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_F 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 2.365 122.250 119.914 -0.048 0.000 2.407 33 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 33 V C 2.682 178.733 176.094 -0.072 0.000 1.055 33 V CA 2.450 64.711 62.300 -0.065 0.000 1.049 33 V CB -0.752 31.042 31.823 -0.049 0.000 0.662 33 V HN 1.005 nan 8.190 nan 0.000 0.455 34 T N -0.126 114.397 114.554 -0.051 0.000 2.684 34 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 34 T C 1.882 176.550 174.700 -0.053 0.000 1.036 34 T CA 1.646 63.718 62.100 -0.045 0.000 1.148 34 T CB -0.236 68.613 68.868 -0.031 0.000 0.863 34 T HN 0.490 nan 8.240 nan 0.000 0.436 35 K N 0.307 120.676 120.400 -0.052 0.000 2.296 35 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 35 K C 2.466 179.020 176.600 -0.076 0.000 1.048 35 K CA 0.934 57.191 56.287 -0.050 0.000 0.966 35 K CB -0.123 32.355 32.500 -0.035 0.000 0.754 35 K HN 0.248 nan 8.250 nan 0.000 0.466 36 T N 1.788 116.271 114.554 -0.118 0.000 2.812 36 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 36 T C 1.874 176.378 174.700 -0.326 0.000 1.042 36 T CA 0.801 62.771 62.100 -0.217 0.000 1.140 36 T CB -0.041 68.677 68.868 -0.251 0.000 0.870 36 T HN 0.123 nan 8.240 nan 0.000 0.445 37 I N 0.998 121.434 120.570 -0.223 0.000 2.315 37 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 37 I C 2.537 178.622 176.117 -0.052 0.000 1.117 37 I CA 1.307 62.518 61.300 -0.149 0.000 1.404 37 I CB -0.363 37.590 38.000 -0.079 0.000 1.071 37 I HN 0.335 nan 8.210 nan 0.000 0.419 38 E N 0.285 120.456 120.200 -0.048 0.000 2.106 38 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 38 E C 2.120 178.723 176.600 0.006 0.000 0.984 38 E CA 1.695 58.084 56.400 -0.017 0.000 0.806 38 E CB -0.114 29.573 29.700 -0.021 0.000 0.750 38 E HN 0.449 nan 8.360 nan 0.000 0.458 39 T N 0.249 114.804 114.554 0.002 0.000 2.737 39 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 39 T C 1.541 176.325 174.700 0.142 0.000 1.038 39 T CA 1.285 63.416 62.100 0.051 0.000 1.144 39 T CB -0.275 68.621 68.868 0.046 0.000 0.866 39 T HN 0.190 nan 8.240 nan 0.000 0.434 40 H N 1.145 120.207 119.070 -0.013 0.000 2.352 40 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 40 H C 2.620 177.935 175.328 -0.021 0.000 1.097 40 H CA 1.499 57.538 56.048 -0.014 0.000 1.311 40 H CB -1.011 28.743 29.762 -0.013 0.000 1.377 40 H HN 0.266 nan 8.280 nan 0.000 0.504 41 T N 0.843 115.462 114.554 0.108 0.000 2.684 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 41 T C 1.528 176.230 174.700 0.003 0.000 1.036 41 T CA 1.652 63.771 62.100 0.032 0.000 1.148 41 T CB -0.236 68.637 68.868 0.009 0.000 0.863 41 T HN 0.410 nan 8.240 nan 0.000 0.436 42 D N 1.060 121.467 120.400 0.012 0.000 2.097 42 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 42 D C 2.162 178.460 176.300 -0.002 0.000 0.984 42 D CA 0.856 54.853 54.000 -0.003 0.000 0.826 42 D CB -0.426 40.379 40.800 0.007 0.000 0.973 42 D HN 0.268 nan 8.370 nan 0.000 0.460 43 N N 0.797 119.506 118.700 0.015 0.000 2.188 43 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 43 N C 2.131 177.629 175.510 -0.020 0.000 1.018 43 N CA 0.343 53.393 53.050 0.001 0.000 0.858 43 N CB -0.236 38.250 38.487 -0.001 0.000 0.989 43 N HN 0.287 nan 8.380 nan 0.000 0.426 44 I N 1.235 121.788 120.570 -0.029 0.000 2.226 44 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 44 I C 2.455 178.547 176.117 -0.041 0.000 1.100 44 I CA 1.029 62.306 61.300 -0.040 0.000 1.374 44 I CB -0.164 37.813 38.000 -0.038 0.000 1.057 44 I HN 0.217 nan 8.210 nan 0.000 0.413 45 E N 0.754 120.920 120.200 -0.058 0.000 2.051 45 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 45 E C 2.127 178.699 176.600 -0.048 0.000 0.991 45 E CA 2.181 58.516 56.400 -0.109 0.000 0.799 45 E CB 0.006 29.616 29.700 -0.148 0.000 0.748 45 E HN 0.559 nan 8.360 nan 0.000 0.449 46 T N -0.890 113.660 114.554 -0.006 0.000 2.881 46 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 46 T C 1.445 176.178 174.700 0.054 0.000 1.068 46 T CA 1.121 63.247 62.100 0.042 0.000 1.131 46 T CB -0.253 68.634 68.868 0.032 0.000 0.871 46 T HN 0.028 nan 8.240 nan 0.000 0.479 47 N N 0.741 119.458 118.700 0.028 0.000 2.461 47 N HA 0.225 4.965 4.740 -0.000 0.000 0.188 47 N C 0.084 175.621 175.510 0.045 0.000 1.134 47 N CA 0.132 53.199 53.050 0.030 0.000 0.878 47 N CB -0.377 38.112 38.487 0.004 0.000 0.972 47 N HN 0.570 nan 8.380 nan 0.000 0.456 48 M N 1.144 120.787 119.600 0.071 0.000 2.292 48 M HA 0.067 4.547 4.480 -0.000 0.000 0.342 48 M C -0.575 175.782 176.300 0.095 0.000 1.538 48 M CA 0.568 55.928 55.300 0.102 0.000 1.163 48 M CB 0.357 33.058 32.600 0.168 0.000 1.823 48 M HN -0.181 nan 8.290 nan 0.000 0.462 49 D N 2.602 123.027 120.400 0.042 0.000 2.457 49 D HA 0.579 5.219 4.640 -0.000 0.000 0.240 49 D C -0.974 175.304 176.300 -0.036 0.000 1.041 49 D CA -0.281 53.713 54.000 -0.011 0.000 0.861 49 D CB 2.220 43.065 40.800 0.075 0.000 1.394 49 D HN 0.429 nan 8.370 nan 0.000 0.473 50 E N 0.854 120.971 120.200 -0.139 0.000 2.388 50 E HA 0.226 4.576 4.350 -0.000 0.000 0.289 50 E C -1.779 174.779 176.600 -0.070 0.000 0.944 50 E CA -0.607 55.751 56.400 -0.070 0.000 0.792 50 E CB 0.862 30.530 29.700 -0.053 0.000 1.239 50 E HN 0.076 nan 8.360 nan 0.000 0.412 51 N N 4.352 123.080 118.700 0.047 0.000 2.589 51 N HA 0.251 4.991 4.740 -0.000 0.000 0.232 51 N C -0.994 174.577 175.510 0.101 0.000 1.015 51 N CA -0.520 52.599 53.050 0.115 0.000 0.931 51 N CB 0.678 39.261 38.487 0.160 0.000 1.150 51 N HN 0.382 nan 8.380 nan 0.000 0.512 52 L N 1.877 123.118 121.223 0.030 0.000 2.410 52 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 52 L C 0.983 177.782 176.870 -0.119 0.000 1.144 52 L CA 0.244 55.068 54.840 -0.027 0.000 0.863 52 L CB 0.188 42.235 42.059 -0.020 0.000 1.140 52 L HN 0.256 nan 8.230 nan 0.000 0.463 53 R N 5.411 125.757 120.500 -0.256 0.000 2.207 53 R HA 0.502 4.842 4.340 -0.000 0.000 0.334 53 R C -1.110 174.926 176.300 -0.440 0.000 1.013 53 R CA -0.366 55.416 56.100 -0.529 0.000 0.858 53 R CB 0.335 30.323 30.300 -0.520 0.000 1.094 53 R HN 0.612 nan 8.270 nan 0.000 0.457 54 I N 7.714 128.049 120.570 -0.392 0.000 2.382 54 I HA 0.320 4.490 4.170 -0.000 0.000 0.285 54 I C -2.006 173.980 176.117 -0.218 0.000 1.007 54 I CA -2.514 58.635 61.300 -0.251 0.000 1.142 54 I CB 2.005 39.888 38.000 -0.195 0.000 1.289 54 I HN 0.436 nan 8.210 nan 0.000 0.453 55 P HA 0.163 nan 4.420 nan 0.000 0.271 55 P C -0.680 176.597 177.300 -0.039 0.000 1.216 55 P CA 0.055 63.092 63.100 -0.105 0.000 0.771 55 P CB 1.749 33.398 31.700 -0.085 0.000 0.864 56 V N 3.124 123.045 119.914 0.011 0.000 3.078 56 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 56 V C 0.040 176.249 176.094 0.191 0.000 1.138 56 V CA -0.476 61.877 62.300 0.089 0.000 1.007 56 V CB 2.586 34.432 31.823 0.038 0.000 1.045 56 V HN 0.482 nan 8.190 nan 0.000 0.432 57 T N 2.351 117.049 114.554 0.239 0.000 2.809 57 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 57 T C -0.090 174.784 174.700 0.290 0.000 0.992 57 T CA -0.190 62.050 62.100 0.233 0.000 0.957 57 T CB 1.427 70.375 68.868 0.132 0.000 0.942 57 T HN 0.970 nan 8.240 nan 0.000 0.439 58 A N 3.231 126.192 122.820 0.236 0.000 2.457 58 A HA 0.297 4.617 4.320 -0.000 0.000 0.298 58 A C 0.476 177.992 177.584 -0.114 0.000 1.288 58 A CA -0.352 51.550 52.037 -0.225 0.000 0.956 58 A CB -0.282 18.198 19.000 -0.866 0.000 1.135 58 A HN 0.854 nan 8.150 nan 0.000 0.535 59 E N 3.437 123.709 120.200 0.121 0.000 2.104 59 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 59 E C -0.411 176.358 176.600 0.281 0.000 1.127 59 E CA -0.420 56.087 56.400 0.179 0.000 0.897 59 E CB 0.384 30.199 29.700 0.192 0.000 1.043 59 E HN 0.464 nan 8.360 nan 0.000 0.410 60 V N 4.815 124.851 119.914 0.203 0.000 2.625 60 V HA -0.009 4.111 4.120 -0.000 0.000 0.305 60 V C 1.525 177.722 176.094 0.171 0.000 1.055 60 V CA 1.774 64.210 62.300 0.226 0.000 1.209 60 V CB 0.444 32.343 31.823 0.127 0.000 0.877 60 V HN 1.096 nan 8.190 nan 0.000 0.489 61 G N 3.972 112.855 108.800 0.139 0.000 2.179 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 61 G C 0.848 175.772 174.900 0.040 0.000 0.977 61 G CA 0.968 46.101 45.100 0.054 0.000 0.641 61 G HN 1.328 nan 8.290 nan 0.000 0.533 62 S N -1.346 114.402 115.700 0.081 0.000 2.524 62 S HA 0.454 4.924 4.470 -0.000 0.000 0.222 62 S C 2.176 176.733 174.600 -0.072 0.000 1.040 62 S CA 1.430 59.687 58.200 0.095 0.000 0.915 62 S CB 0.551 63.891 63.200 0.233 0.000 0.831 62 S HN 2.275 nan 8.310 nan 0.000 0.492 63 G N 0.365 108.999 108.800 -0.277 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 -0.191 174.372 174.900 -0.562 0.000 0.983 63 G CA 0.637 45.340 45.100 -0.662 0.000 0.676 63 G HN 0.623 nan 8.290 nan 0.000 0.528 64 Y N -1.451 118.916 120.300 0.112 0.000 2.512 64 Y HA 0.644 5.194 4.550 -0.000 0.000 0.348 64 Y C 0.211 176.230 175.900 0.200 0.000 0.990 64 Y CA -1.300 56.886 58.100 0.144 0.000 1.033 64 Y CB 1.485 40.023 38.460 0.129 0.000 1.259 64 Y HN 0.029 nan 8.280 nan 0.000 0.461 65 F N 3.733 123.952 119.950 0.449 0.000 2.404 65 F HA 0.346 4.873 4.527 -0.000 0.000 0.358 65 F C 0.104 176.041 175.800 0.229 0.000 1.120 65 F CA -0.758 57.402 58.000 0.268 0.000 1.144 65 F CB 0.680 39.810 39.000 0.217 0.000 1.133 65 F HN 0.159 nan 8.300 nan 0.000 0.495 66 K N 6.125 126.740 120.400 0.359 0.000 2.156 66 K HA 0.499 4.819 4.320 -0.000 0.000 0.271 66 K C -0.380 176.321 176.600 0.169 0.000 0.995 66 K CA -0.453 55.968 56.287 0.222 0.000 0.890 66 K CB 1.865 34.464 32.500 0.166 0.000 1.073 66 K HN 0.703 nan 8.250 nan 0.000 0.454 67 M N -0.553 119.118 119.600 0.118 0.000 2.465 67 M HA 0.432 4.912 4.480 -0.000 0.000 0.316 67 M C -0.434 175.895 176.300 0.048 0.000 1.121 67 M CA -0.703 54.638 55.300 0.069 0.000 0.934 67 M CB 1.760 34.383 32.600 0.038 0.000 1.692 67 M HN 0.119 nan 8.290 nan 0.000 0.444 68 T N 0.985 115.560 114.554 0.035 0.000 2.882 68 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 68 T C -0.592 174.124 174.700 0.027 0.000 0.992 68 T CA -0.296 61.822 62.100 0.030 0.000 1.076 68 T CB 0.756 69.640 68.868 0.026 0.000 0.961 68 T HN 0.596 nan 8.240 nan 0.000 0.490 69 D N 1.908 122.322 120.400 0.024 0.000 2.493 69 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 69 D C -0.315 176.003 176.300 0.031 0.000 1.142 69 D CA 0.646 54.659 54.000 0.021 0.000 0.872 69 D CB 0.375 41.184 40.800 0.014 0.000 1.173 69 D HN 0.149 nan 8.370 nan 0.000 0.467 70 V N 0.917 120.855 119.914 0.040 0.000 3.216 70 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 70 V C -0.587 175.538 176.094 0.053 0.000 1.286 70 V CA -0.943 61.403 62.300 0.076 0.000 1.048 70 V CB 2.369 34.279 31.823 0.145 0.000 1.081 70 V HN 0.443 nan 8.190 nan 0.000 0.442 71 S N 1.876 117.618 115.700 0.070 0.000 2.614 71 S HA 0.906 5.376 4.470 -0.000 0.000 0.288 71 S C -1.250 173.396 174.600 0.076 0.000 1.137 71 S CA -0.451 57.731 58.200 -0.030 0.000 0.992 71 S CB 0.842 64.026 63.200 -0.028 0.000 1.026 71 S HN 0.995 nan 8.310 nan 0.000 0.486 72 F N 1.049 120.983 119.950 -0.027 0.000 2.685 72 F HA 0.727 5.254 4.527 -0.000 0.000 0.315 72 F C -1.148 174.636 175.800 -0.026 0.000 1.126 72 F CA -1.078 56.906 58.000 -0.028 0.000 0.950 72 F CB 0.899 39.878 39.000 -0.036 0.000 1.360 72 F HN 0.265 nan 8.300 nan 0.000 0.469 73 D N 1.266 121.819 120.400 0.256 0.000 2.375 73 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 73 D C -1.266 175.154 176.300 0.200 0.000 1.061 73 D CA -0.190 53.891 54.000 0.136 0.000 0.834 73 D CB 2.191 43.031 40.800 0.066 0.000 1.247 73 D HN 0.621 nan 8.370 nan 0.000 0.489 74 S N 1.492 117.283 115.700 0.152 0.000 2.451 74 S HA 0.150 4.620 4.470 -0.000 0.000 0.301 74 S C 0.672 175.311 174.600 0.064 0.000 1.116 74 S CA -0.621 57.657 58.200 0.129 0.000 1.093 74 S CB 1.263 64.550 63.200 0.145 0.000 1.017 74 S HN 0.157 nan 8.310 nan 0.000 0.482 75 D N 3.409 123.837 120.400 0.048 0.000 2.221 75 D HA -0.049 4.590 4.640 -0.000 0.000 0.204 75 D C 1.473 177.788 176.300 0.024 0.000 0.982 75 D CA 1.460 55.477 54.000 0.028 0.000 0.857 75 D CB 0.003 40.815 40.800 0.020 0.000 0.934 75 D HN 0.618 nan 8.370 nan 0.000 0.475 76 T N -0.070 114.505 114.554 0.035 0.000 2.925 76 T HA 0.139 4.489 4.350 -0.000 0.000 0.245 76 T C 2.038 176.774 174.700 0.061 0.000 1.025 76 T CA 0.168 62.293 62.100 0.041 0.000 1.149 76 T CB 0.150 69.046 68.868 0.046 0.000 0.866 76 T HN 0.053 nan 8.240 nan 0.000 0.437 77 L N 0.436 121.698 121.223 0.066 0.000 2.446 77 L HA 0.313 4.653 4.340 -0.000 0.000 0.219 77 L C 1.640 178.524 176.870 0.023 0.000 1.116 77 L CA 0.187 55.070 54.840 0.072 0.000 0.844 77 L CB -0.734 41.347 42.059 0.037 0.000 0.970 77 L HN 0.523 nan 8.230 nan 0.000 0.457 78 G N 0.714 109.521 108.800 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 -0.420 174.449 174.900 -0.052 0.000 1.250 78 G CA -0.601 44.488 45.100 -0.019 0.000 0.926 78 G HN 0.153 nan 8.290 nan 0.000 0.581 79 K N 0.448 120.797 120.400 -0.085 0.000 2.312 79 K HA 0.544 4.864 4.320 -0.000 0.000 0.287 79 K C -0.090 176.370 176.600 -0.234 0.000 1.062 79 K CA 0.145 56.349 56.287 -0.138 0.000 0.934 79 K CB 0.738 33.180 32.500 -0.096 0.000 1.027 79 K HN 0.396 nan 8.250 nan 0.000 0.478 80 I N 3.171 123.471 120.570 -0.449 0.000 2.465 80 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 80 I C -0.446 175.282 176.117 -0.649 0.000 1.014 80 I CA -0.840 60.096 61.300 -0.607 0.000 1.093 80 I CB 1.799 39.238 38.000 -0.935 0.000 1.267 80 I HN 0.359 nan 8.210 nan 0.000 0.431 81 K N 6.646 126.835 120.400 -0.352 0.000 2.471 81 K HA 0.603 4.923 4.320 -0.000 0.000 0.252 81 K C -1.134 175.389 176.600 -0.128 0.000 0.938 81 K CA -0.594 55.563 56.287 -0.217 0.000 0.796 81 K CB 2.792 35.230 32.500 -0.102 0.000 1.161 81 K HN 0.480 nan 8.250 nan 0.000 0.425 82 I N 3.693 124.212 120.570 -0.085 0.000 2.325 82 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 82 I C -0.077 176.032 176.117 -0.013 0.000 1.019 82 I CA -0.563 60.713 61.300 -0.041 0.000 1.302 82 I CB 0.621 38.613 38.000 -0.013 0.000 1.401 82 I HN 0.287 nan 8.210 nan 0.000 0.485 83 R N 5.555 126.055 120.500 -0.000 0.000 2.468 83 R HA 0.348 4.688 4.340 -0.000 0.000 0.302 83 R C -0.789 175.519 176.300 0.015 0.000 1.041 83 R CA -0.774 55.330 56.100 0.007 0.000 0.899 83 R CB 1.267 31.571 30.300 0.008 0.000 1.167 83 R HN 0.567 nan 8.270 nan 0.000 0.483 84 N N 0.251 118.959 118.700 0.013 0.000 2.508 84 N HA 0.069 4.809 4.740 -0.000 0.000 0.264 84 N C 1.063 176.576 175.510 0.007 0.000 1.216 84 N CA 1.189 54.248 53.050 0.014 0.000 0.943 84 N CB 0.983 39.478 38.487 0.013 0.000 1.113 84 N HN 0.785 nan 8.380 nan 0.000 0.447 85 G N 0.626 109.428 108.800 0.003 0.000 2.203 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 85 G C -0.153 174.743 174.900 -0.006 0.000 1.012 85 G CA 0.398 45.496 45.100 -0.003 0.000 0.749 85 G HN 0.430 nan 8.290 nan 0.000 0.512 86 K N 0.981 121.380 120.400 -0.002 0.000 2.172 86 K HA 0.553 4.873 4.320 -0.000 0.000 0.276 86 K C 0.887 177.477 176.600 -0.016 0.000 1.013 86 K CA 0.134 56.412 56.287 -0.014 0.000 0.913 86 K CB 1.601 34.092 32.500 -0.016 0.000 1.055 86 K HN 0.525 nan 8.250 nan 0.000 0.461 87 S N 0.744 116.425 115.700 -0.032 0.000 2.645 87 S HA 0.123 4.593 4.470 -0.000 0.000 0.266 87 S C 0.586 175.152 174.600 -0.056 0.000 1.258 87 S CA -0.409 57.771 58.200 -0.034 0.000 0.990 87 S CB 0.794 63.971 63.200 -0.038 0.000 0.967 87 S HN 0.422 nan 8.310 nan 0.000 0.556 88 D N 1.475 121.844 120.400 -0.053 0.000 2.116 88 D HA -0.090 4.550 4.640 -0.000 0.000 0.193 88 D C 2.212 178.407 176.300 -0.176 0.000 0.998 88 D CA 2.053 56.002 54.000 -0.086 0.000 0.836 88 D CB -0.893 39.876 40.800 -0.052 0.000 0.951 88 D HN 0.709 nan 8.370 nan 0.000 0.449 89 A N 0.575 123.308 122.820 -0.145 0.000 1.908 89 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 89 A C 2.105 179.563 177.584 -0.210 0.000 1.181 89 A CA 1.682 53.613 52.037 -0.176 0.000 0.627 89 A CB -0.674 18.260 19.000 -0.111 0.000 0.818 89 A HN 0.263 nan 8.150 nan 0.000 0.445 90 Q N -1.000 118.707 119.800 -0.154 0.000 2.124 90 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 90 Q C 2.183 178.072 176.000 -0.184 0.000 0.977 90 Q CA 1.558 57.279 55.803 -0.138 0.000 0.850 90 Q CB -0.309 28.380 28.738 -0.083 0.000 0.901 90 Q HN 0.726 nan 8.270 nan 0.000 0.429 91 M N 0.538 120.011 119.600 -0.213 0.000 2.108 91 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 91 M C 2.169 178.153 176.300 -0.526 0.000 1.066 91 M CA 1.407 56.575 55.300 -0.220 0.000 1.107 91 M CB -0.256 32.259 32.600 -0.141 0.000 1.356 91 M HN 0.002 nan 8.290 nan 0.000 0.406 92 K N 0.597 120.433 120.400 -0.940 0.000 2.515 92 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 92 K C 1.154 177.334 176.600 -0.700 0.000 1.038 92 K CA 0.924 56.271 56.287 -1.568 0.000 0.967 92 K CB 0.138 31.928 32.500 -1.183 0.000 0.780 92 K HN 0.414 nan 8.250 nan 0.000 0.483 93 E N 0.167 120.153 120.200 -0.357 0.000 2.442 93 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 93 E C -0.177 176.393 176.600 -0.050 0.000 1.030 93 E CA -0.008 56.302 56.400 -0.151 0.000 0.869 93 E CB 0.339 29.972 29.700 -0.112 0.000 0.857 93 E HN 0.176 nan 8.360 nan 0.000 0.505 94 E N 1.564 121.749 120.200 -0.025 0.000 2.383 94 E HA -0.017 4.333 4.350 -0.000 0.000 0.264 94 E C -0.863 175.836 176.600 0.165 0.000 1.050 94 E CA 0.012 56.456 56.400 0.074 0.000 0.896 94 E CB 0.769 30.529 29.700 0.100 0.000 0.982 94 E HN -0.133 nan 8.360 nan 0.000 0.424 95 D N 2.115 122.574 120.400 0.099 0.000 2.468 95 D HA 0.501 5.141 4.640 -0.000 0.000 0.218 95 D C -1.406 174.929 176.300 0.059 0.000 1.155 95 D CA -0.039 54.014 54.000 0.089 0.000 0.924 95 D CB -0.113 40.714 40.800 0.044 0.000 1.029 95 D HN 0.453 nan 8.370 nan 0.000 0.515 96 A N 2.948 125.813 122.820 0.074 0.000 2.586 96 A HA 0.314 4.634 4.320 -0.000 0.000 0.290 96 A C 0.226 177.752 177.584 -0.095 0.000 1.086 96 A CA -0.704 51.324 52.037 -0.015 0.000 0.665 96 A CB 1.015 20.000 19.000 -0.024 0.000 1.279 96 A HN 0.323 nan 8.150 nan 0.000 0.423 97 D N -0.366 119.951 120.400 -0.139 0.000 2.183 97 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 97 D C 0.051 176.192 176.300 -0.265 0.000 0.962 97 D CA 1.439 55.323 54.000 -0.194 0.000 0.849 97 D CB 0.237 40.963 40.800 -0.123 0.000 0.978 97 D HN 0.386 nan 8.370 nan 0.000 0.488 98 L N 0.848 121.954 121.223 -0.195 0.000 2.436 98 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 98 L C -0.967 175.860 176.870 -0.072 0.000 0.974 98 L CA -0.741 54.001 54.840 -0.164 0.000 0.826 98 L CB 3.221 45.193 42.059 -0.146 0.000 1.291 98 L HN -0.358 nan 8.230 nan 0.000 0.406 99 V N 4.054 124.004 119.914 0.061 0.000 2.495 99 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 99 V C -0.164 175.987 176.094 0.094 0.000 1.031 99 V CA -0.345 62.024 62.300 0.115 0.000 0.871 99 V CB 2.300 34.296 31.823 0.287 0.000 0.988 99 V HN 0.500 nan 8.190 nan 0.000 0.432 100 I N 3.650 124.230 120.570 0.018 0.000 2.406 100 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 100 I C -0.234 175.906 176.117 0.038 0.000 0.999 100 I CA -0.090 61.214 61.300 0.007 0.000 1.124 100 I CB 2.085 39.973 38.000 -0.186 0.000 1.289 100 I HN 0.531 nan 8.210 nan 0.000 0.441 101 T N 7.190 121.820 114.554 0.127 0.000 2.890 101 T HA 0.352 4.702 4.350 -0.000 0.000 0.295 101 T C -2.591 172.216 174.700 0.179 0.000 0.993 101 T CA -1.253 60.915 62.100 0.113 0.000 0.979 101 T CB 1.755 70.678 68.868 0.091 0.000 0.967 101 T HN 0.321 nan 8.240 nan 0.000 0.441 102 P HA 0.261 nan 4.420 nan 0.000 0.269 102 P C -0.891 176.473 177.300 0.107 0.000 1.209 102 P CA -0.310 62.905 63.100 0.193 0.000 0.776 102 P CB 0.837 32.619 31.700 0.137 0.000 0.876 103 V N 3.381 123.357 119.914 0.103 0.000 2.444 103 V HA 0.162 4.282 4.120 -0.000 0.000 0.294 103 V C 0.567 176.629 176.094 -0.054 0.000 1.022 103 V CA -0.414 61.904 62.300 0.031 0.000 0.850 103 V CB 1.622 33.485 31.823 0.066 0.000 0.992 103 V HN 0.450 nan 8.190 nan 0.000 0.426 104 E N 4.079 124.169 120.200 -0.184 0.000 2.122 104 E HA 0.251 4.601 4.350 -0.000 0.000 0.288 104 E C 0.963 177.552 176.600 -0.019 0.000 1.260 104 E CA -0.007 56.151 56.400 -0.403 0.000 1.344 104 E CB 1.095 30.484 29.700 -0.518 0.000 1.337 104 E HN 0.865 nan 8.360 nan 0.000 0.484 105 G N 1.264 110.130 108.800 0.109 0.000 3.453 105 G HA2 0.004 3.964 3.960 -0.000 0.000 0.263 105 G HA3 0.004 3.964 3.960 -0.000 0.000 0.263 105 G C 0.839 175.825 174.900 0.143 0.000 1.060 105 G CA -0.718 44.447 45.100 0.109 0.000 0.793 105 G HN 0.332 nan 8.290 nan 0.000 0.532 106 R N -0.352 120.301 120.500 0.255 0.000 3.264 106 R HA -0.247 4.093 4.340 -0.000 0.000 0.251 106 R C 1.396 177.728 176.300 0.052 0.000 0.971 106 R CA 0.759 56.936 56.100 0.127 0.000 0.658 106 R CB -1.665 28.679 30.300 0.072 0.000 1.095 106 R HN 0.389 nan 8.270 nan 0.000 0.443 107 A N -0.287 122.572 122.820 0.063 0.000 2.206 107 A HA 0.188 4.508 4.320 -0.000 0.000 0.211 107 A C 0.312 177.885 177.584 -0.020 0.000 1.158 107 A CA 0.529 52.576 52.037 0.016 0.000 0.761 107 A CB 0.280 19.288 19.000 0.013 0.000 0.801 107 A HN 0.189 nan 8.150 nan 0.000 0.473 108 L N -0.290 120.912 121.223 -0.035 0.000 2.362 108 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 108 L C 0.003 176.814 176.870 -0.099 0.000 0.998 108 L CA -0.653 54.144 54.840 -0.072 0.000 0.820 108 L CB 1.795 43.804 42.059 -0.083 0.000 1.270 108 L HN 0.362 nan 8.230 nan 0.000 0.415 109 E N 3.278 123.424 120.200 -0.090 0.000 2.290 109 E HA 0.499 4.849 4.350 -0.000 0.000 0.277 109 E C -1.545 174.979 176.600 -0.128 0.000 1.035 109 E CA -0.117 56.226 56.400 -0.095 0.000 0.873 109 E CB 0.804 30.461 29.700 -0.073 0.000 1.029 109 E HN 0.434 nan 8.360 nan 0.000 0.419 110 V N 3.287 123.110 119.914 -0.152 0.000 3.048 110 V HA 0.185 4.305 4.120 -0.000 0.000 0.303 110 V C -0.522 175.471 176.094 -0.169 0.000 1.214 110 V CA -0.962 61.224 62.300 -0.189 0.000 0.984 110 V CB 2.517 34.165 31.823 -0.292 0.000 1.054 110 V HN 0.707 nan 8.190 nan 0.000 0.430 111 T N 2.287 116.746 114.554 -0.159 0.000 3.016 111 T HA 0.202 4.552 4.350 -0.000 0.000 0.335 111 T C 1.229 175.832 174.700 -0.161 0.000 1.176 111 T CA -0.057 61.967 62.100 -0.127 0.000 0.987 111 T CB 1.003 69.816 68.868 -0.091 0.000 1.073 111 T HN 0.449 nan 8.240 nan 0.000 0.547 112 V N 3.383 123.193 119.914 -0.173 0.000 2.311 112 V HA -0.254 3.866 4.120 -0.000 0.000 0.256 112 V C 2.569 178.577 176.094 -0.143 0.000 1.077 112 V CA 2.626 64.811 62.300 -0.192 0.000 1.067 112 V CB -0.739 31.005 31.823 -0.133 0.000 0.659 112 V HN 0.938 nan 8.190 nan 0.000 0.451 113 G N -1.986 106.761 108.800 -0.088 0.000 2.598 113 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 113 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 113 G C 1.372 176.245 174.900 -0.045 0.000 1.131 113 G CA 0.425 45.495 45.100 -0.051 0.000 0.785 113 G HN 0.599 nan 8.290 nan 0.000 0.539 114 Q N -0.179 119.578 119.800 -0.072 0.000 2.269 114 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 114 Q C 0.512 176.496 176.000 -0.027 0.000 0.946 114 Q CA 0.105 55.881 55.803 -0.046 0.000 0.877 114 Q CB 0.111 28.816 28.738 -0.055 0.000 0.963 114 Q HN 0.352 nan 8.270 nan 0.000 0.472 115 N N 0.028 118.669 118.700 -0.098 0.000 2.727 115 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 115 N C 0.183 175.780 175.510 0.145 0.000 1.048 115 N CA 0.667 53.702 53.050 -0.025 0.000 0.714 115 N CB -1.122 37.477 38.487 0.187 0.000 0.959 115 N HN 0.327 nan 8.380 nan 0.000 0.544 116 L N -1.333 119.895 121.223 0.008 0.000 2.500 116 L HA 0.104 4.444 4.340 -0.000 0.000 0.219 116 L C 0.574 177.563 176.870 0.198 0.000 1.057 116 L CA 0.875 55.819 54.840 0.172 0.000 0.854 116 L CB 0.352 42.456 42.059 0.076 0.000 1.078 116 L HN -0.022 nan 8.230 nan 0.000 0.480 117 T N 0.378 114.858 114.554 -0.122 0.000 2.812 117 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 117 T C -1.029 173.377 174.700 -0.490 0.000 0.990 117 T CA -0.181 61.827 62.100 -0.153 0.000 0.960 117 T CB 1.386 70.152 68.868 -0.170 0.000 0.948 117 T HN -0.234 nan 8.240 nan 0.000 0.438 118 F N 1.431 121.225 119.950 -0.259 0.000 2.540 118 F HA 0.470 4.997 4.527 -0.000 0.000 0.317 118 F C 0.460 176.029 175.800 -0.385 0.000 1.104 118 F CA -1.128 56.539 58.000 -0.556 0.000 0.913 118 F CB 1.811 40.057 39.000 -1.258 0.000 1.170 118 F HN 0.462 nan 8.300 nan 0.000 0.450 119 E N 0.959 121.098 120.200 -0.102 0.000 2.197 119 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 119 E C 0.253 177.146 176.600 0.488 0.000 0.995 119 E CA -0.331 56.162 56.400 0.155 0.000 0.808 119 E CB 1.388 31.104 29.700 0.027 0.000 1.093 119 E HN 0.875 nan 8.360 nan 0.000 0.394 120 G N 3.156 112.282 108.800 0.545 0.000 3.651 120 G HA2 0.027 3.987 3.960 -0.000 0.000 0.279 120 G HA3 0.027 3.987 3.960 -0.000 0.000 0.279 120 G C 0.122 175.289 174.900 0.446 0.000 1.024 120 G CA -0.217 45.230 45.100 0.579 0.000 0.813 120 G HN 0.513 nan 8.290 nan 0.000 0.518 121 T N 1.954 116.682 114.554 0.289 0.000 2.891 121 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 121 T C -0.395 174.447 174.700 0.237 0.000 1.025 121 T CA 0.797 62.973 62.100 0.126 0.000 1.149 121 T CB -0.046 68.876 68.868 0.091 0.000 1.007 121 T HN 0.438 nan 8.240 nan 0.000 0.528 122 F N 0.041 120.105 119.950 0.190 0.000 2.645 122 F HA 0.747 5.274 4.527 -0.000 0.000 0.310 122 F C -0.765 175.132 175.800 0.162 0.000 1.102 122 F CA -1.702 56.392 58.000 0.157 0.000 0.952 122 F CB 1.535 40.627 39.000 0.153 0.000 1.326 122 F HN 0.477 nan 8.300 nan 0.000 0.456 123 K N 1.311 121.938 120.400 0.378 0.000 2.221 123 K HA 0.872 5.192 4.320 -0.000 0.000 0.243 123 K C -1.655 175.154 176.600 0.348 0.000 0.968 123 K CA -1.099 55.349 56.287 0.268 0.000 0.846 123 K CB 2.633 35.232 32.500 0.165 0.000 1.141 123 K HN 1.001 nan 8.250 nan 0.000 0.434 124 V N 0.726 120.804 119.914 0.273 0.000 2.760 124 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 124 V C -2.050 174.187 176.094 0.239 0.000 1.077 124 V CA -0.657 61.789 62.300 0.242 0.000 0.910 124 V CB 1.425 33.376 31.823 0.212 0.000 1.008 124 V HN 0.926 nan 8.190 nan 0.000 0.424 125 W N 5.979 127.301 121.300 0.038 0.000 2.335 125 W HA 0.478 5.138 4.660 -0.000 0.000 0.307 125 W C 0.127 176.654 176.519 0.012 0.000 1.117 125 W CA -0.789 56.570 57.345 0.022 0.000 1.228 125 W CB 0.863 30.331 29.460 0.013 0.000 1.240 125 W HN 0.846 nan 8.180 nan 0.000 0.468 126 N N 5.158 123.676 118.700 -0.304 0.000 2.602 126 N HA -0.001 4.739 4.740 -0.000 0.000 0.238 126 N C 0.067 175.132 175.510 -0.742 0.000 1.084 126 N CA -0.038 52.772 53.050 -0.401 0.000 0.952 126 N CB -0.095 38.298 38.487 -0.158 0.000 1.244 126 N HN 0.688 nan 8.380 nan 0.000 0.512 127 N N 2.818 120.883 118.700 -1.059 0.000 2.597 127 N HA 0.046 4.786 4.740 -0.000 0.000 0.269 127 N C -0.880 174.360 175.510 -0.449 0.000 1.204 127 N CA -0.029 52.386 53.050 -1.058 0.000 0.947 127 N CB 0.390 37.973 38.487 -1.507 0.000 1.258 127 N HN 0.377 nan 8.380 nan 0.000 0.508 128 T N -0.898 113.492 114.554 -0.275 0.000 2.924 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.291 128 T C 1.143 175.800 174.700 -0.073 0.000 1.045 128 T CA -0.664 61.365 62.100 -0.118 0.000 1.015 128 T CB 1.730 70.611 68.868 0.021 0.000 1.103 128 T HN 0.209 nan 8.240 nan 0.000 0.496 129 S N 0.809 116.465 115.700 -0.073 0.000 2.720 129 S HA 0.133 4.603 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 -0.066 58.098 58.200 -0.059 0.000 0.943 129 S CB -0.157 62.998 63.200 -0.074 0.000 0.779 129 S HN 0.608 nan 8.310 nan 0.000 0.526 130 R N 0.751 121.256 120.500 0.009 0.000 2.643 130 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 130 R C -1.327 175.096 176.300 0.205 0.000 1.037 130 R CA -0.753 55.390 56.100 0.072 0.000 0.894 130 R CB 1.145 31.434 30.300 -0.018 0.000 1.238 130 R HN 0.173 nan 8.270 nan 0.000 0.459 131 K N 3.775 124.257 120.400 0.136 0.000 2.511 131 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 131 K C -0.642 176.010 176.600 0.087 0.000 1.008 131 K CA 0.378 56.720 56.287 0.092 0.000 1.050 131 K CB 0.365 32.902 32.500 0.062 0.000 0.889 131 K HN 0.492 nan 8.250 nan 0.000 0.484 132 I N 3.785 124.317 120.570 -0.063 0.000 2.648 132 I HA 0.261 4.431 4.170 -0.000 0.000 0.304 132 I C -0.931 175.060 176.117 -0.209 0.000 1.009 132 I CA -0.912 60.197 61.300 -0.319 0.000 1.114 132 I CB 1.528 39.234 38.000 -0.490 0.000 1.293 132 I HN 0.713 nan 8.210 nan 0.000 0.449 133 N N 7.721 126.270 118.700 -0.252 0.000 2.314 133 N HA 0.470 5.210 4.740 -0.000 0.000 0.294 133 N C -1.271 174.120 175.510 -0.199 0.000 1.029 133 N CA -0.384 52.577 53.050 -0.148 0.000 0.845 133 N CB 2.503 40.945 38.487 -0.076 0.000 1.321 133 N HN 0.403 nan 8.380 nan 0.000 0.481 134 I N 1.427 121.889 120.570 -0.179 0.000 2.359 134 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 134 I C 0.878 176.868 176.117 -0.213 0.000 1.018 134 I CA -0.305 60.781 61.300 -0.357 0.000 1.173 134 I CB 1.085 38.735 38.000 -0.583 0.000 1.326 134 I HN 0.577 nan 8.210 nan 0.000 0.462 135 T N 0.555 115.031 114.554 -0.130 0.000 3.200 135 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 135 T C 0.275 174.963 174.700 -0.019 0.000 1.009 135 T CA -0.449 61.703 62.100 0.086 0.000 0.907 135 T CB 0.471 69.434 68.868 0.160 0.000 1.120 135 T HN 0.699 nan 8.240 nan 0.000 0.534 136 G N 0.930 109.509 108.800 -0.368 0.000 2.632 136 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 136 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 136 G C -2.063 172.486 174.900 -0.586 0.000 1.465 136 G CA -0.730 43.935 45.100 -0.725 0.000 0.824 136 G HN 0.308 nan 8.290 nan 0.000 0.509 137 M N 1.004 120.266 119.600 -0.563 0.000 2.365 137 M HA 0.560 5.040 4.480 -0.000 0.000 0.288 137 M C -2.163 174.195 176.300 0.096 0.000 1.152 137 M CA -0.514 54.744 55.300 -0.071 0.000 0.948 137 M CB 2.108 34.781 32.600 0.122 0.000 1.729 137 M HN 0.786 nan 8.290 nan 0.000 0.487 138 Q N 4.266 124.145 119.800 0.131 0.000 2.331 138 Q HA 0.540 4.880 4.340 -0.000 0.000 0.272 138 Q C -1.852 174.238 176.000 0.150 0.000 1.062 138 Q CA -0.660 55.227 55.803 0.141 0.000 0.806 138 Q CB 2.406 31.213 28.738 0.114 0.000 1.312 138 Q HN 0.782 nan 8.270 nan 0.000 0.431 139 M N 4.120 123.780 119.600 0.101 0.000 2.047 139 M HA 0.323 4.803 4.480 -0.000 0.000 0.342 139 M C -1.252 175.189 176.300 0.236 0.000 1.058 139 M CA -0.499 54.842 55.300 0.067 0.000 0.991 139 M CB 1.257 33.788 32.600 -0.115 0.000 1.474 139 M HN 0.437 nan 8.290 nan 0.000 0.419 140 V N 7.252 127.353 119.914 0.313 0.000 2.370 140 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 140 V C -2.146 174.180 176.094 0.386 0.000 1.029 140 V CA -1.752 60.738 62.300 0.317 0.000 0.870 140 V CB 1.264 33.256 31.823 0.282 0.000 0.984 140 V HN 0.603 nan 8.190 nan 0.000 0.451 141 P HA 0.105 nan 4.420 nan 0.000 0.267 141 P C -0.402 176.860 177.300 -0.063 0.000 1.205 141 P CA -0.170 62.986 63.100 0.092 0.000 0.765 141 P CB 0.445 32.298 31.700 0.255 0.000 0.828 142 K N 4.343 124.619 120.400 -0.208 0.000 2.322 142 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 142 K C -0.113 176.453 176.600 -0.057 0.000 1.042 142 K CA -0.433 55.784 56.287 -0.117 0.000 0.958 142 K CB 0.114 32.532 32.500 -0.137 0.000 0.984 142 K HN 0.410 nan 8.250 nan 0.000 0.473 143 I N 5.082 125.637 120.570 -0.026 0.000 2.517 143 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 143 I C 0.604 176.730 176.117 0.014 0.000 1.106 143 I CA -0.458 60.868 61.300 0.043 0.000 1.402 143 I CB 0.259 38.273 38.000 0.023 0.000 1.399 143 I HN 0.750 nan 8.210 nan 0.000 0.535 144 N N 7.848 126.562 118.700 0.023 0.000 2.379 144 N HA 0.268 5.008 4.740 -0.000 0.000 0.260 144 N C -2.162 173.349 175.510 0.002 0.000 1.254 144 N CA -1.914 51.132 53.050 -0.006 0.000 0.958 144 N CB -0.206 38.269 38.487 -0.019 0.000 1.208 144 N HN 0.158 nan 8.380 nan 0.000 0.532 145 P HA -0.034 nan 4.420 nan 0.000 0.219 145 P C 0.326 177.626 177.300 0.001 0.000 1.146 145 P CA 1.286 64.384 63.100 -0.004 0.000 0.808 145 P CB 0.110 31.805 31.700 -0.008 0.000 0.779 146 S N -0.952 114.748 115.700 0.000 0.000 2.631 146 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 146 S C 0.485 175.092 174.600 0.012 0.000 0.958 146 S CA 0.007 58.207 58.200 0.001 0.000 0.920 146 S CB -0.703 62.492 63.200 -0.007 0.000 0.776 146 S HN 0.202 nan 8.310 nan 0.000 0.517 147 K N -0.291 120.124 120.400 0.026 0.000 3.192 147 K HA -0.184 4.136 4.320 -0.000 0.000 0.278 147 K C -0.099 176.550 176.600 0.082 0.000 1.164 147 K CA 0.543 56.861 56.287 0.052 0.000 0.816 147 K CB -2.106 30.419 32.500 0.041 0.000 1.256 147 K HN 0.440 nan 8.250 nan 0.000 0.497 148 A N 0.703 123.564 122.820 0.069 0.000 2.386 148 A HA 0.917 5.237 4.320 -0.000 0.000 0.308 148 A C -0.542 177.121 177.584 0.133 0.000 1.128 148 A CA -0.728 51.331 52.037 0.037 0.000 0.789 148 A CB 0.923 19.895 19.000 -0.046 0.000 1.325 148 A HN 0.441 nan 8.150 nan 0.000 0.437 149 F N -1.271 118.658 119.950 -0.034 0.000 2.654 149 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 149 F C -0.938 174.843 175.800 -0.032 0.000 1.108 149 F CA -1.285 56.684 58.000 -0.051 0.000 0.957 149 F CB 0.876 39.856 39.000 -0.032 0.000 1.309 149 F HN 0.293 nan 8.300 nan 0.000 0.446 150 V N 2.446 122.417 119.914 0.095 0.000 2.458 150 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 150 V C 0.934 177.133 176.094 0.175 0.000 1.009 150 V CA 1.065 63.394 62.300 0.047 0.000 1.091 150 V CB 0.373 32.217 31.823 0.035 0.000 0.960 150 V HN 1.105 nan 8.190 nan 0.000 0.476 151 G N 3.323 112.122 108.800 -0.001 0.000 3.690 151 G HA2 0.217 4.177 3.960 -0.000 0.000 0.283 151 G HA3 0.217 4.177 3.960 -0.000 0.000 0.283 151 G C 0.601 175.579 174.900 0.129 0.000 1.057 151 G CA 0.398 45.546 45.100 0.080 0.000 0.821 151 G HN 0.747 nan 8.290 nan 0.000 0.526 152 S N 0.199 115.996 115.700 0.163 0.000 2.641 152 S HA 0.479 4.949 4.470 -0.000 0.000 0.261 152 S C 0.875 175.606 174.600 0.218 0.000 1.257 152 S CA 0.124 58.425 58.200 0.168 0.000 0.983 152 S CB 0.860 64.168 63.200 0.180 0.000 0.990 152 S HN 0.665 nan 8.310 nan 0.000 0.572 153 S N 0.888 116.694 115.700 0.176 0.000 2.558 153 S HA 0.165 4.635 4.470 -0.000 0.000 0.288 153 S C -0.187 174.525 174.600 0.185 0.000 1.318 153 S CA -0.640 57.648 58.200 0.148 0.000 1.056 153 S CB -0.336 62.922 63.200 0.096 0.000 0.853 153 S HN 0.823 nan 8.310 nan 0.000 0.505 154 N N 1.582 120.355 118.700 0.121 0.000 2.549 154 N HA 0.281 5.021 4.740 -0.000 0.000 0.281 154 N C -1.847 173.638 175.510 -0.043 0.000 1.084 154 N CA -0.314 52.757 53.050 0.035 0.000 0.862 154 N CB 1.845 40.451 38.487 0.198 0.000 1.333 154 N HN 0.693 nan 8.380 nan 0.000 0.523 155 T N 1.676 116.148 114.554 -0.137 0.000 2.864 155 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 155 T C -0.384 174.254 174.700 -0.103 0.000 1.011 155 T CA -0.338 61.712 62.100 -0.083 0.000 0.975 155 T CB 0.909 69.740 68.868 -0.061 0.000 0.962 155 T HN 0.256 nan 8.240 nan 0.000 0.448 156 S N 2.312 117.994 115.700 -0.030 0.000 2.651 156 S HA 0.842 5.312 4.470 -0.000 0.000 0.291 156 S C 0.066 174.684 174.600 0.030 0.000 1.141 156 S CA -0.849 57.366 58.200 0.025 0.000 1.027 156 S CB 1.283 64.554 63.200 0.119 0.000 1.043 156 S HN 0.865 nan 8.310 nan 0.000 0.530 157 S N 1.066 116.783 115.700 0.027 0.000 2.595 157 S HA 0.934 5.404 4.470 -0.000 0.000 0.281 157 S C -1.070 173.506 174.600 -0.039 0.000 1.117 157 S CA -0.890 57.228 58.200 -0.136 0.000 0.873 157 S CB 1.300 64.403 63.200 -0.160 0.000 1.108 157 S HN 0.805 nan 8.310 nan 0.000 0.477 158 F N -2.270 117.598 119.950 -0.137 0.000 2.807 158 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 158 F C -1.299 174.353 175.800 -0.246 0.000 1.162 158 F CA -0.898 56.914 58.000 -0.314 0.000 0.910 158 F CB 1.111 39.880 39.000 -0.385 0.000 1.314 158 F HN 0.502 nan 8.300 nan 0.000 0.454 159 T N 2.359 116.845 114.554 -0.112 0.000 2.864 159 T HA 0.498 4.848 4.350 -0.000 0.000 0.310 159 T C -2.849 171.958 174.700 0.179 0.000 1.040 159 T CA -1.228 60.866 62.100 -0.011 0.000 0.977 159 T CB 1.361 70.182 68.868 -0.077 0.000 0.976 159 T HN 0.312 nan 8.240 nan 0.000 0.459 160 P HA 0.227 nan 4.420 nan 0.000 0.267 160 P C -0.856 176.604 177.300 0.266 0.000 1.201 160 P CA -0.321 63.033 63.100 0.424 0.000 0.775 160 P CB 0.609 32.501 31.700 0.320 0.000 0.854 161 V N 1.584 121.643 119.914 0.242 0.000 2.932 161 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 161 V C -1.063 175.075 176.094 0.073 0.000 1.147 161 V CA -0.469 61.916 62.300 0.143 0.000 0.951 161 V CB 2.368 34.285 31.823 0.157 0.000 1.031 161 V HN 0.664 nan 8.190 nan 0.000 0.426 162 S N 6.855 122.586 115.700 0.052 0.000 2.454 162 S HA 0.803 5.273 4.470 -0.000 0.000 0.306 162 S C -0.822 173.792 174.600 0.024 0.000 1.100 162 S CA -0.668 57.545 58.200 0.022 0.000 1.087 162 S CB 1.361 64.577 63.200 0.027 0.000 1.019 162 S HN 0.674 nan 8.310 nan 0.000 0.480 163 I N 2.640 123.212 120.570 0.005 0.000 2.410 163 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 163 I C -0.660 175.467 176.117 0.017 0.000 1.009 163 I CA -0.784 60.528 61.300 0.020 0.000 1.111 163 I CB 1.552 39.564 38.000 0.019 0.000 1.262 163 I HN 0.555 nan 8.210 nan 0.000 0.443 164 D N 5.202 125.623 120.400 0.034 0.000 2.371 164 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 164 D C 0.138 176.457 176.300 0.032 0.000 1.218 164 D CA -0.166 53.856 54.000 0.036 0.000 0.945 164 D CB 0.691 41.517 40.800 0.042 0.000 1.137 164 D HN 0.447 nan 8.370 nan 0.000 0.464 165 E N 0.360 120.577 120.200 0.027 0.000 2.608 165 E HA -0.090 4.260 4.350 -0.000 0.000 0.259 165 E C 0.156 176.781 176.600 0.042 0.000 0.951 165 E CA 0.552 56.958 56.400 0.009 0.000 0.945 165 E CB 0.227 29.934 29.700 0.012 0.000 0.916 165 E HN 0.414 nan 8.360 nan 0.000 0.477 166 D N 1.243 121.655 120.400 0.021 0.000 2.978 166 D HA -0.205 4.435 4.640 -0.000 0.000 0.205 166 D C -0.601 175.914 176.300 0.358 0.000 1.093 166 D CA 1.627 55.764 54.000 0.228 0.000 1.006 166 D CB -0.412 40.535 40.800 0.244 0.000 1.116 166 D HN 0.575 nan 8.370 nan 0.000 0.419 167 E N -0.569 119.754 120.200 0.205 0.000 2.342 167 E HA 0.464 4.814 4.350 -0.000 0.000 0.257 167 E C -0.209 176.557 176.600 0.278 0.000 1.150 167 E CA -0.668 55.857 56.400 0.207 0.000 0.926 167 E CB 1.637 31.407 29.700 0.117 0.000 1.074 167 E HN -0.024 nan 8.360 nan 0.000 0.449 168 V N 1.007 121.049 119.914 0.214 0.000 2.444 168 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 168 V C 0.159 176.333 176.094 0.132 0.000 1.022 168 V CA -0.605 61.817 62.300 0.204 0.000 0.850 168 V CB 1.544 33.464 31.823 0.161 0.000 0.992 168 V HN 0.743 nan 8.190 nan 0.000 0.426 169 G N 2.203 111.078 108.800 0.126 0.000 2.481 169 G HA2 0.701 4.661 3.960 -0.000 0.000 0.315 169 G HA3 0.701 4.661 3.960 -0.000 0.000 0.315 169 G C -0.381 174.579 174.900 0.100 0.000 1.231 169 G CA -0.519 44.639 45.100 0.097 0.000 0.968 169 G HN 0.702 nan 8.290 nan 0.000 0.482 170 T N -1.495 113.103 114.554 0.074 0.000 2.794 170 T HA 0.580 4.929 4.350 -0.000 0.000 0.280 170 T C -1.039 173.681 174.700 0.034 0.000 0.987 170 T CA -0.654 61.474 62.100 0.048 0.000 0.993 170 T CB 1.527 70.412 68.868 0.029 0.000 0.939 170 T HN 0.360 nan 8.240 nan 0.000 0.449 171 F N 4.543 124.319 119.950 -0.290 0.000 2.293 171 F HA 0.531 5.058 4.527 -0.000 0.000 0.370 171 F C -0.550 175.042 175.800 -0.346 0.000 1.090 171 F CA -1.459 56.315 58.000 -0.377 0.000 1.133 171 F CB 0.413 38.993 39.000 -0.700 0.000 1.360 171 F HN 0.486 nan 8.300 nan 0.000 0.489 172 V N 5.924 125.558 119.914 -0.466 0.000 2.572 172 V HA 0.290 4.410 4.120 -0.000 0.000 0.291 172 V C 0.263 176.027 176.094 -0.549 0.000 1.039 172 V CA -0.044 62.039 62.300 -0.362 0.000 1.055 172 V CB 0.189 31.896 31.823 -0.194 0.000 0.969 172 V HN 0.983 nan 8.190 nan 0.000 0.482 173 C N 2.704 121.823 119.300 -0.302 0.000 3.285 173 C HA 1.030 5.490 4.460 -0.000 0.000 0.325 173 C C -0.093 174.937 174.990 0.068 0.000 1.304 173 C CA -0.037 58.885 59.018 -0.160 0.000 1.319 173 C CB 1.184 28.808 27.740 -0.193 0.000 1.640 173 C HN 1.329 nan 8.230 nan 0.000 0.477 174 G N 0.375 109.251 108.800 0.128 0.000 2.506 174 G HA2 0.777 4.737 3.960 -0.000 0.000 0.292 174 G HA3 0.777 4.737 3.960 -0.000 0.000 0.292 174 G C -1.468 173.535 174.900 0.172 0.000 1.425 174 G CA -0.232 44.995 45.100 0.211 0.000 0.788 174 G HN 1.147 nan 8.290 nan 0.000 0.490 175 T N 0.177 114.843 114.554 0.187 0.000 2.933 175 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 175 T C -0.813 173.743 174.700 -0.241 0.000 1.092 175 T CA -0.429 61.630 62.100 -0.068 0.000 1.008 175 T CB 1.996 70.780 68.868 -0.140 0.000 1.102 175 T HN 0.536 nan 8.240 nan 0.000 0.469 176 T N 2.750 117.095 114.554 -0.348 0.000 2.792 176 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 176 T C -0.879 173.610 174.700 -0.351 0.000 0.990 176 T CA -0.421 61.539 62.100 -0.234 0.000 0.960 176 T CB 0.292 69.098 68.868 -0.103 0.000 0.939 176 T HN 0.338 nan 8.240 nan 0.000 0.439 177 F N 0.453 120.475 119.950 0.119 0.000 2.470 177 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 177 F C 1.602 177.461 175.800 0.097 0.000 1.072 177 F CA -0.937 57.141 58.000 0.130 0.000 0.989 177 F CB 1.092 40.200 39.000 0.181 0.000 1.193 177 F HN 0.678 nan 8.300 nan 0.000 0.481 178 G N 0.678 109.644 108.800 0.277 0.000 2.598 178 G HA2 0.343 4.303 3.960 -0.000 0.000 0.215 178 G HA3 0.343 4.303 3.960 -0.000 0.000 0.215 178 G C 0.061 175.053 174.900 0.153 0.000 1.131 178 G CA 0.725 45.926 45.100 0.168 0.000 0.785 178 G HN 0.760 nan 8.290 nan 0.000 0.539 179 A N -0.589 122.348 122.820 0.194 0.000 2.539 179 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 179 A C -2.992 174.683 177.584 0.152 0.000 1.073 179 A CA -1.386 50.732 52.037 0.134 0.000 0.700 179 A CB 1.283 20.341 19.000 0.096 0.000 1.296 179 A HN -0.022 nan 8.150 nan 0.000 0.405 180 P HA 0.164 nan 4.420 nan 0.000 0.266 180 P C -0.461 176.895 177.300 0.094 0.000 1.195 180 P CA 0.092 63.264 63.100 0.120 0.000 0.768 180 P CB 0.249 31.997 31.700 0.080 0.000 0.838 181 I N 2.175 122.820 120.570 0.126 0.000 2.428 181 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 181 I C 0.674 176.815 176.117 0.040 0.000 1.019 181 I CA -0.306 61.001 61.300 0.013 0.000 1.351 181 I CB 0.430 38.369 38.000 -0.102 0.000 1.412 181 I HN 0.364 nan 8.210 nan 0.000 0.513 182 A N 4.370 127.184 122.820 -0.011 0.000 2.498 182 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 182 A C 0.425 177.992 177.584 -0.028 0.000 1.075 182 A CA -0.131 51.907 52.037 0.001 0.000 0.714 182 A CB 1.455 20.457 19.000 0.003 0.000 1.299 182 A HN 0.750 nan 8.150 nan 0.000 0.407 183 A N 0.390 123.202 122.820 -0.014 0.000 2.119 183 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 183 A C 1.118 178.683 177.584 -0.033 0.000 1.153 183 A CA 1.433 53.455 52.037 -0.024 0.000 0.692 183 A CB -0.792 18.206 19.000 -0.004 0.000 0.799 183 A HN 0.863 nan 8.150 nan 0.000 0.458 184 T N 0.930 115.468 114.554 -0.026 0.000 2.905 184 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 184 T C 1.071 175.746 174.700 -0.041 0.000 1.024 184 T CA 0.888 62.972 62.100 -0.027 0.000 1.151 184 T CB 0.361 69.217 68.868 -0.020 0.000 0.987 184 T HN 1.577 nan 8.240 nan 0.000 0.535 185 A N 2.697 125.495 122.820 -0.037 0.000 2.832 185 A HA 0.004 4.324 4.320 -0.000 0.000 0.280 185 A C 1.700 179.249 177.584 -0.059 0.000 1.464 185 A CA 1.218 53.230 52.037 -0.042 0.000 0.804 185 A CB -2.177 16.798 19.000 -0.042 0.000 1.020 185 A HN 2.551 nan 8.150 nan 0.000 0.563 186 G N -2.525 106.237 108.800 -0.065 0.000 2.203 186 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.263 186 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.263 186 G C 1.751 176.559 174.900 -0.154 0.000 1.012 186 G CA 1.187 46.232 45.100 -0.092 0.000 0.749 186 G HN 2.317 nan 8.290 nan 0.000 0.512 187 G N 0.177 108.893 108.800 -0.139 0.000 2.708 187 G HA2 0.075 4.035 3.960 -0.000 0.000 0.210 187 G HA3 0.075 4.035 3.960 -0.000 0.000 0.210 187 G C 1.041 175.783 174.900 -0.263 0.000 1.141 187 G CA 1.028 46.014 45.100 -0.189 0.000 0.788 187 G HN 1.065 nan 8.290 nan 0.000 0.531 188 N N -1.002 117.572 118.700 -0.211 0.000 2.204 188 N HA 0.276 5.016 4.740 -0.000 0.000 0.219 188 N C 0.021 175.471 175.510 -0.099 0.000 1.151 188 N CA -0.400 52.582 53.050 -0.113 0.000 0.867 188 N CB 0.239 38.693 38.487 -0.056 0.000 1.043 188 N HN 0.089 nan 8.380 nan 0.000 0.516 189 L N 1.091 122.090 121.223 -0.373 0.000 2.295 189 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 189 L C -1.044 175.472 176.870 -0.590 0.000 1.035 189 L CA -0.779 53.904 54.840 -0.262 0.000 0.806 189 L CB 0.700 42.652 42.059 -0.178 0.000 1.214 189 L HN 0.039 nan 8.230 nan 0.000 0.426 190 F N 0.041 119.981 119.950 -0.017 0.000 2.685 190 F HA 0.419 4.946 4.527 -0.000 0.000 0.315 190 F C -0.501 175.245 175.800 -0.091 0.000 1.126 190 F CA -0.964 57.018 58.000 -0.031 0.000 0.950 190 F CB 1.848 40.824 39.000 -0.039 0.000 1.360 190 F HN 0.301 nan 8.300 nan 0.000 0.469 191 D N 2.184 122.652 120.400 0.113 0.000 2.471 191 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 191 D C -1.005 175.182 176.300 -0.188 0.000 1.116 191 D CA -0.176 53.750 54.000 -0.124 0.000 0.853 191 D CB 2.132 42.830 40.800 -0.170 0.000 1.123 191 D HN 0.454 nan 8.370 nan 0.000 0.540 192 M N 3.351 122.792 119.600 -0.265 0.000 2.120 192 M HA 0.235 4.715 4.480 -0.000 0.000 0.354 192 M C -1.460 174.660 176.300 -0.300 0.000 1.287 192 M CA -0.374 54.805 55.300 -0.202 0.000 1.103 192 M CB 0.471 32.965 32.600 -0.176 0.000 1.623 192 M HN 0.222 nan 8.290 nan 0.000 0.471 193 Y N 4.569 124.854 120.300 -0.025 0.000 2.335 193 Y HA 0.469 5.019 4.550 -0.000 0.000 0.339 193 Y C -0.080 175.809 175.900 -0.018 0.000 0.987 193 Y CA -0.741 57.343 58.100 -0.028 0.000 1.140 193 Y CB 1.272 39.719 38.460 -0.021 0.000 1.173 193 Y HN 0.500 nan 8.280 nan 0.000 0.486 194 V N 0.635 120.589 119.914 0.067 0.000 2.417 194 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 194 V C -0.696 175.379 176.094 -0.031 0.000 1.024 194 V CA -0.871 61.424 62.300 -0.009 0.000 0.861 194 V CB 1.176 32.980 31.823 -0.031 0.000 0.985 194 V HN 0.804 nan 8.190 nan 0.000 0.436 195 H N 3.930 122.902 119.070 -0.165 0.000 2.668 195 H HA 0.679 5.235 4.556 -0.000 0.000 0.303 195 H C -0.688 174.526 175.328 -0.189 0.000 1.074 195 H CA -0.015 55.951 56.048 -0.138 0.000 1.406 195 H CB 1.301 30.992 29.762 -0.119 0.000 1.442 195 H HN 0.733 nan 8.280 nan 0.000 0.482 196 V N 5.744 125.296 119.914 -0.605 0.000 2.495 196 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 196 V C -0.149 175.597 176.094 -0.581 0.000 1.031 196 V CA -0.598 61.402 62.300 -0.499 0.000 0.871 196 V CB 1.872 33.493 31.823 -0.337 0.000 0.988 196 V HN 0.944 nan 8.190 nan 0.000 0.432 197 T N 2.796 117.083 114.554 -0.445 0.000 2.916 197 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 197 T C -0.255 174.283 174.700 -0.270 0.000 1.119 197 T CA -0.279 61.646 62.100 -0.293 0.000 1.008 197 T CB 1.545 70.331 68.868 -0.137 0.000 1.129 197 T HN 0.476 nan 8.240 nan 0.000 0.480 198 Y N 0.905 121.165 120.300 -0.067 0.000 2.466 198 Y HA 0.048 4.598 4.550 -0.000 0.000 0.272 198 Y C 2.570 178.457 175.900 -0.021 0.000 1.169 198 Y CA 0.116 58.190 58.100 -0.044 0.000 1.285 198 Y CB 0.220 38.653 38.460 -0.045 0.000 1.078 198 Y HN 0.754 nan 8.280 nan 0.000 0.523 199 S N -0.016 115.746 115.700 0.104 0.000 2.500 199 S HA 0.208 4.678 4.470 -0.000 0.000 0.210 199 S C 1.260 175.899 174.600 0.064 0.000 1.101 199 S CA 0.487 58.734 58.200 0.079 0.000 1.272 199 S CB -1.070 62.170 63.200 0.067 0.000 1.071 199 S HN 0.578 nan 8.310 nan 0.000 0.397 200 G N -0.621 108.208 108.800 0.049 0.000 2.788 200 G HA2 0.271 4.231 3.960 -0.000 0.000 0.686 200 G HA3 0.271 4.231 3.960 -0.000 0.000 0.686 200 G C -0.517 174.409 174.900 0.043 0.000 1.147 200 G CA -0.429 44.696 45.100 0.043 0.000 0.755 200 G HN 0.875 nan 8.290 nan 0.000 0.634 201 T N 0.000 114.579 114.554 0.041 0.000 3.816 201 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 201 T CA 0.000 62.123 62.100 0.038 0.000 1.349 201 T CB 0.000 68.892 68.868 0.040 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658