 0.000 0.983 152 S CB 0.870 64.178 63.200 0.179 0.000 0.990 152 S HN 0.662 nan 8.310 nan 0.000 0.572 153 S N 0.864 116.669 115.700 0.176 0.000 2.558 153 S HA 0.163 4.633 4.470 -0.000 0.000 0.288 153 S C -0.185 174.529 174.600 0.191 0.000 1.318 153 S CA -0.628 57.661 58.200 0.150 0.000 1.056 153 S CB -0.340 62.919 63.200 0.098 0.000 0.853 153 S HN 0.823 nan 8.310 nan 0.000 0.505 154 N N 1.476 120.252 118.700 0.127 0.000 2.558 154 N HA 0.287 5.027 4.740 -0.000 0.000 0.285 154 N C -1.868 173.622 175.510 -0.034 0.000 1.112 154 N CA -0.307 52.771 53.050 0.046 0.000 0.857 154 N CB 1.881 40.492 38.487 0.206 0.000 1.376 154 N HN 0.700 nan 8.380 nan 0.000 0.526 155 T N 1.648 116.124 114.554 -0.130 0.000 2.864 155 T HA 0.410 4.760 4.350 -0.000 0.000 0.299 155 T C -0.399 174.240 174.700 -0.102 0.000 1.011 155 T CA -0.342 61.711 62.100 -0.079 0.000 0.975 155 T CB 0.948 69.781 68.868 -0.058 0.000 0.962 155 T HN 0.257 nan 8.240 nan 0.000 0.448 156 S N 2.258 117.940 115.700 -0.029 0.000 2.651 156 S HA 0.857 5.327 4.470 -0.000 0.000 0.291 156 S C 0.043 174.661 174.600 0.030 0.000 1.141 156 S CA -0.855 57.359 58.200 0.024 0.000 1.027 156 S CB 1.315 64.585 63.200 0.116 0.000 1.043 156 S HN 0.870 nan 8.310 nan 0.000 0.530 157 S N 0.912 116.630 115.700 0.030 0.000 2.588 157 S HA 0.931 5.401 4.470 -0.000 0.000 0.275 157 S C -1.103 173.475 174.600 -0.037 0.000 1.130 157 S CA -0.904 57.215 58.200 -0.135 0.000 0.855 157 S CB 1.299 64.403 63.200 -0.160 0.000 1.116 157 S HN 0.819 nan 8.310 nan 0.000 0.472 158 F N -2.297 117.570 119.950 -0.138 0.000 2.807 158 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 158 F C -1.291 174.362 175.800 -0.246 0.000 1.162 158 F CA -0.899 56.912 58.000 -0.315 0.000 0.910 158 F CB 1.105 39.875 39.000 -0.384 0.000 1.314 158 F HN 0.501 nan 8.300 nan 0.000 0.454 159 T N 2.391 116.876 114.554 -0.114 0.000 2.864 159 T HA 0.499 4.849 4.350 -0.000 0.000 0.310 159 T C -2.841 171.965 174.700 0.178 0.000 1.040 159 T CA -1.240 60.851 62.100 -0.014 0.000 0.977 159 T CB 1.341 70.161 68.868 -0.079 0.000 0.976 159 T HN 0.306 nan 8.240 nan 0.000 0.459 160 P HA 0.226 nan 4.420 nan 0.000 0.266 160 P C -0.855 176.603 177.300 0.263 0.000 1.193 160 P CA -0.311 63.042 63.100 0.422 0.000 0.770 160 P CB 0.614 32.506 31.700 0.320 0.000 0.836 161 V N 1.714 121.773 119.914 0.241 0.000 2.932 161 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 161 V C -1.042 175.096 176.094 0.073 0.000 1.147 161 V CA -0.476 61.909 62.300 0.142 0.000 0.951 161 V CB 2.377 34.293 31.823 0.155 0.000 1.031 161 V HN 0.661 nan 8.190 nan 0.000 0.426 162 S N 6.821 122.551 115.700 0.050 0.000 2.454 162 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 162 S C -0.820 173.793 174.600 0.022 0.000 1.100 162 S CA -0.672 57.540 58.200 0.020 0.000 1.087 162 S CB 1.365 64.580 63.200 0.025 0.000 1.019 162 S HN 0.672 nan 8.310 nan 0.000 0.480 163 I N 2.633 123.205 120.570 0.002 0.000 2.410 163 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 163 I C -0.630 175.496 176.117 0.014 0.000 1.009 163 I CA -0.789 60.522 61.300 0.018 0.000 1.111 163 I CB 1.556 39.566 38.000 0.016 0.000 1.262 163 I HN 0.558 nan 8.210 nan 0.000 0.443 164 D N 5.141 125.561 120.400 0.032 0.000 2.371 164 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 164 D C 0.120 176.437 176.300 0.028 0.000 1.218 164 D CA -0.185 53.835 54.000 0.034 0.000 0.945 164 D CB 0.683 41.507 40.800 0.040 0.000 1.137 164 D HN 0.447 nan 8.370 nan 0.000 0.464 165 E N 0.353 120.568 120.200 0.024 0.000 2.558 165 E HA -0.079 4.271 4.350 -0.000 0.000 0.255 165 E C 0.129 176.751 176.600 0.037 0.000 0.968 165 E CA 0.542 56.945 56.400 0.005 0.000 0.939 165 E CB 0.242 29.948 29.700 0.009 0.000 0.921 165 E HN 0.411 nan 8.360 nan 0.000 0.477 166 D N 1.303 121.710 120.400 0.011 0.000 2.978 166 D HA -0.203 4.437 4.640 -0.000 0.000 0.205 166 D C -0.601 175.909 176.300 0.351 0.000 1.093 166 D CA 1.599 55.727 54.000 0.214 0.000 1.006 166 D CB -0.430 40.513 40.800 0.238 0.000 1.116 166 D HN 0.576 nan 8.370 nan 0.000 0.419 167 E N -0.548 119.772 120.200 0.199 0.000 2.342 167 E HA 0.460 4.810 4.350 -0.000 0.000 0.257 167 E C -0.203 176.562 176.600 0.275 0.000 1.150 167 E CA -0.646 55.877 56.400 0.205 0.000 0.926 167 E CB 1.630 31.399 29.700 0.115 0.000 1.074 167 E HN -0.021 nan 8.360 nan 0.000 0.449 168 V N 1.071 121.113 119.914 0.214 0.000 2.444 168 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 168 V C 0.183 176.357 176.094 0.132 0.000 1.022 168 V CA -0.606 61.816 62.300 0.205 0.000 0.850 168 V CB 1.517 33.438 31.823 0.163 0.000 0.992 168 V HN 0.744 nan 8.190 nan 0.000 0.426 169 G N 2.290 111.165 108.800 0.125 0.000 2.498 169 G HA2 0.718 4.678 3.960 -0.000 0.000 0.312 169 G HA3 0.718 4.678 3.960 -0.000 0.000 0.312 169 G C -0.382 174.578 174.900 0.100 0.000 1.230 169 G CA -0.517 44.641 45.100 0.096 0.000 0.968 169 G HN 0.699 nan 8.290 nan 0.000 0.481 170 T N -1.667 112.932 114.554 0.074 0.000 2.794 170 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 170 T C -1.100 173.619 174.700 0.032 0.000 0.987 170 T CA -0.653 61.475 62.100 0.048 0.000 0.993 170 T CB 1.574 70.460 68.868 0.030 0.000 0.939 170 T HN 0.366 nan 8.240 nan 0.000 0.449 171 F N 4.457 124.231 119.950 -0.294 0.000 2.311 171 F HA 0.535 5.062 4.527 -0.000 0.000 0.371 171 F C -0.556 175.037 175.800 -0.344 0.000 1.083 171 F CA -1.452 56.319 58.000 -0.382 0.000 1.113 171 F CB 0.422 38.992 39.000 -0.717 0.000 1.349 171 F HN 0.491 nan 8.300 nan 0.000 0.470 172 V N 5.891 125.528 119.914 -0.461 0.000 2.572 172 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 172 V C 0.273 176.040 176.094 -0.544 0.000 1.039 172 V CA -0.033 62.051 62.300 -0.359 0.000 1.055 172 V CB 0.179 31.886 31.823 -0.193 0.000 0.969 172 V HN 0.985 nan 8.190 nan 0.000 0.482 173 C N 2.648 121.770 119.300 -0.297 0.000 3.285 173 C HA 1.031 5.491 4.460 -0.000 0.000 0.325 173 C C -0.093 174.936 174.990 0.065 0.000 1.304 173 C CA -0.050 58.873 59.018 -0.158 0.000 1.319 173 C CB 1.186 28.811 27.740 -0.192 0.000 1.640 173 C HN 1.341 nan 8.230 nan 0.000 0.477 174 G N 0.289 109.165 108.800 0.125 0.000 2.506 174 G HA2 0.766 4.726 3.960 -0.000 0.000 0.292 174 G HA3 0.766 4.726 3.960 -0.000 0.000 0.292 174 G C -1.478 173.522 174.900 0.166 0.000 1.425 174 G CA -0.213 45.012 45.100 0.208 0.000 0.788 174 G HN 1.151 nan 8.290 nan 0.000 0.490 175 T N 0.205 114.867 114.554 0.180 0.000 2.933 175 T HA 0.693 5.043 4.350 -0.000 0.000 0.305 175 T C -0.807 173.742 174.700 -0.252 0.000 1.092 175 T CA -0.428 61.625 62.100 -0.079 0.000 1.008 175 T CB 1.990 70.760 68.868 -0.163 0.000 1.102 175 T HN 0.541 nan 8.240 nan 0.000 0.469 176 T N 2.802 117.145 114.554 -0.352 0.000 2.792 176 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 176 T C -0.855 173.633 174.700 -0.354 0.000 0.990 176 T CA -0.421 61.535 62.100 -0.240 0.000 0.960 176 T CB 0.277 69.082 68.868 -0.106 0.000 0.939 176 T HN 0.338 nan 8.240 nan 0.000 0.439 177 F N 0.463 120.485 119.950 0.121 0.000 2.470 177 F HA 0.541 5.068 4.527 -0.000 0.000 0.329 177 F C 1.602 177.461 175.800 0.099 0.000 1.072 177 F CA -0.932 57.147 58.000 0.132 0.000 0.989 177 F CB 1.098 40.209 39.000 0.185 0.000 1.193 177 F HN 0.678 nan 8.300 nan 0.000 0.481 178 G N 0.685 109.653 108.800 0.279 0.000 2.598 178 G HA2 0.347 4.307 3.960 -0.000 0.000 0.215 178 G HA3 0.347 4.307 3.960 -0.000 0.000 0.215 178 G C 0.054 175.047 174.900 0.155 0.000 1.131 178 G CA 0.701 45.903 45.100 0.170 0.000 0.785 178 G HN 0.753 nan 8.290 nan 0.000 0.539 179 A N -0.498 122.439 122.820 0.195 0.000 2.539 179 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 179 A C -2.982 174.693 177.584 0.151 0.000 1.073 179 A CA -1.403 50.715 52.037 0.135 0.000 0.700 179 A CB 1.340 20.398 19.000 0.097 0.000 1.296 179 A HN -0.020 nan 8.150 nan 0.000 0.405 180 P HA 0.151 nan 4.420 nan 0.000 0.265 180 P C -0.456 176.902 177.300 0.095 0.000 1.193 180 P CA 0.102 63.274 63.100 0.120 0.000 0.765 180 P CB 0.239 31.987 31.700 0.081 0.000 0.823 181 I N 2.307 122.956 120.570 0.131 0.000 2.428 181 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 181 I C 0.693 176.836 176.117 0.043 0.000 1.019 181 I CA -0.284 61.028 61.300 0.019 0.000 1.351 181 I CB 0.381 38.328 38.000 -0.089 0.000 1.412 181 I HN 0.363 nan 8.210 nan 0.000 0.513 182 A N 4.497 127.312 122.820 -0.008 0.000 2.498 182 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 182 A C 0.447 178.016 177.584 -0.026 0.000 1.075 182 A CA -0.147 51.891 52.037 0.003 0.000 0.714 182 A CB 1.466 20.468 19.000 0.004 0.000 1.299 182 A HN 0.750 nan 8.150 nan 0.000 0.407 183 A N 0.394 123.207 122.820 -0.012 0.000 2.119 183 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 183 A C 1.121 178.686 177.584 -0.031 0.000 1.152 183 A CA 1.397 53.421 52.037 -0.022 0.000 0.708 183 A CB -0.794 18.205 19.000 -0.003 0.000 0.805 183 A HN 0.850 nan 8.150 nan 0.000 0.460 184 T N 0.839 115.379 114.554 -0.025 0.000 2.933 184 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 184 T C 1.099 175.775 174.700 -0.040 0.000 1.045 184 T CA 0.868 62.952 62.100 -0.026 0.000 1.143 184 T CB 0.389 69.245 68.868 -0.020 0.000 1.003 184 T HN 1.566 nan 8.240 nan 0.000 0.540 185 A N 2.540 125.338 122.820 -0.036 0.000 2.799 185 A HA -0.008 4.312 4.320 -0.000 0.000 0.287 185 A C 1.700 179.249 177.584 -0.059 0.000 1.484 185 A CA 1.270 53.282 52.037 -0.042 0.000 0.813 185 A CB -2.178 16.798 19.000 -0.041 0.000 1.009 185 A HN 2.553 nan 8.150 nan 0.000 0.545 186 G N -2.528 106.234 108.800 -0.064 0.000 2.225 186 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.267 186 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.267 186 G C 1.725 176.534 174.900 -0.152 0.000 1.024 186 G CA 1.174 46.219 45.100 -0.091 0.000 0.784 186 G HN 2.308 nan 8.290 nan 0.000 0.507 187 G N 0.136 108.853 108.800 -0.137 0.000 2.708 187 G HA2 0.076 4.036 3.960 -0.000 0.000 0.210 187 G HA3 0.076 4.036 3.960 -0.000 0.000 0.210 187 G C 1.044 175.788 174.900 -0.259 0.000 1.141 187 G CA 1.002 45.990 45.100 -0.187 0.000 0.788 187 G HN 1.060 nan 8.290 nan 0.000 0.531 188 N N -0.980 117.598 118.700 -0.203 0.000 2.204 188 N HA 0.271 5.011 4.740 -0.000 0.000 0.219 188 N C 0.014 175.474 175.510 -0.084 0.000 1.151 188 N CA -0.399 52.591 53.050 -0.100 0.000 0.867 188 N CB 0.230 38.688 38.487 -0.048 0.000 1.043 188 N HN 0.086 nan 8.380 nan 0.000 0.516 189 L N 1.164 122.171 121.223 -0.360 0.000 2.295 189 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 189 L C -1.056 175.475 176.870 -0.565 0.000 1.035 189 L CA -0.759 53.930 54.840 -0.252 0.000 0.806 189 L CB 0.652 42.607 42.059 -0.173 0.000 1.214 189 L HN 0.043 nan 8.230 nan 0.000 0.426 190 F N 0.165 120.105 119.950 -0.017 0.000 2.664 190 F HA 0.419 4.946 4.527 -0.000 0.000 0.317 190 F C -0.426 175.319 175.800 -0.092 0.000 1.108 190 F CA -0.965 57.017 58.000 -0.031 0.000 0.957 190 F CB 1.882 40.859 39.000 -0.037 0.000 1.365 190 F HN 0.305 nan 8.300 nan 0.000 0.475 191 D N 2.218 122.683 120.400 0.107 0.000 2.471 191 D HA 0.255 4.895 4.640 -0.000 0.000 0.245 191 D C -0.990 175.190 176.300 -0.201 0.000 1.116 191 D CA -0.176 53.745 54.000 -0.131 0.000 0.853 191 D CB 2.118 42.812 40.800 -0.176 0.000 1.123 191 D HN 0.457 nan 8.370 nan 0.000 0.540 192 M N 3.468 122.902 119.600 -0.277 0.000 2.108 192 M HA 0.237 4.717 4.480 -0.000 0.000 0.354 192 M C -1.473 174.642 176.300 -0.308 0.000 1.229 192 M CA -0.408 54.766 55.300 -0.210 0.000 1.081 192 M CB 0.457 32.951 32.600 -0.177 0.000 1.606 192 M HN 0.219 nan 8.290 nan 0.000 0.467 193 Y N 4.523 124.809 120.300 -0.022 0.000 2.335 193 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 193 Y C -0.066 175.825 175.900 -0.016 0.000 0.987 193 Y CA -0.730 57.355 58.100 -0.025 0.000 1.140 193 Y CB 1.275 39.724 38.460 -0.019 0.000 1.173 193 Y HN 0.499 nan 8.280 nan 0.000 0.486 194 V N 0.641 120.597 119.914 0.070 0.000 2.448 194 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 194 V C -0.710 175.367 176.094 -0.028 0.000 1.025 194 V CA -0.882 61.414 62.300 -0.006 0.000 0.859 194 V CB 1.125 32.933 31.823 -0.026 0.000 0.988 194 V HN 0.807 nan 8.190 nan 0.000 0.431 195 H N 3.974 122.947 119.070 -0.162 0.000 2.742 195 H HA 0.678 5.234 4.556 -0.000 0.000 0.302 195 H C -0.666 174.551 175.328 -0.186 0.000 1.069 195 H CA 0.039 56.006 56.048 -0.136 0.000 1.446 195 H CB 1.299 30.991 29.762 -0.117 0.000 1.462 195 H HN 0.733 nan 8.280 nan 0.000 0.499 196 V N 5.671 125.229 119.914 -0.593 0.000 2.495 196 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 196 V C -0.175 175.572 176.094 -0.578 0.000 1.031 196 V CA -0.613 61.392 62.300 -0.493 0.000 0.871 196 V CB 1.931 33.554 31.823 -0.334 0.000 0.988 196 V HN 0.946 nan 8.190 nan 0.000 0.432 197 T N 2.750 117.038 114.554 -0.444 0.000 2.923 197 T HA 0.410 4.760 4.350 -0.000 0.000 0.311 197 T C -0.272 174.268 174.700 -0.266 0.000 1.183 197 T CA -0.285 61.637 62.100 -0.296 0.000 1.020 197 T CB 1.507 70.285 68.868 -0.149 0.000 1.165 197 T HN 0.476 nan 8.240 nan 0.000 0.482 198 Y N 0.956 121.215 120.300 -0.069 0.000 2.466 198 Y HA 0.044 4.594 4.550 0.000 0.000 0.272 198 Y C 2.571 178.457 175.900 -0.023 0.000 1.169 198 Y CA 0.151 58.224 58.100 -0.046 0.000 1.285 198 Y CB 0.215 38.647 38.460 -0.046 0.000 1.078 198 Y HN 0.755 nan 8.280 nan 0.000 0.523 199 S N -0.020 115.740 115.700 0.101 0.000 2.500 199 S HA 0.209 4.679 4.470 -0.000 0.000 0.210 199 S C 1.260 175.897 174.600 0.062 0.000 1.101 199 S CA 0.473 58.720 58.200 0.077 0.000 1.272 199 S CB -1.073 62.166 63.200 0.065 0.000 1.071 199 S HN 0.581 nan 8.310 nan 0.000 0.397 200 G N -0.579 108.249 108.800 0.047 0.000 2.788 200 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 200 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 200 G C -0.509 174.416 174.900 0.042 0.000 1.147 200 G CA -0.424 44.701 45.100 0.041 0.000 0.755 200 G HN 0.874 nan 8.290 nan 0.000 0.634 201 T N 0.000 114.578 114.554 0.040 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 0.037 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