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 2xkc_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXYGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXXXL KPANVFLDGK DATA SEQUENCE QNVKLGDXXX XXXXXXXXXX XXXXXGTPYY MSPEQMNRXX 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 0.000 174.696 174.600 0.160 0.000 1.055 3 S CA 0.000 58.292 58.200 0.154 0.000 1.107 3 S CB 0.000 63.271 63.200 0.119 0.000 0.593 4 R N 0.190 120.777 120.500 0.146 0.000 2.711 4 R HA 0.933 5.275 4.340 0.004 0.000 0.284 4 R C 1.308 177.727 176.300 0.200 0.000 0.968 4 R CA -0.024 56.155 56.100 0.131 0.000 0.924 4 R CB 0.133 30.475 30.300 0.071 0.000 1.162 4 R HN 0.785 nan 8.270 nan 0.000 0.465 5 A N 0.488 123.394 122.820 0.143 0.000 2.032 5 A HA -0.205 4.118 4.320 0.004 0.000 0.221 5 A C 1.773 179.499 177.584 0.237 0.000 1.165 5 A CA 2.042 54.168 52.037 0.148 0.000 0.645 5 A CB -0.365 18.532 19.000 -0.173 0.000 0.807 5 A HN 0.954 nan 8.150 nan 0.000 0.453 6 E N -0.546 119.726 120.200 0.121 0.000 2.418 6 E HA -0.131 4.222 4.350 0.004 0.000 0.197 6 E C 0.413 177.017 176.600 0.007 0.000 1.026 6 E CA 0.833 57.273 56.400 0.068 0.000 0.862 6 E CB -0.230 29.491 29.700 0.034 0.000 0.799 6 E HN 0.486 nan 8.360 nan 0.000 0.518 7 D N 0.085 120.459 120.400 -0.044 0.000 2.312 7 D HA -0.036 4.606 4.640 0.004 0.000 0.211 7 D C -0.307 175.703 176.300 -0.483 0.000 0.964 7 D CA 0.806 54.622 54.000 -0.307 0.000 0.877 7 D CB 0.078 40.587 40.800 -0.485 0.000 0.924 7 D HN 0.275 nan 8.370 nan 0.000 0.515 8 Y N 0.256 120.545 120.300 -0.018 0.000 2.468 8 Y HA 0.380 4.933 4.550 0.004 0.000 0.342 8 Y C 0.298 176.105 175.900 -0.155 0.000 1.021 8 Y CA -1.074 56.953 58.100 -0.122 0.000 1.079 8 Y CB 1.586 39.924 38.460 -0.203 0.000 1.226 8 Y HN -0.346 nan 8.280 nan 0.000 0.460 9 E N 1.536 121.697 120.200 -0.066 0.000 2.145 9 E HA 0.473 4.825 4.350 0.004 0.000 0.270 9 E C -1.461 175.009 176.600 -0.216 0.000 0.906 9 E CA -0.692 55.646 56.400 -0.104 0.000 0.761 9 E CB 1.187 30.836 29.700 -0.085 0.000 1.116 9 E HN 0.483 nan 8.360 nan 0.000 0.408 10 V N 6.872 126.665 119.914 -0.201 0.000 2.479 10 V HA -0.023 4.099 4.120 0.004 0.000 0.281 10 V C 1.272 177.263 176.094 -0.171 0.000 1.031 10 V CA 0.385 62.533 62.300 -0.253 0.000 1.038 10 V CB 0.533 32.301 31.823 -0.091 0.000 0.981 10 V HN 0.813 nan 8.190 nan 0.000 0.478 11 L N 5.161 126.233 121.223 -0.252 0.000 2.115 11 L HA 0.211 4.554 4.340 0.004 0.000 0.200 11 L C 0.380 177.235 176.870 -0.025 0.000 1.094 11 L CA 0.911 55.649 54.840 -0.171 0.000 0.769 11 L CB -0.154 41.721 42.059 -0.306 0.000 0.931 11 L HN 0.789 nan 8.230 nan 0.000 0.455 12 Y N -3.506 116.746 120.300 -0.080 0.000 2.624 12 Y HA 0.475 5.027 4.550 0.004 0.000 0.334 12 Y C -0.624 175.271 175.900 -0.008 0.000 1.155 12 Y CA -1.578 56.504 58.100 -0.030 0.000 1.046 12 Y CB 0.326 38.775 38.460 -0.019 0.000 1.316 12 Y HN -0.292 nan 8.280 nan 0.000 0.457 13 T N 3.273 117.980 114.554 0.256 0.000 2.851 13 T HA 0.319 4.671 4.350 0.004 0.000 0.298 13 T C 1.183 176.052 174.700 0.281 0.000 0.977 13 T CA -0.009 62.212 62.100 0.202 0.000 1.126 13 T CB 0.420 69.388 68.868 0.168 0.000 0.916 13 T HN 0.702 nan 8.240 nan 0.000 0.529 14 I N 1.600 122.300 120.570 0.216 0.000 2.368 14 I HA 0.273 4.445 4.170 0.004 0.000 0.238 14 I C 1.504 177.732 176.117 0.186 0.000 1.076 14 I CA 0.365 61.809 61.300 0.241 0.000 1.397 14 I CB -0.063 38.065 38.000 0.214 0.000 1.141 14 I HN 0.659 nan 8.210 nan 0.000 0.430 15 G N -0.547 108.350 108.800 0.162 0.000 2.694 15 G HA2 0.630 4.592 3.960 0.004 0.000 0.290 15 G HA3 0.630 4.592 3.960 0.004 0.000 0.290 15 G C -1.146 173.826 174.900 0.120 0.000 1.386 15 G CA -0.147 45.034 45.100 0.135 0.000 0.872 15 G HN -0.022 nan 8.290 nan 0.000 0.475 20 G N 0.030 108.842 108.800 0.020 0.000 2.441 20 G HA2 0.469 4.431 3.960 0.004 0.000 0.225 20 G HA3 0.469 4.431 3.960 0.004 0.000 0.225 20 G C -1.547 173.380 174.900 0.045 0.000 1.200 20 G CA -0.324 44.783 45.100 0.012 0.000 0.947 20 G HN 0.609 nan 8.290 nan 0.000 0.484 21 R N -0.610 119.921 120.500 0.052 0.000 2.357 21 R HA 0.532 4.874 4.340 0.004 0.000 0.296 21 R C -0.936 175.459 176.300 0.158 0.000 1.052 21 R CA -0.194 55.969 56.100 0.105 0.000 0.988 21 R CB 1.100 31.472 30.300 0.120 0.000 1.025 21 R HN 0.573 nan 8.270 nan 0.000 0.469 22 C N 4.041 123.448 119.300 0.178 0.000 2.379 22 C HA 0.481 4.944 4.460 0.004 0.000 0.323 22 C C -0.967 174.144 174.990 0.203 0.000 1.262 22 C CA -0.344 58.802 59.018 0.213 0.000 1.581 22 C CB 1.089 28.931 27.740 0.170 0.000 2.221 22 C HN 0.781 nan 8.230 nan 0.000 0.497 23 Q N 3.457 123.381 119.800 0.207 0.000 2.359 23 Q HA 0.379 4.722 4.340 0.004 0.000 0.274 23 Q C -1.377 174.486 176.000 -0.229 0.000 1.074 23 Q CA -0.633 55.181 55.803 0.020 0.000 0.810 23 Q CB 2.532 31.322 28.738 0.086 0.000 1.342 23 Q HN 0.700 nan 8.270 nan 0.000 0.427 24 K N 3.336 123.505 120.400 -0.385 0.000 2.258 24 K HA 0.471 4.793 4.320 0.004 0.000 0.284 24 K C -0.675 175.550 176.600 -0.625 0.000 1.051 24 K CA -0.164 55.778 56.287 -0.574 0.000 0.923 24 K CB 0.457 32.406 32.500 -0.918 0.000 1.046 24 K HN 0.632 nan 8.250 nan 0.000 0.474 25 I N 0.292 120.504 120.570 -0.597 0.000 2.934 25 I HA 0.559 4.731 4.170 0.004 0.000 0.306 25 I C -1.180 174.714 176.117 -0.372 0.000 1.110 25 I CA -1.244 59.708 61.300 -0.580 0.000 1.019 25 I CB 2.165 39.612 38.000 -0.921 0.000 1.227 25 I HN 0.542 nan 8.210 nan 0.000 0.434 26 R N 3.430 123.775 120.500 -0.259 0.000 2.437 26 R HA 0.441 4.783 4.340 0.004 0.000 0.310 26 R C -0.800 175.461 176.300 -0.064 0.000 0.955 26 R CA -0.810 55.198 56.100 -0.153 0.000 0.851 26 R CB 1.840 32.051 30.300 -0.148 0.000 1.161 26 R HN 0.840 nan 8.270 nan 0.000 0.446 27 R N 3.624 124.112 120.500 -0.020 0.000 2.370 27 R HA 0.038 4.381 4.340 0.004 0.000 0.309 27 R C 0.562 176.763 176.300 -0.166 0.000 1.059 27 R CA 0.252 56.284 56.100 -0.113 0.000 0.981 27 R CB 0.723 30.967 30.300 -0.093 0.000 0.972 27 R HN 0.651 nan 8.270 nan 0.000 0.437 28 K N 1.448 121.720 120.400 -0.214 0.000 2.097 28 K HA -0.168 4.154 4.320 0.004 0.000 0.206 28 K C 2.022 178.546 176.600 -0.128 0.000 1.049 28 K CA 1.900 58.098 56.287 -0.149 0.000 0.933 28 K CB 0.021 32.435 32.500 -0.143 0.000 0.717 28 K HN 0.736 nan 8.250 nan 0.000 0.442 29 S N 1.934 117.543 115.700 -0.152 0.000 2.359 29 S HA -0.193 4.280 4.470 0.004 0.000 0.223 29 S C 1.501 176.050 174.600 -0.084 0.000 1.039 29 S CA 1.853 59.986 58.200 -0.112 0.000 1.042 29 S CB -0.309 62.819 63.200 -0.119 0.000 0.915 29 S HN 0.448 nan 8.310 nan 0.000 0.439 30 D N -1.274 119.074 120.400 -0.087 0.000 2.500 30 D HA 0.281 4.923 4.640 0.004 0.000 0.218 30 D C 1.290 177.552 176.300 -0.063 0.000 1.140 30 D CA 0.515 54.476 54.000 -0.066 0.000 0.830 30 D CB -0.356 40.409 40.800 -0.059 0.000 1.055 30 D HN 0.740 nan 8.370 nan 0.000 0.512 31 G N 1.334 110.089 108.800 -0.076 0.000 2.136 31 G HA2 -0.343 3.619 3.960 0.004 0.000 0.242 31 G HA3 -0.343 3.619 3.960 0.004 0.000 0.242 31 G C 0.126 174.982 174.900 -0.072 0.000 0.989 31 G CA 0.256 45.313 45.100 -0.072 0.000 0.682 31 G HN 0.609 nan 8.290 nan 0.000 0.522 32 K N 0.687 121.042 120.400 -0.076 0.000 2.412 32 K HA 0.373 4.695 4.320 0.004 0.000 0.281 32 K C 0.888 177.433 176.600 -0.091 0.000 1.027 32 K CA -0.583 55.657 56.287 -0.077 0.000 0.989 32 K CB 0.145 32.585 32.500 -0.100 0.000 0.935 32 K HN 0.090 nan 8.250 nan 0.000 0.475 33 I N 6.860 127.377 120.570 -0.088 0.000 2.416 33 I HA 0.196 4.369 4.170 0.004 0.000 0.288 33 I C 0.220 176.277 176.117 -0.100 0.000 1.051 33 I CA -0.040 61.172 61.300 -0.146 0.000 1.375 33 I CB -0.062 37.834 38.000 -0.173 0.000 1.407 33 I HN 0.652 nan 8.210 nan 0.000 0.516 34 L N 6.371 127.497 121.223 -0.160 0.000 2.357 34 L HA 0.778 5.120 4.340 0.004 0.000 0.244 34 L C -0.426 176.358 176.870 -0.142 0.000 1.115 34 L CA -1.058 53.740 54.840 -0.071 0.000 0.919 34 L CB 2.118 44.121 42.059 -0.093 0.000 1.532 34 L HN 0.409 nan 8.230 nan 0.000 0.416 35 V N -2.322 117.568 119.914 -0.040 0.000 3.040 35 V HA 0.796 4.918 4.120 0.004 0.000 0.312 35 V C -1.986 174.134 176.094 0.044 0.000 1.115 35 V CA -0.394 61.860 62.300 -0.078 0.000 0.998 35 V CB 2.136 33.990 31.823 0.052 0.000 1.042 35 V HN 0.847 nan 8.190 nan 0.000 0.433 36 W N 1.704 122.994 121.300 -0.016 0.000 2.975 36 W HA 0.847 5.509 4.660 0.003 0.000 0.342 36 W C -1.185 175.385 176.519 0.085 0.000 1.168 36 W CA -2.189 55.175 57.345 0.030 0.000 1.141 36 W CB 1.472 30.928 29.460 -0.007 0.000 1.445 36 W HN 0.869 nan 8.180 nan 0.000 0.560 37 K N 1.615 122.239 120.400 0.374 0.000 2.413 37 K HA 0.320 4.642 4.320 0.004 0.000 0.257 37 K C -0.739 175.863 176.600 0.004 0.000 0.946 37 K CA -0.331 56.073 56.287 0.195 0.000 0.823 37 K CB 1.418 33.996 32.500 0.130 0.000 1.109 37 K HN 0.622 nan 8.250 nan 0.000 0.427 38 E N 4.265 124.428 120.200 -0.061 0.000 2.194 38 E HA 0.177 4.529 4.350 0.004 0.000 0.284 38 E C -0.769 175.703 176.600 -0.214 0.000 1.035 38 E CA -0.641 55.573 56.400 -0.310 0.000 0.836 38 E CB 0.931 30.474 29.700 -0.262 0.000 1.070 38 E HN 0.209 nan 8.360 nan 0.000 0.401 39 L N 3.417 124.484 121.223 -0.260 0.000 2.316 39 L HA 0.221 4.564 4.340 0.004 0.000 0.280 39 L C -0.294 176.479 176.870 -0.161 0.000 1.006 39 L CA -0.690 54.064 54.840 -0.143 0.000 0.836 39 L CB 1.089 43.105 42.059 -0.072 0.000 1.221 39 L HN 0.502 nan 8.230 nan 0.000 0.418 40 D N 2.657 122.959 120.400 -0.163 0.000 2.453 40 D HA 0.050 4.692 4.640 0.004 0.000 0.223 40 D C 0.884 177.080 176.300 -0.172 0.000 1.183 40 D CA -0.218 53.642 54.000 -0.233 0.000 0.933 40 D CB 0.429 41.113 40.800 -0.194 0.000 1.038 40 D HN 0.424 nan 8.370 nan 0.000 0.513 41 Y N 1.372 121.609 120.300 -0.105 0.000 2.529 41 Y HA 0.295 4.848 4.550 0.005 0.000 0.290 41 Y C 1.890 177.754 175.900 -0.060 0.000 1.177 41 Y CA -0.093 57.961 58.100 -0.077 0.000 1.305 41 Y CB -0.405 38.008 38.460 -0.077 0.000 1.047 41 Y HN 0.236 nan 8.280 nan 0.000 0.522 42 G N 0.161 108.718 108.800 -0.404 0.000 2.485 42 G HA2 -0.315 3.648 3.960 0.004 0.000 0.221 42 G HA3 -0.315 3.648 3.960 0.004 0.000 0.221 42 G C 1.567 176.420 174.900 -0.078 0.000 1.115 42 G CA 1.177 46.118 45.100 -0.265 0.000 0.751 42 G HN 0.465 nan 8.290 nan 0.000 0.567 43 S N -0.317 115.353 115.700 -0.051 0.000 2.582 43 S HA 0.444 4.916 4.470 0.004 0.000 0.234 43 S C 0.813 175.420 174.600 0.011 0.000 0.961 43 S CA -0.491 57.698 58.200 -0.019 0.000 0.953 43 S CB -0.292 62.891 63.200 -0.028 0.000 0.800 43 S HN 0.232 nan 8.310 nan 0.000 0.471 44 M N 1.983 121.611 119.600 0.046 0.000 2.444 44 M HA 0.309 4.791 4.480 0.004 0.000 0.319 44 M C 0.702 177.030 176.300 0.046 0.000 1.183 44 M CA -0.555 54.777 55.300 0.052 0.000 1.032 44 M CB 1.597 34.247 32.600 0.083 0.000 1.569 44 M HN 0.245 nan 8.290 nan 0.000 0.468 45 T N -1.820 112.749 114.554 0.024 0.000 2.824 45 T HA 0.360 4.713 4.350 0.004 0.000 0.277 45 T C 1.160 175.865 174.700 0.007 0.000 0.975 45 T CA -0.012 62.096 62.100 0.015 0.000 0.966 45 T CB 0.898 69.769 68.868 0.005 0.000 1.054 45 T HN 0.756 nan 8.240 nan 0.000 0.533 46 E N -0.211 119.988 120.200 -0.001 0.000 2.268 46 E HA 0.119 4.472 4.350 0.004 0.000 0.195 46 E C 2.266 178.854 176.600 -0.021 0.000 0.995 46 E CA 1.434 57.825 56.400 -0.014 0.000 0.836 46 E CB -1.104 28.588 29.700 -0.012 0.000 0.763 46 E HN 0.901 nan 8.360 nan 0.000 0.491 47 A N 0.892 123.704 122.820 -0.014 0.000 1.874 47 A HA -0.089 4.233 4.320 0.004 0.000 0.214 47 A C 2.179 179.751 177.584 -0.019 0.000 1.189 47 A CA 1.455 53.483 52.037 -0.016 0.000 0.615 47 A CB -0.141 18.852 19.000 -0.012 0.000 0.830 47 A HN 0.517 nan 8.150 nan 0.000 0.443 48 E N 0.113 120.305 120.200 -0.014 0.000 2.110 48 E HA -0.174 4.178 4.350 0.004 0.000 0.193 48 E C 1.942 178.526 176.600 -0.026 0.000 0.988 48 E CA 1.271 57.663 56.400 -0.014 0.000 0.804 48 E CB -0.147 29.552 29.700 -0.002 0.000 0.745 48 E HN 0.557 nan 8.360 nan 0.000 0.458 49 K N 0.240 120.618 120.400 -0.036 0.000 2.155 49 K HA -0.136 4.186 4.320 0.004 0.000 0.203 49 K C 2.613 179.163 176.600 -0.083 0.000 1.052 49 K CA 1.250 57.490 56.287 -0.079 0.000 0.948 49 K CB -0.162 32.268 32.500 -0.117 0.000 0.728 49 K HN 0.125 nan 8.250 nan 0.000 0.448 50 Q N 0.607 120.371 119.800 -0.060 0.000 2.084 50 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 50 Q C 2.279 178.250 176.000 -0.048 0.000 0.978 50 Q CA 2.358 58.129 55.803 -0.053 0.000 0.844 50 Q CB -1.193 27.522 28.738 -0.038 0.000 0.898 50 Q HN 0.514 nan 8.270 nan 0.000 0.426 51 M N -0.348 119.227 119.600 -0.041 0.000 2.254 51 M HA 0.391 4.874 4.480 0.004 0.000 0.265 51 M C 2.444 178.716 176.300 -0.046 0.000 1.066 51 M CA 1.869 57.146 55.300 -0.037 0.000 1.123 51 M CB -0.811 31.772 32.600 -0.029 0.000 1.388 51 M HN 0.534 nan 8.290 nan 0.000 0.425 52 L N 0.591 121.781 121.223 -0.055 0.000 2.093 52 L HA 0.054 4.397 4.340 0.004 0.000 0.208 52 L C 2.649 179.472 176.870 -0.078 0.000 1.085 52 L CA 2.117 56.918 54.840 -0.065 0.000 0.755 52 L CB -0.602 41.414 42.059 -0.072 0.000 0.904 52 L HN 0.364 nan 8.230 nan 0.000 0.435 53 V N -1.579 118.285 119.914 -0.083 0.000 2.283 53 V HA -0.224 3.899 4.120 0.004 0.000 0.243 53 V C 2.484 178.542 176.094 -0.061 0.000 1.039 53 V CA 2.358 64.610 62.300 -0.080 0.000 1.016 53 V CB -1.220 30.552 31.823 -0.085 0.000 0.650 53 V HN 0.560 nan 8.190 nan 0.000 0.449 54 S N 0.518 116.187 115.700 -0.051 0.000 2.419 54 S HA -0.079 4.393 4.470 0.004 0.000 0.233 54 S C 2.038 176.614 174.600 -0.041 0.000 1.016 54 S CA 1.993 60.169 58.200 -0.040 0.000 0.974 54 S CB -0.519 62.662 63.200 -0.032 0.000 0.786 54 S HN 1.073 nan 8.310 nan 0.000 0.492 55 E N 1.111 121.282 120.200 -0.049 0.000 2.107 55 E HA 0.107 4.460 4.350 0.004 0.000 0.191 55 E C 2.089 178.645 176.600 -0.074 0.000 0.982 55 E CA 1.240 57.608 56.400 -0.054 0.000 0.809 55 E CB -1.104 28.564 29.700 -0.053 0.000 0.756 55 E HN 0.504 nan 8.360 nan 0.000 0.459 56 V N 1.788 121.651 119.914 -0.084 0.000 2.871 56 V HA -0.136 3.986 4.120 0.004 0.000 0.256 56 V C 1.811 177.858 176.094 -0.078 0.000 1.082 56 V CA 1.408 63.643 62.300 -0.110 0.000 1.105 56 V CB -0.354 31.406 31.823 -0.106 0.000 0.713 56 V HN 0.445 nan 8.190 nan 0.000 0.473 57 N N 0.395 119.064 118.700 -0.051 0.000 2.244 57 N HA -0.011 4.731 4.740 0.004 0.000 0.183 57 N C 1.605 177.103 175.510 -0.020 0.000 1.016 57 N CA 1.117 54.150 53.050 -0.028 0.000 0.866 57 N CB -0.180 38.294 38.487 -0.022 0.000 0.980 57 N HN 0.406 nan 8.380 nan 0.000 0.430 58 L N -0.563 120.643 121.223 -0.028 0.000 2.418 58 L HA 0.052 4.394 4.340 0.004 0.000 0.218 58 L C 1.569 178.431 176.870 -0.013 0.000 1.125 58 L CA 0.176 55.008 54.840 -0.015 0.000 0.835 58 L CB -0.114 41.936 42.059 -0.015 0.000 0.953 58 L HN 0.061 nan 8.230 nan 0.000 0.454 59 L N 0.634 121.827 121.223 -0.050 0.000 2.179 59 L HA -0.090 4.253 4.340 0.004 0.000 0.208 59 L C 3.201 180.090 176.870 0.032 0.000 1.096 59 L CA 1.620 56.418 54.840 -0.070 0.000 0.779 59 L CB -0.759 41.116 42.059 -0.307 0.000 0.922 59 L HN 0.190 nan 8.230 nan 0.000 0.443 60 R N 0.063 120.571 120.500 0.014 0.000 2.189 60 R HA -0.025 4.318 4.340 0.004 0.000 0.223 60 R C 2.033 178.365 176.300 0.055 0.000 1.092 60 R CA 1.576 57.707 56.100 0.052 0.000 0.989 60 R CB -1.817 28.502 30.300 0.032 0.000 0.876 60 R HN 0.559 nan 8.270 nan 0.000 0.457 61 E N 0.738 120.964 120.200 0.043 0.000 2.028 61 E HA 0.200 4.552 4.350 0.004 0.000 0.190 61 E C 1.305 177.933 176.600 0.046 0.000 0.984 61 E CA 0.634 57.057 56.400 0.038 0.000 0.800 61 E CB -0.437 29.280 29.700 0.028 0.000 0.758 61 E HN 0.615 nan 8.360 nan 0.000 0.448 62 L N 1.858 123.117 121.223 0.061 0.000 2.791 62 L HA 0.282 4.625 4.340 0.004 0.000 0.276 62 L C 0.578 177.477 176.870 0.048 0.000 1.136 62 L CA 0.458 55.335 54.840 0.061 0.000 1.008 62 L CB -0.273 41.831 42.059 0.075 0.000 1.348 62 L HN 0.416 nan 8.230 nan 0.000 0.476 63 K N 4.500 124.927 120.400 0.046 0.000 2.464 63 K HA 0.437 4.760 4.320 0.004 0.000 0.252 63 K C -1.050 175.588 176.600 0.063 0.000 1.000 63 K CA -0.587 55.712 56.287 0.021 0.000 0.951 63 K CB 1.008 33.511 32.500 0.006 0.000 1.183 63 K HN 0.639 nan 8.250 nan 0.000 0.445 64 H N 3.105 122.129 119.070 -0.076 0.000 3.029 64 H HA 0.320 4.878 4.556 0.004 0.000 0.358 64 H C -2.506 172.735 175.328 -0.144 0.000 1.129 64 H CA -1.669 54.322 56.048 -0.096 0.000 1.230 64 H CB 2.861 32.577 29.762 -0.078 0.000 1.827 64 H HN 0.272 nan 8.280 nan 0.000 0.530 65 P HA -0.044 nan 4.420 nan 0.000 0.219 65 P C 0.122 177.320 177.300 -0.170 0.000 1.146 65 P CA 1.312 64.163 63.100 -0.415 0.000 0.808 65 P CB 0.338 31.370 31.700 -1.113 0.000 0.779 66 N N -1.408 117.349 118.700 0.094 0.000 2.214 66 N HA 0.203 4.945 4.740 0.004 0.000 0.214 66 N C -0.108 175.446 175.510 0.074 0.000 1.132 66 N CA -0.087 53.026 53.050 0.104 0.000 0.856 66 N CB 0.256 38.818 38.487 0.125 0.000 1.020 66 N HN 0.125 nan 8.380 nan 0.000 0.509 67 I N 0.966 121.577 120.570 0.069 0.000 2.406 67 I HA 0.231 4.403 4.170 0.004 0.000 0.290 67 I C -0.079 175.975 176.117 -0.104 0.000 0.999 67 I CA -1.150 60.142 61.300 -0.012 0.000 1.124 67 I CB 2.156 40.148 38.000 -0.014 0.000 1.289 67 I HN -0.237 nan 8.210 nan 0.000 0.441 68 V N 5.688 125.504 119.914 -0.162 0.000 2.583 68 V HA -0.097 4.025 4.120 0.004 0.000 0.302 68 V C 0.650 176.364 176.094 -0.634 0.000 1.033 68 V CA 0.343 62.430 62.300 -0.355 0.000 1.194 68 V CB -0.080 31.497 31.823 -0.411 0.000 0.879 68 V HN 0.614 nan 8.190 nan 0.000 0.482 69 R N 5.455 125.633 120.500 -0.537 0.000 2.298 69 R HA 0.248 4.591 4.340 0.004 0.000 0.310 69 R C -1.134 174.695 176.300 -0.784 0.000 1.068 69 R CA -0.053 55.689 56.100 -0.597 0.000 0.957 69 R CB 0.103 30.087 30.300 -0.527 0.000 1.003 69 R HN 0.532 nan 8.270 nan 0.000 0.454 70 Y N 4.690 124.827 120.300 -0.272 0.000 2.326 70 Y HA 0.205 4.757 4.550 0.002 0.000 0.337 70 Y C 0.298 176.064 175.900 -0.224 0.000 1.023 70 Y CA -0.205 57.787 58.100 -0.180 0.000 1.143 70 Y CB 0.902 39.324 38.460 -0.065 0.000 1.183 70 Y HN 0.640 nan 8.280 nan 0.000 0.485 71 Y N -0.163 120.239 120.300 0.170 0.000 2.314 71 Y HA 0.093 4.646 4.550 0.006 0.000 0.294 71 Y C 0.671 176.648 175.900 0.128 0.000 1.139 71 Y CA 0.427 58.600 58.100 0.122 0.000 1.162 71 Y CB 0.710 39.232 38.460 0.103 0.000 1.121 71 Y HN 0.455 nan 8.280 nan 0.000 0.529 72 D N -1.058 119.524 120.400 0.302 0.000 2.570 72 D HA 0.328 4.971 4.640 0.004 0.000 0.244 72 D C -1.438 174.959 176.300 0.162 0.000 1.178 72 D CA -0.889 53.241 54.000 0.217 0.000 0.881 72 D CB 1.584 42.528 40.800 0.240 0.000 1.453 72 D HN 0.156 nan 8.370 nan 0.000 0.447 73 R N 1.406 121.981 120.500 0.125 0.000 2.502 73 R HA 0.645 4.987 4.340 0.004 0.000 0.298 73 R C -1.074 175.286 176.300 0.099 0.000 1.018 73 R CA -0.697 55.458 56.100 0.091 0.000 0.899 73 R CB 0.696 31.021 30.300 0.042 0.000 1.181 73 R HN 0.258 nan 8.270 nan 0.000 0.444 74 I N 4.805 125.448 120.570 0.122 0.000 2.362 74 I HA 0.344 4.516 4.170 0.004 0.000 0.289 74 I C -0.464 175.748 176.117 0.158 0.000 0.994 74 I CA -1.269 60.116 61.300 0.142 0.000 1.158 74 I CB 1.622 39.707 38.000 0.142 0.000 1.315 74 I HN 0.527 nan 8.210 nan 0.000 0.451 75 I N 5.304 125.945 120.570 0.117 0.000 2.488 75 I HA 0.305 4.478 4.170 0.004 0.000 0.299 75 I C -0.095 176.110 176.117 0.148 0.000 0.984 75 I CA -0.000 61.372 61.300 0.121 0.000 1.250 75 I CB 0.984 39.020 38.000 0.060 0.000 1.389 75 I HN 0.435 nan 8.210 nan 0.000 0.488 76 D N 3.423 123.922 120.400 0.165 0.000 2.363 76 D HA 0.363 5.006 4.640 0.004 0.000 0.258 76 D C 1.009 177.368 176.300 0.098 0.000 1.259 76 D CA -0.331 53.747 54.000 0.130 0.000 0.921 76 D CB 0.753 41.653 40.800 0.166 0.000 1.201 76 D HN 0.514 nan 8.370 nan 0.000 0.524 77 R N 1.406 121.975 120.500 0.115 0.000 2.200 77 R HA -0.115 4.227 4.340 0.004 0.000 0.234 77 R C 1.761 178.081 176.300 0.032 0.000 1.127 77 R CA 2.175 58.340 56.100 0.108 0.000 0.989 77 R CB -1.482 28.879 30.300 0.101 0.000 0.869 77 R HN 0.484 nan 8.270 nan 0.000 0.459 78 T N 0.236 114.806 114.554 0.027 0.000 2.555 78 T HA -0.170 4.183 4.350 0.004 0.000 0.264 78 T C 2.195 176.879 174.700 -0.027 0.000 1.083 78 T CA 2.154 64.259 62.100 0.008 0.000 1.179 78 T CB -0.689 68.191 68.868 0.021 0.000 0.863 78 T HN 0.823 nan 8.240 nan 0.000 0.412 79 N N 1.023 119.698 118.700 -0.042 0.000 2.314 79 N HA 0.205 4.948 4.740 0.004 0.000 0.200 79 N C 0.957 176.343 175.510 -0.206 0.000 1.135 79 N CA 0.976 53.972 53.050 -0.091 0.000 0.835 79 N CB -0.775 37.675 38.487 -0.061 0.000 0.989 79 N HN 0.675 nan 8.380 nan 0.000 0.478 80 T N -2.958 111.456 114.554 -0.233 0.000 3.720 80 T HA -0.186 4.167 4.350 0.004 0.000 0.381 80 T C -0.071 174.111 174.700 -0.863 0.000 0.763 80 T CA 1.055 62.813 62.100 -0.570 0.000 1.957 80 T CB -2.807 65.673 68.868 -0.646 0.000 1.767 80 T HN 0.466 nan 8.240 nan 0.000 0.743 81 T N 2.120 116.428 114.554 -0.411 0.000 2.829 81 T HA 0.674 5.026 4.350 0.004 0.000 0.280 81 T C -0.346 174.171 174.700 -0.305 0.000 0.999 81 T CA -0.889 60.952 62.100 -0.432 0.000 0.983 81 T CB 1.666 70.224 68.868 -0.517 0.000 0.968 81 T HN 0.544 nan 8.240 nan 0.000 0.446 82 L N 4.010 125.067 121.223 -0.276 0.000 2.307 82 L HA 0.590 4.932 4.340 0.004 0.000 0.284 82 L C -1.719 174.866 176.870 -0.476 0.000 1.023 82 L CA -0.690 54.035 54.840 -0.192 0.000 0.810 82 L CB 0.460 42.523 42.059 0.006 0.000 1.231 82 L HN 0.613 nan 8.230 nan 0.000 0.423 83 Y N 5.685 125.867 120.300 -0.197 0.000 2.328 83 Y HA 0.531 5.083 4.550 0.004 0.000 0.333 83 Y C -0.400 175.432 175.900 -0.113 0.000 0.958 83 Y CA -0.692 57.221 58.100 -0.312 0.000 1.167 83 Y CB 1.243 39.310 38.460 -0.654 0.000 1.151 83 Y HN 0.400 nan 8.280 nan 0.000 0.470 84 I N 4.490 125.112 120.570 0.086 0.000 2.297 84 I HA 0.207 4.380 4.170 0.004 0.000 0.291 84 I C -0.388 175.871 176.117 0.238 0.000 1.033 84 I CA -0.396 60.975 61.300 0.118 0.000 1.253 84 I CB 0.685 38.705 38.000 0.035 0.000 1.396 84 I HN 0.268 nan 8.210 nan 0.000 0.476 85 V N 7.962 128.020 119.914 0.241 0.000 2.432 85 V HA 0.536 4.658 4.120 0.004 0.000 0.275 85 V C 0.324 176.617 176.094 0.331 0.000 1.043 85 V CA -0.412 62.038 62.300 0.250 0.000 0.925 85 V CB 0.857 32.745 31.823 0.109 0.000 0.985 85 V HN 0.798 nan 8.190 nan 0.000 0.466 86 M N 2.924 122.702 119.600 0.298 0.000 2.667 86 M HA 0.710 5.193 4.480 0.004 0.000 0.286 86 M C -0.356 176.098 176.300 0.256 0.000 1.270 86 M CA -0.928 54.506 55.300 0.224 0.000 0.826 86 M CB 2.152 34.797 32.600 0.074 0.000 1.743 86 M HN 0.665 nan 8.290 nan 0.000 0.460 87 E N 0.873 121.175 120.200 0.171 0.000 2.418 87 E HA 0.050 4.402 4.350 0.004 0.000 0.261 87 E C -1.625 175.047 176.600 0.121 0.000 1.070 87 E CA -0.381 56.176 56.400 0.262 0.000 0.931 87 E CB 0.486 30.269 29.700 0.139 0.000 0.954 87 E HN 0.614 nan 8.360 nan 0.000 0.439 88 Y N 2.471 122.781 120.300 0.015 0.000 2.350 88 Y HA 0.265 4.817 4.550 0.004 0.000 0.340 88 Y C -0.976 174.919 175.900 -0.008 0.000 1.006 88 Y CA -1.486 56.596 58.100 -0.030 0.000 1.166 88 Y CB 0.827 39.263 38.460 -0.040 0.000 1.168 88 Y HN 0.587 nan 8.280 nan 0.000 0.502 89 C N 7.833 126.802 119.300 -0.551 0.000 2.146 89 C HA 0.156 4.619 4.460 0.004 0.000 0.338 89 C C 1.403 175.992 174.990 -0.668 0.000 1.074 89 C CA -0.406 58.353 59.018 -0.431 0.000 1.527 89 C CB -1.418 26.227 27.740 -0.159 0.000 1.915 89 C HN 1.001 nan 8.230 nan 0.000 0.453 90 E N 1.438 121.188 120.200 -0.749 0.000 2.209 90 E HA -0.153 4.200 4.350 0.004 0.000 0.196 90 E C 1.835 178.342 176.600 -0.154 0.000 0.993 90 E CA 1.632 57.713 56.400 -0.532 0.000 0.819 90 E CB -0.044 29.615 29.700 -0.068 0.000 0.745 90 E HN 0.733 nan 8.360 nan 0.000 0.477 91 G N 0.364 109.112 108.800 -0.087 0.000 2.848 91 G HA2 0.289 4.252 3.960 0.004 0.000 0.208 91 G HA3 0.289 4.252 3.960 0.004 0.000 0.208 91 G C 0.840 175.763 174.900 0.037 0.000 1.152 91 G CA 0.111 45.212 45.100 0.002 0.000 0.789 91 G HN 0.657 nan 8.290 nan 0.000 0.531 92 G N 0.648 109.483 108.800 0.059 0.000 2.645 92 G HA2 -0.098 3.865 3.960 0.004 0.000 0.239 92 G HA3 -0.098 3.865 3.960 0.004 0.000 0.239 92 G C -0.313 174.680 174.900 0.156 0.000 1.331 92 G CA 0.037 45.223 45.100 0.143 0.000 0.890 92 G HN 0.800 nan 8.290 nan 0.000 0.572 93 D N -0.630 119.774 120.400 0.006 0.000 2.385 93 D HA 0.508 5.150 4.640 0.004 0.000 0.254 93 D C 1.816 178.028 176.300 -0.147 0.000 1.053 93 D CA -0.758 53.061 54.000 -0.302 0.000 0.992 93 D CB 0.880 41.342 40.800 -0.565 0.000 1.145 93 D HN 0.404 nan 8.370 nan 0.000 0.523 94 L N 0.194 121.318 121.223 -0.166 0.000 2.141 94 L HA -0.107 4.235 4.340 0.004 0.000 0.209 94 L C 2.531 179.383 176.870 -0.031 0.000 1.094 94 L CA 1.236 56.057 54.840 -0.032 0.000 0.763 94 L CB -0.517 41.535 42.059 -0.012 0.000 0.908 94 L HN 0.600 nan 8.230 nan 0.000 0.437 95 A N -0.138 122.636 122.820 -0.078 0.000 1.892 95 A HA -0.259 4.063 4.320 0.004 0.000 0.218 95 A C 2.500 180.068 177.584 -0.027 0.000 1.188 95 A CA 2.432 54.438 52.037 -0.051 0.000 0.631 95 A CB -0.707 18.253 19.000 -0.066 0.000 0.822 95 A HN 0.414 nan 8.150 nan 0.000 0.447 96 S N -0.616 115.068 115.700 -0.026 0.000 2.368 96 S HA -0.124 4.349 4.470 0.004 0.000 0.225 96 S C 1.893 176.483 174.600 -0.015 0.000 1.030 96 S CA 1.343 59.536 58.200 -0.011 0.000 0.999 96 S CB -0.554 62.647 63.200 0.001 0.000 0.844 96 S HN 0.351 nan 8.310 nan 0.000 0.459 97 V N 2.295 122.199 119.914 -0.017 0.000 2.287 97 V HA -0.201 3.921 4.120 0.004 0.000 0.248 97 V C 2.094 178.179 176.094 -0.014 0.000 1.053 97 V CA 1.669 63.950 62.300 -0.032 0.000 1.027 97 V CB -0.667 31.140 31.823 -0.026 0.000 0.646 97 V HN 0.459 nan 8.190 nan 0.000 0.447 98 I N -0.290 120.287 120.570 0.012 0.000 2.226 98 I HA -0.250 3.922 4.170 0.004 0.000 0.245 98 I C 2.544 178.660 176.117 -0.002 0.000 1.100 98 I CA 1.889 63.200 61.300 0.018 0.000 1.374 98 I CB -0.636 37.377 38.000 0.021 0.000 1.057 98 I HN 0.324 nan 8.210 nan 0.000 0.413 99 T N 0.418 114.966 114.554 -0.010 0.000 2.746 99 T HA -0.228 4.124 4.350 0.004 0.000 0.267 99 T C 1.956 176.644 174.700 -0.020 0.000 1.039 99 T CA 1.394 63.486 62.100 -0.013 0.000 1.142 99 T CB -0.167 68.695 68.868 -0.009 0.000 0.866 99 T HN 0.305 nan 8.240 nan 0.000 0.444 100 K N 0.504 120.889 120.400 -0.024 0.000 2.147 100 K HA -0.068 4.255 4.320 0.004 0.000 0.205 100 K C 2.411 178.985 176.600 -0.043 0.000 1.049 100 K CA 1.348 57.616 56.287 -0.033 0.000 0.936 100 K CB -0.427 32.050 32.500 -0.039 0.000 0.722 100 K HN 0.368 nan 8.250 nan 0.000 0.446 101 G N -0.043 108.733 108.800 -0.040 0.000 2.394 101 G HA2 -0.172 3.791 3.960 0.004 0.000 0.215 101 G HA3 -0.172 3.791 3.960 0.004 0.000 0.215 101 G C 1.370 176.223 174.900 -0.079 0.000 1.165 101 G CA 1.057 46.127 45.100 -0.051 0.000 0.784 101 G HN 0.304 nan 8.290 nan 0.000 0.535 102 T N 1.249 115.769 114.554 -0.056 0.000 2.652 102 T HA -0.049 4.303 4.350 0.004 0.000 0.267 102 T C 2.830 177.491 174.700 -0.065 0.000 1.039 102 T CA 2.609 64.672 62.100 -0.063 0.000 1.153 102 T CB -0.402 68.446 68.868 -0.033 0.000 0.863 102 T HN 0.534 nan 8.240 nan 0.000 0.428 103 K N 1.844 122.215 120.400 -0.048 0.000 2.009 103 K HA -0.109 4.213 4.320 0.004 0.000 0.210 103 K C 1.867 178.436 176.600 -0.052 0.000 1.049 103 K CA 1.779 58.041 56.287 -0.041 0.000 0.929 103 K CB -1.046 31.437 32.500 -0.029 0.000 0.714 103 K HN 0.654 nan 8.250 nan 0.000 0.440 104 E N -0.351 119.813 120.200 -0.059 0.000 2.494 104 E HA 0.076 4.428 4.350 0.004 0.000 0.193 104 E C -0.214 176.333 176.600 -0.088 0.000 1.074 104 E CA -0.173 56.190 56.400 -0.062 0.000 0.867 104 E CB 0.061 29.728 29.700 -0.055 0.000 0.924 104 E HN 0.425 nan 8.360 nan 0.000 0.502 105 R N 0.526 120.955 120.500 -0.118 0.000 3.758 105 R HA -0.205 4.137 4.340 0.004 0.000 0.299 105 R C -0.042 176.116 176.300 -0.238 0.000 1.182 105 R CA 0.589 56.583 56.100 -0.178 0.000 0.809 105 R CB -1.566 28.657 30.300 -0.128 0.000 1.249 105 R HN 0.115 nan 8.270 nan 0.000 0.497 106 Q N 0.357 120.037 119.800 -0.201 0.000 2.322 106 Q HA 0.346 4.689 4.340 0.004 0.000 0.265 106 Q C -1.101 174.807 176.000 -0.153 0.000 0.985 106 Q CA -0.544 55.162 55.803 -0.162 0.000 0.849 106 Q CB 0.861 29.552 28.738 -0.077 0.000 1.274 106 Q HN 0.176 nan 8.270 nan 0.000 0.449 107 Y N 2.649 122.948 120.300 -0.002 0.000 2.304 107 Y HA 0.240 4.793 4.550 0.004 0.000 0.327 107 Y C 0.244 176.180 175.900 0.059 0.000 1.209 107 Y CA -0.721 57.405 58.100 0.042 0.000 1.299 107 Y CB 0.792 39.265 38.460 0.023 0.000 1.249 107 Y HN 0.435 nan 8.280 nan 0.000 0.519 108 L N 2.899 124.318 121.223 0.327 0.000 2.439 108 L HA 0.074 4.416 4.340 0.004 0.000 0.269 108 L C -0.169 176.882 176.870 0.302 0.000 1.179 108 L CA -0.537 54.446 54.840 0.239 0.000 0.828 108 L CB 0.145 42.374 42.059 0.285 0.000 1.106 108 L HN 0.570 nan 8.230 nan 0.000 0.467 109 D N 1.237 121.770 120.400 0.222 0.000 2.455 109 D HA -0.062 4.580 4.640 0.004 0.000 0.241 109 D C 0.952 177.438 176.300 0.310 0.000 1.138 109 D CA 0.196 54.326 54.000 0.217 0.000 0.877 109 D CB 0.927 41.827 40.800 0.167 0.000 1.187 109 D HN 0.564 nan 8.370 nan 0.000 0.451 110 E N 1.607 121.974 120.200 0.279 0.000 2.160 110 E HA -0.239 4.114 4.350 0.004 0.000 0.195 110 E C 1.080 177.776 176.600 0.161 0.000 0.991 110 E CA 1.070 57.632 56.400 0.269 0.000 0.810 110 E CB 0.284 30.123 29.700 0.232 0.000 0.742 110 E HN 0.334 nan 8.360 nan 0.000 0.466 111 E N -0.080 120.241 120.200 0.202 0.000 2.110 111 E HA -0.185 4.168 4.350 0.004 0.000 0.193 111 E C 1.769 178.502 176.600 0.222 0.000 0.988 111 E CA 0.832 57.378 56.400 0.244 0.000 0.804 111 E CB -0.339 29.526 29.700 0.276 0.000 0.745 111 E HN 0.375 nan 8.360 nan 0.000 0.458 112 F N 1.277 121.278 119.950 0.086 0.000 2.146 112 F HA -0.172 4.358 4.527 0.005 0.000 0.298 112 F C 2.178 177.973 175.800 -0.008 0.000 1.096 112 F CA 0.880 58.910 58.000 0.051 0.000 1.275 112 F CB -0.345 38.685 39.000 0.051 0.000 1.008 112 F HN -0.219 nan 8.300 nan 0.000 0.480 113 V N 1.113 120.948 119.914 -0.132 0.000 2.332 113 V HA -0.323 3.799 4.120 0.004 0.000 0.248 113 V C 2.556 178.443 176.094 -0.344 0.000 1.055 113 V CA 2.051 64.170 62.300 -0.302 0.000 1.038 113 V CB -0.888 30.811 31.823 -0.207 0.000 0.651 113 V HN 0.398 nan 8.190 nan 0.000 0.450 114 L N -0.788 120.254 121.223 -0.303 0.000 2.083 114 L HA -0.171 4.172 4.340 0.004 0.000 0.209 114 L C 2.794 179.395 176.870 -0.449 0.000 1.083 114 L CA 1.542 56.098 54.840 -0.475 0.000 0.752 114 L CB -0.600 40.964 42.059 -0.826 0.000 0.899 114 L HN 0.242 nan 8.230 nan 0.000 0.433 115 R N -0.428 119.897 120.500 -0.292 0.000 2.070 115 R HA -0.140 4.203 4.340 0.004 0.000 0.233 115 R C 2.289 178.420 176.300 -0.282 0.000 1.137 115 R CA 1.472 57.456 56.100 -0.193 0.000 0.945 115 R CB -0.516 29.740 30.300 -0.073 0.000 0.845 115 R HN 0.152 nan 8.270 nan 0.000 0.430 116 V N 1.580 121.235 119.914 -0.432 0.000 2.287 116 V HA -0.333 3.790 4.120 0.004 0.000 0.248 116 V C 2.414 178.343 176.094 -0.276 0.000 1.053 116 V CA 2.111 64.183 62.300 -0.380 0.000 1.027 116 V CB -0.468 31.050 31.823 -0.507 0.000 0.646 116 V HN 0.408 nan 8.190 nan 0.000 0.447 117 M N -0.004 119.421 119.600 -0.292 0.000 2.082 117 M HA -0.236 4.247 4.480 0.004 0.000 0.258 117 M C 2.243 178.412 176.300 -0.218 0.000 1.071 117 M CA 2.745 57.901 55.300 -0.240 0.000 1.103 117 M CB -0.517 31.931 32.600 -0.253 0.000 1.307 117 M HN 0.398 nan 8.290 nan 0.000 0.409 118 T N 0.669 115.066 114.554 -0.261 0.000 2.684 118 T HA -0.215 4.138 4.350 0.004 0.000 0.267 118 T C 1.743 176.306 174.700 -0.229 0.000 1.036 118 T CA 2.000 63.930 62.100 -0.283 0.000 1.148 118 T CB -0.369 68.251 68.868 -0.413 0.000 0.863 118 T HN 0.587 nan 8.240 nan 0.000 0.436 119 Q N 0.096 119.780 119.800 -0.193 0.000 2.245 119 Q HA 0.177 4.520 4.340 0.004 0.000 0.201 119 Q C 2.355 178.304 176.000 -0.085 0.000 0.955 119 Q CA 0.654 56.391 55.803 -0.110 0.000 0.870 119 Q CB -0.167 28.523 28.738 -0.080 0.000 0.945 119 Q HN 0.450 nan 8.270 nan 0.000 0.461 120 L N 0.005 121.160 121.223 -0.114 0.000 2.240 120 L HA -0.090 4.253 4.340 0.004 0.000 0.211 120 L C 2.076 178.879 176.870 -0.111 0.000 1.106 120 L CA 0.926 55.705 54.840 -0.102 0.000 0.793 120 L CB -0.253 41.745 42.059 -0.103 0.000 0.927 120 L HN 0.239 nan 8.230 nan 0.000 0.446 121 T N 0.186 114.671 114.554 -0.114 0.000 2.821 121 T HA -0.107 4.245 4.350 0.004 0.000 0.267 121 T C 1.953 176.591 174.700 -0.104 0.000 1.046 121 T CA 0.985 63.023 62.100 -0.104 0.000 1.139 121 T CB -0.099 68.714 68.868 -0.091 0.000 0.871 121 T HN 0.185 nan 8.240 nan 0.000 0.454 122 L N 0.666 121.845 121.223 -0.074 0.000 2.141 122 L HA 0.011 4.353 4.340 0.004 0.000 0.209 122 L C 2.953 179.723 176.870 -0.167 0.000 1.094 122 L CA 0.822 55.645 54.840 -0.028 0.000 0.763 122 L CB -0.568 41.553 42.059 0.103 0.000 0.908 122 L HN 0.235 nan 8.230 nan 0.000 0.437 123 A N 0.357 123.064 122.820 -0.187 0.000 1.877 123 A HA -0.151 4.171 4.320 0.004 0.000 0.216 123 A C 2.225 179.621 177.584 -0.314 0.000 1.186 123 A CA 1.336 53.195 52.037 -0.296 0.000 0.620 123 A CB -0.646 18.260 19.000 -0.158 0.000 0.822 123 A HN 0.325 nan 8.150 nan 0.000 0.443 124 L N -0.509 120.545 121.223 -0.283 0.000 1.994 124 L HA -0.224 4.118 4.340 0.004 0.000 0.208 124 L C 2.638 179.145 176.870 -0.606 0.000 1.071 124 L CA 2.027 56.595 54.840 -0.454 0.000 0.745 124 L CB -0.625 41.186 42.059 -0.413 0.000 0.892 124 L HN 0.485 nan 8.230 nan 0.000 0.431 125 K N 0.394 120.578 120.400 -0.360 0.000 2.127 125 K HA -0.298 4.024 4.320 0.004 0.000 0.208 125 K C 2.063 178.568 176.600 -0.158 0.000 1.047 125 K CA 2.132 58.302 56.287 -0.194 0.000 0.927 125 K CB 0.014 32.470 32.500 -0.072 0.000 0.716 125 K HN 0.137 nan 8.250 nan 0.000 0.450 126 E N 0.391 120.447 120.200 -0.240 0.000 2.072 126 E HA -0.108 4.244 4.350 0.004 0.000 0.190 126 E C 1.826 178.342 176.600 -0.140 0.000 0.982 126 E CA 1.548 57.820 56.400 -0.214 0.000 0.803 126 E CB -0.405 28.995 29.700 -0.501 0.000 0.755 126 E HN 0.412 nan 8.360 nan 0.000 0.453 127 C N 0.170 119.360 119.300 -0.183 0.000 2.425 127 C HA -0.076 4.387 4.460 0.004 0.000 0.277 127 C C 2.407 177.428 174.990 0.051 0.000 1.280 127 C CA 1.142 60.114 59.018 -0.076 0.000 1.744 127 C CB -1.437 26.249 27.740 -0.089 0.000 1.989 127 C HN 0.565 nan 8.230 nan 0.000 0.491 128 H N -0.304 118.751 119.070 -0.026 0.000 2.389 128 H HA -0.112 4.445 4.556 0.001 0.000 0.299 128 H C 2.554 177.878 175.328 -0.006 0.000 1.081 128 H CA 0.934 56.976 56.048 -0.010 0.000 1.345 128 H CB -0.090 29.668 29.762 -0.006 0.000 1.393 128 H HN 0.380 nan 8.280 nan 0.000 0.520 129 R N 1.399 121.965 120.500 0.111 0.000 2.152 129 R HA -0.040 4.302 4.340 0.004 0.000 0.232 129 R C 0.704 177.033 176.300 0.048 0.000 1.117 129 R CA 0.564 56.703 56.100 0.065 0.000 0.981 129 R CB 0.191 30.516 30.300 0.043 0.000 0.870 129 R HN 0.190 nan 8.270 nan 0.000 0.451 130 R N 1.063 121.589 120.500 0.044 0.000 4.779 130 R HA 0.156 4.498 4.340 0.004 0.000 0.217 130 R C -0.637 175.684 176.300 0.036 0.000 1.934 130 R CA 0.100 56.220 56.100 0.033 0.000 1.623 130 R CB 0.473 30.787 30.300 0.025 0.000 1.364 130 R HN 0.072 nan 8.270 nan 0.000 0.799 143 K N 3.019 123.399 120.400 -0.034 0.000 2.575 143 K HA 0.698 5.020 4.320 0.004 0.000 0.279 143 K C -2.817 173.713 176.600 -0.116 0.000 0.969 143 K CA -1.701 54.475 56.287 -0.184 0.000 0.868 143 K CB 1.270 33.571 32.500 -0.332 0.000 1.457 143 K HN -0.026 nan 8.250 nan 0.000 0.426 144 P HA -0.256 nan 4.420 nan 0.000 0.217 144 P C 0.973 178.159 177.300 -0.189 0.000 1.151 144 P CA 2.093 65.134 63.100 -0.098 0.000 0.849 144 P CB -0.001 31.664 31.700 -0.058 0.000 0.787 145 A N -1.245 121.469 122.820 -0.177 0.000 2.168 145 A HA -0.084 4.238 4.320 0.004 0.000 0.215 145 A C 1.470 178.881 177.584 -0.288 0.000 1.152 145 A CA 1.131 53.048 52.037 -0.200 0.000 0.716 145 A CB -1.181 17.765 19.000 -0.091 0.000 0.794 145 A HN 0.300 nan 8.150 nan 0.000 0.465 146 N N -0.861 117.697 118.700 -0.236 0.000 2.282 146 N HA 0.285 5.028 4.740 0.004 0.000 0.240 146 N C -1.203 174.210 175.510 -0.162 0.000 1.182 146 N CA -0.174 52.809 53.050 -0.111 0.000 0.874 146 N CB 1.384 39.891 38.487 0.033 0.000 1.126 146 N HN 0.120 nan 8.380 nan 0.000 0.516 147 V N 1.559 121.214 119.914 -0.431 0.000 2.483 147 V HA 0.469 4.592 4.120 0.004 0.000 0.297 147 V C -0.873 174.954 176.094 -0.445 0.000 1.027 147 V CA -0.631 61.520 62.300 -0.248 0.000 0.855 147 V CB 0.958 32.707 31.823 -0.124 0.000 0.995 147 V HN 0.028 nan 8.190 nan 0.000 0.424 148 F N 4.238 124.192 119.950 0.007 0.000 2.575 148 F HA 0.744 5.273 4.527 0.003 0.000 0.330 148 F C -0.110 175.695 175.800 0.008 0.000 1.056 148 F CA -0.943 57.058 58.000 0.002 0.000 0.964 148 F CB 1.783 40.769 39.000 -0.023 0.000 1.258 148 F HN 0.160 nan 8.300 nan 0.000 0.484 149 L N 1.852 123.195 121.223 0.200 0.000 2.362 149 L HA 0.423 4.765 4.340 0.004 0.000 0.275 149 L C -0.777 176.132 176.870 0.066 0.000 0.998 149 L CA -0.966 53.952 54.840 0.129 0.000 0.820 149 L CB 1.646 43.784 42.059 0.132 0.000 1.270 149 L HN 0.631 nan 8.230 nan 0.000 0.415 150 D N 1.754 122.183 120.400 0.049 0.000 2.496 150 D HA 0.176 4.819 4.640 0.004 0.000 0.283 150 D C 1.194 177.509 176.300 0.025 0.000 1.214 150 D CA -0.218 53.785 54.000 0.004 0.000 1.089 150 D CB 0.569 41.380 40.800 0.020 0.000 1.141 150 D HN 0.468 nan 8.370 nan 0.000 0.580 151 G N -1.585 107.235 108.800 0.034 0.000 2.650 151 G HA2 -0.087 3.876 3.960 0.004 0.000 0.214 151 G HA3 -0.087 3.876 3.960 0.004 0.000 0.214 151 G C 0.658 175.597 174.900 0.066 0.000 1.136 151 G CA 0.050 45.181 45.100 0.052 0.000 0.789 151 G HN 0.419 nan 8.290 nan 0.000 0.536 152 K N -0.031 120.416 120.400 0.078 0.000 2.726 152 K HA 0.319 4.642 4.320 0.004 0.000 0.209 152 K C 0.428 177.095 176.600 0.113 0.000 1.082 152 K CA -0.274 56.068 56.287 0.092 0.000 1.081 152 K CB 0.566 33.126 32.500 0.101 0.000 0.830 152 K HN 0.147 nan 8.250 nan 0.000 0.470 153 Q N -0.155 119.714 119.800 0.114 0.000 2.489 153 Q HA -0.185 4.158 4.340 0.004 0.000 0.259 153 Q C -0.735 175.351 176.000 0.143 0.000 0.934 153 Q CA 0.377 56.270 55.803 0.150 0.000 1.131 153 Q CB -1.198 27.641 28.738 0.168 0.000 1.472 153 Q HN 0.398 nan 8.270 nan 0.000 0.560 154 N N 0.144 118.910 118.700 0.110 0.000 2.498 154 N HA 0.406 5.149 4.740 0.004 0.000 0.287 154 N C -0.399 175.156 175.510 0.075 0.000 1.097 154 N CA -0.204 52.895 53.050 0.082 0.000 0.973 154 N CB 1.426 39.950 38.487 0.062 0.000 1.153 154 N HN -0.067 nan 8.380 nan 0.000 0.472 155 V N 1.979 121.919 119.914 0.044 0.000 2.435 155 V HA 0.423 4.546 4.120 0.004 0.000 0.290 155 V C 0.012 176.127 176.094 0.034 0.000 1.030 155 V CA -0.604 61.717 62.300 0.034 0.000 0.881 155 V CB 1.205 33.009 31.823 -0.032 0.000 0.983 155 V HN 0.500 nan 8.190 nan 0.000 0.445 156 K N 3.844 124.288 120.400 0.073 0.000 2.427 156 K HA 0.623 4.946 4.320 0.004 0.000 0.252 156 K C -1.330 175.350 176.600 0.132 0.000 0.931 156 K CA -0.844 55.489 56.287 0.076 0.000 0.793 156 K CB 2.588 35.120 32.500 0.055 0.000 1.211 156 K HN 0.452 nan 8.250 nan 0.000 0.426 157 L N 1.397 122.669 121.223 0.082 0.000 2.334 157 L HA 0.662 5.005 4.340 0.004 0.000 0.277 157 L C -0.210 176.752 176.870 0.153 0.000 1.075 157 L CA 0.473 55.376 54.840 0.105 0.000 0.804 157 L CB 1.391 43.468 42.059 0.030 0.000 1.174 157 L HN 0.747 nan 8.230 nan 0.000 0.438 158 G N 2.629 111.576 108.800 0.245 0.000 2.719 158 G HA2 0.489 4.451 3.960 0.004 0.000 0.298 158 G HA3 0.489 4.451 3.960 0.004 0.000 0.298 158 G C -1.478 173.575 174.900 0.255 0.000 1.411 158 G CA -0.352 44.910 45.100 0.269 0.000 0.991 158 G HN 0.823 nan 8.290 nan 0.000 0.509 179 T N 3.786 118.247 114.554 -0.155 0.000 2.779 179 T HA 0.415 4.768 4.350 0.004 0.000 0.296 179 T C -2.193 172.237 174.700 -0.450 0.000 0.938 179 T CA -0.862 61.005 62.100 -0.389 0.000 1.119 179 T CB 1.633 70.069 68.868 -0.720 0.000 0.891 179 T HN 0.232 nan 8.240 nan 0.000 0.526 180 P HA 0.238 nan 4.420 nan 0.000 0.225 180 P C 0.036 177.334 177.300 -0.005 0.000 1.813 180 P CA -0.380 62.660 63.100 -0.100 0.000 1.013 180 P CB -0.395 31.274 31.700 -0.052 0.000 1.961 181 Y N -0.677 119.730 120.300 0.178 0.000 2.241 181 Y HA -0.218 4.334 4.550 0.003 0.000 0.286 181 Y C 1.281 177.471 175.900 0.482 0.000 1.166 181 Y CA 1.333 59.621 58.100 0.313 0.000 1.203 181 Y CB -0.682 37.990 38.460 0.354 0.000 0.977 181 Y HN 0.215 nan 8.280 nan 0.000 0.529 182 Y N -0.773 119.695 120.300 0.279 0.000 2.470 182 Y HA 0.171 4.723 4.550 0.003 0.000 0.284 182 Y C 0.703 176.798 175.900 0.326 0.000 1.188 182 Y CA -1.173 57.097 58.100 0.283 0.000 1.269 182 Y CB -0.745 37.825 38.460 0.183 0.000 1.094 182 Y HN 0.060 nan 8.280 nan 0.000 0.518 183 M N 1.406 121.211 119.600 0.341 0.000 2.188 183 M HA 0.170 4.652 4.480 0.004 0.000 0.354 183 M C 0.574 176.824 176.300 -0.082 0.000 1.342 183 M CA -0.061 55.311 55.300 0.120 0.000 1.117 183 M CB 0.364 32.974 32.600 0.016 0.000 1.670 183 M HN 0.237 nan 8.290 nan 0.000 0.466 184 S N 5.117 120.597 115.700 -0.367 0.000 2.603 184 S HA 0.364 4.836 4.470 0.004 0.000 0.268 184 S C -2.132 171.974 174.600 -0.824 0.000 1.317 184 S CA -1.138 56.368 58.200 -1.156 0.000 1.012 184 S CB 0.477 63.190 63.200 -0.812 0.000 0.926 184 S HN 0.610 nan 8.310 nan 0.000 0.539 185 P HA -0.181 nan 4.420 nan 0.000 0.216 185 P C 1.537 178.611 177.300 -0.376 0.000 1.153 185 P CA 1.453 64.193 63.100 -0.600 0.000 0.858 185 P CB -0.053 31.295 31.700 -0.587 0.000 0.789 186 E N -0.757 119.230 120.200 -0.355 0.000 2.285 186 E HA -0.128 4.225 4.350 0.004 0.000 0.194 186 E C 1.899 178.391 176.600 -0.180 0.000 0.997 186 E CA 1.119 57.388 56.400 -0.219 0.000 0.845 186 E CB -1.244 28.350 29.700 -0.176 0.000 0.782 186 E HN 0.253 nan 8.360 nan 0.000 0.491 187 Q N 1.530 121.202 119.800 -0.213 0.000 2.482 187 Q HA 0.170 4.513 4.340 0.004 0.000 0.209 187 Q C 1.926 177.851 176.000 -0.126 0.000 0.961 187 Q CA 1.252 56.968 55.803 -0.145 0.000 0.945 187 Q CB -0.875 27.784 28.738 -0.132 0.000 1.012 187 Q HN 0.636 nan 8.270 nan 0.000 0.515 188 M N -2.840 116.671 119.600 -0.149 0.000 2.333 188 M HA 0.336 4.818 4.480 0.004 0.000 0.257 188 M C 0.443 176.684 176.300 -0.098 0.000 1.078 188 M CA 0.697 55.926 55.300 -0.118 0.000 1.005 188 M CB 0.135 32.655 32.600 -0.133 0.000 1.444 188 M HN 0.391 nan 8.290 nan 0.000 0.496 189 N N 0.290 118.929 118.700 -0.102 0.000 3.420 189 N HA 0.132 4.874 4.740 0.004 0.000 0.211 189 N C 0.041 175.509 175.510 -0.069 0.000 1.201 189 N CA -0.626 52.376 53.050 -0.080 0.000 1.134 189 N CB 0.412 38.850 38.487 -0.083 0.000 1.366 189 N HN -0.091 nan 8.380 nan 0.000 0.606 195 E N 1.244 121.359 120.200 -0.142 0.000 2.150 195 E HA -0.070 4.282 4.350 0.004 0.000 0.193 195 E C 0.624 177.193 176.600 -0.052 0.000 0.985 195 E CA 0.665 56.912 56.400 -0.254 0.000 0.814 195 E CB 0.225 29.613 29.700 -0.521 0.000 0.752 195 E HN 0.425 nan 8.360 nan 0.000 0.466 196 K N 0.585 120.978 120.400 -0.012 0.000 2.362 196 K HA 0.007 4.329 4.320 0.004 0.000 0.200 196 K C 2.037 178.688 176.600 0.086 0.000 1.046 196 K CA 0.466 56.783 56.287 0.051 0.000 0.952 196 K CB -0.072 32.452 32.500 0.040 0.000 0.753 196 K HN -0.029 nan 8.250 nan 0.000 0.466 197 S N 1.572 117.303 115.700 0.052 0.000 2.402 197 S HA -0.103 4.369 4.470 0.004 0.000 0.229 197 S C 1.241 175.934 174.600 0.156 0.000 1.021 197 S CA 1.103 59.345 58.200 0.071 0.000 0.974 197 S CB -0.058 63.146 63.200 0.006 0.000 0.800 197 S HN 0.295 nan 8.310 nan 0.000 0.484 198 D N 1.536 122.025 120.400 0.148 0.000 2.144 198 D HA -0.021 4.621 4.640 0.004 0.000 0.200 198 D C 1.846 178.241 176.300 0.158 0.000 0.978 198 D CA 0.662 54.767 54.000 0.176 0.000 0.833 198 D CB -0.208 40.740 40.800 0.247 0.000 0.961 198 D HN 0.282 nan 8.370 nan 0.000 0.470 199 I N 0.532 121.195 120.570 0.155 0.000 2.286 199 I HA -0.222 3.950 4.170 0.004 0.000 0.248 199 I C 2.398 178.578 176.117 0.105 0.000 1.115 199 I CA 0.745 62.110 61.300 0.108 0.000 1.392 199 I CB -1.091 36.971 38.000 0.104 0.000 1.065 199 I HN 0.276 nan 8.210 nan 0.000 0.418 200 W N 2.265 123.556 121.300 -0.015 0.000 2.355 200 W HA -0.219 4.442 4.660 0.003 0.000 0.309 200 W C 2.556 179.037 176.519 -0.063 0.000 1.206 200 W CA 1.860 59.182 57.345 -0.037 0.000 1.284 200 W CB -0.428 29.018 29.460 -0.023 0.000 1.145 200 W HN 0.085 nan 8.180 nan 0.000 0.502 201 S N 1.340 117.198 115.700 0.264 0.000 2.370 201 S HA -0.245 4.227 4.470 0.004 0.000 0.226 201 S C 1.738 176.323 174.600 -0.025 0.000 1.033 201 S CA 1.680 59.983 58.200 0.172 0.000 1.011 201 S CB -0.872 62.491 63.200 0.272 0.000 0.852 201 S HN 0.298 nan 8.310 nan 0.000 0.457 202 L N 2.156 123.367 121.223 -0.020 0.000 2.046 202 L HA 0.032 4.374 4.340 0.004 0.000 0.208 202 L C 2.273 179.020 176.870 -0.206 0.000 1.077 202 L CA 2.103 56.894 54.840 -0.081 0.000 0.747 202 L CB -1.397 40.628 42.059 -0.058 0.000 0.896 202 L HN 0.289 nan 8.230 nan 0.000 0.432 203 G N -0.983 107.660 108.800 -0.262 0.000 2.505 203 G HA2 -0.325 3.638 3.960 0.004 0.000 0.220 203 G HA3 -0.325 3.638 3.960 0.004 0.000 0.220 203 G C 1.554 176.138 174.900 -0.527 0.000 1.145 203 G CA 1.228 46.093 45.100 -0.390 0.000 0.761 203 G HN 0.565 nan 8.290 nan 0.000 0.571 204 C N -0.259 118.628 119.300 -0.689 0.000 2.457 204 C HA 0.163 4.625 4.460 0.004 0.000 0.278 204 C C 2.717 177.241 174.990 -0.778 0.000 1.309 204 C CA 0.557 59.044 59.018 -0.885 0.000 1.735 204 C CB -1.039 25.984 27.740 -1.196 0.000 1.992 204 C HN 0.513 nan 8.230 nan 0.000 0.493 205 L N 0.410 121.293 121.223 -0.567 0.000 2.027 205 L HA -0.108 4.234 4.340 0.004 0.000 0.206 205 L C 2.439 179.221 176.870 -0.146 0.000 1.074 205 L CA 1.638 56.393 54.840 -0.141 0.000 0.745 205 L CB -0.370 41.737 42.059 0.080 0.000 0.898 205 L HN 0.322 nan 8.230 nan 0.000 0.433 206 L N -1.197 119.901 121.223 -0.207 0.000 2.079 206 L HA -0.279 4.063 4.340 0.004 0.000 0.210 206 L C 2.587 179.300 176.870 -0.261 0.000 1.081 206 L CA 1.498 56.198 54.840 -0.233 0.000 0.752 206 L CB -0.837 41.070 42.059 -0.254 0.000 0.896 206 L HN 0.354 nan 8.230 nan 0.000 0.433 207 Y N 1.051 121.109 120.300 -0.404 0.000 2.145 207 Y HA -0.307 4.245 4.550 0.004 0.000 0.286 207 Y C 2.646 178.348 175.900 -0.328 0.000 1.145 207 Y CA 2.050 59.893 58.100 -0.428 0.000 1.148 207 Y CB -0.125 37.997 38.460 -0.563 0.000 0.981 207 Y HN 0.196 nan 8.280 nan 0.000 0.507 208 E N -0.249 119.941 120.200 -0.018 0.000 2.268 208 E HA -0.162 4.190 4.350 0.004 0.000 0.195 208 E C 2.096 178.670 176.600 -0.042 0.000 0.995 208 E CA 0.810 57.214 56.400 0.006 0.000 0.836 208 E CB -0.225 29.504 29.700 0.048 0.000 0.763 208 E HN 0.568 nan 8.360 nan 0.000 0.491 209 L N -0.142 121.028 121.223 -0.089 0.000 2.093 209 L HA -0.194 4.148 4.340 0.004 0.000 0.208 209 L C 2.421 179.228 176.870 -0.103 0.000 1.085 209 L CA 0.739 55.548 54.840 -0.051 0.000 0.755 209 L CB -0.174 41.840 42.059 -0.075 0.000 0.904 209 L HN 0.399 nan 8.230 nan 0.000 0.435 210 C N -0.724 118.369 119.300 -0.345 0.000 2.543 210 C HA 0.038 4.500 4.460 0.004 0.000 0.281 210 C C 2.846 177.659 174.990 -0.295 0.000 1.276 210 C CA 0.664 59.324 59.018 -0.597 0.000 1.700 210 C CB -0.775 26.313 27.740 -1.087 0.000 2.093 210 C HN 0.572 nan 8.230 nan 0.000 0.488 211 A N -0.453 122.144 122.820 -0.371 0.000 2.218 211 A HA 0.361 4.683 4.320 0.004 0.000 0.209 211 A C 1.290 178.932 177.584 0.096 0.000 1.168 211 A CA 0.312 52.240 52.037 -0.182 0.000 0.804 211 A CB -0.493 18.285 19.000 -0.371 0.000 0.834 211 A HN 0.678 nan 8.150 nan 0.000 0.482 212 L N -2.102 119.167 121.223 0.078 0.000 4.429 212 L HA -0.242 4.101 4.340 0.004 0.000 0.422 212 L C 0.126 177.020 176.870 0.040 0.000 1.149 212 L CA 0.955 55.845 54.840 0.083 0.000 0.972 212 L CB -2.121 40.006 42.059 0.113 0.000 2.059 212 L HN 0.833 nan 8.230 nan 0.000 0.870 213 M N -3.357 116.268 119.600 0.042 0.000 2.578 213 M HA 0.752 5.234 4.480 0.004 0.000 0.276 213 M C -2.964 173.357 176.300 0.035 0.000 1.245 213 M CA -1.955 53.351 55.300 0.009 0.000 0.871 213 M CB 2.299 34.911 32.600 0.019 0.000 1.722 213 M HN -0.348 nan 8.290 nan 0.000 0.473 214 P HA 0.262 nan 4.420 nan 0.000 0.272 214 P C -2.146 174.950 177.300 -0.339 0.000 1.223 214 P CA -0.884 62.123 63.100 -0.154 0.000 0.784 214 P CB -0.080 31.517 31.700 -0.172 0.000 0.923 215 P HA -0.111 nan 4.420 nan 0.000 0.215 215 P C -0.261 176.414 177.300 -1.042 0.000 1.153 215 P CA 1.654 63.786 63.100 -1.614 0.000 0.853 215 P CB -0.026 30.351 31.700 -2.205 0.000 0.788 216 F N 0.272 120.117 119.950 -0.175 0.000 2.449 216 F HA 0.393 4.922 4.527 0.004 0.000 0.342 216 F C 0.843 176.706 175.800 0.106 0.000 1.127 216 F CA -0.824 57.179 58.000 0.005 0.000 0.975 216 F CB 1.182 40.224 39.000 0.070 0.000 1.146 216 F HN -0.270 nan 8.300 nan 0.000 0.444 217 T N 0.194 114.873 114.554 0.209 0.000 2.912 217 T HA 0.973 5.325 4.350 0.004 0.000 0.288 217 T C -0.603 174.143 174.700 0.077 0.000 1.030 217 T CA -0.821 61.385 62.100 0.177 0.000 1.020 217 T CB 2.097 70.981 68.868 0.027 0.000 1.056 217 T HN 1.087 nan 8.240 nan 0.000 0.480 218 A N 0.758 123.571 122.820 -0.011 0.000 2.583 218 A HA 0.640 4.962 4.320 0.004 0.000 0.292 218 A C -0.432 177.036 177.584 -0.193 0.000 1.045 218 A CA -0.947 51.031 52.037 -0.098 0.000 0.672 218 A CB 0.169 19.178 19.000 0.014 0.000 1.283 218 A HN 0.731 nan 8.150 nan 0.000 0.419 219 F N 1.064 121.056 119.950 0.070 0.000 2.619 219 F HA 0.193 4.722 4.527 0.004 0.000 0.293 219 F C 1.579 177.391 175.800 0.020 0.000 1.119 219 F CA 1.337 59.368 58.000 0.052 0.000 1.445 219 F CB 0.593 39.621 39.000 0.047 0.000 1.119 219 F HN 0.633 nan 8.300 nan 0.000 0.573 220 S N -1.101 114.692 115.700 0.155 0.000 2.568 220 S HA 0.233 4.706 4.470 0.004 0.000 0.293 220 S C 0.373 174.982 174.600 0.014 0.000 1.089 220 S CA -0.737 57.508 58.200 0.076 0.000 0.945 220 S CB 2.003 65.249 63.200 0.075 0.000 1.077 220 S HN 0.196 nan 8.310 nan 0.000 0.485 221 Q N 1.011 120.802 119.800 -0.014 0.000 2.291 221 Q HA -0.023 4.319 4.340 0.004 0.000 0.205 221 Q C 2.240 178.221 176.000 -0.033 0.000 0.970 221 Q CA 1.699 57.476 55.803 -0.044 0.000 0.876 221 Q CB -0.446 28.262 28.738 -0.049 0.000 0.935 221 Q HN 0.895 nan 8.270 nan 0.000 0.455 222 K N 0.751 121.144 120.400 -0.012 0.000 2.116 222 K HA -0.130 4.192 4.320 0.004 0.000 0.203 222 K C 1.517 178.115 176.600 -0.002 0.000 1.052 222 K CA 1.268 57.549 56.287 -0.011 0.000 0.952 222 K CB -0.544 31.955 32.500 -0.002 0.000 0.729 222 K HN 0.503 nan 8.250 nan 0.000 0.446 223 E N -0.061 120.149 120.200 0.017 0.000 2.047 223 E HA -0.159 4.194 4.350 0.004 0.000 0.191 223 E C 2.096 178.709 176.600 0.020 0.000 0.987 223 E CA 1.263 57.683 56.400 0.032 0.000 0.799 223 E CB -0.101 29.638 29.700 0.065 0.000 0.752 223 E HN 0.305 nan 8.360 nan 0.000 0.449 224 L N 1.203 122.429 121.223 0.006 0.000 2.013 224 L HA -0.181 4.161 4.340 0.004 0.000 0.212 224 L C 2.369 179.210 176.870 -0.048 0.000 1.073 224 L CA 2.372 57.211 54.840 -0.002 0.000 0.753 224 L CB -0.851 41.184 42.059 -0.040 0.000 0.890 224 L HN 0.225 nan 8.230 nan 0.000 0.432 225 A N -0.643 122.141 122.820 -0.061 0.000 1.908 225 A HA -0.150 4.172 4.320 0.004 0.000 0.218 225 A C 2.363 179.895 177.584 -0.087 0.000 1.181 225 A CA 1.822 53.805 52.037 -0.090 0.000 0.627 225 A CB -1.670 17.286 19.000 -0.073 0.000 0.818 225 A HN 0.559 nan 8.150 nan 0.000 0.445 226 G N -0.294 108.479 108.800 -0.045 0.000 2.491 226 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 226 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 226 G C 1.684 176.570 174.900 -0.024 0.000 1.180 226 G CA 1.195 46.280 45.100 -0.026 0.000 0.774 226 G HN 0.588 nan 8.290 nan 0.000 0.562 227 K N -0.078 120.322 120.400 -0.001 0.000 2.057 227 K HA 0.049 4.371 4.320 0.004 0.000 0.207 227 K C 2.485 179.028 176.600 -0.094 0.000 1.049 227 K CA 0.909 57.229 56.287 0.055 0.000 0.931 227 K CB -0.246 32.362 32.500 0.181 0.000 0.714 227 K HN 0.342 nan 8.250 nan 0.000 0.440 228 I N 0.825 121.187 120.570 -0.347 0.000 2.226 228 I HA -0.277 3.896 4.170 0.004 0.000 0.245 228 I C 2.314 178.237 176.117 -0.324 0.000 1.100 228 I CA 1.303 62.195 61.300 -0.679 0.000 1.374 228 I CB -0.226 37.453 38.000 -0.535 0.000 1.057 228 I HN 0.148 nan 8.210 nan 0.000 0.413 229 R N 0.169 120.555 120.500 -0.189 0.000 2.189 229 R HA -0.141 4.202 4.340 0.004 0.000 0.218 229 R C 2.011 178.290 176.300 -0.036 0.000 1.074 229 R CA 0.728 56.758 56.100 -0.116 0.000 0.991 229 R CB -0.064 30.177 30.300 -0.098 0.000 0.883 229 R HN 0.213 nan 8.270 nan 0.000 0.457 230 E N -0.289 119.911 120.200 -0.001 0.000 2.216 230 E HA -0.022 4.330 4.350 0.004 0.000 0.192 230 E C 0.965 177.632 176.600 0.113 0.000 0.988 230 E CA 0.941 57.372 56.400 0.051 0.000 0.834 230 E CB 0.120 29.859 29.700 0.064 0.000 0.772 230 E HN 0.383 nan 8.360 nan 0.000 0.479 231 G N 0.789 109.714 108.800 0.207 0.000 2.153 231 G HA2 -0.349 3.613 3.960 0.004 0.000 0.252 231 G HA3 -0.349 3.613 3.960 0.004 0.000 0.252 231 G C -0.029 175.087 174.900 0.360 0.000 0.994 231 G CA 0.751 46.092 45.100 0.402 0.000 0.698 231 G HN 0.255 nan 8.290 nan 0.000 0.521 232 K N -0.461 120.118 120.400 0.299 0.000 2.138 232 K HA 0.757 5.080 4.320 0.004 0.000 0.263 232 K C -0.128 176.494 176.600 0.037 0.000 0.965 232 K CA -0.563 55.707 56.287 -0.028 0.000 0.868 232 K CB 1.078 33.570 32.500 -0.013 0.000 1.083 232 K HN 0.443 nan 8.250 nan 0.000 0.443 233 F N -1.949 117.950 119.950 -0.085 0.000 2.741 233 F HA 0.482 5.012 4.527 0.004 0.000 0.311 233 F C -0.553 175.189 175.800 -0.097 0.000 1.149 233 F CA -1.570 56.288 58.000 -0.236 0.000 0.930 233 F CB 0.669 39.282 39.000 -0.646 0.000 1.312 233 F HN 0.172 nan 8.300 nan 0.000 0.450 234 R N 0.937 121.550 120.500 0.189 0.000 2.679 234 R HA 0.350 4.693 4.340 0.004 0.000 0.269 234 R C 0.096 176.534 176.300 0.231 0.000 1.076 234 R CA -0.887 55.300 56.100 0.146 0.000 1.160 234 R CB 0.650 31.023 30.300 0.121 0.000 1.054 234 R HN 0.711 nan 8.270 nan 0.000 0.507 235 R N 2.626 123.147 120.500 0.036 0.000 2.643 235 R HA 0.069 4.411 4.340 0.004 0.000 0.270 235 R C 0.505 176.670 176.300 -0.224 0.000 1.061 235 R CA -0.263 55.795 56.100 -0.069 0.000 1.107 235 R CB 0.367 30.539 30.300 -0.213 0.000 0.999 235 R HN 0.619 nan 8.270 nan 0.000 0.460 236 I N 1.270 121.636 120.570 -0.341 0.000 2.993 236 I HA 0.214 4.386 4.170 0.004 0.000 0.286 236 I C -2.094 173.770 176.117 -0.420 0.000 1.215 236 I CA -2.004 58.986 61.300 -0.517 0.000 1.393 236 I CB -0.004 37.623 38.000 -0.622 0.000 1.371 236 I HN 0.453 nan 8.210 nan 0.000 0.602 237 P HA -0.074 nan 4.420 nan 0.000 0.266 237 P C -0.470 176.652 177.300 -0.297 0.000 1.186 237 P CA 0.653 63.530 63.100 -0.371 0.000 0.767 237 P CB 0.100 31.410 31.700 -0.649 0.000 0.820 238 Y N 1.159 121.390 120.300 -0.114 0.000 2.616 238 Y HA -0.106 4.446 4.550 0.004 0.000 0.296 238 Y C 2.371 178.189 175.900 -0.137 0.000 1.154 238 Y CA 0.462 58.511 58.100 -0.084 0.000 1.325 238 Y CB -0.432 37.995 38.460 -0.056 0.000 1.007 238 Y HN 0.366 nan 8.280 nan 0.000 0.542 239 R N -0.390 120.010 120.500 -0.167 0.000 2.189 239 R HA -0.117 4.225 4.340 0.004 0.000 0.223 239 R C -0.488 175.588 176.300 -0.374 0.000 1.092 239 R CA 0.708 56.626 56.100 -0.303 0.000 0.989 239 R CB -0.747 29.274 30.300 -0.464 0.000 0.876 239 R HN 0.227 nan 8.270 nan 0.000 0.457 240 Y N 2.340 122.569 120.300 -0.118 0.000 2.299 240 Y HA 0.143 4.696 4.550 0.005 0.000 0.326 240 Y C 0.918 176.772 175.900 -0.075 0.000 1.164 240 Y CA -0.738 57.293 58.100 -0.116 0.000 1.234 240 Y CB 1.208 39.553 38.460 -0.191 0.000 1.219 240 Y HN 0.076 nan 8.280 nan 0.000 0.497 241 S N 0.570 116.331 115.700 0.101 0.000 2.584 241 S HA -0.003 4.470 4.470 0.004 0.000 0.270 241 S C 0.567 175.189 174.600 0.037 0.000 1.346 241 S CA -0.647 57.586 58.200 0.055 0.000 1.018 241 S CB 0.806 64.032 63.200 0.043 0.000 0.899 241 S HN 0.692 nan 8.310 nan 0.000 0.542 242 D N 1.425 121.846 120.400 0.034 0.000 2.182 242 D HA -0.084 4.558 4.640 0.004 0.000 0.201 242 D C 1.739 178.042 176.300 0.005 0.000 0.986 242 D CA 1.480 55.494 54.000 0.023 0.000 0.847 242 D CB -0.321 40.497 40.800 0.030 0.000 0.942 242 D HN 0.724 nan 8.370 nan 0.000 0.467 243 E N 0.403 120.606 120.200 0.005 0.000 2.051 243 E HA -0.135 4.217 4.350 0.004 0.000 0.192 243 E C 1.930 178.513 176.600 -0.029 0.000 0.991 243 E CA 0.278 56.675 56.400 -0.006 0.000 0.799 243 E CB -0.351 29.351 29.700 0.002 0.000 0.748 243 E HN 0.155 nan 8.360 nan 0.000 0.449 244 L N 1.255 122.456 121.223 -0.036 0.000 2.017 244 L HA -0.152 4.190 4.340 0.004 0.000 0.208 244 L C 1.854 178.662 176.870 -0.103 0.000 1.073 244 L CA 2.076 56.867 54.840 -0.082 0.000 0.745 244 L CB -0.965 41.042 42.059 -0.085 0.000 0.894 244 L HN 0.116 nan 8.230 nan 0.000 0.432 245 N N -0.417 118.235 118.700 -0.081 0.000 2.149 245 N HA -0.274 4.468 4.740 0.004 0.000 0.188 245 N C 1.934 177.417 175.510 -0.045 0.000 1.019 245 N CA 1.707 54.706 53.050 -0.085 0.000 0.857 245 N CB -0.245 38.204 38.487 -0.063 0.000 0.997 245 N HN 0.586 nan 8.380 nan 0.000 0.426 246 E N 0.049 120.232 120.200 -0.029 0.000 2.038 246 E HA -0.213 4.140 4.350 0.004 0.000 0.195 246 E C 2.063 178.650 176.600 -0.023 0.000 1.000 246 E CA 1.249 57.641 56.400 -0.014 0.000 0.803 246 E CB -0.264 29.430 29.700 -0.010 0.000 0.750 246 E HN 0.554 nan 8.360 nan 0.000 0.448 247 I N 0.630 121.172 120.570 -0.046 0.000 2.252 247 I HA -0.254 3.919 4.170 0.004 0.000 0.245 247 I C 2.262 178.332 176.117 -0.078 0.000 1.102 247 I CA 0.947 62.214 61.300 -0.055 0.000 1.385 247 I CB -0.010 37.949 38.000 -0.069 0.000 1.064 247 I HN 0.221 nan 8.210 nan 0.000 0.414 248 I N 0.312 120.815 120.570 -0.113 0.000 2.208 248 I HA -0.319 3.853 4.170 0.004 0.000 0.245 248 I C 2.376 178.411 176.117 -0.136 0.000 1.097 248 I CA 1.765 62.970 61.300 -0.158 0.000 1.363 248 I CB -0.658 37.221 38.000 -0.202 0.000 1.051 248 I HN 0.263 nan 8.210 nan 0.000 0.413 249 T N 0.213 114.748 114.554 -0.032 0.000 2.746 249 T HA -0.170 4.182 4.350 0.004 0.000 0.267 249 T C 2.040 176.783 174.700 0.071 0.000 1.039 249 T CA 1.179 63.339 62.100 0.099 0.000 1.142 249 T CB -0.228 68.735 68.868 0.158 0.000 0.866 249 T HN 0.284 nan 8.240 nan 0.000 0.444 250 R N 0.388 120.902 120.500 0.025 0.000 2.096 250 R HA 0.040 4.383 4.340 0.004 0.000 0.235 250 R C 2.495 178.813 176.300 0.030 0.000 1.127 250 R CA 1.246 57.366 56.100 0.034 0.000 0.968 250 R CB -0.295 30.017 30.300 0.019 0.000 0.861 250 R HN 0.442 nan 8.270 nan 0.000 0.440 251 M N 0.188 119.766 119.600 -0.036 0.000 2.296 251 M HA -0.115 4.368 4.480 0.004 0.000 0.265 251 M C 1.410 177.646 176.300 -0.106 0.000 1.064 251 M CA 1.259 56.524 55.300 -0.059 0.000 1.109 251 M CB 0.069 32.590 32.600 -0.132 0.000 1.396 251 M HN 0.113 nan 8.290 nan 0.000 0.430 252 L N -0.078 121.016 121.223 -0.214 0.000 2.653 252 L HA 0.120 4.462 4.340 0.004 0.000 0.232 252 L C 0.718 177.689 176.870 0.167 0.000 1.169 252 L CA -0.430 54.135 54.840 -0.458 0.000 0.951 252 L CB -0.771 40.831 42.059 -0.761 0.000 1.181 252 L HN 0.257 nan 8.230 nan 0.000 0.460 253 N N 1.057 119.915 118.700 0.264 0.000 2.454 253 N HA 0.014 4.756 4.740 0.004 0.000 0.254 253 N C 1.028 176.782 175.510 0.407 0.000 1.228 253 N CA 0.115 53.349 53.050 0.306 0.000 0.900 253 N CB 1.381 39.987 38.487 0.198 0.000 1.089 253 N HN 0.204 nan 8.380 nan 0.000 0.449 254 L N 1.861 123.251 121.223 0.279 0.000 2.201 254 L HA -0.042 4.301 4.340 0.004 0.000 0.212 254 L C 0.645 177.471 176.870 -0.073 0.000 1.105 254 L CA 0.922 55.830 54.840 0.113 0.000 0.775 254 L CB -0.175 41.927 42.059 0.073 0.000 0.913 254 L HN 0.276 nan 8.230 nan 0.000 0.440 255 K N 1.294 121.610 120.400 -0.139 0.000 2.267 255 K HA 0.057 4.379 4.320 0.004 0.000 0.282 255 K C 0.396 176.705 176.600 -0.485 0.000 1.078 255 K CA -0.199 55.764 56.287 -0.540 0.000 0.903 255 K CB 1.094 32.967 32.500 -1.044 0.000 1.111 255 K HN 0.052 nan 8.250 nan 0.000 0.475 256 D N 1.969 122.159 120.400 -0.350 0.000 2.172 256 D HA -0.279 4.364 4.640 0.004 0.000 0.196 256 D C 1.360 177.594 176.300 -0.109 0.000 0.999 256 D CA 1.726 55.641 54.000 -0.142 0.000 0.856 256 D CB -0.667 40.091 40.800 -0.070 0.000 0.934 256 D HN 0.709 nan 8.370 nan 0.000 0.453 257 Y N -1.585 118.675 120.300 -0.067 0.000 2.616 257 Y HA 0.154 4.705 4.550 0.002 0.000 0.296 257 Y C 1.645 177.535 175.900 -0.017 0.000 1.154 257 Y CA 0.481 58.537 58.100 -0.073 0.000 1.325 257 Y CB -0.573 37.807 38.460 -0.133 0.000 1.007 257 Y HN 0.006 nan 8.280 nan 0.000 0.542 258 H N 0.822 119.837 119.070 -0.092 0.000 2.562 258 H HA 0.281 4.840 4.556 0.005 0.000 0.267 258 H C 0.363 175.708 175.328 0.028 0.000 0.959 258 H CA -0.166 55.887 56.048 0.008 0.000 1.204 258 H CB 0.180 29.910 29.762 -0.054 0.000 1.430 258 H HN 0.316 nan 8.280 nan 0.000 0.545 259 R N 2.162 122.742 120.500 0.134 0.000 2.543 259 R HA 0.126 4.469 4.340 0.004 0.000 0.277 259 R C -2.256 174.101 176.300 0.095 0.000 1.074 259 R CA -1.539 54.627 56.100 0.109 0.000 1.076 259 R CB -0.017 30.349 30.300 0.110 0.000 0.993 259 R HN 0.103 nan 8.270 nan 0.000 0.459 260 P HA -0.007 nan 4.420 nan 0.000 0.275 260 P C -0.491 176.845 177.300 0.060 0.000 1.227 260 P CA -0.267 62.869 63.100 0.059 0.000 0.781 260 P CB 1.151 32.871 31.700 0.033 0.000 0.906 261 S N 1.501 117.239 115.700 0.063 0.000 2.614 261 S HA 0.089 4.562 4.470 0.004 0.000 0.265 261 S C 1.530 176.166 174.600 0.059 0.000 1.303 261 S CA -0.660 57.581 58.200 0.068 0.000 1.000 261 S CB 0.136 63.375 63.200 0.065 0.000 0.935 261 S HN 0.219 nan 8.310 nan 0.000 0.551 262 V N 1.689 121.648 119.914 0.075 0.000 2.317 262 V HA -0.222 3.901 4.120 0.004 0.000 0.251 262 V C 2.606 178.722 176.094 0.038 0.000 1.065 262 V CA 2.567 64.897 62.300 0.049 0.000 1.049 262 V CB -1.257 30.600 31.823 0.056 0.000 0.651 262 V HN 0.892 nan 8.190 nan 0.000 0.450 263 E N -0.071 120.158 120.200 0.048 0.000 2.051 263 E HA -0.206 4.146 4.350 0.004 0.000 0.192 263 E C 2.187 178.809 176.600 0.037 0.000 0.991 263 E CA 1.481 57.907 56.400 0.044 0.000 0.799 263 E CB -0.284 29.444 29.700 0.046 0.000 0.748 263 E HN 0.686 nan 8.360 nan 0.000 0.449 264 E N 0.024 120.246 120.200 0.037 0.000 2.204 264 E HA -0.121 4.231 4.350 0.004 0.000 0.194 264 E C 1.986 178.598 176.600 0.020 0.000 0.989 264 E CA 0.646 57.066 56.400 0.032 0.000 0.824 264 E CB -0.086 29.637 29.700 0.038 0.000 0.756 264 E HN 0.284 nan 8.360 nan 0.000 0.477 265 I N 0.632 121.209 120.570 0.012 0.000 2.202 265 I HA -0.253 3.920 4.170 0.004 0.000 0.242 265 I C 2.104 178.214 176.117 -0.012 0.000 1.091 265 I CA 1.010 62.304 61.300 -0.010 0.000 1.368 265 I CB -0.128 37.857 38.000 -0.025 0.000 1.058 265 I HN 0.110 nan 8.210 nan 0.000 0.410 266 L N 0.226 121.452 121.223 0.005 0.000 2.217 266 L HA -0.131 4.212 4.340 0.004 0.000 0.211 266 L C 2.149 179.044 176.870 0.041 0.000 1.107 266 L CA 1.038 55.893 54.840 0.024 0.000 0.783 266 L CB -0.515 41.574 42.059 0.051 0.000 0.919 266 L HN 0.224 nan 8.230 nan 0.000 0.442 267 E N -0.224 119.996 120.200 0.034 0.000 2.409 267 E HA -0.101 4.251 4.350 0.004 0.000 0.198 267 E C 0.733 177.351 176.600 0.030 0.000 1.024 267 E CA -0.139 56.283 56.400 0.036 0.000 0.861 267 E CB -0.104 29.615 29.700 0.032 0.000 0.788 267 E HN 0.342 nan 8.360 nan 0.000 0.521 268 N N 1.614 120.325 118.700 0.018 0.000 2.447 268 N HA -0.038 4.704 4.740 0.004 0.000 0.263 268 N C -1.926 173.597 175.510 0.022 0.000 1.226 268 N CA -1.107 51.949 53.050 0.010 0.000 0.906 268 N CB 1.017 39.496 38.487 -0.014 0.000 1.060 268 N HN -0.166 nan 8.380 nan 0.000 0.468 269 P HA -0.097 nan 4.420 nan 0.000 0.222 269 P C 1.415 178.747 177.300 0.054 0.000 1.142 269 P CA 0.820 63.945 63.100 0.042 0.000 0.788 269 P CB 0.311 32.031 31.700 0.034 0.000 0.767 270 L N -1.487 119.753 121.223 0.028 0.000 2.109 270 L HA -0.036 4.306 4.340 0.004 0.000 0.207 270 L C 1.221 178.118 176.870 0.045 0.000 1.086 270 L CA 0.616 55.469 54.840 0.021 0.000 0.760 270 L CB -0.335 41.695 42.059 -0.048 0.000 0.910 270 L HN -0.069 nan 8.230 nan 0.000 0.437 271 I N 1.172 121.760 120.570 0.030 0.000 2.379 271 I HA 0.103 4.275 4.170 0.004 0.000 0.290 271 I C -0.244 176.016 176.117 0.237 0.000 1.063 271 I CA 0.096 61.442 61.300 0.077 0.000 1.351 271 I CB 0.525 38.518 38.000 -0.013 0.000 1.410 271 I HN 0.064 nan 8.210 nan 0.000 0.505 272 L N 5.052 126.525 121.223 0.416 0.000 2.271 272 L HA 0.388 4.731 4.340 0.004 0.000 0.265 272 L C 1.501 178.487 176.870 0.193 0.000 1.013 272 L CA -0.739 54.222 54.840 0.202 0.000 0.820 272 L CB 1.079 43.204 42.059 0.110 0.000 1.352 272 L HN 0.467 nan 8.230 nan 0.000 0.443 273 E N 0.827 121.117 120.200 0.151 0.000 2.085 273 E HA -0.248 4.105 4.350 0.004 0.000 0.194 273 E C 1.764 178.513 176.600 0.249 0.000 0.994 273 E CA 1.875 58.357 56.400 0.137 0.000 0.801 273 E CB -0.062 29.675 29.700 0.061 0.000 0.743 273 E HN 0.755 nan 8.360 nan 0.000 0.453 274 H N -1.774 117.345 119.070 0.080 0.000 2.545 274 H HA -0.048 4.511 4.556 0.005 0.000 0.282 274 H C 1.122 176.535 175.328 0.142 0.000 1.020 274 H CA 1.192 57.311 56.048 0.118 0.000 1.243 274 H CB -0.729 28.976 29.762 -0.094 0.000 1.377 274 H HN 0.377 nan 8.280 nan 0.000 0.581 275 H N -0.279 118.636 119.070 -0.259 0.000 2.529 275 H HA 0.053 4.612 4.556 0.004 0.000 0.277 275 H C 0.405 175.633 175.328 -0.166 0.000 0.999 275 H CA 0.267 56.171 56.048 -0.240 0.000 1.256 275 H CB 0.119 29.679 29.762 -0.337 0.000 1.402 275 H HN 0.431 nan 8.280 nan 0.000 0.566 276 H N -0.542 118.492 119.070 -0.059 0.000 2.548 276 H HA 0.083 4.641 4.556 0.003 0.000 0.366 276 H C 0.448 175.520 175.328 -0.427 0.000 1.433 276 H CA -0.278 55.663 56.048 -0.178 0.000 1.443 276 H CB 0.273 29.918 29.762 -0.194 0.000 1.594 276 H HN 0.433 nan 8.280 nan 0.000 0.608 277 H N -1.243 117.649 119.070 -0.297 0.000 2.690 277 H HA 0.302 4.861 4.556 0.005 0.000 0.365 277 H C -0.921 173.976 175.328 -0.718 0.000 1.142 277 H CA -0.341 55.477 56.048 -0.385 0.000 1.417 277 H CB 0.326 29.923 29.762 -0.276 0.000 1.446 277 H HN 0.616 nan 8.280 nan 0.000 0.599 278 H N 1.469 120.393 119.070 -0.243 0.000 2.877 278 H HA 0.237 4.796 4.556 0.005 0.000 0.347 278 H C -0.311 174.927 175.328 -0.149 0.000 1.042 278 H CA -0.892 54.989 56.048 -0.277 0.000 1.276 278 H CB 0.768 30.462 29.762 -0.114 0.000 1.681 278 H HN 0.667 nan 8.280 nan 0.000 0.521 279 H N 0.000 119.158 119.070 0.147 0.000 2.539 279 H HA 0.000 4.558 4.556 0.003 0.000 0.296 279 H CA 0.000 56.129 56.048 0.136 0.000 1.023 279 H CB 0.000 29.832 29.762 0.116 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496