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 3pfe_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFKPQGLYD YICQQWQEEI LPSLCDYIKI PNKSPHFDAK WEEHGYXEQA DATA SEQUENCE VNHIANWCKS HAPKGXTLEI VRLKNRTPLL FXEIPGQIDD TVLLYGHLDK DATA SEQUENCE QPEXSGWSDD LHPWKPVLKN GLLYGRGGAD DGYSAYASLT AIRALEQQGL DATA SEQUENCE PYPRCILIIE ACEESGSYDL PFYIELLKER IGKPSLVICL DSGAGNYEQL DATA SEQUENCE WXTTSLRGNL VGKLTVELIN EGVHSGSASG IVADSFRVAR QLISRIEDEN DATA SEQUENCE TGEIKLPQLY CDIPDERIKQ AKQCAEILGE QVYSEFPWID SAKPVIQDKQ DATA SEQUENCE QLILNRTWRP ALTVTGADGF PAIADAGNVX RPVTSLKLSX RLPPLVDPEA DATA SEQUENCE ASVAXEKALT QNPPYNAKVD FKIQNGGSKG WNAPLLSDWL AKAASEASXT DATA SEQUENCE YYDKPAAYXG EGGTIPFXSX LGEQFPKAQF XITGVLGPHS NAHGPNEFLH DATA SEQUENCE LDXVKKLTSC VSYVLYSFSQ K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.932 174.900 0.053 0.000 0.946 0 G CA 0.000 45.137 45.100 0.061 0.000 0.502 3 K N 7.865 127.810 120.400 -0.758 0.000 2.527 3 K HA 0.335 4.655 4.320 -0.000 0.000 0.240 3 K C -2.319 173.740 176.600 -0.902 0.000 0.989 3 K CA -1.732 54.165 56.287 -0.651 0.000 0.985 3 K CB 1.720 34.064 32.500 -0.261 0.000 1.221 3 K HN 0.213 nan 8.250 nan 0.000 0.458 4 P HA -0.240 nan 4.420 nan 0.000 0.216 4 P C 1.203 178.556 177.300 0.089 0.000 1.150 4 P CA 1.059 63.933 63.100 -0.377 0.000 0.837 4 P CB 0.416 32.076 31.700 -0.065 0.000 0.786 5 Q N 0.065 119.873 119.800 0.013 0.000 2.167 5 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 5 Q C 2.156 178.265 176.000 0.180 0.000 0.970 5 Q CA 2.087 57.977 55.803 0.145 0.000 0.855 5 Q CB -1.504 27.269 28.738 0.058 0.000 0.911 5 Q HN 0.174 nan 8.270 nan 0.000 0.438 6 G N 0.401 109.238 108.800 0.063 0.000 2.422 6 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 6 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 6 G C 1.300 176.294 174.900 0.158 0.000 1.146 6 G CA 0.805 45.953 45.100 0.079 0.000 0.769 6 G HN 0.389 nan 8.290 nan 0.000 0.547 7 L N -0.548 120.788 121.223 0.189 0.000 2.012 7 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 7 L C 2.509 179.537 176.870 0.264 0.000 1.073 7 L CA 1.733 56.733 54.840 0.266 0.000 0.748 7 L CB -0.674 41.606 42.059 0.369 0.000 0.891 7 L HN 0.353 nan 8.230 nan 0.000 0.431 8 Y N 0.316 120.691 120.300 0.124 0.000 2.181 8 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 8 Y C 2.284 178.230 175.900 0.076 0.000 1.146 8 Y CA 1.959 60.078 58.100 0.033 0.000 1.164 8 Y CB -0.369 38.156 38.460 0.108 0.000 0.982 8 Y HN 0.317 nan 8.280 nan 0.000 0.515 9 D N -0.903 119.574 120.400 0.128 0.000 2.123 9 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 9 D C 1.947 178.256 176.300 0.015 0.000 0.992 9 D CA 1.792 55.803 54.000 0.017 0.000 0.833 9 D CB -0.867 39.995 40.800 0.105 0.000 0.954 9 D HN 0.500 nan 8.370 nan 0.000 0.455 10 Y N 1.268 121.565 120.300 -0.006 0.000 2.163 10 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 10 Y C 2.221 178.125 175.900 0.006 0.000 1.136 10 Y CA 1.145 59.251 58.100 0.009 0.000 1.147 10 Y CB -0.410 38.072 38.460 0.037 0.000 0.987 10 Y HN -0.107 nan 8.280 nan 0.000 0.509 11 I N -1.004 119.558 120.570 -0.013 0.000 2.286 11 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 11 I C 2.464 178.550 176.117 -0.052 0.000 1.115 11 I CA 1.228 62.504 61.300 -0.041 0.000 1.392 11 I CB -0.606 37.455 38.000 0.101 0.000 1.065 11 I HN 0.340 nan 8.210 nan 0.000 0.418 12 C N -0.005 119.172 119.300 -0.205 0.000 2.429 12 C HA -0.172 4.287 4.460 -0.000 0.000 0.277 12 C C 2.876 177.807 174.990 -0.099 0.000 1.262 12 C CA 0.818 59.711 59.018 -0.208 0.000 1.733 12 C CB -0.994 26.477 27.740 -0.448 0.000 2.010 12 C HN 0.549 nan 8.230 nan 0.000 0.483 13 Q N 0.451 120.165 119.800 -0.143 0.000 2.084 13 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 13 Q C 2.233 178.151 176.000 -0.137 0.000 0.978 13 Q CA 1.698 57.431 55.803 -0.117 0.000 0.844 13 Q CB -0.358 28.316 28.738 -0.107 0.000 0.898 13 Q HN 0.634 nan 8.270 nan 0.000 0.426 14 Q N -0.654 118.986 119.800 -0.267 0.000 2.050 14 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 14 Q C 1.858 177.754 176.000 -0.173 0.000 0.980 14 Q CA 1.313 56.956 55.803 -0.266 0.000 0.840 14 Q CB -0.606 27.872 28.738 -0.434 0.000 0.898 14 Q HN 0.472 nan 8.270 nan 0.000 0.424 15 W N 1.513 122.721 121.300 -0.152 0.000 2.335 15 W HA -0.198 4.461 4.660 -0.001 0.000 0.311 15 W C 2.521 178.969 176.519 -0.118 0.000 1.213 15 W CA 1.145 58.411 57.345 -0.132 0.000 1.274 15 W CB -0.042 29.336 29.460 -0.137 0.000 1.148 15 W HN 0.202 nan 8.180 nan 0.000 0.498 16 Q N -0.122 119.747 119.800 0.116 0.000 2.046 16 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 16 Q C 1.856 177.868 176.000 0.020 0.000 0.975 16 Q CA 1.730 57.567 55.803 0.056 0.000 0.836 16 Q CB -0.457 28.292 28.738 0.018 0.000 0.896 16 Q HN 0.512 nan 8.270 nan 0.000 0.428 17 E N -0.606 119.595 120.200 0.001 0.000 2.251 17 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 17 E C 1.521 178.145 176.600 0.040 0.000 0.964 17 E CA 0.261 56.669 56.400 0.014 0.000 0.868 17 E CB 0.470 30.175 29.700 0.010 0.000 0.828 17 E HN 0.190 nan 8.360 nan 0.000 0.481 18 E N 0.265 120.482 120.200 0.028 0.000 2.306 18 E HA 0.125 4.475 4.350 -0.000 0.000 0.201 18 E C 2.128 178.783 176.600 0.091 0.000 0.874 18 E CA 0.223 56.702 56.400 0.133 0.000 0.972 18 E CB 0.383 30.178 29.700 0.157 0.000 0.957 18 E HN 0.181 nan 8.360 nan 0.000 0.492 19 I N 1.125 121.563 120.570 -0.219 0.000 2.296 19 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 19 I C 2.534 178.303 176.117 -0.580 0.000 1.087 19 I CA 0.600 61.486 61.300 -0.690 0.000 1.393 19 I CB -0.201 37.017 38.000 -1.303 0.000 1.093 19 I HN -0.018 nan 8.210 nan 0.000 0.421 20 L N 0.877 121.938 121.223 -0.270 0.000 2.013 20 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 20 L C -0.225 176.585 176.870 -0.100 0.000 1.073 20 L CA 2.021 56.795 54.840 -0.111 0.000 0.753 20 L CB -1.792 40.285 42.059 0.030 0.000 0.890 20 L HN 0.195 nan 8.230 nan 0.000 0.432 21 P HA -0.149 nan 4.420 nan 0.000 0.217 21 P C 1.864 179.181 177.300 0.029 0.000 1.150 21 P CA 1.400 64.507 63.100 0.010 0.000 0.832 21 P CB 0.083 31.814 31.700 0.052 0.000 0.787 22 S N -1.014 114.673 115.700 -0.021 0.000 2.355 22 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 22 S C 1.791 176.429 174.600 0.063 0.000 1.031 22 S CA 0.768 59.016 58.200 0.079 0.000 0.993 22 S CB -1.029 62.131 63.200 -0.066 0.000 0.859 22 S HN -0.062 nan 8.310 nan 0.000 0.453 23 L N 1.555 122.560 121.223 -0.365 0.000 2.046 23 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 23 L C 2.501 179.390 176.870 0.032 0.000 1.077 23 L CA 1.782 56.449 54.840 -0.287 0.000 0.747 23 L CB -1.123 40.626 42.059 -0.517 0.000 0.896 23 L HN 0.446 nan 8.230 nan 0.000 0.432 24 C N -0.231 119.075 119.300 0.010 0.000 2.413 24 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 24 C C 2.358 177.378 174.990 0.050 0.000 1.248 24 C CA 0.964 60.012 59.018 0.051 0.000 1.742 24 C CB -1.088 26.675 27.740 0.038 0.000 2.017 24 C HN 0.582 nan 8.230 nan 0.000 0.481 25 D N -0.887 119.548 120.400 0.057 0.000 2.178 25 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 25 D C 1.663 177.857 176.300 -0.178 0.000 0.980 25 D CA 1.089 55.078 54.000 -0.017 0.000 0.842 25 D CB -0.498 40.351 40.800 0.081 0.000 0.948 25 D HN 0.705 nan 8.370 nan 0.000 0.472 26 Y N 1.256 121.399 120.300 -0.262 0.000 2.242 26 Y HA -0.107 4.442 4.550 -0.001 0.000 0.291 26 Y C 2.068 177.925 175.900 -0.071 0.000 1.137 26 Y CA 1.085 59.045 58.100 -0.234 0.000 1.181 26 Y CB -0.307 38.161 38.460 0.014 0.000 0.989 26 Y HN -0.109 nan 8.280 nan 0.000 0.527 27 I N 0.563 121.104 120.570 -0.048 0.000 2.454 27 I HA -0.309 3.860 4.170 -0.000 0.000 0.254 27 I C 1.920 178.005 176.117 -0.053 0.000 1.156 27 I CA 1.483 62.754 61.300 -0.048 0.000 1.433 27 I CB -0.340 37.718 38.000 0.096 0.000 1.082 27 I HN 0.210 nan 8.210 nan 0.000 0.432 28 K N 0.721 121.064 120.400 -0.095 0.000 2.442 28 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 28 K C 0.417 176.874 176.600 -0.239 0.000 1.042 28 K CA 0.608 56.836 56.287 -0.099 0.000 0.958 28 K CB -0.044 32.400 32.500 -0.092 0.000 0.766 28 K HN 0.324 nan 8.250 nan 0.000 0.474 29 I N 3.296 123.655 120.570 -0.352 0.000 2.315 29 I HA 0.102 4.271 4.170 -0.000 0.000 0.291 29 I C -2.082 173.583 176.117 -0.753 0.000 1.006 29 I CA -2.326 58.694 61.300 -0.468 0.000 1.265 29 I CB 1.202 38.995 38.000 -0.345 0.000 1.387 29 I HN -0.214 nan 8.210 nan 0.000 0.475 30 P HA 0.069 nan 4.420 nan 0.000 0.212 30 P C -0.878 175.794 177.300 -1.046 0.000 1.816 30 P CA -0.390 61.546 63.100 -1.940 0.000 0.944 30 P CB -0.453 29.862 31.700 -2.308 0.000 1.896 31 N N 1.091 119.479 118.700 -0.521 0.000 2.968 31 N HA 0.050 4.789 4.740 -0.000 0.000 0.271 31 N C -0.232 175.295 175.510 0.029 0.000 1.174 31 N CA -0.157 52.842 53.050 -0.086 0.000 1.096 31 N CB 0.270 38.770 38.487 0.022 0.000 1.403 31 N HN 0.121 nan 8.380 nan 0.000 0.522 32 K N 0.471 120.919 120.400 0.081 0.000 2.382 32 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 32 K C 0.459 177.208 176.600 0.249 0.000 1.009 32 K CA -0.169 56.246 56.287 0.214 0.000 0.970 32 K CB 0.738 33.404 32.500 0.278 0.000 0.934 32 K HN 0.349 nan 8.250 nan 0.000 0.479 33 S N 2.271 118.147 115.700 0.294 0.000 2.576 33 S HA 0.051 4.521 4.470 -0.000 0.000 0.272 33 S C -1.584 173.118 174.600 0.169 0.000 1.352 33 S CA -1.363 56.948 58.200 0.186 0.000 1.021 33 S CB 0.510 63.865 63.200 0.258 0.000 0.887 33 S HN 0.340 nan 8.310 nan 0.000 0.542 34 P HA -0.102 nan 4.420 nan 0.000 0.218 34 P C 1.030 178.410 177.300 0.133 0.000 1.148 34 P CA 1.201 64.333 63.100 0.053 0.000 0.822 34 P CB -0.029 31.640 31.700 -0.052 0.000 0.784 35 H N -1.531 117.482 119.070 -0.095 0.000 2.457 35 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 35 H C 0.986 176.069 175.328 -0.409 0.000 1.092 35 H CA 1.461 57.312 56.048 -0.329 0.000 1.309 35 H CB -0.585 28.794 29.762 -0.639 0.000 1.382 35 H HN 0.093 nan 8.280 nan 0.000 0.535 36 F N -1.059 118.963 119.950 0.119 0.000 2.695 36 F HA 0.220 4.747 4.527 -0.000 0.000 0.303 36 F C 0.001 175.877 175.800 0.127 0.000 1.091 36 F CA 0.036 58.091 58.000 0.092 0.000 1.300 36 F CB 0.668 39.757 39.000 0.147 0.000 1.071 36 F HN 0.086 nan 8.300 nan 0.000 0.578 37 D N -0.207 120.366 120.400 0.288 0.000 2.351 37 D HA 0.350 4.989 4.640 -0.000 0.000 0.235 37 D C 0.684 177.174 176.300 0.316 0.000 1.331 37 D CA -0.008 54.181 54.000 0.315 0.000 0.959 37 D CB 0.784 41.831 40.800 0.411 0.000 1.432 37 D HN 0.018 nan 8.370 nan 0.000 0.544 38 A N 3.303 126.236 122.820 0.187 0.000 2.070 38 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 38 A C 1.476 179.089 177.584 0.048 0.000 1.159 38 A CA 0.988 53.118 52.037 0.156 0.000 0.656 38 A CB -0.031 19.002 19.000 0.054 0.000 0.800 38 A HN 0.411 nan 8.150 nan 0.000 0.453 39 K N 0.391 120.756 120.400 -0.059 0.000 2.577 39 K HA 0.049 4.369 4.320 -0.000 0.000 0.210 39 K C 1.152 177.471 176.600 -0.469 0.000 1.048 39 K CA -0.130 55.926 56.287 -0.384 0.000 1.188 39 K CB -0.053 32.094 32.500 -0.587 0.000 0.910 39 K HN 0.869 nan 8.250 nan 0.000 0.483 40 W N 0.869 122.123 121.300 -0.077 0.000 2.331 40 W HA -0.227 4.432 4.660 -0.001 0.000 0.291 40 W C 1.049 177.549 176.519 -0.031 0.000 1.214 40 W CA 1.092 58.456 57.345 0.032 0.000 1.228 40 W CB -0.518 29.001 29.460 0.098 0.000 1.135 40 W HN 0.228 nan 8.180 nan 0.000 0.537 41 E N 1.181 120.665 120.200 -1.192 0.000 2.028 41 E HA -0.268 4.081 4.350 -0.000 0.000 0.190 41 E C 2.330 178.640 176.600 -0.482 0.000 0.984 41 E CA 1.741 57.497 56.400 -1.072 0.000 0.800 41 E CB -0.459 28.422 29.700 -1.364 0.000 0.758 41 E HN 0.357 nan 8.360 nan 0.000 0.448 42 E N -0.308 119.605 120.200 -0.478 0.000 2.097 42 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 42 E C 1.788 178.242 176.600 -0.243 0.000 1.000 42 E CA 1.662 57.860 56.400 -0.337 0.000 0.804 42 E CB -0.200 29.276 29.700 -0.374 0.000 0.740 42 E HN 0.532 nan 8.360 nan 0.000 0.454 43 H N -1.442 117.481 119.070 -0.245 0.000 2.457 43 H HA 0.032 4.588 4.556 -0.000 0.000 0.294 43 H C 1.502 176.461 175.328 -0.615 0.000 1.064 43 H CA 0.251 56.061 56.048 -0.396 0.000 1.330 43 H CB 0.239 29.824 29.762 -0.295 0.000 1.395 43 H HN 0.490 nan 8.280 nan 0.000 0.541 44 G N -0.551 108.117 108.800 -0.220 0.000 2.179 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 44 G C -0.178 174.676 174.900 -0.078 0.000 0.977 44 G CA 0.324 45.327 45.100 -0.162 0.000 0.641 44 G HN 0.278 nan 8.290 nan 0.000 0.533 48 Q N 0.607 120.488 119.800 0.135 0.000 2.061 48 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 48 Q C 1.870 177.976 176.000 0.176 0.000 0.984 48 Q CA 2.215 58.100 55.803 0.137 0.000 0.846 48 Q CB -0.150 28.664 28.738 0.127 0.000 0.902 48 Q HN 0.330 nan 8.270 nan 0.000 0.421 49 A N 0.382 123.308 122.820 0.176 0.000 1.877 49 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 49 A C 2.214 179.951 177.584 0.255 0.000 1.186 49 A CA 1.776 53.962 52.037 0.249 0.000 0.620 49 A CB -1.180 17.962 19.000 0.237 0.000 0.822 49 A HN 0.481 nan 8.150 nan 0.000 0.443 50 V N -0.698 119.319 119.914 0.172 0.000 2.343 50 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 50 V C 1.736 177.895 176.094 0.109 0.000 1.051 50 V CA 2.709 65.076 62.300 0.112 0.000 1.036 50 V CB -1.405 30.466 31.823 0.081 0.000 0.654 50 V HN 0.559 nan 8.190 nan 0.000 0.451 51 N N -0.112 118.666 118.700 0.130 0.000 2.244 51 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 51 N C 1.849 177.443 175.510 0.140 0.000 1.016 51 N CA 1.432 54.551 53.050 0.116 0.000 0.866 51 N CB -0.415 38.137 38.487 0.108 0.000 0.980 51 N HN 0.827 nan 8.380 nan 0.000 0.430 52 H N 0.765 119.903 119.070 0.113 0.000 2.293 52 H HA 0.049 4.605 4.556 -0.001 0.000 0.300 52 H C 1.820 177.227 175.328 0.131 0.000 1.082 52 H CA 1.583 57.717 56.048 0.143 0.000 1.308 52 H CB -0.102 29.773 29.762 0.188 0.000 1.375 52 H HN 0.139 nan 8.280 nan 0.000 0.495 53 I N 0.145 120.781 120.570 0.110 0.000 2.252 53 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 53 I C 2.696 178.775 176.117 -0.063 0.000 1.102 53 I CA 0.890 62.127 61.300 -0.105 0.000 1.385 53 I CB -0.544 37.331 38.000 -0.208 0.000 1.064 53 I HN 0.438 nan 8.210 nan 0.000 0.414 54 A N 1.147 123.961 122.820 -0.009 0.000 1.908 54 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 54 A C 2.001 179.595 177.584 0.018 0.000 1.181 54 A CA 2.122 54.160 52.037 0.002 0.000 0.627 54 A CB -0.687 18.325 19.000 0.019 0.000 0.818 54 A HN 0.392 nan 8.150 nan 0.000 0.445 55 N N -1.786 116.929 118.700 0.024 0.000 2.244 55 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 55 N C 1.236 176.773 175.510 0.046 0.000 1.016 55 N CA 1.146 54.208 53.050 0.019 0.000 0.866 55 N CB -0.452 38.046 38.487 0.019 0.000 0.980 55 N HN 0.776 nan 8.380 nan 0.000 0.430 56 W N 0.914 122.141 121.300 -0.121 0.000 2.381 56 W HA -0.151 4.508 4.660 -0.001 0.000 0.301 56 W C 2.012 178.555 176.519 0.039 0.000 1.205 56 W CA 0.864 58.187 57.345 -0.036 0.000 1.285 56 W CB -0.412 28.954 29.460 -0.156 0.000 1.133 56 W HN -0.033 nan 8.180 nan 0.000 0.521 57 C N 0.753 120.156 119.300 0.171 0.000 2.429 57 C HA -0.163 4.296 4.460 -0.000 0.000 0.277 57 C C 2.552 177.484 174.990 -0.096 0.000 1.262 57 C CA 1.461 60.494 59.018 0.025 0.000 1.733 57 C CB -1.216 26.543 27.740 0.030 0.000 2.010 57 C HN 0.313 nan 8.230 nan 0.000 0.483 58 K N 0.617 120.974 120.400 -0.071 0.000 2.148 58 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 58 K C 1.986 178.490 176.600 -0.160 0.000 1.050 58 K CA 1.363 57.596 56.287 -0.090 0.000 0.942 58 K CB -0.222 32.245 32.500 -0.055 0.000 0.724 58 K HN 0.350 nan 8.250 nan 0.000 0.446 59 S N 0.038 115.603 115.700 -0.225 0.000 2.562 59 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 59 S C 0.148 174.305 174.600 -0.738 0.000 0.975 59 S CA 0.531 58.492 58.200 -0.398 0.000 0.918 59 S CB -0.004 62.961 63.200 -0.393 0.000 0.772 59 S HN 0.343 nan 8.310 nan 0.000 0.531 60 H N 0.285 119.042 119.070 -0.523 0.000 2.562 60 H HA 0.514 5.070 4.556 -0.001 0.000 0.249 60 H C 0.044 175.178 175.328 -0.324 0.000 1.195 60 H CA -0.426 55.290 56.048 -0.552 0.000 0.938 60 H CB 0.142 29.234 29.762 -1.116 0.000 1.891 60 H HN 0.220 nan 8.280 nan 0.000 0.595 61 A N 1.761 124.479 122.820 -0.170 0.000 2.409 61 A HA 0.408 4.728 4.320 -0.000 0.000 0.267 61 A C -1.937 175.611 177.584 -0.061 0.000 1.127 61 A CA -1.195 50.783 52.037 -0.098 0.000 0.795 61 A CB 0.141 19.090 19.000 -0.085 0.000 1.061 61 A HN 0.144 nan 8.150 nan 0.000 0.502 62 P HA 0.084 nan 4.420 nan 0.000 0.271 62 P C -0.401 176.912 177.300 0.023 0.000 1.238 62 P CA -0.271 62.830 63.100 0.002 0.000 0.794 62 P CB 0.362 32.064 31.700 0.004 0.000 0.959 63 K N 1.261 121.698 120.400 0.063 0.000 2.451 63 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 63 K C 1.012 177.635 176.600 0.038 0.000 1.020 63 K CA 0.868 57.181 56.287 0.043 0.000 1.008 63 K CB -0.829 31.700 32.500 0.048 0.000 0.917 63 K HN 0.887 nan 8.250 nan 0.000 0.478 67 L N 2.620 123.875 121.223 0.055 0.000 2.341 67 L HA 0.922 5.262 4.340 -0.000 0.000 0.278 67 L C -0.860 176.075 176.870 0.107 0.000 1.005 67 L CA -0.454 54.422 54.840 0.060 0.000 0.818 67 L CB 1.649 43.715 42.059 0.011 0.000 1.259 67 L HN 0.725 nan 8.230 nan 0.000 0.418 68 E N 4.089 124.388 120.200 0.165 0.000 2.308 68 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 68 E C -1.513 175.156 176.600 0.115 0.000 0.890 68 E CA -0.417 56.065 56.400 0.137 0.000 0.754 68 E CB 1.818 31.609 29.700 0.152 0.000 1.207 68 E HN 0.578 nan 8.360 nan 0.000 0.426 69 I N 4.548 125.161 120.570 0.071 0.000 2.281 69 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 69 I C -0.446 175.703 176.117 0.053 0.000 1.085 69 I CA -0.792 60.539 61.300 0.051 0.000 1.257 69 I CB 0.774 38.803 38.000 0.048 0.000 1.430 69 I HN 0.286 nan 8.210 nan 0.000 0.489 70 V N 7.539 127.471 119.914 0.030 0.000 2.583 70 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 70 V C 0.338 176.523 176.094 0.151 0.000 1.051 70 V CA -0.399 61.940 62.300 0.065 0.000 1.010 70 V CB 0.907 32.745 31.823 0.027 0.000 0.988 70 V HN 0.682 nan 8.190 nan 0.000 0.478 71 R N 4.823 125.470 120.500 0.245 0.000 2.538 71 R HA 0.668 5.007 4.340 -0.000 0.000 0.292 71 R C -1.527 174.913 176.300 0.233 0.000 1.008 71 R CA -0.668 55.602 56.100 0.282 0.000 0.896 71 R CB 1.940 32.337 30.300 0.161 0.000 1.187 71 R HN 0.561 nan 8.270 nan 0.000 0.440 72 L N 2.253 123.595 121.223 0.199 0.000 2.329 72 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 72 L C 0.246 177.127 176.870 0.018 0.000 1.014 72 L CA -0.909 53.918 54.840 -0.023 0.000 0.814 72 L CB 1.794 43.655 42.059 -0.330 0.000 1.257 72 L HN 0.420 nan 8.230 nan 0.000 0.424 73 K N 3.316 123.709 120.400 -0.012 0.000 2.472 73 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 73 K C 0.155 176.757 176.600 0.003 0.000 1.028 73 K CA 0.300 56.587 56.287 0.000 0.000 1.045 73 K CB 0.198 32.685 32.500 -0.022 0.000 0.902 73 K HN 0.692 nan 8.250 nan 0.000 0.478 74 N N 1.724 120.452 118.700 0.047 0.000 2.778 74 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 74 N C -0.913 174.739 175.510 0.236 0.000 1.069 74 N CA 1.144 54.247 53.050 0.089 0.000 0.831 74 N CB -0.785 37.716 38.487 0.024 0.000 1.142 74 N HN 0.642 nan 8.380 nan 0.000 0.573 75 R N 0.515 121.161 120.500 0.244 0.000 2.668 75 R HA 0.409 4.749 4.340 -0.000 0.000 0.279 75 R C 0.627 177.173 176.300 0.410 0.000 0.976 75 R CA -0.346 55.924 56.100 0.284 0.000 0.978 75 R CB 0.877 31.238 30.300 0.102 0.000 1.133 75 R HN 0.180 nan 8.270 nan 0.000 0.484 76 T N 0.427 115.055 114.554 0.123 0.000 2.946 76 T HA 0.113 4.463 4.350 -0.000 0.000 0.311 76 T C -1.878 172.885 174.700 0.105 0.000 1.063 76 T CA -1.201 60.801 62.100 -0.164 0.000 1.139 76 T CB 0.424 69.004 68.868 -0.481 0.000 0.994 76 T HN 0.331 nan 8.240 nan 0.000 0.547 77 P HA 0.337 nan 4.420 nan 0.000 0.272 77 P C -0.913 176.266 177.300 -0.203 0.000 1.230 77 P CA -0.703 62.411 63.100 0.024 0.000 0.788 77 P CB 0.665 32.408 31.700 0.073 0.000 0.949 78 L N 2.122 123.125 121.223 -0.367 0.000 2.376 78 L HA 0.426 4.765 4.340 -0.000 0.000 0.275 78 L C -0.962 175.798 176.870 -0.183 0.000 0.987 78 L CA -1.089 53.488 54.840 -0.440 0.000 0.828 78 L CB 1.627 43.095 42.059 -0.984 0.000 1.249 78 L HN 0.135 nan 8.230 nan 0.000 0.409 79 L N 5.386 126.550 121.223 -0.099 0.000 2.281 79 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 79 L C -0.954 175.942 176.870 0.044 0.000 1.074 79 L CA 0.491 55.318 54.840 -0.021 0.000 0.817 79 L CB 0.564 42.593 42.059 -0.050 0.000 1.168 79 L HN 0.606 nan 8.230 nan 0.000 0.434 83 I N 7.000 127.534 120.570 -0.061 0.000 2.354 83 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 83 I C -1.523 174.626 176.117 0.053 0.000 1.007 83 I CA -2.198 59.113 61.300 0.019 0.000 1.167 83 I CB 1.618 39.641 38.000 0.039 0.000 1.320 83 I HN 0.424 nan 8.210 nan 0.000 0.458 84 P HA -0.057 nan 4.420 nan 0.000 0.217 84 P C 0.892 178.171 177.300 -0.035 0.000 1.150 84 P CA 1.101 64.203 63.100 0.004 0.000 0.832 84 P CB 0.200 31.897 31.700 -0.006 0.000 0.787 85 G N -0.034 108.717 108.800 -0.082 0.000 2.692 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 85 G C 0.109 174.824 174.900 -0.308 0.000 1.340 85 G CA 0.569 45.444 45.100 -0.374 0.000 0.896 85 G HN 0.294 nan 8.290 nan 0.000 0.570 86 Q N -1.057 118.536 119.800 -0.346 0.000 2.179 86 Q HA 0.455 4.795 4.340 -0.000 0.000 0.244 86 Q C 0.882 176.800 176.000 -0.136 0.000 0.808 86 Q CA 0.151 55.828 55.803 -0.211 0.000 0.955 86 Q CB 1.042 29.645 28.738 -0.225 0.000 1.141 86 Q HN 0.619 nan 8.270 nan 0.000 0.485 87 I N 1.121 121.618 120.570 -0.121 0.000 2.392 87 I HA 0.180 4.350 4.170 -0.000 0.000 0.295 87 I C -0.286 175.814 176.117 -0.029 0.000 0.985 87 I CA -0.750 60.513 61.300 -0.062 0.000 1.221 87 I CB 1.427 39.408 38.000 -0.032 0.000 1.366 87 I HN -0.076 nan 8.210 nan 0.000 0.467 88 D N 5.155 125.539 120.400 -0.026 0.000 2.713 88 D HA 0.166 4.806 4.640 -0.000 0.000 0.229 88 D C -0.880 175.426 176.300 0.010 0.000 1.136 88 D CA 0.401 54.392 54.000 -0.014 0.000 1.010 88 D CB -0.078 40.708 40.800 -0.023 0.000 1.084 88 D HN 0.384 nan 8.370 nan 0.000 0.495 89 D N -0.208 120.219 120.400 0.044 0.000 2.653 89 D HA 0.331 4.971 4.640 -0.000 0.000 0.258 89 D C -1.251 175.079 176.300 0.050 0.000 1.252 89 D CA -0.369 53.688 54.000 0.095 0.000 0.777 89 D CB 1.780 42.723 40.800 0.238 0.000 1.339 89 D HN -0.049 nan 8.370 nan 0.000 0.422 90 T N 0.559 115.112 114.554 -0.000 0.000 2.861 90 T HA 0.572 4.921 4.350 -0.000 0.000 0.287 90 T C -0.651 173.916 174.700 -0.221 0.000 1.003 90 T CA -0.478 61.561 62.100 -0.102 0.000 0.977 90 T CB 1.561 70.373 68.868 -0.092 0.000 0.996 90 T HN 0.124 nan 8.240 nan 0.000 0.448 91 V N 3.942 123.684 119.914 -0.285 0.000 2.513 91 V HA 0.557 4.677 4.120 -0.000 0.000 0.299 91 V C -0.318 175.655 176.094 -0.201 0.000 1.035 91 V CA -0.909 61.196 62.300 -0.326 0.000 0.889 91 V CB 1.835 33.408 31.823 -0.416 0.000 0.988 91 V HN 0.740 nan 8.190 nan 0.000 0.440 92 L N 5.356 126.469 121.223 -0.183 0.000 2.307 92 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 92 L C -1.353 175.483 176.870 -0.057 0.000 1.023 92 L CA -0.482 54.297 54.840 -0.101 0.000 0.810 92 L CB 1.405 43.407 42.059 -0.096 0.000 1.231 92 L HN 0.531 nan 8.230 nan 0.000 0.423 93 L N 5.685 126.906 121.223 -0.004 0.000 2.341 93 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 93 L C -1.108 175.843 176.870 0.135 0.000 1.005 93 L CA -0.295 54.566 54.840 0.035 0.000 0.818 93 L CB 1.579 43.627 42.059 -0.018 0.000 1.259 93 L HN 0.450 nan 8.230 nan 0.000 0.418 94 Y N 1.739 122.056 120.300 0.027 0.000 2.477 94 Y HA 0.883 5.433 4.550 -0.000 0.000 0.347 94 Y C -0.131 175.788 175.900 0.031 0.000 0.981 94 Y CA -0.534 57.617 58.100 0.086 0.000 1.033 94 Y CB 2.258 40.872 38.460 0.256 0.000 1.245 94 Y HN 0.630 nan 8.280 nan 0.000 0.455 95 G N 2.559 110.869 108.800 -0.817 0.000 2.634 95 G HA2 0.509 4.469 3.960 -0.000 0.000 0.309 95 G HA3 0.509 4.469 3.960 -0.000 0.000 0.309 95 G C -2.089 172.374 174.900 -0.728 0.000 1.299 95 G CA -0.602 44.017 45.100 -0.801 0.000 0.798 95 G HN 1.083 nan 8.290 nan 0.000 0.490 96 H N -2.270 116.529 119.070 -0.452 0.000 2.985 96 H HA 0.686 5.242 4.556 -0.000 0.000 0.360 96 H C 0.002 175.248 175.328 -0.137 0.000 1.221 96 H CA -0.777 55.112 56.048 -0.264 0.000 1.121 96 H CB 1.718 31.380 29.762 -0.166 0.000 1.854 96 H HN 0.777 nan 8.280 nan 0.000 0.551 97 L N -2.049 119.200 121.223 0.043 0.000 3.086 97 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 97 L C -0.246 176.788 176.870 0.273 0.000 1.184 97 L CA -0.391 54.512 54.840 0.104 0.000 1.002 97 L CB -0.128 41.963 42.059 0.054 0.000 1.383 97 L HN 0.688 nan 8.230 nan 0.000 0.582 98 D N 1.108 121.672 120.400 0.274 0.000 2.344 98 D HA 0.290 4.930 4.640 -0.000 0.000 0.244 98 D C -0.634 175.846 176.300 0.300 0.000 1.134 98 D CA -0.079 54.053 54.000 0.219 0.000 0.930 98 D CB 1.400 42.253 40.800 0.089 0.000 1.175 98 D HN 0.267 nan 8.370 nan 0.000 0.437 99 K N 0.508 121.043 120.400 0.225 0.000 2.318 99 K HA 0.213 4.533 4.320 -0.000 0.000 0.249 99 K C 0.212 176.895 176.600 0.138 0.000 0.942 99 K CA -0.897 55.524 56.287 0.222 0.000 0.808 99 K CB 2.190 34.837 32.500 0.245 0.000 1.189 99 K HN 0.353 nan 8.250 nan 0.000 0.428 100 Q N 2.124 121.932 119.800 0.012 0.000 2.454 100 Q HA 0.144 4.484 4.340 -0.000 0.000 0.247 100 Q C -1.985 173.884 176.000 -0.217 0.000 1.028 100 Q CA -1.174 54.449 55.803 -0.301 0.000 0.910 100 Q CB 0.204 28.722 28.738 -0.367 0.000 1.276 100 Q HN 0.418 nan 8.270 nan 0.000 0.489 101 P HA 0.077 nan 4.420 nan 0.000 0.297 101 P C -0.505 176.735 177.300 -0.100 0.000 1.303 101 P CA -0.181 62.823 63.100 -0.161 0.000 0.753 101 P CB 0.547 32.090 31.700 -0.261 0.000 1.281 105 G N -0.494 108.330 108.800 0.041 0.000 2.148 105 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 105 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 105 G C -0.259 174.576 174.900 -0.109 0.000 0.993 105 G CA -0.247 44.821 45.100 -0.053 0.000 0.661 105 G HN 0.878 nan 8.290 nan 0.000 0.518 106 W N 2.011 123.256 121.300 -0.091 0.000 2.181 106 W HA 0.565 5.225 4.660 -0.001 0.000 0.335 106 W C 1.130 177.559 176.519 -0.150 0.000 1.310 106 W CA 0.393 57.660 57.345 -0.130 0.000 1.226 106 W CB 0.583 29.940 29.460 -0.171 0.000 1.155 106 W HN 0.164 nan 8.180 nan 0.000 0.565 107 S N 2.386 118.095 115.700 0.015 0.000 2.576 107 S HA -0.092 4.378 4.470 -0.000 0.000 0.272 107 S C 0.879 175.419 174.600 -0.100 0.000 1.352 107 S CA -0.547 57.613 58.200 -0.066 0.000 1.021 107 S CB 0.639 63.758 63.200 -0.133 0.000 0.887 107 S HN 0.453 nan 8.310 nan 0.000 0.542 108 D N 1.543 121.883 120.400 -0.100 0.000 2.178 108 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 108 D C 1.408 177.602 176.300 -0.176 0.000 0.980 108 D CA 1.118 55.054 54.000 -0.106 0.000 0.842 108 D CB -0.214 40.552 40.800 -0.056 0.000 0.948 108 D HN 0.693 nan 8.370 nan 0.000 0.472 109 D N -0.415 119.878 120.400 -0.178 0.000 2.340 109 D HA -0.034 4.606 4.640 -0.000 0.000 0.220 109 D C 0.657 176.801 176.300 -0.259 0.000 1.039 109 D CA 0.038 53.938 54.000 -0.168 0.000 0.866 109 D CB 0.223 40.951 40.800 -0.120 0.000 0.913 109 D HN 0.198 nan 8.370 nan 0.000 0.523 110 L N -0.237 120.752 121.223 -0.389 0.000 2.319 110 L HA 0.556 4.895 4.340 -0.000 0.000 0.267 110 L C -0.869 175.626 176.870 -0.625 0.000 1.011 110 L CA -0.904 53.772 54.840 -0.273 0.000 0.818 110 L CB 1.895 43.951 42.059 -0.006 0.000 1.316 110 L HN -0.087 nan 8.230 nan 0.000 0.432 111 H N -0.159 118.762 119.070 -0.249 0.000 3.046 111 H HA 0.186 4.742 4.556 -0.001 0.000 0.363 111 H C -2.065 172.481 175.328 -1.302 0.000 1.203 111 H CA -1.084 54.528 56.048 -0.726 0.000 1.169 111 H CB 1.938 31.454 29.762 -0.411 0.000 1.851 111 H HN 0.270 nan 8.280 nan 0.000 0.546 112 P HA -0.158 nan 4.420 nan 0.000 0.218 112 P C 0.085 176.837 177.300 -0.914 0.000 1.149 112 P CA 1.463 63.495 63.100 -1.780 0.000 0.817 112 P CB 0.271 30.789 31.700 -1.971 0.000 0.785 113 W N 0.366 121.448 121.300 -0.362 0.000 3.067 113 W HA 0.317 4.976 4.660 -0.001 0.000 0.417 113 W C 0.232 176.638 176.519 -0.188 0.000 1.029 113 W CA -0.693 56.498 57.345 -0.256 0.000 1.992 113 W CB 0.403 29.700 29.460 -0.271 0.000 1.122 113 W HN -0.223 nan 8.180 nan 0.000 0.681 114 K N 2.607 123.006 120.400 -0.002 0.000 2.535 114 K HA 0.248 4.568 4.320 -0.000 0.000 0.253 114 K C -2.648 173.985 176.600 0.056 0.000 0.953 114 K CA -1.841 54.462 56.287 0.026 0.000 0.863 114 K CB 2.208 34.730 32.500 0.036 0.000 1.111 114 K HN -0.357 nan 8.250 nan 0.000 0.431 115 P HA 0.089 nan 4.420 nan 0.000 0.271 115 P C -0.598 176.764 177.300 0.103 0.000 1.216 115 P CA -0.329 62.829 63.100 0.097 0.000 0.771 115 P CB 1.046 32.793 31.700 0.078 0.000 0.864 116 V N 5.201 125.205 119.914 0.150 0.000 2.482 116 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 116 V C 0.266 176.465 176.094 0.175 0.000 1.026 116 V CA -0.620 61.761 62.300 0.135 0.000 0.856 116 V CB 1.800 33.685 31.823 0.104 0.000 1.001 116 V HN 0.405 nan 8.190 nan 0.000 0.424 117 L N 6.452 127.734 121.223 0.099 0.000 2.265 117 L HA 0.643 4.983 4.340 -0.000 0.000 0.288 117 L C 0.007 176.911 176.870 0.056 0.000 1.058 117 L CA -0.048 54.832 54.840 0.066 0.000 0.809 117 L CB 0.923 42.995 42.059 0.022 0.000 1.179 117 L HN 0.749 nan 8.230 nan 0.000 0.429 118 K N 2.590 123.031 120.400 0.068 0.000 2.557 118 K HA 0.399 4.719 4.320 -0.000 0.000 0.261 118 K C -0.560 176.013 176.600 -0.045 0.000 0.932 118 K CA -0.935 55.363 56.287 0.018 0.000 0.829 118 K CB 1.349 33.862 32.500 0.022 0.000 1.358 118 K HN 0.370 nan 8.250 nan 0.000 0.430 119 N N 0.941 119.587 118.700 -0.089 0.000 2.725 119 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 119 N C 0.672 176.034 175.510 -0.245 0.000 1.103 119 N CA 1.726 54.686 53.050 -0.149 0.000 0.707 119 N CB -1.378 37.018 38.487 -0.152 0.000 1.043 119 N HN 1.307 nan 8.380 nan 0.000 0.553 120 G N -1.354 107.312 108.800 -0.223 0.000 2.148 120 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 120 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 120 G C -0.107 174.544 174.900 -0.415 0.000 0.981 120 G CA 0.676 45.600 45.100 -0.294 0.000 0.670 120 G HN 0.453 nan 8.290 nan 0.000 0.528 121 L N -0.480 120.503 121.223 -0.400 0.000 2.362 121 L HA 0.753 5.093 4.340 -0.000 0.000 0.271 121 L C -0.214 176.476 176.870 -0.299 0.000 1.002 121 L CA -1.338 53.188 54.840 -0.523 0.000 0.818 121 L CB 1.915 43.397 42.059 -0.961 0.000 1.298 121 L HN 0.056 nan 8.230 nan 0.000 0.420 122 L N 3.012 124.103 121.223 -0.220 0.000 2.276 122 L HA 0.450 4.789 4.340 -0.000 0.000 0.286 122 L C -1.020 175.843 176.870 -0.011 0.000 1.024 122 L CA 0.062 54.873 54.840 -0.048 0.000 0.826 122 L CB 0.343 42.403 42.059 0.002 0.000 1.211 122 L HN 0.254 nan 8.230 nan 0.000 0.422 123 Y N 3.752 124.125 120.300 0.122 0.000 2.320 123 Y HA 0.772 5.322 4.550 -0.001 0.000 0.324 123 Y C 1.034 177.056 175.900 0.204 0.000 1.190 123 Y CA 0.424 58.645 58.100 0.202 0.000 1.215 123 Y CB 1.872 40.448 38.460 0.193 0.000 1.221 123 Y HN 0.792 nan 8.280 nan 0.000 0.486 124 G N 1.628 110.698 108.800 0.449 0.000 2.337 124 G HA2 0.228 4.188 3.960 -0.000 0.000 0.310 124 G HA3 0.228 4.188 3.960 -0.000 0.000 0.310 124 G C -1.997 173.092 174.900 0.315 0.000 1.534 124 G CA -1.481 43.803 45.100 0.306 0.000 0.982 124 G HN 0.576 nan 8.290 nan 0.000 0.672 125 R N 0.268 120.874 120.500 0.177 0.000 2.442 125 R HA 0.542 4.882 4.340 -0.000 0.000 0.291 125 R C 1.490 177.922 176.300 0.219 0.000 1.069 125 R CA 1.631 57.840 56.100 0.182 0.000 1.022 125 R CB 0.431 30.693 30.300 -0.064 0.000 0.976 125 R HN 2.490 nan 8.270 nan 0.000 0.443 126 G N 2.308 111.254 108.800 0.243 0.000 2.176 126 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 126 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 126 G C 0.838 175.962 174.900 0.374 0.000 0.979 126 G CA 0.443 45.726 45.100 0.305 0.000 0.641 126 G HN 0.882 nan 8.290 nan 0.000 0.530 127 G N 0.532 109.507 108.800 0.292 0.000 2.414 127 G HA2 0.243 4.203 3.960 -0.000 0.000 0.215 127 G HA3 0.243 4.203 3.960 -0.000 0.000 0.215 127 G C 1.914 176.967 174.900 0.255 0.000 1.188 127 G CA 2.661 47.922 45.100 0.268 0.000 0.783 127 G HN 1.534 nan 8.290 nan 0.000 0.537 128 A N -0.491 122.436 122.820 0.178 0.000 1.935 128 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 128 A C 1.057 178.796 177.584 0.259 0.000 1.178 128 A CA 1.358 53.481 52.037 0.144 0.000 0.640 128 A CB 0.090 19.077 19.000 -0.020 0.000 0.825 128 A HN 0.290 nan 8.150 nan 0.000 0.447 129 D N -0.480 120.039 120.400 0.197 0.000 2.432 129 D HA 0.413 5.053 4.640 -0.000 0.000 0.265 129 D C -1.215 175.172 176.300 0.144 0.000 1.160 129 D CA -0.215 53.894 54.000 0.181 0.000 0.911 129 D CB 0.661 41.600 40.800 0.231 0.000 1.052 129 D HN 0.091 nan 8.370 nan 0.000 0.508 130 D N 0.994 121.354 120.400 -0.066 0.000 2.740 130 D HA 0.204 4.844 4.640 -0.000 0.000 0.305 130 D C 1.685 177.846 176.300 -0.231 0.000 1.583 130 D CA 0.028 53.880 54.000 -0.246 0.000 0.790 130 D CB 0.181 40.464 40.800 -0.862 0.000 1.187 130 D HN 0.400 nan 8.370 nan 0.000 0.447 131 G N 0.397 109.194 108.800 -0.005 0.000 2.469 131 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 131 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 131 G C 1.404 176.249 174.900 -0.092 0.000 1.136 131 G CA 1.417 46.391 45.100 -0.209 0.000 0.759 131 G HN 0.528 nan 8.290 nan 0.000 0.562 132 Y N 2.281 122.586 120.300 0.008 0.000 2.403 132 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 132 Y C 2.672 178.637 175.900 0.108 0.000 1.143 132 Y CA 0.964 59.145 58.100 0.136 0.000 1.257 132 Y CB -0.785 37.826 38.460 0.252 0.000 0.984 132 Y HN 0.268 nan 8.280 nan 0.000 0.550 133 S N 0.989 116.272 115.700 -0.695 0.000 2.359 133 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 133 S C 2.281 176.681 174.600 -0.333 0.000 1.035 133 S CA 1.084 58.871 58.200 -0.687 0.000 1.018 133 S CB -1.196 61.608 63.200 -0.660 0.000 0.876 133 S HN 0.647 nan 8.310 nan 0.000 0.448 134 A N 0.876 123.493 122.820 -0.337 0.000 1.902 134 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 134 A C 2.050 179.446 177.584 -0.313 0.000 1.181 134 A CA 1.420 53.252 52.037 -0.342 0.000 0.623 134 A CB -1.189 17.527 19.000 -0.472 0.000 0.818 134 A HN 0.629 nan 8.150 nan 0.000 0.443 135 Y N -0.076 119.995 120.300 -0.381 0.000 2.145 135 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 135 Y C 2.945 178.681 175.900 -0.272 0.000 1.145 135 Y CA 1.165 58.933 58.100 -0.554 0.000 1.148 135 Y CB -0.588 37.310 38.460 -0.936 0.000 0.981 135 Y HN 0.315 nan 8.280 nan 0.000 0.507 136 A N -0.712 122.164 122.820 0.093 0.000 1.898 136 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 136 A C 2.382 180.047 177.584 0.135 0.000 1.181 136 A CA 1.810 53.992 52.037 0.241 0.000 0.620 136 A CB -0.970 18.332 19.000 0.504 0.000 0.819 136 A HN 0.382 nan 8.150 nan 0.000 0.442 137 S N -0.485 115.241 115.700 0.043 0.000 2.356 137 S HA -0.133 4.336 4.470 -0.000 0.000 0.223 137 S C 1.849 176.456 174.600 0.011 0.000 1.032 137 S CA 1.521 59.729 58.200 0.013 0.000 1.005 137 S CB -0.377 62.793 63.200 -0.050 0.000 0.867 137 S HN 0.425 nan 8.310 nan 0.000 0.449 138 L N 1.528 122.762 121.223 0.019 0.000 2.093 138 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 138 L C 2.308 179.224 176.870 0.076 0.000 1.085 138 L CA 1.693 56.557 54.840 0.039 0.000 0.755 138 L CB -1.198 40.924 42.059 0.105 0.000 0.904 138 L HN 0.222 nan 8.230 nan 0.000 0.435 139 T N -0.486 114.144 114.554 0.126 0.000 2.821 139 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 139 T C 1.918 176.710 174.700 0.152 0.000 1.046 139 T CA 1.092 63.281 62.100 0.150 0.000 1.139 139 T CB -0.383 68.540 68.868 0.091 0.000 0.871 139 T HN 0.479 nan 8.240 nan 0.000 0.454 140 A N 1.177 124.069 122.820 0.119 0.000 1.940 140 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 140 A C 2.226 179.827 177.584 0.027 0.000 1.176 140 A CA 1.311 53.413 52.037 0.108 0.000 0.631 140 A CB -0.722 18.340 19.000 0.103 0.000 0.814 140 A HN 0.551 nan 8.150 nan 0.000 0.446 141 I N -1.277 119.256 120.570 -0.061 0.000 2.233 141 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 141 I C 2.687 178.673 176.117 -0.218 0.000 1.093 141 I CA 1.148 62.291 61.300 -0.261 0.000 1.380 141 I CB -0.354 37.444 38.000 -0.336 0.000 1.067 141 I HN 0.227 nan 8.210 nan 0.000 0.413 142 R N 0.965 121.432 120.500 -0.055 0.000 2.105 142 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 142 R C 2.431 178.721 176.300 -0.018 0.000 1.135 142 R CA 1.529 57.639 56.100 0.016 0.000 0.967 142 R CB -0.531 29.868 30.300 0.165 0.000 0.861 142 R HN 0.390 nan 8.270 nan 0.000 0.442 143 A N 1.062 123.938 122.820 0.092 0.000 1.933 143 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 143 A C 2.131 179.680 177.584 -0.057 0.000 1.175 143 A CA 1.124 53.168 52.037 0.012 0.000 0.628 143 A CB -0.432 18.731 19.000 0.271 0.000 0.814 143 A HN 0.180 nan 8.150 nan 0.000 0.444 144 L N -0.797 120.417 121.223 -0.014 0.000 2.056 144 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 144 L C 2.524 179.418 176.870 0.040 0.000 1.078 144 L CA 1.373 56.234 54.840 0.034 0.000 0.749 144 L CB -0.692 41.392 42.059 0.043 0.000 0.901 144 L HN 0.441 nan 8.230 nan 0.000 0.433 145 E N -0.054 120.141 120.200 -0.007 0.000 2.153 145 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 145 E C 2.150 178.719 176.600 -0.052 0.000 0.988 145 E CA 1.115 57.535 56.400 0.034 0.000 0.811 145 E CB -0.038 29.676 29.700 0.023 0.000 0.746 145 E HN 0.360 nan 8.360 nan 0.000 0.466 146 Q N 0.961 120.650 119.800 -0.186 0.000 2.170 146 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 146 Q C 1.545 177.466 176.000 -0.131 0.000 0.976 146 Q CA 1.478 57.119 55.803 -0.270 0.000 0.858 146 Q CB 0.114 28.446 28.738 -0.676 0.000 0.907 146 Q HN 0.267 nan 8.270 nan 0.000 0.433 147 Q N -1.666 118.095 119.800 -0.066 0.000 2.360 147 Q HA 0.192 4.532 4.340 -0.000 0.000 0.202 147 Q C 0.399 176.417 176.000 0.030 0.000 0.915 147 Q CA 0.387 56.189 55.803 -0.001 0.000 0.943 147 Q CB 0.621 29.390 28.738 0.051 0.000 1.064 147 Q HN 0.523 nan 8.270 nan 0.000 0.511 148 G N 1.449 110.268 108.800 0.032 0.000 2.176 148 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 148 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 148 G C -0.149 174.796 174.900 0.075 0.000 1.024 148 G CA -0.021 45.107 45.100 0.046 0.000 0.755 148 G HN 0.222 nan 8.290 nan 0.000 0.507 149 L N 1.058 122.352 121.223 0.119 0.000 2.343 149 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 149 L C -1.354 175.620 176.870 0.174 0.000 1.056 149 L CA -2.361 52.572 54.840 0.155 0.000 0.804 149 L CB 1.511 43.691 42.059 0.203 0.000 1.203 149 L HN -0.010 nan 8.230 nan 0.000 0.440 150 P HA 0.311 nan 4.420 nan 0.000 0.279 150 P C -1.752 175.585 177.300 0.062 0.000 1.252 150 P CA -0.190 62.888 63.100 -0.036 0.000 0.811 150 P CB 1.057 32.714 31.700 -0.072 0.000 1.035 151 Y N -2.492 117.808 120.300 0.001 0.000 2.670 151 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 151 Y C -3.033 172.859 175.900 -0.013 0.000 1.185 151 Y CA -3.156 54.941 58.100 -0.003 0.000 1.053 151 Y CB 0.065 38.524 38.460 -0.001 0.000 1.298 151 Y HN 0.171 nan 8.280 nan 0.000 0.459 152 P HA 0.153 nan 4.420 nan 0.000 0.274 152 P C -0.708 176.631 177.300 0.065 0.000 1.256 152 P CA -0.474 62.661 63.100 0.057 0.000 0.795 152 P CB 0.982 32.669 31.700 -0.023 0.000 1.038 153 R N 0.462 120.963 120.500 0.001 0.000 2.538 153 R HA 0.128 4.467 4.340 -0.000 0.000 0.282 153 R C -1.046 175.240 176.300 -0.023 0.000 1.009 153 R CA 0.345 56.446 56.100 0.002 0.000 1.063 153 R CB -0.428 29.863 30.300 -0.014 0.000 0.945 153 R HN 0.475 nan 8.270 nan 0.000 0.414 154 C N 6.327 125.622 119.300 -0.010 0.000 2.408 154 C HA 0.524 4.984 4.460 -0.000 0.000 0.321 154 C C -0.417 174.509 174.990 -0.106 0.000 1.245 154 C CA -0.973 58.005 59.018 -0.068 0.000 1.523 154 C CB 0.996 28.700 27.740 -0.059 0.000 2.178 154 C HN 0.650 nan 8.230 nan 0.000 0.488 155 I N 4.061 124.555 120.570 -0.127 0.000 2.354 155 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 155 I C -0.470 175.546 176.117 -0.168 0.000 0.989 155 I CA -0.406 60.779 61.300 -0.192 0.000 1.188 155 I CB 1.414 39.364 38.000 -0.083 0.000 1.342 155 I HN 0.441 nan 8.210 nan 0.000 0.457 156 L N 7.654 128.726 121.223 -0.252 0.000 2.313 156 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 156 L C -0.220 176.575 176.870 -0.125 0.000 1.013 156 L CA -0.070 54.681 54.840 -0.148 0.000 0.816 156 L CB 1.555 43.522 42.059 -0.154 0.000 1.236 156 L HN 0.335 nan 8.230 nan 0.000 0.419 157 I N 4.622 125.212 120.570 0.032 0.000 2.410 157 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 157 I C -0.879 175.252 176.117 0.024 0.000 1.009 157 I CA -0.354 61.002 61.300 0.094 0.000 1.111 157 I CB 1.610 39.753 38.000 0.238 0.000 1.262 157 I HN 0.333 nan 8.210 nan 0.000 0.443 158 I N 6.582 127.109 120.570 -0.073 0.000 2.405 158 I HA 0.255 4.425 4.170 -0.000 0.000 0.280 158 I C 0.406 176.446 176.117 -0.129 0.000 1.027 158 I CA -0.453 60.749 61.300 -0.164 0.000 1.161 158 I CB 0.836 38.727 38.000 -0.183 0.000 1.300 158 I HN 0.672 nan 8.210 nan 0.000 0.463 159 E N 5.223 125.349 120.200 -0.122 0.000 2.322 159 E HA 0.750 5.099 4.350 -0.000 0.000 0.257 159 E C -0.029 176.531 176.600 -0.067 0.000 1.155 159 E CA -0.767 55.574 56.400 -0.098 0.000 0.936 159 E CB 1.556 31.230 29.700 -0.042 0.000 1.130 159 E HN 0.493 nan 8.360 nan 0.000 0.465 160 A N 0.470 123.227 122.820 -0.105 0.000 2.616 160 A HA 0.269 4.589 4.320 -0.000 0.000 0.294 160 A C 0.379 177.848 177.584 -0.191 0.000 1.091 160 A CA -0.464 51.510 52.037 -0.105 0.000 0.971 160 A CB -0.350 18.574 19.000 -0.127 0.000 1.222 160 A HN 0.576 nan 8.150 nan 0.000 0.521 161 C N -1.012 118.170 119.300 -0.197 0.000 3.512 161 C HA 0.279 4.739 4.460 -0.000 0.000 0.276 161 C C 1.632 176.483 174.990 -0.231 0.000 1.592 161 C CA 0.299 59.142 59.018 -0.292 0.000 1.803 161 C CB -0.187 27.287 27.740 -0.443 0.000 2.996 161 C HN 0.658 nan 8.230 nan 0.000 0.590 162 E N 1.129 121.203 120.200 -0.209 0.000 2.150 162 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 162 E C 1.420 177.887 176.600 -0.222 0.000 0.985 162 E CA 1.195 57.446 56.400 -0.249 0.000 0.814 162 E CB 0.044 29.444 29.700 -0.500 0.000 0.752 162 E HN 0.644 nan 8.360 nan 0.000 0.466 163 E N -0.122 119.964 120.200 -0.189 0.000 2.511 163 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 163 E C 0.794 177.424 176.600 0.049 0.000 1.066 163 E CA 0.177 56.565 56.400 -0.020 0.000 0.871 163 E CB 0.361 30.118 29.700 0.095 0.000 0.863 163 E HN 0.017 nan 8.360 nan 0.000 0.520 164 S N -0.708 114.972 115.700 -0.032 0.000 2.663 164 S HA 0.319 4.789 4.470 -0.000 0.000 0.243 164 S C 1.094 175.712 174.600 0.030 0.000 1.009 164 S CA 0.289 58.476 58.200 -0.021 0.000 0.988 164 S CB 1.168 64.402 63.200 0.057 0.000 0.896 164 S HN 0.381 nan 8.310 nan 0.000 0.502 165 G N 1.482 110.275 108.800 -0.012 0.000 2.141 165 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 165 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 165 G C 0.333 175.248 174.900 0.025 0.000 0.984 165 G CA -0.125 44.995 45.100 0.032 0.000 0.660 165 G HN 0.699 nan 8.290 nan 0.000 0.525 166 S N -2.002 113.647 115.700 -0.085 0.000 3.641 166 S HA -0.337 4.133 4.470 -0.000 0.000 0.346 166 S C 1.243 175.807 174.600 -0.061 0.000 1.074 166 S CA 1.858 59.993 58.200 -0.108 0.000 1.026 166 S CB -2.019 61.166 63.200 -0.026 0.000 0.908 166 S HN 2.010 nan 8.310 nan 0.000 0.479 167 Y N 0.090 120.426 120.300 0.060 0.000 2.421 167 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 167 Y C 1.573 177.607 175.900 0.223 0.000 1.136 167 Y CA 1.002 59.171 58.100 0.115 0.000 1.255 167 Y CB -0.382 38.134 38.460 0.094 0.000 0.991 167 Y HN 0.241 nan 8.280 nan 0.000 0.552 168 D N 0.552 120.924 120.400 -0.047 0.000 2.277 168 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 168 D C 1.968 178.459 176.300 0.318 0.000 0.962 168 D CA 0.717 54.835 54.000 0.196 0.000 0.865 168 D CB -0.069 40.780 40.800 0.082 0.000 0.939 168 D HN 0.405 nan 8.370 nan 0.000 0.510 169 L N 1.194 122.511 121.223 0.157 0.000 2.093 169 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 169 L C -1.015 175.902 176.870 0.079 0.000 1.085 169 L CA 1.764 56.668 54.840 0.107 0.000 0.755 169 L CB -1.241 40.752 42.059 -0.110 0.000 0.904 169 L HN -0.075 nan 8.230 nan 0.000 0.435 170 P HA -0.157 nan 4.420 nan 0.000 0.218 170 P C 1.403 178.574 177.300 -0.215 0.000 1.148 170 P CA 1.587 64.595 63.100 -0.153 0.000 0.822 170 P CB -0.124 31.378 31.700 -0.331 0.000 0.784 171 F N -2.817 117.117 119.950 -0.028 0.000 2.186 171 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 171 F C 2.220 177.931 175.800 -0.148 0.000 1.090 171 F CA 1.175 59.107 58.000 -0.114 0.000 1.307 171 F CB -1.464 37.417 39.000 -0.198 0.000 1.019 171 F HN -0.096 nan 8.300 nan 0.000 0.489 172 Y N -0.115 120.281 120.300 0.159 0.000 2.200 172 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 172 Y C 2.439 178.364 175.900 0.041 0.000 1.137 172 Y CA 0.717 58.860 58.100 0.071 0.000 1.163 172 Y CB -0.619 37.862 38.460 0.036 0.000 0.988 172 Y HN -0.041 nan 8.280 nan 0.000 0.518 173 I N 0.082 120.757 120.570 0.175 0.000 2.315 173 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 173 I C 2.332 178.510 176.117 0.101 0.000 1.117 173 I CA 1.372 62.761 61.300 0.149 0.000 1.404 173 I CB -1.202 36.895 38.000 0.161 0.000 1.071 173 I HN 0.335 nan 8.210 nan 0.000 0.419 174 E N 0.934 121.163 120.200 0.048 0.000 2.077 174 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 174 E C 2.285 178.911 176.600 0.042 0.000 0.989 174 E CA 1.116 57.532 56.400 0.027 0.000 0.800 174 E CB -0.073 29.620 29.700 -0.011 0.000 0.746 174 E HN 0.295 nan 8.360 nan 0.000 0.452 175 L N 0.436 121.690 121.223 0.051 0.000 2.046 175 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 175 L C 1.857 178.739 176.870 0.021 0.000 1.077 175 L CA 1.646 56.509 54.840 0.038 0.000 0.747 175 L CB -0.065 42.023 42.059 0.049 0.000 0.896 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 L N -1.196 120.049 121.223 0.036 0.000 2.607 176 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 176 L C 2.250 179.153 176.870 0.056 0.000 1.123 176 L CA 0.073 54.907 54.840 -0.010 0.000 0.890 176 L CB -0.346 41.694 42.059 -0.031 0.000 1.103 176 L HN 0.245 nan 8.230 nan 0.000 0.468 177 K N 0.821 121.272 120.400 0.086 0.000 2.034 177 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 177 K C 1.784 178.458 176.600 0.123 0.000 1.051 177 K CA 1.781 58.143 56.287 0.124 0.000 0.931 177 K CB 0.193 32.750 32.500 0.095 0.000 0.715 177 K HN 0.208 nan 8.250 nan 0.000 0.446 178 E N 0.024 120.273 120.200 0.082 0.000 2.208 178 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 178 E C 2.034 178.681 176.600 0.078 0.000 0.988 178 E CA 0.774 57.220 56.400 0.077 0.000 0.828 178 E CB -0.111 29.620 29.700 0.052 0.000 0.763 178 E HN 0.219 nan 8.360 nan 0.000 0.478 179 R N 1.150 121.691 120.500 0.067 0.000 2.090 179 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 179 R C 2.204 178.600 176.300 0.160 0.000 1.110 179 R CA 0.734 56.885 56.100 0.084 0.000 0.973 179 R CB -0.515 29.788 30.300 0.005 0.000 0.869 179 R HN 0.126 nan 8.270 nan 0.000 0.440 180 I N -0.000 120.680 120.570 0.184 0.000 2.226 180 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 180 I C 1.540 177.727 176.117 0.116 0.000 1.100 180 I CA 1.127 62.554 61.300 0.213 0.000 1.374 180 I CB -0.666 37.481 38.000 0.245 0.000 1.057 180 I HN 0.523 nan 8.210 nan 0.000 0.413 181 G N 0.986 109.855 108.800 0.116 0.000 2.553 181 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.242 181 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.242 181 G C 0.011 174.914 174.900 0.006 0.000 1.277 181 G CA 0.043 45.188 45.100 0.075 0.000 0.910 181 G HN 0.361 nan 8.290 nan 0.000 0.576 182 K N 1.956 122.306 120.400 -0.083 0.000 2.404 182 K HA 0.513 4.832 4.320 -0.000 0.000 0.257 182 K C -2.358 174.007 176.600 -0.392 0.000 1.026 182 K CA -1.853 54.270 56.287 -0.274 0.000 0.951 182 K CB 1.599 34.094 32.500 -0.008 0.000 1.203 182 K HN 0.374 nan 8.250 nan 0.000 0.446 183 P HA 0.035 nan 4.420 nan 0.000 0.276 183 P C 0.066 177.185 177.300 -0.302 0.000 1.230 183 P CA -0.228 62.612 63.100 -0.433 0.000 0.776 183 P CB 1.576 32.981 31.700 -0.492 0.000 0.888 184 S N 2.230 117.875 115.700 -0.092 0.000 2.517 184 S HA 0.192 4.661 4.470 -0.000 0.000 0.214 184 S C 0.379 175.061 174.600 0.137 0.000 0.991 184 S CA -0.054 58.189 58.200 0.072 0.000 0.906 184 S CB -0.281 63.048 63.200 0.213 0.000 0.789 184 S HN 0.368 nan 8.310 nan 0.000 0.513 185 L N 1.370 122.586 121.223 -0.011 0.000 2.431 185 L HA 0.712 5.052 4.340 -0.000 0.000 0.266 185 L C -1.584 175.142 176.870 -0.240 0.000 0.978 185 L CA -0.746 54.074 54.840 -0.033 0.000 0.822 185 L CB 2.278 44.378 42.059 0.068 0.000 1.310 185 L HN 0.005 nan 8.230 nan 0.000 0.409 186 V N 6.086 125.782 119.914 -0.362 0.000 2.409 186 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 186 V C -0.134 175.868 176.094 -0.152 0.000 1.020 186 V CA -0.375 61.700 62.300 -0.376 0.000 0.848 186 V CB 1.572 32.937 31.823 -0.764 0.000 0.990 186 V HN 0.600 nan 8.190 nan 0.000 0.430 187 I N 4.466 125.007 120.570 -0.048 0.000 2.378 187 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 187 I C -0.459 175.711 176.117 0.088 0.000 0.992 187 I CA -0.326 61.000 61.300 0.043 0.000 1.154 187 I CB 1.713 39.740 38.000 0.044 0.000 1.315 187 I HN 0.646 nan 8.210 nan 0.000 0.448 188 C N 7.901 127.273 119.300 0.119 0.000 2.381 188 C HA 0.498 4.958 4.460 -0.000 0.000 0.328 188 C C -0.048 175.011 174.990 0.115 0.000 1.190 188 C CA -0.546 58.568 59.018 0.161 0.000 1.369 188 C CB 0.137 28.004 27.740 0.213 0.000 2.029 188 C HN 0.773 nan 8.230 nan 0.000 0.448 189 L N 5.351 126.603 121.223 0.047 0.000 2.657 189 L HA 0.373 4.712 4.340 -0.000 0.000 0.239 189 L C 0.220 177.087 176.870 -0.005 0.000 1.215 189 L CA 0.426 55.292 54.840 0.043 0.000 1.161 189 L CB -0.225 41.795 42.059 -0.065 0.000 1.436 189 L HN 0.696 nan 8.230 nan 0.000 0.414 190 D N -0.982 119.478 120.400 0.099 0.000 2.712 190 D HA 0.101 4.741 4.640 -0.000 0.000 0.300 190 D C 0.118 176.502 176.300 0.141 0.000 1.521 190 D CA 0.156 54.233 54.000 0.128 0.000 0.790 190 D CB 0.857 41.748 40.800 0.152 0.000 1.155 190 D HN 0.179 nan 8.370 nan 0.000 0.456 191 S N -1.623 114.153 115.700 0.126 0.000 2.776 191 S HA 0.844 5.314 4.470 -0.000 0.000 0.306 191 S C 0.556 175.175 174.600 0.031 0.000 1.114 191 S CA -0.265 57.979 58.200 0.075 0.000 0.973 191 S CB 1.039 64.285 63.200 0.076 0.000 1.250 191 S HN 0.155 nan 8.310 nan 0.000 0.549 192 G N -0.245 108.538 108.800 -0.029 0.000 2.535 192 G HA2 0.685 4.645 3.960 -0.000 0.000 0.303 192 G HA3 0.685 4.645 3.960 -0.000 0.000 0.303 192 G C -0.992 173.794 174.900 -0.190 0.000 1.237 192 G CA -0.146 44.875 45.100 -0.132 0.000 0.986 192 G HN 1.025 nan 8.290 nan 0.000 0.494 193 A N -1.444 121.128 122.820 -0.413 0.000 2.488 193 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 193 A C 0.839 177.701 177.584 -1.203 0.000 1.044 193 A CA 0.282 51.867 52.037 -0.754 0.000 0.693 193 A CB 1.473 20.168 19.000 -0.509 0.000 1.272 193 A HN 1.416 nan 8.150 nan 0.000 0.402 194 G N 1.187 108.622 108.800 -2.276 0.000 2.422 194 G HA2 0.196 4.156 3.960 -0.000 0.000 0.218 194 G HA3 0.196 4.156 3.960 -0.000 0.000 0.218 194 G C 0.450 174.748 174.900 -1.003 0.000 1.140 194 G CA 1.333 45.379 45.100 -1.756 0.000 0.775 194 G HN 1.196 nan 8.290 nan 0.000 0.545 195 N N -2.692 115.494 118.700 -0.856 0.000 3.243 195 N HA 0.295 5.035 4.740 -0.000 0.000 0.280 195 N C -1.052 174.159 175.510 -0.500 0.000 1.545 195 N CA -1.172 51.595 53.050 -0.471 0.000 0.854 195 N CB 0.288 38.737 38.487 -0.064 0.000 1.612 195 N HN -0.087 nan 8.380 nan 0.000 0.577 196 Y N -0.838 119.414 120.300 -0.081 0.000 2.708 196 Y HA 0.436 4.986 4.550 0.000 0.000 0.287 196 Y C 0.470 176.346 175.900 -0.040 0.000 1.145 196 Y CA -0.299 57.700 58.100 -0.168 0.000 1.249 196 Y CB 0.260 38.444 38.460 -0.461 0.000 1.152 196 Y HN 0.604 nan 8.280 nan 0.000 0.532 197 E N 0.141 120.383 120.200 0.070 0.000 2.539 197 E HA 0.110 4.459 4.350 -0.000 0.000 0.215 197 E C 0.242 176.734 176.600 -0.179 0.000 0.965 197 E CA 0.093 56.531 56.400 0.062 0.000 1.019 197 E CB 0.813 30.555 29.700 0.071 0.000 1.059 197 E HN 0.485 nan 8.360 nan 0.000 0.496 198 Q N 0.039 119.489 119.800 -0.583 0.000 2.630 198 Q HA 0.309 4.649 4.340 -0.000 0.000 0.295 198 Q C -1.228 174.087 176.000 -1.143 0.000 0.944 198 Q CA -0.970 54.221 55.803 -1.019 0.000 0.766 198 Q CB 1.067 29.461 28.738 -0.574 0.000 1.471 198 Q HN -0.003 nan 8.270 nan 0.000 0.416 199 L N 1.263 121.947 121.223 -0.898 0.000 2.410 199 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 199 L C -1.308 175.199 176.870 -0.605 0.000 1.144 199 L CA 0.540 55.105 54.840 -0.459 0.000 0.863 199 L CB 0.101 42.067 42.059 -0.155 0.000 1.140 199 L HN 0.650 nan 8.230 nan 0.000 0.463 203 T N -1.025 113.730 114.554 0.335 0.000 3.060 203 T HA 0.463 4.813 4.350 -0.000 0.000 0.249 203 T C 0.775 175.553 174.700 0.129 0.000 1.079 203 T CA 0.411 62.677 62.100 0.277 0.000 1.013 203 T CB 0.099 69.126 68.868 0.265 0.000 0.975 203 T HN 0.876 nan 8.240 nan 0.000 0.518 204 S N 0.063 115.907 115.700 0.241 0.000 2.578 204 S HA 0.687 5.156 4.470 -0.000 0.000 0.272 204 S C -1.799 172.901 174.600 0.167 0.000 1.145 204 S CA -1.181 57.081 58.200 0.103 0.000 0.835 204 S CB 1.204 64.300 63.200 -0.173 0.000 1.104 204 S HN 0.243 nan 8.310 nan 0.000 0.458 205 L N 1.196 122.500 121.223 0.136 0.000 2.401 205 L HA 0.631 4.970 4.340 -0.000 0.000 0.266 205 L C 0.207 177.027 176.870 -0.084 0.000 0.991 205 L CA -0.900 53.969 54.840 0.049 0.000 0.818 205 L CB 2.122 44.251 42.059 0.116 0.000 1.321 205 L HN 0.660 nan 8.230 nan 0.000 0.413 206 R N 0.479 120.913 120.500 -0.108 0.000 2.582 206 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 206 R C 0.292 176.553 176.300 -0.064 0.000 1.078 206 R CA -0.276 55.745 56.100 -0.133 0.000 1.127 206 R CB 0.929 31.157 30.300 -0.119 0.000 1.038 206 R HN 0.826 nan 8.270 nan 0.000 0.500 207 G N 0.475 109.235 108.800 -0.066 0.000 2.588 207 G HA2 0.155 4.115 3.960 -0.000 0.000 0.281 207 G HA3 0.155 4.115 3.960 -0.000 0.000 0.281 207 G C -0.620 174.267 174.900 -0.022 0.000 1.236 207 G CA -0.241 44.841 45.100 -0.029 0.000 0.969 207 G HN 0.516 nan 8.290 nan 0.000 0.504 208 N N -1.767 116.930 118.700 -0.005 0.000 2.431 208 N HA 0.454 5.194 4.740 -0.000 0.000 0.275 208 N C -1.964 173.553 175.510 0.012 0.000 1.091 208 N CA -0.600 52.452 53.050 0.003 0.000 0.922 208 N CB 1.958 40.451 38.487 0.011 0.000 1.666 208 N HN 0.402 nan 8.380 nan 0.000 0.484 209 L N 3.217 124.453 121.223 0.022 0.000 2.410 209 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 209 L C -1.550 175.351 176.870 0.053 0.000 0.983 209 L CA -0.699 54.163 54.840 0.036 0.000 0.822 209 L CB 1.854 43.946 42.059 0.055 0.000 1.285 209 L HN 0.348 nan 8.230 nan 0.000 0.409 210 V N 3.880 123.811 119.914 0.029 0.000 2.604 210 V HA 1.001 5.121 4.120 -0.000 0.000 0.305 210 V C 0.252 176.331 176.094 -0.025 0.000 1.043 210 V CA -0.086 62.233 62.300 0.030 0.000 0.888 210 V CB 1.465 33.286 31.823 -0.004 0.000 0.995 210 V HN 0.944 nan 8.190 nan 0.000 0.429 211 G N 2.671 111.470 108.800 -0.003 0.000 2.684 211 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 211 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 211 G C -1.774 173.081 174.900 -0.075 0.000 1.425 211 G CA -0.776 44.144 45.100 -0.301 0.000 0.822 211 G HN 0.624 nan 8.290 nan 0.000 0.482 212 K N 0.427 120.710 120.400 -0.195 0.000 2.339 212 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 212 K C -1.149 175.554 176.600 0.172 0.000 0.986 212 K CA -0.739 55.571 56.287 0.038 0.000 0.866 212 K CB 1.475 33.974 32.500 -0.001 0.000 1.103 212 K HN 0.334 nan 8.250 nan 0.000 0.441 213 L N 4.028 125.456 121.223 0.341 0.000 2.265 213 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 213 L C -1.100 175.873 176.870 0.171 0.000 1.058 213 L CA 0.526 55.566 54.840 0.333 0.000 0.809 213 L CB 1.498 43.695 42.059 0.230 0.000 1.179 213 L HN 0.616 nan 8.230 nan 0.000 0.429 214 T N 4.578 119.212 114.554 0.134 0.000 2.824 214 T HA 0.698 5.047 4.350 -0.000 0.000 0.282 214 T C -0.963 173.777 174.700 0.067 0.000 0.993 214 T CA -0.443 61.708 62.100 0.085 0.000 0.967 214 T CB 1.610 70.516 68.868 0.064 0.000 0.960 214 T HN 0.338 nan 8.240 nan 0.000 0.441 215 V N 3.411 123.354 119.914 0.049 0.000 2.577 215 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 215 V C -0.619 175.494 176.094 0.030 0.000 1.042 215 V CA -0.834 61.491 62.300 0.041 0.000 0.872 215 V CB 1.988 33.833 31.823 0.036 0.000 0.998 215 V HN 0.907 nan 8.190 nan 0.000 0.423 216 E N 3.632 123.852 120.200 0.033 0.000 2.321 216 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 216 E C -0.594 176.026 176.600 0.033 0.000 0.902 216 E CA -0.651 55.763 56.400 0.024 0.000 0.758 216 E CB 2.661 32.371 29.700 0.017 0.000 1.213 216 E HN 0.438 nan 8.360 nan 0.000 0.426 217 L N 1.718 122.958 121.223 0.027 0.000 2.609 217 L HA 0.357 4.697 4.340 -0.000 0.000 0.230 217 L C 0.278 177.157 176.870 0.015 0.000 1.064 217 L CA 0.362 55.219 54.840 0.029 0.000 0.873 217 L CB 0.405 42.477 42.059 0.022 0.000 1.139 217 L HN 0.511 nan 8.230 nan 0.000 0.490 218 I N -5.398 115.176 120.570 0.007 0.000 2.934 218 I HA 0.468 4.638 4.170 -0.000 0.000 0.306 218 I C 0.153 176.271 176.117 0.002 0.000 1.110 218 I CA -0.703 60.598 61.300 0.003 0.000 1.019 218 I CB 1.680 39.679 38.000 -0.002 0.000 1.227 218 I HN -0.198 nan 8.210 nan 0.000 0.434 219 N N 1.787 120.489 118.700 0.003 0.000 2.422 219 N HA 0.045 4.785 4.740 -0.000 0.000 0.181 219 N C -0.327 175.183 175.510 -0.000 0.000 1.080 219 N CA 0.438 53.490 53.050 0.002 0.000 0.893 219 N CB 0.282 38.771 38.487 0.004 0.000 0.973 219 N HN 0.816 nan 8.380 nan 0.000 0.456 220 E N -1.638 118.561 120.200 -0.001 0.000 2.423 220 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 220 E C -0.537 176.061 176.600 -0.003 0.000 1.030 220 E CA -1.122 55.277 56.400 -0.002 0.000 0.812 220 E CB 0.660 30.362 29.700 0.002 0.000 1.313 220 E HN -0.124 nan 8.360 nan 0.000 0.456 221 G N 0.317 109.113 108.800 -0.006 0.000 2.441 221 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 221 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 221 G C 0.028 174.933 174.900 0.008 0.000 1.281 221 G CA 0.052 45.149 45.100 -0.006 0.000 0.854 221 G HN 0.723 nan 8.290 nan 0.000 0.560 222 V N -0.002 119.921 119.914 0.016 0.000 2.876 222 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 222 V C 0.181 176.319 176.094 0.074 0.000 1.085 222 V CA -1.559 60.768 62.300 0.045 0.000 0.945 222 V CB 1.589 33.435 31.823 0.038 0.000 1.017 222 V HN 0.883 nan 8.190 nan 0.000 0.428 223 H N 3.336 122.401 119.070 -0.010 0.000 3.214 223 H HA -0.010 4.546 4.556 -0.000 0.000 0.291 223 H C 1.453 176.775 175.328 -0.010 0.000 0.926 223 H CA 1.234 57.277 56.048 -0.008 0.000 1.409 223 H CB 1.451 31.209 29.762 -0.007 0.000 1.406 223 H HN 1.111 nan 8.280 nan 0.000 0.561 224 S N 2.538 118.286 115.700 0.080 0.000 2.461 224 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 224 S C 2.282 176.977 174.600 0.158 0.000 1.005 224 S CA 0.369 58.619 58.200 0.083 0.000 0.942 224 S CB -0.099 63.104 63.200 0.005 0.000 0.776 224 S HN 0.656 nan 8.310 nan 0.000 0.514 225 G N 2.210 111.216 108.800 0.343 0.000 2.418 225 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.217 225 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.217 225 G C 1.685 176.654 174.900 0.115 0.000 1.158 225 G CA 1.128 46.383 45.100 0.259 0.000 0.771 225 G HN 0.714 nan 8.290 nan 0.000 0.545 226 S N 0.822 116.565 115.700 0.072 0.000 2.414 226 S HA 0.317 4.787 4.470 -0.000 0.000 0.227 226 S C 2.434 177.034 174.600 0.001 0.000 1.022 226 S CA 1.044 59.217 58.200 -0.045 0.000 0.958 226 S CB -0.020 63.093 63.200 -0.146 0.000 0.797 226 S HN 0.519 nan 8.310 nan 0.000 0.493 227 A N 2.100 124.942 122.820 0.036 0.000 1.943 227 A HA 0.294 4.614 4.320 -0.000 0.000 0.213 227 A C 1.423 179.008 177.584 0.001 0.000 1.181 227 A CA 0.528 52.573 52.037 0.012 0.000 0.653 227 A CB -0.664 18.347 19.000 0.019 0.000 0.833 227 A HN 0.569 nan 8.150 nan 0.000 0.451 228 S N -0.718 114.991 115.700 0.015 0.000 2.488 228 S HA 0.470 4.940 4.470 -0.000 0.000 0.278 228 S C 0.934 175.532 174.600 -0.003 0.000 1.259 228 S CA 0.343 58.545 58.200 0.004 0.000 1.061 228 S CB 0.654 63.864 63.200 0.015 0.000 0.910 228 S HN 1.811 nan 8.310 nan 0.000 0.491 229 G N 2.787 111.575 108.800 -0.019 0.000 2.253 229 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 229 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 229 G C 0.375 175.250 174.900 -0.040 0.000 0.997 229 G CA 0.156 45.243 45.100 -0.022 0.000 0.640 229 G HN 0.668 nan 8.290 nan 0.000 0.496 230 I N -0.036 120.503 120.570 -0.052 0.000 3.739 230 I HA 0.233 4.403 4.170 -0.000 0.000 0.272 230 I C 0.606 176.657 176.117 -0.110 0.000 1.167 230 I CA 0.199 61.459 61.300 -0.066 0.000 1.386 230 I CB 0.752 38.726 38.000 -0.042 0.000 1.490 230 I HN -0.037 nan 8.210 nan 0.000 0.452 231 V N 3.091 122.947 119.914 -0.097 0.000 2.385 231 V HA 0.460 4.580 4.120 -0.000 0.000 0.269 231 V C 0.468 176.472 176.094 -0.151 0.000 1.043 231 V CA -0.936 61.292 62.300 -0.120 0.000 0.906 231 V CB 0.871 32.657 31.823 -0.063 0.000 0.995 231 V HN 0.282 nan 8.190 nan 0.000 0.467 232 A N 3.712 126.366 122.820 -0.277 0.000 2.511 232 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 232 A C 0.244 177.786 177.584 -0.069 0.000 1.069 232 A CA -0.087 51.806 52.037 -0.240 0.000 0.763 232 A CB -0.070 18.661 19.000 -0.449 0.000 1.001 232 A HN 0.881 nan 8.150 nan 0.000 0.498 233 D N 1.522 121.921 120.400 -0.001 0.000 2.389 233 D HA 0.201 4.840 4.640 -0.000 0.000 0.247 233 D C 1.641 177.995 176.300 0.089 0.000 1.128 233 D CA 1.017 55.048 54.000 0.050 0.000 0.884 233 D CB 0.897 41.750 40.800 0.087 0.000 1.194 233 D HN 0.518 nan 8.370 nan 0.000 0.441 234 S N 3.146 118.893 115.700 0.079 0.000 2.419 234 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 234 S C 1.997 176.674 174.600 0.129 0.000 1.019 234 S CA 0.446 58.696 58.200 0.082 0.000 0.982 234 S CB -0.556 62.667 63.200 0.038 0.000 0.789 234 S HN 0.607 nan 8.310 nan 0.000 0.490 235 F N 2.813 122.790 119.950 0.044 0.000 2.134 235 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 235 F C 2.701 178.555 175.800 0.090 0.000 1.097 235 F CA 1.517 59.576 58.000 0.099 0.000 1.264 235 F CB -0.272 38.815 39.000 0.145 0.000 1.001 235 F HN 0.141 nan 8.300 nan 0.000 0.479 236 R N -0.098 120.541 120.500 0.232 0.000 2.081 236 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 236 R C 2.029 178.360 176.300 0.052 0.000 1.131 236 R CA 1.873 58.056 56.100 0.138 0.000 0.960 236 R CB -0.618 29.777 30.300 0.158 0.000 0.856 236 R HN 0.258 nan 8.270 nan 0.000 0.436 237 V N 1.261 121.223 119.914 0.080 0.000 2.343 237 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 237 V C 2.537 178.619 176.094 -0.020 0.000 1.051 237 V CA 1.918 64.258 62.300 0.068 0.000 1.036 237 V CB -0.825 31.070 31.823 0.120 0.000 0.654 237 V HN 0.571 nan 8.190 nan 0.000 0.451 238 A N 1.428 124.206 122.820 -0.069 0.000 1.883 238 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 238 A C 2.392 179.862 177.584 -0.190 0.000 1.186 238 A CA 2.212 54.172 52.037 -0.128 0.000 0.624 238 A CB -0.573 18.330 19.000 -0.161 0.000 0.822 238 A HN 0.692 nan 8.150 nan 0.000 0.444 239 R N -0.410 119.917 120.500 -0.287 0.000 2.092 239 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 239 R C 2.204 178.437 176.300 -0.112 0.000 1.119 239 R CA 1.544 57.504 56.100 -0.234 0.000 0.970 239 R CB -0.654 29.487 30.300 -0.265 0.000 0.864 239 R HN 0.657 nan 8.270 nan 0.000 0.440 240 Q N 1.268 121.024 119.800 -0.073 0.000 2.096 240 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 240 Q C 2.241 178.206 176.000 -0.058 0.000 0.982 240 Q CA 1.631 57.407 55.803 -0.044 0.000 0.850 240 Q CB -0.053 28.675 28.738 -0.018 0.000 0.901 240 Q HN 0.501 nan 8.270 nan 0.000 0.422 241 L N 0.259 121.441 121.223 -0.070 0.000 2.046 241 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 241 L C 2.449 179.261 176.870 -0.097 0.000 1.077 241 L CA 0.982 55.775 54.840 -0.079 0.000 0.747 241 L CB -0.405 41.607 42.059 -0.078 0.000 0.896 241 L HN 0.306 nan 8.230 nan 0.000 0.432 242 I N -0.811 119.697 120.570 -0.105 0.000 2.286 242 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 242 I C 2.523 178.594 176.117 -0.076 0.000 1.115 242 I CA 1.005 62.243 61.300 -0.104 0.000 1.392 242 I CB -0.281 37.658 38.000 -0.102 0.000 1.065 242 I HN 0.156 nan 8.210 nan 0.000 0.418 243 S N 0.376 116.039 115.700 -0.062 0.000 2.442 243 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 243 S C 1.970 176.546 174.600 -0.040 0.000 1.007 243 S CA 1.008 59.184 58.200 -0.042 0.000 0.965 243 S CB -0.255 62.926 63.200 -0.031 0.000 0.773 243 S HN 0.400 nan 8.310 nan 0.000 0.504 244 R N 0.932 121.401 120.500 -0.052 0.000 2.115 244 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 244 R C 2.251 178.525 176.300 -0.043 0.000 1.111 244 R CA 1.447 57.519 56.100 -0.047 0.000 0.976 244 R CB -0.372 29.893 30.300 -0.058 0.000 0.870 244 R HN 0.606 nan 8.270 nan 0.000 0.445 245 I N -2.674 117.861 120.570 -0.058 0.000 3.854 245 I HA 0.213 4.383 4.170 -0.000 0.000 0.312 245 I C 0.254 176.355 176.117 -0.027 0.000 1.273 245 I CA 0.065 61.334 61.300 -0.051 0.000 1.298 245 I CB 0.523 38.465 38.000 -0.097 0.000 1.071 245 I HN -0.097 nan 8.210 nan 0.000 0.428 246 E N 2.228 122.412 120.200 -0.027 0.000 2.291 246 E HA 0.110 4.460 4.350 -0.000 0.000 0.276 246 E C -1.405 175.190 176.600 -0.008 0.000 0.896 246 E CA -0.653 55.740 56.400 -0.012 0.000 0.774 246 E CB 1.777 31.462 29.700 -0.023 0.000 1.227 246 E HN 0.189 nan 8.360 nan 0.000 0.413 247 D N 3.802 124.206 120.400 0.006 0.000 2.383 247 D HA -0.050 4.589 4.640 -0.000 0.000 0.252 247 D C 1.035 177.336 176.300 0.002 0.000 1.166 247 D CA 0.298 54.300 54.000 0.004 0.000 0.879 247 D CB 1.113 41.919 40.800 0.010 0.000 1.164 247 D HN 0.684 nan 8.370 nan 0.000 0.462 248 E N 2.887 123.087 120.200 -0.001 0.000 2.268 248 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 248 E C 0.606 177.209 176.600 0.005 0.000 0.995 248 E CA 0.923 57.324 56.400 0.002 0.000 0.836 248 E CB -0.138 29.564 29.700 0.004 0.000 0.763 248 E HN 0.488 nan 8.360 nan 0.000 0.491 249 N N 0.313 119.015 118.700 0.004 0.000 2.290 249 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 249 N C 1.589 177.100 175.510 0.001 0.000 1.016 249 N CA 1.620 54.672 53.050 0.003 0.000 0.871 249 N CB 0.288 38.776 38.487 0.001 0.000 0.987 249 N HN 0.336 nan 8.380 nan 0.000 0.431 250 T N -4.307 110.250 114.554 0.004 0.000 2.971 250 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 250 T C 1.542 176.249 174.700 0.011 0.000 1.022 250 T CA 0.386 62.490 62.100 0.006 0.000 0.980 250 T CB 0.635 69.509 68.868 0.010 0.000 1.044 250 T HN 0.211 nan 8.240 nan 0.000 0.501 251 G N 1.727 110.534 108.800 0.011 0.000 2.184 251 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.264 251 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.264 251 G C -0.132 174.785 174.900 0.028 0.000 0.975 251 G CA 0.356 45.464 45.100 0.012 0.000 0.642 251 G HN 0.901 nan 8.290 nan 0.000 0.536 252 E N 0.832 121.058 120.200 0.044 0.000 2.366 252 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 252 E C 0.710 177.368 176.600 0.096 0.000 1.015 252 E CA -0.784 55.669 56.400 0.089 0.000 0.906 252 E CB 0.162 29.910 29.700 0.080 0.000 0.979 252 E HN 0.176 nan 8.360 nan 0.000 0.443 253 I N 5.288 125.942 120.570 0.140 0.000 2.588 253 I HA -0.028 4.142 4.170 -0.000 0.000 0.283 253 I C 1.114 177.364 176.117 0.222 0.000 1.119 253 I CA 0.527 61.895 61.300 0.113 0.000 1.419 253 I CB 0.960 38.950 38.000 -0.018 0.000 1.394 253 I HN 0.693 nan 8.210 nan 0.000 0.562 254 K N 5.202 125.676 120.400 0.122 0.000 2.367 254 K HA 0.280 4.599 4.320 -0.000 0.000 0.194 254 K C -0.010 176.653 176.600 0.105 0.000 1.027 254 K CA 0.185 56.529 56.287 0.095 0.000 1.075 254 K CB 0.330 32.851 32.500 0.035 0.000 0.845 254 K HN 0.419 nan 8.250 nan 0.000 0.529 255 L N 2.812 124.116 121.223 0.136 0.000 2.255 255 L HA 0.192 4.532 4.340 -0.000 0.000 0.289 255 L C -1.758 175.236 176.870 0.207 0.000 1.046 255 L CA -1.907 52.999 54.840 0.111 0.000 0.816 255 L CB 0.968 43.061 42.059 0.056 0.000 1.197 255 L HN -0.177 nan 8.230 nan 0.000 0.427 256 P HA -0.145 nan 4.420 nan 0.000 0.222 256 P C 0.906 178.330 177.300 0.206 0.000 1.147 256 P CA 0.947 64.155 63.100 0.180 0.000 0.790 256 P CB 0.300 32.036 31.700 0.061 0.000 0.780 257 Q N -1.114 118.764 119.800 0.130 0.000 2.436 257 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 257 Q C 1.292 177.339 176.000 0.079 0.000 0.965 257 Q CA 0.787 56.645 55.803 0.092 0.000 0.910 257 Q CB -0.680 28.093 28.738 0.058 0.000 0.980 257 Q HN 0.206 nan 8.270 nan 0.000 0.491 258 L N -0.809 120.460 121.223 0.077 0.000 2.611 258 L HA 0.154 4.493 4.340 -0.000 0.000 0.229 258 L C -0.627 176.133 176.870 -0.184 0.000 1.137 258 L CA 0.333 55.136 54.840 -0.062 0.000 0.901 258 L CB -0.081 41.894 42.059 -0.141 0.000 1.098 258 L HN 0.087 nan 8.230 nan 0.000 0.456 259 Y N -1.491 118.831 120.300 0.038 0.000 2.549 259 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 259 Y C 0.509 176.450 175.900 0.068 0.000 1.053 259 Y CA -1.317 56.817 58.100 0.057 0.000 1.105 259 Y CB 1.456 39.945 38.460 0.048 0.000 1.258 259 Y HN 0.005 nan 8.280 nan 0.000 0.478 260 C N -1.427 118.037 119.300 0.273 0.000 3.044 260 C HA 0.593 5.053 4.460 -0.000 0.000 0.315 260 C C -0.897 174.207 174.990 0.191 0.000 1.320 260 C CA -1.169 57.975 59.018 0.209 0.000 1.582 260 C CB 1.551 29.420 27.740 0.216 0.000 2.039 260 C HN 0.718 nan 8.230 nan 0.000 0.466 261 D N 1.362 121.828 120.400 0.111 0.000 2.390 261 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 261 D C -0.025 176.257 176.300 -0.029 0.000 1.144 261 D CA 0.583 54.602 54.000 0.032 0.000 0.880 261 D CB 0.786 41.583 40.800 -0.004 0.000 1.182 261 D HN 0.529 nan 8.370 nan 0.000 0.451 262 I N 3.915 124.400 120.570 -0.143 0.000 2.352 262 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 262 I C -1.986 173.828 176.117 -0.505 0.000 1.036 262 I CA -1.846 59.152 61.300 -0.503 0.000 1.336 262 I CB 0.737 38.463 38.000 -0.456 0.000 1.407 262 I HN -0.012 nan 8.210 nan 0.000 0.497 263 P HA -0.006 nan 4.420 nan 0.000 0.265 263 P C 0.232 177.332 177.300 -0.333 0.000 1.193 263 P CA 0.052 62.921 63.100 -0.386 0.000 0.765 263 P CB 0.698 32.187 31.700 -0.353 0.000 0.823 264 D N 2.039 122.313 120.400 -0.211 0.000 2.158 264 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 264 D C 1.566 177.772 176.300 -0.157 0.000 0.995 264 D CA 1.399 55.300 54.000 -0.164 0.000 0.846 264 D CB 0.012 40.743 40.800 -0.114 0.000 0.941 264 D HN 0.334 nan 8.370 nan 0.000 0.456 265 E N -0.157 119.952 120.200 -0.150 0.000 2.204 265 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 265 E C 1.859 178.386 176.600 -0.121 0.000 0.990 265 E CA 0.819 57.147 56.400 -0.121 0.000 0.821 265 E CB 0.046 29.681 29.700 -0.109 0.000 0.750 265 E HN 0.190 nan 8.360 nan 0.000 0.477 266 R N -0.009 120.376 120.500 -0.191 0.000 2.115 266 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 266 R C 2.109 178.318 176.300 -0.151 0.000 1.100 266 R CA 0.619 56.612 56.100 -0.177 0.000 0.980 266 R CB -0.420 29.633 30.300 -0.411 0.000 0.875 266 R HN 0.297 nan 8.270 nan 0.000 0.445 267 I N 1.132 121.588 120.570 -0.190 0.000 2.202 267 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 267 I C 2.430 178.515 176.117 -0.053 0.000 1.091 267 I CA 1.154 62.386 61.300 -0.113 0.000 1.368 267 I CB -0.813 37.117 38.000 -0.117 0.000 1.058 267 I HN 0.156 nan 8.210 nan 0.000 0.410 268 K N 0.976 121.340 120.400 -0.060 0.000 2.026 268 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 268 K C 2.150 178.744 176.600 -0.009 0.000 1.048 268 K CA 1.450 57.715 56.287 -0.036 0.000 0.929 268 K CB 0.012 32.482 32.500 -0.050 0.000 0.713 268 K HN 0.335 nan 8.250 nan 0.000 0.439 269 Q N -0.281 119.518 119.800 -0.002 0.000 2.084 269 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 269 Q C 2.092 178.142 176.000 0.084 0.000 0.978 269 Q CA 1.534 57.365 55.803 0.047 0.000 0.844 269 Q CB -0.158 28.626 28.738 0.077 0.000 0.898 269 Q HN 0.419 nan 8.270 nan 0.000 0.426 270 A N 1.453 124.319 122.820 0.078 0.000 1.933 270 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 270 A C 1.997 179.629 177.584 0.080 0.000 1.175 270 A CA 1.654 53.750 52.037 0.098 0.000 0.628 270 A CB -0.468 18.588 19.000 0.094 0.000 0.814 270 A HN 0.235 nan 8.150 nan 0.000 0.444 271 K N -0.459 119.971 120.400 0.050 0.000 2.032 271 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 271 K C 2.229 178.859 176.600 0.049 0.000 1.048 271 K CA 1.886 58.198 56.287 0.042 0.000 0.927 271 K CB -0.213 32.298 32.500 0.019 0.000 0.712 271 K HN 0.664 nan 8.250 nan 0.000 0.441 272 Q N -0.234 119.595 119.800 0.049 0.000 2.079 272 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 272 Q C 2.420 178.467 176.000 0.079 0.000 0.974 272 Q CA 1.430 57.262 55.803 0.048 0.000 0.840 272 Q CB -0.217 28.542 28.738 0.034 0.000 0.898 272 Q HN 0.436 nan 8.270 nan 0.000 0.430 273 C N 0.423 119.794 119.300 0.119 0.000 2.425 273 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 273 C C 2.828 177.905 174.990 0.145 0.000 1.280 273 C CA 0.943 60.072 59.018 0.184 0.000 1.744 273 C CB -0.993 26.885 27.740 0.230 0.000 1.989 273 C HN 0.606 nan 8.230 nan 0.000 0.491 274 A N 0.008 122.893 122.820 0.108 0.000 1.933 274 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 274 A C 1.978 179.606 177.584 0.072 0.000 1.175 274 A CA 1.941 54.031 52.037 0.090 0.000 0.628 274 A CB -0.631 18.419 19.000 0.084 0.000 0.814 274 A HN 0.770 nan 8.150 nan 0.000 0.444 275 E N -0.340 119.898 120.200 0.064 0.000 2.072 275 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 275 E C 1.847 178.478 176.600 0.051 0.000 0.985 275 E CA 1.169 57.598 56.400 0.048 0.000 0.801 275 E CB -0.249 29.472 29.700 0.036 0.000 0.750 275 E HN 0.701 nan 8.360 nan 0.000 0.452 276 I N 0.650 121.264 120.570 0.073 0.000 2.202 276 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 276 I C 2.152 178.325 176.117 0.093 0.000 1.091 276 I CA 1.116 62.467 61.300 0.086 0.000 1.368 276 I CB -0.073 38.002 38.000 0.125 0.000 1.058 276 I HN 0.112 nan 8.210 nan 0.000 0.410 277 L N -0.367 120.914 121.223 0.097 0.000 2.249 277 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 277 L C 1.695 178.560 176.870 -0.007 0.000 1.090 277 L CA 0.527 55.390 54.840 0.039 0.000 0.802 277 L CB -0.874 41.188 42.059 0.006 0.000 0.947 277 L HN 0.474 nan 8.230 nan 0.000 0.453 278 G N 0.959 109.766 108.800 0.011 0.000 2.611 278 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.301 278 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.301 278 G C 0.623 175.483 174.900 -0.067 0.000 1.233 278 G CA 0.634 45.731 45.100 -0.006 0.000 0.993 278 G HN 0.385 nan 8.290 nan 0.000 0.553 279 E N 0.564 120.682 120.200 -0.136 0.000 2.409 279 E HA -0.048 4.302 4.350 -0.000 0.000 0.198 279 E C 2.456 178.728 176.600 -0.548 0.000 1.024 279 E CA 0.642 56.803 56.400 -0.398 0.000 0.861 279 E CB -0.052 29.464 29.700 -0.306 0.000 0.788 279 E HN 0.533 nan 8.360 nan 0.000 0.521 280 Q N 0.273 119.910 119.800 -0.272 0.000 2.500 280 Q HA -0.103 4.237 4.340 -0.000 0.000 0.213 280 Q C 2.014 177.883 176.000 -0.219 0.000 0.974 280 Q CA 0.376 56.038 55.803 -0.234 0.000 0.918 280 Q CB 0.216 28.855 28.738 -0.166 0.000 0.980 280 Q HN 0.214 nan 8.270 nan 0.000 0.505 281 V N 0.321 120.142 119.914 -0.155 0.000 2.380 281 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 281 V C 1.571 177.760 176.094 0.159 0.000 1.063 281 V CA 2.261 64.568 62.300 0.012 0.000 1.055 281 V CB -0.485 31.428 31.823 0.150 0.000 0.657 281 V HN 0.570 nan 8.190 nan 0.000 0.455 282 Y N -2.358 118.059 120.300 0.194 0.000 2.476 282 Y HA 0.297 4.847 4.550 -0.000 0.000 0.261 282 Y C 2.067 178.294 175.900 0.544 0.000 1.077 282 Y CA 0.378 58.756 58.100 0.464 0.000 1.240 282 Y CB -0.695 38.049 38.460 0.474 0.000 1.317 282 Y HN 0.104 nan 8.280 nan 0.000 0.540 283 S N -0.146 115.504 115.700 -0.084 0.000 2.481 283 S HA -0.053 4.416 4.470 -0.000 0.000 0.231 283 S C 0.987 175.738 174.600 0.252 0.000 0.996 283 S CA 1.027 59.313 58.200 0.144 0.000 0.942 283 S CB -0.210 62.918 63.200 -0.119 0.000 0.768 283 S HN 0.420 nan 8.310 nan 0.000 0.520 284 E N 0.534 120.719 120.200 -0.025 0.000 2.476 284 E HA 0.337 4.687 4.350 -0.000 0.000 0.196 284 E C -0.536 175.815 176.600 -0.415 0.000 1.029 284 E CA -0.365 55.897 56.400 -0.231 0.000 0.896 284 E CB -0.192 29.197 29.700 -0.519 0.000 1.012 284 E HN 0.515 nan 8.360 nan 0.000 0.475 285 F N 2.571 122.385 119.950 -0.228 0.000 2.496 285 F HA 0.093 4.620 4.527 -0.000 0.000 0.344 285 F C -1.255 174.238 175.800 -0.512 0.000 1.155 285 F CA -1.820 55.862 58.000 -0.530 0.000 1.302 285 F CB 0.172 38.589 39.000 -0.972 0.000 1.159 285 F HN -0.156 nan 8.300 nan 0.000 0.595 286 P HA -0.000 nan 4.420 nan 0.000 0.220 286 P C -1.100 176.167 177.300 -0.055 0.000 1.806 286 P CA -0.238 62.819 63.100 -0.072 0.000 0.976 286 P CB -0.649 31.025 31.700 -0.043 0.000 1.952 287 W N 1.441 122.821 121.300 0.133 0.000 2.231 287 W HA 0.145 4.805 4.660 -0.000 0.000 0.341 287 W C 1.114 177.671 176.519 0.063 0.000 1.298 287 W CA -0.498 56.904 57.345 0.094 0.000 1.266 287 W CB 0.206 29.730 29.460 0.107 0.000 1.172 287 W HN 0.153 nan 8.180 nan 0.000 0.568 288 I N 4.761 125.508 120.570 0.296 0.000 2.365 288 I HA -0.018 4.152 4.170 -0.000 0.000 0.291 288 I C 0.395 176.609 176.117 0.161 0.000 1.004 288 I CA 0.069 61.474 61.300 0.174 0.000 1.311 288 I CB 0.409 38.478 38.000 0.115 0.000 1.401 288 I HN 0.627 nan 8.210 nan 0.000 0.491 289 D N 3.346 123.814 120.400 0.114 0.000 3.740 289 D HA -0.312 4.327 4.640 -0.000 0.000 0.147 289 D C 0.867 177.211 176.300 0.073 0.000 0.885 289 D CA 1.986 56.033 54.000 0.078 0.000 1.051 289 D CB -0.816 40.016 40.800 0.055 0.000 0.480 289 D HN 0.685 nan 8.370 nan 0.000 0.469 290 S N -0.212 115.508 115.700 0.033 0.000 2.583 290 S HA 0.575 5.045 4.470 -0.000 0.000 0.239 290 S C 0.481 175.038 174.600 -0.071 0.000 0.966 290 S CA 0.334 58.525 58.200 -0.016 0.000 0.973 290 S CB 0.064 63.249 63.200 -0.025 0.000 0.794 290 S HN 0.758 nan 8.310 nan 0.000 0.463 291 A N 1.791 124.602 122.820 -0.015 0.000 2.531 291 A HA 0.422 4.742 4.320 -0.000 0.000 0.236 291 A C 0.295 177.583 177.584 -0.493 0.000 1.062 291 A CA 0.149 52.148 52.037 -0.063 0.000 0.760 291 A CB 0.180 19.303 19.000 0.205 0.000 0.995 291 A HN 0.636 nan 8.150 nan 0.000 0.501 292 K N 1.819 121.876 120.400 -0.571 0.000 2.395 292 K HA 0.579 4.899 4.320 -0.000 0.000 0.247 292 K C -2.581 173.542 176.600 -0.795 0.000 0.973 292 K CA -1.752 54.053 56.287 -0.804 0.000 0.828 292 K CB 1.663 33.912 32.500 -0.418 0.000 1.272 292 K HN 0.606 nan 8.250 nan 0.000 0.439 293 P HA -0.003 nan 4.420 nan 0.000 0.275 293 P C 0.927 178.115 177.300 -0.187 0.000 1.266 293 P CA -0.413 62.536 63.100 -0.252 0.000 0.793 293 P CB 0.577 32.090 31.700 -0.312 0.000 1.074 294 V N -1.465 118.403 119.914 -0.075 0.000 2.626 294 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 294 V C 1.240 177.287 176.094 -0.079 0.000 1.067 294 V CA 1.307 63.572 62.300 -0.058 0.000 1.081 294 V CB -1.389 30.422 31.823 -0.020 0.000 0.686 294 V HN 0.536 nan 8.190 nan 0.000 0.468 295 I N -4.911 115.596 120.570 -0.104 0.000 3.191 295 I HA 0.529 4.698 4.170 -0.000 0.000 0.313 295 I C 0.440 176.456 176.117 -0.167 0.000 1.193 295 I CA -0.895 60.343 61.300 -0.103 0.000 0.968 295 I CB 1.886 39.856 38.000 -0.049 0.000 1.262 295 I HN -0.238 nan 8.210 nan 0.000 0.456 296 Q N 0.582 120.302 119.800 -0.133 0.000 2.396 296 Q HA 0.134 4.473 4.340 -0.000 0.000 0.209 296 Q C -0.194 175.781 176.000 -0.041 0.000 0.906 296 Q CA 0.531 56.246 55.803 -0.147 0.000 0.927 296 Q CB 0.229 28.909 28.738 -0.096 0.000 1.069 296 Q HN 0.647 nan 8.270 nan 0.000 0.523 297 D N 1.397 121.790 120.400 -0.011 0.000 2.358 297 D HA -0.003 4.636 4.640 -0.000 0.000 0.258 297 D C 0.453 176.796 176.300 0.071 0.000 1.223 297 D CA 0.166 54.185 54.000 0.033 0.000 0.886 297 D CB 0.880 41.694 40.800 0.024 0.000 1.120 297 D HN -0.009 nan 8.370 nan 0.000 0.482 298 K N 2.812 123.279 120.400 0.112 0.000 2.057 298 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 298 K C 1.967 178.641 176.600 0.123 0.000 1.050 298 K CA 0.891 57.273 56.287 0.159 0.000 0.935 298 K CB 0.045 32.643 32.500 0.163 0.000 0.715 298 K HN 0.496 nan 8.250 nan 0.000 0.439 299 Q N 0.969 120.824 119.800 0.092 0.000 2.050 299 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 299 Q C 2.266 178.317 176.000 0.084 0.000 0.980 299 Q CA 1.616 57.469 55.803 0.082 0.000 0.840 299 Q CB 0.053 28.826 28.738 0.058 0.000 0.898 299 Q HN 0.126 nan 8.270 nan 0.000 0.424 300 Q N 0.413 120.256 119.800 0.072 0.000 2.167 300 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 300 Q C 1.954 178.005 176.000 0.085 0.000 0.970 300 Q CA 1.306 57.151 55.803 0.070 0.000 0.855 300 Q CB -0.236 28.531 28.738 0.048 0.000 0.911 300 Q HN 0.515 nan 8.270 nan 0.000 0.438 301 L N -0.596 120.682 121.223 0.093 0.000 2.046 301 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 301 L C 2.260 179.206 176.870 0.127 0.000 1.077 301 L CA 1.075 55.980 54.840 0.109 0.000 0.747 301 L CB -0.441 41.706 42.059 0.147 0.000 0.896 301 L HN 0.253 nan 8.230 nan 0.000 0.432 302 I N -0.320 120.331 120.570 0.135 0.000 2.208 302 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 302 I C 2.378 178.590 176.117 0.158 0.000 1.097 302 I CA 1.478 62.862 61.300 0.139 0.000 1.363 302 I CB -0.240 37.842 38.000 0.137 0.000 1.051 302 I HN 0.232 nan 8.210 nan 0.000 0.413 303 L N 0.193 121.512 121.223 0.161 0.000 2.141 303 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 303 L C 2.227 179.209 176.870 0.187 0.000 1.094 303 L CA 0.904 55.869 54.840 0.209 0.000 0.763 303 L CB -0.737 41.419 42.059 0.162 0.000 0.908 303 L HN 0.280 nan 8.230 nan 0.000 0.437 304 N N 0.446 119.225 118.700 0.132 0.000 2.094 304 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 304 N C 1.897 177.452 175.510 0.074 0.000 1.023 304 N CA 1.315 54.425 53.050 0.100 0.000 0.857 304 N CB -0.290 38.241 38.487 0.073 0.000 1.013 304 N HN 0.283 nan 8.380 nan 0.000 0.426 305 R N 0.079 120.626 120.500 0.078 0.000 2.193 305 R HA -0.006 4.333 4.340 -0.000 0.000 0.213 305 R C 1.389 177.702 176.300 0.022 0.000 1.055 305 R CA 1.560 57.690 56.100 0.050 0.000 0.995 305 R CB 0.118 30.462 30.300 0.073 0.000 0.893 305 R HN 0.418 nan 8.270 nan 0.000 0.459 306 T N -4.978 109.606 114.554 0.050 0.000 2.987 306 T HA 0.089 4.438 4.350 -0.000 0.000 0.248 306 T C 0.995 175.540 174.700 -0.258 0.000 0.997 306 T CA -0.349 61.721 62.100 -0.050 0.000 1.013 306 T CB -0.060 68.850 68.868 0.070 0.000 1.077 306 T HN 0.326 nan 8.240 nan 0.000 0.483 307 W N 1.581 122.897 121.300 0.027 0.000 2.518 307 W HA 0.538 5.198 4.660 -0.000 0.000 0.352 307 W C 0.362 176.895 176.519 0.023 0.000 0.952 307 W CA -0.844 56.516 57.345 0.025 0.000 1.624 307 W CB 0.935 30.414 29.460 0.033 0.000 1.135 307 W HN -0.082 nan 8.180 nan 0.000 0.540 308 R N 1.030 121.602 120.500 0.120 0.000 2.795 308 R HA 0.370 4.710 4.340 -0.000 0.000 0.275 308 R C -2.516 173.725 176.300 -0.098 0.000 0.981 308 R CA -1.873 54.252 56.100 0.040 0.000 0.917 308 R CB 1.844 32.220 30.300 0.126 0.000 1.202 308 R HN -0.367 nan 8.270 nan 0.000 0.469 309 P HA 0.228 nan 4.420 nan 0.000 0.272 309 P C -1.381 175.836 177.300 -0.139 0.000 1.230 309 P CA -0.261 62.700 63.100 -0.231 0.000 0.788 309 P CB 1.212 32.684 31.700 -0.380 0.000 0.949 310 A N 1.801 124.565 122.820 -0.094 0.000 2.540 310 A HA 0.527 4.847 4.320 -0.000 0.000 0.297 310 A C -1.685 175.874 177.584 -0.043 0.000 1.056 310 A CA -0.582 51.421 52.037 -0.056 0.000 0.700 310 A CB 0.986 19.961 19.000 -0.041 0.000 1.280 310 A HN 0.484 nan 8.150 nan 0.000 0.398 311 L N 1.545 122.749 121.223 -0.033 0.000 2.309 311 L HA 0.848 5.188 4.340 -0.000 0.000 0.282 311 L C -0.264 176.600 176.870 -0.012 0.000 1.036 311 L CA 0.501 55.330 54.840 -0.020 0.000 0.806 311 L CB 1.838 43.882 42.059 -0.025 0.000 1.220 311 L HN 0.690 nan 8.230 nan 0.000 0.429 312 T N 4.019 118.575 114.554 0.002 0.000 2.848 312 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 312 T C -0.851 173.865 174.700 0.026 0.000 0.995 312 T CA -0.441 61.664 62.100 0.008 0.000 0.970 312 T CB 1.669 70.543 68.868 0.010 0.000 0.976 312 T HN 0.316 nan 8.240 nan 0.000 0.441 313 V N 3.943 123.872 119.914 0.026 0.000 2.348 313 V HA 0.287 4.406 4.120 -0.000 0.000 0.270 313 V C 1.416 177.538 176.094 0.047 0.000 1.037 313 V CA -0.297 62.029 62.300 0.042 0.000 0.872 313 V CB 0.726 32.571 31.823 0.036 0.000 1.002 313 V HN 1.179 nan 8.190 nan 0.000 0.464 314 T N 0.563 115.156 114.554 0.064 0.000 3.023 314 T HA 0.498 4.848 4.350 -0.000 0.000 0.253 314 T C 0.652 175.402 174.700 0.083 0.000 1.038 314 T CA 0.383 62.526 62.100 0.072 0.000 0.962 314 T CB 0.615 69.534 68.868 0.084 0.000 1.018 314 T HN 0.927 nan 8.240 nan 0.000 0.521 315 G N -0.156 108.695 108.800 0.085 0.000 2.506 315 G HA2 0.672 4.632 3.960 -0.000 0.000 0.292 315 G HA3 0.672 4.632 3.960 -0.000 0.000 0.292 315 G C -2.076 172.888 174.900 0.106 0.000 1.425 315 G CA -0.386 44.770 45.100 0.092 0.000 0.788 315 G HN 0.703 nan 8.290 nan 0.000 0.490 316 A N 0.078 122.973 122.820 0.125 0.000 2.589 316 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 316 A C -1.959 175.766 177.584 0.235 0.000 1.062 316 A CA -0.650 51.508 52.037 0.202 0.000 0.686 316 A CB 2.034 21.144 19.000 0.184 0.000 1.282 316 A HN 0.532 nan 8.150 nan 0.000 0.404 317 D N -0.378 120.182 120.400 0.265 0.000 2.419 317 D HA 0.666 5.305 4.640 -0.000 0.000 0.234 317 D C 0.795 177.212 176.300 0.196 0.000 1.014 317 D CA 0.831 54.958 54.000 0.210 0.000 0.919 317 D CB 1.801 42.674 40.800 0.121 0.000 1.366 317 D HN 1.655 nan 8.370 nan 0.000 0.490 318 G N 0.063 108.923 108.800 0.100 0.000 2.159 318 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 318 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 318 G C -0.317 174.449 174.900 -0.224 0.000 0.986 318 G CA -0.422 44.625 45.100 -0.087 0.000 0.651 318 G HN 0.288 nan 8.290 nan 0.000 0.523 319 F N 1.914 121.893 119.950 0.047 0.000 2.449 319 F HA 0.577 5.104 4.527 -0.000 0.000 0.342 319 F C -1.451 174.361 175.800 0.021 0.000 1.127 319 F CA -2.254 55.765 58.000 0.033 0.000 0.975 319 F CB 1.525 40.546 39.000 0.035 0.000 1.146 319 F HN -0.113 nan 8.300 nan 0.000 0.444 320 P HA 0.322 nan 4.420 nan 0.000 0.272 320 P C -0.617 176.748 177.300 0.109 0.000 1.230 320 P CA -0.586 62.577 63.100 0.105 0.000 0.788 320 P CB 0.585 32.320 31.700 0.059 0.000 0.949 321 A N 1.626 124.489 122.820 0.072 0.000 2.520 321 A HA 0.050 4.370 4.320 -0.000 0.000 0.235 321 A C 1.579 179.185 177.584 0.037 0.000 1.065 321 A CA -0.157 51.909 52.037 0.049 0.000 0.764 321 A CB -0.543 18.479 19.000 0.036 0.000 1.002 321 A HN 0.600 nan 8.150 nan 0.000 0.502 322 I N 1.620 122.203 120.570 0.022 0.000 2.226 322 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 322 I C 2.741 178.863 176.117 0.009 0.000 1.100 322 I CA 1.769 63.076 61.300 0.012 0.000 1.374 322 I CB -0.384 37.615 38.000 -0.003 0.000 1.057 322 I HN 0.755 nan 8.210 nan 0.000 0.413 323 A N 0.267 123.092 122.820 0.009 0.000 2.019 323 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 323 A C 1.848 179.437 177.584 0.008 0.000 1.164 323 A CA 1.890 53.931 52.037 0.007 0.000 0.644 323 A CB -0.470 18.535 19.000 0.007 0.000 0.805 323 A HN 0.348 nan 8.150 nan 0.000 0.449 324 D N 0.204 120.612 120.400 0.013 0.000 2.194 324 D HA 0.156 4.796 4.640 -0.000 0.000 0.204 324 D C 1.133 177.438 176.300 0.009 0.000 0.964 324 D CA 1.055 55.063 54.000 0.013 0.000 0.846 324 D CB -0.421 40.391 40.800 0.020 0.000 0.962 324 D HN 0.420 nan 8.370 nan 0.000 0.490 325 A N 0.581 123.407 122.820 0.011 0.000 2.425 325 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 325 A C 1.100 178.680 177.584 -0.007 0.000 1.084 325 A CA 0.246 52.287 52.037 0.006 0.000 0.781 325 A CB 0.437 19.446 19.000 0.015 0.000 1.019 325 A HN 0.166 nan 8.150 nan 0.000 0.490 326 G N 0.279 109.069 108.800 -0.017 0.000 2.666 326 G HA2 0.279 4.239 3.960 -0.000 0.000 0.207 326 G HA3 0.279 4.239 3.960 -0.000 0.000 0.207 326 G C 0.367 175.243 174.900 -0.040 0.000 1.481 326 G CA -0.244 44.836 45.100 -0.033 0.000 1.071 326 G HN 0.660 nan 8.290 nan 0.000 0.572 327 N N -0.645 118.016 118.700 -0.065 0.000 2.234 327 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 327 N C 0.620 176.085 175.510 -0.076 0.000 1.151 327 N CA -0.204 52.805 53.050 -0.068 0.000 0.865 327 N CB 0.970 39.405 38.487 -0.087 0.000 1.066 327 N HN 0.114 nan 8.380 nan 0.000 0.515 331 P HA -0.016 nan 4.420 nan 0.000 0.218 331 P C 0.044 177.319 177.300 -0.041 0.000 1.152 331 P CA 0.867 63.945 63.100 -0.036 0.000 0.826 331 P CB 0.533 32.217 31.700 -0.026 0.000 0.790 332 V N -0.565 119.305 119.914 -0.073 0.000 2.760 332 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 332 V C -0.415 175.598 176.094 -0.135 0.000 1.077 332 V CA -0.432 61.828 62.300 -0.067 0.000 0.910 332 V CB 2.171 33.968 31.823 -0.044 0.000 1.008 332 V HN -0.153 nan 8.190 nan 0.000 0.424 333 T N 2.932 117.439 114.554 -0.079 0.000 2.786 333 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 333 T C -0.304 174.428 174.700 0.054 0.000 0.992 333 T CA -0.340 61.721 62.100 -0.066 0.000 0.954 333 T CB 1.331 70.223 68.868 0.040 0.000 0.934 333 T HN 0.620 nan 8.240 nan 0.000 0.440 334 S N 3.292 119.063 115.700 0.119 0.000 2.561 334 S HA 0.675 5.145 4.470 -0.000 0.000 0.303 334 S C -0.836 173.896 174.600 0.221 0.000 1.110 334 S CA -0.709 57.579 58.200 0.147 0.000 1.034 334 S CB 0.728 63.995 63.200 0.112 0.000 1.010 334 S HN 0.491 nan 8.310 nan 0.000 0.482 335 L N 2.617 123.951 121.223 0.185 0.000 2.386 335 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 335 L C -0.199 176.765 176.870 0.158 0.000 0.993 335 L CA -0.773 54.172 54.840 0.176 0.000 0.819 335 L CB 1.934 44.078 42.059 0.142 0.000 1.294 335 L HN 0.431 nan 8.230 nan 0.000 0.414 336 K N 3.697 124.181 120.400 0.138 0.000 2.248 336 K HA 0.550 4.870 4.320 -0.000 0.000 0.281 336 K C -1.264 175.414 176.600 0.131 0.000 1.054 336 K CA -0.432 55.934 56.287 0.132 0.000 0.903 336 K CB 0.710 33.276 32.500 0.111 0.000 1.077 336 K HN 0.534 nan 8.250 nan 0.000 0.474 337 L N 3.158 124.485 121.223 0.174 0.000 2.305 337 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 337 L C 0.072 177.026 176.870 0.140 0.000 1.013 337 L CA -0.558 54.376 54.840 0.155 0.000 0.819 337 L CB 1.643 43.823 42.059 0.202 0.000 1.227 337 L HN 0.632 nan 8.230 nan 0.000 0.417 341 L N 2.464 123.642 121.223 -0.075 0.000 2.342 341 L HA 0.583 4.922 4.340 -0.000 0.000 0.271 341 L C -2.180 174.615 176.870 -0.126 0.000 1.008 341 L CA -2.300 52.484 54.840 -0.094 0.000 0.818 341 L CB 2.169 44.191 42.059 -0.062 0.000 1.296 341 L HN 0.221 nan 8.230 nan 0.000 0.427 342 P HA 0.050 nan 4.420 nan 0.000 0.268 342 P C -2.108 175.051 177.300 -0.236 0.000 1.208 342 P CA -0.880 62.117 63.100 -0.172 0.000 0.777 342 P CB 0.074 31.769 31.700 -0.008 0.000 0.875 343 P HA -0.142 nan 4.420 nan 0.000 0.217 343 P C 0.879 178.078 177.300 -0.168 0.000 1.151 343 P CA 1.664 64.517 63.100 -0.410 0.000 0.849 343 P CB -0.164 31.052 31.700 -0.808 0.000 0.787 344 L N -2.600 118.589 121.223 -0.058 0.000 2.607 344 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 344 L C 0.474 177.364 176.870 0.034 0.000 1.123 344 L CA -0.247 54.614 54.840 0.035 0.000 0.890 344 L CB -0.020 42.121 42.059 0.138 0.000 1.103 344 L HN -0.243 nan 8.230 nan 0.000 0.468 345 V N 0.810 120.732 119.914 0.014 0.000 2.555 345 V HA 0.001 4.121 4.120 -0.000 0.000 0.286 345 V C 0.011 176.111 176.094 0.011 0.000 1.044 345 V CA -0.392 61.919 62.300 0.018 0.000 1.026 345 V CB 1.371 33.196 31.823 0.003 0.000 0.981 345 V HN 0.136 nan 8.190 nan 0.000 0.480 346 D N 7.389 127.801 120.400 0.020 0.000 2.343 346 D HA 0.185 4.825 4.640 -0.000 0.000 0.255 346 D C -1.205 175.105 176.300 0.018 0.000 1.187 346 D CA -1.712 52.300 54.000 0.019 0.000 0.875 346 D CB 1.596 42.409 40.800 0.022 0.000 1.136 346 D HN 0.234 nan 8.370 nan 0.000 0.469 347 P HA -0.154 nan 4.420 nan 0.000 0.220 347 P C 1.009 178.324 177.300 0.025 0.000 1.148 347 P CA 0.778 63.889 63.100 0.019 0.000 0.803 347 P CB 0.418 32.129 31.700 0.017 0.000 0.782 348 E N 0.970 121.183 120.200 0.022 0.000 2.047 348 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 348 E C 2.113 178.730 176.600 0.029 0.000 0.987 348 E CA 1.638 58.052 56.400 0.024 0.000 0.799 348 E CB -1.193 28.518 29.700 0.019 0.000 0.752 348 E HN 0.093 nan 8.360 nan 0.000 0.449 349 A N 0.794 123.631 122.820 0.028 0.000 1.902 349 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 349 A C 2.445 180.050 177.584 0.036 0.000 1.181 349 A CA 2.196 54.252 52.037 0.031 0.000 0.623 349 A CB -1.048 17.970 19.000 0.030 0.000 0.818 349 A HN 0.387 nan 8.150 nan 0.000 0.443 350 A N -0.598 122.242 122.820 0.034 0.000 1.933 350 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 350 A C 2.438 180.056 177.584 0.058 0.000 1.175 350 A CA 2.005 54.063 52.037 0.036 0.000 0.628 350 A CB -0.830 18.183 19.000 0.021 0.000 0.814 350 A HN 0.451 nan 8.150 nan 0.000 0.444 351 S N -0.313 115.427 115.700 0.067 0.000 2.359 351 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 351 S C 1.911 176.575 174.600 0.107 0.000 1.035 351 S CA 1.531 59.792 58.200 0.102 0.000 1.018 351 S CB -0.555 62.684 63.200 0.066 0.000 0.876 351 S HN 0.353 nan 8.310 nan 0.000 0.448 352 V N 2.073 122.029 119.914 0.069 0.000 2.343 352 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 352 V C 1.588 177.717 176.094 0.058 0.000 1.051 352 V CA 1.204 63.541 62.300 0.061 0.000 1.036 352 V CB -1.303 30.545 31.823 0.041 0.000 0.654 352 V HN 0.554 nan 8.190 nan 0.000 0.451 356 K N 1.153 121.584 120.400 0.052 0.000 2.025 356 K HA 0.023 4.342 4.320 -0.000 0.000 0.207 356 K C 1.951 178.551 176.600 -0.002 0.000 1.049 356 K CA 1.420 57.722 56.287 0.025 0.000 0.933 356 K CB -0.090 32.423 32.500 0.022 0.000 0.714 356 K HN 0.160 nan 8.250 nan 0.000 0.438 357 A N 1.259 124.067 122.820 -0.021 0.000 1.902 357 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 357 A C 2.087 179.631 177.584 -0.065 0.000 1.181 357 A CA 1.285 53.296 52.037 -0.043 0.000 0.623 357 A CB -0.520 18.446 19.000 -0.056 0.000 0.818 357 A HN 0.339 nan 8.150 nan 0.000 0.443 358 L N -0.569 120.596 121.223 -0.097 0.000 2.240 358 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 358 L C 2.649 179.493 176.870 -0.045 0.000 1.106 358 L CA 1.593 56.362 54.840 -0.120 0.000 0.793 358 L CB -0.227 41.675 42.059 -0.261 0.000 0.927 358 L HN 0.667 nan 8.230 nan 0.000 0.446 359 T N -3.993 110.557 114.554 -0.006 0.000 2.990 359 T HA 0.020 4.369 4.350 -0.000 0.000 0.249 359 T C 0.854 175.558 174.700 0.007 0.000 1.039 359 T CA -0.479 61.633 62.100 0.020 0.000 1.036 359 T CB -0.037 68.864 68.868 0.055 0.000 0.994 359 T HN 0.329 nan 8.240 nan 0.000 0.489 360 Q N 1.908 121.706 119.800 -0.002 0.000 2.392 360 Q HA 0.191 4.531 4.340 -0.000 0.000 0.262 360 Q C -0.633 175.356 176.000 -0.018 0.000 1.003 360 Q CA -0.501 55.298 55.803 -0.006 0.000 0.888 360 Q CB 0.006 28.740 28.738 -0.006 0.000 1.260 360 Q HN 0.226 nan 8.270 nan 0.000 0.435 361 N N 0.701 119.390 118.700 -0.019 0.000 2.696 361 N HA -0.109 4.631 4.740 -0.000 0.000 0.256 361 N C -2.388 173.094 175.510 -0.047 0.000 1.031 361 N CA 0.864 53.894 53.050 -0.032 0.000 0.730 361 N CB -1.323 37.141 38.487 -0.039 0.000 0.894 361 N HN 0.645 nan 8.380 nan 0.000 0.544 362 P HA 0.142 nan 4.420 nan 0.000 0.264 362 P C -2.418 174.837 177.300 -0.075 0.000 1.193 362 P CA -0.712 62.367 63.100 -0.034 0.000 0.763 362 P CB 0.046 31.745 31.700 -0.001 0.000 0.810 363 P HA -0.060 nan 4.420 nan 0.000 0.261 363 P C -0.424 176.752 177.300 -0.206 0.000 1.183 363 P CA 0.570 63.474 63.100 -0.327 0.000 0.761 363 P CB -0.384 31.149 31.700 -0.278 0.000 0.785 364 Y N 1.675 121.978 120.300 0.005 0.000 4.409 364 Y HA -0.300 4.250 4.550 -0.000 0.000 0.228 364 Y C 0.828 176.732 175.900 0.007 0.000 1.108 364 Y CA 0.661 58.765 58.100 0.007 0.000 1.955 364 Y CB -3.152 35.314 38.460 0.009 0.000 1.615 364 Y HN 0.470 nan 8.280 nan 0.000 0.665 365 N N -2.609 116.135 118.700 0.073 0.000 2.725 365 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 365 N C 0.464 176.017 175.510 0.072 0.000 1.103 365 N CA 0.897 53.981 53.050 0.057 0.000 0.707 365 N CB -1.090 37.429 38.487 0.053 0.000 1.043 365 N HN 0.845 nan 8.380 nan 0.000 0.553 366 A N 0.331 123.206 122.820 0.092 0.000 2.507 366 A HA 0.109 4.429 4.320 -0.000 0.000 0.235 366 A C 0.871 178.485 177.584 0.051 0.000 1.070 366 A CA 0.169 52.255 52.037 0.082 0.000 0.768 366 A CB 0.349 19.407 19.000 0.096 0.000 1.011 366 A HN 0.300 nan 8.150 nan 0.000 0.502 367 K N 1.590 122.016 120.400 0.045 0.000 2.310 367 K HA 0.454 4.773 4.320 -0.000 0.000 0.290 367 K C -1.324 175.300 176.600 0.040 0.000 1.077 367 K CA -0.145 56.164 56.287 0.037 0.000 0.922 367 K CB 0.238 32.757 32.500 0.031 0.000 1.057 367 K HN 0.410 nan 8.250 nan 0.000 0.479 368 V N 4.422 124.361 119.914 0.041 0.000 2.588 368 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 368 V C -0.686 175.446 176.094 0.063 0.000 1.042 368 V CA -0.905 61.425 62.300 0.050 0.000 0.877 368 V CB 1.960 33.807 31.823 0.040 0.000 0.996 368 V HN 0.831 nan 8.190 nan 0.000 0.425 369 D N 2.583 123.034 120.400 0.085 0.000 2.732 369 D HA 0.485 5.125 4.640 -0.000 0.000 0.229 369 D C -1.590 174.826 176.300 0.193 0.000 1.152 369 D CA -0.245 53.817 54.000 0.105 0.000 0.854 369 D CB 3.136 43.973 40.800 0.061 0.000 1.590 369 D HN 0.395 nan 8.370 nan 0.000 0.468 370 F N 1.388 121.343 119.950 0.008 0.000 2.577 370 F HA 0.240 4.767 4.527 -0.000 0.000 0.344 370 F C -0.748 175.057 175.800 0.009 0.000 1.145 370 F CA -0.712 57.294 58.000 0.009 0.000 0.996 370 F CB 1.256 40.259 39.000 0.006 0.000 1.248 370 F HN -0.022 nan 8.300 nan 0.000 0.447 371 K N 7.724 127.839 120.400 -0.475 0.000 2.316 371 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 371 K C -0.483 175.782 176.600 -0.558 0.000 1.025 371 K CA -0.357 55.705 56.287 -0.375 0.000 0.896 371 K CB 0.531 32.921 32.500 -0.183 0.000 1.124 371 K HN 0.723 nan 8.250 nan 0.000 0.451 372 I N 4.019 124.307 120.570 -0.470 0.000 2.529 372 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 372 I C 1.146 177.146 176.117 -0.195 0.000 1.082 372 I CA -0.025 61.057 61.300 -0.364 0.000 1.406 372 I CB 1.268 39.135 38.000 -0.221 0.000 1.405 372 I HN 0.601 nan 8.210 nan 0.000 0.548 373 Q N 3.764 123.475 119.800 -0.148 0.000 2.332 373 Q HA 0.117 4.457 4.340 -0.000 0.000 0.263 373 Q C 1.204 177.166 176.000 -0.064 0.000 0.979 373 Q CA 0.788 56.537 55.803 -0.089 0.000 0.885 373 Q CB 0.449 29.146 28.738 -0.068 0.000 1.218 373 Q HN 0.850 nan 8.270 nan 0.000 0.405 374 N N 1.584 120.252 118.700 -0.053 0.000 2.707 374 N HA -0.335 4.405 4.740 -0.000 0.000 0.245 374 N C 1.151 176.655 175.510 -0.010 0.000 1.103 374 N CA 1.810 54.842 53.050 -0.030 0.000 0.882 374 N CB -2.085 36.389 38.487 -0.021 0.000 1.160 374 N HN 1.261 nan 8.380 nan 0.000 0.587 375 G N -3.276 105.513 108.800 -0.018 0.000 2.253 375 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 375 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 375 G C 0.776 175.679 174.900 0.006 0.000 0.998 375 G CA 1.060 46.157 45.100 -0.004 0.000 0.621 375 G HN 2.929 nan 8.290 nan 0.000 0.524 376 G N -1.641 107.163 108.800 0.007 0.000 2.498 376 G HA2 0.407 4.367 3.960 -0.000 0.000 0.651 376 G HA3 0.407 4.367 3.960 -0.000 0.000 0.651 376 G C -0.347 174.566 174.900 0.022 0.000 1.284 376 G CA 0.636 45.743 45.100 0.013 0.000 0.950 376 G HN 1.824 nan 8.290 nan 0.000 0.511 377 S N -0.959 114.754 115.700 0.022 0.000 2.532 377 S HA 0.683 5.152 4.470 -0.000 0.000 0.301 377 S C 0.134 174.745 174.600 0.020 0.000 1.083 377 S CA -0.274 57.942 58.200 0.027 0.000 1.025 377 S CB 1.399 64.619 63.200 0.033 0.000 1.056 377 S HN 0.800 nan 8.310 nan 0.000 0.494 378 K N 2.076 122.491 120.400 0.025 0.000 2.154 378 K HA 0.532 4.852 4.320 -0.000 0.000 0.264 378 K C 0.768 177.385 176.600 0.027 0.000 1.008 378 K CA -0.391 55.908 56.287 0.020 0.000 0.937 378 K CB 0.533 33.049 32.500 0.027 0.000 1.002 378 K HN 0.716 nan 8.250 nan 0.000 0.469 379 G N 1.612 110.416 108.800 0.007 0.000 2.489 379 G HA2 0.205 4.165 3.960 -0.000 0.000 0.271 379 G HA3 0.205 4.165 3.960 -0.000 0.000 0.271 379 G C -1.593 173.366 174.900 0.099 0.000 1.427 379 G CA -0.444 44.666 45.100 0.016 0.000 1.057 379 G HN 0.781 nan 8.290 nan 0.000 0.532 380 W N -0.361 120.841 121.300 -0.163 0.000 3.372 380 W HA 0.562 5.221 4.660 -0.000 0.000 0.315 380 W C -1.557 174.862 176.519 -0.167 0.000 1.223 380 W CA -0.945 56.303 57.345 -0.162 0.000 1.202 380 W CB 1.714 31.061 29.460 -0.188 0.000 1.367 380 W HN 0.543 nan 8.180 nan 0.000 0.531 381 N N 3.570 121.743 118.700 -0.877 0.000 2.296 381 N HA 0.686 5.426 4.740 -0.000 0.000 0.294 381 N C -0.739 173.891 175.510 -1.468 0.000 1.033 381 N CA -0.379 52.152 53.050 -0.865 0.000 0.839 381 N CB 2.102 40.451 38.487 -0.230 0.000 1.395 381 N HN 0.647 nan 8.380 nan 0.000 0.479 382 A N 3.773 125.764 122.820 -1.381 0.000 2.498 382 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 382 A C -1.886 175.462 177.584 -0.393 0.000 1.068 382 A CA -0.572 50.890 52.037 -0.959 0.000 0.766 382 A CB -0.514 18.305 19.000 -0.301 0.000 1.003 382 A HN 0.687 nan 8.150 nan 0.000 0.497 383 P HA 0.213 nan 4.420 nan 0.000 0.275 383 P C -0.213 177.094 177.300 0.011 0.000 1.266 383 P CA -0.661 62.429 63.100 -0.015 0.000 0.793 383 P CB 0.371 32.152 31.700 0.135 0.000 1.074 384 L N 0.706 121.939 121.223 0.017 0.000 2.601 384 L HA -0.033 4.307 4.340 -0.000 0.000 0.277 384 L C 0.143 177.029 176.870 0.027 0.000 1.219 384 L CA 0.085 54.930 54.840 0.008 0.000 0.915 384 L CB -1.001 41.065 42.059 0.011 0.000 1.160 384 L HN 0.212 nan 8.230 nan 0.000 0.494 385 L N 5.630 126.850 121.223 -0.004 0.000 2.418 385 L HA 0.271 4.611 4.340 -0.000 0.000 0.274 385 L C 0.410 177.254 176.870 -0.043 0.000 1.135 385 L CA 0.378 55.209 54.840 -0.015 0.000 0.870 385 L CB 0.497 42.525 42.059 -0.052 0.000 1.154 385 L HN 0.860 nan 8.230 nan 0.000 0.462 386 S N 2.390 118.049 115.700 -0.068 0.000 2.562 386 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 386 S C 0.797 175.310 174.600 -0.144 0.000 1.333 386 S CA -0.432 57.725 58.200 -0.071 0.000 1.052 386 S CB 0.596 63.758 63.200 -0.065 0.000 0.884 386 S HN 0.712 nan 8.310 nan 0.000 0.506 387 D N 1.931 122.315 120.400 -0.027 0.000 2.133 387 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 387 D C 1.797 178.100 176.300 0.006 0.000 0.997 387 D CA 1.693 55.690 54.000 -0.005 0.000 0.840 387 D CB -0.310 40.522 40.800 0.053 0.000 0.947 387 D HN 0.928 nan 8.370 nan 0.000 0.452 388 W N 1.078 122.400 121.300 0.037 0.000 2.363 388 W HA -0.109 4.551 4.660 -0.001 0.000 0.296 388 W C 1.619 178.191 176.519 0.090 0.000 1.212 388 W CA 0.148 57.517 57.345 0.040 0.000 1.260 388 W CB -1.028 28.426 29.460 -0.010 0.000 1.131 388 W HN -0.028 nan 8.180 nan 0.000 0.530 389 L N 2.619 123.139 121.223 -1.171 0.000 2.131 389 L HA 0.180 4.520 4.340 -0.000 0.000 0.206 389 L C 2.773 179.452 176.870 -0.318 0.000 1.087 389 L CA 2.660 56.846 54.840 -1.090 0.000 0.767 389 L CB -1.292 40.033 42.059 -1.223 0.000 0.917 389 L HN 0.010 nan 8.230 nan 0.000 0.441 390 A N -0.258 122.443 122.820 -0.198 0.000 1.908 390 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 390 A C 2.339 179.938 177.584 0.025 0.000 1.181 390 A CA 2.153 54.170 52.037 -0.032 0.000 0.627 390 A CB -0.521 18.439 19.000 -0.066 0.000 0.818 390 A HN 0.505 nan 8.150 nan 0.000 0.445 391 K N -0.544 119.877 120.400 0.034 0.000 2.057 391 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 391 K C 2.368 179.066 176.600 0.162 0.000 1.050 391 K CA 1.085 57.433 56.287 0.101 0.000 0.935 391 K CB -0.325 32.256 32.500 0.136 0.000 0.715 391 K HN 0.442 nan 8.250 nan 0.000 0.439 392 A N 1.565 124.512 122.820 0.212 0.000 1.902 392 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 392 A C 2.381 180.108 177.584 0.239 0.000 1.181 392 A CA 1.871 54.124 52.037 0.361 0.000 0.623 392 A CB -0.709 18.557 19.000 0.443 0.000 0.818 392 A HN 0.335 nan 8.150 nan 0.000 0.443 393 A N -0.833 122.067 122.820 0.132 0.000 1.902 393 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 393 A C 2.498 180.103 177.584 0.036 0.000 1.181 393 A CA 2.202 54.289 52.037 0.084 0.000 0.623 393 A CB -0.974 18.065 19.000 0.064 0.000 0.818 393 A HN 0.584 nan 8.150 nan 0.000 0.443 394 S N -0.471 115.259 115.700 0.049 0.000 2.356 394 S HA -0.205 4.264 4.470 -0.000 0.000 0.223 394 S C 1.909 176.487 174.600 -0.037 0.000 1.032 394 S CA 1.733 59.942 58.200 0.014 0.000 1.005 394 S CB -0.387 62.834 63.200 0.035 0.000 0.867 394 S HN 0.650 nan 8.310 nan 0.000 0.449 395 E N 0.713 120.894 120.200 -0.031 0.000 2.077 395 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 395 E C 2.411 178.745 176.600 -0.443 0.000 0.989 395 E CA 1.079 57.398 56.400 -0.134 0.000 0.800 395 E CB -0.331 29.400 29.700 0.051 0.000 0.746 395 E HN 0.635 nan 8.360 nan 0.000 0.452 396 A N 1.076 123.587 122.820 -0.514 0.000 1.877 396 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 396 A C 1.789 179.292 177.584 -0.136 0.000 1.186 396 A CA 0.839 52.575 52.037 -0.501 0.000 0.620 396 A CB -0.394 18.569 19.000 -0.062 0.000 0.822 396 A HN 0.195 nan 8.150 nan 0.000 0.443 400 Y N -0.120 120.052 120.300 -0.214 0.000 2.509 400 Y HA 0.433 4.983 4.550 -0.000 0.000 0.270 400 Y C 1.497 177.102 175.900 -0.492 0.000 1.103 400 Y CA -0.141 57.708 58.100 -0.419 0.000 1.278 400 Y CB 0.071 38.264 38.460 -0.445 0.000 1.087 400 Y HN 0.341 nan 8.280 nan 0.000 0.542 401 Y N -1.131 119.152 120.300 -0.028 0.000 2.444 401 Y HA 0.182 4.732 4.550 -0.000 0.000 0.252 401 Y C 0.597 176.463 175.900 -0.058 0.000 1.091 401 Y CA -0.304 57.778 58.100 -0.030 0.000 1.276 401 Y CB 0.426 38.873 38.460 -0.020 0.000 1.170 401 Y HN -0.050 nan 8.280 nan 0.000 0.517 402 D N 1.027 121.454 120.400 0.044 0.000 2.837 402 D HA -0.215 4.425 4.640 -0.000 0.000 0.230 402 D C -0.576 175.730 176.300 0.010 0.000 1.152 402 D CA 0.963 54.961 54.000 -0.003 0.000 0.736 402 D CB -0.790 40.002 40.800 -0.014 0.000 1.084 402 D HN 0.365 nan 8.370 nan 0.000 0.429 403 K N -0.412 120.000 120.400 0.019 0.000 2.508 403 K HA 0.498 4.817 4.320 -0.000 0.000 0.260 403 K C -2.641 173.915 176.600 -0.075 0.000 0.949 403 K CA -1.883 54.384 56.287 -0.034 0.000 0.834 403 K CB 2.289 34.757 32.500 -0.053 0.000 1.365 403 K HN -0.168 nan 8.250 nan 0.000 0.437 404 P HA 0.019 nan 4.420 nan 0.000 0.269 404 P C -0.863 176.318 177.300 -0.198 0.000 1.215 404 P CA -0.302 62.733 63.100 -0.108 0.000 0.780 404 P CB 0.446 32.096 31.700 -0.083 0.000 0.898 405 A N 1.620 124.340 122.820 -0.167 0.000 2.498 405 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 405 A C 0.376 177.752 177.584 -0.347 0.000 1.068 405 A CA 0.314 52.177 52.037 -0.291 0.000 0.766 405 A CB -0.567 18.322 19.000 -0.185 0.000 1.003 405 A HN 0.635 nan 8.150 nan 0.000 0.497 406 A N 1.442 123.844 122.820 -0.697 0.000 2.374 406 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 406 A C -0.955 176.284 177.584 -0.576 0.000 1.094 406 A CA -0.427 51.196 52.037 -0.691 0.000 0.765 406 A CB 0.701 18.808 19.000 -1.488 0.000 1.268 406 A HN 0.760 nan 8.150 nan 0.000 0.438 410 E N -0.182 120.049 120.200 0.052 0.000 2.187 410 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 410 E C 1.110 177.696 176.600 -0.022 0.000 0.896 410 E CA -0.076 56.331 56.400 0.012 0.000 0.766 410 E CB 1.413 31.133 29.700 0.032 0.000 1.142 410 E HN 0.659 nan 8.360 nan 0.000 0.408 411 G N 2.895 111.679 108.800 -0.028 0.000 2.511 411 G HA2 0.075 4.035 3.960 -0.000 0.000 0.217 411 G HA3 0.075 4.035 3.960 -0.000 0.000 0.217 411 G C 0.734 175.611 174.900 -0.037 0.000 1.133 411 G CA 0.360 45.439 45.100 -0.035 0.000 0.792 411 G HN 0.575 nan 8.290 nan 0.000 0.539 412 G N -0.862 107.919 108.800 -0.031 0.000 2.508 412 G HA2 0.459 4.418 3.960 -0.000 0.000 0.278 412 G HA3 0.459 4.418 3.960 -0.000 0.000 0.278 412 G C -0.784 174.116 174.900 -0.001 0.000 1.389 412 G CA -0.058 45.032 45.100 -0.018 0.000 1.050 412 G HN 0.121 nan 8.290 nan 0.000 0.522 413 T N 0.185 114.753 114.554 0.024 0.000 2.928 413 T HA 0.485 4.834 4.350 -0.000 0.000 0.296 413 T C -0.530 174.202 174.700 0.054 0.000 1.000 413 T CA -0.069 62.050 62.100 0.031 0.000 0.989 413 T CB 1.187 70.072 68.868 0.028 0.000 1.005 413 T HN 0.324 nan 8.240 nan 0.000 0.442 414 I N 4.901 125.500 120.570 0.049 0.000 2.537 414 I HA 0.259 4.429 4.170 -0.000 0.000 0.276 414 I C -1.816 174.335 176.117 0.058 0.000 1.063 414 I CA -2.299 59.049 61.300 0.080 0.000 1.144 414 I CB 2.128 40.186 38.000 0.098 0.000 1.252 414 I HN 0.374 nan 8.210 nan 0.000 0.480 415 P HA -0.183 nan 4.420 nan 0.000 0.216 415 P C 0.669 178.029 177.300 0.099 0.000 1.150 415 P CA 1.186 64.329 63.100 0.072 0.000 0.843 415 P CB 0.134 31.876 31.700 0.071 0.000 0.787 421 G N 0.358 109.356 108.800 0.330 0.000 2.408 421 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.217 421 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.217 421 G C 1.135 176.166 174.900 0.219 0.000 1.150 421 G CA 1.088 46.438 45.100 0.417 0.000 0.776 421 G HN 0.385 nan 8.290 nan 0.000 0.542 422 E N -0.324 119.942 120.200 0.110 0.000 2.072 422 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 422 E C 2.416 178.981 176.600 -0.059 0.000 0.982 422 E CA 0.851 57.268 56.400 0.029 0.000 0.803 422 E CB -0.104 29.601 29.700 0.009 0.000 0.755 422 E HN 0.538 nan 8.360 nan 0.000 0.453 423 Q N -0.351 119.337 119.800 -0.186 0.000 2.172 423 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 423 Q C -0.216 175.381 176.000 -0.672 0.000 0.964 423 Q CA 0.860 56.340 55.803 -0.537 0.000 0.855 423 Q CB 0.328 28.546 28.738 -0.868 0.000 0.918 423 Q HN 0.100 nan 8.270 nan 0.000 0.444 424 F N 0.356 120.361 119.950 0.091 0.000 2.531 424 F HA 0.332 4.859 4.527 -0.000 0.000 0.333 424 F C -1.903 173.984 175.800 0.145 0.000 1.292 424 F CA -2.421 55.635 58.000 0.093 0.000 1.184 424 F CB 1.468 40.499 39.000 0.052 0.000 1.426 424 F HN 0.037 nan 8.300 nan 0.000 0.559 425 P HA -0.147 nan 4.420 nan 0.000 0.225 425 P C 0.977 178.409 177.300 0.221 0.000 1.148 425 P CA 1.128 64.354 63.100 0.210 0.000 0.779 425 P CB 0.438 32.215 31.700 0.128 0.000 0.780 426 K N -0.510 120.024 120.400 0.222 0.000 2.404 426 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 426 K C 1.106 177.833 176.600 0.211 0.000 1.023 426 K CA -0.309 56.094 56.287 0.193 0.000 1.094 426 K CB -0.229 32.362 32.500 0.153 0.000 0.841 426 K HN 0.060 nan 8.250 nan 0.000 0.523 427 A N 1.856 124.816 122.820 0.235 0.000 2.445 427 A HA 0.114 4.434 4.320 -0.000 0.000 0.242 427 A C 0.329 178.049 177.584 0.227 0.000 1.075 427 A CA -0.044 52.075 52.037 0.136 0.000 0.777 427 A CB 0.330 19.301 19.000 -0.047 0.000 1.013 427 A HN 0.084 nan 8.150 nan 0.000 0.493 428 Q N -0.054 119.857 119.800 0.185 0.000 2.221 428 Q HA 0.641 4.981 4.340 -0.000 0.000 0.242 428 Q C -1.257 174.823 176.000 0.133 0.000 0.940 428 Q CA 0.097 56.069 55.803 0.283 0.000 0.896 428 Q CB 1.363 30.277 28.738 0.293 0.000 1.226 428 Q HN 0.630 nan 8.270 nan 0.000 0.463 432 T N 2.912 117.543 114.554 0.129 0.000 2.645 432 T HA 0.973 5.323 4.350 -0.000 0.000 0.300 432 T C -0.699 174.098 174.700 0.161 0.000 1.210 432 T CA 0.112 62.297 62.100 0.140 0.000 1.034 432 T CB 2.291 71.243 68.868 0.140 0.000 1.537 432 T HN 1.125 nan 8.240 nan 0.000 0.492 433 G N -0.765 108.136 108.800 0.168 0.000 2.323 433 G HA2 0.393 4.352 3.960 -0.000 0.000 0.291 433 G HA3 0.393 4.352 3.960 -0.000 0.000 0.291 433 G C -0.115 174.839 174.900 0.089 0.000 1.278 433 G CA 0.345 45.561 45.100 0.193 0.000 0.860 433 G HN 1.595 nan 8.290 nan 0.000 0.504 434 V N -1.937 117.992 119.914 0.024 0.000 3.346 434 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 434 V C 0.647 176.721 176.094 -0.032 0.000 1.457 434 V CA 0.032 62.304 62.300 -0.047 0.000 1.069 434 V CB -0.066 31.597 31.823 -0.267 0.000 0.944 434 V HN 0.466 nan 8.190 nan 0.000 0.449 435 L N 3.061 124.232 121.223 -0.086 0.000 2.391 435 L HA 0.617 4.957 4.340 -0.000 0.000 0.249 435 L C 1.196 177.900 176.870 -0.276 0.000 1.308 435 L CA 0.299 55.046 54.840 -0.154 0.000 1.209 435 L CB -0.487 41.492 42.059 -0.133 0.000 1.401 435 L HN 0.426 nan 8.230 nan 0.000 0.416 436 G N 1.702 110.316 108.800 -0.309 0.000 2.531 436 G HA2 0.419 4.379 3.960 -0.000 0.000 0.281 436 G HA3 0.419 4.379 3.960 -0.000 0.000 0.281 436 G C -2.617 172.031 174.900 -0.421 0.000 1.382 436 G CA -1.355 43.345 45.100 -0.667 0.000 1.045 436 G HN 0.188 nan 8.290 nan 0.000 0.533 437 P HA 0.071 nan 4.420 nan 0.000 0.262 437 P C -0.211 177.024 177.300 -0.108 0.000 1.182 437 P CA 0.605 63.460 63.100 -0.408 0.000 0.761 437 P CB 0.164 31.654 31.700 -0.350 0.000 0.795 438 H N 0.065 119.070 119.070 -0.110 0.000 3.641 438 H HA -0.174 4.382 4.556 -0.000 0.000 0.193 438 H C 1.445 176.553 175.328 -0.366 0.000 1.013 438 H CA 1.460 57.478 56.048 -0.050 0.000 1.212 438 H CB -2.042 27.859 29.762 0.233 0.000 1.089 438 H HN 0.564 nan 8.280 nan 0.000 0.339 439 S N 0.655 116.022 115.700 -0.554 0.000 2.419 439 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 439 S C 1.096 175.312 174.600 -0.641 0.000 1.016 439 S CA 1.074 58.625 58.200 -1.081 0.000 0.974 439 S CB 0.045 62.863 63.200 -0.637 0.000 0.786 439 S HN 0.510 nan 8.310 nan 0.000 0.492 440 N N 1.262 119.736 118.700 -0.376 0.000 2.754 440 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 440 N C -0.034 175.369 175.510 -0.179 0.000 1.093 440 N CA 0.805 53.703 53.050 -0.253 0.000 0.699 440 N CB -1.935 36.410 38.487 -0.237 0.000 1.016 440 N HN 0.853 nan 8.380 nan 0.000 0.552 441 A N -0.514 122.213 122.820 -0.155 0.000 2.540 441 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 441 A C 1.011 178.634 177.584 0.065 0.000 1.061 441 A CA 1.128 53.153 52.037 -0.020 0.000 0.758 441 A CB -0.167 18.786 19.000 -0.078 0.000 0.991 441 A HN 0.658 nan 8.150 nan 0.000 0.502 442 H N -0.506 118.549 119.070 -0.025 0.000 3.080 442 H HA -0.212 4.344 4.556 -0.000 0.000 0.254 442 H C 0.737 176.025 175.328 -0.068 0.000 1.179 442 H CA 0.342 56.371 56.048 -0.030 0.000 1.144 442 H CB -1.522 28.237 29.762 -0.005 0.000 1.261 442 H HN 1.136 nan 8.280 nan 0.000 0.333 443 G N 0.103 108.900 108.800 -0.004 0.000 2.798 443 G HA2 0.560 4.520 3.960 -0.000 0.000 0.286 443 G HA3 0.560 4.520 3.960 -0.000 0.000 0.286 443 G C -2.848 171.849 174.900 -0.340 0.000 1.389 443 G CA -1.136 43.884 45.100 -0.134 0.000 0.894 443 G HN -0.065 nan 8.290 nan 0.000 0.488 444 P HA 0.158 nan 4.420 nan 0.000 0.274 444 P C -0.494 176.062 177.300 -1.240 0.000 1.237 444 P CA -0.149 62.165 63.100 -1.310 0.000 0.793 444 P CB 0.643 31.795 31.700 -0.913 0.000 0.977 445 N N -1.810 115.696 118.700 -1.988 0.000 2.735 445 N HA -0.191 4.548 4.740 -0.000 0.000 0.248 445 N C 0.195 175.629 175.510 -0.126 0.000 1.083 445 N CA 0.912 53.569 53.050 -0.655 0.000 0.703 445 N CB -1.713 36.614 38.487 -0.266 0.000 1.005 445 N HN 0.684 nan 8.380 nan 0.000 0.550 446 E N 0.374 120.425 120.200 -0.249 0.000 2.452 446 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 446 E C -0.248 176.390 176.600 0.063 0.000 0.987 446 E CA -0.011 56.345 56.400 -0.073 0.000 0.926 446 E CB 0.297 30.022 29.700 0.041 0.000 0.934 446 E HN 0.251 nan 8.360 nan 0.000 0.452 447 F N 2.670 122.534 119.950 -0.142 0.000 2.599 447 F HA 0.474 5.002 4.527 0.000 0.000 0.311 447 F C -1.850 173.820 175.800 -0.217 0.000 1.076 447 F CA -1.600 56.193 58.000 -0.345 0.000 0.937 447 F CB 0.700 39.164 39.000 -0.894 0.000 1.282 447 F HN 0.284 nan 8.300 nan 0.000 0.460 448 L N 4.003 125.275 121.223 0.081 0.000 2.257 448 L HA 0.379 4.719 4.340 -0.000 0.000 0.290 448 L C -0.512 176.373 176.870 0.025 0.000 1.044 448 L CA -0.206 54.640 54.840 0.009 0.000 0.810 448 L CB 0.271 42.295 42.059 -0.059 0.000 1.193 448 L HN 0.822 nan 8.230 nan 0.000 0.425 449 H N 5.973 125.005 119.070 -0.063 0.000 2.944 449 H HA 0.143 4.699 4.556 0.000 0.000 0.278 449 H C 0.690 175.830 175.328 -0.313 0.000 1.083 449 H CA 0.337 56.242 56.048 -0.239 0.000 1.479 449 H CB 0.956 30.491 29.762 -0.378 0.000 1.486 449 H HN 0.827 nan 8.280 nan 0.000 0.493 450 L N 3.254 124.292 121.223 -0.309 0.000 2.109 450 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 450 L C 1.177 177.889 176.870 -0.265 0.000 1.086 450 L CA 0.647 55.280 54.840 -0.345 0.000 0.760 450 L CB -0.196 41.685 42.059 -0.297 0.000 0.910 450 L HN 0.563 nan 8.230 nan 0.000 0.437 454 K N 0.555 120.635 120.400 -0.532 0.000 2.057 454 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 454 K C 1.873 178.419 176.600 -0.090 0.000 1.050 454 K CA 1.925 58.001 56.287 -0.353 0.000 0.935 454 K CB -0.113 32.214 32.500 -0.288 0.000 0.715 454 K HN 0.414 nan 8.250 nan 0.000 0.439 455 K N 0.558 120.918 120.400 -0.067 0.000 2.097 455 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 455 K C 2.063 178.608 176.600 -0.092 0.000 1.050 455 K CA 0.781 56.964 56.287 -0.174 0.000 0.938 455 K CB -0.107 32.063 32.500 -0.550 0.000 0.718 455 K HN -0.001 nan 8.250 nan 0.000 0.442 456 L N 1.225 122.490 121.223 0.069 0.000 2.056 456 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 456 L C 1.942 178.905 176.870 0.156 0.000 1.078 456 L CA 1.896 56.845 54.840 0.181 0.000 0.749 456 L CB -0.648 41.527 42.059 0.192 0.000 0.901 456 L HN 0.089 nan 8.230 nan 0.000 0.433 457 T N -1.003 113.638 114.554 0.144 0.000 2.788 457 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 457 T C 1.960 176.737 174.700 0.129 0.000 1.044 457 T CA 1.550 63.779 62.100 0.215 0.000 1.139 457 T CB -0.301 68.793 68.868 0.378 0.000 0.867 457 T HN 0.412 nan 8.240 nan 0.000 0.454 458 S N 0.753 116.444 115.700 -0.015 0.000 2.368 458 S HA -0.129 4.340 4.470 -0.000 0.000 0.225 458 S C 2.461 177.019 174.600 -0.069 0.000 1.030 458 S CA 0.961 59.024 58.200 -0.228 0.000 0.999 458 S CB -0.695 61.989 63.200 -0.860 0.000 0.844 458 S HN 0.592 nan 8.310 nan 0.000 0.459 459 C N 1.100 120.433 119.300 0.054 0.000 2.429 459 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 459 C C 2.677 177.858 174.990 0.318 0.000 1.262 459 C CA 0.401 59.600 59.018 0.301 0.000 1.733 459 C CB -1.318 26.601 27.740 0.299 0.000 2.010 459 C HN 0.415 nan 8.230 nan 0.000 0.483 460 V N 0.187 120.246 119.914 0.242 0.000 2.343 460 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 460 V C 2.633 178.869 176.094 0.236 0.000 1.051 460 V CA 2.431 64.865 62.300 0.224 0.000 1.036 460 V CB -0.876 31.057 31.823 0.183 0.000 0.654 460 V HN 0.634 nan 8.190 nan 0.000 0.451 461 S N -1.462 114.377 115.700 0.232 0.000 2.368 461 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 461 S C 1.969 176.746 174.600 0.296 0.000 1.030 461 S CA 1.745 60.078 58.200 0.222 0.000 0.999 461 S CB -0.405 62.924 63.200 0.215 0.000 0.844 461 S HN 0.663 nan 8.310 nan 0.000 0.459 462 Y N 1.811 122.288 120.300 0.294 0.000 2.145 462 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 462 Y C 2.220 178.310 175.900 0.316 0.000 1.145 462 Y CA 1.668 59.987 58.100 0.364 0.000 1.148 462 Y CB -0.550 38.222 38.460 0.519 0.000 0.981 462 Y HN 0.107 nan 8.280 nan 0.000 0.507 463 V N -0.186 120.054 119.914 0.544 0.000 2.407 463 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 463 V C 2.294 178.622 176.094 0.389 0.000 1.055 463 V CA 1.608 64.201 62.300 0.489 0.000 1.049 463 V CB -0.800 31.270 31.823 0.411 0.000 0.662 463 V HN 0.402 nan 8.190 nan 0.000 0.455 464 L N -0.567 120.811 121.223 0.258 0.000 2.046 464 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 464 L C 2.286 179.229 176.870 0.122 0.000 1.077 464 L CA 2.075 57.008 54.840 0.156 0.000 0.747 464 L CB -0.990 41.117 42.059 0.081 0.000 0.896 464 L HN 0.499 nan 8.230 nan 0.000 0.432 465 Y N -0.357 119.908 120.300 -0.058 0.000 2.145 465 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 465 Y C 2.592 178.371 175.900 -0.201 0.000 1.145 465 Y CA 1.916 59.872 58.100 -0.239 0.000 1.148 465 Y CB -0.571 37.486 38.460 -0.673 0.000 0.981 465 Y HN 0.213 nan 8.280 nan 0.000 0.507 466 S N 0.421 115.976 115.700 -0.242 0.000 2.370 466 S HA -0.224 4.245 4.470 -0.000 0.000 0.226 466 S C 1.784 176.236 174.600 -0.246 0.000 1.033 466 S CA 1.416 59.512 58.200 -0.173 0.000 1.011 466 S CB -0.986 62.380 63.200 0.275 0.000 0.852 466 S HN 0.609 nan 8.310 nan 0.000 0.457 467 F N 3.144 122.890 119.950 -0.339 0.000 2.120 467 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 467 F C 2.585 178.048 175.800 -0.562 0.000 1.095 467 F CA 1.641 59.200 58.000 -0.735 0.000 1.249 467 F CB -0.685 38.087 39.000 -0.379 0.000 0.995 467 F HN 0.295 nan 8.300 nan 0.000 0.480 468 S N -0.736 114.862 115.700 -0.170 0.000 2.419 468 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 468 S C 1.658 176.032 174.600 -0.378 0.000 1.016 468 S CA 1.180 59.254 58.200 -0.210 0.000 0.974 468 S CB -0.470 62.628 63.200 -0.170 0.000 0.786 468 S HN 0.552 nan 8.310 nan 0.000 0.492 469 Q N 1.336 120.838 119.800 -0.496 0.000 2.356 469 Q HA 0.211 4.551 4.340 -0.000 0.000 0.205 469 Q C 0.788 176.577 176.000 -0.351 0.000 0.901 469 Q CA 0.256 55.812 55.803 -0.411 0.000 0.938 469 Q CB 0.062 28.530 28.738 -0.451 0.000 1.081 469 Q HN 0.880 nan 8.270 nan 0.000 0.517 470 K N 0.000 120.104 120.400 -0.494 0.000 2.780 470 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 470 K CA 0.000 56.021 56.287 -0.443 0.000 0.838 470 K CB 0.000 32.019 32.500 -0.802 0.000 1.064 470 K HN 0.000 nan 8.250 nan 0.000 0.543