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 1t60_1_F DATA FIRST_RESID 5 DATA SEQUENCE YLLVKHSQTD QEPMcPVGMN KLWSGYSLLY FEGQEKAHNQ DLGLAGScLA DATA SEQUENCE RFSTMPFLYc NPGDVcYYAS RNDKSYWLST TAPLPMMPVA EEDIRPYISR DATA SEQUENCE cSVcEAPAVA IAVHSQDVSI PHcPAGWRSL WIGYSFLMHT AAGDEGGGQS DATA SEQUENCE LVSPGScLED FRATPFIEcN GARGTcHYYA NKYSFWLTTI PEQSFQGTPS DATA SEQUENCE ADTLKAGLIR THISRcQVcM KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.903 175.900 0.006 0.000 1.272 5 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 5 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 6 L N 6.837 127.567 121.223 -0.822 0.000 2.280 6 L HA 0.466 4.806 4.340 0.001 0.000 0.287 6 L C -0.831 175.611 176.870 -0.713 0.000 1.023 6 L CA -0.957 53.537 54.840 -0.577 0.000 0.819 6 L CB 1.292 43.115 42.059 -0.393 0.000 1.212 6 L HN 0.552 nan 8.230 nan 0.000 0.420 7 L N 5.302 126.391 121.223 -0.224 0.000 2.290 7 L HA 0.459 4.800 4.340 0.001 0.000 0.284 7 L C -0.423 176.430 176.870 -0.029 0.000 1.078 7 L CA 0.098 54.968 54.840 0.050 0.000 0.815 7 L CB 1.406 43.595 42.059 0.217 0.000 1.162 7 L HN 0.263 nan 8.230 nan 0.000 0.435 8 V N 5.596 125.530 119.914 0.033 0.000 2.459 8 V HA 0.538 4.659 4.120 0.001 0.000 0.295 8 V C -0.211 175.881 176.094 -0.003 0.000 1.029 8 V CA -0.790 61.470 62.300 -0.066 0.000 0.874 8 V CB 1.597 33.375 31.823 -0.075 0.000 0.985 8 V HN 0.725 nan 8.190 nan 0.000 0.438 9 K N 3.622 123.896 120.400 -0.211 0.000 2.378 9 K HA 0.611 4.932 4.320 0.001 0.000 0.252 9 K C -1.278 175.055 176.600 -0.446 0.000 0.931 9 K CA -0.864 55.254 56.287 -0.282 0.000 0.794 9 K CB 2.104 34.449 32.500 -0.259 0.000 1.181 9 K HN 0.693 nan 8.250 nan 0.000 0.425 10 H N 0.974 119.974 119.070 -0.117 0.000 2.505 10 H HA 0.072 4.629 4.556 0.001 0.000 0.338 10 H C 0.774 176.042 175.328 -0.100 0.000 1.057 10 H CA -0.301 55.718 56.048 -0.049 0.000 1.202 10 H CB 2.098 31.878 29.762 0.029 0.000 1.466 10 H HN 0.810 nan 8.280 nan 0.000 0.499 11 S N 2.168 117.874 115.700 0.010 0.000 2.428 11 S HA -0.138 4.332 4.470 0.001 0.000 0.230 11 S C 0.822 175.426 174.600 0.008 0.000 1.014 11 S CA 0.580 58.763 58.200 -0.029 0.000 0.957 11 S CB 0.097 63.275 63.200 -0.036 0.000 0.784 11 S HN 0.778 nan 8.310 nan 0.000 0.499 12 Q N 0.854 120.692 119.800 0.064 0.000 2.489 12 Q HA -0.156 4.184 4.340 0.001 0.000 0.259 12 Q C -0.023 176.001 176.000 0.041 0.000 0.934 12 Q CA 1.032 56.875 55.803 0.066 0.000 1.131 12 Q CB -2.405 26.360 28.738 0.045 0.000 1.472 12 Q HN 0.942 nan 8.270 nan 0.000 0.560 13 T N -4.408 110.162 114.554 0.027 0.000 2.812 13 T HA 0.418 4.768 4.350 0.001 0.000 0.294 13 T C 0.146 174.843 174.700 -0.006 0.000 1.159 13 T CA -0.317 61.782 62.100 -0.000 0.000 1.008 13 T CB 1.341 70.198 68.868 -0.018 0.000 1.289 13 T HN 0.058 nan 8.240 nan 0.000 0.514 14 D N -0.323 120.059 120.400 -0.029 0.000 2.324 14 D HA 0.086 4.726 4.640 0.001 0.000 0.235 14 D C 0.081 176.354 176.300 -0.046 0.000 1.095 14 D CA -0.028 53.951 54.000 -0.035 0.000 0.871 14 D CB -0.010 40.758 40.800 -0.054 0.000 0.906 14 D HN 0.425 nan 8.370 nan 0.000 0.522 15 Q N 0.619 120.392 119.800 -0.045 0.000 2.309 15 Q HA 0.310 4.650 4.340 0.001 0.000 0.264 15 Q C -0.254 175.708 176.000 -0.063 0.000 1.008 15 Q CA -0.518 55.254 55.803 -0.052 0.000 0.853 15 Q CB 1.828 30.541 28.738 -0.041 0.000 1.314 15 Q HN 0.284 nan 8.270 nan 0.000 0.448 16 E N 3.622 123.778 120.200 -0.073 0.000 2.376 16 E HA 0.117 4.468 4.350 0.001 0.000 0.266 16 E C -1.955 174.602 176.600 -0.071 0.000 1.009 16 E CA -1.271 55.080 56.400 -0.083 0.000 0.902 16 E CB 0.273 29.927 29.700 -0.077 0.000 0.972 16 E HN 0.260 nan 8.360 nan 0.000 0.439 17 P HA 0.007 nan 4.420 nan 0.000 0.274 17 P C -0.783 176.473 177.300 -0.074 0.000 1.231 17 P CA -0.421 62.627 63.100 -0.088 0.000 0.790 17 P CB 0.724 32.348 31.700 -0.126 0.000 0.951 18 M N 2.042 121.608 119.600 -0.057 0.000 2.216 18 M HA 0.211 4.691 4.480 0.001 0.000 0.356 18 M C -0.577 175.705 176.300 -0.029 0.000 1.205 18 M CA -0.222 55.056 55.300 -0.036 0.000 1.122 18 M CB -0.012 32.576 32.600 -0.020 0.000 1.571 18 M HN 0.330 nan 8.290 nan 0.000 0.464 19 c N 6.827 125.413 118.600 -0.023 0.000 2.644 19 c HA 0.374 4.944 4.570 0.001 0.000 0.417 19 c C -1.780 172.321 174.090 0.019 0.000 1.304 19 c CA -0.697 55.627 56.329 -0.008 0.000 2.035 19 c CB -0.384 42.115 42.510 -0.018 0.000 2.673 19 c HN 0.658 nan 8.230 nan 0.000 0.602 20 P HA 0.042 nan 4.420 nan 0.000 0.267 20 P C -0.595 176.729 177.300 0.039 0.000 1.201 20 P CA 0.004 63.141 63.100 0.062 0.000 0.775 20 P CB 0.248 32.005 31.700 0.094 0.000 0.854 21 V N 2.382 122.318 119.914 0.035 0.000 2.617 21 V HA 0.229 4.349 4.120 0.001 0.000 0.304 21 V C 1.623 177.729 176.094 0.022 0.000 1.040 21 V CA 1.760 64.074 62.300 0.024 0.000 1.149 21 V CB -0.407 31.429 31.823 0.021 0.000 0.914 21 V HN 1.045 nan 8.190 nan 0.000 0.487 22 G N 4.356 113.166 108.800 0.017 0.000 2.157 22 G HA2 -0.239 3.721 3.960 0.001 0.000 0.248 22 G HA3 -0.239 3.721 3.960 0.001 0.000 0.248 22 G C -0.038 174.871 174.900 0.017 0.000 0.979 22 G CA 0.127 45.235 45.100 0.014 0.000 0.650 22 G HN 0.576 nan 8.290 nan 0.000 0.529 23 M N 1.568 121.179 119.600 0.019 0.000 2.043 23 M HA 0.307 4.787 4.480 0.001 0.000 0.322 23 M C -0.328 175.977 176.300 0.007 0.000 0.962 23 M CA -0.737 54.574 55.300 0.018 0.000 0.927 23 M CB 1.078 33.695 32.600 0.029 0.000 1.466 23 M HN 0.027 nan 8.290 nan 0.000 0.412 24 N N 3.511 122.216 118.700 0.007 0.000 2.454 24 N HA 0.019 4.760 4.740 0.001 0.000 0.260 24 N C -0.363 175.142 175.510 -0.010 0.000 1.218 24 N CA 0.389 53.443 53.050 0.006 0.000 0.904 24 N CB 0.952 39.448 38.487 0.016 0.000 1.065 24 N HN 0.535 nan 8.380 nan 0.000 0.462 25 K N 3.426 123.820 120.400 -0.010 0.000 2.316 25 K HA 0.137 4.458 4.320 0.001 0.000 0.289 25 K C 0.906 177.508 176.600 0.003 0.000 1.070 25 K CA -0.310 55.957 56.287 -0.033 0.000 0.928 25 K CB 0.413 32.899 32.500 -0.024 0.000 1.039 25 K HN 0.479 nan 8.250 nan 0.000 0.480 26 L N 3.726 124.933 121.223 -0.026 0.000 2.209 26 L HA 0.108 4.449 4.340 0.001 0.000 0.207 26 L C 0.176 177.245 176.870 0.331 0.000 1.094 26 L CA 0.331 55.245 54.840 0.124 0.000 0.790 26 L CB -0.261 41.870 42.059 0.120 0.000 0.932 26 L HN 0.815 nan 8.230 nan 0.000 0.447 27 W N -2.079 119.226 121.300 0.008 0.000 3.138 27 W HA 0.430 5.090 4.660 0.000 0.000 0.332 27 W C -1.305 175.213 176.519 -0.001 0.000 1.090 27 W CA -1.136 56.216 57.345 0.012 0.000 1.091 27 W CB -0.065 29.413 29.460 0.029 0.000 1.445 27 W HN -0.165 nan 8.180 nan 0.000 0.559 28 S N 1.221 117.084 115.700 0.270 0.000 2.671 28 S HA 1.024 5.494 4.470 0.001 0.000 0.299 28 S C -0.297 174.450 174.600 0.245 0.000 1.116 28 S CA -0.186 58.072 58.200 0.097 0.000 0.912 28 S CB 2.039 65.239 63.200 0.001 0.000 1.130 28 S HN 2.067 nan 8.310 nan 0.000 0.501 29 G N -0.376 108.469 108.800 0.075 0.000 2.474 29 G HA2 0.486 4.447 3.960 0.001 0.000 0.234 29 G HA3 0.486 4.447 3.960 0.001 0.000 0.234 29 G C -2.305 172.497 174.900 -0.165 0.000 1.204 29 G CA -0.717 44.426 45.100 0.071 0.000 0.939 29 G HN 0.630 nan 8.290 nan 0.000 0.491 30 Y N 0.631 121.135 120.300 0.341 0.000 2.409 30 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 30 Y C 0.618 176.862 175.900 0.574 0.000 1.033 30 Y CA -0.686 57.642 58.100 0.379 0.000 1.094 30 Y CB 2.350 40.992 38.460 0.304 0.000 1.210 30 Y HN 0.274 nan 8.280 nan 0.000 0.456 31 S N 3.778 119.886 115.700 0.680 0.000 2.437 31 S HA 0.133 4.603 4.470 0.001 0.000 0.304 31 S C -0.476 174.495 174.600 0.617 0.000 1.167 31 S CA -0.344 58.231 58.200 0.626 0.000 1.106 31 S CB -0.495 62.996 63.200 0.485 0.000 1.099 31 S HN 0.431 nan 8.310 nan 0.000 0.524 32 L N 5.192 126.654 121.223 0.398 0.000 2.281 32 L HA 0.393 4.733 4.340 0.001 0.000 0.285 32 L C 0.482 177.268 176.870 -0.140 0.000 1.074 32 L CA 0.014 54.807 54.840 -0.079 0.000 0.817 32 L CB 0.810 42.731 42.059 -0.230 0.000 1.168 32 L HN 0.535 nan 8.230 nan 0.000 0.434 33 L N 6.033 127.138 121.223 -0.197 0.000 2.185 33 L HA 0.347 4.687 4.340 0.001 0.000 0.198 33 L C -0.504 176.328 176.870 -0.064 0.000 1.079 33 L CA 0.893 55.669 54.840 -0.107 0.000 0.780 33 L CB -0.091 41.922 42.059 -0.076 0.000 0.955 33 L HN 0.768 nan 8.230 nan 0.000 0.462 34 Y N -4.408 115.695 120.300 -0.329 0.000 2.677 34 Y HA 0.590 5.140 4.550 0.001 0.000 0.334 34 Y C -1.504 174.348 175.900 -0.080 0.000 1.196 34 Y CA -2.313 55.599 58.100 -0.313 0.000 1.059 34 Y CB 0.053 38.389 38.460 -0.207 0.000 1.315 34 Y HN -0.176 nan 8.280 nan 0.000 0.455 35 F N 0.970 120.949 119.950 0.049 0.000 2.507 35 F HA 0.625 5.152 4.527 0.000 0.000 0.327 35 F C -0.175 175.697 175.800 0.119 0.000 1.068 35 F CA -1.521 56.481 58.000 0.004 0.000 0.965 35 F CB 2.123 40.958 39.000 -0.274 0.000 1.192 35 F HN 0.584 nan 8.300 nan 0.000 0.476 36 E N 0.585 121.006 120.200 0.367 0.000 2.220 36 E HA 0.530 4.880 4.350 0.001 0.000 0.256 36 E C -0.664 176.074 176.600 0.230 0.000 0.881 36 E CA -0.497 56.081 56.400 0.297 0.000 0.766 36 E CB 1.884 31.791 29.700 0.344 0.000 1.187 36 E HN 0.807 nan 8.360 nan 0.000 0.419 37 G N 2.452 111.311 108.800 0.099 0.000 2.544 37 G HA2 0.216 4.176 3.960 0.001 0.000 0.313 37 G HA3 0.216 4.176 3.960 0.001 0.000 0.313 37 G C -0.081 174.814 174.900 -0.009 0.000 1.316 37 G CA -0.307 44.827 45.100 0.057 0.000 0.944 37 G HN 0.411 nan 8.290 nan 0.000 0.489 38 Q N 0.617 120.389 119.800 -0.047 0.000 2.475 38 Q HA -0.185 4.156 4.340 0.001 0.000 0.280 38 Q C 0.398 176.388 176.000 -0.016 0.000 1.234 38 Q CA 1.275 57.035 55.803 -0.071 0.000 0.873 38 Q CB -1.311 27.357 28.738 -0.116 0.000 1.256 38 Q HN 1.083 nan 8.270 nan 0.000 0.475 39 E N -1.440 118.776 120.200 0.027 0.000 2.440 39 E HA -0.226 4.125 4.350 0.001 0.000 0.246 39 E C -0.325 176.306 176.600 0.051 0.000 1.165 39 E CA 1.660 58.093 56.400 0.055 0.000 0.726 39 E CB -0.553 29.168 29.700 0.034 0.000 1.271 39 E HN 0.356 nan 8.360 nan 0.000 0.397 40 K N -0.018 120.416 120.400 0.056 0.000 2.545 40 K HA 0.706 5.026 4.320 0.001 0.000 0.252 40 K C -0.752 175.901 176.600 0.087 0.000 0.948 40 K CA -0.156 56.155 56.287 0.040 0.000 0.827 40 K CB 1.280 33.783 32.500 0.004 0.000 1.128 40 K HN 0.119 nan 8.250 nan 0.000 0.429 41 A N 3.283 126.155 122.820 0.088 0.000 2.425 41 A HA 0.362 4.682 4.320 0.001 0.000 0.249 41 A C -0.942 176.709 177.584 0.112 0.000 1.084 41 A CA 0.053 52.182 52.037 0.153 0.000 0.781 41 A CB 0.035 19.003 19.000 -0.055 0.000 1.019 41 A HN 0.823 nan 8.150 nan 0.000 0.490 42 H N 2.109 121.219 119.070 0.067 0.000 2.906 42 H HA 0.353 4.909 4.556 0.000 0.000 0.324 42 H C -0.633 174.666 175.328 -0.049 0.000 0.973 42 H CA -0.630 55.400 56.048 -0.029 0.000 1.321 42 H CB 0.384 30.124 29.762 -0.037 0.000 1.535 42 H HN 0.742 nan 8.280 nan 0.000 0.518 43 N N 3.448 121.803 118.700 -0.576 0.000 2.495 43 N HA 0.193 4.933 4.740 0.001 0.000 0.280 43 N C -0.669 174.507 175.510 -0.558 0.000 1.168 43 N CA -0.692 52.083 53.050 -0.458 0.000 0.978 43 N CB 1.356 39.649 38.487 -0.323 0.000 1.191 43 N HN 0.554 nan 8.380 nan 0.000 0.497 44 Q N 0.933 120.526 119.800 -0.345 0.000 2.337 44 Q HA 0.176 4.517 4.340 0.001 0.000 0.266 44 Q C -1.015 174.917 176.000 -0.114 0.000 1.023 44 Q CA -0.574 55.092 55.803 -0.229 0.000 0.829 44 Q CB 1.793 30.414 28.738 -0.195 0.000 1.306 44 Q HN 0.505 nan 8.270 nan 0.000 0.449 45 D N 2.619 122.985 120.400 -0.057 0.000 2.358 45 D HA 0.015 4.655 4.640 0.001 0.000 0.258 45 D C 0.860 177.201 176.300 0.069 0.000 1.223 45 D CA 0.083 54.081 54.000 -0.004 0.000 0.886 45 D CB 0.807 41.615 40.800 0.015 0.000 1.120 45 D HN 0.529 nan 8.370 nan 0.000 0.482 46 L N 3.229 124.505 121.223 0.089 0.000 2.549 46 L HA -0.041 4.299 4.340 0.001 0.000 0.230 46 L C 2.114 179.185 176.870 0.335 0.000 1.162 46 L CA 0.987 55.936 54.840 0.181 0.000 0.834 46 L CB -0.048 42.062 42.059 0.084 0.000 0.947 46 L HN 0.514 nan 8.230 nan 0.000 0.452 47 G N -0.883 108.058 108.800 0.235 0.000 2.986 47 G HA2 0.252 4.212 3.960 0.001 0.000 0.213 47 G HA3 0.252 4.212 3.960 0.001 0.000 0.213 47 G C 0.586 175.579 174.900 0.155 0.000 1.156 47 G CA -0.281 44.964 45.100 0.240 0.000 0.763 47 G HN 0.083 nan 8.290 nan 0.000 0.547 48 L N 0.040 121.336 121.223 0.123 0.000 2.334 48 L HA 0.497 4.837 4.340 0.001 0.000 0.272 48 L C 1.722 178.632 176.870 0.068 0.000 1.020 48 L CA -0.896 53.982 54.840 0.063 0.000 0.812 48 L CB 1.892 43.988 42.059 0.063 0.000 1.264 48 L HN 0.046 nan 8.230 nan 0.000 0.439 49 A N 1.955 124.791 122.820 0.026 0.000 2.076 49 A HA -0.110 4.210 4.320 0.001 0.000 0.220 49 A C 1.999 179.732 177.584 0.248 0.000 1.160 49 A CA 1.762 53.836 52.037 0.061 0.000 0.653 49 A CB -0.872 18.154 19.000 0.043 0.000 0.801 49 A HN 1.016 nan 8.150 nan 0.000 0.455 50 G N -0.013 108.903 108.800 0.193 0.000 2.470 50 G HA2 -0.154 3.806 3.960 0.001 0.000 0.220 50 G HA3 -0.154 3.806 3.960 0.001 0.000 0.220 50 G C 1.673 176.668 174.900 0.160 0.000 1.121 50 G CA 1.412 46.620 45.100 0.180 0.000 0.766 50 G HN 0.890 nan 8.290 nan 0.000 0.553 51 S N -1.867 113.935 115.700 0.170 0.000 2.603 51 S HA 0.107 4.577 4.470 0.001 0.000 0.220 51 S C 0.794 175.602 174.600 0.346 0.000 0.967 51 S CA -0.030 58.288 58.200 0.197 0.000 0.920 51 S CB -0.285 63.049 63.200 0.223 0.000 0.773 51 S HN 0.192 nan 8.310 nan 0.000 0.529 52 c N 2.382 121.192 118.600 0.350 0.000 2.301 52 c HA 0.687 5.257 4.570 0.001 0.000 0.313 52 c C -0.448 173.985 174.090 0.572 0.000 1.121 52 c CA -1.110 55.464 56.329 0.408 0.000 1.507 52 c CB -0.928 41.696 42.510 0.190 0.000 1.975 52 c HN 0.607 nan 8.230 nan 0.000 0.425 53 L N 5.603 127.159 121.223 0.554 0.000 2.264 53 L HA 0.524 4.864 4.340 0.001 0.000 0.289 53 L C 1.292 178.484 176.870 0.537 0.000 1.044 53 L CA 0.450 55.601 54.840 0.520 0.000 0.807 53 L CB 1.368 43.768 42.059 0.569 0.000 1.192 53 L HN 0.787 nan 8.230 nan 0.000 0.425 54 A N 5.828 128.861 122.820 0.355 0.000 1.908 54 A HA -0.058 4.262 4.320 0.001 0.000 0.218 54 A C 1.001 178.833 177.584 0.412 0.000 1.181 54 A CA 1.252 53.476 52.037 0.311 0.000 0.627 54 A CB -0.224 18.818 19.000 0.071 0.000 0.818 54 A HN 0.686 nan 8.150 nan 0.000 0.445 55 R N -1.526 119.179 120.500 0.341 0.000 2.387 55 R HA 0.519 4.860 4.340 0.001 0.000 0.314 55 R C -1.143 175.294 176.300 0.227 0.000 0.958 55 R CA -0.577 55.691 56.100 0.280 0.000 0.846 55 R CB 1.402 31.794 30.300 0.153 0.000 1.147 55 R HN 0.357 nan 8.270 nan 0.000 0.447 56 F N 1.470 121.281 119.950 -0.232 0.000 2.370 56 F HA 0.510 5.037 4.527 0.000 0.000 0.324 56 F C 0.001 175.648 175.800 -0.256 0.000 1.116 56 F CA 0.163 57.867 58.000 -0.494 0.000 1.123 56 F CB 1.539 39.730 39.000 -1.349 0.000 1.238 56 F HN 0.463 nan 8.300 nan 0.000 0.536 57 S N 1.220 116.139 115.700 -1.302 0.000 2.606 57 S HA 0.174 4.644 4.470 0.001 0.000 0.290 57 S C 0.274 174.318 174.600 -0.927 0.000 1.103 57 S CA -0.126 57.607 58.200 -0.778 0.000 0.870 57 S CB 0.531 63.593 63.200 -0.231 0.000 1.077 57 S HN 1.007 nan 8.310 nan 0.000 0.448 58 T N 0.951 115.200 114.554 -0.508 0.000 2.929 58 T HA 0.067 4.417 4.350 0.001 0.000 0.271 58 T C 0.684 175.265 174.700 -0.198 0.000 1.085 58 T CA 1.171 63.124 62.100 -0.245 0.000 1.125 58 T CB -0.282 68.530 68.868 -0.093 0.000 0.874 58 T HN 0.494 nan 8.240 nan 0.000 0.494 59 M N 2.562 122.008 119.600 -0.256 0.000 1.956 59 M HA 0.396 4.877 4.480 0.001 0.000 0.256 59 M C -2.688 173.459 176.300 -0.255 0.000 0.869 59 M CA -3.014 52.039 55.300 -0.411 0.000 0.886 59 M CB 1.975 34.253 32.600 -0.537 0.000 1.739 59 M HN -0.225 nan 8.290 nan 0.000 0.381 60 P HA 0.167 nan 4.420 nan 0.000 0.253 60 P C -0.660 176.647 177.300 0.012 0.000 1.260 60 P CA 0.373 63.461 63.100 -0.021 0.000 0.800 60 P CB -0.430 31.382 31.700 0.187 0.000 1.162 61 F N 0.019 119.895 119.950 -0.123 0.000 2.650 61 F HA 0.740 5.268 4.527 0.001 0.000 0.320 61 F C -1.099 174.787 175.800 0.144 0.000 1.091 61 F CA -1.915 56.047 58.000 -0.064 0.000 0.962 61 F CB 0.575 39.410 39.000 -0.274 0.000 1.363 61 F HN -0.278 nan 8.300 nan 0.000 0.482 62 L N 0.372 121.826 121.223 0.385 0.000 2.322 62 L HA 0.873 5.214 4.340 0.001 0.000 0.252 62 L C -1.393 175.730 176.870 0.422 0.000 1.055 62 L CA -1.413 53.641 54.840 0.357 0.000 0.849 62 L CB 1.632 43.854 42.059 0.271 0.000 1.446 62 L HN 0.912 nan 8.230 nan 0.000 0.416 63 Y N -1.688 118.748 120.300 0.227 0.000 2.581 63 Y HA 0.908 5.458 4.550 0.001 0.000 0.345 63 Y C -1.210 174.782 175.900 0.154 0.000 1.036 63 Y CA -1.511 56.700 58.100 0.185 0.000 1.042 63 Y CB 1.552 40.125 38.460 0.188 0.000 1.289 63 Y HN 0.890 nan 8.280 nan 0.000 0.471 64 c N 2.603 121.358 118.600 0.258 0.000 2.802 64 c HA 0.702 5.272 4.570 0.001 0.000 0.307 64 c C -0.790 173.441 174.090 0.235 0.000 1.222 64 c CA -0.878 55.522 56.329 0.118 0.000 1.580 64 c CB 1.279 43.824 42.510 0.058 0.000 2.119 64 c HN 1.004 nan 8.230 nan 0.000 0.479 65 N N 0.078 118.878 118.700 0.167 0.000 2.457 65 N HA 0.590 5.331 4.740 0.001 0.000 0.290 65 N C -2.500 173.063 175.510 0.088 0.000 1.232 65 N CA -1.566 51.583 53.050 0.165 0.000 0.852 65 N CB 0.254 38.863 38.487 0.203 0.000 1.313 65 N HN 0.185 nan 8.380 nan 0.000 0.522 66 P HA -0.020 nan 4.420 nan 0.000 0.220 66 P C 1.030 178.350 177.300 0.032 0.000 1.144 66 P CA 1.308 64.434 63.100 0.044 0.000 0.800 66 P CB -0.110 31.614 31.700 0.039 0.000 0.772 67 G N -0.907 107.915 108.800 0.038 0.000 2.916 67 G HA2 -0.131 3.829 3.960 0.001 0.000 0.205 67 G HA3 -0.131 3.829 3.960 0.001 0.000 0.205 67 G C 0.033 174.934 174.900 0.001 0.000 1.163 67 G CA 0.123 45.237 45.100 0.022 0.000 0.821 67 G HN 0.125 nan 8.290 nan 0.000 0.515 68 D N -1.462 118.938 120.400 -0.001 0.000 2.800 68 D HA -0.156 4.484 4.640 0.001 0.000 0.232 68 D C -0.123 176.142 176.300 -0.057 0.000 1.137 68 D CA 0.595 54.582 54.000 -0.022 0.000 0.718 68 D CB -1.298 39.489 40.800 -0.021 0.000 1.084 68 D HN 0.200 nan 8.370 nan 0.000 0.432 69 V N 0.481 120.353 119.914 -0.070 0.000 2.487 69 V HA 0.518 4.638 4.120 0.001 0.000 0.298 69 V C 0.534 176.493 176.094 -0.225 0.000 1.028 69 V CA -0.662 61.536 62.300 -0.170 0.000 0.860 69 V CB 2.170 33.898 31.823 -0.160 0.000 0.991 69 V HN 0.319 nan 8.190 nan 0.000 0.427 70 c N 4.292 122.692 118.600 -0.333 0.000 2.493 70 c HA 0.762 5.333 4.570 0.001 0.000 0.326 70 c C -0.856 172.922 174.090 -0.519 0.000 1.200 70 c CA -1.062 55.074 56.329 -0.322 0.000 1.739 70 c CB 1.229 43.642 42.510 -0.162 0.000 2.300 70 c HN 0.771 nan 8.230 nan 0.000 0.500 71 Y N 0.494 120.536 120.300 -0.430 0.000 2.391 71 Y HA 0.491 5.041 4.550 0.001 0.000 0.341 71 Y C -0.467 175.327 175.900 -0.176 0.000 0.965 71 Y CA -0.526 57.363 58.100 -0.352 0.000 1.067 71 Y CB 1.227 39.356 38.460 -0.552 0.000 1.199 71 Y HN 0.731 nan 8.280 nan 0.000 0.450 72 Y N 2.209 122.501 120.300 -0.012 0.000 2.341 72 Y HA 0.561 5.111 4.550 0.001 0.000 0.338 72 Y C 0.435 176.314 175.900 -0.036 0.000 0.965 72 Y CA -0.770 57.304 58.100 -0.043 0.000 1.108 72 Y CB 1.377 39.796 38.460 -0.068 0.000 1.180 72 Y HN 0.834 nan 8.280 nan 0.000 0.458 73 A N 3.681 125.995 122.820 -0.845 0.000 2.704 73 A HA -0.243 4.077 4.320 0.001 0.000 0.299 73 A C 0.464 177.870 177.584 -0.297 0.000 1.507 73 A CA 1.467 53.093 52.037 -0.685 0.000 0.776 73 A CB -2.090 16.338 19.000 -0.953 0.000 1.027 73 A HN 0.689 nan 8.150 nan 0.000 0.475 74 S N -1.752 113.858 115.700 -0.150 0.000 2.664 74 S HA 0.402 4.873 4.470 0.001 0.000 0.245 74 S C 0.691 175.229 174.600 -0.104 0.000 1.019 74 S CA 0.369 58.521 58.200 -0.079 0.000 0.996 74 S CB 0.347 63.572 63.200 0.042 0.000 0.878 74 S HN 0.807 nan 8.310 nan 0.000 0.493 75 R N 1.000 121.452 120.500 -0.079 0.000 2.892 75 R HA 0.389 4.730 4.340 0.001 0.000 0.093 75 R C -0.871 175.391 176.300 -0.063 0.000 0.584 75 R CA -0.343 55.721 56.100 -0.060 0.000 0.395 75 R CB 0.206 30.507 30.300 0.002 0.000 0.346 75 R HN 0.123 nan 8.270 nan 0.000 0.322 76 N N 0.336 119.009 118.700 -0.045 0.000 2.466 76 N HA 0.166 4.906 4.740 0.001 0.000 0.272 76 N C -1.547 173.949 175.510 -0.024 0.000 1.455 76 N CA -0.178 52.845 53.050 -0.044 0.000 0.875 76 N CB 0.773 39.239 38.487 -0.036 0.000 1.372 76 N HN 0.223 nan 8.380 nan 0.000 0.492 77 D N 1.227 121.615 120.400 -0.020 0.000 2.383 77 D HA 0.322 4.962 4.640 0.001 0.000 0.248 77 D C 0.185 176.491 176.300 0.010 0.000 1.170 77 D CA 0.451 54.481 54.000 0.050 0.000 0.977 77 D CB 1.252 42.143 40.800 0.152 0.000 1.120 77 D HN 0.147 nan 8.370 nan 0.000 0.481 78 K N -0.686 119.779 120.400 0.109 0.000 2.399 78 K HA 0.704 5.024 4.320 0.001 0.000 0.260 78 K C -1.001 175.667 176.600 0.114 0.000 1.049 78 K CA -0.995 55.300 56.287 0.013 0.000 0.890 78 K CB 1.713 34.156 32.500 -0.095 0.000 1.430 78 K HN 0.433 nan 8.250 nan 0.000 0.459 79 S N -0.218 115.459 115.700 -0.039 0.000 2.546 79 S HA 0.603 5.073 4.470 0.001 0.000 0.274 79 S C -1.561 172.864 174.600 -0.292 0.000 1.121 79 S CA -0.857 57.367 58.200 0.040 0.000 0.887 79 S CB 0.667 63.995 63.200 0.213 0.000 1.094 79 S HN 0.537 nan 8.310 nan 0.000 0.474 80 Y N 0.001 120.037 120.300 -0.440 0.000 2.425 80 Y HA 0.692 5.243 4.550 0.001 0.000 0.344 80 Y C -1.132 174.505 175.900 -0.438 0.000 0.969 80 Y CA -0.526 57.378 58.100 -0.326 0.000 1.052 80 Y CB 1.670 39.738 38.460 -0.653 0.000 1.215 80 Y HN 0.813 nan 8.280 nan 0.000 0.451 81 W N 2.895 124.370 121.300 0.290 0.000 2.950 81 W HA 0.655 5.315 4.660 0.001 0.000 0.340 81 W C -1.235 175.449 176.519 0.276 0.000 1.139 81 W CA -0.970 56.541 57.345 0.277 0.000 1.188 81 W CB 0.960 30.619 29.460 0.332 0.000 1.426 81 W HN 0.215 nan 8.180 nan 0.000 0.531 82 L N 2.895 124.376 121.223 0.429 0.000 2.456 82 L HA 0.236 4.576 4.340 0.001 0.000 0.272 82 L C 0.928 177.997 176.870 0.332 0.000 1.189 82 L CA 0.282 55.309 54.840 0.311 0.000 0.846 82 L CB 0.428 42.582 42.059 0.159 0.000 1.111 82 L HN 0.634 nan 8.230 nan 0.000 0.475 83 S N 0.531 116.402 115.700 0.285 0.000 2.767 83 S HA 0.680 5.151 4.470 0.001 0.000 0.300 83 S C -0.079 174.637 174.600 0.192 0.000 1.123 83 S CA -0.473 57.889 58.200 0.270 0.000 0.992 83 S CB 1.854 65.266 63.200 0.355 0.000 1.138 83 S HN 0.677 nan 8.310 nan 0.000 0.550 84 T N -2.254 112.403 114.554 0.173 0.000 2.888 84 T HA 0.438 4.788 4.350 0.001 0.000 0.283 84 T C 1.179 175.913 174.700 0.057 0.000 1.013 84 T CA 0.088 62.236 62.100 0.079 0.000 0.938 84 T CB 0.016 68.890 68.868 0.010 0.000 1.298 84 T HN 0.846 nan 8.240 nan 0.000 0.580 85 T N -1.692 112.861 114.554 -0.001 0.000 3.129 85 T HA 0.433 4.783 4.350 0.001 0.000 0.251 85 T C 0.981 175.655 174.700 -0.044 0.000 1.117 85 T CA -0.087 62.000 62.100 -0.022 0.000 1.034 85 T CB -0.838 68.012 68.868 -0.031 0.000 0.968 85 T HN 0.953 nan 8.240 nan 0.000 0.526 86 A N 3.899 126.674 122.820 -0.076 0.000 2.565 86 A HA 0.407 4.727 4.320 0.001 0.000 0.237 86 A C -1.472 176.114 177.584 0.004 0.000 1.053 86 A CA -1.129 50.810 52.037 -0.163 0.000 0.755 86 A CB -0.228 18.405 19.000 -0.610 0.000 0.980 86 A HN 0.384 nan 8.150 nan 0.000 0.506 87 P HA 0.078 nan 4.420 nan 0.000 0.269 87 P C -0.424 176.944 177.300 0.115 0.000 1.209 87 P CA -0.277 62.838 63.100 0.026 0.000 0.776 87 P CB 0.415 32.121 31.700 0.011 0.000 0.876 88 L N 4.225 125.412 121.223 -0.060 0.000 2.559 88 L HA 0.102 4.442 4.340 0.001 0.000 0.274 88 L C -1.243 175.651 176.870 0.041 0.000 1.205 88 L CA -0.707 54.054 54.840 -0.132 0.000 0.907 88 L CB -0.891 41.000 42.059 -0.280 0.000 1.153 88 L HN 0.381 nan 8.230 nan 0.000 0.490 89 P HA 0.173 nan 4.420 nan 0.000 0.277 89 P C 0.349 177.709 177.300 0.100 0.000 1.240 89 P CA -0.687 62.479 63.100 0.110 0.000 0.798 89 P CB 1.121 32.852 31.700 0.050 0.000 0.979 90 M N 0.560 120.190 119.600 0.050 0.000 2.492 90 M HA 0.149 4.629 4.480 0.001 0.000 0.262 90 M C 0.845 177.141 176.300 -0.008 0.000 1.090 90 M CA 1.456 56.775 55.300 0.031 0.000 1.110 90 M CB -0.442 32.163 32.600 0.007 0.000 1.407 90 M HN 0.393 nan 8.290 nan 0.000 0.470 91 M N -1.758 117.786 119.600 -0.094 0.000 2.644 91 M HA 0.371 4.852 4.480 0.001 0.000 0.273 91 M C -2.449 173.528 176.300 -0.539 0.000 1.253 91 M CA -1.799 53.304 55.300 -0.327 0.000 0.852 91 M CB 1.891 34.375 32.600 -0.193 0.000 1.708 91 M HN -0.368 nan 8.290 nan 0.000 0.471 92 P HA 0.091 nan 4.420 nan 0.000 0.265 92 P C -0.906 176.239 177.300 -0.259 0.000 1.193 92 P CA -0.371 62.401 63.100 -0.547 0.000 0.765 92 P CB 0.219 31.689 31.700 -0.383 0.000 0.823 93 V N 0.467 120.257 119.914 -0.207 0.000 2.567 93 V HA 0.807 4.927 4.120 0.001 0.000 0.289 93 V C -0.041 176.003 176.094 -0.082 0.000 1.049 93 V CA -1.008 61.216 62.300 -0.127 0.000 0.969 93 V CB 0.944 32.685 31.823 -0.137 0.000 0.995 93 V HN 0.595 nan 8.190 nan 0.000 0.471 94 A N 2.453 125.245 122.820 -0.047 0.000 2.340 94 A HA 0.737 5.057 4.320 0.001 0.000 0.331 94 A C 0.376 177.952 177.584 -0.014 0.000 1.140 94 A CA -0.112 51.906 52.037 -0.031 0.000 0.801 94 A CB 0.693 19.673 19.000 -0.033 0.000 1.234 94 A HN 1.164 nan 8.150 nan 0.000 0.469 95 E N 0.065 120.262 120.200 -0.005 0.000 3.481 95 E HA -0.344 4.007 4.350 0.001 0.000 0.436 95 E C 1.248 177.841 176.600 -0.012 0.000 1.609 95 E CA 1.693 58.094 56.400 0.001 0.000 1.448 95 E CB -0.653 29.046 29.700 -0.002 0.000 1.457 95 E HN 0.900 nan 8.360 nan 0.000 0.431 96 E N 1.598 121.791 120.200 -0.013 0.000 2.219 96 E HA -0.225 4.125 4.350 0.001 0.000 0.198 96 E C 1.161 177.752 176.600 -0.015 0.000 0.998 96 E CA 1.806 58.193 56.400 -0.021 0.000 0.818 96 E CB -0.324 29.369 29.700 -0.012 0.000 0.741 96 E HN 0.376 nan 8.360 nan 0.000 0.477 97 D N 0.633 121.036 120.400 0.005 0.000 2.371 97 D HA 0.042 4.682 4.640 0.001 0.000 0.221 97 D C 1.944 178.307 176.300 0.106 0.000 0.986 97 D CA 0.337 54.365 54.000 0.047 0.000 0.899 97 D CB 0.001 40.831 40.800 0.050 0.000 0.902 97 D HN 0.346 nan 8.370 nan 0.000 0.530 98 I N 0.240 120.827 120.570 0.028 0.000 2.406 98 I HA -0.134 4.037 4.170 0.001 0.000 0.249 98 I C 2.533 178.628 176.117 -0.037 0.000 1.122 98 I CA 0.240 61.547 61.300 0.012 0.000 1.431 98 I CB -0.048 37.878 38.000 -0.123 0.000 1.087 98 I HN -0.159 nan 8.210 nan 0.000 0.424 99 R N 1.258 121.678 120.500 -0.134 0.000 2.159 99 R HA -0.222 4.118 4.340 0.001 0.000 0.249 99 R C -0.571 175.667 176.300 -0.104 0.000 1.136 99 R CA 2.457 58.459 56.100 -0.163 0.000 0.951 99 R CB -1.361 28.878 30.300 -0.102 0.000 0.876 99 R HN 0.241 nan 8.270 nan 0.000 0.440 100 P HA -0.130 nan 4.420 nan 0.000 0.228 100 P C 0.092 177.211 177.300 -0.302 0.000 1.151 100 P CA 1.246 64.215 63.100 -0.218 0.000 0.770 100 P CB 0.040 31.555 31.700 -0.309 0.000 0.786 101 Y N -1.594 118.677 120.300 -0.049 0.000 2.497 101 Y HA 0.103 4.653 4.550 0.001 0.000 0.265 101 Y C 1.119 177.017 175.900 -0.004 0.000 1.111 101 Y CA -0.190 57.908 58.100 -0.003 0.000 1.288 101 Y CB 0.114 38.572 38.460 -0.004 0.000 1.082 101 Y HN -0.164 nan 8.280 nan 0.000 0.536 102 I N 0.266 120.861 120.570 0.043 0.000 2.325 102 I HA 0.097 4.267 4.170 0.001 0.000 0.291 102 I C 0.687 176.880 176.117 0.127 0.000 1.019 102 I CA -0.601 60.727 61.300 0.046 0.000 1.302 102 I CB 0.836 38.699 38.000 -0.229 0.000 1.401 102 I HN -0.088 nan 8.210 nan 0.000 0.485 103 S N 7.256 123.077 115.700 0.201 0.000 2.572 103 S HA 0.290 4.760 4.470 0.001 0.000 0.279 103 S C 0.287 175.000 174.600 0.188 0.000 1.341 103 S CA -0.349 57.959 58.200 0.179 0.000 1.043 103 S CB 0.509 63.836 63.200 0.211 0.000 0.887 103 S HN 0.443 nan 8.310 nan 0.000 0.516 104 R N 1.280 121.830 120.500 0.083 0.000 2.782 104 R HA 0.703 5.044 4.340 0.001 0.000 0.258 104 R C -0.234 176.082 176.300 0.026 0.000 1.055 104 R CA -0.601 55.489 56.100 -0.016 0.000 1.065 104 R CB 0.483 30.705 30.300 -0.130 0.000 1.172 104 R HN 0.899 nan 8.270 nan 0.000 0.510 105 c N -2.375 116.197 118.600 -0.046 0.000 3.291 105 c HA 0.842 5.413 4.570 0.001 0.000 0.316 105 c C -0.473 173.513 174.090 -0.173 0.000 1.391 105 c CA -0.857 55.383 56.329 -0.149 0.000 1.394 105 c CB 1.874 44.262 42.510 -0.204 0.000 1.744 105 c HN 0.653 nan 8.230 nan 0.000 0.461 106 S N -0.034 115.516 115.700 -0.251 0.000 2.540 106 S HA 0.739 5.210 4.470 0.001 0.000 0.275 106 S C -1.071 173.312 174.600 -0.362 0.000 1.123 106 S CA -0.463 57.582 58.200 -0.258 0.000 0.907 106 S CB 1.822 64.918 63.200 -0.174 0.000 1.081 106 S HN 0.829 nan 8.310 nan 0.000 0.476 107 V N 2.382 121.974 119.914 -0.538 0.000 2.347 107 V HA 0.410 4.530 4.120 0.001 0.000 0.280 107 V C -0.439 175.412 176.094 -0.405 0.000 1.021 107 V CA -0.575 61.348 62.300 -0.629 0.000 0.847 107 V CB 0.597 31.631 31.823 -1.315 0.000 0.990 107 V HN 1.050 nan 8.190 nan 0.000 0.444 108 c N 3.611 122.064 118.600 -0.245 0.000 2.382 108 c HA 0.495 5.065 4.570 0.001 0.000 0.327 108 c C 0.403 174.438 174.090 -0.092 0.000 1.250 108 c CA -1.069 55.183 56.329 -0.128 0.000 1.707 108 c CB 0.815 43.293 42.510 -0.053 0.000 2.272 108 c HN 0.895 nan 8.230 nan 0.000 0.506 109 E N 1.543 121.712 120.200 -0.052 0.000 2.257 109 E HA 0.468 4.819 4.350 0.001 0.000 0.278 109 E C -0.095 176.521 176.600 0.027 0.000 1.049 109 E CA -0.009 56.381 56.400 -0.017 0.000 0.876 109 E CB 0.577 30.278 29.700 0.001 0.000 1.035 109 E HN 0.864 nan 8.360 nan 0.000 0.419 110 A N 5.382 128.247 122.820 0.075 0.000 2.330 110 A HA 0.489 4.809 4.320 0.001 0.000 0.329 110 A C -1.804 175.838 177.584 0.097 0.000 1.135 110 A CA -1.237 50.871 52.037 0.119 0.000 0.817 110 A CB 0.913 20.061 19.000 0.246 0.000 1.269 110 A HN 0.641 nan 8.150 nan 0.000 0.469 111 P HA 0.137 nan 4.420 nan 0.000 0.222 111 P C 0.400 177.688 177.300 -0.020 0.000 1.153 111 P CA 1.555 64.659 63.100 0.006 0.000 0.798 111 P CB 0.350 32.037 31.700 -0.021 0.000 0.796 112 A N -0.739 122.050 122.820 -0.050 0.000 2.569 112 A HA 0.533 4.853 4.320 0.001 0.000 0.290 112 A C -0.776 176.631 177.584 -0.295 0.000 1.136 112 A CA -0.608 51.335 52.037 -0.157 0.000 0.710 112 A CB 1.218 20.052 19.000 -0.276 0.000 1.303 112 A HN -0.166 nan 8.150 nan 0.000 0.413 113 V N 0.828 120.469 119.914 -0.454 0.000 2.655 113 V HA 0.435 4.555 4.120 0.001 0.000 0.300 113 V C 0.867 176.528 176.094 -0.721 0.000 1.044 113 V CA 0.592 62.341 62.300 -0.918 0.000 1.095 113 V CB 0.821 32.402 31.823 -0.403 0.000 0.952 113 V HN 1.220 nan 8.190 nan 0.000 0.485 114 A N 6.433 128.644 122.820 -1.015 0.000 2.325 114 A HA 0.921 5.241 4.320 0.001 0.000 0.333 114 A C -0.454 177.078 177.584 -0.087 0.000 1.155 114 A CA -0.630 51.245 52.037 -0.270 0.000 0.814 114 A CB 0.910 19.864 19.000 -0.078 0.000 1.206 114 A HN 0.950 nan 8.150 nan 0.000 0.482 115 I N -2.017 118.548 120.570 -0.008 0.000 3.239 115 I HA 0.944 5.114 4.170 0.001 0.000 0.314 115 I C -0.261 175.773 176.117 -0.138 0.000 1.126 115 I CA -1.336 59.929 61.300 -0.058 0.000 0.973 115 I CB 2.262 40.177 38.000 -0.141 0.000 1.252 115 I HN 0.698 nan 8.210 nan 0.000 0.463 116 A N 2.101 124.844 122.820 -0.129 0.000 2.355 116 A HA 0.814 5.135 4.320 0.001 0.000 0.317 116 A C -0.702 176.727 177.584 -0.259 0.000 1.094 116 A CA -0.575 51.336 52.037 -0.210 0.000 0.764 116 A CB 1.596 20.533 19.000 -0.104 0.000 1.230 116 A HN 1.150 nan 8.150 nan 0.000 0.448 117 V N 0.239 119.929 119.914 -0.373 0.000 2.680 117 V HA 0.714 4.834 4.120 0.001 0.000 0.309 117 V C -0.705 175.128 176.094 -0.434 0.000 1.052 117 V CA -0.677 61.448 62.300 -0.291 0.000 0.908 117 V CB 1.596 33.288 31.823 -0.219 0.000 1.001 117 V HN 0.874 nan 8.190 nan 0.000 0.431 118 H N 2.851 121.898 119.070 -0.037 0.000 2.538 118 H HA 0.439 4.995 4.556 0.001 0.000 0.353 118 H C 0.622 175.935 175.328 -0.026 0.000 1.109 118 H CA 0.128 56.172 56.048 -0.007 0.000 1.192 118 H CB 2.464 32.241 29.762 0.025 0.000 1.555 118 H HN 0.884 nan 8.280 nan 0.000 0.518 119 S N 1.601 117.344 115.700 0.072 0.000 2.470 119 S HA -0.081 4.389 4.470 0.001 0.000 0.222 119 S C 0.624 175.239 174.600 0.026 0.000 1.024 119 S CA 0.067 58.274 58.200 0.011 0.000 0.931 119 S CB 0.151 63.331 63.200 -0.033 0.000 0.791 119 S HN 0.740 nan 8.310 nan 0.000 0.513 120 Q N 0.551 120.390 119.800 0.066 0.000 2.475 120 Q HA -0.198 4.142 4.340 0.001 0.000 0.280 120 Q C -0.906 175.103 176.000 0.016 0.000 1.234 120 Q CA 1.070 56.902 55.803 0.049 0.000 0.873 120 Q CB -1.787 26.967 28.738 0.027 0.000 1.256 120 Q HN 0.798 nan 8.270 nan 0.000 0.475 121 D N -2.499 117.907 120.400 0.010 0.000 2.615 121 D HA 0.341 4.981 4.640 0.001 0.000 0.267 121 D C 0.738 177.027 176.300 -0.018 0.000 1.236 121 D CA 0.043 54.033 54.000 -0.017 0.000 0.839 121 D CB 1.458 42.238 40.800 -0.033 0.000 1.380 121 D HN -0.080 nan 8.370 nan 0.000 0.433 122 V N -0.612 119.284 119.914 -0.030 0.000 2.809 122 V HA 0.112 4.232 4.120 0.001 0.000 0.256 122 V C 0.845 176.920 176.094 -0.032 0.000 1.080 122 V CA 1.135 63.418 62.300 -0.028 0.000 1.102 122 V CB -1.051 30.754 31.823 -0.030 0.000 0.705 122 V HN 0.461 nan 8.190 nan 0.000 0.475 123 S N 0.561 116.240 115.700 -0.036 0.000 2.580 123 S HA 0.579 5.049 4.470 0.001 0.000 0.274 123 S C -0.406 174.166 174.600 -0.048 0.000 1.329 123 S CA -0.601 57.577 58.200 -0.037 0.000 1.036 123 S CB 1.011 64.182 63.200 -0.048 0.000 0.919 123 S HN 0.198 nan 8.310 nan 0.000 0.515 124 I N 4.138 124.690 120.570 -0.030 0.000 2.496 124 I HA 0.281 4.451 4.170 0.001 0.000 0.285 124 I C -1.628 174.470 176.117 -0.031 0.000 1.080 124 I CA -1.934 59.349 61.300 -0.029 0.000 1.404 124 I CB 0.129 38.130 38.000 0.001 0.000 1.403 124 I HN 0.560 nan 8.210 nan 0.000 0.539 125 P HA 0.086 nan 4.420 nan 0.000 0.271 125 P C -0.787 176.516 177.300 0.005 0.000 1.218 125 P CA -0.093 62.943 63.100 -0.106 0.000 0.780 125 P CB 0.366 32.004 31.700 -0.103 0.000 0.901 126 H N -0.407 118.620 119.070 -0.071 0.000 2.511 126 H HA 0.226 4.783 4.556 0.001 0.000 0.346 126 H C 0.241 175.510 175.328 -0.098 0.000 1.128 126 H CA -0.954 55.054 56.048 -0.068 0.000 1.342 126 H CB 0.672 30.404 29.762 -0.050 0.000 1.470 126 H HN 0.409 nan 8.280 nan 0.000 0.546 127 c N 3.801 122.428 118.600 0.045 0.000 2.601 127 c HA 0.122 4.692 4.570 0.001 0.000 0.409 127 c C -1.574 172.480 174.090 -0.060 0.000 1.293 127 c CA -1.159 55.146 56.329 -0.040 0.000 2.101 127 c CB -0.287 42.237 42.510 0.023 0.000 2.639 127 c HN 0.656 nan 8.230 nan 0.000 0.592 128 P HA 0.155 nan 4.420 nan 0.000 0.267 128 P C -0.613 176.702 177.300 0.026 0.000 1.201 128 P CA 0.224 63.176 63.100 -0.248 0.000 0.775 128 P CB 0.368 31.620 31.700 -0.746 0.000 0.854 129 A N 2.286 125.146 122.820 0.066 0.000 2.524 129 A HA 0.419 4.739 4.320 0.001 0.000 0.250 129 A C 1.449 179.187 177.584 0.256 0.000 1.078 129 A CA 0.767 52.877 52.037 0.122 0.000 0.761 129 A CB -1.389 17.656 19.000 0.074 0.000 1.012 129 A HN 0.891 nan 8.150 nan 0.000 0.500 130 G N 0.851 109.779 108.800 0.213 0.000 2.176 130 G HA2 -0.200 3.760 3.960 0.001 0.000 0.232 130 G HA3 -0.200 3.760 3.960 0.001 0.000 0.232 130 G C -0.315 174.653 174.900 0.113 0.000 0.986 130 G CA 0.143 45.337 45.100 0.157 0.000 0.643 130 G HN 0.789 nan 8.290 nan 0.000 0.522 131 W N 0.958 122.231 121.300 -0.045 0.000 2.706 131 W HA 0.810 5.471 4.660 0.001 0.000 0.346 131 W C 0.611 177.097 176.519 -0.056 0.000 1.071 131 W CA -1.076 56.235 57.345 -0.058 0.000 1.206 131 W CB 0.915 30.334 29.460 -0.069 0.000 1.413 131 W HN 0.390 nan 8.180 nan 0.000 0.542 132 R N 0.381 120.965 120.500 0.139 0.000 2.832 132 R HA 0.808 5.149 4.340 0.001 0.000 0.271 132 R C -0.304 176.030 176.300 0.057 0.000 0.996 132 R CA -0.903 55.237 56.100 0.068 0.000 0.977 132 R CB 1.769 32.081 30.300 0.019 0.000 1.168 132 R HN 0.303 nan 8.270 nan 0.000 0.482 133 S N 1.300 117.017 115.700 0.029 0.000 2.545 133 S HA 0.253 4.723 4.470 0.001 0.000 0.275 133 S C 0.668 175.279 174.600 0.019 0.000 1.299 133 S CA -0.813 57.389 58.200 0.003 0.000 1.048 133 S CB 0.508 63.714 63.200 0.009 0.000 0.938 133 S HN 0.681 nan 8.310 nan 0.000 0.496 134 L N 2.999 124.208 121.223 -0.023 0.000 2.388 134 L HA 0.430 4.770 4.340 0.001 0.000 0.209 134 L C -0.024 177.027 176.870 0.301 0.000 1.061 134 L CA -0.144 54.750 54.840 0.091 0.000 0.834 134 L CB 0.142 42.199 42.059 -0.002 0.000 1.029 134 L HN 0.866 nan 8.230 nan 0.000 0.473 135 W N 0.298 121.628 121.300 0.050 0.000 3.064 135 W HA 0.515 5.175 4.660 0.000 0.000 0.328 135 W C -1.889 174.654 176.519 0.040 0.000 1.210 135 W CA -1.817 55.558 57.345 0.050 0.000 1.178 135 W CB -0.092 29.407 29.460 0.066 0.000 1.416 135 W HN -0.059 nan 8.180 nan 0.000 0.568 136 I N 1.042 121.827 120.570 0.358 0.000 2.740 136 I HA 1.095 5.266 4.170 0.001 0.000 0.303 136 I C 0.135 176.429 176.117 0.296 0.000 1.044 136 I CA -0.681 60.736 61.300 0.196 0.000 1.064 136 I CB 1.989 40.032 38.000 0.072 0.000 1.249 136 I HN 1.025 nan 8.210 nan 0.000 0.433 137 G N 3.182 112.087 108.800 0.175 0.000 2.677 137 G HA2 0.514 4.474 3.960 0.001 0.000 0.283 137 G HA3 0.514 4.474 3.960 0.001 0.000 0.283 137 G C -2.165 172.701 174.900 -0.056 0.000 1.221 137 G CA -0.635 44.586 45.100 0.202 0.000 0.851 137 G HN 0.572 nan 8.290 nan 0.000 0.504 138 Y N 0.328 120.870 120.300 0.402 0.000 2.429 138 Y HA 0.563 5.113 4.550 0.000 0.000 0.342 138 Y C 0.569 176.892 175.900 0.706 0.000 1.004 138 Y CA -0.696 57.691 58.100 0.480 0.000 1.075 138 Y CB 2.441 41.152 38.460 0.418 0.000 1.214 138 Y HN 0.267 nan 8.280 nan 0.000 0.455 139 S N 3.650 119.830 115.700 0.800 0.000 2.686 139 S HA 0.065 4.535 4.470 0.001 0.000 0.324 139 S C -0.716 174.323 174.600 0.731 0.000 1.172 139 S CA -0.220 58.411 58.200 0.717 0.000 1.127 139 S CB -0.910 62.595 63.200 0.507 0.000 1.338 139 S HN 0.398 nan 8.310 nan 0.000 0.547 140 F N 4.698 124.813 119.950 0.276 0.000 2.413 140 F HA 0.365 4.892 4.527 0.000 0.000 0.359 140 F C 0.399 176.083 175.800 -0.194 0.000 1.122 140 F CA -1.338 56.454 58.000 -0.347 0.000 1.160 140 F CB 0.483 39.264 39.000 -0.365 0.000 1.146 140 F HN 0.393 nan 8.300 nan 0.000 0.514 141 L N 6.954 127.949 121.223 -0.380 0.000 2.265 141 L HA 0.382 4.723 4.340 0.001 0.000 0.195 141 L C 0.174 176.699 176.870 -0.575 0.000 1.083 141 L CA 1.255 55.870 54.840 -0.376 0.000 0.798 141 L CB -0.173 41.788 42.059 -0.164 0.000 0.989 141 L HN 0.685 nan 8.230 nan 0.000 0.472 142 M N -2.243 117.028 119.600 -0.548 0.000 3.213 142 M HA 0.441 4.922 4.480 0.001 0.000 0.278 142 M C -1.617 174.536 176.300 -0.245 0.000 1.332 142 M CA -0.821 54.125 55.300 -0.590 0.000 0.810 142 M CB 2.303 34.521 32.600 -0.637 0.000 1.676 142 M HN 0.190 nan 8.290 nan 0.000 0.463 143 H N -1.306 117.618 119.070 -0.243 0.000 3.042 143 H HA 0.775 5.331 4.556 0.001 0.000 0.346 143 H C -2.032 173.281 175.328 -0.026 0.000 1.294 143 H CA -0.354 55.731 56.048 0.062 0.000 1.141 143 H CB 1.785 31.441 29.762 -0.176 0.000 1.872 143 H HN 1.012 nan 8.280 nan 0.000 0.541 144 T N -1.392 113.402 114.554 0.399 0.000 2.868 144 T HA 0.819 5.170 4.350 0.001 0.000 0.306 144 T C -0.326 174.629 174.700 0.426 0.000 1.224 144 T CA -0.012 62.248 62.100 0.266 0.000 1.012 144 T CB 2.272 71.319 68.868 0.299 0.000 1.221 144 T HN 1.076 nan 8.240 nan 0.000 0.499 145 A N 1.474 124.479 122.820 0.308 0.000 2.363 145 A HA 0.977 5.297 4.320 0.001 0.000 0.180 145 A C 0.623 178.353 177.584 0.243 0.000 1.219 145 A CA -0.123 52.126 52.037 0.354 0.000 1.864 145 A CB -0.325 18.976 19.000 0.501 0.000 2.313 145 A HN 1.847 nan 8.150 nan 0.000 0.894 146 A N -0.072 122.912 122.820 0.274 0.000 2.540 146 A HA 0.494 4.814 4.320 0.001 0.000 0.239 146 A C 1.603 179.267 177.584 0.133 0.000 1.061 146 A CA 1.244 53.387 52.037 0.177 0.000 0.758 146 A CB -1.260 17.861 19.000 0.202 0.000 0.991 146 A HN 2.697 nan 8.150 nan 0.000 0.502 147 G N 2.320 111.173 108.800 0.089 0.000 2.611 147 G HA2 -0.324 3.636 3.960 0.001 0.000 0.301 147 G HA3 -0.324 3.636 3.960 0.001 0.000 0.301 147 G C 0.282 175.230 174.900 0.082 0.000 1.233 147 G CA 1.150 46.293 45.100 0.071 0.000 0.993 147 G HN 1.789 nan 8.290 nan 0.000 0.553 148 D N 0.379 120.812 120.400 0.055 0.000 2.571 148 D HA 0.292 4.933 4.640 0.001 0.000 0.239 148 D C 0.311 176.605 176.300 -0.010 0.000 1.267 148 D CA -0.049 53.975 54.000 0.040 0.000 0.823 148 D CB 0.172 40.983 40.800 0.018 0.000 1.056 148 D HN 0.391 nan 8.370 nan 0.000 0.494 149 E N 0.407 120.612 120.200 0.010 0.000 2.373 149 E HA 0.594 4.945 4.350 0.001 0.000 0.263 149 E C 0.738 177.249 176.600 -0.148 0.000 1.073 149 E CA 0.007 56.380 56.400 -0.044 0.000 0.894 149 E CB 1.604 31.342 29.700 0.063 0.000 1.008 149 E HN 0.387 nan 8.360 nan 0.000 0.420 150 G N -0.271 108.274 108.800 -0.425 0.000 2.498 150 G HA2 0.512 4.472 3.960 0.001 0.000 0.181 150 G HA3 0.512 4.472 3.960 0.001 0.000 0.181 150 G C -0.376 173.894 174.900 -1.050 0.000 1.169 150 G CA 0.136 44.762 45.100 -0.790 0.000 0.992 150 G HN 0.777 nan 8.290 nan 0.000 0.490 151 G N -2.193 105.804 108.800 -1.337 0.000 2.341 151 G HA2 0.823 4.783 3.960 0.001 0.000 0.299 151 G HA3 0.823 4.783 3.960 0.001 0.000 0.299 151 G C -0.465 173.718 174.900 -1.195 0.000 1.274 151 G CA 0.746 45.194 45.100 -1.086 0.000 0.853 151 G HN 2.151 nan 8.290 nan 0.000 0.493 152 G N -1.445 106.930 108.800 -0.709 0.000 2.576 152 G HA2 0.588 4.548 3.960 0.001 0.000 0.290 152 G HA3 0.588 4.548 3.960 0.001 0.000 0.290 152 G C -1.672 173.003 174.900 -0.374 0.000 1.442 152 G CA -0.482 44.271 45.100 -0.577 0.000 0.792 152 G HN 0.521 nan 8.290 nan 0.000 0.491 153 Q N -0.200 119.381 119.800 -0.365 0.000 2.215 153 Q HA 0.609 4.949 4.340 0.001 0.000 0.256 153 Q C -0.084 175.827 176.000 -0.149 0.000 0.972 153 Q CA -0.791 54.885 55.803 -0.212 0.000 0.889 153 Q CB 1.760 30.394 28.738 -0.173 0.000 1.281 153 Q HN 0.531 nan 8.270 nan 0.000 0.456 154 S N 0.987 116.648 115.700 -0.066 0.000 2.465 154 S HA 0.204 4.674 4.470 0.001 0.000 0.279 154 S C 1.152 175.758 174.600 0.010 0.000 1.201 154 S CA -0.444 57.734 58.200 -0.037 0.000 1.053 154 S CB 0.049 63.248 63.200 -0.002 0.000 0.953 154 S HN 0.580 nan 8.310 nan 0.000 0.488 155 L N 4.876 126.086 121.223 -0.021 0.000 2.450 155 L HA -0.007 4.333 4.340 0.001 0.000 0.224 155 L C 2.046 179.037 176.870 0.202 0.000 1.149 155 L CA 0.537 55.394 54.840 0.028 0.000 0.816 155 L CB -0.294 41.677 42.059 -0.147 0.000 0.932 155 L HN 0.627 nan 8.230 nan 0.000 0.449 156 V N -1.850 118.125 119.914 0.101 0.000 3.590 156 V HA 0.071 4.191 4.120 0.001 0.000 0.265 156 V C 1.224 177.365 176.094 0.079 0.000 1.239 156 V CA 0.141 62.485 62.300 0.074 0.000 1.117 156 V CB 0.668 32.508 31.823 0.028 0.000 0.818 156 V HN 0.340 nan 8.190 nan 0.000 0.451 157 S N 0.204 115.970 115.700 0.110 0.000 2.586 157 S HA 0.341 4.812 4.470 0.001 0.000 0.274 157 S C -1.400 173.301 174.600 0.168 0.000 1.281 157 S CA -0.966 57.315 58.200 0.135 0.000 1.035 157 S CB 1.456 64.733 63.200 0.127 0.000 0.962 157 S HN 0.226 nan 8.310 nan 0.000 0.512 158 P HA 0.048 nan 4.420 nan 0.000 0.225 158 P C 1.307 178.843 177.300 0.392 0.000 1.148 158 P CA 0.804 64.040 63.100 0.226 0.000 0.779 158 P CB -0.146 31.700 31.700 0.243 0.000 0.780 159 G N -0.042 108.956 108.800 0.330 0.000 2.559 159 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 159 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 159 G C 1.361 176.463 174.900 0.337 0.000 1.126 159 G CA 0.874 46.174 45.100 0.333 0.000 0.778 159 G HN 0.413 nan 8.290 nan 0.000 0.543 160 S N -1.963 113.925 115.700 0.314 0.000 2.575 160 S HA 0.170 4.641 4.470 0.001 0.000 0.215 160 S C 0.585 175.491 174.600 0.509 0.000 0.966 160 S CA -0.281 58.121 58.200 0.336 0.000 0.911 160 S CB -0.143 63.212 63.200 0.259 0.000 0.780 160 S HN 0.153 nan 8.310 nan 0.000 0.514 161 c N 2.611 121.507 118.600 0.493 0.000 2.409 161 c HA 0.603 5.173 4.570 0.001 0.000 0.297 161 c C -0.404 174.073 174.090 0.644 0.000 1.083 161 c CA -1.087 55.557 56.329 0.526 0.000 1.515 161 c CB -1.253 41.453 42.510 0.326 0.000 1.869 161 c HN 0.622 nan 8.230 nan 0.000 0.413 162 L N 5.443 127.019 121.223 0.588 0.000 2.292 162 L HA 0.372 4.712 4.340 0.001 0.000 0.284 162 L C 1.333 178.482 176.870 0.464 0.000 1.065 162 L CA -0.063 55.050 54.840 0.455 0.000 0.806 162 L CB 1.289 43.563 42.059 0.358 0.000 1.175 162 L HN 0.658 nan 8.230 nan 0.000 0.431 163 E N 0.857 121.215 120.200 0.265 0.000 2.077 163 E HA -0.129 4.221 4.350 0.001 0.000 0.193 163 E C -0.355 176.436 176.600 0.318 0.000 0.989 163 E CA 0.985 57.533 56.400 0.248 0.000 0.800 163 E CB 0.212 29.925 29.700 0.021 0.000 0.746 163 E HN 0.579 nan 8.360 nan 0.000 0.452 164 D N 0.044 120.572 120.400 0.213 0.000 2.373 164 D HA 0.136 4.776 4.640 0.001 0.000 0.227 164 D C -0.942 175.411 176.300 0.088 0.000 1.091 164 D CA -0.354 53.728 54.000 0.137 0.000 0.840 164 D CB 0.442 41.275 40.800 0.055 0.000 1.060 164 D HN -0.061 nan 8.370 nan 0.000 0.502 165 F N 3.338 123.127 119.950 -0.269 0.000 2.443 165 F HA 0.405 4.932 4.527 0.000 0.000 0.353 165 F C -0.040 175.542 175.800 -0.363 0.000 1.101 165 F CA -0.081 57.569 58.000 -0.584 0.000 1.226 165 F CB 0.512 38.718 39.000 -1.324 0.000 1.140 165 F HN 0.134 nan 8.300 nan 0.000 0.557 166 R N 4.166 123.891 120.500 -1.291 0.000 2.566 166 R HA 0.467 4.808 4.340 0.001 0.000 0.271 166 R C 0.233 176.080 176.300 -0.755 0.000 1.071 166 R CA -0.327 55.297 56.100 -0.794 0.000 0.915 166 R CB 1.638 31.771 30.300 -0.280 0.000 1.228 166 R HN 0.744 nan 8.270 nan 0.000 0.449 167 A N 1.209 123.738 122.820 -0.484 0.000 1.933 167 A HA -0.055 4.265 4.320 0.001 0.000 0.218 167 A C 0.652 178.232 177.584 -0.006 0.000 1.175 167 A CA 1.398 53.342 52.037 -0.155 0.000 0.628 167 A CB 0.084 19.054 19.000 -0.049 0.000 0.814 167 A HN 0.555 nan 8.150 nan 0.000 0.444 168 T N 0.647 115.153 114.554 -0.080 0.000 3.241 168 T HA 0.387 4.737 4.350 0.001 0.000 0.387 168 T C -2.344 172.341 174.700 -0.025 0.000 1.451 168 T CA -0.808 61.245 62.100 -0.078 0.000 1.363 168 T CB 1.631 70.401 68.868 -0.164 0.000 1.074 168 T HN 0.270 nan 8.240 nan 0.000 0.598 169 P HA 0.152 nan 4.420 nan 0.000 0.249 169 P C -0.183 177.282 177.300 0.274 0.000 1.229 169 P CA 0.048 63.209 63.100 0.101 0.000 0.788 169 P CB -0.190 31.467 31.700 -0.073 0.000 1.072 170 F N -1.307 118.762 119.950 0.198 0.000 2.626 170 F HA 0.701 5.229 4.527 0.000 0.000 0.311 170 F C -1.133 174.800 175.800 0.223 0.000 1.088 170 F CA -2.199 55.931 58.000 0.217 0.000 0.949 170 F CB 0.911 40.018 39.000 0.177 0.000 1.322 170 F HN -0.302 nan 8.300 nan 0.000 0.461 171 I N 1.045 121.742 120.570 0.210 0.000 2.846 171 I HA 0.454 4.625 4.170 0.001 0.000 0.307 171 I C -1.263 174.920 176.117 0.111 0.000 1.053 171 I CA -0.726 60.453 61.300 -0.201 0.000 1.050 171 I CB 2.137 39.879 38.000 -0.429 0.000 1.239 171 I HN 0.946 nan 8.210 nan 0.000 0.439 172 E N 5.763 125.917 120.200 -0.077 0.000 2.151 172 E HA 0.394 4.744 4.350 0.001 0.000 0.275 172 E C -1.784 174.728 176.600 -0.145 0.000 0.936 172 E CA -0.649 55.606 56.400 -0.241 0.000 0.777 172 E CB 1.304 30.954 29.700 -0.084 0.000 1.108 172 E HN 0.637 nan 8.360 nan 0.000 0.401 173 c N 4.323 122.828 118.600 -0.158 0.000 2.351 173 c HA 0.406 4.977 4.570 0.001 0.000 0.326 173 c C -0.172 173.871 174.090 -0.079 0.000 1.272 173 c CA -1.036 55.289 56.329 -0.006 0.000 1.650 173 c CB 0.395 43.016 42.510 0.184 0.000 2.257 173 c HN 0.691 nan 8.230 nan 0.000 0.505 174 N N 2.315 120.991 118.700 -0.040 0.000 2.602 174 N HA 0.152 4.893 4.740 0.001 0.000 0.238 174 N C 1.157 176.618 175.510 -0.082 0.000 1.084 174 N CA 0.221 53.236 53.050 -0.059 0.000 0.952 174 N CB 1.373 39.849 38.487 -0.018 0.000 1.244 174 N HN 1.000 nan 8.380 nan 0.000 0.512 175 G N 3.164 111.891 108.800 -0.121 0.000 3.889 175 G HA2 -0.452 3.508 3.960 0.001 0.000 0.260 175 G HA3 -0.452 3.508 3.960 0.001 0.000 0.260 175 G C 1.321 176.101 174.900 -0.200 0.000 0.899 175 G CA 1.777 46.758 45.100 -0.198 0.000 0.756 175 G HN 0.587 nan 8.290 nan 0.000 1.407 176 A N -0.342 122.358 122.820 -0.200 0.000 2.019 176 A HA 0.031 4.351 4.320 0.001 0.000 0.219 176 A C 2.376 179.891 177.584 -0.115 0.000 1.164 176 A CA 2.039 53.967 52.037 -0.182 0.000 0.644 176 A CB -0.398 18.502 19.000 -0.168 0.000 0.805 176 A HN 0.549 nan 8.150 nan 0.000 0.449 177 R N -0.767 119.680 120.500 -0.087 0.000 2.148 177 R HA 0.038 4.378 4.340 0.001 0.000 0.227 177 R C 1.329 177.599 176.300 -0.049 0.000 1.103 177 R CA 1.050 57.116 56.100 -0.058 0.000 0.983 177 R CB -0.372 29.904 30.300 -0.040 0.000 0.874 177 R HN 0.745 nan 8.270 nan 0.000 0.451 178 G N 0.582 109.349 108.800 -0.054 0.000 2.160 178 G HA2 -0.292 3.668 3.960 0.001 0.000 0.251 178 G HA3 -0.292 3.668 3.960 0.001 0.000 0.251 178 G C 0.019 174.911 174.900 -0.012 0.000 1.008 178 G CA 0.704 45.785 45.100 -0.032 0.000 0.724 178 G HN 0.586 nan 8.290 nan 0.000 0.514 179 T N -3.078 111.466 114.554 -0.016 0.000 2.916 179 T HA 0.741 5.091 4.350 0.001 0.000 0.292 179 T C -0.064 174.631 174.700 -0.009 0.000 1.055 179 T CA -0.304 61.783 62.100 -0.022 0.000 1.009 179 T CB 2.860 71.703 68.868 -0.041 0.000 1.118 179 T HN 0.749 nan 8.240 nan 0.000 0.497 180 c N 1.165 119.740 118.600 -0.041 0.000 2.889 180 c HA 0.991 5.562 4.570 0.001 0.000 0.307 180 c C -0.611 173.426 174.090 -0.089 0.000 1.251 180 c CA -0.435 55.862 56.329 -0.052 0.000 1.593 180 c CB 1.199 43.667 42.510 -0.070 0.000 2.104 180 c HN 1.222 nan 8.230 nan 0.000 0.476 181 H N -0.971 117.927 119.070 -0.286 0.000 2.950 181 H HA 0.463 5.020 4.556 0.001 0.000 0.307 181 H C -2.136 172.900 175.328 -0.487 0.000 1.403 181 H CA -0.655 55.147 56.048 -0.411 0.000 1.145 181 H CB 0.683 30.183 29.762 -0.437 0.000 1.844 181 H HN 0.619 nan 8.280 nan 0.000 0.515 182 Y N 1.887 121.640 120.300 -0.911 0.000 2.328 182 Y HA 0.405 4.956 4.550 0.000 0.000 0.337 182 Y C -0.711 174.627 175.900 -0.937 0.000 0.966 182 Y CA -0.407 57.292 58.100 -0.669 0.000 1.136 182 Y CB 0.841 39.028 38.460 -0.456 0.000 1.170 182 Y HN 0.377 nan 8.280 nan 0.000 0.470 183 Y N 0.171 120.359 120.300 -0.187 0.000 2.457 183 Y HA 0.480 5.030 4.550 0.000 0.000 0.333 183 Y C 1.160 177.000 175.900 -0.100 0.000 1.119 183 Y CA -0.772 57.249 58.100 -0.132 0.000 1.143 183 Y CB 1.651 40.091 38.460 -0.034 0.000 1.230 183 Y HN 0.714 nan 8.280 nan 0.000 0.469 184 A N 1.246 124.105 122.820 0.065 0.000 2.076 184 A HA -0.225 4.096 4.320 0.001 0.000 0.220 184 A C 1.533 179.048 177.584 -0.116 0.000 1.160 184 A CA 1.851 53.872 52.037 -0.027 0.000 0.653 184 A CB -0.794 18.205 19.000 -0.002 0.000 0.801 184 A HN 0.833 nan 8.150 nan 0.000 0.455 185 N N -0.170 118.490 118.700 -0.066 0.000 2.383 185 N HA 0.004 4.744 4.740 0.001 0.000 0.192 185 N C -0.093 175.260 175.510 -0.263 0.000 1.141 185 N CA 0.147 53.080 53.050 -0.195 0.000 0.851 185 N CB -0.306 38.163 38.487 -0.029 0.000 0.976 185 N HN 0.340 nan 8.380 nan 0.000 0.465 186 K N 0.652 120.968 120.400 -0.140 0.000 2.379 186 K HA 0.121 4.442 4.320 0.001 0.000 0.284 186 K C -0.966 175.596 176.600 -0.064 0.000 1.044 186 K CA 0.153 56.447 56.287 0.011 0.000 0.974 186 K CB 0.411 32.859 32.500 -0.087 0.000 0.962 186 K HN 0.201 nan 8.250 nan 0.000 0.474 187 Y N 0.317 120.830 120.300 0.355 0.000 2.425 187 Y HA 0.175 4.726 4.550 0.001 0.000 0.344 187 Y C 0.175 176.315 175.900 0.401 0.000 0.969 187 Y CA -1.037 57.199 58.100 0.226 0.000 1.052 187 Y CB 2.240 40.757 38.460 0.096 0.000 1.215 187 Y HN 0.578 nan 8.280 nan 0.000 0.451 188 S N 2.084 118.053 115.700 0.448 0.000 2.503 188 S HA 0.763 5.233 4.470 0.001 0.000 0.301 188 S C -1.339 173.388 174.600 0.212 0.000 1.087 188 S CA -0.677 57.839 58.200 0.526 0.000 1.042 188 S CB 1.241 64.803 63.200 0.604 0.000 1.043 188 S HN 0.378 nan 8.310 nan 0.000 0.489 189 F N 0.955 120.963 119.950 0.096 0.000 2.520 189 F HA 0.706 5.233 4.527 0.000 0.000 0.322 189 F C -0.865 174.869 175.800 -0.109 0.000 1.103 189 F CA -0.713 57.332 58.000 0.075 0.000 0.926 189 F CB 1.505 40.489 39.000 -0.027 0.000 1.154 189 F HN 0.655 nan 8.300 nan 0.000 0.453 190 W N 3.165 124.691 121.300 0.378 0.000 2.950 190 W HA 0.689 5.349 4.660 0.000 0.000 0.340 190 W C -1.135 175.524 176.519 0.234 0.000 1.139 190 W CA -0.935 56.621 57.345 0.352 0.000 1.188 190 W CB 0.977 30.699 29.460 0.436 0.000 1.426 190 W HN 0.203 nan 8.180 nan 0.000 0.531 191 L N 2.539 124.000 121.223 0.395 0.000 2.456 191 L HA 0.260 4.600 4.340 0.001 0.000 0.272 191 L C 1.124 178.147 176.870 0.255 0.000 1.189 191 L CA 0.043 55.021 54.840 0.230 0.000 0.846 191 L CB 0.299 42.434 42.059 0.128 0.000 1.111 191 L HN 0.557 nan 8.230 nan 0.000 0.475 192 T N -1.496 113.160 114.554 0.170 0.000 2.847 192 T HA 0.367 4.718 4.350 0.001 0.000 0.279 192 T C 0.169 174.918 174.700 0.081 0.000 0.984 192 T CA -0.843 61.340 62.100 0.138 0.000 0.988 192 T CB 1.295 70.226 68.868 0.105 0.000 1.040 192 T HN 0.657 nan 8.240 nan 0.000 0.528 193 T N -0.334 114.243 114.554 0.037 0.000 2.845 193 T HA 0.621 4.971 4.350 0.001 0.000 0.288 193 T C -0.176 174.499 174.700 -0.042 0.000 0.980 193 T CA -0.884 61.210 62.100 -0.010 0.000 1.071 193 T CB -0.021 68.814 68.868 -0.055 0.000 0.941 193 T HN 0.603 nan 8.240 nan 0.000 0.487 194 I N 4.694 125.244 120.570 -0.035 0.000 2.389 194 I HA 0.288 4.459 4.170 0.001 0.000 0.288 194 I C -1.736 174.354 176.117 -0.044 0.000 0.999 194 I CA -2.765 58.509 61.300 -0.043 0.000 1.129 194 I CB 2.489 40.467 38.000 -0.037 0.000 1.288 194 I HN 0.442 nan 8.210 nan 0.000 0.444 195 P HA -0.096 nan 4.420 nan 0.000 0.214 195 P C -0.086 177.201 177.300 -0.022 0.000 1.162 195 P CA 1.009 64.085 63.100 -0.040 0.000 0.879 195 P CB 0.155 31.830 31.700 -0.042 0.000 0.786 196 E N -0.309 119.883 120.200 -0.014 0.000 2.485 196 E HA -0.119 4.231 4.350 0.001 0.000 0.266 196 E C 1.460 178.065 176.600 0.007 0.000 1.090 196 E CA 0.467 56.871 56.400 0.007 0.000 0.987 196 E CB -0.097 29.616 29.700 0.021 0.000 0.974 196 E HN 0.135 nan 8.360 nan 0.000 0.455 197 Q N 0.621 120.433 119.800 0.020 0.000 2.083 197 Q HA -0.127 4.214 4.340 0.001 0.000 0.198 197 Q C 1.215 177.230 176.000 0.024 0.000 0.969 197 Q CA 1.987 57.798 55.803 0.014 0.000 0.838 197 Q CB 0.210 28.958 28.738 0.015 0.000 0.900 197 Q HN 0.654 nan 8.270 nan 0.000 0.436 198 S N -2.738 112.996 115.700 0.057 0.000 2.597 198 S HA 0.118 4.589 4.470 0.001 0.000 0.275 198 S C -0.174 174.507 174.600 0.135 0.000 1.040 198 S CA -0.639 57.606 58.200 0.076 0.000 1.187 198 S CB 0.108 63.356 63.200 0.080 0.000 0.988 198 S HN 0.127 nan 8.310 nan 0.000 0.490 199 F N 3.317 123.260 119.950 -0.012 0.000 2.445 199 F HA 0.607 5.135 4.527 0.000 0.000 0.348 199 F C -0.356 175.439 175.800 -0.008 0.000 1.125 199 F CA -0.548 57.446 58.000 -0.010 0.000 0.983 199 F CB 1.836 40.830 39.000 -0.009 0.000 1.198 199 F HN 0.299 nan 8.300 nan 0.000 0.436 200 Q N 4.392 124.000 119.800 -0.321 0.000 2.243 200 Q HA 0.596 4.936 4.340 0.001 0.000 0.252 200 Q C 0.147 175.986 176.000 -0.267 0.000 0.909 200 Q CA -0.487 55.196 55.803 -0.201 0.000 0.922 200 Q CB 1.565 30.206 28.738 -0.162 0.000 1.215 200 Q HN 0.868 nan 8.270 nan 0.000 0.427 201 G N 1.382 110.141 108.800 -0.069 0.000 2.509 201 G HA2 0.163 4.123 3.960 0.001 0.000 0.269 201 G HA3 0.163 4.123 3.960 0.001 0.000 0.269 201 G C -0.679 174.196 174.900 -0.041 0.000 1.416 201 G CA -0.603 44.487 45.100 -0.017 0.000 1.052 201 G HN 0.662 nan 8.290 nan 0.000 0.542 202 T N 2.663 117.213 114.554 -0.007 0.000 2.718 202 T HA 0.161 4.512 4.350 0.001 0.000 0.265 202 T C -1.971 172.720 174.700 -0.015 0.000 1.014 202 T CA 0.008 62.102 62.100 -0.010 0.000 1.172 202 T CB 0.215 69.086 68.868 0.006 0.000 1.007 202 T HN 0.194 nan 8.240 nan 0.000 0.500 203 P HA 0.209 nan 4.420 nan 0.000 0.271 203 P C -0.614 176.687 177.300 0.003 0.000 1.216 203 P CA -0.330 62.763 63.100 -0.012 0.000 0.776 203 P CB 0.562 32.255 31.700 -0.012 0.000 0.881 204 S N 1.743 117.450 115.700 0.012 0.000 2.415 204 S HA 0.489 4.959 4.470 0.001 0.000 0.313 204 S C 0.248 174.866 174.600 0.031 0.000 1.067 204 S CA -0.570 57.642 58.200 0.020 0.000 1.099 204 S CB 0.179 63.392 63.200 0.022 0.000 0.991 204 S HN 0.600 nan 8.310 nan 0.000 0.491 205 A N 3.214 126.048 122.820 0.023 0.000 2.531 205 A HA 0.381 4.702 4.320 0.001 0.000 0.236 205 A C 0.305 177.904 177.584 0.025 0.000 1.062 205 A CA 0.205 52.256 52.037 0.023 0.000 0.760 205 A CB 0.160 19.169 19.000 0.014 0.000 0.995 205 A HN 0.691 nan 8.150 nan 0.000 0.501 206 D N -0.483 119.929 120.400 0.020 0.000 2.623 206 D HA 0.544 5.184 4.640 0.001 0.000 0.241 206 D C -1.338 174.944 176.300 -0.030 0.000 1.241 206 D CA -0.092 53.910 54.000 0.003 0.000 0.788 206 D CB 1.928 42.743 40.800 0.026 0.000 1.413 206 D HN 0.366 nan 8.370 nan 0.000 0.429 207 T N 1.967 116.493 114.554 -0.046 0.000 2.815 207 T HA 0.533 4.883 4.350 0.001 0.000 0.289 207 T C -0.288 174.356 174.700 -0.093 0.000 1.000 207 T CA -0.516 61.551 62.100 -0.055 0.000 0.958 207 T CB 0.520 69.370 68.868 -0.029 0.000 0.944 207 T HN 0.145 nan 8.240 nan 0.000 0.442 208 L N 2.940 124.084 121.223 -0.132 0.000 2.287 208 L HA 0.647 4.988 4.340 0.001 0.000 0.287 208 L C 0.069 176.876 176.870 -0.105 0.000 1.022 208 L CA -1.105 53.630 54.840 -0.176 0.000 0.814 208 L CB 1.048 42.915 42.059 -0.320 0.000 1.217 208 L HN 0.297 nan 8.230 nan 0.000 0.420 209 K N 2.860 123.211 120.400 -0.083 0.000 2.156 209 K HA 0.566 4.886 4.320 0.001 0.000 0.271 209 K C 0.048 176.615 176.600 -0.056 0.000 0.995 209 K CA -0.360 55.895 56.287 -0.053 0.000 0.890 209 K CB 1.658 34.135 32.500 -0.038 0.000 1.073 209 K HN 0.631 nan 8.250 nan 0.000 0.454 210 A N 3.320 126.116 122.820 -0.041 0.000 2.320 210 A HA 0.191 4.512 4.320 0.001 0.000 0.309 210 A C 1.029 178.585 177.584 -0.047 0.000 1.019 210 A CA 1.550 53.564 52.037 -0.039 0.000 1.241 210 A CB -1.680 17.305 19.000 -0.025 0.000 0.775 210 A HN 1.044 nan 8.150 nan 0.000 0.411 211 G N 0.548 109.310 108.800 -0.064 0.000 3.768 211 G HA2 -0.049 3.912 3.960 0.001 0.000 0.214 211 G HA3 -0.049 3.912 3.960 0.001 0.000 0.214 211 G C 0.435 175.300 174.900 -0.058 0.000 1.058 211 G CA 0.099 45.167 45.100 -0.054 0.000 0.890 211 G HN 0.593 nan 8.290 nan 0.000 0.393 212 L N 2.004 123.184 121.223 -0.072 0.000 2.700 212 L HA 0.515 4.856 4.340 0.001 0.000 0.234 212 L C 2.127 178.926 176.870 -0.118 0.000 1.156 212 L CA 0.345 55.148 54.840 -0.062 0.000 0.946 212 L CB -0.689 41.327 42.059 -0.072 0.000 1.216 212 L HN 0.348 nan 8.230 nan 0.000 0.493 213 I N -0.222 120.254 120.570 -0.157 0.000 2.270 213 I HA -0.147 4.023 4.170 0.001 0.000 0.239 213 I C 2.681 178.639 176.117 -0.265 0.000 1.080 213 I CA 0.356 61.514 61.300 -0.237 0.000 1.383 213 I CB -0.337 37.505 38.000 -0.264 0.000 1.097 213 I HN 0.244 nan 8.210 nan 0.000 0.420 214 R N 1.102 121.405 120.500 -0.329 0.000 2.153 214 R HA -0.271 4.069 4.340 0.001 0.000 0.252 214 R C 2.015 178.255 176.300 -0.100 0.000 1.158 214 R CA 2.529 58.439 56.100 -0.316 0.000 0.975 214 R CB -1.254 28.927 30.300 -0.198 0.000 0.871 214 R HN 0.309 nan 8.270 nan 0.000 0.450 215 T N -0.698 113.853 114.554 -0.006 0.000 3.085 215 T HA -0.045 4.305 4.350 0.001 0.000 0.263 215 T C 0.666 175.373 174.700 0.012 0.000 1.127 215 T CA 0.926 63.043 62.100 0.030 0.000 1.103 215 T CB -0.174 68.722 68.868 0.047 0.000 0.921 215 T HN 0.493 nan 8.240 nan 0.000 0.510 216 H N -0.056 118.961 119.070 -0.088 0.000 2.586 216 H HA 0.389 4.945 4.556 0.000 0.000 0.273 216 H C -0.023 175.288 175.328 -0.028 0.000 0.997 216 H CA -0.277 55.740 56.048 -0.051 0.000 1.177 216 H CB 0.276 30.007 29.762 -0.052 0.000 1.471 216 H HN 0.287 nan 8.280 nan 0.000 0.538 217 I N 0.970 121.561 120.570 0.036 0.000 2.315 217 I HA 0.104 4.274 4.170 0.001 0.000 0.291 217 I C 0.754 176.977 176.117 0.176 0.000 1.006 217 I CA -0.512 60.840 61.300 0.088 0.000 1.265 217 I CB 0.978 38.907 38.000 -0.119 0.000 1.387 217 I HN 0.045 nan 8.210 nan 0.000 0.475 218 S N 7.216 123.047 115.700 0.219 0.000 2.563 218 S HA 0.165 4.635 4.470 0.001 0.000 0.284 218 S C 0.299 175.008 174.600 0.181 0.000 1.331 218 S CA -0.184 58.126 58.200 0.183 0.000 1.047 218 S CB 0.374 63.701 63.200 0.211 0.000 0.859 218 S HN 0.424 nan 8.310 nan 0.000 0.514 219 R N 1.698 122.237 120.500 0.066 0.000 2.643 219 R HA 0.669 5.009 4.340 0.001 0.000 0.272 219 R C -0.105 176.203 176.300 0.014 0.000 0.995 219 R CA -0.603 55.468 56.100 -0.049 0.000 1.032 219 R CB 0.468 30.685 30.300 -0.140 0.000 1.126 219 R HN 0.887 nan 8.270 nan 0.000 0.505 220 c N -1.026 117.549 118.600 -0.043 0.000 3.291 220 c HA 0.739 5.309 4.570 0.001 0.000 0.316 220 c C -0.891 173.122 174.090 -0.128 0.000 1.391 220 c CA -0.906 55.340 56.329 -0.139 0.000 1.394 220 c CB 1.895 44.266 42.510 -0.231 0.000 1.744 220 c HN 0.815 nan 8.230 nan 0.000 0.461 221 Q N 0.617 120.292 119.800 -0.209 0.000 2.315 221 Q HA 0.681 5.021 4.340 0.001 0.000 0.273 221 Q C -1.833 173.975 176.000 -0.319 0.000 1.053 221 Q CA -0.409 55.276 55.803 -0.196 0.000 0.817 221 Q CB 2.331 30.994 28.738 -0.124 0.000 1.326 221 Q HN 0.797 nan 8.270 nan 0.000 0.423 222 V N 3.518 123.126 119.914 -0.510 0.000 2.407 222 V HA 0.464 4.585 4.120 0.001 0.000 0.278 222 V C -0.471 175.389 176.094 -0.389 0.000 1.037 222 V CA -0.367 61.553 62.300 -0.633 0.000 0.900 222 V CB 0.940 31.905 31.823 -1.431 0.000 0.983 222 V HN 0.882 nan 8.190 nan 0.000 0.459 223 c N 5.804 124.283 118.600 -0.200 0.000 2.561 223 c HA 0.755 5.325 4.570 0.001 0.000 0.319 223 c C -0.035 174.167 174.090 0.186 0.000 1.198 223 c CA -0.901 55.434 56.329 0.011 0.000 1.665 223 c CB 1.372 43.928 42.510 0.077 0.000 2.258 223 c HN 0.920 nan 8.230 nan 0.000 0.493 224 M N 2.153 121.853 119.600 0.167 0.000 2.395 224 M HA 0.420 4.900 4.480 0.001 0.000 0.307 224 M C -0.404 175.768 176.300 -0.213 0.000 1.091 224 M CA -0.405 54.897 55.300 0.003 0.000 0.919 224 M CB 1.357 33.912 32.600 -0.075 0.000 1.662 224 M HN 0.797 nan 8.290 nan 0.000 0.440 225 K N 3.387 123.271 120.400 -0.861 0.000 2.489 225 K HA 0.165 4.485 4.320 0.001 0.000 0.278 225 K C -0.719 175.547 176.600 -0.557 0.000 1.000 225 K CA 0.734 56.269 56.287 -1.252 0.000 1.012 225 K CB 0.316 31.931 32.500 -1.475 0.000 0.903 225 K HN 0.858 nan 8.250 nan 0.000 0.485 226 N N 0.000 118.445 118.700 -0.424 0.000 1.763 226 N HA 0.000 4.740 4.740 0.001 0.000 0.220 226 N CA 0.000 52.925 53.050 -0.208 0.000 0.885 226 N CB 0.000 38.379 38.487 -0.179 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667