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 1htl_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNKNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGCG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.046 176.300 -0.423 0.000 0.893 4 R CA 0.000 55.927 56.100 -0.288 0.000 0.921 4 R CB 0.000 30.080 30.300 -0.367 0.000 0.687 5 L N 0.726 121.635 121.223 -0.525 0.000 2.301 5 L HA 0.693 5.033 4.340 0.001 0.000 0.264 5 L C -1.214 175.248 176.870 -0.679 0.000 1.016 5 L CA -0.964 53.600 54.840 -0.460 0.000 0.821 5 L CB 1.337 43.310 42.059 -0.143 0.000 1.346 5 L HN 0.467 nan 8.230 nan 0.000 0.429 6 Y N -0.046 120.333 120.300 0.132 0.000 2.512 6 Y HA 0.740 5.291 4.550 0.001 0.000 0.348 6 Y C -0.470 175.541 175.900 0.185 0.000 0.990 6 Y CA -0.902 57.305 58.100 0.178 0.000 1.033 6 Y CB 2.106 40.673 38.460 0.178 0.000 1.259 6 Y HN 0.409 nan 8.280 nan 0.000 0.461 7 R N 1.608 122.339 120.500 0.385 0.000 2.522 7 R HA 0.796 5.137 4.340 0.001 0.000 0.273 7 R C -1.745 174.768 176.300 0.354 0.000 1.133 7 R CA -0.652 55.635 56.100 0.312 0.000 0.969 7 R CB 1.288 31.742 30.300 0.256 0.000 1.235 7 R HN 0.884 nan 8.270 nan 0.000 0.433 8 A N 3.030 126.005 122.820 0.257 0.000 2.388 8 A HA 0.416 4.737 4.320 0.001 0.000 0.257 8 A C -0.645 177.024 177.584 0.142 0.000 1.095 8 A CA 0.016 52.196 52.037 0.239 0.000 0.791 8 A CB 0.698 19.739 19.000 0.069 0.000 1.029 8 A HN 0.772 nan 8.150 nan 0.000 0.489 9 D N 0.193 120.715 120.400 0.204 0.000 2.803 9 D HA 0.211 4.852 4.640 0.001 0.000 0.218 9 D C 0.748 177.089 176.300 0.069 0.000 1.245 9 D CA 0.342 54.397 54.000 0.091 0.000 0.821 9 D CB 1.978 42.948 40.800 0.283 0.000 1.626 9 D HN 0.442 nan 8.370 nan 0.000 0.487 10 S N 2.148 117.719 115.700 -0.216 0.000 2.522 10 S HA 0.074 4.545 4.470 0.001 0.000 0.227 10 S C 0.729 175.385 174.600 0.092 0.000 0.986 10 S CA 0.066 58.196 58.200 -0.118 0.000 0.929 10 S CB 0.088 63.063 63.200 -0.375 0.000 0.769 10 S HN 0.315 nan 8.310 nan 0.000 0.529 11 R N 3.172 123.736 120.500 0.106 0.000 2.316 11 R HA 0.333 4.674 4.340 0.001 0.000 0.314 11 R C -2.512 173.808 176.300 0.033 0.000 1.069 11 R CA -1.844 54.310 56.100 0.090 0.000 0.959 11 R CB 0.388 30.737 30.300 0.081 0.000 0.987 11 R HN 0.380 nan 8.270 nan 0.000 0.446 12 P HA 0.119 nan 4.420 nan 0.000 0.274 12 P C -2.300 174.693 177.300 -0.511 0.000 1.231 12 P CA -1.708 61.126 63.100 -0.444 0.000 0.790 12 P CB 0.844 32.424 31.700 -0.201 0.000 0.951 13 P HA -0.201 nan 4.420 nan 0.000 0.219 13 P C 0.483 177.543 177.300 -0.400 0.000 1.144 13 P CA 1.723 64.311 63.100 -0.853 0.000 0.806 13 P CB -0.231 30.648 31.700 -1.367 0.000 0.771 14 D N -1.854 118.371 120.400 -0.291 0.000 2.355 14 D HA -0.059 4.582 4.640 0.001 0.000 0.206 14 D C 1.787 177.976 176.300 -0.186 0.000 1.010 14 D CA 0.078 53.966 54.000 -0.187 0.000 0.875 14 D CB -0.723 40.006 40.800 -0.118 0.000 0.966 14 D HN 0.149 nan 8.370 nan 0.000 0.512 15 E N 0.195 120.288 120.200 -0.179 0.000 2.112 15 E HA -0.087 4.264 4.350 0.001 0.000 0.190 15 E C 1.620 178.116 176.600 -0.174 0.000 0.979 15 E CA 0.370 56.687 56.400 -0.137 0.000 0.814 15 E CB 0.124 29.772 29.700 -0.087 0.000 0.762 15 E HN 0.155 nan 8.360 nan 0.000 0.460 16 I N 1.775 122.219 120.570 -0.209 0.000 2.315 16 I HA -0.223 3.948 4.170 0.001 0.000 0.248 16 I C 2.376 178.281 176.117 -0.354 0.000 1.117 16 I CA 1.279 62.454 61.300 -0.208 0.000 1.404 16 I CB -0.237 37.638 38.000 -0.208 0.000 1.071 16 I HN -0.011 nan 8.210 nan 0.000 0.419 17 K N 0.079 120.147 120.400 -0.554 0.000 2.155 17 K HA -0.147 4.174 4.320 0.001 0.000 0.203 17 K C 2.326 178.609 176.600 -0.528 0.000 1.052 17 K CA 0.951 56.628 56.287 -1.017 0.000 0.948 17 K CB 0.044 32.091 32.500 -0.755 0.000 0.728 17 K HN 0.097 nan 8.250 nan 0.000 0.448 18 R N -0.239 120.070 120.500 -0.319 0.000 2.148 18 R HA 0.030 4.371 4.340 0.001 0.000 0.223 18 R C 1.425 177.619 176.300 -0.176 0.000 1.088 18 R CA 1.409 57.389 56.100 -0.201 0.000 0.985 18 R CB 0.197 30.412 30.300 -0.142 0.000 0.880 18 R HN 0.040 nan 8.270 nan 0.000 0.451 19 S N -1.497 114.087 115.700 -0.193 0.000 2.556 19 S HA 0.206 4.677 4.470 0.001 0.000 0.216 19 S C 0.976 175.471 174.600 -0.174 0.000 0.970 19 S CA 0.428 58.533 58.200 -0.158 0.000 0.912 19 S CB 1.397 64.522 63.200 -0.127 0.000 0.790 19 S HN 0.631 nan 8.310 nan 0.000 0.504 20 G N 0.766 109.434 108.800 -0.220 0.000 2.175 20 G HA2 0.059 4.020 3.960 0.001 0.000 0.244 20 G HA3 0.059 4.020 3.960 0.001 0.000 0.244 20 G C 0.434 175.234 174.900 -0.166 0.000 0.982 20 G CA -0.239 44.742 45.100 -0.198 0.000 0.641 20 G HN 1.233 nan 8.290 nan 0.000 0.527 21 G N -1.449 107.263 108.800 -0.146 0.000 2.350 21 G HA2 0.407 4.368 3.960 0.001 0.000 0.282 21 G HA3 0.407 4.368 3.960 0.001 0.000 0.282 21 G C -0.874 173.950 174.900 -0.127 0.000 1.314 21 G CA -0.425 44.624 45.100 -0.084 0.000 0.915 21 G HN 0.988 nan 8.290 nan 0.000 0.499 22 L N 1.707 122.838 121.223 -0.153 0.000 2.342 22 L HA 0.407 4.748 4.340 0.001 0.000 0.285 22 L C 0.453 177.300 176.870 -0.039 0.000 1.095 22 L CA -0.286 54.478 54.840 -0.127 0.000 0.843 22 L CB 0.541 42.499 42.059 -0.168 0.000 1.201 22 L HN 0.369 nan 8.230 nan 0.000 0.445 23 M N 4.649 124.261 119.600 0.020 0.000 2.367 23 M HA 0.458 4.938 4.480 0.001 0.000 0.339 23 M C -2.185 174.175 176.300 0.100 0.000 1.177 23 M CA -2.518 52.835 55.300 0.088 0.000 1.068 23 M CB 0.913 33.556 32.600 0.072 0.000 1.602 23 M HN 0.110 nan 8.290 nan 0.000 0.457 24 P HA 0.142 nan 4.420 nan 0.000 0.271 24 P C -0.322 176.809 177.300 -0.282 0.000 1.233 24 P CA -0.386 62.658 63.100 -0.093 0.000 0.789 24 P CB 0.485 32.110 31.700 -0.125 0.000 0.951 25 R N 1.036 121.064 120.500 -0.787 0.000 2.640 25 R HA 0.188 4.529 4.340 0.001 0.000 0.270 25 R C 1.323 177.408 176.300 -0.357 0.000 1.024 25 R CA 1.432 56.975 56.100 -0.928 0.000 1.085 25 R CB -0.802 28.725 30.300 -1.288 0.000 0.963 25 R HN 0.797 nan 8.270 nan 0.000 0.426 26 G N 1.880 110.556 108.800 -0.208 0.000 2.458 26 G HA2 -0.343 3.618 3.960 0.001 0.000 0.237 26 G HA3 -0.343 3.618 3.960 0.001 0.000 0.237 26 G C -0.072 174.838 174.900 0.016 0.000 1.113 26 G CA 0.580 45.630 45.100 -0.082 0.000 0.655 26 G HN 0.790 nan 8.290 nan 0.000 0.513 27 H N 1.869 120.874 119.070 -0.108 0.000 3.026 27 H HA 0.329 4.886 4.556 0.001 0.000 0.289 27 H C 1.497 176.798 175.328 -0.045 0.000 1.022 27 H CA 0.756 56.765 56.048 -0.065 0.000 1.477 27 H CB 0.196 29.925 29.762 -0.055 0.000 1.510 27 H HN 0.463 nan 8.280 nan 0.000 0.535 28 N N 3.094 121.753 118.700 -0.069 0.000 2.109 28 N HA -0.088 4.652 4.740 0.001 0.000 0.188 28 N C 0.006 175.411 175.510 -0.174 0.000 1.034 28 N CA 0.705 53.698 53.050 -0.096 0.000 0.846 28 N CB 0.428 38.870 38.487 -0.075 0.000 1.010 28 N HN 0.834 nan 8.380 nan 0.000 0.425 29 E N -1.903 118.095 120.200 -0.336 0.000 2.433 29 E HA 0.018 4.368 4.350 0.001 0.000 0.273 29 E C -0.120 176.148 176.600 -0.554 0.000 0.950 29 E CA -0.832 55.378 56.400 -0.316 0.000 0.796 29 E CB 0.523 30.107 29.700 -0.194 0.000 1.330 29 E HN 0.006 nan 8.360 nan 0.000 0.455 30 Y N 1.125 121.149 120.300 -0.460 0.000 2.070 30 Y HA -0.103 4.448 4.550 0.001 0.000 0.279 30 Y C 1.278 177.062 175.900 -0.193 0.000 1.134 30 Y CA 1.496 59.364 58.100 -0.387 0.000 1.113 30 Y CB -0.166 37.982 38.460 -0.521 0.000 0.981 30 Y HN 0.535 nan 8.280 nan 0.000 0.487 31 F N 0.810 120.664 119.950 -0.160 0.000 2.695 31 F HA 0.116 4.644 4.527 0.001 0.000 0.301 31 F C 0.304 176.033 175.800 -0.118 0.000 1.182 31 F CA -0.474 57.417 58.000 -0.182 0.000 1.412 31 F CB -1.183 37.760 39.000 -0.095 0.000 1.056 31 F HN -0.032 nan 8.300 nan 0.000 0.522 32 D N 0.777 121.164 120.400 -0.022 0.000 2.338 32 D HA 0.110 4.751 4.640 0.001 0.000 0.255 32 D C 1.200 177.579 176.300 0.132 0.000 1.237 32 D CA 0.097 54.092 54.000 -0.008 0.000 0.883 32 D CB 0.657 41.345 40.800 -0.186 0.000 1.087 32 D HN 0.192 nan 8.370 nan 0.000 0.485 33 R N 2.576 123.121 120.500 0.075 0.000 2.290 33 R HA 0.141 4.482 4.340 0.001 0.000 0.197 33 R C 1.854 178.180 176.300 0.042 0.000 0.913 33 R CA 0.283 56.418 56.100 0.058 0.000 1.040 33 R CB 0.441 30.755 30.300 0.023 0.000 0.992 33 R HN 0.440 nan 8.270 nan 0.000 0.500 34 G N 1.071 109.895 108.800 0.039 0.000 2.498 34 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 34 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 34 G C 0.389 175.305 174.900 0.028 0.000 1.119 34 G CA 0.704 45.819 45.100 0.025 0.000 0.766 34 G HN 0.132 nan 8.290 nan 0.000 0.552 35 T N 0.549 115.134 114.554 0.051 0.000 2.893 35 T HA 0.350 4.700 4.350 0.001 0.000 0.324 35 T C -0.367 174.339 174.700 0.010 0.000 1.082 35 T CA -0.371 61.752 62.100 0.038 0.000 0.983 35 T CB 1.641 70.552 68.868 0.072 0.000 1.005 35 T HN 0.050 nan 8.240 nan 0.000 0.475 36 Q N 4.340 124.134 119.800 -0.010 0.000 2.613 36 Q HA 0.206 4.547 4.340 0.001 0.000 0.228 36 Q C 0.249 176.218 176.000 -0.051 0.000 1.318 36 Q CA -0.090 55.695 55.803 -0.030 0.000 0.907 36 Q CB -0.103 28.623 28.738 -0.020 0.000 1.593 36 Q HN 0.706 nan 8.270 nan 0.000 0.559 37 M N 2.344 121.888 119.600 -0.094 0.000 2.239 37 M HA 0.098 4.579 4.480 0.001 0.000 0.348 37 M C -0.242 175.995 176.300 -0.104 0.000 1.239 37 M CA 0.079 55.304 55.300 -0.124 0.000 1.114 37 M CB 0.646 33.103 32.600 -0.238 0.000 1.641 37 M HN 0.452 nan 8.290 nan 0.000 0.453 38 N N 6.114 124.770 118.700 -0.074 0.000 2.420 38 N HA 0.191 4.932 4.740 0.001 0.000 0.262 38 N C -1.444 174.040 175.510 -0.043 0.000 1.144 38 N CA -0.051 52.974 53.050 -0.041 0.000 0.952 38 N CB 0.381 38.860 38.487 -0.014 0.000 1.081 38 N HN 0.737 nan 8.380 nan 0.000 0.480 39 I N 3.266 123.814 120.570 -0.036 0.000 2.336 39 I HA 0.262 4.432 4.170 0.001 0.000 0.292 39 I C 0.096 176.268 176.117 0.090 0.000 0.991 39 I CA -0.636 60.646 61.300 -0.030 0.000 1.227 39 I CB 1.226 39.158 38.000 -0.113 0.000 1.366 39 I HN 0.509 nan 8.210 nan 0.000 0.466 40 N N 6.001 124.834 118.700 0.222 0.000 2.905 40 N HA 0.050 4.791 4.740 0.001 0.000 0.255 40 N C 0.022 175.655 175.510 0.206 0.000 1.199 40 N CA -0.391 52.783 53.050 0.206 0.000 0.911 40 N CB 1.565 40.127 38.487 0.125 0.000 1.550 40 N HN 0.480 nan 8.380 nan 0.000 0.599 41 L N 4.688 125.951 121.223 0.068 0.000 2.013 41 L HA -0.115 4.226 4.340 0.001 0.000 0.212 41 L C 1.843 178.614 176.870 -0.165 0.000 1.073 41 L CA 2.036 56.670 54.840 -0.342 0.000 0.753 41 L CB -0.953 40.830 42.059 -0.460 0.000 0.890 41 L HN 0.722 nan 8.230 nan 0.000 0.432 42 Y N 0.305 120.419 120.300 -0.310 0.000 2.181 42 Y HA -0.250 4.301 4.550 0.001 0.000 0.288 42 Y C 2.343 178.145 175.900 -0.163 0.000 1.146 42 Y CA 2.043 59.943 58.100 -0.334 0.000 1.164 42 Y CB -0.374 37.788 38.460 -0.496 0.000 0.982 42 Y HN 0.322 nan 8.280 nan 0.000 0.515 43 D N -1.556 118.830 120.400 -0.023 0.000 2.144 43 D HA -0.178 4.463 4.640 0.001 0.000 0.199 43 D C 1.996 178.271 176.300 -0.042 0.000 0.984 43 D CA 1.741 55.714 54.000 -0.044 0.000 0.834 43 D CB -0.427 40.402 40.800 0.048 0.000 0.955 43 D HN 0.557 nan 8.370 nan 0.000 0.465 44 H N 0.658 119.686 119.070 -0.071 0.000 2.276 44 H HA 0.050 4.607 4.556 0.001 0.000 0.301 44 H C 1.827 177.107 175.328 -0.079 0.000 1.073 44 H CA 2.271 58.296 56.048 -0.038 0.000 1.311 44 H CB -0.376 29.386 29.762 0.000 0.000 1.379 44 H HN 0.002 nan 8.280 nan 0.000 0.494 45 A N 0.720 123.344 122.820 -0.327 0.000 2.084 45 A HA -0.179 4.141 4.320 0.001 0.000 0.221 45 A C 2.284 179.700 177.584 -0.279 0.000 1.161 45 A CA 1.790 53.622 52.037 -0.342 0.000 0.653 45 A CB -0.421 18.441 19.000 -0.230 0.000 0.802 45 A HN 0.555 nan 8.150 nan 0.000 0.457 46 R N -1.044 119.272 120.500 -0.306 0.000 2.308 46 R HA 0.119 4.460 4.340 0.001 0.000 0.202 46 R C 1.195 177.431 176.300 -0.107 0.000 0.898 46 R CA 0.351 56.304 56.100 -0.245 0.000 1.046 46 R CB 0.195 30.280 30.300 -0.358 0.000 1.026 46 R HN 0.450 nan 8.270 nan 0.000 0.512 47 G N 0.295 109.027 108.800 -0.114 0.000 2.599 47 G HA2 0.310 4.271 3.960 0.001 0.000 0.264 47 G HA3 0.310 4.271 3.960 0.001 0.000 0.264 47 G C -0.626 174.268 174.900 -0.009 0.000 1.200 47 G CA 0.092 45.166 45.100 -0.042 0.000 0.896 47 G HN -0.010 nan 8.290 nan 0.000 0.536 48 T N 0.494 115.068 114.554 0.032 0.000 3.172 48 T HA 0.443 4.794 4.350 0.001 0.000 0.320 48 T C -1.053 173.702 174.700 0.091 0.000 1.085 48 T CA -0.506 61.623 62.100 0.048 0.000 1.052 48 T CB 1.883 70.772 68.868 0.034 0.000 1.107 48 T HN 0.457 nan 8.240 nan 0.000 0.458 49 Q N 1.823 121.704 119.800 0.135 0.000 2.340 49 Q HA 0.585 4.926 4.340 0.001 0.000 0.268 49 Q C 0.039 176.138 176.000 0.164 0.000 1.031 49 Q CA -0.868 55.050 55.803 0.191 0.000 0.804 49 Q CB 1.488 30.424 28.738 0.330 0.000 1.286 49 Q HN 0.791 nan 8.270 nan 0.000 0.448 50 T N -1.269 113.376 114.554 0.151 0.000 2.930 50 T HA 0.412 4.763 4.350 0.001 0.000 0.306 50 T C 1.172 175.950 174.700 0.131 0.000 1.045 50 T CA 0.123 62.290 62.100 0.112 0.000 1.134 50 T CB 0.759 69.687 68.868 0.100 0.000 0.961 50 T HN 1.045 nan 8.240 nan 0.000 0.545 51 G N 1.078 109.886 108.800 0.014 0.000 2.166 51 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 51 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 51 G C -0.109 174.482 174.900 -0.515 0.000 0.986 51 G CA 0.283 45.279 45.100 -0.172 0.000 0.683 51 G HN 0.788 nan 8.290 nan 0.000 0.527 52 F N -1.314 118.503 119.950 -0.221 0.000 2.608 52 F HA 0.531 5.058 4.527 0.001 0.000 0.309 52 F C 0.286 175.959 175.800 -0.211 0.000 1.103 52 F CA -0.958 56.841 58.000 -0.335 0.000 0.954 52 F CB 1.949 40.557 39.000 -0.654 0.000 1.267 52 F HN 0.059 nan 8.300 nan 0.000 0.444 53 V N 2.467 122.402 119.914 0.036 0.000 2.686 53 V HA 0.297 4.417 4.120 0.001 0.000 0.295 53 V C 0.568 176.747 176.094 0.142 0.000 1.055 53 V CA -0.984 61.347 62.300 0.052 0.000 1.050 53 V CB 0.776 32.633 31.823 0.057 0.000 0.984 53 V HN 0.607 nan 8.190 nan 0.000 0.482 54 R N 2.997 123.574 120.500 0.128 0.000 2.912 54 R HA -0.139 4.202 4.340 0.001 0.000 0.308 54 R C 0.102 176.697 176.300 0.493 0.000 0.787 54 R CA 0.691 56.906 56.100 0.192 0.000 1.117 54 R CB -0.222 30.012 30.300 -0.109 0.000 0.893 54 R HN 0.917 nan 8.270 nan 0.000 0.401 55 Y N -0.723 119.706 120.300 0.216 0.000 2.728 55 Y HA 0.378 4.929 4.550 0.001 0.000 0.256 55 Y C -0.434 175.532 175.900 0.109 0.000 1.112 55 Y CA -1.279 56.919 58.100 0.163 0.000 1.240 55 Y CB -0.082 38.386 38.460 0.013 0.000 1.337 55 Y HN 0.267 nan 8.280 nan 0.000 0.559 56 D N 1.451 121.939 120.400 0.147 0.000 2.387 56 D HA 0.194 4.834 4.640 0.001 0.000 0.251 56 D C 0.033 176.408 176.300 0.125 0.000 1.141 56 D CA 0.723 54.687 54.000 -0.060 0.000 0.987 56 D CB 0.715 41.503 40.800 -0.020 0.000 1.116 56 D HN 0.288 nan 8.370 nan 0.000 0.491 57 D N 0.516 120.928 120.400 0.020 0.000 2.835 57 D HA -0.144 4.497 4.640 0.001 0.000 0.230 57 D C 0.737 177.068 176.300 0.051 0.000 1.130 57 D CA 1.086 55.125 54.000 0.065 0.000 0.738 57 D CB -1.289 39.599 40.800 0.148 0.000 1.090 57 D HN 0.753 nan 8.370 nan 0.000 0.433 58 G N -0.805 107.938 108.800 -0.096 0.000 2.148 58 G HA2 -0.344 3.617 3.960 0.001 0.000 0.254 58 G HA3 -0.344 3.617 3.960 0.001 0.000 0.254 58 G C -0.141 174.509 174.900 -0.416 0.000 0.981 58 G CA 0.702 45.653 45.100 -0.249 0.000 0.670 58 G HN 0.478 nan 8.290 nan 0.000 0.528 59 Y N -1.599 118.541 120.300 -0.267 0.000 2.492 59 Y HA 0.576 5.127 4.550 0.001 0.000 0.346 59 Y C -0.037 175.637 175.900 -0.377 0.000 0.997 59 Y CA -1.020 56.821 58.100 -0.430 0.000 1.025 59 Y CB 2.502 40.426 38.460 -0.892 0.000 1.263 59 Y HN 0.127 nan 8.280 nan 0.000 0.454 60 V N 2.337 122.264 119.914 0.021 0.000 2.378 60 V HA 0.341 4.461 4.120 0.001 0.000 0.288 60 V C -0.088 176.118 176.094 0.186 0.000 1.016 60 V CA -0.742 61.644 62.300 0.142 0.000 0.840 60 V CB 1.467 33.361 31.823 0.119 0.000 0.994 60 V HN 0.802 nan 8.190 nan 0.000 0.431 61 S N 3.814 119.691 115.700 0.295 0.000 2.580 61 S HA 0.663 5.134 4.470 0.001 0.000 0.274 61 S C 0.209 174.923 174.600 0.190 0.000 1.329 61 S CA -0.048 58.318 58.200 0.277 0.000 1.036 61 S CB 0.733 64.117 63.200 0.307 0.000 0.919 61 S HN 1.049 nan 8.310 nan 0.000 0.515 62 T N 0.861 115.509 114.554 0.157 0.000 2.896 62 T HA 0.695 5.045 4.350 0.001 0.000 0.297 62 T C -0.720 174.059 174.700 0.131 0.000 1.108 62 T CA -0.847 61.337 62.100 0.140 0.000 1.004 62 T CB 1.397 70.326 68.868 0.102 0.000 1.159 62 T HN 0.427 nan 8.240 nan 0.000 0.499 63 S N 0.599 116.393 115.700 0.158 0.000 2.681 63 S HA 0.531 5.002 4.470 0.001 0.000 0.299 63 S C 0.675 175.385 174.600 0.183 0.000 1.113 63 S CA -0.848 57.450 58.200 0.164 0.000 1.013 63 S CB 1.131 64.444 63.200 0.188 0.000 1.076 63 S HN 0.600 nan 8.310 nan 0.000 0.534 64 L N 1.465 122.788 121.223 0.167 0.000 2.591 64 L HA 0.242 4.582 4.340 0.001 0.000 0.228 64 L C 0.952 177.988 176.870 0.277 0.000 1.133 64 L CA 0.345 55.286 54.840 0.168 0.000 0.880 64 L CB -0.435 41.690 42.059 0.111 0.000 1.033 64 L HN 0.755 nan 8.230 nan 0.000 0.450 65 S N -2.729 113.174 115.700 0.338 0.000 2.596 65 S HA 0.356 4.827 4.470 0.001 0.000 0.270 65 S C 0.184 174.803 174.600 0.033 0.000 1.155 65 S CA -0.720 57.623 58.200 0.240 0.000 0.827 65 S CB 1.097 64.358 63.200 0.102 0.000 1.130 65 S HN -0.118 nan 8.310 nan 0.000 0.467 66 L N 1.886 122.902 121.223 -0.346 0.000 2.044 66 L HA 0.191 4.532 4.340 0.001 0.000 0.205 66 L C 2.783 179.583 176.870 -0.116 0.000 1.075 66 L CA 2.081 56.669 54.840 -0.420 0.000 0.747 66 L CB -1.006 40.712 42.059 -0.568 0.000 0.903 66 L HN 0.907 nan 8.230 nan 0.000 0.435 67 R N -1.478 118.982 120.500 -0.066 0.000 2.120 67 R HA -0.073 4.268 4.340 0.001 0.000 0.234 67 R C 1.954 178.284 176.300 0.050 0.000 1.123 67 R CA 1.591 57.700 56.100 0.016 0.000 0.975 67 R CB -1.061 29.241 30.300 0.003 0.000 0.866 67 R HN 0.283 nan 8.270 nan 0.000 0.446 68 S N 1.406 117.138 115.700 0.053 0.000 2.357 68 S HA 0.005 4.476 4.470 0.001 0.000 0.221 68 S C 2.292 176.952 174.600 0.100 0.000 1.031 68 S CA 0.866 59.110 58.200 0.073 0.000 0.982 68 S CB -0.223 63.029 63.200 0.087 0.000 0.853 68 S HN 0.543 nan 8.310 nan 0.000 0.458 69 A N 1.348 124.251 122.820 0.137 0.000 1.917 69 A HA -0.240 4.081 4.320 0.001 0.000 0.219 69 A C 1.939 179.642 177.584 0.199 0.000 1.182 69 A CA 1.928 54.075 52.037 0.185 0.000 0.633 69 A CB -1.036 18.117 19.000 0.256 0.000 0.819 69 A HN 0.728 nan 8.150 nan 0.000 0.448 70 H N -0.472 118.631 119.070 0.056 0.000 2.333 70 H HA -0.006 4.550 4.556 0.001 0.000 0.302 70 H C 1.986 177.345 175.328 0.053 0.000 1.075 70 H CA 1.143 57.232 56.048 0.068 0.000 1.348 70 H CB -0.071 29.693 29.762 0.002 0.000 1.393 70 H HN 0.409 nan 8.280 nan 0.000 0.509 71 L N 0.538 121.751 121.223 -0.016 0.000 1.990 71 L HA -0.232 4.109 4.340 0.001 0.000 0.213 71 L C 3.056 179.889 176.870 -0.061 0.000 1.072 71 L CA 1.298 56.079 54.840 -0.097 0.000 0.755 71 L CB -0.831 41.207 42.059 -0.036 0.000 0.889 71 L HN 0.364 nan 8.230 nan 0.000 0.432 72 A N 0.326 123.142 122.820 -0.007 0.000 1.940 72 A HA -0.133 4.188 4.320 0.001 0.000 0.219 72 A C 2.377 179.919 177.584 -0.069 0.000 1.176 72 A CA 1.811 53.836 52.037 -0.021 0.000 0.631 72 A CB -1.170 17.839 19.000 0.015 0.000 0.814 72 A HN 0.496 nan 8.150 nan 0.000 0.446 73 G N -1.682 107.093 108.800 -0.043 0.000 2.448 73 G HA2 -0.114 3.847 3.960 0.001 0.000 0.218 73 G HA3 -0.114 3.847 3.960 0.001 0.000 0.218 73 G C 1.468 176.221 174.900 -0.244 0.000 1.135 73 G CA 0.705 45.677 45.100 -0.214 0.000 0.784 73 G HN 0.431 nan 8.290 nan 0.000 0.543 74 Q N 0.695 120.447 119.800 -0.081 0.000 2.378 74 Q HA 0.082 4.423 4.340 0.001 0.000 0.205 74 Q C 2.653 178.608 176.000 -0.074 0.000 0.954 74 Q CA 0.687 56.453 55.803 -0.062 0.000 0.901 74 Q CB 0.141 28.795 28.738 -0.139 0.000 0.981 74 Q HN 0.460 nan 8.270 nan 0.000 0.483 75 S N 0.285 115.929 115.700 -0.092 0.000 2.355 75 S HA 0.072 4.543 4.470 0.001 0.000 0.216 75 S C 2.008 176.559 174.600 -0.082 0.000 1.037 75 S CA 0.388 58.546 58.200 -0.070 0.000 0.955 75 S CB -0.003 63.160 63.200 -0.062 0.000 0.877 75 S HN 0.228 nan 8.310 nan 0.000 0.488 76 I N 1.178 121.668 120.570 -0.132 0.000 2.353 76 I HA -0.009 4.162 4.170 0.001 0.000 0.248 76 I C 0.831 176.803 176.117 -0.242 0.000 1.119 76 I CA 1.153 62.353 61.300 -0.167 0.000 1.417 76 I CB -0.043 37.842 38.000 -0.193 0.000 1.078 76 I HN 0.139 nan 8.210 nan 0.000 0.421 77 L N -0.444 120.556 121.223 -0.372 0.000 3.017 77 L HA 0.245 4.586 4.340 0.001 0.000 0.255 77 L C 0.661 177.495 176.870 -0.060 0.000 1.247 77 L CA -0.256 54.296 54.840 -0.481 0.000 1.038 77 L CB 0.196 41.572 42.059 -1.139 0.000 1.380 77 L HN -0.033 nan 8.230 nan 0.000 0.548 78 S N 0.325 116.042 115.700 0.028 0.000 2.537 78 S HA 0.362 4.833 4.470 0.001 0.000 0.286 78 S C 1.347 176.050 174.600 0.171 0.000 1.299 78 S CA 0.983 59.247 58.200 0.106 0.000 1.067 78 S CB 0.677 63.909 63.200 0.052 0.000 0.864 78 S HN 0.731 nan 8.310 nan 0.000 0.494 79 G N 3.978 112.888 108.800 0.183 0.000 2.336 79 G HA2 -0.285 3.676 3.960 0.001 0.000 0.233 79 G HA3 -0.285 3.676 3.960 0.001 0.000 0.233 79 G C 0.083 175.081 174.900 0.164 0.000 1.053 79 G CA 0.122 45.311 45.100 0.149 0.000 0.625 79 G HN 0.735 nan 8.290 nan 0.000 0.511 80 Y N 2.778 123.116 120.300 0.063 0.000 2.849 80 Y HA 0.212 4.763 4.550 0.001 0.000 0.362 80 Y C 2.121 178.037 175.900 0.027 0.000 1.320 80 Y CA 1.070 59.201 58.100 0.052 0.000 1.678 80 Y CB 0.408 38.911 38.460 0.072 0.000 1.220 80 Y HN 0.213 nan 8.280 nan 0.000 0.518 81 S N 1.489 117.211 115.700 0.037 0.000 2.423 81 S HA -0.158 4.313 4.470 0.001 0.000 0.238 81 S C 0.518 174.943 174.600 -0.292 0.000 1.028 81 S CA 1.752 59.860 58.200 -0.154 0.000 1.000 81 S CB -0.159 62.977 63.200 -0.107 0.000 0.797 81 S HN 0.707 nan 8.310 nan 0.000 0.487 82 T N 0.394 114.906 114.554 -0.071 0.000 3.041 82 T HA 0.559 4.910 4.350 0.001 0.000 0.321 82 T C -1.183 173.545 174.700 0.048 0.000 1.184 82 T CA -0.798 61.206 62.100 -0.161 0.000 1.050 82 T CB 1.746 70.504 68.868 -0.183 0.000 1.159 82 T HN 0.322 nan 8.240 nan 0.000 0.469 83 Y N 0.227 120.386 120.300 -0.236 0.000 2.656 83 Y HA 0.813 5.364 4.550 0.001 0.000 0.334 83 Y C -2.435 173.266 175.900 -0.333 0.000 1.179 83 Y CA -1.733 56.280 58.100 -0.145 0.000 1.050 83 Y CB 0.869 39.239 38.460 -0.150 0.000 1.308 83 Y HN 0.572 nan 8.280 nan 0.000 0.456 84 Y N 1.354 121.695 120.300 0.069 0.000 2.562 84 Y HA 0.715 5.266 4.550 0.001 0.000 0.343 84 Y C -0.552 175.318 175.900 -0.050 0.000 1.025 84 Y CA -1.720 56.284 58.100 -0.159 0.000 1.082 84 Y CB 2.115 40.258 38.460 -0.528 0.000 1.264 84 Y HN 0.602 nan 8.280 nan 0.000 0.478 85 I N 2.712 123.340 120.570 0.095 0.000 2.382 85 I HA 0.231 4.402 4.170 0.001 0.000 0.285 85 I C -1.311 174.926 176.117 0.199 0.000 1.007 85 I CA -0.732 60.712 61.300 0.240 0.000 1.142 85 I CB 0.661 38.838 38.000 0.294 0.000 1.289 85 I HN 0.497 nan 8.210 nan 0.000 0.453 86 Y N 5.599 126.128 120.300 0.381 0.000 2.336 86 Y HA 0.280 4.831 4.550 0.001 0.000 0.335 86 Y C 0.297 176.356 175.900 0.265 0.000 1.046 86 Y CA -0.487 57.805 58.100 0.320 0.000 1.198 86 Y CB 1.079 39.676 38.460 0.228 0.000 1.182 86 Y HN 0.181 nan 8.280 nan 0.000 0.502 87 V N 6.454 126.560 119.914 0.320 0.000 2.364 87 V HA 0.314 4.435 4.120 0.001 0.000 0.272 87 V C -0.096 176.027 176.094 0.048 0.000 1.036 87 V CA -0.572 61.812 62.300 0.140 0.000 0.880 87 V CB 0.316 32.274 31.823 0.224 0.000 0.991 87 V HN 0.513 nan 8.190 nan 0.000 0.460 88 I N 3.712 124.225 120.570 -0.094 0.000 2.603 88 I HA 0.747 4.917 4.170 0.001 0.000 0.300 88 I C 0.523 176.551 176.117 -0.147 0.000 1.017 88 I CA -0.286 60.963 61.300 -0.085 0.000 1.098 88 I CB 1.906 39.870 38.000 -0.061 0.000 1.279 88 I HN 0.650 nan 8.210 nan 0.000 0.437 89 A N 2.517 125.278 122.820 -0.099 0.000 2.286 89 A HA 0.676 4.997 4.320 0.001 0.000 0.286 89 A C 0.140 177.692 177.584 -0.054 0.000 1.097 89 A CA -0.402 51.598 52.037 -0.062 0.000 0.821 89 A CB 0.235 19.305 19.000 0.117 0.000 1.076 89 A HN 0.750 nan 8.150 nan 0.000 0.490 90 T N -0.855 113.681 114.554 -0.031 0.000 2.869 90 T HA 0.643 4.994 4.350 0.001 0.000 0.295 90 T C -0.089 174.623 174.700 0.021 0.000 0.987 90 T CA 0.184 62.269 62.100 -0.026 0.000 1.109 90 T CB 1.070 69.914 68.868 -0.040 0.000 0.932 90 T HN 1.835 nan 8.240 nan 0.000 0.518 91 A N 3.529 126.352 122.820 0.005 0.000 2.609 91 A HA 0.748 5.069 4.320 0.001 0.000 0.291 91 A C -2.557 174.992 177.584 -0.058 0.000 1.096 91 A CA -1.780 50.272 52.037 0.025 0.000 0.684 91 A CB 0.959 20.066 19.000 0.179 0.000 1.282 91 A HN 0.488 nan 8.150 nan 0.000 0.412 92 P HA -0.100 nan 4.420 nan 0.000 0.226 92 P C 0.718 177.880 177.300 -0.230 0.000 1.146 92 P CA 1.332 64.342 63.100 -0.150 0.000 0.773 92 P CB -0.011 31.637 31.700 -0.087 0.000 0.772 93 N N -1.634 117.000 118.700 -0.109 0.000 2.449 93 N HA -0.016 4.725 4.740 0.001 0.000 0.191 93 N C 0.202 175.629 175.510 -0.138 0.000 1.161 93 N CA 0.526 53.529 53.050 -0.078 0.000 0.863 93 N CB -0.449 38.081 38.487 0.072 0.000 0.980 93 N HN 0.077 nan 8.380 nan 0.000 0.458 94 M N 0.522 119.969 119.600 -0.254 0.000 2.423 94 M HA 0.402 4.883 4.480 0.001 0.000 0.335 94 M C -1.110 174.932 176.300 -0.430 0.000 1.177 94 M CA -0.663 54.535 55.300 -0.170 0.000 1.038 94 M CB 0.749 33.297 32.600 -0.088 0.000 1.641 94 M HN -0.164 nan 8.290 nan 0.000 0.455 95 F N 1.310 121.308 119.950 0.079 0.000 2.539 95 F HA 0.308 4.836 4.527 0.001 0.000 0.318 95 F C 0.559 176.374 175.800 0.024 0.000 1.135 95 F CA -1.021 57.005 58.000 0.043 0.000 0.915 95 F CB 1.221 40.251 39.000 0.050 0.000 1.176 95 F HN 0.523 nan 8.300 nan 0.000 0.440 96 N N 4.475 123.288 118.700 0.190 0.000 2.416 96 N HA -0.002 4.739 4.740 0.001 0.000 0.265 96 N C 1.127 176.715 175.510 0.130 0.000 1.195 96 N CA 0.306 53.431 53.050 0.125 0.000 0.943 96 N CB 0.802 39.342 38.487 0.089 0.000 1.115 96 N HN 0.805 nan 8.380 nan 0.000 0.481 97 K N 4.150 124.610 120.400 0.099 0.000 2.000 97 K HA -0.257 4.064 4.320 0.001 0.000 0.218 97 K C 0.951 177.599 176.600 0.079 0.000 1.053 97 K CA 1.903 58.227 56.287 0.062 0.000 0.946 97 K CB 0.044 32.564 32.500 0.033 0.000 0.723 97 K HN 0.491 nan 8.250 nan 0.000 0.446 98 N N 1.183 119.927 118.700 0.073 0.000 2.094 98 N HA -0.160 4.581 4.740 0.001 0.000 0.191 98 N C 1.339 176.928 175.510 0.132 0.000 1.023 98 N CA 1.715 54.815 53.050 0.084 0.000 0.857 98 N CB -0.319 38.205 38.487 0.062 0.000 1.013 98 N HN 0.303 nan 8.380 nan 0.000 0.426 99 D N -0.520 119.960 120.400 0.133 0.000 2.123 99 D HA -0.027 4.614 4.640 0.001 0.000 0.200 99 D C 1.922 178.383 176.300 0.268 0.000 0.976 99 D CA 0.620 54.718 54.000 0.163 0.000 0.831 99 D CB -0.149 40.720 40.800 0.115 0.000 0.974 99 D HN 0.061 nan 8.370 nan 0.000 0.469 100 V N 1.001 121.064 119.914 0.249 0.000 2.453 100 V HA -0.107 4.014 4.120 0.001 0.000 0.247 100 V C 2.375 178.808 176.094 0.565 0.000 1.048 100 V CA 0.943 63.455 62.300 0.354 0.000 1.049 100 V CB -0.186 31.714 31.823 0.128 0.000 0.672 100 V HN 0.176 nan 8.190 nan 0.000 0.457 101 L N -0.493 120.960 121.223 0.383 0.000 2.529 101 L HA 0.347 4.688 4.340 0.001 0.000 0.223 101 L C 1.756 178.984 176.870 0.598 0.000 1.113 101 L CA 0.608 55.701 54.840 0.421 0.000 0.861 101 L CB -0.848 41.293 42.059 0.137 0.000 1.012 101 L HN 0.513 nan 8.230 nan 0.000 0.461 102 G N 1.461 110.556 108.800 0.492 0.000 2.652 102 G HA2 -0.417 3.544 3.960 0.001 0.000 0.318 102 G HA3 -0.417 3.544 3.960 0.001 0.000 0.318 102 G C 0.843 175.830 174.900 0.144 0.000 1.295 102 G CA 1.010 46.322 45.100 0.353 0.000 0.999 102 G HN 0.276 nan 8.290 nan 0.000 0.548 103 V N -2.588 117.310 119.914 -0.026 0.000 3.444 103 V HA 0.267 4.388 4.120 0.001 0.000 0.271 103 V C 1.615 177.413 176.094 -0.493 0.000 1.188 103 V CA 2.108 64.234 62.300 -0.290 0.000 1.168 103 V CB -0.854 30.735 31.823 -0.389 0.000 0.810 103 V HN 0.687 nan 8.190 nan 0.000 0.500 104 Y N -0.006 120.351 120.300 0.096 0.000 2.584 104 Y HA 0.470 5.021 4.550 0.001 0.000 0.254 104 Y C 1.598 177.592 175.900 0.157 0.000 1.177 104 Y CA -0.555 57.606 58.100 0.103 0.000 1.216 104 Y CB 0.015 38.471 38.460 -0.007 0.000 1.172 104 Y HN 0.245 nan 8.280 nan 0.000 0.529 105 S N 2.312 118.103 115.700 0.152 0.000 2.443 105 S HA 0.086 4.557 4.470 0.001 0.000 0.284 105 S C -1.462 173.119 174.600 -0.032 0.000 1.206 105 S CA -1.181 57.057 58.200 0.063 0.000 1.074 105 S CB 0.630 63.854 63.200 0.039 0.000 0.963 105 S HN 0.099 nan 8.310 nan 0.000 0.501 106 P HA -0.147 nan 4.420 nan 0.000 0.216 106 P C -0.099 176.915 177.300 -0.476 0.000 1.167 106 P CA 1.457 64.356 63.100 -0.334 0.000 0.914 106 P CB 0.060 31.481 31.700 -0.465 0.000 0.793 107 H N -2.206 116.734 119.070 -0.218 0.000 2.486 107 H HA 0.183 4.740 4.556 0.001 0.000 0.239 107 H C -1.550 173.424 175.328 -0.590 0.000 1.480 107 H CA -1.822 53.928 56.048 -0.498 0.000 1.324 107 H CB 0.477 29.941 29.762 -0.496 0.000 1.486 107 H HN 0.241 nan 8.280 nan 0.000 0.544 108 P HA -0.210 nan 4.420 nan 0.000 0.216 108 P C 1.281 178.506 177.300 -0.125 0.000 1.150 108 P CA 1.346 64.366 63.100 -0.133 0.000 0.837 108 P CB -0.048 31.658 31.700 0.010 0.000 0.786 109 Y N -0.042 120.300 120.300 0.070 0.000 2.497 109 Y HA 0.044 4.595 4.550 0.001 0.000 0.292 109 Y C 2.356 178.288 175.900 0.053 0.000 1.137 109 Y CA 0.573 58.706 58.100 0.055 0.000 1.285 109 Y CB -1.534 36.955 38.460 0.048 0.000 0.991 109 Y HN -0.021 nan 8.280 nan 0.000 0.556 110 E N 0.747 120.760 120.200 -0.311 0.000 2.046 110 E HA -0.109 4.242 4.350 0.001 0.000 0.190 110 E C 0.142 176.725 176.600 -0.029 0.000 0.982 110 E CA 0.858 57.179 56.400 -0.133 0.000 0.800 110 E CB 0.031 29.598 29.700 -0.222 0.000 0.756 110 E HN 0.394 nan 8.360 nan 0.000 0.449 111 Q N 0.578 120.358 119.800 -0.034 0.000 2.422 111 Q HA -0.181 4.160 4.340 0.001 0.000 0.313 111 Q C -1.206 174.816 176.000 0.037 0.000 1.308 111 Q CA 1.016 56.829 55.803 0.018 0.000 0.841 111 Q CB -1.172 27.592 28.738 0.043 0.000 0.948 111 Q HN 0.444 nan 8.270 nan 0.000 0.307 112 E N 0.397 120.623 120.200 0.043 0.000 2.317 112 E HA 0.617 4.967 4.350 0.001 0.000 0.270 112 E C -0.820 175.831 176.600 0.085 0.000 0.885 112 E CA -0.900 55.543 56.400 0.070 0.000 0.760 112 E CB 2.313 32.057 29.700 0.073 0.000 1.227 112 E HN 0.168 nan 8.360 nan 0.000 0.434 113 V N 2.372 122.344 119.914 0.097 0.000 2.275 113 V HA 0.200 4.321 4.120 0.001 0.000 0.272 113 V C -0.331 175.841 176.094 0.129 0.000 1.028 113 V CA -0.447 61.913 62.300 0.099 0.000 0.810 113 V CB 1.055 32.916 31.823 0.064 0.000 1.043 113 V HN 0.622 nan 8.190 nan 0.000 0.453 114 S N 3.486 119.284 115.700 0.163 0.000 2.576 114 S HA 0.650 5.121 4.470 0.001 0.000 0.276 114 S C 0.391 175.163 174.600 0.287 0.000 1.339 114 S CA -0.192 58.129 58.200 0.202 0.000 1.039 114 S CB 1.229 64.479 63.200 0.084 0.000 0.902 114 S HN 0.947 nan 8.310 nan 0.000 0.516 115 A N 2.810 125.803 122.820 0.288 0.000 2.303 115 A HA 0.580 4.901 4.320 0.001 0.000 0.320 115 A C -0.619 177.081 177.584 0.194 0.000 1.192 115 A CA -0.685 51.492 52.037 0.234 0.000 0.821 115 A CB 0.465 19.523 19.000 0.097 0.000 1.188 115 A HN 0.638 nan 8.150 nan 0.000 0.492 116 L N 3.278 124.591 121.223 0.151 0.000 2.500 116 L HA 0.481 4.821 4.340 0.001 0.000 0.272 116 L C 1.296 178.100 176.870 -0.110 0.000 1.149 116 L CA 1.770 56.494 54.840 -0.193 0.000 0.897 116 L CB -0.260 41.855 42.059 0.094 0.000 1.178 116 L HN 1.561 nan 8.230 nan 0.000 0.473 117 G N 2.748 111.405 108.800 -0.238 0.000 2.234 117 G HA2 0.009 3.970 3.960 0.001 0.000 0.260 117 G HA3 0.009 3.970 3.960 0.001 0.000 0.260 117 G C 0.929 175.931 174.900 0.170 0.000 0.987 117 G CA 0.249 45.322 45.100 -0.045 0.000 0.625 117 G HN 1.985 nan 8.290 nan 0.000 0.532 118 G N -1.225 107.632 108.800 0.095 0.000 2.373 118 G HA2 0.333 4.293 3.960 0.001 0.000 0.634 118 G HA3 0.333 4.293 3.960 0.001 0.000 0.634 118 G C -0.768 174.091 174.900 -0.068 0.000 1.267 118 G CA -0.299 44.841 45.100 0.067 0.000 1.008 118 G HN 1.228 nan 8.290 nan 0.000 0.497 119 I N 2.357 122.797 120.570 -0.217 0.000 2.439 119 I HA 0.358 4.529 4.170 0.001 0.000 0.283 119 I C -2.011 173.816 176.117 -0.484 0.000 1.023 119 I CA -2.029 59.099 61.300 -0.286 0.000 1.100 119 I CB 2.402 40.311 38.000 -0.153 0.000 1.238 119 I HN 0.344 nan 8.210 nan 0.000 0.445 120 P HA -0.118 nan 4.420 nan 0.000 0.267 120 P C 0.240 177.419 177.300 -0.203 0.000 1.200 120 P CA 0.112 62.850 63.100 -0.604 0.000 0.772 120 P CB 1.030 32.509 31.700 -0.368 0.000 0.855 121 Y N 2.842 123.006 120.300 -0.227 0.000 2.207 121 Y HA -0.233 4.318 4.550 0.001 0.000 0.287 121 Y C 2.525 178.422 175.900 -0.005 0.000 1.156 121 Y CA 2.556 60.600 58.100 -0.093 0.000 1.182 121 Y CB -0.766 37.660 38.460 -0.058 0.000 0.979 121 Y HN 0.395 nan 8.280 nan 0.000 0.521 122 S N -0.947 114.802 115.700 0.081 0.000 2.507 122 S HA -0.202 4.268 4.470 0.001 0.000 0.235 122 S C 1.753 176.311 174.600 -0.071 0.000 0.988 122 S CA 1.115 59.365 58.200 0.083 0.000 0.944 122 S CB -0.352 62.973 63.200 0.208 0.000 0.762 122 S HN 0.692 nan 8.310 nan 0.000 0.526 123 Q N 0.194 119.822 119.800 -0.287 0.000 2.356 123 Q HA 0.330 4.671 4.340 0.001 0.000 0.205 123 Q C -0.148 175.714 176.000 -0.230 0.000 0.901 123 Q CA -0.092 55.285 55.803 -0.709 0.000 0.938 123 Q CB 0.174 28.524 28.738 -0.645 0.000 1.081 123 Q HN 0.582 nan 8.270 nan 0.000 0.517 124 I N 1.674 122.182 120.570 -0.104 0.000 2.371 124 I HA -0.037 4.134 4.170 0.001 0.000 0.290 124 I C 0.450 176.564 176.117 -0.005 0.000 1.028 124 I CA -0.320 60.961 61.300 -0.031 0.000 1.345 124 I CB 0.673 38.652 38.000 -0.035 0.000 1.407 124 I HN 0.208 nan 8.210 nan 0.000 0.501 125 Y N 6.859 126.981 120.300 -0.297 0.000 2.130 125 Y HA 0.143 4.694 4.550 0.002 0.000 0.287 125 Y C 1.195 176.786 175.900 -0.516 0.000 1.124 125 Y CA 1.104 58.807 58.100 -0.660 0.000 1.118 125 Y CB 0.018 38.086 38.460 -0.653 0.000 0.994 125 Y HN 0.578 nan 8.280 nan 0.000 0.497 126 G N -2.722 105.800 108.800 -0.463 0.000 2.510 126 G HA2 0.408 4.369 3.960 0.001 0.000 0.277 126 G HA3 0.408 4.369 3.960 0.001 0.000 0.277 126 G C -2.202 172.500 174.900 -0.329 0.000 1.223 126 G CA -0.274 44.324 45.100 -0.837 0.000 0.887 126 G HN 0.370 nan 8.290 nan 0.000 0.485 127 W N -1.658 119.488 121.300 -0.257 0.000 3.645 127 W HA 0.712 5.373 4.660 0.001 0.000 0.285 127 W C -2.288 174.120 176.519 -0.184 0.000 1.266 127 W CA -1.902 55.295 57.345 -0.246 0.000 1.212 127 W CB 0.157 29.424 29.460 -0.321 0.000 1.306 127 W HN 0.545 nan 8.180 nan 0.000 0.552 128 Y N 2.367 122.776 120.300 0.182 0.000 2.323 128 Y HA 0.547 5.098 4.550 0.001 0.000 0.331 128 Y C 1.012 176.919 175.900 0.012 0.000 1.092 128 Y CA -0.967 57.186 58.100 0.087 0.000 1.150 128 Y CB 1.312 39.740 38.460 -0.054 0.000 1.200 128 Y HN 0.500 nan 8.280 nan 0.000 0.472 129 R N 1.599 122.167 120.500 0.114 0.000 2.459 129 R HA 0.640 4.981 4.340 0.001 0.000 0.281 129 R C -1.646 174.424 176.300 -0.385 0.000 1.050 129 R CA -0.430 55.469 56.100 -0.334 0.000 1.055 129 R CB 0.664 30.812 30.300 -0.254 0.000 1.045 129 R HN 0.570 nan 8.270 nan 0.000 0.495 130 V N 4.227 123.755 119.914 -0.644 0.000 2.380 130 V HA 0.270 4.390 4.120 0.001 0.000 0.286 130 V C -1.046 174.672 176.094 -0.626 0.000 1.015 130 V CA -0.944 60.950 62.300 -0.676 0.000 0.834 130 V CB 1.463 32.628 31.823 -1.098 0.000 1.009 130 V HN 0.842 nan 8.190 nan 0.000 0.428 131 N N 4.283 122.716 118.700 -0.445 0.000 2.400 131 N HA 0.680 5.421 4.740 0.001 0.000 0.288 131 N C -0.348 174.965 175.510 -0.329 0.000 1.024 131 N CA -0.754 51.977 53.050 -0.531 0.000 0.894 131 N CB 0.759 38.983 38.487 -0.439 0.000 1.173 131 N HN 0.543 nan 8.380 nan 0.000 0.487 132 F N 1.116 121.035 119.950 -0.051 0.000 3.100 132 F HA -0.208 4.319 4.527 0.001 0.000 0.283 132 F C 1.499 177.312 175.800 0.022 0.000 0.900 132 F CA 0.927 58.925 58.000 -0.003 0.000 1.010 132 F CB -2.134 36.858 39.000 -0.013 0.000 1.029 132 F HN 0.848 nan 8.300 nan 0.000 0.637 133 G N -1.437 107.422 108.800 0.099 0.000 2.148 133 G HA2 -0.115 3.846 3.960 0.001 0.000 0.254 133 G HA3 -0.115 3.846 3.960 0.001 0.000 0.254 133 G C -0.169 174.825 174.900 0.157 0.000 0.981 133 G CA 0.006 45.215 45.100 0.182 0.000 0.670 133 G HN 0.885 nan 8.290 nan 0.000 0.528 134 V N 1.663 121.583 119.914 0.009 0.000 2.444 134 V HA 0.477 4.598 4.120 0.001 0.000 0.294 134 V C 0.779 176.752 176.094 -0.202 0.000 1.022 134 V CA -0.995 61.280 62.300 -0.043 0.000 0.850 134 V CB 1.767 33.603 31.823 0.022 0.000 0.992 134 V HN 0.309 nan 8.190 nan 0.000 0.426 135 I N 3.857 124.236 120.570 -0.319 0.000 2.578 135 I HA 0.071 4.242 4.170 0.001 0.000 0.286 135 I C 0.498 176.476 176.117 -0.233 0.000 1.126 135 I CA 0.144 61.218 61.300 -0.377 0.000 1.380 135 I CB 0.181 37.864 38.000 -0.528 0.000 1.408 135 I HN 0.608 nan 8.210 nan 0.000 0.532 136 D N 7.285 127.586 120.400 -0.165 0.000 2.342 136 D HA -0.055 4.585 4.640 0.001 0.000 0.260 136 D C 1.232 177.513 176.300 -0.031 0.000 1.278 136 D CA -0.207 53.753 54.000 -0.066 0.000 0.910 136 D CB 0.773 41.566 40.800 -0.011 0.000 1.079 136 D HN 0.655 nan 8.370 nan 0.000 0.496 137 E N 2.993 123.158 120.200 -0.059 0.000 2.533 137 E HA -0.105 4.245 4.350 0.001 0.000 0.201 137 E C -0.014 176.630 176.600 0.072 0.000 1.097 137 E CA 0.319 56.694 56.400 -0.041 0.000 0.887 137 E CB 0.054 29.706 29.700 -0.080 0.000 0.855 137 E HN 0.204 nan 8.360 nan 0.000 0.540 138 R N 1.674 122.197 120.500 0.038 0.000 2.239 138 R HA 0.235 4.576 4.340 0.001 0.000 0.332 138 R C -0.483 175.657 176.300 -0.267 0.000 0.988 138 R CA -0.967 55.076 56.100 -0.096 0.000 0.859 138 R CB 1.061 31.265 30.300 -0.160 0.000 1.148 138 R HN 0.175 nan 8.270 nan 0.000 0.482 139 L N 3.867 124.923 121.223 -0.278 0.000 2.534 139 L HA 0.052 4.393 4.340 0.001 0.000 0.271 139 L C -0.505 175.954 176.870 -0.684 0.000 1.178 139 L CA 0.184 54.679 54.840 -0.576 0.000 0.907 139 L CB -0.073 41.589 42.059 -0.662 0.000 1.164 139 L HN 0.439 nan 8.230 nan 0.000 0.482 140 H N 4.752 123.495 119.070 -0.545 0.000 2.668 140 H HA 0.435 4.992 4.556 0.001 0.000 0.303 140 H C -0.175 174.519 175.328 -1.057 0.000 1.074 140 H CA -0.256 55.420 56.048 -0.619 0.000 1.406 140 H CB 0.474 30.005 29.762 -0.385 0.000 1.442 140 H HN 0.564 nan 8.280 nan 0.000 0.482 141 R N 2.110 122.175 120.500 -0.725 0.000 2.490 141 R HA 0.125 4.465 4.340 0.001 0.000 0.278 141 R C 0.021 175.880 176.300 -0.734 0.000 1.069 141 R CA -0.679 54.938 56.100 -0.806 0.000 1.080 141 R CB 0.593 30.545 30.300 -0.581 0.000 1.030 141 R HN 0.540 nan 8.270 nan 0.000 0.491 142 N N 2.335 120.616 118.700 -0.698 0.000 2.439 142 N HA 0.016 4.757 4.740 0.001 0.000 0.249 142 N C 0.847 176.273 175.510 -0.140 0.000 1.003 142 N CA -0.462 52.349 53.050 -0.398 0.000 0.942 142 N CB 0.845 39.114 38.487 -0.364 0.000 1.115 142 N HN 0.473 nan 8.380 nan 0.000 0.505 143 R N 2.810 123.283 120.500 -0.044 0.000 2.237 143 R HA -0.034 4.307 4.340 0.001 0.000 0.219 143 R C 0.090 176.440 176.300 0.084 0.000 1.080 143 R CA 1.142 57.259 56.100 0.028 0.000 0.995 143 R CB -0.251 30.075 30.300 0.043 0.000 0.875 143 R HN 0.597 nan 8.270 nan 0.000 0.462 144 E N 0.341 120.599 120.200 0.097 0.000 2.474 144 E HA 0.007 4.357 4.350 0.001 0.000 0.195 144 E C -0.724 175.956 176.600 0.133 0.000 1.039 144 E CA -0.477 55.998 56.400 0.125 0.000 0.881 144 E CB 0.041 29.856 29.700 0.190 0.000 0.970 144 E HN 0.235 nan 8.360 nan 0.000 0.486 145 Y N 2.291 122.589 120.300 -0.004 0.000 2.544 145 Y HA -0.019 4.532 4.550 0.001 0.000 0.330 145 Y C -0.106 175.879 175.900 0.142 0.000 1.136 145 Y CA -0.299 57.824 58.100 0.038 0.000 1.417 145 Y CB 0.390 38.871 38.460 0.035 0.000 1.229 145 Y HN -0.187 nan 8.280 nan 0.000 0.532 146 R N 6.071 126.436 120.500 -0.225 0.000 2.593 146 R HA 0.012 4.353 4.340 0.001 0.000 0.282 146 R C 0.621 176.674 176.300 -0.412 0.000 1.300 146 R CA -0.263 55.756 56.100 -0.135 0.000 1.221 146 R CB 0.236 30.589 30.300 0.088 0.000 1.157 146 R HN 0.843 nan 8.270 nan 0.000 0.555 147 D N 2.425 122.574 120.400 -0.419 0.000 2.097 147 D HA -0.193 4.447 4.640 0.001 0.000 0.195 147 D C 1.697 177.947 176.300 -0.085 0.000 0.989 147 D CA 1.323 55.177 54.000 -0.242 0.000 0.827 147 D CB 0.331 41.218 40.800 0.145 0.000 0.966 147 D HN 0.395 nan 8.370 nan 0.000 0.456 148 R N -0.840 119.636 120.500 -0.040 0.000 2.115 148 R HA -0.188 4.153 4.340 0.001 0.000 0.230 148 R C 2.282 178.556 176.300 -0.043 0.000 1.111 148 R CA 0.890 56.978 56.100 -0.020 0.000 0.976 148 R CB -0.330 29.970 30.300 0.001 0.000 0.870 148 R HN 0.244 nan 8.270 nan 0.000 0.445 149 Y N -0.146 120.020 120.300 -0.223 0.000 2.243 149 Y HA -0.142 4.409 4.550 0.001 0.000 0.293 149 Y C 1.095 176.737 175.900 -0.430 0.000 1.124 149 Y CA 1.412 59.299 58.100 -0.356 0.000 1.159 149 Y CB -0.189 37.975 38.460 -0.493 0.000 1.008 149 Y HN 0.028 nan 8.280 nan 0.000 0.527 150 Y N -0.235 119.931 120.300 -0.222 0.000 2.546 150 Y HA 0.091 4.641 4.550 0.001 0.000 0.287 150 Y C 2.473 178.279 175.900 -0.156 0.000 1.158 150 Y CA 0.605 58.561 58.100 -0.240 0.000 1.307 150 Y CB -0.351 38.016 38.460 -0.155 0.000 1.036 150 Y HN 0.038 nan 8.280 nan 0.000 0.532 151 R N 1.350 121.828 120.500 -0.036 0.000 2.092 151 R HA -0.149 4.192 4.340 0.001 0.000 0.231 151 R C 2.004 178.269 176.300 -0.058 0.000 1.119 151 R CA 1.773 57.864 56.100 -0.015 0.000 0.970 151 R CB -0.192 30.103 30.300 -0.010 0.000 0.864 151 R HN 0.498 nan 8.270 nan 0.000 0.440 152 N N 0.498 119.128 118.700 -0.117 0.000 2.368 152 N HA -0.058 4.682 4.740 0.001 0.000 0.176 152 N C 0.572 176.001 175.510 -0.135 0.000 1.021 152 N CA 0.201 53.180 53.050 -0.119 0.000 0.888 152 N CB -0.124 38.286 38.487 -0.128 0.000 0.995 152 N HN 0.134 nan 8.380 nan 0.000 0.437 153 L N 0.963 122.071 121.223 -0.193 0.000 2.473 153 L HA 0.166 4.507 4.340 0.001 0.000 0.268 153 L C 0.471 177.285 176.870 -0.093 0.000 1.215 153 L CA -0.040 54.697 54.840 -0.171 0.000 0.823 153 L CB 0.089 42.003 42.059 -0.242 0.000 1.099 153 L HN 0.197 nan 8.230 nan 0.000 0.483 154 N N 0.135 118.784 118.700 -0.085 0.000 2.629 154 N HA 0.507 5.248 4.740 0.001 0.000 0.279 154 N C -0.649 174.813 175.510 -0.080 0.000 1.344 154 N CA -0.695 52.315 53.050 -0.067 0.000 0.789 154 N CB 1.826 40.278 38.487 -0.058 0.000 1.508 154 N HN 0.359 nan 8.380 nan 0.000 0.516 155 I N 1.189 121.712 120.570 -0.078 0.000 2.993 155 I HA 0.022 4.193 4.170 0.001 0.000 0.286 155 I C 0.959 176.983 176.117 -0.155 0.000 1.215 155 I CA -0.159 61.073 61.300 -0.113 0.000 1.393 155 I CB 0.480 38.434 38.000 -0.077 0.000 1.371 155 I HN 0.486 nan 8.210 nan 0.000 0.602 156 A N 7.807 130.455 122.820 -0.287 0.000 2.454 156 A HA 0.338 4.659 4.320 0.001 0.000 0.260 156 A C -2.115 175.379 177.584 -0.150 0.000 1.106 156 A CA -1.175 50.675 52.037 -0.312 0.000 0.780 156 A CB -0.612 17.940 19.000 -0.747 0.000 1.044 156 A HN 0.431 nan 8.150 nan 0.000 0.498 157 P HA 0.134 nan 4.420 nan 0.000 0.268 157 P C 0.898 178.169 177.300 -0.048 0.000 1.205 157 P CA 0.471 63.545 63.100 -0.044 0.000 0.771 157 P CB 1.048 32.724 31.700 -0.039 0.000 0.858 158 A N 3.697 126.457 122.820 -0.099 0.000 1.958 158 A HA -0.257 4.064 4.320 0.001 0.000 0.221 158 A C 1.779 178.904 177.584 -0.765 0.000 1.178 158 A CA 1.978 53.826 52.037 -0.315 0.000 0.642 158 A CB -1.285 17.559 19.000 -0.259 0.000 0.816 158 A HN 0.617 nan 8.150 nan 0.000 0.453 159 E N 0.014 119.909 120.200 -0.509 0.000 2.510 159 E HA -0.105 4.246 4.350 0.001 0.000 0.202 159 E C 0.566 176.988 176.600 -0.298 0.000 1.072 159 E CA 1.056 57.179 56.400 -0.461 0.000 0.883 159 E CB -0.057 29.590 29.700 -0.089 0.000 0.818 159 E HN 0.594 nan 8.360 nan 0.000 0.548 160 D N -1.536 118.768 120.400 -0.159 0.000 2.417 160 D HA 0.088 4.729 4.640 0.001 0.000 0.207 160 D C 1.619 177.961 176.300 0.069 0.000 1.075 160 D CA 0.524 54.547 54.000 0.039 0.000 0.851 160 D CB 0.500 41.391 40.800 0.153 0.000 0.976 160 D HN 0.257 nan 8.370 nan 0.000 0.505 161 G N -0.453 108.291 108.800 -0.093 0.000 2.762 161 G HA2 -0.117 3.843 3.960 0.001 0.000 0.209 161 G HA3 -0.117 3.843 3.960 0.001 0.000 0.209 161 G C 1.007 175.827 174.900 -0.133 0.000 1.134 161 G CA -0.084 44.817 45.100 -0.332 0.000 0.781 161 G HN 0.086 nan 8.290 nan 0.000 0.528 162 Y N 2.423 122.688 120.300 -0.059 0.000 2.139 162 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 162 Y C 2.909 178.997 175.900 0.314 0.000 1.179 162 Y CA 1.468 59.623 58.100 0.091 0.000 1.161 162 Y CB -0.535 37.817 38.460 -0.180 0.000 0.970 162 Y HN 0.326 nan 8.280 nan 0.000 0.511 163 R N 0.262 120.993 120.500 0.386 0.000 2.189 163 R HA -0.063 4.278 4.340 0.001 0.000 0.223 163 R C 1.425 177.928 176.300 0.340 0.000 1.092 163 R CA 1.530 57.882 56.100 0.420 0.000 0.989 163 R CB -0.842 29.629 30.300 0.284 0.000 0.876 163 R HN 0.348 nan 8.270 nan 0.000 0.457 164 L N 0.781 122.105 121.223 0.168 0.000 2.607 164 L HA 0.291 4.631 4.340 0.001 0.000 0.228 164 L C 2.291 179.160 176.870 -0.001 0.000 1.123 164 L CA 0.111 54.984 54.840 0.054 0.000 0.890 164 L CB 0.051 42.036 42.059 -0.124 0.000 1.103 164 L HN 0.205 nan 8.230 nan 0.000 0.468 165 A N 0.638 123.478 122.820 0.033 0.000 2.139 165 A HA -0.119 4.202 4.320 0.001 0.000 0.221 165 A C 2.087 179.372 177.584 -0.498 0.000 1.159 165 A CA 1.301 53.163 52.037 -0.292 0.000 0.662 165 A CB -0.821 17.985 19.000 -0.324 0.000 0.796 165 A HN 0.573 nan 8.150 nan 0.000 0.463 166 G N -2.345 106.408 108.800 -0.079 0.000 2.180 166 G HA2 -0.324 3.636 3.960 0.001 0.000 0.263 166 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 166 G C 0.124 174.999 174.900 -0.042 0.000 0.989 166 G CA 0.412 45.524 45.100 0.020 0.000 0.692 166 G HN 0.449 nan 8.290 nan 0.000 0.526 167 F N 1.900 121.646 119.950 -0.341 0.000 2.589 167 F HA 0.336 4.864 4.527 0.001 0.000 0.352 167 F C -0.412 175.419 175.800 0.052 0.000 1.168 167 F CA -1.052 56.523 58.000 -0.708 0.000 1.353 167 F CB 0.078 38.106 39.000 -1.620 0.000 1.116 167 F HN -0.019 nan 8.300 nan 0.000 0.608 168 P HA 0.085 nan 4.420 nan 0.000 0.276 168 P C -2.209 175.337 177.300 0.410 0.000 1.261 168 P CA -1.350 61.928 63.100 0.298 0.000 0.800 168 P CB 0.501 32.319 31.700 0.196 0.000 1.066 169 P HA -0.229 nan 4.420 nan 0.000 0.214 169 P C 0.788 178.192 177.300 0.174 0.000 1.163 169 P CA 1.966 65.158 63.100 0.154 0.000 0.889 169 P CB -0.468 31.257 31.700 0.042 0.000 0.790 170 D N -2.726 117.737 120.400 0.104 0.000 2.378 170 D HA -0.147 4.494 4.640 0.001 0.000 0.222 170 D C 1.087 177.375 176.300 -0.020 0.000 0.980 170 D CA 0.341 54.361 54.000 0.032 0.000 0.907 170 D CB -1.639 39.155 40.800 -0.010 0.000 0.899 170 D HN 0.271 nan 8.370 nan 0.000 0.527 171 H N 1.328 120.371 119.070 -0.044 0.000 3.034 171 H HA -0.035 4.522 4.556 0.001 0.000 0.324 171 H C 1.254 176.350 175.328 -0.387 0.000 1.015 171 H CA 0.571 56.436 56.048 -0.306 0.000 1.429 171 H CB 0.989 30.406 29.762 -0.575 0.000 1.429 171 H HN 0.181 nan 8.280 nan 0.000 0.585 172 Q N 4.222 123.687 119.800 -0.558 0.000 2.112 172 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 172 Q C 2.039 177.827 176.000 -0.352 0.000 0.987 172 Q CA 1.934 57.516 55.803 -0.367 0.000 0.858 172 Q CB -0.048 28.455 28.738 -0.392 0.000 0.905 172 Q HN 0.825 nan 8.270 nan 0.000 0.420 173 A N 0.276 122.675 122.820 -0.701 0.000 1.903 173 A HA -0.238 4.083 4.320 0.001 0.000 0.219 173 A C 1.720 178.985 177.584 -0.530 0.000 1.191 173 A CA 1.688 53.076 52.037 -1.082 0.000 0.638 173 A CB -1.539 15.740 19.000 -2.869 0.000 0.823 173 A HN 0.750 nan 8.150 nan 0.000 0.451 174 W N -0.812 120.206 121.300 -0.470 0.000 2.359 174 W HA -0.166 4.495 4.660 0.001 0.000 0.275 174 W C 2.156 178.639 176.519 -0.060 0.000 1.217 174 W CA 0.934 58.182 57.345 -0.162 0.000 1.196 174 W CB 0.011 29.396 29.460 -0.125 0.000 1.129 174 W HN 0.233 nan 8.180 nan 0.000 0.566 175 R N 0.086 120.671 120.500 0.141 0.000 2.334 175 R HA 0.073 4.414 4.340 0.001 0.000 0.216 175 R C 0.425 176.766 176.300 0.068 0.000 0.905 175 R CA 0.415 56.567 56.100 0.087 0.000 1.064 175 R CB -0.283 30.038 30.300 0.035 0.000 1.046 175 R HN 0.293 nan 8.270 nan 0.000 0.508 176 E N -0.532 119.725 120.200 0.096 0.000 2.404 176 E HA 0.329 4.679 4.350 0.001 0.000 0.264 176 E C -0.927 175.728 176.600 0.091 0.000 0.946 176 E CA -0.960 55.496 56.400 0.093 0.000 0.806 176 E CB 1.062 30.835 29.700 0.121 0.000 1.334 176 E HN -0.105 nan 8.360 nan 0.000 0.429 177 E N 1.001 121.193 120.200 -0.014 0.000 2.354 177 E HA 0.102 4.453 4.350 0.001 0.000 0.269 177 E C -1.604 174.774 176.600 -0.370 0.000 1.036 177 E CA -1.644 54.635 56.400 -0.201 0.000 0.876 177 E CB 1.161 30.765 29.700 -0.160 0.000 1.009 177 E HN 0.410 nan 8.360 nan 0.000 0.416 178 P HA 0.000 nan 4.420 nan 0.000 0.261 178 P C 0.724 177.622 177.300 -0.670 0.000 1.268 178 P CA 0.165 62.794 63.100 -0.785 0.000 0.833 178 P CB 0.259 31.417 31.700 -0.903 0.000 1.231 179 W N 1.666 122.809 121.300 -0.262 0.000 2.342 179 W HA -0.117 4.543 4.660 0.001 0.000 0.297 179 W C 2.142 178.788 176.519 0.212 0.000 1.213 179 W CA 0.725 58.076 57.345 0.010 0.000 1.251 179 W CB -1.113 28.293 29.460 -0.091 0.000 1.136 179 W HN -0.000 nan 8.180 nan 0.000 0.526 180 I N -0.879 119.814 120.570 0.204 0.000 2.236 180 I HA -0.346 3.825 4.170 0.001 0.000 0.249 180 I C 2.079 178.269 176.117 0.121 0.000 1.102 180 I CA 1.815 63.191 61.300 0.127 0.000 1.365 180 I CB -1.408 36.572 38.000 -0.033 0.000 1.051 180 I HN -0.042 nan 8.210 nan 0.000 0.420 181 H N 0.595 119.722 119.070 0.096 0.000 2.546 181 H HA -0.012 4.545 4.556 0.001 0.000 0.277 181 H C 0.786 175.943 175.328 -0.286 0.000 1.004 181 H CA 1.138 57.106 56.048 -0.134 0.000 1.231 181 H CB -0.437 29.160 29.762 -0.277 0.000 1.382 181 H HN 0.683 nan 8.280 nan 0.000 0.580 182 H N -1.567 117.678 119.070 0.292 0.000 2.885 182 H HA 0.485 5.042 4.556 0.001 0.000 0.254 182 H C 0.421 175.895 175.328 0.243 0.000 1.185 182 H CA 0.034 56.246 56.048 0.273 0.000 1.029 182 H CB 0.465 30.438 29.762 0.351 0.000 1.743 182 H HN 0.184 nan 8.280 nan 0.000 0.632 183 A N 2.231 125.202 122.820 0.251 0.000 2.492 183 A HA 0.301 4.622 4.320 0.001 0.000 0.254 183 A C -1.864 175.594 177.584 -0.211 0.000 1.091 183 A CA -0.946 51.019 52.037 -0.120 0.000 0.768 183 A CB -0.009 18.866 19.000 -0.207 0.000 1.028 183 A HN 0.121 nan 8.150 nan 0.000 0.498 184 P HA 0.066 nan 4.420 nan 0.000 0.272 184 P C -0.295 176.880 177.300 -0.208 0.000 1.254 184 P CA -0.273 62.716 63.100 -0.185 0.000 0.795 184 P CB 0.349 31.951 31.700 -0.163 0.000 1.022 185 Q N 0.330 120.055 119.800 -0.124 0.000 2.297 185 Q HA 0.311 4.652 4.340 0.001 0.000 0.267 185 Q C 1.206 177.130 176.000 -0.126 0.000 1.006 185 Q CA 1.113 56.852 55.803 -0.106 0.000 0.896 185 Q CB 0.371 29.073 28.738 -0.061 0.000 1.186 185 Q HN 0.885 nan 8.270 nan 0.000 0.392 186 G N 1.805 110.525 108.800 -0.133 0.000 2.176 186 G HA2 -0.236 3.725 3.960 0.001 0.000 0.232 186 G HA3 -0.236 3.725 3.960 0.001 0.000 0.232 186 G C 0.072 174.864 174.900 -0.180 0.000 0.986 186 G CA -0.184 44.843 45.100 -0.122 0.000 0.643 186 G HN 0.610 nan 8.290 nan 0.000 0.522 187 C N 1.234 120.341 119.300 -0.322 0.000 2.355 187 C HA 0.853 5.314 4.460 0.001 0.000 0.332 187 C C 1.387 176.102 174.990 -0.458 0.000 1.255 187 C CA 0.287 58.969 59.018 -0.560 0.000 1.792 187 C CB 0.393 27.396 27.740 -1.228 0.000 2.300 187 C HN 2.080 nan 8.230 nan 0.000 0.515 188 G N 0.000 108.648 108.800 -0.253 0.000 5.446 188 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 188 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 188 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925