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 2xk8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXXRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFXX XXXXXXXXXX XXXFVGTPYY MSPEQMNXXX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.693 174.600 0.155 0.000 1.055 3 S CA 0.000 58.291 58.200 0.152 0.000 1.107 3 S CB 0.000 63.267 63.200 0.112 0.000 0.593 4 R N -0.007 120.597 120.500 0.173 0.000 2.750 4 R HA 0.945 5.288 4.340 0.006 0.000 0.281 4 R C 1.208 177.647 176.300 0.231 0.000 0.972 4 R CA -0.041 56.151 56.100 0.153 0.000 0.912 4 R CB 0.139 30.495 30.300 0.094 0.000 1.187 4 R HN 0.787 nan 8.270 nan 0.000 0.464 5 A N 0.483 123.396 122.820 0.154 0.000 1.978 5 A HA -0.166 4.158 4.320 0.006 0.000 0.220 5 A C 1.736 179.477 177.584 0.261 0.000 1.170 5 A CA 2.141 54.277 52.037 0.165 0.000 0.636 5 A CB -0.308 18.625 19.000 -0.111 0.000 0.810 5 A HN 0.930 nan 8.150 nan 0.000 0.448 6 E N 0.310 120.597 120.200 0.146 0.000 2.265 6 E HA -0.147 4.207 4.350 0.006 0.000 0.196 6 E C 1.019 177.647 176.600 0.047 0.000 0.996 6 E CA 1.053 57.507 56.400 0.090 0.000 0.832 6 E CB -0.163 29.568 29.700 0.051 0.000 0.756 6 E HN 0.523 nan 8.360 nan 0.000 0.491 7 D N -0.674 119.745 120.400 0.033 0.000 2.350 7 D HA -0.083 4.560 4.640 0.006 0.000 0.216 7 D C -0.368 175.689 176.300 -0.405 0.000 0.968 7 D CA 0.954 54.833 54.000 -0.203 0.000 0.894 7 D CB 0.099 40.711 40.800 -0.314 0.000 0.909 7 D HN 0.223 nan 8.370 nan 0.000 0.520 8 Y N -0.262 120.015 120.300 -0.038 0.000 2.499 8 Y HA 0.369 4.922 4.550 0.006 0.000 0.347 8 Y C 0.135 175.930 175.900 -0.175 0.000 0.987 8 Y CA -1.185 56.825 58.100 -0.149 0.000 1.044 8 Y CB 1.673 39.978 38.460 -0.259 0.000 1.245 8 Y HN -0.359 nan 8.280 nan 0.000 0.461 9 E N 1.414 121.567 120.200 -0.079 0.000 2.145 9 E HA 0.529 4.883 4.350 0.006 0.000 0.270 9 E C -1.505 174.961 176.600 -0.224 0.000 0.906 9 E CA -0.718 55.616 56.400 -0.111 0.000 0.761 9 E CB 1.242 30.892 29.700 -0.084 0.000 1.116 9 E HN 0.480 nan 8.360 nan 0.000 0.408 10 V N 6.685 126.474 119.914 -0.209 0.000 2.521 10 V HA -0.026 4.098 4.120 0.006 0.000 0.286 10 V C 1.268 177.265 176.094 -0.163 0.000 1.034 10 V CA 0.409 62.554 62.300 -0.259 0.000 1.045 10 V CB 0.721 32.489 31.823 -0.091 0.000 0.974 10 V HN 0.848 nan 8.190 nan 0.000 0.480 11 L N 5.069 126.154 121.223 -0.231 0.000 2.130 11 L HA 0.229 4.572 4.340 0.006 0.000 0.200 11 L C 0.356 177.280 176.870 0.089 0.000 1.075 11 L CA 0.882 55.669 54.840 -0.089 0.000 0.768 11 L CB -0.017 41.946 42.059 -0.160 0.000 0.933 11 L HN 0.840 nan 8.230 nan 0.000 0.451 12 Y N -4.428 115.822 120.300 -0.083 0.000 2.774 12 Y HA 0.365 4.919 4.550 0.006 0.000 0.346 12 Y C -0.790 175.103 175.900 -0.011 0.000 1.222 12 Y CA -1.507 56.575 58.100 -0.030 0.000 1.088 12 Y CB 0.297 38.745 38.460 -0.019 0.000 1.354 12 Y HN -0.361 nan 8.280 nan 0.000 0.455 13 T N 2.600 117.276 114.554 0.203 0.000 2.832 13 T HA 0.373 4.726 4.350 0.006 0.000 0.296 13 T C 1.024 175.853 174.700 0.216 0.000 0.968 13 T CA -0.181 62.007 62.100 0.146 0.000 1.107 13 T CB 0.633 69.593 68.868 0.153 0.000 0.916 13 T HN 0.666 nan 8.240 nan 0.000 0.517 14 I N 1.577 122.231 120.570 0.139 0.000 2.385 14 I HA 0.270 4.444 4.170 0.006 0.000 0.244 14 I C 1.492 177.723 176.117 0.191 0.000 1.089 14 I CA 0.455 61.871 61.300 0.192 0.000 1.410 14 I CB 0.074 38.170 38.000 0.160 0.000 1.117 14 I HN 0.695 nan 8.210 nan 0.000 0.429 15 G N -0.837 108.066 108.800 0.172 0.000 2.682 15 G HA2 0.613 4.576 3.960 0.006 0.000 0.290 15 G HA3 0.613 4.576 3.960 0.006 0.000 0.290 15 G C -1.194 173.798 174.900 0.152 0.000 1.425 15 G CA -0.189 45.016 45.100 0.175 0.000 0.807 15 G HN -0.066 nan 8.290 nan 0.000 0.482 22 C N 4.066 123.443 119.300 0.127 0.000 2.379 22 C HA 0.654 5.117 4.460 0.006 0.000 0.323 22 C C -0.953 174.117 174.990 0.133 0.000 1.262 22 C CA -0.078 59.022 59.018 0.135 0.000 1.581 22 C CB 1.228 29.012 27.740 0.074 0.000 2.221 22 C HN 0.837 nan 8.230 nan 0.000 0.497 23 Q N 3.555 123.434 119.800 0.131 0.000 2.372 23 Q HA 0.364 4.707 4.340 0.006 0.000 0.273 23 Q C -1.300 174.522 176.000 -0.297 0.000 1.078 23 Q CA -0.592 55.179 55.803 -0.054 0.000 0.806 23 Q CB 2.557 31.312 28.738 0.029 0.000 1.332 23 Q HN 0.734 nan 8.270 nan 0.000 0.435 24 K N 3.345 123.455 120.400 -0.483 0.000 2.276 24 K HA 0.443 4.767 4.320 0.006 0.000 0.283 24 K C -0.571 175.641 176.600 -0.647 0.000 1.044 24 K CA -0.095 55.807 56.287 -0.642 0.000 0.944 24 K CB 0.435 32.358 32.500 -0.962 0.000 1.012 24 K HN 0.617 nan 8.250 nan 0.000 0.472 25 I N 0.100 120.312 120.570 -0.597 0.000 3.042 25 I HA 0.576 4.749 4.170 0.006 0.000 0.310 25 I C -1.307 174.593 176.117 -0.362 0.000 1.117 25 I CA -1.286 59.669 61.300 -0.575 0.000 1.003 25 I CB 2.205 39.657 38.000 -0.913 0.000 1.228 25 I HN 0.558 nan 8.210 nan 0.000 0.443 26 R N 3.042 123.391 120.500 -0.252 0.000 2.476 26 R HA 0.439 4.782 4.340 0.006 0.000 0.305 26 R C -0.932 175.311 176.300 -0.095 0.000 0.965 26 R CA -0.771 55.235 56.100 -0.156 0.000 0.867 26 R CB 1.764 31.976 30.300 -0.146 0.000 1.176 26 R HN 0.879 nan 8.270 nan 0.000 0.447 27 R N 3.900 124.351 120.500 -0.082 0.000 2.370 27 R HA 0.032 4.375 4.340 0.006 0.000 0.309 27 R C 0.461 176.624 176.300 -0.228 0.000 1.059 27 R CA 0.289 56.246 56.100 -0.238 0.000 0.981 27 R CB 0.719 30.892 30.300 -0.211 0.000 0.972 27 R HN 0.674 nan 8.270 nan 0.000 0.437 28 K N 1.484 121.723 120.400 -0.268 0.000 2.097 28 K HA -0.156 4.168 4.320 0.006 0.000 0.206 28 K C 1.970 178.483 176.600 -0.145 0.000 1.049 28 K CA 1.944 58.126 56.287 -0.175 0.000 0.933 28 K CB 0.062 32.466 32.500 -0.160 0.000 0.717 28 K HN 0.738 nan 8.250 nan 0.000 0.442 29 S N 1.589 117.187 115.700 -0.170 0.000 2.382 29 S HA -0.158 4.316 4.470 0.006 0.000 0.228 29 S C 1.356 175.899 174.600 -0.095 0.000 1.027 29 S CA 1.714 59.840 58.200 -0.122 0.000 0.991 29 S CB -0.177 62.948 63.200 -0.126 0.000 0.823 29 S HN 0.427 nan 8.310 nan 0.000 0.469 30 D N -1.441 118.898 120.400 -0.102 0.000 2.525 30 D HA 0.265 4.909 4.640 0.006 0.000 0.231 30 D C 1.254 177.510 176.300 -0.073 0.000 1.216 30 D CA 0.454 54.408 54.000 -0.076 0.000 0.813 30 D CB -0.325 40.433 40.800 -0.069 0.000 1.108 30 D HN 0.626 nan 8.370 nan 0.000 0.524 31 G N 1.370 110.117 108.800 -0.089 0.000 2.162 31 G HA2 -0.359 3.604 3.960 0.006 0.000 0.260 31 G HA3 -0.359 3.604 3.960 0.006 0.000 0.260 31 G C 0.201 175.052 174.900 -0.081 0.000 0.976 31 G CA 0.338 45.390 45.100 -0.080 0.000 0.655 31 G HN 0.607 nan 8.290 nan 0.000 0.533 32 K N 0.843 121.189 120.400 -0.090 0.000 2.447 32 K HA 0.336 4.660 4.320 0.006 0.000 0.281 32 K C 0.864 177.405 176.600 -0.099 0.000 1.031 32 K CA -0.501 55.734 56.287 -0.088 0.000 1.019 32 K CB 0.111 32.544 32.500 -0.111 0.000 0.918 32 K HN 0.099 nan 8.250 nan 0.000 0.476 33 I N 6.709 127.226 120.570 -0.089 0.000 2.416 33 I HA 0.194 4.368 4.170 0.006 0.000 0.288 33 I C 0.313 176.366 176.117 -0.107 0.000 1.051 33 I CA -0.010 61.208 61.300 -0.137 0.000 1.375 33 I CB 0.099 38.008 38.000 -0.151 0.000 1.407 33 I HN 0.668 nan 8.210 nan 0.000 0.516 34 L N 6.093 127.214 121.223 -0.171 0.000 2.357 34 L HA 0.742 5.086 4.340 0.006 0.000 0.244 34 L C -0.491 176.275 176.870 -0.173 0.000 1.115 34 L CA -1.010 53.767 54.840 -0.105 0.000 0.919 34 L CB 2.241 44.227 42.059 -0.121 0.000 1.532 34 L HN 0.409 nan 8.230 nan 0.000 0.416 35 V N -2.156 117.706 119.914 -0.087 0.000 3.040 35 V HA 0.785 4.909 4.120 0.006 0.000 0.312 35 V C -2.056 174.032 176.094 -0.011 0.000 1.115 35 V CA -0.385 61.840 62.300 -0.125 0.000 0.998 35 V CB 2.172 33.985 31.823 -0.017 0.000 1.042 35 V HN 0.817 nan 8.190 nan 0.000 0.433 36 W N 2.072 123.321 121.300 -0.085 0.000 2.950 36 W HA 0.828 5.491 4.660 0.005 0.000 0.340 36 W C -1.060 175.463 176.519 0.007 0.000 1.139 36 W CA -2.123 55.200 57.345 -0.037 0.000 1.188 36 W CB 1.393 30.817 29.460 -0.061 0.000 1.426 36 W HN 0.905 nan 8.180 nan 0.000 0.531 37 K N 1.815 122.389 120.400 0.290 0.000 2.244 37 K HA 0.344 4.667 4.320 0.006 0.000 0.260 37 K C -0.626 175.964 176.600 -0.017 0.000 0.951 37 K CA -0.305 56.053 56.287 0.118 0.000 0.826 37 K CB 1.407 33.920 32.500 0.021 0.000 1.108 37 K HN 0.628 nan 8.250 nan 0.000 0.433 38 E N 4.329 124.487 120.200 -0.071 0.000 2.200 38 E HA 0.196 4.549 4.350 0.006 0.000 0.283 38 E C -0.856 175.608 176.600 -0.227 0.000 1.015 38 E CA -0.709 55.519 56.400 -0.285 0.000 0.819 38 E CB 1.004 30.582 29.700 -0.203 0.000 1.081 38 E HN 0.307 nan 8.360 nan 0.000 0.397 39 L N 3.544 124.596 121.223 -0.286 0.000 2.342 39 L HA 0.235 4.579 4.340 0.006 0.000 0.276 39 L C -0.217 176.555 176.870 -0.163 0.000 0.997 39 L CA -0.685 54.059 54.840 -0.160 0.000 0.838 39 L CB 1.110 43.113 42.059 -0.092 0.000 1.224 39 L HN 0.504 nan 8.230 nan 0.000 0.416 40 D N 3.076 123.379 120.400 -0.161 0.000 2.374 40 D HA 0.031 4.674 4.640 0.006 0.000 0.240 40 D C 0.614 176.824 176.300 -0.150 0.000 1.229 40 D CA -0.158 53.711 54.000 -0.219 0.000 0.895 40 D CB 0.635 41.324 40.800 -0.186 0.000 1.046 40 D HN 0.462 nan 8.370 nan 0.000 0.498 41 Y N 1.579 121.810 120.300 -0.116 0.000 2.461 41 Y HA 0.389 4.943 4.550 0.007 0.000 0.277 41 Y C 1.796 177.656 175.900 -0.067 0.000 1.182 41 Y CA -0.358 57.691 58.100 -0.086 0.000 1.276 41 Y CB -0.103 38.303 38.460 -0.088 0.000 1.087 41 Y HN 0.263 nan 8.280 nan 0.000 0.519 42 G N 0.059 108.637 108.800 -0.371 0.000 2.479 42 G HA2 -0.248 3.715 3.960 0.006 0.000 0.220 42 G HA3 -0.248 3.715 3.960 0.006 0.000 0.220 42 G C 1.484 176.333 174.900 -0.085 0.000 1.115 42 G CA 1.066 46.011 45.100 -0.258 0.000 0.757 42 G HN 0.444 nan 8.290 nan 0.000 0.560 43 S N -0.411 115.257 115.700 -0.053 0.000 2.568 43 S HA 0.430 4.903 4.470 0.006 0.000 0.232 43 S C 0.858 175.461 174.600 0.004 0.000 0.975 43 S CA -0.491 57.694 58.200 -0.023 0.000 0.949 43 S CB -0.226 62.955 63.200 -0.031 0.000 0.829 43 S HN 0.226 nan 8.310 nan 0.000 0.479 44 M N 2.132 121.753 119.600 0.035 0.000 2.342 44 M HA 0.280 4.763 4.480 0.006 0.000 0.332 44 M C 0.712 177.034 176.300 0.036 0.000 1.166 44 M CA -0.464 54.860 55.300 0.041 0.000 1.086 44 M CB 1.420 34.060 32.600 0.067 0.000 1.541 44 M HN 0.223 nan 8.290 nan 0.000 0.462 45 T N -1.460 113.104 114.554 0.018 0.000 2.816 45 T HA 0.324 4.677 4.350 0.006 0.000 0.282 45 T C 1.246 175.949 174.700 0.006 0.000 0.993 45 T CA -0.058 62.048 62.100 0.010 0.000 0.994 45 T CB 0.878 69.747 68.868 0.001 0.000 1.025 45 T HN 0.762 nan 8.240 nan 0.000 0.529 46 E N 0.404 120.603 120.200 -0.000 0.000 2.118 46 E HA -0.031 4.323 4.350 0.006 0.000 0.195 46 E C 2.461 179.050 176.600 -0.019 0.000 0.992 46 E CA 1.868 58.262 56.400 -0.011 0.000 0.804 46 E CB -1.336 28.357 29.700 -0.011 0.000 0.741 46 E HN 0.948 nan 8.360 nan 0.000 0.458 47 A N 0.903 123.714 122.820 -0.014 0.000 1.902 47 A HA -0.203 4.121 4.320 0.006 0.000 0.217 47 A C 2.206 179.778 177.584 -0.019 0.000 1.181 47 A CA 1.789 53.816 52.037 -0.017 0.000 0.623 47 A CB -0.299 18.694 19.000 -0.012 0.000 0.818 47 A HN 0.595 nan 8.150 nan 0.000 0.443 48 E N -0.252 119.940 120.200 -0.015 0.000 2.106 48 E HA -0.144 4.209 4.350 0.006 0.000 0.192 48 E C 2.002 178.586 176.600 -0.027 0.000 0.984 48 E CA 1.106 57.497 56.400 -0.015 0.000 0.806 48 E CB -0.126 29.571 29.700 -0.004 0.000 0.750 48 E HN 0.567 nan 8.360 nan 0.000 0.458 49 K N 0.405 120.785 120.400 -0.034 0.000 2.097 49 K HA -0.171 4.152 4.320 0.006 0.000 0.205 49 K C 2.654 179.204 176.600 -0.083 0.000 1.050 49 K CA 1.421 57.664 56.287 -0.074 0.000 0.938 49 K CB -0.188 32.252 32.500 -0.099 0.000 0.718 49 K HN 0.125 nan 8.250 nan 0.000 0.442 50 Q N 0.569 120.333 119.800 -0.060 0.000 2.050 50 Q HA -0.193 4.151 4.340 0.006 0.000 0.202 50 Q C 2.353 178.323 176.000 -0.050 0.000 0.980 50 Q CA 2.508 58.278 55.803 -0.054 0.000 0.840 50 Q CB -1.352 27.362 28.738 -0.040 0.000 0.898 50 Q HN 0.497 nan 8.270 nan 0.000 0.424 51 M N 0.003 119.578 119.600 -0.041 0.000 2.149 51 M HA 0.173 4.656 4.480 0.006 0.000 0.261 51 M C 2.518 178.789 176.300 -0.047 0.000 1.064 51 M CA 2.280 57.557 55.300 -0.038 0.000 1.102 51 M CB -1.188 31.395 32.600 -0.028 0.000 1.369 51 M HN 0.599 nan 8.290 nan 0.000 0.408 52 L N 0.526 121.715 121.223 -0.057 0.000 2.046 52 L HA 0.034 4.378 4.340 0.006 0.000 0.208 52 L C 2.768 179.588 176.870 -0.082 0.000 1.077 52 L CA 2.261 57.059 54.840 -0.070 0.000 0.747 52 L CB -0.788 41.222 42.059 -0.080 0.000 0.896 52 L HN 0.386 nan 8.230 nan 0.000 0.432 53 V N -1.329 118.533 119.914 -0.087 0.000 2.295 53 V HA -0.309 3.814 4.120 0.006 0.000 0.246 53 V C 2.502 178.557 176.094 -0.066 0.000 1.049 53 V CA 2.886 65.136 62.300 -0.084 0.000 1.024 53 V CB -1.288 30.485 31.823 -0.084 0.000 0.648 53 V HN 0.611 nan 8.190 nan 0.000 0.447 54 S N -0.367 115.299 115.700 -0.056 0.000 2.368 54 S HA -0.248 4.225 4.470 0.006 0.000 0.225 54 S C 1.891 176.459 174.600 -0.053 0.000 1.030 54 S CA 1.571 59.743 58.200 -0.047 0.000 0.999 54 S CB -0.507 62.671 63.200 -0.037 0.000 0.844 54 S HN 0.800 nan 8.310 nan 0.000 0.459 55 E N 0.810 120.974 120.200 -0.060 0.000 2.110 55 E HA -0.069 4.284 4.350 0.006 0.000 0.193 55 E C 2.067 178.606 176.600 -0.102 0.000 0.988 55 E CA 1.231 57.588 56.400 -0.072 0.000 0.804 55 E CB -0.290 29.368 29.700 -0.069 0.000 0.745 55 E HN 0.385 nan 8.360 nan 0.000 0.458 56 V N 1.872 121.725 119.914 -0.102 0.000 2.453 56 V HA -0.186 3.937 4.120 0.006 0.000 0.247 56 V C 1.696 177.732 176.094 -0.096 0.000 1.048 56 V CA 1.364 63.592 62.300 -0.120 0.000 1.049 56 V CB -0.384 31.380 31.823 -0.099 0.000 0.672 56 V HN 0.241 nan 8.190 nan 0.000 0.457 57 N N 0.180 118.840 118.700 -0.067 0.000 2.309 57 N HA -0.024 4.719 4.740 0.006 0.000 0.182 57 N C 1.649 177.134 175.510 -0.042 0.000 1.018 57 N CA 1.065 54.089 53.050 -0.044 0.000 0.876 57 N CB -0.214 38.253 38.487 -0.033 0.000 0.972 57 N HN 0.412 nan 8.380 nan 0.000 0.434 58 L N -0.491 120.698 121.223 -0.056 0.000 2.209 58 L HA -0.001 4.342 4.340 0.006 0.000 0.207 58 L C 1.642 178.475 176.870 -0.063 0.000 1.094 58 L CA 0.230 55.042 54.840 -0.047 0.000 0.790 58 L CB -0.205 41.828 42.059 -0.043 0.000 0.932 58 L HN 0.057 nan 8.230 nan 0.000 0.447 59 L N 0.718 121.866 121.223 -0.126 0.000 2.046 59 L HA -0.198 4.145 4.340 0.006 0.000 0.208 59 L C 3.258 180.093 176.870 -0.058 0.000 1.077 59 L CA 2.242 56.959 54.840 -0.204 0.000 0.747 59 L CB -1.212 40.533 42.059 -0.524 0.000 0.896 59 L HN 0.212 nan 8.230 nan 0.000 0.432 60 R N 0.383 120.860 120.500 -0.037 0.000 2.193 60 R HA -0.165 4.178 4.340 0.006 0.000 0.229 60 R C 1.945 178.260 176.300 0.025 0.000 1.110 60 R CA 1.525 57.637 56.100 0.021 0.000 0.988 60 R CB -1.426 28.883 30.300 0.015 0.000 0.871 60 R HN 0.782 nan 8.270 nan 0.000 0.458 61 E N -0.188 120.020 120.200 0.014 0.000 2.230 61 E HA 0.021 4.375 4.350 0.006 0.000 0.192 61 E C 0.381 176.999 176.600 0.031 0.000 0.987 61 E CA -0.051 56.360 56.400 0.018 0.000 0.841 61 E CB -0.099 29.607 29.700 0.010 0.000 0.783 61 E HN 0.482 nan 8.360 nan 0.000 0.481 62 L N 2.519 123.769 121.223 0.045 0.000 2.515 62 L HA 0.142 4.485 4.340 0.006 0.000 0.281 62 L C -0.445 176.464 176.870 0.064 0.000 1.131 62 L CA 0.287 55.164 54.840 0.063 0.000 0.905 62 L CB 0.234 42.344 42.059 0.085 0.000 1.246 62 L HN 0.062 nan 8.230 nan 0.000 0.463 63 K N 3.698 124.133 120.400 0.059 0.000 2.521 63 K HA 0.460 4.783 4.320 0.006 0.000 0.248 63 K C -0.971 175.679 176.600 0.083 0.000 0.978 63 K CA -0.682 55.627 56.287 0.038 0.000 0.947 63 K CB 1.369 33.876 32.500 0.011 0.000 1.165 63 K HN 0.392 nan 8.250 nan 0.000 0.445 64 H N 2.621 121.661 119.070 -0.051 0.000 3.085 64 H HA 0.155 4.714 4.556 0.005 0.000 0.356 64 H C -2.525 172.732 175.328 -0.119 0.000 1.178 64 H CA -1.682 54.323 56.048 -0.072 0.000 1.214 64 H CB 2.411 32.142 29.762 -0.052 0.000 1.881 64 H HN 0.194 nan 8.280 nan 0.000 0.538 65 P HA -0.001 nan 4.420 nan 0.000 0.222 65 P C 0.071 177.309 177.300 -0.103 0.000 1.147 65 P CA 1.174 64.052 63.100 -0.370 0.000 0.790 65 P CB 0.327 31.381 31.700 -1.076 0.000 0.780 66 N N -1.132 117.694 118.700 0.211 0.000 2.238 66 N HA 0.219 4.962 4.740 0.006 0.000 0.222 66 N C -0.149 175.416 175.510 0.091 0.000 1.133 66 N CA -0.097 53.040 53.050 0.145 0.000 0.854 66 N CB 0.243 38.813 38.487 0.138 0.000 1.041 66 N HN 0.126 nan 8.380 nan 0.000 0.510 67 I N 0.820 121.450 120.570 0.100 0.000 2.465 67 I HA 0.246 4.420 4.170 0.006 0.000 0.291 67 I C -0.099 176.014 176.117 -0.006 0.000 1.014 67 I CA -1.191 60.137 61.300 0.047 0.000 1.093 67 I CB 2.264 40.288 38.000 0.041 0.000 1.267 67 I HN -0.235 nan 8.210 nan 0.000 0.431 68 V N 5.449 125.336 119.914 -0.045 0.000 2.557 68 V HA -0.047 4.077 4.120 0.006 0.000 0.301 68 V C 0.599 176.431 176.094 -0.436 0.000 1.026 68 V CA 0.212 62.370 62.300 -0.237 0.000 1.137 68 V CB 0.180 31.802 31.823 -0.336 0.000 0.917 68 V HN 0.605 nan 8.190 nan 0.000 0.484 69 R N 4.969 125.226 120.500 -0.406 0.000 2.298 69 R HA 0.247 4.590 4.340 0.006 0.000 0.310 69 R C -1.203 174.704 176.300 -0.656 0.000 1.068 69 R CA -0.007 55.818 56.100 -0.458 0.000 0.957 69 R CB 0.073 30.091 30.300 -0.471 0.000 1.003 69 R HN 0.550 nan 8.270 nan 0.000 0.454 70 Y N 4.734 124.889 120.300 -0.240 0.000 2.335 70 Y HA 0.202 4.756 4.550 0.006 0.000 0.339 70 Y C 0.192 175.984 175.900 -0.180 0.000 0.987 70 Y CA -0.209 57.807 58.100 -0.139 0.000 1.140 70 Y CB 1.074 39.499 38.460 -0.057 0.000 1.173 70 Y HN 0.661 nan 8.280 nan 0.000 0.486 71 Y N 0.036 120.421 120.300 0.143 0.000 2.441 71 Y HA 0.095 4.650 4.550 0.008 0.000 0.288 71 Y C 0.582 176.553 175.900 0.119 0.000 1.118 71 Y CA 0.544 58.710 58.100 0.110 0.000 1.215 71 Y CB 0.848 39.364 38.460 0.093 0.000 1.118 71 Y HN 0.501 nan 8.280 nan 0.000 0.547 72 D N -1.204 119.365 120.400 0.280 0.000 2.694 72 D HA 0.246 4.890 4.640 0.006 0.000 0.260 72 D C -1.531 174.863 176.300 0.157 0.000 1.250 72 D CA -0.810 53.313 54.000 0.206 0.000 0.763 72 D CB 1.302 42.244 40.800 0.236 0.000 1.311 72 D HN 0.127 nan 8.370 nan 0.000 0.420 73 R N 1.522 122.091 120.500 0.115 0.000 2.575 73 R HA 0.774 5.118 4.340 0.006 0.000 0.293 73 R C -0.900 175.450 176.300 0.084 0.000 0.983 73 R CA -0.819 55.328 56.100 0.079 0.000 0.887 73 R CB 1.332 31.651 30.300 0.031 0.000 1.184 73 R HN 0.297 nan 8.270 nan 0.000 0.445 74 I N 3.940 124.567 120.570 0.094 0.000 2.436 74 I HA 0.339 4.512 4.170 0.006 0.000 0.289 74 I C -0.800 175.391 176.117 0.123 0.000 1.010 74 I CA -1.313 60.058 61.300 0.119 0.000 1.098 74 I CB 2.089 40.163 38.000 0.123 0.000 1.266 74 I HN 0.543 nan 8.210 nan 0.000 0.434 75 I N 5.538 126.164 120.570 0.094 0.000 2.339 75 I HA 0.209 4.383 4.170 0.006 0.000 0.290 75 I C -0.024 176.170 176.117 0.128 0.000 0.994 75 I CA -0.009 61.344 61.300 0.089 0.000 1.191 75 I CB 1.039 39.053 38.000 0.024 0.000 1.343 75 I HN 0.422 nan 8.210 nan 0.000 0.458 76 D N 6.563 127.059 120.400 0.160 0.000 2.477 76 D HA 0.269 4.912 4.640 0.006 0.000 0.239 76 D C 1.281 177.647 176.300 0.109 0.000 1.102 76 D CA -0.200 53.883 54.000 0.138 0.000 0.901 76 D CB 0.818 41.731 40.800 0.189 0.000 1.026 76 D HN 0.602 nan 8.370 nan 0.000 0.515 77 R N 2.008 122.576 120.500 0.114 0.000 2.193 77 R HA -0.102 4.242 4.340 0.006 0.000 0.229 77 R C 1.912 178.238 176.300 0.043 0.000 1.110 77 R CA 1.751 57.922 56.100 0.118 0.000 0.988 77 R CB -1.303 29.056 30.300 0.099 0.000 0.871 77 R HN 0.414 nan 8.270 nan 0.000 0.458 78 T N -0.124 114.448 114.554 0.030 0.000 2.708 78 T HA -0.083 4.270 4.350 0.006 0.000 0.266 78 T C 2.119 176.801 174.700 -0.030 0.000 1.037 78 T CA 1.818 63.922 62.100 0.007 0.000 1.146 78 T CB -0.357 68.523 68.868 0.020 0.000 0.865 78 T HN 0.829 nan 8.240 nan 0.000 0.435 79 N N 0.683 119.355 118.700 -0.047 0.000 2.230 79 N HA 0.196 4.940 4.740 0.006 0.000 0.202 79 N C 0.950 176.320 175.510 -0.233 0.000 1.119 79 N CA 0.872 53.861 53.050 -0.102 0.000 0.851 79 N CB -0.478 37.970 38.487 -0.064 0.000 0.990 79 N HN 0.530 nan 8.380 nan 0.000 0.497 80 T N -2.596 111.786 114.554 -0.287 0.000 3.720 80 T HA -0.185 4.168 4.350 0.006 0.000 0.381 80 T C -0.111 173.996 174.700 -0.990 0.000 0.763 80 T CA 1.100 62.741 62.100 -0.764 0.000 1.957 80 T CB -2.815 65.563 68.868 -0.818 0.000 1.767 80 T HN 0.475 nan 8.240 nan 0.000 0.743 81 T N 2.037 116.346 114.554 -0.409 0.000 2.824 81 T HA 0.675 5.029 4.350 0.006 0.000 0.282 81 T C -0.343 174.223 174.700 -0.224 0.000 0.993 81 T CA -0.883 60.982 62.100 -0.392 0.000 0.967 81 T CB 1.704 70.237 68.868 -0.557 0.000 0.960 81 T HN 0.586 nan 8.240 nan 0.000 0.441 82 L N 3.900 125.002 121.223 -0.201 0.000 2.307 82 L HA 0.619 4.963 4.340 0.006 0.000 0.284 82 L C -1.721 174.862 176.870 -0.479 0.000 1.023 82 L CA -0.556 54.166 54.840 -0.197 0.000 0.810 82 L CB 0.492 42.516 42.059 -0.059 0.000 1.231 82 L HN 0.604 nan 8.230 nan 0.000 0.423 83 Y N 5.514 125.675 120.300 -0.231 0.000 2.328 83 Y HA 0.557 5.110 4.550 0.005 0.000 0.337 83 Y C -0.427 175.389 175.900 -0.141 0.000 0.966 83 Y CA -0.667 57.220 58.100 -0.354 0.000 1.136 83 Y CB 1.331 39.344 38.460 -0.745 0.000 1.170 83 Y HN 0.405 nan 8.280 nan 0.000 0.470 84 I N 4.314 124.927 120.570 0.072 0.000 2.304 84 I HA 0.243 4.416 4.170 0.006 0.000 0.291 84 I C -0.433 175.820 176.117 0.227 0.000 1.018 84 I CA -0.422 60.955 61.300 0.128 0.000 1.260 84 I CB 0.839 38.892 38.000 0.089 0.000 1.390 84 I HN 0.277 nan 8.210 nan 0.000 0.475 85 V N 7.893 127.943 119.914 0.227 0.000 2.432 85 V HA 0.573 4.697 4.120 0.006 0.000 0.275 85 V C 0.295 176.552 176.094 0.271 0.000 1.043 85 V CA -0.409 62.019 62.300 0.213 0.000 0.925 85 V CB 1.029 32.914 31.823 0.104 0.000 0.985 85 V HN 0.815 nan 8.190 nan 0.000 0.466 86 M N 1.971 121.696 119.600 0.208 0.000 2.716 86 M HA 0.672 5.155 4.480 0.006 0.000 0.278 86 M C -0.377 176.046 176.300 0.205 0.000 1.281 86 M CA -0.853 54.536 55.300 0.149 0.000 0.814 86 M CB 1.956 34.461 32.600 -0.158 0.000 1.719 86 M HN 0.500 nan 8.290 nan 0.000 0.457 87 E N 1.069 121.381 120.200 0.187 0.000 2.481 87 E HA -0.049 4.304 4.350 0.006 0.000 0.263 87 E C -1.808 174.848 176.600 0.094 0.000 0.992 87 E CA 0.053 56.581 56.400 0.213 0.000 0.938 87 E CB 0.547 30.285 29.700 0.063 0.000 0.933 87 E HN 0.552 nan 8.360 nan 0.000 0.453 88 Y N 4.419 124.711 120.300 -0.014 0.000 2.327 88 Y HA 0.269 4.822 4.550 0.006 0.000 0.336 88 Y C -0.880 175.015 175.900 -0.008 0.000 1.035 88 Y CA -1.218 56.856 58.100 -0.044 0.000 1.165 88 Y CB 0.741 39.173 38.460 -0.048 0.000 1.181 88 Y HN 0.438 nan 8.280 nan 0.000 0.494 89 C N 7.702 126.694 119.300 -0.512 0.000 2.206 89 C HA 0.179 4.642 4.460 0.006 0.000 0.324 89 C C 1.325 175.916 174.990 -0.665 0.000 1.120 89 C CA -0.481 58.285 59.018 -0.419 0.000 1.546 89 C CB -1.079 26.596 27.740 -0.108 0.000 2.023 89 C HN 0.990 nan 8.230 nan 0.000 0.448 90 E N 1.470 121.214 120.200 -0.759 0.000 2.333 90 E HA -0.100 4.254 4.350 0.006 0.000 0.198 90 E C 1.745 178.256 176.600 -0.149 0.000 1.007 90 E CA 1.414 57.470 56.400 -0.574 0.000 0.845 90 E CB 0.041 29.630 29.700 -0.186 0.000 0.766 90 E HN 0.764 nan 8.360 nan 0.000 0.507 91 G N 0.459 109.215 108.800 -0.075 0.000 2.920 91 G HA2 0.316 4.280 3.960 0.006 0.000 0.208 91 G HA3 0.316 4.280 3.960 0.006 0.000 0.208 91 G C 0.843 175.782 174.900 0.066 0.000 1.159 91 G CA 0.099 45.212 45.100 0.022 0.000 0.784 91 G HN 0.631 nan 8.290 nan 0.000 0.535 92 G N 0.743 109.599 108.800 0.094 0.000 2.598 92 G HA2 -0.084 3.879 3.960 0.006 0.000 0.244 92 G HA3 -0.084 3.879 3.960 0.006 0.000 0.244 92 G C -0.322 174.710 174.900 0.220 0.000 1.302 92 G CA 0.103 45.319 45.100 0.193 0.000 0.903 92 G HN 0.866 nan 8.290 nan 0.000 0.575 93 D N -0.592 119.872 120.400 0.106 0.000 2.385 93 D HA 0.536 5.179 4.640 0.006 0.000 0.254 93 D C 1.704 177.944 176.300 -0.099 0.000 1.053 93 D CA -0.818 53.079 54.000 -0.172 0.000 0.992 93 D CB 0.905 41.485 40.800 -0.367 0.000 1.145 93 D HN 0.418 nan 8.370 nan 0.000 0.523 94 L N 0.218 121.352 121.223 -0.147 0.000 2.291 94 L HA -0.053 4.290 4.340 0.006 0.000 0.214 94 L C 2.415 179.264 176.870 -0.034 0.000 1.120 94 L CA 1.057 55.879 54.840 -0.031 0.000 0.799 94 L CB -0.427 41.616 42.059 -0.027 0.000 0.925 94 L HN 0.614 nan 8.230 nan 0.000 0.446 95 A N -0.298 122.470 122.820 -0.087 0.000 1.883 95 A HA -0.218 4.106 4.320 0.006 0.000 0.217 95 A C 2.487 180.052 177.584 -0.032 0.000 1.186 95 A CA 2.245 54.242 52.037 -0.067 0.000 0.624 95 A CB -0.586 18.352 19.000 -0.104 0.000 0.822 95 A HN 0.389 nan 8.150 nan 0.000 0.444 96 S N -0.512 115.175 115.700 -0.022 0.000 2.383 96 S HA -0.106 4.367 4.470 0.006 0.000 0.227 96 S C 1.862 176.460 174.600 -0.004 0.000 1.026 96 S CA 1.279 59.478 58.200 -0.001 0.000 0.981 96 S CB -0.444 62.770 63.200 0.022 0.000 0.818 96 S HN 0.340 nan 8.310 nan 0.000 0.472 97 V N 2.042 121.954 119.914 -0.002 0.000 2.343 97 V HA -0.174 3.949 4.120 0.006 0.000 0.247 97 V C 2.041 178.131 176.094 -0.008 0.000 1.051 97 V CA 1.588 63.880 62.300 -0.015 0.000 1.036 97 V CB -0.606 31.218 31.823 0.002 0.000 0.654 97 V HN 0.450 nan 8.190 nan 0.000 0.451 98 I N -0.335 120.241 120.570 0.010 0.000 2.315 98 I HA -0.205 3.969 4.170 0.006 0.000 0.248 98 I C 2.509 178.624 176.117 -0.004 0.000 1.117 98 I CA 1.635 62.943 61.300 0.013 0.000 1.404 98 I CB -0.512 37.495 38.000 0.013 0.000 1.071 98 I HN 0.301 nan 8.210 nan 0.000 0.419 99 T N 0.440 114.988 114.554 -0.010 0.000 2.746 99 T HA -0.231 4.122 4.350 0.006 0.000 0.267 99 T C 1.919 176.609 174.700 -0.017 0.000 1.039 99 T CA 1.496 63.588 62.100 -0.013 0.000 1.142 99 T CB -0.165 68.698 68.868 -0.008 0.000 0.866 99 T HN 0.301 nan 8.240 nan 0.000 0.444 100 K N 0.686 121.075 120.400 -0.018 0.000 2.063 100 K HA -0.085 4.238 4.320 0.006 0.000 0.208 100 K C 2.470 179.047 176.600 -0.038 0.000 1.048 100 K CA 1.547 57.818 56.287 -0.026 0.000 0.928 100 K CB -0.593 31.889 32.500 -0.031 0.000 0.713 100 K HN 0.333 nan 8.250 nan 0.000 0.442 101 G N -0.026 108.753 108.800 -0.035 0.000 2.421 101 G HA2 -0.234 3.730 3.960 0.006 0.000 0.216 101 G HA3 -0.234 3.730 3.960 0.006 0.000 0.216 101 G C 1.408 176.265 174.900 -0.072 0.000 1.171 101 G CA 1.367 46.441 45.100 -0.044 0.000 0.775 101 G HN 0.365 nan 8.290 nan 0.000 0.543 102 T N 1.205 115.727 114.554 -0.053 0.000 2.652 102 T HA -0.054 4.299 4.350 0.006 0.000 0.267 102 T C 2.827 177.489 174.700 -0.063 0.000 1.039 102 T CA 2.696 64.758 62.100 -0.063 0.000 1.153 102 T CB -0.444 68.402 68.868 -0.035 0.000 0.863 102 T HN 0.557 nan 8.240 nan 0.000 0.428 103 K N 1.563 121.936 120.400 -0.045 0.000 2.032 103 K HA -0.121 4.202 4.320 0.006 0.000 0.209 103 K C 1.874 178.446 176.600 -0.047 0.000 1.048 103 K CA 1.915 58.180 56.287 -0.037 0.000 0.927 103 K CB -0.960 31.525 32.500 -0.025 0.000 0.712 103 K HN 0.629 nan 8.250 nan 0.000 0.441 104 E N -0.725 119.442 120.200 -0.055 0.000 2.476 104 E HA 0.152 4.505 4.350 0.006 0.000 0.191 104 E C -0.396 176.153 176.600 -0.084 0.000 1.064 104 E CA -0.359 56.006 56.400 -0.059 0.000 0.866 104 E CB 0.126 29.795 29.700 -0.051 0.000 0.952 104 E HN 0.407 nan 8.360 nan 0.000 0.492 105 R N 0.823 121.256 120.500 -0.111 0.000 3.416 105 R HA -0.212 4.132 4.340 0.006 0.000 0.263 105 R C -0.382 175.786 176.300 -0.221 0.000 1.053 105 R CA 0.375 56.373 56.100 -0.169 0.000 0.705 105 R CB -1.504 28.719 30.300 -0.127 0.000 1.124 105 R HN 0.073 nan 8.270 nan 0.000 0.444 106 Q N 0.446 120.120 119.800 -0.209 0.000 2.290 106 Q HA 0.299 4.643 4.340 0.006 0.000 0.269 106 Q C -1.186 174.738 176.000 -0.126 0.000 1.016 106 Q CA -0.644 55.060 55.803 -0.165 0.000 0.754 106 Q CB 0.917 29.607 28.738 -0.081 0.000 1.247 106 Q HN 0.212 nan 8.270 nan 0.000 0.451 107 Y N 2.592 122.891 120.300 -0.001 0.000 2.457 107 Y HA 0.151 4.704 4.550 0.006 0.000 0.341 107 Y C 0.449 176.384 175.900 0.058 0.000 1.240 107 Y CA -0.400 57.726 58.100 0.044 0.000 1.437 107 Y CB 0.681 39.161 38.460 0.034 0.000 1.328 107 Y HN 0.446 nan 8.280 nan 0.000 0.588 108 L N 2.700 124.115 121.223 0.320 0.000 2.417 108 L HA 0.099 4.442 4.340 0.006 0.000 0.268 108 L C -0.080 176.963 176.870 0.288 0.000 1.158 108 L CA -0.684 54.289 54.840 0.221 0.000 0.819 108 L CB 0.184 42.386 42.059 0.239 0.000 1.112 108 L HN 0.569 nan 8.230 nan 0.000 0.458 109 D N 1.292 121.816 120.400 0.206 0.000 2.472 109 D HA -0.077 4.566 4.640 0.006 0.000 0.237 109 D C 0.949 177.432 176.300 0.305 0.000 1.141 109 D CA 0.256 54.381 54.000 0.208 0.000 0.875 109 D CB 0.938 41.840 40.800 0.170 0.000 1.192 109 D HN 0.579 nan 8.370 nan 0.000 0.450 110 E N 1.702 122.071 120.200 0.282 0.000 2.130 110 E HA -0.245 4.109 4.350 0.006 0.000 0.196 110 E C 1.129 177.826 176.600 0.162 0.000 0.998 110 E CA 1.160 57.723 56.400 0.271 0.000 0.806 110 E CB 0.267 30.105 29.700 0.229 0.000 0.738 110 E HN 0.352 nan 8.360 nan 0.000 0.459 111 E N -0.095 120.224 120.200 0.199 0.000 2.118 111 E HA -0.208 4.146 4.350 0.006 0.000 0.195 111 E C 1.838 178.567 176.600 0.215 0.000 0.992 111 E CA 0.986 57.532 56.400 0.243 0.000 0.804 111 E CB -0.379 29.494 29.700 0.289 0.000 0.741 111 E HN 0.376 nan 8.360 nan 0.000 0.458 112 F N 1.288 121.287 119.950 0.083 0.000 2.146 112 F HA -0.172 4.359 4.527 0.007 0.000 0.298 112 F C 2.241 178.034 175.800 -0.012 0.000 1.096 112 F CA 0.873 58.903 58.000 0.049 0.000 1.275 112 F CB -0.271 38.759 39.000 0.050 0.000 1.008 112 F HN -0.220 nan 8.300 nan 0.000 0.480 113 V N 0.986 120.867 119.914 -0.054 0.000 2.392 113 V HA -0.318 3.806 4.120 0.006 0.000 0.249 113 V C 2.507 178.417 176.094 -0.307 0.000 1.059 113 V CA 1.960 64.120 62.300 -0.233 0.000 1.051 113 V CB -0.844 30.866 31.823 -0.188 0.000 0.658 113 V HN 0.387 nan 8.190 nan 0.000 0.455 114 L N -0.721 120.329 121.223 -0.289 0.000 2.093 114 L HA -0.142 4.202 4.340 0.006 0.000 0.208 114 L C 2.794 179.396 176.870 -0.446 0.000 1.085 114 L CA 1.478 56.039 54.840 -0.465 0.000 0.755 114 L CB -0.594 40.970 42.059 -0.824 0.000 0.904 114 L HN 0.244 nan 8.230 nan 0.000 0.435 115 R N -0.470 119.851 120.500 -0.297 0.000 2.081 115 R HA -0.121 4.223 4.340 0.006 0.000 0.235 115 R C 2.270 178.400 176.300 -0.283 0.000 1.131 115 R CA 1.254 57.236 56.100 -0.196 0.000 0.960 115 R CB -0.481 29.765 30.300 -0.090 0.000 0.856 115 R HN 0.177 nan 8.270 nan 0.000 0.436 116 V N 1.553 121.209 119.914 -0.429 0.000 2.295 116 V HA -0.291 3.833 4.120 0.006 0.000 0.246 116 V C 2.423 178.357 176.094 -0.268 0.000 1.049 116 V CA 1.913 63.988 62.300 -0.375 0.000 1.024 116 V CB -0.445 31.093 31.823 -0.475 0.000 0.648 116 V HN 0.368 nan 8.190 nan 0.000 0.447 117 M N -0.089 119.344 119.600 -0.278 0.000 2.080 117 M HA -0.231 4.252 4.480 0.006 0.000 0.260 117 M C 2.211 178.385 176.300 -0.209 0.000 1.068 117 M CA 2.586 57.748 55.300 -0.229 0.000 1.109 117 M CB -0.424 32.035 32.600 -0.235 0.000 1.342 117 M HN 0.407 nan 8.290 nan 0.000 0.405 118 T N 0.631 115.036 114.554 -0.248 0.000 2.674 118 T HA -0.196 4.157 4.350 0.006 0.000 0.265 118 T C 1.747 176.309 174.700 -0.230 0.000 1.039 118 T CA 1.900 63.835 62.100 -0.275 0.000 1.150 118 T CB -0.315 68.325 68.868 -0.380 0.000 0.864 118 T HN 0.569 nan 8.240 nan 0.000 0.427 119 Q N 0.189 119.875 119.800 -0.189 0.000 2.123 119 Q HA 0.124 4.468 4.340 0.006 0.000 0.199 119 Q C 2.466 178.416 176.000 -0.084 0.000 0.966 119 Q CA 0.821 56.561 55.803 -0.105 0.000 0.845 119 Q CB -0.247 28.452 28.738 -0.065 0.000 0.907 119 Q HN 0.447 nan 8.270 nan 0.000 0.439 120 L N 0.144 121.300 121.223 -0.110 0.000 2.093 120 L HA -0.142 4.201 4.340 0.006 0.000 0.208 120 L C 2.282 179.086 176.870 -0.110 0.000 1.085 120 L CA 1.057 55.837 54.840 -0.100 0.000 0.755 120 L CB -0.507 41.490 42.059 -0.103 0.000 0.904 120 L HN 0.263 nan 8.230 nan 0.000 0.435 121 T N 0.369 114.856 114.554 -0.112 0.000 2.746 121 T HA -0.160 4.194 4.350 0.006 0.000 0.267 121 T C 1.978 176.621 174.700 -0.095 0.000 1.039 121 T CA 1.173 63.215 62.100 -0.097 0.000 1.142 121 T CB -0.194 68.623 68.868 -0.085 0.000 0.866 121 T HN 0.188 nan 8.240 nan 0.000 0.444 122 L N 0.718 121.896 121.223 -0.076 0.000 2.056 122 L HA -0.063 4.280 4.340 0.006 0.000 0.207 122 L C 3.044 179.802 176.870 -0.188 0.000 1.078 122 L CA 1.138 55.957 54.840 -0.036 0.000 0.749 122 L CB -0.689 41.424 42.059 0.090 0.000 0.901 122 L HN 0.229 nan 8.230 nan 0.000 0.433 123 A N 0.253 122.940 122.820 -0.221 0.000 1.883 123 A HA -0.205 4.118 4.320 0.006 0.000 0.217 123 A C 2.265 179.658 177.584 -0.318 0.000 1.186 123 A CA 1.643 53.473 52.037 -0.344 0.000 0.624 123 A CB -0.804 18.087 19.000 -0.181 0.000 0.822 123 A HN 0.361 nan 8.150 nan 0.000 0.444 124 L N -0.705 120.356 121.223 -0.270 0.000 2.046 124 L HA -0.215 4.128 4.340 0.006 0.000 0.208 124 L C 2.668 179.211 176.870 -0.546 0.000 1.077 124 L CA 1.963 56.552 54.840 -0.418 0.000 0.747 124 L CB -0.474 41.379 42.059 -0.343 0.000 0.896 124 L HN 0.523 nan 8.230 nan 0.000 0.432 125 K N 0.415 120.645 120.400 -0.283 0.000 2.063 125 K HA -0.280 4.044 4.320 0.006 0.000 0.208 125 K C 2.047 178.577 176.600 -0.116 0.000 1.048 125 K CA 1.925 58.134 56.287 -0.130 0.000 0.928 125 K CB 0.055 32.537 32.500 -0.031 0.000 0.713 125 K HN 0.109 nan 8.250 nan 0.000 0.442 126 E N 0.512 120.595 120.200 -0.194 0.000 2.072 126 E HA -0.128 4.225 4.350 0.006 0.000 0.191 126 E C 1.812 178.344 176.600 -0.112 0.000 0.985 126 E CA 1.602 57.911 56.400 -0.151 0.000 0.801 126 E CB -0.427 29.073 29.700 -0.333 0.000 0.750 126 E HN 0.406 nan 8.360 nan 0.000 0.452 127 C N 0.228 119.421 119.300 -0.178 0.000 2.413 127 C HA -0.112 4.351 4.460 0.006 0.000 0.276 127 C C 2.432 177.432 174.990 0.018 0.000 1.248 127 C CA 1.293 60.252 59.018 -0.098 0.000 1.742 127 C CB -1.497 26.161 27.740 -0.137 0.000 2.017 127 C HN 0.577 nan 8.230 nan 0.000 0.481 128 H N -0.347 118.714 119.070 -0.015 0.000 2.389 128 H HA -0.125 4.433 4.556 0.002 0.000 0.299 128 H C 2.579 177.909 175.328 0.002 0.000 1.081 128 H CA 1.154 57.200 56.048 -0.003 0.000 1.345 128 H CB -0.096 29.666 29.762 0.000 0.000 1.393 128 H HN 0.393 nan 8.280 nan 0.000 0.520 129 R N 1.098 121.668 120.500 0.118 0.000 2.081 129 R HA -0.090 4.253 4.340 0.006 0.000 0.235 129 R C 1.727 178.060 176.300 0.054 0.000 1.131 129 R CA 0.912 57.056 56.100 0.072 0.000 0.960 129 R CB 0.151 30.483 30.300 0.054 0.000 0.856 129 R HN 0.163 nan 8.270 nan 0.000 0.436 130 R N 0.341 120.868 120.500 0.045 0.000 2.357 130 R HA 0.085 4.428 4.340 0.006 0.000 0.202 130 R C 0.333 176.655 176.300 0.038 0.000 1.047 130 R CA 0.340 56.461 56.100 0.035 0.000 1.034 130 R CB 0.003 30.317 30.300 0.024 0.000 0.875 130 R HN 0.124 nan 8.270 nan 0.000 0.473 141 D N 2.094 122.550 120.400 0.093 0.000 2.351 141 D HA 0.095 4.739 4.640 0.006 0.000 0.251 141 D C -0.477 175.878 176.300 0.092 0.000 1.137 141 D CA -0.153 53.900 54.000 0.088 0.000 0.879 141 D CB 1.064 41.906 40.800 0.069 0.000 1.181 141 D HN 0.144 nan 8.370 nan 0.000 0.448 142 L N 4.443 125.736 121.223 0.117 0.000 2.356 142 L HA 0.230 4.573 4.340 0.006 0.000 0.282 142 L C 0.033 177.022 176.870 0.198 0.000 1.132 142 L CA 0.081 55.001 54.840 0.133 0.000 0.923 142 L CB -0.728 41.410 42.059 0.132 0.000 1.278 142 L HN 0.370 nan 8.230 nan 0.000 0.436 143 K N 3.112 123.559 120.400 0.079 0.000 2.512 143 K HA 0.637 4.961 4.320 0.006 0.000 0.263 143 K C -2.649 173.921 176.600 -0.051 0.000 0.966 143 K CA -1.746 54.527 56.287 -0.023 0.000 0.851 143 K CB 1.305 33.679 32.500 -0.210 0.000 1.395 143 K HN -0.123 nan 8.250 nan 0.000 0.440 144 P HA -0.185 nan 4.420 nan 0.000 0.218 144 P C 0.974 178.146 177.300 -0.213 0.000 1.148 144 P CA 1.756 64.802 63.100 -0.090 0.000 0.822 144 P CB 0.019 31.687 31.700 -0.053 0.000 0.784 145 A N -0.979 121.685 122.820 -0.260 0.000 2.172 145 A HA -0.134 4.189 4.320 0.006 0.000 0.216 145 A C 1.908 179.200 177.584 -0.486 0.000 1.154 145 A CA 1.090 52.892 52.037 -0.392 0.000 0.701 145 A CB -1.317 17.412 19.000 -0.451 0.000 0.789 145 A HN 0.249 nan 8.150 nan 0.000 0.465 146 N N -0.312 118.204 118.700 -0.307 0.000 2.214 146 N HA 0.199 4.942 4.740 0.006 0.000 0.214 146 N C -1.089 174.329 175.510 -0.154 0.000 1.132 146 N CA -0.009 53.002 53.050 -0.065 0.000 0.856 146 N CB 0.502 39.055 38.487 0.110 0.000 1.020 146 N HN 0.112 nan 8.380 nan 0.000 0.509 147 V N 1.924 121.560 119.914 -0.464 0.000 2.487 147 V HA 0.500 4.624 4.120 0.006 0.000 0.298 147 V C -0.912 174.878 176.094 -0.507 0.000 1.028 147 V CA -0.552 61.578 62.300 -0.285 0.000 0.860 147 V CB 1.148 32.897 31.823 -0.124 0.000 0.991 147 V HN 0.009 nan 8.190 nan 0.000 0.427 148 F N 4.142 124.131 119.950 0.065 0.000 2.561 148 F HA 0.724 5.253 4.527 0.004 0.000 0.321 148 F C -0.147 175.680 175.800 0.045 0.000 1.065 148 F CA -0.882 57.152 58.000 0.058 0.000 0.934 148 F CB 1.790 40.820 39.000 0.049 0.000 1.215 148 F HN 0.161 nan 8.300 nan 0.000 0.471 149 L N 2.284 123.638 121.223 0.219 0.000 2.341 149 L HA 0.430 4.774 4.340 0.006 0.000 0.278 149 L C -0.564 176.359 176.870 0.088 0.000 1.005 149 L CA -0.965 53.966 54.840 0.152 0.000 0.818 149 L CB 1.475 43.633 42.059 0.165 0.000 1.259 149 L HN 0.628 nan 8.230 nan 0.000 0.418 150 D N 1.826 122.267 120.400 0.068 0.000 2.507 150 D HA 0.145 4.789 4.640 0.006 0.000 0.280 150 D C 1.096 177.414 176.300 0.029 0.000 1.219 150 D CA -0.383 53.626 54.000 0.014 0.000 1.085 150 D CB 0.790 41.611 40.800 0.034 0.000 1.134 150 D HN 0.491 nan 8.370 nan 0.000 0.583 151 G N -1.649 107.169 108.800 0.029 0.000 3.088 151 G HA2 -0.008 3.955 3.960 0.006 0.000 0.212 151 G HA3 -0.008 3.955 3.960 0.006 0.000 0.212 151 G C 0.572 175.514 174.900 0.070 0.000 1.173 151 G CA -0.197 44.932 45.100 0.047 0.000 0.779 151 G HN 0.411 nan 8.290 nan 0.000 0.540 152 K N -0.102 120.351 120.400 0.087 0.000 2.676 152 K HA 0.230 4.554 4.320 0.006 0.000 0.205 152 K C 0.436 177.110 176.600 0.123 0.000 1.084 152 K CA -0.291 56.057 56.287 0.101 0.000 1.057 152 K CB 0.575 33.145 32.500 0.117 0.000 0.791 152 K HN 0.160 nan 8.250 nan 0.000 0.484 153 Q N 0.034 119.912 119.800 0.130 0.000 2.489 153 Q HA -0.173 4.170 4.340 0.006 0.000 0.259 153 Q C -0.705 175.393 176.000 0.164 0.000 0.934 153 Q CA 0.497 56.401 55.803 0.168 0.000 1.131 153 Q CB -1.267 27.573 28.738 0.169 0.000 1.472 153 Q HN 0.382 nan 8.270 nan 0.000 0.560 154 N N 0.193 118.976 118.700 0.138 0.000 2.487 154 N HA 0.488 5.231 4.740 0.006 0.000 0.292 154 N C -0.406 175.161 175.510 0.095 0.000 1.108 154 N CA -0.285 52.835 53.050 0.117 0.000 0.956 154 N CB 1.674 40.226 38.487 0.109 0.000 1.176 154 N HN -0.090 nan 8.380 nan 0.000 0.484 155 V N 1.685 121.636 119.914 0.063 0.000 2.448 155 V HA 0.404 4.528 4.120 0.006 0.000 0.295 155 V C -0.173 175.953 176.094 0.054 0.000 1.025 155 V CA -0.657 61.669 62.300 0.043 0.000 0.859 155 V CB 1.398 33.198 31.823 -0.037 0.000 0.988 155 V HN 0.512 nan 8.190 nan 0.000 0.431 156 K N 3.788 124.247 120.400 0.098 0.000 2.397 156 K HA 0.597 4.921 4.320 0.006 0.000 0.253 156 K C -1.203 175.501 176.600 0.173 0.000 0.932 156 K CA -0.805 55.550 56.287 0.113 0.000 0.795 156 K CB 2.443 35.006 32.500 0.104 0.000 1.159 156 K HN 0.493 nan 8.250 nan 0.000 0.424 157 L N 2.711 124.006 121.223 0.120 0.000 2.319 157 L HA 0.411 4.754 4.340 0.006 0.000 0.280 157 L C 0.288 177.293 176.870 0.225 0.000 1.099 157 L CA 0.686 55.613 54.840 0.146 0.000 0.828 157 L CB 0.726 42.820 42.059 0.058 0.000 1.150 157 L HN 0.777 nan 8.230 nan 0.000 0.442 158 G N 2.640 111.663 108.800 0.371 0.000 2.940 158 G HA2 0.405 4.368 3.960 0.006 0.000 0.164 158 G HA3 0.405 4.368 3.960 0.006 0.000 0.164 158 G C -1.311 173.807 174.900 0.363 0.000 1.326 158 G CA -0.190 45.158 45.100 0.413 0.000 1.020 158 G HN 0.588 nan 8.290 nan 0.000 0.586 159 D N -1.790 118.845 120.400 0.391 0.000 2.668 159 D HA 0.295 4.938 4.640 0.006 0.000 0.234 159 D C -0.821 175.635 176.300 0.259 0.000 1.349 159 D CA -0.484 53.688 54.000 0.287 0.000 0.889 159 D CB 0.048 40.957 40.800 0.181 0.000 1.520 159 D HN 0.033 nan 8.370 nan 0.000 0.521 177 V N 1.946 121.881 119.914 0.034 0.000 2.407 177 V HA 0.028 4.151 4.120 0.006 0.000 0.248 177 V C 1.769 177.775 176.094 -0.146 0.000 1.055 177 V CA 1.542 63.798 62.300 -0.073 0.000 1.049 177 V CB -1.550 30.318 31.823 0.075 0.000 0.662 177 V HN 0.475 nan 8.190 nan 0.000 0.455 178 G N 0.331 109.070 108.800 -0.102 0.000 2.544 178 G HA2 0.321 4.285 3.960 0.006 0.000 0.242 178 G HA3 0.321 4.285 3.960 0.006 0.000 0.242 178 G C -0.062 174.711 174.900 -0.212 0.000 1.247 178 G CA -0.096 44.934 45.100 -0.116 0.000 0.840 178 G HN 0.326 nan 8.290 nan 0.000 0.578 179 T N 2.668 117.045 114.554 -0.295 0.000 2.832 179 T HA 0.375 4.729 4.350 0.006 0.000 0.296 179 T C -2.165 172.210 174.700 -0.541 0.000 0.968 179 T CA -0.745 61.053 62.100 -0.503 0.000 1.107 179 T CB 1.587 69.959 68.868 -0.826 0.000 0.916 179 T HN 0.286 nan 8.240 nan 0.000 0.517 180 P HA 0.228 nan 4.420 nan 0.000 0.225 180 P C 0.079 177.328 177.300 -0.084 0.000 1.813 180 P CA -0.340 62.651 63.100 -0.181 0.000 1.013 180 P CB -0.443 31.189 31.700 -0.113 0.000 1.961 181 Y N -0.329 119.996 120.300 0.041 0.000 2.241 181 Y HA -0.233 4.320 4.550 0.005 0.000 0.286 181 Y C 1.281 177.461 175.900 0.466 0.000 1.166 181 Y CA 1.191 59.409 58.100 0.196 0.000 1.203 181 Y CB -0.380 38.175 38.460 0.157 0.000 0.977 181 Y HN 0.217 nan 8.280 nan 0.000 0.529 182 Y N -1.485 118.967 120.300 0.253 0.000 2.485 182 Y HA 0.316 4.868 4.550 0.005 0.000 0.260 182 Y C 1.272 177.365 175.900 0.322 0.000 1.173 182 Y CA -0.911 57.359 58.100 0.284 0.000 1.252 182 Y CB -1.272 37.298 38.460 0.183 0.000 1.123 182 Y HN -0.000 nan 8.280 nan 0.000 0.524 183 M N 0.922 120.705 119.600 0.306 0.000 2.269 183 M HA 0.336 4.819 4.480 0.006 0.000 0.350 183 M C 0.901 177.111 176.300 -0.150 0.000 1.429 183 M CA -0.232 55.115 55.300 0.078 0.000 1.063 183 M CB -1.186 31.403 32.600 -0.019 0.000 1.841 183 M HN 0.372 nan 8.290 nan 0.000 0.455 184 S N 3.380 118.825 115.700 -0.426 0.000 2.593 184 S HA 0.482 4.955 4.470 0.006 0.000 0.269 184 S C -1.862 172.232 174.600 -0.842 0.000 1.334 184 S CA -0.821 56.671 58.200 -1.181 0.000 1.015 184 S CB 0.394 63.137 63.200 -0.761 0.000 0.912 184 S HN 0.649 nan 8.310 nan 0.000 0.541 185 P HA -0.218 nan 4.420 nan 0.000 0.216 185 P C 1.762 178.838 177.300 -0.375 0.000 1.157 185 P CA 1.685 64.427 63.100 -0.596 0.000 0.880 185 P CB -0.078 31.282 31.700 -0.567 0.000 0.791 186 E N -0.288 119.705 120.200 -0.345 0.000 2.072 186 E HA -0.211 4.142 4.350 0.006 0.000 0.191 186 E C 2.134 178.627 176.600 -0.178 0.000 0.985 186 E CA 1.786 58.057 56.400 -0.214 0.000 0.801 186 E CB -1.553 28.045 29.700 -0.169 0.000 0.750 186 E HN 0.268 nan 8.360 nan 0.000 0.452 187 Q N 1.803 121.482 119.800 -0.201 0.000 2.364 187 Q HA 0.087 4.431 4.340 0.006 0.000 0.207 187 Q C 2.095 178.016 176.000 -0.131 0.000 0.970 187 Q CA 1.761 57.480 55.803 -0.140 0.000 0.888 187 Q CB -1.022 27.642 28.738 -0.124 0.000 0.951 187 Q HN 0.683 nan 8.270 nan 0.000 0.469 188 M N -0.968 118.531 119.600 -0.169 0.000 2.453 188 M HA 0.328 4.811 4.480 0.006 0.000 0.239 188 M C -0.847 175.384 176.300 -0.116 0.000 1.151 188 M CA -0.032 55.184 55.300 -0.140 0.000 0.989 188 M CB 0.446 32.944 32.600 -0.169 0.000 1.548 188 M HN 0.128 nan 8.290 nan 0.000 0.479 195 E N 1.181 121.287 120.200 -0.157 0.000 2.268 195 E HA -0.045 4.309 4.350 0.006 0.000 0.195 195 E C 0.827 177.386 176.600 -0.068 0.000 0.995 195 E CA 0.654 56.882 56.400 -0.287 0.000 0.836 195 E CB 0.349 29.661 29.700 -0.647 0.000 0.763 195 E HN 0.386 nan 8.360 nan 0.000 0.491 196 K N 0.343 120.728 120.400 -0.025 0.000 2.288 196 K HA 0.031 4.354 4.320 0.006 0.000 0.201 196 K C 2.032 178.677 176.600 0.076 0.000 1.048 196 K CA 0.508 56.817 56.287 0.037 0.000 0.956 196 K CB 0.031 32.549 32.500 0.029 0.000 0.746 196 K HN -0.015 nan 8.250 nan 0.000 0.461 197 S N 1.665 117.393 115.700 0.047 0.000 2.402 197 S HA -0.108 4.365 4.470 0.006 0.000 0.229 197 S C 1.237 175.924 174.600 0.146 0.000 1.021 197 S CA 1.169 59.408 58.200 0.065 0.000 0.974 197 S CB -0.104 63.099 63.200 0.004 0.000 0.800 197 S HN 0.275 nan 8.310 nan 0.000 0.484 198 D N 1.525 122.010 120.400 0.141 0.000 2.144 198 D HA -0.004 4.639 4.640 0.006 0.000 0.200 198 D C 1.794 178.182 176.300 0.147 0.000 0.978 198 D CA 0.591 54.693 54.000 0.170 0.000 0.833 198 D CB -0.212 40.738 40.800 0.250 0.000 0.961 198 D HN 0.263 nan 8.370 nan 0.000 0.470 199 I N 0.403 121.059 120.570 0.143 0.000 2.315 199 I HA -0.207 3.966 4.170 0.006 0.000 0.248 199 I C 2.354 178.526 176.117 0.091 0.000 1.117 199 I CA 0.664 62.021 61.300 0.096 0.000 1.404 199 I CB -1.135 36.919 38.000 0.090 0.000 1.071 199 I HN 0.283 nan 8.210 nan 0.000 0.419 200 W N 2.372 123.654 121.300 -0.030 0.000 2.335 200 W HA -0.232 4.431 4.660 0.004 0.000 0.311 200 W C 2.507 178.970 176.519 -0.094 0.000 1.213 200 W CA 1.948 59.261 57.345 -0.053 0.000 1.274 200 W CB -0.476 28.962 29.460 -0.035 0.000 1.148 200 W HN 0.095 nan 8.180 nan 0.000 0.498 201 S N 1.428 117.268 115.700 0.234 0.000 2.370 201 S HA -0.245 4.228 4.470 0.006 0.000 0.226 201 S C 1.753 176.268 174.600 -0.143 0.000 1.033 201 S CA 1.625 59.884 58.200 0.098 0.000 1.011 201 S CB -0.936 62.407 63.200 0.239 0.000 0.852 201 S HN 0.299 nan 8.310 nan 0.000 0.457 202 L N 2.264 123.438 121.223 -0.082 0.000 2.046 202 L HA 0.004 4.347 4.340 0.006 0.000 0.208 202 L C 2.242 178.960 176.870 -0.253 0.000 1.077 202 L CA 2.055 56.813 54.840 -0.136 0.000 0.747 202 L CB -1.338 40.670 42.059 -0.085 0.000 0.896 202 L HN 0.290 nan 8.230 nan 0.000 0.432 203 G N -1.137 107.483 108.800 -0.300 0.000 2.440 203 G HA2 -0.298 3.665 3.960 0.006 0.000 0.218 203 G HA3 -0.298 3.665 3.960 0.006 0.000 0.218 203 G C 1.583 176.162 174.900 -0.536 0.000 1.154 203 G CA 1.090 45.948 45.100 -0.403 0.000 0.767 203 G HN 0.551 nan 8.290 nan 0.000 0.552 204 C N -0.163 118.699 119.300 -0.730 0.000 2.429 204 C HA 0.079 4.543 4.460 0.006 0.000 0.277 204 C C 2.746 177.254 174.990 -0.803 0.000 1.262 204 C CA 0.709 59.183 59.018 -0.907 0.000 1.733 204 C CB -1.057 25.923 27.740 -1.267 0.000 2.010 204 C HN 0.506 nan 8.230 nan 0.000 0.483 205 L N 0.209 120.999 121.223 -0.722 0.000 2.027 205 L HA -0.111 4.233 4.340 0.006 0.000 0.206 205 L C 2.407 179.155 176.870 -0.204 0.000 1.074 205 L CA 1.610 56.272 54.840 -0.297 0.000 0.745 205 L CB -0.311 41.696 42.059 -0.087 0.000 0.898 205 L HN 0.333 nan 8.230 nan 0.000 0.433 206 L N -1.429 119.645 121.223 -0.248 0.000 2.093 206 L HA -0.256 4.088 4.340 0.006 0.000 0.208 206 L C 2.529 179.238 176.870 -0.270 0.000 1.085 206 L CA 1.288 55.980 54.840 -0.246 0.000 0.755 206 L CB -0.759 41.145 42.059 -0.258 0.000 0.904 206 L HN 0.317 nan 8.230 nan 0.000 0.435 207 Y N 1.021 121.073 120.300 -0.413 0.000 2.165 207 Y HA -0.316 4.237 4.550 0.005 0.000 0.286 207 Y C 2.655 178.354 175.900 -0.336 0.000 1.155 207 Y CA 2.090 59.931 58.100 -0.431 0.000 1.164 207 Y CB -0.087 38.039 38.460 -0.556 0.000 0.978 207 Y HN 0.212 nan 8.280 nan 0.000 0.513 208 E N -0.157 120.025 120.200 -0.030 0.000 2.106 208 E HA -0.180 4.174 4.350 0.006 0.000 0.192 208 E C 2.186 178.746 176.600 -0.066 0.000 0.984 208 E CA 1.060 57.458 56.400 -0.003 0.000 0.806 208 E CB -0.279 29.450 29.700 0.048 0.000 0.750 208 E HN 0.570 nan 8.360 nan 0.000 0.458 209 L N 0.242 121.405 121.223 -0.099 0.000 2.042 209 L HA -0.266 4.077 4.340 0.006 0.000 0.210 209 L C 2.592 179.387 176.870 -0.125 0.000 1.076 209 L CA 1.121 55.921 54.840 -0.067 0.000 0.749 209 L CB -0.333 41.684 42.059 -0.070 0.000 0.893 209 L HN 0.428 nan 8.230 nan 0.000 0.432 210 C N -0.899 118.186 119.300 -0.358 0.000 2.500 210 C HA 0.012 4.475 4.460 0.006 0.000 0.279 210 C C 2.895 177.689 174.990 -0.327 0.000 1.288 210 C CA 0.679 59.332 59.018 -0.608 0.000 1.710 210 C CB -0.815 26.264 27.740 -1.101 0.000 2.052 210 C HN 0.601 nan 8.230 nan 0.000 0.488 211 A N -0.669 121.936 122.820 -0.359 0.000 2.147 211 A HA 0.385 4.708 4.320 0.006 0.000 0.211 211 A C 1.312 178.945 177.584 0.083 0.000 1.160 211 A CA 0.355 52.269 52.037 -0.206 0.000 0.781 211 A CB -0.351 18.418 19.000 -0.384 0.000 0.842 211 A HN 0.628 nan 8.150 nan 0.000 0.475 212 L N -2.031 119.226 121.223 0.056 0.000 4.496 212 L HA -0.225 4.119 4.340 0.006 0.000 0.419 212 L C -0.023 176.863 176.870 0.027 0.000 1.139 212 L CA 0.820 55.701 54.840 0.069 0.000 0.975 212 L CB -2.302 39.821 42.059 0.107 0.000 2.099 212 L HN 0.795 nan 8.230 nan 0.000 0.818 213 M N -3.459 116.156 119.600 0.024 0.000 2.520 213 M HA 0.759 5.242 4.480 0.006 0.000 0.280 213 M C -2.989 173.330 176.300 0.032 0.000 1.232 213 M CA -1.957 53.337 55.300 -0.010 0.000 0.892 213 M CB 2.119 34.715 32.600 -0.006 0.000 1.728 213 M HN -0.344 nan 8.290 nan 0.000 0.475 214 P HA 0.283 nan 4.420 nan 0.000 0.274 214 P C -2.183 174.929 177.300 -0.313 0.000 1.237 214 P CA -0.990 62.035 63.100 -0.125 0.000 0.793 214 P CB -0.145 31.443 31.700 -0.186 0.000 0.977 215 P HA 0.000 nan 4.420 nan 0.000 0.222 215 P C -0.373 176.294 177.300 -1.055 0.000 1.153 215 P CA 1.322 63.518 63.100 -1.507 0.000 0.798 215 P CB 0.130 30.474 31.700 -2.261 0.000 0.796 216 F N 0.530 120.381 119.950 -0.165 0.000 2.507 216 F HA 0.400 4.930 4.527 0.005 0.000 0.328 216 F C 0.690 176.546 175.800 0.093 0.000 1.136 216 F CA -0.663 57.340 58.000 0.005 0.000 0.930 216 F CB 1.525 40.574 39.000 0.082 0.000 1.166 216 F HN -0.294 nan 8.300 nan 0.000 0.436 217 T N 0.169 114.838 114.554 0.192 0.000 2.907 217 T HA 0.991 5.345 4.350 0.006 0.000 0.292 217 T C -0.661 174.068 174.700 0.050 0.000 1.043 217 T CA -0.786 61.417 62.100 0.172 0.000 1.003 217 T CB 2.186 71.053 68.868 -0.002 0.000 1.084 217 T HN 1.067 nan 8.240 nan 0.000 0.483 218 A N 0.677 123.480 122.820 -0.028 0.000 2.540 218 A HA 0.694 5.018 4.320 0.006 0.000 0.291 218 A C -0.558 176.868 177.584 -0.264 0.000 1.083 218 A CA -0.982 50.945 52.037 -0.183 0.000 0.650 218 A CB 0.132 19.114 19.000 -0.030 0.000 1.292 218 A HN 0.748 nan 8.150 nan 0.000 0.435 219 F N 0.948 120.929 119.950 0.051 0.000 2.714 219 F HA 0.223 4.753 4.527 0.006 0.000 0.294 219 F C 1.457 177.250 175.800 -0.011 0.000 1.120 219 F CA 1.102 59.118 58.000 0.027 0.000 1.398 219 F CB 0.621 39.637 39.000 0.027 0.000 1.120 219 F HN 0.618 nan 8.300 nan 0.000 0.589 220 S N -1.137 114.633 115.700 0.116 0.000 2.599 220 S HA 0.539 5.012 4.470 0.006 0.000 0.287 220 S C 0.555 175.136 174.600 -0.031 0.000 1.105 220 S CA -0.103 58.115 58.200 0.030 0.000 0.899 220 S CB 1.580 64.804 63.200 0.040 0.000 1.100 220 S HN 0.087 nan 8.310 nan 0.000 0.482 221 Q N 1.341 121.097 119.800 -0.072 0.000 2.119 221 Q HA -0.021 4.322 4.340 0.006 0.000 0.201 221 Q C 1.973 177.934 176.000 -0.065 0.000 0.972 221 Q CA 2.109 57.854 55.803 -0.097 0.000 0.847 221 Q CB -0.972 27.692 28.738 -0.123 0.000 0.903 221 Q HN 0.873 nan 8.270 nan 0.000 0.433 222 K N -0.096 120.279 120.400 -0.042 0.000 2.097 222 K HA -0.183 4.140 4.320 0.006 0.000 0.205 222 K C 2.160 178.749 176.600 -0.018 0.000 1.050 222 K CA 1.450 57.720 56.287 -0.029 0.000 0.938 222 K CB -0.078 32.412 32.500 -0.016 0.000 0.718 222 K HN 0.642 nan 8.250 nan 0.000 0.442 223 E N 0.500 120.699 120.200 -0.001 0.000 2.047 223 E HA -0.202 4.151 4.350 0.006 0.000 0.191 223 E C 2.104 178.708 176.600 0.006 0.000 0.987 223 E CA 0.879 57.288 56.400 0.016 0.000 0.799 223 E CB -0.073 29.653 29.700 0.043 0.000 0.752 223 E HN 0.240 nan 8.360 nan 0.000 0.449 224 L N 1.270 122.487 121.223 -0.010 0.000 2.013 224 L HA -0.199 4.145 4.340 0.006 0.000 0.212 224 L C 2.329 179.173 176.870 -0.043 0.000 1.073 224 L CA 2.475 57.311 54.840 -0.007 0.000 0.753 224 L CB -0.904 41.125 42.059 -0.050 0.000 0.890 224 L HN 0.189 nan 8.230 nan 0.000 0.432 225 A N -0.660 122.120 122.820 -0.067 0.000 1.908 225 A HA -0.098 4.225 4.320 0.006 0.000 0.218 225 A C 2.370 179.901 177.584 -0.089 0.000 1.181 225 A CA 1.666 53.645 52.037 -0.097 0.000 0.627 225 A CB -1.649 17.300 19.000 -0.086 0.000 0.818 225 A HN 0.564 nan 8.150 nan 0.000 0.445 226 G N -0.274 108.497 108.800 -0.048 0.000 2.446 226 G HA2 -0.274 3.689 3.960 0.006 0.000 0.217 226 G HA3 -0.274 3.689 3.960 0.006 0.000 0.217 226 G C 1.695 176.584 174.900 -0.018 0.000 1.168 226 G CA 1.192 46.276 45.100 -0.027 0.000 0.771 226 G HN 0.583 nan 8.290 nan 0.000 0.551 227 K N -0.155 120.248 120.400 0.004 0.000 2.057 227 K HA 0.071 4.395 4.320 0.006 0.000 0.206 227 K C 2.489 179.051 176.600 -0.064 0.000 1.050 227 K CA 0.856 57.188 56.287 0.075 0.000 0.935 227 K CB -0.237 32.384 32.500 0.200 0.000 0.715 227 K HN 0.330 nan 8.250 nan 0.000 0.439 228 I N 0.940 121.310 120.570 -0.333 0.000 2.208 228 I HA -0.288 3.885 4.170 0.006 0.000 0.245 228 I C 2.375 178.300 176.117 -0.320 0.000 1.097 228 I CA 1.312 62.204 61.300 -0.680 0.000 1.363 228 I CB -0.198 37.485 38.000 -0.528 0.000 1.051 228 I HN 0.139 nan 8.210 nan 0.000 0.413 229 R N 0.247 120.636 120.500 -0.185 0.000 2.148 229 R HA -0.110 4.234 4.340 0.006 0.000 0.227 229 R C 2.053 178.332 176.300 -0.034 0.000 1.103 229 R CA 0.786 56.817 56.100 -0.114 0.000 0.983 229 R CB -0.118 30.125 30.300 -0.095 0.000 0.874 229 R HN 0.334 nan 8.270 nan 0.000 0.451 230 E N -0.363 119.840 120.200 0.006 0.000 2.208 230 E HA -0.049 4.304 4.350 0.006 0.000 0.193 230 E C 1.239 177.913 176.600 0.123 0.000 0.988 230 E CA 0.943 57.378 56.400 0.058 0.000 0.828 230 E CB 0.042 29.784 29.700 0.070 0.000 0.763 230 E HN 0.513 nan 8.360 nan 0.000 0.478 231 G N 1.951 110.884 108.800 0.222 0.000 2.168 231 G HA2 -0.325 3.639 3.960 0.006 0.000 0.257 231 G HA3 -0.325 3.639 3.960 0.006 0.000 0.257 231 G C 0.102 175.232 174.900 0.384 0.000 0.997 231 G CA 0.840 46.197 45.100 0.428 0.000 0.708 231 G HN 0.218 nan 8.290 nan 0.000 0.520 232 K N -0.469 120.108 120.400 0.294 0.000 2.130 232 K HA 0.746 5.069 4.320 0.006 0.000 0.268 232 K C -0.109 176.497 176.600 0.010 0.000 0.983 232 K CA -0.494 55.770 56.287 -0.038 0.000 0.893 232 K CB 1.048 33.536 32.500 -0.019 0.000 1.066 232 K HN 0.447 nan 8.250 nan 0.000 0.450 233 F N -2.007 117.879 119.950 -0.108 0.000 2.713 233 F HA 0.474 5.005 4.527 0.006 0.000 0.311 233 F C -0.584 175.148 175.800 -0.113 0.000 1.141 233 F CA -1.551 56.291 58.000 -0.263 0.000 0.939 233 F CB 0.686 39.280 39.000 -0.676 0.000 1.325 233 F HN 0.158 nan 8.300 nan 0.000 0.453 234 R N 1.199 121.813 120.500 0.190 0.000 2.594 234 R HA 0.303 4.647 4.340 0.006 0.000 0.272 234 R C 0.225 176.675 176.300 0.250 0.000 1.074 234 R CA -0.819 55.371 56.100 0.150 0.000 1.105 234 R CB 0.692 31.060 30.300 0.114 0.000 1.008 234 R HN 0.709 nan 8.270 nan 0.000 0.472 235 R N 3.162 123.695 120.500 0.056 0.000 2.679 235 R HA 0.023 4.367 4.340 0.006 0.000 0.268 235 R C 0.549 176.739 176.300 -0.184 0.000 1.044 235 R CA -0.181 55.902 56.100 -0.027 0.000 1.105 235 R CB 0.325 30.523 30.300 -0.169 0.000 0.989 235 R HN 0.612 nan 8.270 nan 0.000 0.447 236 I N 1.308 121.696 120.570 -0.305 0.000 3.161 236 I HA 0.158 4.332 4.170 0.006 0.000 0.284 236 I C -2.072 173.797 176.117 -0.414 0.000 1.252 236 I CA -1.850 59.143 61.300 -0.511 0.000 1.374 236 I CB -0.150 37.491 38.000 -0.599 0.000 1.359 236 I HN 0.442 nan 8.210 nan 0.000 0.606 237 P HA -0.028 nan 4.420 nan 0.000 0.266 237 P C -0.344 176.757 177.300 -0.332 0.000 1.193 237 P CA 0.520 63.381 63.100 -0.398 0.000 0.770 237 P CB 0.146 31.471 31.700 -0.625 0.000 0.836 238 Y N 1.360 121.591 120.300 -0.115 0.000 2.497 238 Y HA -0.179 4.374 4.550 0.006 0.000 0.292 238 Y C 2.419 178.231 175.900 -0.146 0.000 1.137 238 Y CA 0.673 58.718 58.100 -0.091 0.000 1.285 238 Y CB -0.454 37.971 38.460 -0.059 0.000 0.991 238 Y HN 0.370 nan 8.280 nan 0.000 0.556 239 R N -0.203 120.191 120.500 -0.176 0.000 2.193 239 R HA -0.138 4.205 4.340 0.006 0.000 0.229 239 R C -0.472 175.587 176.300 -0.402 0.000 1.110 239 R CA 0.762 56.672 56.100 -0.316 0.000 0.988 239 R CB -0.860 29.161 30.300 -0.466 0.000 0.871 239 R HN 0.250 nan 8.270 nan 0.000 0.458 240 Y N 2.319 122.548 120.300 -0.118 0.000 2.299 240 Y HA 0.128 4.682 4.550 0.007 0.000 0.326 240 Y C 0.935 176.792 175.900 -0.072 0.000 1.164 240 Y CA -0.706 57.324 58.100 -0.116 0.000 1.234 240 Y CB 1.235 39.579 38.460 -0.194 0.000 1.219 240 Y HN 0.073 nan 8.280 nan 0.000 0.497 241 S N 0.560 116.322 115.700 0.104 0.000 2.579 241 S HA -0.015 4.458 4.470 0.006 0.000 0.275 241 S C 0.547 175.173 174.600 0.043 0.000 1.345 241 S CA -0.658 57.577 58.200 0.057 0.000 1.031 241 S CB 0.798 64.026 63.200 0.046 0.000 0.892 241 S HN 0.690 nan 8.310 nan 0.000 0.529 242 D N 1.588 122.012 120.400 0.039 0.000 2.149 242 D HA -0.089 4.555 4.640 0.006 0.000 0.198 242 D C 1.740 178.047 176.300 0.012 0.000 0.990 242 D CA 1.534 55.551 54.000 0.029 0.000 0.839 242 D CB -0.308 40.513 40.800 0.033 0.000 0.948 242 D HN 0.746 nan 8.370 nan 0.000 0.460 243 E N 0.246 120.453 120.200 0.011 0.000 2.077 243 E HA -0.126 4.227 4.350 0.006 0.000 0.193 243 E C 1.939 178.526 176.600 -0.021 0.000 0.989 243 E CA 0.297 56.697 56.400 -0.000 0.000 0.800 243 E CB -0.291 29.412 29.700 0.006 0.000 0.746 243 E HN 0.161 nan 8.360 nan 0.000 0.452 244 L N 1.075 122.282 121.223 -0.027 0.000 2.056 244 L HA -0.117 4.227 4.340 0.006 0.000 0.207 244 L C 1.844 178.659 176.870 -0.091 0.000 1.078 244 L CA 1.891 56.688 54.840 -0.071 0.000 0.749 244 L CB -0.727 41.287 42.059 -0.075 0.000 0.901 244 L HN 0.088 nan 8.230 nan 0.000 0.433 245 N N -0.320 118.341 118.700 -0.065 0.000 2.149 245 N HA -0.281 4.462 4.740 0.006 0.000 0.188 245 N C 1.929 177.422 175.510 -0.029 0.000 1.019 245 N CA 1.702 54.713 53.050 -0.066 0.000 0.857 245 N CB -0.196 38.266 38.487 -0.042 0.000 0.997 245 N HN 0.584 nan 8.380 nan 0.000 0.426 246 E N -0.074 120.116 120.200 -0.017 0.000 2.051 246 E HA -0.191 4.162 4.350 0.006 0.000 0.192 246 E C 2.043 178.636 176.600 -0.013 0.000 0.991 246 E CA 1.111 57.508 56.400 -0.004 0.000 0.799 246 E CB -0.223 29.475 29.700 -0.003 0.000 0.748 246 E HN 0.550 nan 8.360 nan 0.000 0.449 247 I N 0.481 121.029 120.570 -0.037 0.000 2.286 247 I HA -0.220 3.954 4.170 0.006 0.000 0.245 247 I C 2.159 178.233 176.117 -0.071 0.000 1.104 247 I CA 0.842 62.113 61.300 -0.048 0.000 1.397 247 I CB 0.021 37.985 38.000 -0.060 0.000 1.072 247 I HN 0.211 nan 8.210 nan 0.000 0.417 248 I N 0.426 120.934 120.570 -0.103 0.000 2.226 248 I HA -0.308 3.865 4.170 0.006 0.000 0.245 248 I C 2.361 178.405 176.117 -0.121 0.000 1.100 248 I CA 1.713 62.925 61.300 -0.148 0.000 1.374 248 I CB -0.633 37.253 38.000 -0.191 0.000 1.057 248 I HN 0.239 nan 8.210 nan 0.000 0.413 249 T N 0.191 114.736 114.554 -0.014 0.000 2.788 249 T HA -0.166 4.187 4.350 0.006 0.000 0.268 249 T C 2.048 176.803 174.700 0.091 0.000 1.044 249 T CA 1.162 63.338 62.100 0.127 0.000 1.139 249 T CB -0.224 68.761 68.868 0.194 0.000 0.867 249 T HN 0.282 nan 8.240 nan 0.000 0.454 250 R N 0.360 120.882 120.500 0.036 0.000 2.096 250 R HA 0.060 4.404 4.340 0.006 0.000 0.235 250 R C 2.522 178.842 176.300 0.033 0.000 1.127 250 R CA 1.227 57.352 56.100 0.040 0.000 0.968 250 R CB -0.294 30.020 30.300 0.023 0.000 0.861 250 R HN 0.425 nan 8.270 nan 0.000 0.440 251 M N 0.256 119.839 119.600 -0.029 0.000 2.279 251 M HA -0.143 4.340 4.480 0.006 0.000 0.264 251 M C 1.386 177.636 176.300 -0.084 0.000 1.062 251 M CA 1.332 56.601 55.300 -0.052 0.000 1.099 251 M CB 0.033 32.556 32.600 -0.128 0.000 1.394 251 M HN 0.118 nan 8.290 nan 0.000 0.426 252 L N -0.068 121.052 121.223 -0.172 0.000 2.653 252 L HA 0.108 4.452 4.340 0.006 0.000 0.232 252 L C 0.714 177.696 176.870 0.186 0.000 1.169 252 L CA -0.466 54.180 54.840 -0.323 0.000 0.951 252 L CB -0.810 40.867 42.059 -0.638 0.000 1.181 252 L HN 0.248 nan 8.230 nan 0.000 0.460 253 N N 1.089 119.930 118.700 0.235 0.000 2.454 253 N HA 0.001 4.745 4.740 0.006 0.000 0.254 253 N C 1.143 176.859 175.510 0.343 0.000 1.228 253 N CA 0.095 53.304 53.050 0.265 0.000 0.900 253 N CB 1.272 39.869 38.487 0.183 0.000 1.089 253 N HN 0.225 nan 8.380 nan 0.000 0.449 254 L N 1.897 123.275 121.223 0.258 0.000 2.079 254 L HA -0.121 4.222 4.340 0.006 0.000 0.210 254 L C 0.732 177.562 176.870 -0.066 0.000 1.081 254 L CA 1.124 56.034 54.840 0.117 0.000 0.752 254 L CB -0.253 41.845 42.059 0.064 0.000 0.896 254 L HN 0.347 nan 8.230 nan 0.000 0.433 255 K N 1.253 121.555 120.400 -0.164 0.000 2.276 255 K HA 0.038 4.361 4.320 0.006 0.000 0.285 255 K C 0.503 176.827 176.600 -0.460 0.000 1.062 255 K CA -0.151 55.819 56.287 -0.528 0.000 0.918 255 K CB 1.097 32.907 32.500 -1.150 0.000 1.055 255 K HN 0.076 nan 8.250 nan 0.000 0.477 256 D N 2.055 122.252 120.400 -0.337 0.000 2.149 256 D HA -0.257 4.387 4.640 0.006 0.000 0.198 256 D C 1.437 177.673 176.300 -0.107 0.000 0.990 256 D CA 1.607 55.525 54.000 -0.136 0.000 0.839 256 D CB -0.631 40.133 40.800 -0.060 0.000 0.948 256 D HN 0.712 nan 8.370 nan 0.000 0.460 257 Y N -1.164 119.092 120.300 -0.073 0.000 2.571 257 Y HA 0.120 4.672 4.550 0.004 0.000 0.294 257 Y C 1.598 177.508 175.900 0.017 0.000 1.141 257 Y CA 0.588 58.651 58.100 -0.062 0.000 1.308 257 Y CB -0.641 37.752 38.460 -0.111 0.000 1.002 257 Y HN 0.001 nan 8.280 nan 0.000 0.551 258 H N 0.852 119.857 119.070 -0.107 0.000 2.563 258 H HA 0.267 4.827 4.556 0.006 0.000 0.264 258 H C 0.336 175.678 175.328 0.023 0.000 0.957 258 H CA -0.182 55.869 56.048 0.005 0.000 1.173 258 H CB 0.092 29.822 29.762 -0.052 0.000 1.420 258 H HN 0.323 nan 8.280 nan 0.000 0.551 259 R N 2.260 122.834 120.500 0.123 0.000 2.543 259 R HA 0.128 4.472 4.340 0.006 0.000 0.277 259 R C -2.221 174.133 176.300 0.090 0.000 1.074 259 R CA -1.546 54.615 56.100 0.101 0.000 1.076 259 R CB 0.075 30.434 30.300 0.099 0.000 0.993 259 R HN 0.118 nan 8.270 nan 0.000 0.459 260 P HA -0.015 nan 4.420 nan 0.000 0.271 260 P C -0.470 176.864 177.300 0.056 0.000 1.218 260 P CA -0.262 62.872 63.100 0.056 0.000 0.780 260 P CB 1.060 32.779 31.700 0.033 0.000 0.901 261 S N 1.038 116.773 115.700 0.057 0.000 2.624 261 S HA 0.098 4.572 4.470 0.006 0.000 0.263 261 S C 1.544 176.177 174.600 0.055 0.000 1.287 261 S CA -0.662 57.574 58.200 0.060 0.000 0.990 261 S CB -0.021 63.213 63.200 0.056 0.000 0.950 261 S HN 0.232 nan 8.310 nan 0.000 0.561 262 V N 1.670 121.627 119.914 0.071 0.000 2.278 262 V HA -0.223 3.901 4.120 0.006 0.000 0.251 262 V C 2.663 178.782 176.094 0.042 0.000 1.062 262 V CA 2.601 64.934 62.300 0.056 0.000 1.038 262 V CB -1.318 30.552 31.823 0.078 0.000 0.646 262 V HN 0.904 nan 8.190 nan 0.000 0.447 263 E N -0.136 120.094 120.200 0.050 0.000 2.085 263 E HA -0.227 4.126 4.350 0.006 0.000 0.194 263 E C 2.177 178.800 176.600 0.038 0.000 0.994 263 E CA 1.574 58.001 56.400 0.045 0.000 0.801 263 E CB -0.262 29.465 29.700 0.045 0.000 0.743 263 E HN 0.685 nan 8.360 nan 0.000 0.453 264 E N 0.011 120.233 120.200 0.037 0.000 2.106 264 E HA -0.112 4.242 4.350 0.006 0.000 0.192 264 E C 2.057 178.669 176.600 0.020 0.000 0.984 264 E CA 0.669 57.088 56.400 0.031 0.000 0.806 264 E CB -0.091 29.631 29.700 0.037 0.000 0.750 264 E HN 0.261 nan 8.360 nan 0.000 0.458 265 I N 0.908 121.486 120.570 0.013 0.000 2.179 265 I HA -0.296 3.877 4.170 0.006 0.000 0.242 265 I C 2.215 178.328 176.117 -0.007 0.000 1.088 265 I CA 1.152 62.448 61.300 -0.008 0.000 1.357 265 I CB -0.205 37.782 38.000 -0.022 0.000 1.051 265 I HN 0.123 nan 8.210 nan 0.000 0.409 266 L N 0.174 121.402 121.223 0.008 0.000 2.275 266 L HA -0.159 4.184 4.340 0.006 0.000 0.215 266 L C 2.162 179.058 176.870 0.043 0.000 1.119 266 L CA 1.072 55.927 54.840 0.024 0.000 0.790 266 L CB -0.510 41.577 42.059 0.047 0.000 0.919 266 L HN 0.269 nan 8.230 nan 0.000 0.443 267 E N -0.343 119.878 120.200 0.035 0.000 2.418 267 E HA -0.089 4.264 4.350 0.006 0.000 0.197 267 E C 0.744 177.363 176.600 0.031 0.000 1.026 267 E CA -0.217 56.205 56.400 0.036 0.000 0.862 267 E CB -0.031 29.688 29.700 0.032 0.000 0.799 267 E HN 0.333 nan 8.360 nan 0.000 0.518 268 N N 1.563 120.275 118.700 0.020 0.000 2.412 268 N HA -0.048 4.696 4.740 0.006 0.000 0.258 268 N C -1.902 173.624 175.510 0.026 0.000 1.236 268 N CA -1.006 52.052 53.050 0.013 0.000 0.882 268 N CB 1.030 39.512 38.487 -0.009 0.000 1.066 268 N HN -0.167 nan 8.380 nan 0.000 0.465 269 P HA -0.098 nan 4.420 nan 0.000 0.220 269 P C 1.456 178.790 177.300 0.057 0.000 1.144 269 P CA 0.879 64.005 63.100 0.043 0.000 0.800 269 P CB 0.263 31.984 31.700 0.036 0.000 0.772 270 L N -1.520 119.724 121.223 0.035 0.000 2.127 270 L HA -0.107 4.236 4.340 0.006 0.000 0.211 270 L C 1.242 178.155 176.870 0.072 0.000 1.089 270 L CA 0.806 55.666 54.840 0.034 0.000 0.757 270 L CB -0.508 41.529 42.059 -0.036 0.000 0.899 270 L HN -0.032 nan 8.230 nan 0.000 0.434 271 I N 0.877 121.485 120.570 0.064 0.000 2.312 271 I HA 0.175 4.348 4.170 0.006 0.000 0.291 271 I C -0.285 175.975 176.117 0.238 0.000 1.031 271 I CA -0.010 61.363 61.300 0.122 0.000 1.293 271 I CB 0.765 38.779 38.000 0.025 0.000 1.403 271 I HN 0.037 nan 8.210 nan 0.000 0.484 272 L N 4.937 126.377 121.223 0.362 0.000 2.279 272 L HA 0.395 4.739 4.340 0.006 0.000 0.262 272 L C 1.397 178.357 176.870 0.151 0.000 1.019 272 L CA -0.734 54.213 54.840 0.178 0.000 0.823 272 L CB 1.399 43.525 42.059 0.111 0.000 1.358 272 L HN 0.469 nan 8.230 nan 0.000 0.432 273 E N 0.879 121.125 120.200 0.077 0.000 2.085 273 E HA -0.250 4.103 4.350 0.006 0.000 0.194 273 E C 1.749 178.447 176.600 0.164 0.000 0.994 273 E CA 1.912 58.319 56.400 0.012 0.000 0.801 273 E CB -0.044 29.655 29.700 -0.001 0.000 0.743 273 E HN 0.766 nan 8.360 nan 0.000 0.453 274 H N -1.678 117.419 119.070 0.046 0.000 2.545 274 H HA -0.064 4.496 4.556 0.006 0.000 0.282 274 H C 0.995 176.394 175.328 0.119 0.000 1.020 274 H CA 1.260 57.343 56.048 0.059 0.000 1.243 274 H CB -0.716 28.962 29.762 -0.141 0.000 1.377 274 H HN 0.375 nan 8.280 nan 0.000 0.581 275 H N -0.357 118.582 119.070 -0.218 0.000 2.548 275 H HA 0.082 4.641 4.556 0.005 0.000 0.268 275 H C 0.285 175.575 175.328 -0.063 0.000 0.975 275 H CA 0.069 56.008 56.048 -0.181 0.000 1.195 275 H CB 0.163 29.758 29.762 -0.278 0.000 1.397 275 H HN 0.419 nan 8.280 nan 0.000 0.572 276 H N -0.646 118.432 119.070 0.014 0.000 2.490 276 H HA 0.116 4.675 4.556 0.005 0.000 0.354 276 H C 0.379 175.584 175.328 -0.204 0.000 1.365 276 H CA -0.592 55.403 56.048 -0.088 0.000 1.413 276 H CB 0.285 29.939 29.762 -0.181 0.000 1.631 276 H HN 0.399 nan 8.280 nan 0.000 0.607 277 H N -1.138 117.852 119.070 -0.132 0.000 2.771 277 H HA 0.288 4.848 4.556 0.006 0.000 0.364 277 H C -0.924 174.076 175.328 -0.546 0.000 1.133 277 H CA -0.210 55.714 56.048 -0.207 0.000 1.423 277 H CB 0.277 29.927 29.762 -0.187 0.000 1.425 277 H HN 0.589 nan 8.280 nan 0.000 0.606 278 H N 1.442 120.424 119.070 -0.147 0.000 2.877 278 H HA 0.243 4.803 4.556 0.007 0.000 0.347 278 H C -0.290 175.020 175.328 -0.029 0.000 1.042 278 H CA -0.821 55.121 56.048 -0.176 0.000 1.276 278 H CB 0.623 30.342 29.762 -0.072 0.000 1.681 278 H HN 0.660 nan 8.280 nan 0.000 0.521 279 H N 0.000 119.190 119.070 0.200 0.000 2.539 279 H HA 0.000 4.559 4.556 0.005 0.000 0.296 279 H CA 0.000 56.147 56.048 0.165 0.000 1.023 279 H CB 0.000 29.841 29.762 0.132 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496