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 2jj8_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRXXXX XXCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.715 174.700 0.024 0.000 1.109 12 T CA 0.000 62.105 62.100 0.009 0.000 1.349 12 T CB 0.000 68.872 68.868 0.006 0.000 0.612 13 K N 1.380 121.789 120.400 0.016 0.000 2.174 13 K HA 0.466 4.785 4.320 -0.003 0.000 0.275 13 K C -0.743 175.915 176.600 0.097 0.000 1.015 13 K CA -0.703 55.614 56.287 0.051 0.000 0.933 13 K CB 0.887 33.416 32.500 0.048 0.000 1.025 13 K HN 0.293 nan 8.250 nan 0.000 0.463 14 Y N 1.633 121.944 120.300 0.017 0.000 2.717 14 Y HA -0.020 4.529 4.550 -0.002 0.000 0.330 14 Y C 0.851 176.793 175.900 0.069 0.000 1.217 14 Y CA 1.263 59.384 58.100 0.034 0.000 1.506 14 Y CB 0.228 38.707 38.460 0.033 0.000 1.268 14 Y HN 0.884 nan 8.280 nan 0.000 0.561 15 A N 3.269 125.722 122.820 -0.613 0.000 3.396 15 A HA -0.313 4.006 4.320 -0.003 0.000 0.267 15 A C 0.629 178.141 177.584 -0.119 0.000 1.139 15 A CA 0.919 52.684 52.037 -0.453 0.000 1.115 15 A CB -2.453 16.281 19.000 -0.443 0.000 1.133 15 A HN 0.811 nan 8.150 nan 0.000 0.920 16 E N -0.699 119.421 120.200 -0.133 0.000 2.465 16 E HA 0.351 4.700 4.350 -0.003 0.000 0.260 16 E C 1.471 177.949 176.600 -0.203 0.000 0.980 16 E CA 1.225 57.453 56.400 -0.287 0.000 0.927 16 E CB -0.029 29.529 29.700 -0.236 0.000 0.934 16 E HN 1.769 nan 8.360 nan 0.000 0.459 17 G N 3.011 111.673 108.800 -0.229 0.000 2.168 17 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.263 17 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.263 17 G C 0.782 175.650 174.900 -0.054 0.000 0.977 17 G CA 0.948 45.981 45.100 -0.111 0.000 0.659 17 G HN 0.692 nan 8.290 nan 0.000 0.533 18 T N -3.248 111.282 114.554 -0.041 0.000 3.054 18 T HA 0.476 4.825 4.350 -0.003 0.000 0.255 18 T C 0.593 175.300 174.700 0.012 0.000 1.035 18 T CA 0.528 62.612 62.100 -0.025 0.000 0.941 18 T CB 0.501 69.327 68.868 -0.069 0.000 1.026 18 T HN 0.280 nan 8.240 nan 0.000 0.533 19 Q N 2.378 122.209 119.800 0.051 0.000 2.342 19 Q HA 0.524 4.862 4.340 -0.003 0.000 0.267 19 Q C -2.625 173.422 176.000 0.079 0.000 1.038 19 Q CA -2.102 53.743 55.803 0.070 0.000 0.832 19 Q CB 2.315 31.112 28.738 0.097 0.000 1.323 19 Q HN 0.286 nan 8.270 nan 0.000 0.448 20 P HA 0.230 nan 4.420 nan 0.000 0.282 20 P C -0.326 177.061 177.300 0.145 0.000 1.287 20 P CA -0.655 62.513 63.100 0.113 0.000 0.792 20 P CB 0.564 32.327 31.700 0.105 0.000 1.163 21 F N 0.718 120.691 119.950 0.038 0.000 2.604 21 F HA 0.004 4.530 4.527 -0.003 0.000 0.393 21 F C 0.107 175.931 175.800 0.040 0.000 1.043 21 F CA 1.434 59.457 58.000 0.040 0.000 1.227 21 F CB -0.034 38.984 39.000 0.031 0.000 1.016 21 F HN 0.105 nan 8.300 nan 0.000 0.556 22 T N 6.052 120.429 114.554 -0.294 0.000 2.824 22 T HA 0.554 4.902 4.350 -0.003 0.000 0.282 22 T C -0.913 173.676 174.700 -0.185 0.000 0.993 22 T CA -0.641 61.383 62.100 -0.127 0.000 0.967 22 T CB 1.601 70.440 68.868 -0.049 0.000 0.960 22 T HN 0.320 nan 8.240 nan 0.000 0.441 23 V N 4.633 124.532 119.914 -0.025 0.000 2.448 23 V HA 0.482 4.600 4.120 -0.003 0.000 0.295 23 V C -0.458 175.666 176.094 0.050 0.000 1.025 23 V CA -0.850 61.461 62.300 0.019 0.000 0.859 23 V CB 1.482 33.349 31.823 0.074 0.000 0.988 23 V HN 0.711 nan 8.190 nan 0.000 0.431 24 L N 5.672 126.945 121.223 0.083 0.000 2.280 24 L HA 0.521 4.860 4.340 -0.003 0.000 0.287 24 L C -0.529 176.428 176.870 0.145 0.000 1.023 24 L CA -0.664 54.261 54.840 0.143 0.000 0.819 24 L CB 1.372 43.568 42.059 0.228 0.000 1.212 24 L HN 0.404 nan 8.230 nan 0.000 0.420 25 I N 3.633 124.295 120.570 0.154 0.000 2.347 25 I HA 0.198 4.366 4.170 -0.003 0.000 0.294 25 I C 0.527 176.769 176.117 0.209 0.000 1.090 25 I CA 0.063 61.465 61.300 0.171 0.000 1.314 25 I CB 0.034 38.152 38.000 0.197 0.000 1.423 25 I HN 0.584 nan 8.210 nan 0.000 0.503 26 E N 4.207 124.537 120.200 0.217 0.000 2.222 26 E HA 0.864 5.212 4.350 -0.003 0.000 0.267 26 E C 0.185 176.977 176.600 0.320 0.000 0.963 26 E CA -0.690 55.899 56.400 0.314 0.000 0.837 26 E CB 2.830 32.718 29.700 0.314 0.000 1.183 26 E HN 0.747 nan 8.360 nan 0.000 0.403 27 G N 1.128 110.122 108.800 0.322 0.000 2.358 27 G HA2 0.022 3.981 3.960 -0.003 0.000 0.301 27 G HA3 0.022 3.981 3.960 -0.003 0.000 0.301 27 G C -0.829 174.010 174.900 -0.102 0.000 1.539 27 G CA -0.931 44.252 45.100 0.138 0.000 0.893 27 G HN 0.316 nan 8.290 nan 0.000 0.636 28 N N -0.637 117.940 118.700 -0.206 0.000 2.326 28 N HA 0.222 4.960 4.740 -0.003 0.000 0.239 28 N C 0.950 176.519 175.510 0.098 0.000 1.301 28 N CA -0.370 52.607 53.050 -0.122 0.000 0.909 28 N CB 0.302 38.768 38.487 -0.035 0.000 1.156 28 N HN 0.464 nan 8.380 nan 0.000 0.462 29 I N 0.683 121.364 120.570 0.185 0.000 2.752 29 I HA -0.001 4.167 4.170 -0.003 0.000 0.289 29 I C 1.521 177.721 176.117 0.138 0.000 1.197 29 I CA 0.683 62.114 61.300 0.219 0.000 1.432 29 I CB -0.179 37.992 38.000 0.285 0.000 1.359 29 I HN 0.756 nan 8.210 nan 0.000 0.571 30 G N 4.087 112.957 108.800 0.117 0.000 2.198 30 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.257 30 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.257 30 G C 0.670 175.605 174.900 0.059 0.000 1.042 30 G CA 0.442 45.587 45.100 0.075 0.000 0.791 30 G HN 0.815 nan 8.290 nan 0.000 0.502 31 S N -1.026 114.712 115.700 0.064 0.000 2.575 31 S HA 0.452 4.920 4.470 -0.003 0.000 0.215 31 S C 1.897 176.520 174.600 0.038 0.000 0.966 31 S CA 0.942 59.164 58.200 0.037 0.000 0.911 31 S CB 0.583 63.801 63.200 0.029 0.000 0.780 31 S HN 2.293 nan 8.310 nan 0.000 0.514 32 G N 1.573 110.409 108.800 0.060 0.000 2.130 32 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.216 32 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.216 32 G C 0.651 175.616 174.900 0.109 0.000 0.999 32 G CA 0.274 45.417 45.100 0.072 0.000 0.686 32 G HN 0.468 nan 8.290 nan 0.000 0.515 33 K N -0.412 120.058 120.400 0.116 0.000 2.057 33 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 33 K C 2.634 179.330 176.600 0.160 0.000 1.049 33 K CA 1.923 58.304 56.287 0.157 0.000 0.931 33 K CB -0.248 32.343 32.500 0.152 0.000 0.714 33 K HN 0.416 nan 8.250 nan 0.000 0.440 34 T N 0.478 115.093 114.554 0.101 0.000 2.746 34 T HA -0.118 4.231 4.350 -0.003 0.000 0.267 34 T C 1.938 176.657 174.700 0.031 0.000 1.039 34 T CA 1.727 63.864 62.100 0.062 0.000 1.142 34 T CB -0.410 68.479 68.868 0.035 0.000 0.866 34 T HN 0.245 nan 8.240 nan 0.000 0.444 35 T N 0.961 115.526 114.554 0.018 0.000 2.720 35 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 35 T C 1.627 176.223 174.700 -0.173 0.000 1.037 35 T CA 1.195 63.247 62.100 -0.080 0.000 1.144 35 T CB -0.495 68.352 68.868 -0.034 0.000 0.864 35 T HN 0.433 nan 8.240 nan 0.000 0.444 36 Y N 0.983 121.236 120.300 -0.077 0.000 2.242 36 Y HA 0.011 4.558 4.550 -0.004 0.000 0.291 36 Y C 2.059 178.076 175.900 0.195 0.000 1.137 36 Y CA 0.721 58.849 58.100 0.046 0.000 1.181 36 Y CB -0.366 38.190 38.460 0.161 0.000 0.989 36 Y HN 0.096 nan 8.280 nan 0.000 0.527 37 L N 0.315 121.656 121.223 0.197 0.000 2.156 37 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 37 L C 1.946 178.924 176.870 0.180 0.000 1.095 37 L CA 1.433 56.400 54.840 0.212 0.000 0.770 37 L CB -0.661 41.472 42.059 0.124 0.000 0.914 37 L HN 0.146 nan 8.230 nan 0.000 0.439 38 N N -0.824 117.879 118.700 0.004 0.000 2.149 38 N HA -0.215 4.523 4.740 -0.003 0.000 0.188 38 N C 1.735 177.203 175.510 -0.070 0.000 1.019 38 N CA 1.162 54.178 53.050 -0.056 0.000 0.857 38 N CB -0.413 37.999 38.487 -0.125 0.000 0.997 38 N HN 0.437 nan 8.380 nan 0.000 0.426 39 H N -0.569 118.433 119.070 -0.114 0.000 2.460 39 H HA -0.094 4.461 4.556 -0.002 0.000 0.297 39 H C 1.432 176.517 175.328 -0.406 0.000 1.103 39 H CA 0.824 56.683 56.048 -0.314 0.000 1.292 39 H CB -0.477 28.986 29.762 -0.498 0.000 1.376 39 H HN 0.318 nan 8.280 nan 0.000 0.531 40 F N 0.291 120.219 119.950 -0.036 0.000 2.710 40 F HA 0.036 4.562 4.527 -0.002 0.000 0.298 40 F C 2.325 178.060 175.800 -0.109 0.000 1.137 40 F CA 0.263 58.268 58.000 0.008 0.000 1.444 40 F CB 0.136 39.177 39.000 0.069 0.000 1.111 40 F HN 0.035 nan 8.300 nan 0.000 0.580 41 E N 1.679 121.883 120.200 0.007 0.000 2.209 41 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 41 E C 2.030 178.550 176.600 -0.133 0.000 0.993 41 E CA 1.185 57.565 56.400 -0.033 0.000 0.819 41 E CB -0.233 29.446 29.700 -0.034 0.000 0.745 41 E HN 0.423 nan 8.360 nan 0.000 0.477 42 K N -0.643 119.550 120.400 -0.345 0.000 2.442 42 K HA -0.152 4.166 4.320 -0.003 0.000 0.198 42 K C 0.591 176.966 176.600 -0.376 0.000 1.042 42 K CA 1.157 57.191 56.287 -0.420 0.000 0.958 42 K CB -0.203 31.978 32.500 -0.533 0.000 0.766 42 K HN 0.332 nan 8.250 nan 0.000 0.474 43 Y N 0.711 121.044 120.300 0.056 0.000 2.555 43 Y HA 0.267 4.815 4.550 -0.003 0.000 0.259 43 Y C 1.522 177.462 175.900 0.066 0.000 1.179 43 Y CA -1.003 57.136 58.100 0.065 0.000 1.230 43 Y CB 0.452 38.968 38.460 0.094 0.000 1.146 43 Y HN -0.147 nan 8.280 nan 0.000 0.526 44 K N 1.092 121.567 120.400 0.125 0.000 2.162 44 K HA -0.329 3.989 4.320 -0.003 0.000 0.219 44 K C 1.048 177.702 176.600 0.090 0.000 1.038 44 K CA 2.179 58.516 56.287 0.083 0.000 0.946 44 K CB -0.302 32.222 32.500 0.040 0.000 0.783 44 K HN 0.463 nan 8.250 nan 0.000 0.470 45 N N 0.541 119.298 118.700 0.096 0.000 2.331 45 N HA -0.089 4.650 4.740 -0.003 0.000 0.180 45 N C 0.941 176.497 175.510 0.077 0.000 1.019 45 N CA 1.064 54.159 53.050 0.075 0.000 0.881 45 N CB 0.006 38.534 38.487 0.067 0.000 0.972 45 N HN 0.334 nan 8.380 nan 0.000 0.435 46 D N -0.465 119.997 120.400 0.105 0.000 2.454 46 D HA 0.220 4.858 4.640 -0.003 0.000 0.214 46 D C 0.317 176.669 176.300 0.087 0.000 1.088 46 D CA 0.099 54.148 54.000 0.082 0.000 0.855 46 D CB 1.618 42.457 40.800 0.064 0.000 1.025 46 D HN 0.172 nan 8.370 nan 0.000 0.502 47 I N 0.960 121.601 120.570 0.118 0.000 2.509 47 I HA 0.189 4.358 4.170 -0.003 0.000 0.293 47 I C -0.236 175.926 176.117 0.074 0.000 1.020 47 I CA -0.847 60.516 61.300 0.105 0.000 1.088 47 I CB 2.901 40.996 38.000 0.160 0.000 1.267 47 I HN -0.115 nan 8.210 nan 0.000 0.430 48 C N 7.943 127.272 119.300 0.048 0.000 2.373 48 C HA 0.481 4.939 4.460 -0.003 0.000 0.354 48 C C 0.007 175.001 174.990 0.007 0.000 1.249 48 C CA -0.406 58.629 59.018 0.028 0.000 1.784 48 C CB -1.205 26.550 27.740 0.024 0.000 2.408 48 C HN 0.589 nan 8.230 nan 0.000 0.542 49 L N 7.691 128.917 121.223 0.005 0.000 2.295 49 L HA 0.476 4.814 4.340 -0.003 0.000 0.281 49 L C -0.413 176.444 176.870 -0.023 0.000 1.018 49 L CA -0.181 54.652 54.840 -0.012 0.000 0.841 49 L CB 0.874 42.941 42.059 0.012 0.000 1.218 49 L HN 0.525 nan 8.230 nan 0.000 0.424 50 L N 3.641 124.841 121.223 -0.038 0.000 2.295 50 L HA 0.376 4.714 4.340 -0.003 0.000 0.281 50 L C 0.610 177.443 176.870 -0.060 0.000 1.018 50 L CA -0.524 54.282 54.840 -0.056 0.000 0.841 50 L CB 1.732 43.748 42.059 -0.073 0.000 1.218 50 L HN 0.596 nan 8.230 nan 0.000 0.424 51 T N -1.044 113.472 114.554 -0.064 0.000 2.860 51 T HA 0.110 4.458 4.350 -0.003 0.000 0.299 51 T C 0.275 174.901 174.700 -0.124 0.000 1.045 51 T CA -0.690 61.368 62.100 -0.070 0.000 1.071 51 T CB 1.208 70.035 68.868 -0.068 0.000 0.985 51 T HN 0.530 nan 8.240 nan 0.000 0.537 52 E N 2.210 122.336 120.200 -0.122 0.000 2.608 52 E HA -0.003 4.345 4.350 -0.003 0.000 0.259 52 E C -1.858 174.478 176.600 -0.439 0.000 0.951 52 E CA -1.264 55.009 56.400 -0.212 0.000 0.945 52 E CB 0.294 29.911 29.700 -0.139 0.000 0.916 52 E HN 0.436 nan 8.360 nan 0.000 0.477 53 P HA -0.007 nan 4.420 nan 0.000 0.237 53 P C 0.532 177.021 177.300 -1.351 0.000 1.723 53 P CA 0.038 62.697 63.100 -0.735 0.000 0.882 53 P CB 0.026 31.431 31.700 -0.493 0.000 1.810 54 V N -0.836 118.358 119.914 -1.200 0.000 2.392 54 V HA -0.255 3.863 4.120 -0.003 0.000 0.249 54 V C 2.328 178.179 176.094 -0.405 0.000 1.059 54 V CA 1.671 63.425 62.300 -0.911 0.000 1.051 54 V CB -0.901 30.703 31.823 -0.365 0.000 0.658 54 V HN 0.231 nan 8.190 nan 0.000 0.455 55 E N 0.770 120.782 120.200 -0.315 0.000 2.077 55 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 55 E C 2.254 178.811 176.600 -0.071 0.000 0.989 55 E CA 1.268 57.585 56.400 -0.139 0.000 0.800 55 E CB -0.302 29.327 29.700 -0.118 0.000 0.746 55 E HN 0.635 nan 8.360 nan 0.000 0.452 56 K N -0.184 120.145 120.400 -0.118 0.000 2.063 56 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 56 K C 2.074 178.888 176.600 0.357 0.000 1.048 56 K CA 1.321 57.659 56.287 0.085 0.000 0.928 56 K CB -0.207 32.325 32.500 0.054 0.000 0.713 56 K HN 0.216 nan 8.250 nan 0.000 0.442 57 W N 1.218 122.642 121.300 0.207 0.000 2.374 57 W HA -0.041 4.610 4.660 -0.014 0.000 0.288 57 W C 1.714 178.315 176.519 0.137 0.000 1.218 57 W CA 0.379 57.886 57.345 0.270 0.000 1.245 57 W CB -0.775 28.854 29.460 0.282 0.000 1.126 57 W HN 0.081 nan 8.180 nan 0.000 0.545 58 R N 0.016 120.666 120.500 0.250 0.000 2.280 58 R HA -0.072 4.266 4.340 -0.003 0.000 0.207 58 R C 0.015 176.347 176.300 0.053 0.000 1.043 58 R CA 0.650 56.818 56.100 0.113 0.000 1.006 58 R CB -0.308 30.031 30.300 0.064 0.000 0.885 58 R HN -0.024 nan 8.270 nan 0.000 0.467 59 N N -0.043 118.698 118.700 0.067 0.000 2.751 59 N HA 0.059 4.797 4.740 -0.003 0.000 0.238 59 N C -1.703 173.812 175.510 0.008 0.000 1.351 59 N CA -0.150 52.911 53.050 0.018 0.000 0.751 59 N CB 1.254 39.749 38.487 0.013 0.000 1.342 59 N HN -0.254 nan 8.380 nan 0.000 0.540 60 V N 2.817 122.694 119.914 -0.062 0.000 2.320 60 V HA 0.307 4.425 4.120 -0.003 0.000 0.265 60 V C 0.444 176.474 176.094 -0.107 0.000 1.048 60 V CA -0.904 61.302 62.300 -0.157 0.000 0.865 60 V CB 0.470 32.051 31.823 -0.403 0.000 1.043 60 V HN 0.633 nan 8.190 nan 0.000 0.474 61 N N 4.684 123.348 118.700 -0.060 0.000 2.701 61 N HA -0.277 4.461 4.740 -0.003 0.000 0.257 61 N C 1.302 176.788 175.510 -0.039 0.000 0.969 61 N CA 1.332 54.359 53.050 -0.038 0.000 0.786 61 N CB -0.781 37.684 38.487 -0.037 0.000 0.917 61 N HN 1.356 nan 8.380 nan 0.000 0.541 62 G N -2.811 105.967 108.800 -0.038 0.000 2.279 62 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.223 62 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.223 62 G C 0.023 174.889 174.900 -0.057 0.000 1.015 62 G CA 0.080 45.157 45.100 -0.039 0.000 0.621 62 G HN 0.380 nan 8.290 nan 0.000 0.506 63 V N 2.447 122.315 119.914 -0.077 0.000 2.530 63 V HA 0.412 4.530 4.120 -0.003 0.000 0.282 63 V C 0.487 176.508 176.094 -0.122 0.000 1.048 63 V CA -0.533 61.698 62.300 -0.114 0.000 0.997 63 V CB 1.625 33.369 31.823 -0.132 0.000 0.987 63 V HN 0.418 nan 8.190 nan 0.000 0.477 64 N N 4.671 123.285 118.700 -0.144 0.000 2.602 64 N HA 0.218 4.956 4.740 -0.003 0.000 0.238 64 N C 0.804 176.187 175.510 -0.211 0.000 1.084 64 N CA -0.066 52.910 53.050 -0.124 0.000 0.952 64 N CB 0.921 39.348 38.487 -0.100 0.000 1.244 64 N HN 0.693 nan 8.380 nan 0.000 0.512 65 L N 2.425 123.566 121.223 -0.137 0.000 2.093 65 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 65 L C 2.019 178.739 176.870 -0.250 0.000 1.085 65 L CA 0.577 55.326 54.840 -0.150 0.000 0.755 65 L CB -0.142 41.985 42.059 0.112 0.000 0.904 65 L HN 0.443 nan 8.230 nan 0.000 0.435 66 L N 0.455 121.574 121.223 -0.174 0.000 1.989 66 L HA -0.269 4.069 4.340 -0.003 0.000 0.211 66 L C 2.445 178.927 176.870 -0.647 0.000 1.071 66 L CA 2.035 56.584 54.840 -0.484 0.000 0.749 66 L CB -0.637 41.360 42.059 -0.103 0.000 0.890 66 L HN 0.269 nan 8.230 nan 0.000 0.431 67 E N -0.611 119.408 120.200 -0.302 0.000 2.033 67 E HA -0.276 4.072 4.350 -0.003 0.000 0.199 67 E C 2.301 178.740 176.600 -0.268 0.000 1.011 67 E CA 2.078 58.373 56.400 -0.175 0.000 0.815 67 E CB -0.412 29.220 29.700 -0.113 0.000 0.755 67 E HN 0.529 nan 8.360 nan 0.000 0.451 68 L N 0.279 121.253 121.223 -0.414 0.000 2.081 68 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 68 L C 2.799 179.440 176.870 -0.383 0.000 1.080 68 L CA 1.078 55.573 54.840 -0.575 0.000 0.754 68 L CB -0.373 40.950 42.059 -1.225 0.000 0.893 68 L HN 0.444 nan 8.230 nan 0.000 0.433 69 M N -1.176 118.168 119.600 -0.426 0.000 2.099 69 M HA -0.226 4.252 4.480 -0.003 0.000 0.262 69 M C 2.358 178.536 176.300 -0.203 0.000 1.067 69 M CA 1.935 57.029 55.300 -0.343 0.000 1.124 69 M CB -0.547 31.553 32.600 -0.833 0.000 1.353 69 M HN 0.203 nan 8.290 nan 0.000 0.410 70 Y N 0.008 120.192 120.300 -0.195 0.000 2.165 70 Y HA -0.307 4.243 4.550 0.001 0.000 0.286 70 Y C 2.473 178.325 175.900 -0.080 0.000 1.155 70 Y CA 1.057 59.076 58.100 -0.135 0.000 1.164 70 Y CB -0.304 38.076 38.460 -0.132 0.000 0.978 70 Y HN 0.182 nan 8.280 nan 0.000 0.513 71 K N -0.333 120.112 120.400 0.075 0.000 2.057 71 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 71 K C 0.106 176.749 176.600 0.071 0.000 1.050 71 K CA 1.474 57.790 56.287 0.048 0.000 0.935 71 K CB 0.090 32.593 32.500 0.005 0.000 0.715 71 K HN 0.020 nan 8.250 nan 0.000 0.439 72 D N -1.578 118.885 120.400 0.106 0.000 2.586 72 D HA 0.175 4.814 4.640 -0.003 0.000 0.254 72 D C -2.412 173.995 176.300 0.179 0.000 1.248 72 D CA -1.922 52.170 54.000 0.155 0.000 0.843 72 D CB 0.942 41.873 40.800 0.218 0.000 1.332 72 D HN -0.194 nan 8.370 nan 0.000 0.523 73 P HA -0.125 nan 4.420 nan 0.000 0.216 73 P C 1.408 178.770 177.300 0.104 0.000 1.150 73 P CA 0.843 64.008 63.100 0.109 0.000 0.837 73 P CB 0.378 32.131 31.700 0.088 0.000 0.786 74 K N -0.120 120.327 120.400 0.077 0.000 2.211 74 K HA -0.167 4.151 4.320 -0.003 0.000 0.204 74 K C 1.969 178.575 176.600 0.009 0.000 1.047 74 K CA 1.247 57.562 56.287 0.047 0.000 0.935 74 K CB -0.270 32.250 32.500 0.034 0.000 0.728 74 K HN 0.245 nan 8.250 nan 0.000 0.452 75 K N -1.068 119.330 120.400 -0.003 0.000 2.141 75 K HA -0.050 4.268 4.320 -0.003 0.000 0.202 75 K C 1.408 177.849 176.600 -0.265 0.000 1.045 75 K CA 0.517 56.702 56.287 -0.170 0.000 0.971 75 K CB 0.131 32.508 32.500 -0.206 0.000 0.795 75 K HN 0.066 nan 8.250 nan 0.000 0.459 76 W N 0.275 121.576 121.300 0.001 0.000 3.177 76 W HA 0.296 4.950 4.660 -0.010 0.000 0.309 76 W C 1.752 178.294 176.519 0.039 0.000 1.224 76 W CA 0.107 57.451 57.345 -0.001 0.000 1.718 76 W CB 0.463 29.897 29.460 -0.043 0.000 1.078 76 W HN 0.153 nan 8.180 nan 0.000 0.618 77 A N 0.586 123.533 122.820 0.213 0.000 1.877 77 A HA -0.243 4.076 4.320 -0.003 0.000 0.216 77 A C 1.905 179.612 177.584 0.205 0.000 1.186 77 A CA 2.042 54.213 52.037 0.223 0.000 0.620 77 A CB -0.738 18.368 19.000 0.177 0.000 0.822 77 A HN 0.247 nan 8.150 nan 0.000 0.443 78 M N 0.913 120.582 119.600 0.116 0.000 2.115 78 M HA -0.087 4.392 4.480 -0.003 0.000 0.258 78 M C -0.851 175.476 176.300 0.045 0.000 1.071 78 M CA 2.556 57.891 55.300 0.058 0.000 1.100 78 M CB -1.273 31.334 32.600 0.012 0.000 1.292 78 M HN 0.233 nan 8.290 nan 0.000 0.415 79 P HA -0.164 nan 4.420 nan 0.000 0.217 79 P C 1.779 179.161 177.300 0.137 0.000 1.150 79 P CA 1.450 64.606 63.100 0.093 0.000 0.832 79 P CB -0.623 31.168 31.700 0.152 0.000 0.787 80 F N 1.635 121.619 119.950 0.057 0.000 2.069 80 F HA -0.189 4.334 4.527 -0.007 0.000 0.298 80 F C 2.277 177.984 175.800 -0.155 0.000 1.113 80 F CA 1.787 59.761 58.000 -0.043 0.000 1.214 80 F CB -0.940 38.015 39.000 -0.075 0.000 0.978 80 F HN -0.205 nan 8.300 nan 0.000 0.474 81 Q N -0.112 119.509 119.800 -0.298 0.000 2.119 81 Q HA -0.161 4.177 4.340 -0.003 0.000 0.201 81 Q C 2.574 178.355 176.000 -0.364 0.000 0.972 81 Q CA 1.445 57.001 55.803 -0.412 0.000 0.847 81 Q CB -1.043 27.634 28.738 -0.101 0.000 0.903 81 Q HN 0.488 nan 8.270 nan 0.000 0.433 82 S N -0.081 115.468 115.700 -0.253 0.000 2.359 82 S HA -0.195 4.274 4.470 -0.003 0.000 0.224 82 S C 1.844 176.277 174.600 -0.279 0.000 1.035 82 S CA 1.085 59.110 58.200 -0.291 0.000 1.018 82 S CB -0.261 62.809 63.200 -0.216 0.000 0.876 82 S HN 0.453 nan 8.310 nan 0.000 0.448 83 Y N 1.905 121.992 120.300 -0.355 0.000 2.242 83 Y HA -0.016 4.535 4.550 0.002 0.000 0.291 83 Y C 2.205 177.871 175.900 -0.390 0.000 1.137 83 Y CA 1.099 59.012 58.100 -0.312 0.000 1.181 83 Y CB -0.668 37.670 38.460 -0.203 0.000 0.989 83 Y HN 0.110 nan 8.280 nan 0.000 0.527 84 V N -0.426 119.029 119.914 -0.765 0.000 2.255 84 V HA -0.379 3.739 4.120 -0.003 0.000 0.247 84 V C 2.283 178.107 176.094 -0.451 0.000 1.051 84 V CA 2.552 64.326 62.300 -0.877 0.000 1.018 84 V CB -1.278 29.791 31.823 -1.257 0.000 0.641 84 V HN 0.445 nan 8.190 nan 0.000 0.445 85 T N 0.664 114.985 114.554 -0.388 0.000 2.653 85 T HA -0.285 4.063 4.350 -0.003 0.000 0.268 85 T C 1.865 176.411 174.700 -0.257 0.000 1.035 85 T CA 2.202 64.148 62.100 -0.256 0.000 1.154 85 T CB -0.479 68.195 68.868 -0.323 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.441 86 L N 1.684 122.703 121.223 -0.339 0.000 1.994 86 L HA -0.124 4.215 4.340 -0.003 0.000 0.208 86 L C 2.782 179.491 176.870 -0.268 0.000 1.071 86 L CA 2.622 57.283 54.840 -0.299 0.000 0.745 86 L CB -1.538 40.343 42.059 -0.296 0.000 0.892 86 L HN 0.499 nan 8.230 nan 0.000 0.431 87 T N -3.486 110.844 114.554 -0.373 0.000 2.759 87 T HA -0.228 4.120 4.350 -0.003 0.000 0.269 87 T C 1.929 176.542 174.700 -0.145 0.000 1.042 87 T CA 1.591 63.545 62.100 -0.243 0.000 1.140 87 T CB -0.460 68.317 68.868 -0.152 0.000 0.864 87 T HN 0.238 nan 8.240 nan 0.000 0.455 88 M N 1.190 120.715 119.600 -0.126 0.000 2.080 88 M HA 0.099 4.577 4.480 -0.003 0.000 0.260 88 M C 2.470 178.707 176.300 -0.104 0.000 1.068 88 M CA 1.243 56.458 55.300 -0.142 0.000 1.109 88 M CB -1.473 31.080 32.600 -0.079 0.000 1.342 88 M HN 0.318 nan 8.290 nan 0.000 0.405 89 L N -0.477 120.733 121.223 -0.022 0.000 2.042 89 L HA -0.272 4.066 4.340 -0.003 0.000 0.210 89 L C 2.592 179.484 176.870 0.036 0.000 1.076 89 L CA 1.315 56.184 54.840 0.050 0.000 0.749 89 L CB -0.622 41.441 42.059 0.007 0.000 0.893 89 L HN 0.406 nan 8.230 nan 0.000 0.432 90 Q N -0.639 119.144 119.800 -0.028 0.000 2.030 90 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 90 Q C 2.425 178.408 176.000 -0.028 0.000 0.986 90 Q CA 2.109 57.903 55.803 -0.016 0.000 0.843 90 Q CB -0.126 28.583 28.738 -0.049 0.000 0.904 90 Q HN 0.416 nan 8.270 nan 0.000 0.420 91 S N -0.249 115.391 115.700 -0.100 0.000 2.348 91 S HA -0.162 4.306 4.470 -0.003 0.000 0.221 91 S C 1.705 176.242 174.600 -0.104 0.000 1.033 91 S CA 0.977 59.095 58.200 -0.136 0.000 1.010 91 S CB -0.396 62.666 63.200 -0.229 0.000 0.891 91 S HN 0.417 nan 8.310 nan 0.000 0.442 92 H N 1.302 120.343 119.070 -0.047 0.000 2.426 92 H HA -0.070 4.485 4.556 -0.002 0.000 0.298 92 H C 2.373 177.674 175.328 -0.046 0.000 1.107 92 H CA 1.867 57.880 56.048 -0.059 0.000 1.298 92 H CB -0.590 29.114 29.762 -0.098 0.000 1.377 92 H HN 0.591 nan 8.280 nan 0.000 0.519 93 T N -2.468 112.145 114.554 0.099 0.000 3.054 93 T HA 0.487 4.836 4.350 -0.003 0.000 0.255 93 T C 0.953 175.668 174.700 0.025 0.000 1.035 93 T CA 0.174 62.304 62.100 0.051 0.000 0.941 93 T CB 0.055 68.999 68.868 0.126 0.000 1.026 93 T HN 0.344 nan 8.240 nan 0.000 0.533 94 A N 3.753 126.590 122.820 0.029 0.000 2.540 94 A HA 0.498 4.817 4.320 -0.003 0.000 0.239 94 A C -2.113 175.477 177.584 0.009 0.000 1.061 94 A CA -0.963 51.085 52.037 0.019 0.000 0.758 94 A CB -0.180 18.822 19.000 0.003 0.000 0.991 94 A HN 0.373 nan 8.150 nan 0.000 0.502 95 P HA 0.515 nan 4.420 nan 0.000 0.279 95 P C -0.333 176.974 177.300 0.011 0.000 1.252 95 P CA -0.160 62.943 63.100 0.005 0.000 0.811 95 P CB 1.503 33.207 31.700 0.006 0.000 1.035 96 T N -0.386 114.177 114.554 0.014 0.000 2.957 96 T HA 0.247 4.595 4.350 -0.003 0.000 0.336 96 T C 0.543 175.256 174.700 0.021 0.000 1.462 96 T CA -0.701 61.410 62.100 0.019 0.000 1.073 96 T CB 0.362 69.243 68.868 0.022 0.000 1.319 96 T HN 0.482 nan 8.240 nan 0.000 0.485 97 N N 2.053 120.767 118.700 0.022 0.000 2.336 97 N HA 0.051 4.789 4.740 -0.003 0.000 0.189 97 N C 0.093 175.620 175.510 0.028 0.000 1.113 97 N CA -0.523 52.541 53.050 0.023 0.000 0.858 97 N CB 0.354 38.853 38.487 0.020 0.000 0.970 97 N HN 0.258 nan 8.380 nan 0.000 0.471 98 K N 1.442 121.862 120.400 0.033 0.000 2.276 98 K HA 0.116 4.434 4.320 -0.003 0.000 0.259 98 K C 0.897 177.525 176.600 0.047 0.000 1.001 98 K CA -0.119 56.192 56.287 0.040 0.000 0.927 98 K CB 0.878 33.405 32.500 0.045 0.000 0.969 98 K HN 0.007 nan 8.250 nan 0.000 0.490 99 K N 0.665 121.094 120.400 0.048 0.000 2.404 99 K HA 0.104 4.422 4.320 -0.003 0.000 0.194 99 K C 0.216 176.866 176.600 0.083 0.000 1.023 99 K CA -0.076 56.244 56.287 0.055 0.000 1.094 99 K CB -0.099 32.420 32.500 0.032 0.000 0.841 99 K HN 0.346 nan 8.250 nan 0.000 0.523 100 L N -0.178 121.098 121.223 0.088 0.000 2.472 100 L HA 0.413 4.751 4.340 -0.003 0.000 0.260 100 L C -1.797 175.130 176.870 0.094 0.000 0.963 100 L CA -0.481 54.434 54.840 0.125 0.000 0.829 100 L CB 2.090 44.213 42.059 0.107 0.000 1.348 100 L HN -0.175 nan 8.230 nan 0.000 0.408 101 K N 4.875 125.333 120.400 0.097 0.000 2.513 101 K HA 0.691 5.010 4.320 -0.003 0.000 0.251 101 K C -1.921 174.688 176.600 0.015 0.000 0.939 101 K CA -0.507 55.806 56.287 0.044 0.000 0.793 101 K CB 1.512 34.038 32.500 0.044 0.000 1.241 101 K HN 0.695 nan 8.250 nan 0.000 0.431 102 I N 4.739 125.287 120.570 -0.036 0.000 2.466 102 I HA 0.373 4.541 4.170 -0.003 0.000 0.289 102 I C -0.513 175.576 176.117 -0.048 0.000 1.026 102 I CA -0.800 60.456 61.300 -0.075 0.000 1.078 102 I CB 2.008 39.862 38.000 -0.242 0.000 1.249 102 I HN 0.489 nan 8.210 nan 0.000 0.429 103 M N 4.839 124.433 119.600 -0.011 0.000 2.364 103 M HA 0.330 4.809 4.480 -0.003 0.000 0.334 103 M C -0.241 176.081 176.300 0.035 0.000 1.107 103 M CA -0.527 54.766 55.300 -0.011 0.000 0.988 103 M CB 2.142 34.722 32.600 -0.033 0.000 1.673 103 M HN 0.488 nan 8.290 nan 0.000 0.441 104 E N 4.725 124.942 120.200 0.029 0.000 2.129 104 E HA 0.231 4.579 4.350 -0.003 0.000 0.283 104 E C -0.529 176.128 176.600 0.095 0.000 1.080 104 E CA -0.017 56.430 56.400 0.077 0.000 0.867 104 E CB 0.500 30.234 29.700 0.057 0.000 1.056 104 E HN 0.535 nan 8.360 nan 0.000 0.404 105 R N 1.081 121.685 120.500 0.173 0.000 3.917 105 R HA -0.190 4.148 4.340 -0.003 0.000 0.464 105 R C -0.810 175.592 176.300 0.170 0.000 0.241 105 R CA 1.012 57.249 56.100 0.228 0.000 1.459 105 R CB -1.546 28.898 30.300 0.240 0.000 1.084 105 R HN 0.838 nan 8.270 nan 0.000 0.525 106 S N -1.734 114.076 115.700 0.184 0.000 2.655 106 S HA 0.374 4.842 4.470 -0.003 0.000 0.266 106 S C 0.505 175.151 174.600 0.077 0.000 1.149 106 S CA -0.403 57.909 58.200 0.187 0.000 0.818 106 S CB 1.085 64.540 63.200 0.425 0.000 1.130 106 S HN 0.721 nan 8.310 nan 0.000 0.476 107 I N 0.379 120.980 120.570 0.051 0.000 2.361 107 I HA -0.071 4.097 4.170 -0.003 0.000 0.251 107 I C 1.636 177.443 176.117 -0.516 0.000 1.133 107 I CA 1.495 62.631 61.300 -0.273 0.000 1.413 107 I CB -0.246 37.514 38.000 -0.399 0.000 1.073 107 I HN 0.679 nan 8.210 nan 0.000 0.424 108 F N 0.701 120.518 119.950 -0.222 0.000 2.084 108 F HA -0.231 4.296 4.527 0.001 0.000 0.296 108 F C 2.878 178.177 175.800 -0.835 0.000 1.111 108 F CA 1.411 59.062 58.000 -0.581 0.000 1.224 108 F CB -1.007 37.886 39.000 -0.180 0.000 0.991 108 F HN 0.117 nan 8.300 nan 0.000 0.471 109 S N 0.785 116.318 115.700 -0.278 0.000 2.370 109 S HA -0.224 4.245 4.470 -0.003 0.000 0.226 109 S C 2.217 176.779 174.600 -0.062 0.000 1.033 109 S CA 0.864 58.936 58.200 -0.213 0.000 1.011 109 S CB -1.157 62.211 63.200 0.281 0.000 0.852 109 S HN 0.329 nan 8.310 nan 0.000 0.457 110 A N 2.316 125.115 122.820 -0.034 0.000 1.933 110 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 110 A C 2.292 179.802 177.584 -0.124 0.000 1.175 110 A CA 1.618 53.657 52.037 0.004 0.000 0.628 110 A CB -0.669 18.273 19.000 -0.097 0.000 0.814 110 A HN 0.554 nan 8.150 nan 0.000 0.444 111 R N -1.620 118.582 120.500 -0.496 0.000 2.055 111 R HA -0.093 4.246 4.340 -0.003 0.000 0.228 111 R C 1.992 178.000 176.300 -0.488 0.000 1.143 111 R CA 1.747 57.360 56.100 -0.812 0.000 0.945 111 R CB -0.455 28.833 30.300 -1.688 0.000 0.841 111 R HN 0.622 nan 8.270 nan 0.000 0.429 112 Y N -0.670 119.339 120.300 -0.483 0.000 2.395 112 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 112 Y C 2.341 178.025 175.900 -0.361 0.000 1.123 112 Y CA 0.288 58.107 58.100 -0.469 0.000 1.227 112 Y CB 0.235 38.204 38.460 -0.818 0.000 1.012 112 Y HN 0.228 nan 8.280 nan 0.000 0.552 113 C N -1.809 117.344 119.300 -0.246 0.000 2.508 113 C HA 0.090 4.548 4.460 -0.003 0.000 0.303 113 C C 2.260 177.105 174.990 -0.242 0.000 1.496 113 C CA -0.242 58.585 59.018 -0.318 0.000 2.041 113 C CB -1.144 26.239 27.740 -0.594 0.000 2.011 113 C HN 0.357 nan 8.230 nan 0.000 0.655 114 F N 1.417 121.350 119.950 -0.028 0.000 2.163 114 F HA -0.073 4.454 4.527 0.001 0.000 0.297 114 F C 2.436 178.290 175.800 0.091 0.000 1.094 114 F CA 1.330 59.369 58.000 0.065 0.000 1.290 114 F CB -0.870 38.188 39.000 0.095 0.000 1.017 114 F HN -0.039 nan 8.300 nan 0.000 0.483 115 V N -0.181 119.869 119.914 0.228 0.000 2.323 115 V HA -0.229 3.889 4.120 -0.003 0.000 0.244 115 V C 2.390 178.614 176.094 0.217 0.000 1.041 115 V CA 1.986 64.425 62.300 0.231 0.000 1.025 115 V CB -0.421 31.546 31.823 0.240 0.000 0.656 115 V HN 0.216 nan 8.190 nan 0.000 0.451 116 E N 0.942 121.231 120.200 0.149 0.000 2.118 116 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 116 E C 2.031 178.651 176.600 0.033 0.000 0.992 116 E CA 1.971 58.426 56.400 0.092 0.000 0.804 116 E CB -0.603 29.131 29.700 0.057 0.000 0.741 116 E HN 0.640 nan 8.360 nan 0.000 0.458 117 N N -0.814 117.909 118.700 0.038 0.000 2.142 117 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 117 N C 1.848 177.423 175.510 0.108 0.000 1.023 117 N CA 1.368 54.444 53.050 0.043 0.000 0.852 117 N CB -0.099 38.387 38.487 -0.002 0.000 0.998 117 N HN 0.263 nan 8.380 nan 0.000 0.424 118 M N 0.427 120.125 119.600 0.164 0.000 2.279 118 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 118 M C 2.310 178.673 176.300 0.106 0.000 1.062 118 M CA 1.012 56.417 55.300 0.176 0.000 1.099 118 M CB -0.085 32.648 32.600 0.221 0.000 1.394 118 M HN 0.137 nan 8.290 nan 0.000 0.426 119 R N 0.495 121.024 120.500 0.049 0.000 2.061 119 R HA -0.124 4.214 4.340 -0.003 0.000 0.230 119 R C 2.185 178.449 176.300 -0.059 0.000 1.140 119 R CA 1.628 57.684 56.100 -0.073 0.000 0.940 119 R CB -0.102 29.977 30.300 -0.368 0.000 0.839 119 R HN 0.264 nan 8.270 nan 0.000 0.429 120 R N 0.688 121.160 120.500 -0.046 0.000 2.113 120 R HA -0.159 4.180 4.340 -0.003 0.000 0.244 120 R C 1.808 178.118 176.300 0.017 0.000 1.142 120 R CA 2.038 58.126 56.100 -0.020 0.000 0.953 120 R CB -0.540 29.757 30.300 -0.006 0.000 0.860 120 R HN 0.597 nan 8.270 nan 0.000 0.438 121 N N -0.326 118.405 118.700 0.052 0.000 2.383 121 N HA -0.009 4.730 4.740 -0.003 0.000 0.192 121 N C 0.611 176.157 175.510 0.060 0.000 1.141 121 N CA 0.690 53.781 53.050 0.068 0.000 0.851 121 N CB 0.799 39.353 38.487 0.111 0.000 0.976 121 N HN 0.285 nan 8.380 nan 0.000 0.465 122 G N 0.616 109.443 108.800 0.045 0.000 2.179 122 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.257 122 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.257 122 G C 0.824 175.760 174.900 0.059 0.000 1.010 122 G CA 0.628 45.753 45.100 0.041 0.000 0.736 122 G HN 0.422 nan 8.290 nan 0.000 0.513 123 S N -0.773 114.976 115.700 0.082 0.000 2.368 123 S HA 0.076 4.544 4.470 -0.003 0.000 0.225 123 S C 1.222 175.879 174.600 0.095 0.000 1.030 123 S CA 0.807 59.063 58.200 0.094 0.000 0.999 123 S CB 0.010 63.286 63.200 0.126 0.000 0.844 123 S HN 0.507 nan 8.310 nan 0.000 0.459 124 L N 2.450 123.737 121.223 0.107 0.000 2.255 124 L HA 0.317 4.655 4.340 -0.003 0.000 0.289 124 L C 0.171 177.099 176.870 0.096 0.000 1.046 124 L CA -0.377 54.535 54.840 0.119 0.000 0.816 124 L CB 0.839 43.008 42.059 0.182 0.000 1.197 124 L HN 0.147 nan 8.230 nan 0.000 0.427 125 E N 1.417 121.664 120.200 0.078 0.000 2.408 125 E HA -0.061 4.287 4.350 -0.003 0.000 0.259 125 E C 0.434 177.091 176.600 0.096 0.000 1.110 125 E CA -0.341 56.097 56.400 0.064 0.000 0.929 125 E CB 0.832 30.557 29.700 0.043 0.000 0.971 125 E HN 0.418 nan 8.360 nan 0.000 0.438 126 Q N 1.573 121.422 119.800 0.081 0.000 2.118 126 Q HA -0.200 4.138 4.340 -0.003 0.000 0.211 126 Q C 1.928 178.012 176.000 0.141 0.000 0.998 126 Q CA 2.401 58.274 55.803 0.117 0.000 0.872 126 Q CB -0.794 27.989 28.738 0.075 0.000 0.925 126 Q HN 0.788 nan 8.270 nan 0.000 0.414 127 G N -0.635 108.216 108.800 0.086 0.000 2.418 127 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 127 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 127 G C 1.372 176.312 174.900 0.066 0.000 1.158 127 G CA 1.046 46.183 45.100 0.062 0.000 0.771 127 G HN 0.367 nan 8.290 nan 0.000 0.545 128 M N -1.005 118.643 119.600 0.080 0.000 2.077 128 M HA 0.022 4.500 4.480 -0.003 0.000 0.261 128 M C 2.330 178.696 176.300 0.110 0.000 1.070 128 M CA 1.427 56.774 55.300 0.079 0.000 1.125 128 M CB -0.478 32.167 32.600 0.076 0.000 1.339 128 M HN 0.308 nan 8.290 nan 0.000 0.409 129 Y N 1.680 122.011 120.300 0.051 0.000 2.069 129 Y HA -0.355 4.193 4.550 -0.002 0.000 0.278 129 Y C 2.076 178.022 175.900 0.077 0.000 1.175 129 Y CA 2.005 60.148 58.100 0.071 0.000 1.134 129 Y CB -0.583 37.918 38.460 0.068 0.000 0.965 129 Y HN 0.290 nan 8.280 nan 0.000 0.498 130 N N -0.517 118.174 118.700 -0.016 0.000 2.149 130 N HA -0.159 4.579 4.740 -0.003 0.000 0.188 130 N C 1.771 177.220 175.510 -0.102 0.000 1.019 130 N CA 1.961 54.952 53.050 -0.097 0.000 0.857 130 N CB -0.822 37.684 38.487 0.031 0.000 0.997 130 N HN 0.442 nan 8.380 nan 0.000 0.426 131 T N 1.940 116.470 114.554 -0.040 0.000 2.708 131 T HA -0.015 4.333 4.350 -0.003 0.000 0.266 131 T C 2.170 176.892 174.700 0.036 0.000 1.037 131 T CA 0.738 62.840 62.100 0.002 0.000 1.146 131 T CB -0.287 68.609 68.868 0.046 0.000 0.865 131 T HN 0.138 nan 8.240 nan 0.000 0.435 132 L N 0.721 121.918 121.223 -0.042 0.000 2.046 132 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 132 L C 2.933 179.698 176.870 -0.175 0.000 1.077 132 L CA 1.154 55.905 54.840 -0.148 0.000 0.747 132 L CB -0.535 41.439 42.059 -0.141 0.000 0.896 132 L HN 0.121 nan 8.230 nan 0.000 0.432 133 E N 0.007 120.111 120.200 -0.161 0.000 2.077 133 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 133 E C 2.193 178.806 176.600 0.021 0.000 0.989 133 E CA 0.908 57.279 56.400 -0.050 0.000 0.800 133 E CB -0.095 29.429 29.700 -0.292 0.000 0.746 133 E HN 0.392 nan 8.360 nan 0.000 0.452 134 E N -0.157 120.018 120.200 -0.042 0.000 2.085 134 E HA -0.194 4.155 4.350 -0.003 0.000 0.194 134 E C 2.001 178.582 176.600 -0.031 0.000 0.994 134 E CA 0.769 57.135 56.400 -0.057 0.000 0.801 134 E CB -0.515 29.102 29.700 -0.138 0.000 0.743 134 E HN 0.407 nan 8.360 nan 0.000 0.453 135 W N 0.183 121.410 121.300 -0.120 0.000 2.358 135 W HA -0.193 4.469 4.660 0.004 0.000 0.303 135 W C 2.278 178.736 176.519 -0.101 0.000 1.208 135 W CA 1.051 58.318 57.345 -0.130 0.000 1.274 135 W CB -0.684 28.607 29.460 -0.282 0.000 1.138 135 W HN 0.186 nan 8.180 nan 0.000 0.515 136 Y N 0.333 120.744 120.300 0.184 0.000 2.165 136 Y HA -0.297 4.252 4.550 -0.001 0.000 0.286 136 Y C 2.317 178.253 175.900 0.060 0.000 1.155 136 Y CA 1.528 59.661 58.100 0.055 0.000 1.164 136 Y CB -0.488 37.943 38.460 -0.048 0.000 0.978 136 Y HN -0.111 nan 8.280 nan 0.000 0.513 137 K N -0.663 119.867 120.400 0.216 0.000 2.025 137 K HA -0.190 4.128 4.320 -0.003 0.000 0.207 137 K C 1.855 178.536 176.600 0.135 0.000 1.049 137 K CA 1.637 58.011 56.287 0.144 0.000 0.933 137 K CB -0.454 32.109 32.500 0.104 0.000 0.714 137 K HN 0.190 nan 8.250 nan 0.000 0.438 138 F N 1.773 121.730 119.950 0.012 0.000 2.216 138 F HA -0.108 4.416 4.527 -0.005 0.000 0.300 138 F C 1.737 177.576 175.800 0.065 0.000 1.085 138 F CA 1.084 59.077 58.000 -0.012 0.000 1.326 138 F CB -0.058 38.858 39.000 -0.140 0.000 1.027 138 F HN -0.087 nan 8.300 nan 0.000 0.497 139 I N 0.738 121.361 120.570 0.088 0.000 2.286 139 I HA -0.284 3.885 4.170 -0.003 0.000 0.248 139 I C 2.325 178.403 176.117 -0.064 0.000 1.115 139 I CA 1.726 63.036 61.300 0.017 0.000 1.392 139 I CB -0.605 37.471 38.000 0.128 0.000 1.065 139 I HN 0.256 nan 8.210 nan 0.000 0.418 140 E N 0.996 121.188 120.200 -0.012 0.000 2.204 140 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 140 E C 1.625 178.194 176.600 -0.051 0.000 0.989 140 E CA 0.983 57.381 56.400 -0.004 0.000 0.824 140 E CB -0.328 29.406 29.700 0.057 0.000 0.756 140 E HN 0.583 nan 8.360 nan 0.000 0.477 141 E N 0.983 121.101 120.200 -0.136 0.000 2.152 141 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 141 E C 1.966 178.436 176.600 -0.216 0.000 0.983 141 E CA 1.451 57.753 56.400 -0.164 0.000 0.818 141 E CB 0.200 29.789 29.700 -0.186 0.000 0.758 141 E HN 0.374 nan 8.360 nan 0.000 0.467 142 S N -0.533 114.962 115.700 -0.343 0.000 2.539 142 S HA 0.205 4.673 4.470 -0.003 0.000 0.226 142 S C 0.690 175.242 174.600 -0.081 0.000 1.054 142 S CA -0.347 57.669 58.200 -0.306 0.000 0.910 142 S CB 0.472 63.269 63.200 -0.672 0.000 0.818 142 S HN -0.027 nan 8.310 nan 0.000 0.490 143 I N 2.611 123.155 120.570 -0.044 0.000 2.436 143 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 143 I C -0.666 175.497 176.117 0.078 0.000 1.010 143 I CA -0.876 60.472 61.300 0.080 0.000 1.098 143 I CB 1.643 39.698 38.000 0.092 0.000 1.266 143 I HN 0.203 nan 8.210 nan 0.000 0.434 144 H N 6.493 125.568 119.070 0.007 0.000 2.955 144 H HA 0.293 4.847 4.556 -0.003 0.000 0.290 144 H C -1.077 174.227 175.328 -0.039 0.000 1.047 144 H CA -0.079 55.956 56.048 -0.022 0.000 1.484 144 H CB 0.683 30.422 29.762 -0.039 0.000 1.501 144 H HN 0.238 nan 8.280 nan 0.000 0.521 145 V N 6.638 126.276 119.914 -0.460 0.000 2.294 145 V HA 0.084 4.203 4.120 -0.003 0.000 0.272 145 V C 0.192 175.932 176.094 -0.590 0.000 1.027 145 V CA -0.840 61.145 62.300 -0.525 0.000 0.823 145 V CB 0.537 32.066 31.823 -0.490 0.000 1.030 145 V HN 0.766 nan 8.190 nan 0.000 0.457 146 Q N 3.736 123.160 119.800 -0.626 0.000 2.271 146 Q HA 0.498 4.837 4.340 -0.003 0.000 0.273 146 Q C -0.120 175.813 176.000 -0.112 0.000 1.051 146 Q CA 0.442 56.054 55.803 -0.318 0.000 0.901 146 Q CB 0.859 29.533 28.738 -0.106 0.000 1.174 146 Q HN 0.924 nan 8.270 nan 0.000 0.385 147 A N 4.860 127.629 122.820 -0.085 0.000 2.599 147 A HA 0.326 4.644 4.320 -0.003 0.000 0.281 147 A C -0.685 176.805 177.584 -0.156 0.000 1.137 147 A CA -0.683 51.321 52.037 -0.055 0.000 0.767 147 A CB 0.903 19.939 19.000 0.060 0.000 1.266 147 A HN 0.867 nan 8.150 nan 0.000 0.420 148 D N 0.830 121.045 120.400 -0.308 0.000 2.380 148 D HA 0.187 4.825 4.640 -0.003 0.000 0.212 148 D C -0.250 175.872 176.300 -0.298 0.000 1.021 148 D CA 0.774 54.501 54.000 -0.454 0.000 0.884 148 D CB 0.862 40.948 40.800 -1.190 0.000 1.001 148 D HN 0.408 nan 8.370 nan 0.000 0.506 149 L N 0.934 122.025 121.223 -0.219 0.000 2.588 149 L HA 0.364 4.702 4.340 -0.003 0.000 0.263 149 L C -1.762 175.096 176.870 -0.020 0.000 0.935 149 L CA -0.426 54.382 54.840 -0.053 0.000 0.891 149 L CB 2.297 44.409 42.059 0.089 0.000 1.318 149 L HN -0.254 nan 8.230 nan 0.000 0.409 150 I N 5.465 126.015 120.570 -0.033 0.000 2.353 150 I HA 0.409 4.577 4.170 -0.003 0.000 0.293 150 I C -0.347 175.777 176.117 0.011 0.000 0.992 150 I CA -0.201 61.084 61.300 -0.025 0.000 1.268 150 I CB 1.358 39.269 38.000 -0.147 0.000 1.387 150 I HN 0.452 nan 8.210 nan 0.000 0.478 151 I N 6.826 127.431 120.570 0.057 0.000 2.330 151 I HA 0.129 4.297 4.170 -0.003 0.000 0.286 151 I C -0.897 175.268 176.117 0.079 0.000 1.025 151 I CA -0.709 60.626 61.300 0.058 0.000 1.197 151 I CB 0.681 38.727 38.000 0.076 0.000 1.358 151 I HN 0.452 nan 8.210 nan 0.000 0.467 152 Y N 7.931 128.172 120.300 -0.098 0.000 2.535 152 Y HA 0.325 4.873 4.550 -0.003 0.000 0.349 152 Y C -0.158 175.679 175.900 -0.104 0.000 0.992 152 Y CA -1.240 56.801 58.100 -0.098 0.000 1.248 152 Y CB 0.488 38.869 38.460 -0.132 0.000 1.124 152 Y HN 0.381 nan 8.280 nan 0.000 0.520 153 L N 8.011 129.237 121.223 0.004 0.000 2.395 153 L HA 0.268 4.606 4.340 -0.003 0.000 0.268 153 L C 0.755 177.415 176.870 -0.351 0.000 1.223 153 L CA -0.026 54.702 54.840 -0.188 0.000 1.093 153 L CB -0.250 41.742 42.059 -0.111 0.000 1.349 153 L HN 0.479 nan 8.230 nan 0.000 0.427 154 R N 2.280 122.331 120.500 -0.749 0.000 2.442 154 R HA 0.282 4.620 4.340 -0.003 0.000 0.291 154 R C 0.105 176.224 176.300 -0.302 0.000 1.069 154 R CA 0.207 55.802 56.100 -0.841 0.000 1.022 154 R CB 0.772 30.502 30.300 -0.950 0.000 0.976 154 R HN 0.649 nan 8.270 nan 0.000 0.443 155 T N -0.345 114.126 114.554 -0.138 0.000 2.696 155 T HA 0.447 4.795 4.350 -0.003 0.000 0.291 155 T C -0.627 174.010 174.700 -0.105 0.000 1.095 155 T CA -0.898 61.152 62.100 -0.083 0.000 1.026 155 T CB 1.443 70.280 68.868 -0.051 0.000 1.390 155 T HN 0.510 nan 8.240 nan 0.000 0.513 156 S N -0.042 115.574 115.700 -0.139 0.000 2.475 156 S HA 0.555 5.023 4.470 -0.003 0.000 0.298 156 S C -2.198 172.284 174.600 -0.197 0.000 1.119 156 S CA -1.472 56.579 58.200 -0.247 0.000 1.085 156 S CB 1.351 64.466 63.200 -0.142 0.000 1.028 156 S HN 0.482 nan 8.310 nan 0.000 0.489 157 P HA -0.175 nan 4.420 nan 0.000 0.216 157 P C 0.923 178.225 177.300 0.003 0.000 1.154 157 P CA 1.468 64.506 63.100 -0.103 0.000 0.865 157 P CB 0.047 31.684 31.700 -0.105 0.000 0.789 158 E N -0.817 119.368 120.200 -0.025 0.000 2.051 158 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 158 E C 2.071 178.719 176.600 0.080 0.000 0.991 158 E CA 0.921 57.336 56.400 0.025 0.000 0.799 158 E CB -1.437 28.252 29.700 -0.018 0.000 0.748 158 E HN 0.041 nan 8.360 nan 0.000 0.449 159 V N 0.982 120.913 119.914 0.028 0.000 2.427 159 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 159 V C 2.170 178.292 176.094 0.048 0.000 1.051 159 V CA 1.747 64.066 62.300 0.031 0.000 1.048 159 V CB -0.807 31.016 31.823 -0.001 0.000 0.666 159 V HN 0.358 nan 8.190 nan 0.000 0.456 160 A N -0.826 122.023 122.820 0.049 0.000 1.877 160 A HA -0.270 4.048 4.320 -0.003 0.000 0.216 160 A C 2.161 179.800 177.584 0.091 0.000 1.186 160 A CA 2.019 54.093 52.037 0.061 0.000 0.620 160 A CB -0.849 18.187 19.000 0.060 0.000 0.822 160 A HN 0.618 nan 8.150 nan 0.000 0.443 161 Y N 0.717 121.027 120.300 0.016 0.000 2.151 161 Y HA -0.273 4.276 4.550 -0.003 0.000 0.284 161 Y C 2.394 178.307 175.900 0.020 0.000 1.166 161 Y CA 2.488 60.604 58.100 0.026 0.000 1.163 161 Y CB -0.184 38.288 38.460 0.020 0.000 0.974 161 Y HN 0.434 nan 8.280 nan 0.000 0.511 162 E N 0.644 120.921 120.200 0.128 0.000 2.007 162 E HA -0.234 4.115 4.350 -0.003 0.000 0.194 162 E C 2.450 179.032 176.600 -0.030 0.000 0.999 162 E CA 1.854 58.284 56.400 0.050 0.000 0.811 162 E CB -0.555 29.193 29.700 0.080 0.000 0.762 162 E HN 0.409 nan 8.360 nan 0.000 0.450 163 R N -0.236 120.261 120.500 -0.005 0.000 2.119 163 R HA -0.258 4.081 4.340 -0.003 0.000 0.246 163 R C 2.495 178.774 176.300 -0.035 0.000 1.146 163 R CA 2.386 58.480 56.100 -0.010 0.000 0.962 163 R CB -0.783 29.523 30.300 0.010 0.000 0.863 163 R HN 0.355 nan 8.270 nan 0.000 0.442 164 I N -0.152 120.378 120.570 -0.067 0.000 2.193 164 I HA -0.105 4.063 4.170 -0.003 0.000 0.240 164 I C 2.778 178.804 176.117 -0.152 0.000 1.084 164 I CA 2.350 63.594 61.300 -0.094 0.000 1.365 164 I CB -2.083 35.862 38.000 -0.092 0.000 1.064 164 I HN 0.513 nan 8.210 nan 0.000 0.410 165 R N 0.413 120.747 120.500 -0.276 0.000 2.119 165 R HA -0.243 4.095 4.340 -0.003 0.000 0.246 165 R C 2.430 178.658 176.300 -0.121 0.000 1.146 165 R CA 3.499 59.444 56.100 -0.259 0.000 0.962 165 R CB -2.077 28.013 30.300 -0.351 0.000 0.863 165 R HN 1.267 nan 8.270 nan 0.000 0.442 166 Q N -0.355 119.395 119.800 -0.083 0.000 2.170 166 Q HA 0.100 4.438 4.340 -0.003 0.000 0.203 166 Q C 2.101 178.079 176.000 -0.036 0.000 0.976 166 Q CA 1.970 57.748 55.803 -0.042 0.000 0.858 166 Q CB -1.133 27.591 28.738 -0.023 0.000 0.907 166 Q HN 1.100 nan 8.270 nan 0.000 0.433 175 V N 2.371 122.278 119.914 -0.011 0.000 2.673 175 V HA 0.573 4.691 4.120 -0.003 0.000 0.303 175 V C -1.431 174.776 176.094 0.188 0.000 1.046 175 V CA -0.475 61.873 62.300 0.081 0.000 1.126 175 V CB 0.067 32.029 31.823 0.231 0.000 0.934 175 V HN 0.687 nan 8.190 nan 0.000 0.487 176 P HA 0.124 nan 4.420 nan 0.000 0.268 176 P C 0.719 178.194 177.300 0.291 0.000 1.208 176 P CA -0.250 62.985 63.100 0.224 0.000 0.777 176 P CB 0.767 32.543 31.700 0.126 0.000 0.875 177 L N 2.783 124.111 121.223 0.175 0.000 2.093 177 L HA -0.094 4.245 4.340 -0.003 0.000 0.208 177 L C 2.090 179.015 176.870 0.092 0.000 1.085 177 L CA 1.933 56.814 54.840 0.068 0.000 0.755 177 L CB -0.820 41.068 42.059 -0.285 0.000 0.904 177 L HN 0.213 nan 8.230 nan 0.000 0.435 178 K N -1.635 118.820 120.400 0.091 0.000 2.103 178 K HA -0.273 4.046 4.320 -0.003 0.000 0.207 178 K C 2.137 178.837 176.600 0.166 0.000 1.048 178 K CA 1.824 58.172 56.287 0.102 0.000 0.930 178 K CB -0.462 32.091 32.500 0.088 0.000 0.716 178 K HN 0.447 nan 8.250 nan 0.000 0.444 179 Y N 0.898 121.246 120.300 0.080 0.000 2.145 179 Y HA -0.151 4.397 4.550 -0.004 0.000 0.286 179 Y C 1.520 177.485 175.900 0.109 0.000 1.145 179 Y CA 1.591 59.749 58.100 0.098 0.000 1.148 179 Y CB -0.202 38.328 38.460 0.116 0.000 0.981 179 Y HN -0.016 nan 8.280 nan 0.000 0.507 180 L N -0.152 121.160 121.223 0.149 0.000 2.131 180 L HA -0.272 4.066 4.340 -0.003 0.000 0.210 180 L C 2.436 179.340 176.870 0.057 0.000 1.092 180 L CA 1.546 56.428 54.840 0.071 0.000 0.759 180 L CB -0.580 41.573 42.059 0.158 0.000 0.903 180 L HN 0.297 nan 8.230 nan 0.000 0.435 181 Q N -0.195 119.646 119.800 0.068 0.000 2.046 181 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 181 Q C 2.158 178.215 176.000 0.096 0.000 0.975 181 Q CA 1.469 57.325 55.803 0.088 0.000 0.836 181 Q CB -0.042 28.733 28.738 0.062 0.000 0.896 181 Q HN 0.492 nan 8.270 nan 0.000 0.428 182 E N 0.631 120.853 120.200 0.036 0.000 2.049 182 E HA -0.215 4.133 4.350 -0.003 0.000 0.198 182 E C 2.007 178.578 176.600 -0.048 0.000 1.007 182 E CA 1.105 57.504 56.400 -0.003 0.000 0.809 182 E CB -0.133 29.559 29.700 -0.014 0.000 0.749 182 E HN 0.264 nan 8.360 nan 0.000 0.450 183 L N 0.028 121.165 121.223 -0.143 0.000 2.046 183 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 183 L C 2.607 179.542 176.870 0.109 0.000 1.077 183 L CA 1.512 56.270 54.840 -0.137 0.000 0.747 183 L CB -0.402 41.479 42.059 -0.297 0.000 0.896 183 L HN 0.259 nan 8.230 nan 0.000 0.432 184 H N -0.010 119.079 119.070 0.031 0.000 2.319 184 H HA -0.189 4.365 4.556 -0.003 0.000 0.299 184 H C 2.174 177.577 175.328 0.123 0.000 1.092 184 H CA 1.834 57.934 56.048 0.088 0.000 1.302 184 H CB 0.175 29.970 29.762 0.054 0.000 1.373 184 H HN 0.157 nan 8.280 nan 0.000 0.497 185 E N 0.422 120.641 120.200 0.031 0.000 2.110 185 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 185 E C 2.609 179.197 176.600 -0.020 0.000 0.988 185 E CA 0.980 57.371 56.400 -0.014 0.000 0.804 185 E CB -0.355 29.377 29.700 0.054 0.000 0.745 185 E HN 0.534 nan 8.360 nan 0.000 0.458 186 L N -0.171 121.049 121.223 -0.004 0.000 2.056 186 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 186 L C 2.421 179.287 176.870 -0.005 0.000 1.078 186 L CA 1.257 56.083 54.840 -0.024 0.000 0.749 186 L CB -0.445 41.563 42.059 -0.085 0.000 0.901 186 L HN 0.170 nan 8.230 nan 0.000 0.433 187 H N -0.543 118.504 119.070 -0.038 0.000 2.353 187 H HA -0.142 4.412 4.556 -0.003 0.000 0.300 187 H C 2.309 177.492 175.328 -0.242 0.000 1.090 187 H CA 1.354 57.368 56.048 -0.058 0.000 1.327 187 H CB 0.120 29.829 29.762 -0.088 0.000 1.383 187 H HN 0.214 nan 8.280 nan 0.000 0.508 188 E N 0.555 120.680 120.200 -0.125 0.000 2.058 188 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 188 E C 1.776 178.208 176.600 -0.280 0.000 0.997 188 E CA 1.165 57.418 56.400 -0.246 0.000 0.801 188 E CB -0.192 29.347 29.700 -0.269 0.000 0.746 188 E HN 0.553 nan 8.360 nan 0.000 0.450 189 D N -0.065 120.299 120.400 -0.060 0.000 2.104 189 D HA -0.174 4.464 4.640 -0.003 0.000 0.194 189 D C 1.679 177.979 176.300 -0.001 0.000 0.994 189 D CA 0.930 54.956 54.000 0.042 0.000 0.830 189 D CB -0.495 40.340 40.800 0.059 0.000 0.959 189 D HN 0.276 nan 8.370 nan 0.000 0.452 190 W N 1.235 122.398 121.300 -0.229 0.000 2.381 190 W HA -0.018 4.641 4.660 -0.002 0.000 0.301 190 W C 1.748 178.106 176.519 -0.269 0.000 1.205 190 W CA 1.022 58.199 57.345 -0.280 0.000 1.285 190 W CB -0.457 28.836 29.460 -0.278 0.000 1.133 190 W HN -0.065 nan 8.180 nan 0.000 0.521 191 L N -0.308 120.603 121.223 -0.520 0.000 2.470 191 L HA 0.008 4.347 4.340 -0.003 0.000 0.219 191 L C 1.997 178.626 176.870 -0.403 0.000 1.071 191 L CA -0.010 54.400 54.840 -0.718 0.000 0.850 191 L CB -0.257 41.195 42.059 -1.012 0.000 1.040 191 L HN -0.090 nan 8.230 nan 0.000 0.475 192 I N -1.360 118.994 120.570 -0.359 0.000 3.136 192 I HA 0.009 4.178 4.170 -0.003 0.000 0.262 192 I C 1.275 177.258 176.117 -0.223 0.000 1.132 192 I CA 0.679 61.793 61.300 -0.309 0.000 1.450 192 I CB -0.865 36.886 38.000 -0.415 0.000 1.315 192 I HN 0.186 nan 8.210 nan 0.000 0.460 193 H N 3.081 122.117 119.070 -0.057 0.000 2.989 193 H HA 0.220 4.775 4.556 -0.003 0.000 0.284 193 H C 0.696 175.990 175.328 -0.057 0.000 1.440 193 H CA -0.323 55.698 56.048 -0.045 0.000 1.209 193 H CB -0.803 28.939 29.762 -0.033 0.000 1.453 193 H HN 0.332 nan 8.280 nan 0.000 0.550 201 K N 3.587 123.947 120.400 -0.065 0.000 2.412 201 K HA 0.458 4.777 4.320 -0.003 0.000 0.281 201 K C -0.124 176.439 176.600 -0.062 0.000 1.027 201 K CA 0.008 56.268 56.287 -0.046 0.000 0.989 201 K CB 1.036 33.539 32.500 0.005 0.000 0.935 201 K HN 0.597 nan 8.250 nan 0.000 0.475 202 V N 4.122 123.990 119.914 -0.077 0.000 2.547 202 V HA 0.400 4.518 4.120 -0.003 0.000 0.299 202 V C -0.353 175.724 176.094 -0.029 0.000 1.040 202 V CA -1.058 61.187 62.300 -0.091 0.000 0.913 202 V CB 1.713 33.437 31.823 -0.165 0.000 0.992 202 V HN 0.518 nan 8.190 nan 0.000 0.449 203 L N 5.001 126.225 121.223 0.001 0.000 2.388 203 L HA 0.558 4.896 4.340 -0.003 0.000 0.267 203 L C -0.487 176.398 176.870 0.024 0.000 0.995 203 L CA -0.026 54.828 54.840 0.022 0.000 0.864 203 L CB 1.634 43.722 42.059 0.048 0.000 1.216 203 L HN 0.496 nan 8.230 nan 0.000 0.430 204 V N 5.785 125.704 119.914 0.009 0.000 2.530 204 V HA 0.355 4.473 4.120 -0.003 0.000 0.282 204 V C 0.225 176.270 176.094 -0.082 0.000 1.048 204 V CA -0.307 61.971 62.300 -0.038 0.000 0.997 204 V CB 1.066 32.864 31.823 -0.042 0.000 0.987 204 V HN 0.525 nan 8.190 nan 0.000 0.477 205 L N 3.237 124.370 121.223 -0.151 0.000 2.362 205 L HA 0.522 4.861 4.340 -0.003 0.000 0.271 205 L C -0.459 176.309 176.870 -0.169 0.000 1.002 205 L CA -0.756 54.005 54.840 -0.132 0.000 0.818 205 L CB 2.129 44.105 42.059 -0.140 0.000 1.298 205 L HN 0.544 nan 8.230 nan 0.000 0.420 206 D N 2.246 122.580 120.400 -0.110 0.000 2.352 206 D HA 0.300 4.939 4.640 -0.003 0.000 0.245 206 D C 0.292 176.544 176.300 -0.081 0.000 1.224 206 D CA -0.057 53.882 54.000 -0.101 0.000 0.879 206 D CB 1.555 42.318 40.800 -0.062 0.000 1.057 206 D HN 0.582 nan 8.370 nan 0.000 0.491 207 A N 4.127 126.887 122.820 -0.099 0.000 2.684 207 A HA 0.217 4.536 4.320 -0.003 0.000 0.288 207 A C 0.176 177.737 177.584 -0.038 0.000 1.337 207 A CA -0.511 51.489 52.037 -0.061 0.000 0.946 207 A CB -0.007 18.948 19.000 -0.074 0.000 1.093 207 A HN 0.440 nan 8.150 nan 0.000 0.543 208 D N 0.000 120.378 120.400 -0.036 0.000 6.856 208 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 208 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 208 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683