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 3gbe_1_A DATA FIRST_RESID 16 DATA SEQUENCE TIPKWWKEAV FYQVYPRSFK DTNGDGIGDI NGIIEKLDYL KALGIDAIWI DATA SEQUENCE NPHYDSPNTD NGYDIRDYRK IMKEYGTMED FDRLISEMKK RNMRLMIDVV DATA SEQUENCE INHTSDQNEW FVKSKSSKDN PYRGYYFWKD AKEGQAPNNY PSFFGGSAWQ DATA SEQUENCE KDEKTNQYYL HYFAKQQPDL NWDNPKVRQD LYAMLRFWLD KGVSGLRFDT DATA SEQUENCE VATYSKIPDF PNLTQQQLKN FAAEYTKGPN IHRYVNEMNK EVLSHYDIAT DATA SEQUENCE AGEIFGVPLD QSIKFFDRRR DELNIAFTFD LIRLDRDSDQ RWRRKDWKLS DATA SEQUENCE QFRQIIDNVD RTAGEYGWNA FFLDNHDNPR AVSHFGDDRP QWREPSAKAL DATA SEQUENCE ATLTLTQRAT PFIYQGSELG MTNYPFKAID EFDDIEVKGF WHDYVETGKV DATA SEQUENCE KADEFLQNVR LTSRDNSRTP FQWDGSKNAG FTSGKPWFKV NPNYQEINAV DATA SEQUENCE SQVTQPDSVF NYYRQLIKIR HDIPALTYGT YTDLDPANDS VYAYTRSLGA DATA SEQUENCE EKYLVVVNFK EQMMRYKLPD NLSIEKVIID SNSKNVVKKN DSLLELKPWQ DATA SEQUENCE SGVYKLNQ 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.598 174.700 -0.169 0.000 1.109 16 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 16 T CB 0.000 68.795 68.868 -0.121 0.000 0.612 17 I N 5.520 125.993 120.570 -0.161 0.000 2.328 17 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 17 I C -1.916 174.022 176.117 -0.299 0.000 1.012 17 I CA -2.411 58.777 61.300 -0.186 0.000 1.195 17 I CB 1.674 39.616 38.000 -0.096 0.000 1.350 17 I HN 0.283 nan 8.210 nan 0.000 0.464 18 P HA 0.158 nan 4.420 nan 0.000 0.268 18 P C -0.969 176.152 177.300 -0.298 0.000 1.205 18 P CA -0.145 62.749 63.100 -0.344 0.000 0.771 18 P CB 1.051 32.561 31.700 -0.316 0.000 0.858 19 K N 2.136 122.295 120.400 -0.402 0.000 2.527 19 K HA 0.124 4.444 4.320 -0.001 0.000 0.260 19 K C 1.280 177.585 176.600 -0.492 0.000 0.937 19 K CA -0.576 55.319 56.287 -0.653 0.000 0.826 19 K CB 1.473 33.015 32.500 -1.596 0.000 1.359 19 K HN 0.634 nan 8.250 nan 0.000 0.434 20 W N 2.820 123.958 121.300 -0.270 0.000 2.350 20 W HA -0.135 4.525 4.660 -0.001 0.000 0.289 20 W C 1.000 177.537 176.519 0.031 0.000 1.215 20 W CA 1.005 58.312 57.345 -0.064 0.000 1.236 20 W CB -0.500 28.989 29.460 0.050 0.000 1.130 20 W HN 0.761 nan 8.180 nan 0.000 0.541 21 W N 1.526 122.365 121.300 -0.769 0.000 2.800 21 W HA 0.177 4.836 4.660 -0.001 0.000 0.249 21 W C 1.394 177.811 176.519 -0.169 0.000 1.294 21 W CA 0.435 57.385 57.345 -0.658 0.000 1.402 21 W CB -1.077 27.727 29.460 -1.094 0.000 1.126 21 W HN -0.020 nan 8.180 nan 0.000 0.652 22 K N 1.152 121.267 120.400 -0.475 0.000 2.211 22 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 22 K C 1.639 178.159 176.600 -0.133 0.000 1.052 22 K CA 1.062 57.046 56.287 -0.504 0.000 0.973 22 K CB -0.013 31.692 32.500 -1.324 0.000 0.766 22 K HN 0.116 nan 8.250 nan 0.000 0.466 23 E N 0.797 120.930 120.200 -0.112 0.000 2.385 23 E HA 0.068 4.417 4.350 -0.001 0.000 0.194 23 E C 0.136 176.846 176.600 0.183 0.000 1.013 23 E CA -0.224 56.179 56.400 0.006 0.000 0.866 23 E CB 0.434 30.166 29.700 0.054 0.000 0.832 23 E HN 0.190 nan 8.360 nan 0.000 0.500 24 A N 1.136 124.123 122.820 0.278 0.000 2.386 24 A HA 0.285 4.604 4.320 -0.001 0.000 0.248 24 A C -0.003 177.779 177.584 0.330 0.000 1.082 24 A CA -0.304 51.931 52.037 0.330 0.000 0.789 24 A CB 0.703 19.932 19.000 0.381 0.000 1.025 24 A HN 0.014 nan 8.150 nan 0.000 0.490 25 V N 2.849 122.911 119.914 0.247 0.000 2.328 25 V HA 0.330 4.450 4.120 -0.001 0.000 0.278 25 V C -0.693 175.500 176.094 0.166 0.000 1.021 25 V CA -0.083 62.341 62.300 0.206 0.000 0.838 25 V CB 0.261 32.154 31.823 0.117 0.000 0.999 25 V HN 0.681 nan 8.190 nan 0.000 0.447 26 F N 4.126 124.022 119.950 -0.090 0.000 2.377 26 F HA 0.522 5.048 4.527 -0.001 0.000 0.328 26 F C -0.210 175.618 175.800 0.047 0.000 1.094 26 F CA -0.412 57.490 58.000 -0.163 0.000 1.093 26 F CB 1.176 39.625 39.000 -0.917 0.000 1.214 26 F HN 0.448 nan 8.300 nan 0.000 0.518 27 Y N 2.493 122.912 120.300 0.198 0.000 2.391 27 Y HA 0.315 4.864 4.550 -0.001 0.000 0.341 27 Y C -0.657 175.374 175.900 0.218 0.000 0.965 27 Y CA -0.835 57.371 58.100 0.176 0.000 1.067 27 Y CB 1.272 39.776 38.460 0.073 0.000 1.199 27 Y HN 0.548 nan 8.280 nan 0.000 0.450 28 Q N 5.436 125.221 119.800 -0.024 0.000 2.314 28 Q HA 0.570 4.909 4.340 -0.001 0.000 0.259 28 Q C -1.802 173.983 176.000 -0.358 0.000 0.951 28 Q CA -0.676 55.094 55.803 -0.056 0.000 0.909 28 Q CB 1.264 30.035 28.738 0.055 0.000 1.236 28 Q HN 0.630 nan 8.270 nan 0.000 0.444 29 V N 5.130 124.859 119.914 -0.307 0.000 2.398 29 V HA 0.163 4.282 4.120 -0.001 0.000 0.286 29 V C -0.970 174.962 176.094 -0.270 0.000 1.026 29 V CA -0.641 61.422 62.300 -0.395 0.000 0.868 29 V CB 1.124 32.632 31.823 -0.525 0.000 0.982 29 V HN 0.707 nan 8.190 nan 0.000 0.443 30 Y N 8.619 128.776 120.300 -0.239 0.000 2.676 30 Y HA 0.371 4.921 4.550 -0.001 0.000 0.338 30 Y C -1.733 174.148 175.900 -0.033 0.000 1.057 30 Y CA -2.541 55.506 58.100 -0.090 0.000 1.314 30 Y CB 1.358 39.897 38.460 0.131 0.000 1.164 30 Y HN 0.536 nan 8.280 nan 0.000 0.509 31 P HA -0.318 nan 4.420 nan 0.000 0.217 31 P C 1.490 178.656 177.300 -0.223 0.000 1.158 31 P CA 2.080 64.931 63.100 -0.415 0.000 0.887 31 P CB 0.158 31.254 31.700 -1.007 0.000 0.792 32 R N -0.530 119.816 120.500 -0.256 0.000 2.170 32 R HA -0.089 4.251 4.340 -0.001 0.000 0.242 32 R C 0.844 177.389 176.300 0.407 0.000 1.145 32 R CA 1.739 57.834 56.100 -0.008 0.000 0.984 32 R CB -0.305 29.789 30.300 -0.343 0.000 0.869 32 R HN 0.139 nan 8.270 nan 0.000 0.455 33 S N -0.761 115.283 115.700 0.574 0.000 2.749 33 S HA 0.124 4.594 4.470 -0.001 0.000 0.246 33 S C -0.003 174.992 174.600 0.659 0.000 1.023 33 S CA -0.685 57.911 58.200 0.660 0.000 1.012 33 S CB 0.299 63.917 63.200 0.697 0.000 0.942 33 S HN 0.231 nan 8.310 nan 0.000 0.531 34 F N 2.715 122.985 119.950 0.532 0.000 2.202 34 F HA 0.526 5.053 4.527 -0.001 0.000 0.279 34 F C 0.405 176.648 175.800 0.738 0.000 1.077 34 F CA 0.699 58.986 58.000 0.479 0.000 1.193 34 F CB 0.281 39.416 39.000 0.225 0.000 1.090 34 F HN -0.045 nan 8.300 nan 0.000 0.516 35 K N 0.701 121.333 120.400 0.386 0.000 2.588 35 K HA 0.223 4.543 4.320 -0.001 0.000 0.250 35 K C -2.137 174.323 176.600 -0.233 0.000 0.972 35 K CA -0.513 55.745 56.287 -0.049 0.000 0.821 35 K CB 1.054 33.307 32.500 -0.411 0.000 1.249 35 K HN 0.082 nan 8.250 nan 0.000 0.442 36 D N 1.816 121.859 120.400 -0.596 0.000 2.198 36 D HA 0.250 4.890 4.640 -0.001 0.000 0.245 36 D C 0.240 176.348 176.300 -0.319 0.000 1.079 36 D CA -0.244 53.493 54.000 -0.438 0.000 0.854 36 D CB 1.480 41.916 40.800 -0.607 0.000 1.148 36 D HN 0.593 nan 8.370 nan 0.000 0.456 37 T N -0.115 114.322 114.554 -0.196 0.000 3.040 37 T HA 0.204 4.554 4.350 -0.001 0.000 0.266 37 T C 0.534 175.169 174.700 -0.110 0.000 1.005 37 T CA -0.213 61.790 62.100 -0.161 0.000 0.906 37 T CB -0.395 68.391 68.868 -0.138 0.000 1.082 37 T HN 0.369 nan 8.240 nan 0.000 0.531 38 N N 0.696 119.342 118.700 -0.091 0.000 2.171 38 N HA 0.405 5.144 4.740 -0.001 0.000 0.212 38 N C 1.325 176.807 175.510 -0.046 0.000 1.184 38 N CA 0.097 53.115 53.050 -0.054 0.000 0.888 38 N CB 0.723 39.194 38.487 -0.027 0.000 1.038 38 N HN 0.422 nan 8.380 nan 0.000 0.517 39 G N 2.145 110.905 108.800 -0.067 0.000 2.166 39 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 39 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 39 G C 0.556 175.454 174.900 -0.004 0.000 0.986 39 G CA 0.976 46.051 45.100 -0.043 0.000 0.683 39 G HN 0.597 nan 8.290 nan 0.000 0.527 40 D N -0.460 119.946 120.400 0.010 0.000 2.339 40 D HA 0.349 4.988 4.640 -0.001 0.000 0.217 40 D C 1.785 178.151 176.300 0.110 0.000 1.050 40 D CA 0.590 54.620 54.000 0.051 0.000 0.856 40 D CB -0.579 40.247 40.800 0.044 0.000 0.922 40 D HN 1.524 nan 8.370 nan 0.000 0.518 41 G N 0.334 109.205 108.800 0.118 0.000 2.176 41 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 41 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 41 G C 0.076 175.260 174.900 0.474 0.000 0.979 41 G CA 0.250 45.515 45.100 0.275 0.000 0.641 41 G HN 0.440 nan 8.290 nan 0.000 0.530 42 I N 1.370 122.110 120.570 0.284 0.000 2.406 42 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 42 I C 1.161 177.410 176.117 0.221 0.000 0.999 42 I CA -0.687 60.803 61.300 0.317 0.000 1.124 42 I CB 1.798 39.893 38.000 0.157 0.000 1.289 42 I HN 0.132 nan 8.210 nan 0.000 0.441 43 G N 3.913 112.934 108.800 0.369 0.000 2.554 43 G HA2 0.350 4.309 3.960 -0.001 0.000 0.238 43 G HA3 0.350 4.309 3.960 -0.001 0.000 0.238 43 G C -0.825 174.106 174.900 0.052 0.000 1.259 43 G CA -0.003 45.219 45.100 0.205 0.000 0.843 43 G HN 0.799 nan 8.290 nan 0.000 0.582 44 D N -0.593 119.794 120.400 -0.021 0.000 2.652 44 D HA 0.309 4.948 4.640 -0.001 0.000 0.285 44 D C 1.101 177.352 176.300 -0.081 0.000 1.173 44 D CA -0.951 53.020 54.000 -0.048 0.000 0.981 44 D CB 0.856 41.682 40.800 0.043 0.000 1.440 44 D HN 0.198 nan 8.370 nan 0.000 0.485 45 I N -0.098 120.443 120.570 -0.049 0.000 2.286 45 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 45 I C 1.681 177.781 176.117 -0.029 0.000 1.115 45 I CA 1.111 62.389 61.300 -0.037 0.000 1.392 45 I CB -0.544 37.476 38.000 0.034 0.000 1.065 45 I HN 0.408 nan 8.210 nan 0.000 0.418 46 N N 0.533 119.219 118.700 -0.024 0.000 2.223 46 N HA -0.137 4.603 4.740 -0.001 0.000 0.185 46 N C 1.977 177.443 175.510 -0.073 0.000 1.016 46 N CA 0.971 53.993 53.050 -0.046 0.000 0.863 46 N CB -0.219 38.241 38.487 -0.045 0.000 0.983 46 N HN 0.418 nan 8.380 nan 0.000 0.429 47 G N 1.289 110.045 108.800 -0.074 0.000 2.408 47 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 47 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 47 G C 1.465 176.346 174.900 -0.032 0.000 1.150 47 G CA 0.321 45.351 45.100 -0.116 0.000 0.776 47 G HN 0.189 nan 8.290 nan 0.000 0.542 48 I N 0.557 121.183 120.570 0.092 0.000 2.179 48 I HA -0.138 4.032 4.170 -0.001 0.000 0.242 48 I C 2.656 178.810 176.117 0.063 0.000 1.088 48 I CA 0.855 62.271 61.300 0.193 0.000 1.357 48 I CB -0.287 37.738 38.000 0.042 0.000 1.051 48 I HN 0.132 nan 8.210 nan 0.000 0.409 49 I N 0.798 121.357 120.570 -0.019 0.000 2.208 49 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 49 I C 2.655 178.735 176.117 -0.062 0.000 1.097 49 I CA 1.588 62.860 61.300 -0.048 0.000 1.363 49 I CB -0.460 37.503 38.000 -0.062 0.000 1.051 49 I HN 0.338 nan 8.210 nan 0.000 0.413 50 E N 1.216 121.355 120.200 -0.101 0.000 2.204 50 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 50 E C 1.311 177.804 176.600 -0.178 0.000 0.990 50 E CA 1.019 57.324 56.400 -0.158 0.000 0.821 50 E CB 0.254 29.812 29.700 -0.236 0.000 0.750 50 E HN 0.266 nan 8.360 nan 0.000 0.477 51 K N 0.272 120.590 120.400 -0.136 0.000 2.397 51 K HA 0.145 4.464 4.320 -0.001 0.000 0.202 51 K C 1.660 178.328 176.600 0.113 0.000 1.022 51 K CA -0.095 56.143 56.287 -0.082 0.000 1.141 51 K CB 0.353 32.737 32.500 -0.194 0.000 0.857 51 K HN 0.251 nan 8.250 nan 0.000 0.514 52 L N 0.679 121.930 121.223 0.047 0.000 2.083 52 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 52 L C 1.432 178.323 176.870 0.036 0.000 1.083 52 L CA 1.173 56.032 54.840 0.031 0.000 0.752 52 L CB -0.243 41.806 42.059 -0.017 0.000 0.899 52 L HN 0.092 nan 8.230 nan 0.000 0.433 53 D N -0.873 119.549 120.400 0.038 0.000 2.178 53 D HA -0.222 4.418 4.640 -0.001 0.000 0.202 53 D C 1.854 178.212 176.300 0.097 0.000 0.974 53 D CA 1.097 55.122 54.000 0.043 0.000 0.841 53 D CB -0.113 40.703 40.800 0.026 0.000 0.953 53 D HN 0.339 nan 8.370 nan 0.000 0.478 54 Y N 1.553 121.866 120.300 0.023 0.000 2.114 54 Y HA -0.153 4.397 4.550 -0.001 0.000 0.284 54 Y C 2.131 178.108 175.900 0.129 0.000 1.143 54 Y CA 1.386 59.542 58.100 0.093 0.000 1.135 54 Y CB -0.474 38.064 38.460 0.130 0.000 0.980 54 Y HN -0.109 nan 8.280 nan 0.000 0.499 55 L N 0.082 121.308 121.223 0.005 0.000 2.093 55 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 55 L C 2.570 179.355 176.870 -0.143 0.000 1.085 55 L CA 1.241 55.959 54.840 -0.203 0.000 0.755 55 L CB -0.593 41.347 42.059 -0.197 0.000 0.904 55 L HN 0.103 nan 8.230 nan 0.000 0.435 56 K N 0.530 120.894 120.400 -0.061 0.000 2.097 56 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 56 K C 2.116 178.703 176.600 -0.022 0.000 1.050 56 K CA 1.415 57.678 56.287 -0.039 0.000 0.938 56 K CB -0.237 32.249 32.500 -0.023 0.000 0.718 56 K HN 0.260 nan 8.250 nan 0.000 0.442 57 A N 0.989 123.807 122.820 -0.004 0.000 1.902 57 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 57 A C 2.134 179.735 177.584 0.028 0.000 1.181 57 A CA 1.238 53.304 52.037 0.048 0.000 0.623 57 A CB -0.510 18.559 19.000 0.115 0.000 0.818 57 A HN 0.279 nan 8.150 nan 0.000 0.443 58 L N -0.958 120.234 121.223 -0.052 0.000 2.131 58 L HA 0.109 4.448 4.340 -0.001 0.000 0.210 58 L C 1.587 178.379 176.870 -0.131 0.000 1.092 58 L CA 2.313 57.020 54.840 -0.222 0.000 0.759 58 L CB -0.344 41.524 42.059 -0.319 0.000 0.903 58 L HN 0.822 nan 8.230 nan 0.000 0.435 59 G N -1.531 107.238 108.800 -0.052 0.000 2.159 59 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.170 59 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.170 59 G C 0.100 175.059 174.900 0.098 0.000 1.007 59 G CA -0.076 45.050 45.100 0.044 0.000 0.672 59 G HN 0.161 nan 8.290 nan 0.000 0.507 60 I N 1.738 122.316 120.570 0.012 0.000 2.710 60 I HA 0.162 4.331 4.170 -0.001 0.000 0.286 60 I C 0.862 176.986 176.117 0.011 0.000 1.181 60 I CA 0.084 61.398 61.300 0.024 0.000 1.430 60 I CB 0.685 38.653 38.000 -0.052 0.000 1.367 60 I HN 0.099 nan 8.210 nan 0.000 0.577 61 D N 4.204 124.610 120.400 0.011 0.000 2.380 61 D HA 0.250 4.889 4.640 -0.001 0.000 0.212 61 D C 0.458 176.656 176.300 -0.170 0.000 1.021 61 D CA 0.587 54.558 54.000 -0.047 0.000 0.884 61 D CB 1.011 41.832 40.800 0.035 0.000 1.001 61 D HN 0.613 nan 8.370 nan 0.000 0.506 62 A N 0.444 123.094 122.820 -0.283 0.000 2.574 62 A HA 0.649 4.968 4.320 -0.001 0.000 0.297 62 A C -1.367 176.099 177.584 -0.197 0.000 1.062 62 A CA -0.568 51.220 52.037 -0.415 0.000 0.686 62 A CB 1.433 19.769 19.000 -1.107 0.000 1.285 62 A HN -0.002 nan 8.150 nan 0.000 0.403 63 I N 1.179 121.755 120.570 0.010 0.000 2.433 63 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 63 I C -1.035 175.323 176.117 0.402 0.000 1.001 63 I CA -0.344 61.074 61.300 0.197 0.000 1.119 63 I CB 1.846 39.889 38.000 0.071 0.000 1.289 63 I HN 0.800 nan 8.210 nan 0.000 0.438 64 W N 9.363 130.891 121.300 0.379 0.000 2.329 64 W HA 0.640 5.300 4.660 -0.001 0.000 0.312 64 W C -0.940 175.704 176.519 0.208 0.000 1.054 64 W CA -1.600 55.974 57.345 0.382 0.000 1.245 64 W CB 0.622 30.433 29.460 0.586 0.000 1.255 64 W HN 0.325 nan 8.180 nan 0.000 0.436 65 I N 4.101 124.702 120.570 0.052 0.000 2.437 65 I HA 0.450 4.619 4.170 -0.001 0.000 0.298 65 I C 0.573 176.528 176.117 -0.269 0.000 0.984 65 I CA -0.814 60.349 61.300 -0.228 0.000 1.214 65 I CB 0.978 38.893 38.000 -0.141 0.000 1.365 65 I HN 0.346 nan 8.210 nan 0.000 0.469 66 N N 4.598 123.061 118.700 -0.394 0.000 2.288 66 N HA 0.228 4.968 4.740 -0.001 0.000 0.237 66 N C -2.385 173.047 175.510 -0.131 0.000 1.311 66 N CA -0.824 52.082 53.050 -0.240 0.000 0.909 66 N CB -0.096 38.209 38.487 -0.304 0.000 1.167 66 N HN 0.438 nan 8.380 nan 0.000 0.476 67 P HA -0.067 nan 4.420 nan 0.000 0.261 67 P C 0.067 177.281 177.300 -0.142 0.000 1.173 67 P CA 0.739 63.730 63.100 -0.182 0.000 0.760 67 P CB 0.024 31.510 31.700 -0.358 0.000 0.783 68 H N 1.721 120.478 119.070 -0.522 0.000 2.662 68 H HA 0.198 4.753 4.556 -0.001 0.000 0.268 68 H C -0.442 174.583 175.328 -0.504 0.000 1.152 68 H CA -0.340 55.518 56.048 -0.317 0.000 1.072 68 H CB -0.538 29.030 29.762 -0.324 0.000 1.660 68 H HN 0.311 nan 8.280 nan 0.000 0.584 69 Y N 1.046 121.014 120.300 -0.554 0.000 2.374 69 Y HA 0.237 4.786 4.550 -0.001 0.000 0.322 69 Y C 0.719 176.421 175.900 -0.329 0.000 1.275 69 Y CA -1.162 56.670 58.100 -0.448 0.000 1.307 69 Y CB 0.485 38.666 38.460 -0.465 0.000 1.282 69 Y HN 0.043 nan 8.280 nan 0.000 0.509 70 D N 0.930 121.279 120.400 -0.086 0.000 2.531 70 D HA 0.214 4.853 4.640 -0.001 0.000 0.239 70 D C -0.601 175.591 176.300 -0.181 0.000 1.144 70 D CA 0.834 54.748 54.000 -0.143 0.000 0.869 70 D CB 0.394 41.126 40.800 -0.113 0.000 1.160 70 D HN 0.513 nan 8.370 nan 0.000 0.484 71 S N 2.934 118.516 115.700 -0.197 0.000 2.535 71 S HA 0.473 4.943 4.470 -0.001 0.000 0.272 71 S C -2.478 172.025 174.600 -0.161 0.000 1.149 71 S CA -1.153 56.938 58.200 -0.182 0.000 0.888 71 S CB 1.803 64.888 63.200 -0.191 0.000 1.110 71 S HN 0.237 nan 8.310 nan 0.000 0.463 72 P HA 0.227 nan 4.420 nan 0.000 0.241 72 P C -0.185 177.059 177.300 -0.093 0.000 1.191 72 P CA 0.327 63.370 63.100 -0.096 0.000 0.771 72 P CB -0.143 31.515 31.700 -0.070 0.000 0.929 73 N N -2.101 116.536 118.700 -0.104 0.000 2.747 73 N HA -0.134 4.605 4.740 -0.001 0.000 0.249 73 N C 0.593 176.073 175.510 -0.050 0.000 1.107 73 N CA 1.186 54.177 53.050 -0.098 0.000 0.707 73 N CB -2.093 36.301 38.487 -0.155 0.000 1.054 73 N HN 0.153 nan 8.380 nan 0.000 0.555 74 T N -0.545 113.996 114.554 -0.022 0.000 2.788 74 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 74 T C 0.975 175.683 174.700 0.013 0.000 1.044 74 T CA 1.550 63.648 62.100 -0.003 0.000 1.139 74 T CB -0.002 68.873 68.868 0.012 0.000 0.867 74 T HN 0.263 nan 8.240 nan 0.000 0.454 75 D N 0.632 121.070 120.400 0.063 0.000 2.891 75 D HA 0.173 4.813 4.640 -0.001 0.000 0.312 75 D C -0.545 175.865 176.300 0.184 0.000 1.354 75 D CA -0.455 53.622 54.000 0.129 0.000 0.838 75 D CB -1.252 39.705 40.800 0.260 0.000 1.117 75 D HN 0.227 nan 8.370 nan 0.000 0.473 76 N N 0.476 119.212 118.700 0.059 0.000 2.689 76 N HA -0.261 4.478 4.740 -0.001 0.000 0.263 76 N C 0.901 176.389 175.510 -0.036 0.000 0.987 76 N CA 0.442 53.485 53.050 -0.011 0.000 0.782 76 N CB -0.573 37.952 38.487 0.063 0.000 0.903 76 N HN 0.543 nan 8.380 nan 0.000 0.547 77 G N -1.109 107.635 108.800 -0.092 0.000 2.279 77 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.223 77 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.223 77 G C 0.369 175.153 174.900 -0.194 0.000 1.015 77 G CA 0.221 45.206 45.100 -0.192 0.000 0.621 77 G HN 0.492 nan 8.290 nan 0.000 0.506 78 Y N 2.751 123.095 120.300 0.073 0.000 2.578 78 Y HA 0.237 4.787 4.550 -0.001 0.000 0.297 78 Y C 0.897 176.883 175.900 0.144 0.000 1.176 78 Y CA 0.837 59.012 58.100 0.126 0.000 1.315 78 Y CB 0.456 39.022 38.460 0.176 0.000 1.031 78 Y HN 0.407 nan 8.280 nan 0.000 0.524 79 D N 0.264 120.749 120.400 0.142 0.000 2.462 79 D HA 0.205 4.844 4.640 -0.001 0.000 0.249 79 D C -0.472 175.786 176.300 -0.071 0.000 1.117 79 D CA -0.148 53.905 54.000 0.087 0.000 0.900 79 D CB 0.452 41.294 40.800 0.071 0.000 1.039 79 D HN 0.156 nan 8.370 nan 0.000 0.516 80 I N 1.845 122.311 120.570 -0.174 0.000 2.352 80 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 80 I C 1.866 177.738 176.117 -0.407 0.000 1.036 80 I CA -0.571 60.495 61.300 -0.389 0.000 1.336 80 I CB 1.711 39.245 38.000 -0.777 0.000 1.407 80 I HN 0.237 nan 8.210 nan 0.000 0.497 81 R N 3.525 123.834 120.500 -0.319 0.000 2.112 81 R HA 0.038 4.377 4.340 -0.001 0.000 0.216 81 R C -0.071 176.035 176.300 -0.323 0.000 1.080 81 R CA 0.862 56.803 56.100 -0.264 0.000 0.996 81 R CB 0.428 30.620 30.300 -0.180 0.000 0.902 81 R HN 0.631 nan 8.270 nan 0.000 0.449 82 D N -0.890 119.311 120.400 -0.333 0.000 2.478 82 D HA 0.055 4.694 4.640 -0.001 0.000 0.240 82 D C -0.443 175.723 176.300 -0.223 0.000 1.364 82 D CA -0.509 53.319 54.000 -0.287 0.000 0.987 82 D CB 0.703 41.395 40.800 -0.179 0.000 1.328 82 D HN 0.037 nan 8.370 nan 0.000 0.584 83 Y N 1.792 121.962 120.300 -0.217 0.000 2.497 83 Y HA 0.001 4.551 4.550 -0.001 0.000 0.292 83 Y C 2.002 178.025 175.900 0.206 0.000 1.137 83 Y CA 0.741 58.771 58.100 -0.117 0.000 1.285 83 Y CB 0.396 38.742 38.460 -0.189 0.000 0.991 83 Y HN 0.167 nan 8.280 nan 0.000 0.556 84 R N -0.010 120.550 120.500 0.099 0.000 2.468 84 R HA 0.227 4.567 4.340 -0.001 0.000 0.280 84 R C 0.349 176.696 176.300 0.078 0.000 0.963 84 R CA 0.101 56.129 56.100 -0.121 0.000 1.083 84 R CB 0.054 29.941 30.300 -0.688 0.000 1.200 84 R HN 0.021 nan 8.270 nan 0.000 0.541 85 K N 1.247 121.760 120.400 0.189 0.000 2.375 85 K HA 0.438 4.757 4.320 -0.001 0.000 0.249 85 K C -0.302 176.402 176.600 0.172 0.000 0.942 85 K CA -0.700 55.671 56.287 0.140 0.000 0.806 85 K CB 1.683 34.195 32.500 0.021 0.000 1.227 85 K HN -0.106 nan 8.250 nan 0.000 0.430 86 I N 2.390 123.048 120.570 0.147 0.000 2.575 86 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 86 I C 1.087 177.196 176.117 -0.012 0.000 1.085 86 I CA -0.687 60.671 61.300 0.096 0.000 1.403 86 I CB 1.252 39.350 38.000 0.163 0.000 1.409 86 I HN 0.923 nan 8.210 nan 0.000 0.557 87 M N 5.611 125.144 119.600 -0.112 0.000 2.284 87 M HA -0.046 4.434 4.480 -0.001 0.000 0.351 87 M C 1.523 177.712 176.300 -0.186 0.000 1.443 87 M CA 0.271 55.409 55.300 -0.270 0.000 1.031 87 M CB 0.568 32.759 32.600 -0.681 0.000 1.893 87 M HN 0.800 nan 8.290 nan 0.000 0.456 88 K N 4.168 124.472 120.400 -0.159 0.000 2.059 88 K HA -0.228 4.092 4.320 -0.001 0.000 0.212 88 K C 1.342 177.899 176.600 -0.071 0.000 1.050 88 K CA 2.633 58.866 56.287 -0.090 0.000 0.927 88 K CB -1.201 31.246 32.500 -0.087 0.000 0.714 88 K HN 0.893 nan 8.250 nan 0.000 0.447 89 E N -0.895 119.219 120.200 -0.142 0.000 2.268 89 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 89 E C 1.705 178.390 176.600 0.141 0.000 0.995 89 E CA 1.101 57.470 56.400 -0.052 0.000 0.836 89 E CB -0.206 29.422 29.700 -0.121 0.000 0.763 89 E HN 0.828 nan 8.360 nan 0.000 0.491 90 Y N -0.923 119.354 120.300 -0.038 0.000 2.517 90 Y HA 0.207 4.756 4.550 -0.001 0.000 0.281 90 Y C 1.365 177.271 175.900 0.010 0.000 1.125 90 Y CA -0.278 57.810 58.100 -0.019 0.000 1.283 90 Y CB 0.720 39.165 38.460 -0.024 0.000 1.042 90 Y HN 0.135 nan 8.280 nan 0.000 0.547 91 G N 0.422 109.320 108.800 0.163 0.000 2.236 91 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.231 91 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.231 91 G C -0.697 174.267 174.900 0.106 0.000 1.334 91 G CA -0.421 44.747 45.100 0.113 0.000 1.137 91 G HN 0.123 nan 8.290 nan 0.000 0.482 92 T N -2.784 111.838 114.554 0.113 0.000 2.927 92 T HA 0.566 4.915 4.350 -0.001 0.000 0.286 92 T C 1.342 176.144 174.700 0.169 0.000 1.040 92 T CA 0.452 62.620 62.100 0.114 0.000 1.010 92 T CB 1.782 70.698 68.868 0.081 0.000 1.177 92 T HN 0.981 nan 8.240 nan 0.000 0.546 93 M N 1.267 120.964 119.600 0.161 0.000 2.159 93 M HA 0.082 4.561 4.480 -0.001 0.000 0.263 93 M C 2.450 178.876 176.300 0.210 0.000 1.063 93 M CA 2.474 57.899 55.300 0.209 0.000 1.110 93 M CB -1.403 31.286 32.600 0.147 0.000 1.374 93 M HN 0.962 nan 8.290 nan 0.000 0.411 94 E N -0.098 120.182 120.200 0.133 0.000 2.110 94 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 94 E C 1.674 178.333 176.600 0.098 0.000 0.988 94 E CA 1.886 58.344 56.400 0.097 0.000 0.804 94 E CB -1.317 28.419 29.700 0.059 0.000 0.745 94 E HN 0.682 nan 8.360 nan 0.000 0.458 95 D N -0.809 119.659 120.400 0.113 0.000 2.117 95 D HA -0.074 4.565 4.640 -0.001 0.000 0.197 95 D C 1.717 178.078 176.300 0.102 0.000 0.987 95 D CA 1.179 55.232 54.000 0.088 0.000 0.829 95 D CB -0.559 40.299 40.800 0.097 0.000 0.961 95 D HN 0.473 nan 8.370 nan 0.000 0.460 96 F N 1.787 121.763 119.950 0.044 0.000 2.102 96 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 96 F C 1.778 177.593 175.800 0.025 0.000 1.105 96 F CA 1.360 59.383 58.000 0.038 0.000 1.239 96 F CB 0.035 39.113 39.000 0.130 0.000 0.991 96 F HN -0.179 nan 8.300 nan 0.000 0.474 97 D N -0.108 120.374 120.400 0.137 0.000 2.178 97 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 97 D C 2.320 178.572 176.300 -0.081 0.000 0.980 97 D CA 0.933 54.943 54.000 0.016 0.000 0.842 97 D CB -0.430 40.418 40.800 0.079 0.000 0.948 97 D HN 0.336 nan 8.370 nan 0.000 0.472 98 R N 0.302 120.768 120.500 -0.056 0.000 2.092 98 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 98 R C 2.306 178.534 176.300 -0.119 0.000 1.119 98 R CA 0.521 56.580 56.100 -0.068 0.000 0.970 98 R CB -0.252 30.025 30.300 -0.038 0.000 0.864 98 R HN 0.094 nan 8.270 nan 0.000 0.440 99 L N 1.094 122.210 121.223 -0.179 0.000 2.017 99 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 99 L C 1.953 178.674 176.870 -0.248 0.000 1.073 99 L CA 1.703 56.411 54.840 -0.220 0.000 0.745 99 L CB -0.332 41.548 42.059 -0.298 0.000 0.894 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 I N -1.081 119.289 120.570 -0.333 0.000 2.208 100 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 100 I C 2.698 178.722 176.117 -0.154 0.000 1.097 100 I CA 1.614 62.757 61.300 -0.261 0.000 1.363 100 I CB -0.502 37.340 38.000 -0.263 0.000 1.051 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 S N 0.380 116.005 115.700 -0.125 0.000 2.356 101 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 101 S C 1.997 176.547 174.600 -0.083 0.000 1.032 101 S CA 1.383 59.532 58.200 -0.086 0.000 1.005 101 S CB -0.168 62.993 63.200 -0.065 0.000 0.867 101 S HN 0.333 nan 8.310 nan 0.000 0.449 102 E N 0.783 120.930 120.200 -0.088 0.000 2.153 102 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 102 E C 2.070 178.620 176.600 -0.083 0.000 0.988 102 E CA 0.956 57.310 56.400 -0.077 0.000 0.811 102 E CB -0.369 29.287 29.700 -0.075 0.000 0.746 102 E HN 0.616 nan 8.360 nan 0.000 0.466 103 M N 0.217 119.755 119.600 -0.102 0.000 2.156 103 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 103 M C 2.379 178.618 176.300 -0.102 0.000 1.067 103 M CA 1.204 56.441 55.300 -0.104 0.000 1.131 103 M CB -0.170 32.356 32.600 -0.123 0.000 1.368 103 M HN -0.088 nan 8.290 nan 0.000 0.416 104 K N 0.926 121.265 120.400 -0.102 0.000 2.103 104 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 104 K C 1.681 178.232 176.600 -0.082 0.000 1.048 104 K CA 1.471 57.701 56.287 -0.096 0.000 0.930 104 K CB 0.068 32.517 32.500 -0.084 0.000 0.716 104 K HN 0.221 nan 8.250 nan 0.000 0.444 105 K N -0.041 120.317 120.400 -0.071 0.000 2.280 105 K HA -0.097 4.223 4.320 -0.001 0.000 0.202 105 K C 1.428 177.992 176.600 -0.059 0.000 1.047 105 K CA 1.026 57.278 56.287 -0.059 0.000 0.942 105 K CB 0.066 32.535 32.500 -0.051 0.000 0.739 105 K HN 0.126 nan 8.250 nan 0.000 0.457 106 R N 0.705 121.164 120.500 -0.067 0.000 2.507 106 R HA 0.140 4.480 4.340 -0.001 0.000 0.298 106 R C -0.402 175.851 176.300 -0.079 0.000 0.999 106 R CA -0.131 55.930 56.100 -0.065 0.000 1.082 106 R CB 0.252 30.517 30.300 -0.060 0.000 1.246 106 R HN 0.161 nan 8.270 nan 0.000 0.553 107 N N 0.829 119.474 118.700 -0.091 0.000 2.725 107 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 107 N C -0.677 174.752 175.510 -0.135 0.000 1.103 107 N CA 1.289 54.272 53.050 -0.112 0.000 0.707 107 N CB -1.064 37.362 38.487 -0.102 0.000 1.043 107 N HN 0.342 nan 8.380 nan 0.000 0.553 108 M N 0.262 119.782 119.600 -0.133 0.000 2.472 108 M HA 0.369 4.849 4.480 -0.001 0.000 0.331 108 M C 0.524 176.717 176.300 -0.178 0.000 1.170 108 M CA -0.335 54.877 55.300 -0.147 0.000 1.009 108 M CB 2.170 34.702 32.600 -0.114 0.000 1.672 108 M HN -0.128 nan 8.290 nan 0.000 0.453 109 R N 1.420 121.791 120.500 -0.215 0.000 2.589 109 R HA 0.656 4.995 4.340 -0.001 0.000 0.293 109 R C -1.453 174.799 176.300 -0.079 0.000 0.963 109 R CA -0.986 54.986 56.100 -0.213 0.000 0.905 109 R CB 1.945 31.986 30.300 -0.432 0.000 1.144 109 R HN 0.462 nan 8.270 nan 0.000 0.459 110 L N 3.475 124.689 121.223 -0.016 0.000 2.282 110 L HA 0.469 4.809 4.340 -0.001 0.000 0.288 110 L C -0.660 176.332 176.870 0.204 0.000 1.033 110 L CA -0.118 54.760 54.840 0.064 0.000 0.807 110 L CB 1.455 43.492 42.059 -0.037 0.000 1.209 110 L HN 0.646 nan 8.230 nan 0.000 0.423 111 M N 7.037 126.841 119.600 0.340 0.000 2.294 111 M HA 0.575 5.055 4.480 -0.001 0.000 0.335 111 M C -1.034 175.510 176.300 0.407 0.000 1.079 111 M CA -0.606 54.944 55.300 0.417 0.000 0.982 111 M CB 1.164 34.142 32.600 0.631 0.000 1.651 111 M HN 0.681 nan 8.290 nan 0.000 0.437 112 I N 0.158 120.897 120.570 0.281 0.000 2.863 112 I HA 0.577 4.747 4.170 -0.001 0.000 0.311 112 I C -0.710 175.563 176.117 0.260 0.000 1.026 112 I CA -0.914 60.552 61.300 0.277 0.000 1.077 112 I CB 1.620 39.724 38.000 0.175 0.000 1.262 112 I HN 0.514 nan 8.210 nan 0.000 0.461 113 D N 2.950 123.562 120.400 0.353 0.000 2.249 113 D HA 0.356 4.996 4.640 -0.001 0.000 0.246 113 D C -0.954 175.459 176.300 0.189 0.000 1.114 113 D CA -0.096 54.096 54.000 0.320 0.000 0.854 113 D CB 2.026 43.087 40.800 0.435 0.000 1.132 113 D HN 0.340 nan 8.370 nan 0.000 0.461 114 V N 4.461 124.376 119.914 0.003 0.000 2.334 114 V HA 0.214 4.334 4.120 -0.001 0.000 0.281 114 V C 0.176 176.330 176.094 0.099 0.000 1.016 114 V CA -0.742 61.530 62.300 -0.047 0.000 0.832 114 V CB 1.683 33.297 31.823 -0.347 0.000 0.999 114 V HN 0.315 nan 8.190 nan 0.000 0.439 115 V N 7.320 127.293 119.914 0.099 0.000 2.257 115 V HA 0.368 4.488 4.120 -0.001 0.000 0.269 115 V C 0.579 176.752 176.094 0.131 0.000 1.040 115 V CA -0.078 62.290 62.300 0.113 0.000 0.813 115 V CB 0.764 32.621 31.823 0.058 0.000 1.065 115 V HN 0.866 nan 8.190 nan 0.000 0.457 116 I N 0.148 120.835 120.570 0.195 0.000 3.947 116 I HA 0.411 4.580 4.170 -0.001 0.000 0.327 116 I C 1.212 177.476 176.117 0.245 0.000 1.519 116 I CA 0.039 61.459 61.300 0.199 0.000 1.122 116 I CB 0.170 38.281 38.000 0.186 0.000 1.146 116 I HN 0.454 nan 8.210 nan 0.000 0.442 117 N N 1.632 120.471 118.700 0.232 0.000 2.376 117 N HA -0.033 4.707 4.740 -0.001 0.000 0.177 117 N C 0.458 176.203 175.510 0.392 0.000 1.024 117 N CA 0.804 54.100 53.050 0.412 0.000 0.893 117 N CB 0.255 39.083 38.487 0.569 0.000 0.980 117 N HN 0.664 nan 8.380 nan 0.000 0.439 118 H N -3.528 115.751 119.070 0.350 0.000 3.017 118 H HA 0.403 4.959 4.556 -0.001 0.000 0.346 118 H C -1.086 174.414 175.328 0.287 0.000 1.286 118 H CA -0.660 55.577 56.048 0.314 0.000 1.120 118 H CB 0.792 30.727 29.762 0.287 0.000 1.860 118 H HN 0.059 nan 8.280 nan 0.000 0.542 119 T N -2.024 112.768 114.554 0.397 0.000 2.858 119 T HA 0.422 4.772 4.350 -0.001 0.000 0.285 119 T C 0.134 174.898 174.700 0.106 0.000 1.052 119 T CA -0.725 61.503 62.100 0.214 0.000 1.009 119 T CB 1.790 70.836 68.868 0.297 0.000 1.241 119 T HN 0.645 nan 8.240 nan 0.000 0.542 120 S N 0.012 115.694 115.700 -0.030 0.000 2.593 120 S HA 0.186 4.655 4.470 -0.001 0.000 0.269 120 S C 0.879 175.380 174.600 -0.164 0.000 1.334 120 S CA -0.088 58.065 58.200 -0.079 0.000 1.015 120 S CB -0.015 63.121 63.200 -0.106 0.000 0.912 120 S HN 0.825 nan 8.310 nan 0.000 0.541 121 D N 2.007 122.265 120.400 -0.237 0.000 2.363 121 D HA -0.039 4.600 4.640 -0.001 0.000 0.226 121 D C 0.977 177.294 176.300 0.028 0.000 1.020 121 D CA 0.689 54.491 54.000 -0.330 0.000 0.892 121 D CB -0.186 40.413 40.800 -0.335 0.000 0.900 121 D HN 0.665 nan 8.370 nan 0.000 0.531 122 Q N -0.446 119.339 119.800 -0.025 0.000 2.282 122 Q HA 0.100 4.439 4.340 -0.001 0.000 0.206 122 Q C -0.022 175.952 176.000 -0.043 0.000 0.878 122 Q CA -0.410 55.384 55.803 -0.015 0.000 0.944 122 Q CB 0.185 28.893 28.738 -0.049 0.000 1.100 122 Q HN 0.240 nan 8.270 nan 0.000 0.509 123 N N 1.408 120.083 118.700 -0.042 0.000 2.454 123 N HA -0.109 4.630 4.740 -0.001 0.000 0.254 123 N C 0.932 176.406 175.510 -0.060 0.000 1.228 123 N CA 0.099 53.089 53.050 -0.101 0.000 0.900 123 N CB 0.749 39.200 38.487 -0.061 0.000 1.089 123 N HN 0.106 nan 8.380 nan 0.000 0.449 124 E N 2.896 122.983 120.200 -0.189 0.000 2.114 124 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 124 E C 0.684 177.225 176.600 -0.098 0.000 1.008 124 E CA 1.506 57.798 56.400 -0.179 0.000 0.810 124 E CB -0.016 29.524 29.700 -0.266 0.000 0.739 124 E HN 0.719 nan 8.360 nan 0.000 0.456 125 W N -0.263 120.959 121.300 -0.130 0.000 2.358 125 W HA -0.159 4.501 4.660 -0.001 0.000 0.303 125 W C 2.171 178.760 176.519 0.116 0.000 1.208 125 W CA 0.496 57.748 57.345 -0.156 0.000 1.274 125 W CB -1.308 28.263 29.460 0.184 0.000 1.138 125 W HN 0.196 nan 8.180 nan 0.000 0.515 126 F N 0.226 120.307 119.950 0.219 0.000 2.234 126 F HA -0.102 4.424 4.527 -0.001 0.000 0.296 126 F C 2.183 177.929 175.800 -0.091 0.000 1.089 126 F CA 1.026 58.927 58.000 -0.165 0.000 1.343 126 F CB -0.650 38.068 39.000 -0.471 0.000 1.040 126 F HN -0.363 nan 8.300 nan 0.000 0.498 127 V N 0.688 120.578 119.914 -0.039 0.000 2.332 127 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 127 V C 2.290 178.287 176.094 -0.162 0.000 1.055 127 V CA 2.228 64.462 62.300 -0.109 0.000 1.038 127 V CB -0.621 31.166 31.823 -0.060 0.000 0.651 127 V HN 0.277 nan 8.190 nan 0.000 0.450 128 K N -0.385 119.936 120.400 -0.132 0.000 2.062 128 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 128 K C 2.498 179.047 176.600 -0.084 0.000 1.051 128 K CA 1.392 57.618 56.287 -0.102 0.000 0.941 128 K CB -0.420 32.007 32.500 -0.122 0.000 0.719 128 K HN 0.348 nan 8.250 nan 0.000 0.440 129 S N 1.951 117.626 115.700 -0.041 0.000 2.365 129 S HA -0.203 4.266 4.470 -0.001 0.000 0.225 129 S C 1.907 176.350 174.600 -0.262 0.000 1.039 129 S CA 1.978 60.188 58.200 0.017 0.000 1.033 129 S CB -0.138 63.248 63.200 0.309 0.000 0.887 129 S HN 0.395 nan 8.310 nan 0.000 0.447 130 K N 0.749 120.877 120.400 -0.453 0.000 2.432 130 K HA 0.055 4.374 4.320 -0.001 0.000 0.196 130 K C 1.987 178.354 176.600 -0.388 0.000 1.038 130 K CA 1.294 57.273 56.287 -0.513 0.000 0.986 130 K CB -0.350 31.850 32.500 -0.500 0.000 0.782 130 K HN 0.443 nan 8.250 nan 0.000 0.485 131 S N 0.407 115.940 115.700 -0.277 0.000 2.402 131 S HA -0.101 4.368 4.470 -0.001 0.000 0.229 131 S C 0.826 175.310 174.600 -0.193 0.000 1.021 131 S CA 0.467 58.552 58.200 -0.192 0.000 0.974 131 S CB -0.470 62.651 63.200 -0.133 0.000 0.800 131 S HN 0.526 nan 8.310 nan 0.000 0.484 132 S N -1.055 114.504 115.700 -0.236 0.000 2.597 132 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 132 S C -0.314 174.136 174.600 -0.250 0.000 1.132 132 S CA -1.038 57.035 58.200 -0.211 0.000 0.835 132 S CB 1.091 64.211 63.200 -0.133 0.000 1.092 132 S HN 0.093 nan 8.310 nan 0.000 0.457 133 K N 0.547 120.814 120.400 -0.221 0.000 2.362 133 K HA -0.053 4.266 4.320 -0.001 0.000 0.200 133 K C 0.702 177.227 176.600 -0.125 0.000 1.046 133 K CA 1.593 57.760 56.287 -0.199 0.000 0.952 133 K CB -0.238 32.181 32.500 -0.135 0.000 0.753 133 K HN 0.766 nan 8.250 nan 0.000 0.466 134 D N -0.456 119.882 120.400 -0.104 0.000 2.369 134 D HA -0.071 4.569 4.640 -0.001 0.000 0.211 134 D C 0.224 176.482 176.300 -0.070 0.000 1.077 134 D CA -0.173 53.784 54.000 -0.072 0.000 0.842 134 D CB -0.307 40.458 40.800 -0.058 0.000 0.947 134 D HN -0.030 nan 8.370 nan 0.000 0.509 135 N N 1.920 120.572 118.700 -0.081 0.000 2.454 135 N HA -0.010 4.730 4.740 -0.001 0.000 0.254 135 N C -1.603 173.875 175.510 -0.053 0.000 1.228 135 N CA -0.947 52.072 53.050 -0.051 0.000 0.900 135 N CB 1.802 40.263 38.487 -0.043 0.000 1.089 135 N HN -0.200 nan 8.380 nan 0.000 0.449 136 P HA -0.102 nan 4.420 nan 0.000 0.218 136 P C 0.083 177.167 177.300 -0.360 0.000 1.146 136 P CA 1.419 64.387 63.100 -0.219 0.000 0.813 136 P CB 0.009 31.541 31.700 -0.282 0.000 0.778 137 Y N -1.942 118.258 120.300 -0.167 0.000 2.468 137 Y HA 0.157 4.706 4.550 -0.001 0.000 0.268 137 Y C 2.284 178.210 175.900 0.044 0.000 1.177 137 Y CA -0.207 57.752 58.100 -0.235 0.000 1.265 137 Y CB -0.210 38.050 38.460 -0.335 0.000 1.103 137 Y HN -0.244 nan 8.280 nan 0.000 0.522 138 R N 1.034 121.607 120.500 0.120 0.000 2.103 138 R HA -0.120 4.220 4.340 -0.001 0.000 0.242 138 R C 2.154 178.662 176.300 0.346 0.000 1.142 138 R CA 1.731 57.918 56.100 0.146 0.000 0.960 138 R CB -1.000 29.289 30.300 -0.019 0.000 0.858 138 R HN 0.313 nan 8.270 nan 0.000 0.439 139 G N -1.799 107.139 108.800 0.230 0.000 3.061 139 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.208 139 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.208 139 G C 0.380 175.348 174.900 0.114 0.000 1.175 139 G CA -0.093 45.114 45.100 0.178 0.000 0.812 139 G HN 0.306 nan 8.290 nan 0.000 0.523 140 Y N -0.593 119.696 120.300 -0.018 0.000 2.544 140 Y HA 0.284 4.834 4.550 -0.001 0.000 0.286 140 Y C 0.432 175.961 175.900 -0.618 0.000 1.141 140 Y CA -0.528 57.386 58.100 -0.310 0.000 1.299 140 Y CB 0.024 38.367 38.460 -0.194 0.000 1.030 140 Y HN 0.230 nan 8.280 nan 0.000 0.543 141 Y N -2.658 117.724 120.300 0.137 0.000 2.790 141 Y HA 0.455 5.005 4.550 -0.001 0.000 0.323 141 Y C -1.124 174.668 175.900 -0.179 0.000 1.230 141 Y CA -2.096 56.000 58.100 -0.008 0.000 1.121 141 Y CB 0.684 39.270 38.460 0.210 0.000 1.328 141 Y HN -0.392 nan 8.280 nan 0.000 0.514 142 F N 0.666 120.770 119.950 0.257 0.000 2.361 142 F HA 0.341 4.868 4.527 -0.001 0.000 0.364 142 F C -1.159 174.780 175.800 0.231 0.000 1.117 142 F CA -0.741 57.448 58.000 0.314 0.000 1.071 142 F CB 0.505 39.714 39.000 0.348 0.000 1.188 142 F HN 0.209 nan 8.300 nan 0.000 0.464 143 W N 3.734 125.391 121.300 0.594 0.000 2.529 143 W HA 0.672 5.331 4.660 -0.001 0.000 0.321 143 W C -0.308 176.443 176.519 0.386 0.000 1.047 143 W CA -0.840 56.797 57.345 0.488 0.000 1.216 143 W CB 1.803 31.463 29.460 0.334 0.000 1.357 143 W HN 0.249 nan 8.180 nan 0.000 0.489 144 K N 1.687 122.392 120.400 0.509 0.000 2.508 144 K HA 0.266 4.585 4.320 -0.001 0.000 0.260 144 K C -1.010 175.687 176.600 0.162 0.000 0.949 144 K CA -0.747 55.667 56.287 0.212 0.000 0.834 144 K CB 1.644 34.073 32.500 -0.119 0.000 1.365 144 K HN 0.272 nan 8.250 nan 0.000 0.437 145 D N 1.316 121.773 120.400 0.095 0.000 2.357 145 D HA 0.204 4.843 4.640 -0.001 0.000 0.242 145 D C -0.128 176.180 176.300 0.014 0.000 1.153 145 D CA 0.041 54.102 54.000 0.102 0.000 0.918 145 D CB 1.149 41.985 40.800 0.060 0.000 1.181 145 D HN 0.643 nan 8.370 nan 0.000 0.435 146 A N 0.590 123.483 122.820 0.121 0.000 2.448 146 A HA 0.475 4.794 4.320 -0.001 0.000 0.239 146 A C 0.375 177.900 177.584 -0.099 0.000 1.080 146 A CA -0.099 51.947 52.037 0.014 0.000 0.779 146 A CB -0.050 19.082 19.000 0.220 0.000 1.026 146 A HN 0.538 nan 8.150 nan 0.000 0.499 147 K N 0.551 120.842 120.400 -0.181 0.000 2.389 147 K HA 0.635 4.954 4.320 -0.001 0.000 0.261 147 K C 0.339 176.884 176.600 -0.093 0.000 1.014 147 K CA 0.655 56.858 56.287 -0.140 0.000 0.920 147 K CB -0.261 32.124 32.500 -0.191 0.000 1.149 147 K HN 2.433 nan 8.250 nan 0.000 0.444 148 E N 0.634 120.804 120.200 -0.050 0.000 2.389 148 E HA -0.005 4.344 4.350 -0.001 0.000 0.243 148 E C 1.716 178.307 176.600 -0.015 0.000 1.154 148 E CA 1.614 57.996 56.400 -0.029 0.000 0.723 148 E CB -2.671 27.008 29.700 -0.035 0.000 1.261 148 E HN 2.699 nan 8.360 nan 0.000 0.390 149 G N -1.784 107.020 108.800 0.006 0.000 2.175 149 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.265 149 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.265 149 G C 0.407 175.341 174.900 0.057 0.000 0.979 149 G CA 1.089 46.215 45.100 0.043 0.000 0.663 149 G HN 1.196 nan 8.290 nan 0.000 0.533 150 Q N -0.667 119.125 119.800 -0.015 0.000 2.486 150 Q HA 0.761 5.100 4.340 -0.001 0.000 0.274 150 Q C 0.590 176.402 176.000 -0.314 0.000 1.076 150 Q CA -0.162 55.599 55.803 -0.069 0.000 0.872 150 Q CB 1.378 30.062 28.738 -0.090 0.000 1.383 150 Q HN 0.815 nan 8.270 nan 0.000 0.478 151 A N 1.256 123.803 122.820 -0.454 0.000 2.507 151 A HA 0.152 4.471 4.320 -0.001 0.000 0.235 151 A C -1.465 175.604 177.584 -0.859 0.000 1.070 151 A CA -0.604 50.861 52.037 -0.953 0.000 0.768 151 A CB -0.558 18.162 19.000 -0.466 0.000 1.011 151 A HN 0.439 nan 8.150 nan 0.000 0.502 152 P HA -0.148 nan 4.420 nan 0.000 0.217 152 P C 0.296 177.186 177.300 -0.684 0.000 1.151 152 P CA 2.066 64.548 63.100 -1.030 0.000 0.849 152 P CB -0.004 30.680 31.700 -1.693 0.000 0.787 153 N N -3.640 114.676 118.700 -0.639 0.000 3.364 153 N HA 0.076 4.816 4.740 -0.001 0.000 0.294 153 N C -0.630 174.808 175.510 -0.121 0.000 1.562 153 N CA -0.726 52.141 53.050 -0.306 0.000 0.862 153 N CB 0.135 38.433 38.487 -0.316 0.000 1.691 153 N HN -0.267 nan 8.380 nan 0.000 0.572 154 N N -0.597 118.086 118.700 -0.028 0.000 2.362 154 N HA 0.020 4.759 4.740 -0.001 0.000 0.211 154 N C -0.786 174.812 175.510 0.146 0.000 1.170 154 N CA -0.292 52.783 53.050 0.042 0.000 0.828 154 N CB -0.657 37.843 38.487 0.022 0.000 1.034 154 N HN 0.472 nan 8.380 nan 0.000 0.475 155 Y N 1.607 121.945 120.300 0.063 0.000 2.721 155 Y HA 0.048 4.597 4.550 -0.001 0.000 0.329 155 Y C -1.670 174.092 175.900 -0.229 0.000 1.211 155 Y CA -1.589 56.493 58.100 -0.031 0.000 1.512 155 Y CB 0.537 38.984 38.460 -0.021 0.000 1.249 155 Y HN 0.135 nan 8.280 nan 0.000 0.549 156 P HA 0.103 nan 4.420 nan 0.000 0.287 156 P C -0.981 175.895 177.300 -0.705 0.000 1.279 156 P CA -0.650 62.105 63.100 -0.575 0.000 0.867 156 P CB 2.046 33.231 31.700 -0.859 0.000 1.127 157 S N 0.664 116.082 115.700 -0.469 0.000 2.585 157 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 157 S C 0.886 175.327 174.600 -0.264 0.000 1.241 157 S CA -0.540 57.437 58.200 -0.372 0.000 1.041 157 S CB -0.184 62.920 63.200 -0.159 0.000 0.987 157 S HN 0.256 nan 8.310 nan 0.000 0.512 158 F N 2.133 121.944 119.950 -0.232 0.000 2.333 158 F HA 0.117 4.644 4.527 -0.001 0.000 0.300 158 F C 1.179 176.999 175.800 0.034 0.000 1.083 158 F CA 1.032 58.967 58.000 -0.108 0.000 1.395 158 F CB -0.109 38.555 39.000 -0.559 0.000 1.056 158 F HN 0.606 nan 8.300 nan 0.000 0.529 159 F N 0.032 120.053 119.950 0.118 0.000 2.668 159 F HA 0.431 4.957 4.527 -0.001 0.000 0.297 159 F C 0.884 176.681 175.800 -0.006 0.000 1.124 159 F CA -0.097 57.913 58.000 0.017 0.000 1.353 159 F CB 0.021 39.076 39.000 0.092 0.000 0.992 159 F HN -0.059 nan 8.300 nan 0.000 0.524 160 G N 0.310 109.217 108.800 0.179 0.000 2.770 160 G HA2 0.319 4.278 3.960 -0.001 0.000 0.686 160 G HA3 0.319 4.278 3.960 -0.001 0.000 0.686 160 G C -0.076 174.890 174.900 0.111 0.000 1.180 160 G CA -0.790 44.400 45.100 0.148 0.000 0.767 160 G HN 0.849 nan 8.290 nan 0.000 0.646 161 G N 0.061 108.916 108.800 0.093 0.000 2.601 161 G HA2 0.224 4.183 3.960 -0.001 0.000 0.252 161 G HA3 0.224 4.183 3.960 -0.001 0.000 0.252 161 G C 0.789 175.678 174.900 -0.018 0.000 1.294 161 G CA 0.904 46.041 45.100 0.062 0.000 0.912 161 G HN 2.415 nan 8.290 nan 0.000 0.574 162 S N -0.150 115.553 115.700 0.004 0.000 2.580 162 S HA 0.562 5.032 4.470 -0.001 0.000 0.274 162 S C 1.464 175.942 174.600 -0.203 0.000 1.329 162 S CA 0.744 58.918 58.200 -0.043 0.000 1.036 162 S CB 1.104 64.339 63.200 0.057 0.000 0.919 162 S HN 2.120 nan 8.310 nan 0.000 0.515 163 A N 4.025 126.619 122.820 -0.376 0.000 2.259 163 A HA 0.250 4.570 4.320 -0.001 0.000 0.208 163 A C -0.240 176.717 177.584 -1.044 0.000 1.201 163 A CA -0.368 51.158 52.037 -0.851 0.000 0.824 163 A CB -0.257 18.368 19.000 -0.624 0.000 0.838 163 A HN 0.789 nan 8.150 nan 0.000 0.485 164 W N -0.709 120.396 121.300 -0.325 0.000 2.532 164 W HA 0.576 5.235 4.660 -0.001 0.000 0.321 164 W C -0.022 176.527 176.519 0.050 0.000 1.037 164 W CA -0.706 56.542 57.345 -0.162 0.000 1.220 164 W CB 1.214 30.541 29.460 -0.221 0.000 1.361 164 W HN 0.105 nan 8.180 nan 0.000 0.468 165 Q N 3.392 123.260 119.800 0.113 0.000 2.333 165 Q HA 0.337 4.676 4.340 -0.001 0.000 0.265 165 Q C -0.660 175.304 176.000 -0.060 0.000 0.989 165 Q CA -0.927 54.823 55.803 -0.088 0.000 0.842 165 Q CB 1.292 29.639 28.738 -0.651 0.000 1.262 165 Q HN 0.214 nan 8.270 nan 0.000 0.451 166 K N 2.572 122.910 120.400 -0.102 0.000 2.350 166 K HA 0.215 4.534 4.320 -0.001 0.000 0.279 166 K C -1.131 175.432 176.600 -0.062 0.000 1.027 166 K CA 0.019 56.032 56.287 -0.458 0.000 0.969 166 K CB 0.745 32.884 32.500 -0.601 0.000 0.954 166 K HN 0.585 nan 8.250 nan 0.000 0.474 167 D N 3.758 124.197 120.400 0.065 0.000 2.440 167 D HA 0.127 4.766 4.640 -0.001 0.000 0.239 167 D C 0.008 176.339 176.300 0.052 0.000 1.084 167 D CA -0.267 53.851 54.000 0.196 0.000 0.843 167 D CB 1.133 42.199 40.800 0.443 0.000 1.097 167 D HN 0.526 nan 8.370 nan 0.000 0.531 168 E N 2.620 122.830 120.200 0.017 0.000 2.204 168 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 168 E C 1.453 178.045 176.600 -0.014 0.000 0.989 168 E CA 0.517 56.910 56.400 -0.013 0.000 0.824 168 E CB 0.232 29.926 29.700 -0.009 0.000 0.756 168 E HN 0.561 nan 8.360 nan 0.000 0.477 169 K N 0.615 121.008 120.400 -0.011 0.000 2.057 169 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 169 K C 1.688 178.249 176.600 -0.066 0.000 1.049 169 K CA 1.810 58.074 56.287 -0.039 0.000 0.931 169 K CB 0.085 32.556 32.500 -0.050 0.000 0.714 169 K HN 0.181 nan 8.250 nan 0.000 0.440 170 T N -2.903 111.601 114.554 -0.084 0.000 3.054 170 T HA 0.091 4.440 4.350 -0.001 0.000 0.255 170 T C 0.255 174.924 174.700 -0.052 0.000 1.035 170 T CA 0.024 62.055 62.100 -0.115 0.000 0.941 170 T CB -0.312 68.400 68.868 -0.261 0.000 1.026 170 T HN 0.450 nan 8.240 nan 0.000 0.533 171 N N 1.306 119.994 118.700 -0.021 0.000 2.738 171 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 171 N C -0.861 174.678 175.510 0.048 0.000 1.047 171 N CA 0.348 53.395 53.050 -0.004 0.000 0.707 171 N CB -0.442 38.045 38.487 -0.001 0.000 0.937 171 N HN 0.694 nan 8.380 nan 0.000 0.545 172 Q N -0.146 119.718 119.800 0.107 0.000 2.511 172 Q HA 0.369 4.709 4.340 -0.001 0.000 0.289 172 Q C -1.532 174.701 176.000 0.388 0.000 1.021 172 Q CA -0.651 55.326 55.803 0.291 0.000 0.785 172 Q CB 1.299 30.270 28.738 0.389 0.000 1.472 172 Q HN 0.213 nan 8.270 nan 0.000 0.411 173 Y N 0.248 120.775 120.300 0.378 0.000 2.420 173 Y HA 0.428 4.978 4.550 -0.001 0.000 0.334 173 Y C -0.464 175.720 175.900 0.473 0.000 1.094 173 Y CA -0.769 57.545 58.100 0.356 0.000 1.126 173 Y CB 1.038 39.609 38.460 0.186 0.000 1.217 173 Y HN 0.479 nan 8.280 nan 0.000 0.462 174 Y N 0.497 121.000 120.300 0.338 0.000 2.487 174 Y HA 0.727 5.277 4.550 -0.001 0.000 0.337 174 Y C -1.294 174.640 175.900 0.057 0.000 1.076 174 Y CA -1.910 56.125 58.100 -0.108 0.000 1.115 174 Y CB 0.786 38.727 38.460 -0.865 0.000 1.235 174 Y HN 0.489 nan 8.280 nan 0.000 0.468 175 L N 5.004 126.195 121.223 -0.052 0.000 2.305 175 L HA 0.365 4.705 4.340 -0.001 0.000 0.281 175 L C -0.634 176.111 176.870 -0.209 0.000 1.085 175 L CA -0.207 54.230 54.840 -0.673 0.000 0.813 175 L CB 0.179 41.693 42.059 -0.908 0.000 1.157 175 L HN 0.893 nan 8.230 nan 0.000 0.436 176 H N 3.590 122.422 119.070 -0.396 0.000 3.177 176 H HA 0.157 4.712 4.556 -0.001 0.000 0.314 176 H C -0.462 174.761 175.328 -0.175 0.000 1.059 176 H CA -0.609 55.336 56.048 -0.173 0.000 1.515 176 H CB -0.418 29.326 29.762 -0.030 0.000 1.672 176 H HN 0.745 nan 8.280 nan 0.000 0.514 177 Y N 1.918 122.040 120.300 -0.297 0.000 2.274 177 Y HA -0.178 4.371 4.550 -0.001 0.000 0.290 177 Y C 0.501 176.084 175.900 -0.529 0.000 1.145 177 Y CA 0.866 58.688 58.100 -0.465 0.000 1.203 177 Y CB 0.251 38.499 38.460 -0.354 0.000 0.984 177 Y HN 0.324 nan 8.280 nan 0.000 0.533 178 F N -0.941 119.036 119.950 0.046 0.000 2.637 178 F HA 0.480 5.006 4.527 -0.001 0.000 0.187 178 F C 1.041 176.915 175.800 0.123 0.000 1.055 178 F CA -0.672 57.187 58.000 -0.236 0.000 0.977 178 F CB -0.804 37.858 39.000 -0.563 0.000 2.212 178 F HN -0.324 nan 8.300 nan 0.000 0.645 179 A N 0.455 123.541 122.820 0.445 0.000 2.386 179 A HA 0.185 4.505 4.320 -0.001 0.000 0.246 179 A C 1.229 178.804 177.584 -0.015 0.000 1.089 179 A CA -0.081 52.170 52.037 0.356 0.000 0.790 179 A CB 0.021 19.213 19.000 0.319 0.000 1.042 179 A HN 0.738 nan 8.150 nan 0.000 0.497 180 K N -0.235 119.948 120.400 -0.362 0.000 2.280 180 K HA -0.178 4.141 4.320 -0.001 0.000 0.202 180 K C 0.780 177.246 176.600 -0.225 0.000 1.047 180 K CA 1.920 57.728 56.287 -0.798 0.000 0.942 180 K CB -0.148 32.052 32.500 -0.499 0.000 0.739 180 K HN 0.620 nan 8.250 nan 0.000 0.457 181 Q N 0.869 120.608 119.800 -0.102 0.000 2.415 181 Q HA 0.091 4.430 4.340 -0.001 0.000 0.206 181 Q C -0.184 175.769 176.000 -0.077 0.000 0.946 181 Q CA 0.509 56.266 55.803 -0.077 0.000 0.951 181 Q CB 0.715 29.436 28.738 -0.029 0.000 1.026 181 Q HN 0.408 nan 8.270 nan 0.000 0.510 182 Q N 1.324 121.107 119.800 -0.029 0.000 2.831 182 Q HA 0.230 4.569 4.340 -0.001 0.000 0.366 182 Q C -2.419 173.631 176.000 0.083 0.000 0.899 182 Q CA -1.847 53.980 55.803 0.040 0.000 0.987 182 Q CB 1.125 29.862 28.738 -0.002 0.000 1.382 182 Q HN 0.125 nan 8.270 nan 0.000 0.403 183 P HA -0.034 nan 4.420 nan 0.000 0.268 183 P C -0.666 176.834 177.300 0.332 0.000 1.204 183 P CA 0.047 63.132 63.100 -0.025 0.000 0.768 183 P CB 0.920 32.063 31.700 -0.928 0.000 0.842 184 D N 2.122 122.735 120.400 0.355 0.000 2.350 184 D HA 0.213 4.852 4.640 -0.001 0.000 0.249 184 D C 0.421 176.961 176.300 0.399 0.000 1.119 184 D CA 0.057 54.289 54.000 0.386 0.000 0.886 184 D CB 0.217 41.123 40.800 0.176 0.000 1.195 184 D HN 0.244 nan 8.370 nan 0.000 0.437 185 L N 2.355 123.736 121.223 0.263 0.000 2.417 185 L HA 0.152 4.492 4.340 -0.001 0.000 0.268 185 L C 0.739 177.588 176.870 -0.036 0.000 1.158 185 L CA -0.425 54.352 54.840 -0.105 0.000 0.819 185 L CB 0.416 42.411 42.059 -0.106 0.000 1.112 185 L HN 0.343 nan 8.230 nan 0.000 0.458 186 N N 1.626 120.031 118.700 -0.493 0.000 2.602 186 N HA 0.025 4.765 4.740 -0.001 0.000 0.238 186 N C 0.249 175.581 175.510 -0.297 0.000 1.084 186 N CA -0.170 52.523 53.050 -0.596 0.000 0.952 186 N CB 0.273 38.195 38.487 -0.942 0.000 1.244 186 N HN 0.416 nan 8.380 nan 0.000 0.512 187 W N 1.315 122.512 121.300 -0.173 0.000 2.611 187 W HA 0.012 4.672 4.660 -0.001 0.000 0.251 187 W C 1.060 177.356 176.519 -0.372 0.000 1.265 187 W CA 0.158 57.300 57.345 -0.339 0.000 1.295 187 W CB 0.263 29.578 29.460 -0.241 0.000 1.129 187 W HN 0.490 nan 8.180 nan 0.000 0.630 188 D N -0.724 119.759 120.400 0.138 0.000 2.348 188 D HA -0.102 4.538 4.640 -0.001 0.000 0.216 188 D C 0.511 176.784 176.300 -0.046 0.000 0.970 188 D CA 0.872 54.975 54.000 0.172 0.000 0.889 188 D CB -0.336 40.624 40.800 0.266 0.000 0.912 188 D HN 0.006 nan 8.370 nan 0.000 0.524 189 N N 0.934 119.500 118.700 -0.224 0.000 2.420 189 N HA 0.071 4.811 4.740 -0.001 0.000 0.249 189 N C -1.937 173.326 175.510 -0.412 0.000 1.033 189 N CA -1.830 51.036 53.050 -0.306 0.000 0.944 189 N CB 1.841 40.072 38.487 -0.425 0.000 1.113 189 N HN -0.211 nan 8.380 nan 0.000 0.502 190 P HA -0.151 nan 4.420 nan 0.000 0.217 190 P C 0.712 177.770 177.300 -0.403 0.000 1.148 190 P CA 1.562 64.478 63.100 -0.307 0.000 0.828 190 P CB 0.369 31.967 31.700 -0.169 0.000 0.783 191 K N -0.824 119.337 120.400 -0.399 0.000 2.148 191 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 191 K C 1.936 178.131 176.600 -0.676 0.000 1.050 191 K CA 1.055 57.097 56.287 -0.407 0.000 0.942 191 K CB -0.758 31.582 32.500 -0.267 0.000 0.724 191 K HN 0.051 nan 8.250 nan 0.000 0.446 192 V N 1.729 121.034 119.914 -1.015 0.000 2.270 192 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 192 V C 2.274 177.694 176.094 -1.123 0.000 1.043 192 V CA 1.623 63.130 62.300 -1.323 0.000 1.014 192 V CB -0.455 30.555 31.823 -1.354 0.000 0.645 192 V HN 0.294 nan 8.190 nan 0.000 0.447 193 R N -0.330 119.494 120.500 -1.127 0.000 2.091 193 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 193 R C 2.362 177.874 176.300 -1.314 0.000 1.136 193 R CA 1.410 56.682 56.100 -1.379 0.000 0.959 193 R CB -0.456 29.191 30.300 -1.088 0.000 0.856 193 R HN 0.496 nan 8.270 nan 0.000 0.437 194 Q N 0.707 120.039 119.800 -0.780 0.000 2.124 194 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 194 Q C 1.613 177.412 176.000 -0.335 0.000 0.977 194 Q CA 1.365 56.897 55.803 -0.452 0.000 0.850 194 Q CB -0.249 28.343 28.738 -0.243 0.000 0.901 194 Q HN 0.322 nan 8.270 nan 0.000 0.429 195 D N 0.272 120.449 120.400 -0.372 0.000 2.144 195 D HA -0.064 4.576 4.640 -0.001 0.000 0.200 195 D C 2.108 178.328 176.300 -0.133 0.000 0.978 195 D CA 0.564 54.465 54.000 -0.166 0.000 0.833 195 D CB -0.073 40.626 40.800 -0.168 0.000 0.961 195 D HN 0.187 nan 8.370 nan 0.000 0.470 196 L N -0.084 120.912 121.223 -0.379 0.000 2.056 196 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 196 L C 2.377 179.218 176.870 -0.048 0.000 1.078 196 L CA 0.850 55.513 54.840 -0.296 0.000 0.749 196 L CB -0.474 41.248 42.059 -0.561 0.000 0.901 196 L HN 0.077 nan 8.230 nan 0.000 0.433 197 Y N 0.116 120.351 120.300 -0.109 0.000 2.224 197 Y HA -0.164 4.386 4.550 -0.001 0.000 0.289 197 Y C 2.677 178.598 175.900 0.036 0.000 1.146 197 Y CA 0.479 58.576 58.100 -0.005 0.000 1.182 197 Y CB -1.318 37.133 38.460 -0.014 0.000 0.983 197 Y HN 0.119 nan 8.280 nan 0.000 0.524 198 A N -0.013 122.902 122.820 0.158 0.000 1.933 198 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 198 A C 2.411 180.080 177.584 0.142 0.000 1.175 198 A CA 1.775 53.891 52.037 0.130 0.000 0.628 198 A CB -0.709 18.340 19.000 0.081 0.000 0.814 198 A HN 0.381 nan 8.150 nan 0.000 0.444 199 M N -0.119 119.545 119.600 0.107 0.000 2.117 199 M HA -0.071 4.409 4.480 -0.001 0.000 0.262 199 M C 1.928 178.397 176.300 0.282 0.000 1.065 199 M CA 1.654 57.023 55.300 0.115 0.000 1.114 199 M CB -0.852 31.718 32.600 -0.049 0.000 1.361 199 M HN 0.435 nan 8.290 nan 0.000 0.408 200 L N -0.292 121.082 121.223 0.252 0.000 2.046 200 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 200 L C 2.617 179.639 176.870 0.254 0.000 1.077 200 L CA 1.290 56.306 54.840 0.294 0.000 0.747 200 L CB -0.659 41.559 42.059 0.265 0.000 0.896 200 L HN 0.326 nan 8.230 nan 0.000 0.432 201 R N -0.759 119.872 120.500 0.219 0.000 2.096 201 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 201 R C 2.272 178.681 176.300 0.181 0.000 1.127 201 R CA 1.597 57.816 56.100 0.199 0.000 0.968 201 R CB -0.537 29.895 30.300 0.220 0.000 0.861 201 R HN 0.221 nan 8.270 nan 0.000 0.440 202 F N 0.084 120.036 119.950 0.004 0.000 2.126 202 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 202 F C 1.477 177.138 175.800 -0.232 0.000 1.096 202 F CA 1.495 59.396 58.000 -0.165 0.000 1.255 202 F CB -0.215 38.598 39.000 -0.312 0.000 0.997 202 F HN -0.007 nan 8.300 nan 0.000 0.479 203 W N 0.147 121.532 121.300 0.142 0.000 2.453 203 W HA 0.041 4.701 4.660 -0.001 0.000 0.289 203 W C 2.243 178.771 176.519 0.015 0.000 1.215 203 W CA 0.636 58.012 57.345 0.051 0.000 1.297 203 W CB -0.542 29.051 29.460 0.222 0.000 1.113 203 W HN -0.063 nan 8.180 nan 0.000 0.551 204 L N 0.126 121.444 121.223 0.159 0.000 2.141 204 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 204 L C 1.502 178.404 176.870 0.054 0.000 1.094 204 L CA 1.055 55.858 54.840 -0.062 0.000 0.763 204 L CB -0.607 41.069 42.059 -0.638 0.000 0.908 204 L HN -0.091 nan 8.230 nan 0.000 0.437 205 D N 0.018 120.473 120.400 0.093 0.000 2.371 205 D HA -0.097 4.542 4.640 -0.001 0.000 0.221 205 D C 1.719 178.049 176.300 0.051 0.000 0.986 205 D CA 0.794 54.875 54.000 0.134 0.000 0.899 205 D CB 0.053 40.913 40.800 0.099 0.000 0.902 205 D HN 0.294 nan 8.370 nan 0.000 0.530 206 K N -0.425 119.989 120.400 0.023 0.000 2.487 206 K HA 0.171 4.490 4.320 -0.001 0.000 0.192 206 K C 1.043 177.705 176.600 0.103 0.000 1.027 206 K CA 0.418 56.733 56.287 0.047 0.000 1.054 206 K CB 0.680 33.252 32.500 0.120 0.000 0.824 206 K HN 0.101 nan 8.250 nan 0.000 0.510 207 G N 1.644 110.514 108.800 0.117 0.000 2.144 207 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 207 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 207 G C 0.200 175.159 174.900 0.098 0.000 0.988 207 G CA 0.054 45.212 45.100 0.098 0.000 0.659 207 G HN 0.196 nan 8.290 nan 0.000 0.522 208 V N -1.146 118.859 119.914 0.152 0.000 2.740 208 V HA 0.696 4.815 4.120 -0.001 0.000 0.303 208 V C 1.168 177.350 176.094 0.147 0.000 1.054 208 V CA 0.977 63.371 62.300 0.156 0.000 1.106 208 V CB 1.467 33.434 31.823 0.241 0.000 0.957 208 V HN 0.356 nan 8.190 nan 0.000 0.486 209 S N 2.710 118.502 115.700 0.154 0.000 2.535 209 S HA 0.475 4.944 4.470 -0.001 0.000 0.214 209 S C 0.703 175.545 174.600 0.403 0.000 0.980 209 S CA 0.470 58.804 58.200 0.223 0.000 0.907 209 S CB 0.337 63.575 63.200 0.064 0.000 0.790 209 S HN 1.432 nan 8.310 nan 0.000 0.510 210 G N 0.642 109.641 108.800 0.331 0.000 2.698 210 G HA2 0.637 4.596 3.960 -0.001 0.000 0.293 210 G HA3 0.637 4.596 3.960 -0.001 0.000 0.293 210 G C -1.928 173.069 174.900 0.161 0.000 1.437 210 G CA -0.718 44.575 45.100 0.322 0.000 0.852 210 G HN 0.176 nan 8.290 nan 0.000 0.499 211 L N 1.144 122.383 121.223 0.027 0.000 2.385 211 L HA 0.644 4.983 4.340 -0.001 0.000 0.273 211 L C -0.196 176.458 176.870 -0.360 0.000 0.990 211 L CA -1.080 53.637 54.840 -0.205 0.000 0.821 211 L CB 2.417 44.251 42.059 -0.376 0.000 1.279 211 L HN 0.416 nan 8.230 nan 0.000 0.412 212 R N 3.085 123.307 120.500 -0.463 0.000 2.310 212 R HA 0.406 4.745 4.340 -0.001 0.000 0.324 212 R C -1.672 174.358 176.300 -0.450 0.000 0.955 212 R CA -0.505 55.232 56.100 -0.604 0.000 0.830 212 R CB 0.808 30.489 30.300 -1.032 0.000 1.154 212 R HN 0.365 nan 8.270 nan 0.000 0.458 213 F N 2.936 122.776 119.950 -0.183 0.000 2.413 213 F HA 0.125 4.651 4.527 -0.001 0.000 0.359 213 F C 0.896 176.685 175.800 -0.019 0.000 1.122 213 F CA -0.410 57.580 58.000 -0.018 0.000 1.160 213 F CB 0.799 39.811 39.000 0.020 0.000 1.146 213 F HN 0.478 nan 8.300 nan 0.000 0.514 214 D N 2.090 122.625 120.400 0.225 0.000 2.425 214 D HA -0.021 4.618 4.640 -0.001 0.000 0.247 214 D C 0.791 177.186 176.300 0.158 0.000 1.147 214 D CA 0.624 54.742 54.000 0.198 0.000 0.879 214 D CB 0.736 41.709 40.800 0.289 0.000 1.179 214 D HN 0.640 nan 8.370 nan 0.000 0.456 215 T N 2.732 117.325 114.554 0.064 0.000 3.479 215 T HA -0.225 4.124 4.350 -0.001 0.000 0.396 215 T C 1.112 175.768 174.700 -0.072 0.000 0.768 215 T CA 0.687 62.820 62.100 0.056 0.000 1.954 215 T CB -1.201 67.778 68.868 0.184 0.000 1.731 215 T HN 0.375 nan 8.240 nan 0.000 0.661 216 V N 1.368 121.143 119.914 -0.232 0.000 2.594 216 V HA 0.060 4.179 4.120 -0.001 0.000 0.253 216 V C 2.416 177.949 176.094 -0.935 0.000 1.069 216 V CA 2.570 64.450 62.300 -0.699 0.000 1.082 216 V CB -0.696 30.859 31.823 -0.447 0.000 0.680 216 V HN 0.933 nan 8.190 nan 0.000 0.469 217 A N -0.496 122.001 122.820 -0.539 0.000 2.238 217 A HA 0.023 4.343 4.320 -0.001 0.000 0.208 217 A C 1.962 179.469 177.584 -0.128 0.000 1.177 217 A CA 1.166 52.998 52.037 -0.341 0.000 0.804 217 A CB -0.528 18.311 19.000 -0.269 0.000 0.823 217 A HN 0.688 nan 8.150 nan 0.000 0.482 218 T N -4.635 109.871 114.554 -0.080 0.000 3.105 218 T HA 0.163 4.512 4.350 -0.001 0.000 0.253 218 T C 1.260 176.112 174.700 0.253 0.000 1.047 218 T CA -0.063 62.157 62.100 0.201 0.000 0.944 218 T CB -0.798 68.347 68.868 0.461 0.000 1.016 218 T HN 0.536 nan 8.240 nan 0.000 0.544 219 Y N 1.540 121.798 120.300 -0.069 0.000 2.256 219 Y HA -0.001 4.548 4.550 -0.001 0.000 0.288 219 Y C 1.886 177.788 175.900 0.002 0.000 1.155 219 Y CA 0.263 58.180 58.100 -0.304 0.000 1.203 219 Y CB 0.084 37.912 38.460 -1.054 0.000 0.980 219 Y HN 0.289 nan 8.280 nan 0.000 0.530 220 S N 0.991 116.827 115.700 0.226 0.000 2.430 220 S HA 0.267 4.737 4.470 -0.001 0.000 0.289 220 S C -0.421 174.291 174.600 0.187 0.000 1.143 220 S CA -0.899 57.442 58.200 0.235 0.000 1.067 220 S CB 0.329 63.547 63.200 0.030 0.000 0.964 220 S HN 0.001 nan 8.310 nan 0.000 0.485 221 K N 3.572 124.079 120.400 0.179 0.000 2.098 221 K HA 0.480 4.799 4.320 -0.001 0.000 0.257 221 K C -0.262 176.341 176.600 0.005 0.000 0.999 221 K CA -0.516 55.808 56.287 0.062 0.000 0.924 221 K CB 0.484 32.855 32.500 -0.216 0.000 1.028 221 K HN 0.636 nan 8.250 nan 0.000 0.466 222 I N 3.937 124.532 120.570 0.042 0.000 2.452 222 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 222 I C -1.931 174.080 176.117 -0.177 0.000 1.079 222 I CA -1.992 59.323 61.300 0.024 0.000 1.387 222 I CB 0.695 38.812 38.000 0.196 0.000 1.404 222 I HN 0.287 nan 8.210 nan 0.000 0.522 223 P HA -0.037 nan 4.420 nan 0.000 0.260 223 P C -0.278 176.929 177.300 -0.156 0.000 1.172 223 P CA 0.511 63.519 63.100 -0.154 0.000 0.760 223 P CB 0.254 31.921 31.700 -0.055 0.000 0.773 224 D N 1.399 121.669 120.400 -0.217 0.000 3.028 224 D HA -0.220 4.420 4.640 -0.001 0.000 0.207 224 D C 0.082 176.395 176.300 0.021 0.000 1.100 224 D CA 0.658 54.608 54.000 -0.082 0.000 0.995 224 D CB -1.994 38.799 40.800 -0.012 0.000 1.108 224 D HN 0.534 nan 8.370 nan 0.000 0.421 225 F N -1.411 118.578 119.950 0.065 0.000 2.829 225 F HA -0.224 4.302 4.527 -0.001 0.000 0.237 225 F C -1.317 174.441 175.800 -0.071 0.000 1.017 225 F CA 0.221 58.229 58.000 0.013 0.000 0.882 225 F CB -1.341 37.648 39.000 -0.017 0.000 0.795 225 F HN 0.066 nan 8.300 nan 0.000 0.848 226 P HA 0.050 nan 4.420 nan 0.000 0.274 226 P C -0.126 177.227 177.300 0.089 0.000 1.237 226 P CA -0.208 62.942 63.100 0.085 0.000 0.793 226 P CB 0.702 32.453 31.700 0.085 0.000 0.977 227 N N 0.091 118.816 118.700 0.042 0.000 2.374 227 N HA 0.086 4.825 4.740 -0.001 0.000 0.241 227 N C 0.005 175.597 175.510 0.136 0.000 1.262 227 N CA -0.226 52.860 53.050 0.061 0.000 0.880 227 N CB 0.040 38.541 38.487 0.023 0.000 1.105 227 N HN 0.343 nan 8.380 nan 0.000 0.438 228 L N 0.973 122.303 121.223 0.178 0.000 2.375 228 L HA 0.270 4.609 4.340 -0.001 0.000 0.271 228 L C 1.136 178.055 176.870 0.081 0.000 1.107 228 L CA -0.783 54.149 54.840 0.154 0.000 0.806 228 L CB 0.909 43.064 42.059 0.160 0.000 1.146 228 L HN 0.662 nan 8.230 nan 0.000 0.447 229 T N -1.533 113.056 114.554 0.059 0.000 2.766 229 T HA 0.024 4.373 4.350 -0.001 0.000 0.295 229 T C 0.758 175.475 174.700 0.029 0.000 1.024 229 T CA -0.495 61.627 62.100 0.036 0.000 1.018 229 T CB 1.057 69.940 68.868 0.026 0.000 1.002 229 T HN 0.509 nan 8.240 nan 0.000 0.532 230 Q N -0.119 119.693 119.800 0.020 0.000 2.096 230 Q HA -0.119 4.221 4.340 -0.001 0.000 0.204 230 Q C 2.360 178.369 176.000 0.016 0.000 0.982 230 Q CA 1.748 57.561 55.803 0.017 0.000 0.850 230 Q CB -0.583 28.162 28.738 0.011 0.000 0.901 230 Q HN 0.776 nan 8.270 nan 0.000 0.422 231 Q N -0.021 119.785 119.800 0.010 0.000 2.046 231 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 231 Q C 1.881 177.880 176.000 -0.001 0.000 0.975 231 Q CA 1.738 57.542 55.803 0.002 0.000 0.836 231 Q CB -0.099 28.637 28.738 -0.002 0.000 0.896 231 Q HN 0.494 nan 8.270 nan 0.000 0.428 232 Q N -0.771 119.031 119.800 0.003 0.000 2.181 232 Q HA -0.145 4.194 4.340 -0.001 0.000 0.205 232 Q C 1.660 177.663 176.000 0.004 0.000 0.980 232 Q CA 0.878 56.676 55.803 -0.007 0.000 0.862 232 Q CB -0.093 28.651 28.738 0.010 0.000 0.905 232 Q HN 0.229 nan 8.270 nan 0.000 0.429 233 L N 0.945 122.186 121.223 0.031 0.000 2.201 233 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 233 L C 1.552 178.490 176.870 0.113 0.000 1.105 233 L CA 1.725 56.605 54.840 0.066 0.000 0.775 233 L CB -0.206 41.877 42.059 0.039 0.000 0.913 233 L HN 0.047 nan 8.230 nan 0.000 0.440 234 K N -0.940 119.490 120.400 0.050 0.000 2.439 234 K HA -0.038 4.282 4.320 -0.001 0.000 0.197 234 K C 0.477 177.060 176.600 -0.029 0.000 1.041 234 K CA 0.523 56.831 56.287 0.034 0.000 0.970 234 K CB 0.043 32.546 32.500 0.005 0.000 0.773 234 K HN 0.117 nan 8.250 nan 0.000 0.479 235 N N -0.001 118.649 118.700 -0.083 0.000 2.666 235 N HA 0.013 4.752 4.740 -0.001 0.000 0.253 235 N C 0.086 175.398 175.510 -0.330 0.000 1.621 235 N CA -0.351 52.556 53.050 -0.239 0.000 0.785 235 N CB -0.031 38.341 38.487 -0.191 0.000 1.332 235 N HN -0.014 nan 8.380 nan 0.000 0.514 236 F N 0.120 119.850 119.950 -0.366 0.000 2.293 236 F HA 0.215 4.742 4.527 -0.001 0.000 0.300 236 F C 1.906 177.162 175.800 -0.907 0.000 1.086 236 F CA 0.817 58.413 58.000 -0.672 0.000 1.375 236 F CB -0.599 37.909 39.000 -0.820 0.000 1.045 236 F HN 0.180 nan 8.300 nan 0.000 0.516 237 A N 1.346 123.476 122.820 -1.151 0.000 1.940 237 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 237 A C 2.500 179.894 177.584 -0.318 0.000 1.176 237 A CA 1.983 53.678 52.037 -0.570 0.000 0.631 237 A CB -1.436 17.445 19.000 -0.199 0.000 0.814 237 A HN 0.555 nan 8.150 nan 0.000 0.446 238 A N -0.593 122.031 122.820 -0.327 0.000 1.930 238 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 238 A C 1.889 179.387 177.584 -0.143 0.000 1.175 238 A CA 1.565 53.484 52.037 -0.197 0.000 0.627 238 A CB -0.344 18.549 19.000 -0.178 0.000 0.815 238 A HN 0.443 nan 8.150 nan 0.000 0.443 239 E N -0.476 119.596 120.200 -0.213 0.000 2.150 239 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 239 E C 1.419 178.025 176.600 0.010 0.000 0.985 239 E CA 0.975 57.307 56.400 -0.114 0.000 0.814 239 E CB -0.458 29.156 29.700 -0.143 0.000 0.752 239 E HN 0.759 nan 8.360 nan 0.000 0.466 240 Y N 0.928 121.127 120.300 -0.169 0.000 2.616 240 Y HA -0.036 4.513 4.550 -0.001 0.000 0.296 240 Y C 2.232 178.124 175.900 -0.013 0.000 1.154 240 Y CA 1.077 59.068 58.100 -0.181 0.000 1.325 240 Y CB -0.894 37.266 38.460 -0.500 0.000 1.007 240 Y HN 0.063 nan 8.280 nan 0.000 0.542 241 T N -4.050 110.579 114.554 0.124 0.000 3.086 241 T HA 0.102 4.451 4.350 -0.001 0.000 0.250 241 T C 1.069 175.819 174.700 0.083 0.000 1.074 241 T CA -0.142 62.018 62.100 0.100 0.000 0.988 241 T CB -0.104 68.804 68.868 0.066 0.000 0.988 241 T HN 0.117 nan 8.240 nan 0.000 0.530 242 K N 1.703 122.150 120.400 0.077 0.000 2.520 242 K HA 0.307 4.626 4.320 -0.001 0.000 0.205 242 K C 1.055 177.682 176.600 0.046 0.000 1.035 242 K CA -0.474 55.845 56.287 0.054 0.000 1.188 242 K CB 0.188 32.716 32.500 0.046 0.000 0.894 242 K HN 0.457 nan 8.250 nan 0.000 0.497 243 G N 2.753 111.582 108.800 0.048 0.000 2.353 243 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.239 243 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.239 243 G C -1.277 173.600 174.900 -0.038 0.000 1.295 243 G CA -0.934 44.181 45.100 0.024 0.000 0.884 243 G HN 0.042 nan 8.290 nan 0.000 0.537 244 P HA -0.038 nan 4.420 nan 0.000 0.234 244 P C 0.482 177.696 177.300 -0.145 0.000 1.167 244 P CA 0.702 63.761 63.100 -0.069 0.000 0.763 244 P CB 0.512 32.187 31.700 -0.042 0.000 0.835 245 N N -0.935 117.610 118.700 -0.259 0.000 2.197 245 N HA 0.065 4.805 4.740 -0.001 0.000 0.228 245 N C 1.261 176.382 175.510 -0.649 0.000 1.212 245 N CA -0.286 52.447 53.050 -0.529 0.000 0.883 245 N CB 0.211 38.172 38.487 -0.875 0.000 1.107 245 N HN 0.038 nan 8.380 nan 0.000 0.519 246 I N 1.389 121.736 120.570 -0.372 0.000 2.179 246 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 246 I C 1.753 177.647 176.117 -0.372 0.000 1.088 246 I CA 1.990 63.092 61.300 -0.330 0.000 1.357 246 I CB -0.131 37.687 38.000 -0.302 0.000 1.051 246 I HN 0.123 nan 8.210 nan 0.000 0.409 247 H N -0.609 118.315 119.070 -0.245 0.000 2.428 247 H HA -0.033 4.523 4.556 -0.001 0.000 0.296 247 H C 2.302 177.554 175.328 -0.126 0.000 1.062 247 H CA 1.400 57.296 56.048 -0.254 0.000 1.350 247 H CB -0.154 29.403 29.762 -0.342 0.000 1.403 247 H HN 0.253 nan 8.280 nan 0.000 0.533 248 R N 0.443 120.914 120.500 -0.049 0.000 2.081 248 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 248 R C 1.359 177.778 176.300 0.198 0.000 1.131 248 R CA 1.625 57.736 56.100 0.018 0.000 0.960 248 R CB -0.356 29.905 30.300 -0.065 0.000 0.856 248 R HN 0.470 nan 8.270 nan 0.000 0.436 249 Y N -0.243 120.123 120.300 0.111 0.000 2.200 249 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 249 Y C 2.484 178.505 175.900 0.203 0.000 1.137 249 Y CA 0.556 58.791 58.100 0.225 0.000 1.163 249 Y CB 0.097 38.701 38.460 0.241 0.000 0.988 249 Y HN -0.080 nan 8.280 nan 0.000 0.518 250 V N 0.761 120.806 119.914 0.218 0.000 2.358 250 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 250 V C 2.116 178.258 176.094 0.080 0.000 1.047 250 V CA 2.045 64.400 62.300 0.092 0.000 1.035 250 V CB -0.679 31.137 31.823 -0.011 0.000 0.658 250 V HN 0.551 nan 8.190 nan 0.000 0.452 251 N N 0.264 119.015 118.700 0.086 0.000 2.188 251 N HA -0.236 4.503 4.740 -0.001 0.000 0.184 251 N C 2.018 177.582 175.510 0.090 0.000 1.018 251 N CA 1.655 54.745 53.050 0.066 0.000 0.858 251 N CB 0.040 38.556 38.487 0.049 0.000 0.989 251 N HN 0.682 nan 8.380 nan 0.000 0.426 252 E N 0.601 120.896 120.200 0.158 0.000 2.077 252 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 252 E C 2.174 178.790 176.600 0.026 0.000 0.989 252 E CA 0.875 57.371 56.400 0.160 0.000 0.800 252 E CB -0.126 29.751 29.700 0.295 0.000 0.746 252 E HN 0.401 nan 8.360 nan 0.000 0.452 253 M N 0.651 120.274 119.600 0.038 0.000 2.159 253 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 253 M C 1.924 178.134 176.300 -0.151 0.000 1.063 253 M CA 1.927 57.068 55.300 -0.266 0.000 1.110 253 M CB -0.135 32.520 32.600 0.092 0.000 1.374 253 M HN 0.074 nan 8.290 nan 0.000 0.411 254 N N 0.012 118.703 118.700 -0.015 0.000 2.106 254 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 254 N C 1.497 177.050 175.510 0.073 0.000 1.029 254 N CA 1.578 54.654 53.050 0.044 0.000 0.848 254 N CB 0.045 38.558 38.487 0.044 0.000 1.007 254 N HN 0.327 nan 8.380 nan 0.000 0.423 255 K N 0.129 120.561 120.400 0.054 0.000 2.057 255 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 255 K C 1.547 178.254 176.600 0.179 0.000 1.049 255 K CA 1.344 57.687 56.287 0.093 0.000 0.931 255 K CB -0.059 32.485 32.500 0.074 0.000 0.714 255 K HN 0.433 nan 8.250 nan 0.000 0.440 256 E N -0.014 120.203 120.200 0.027 0.000 2.385 256 E HA -0.037 4.313 4.350 -0.001 0.000 0.194 256 E C 1.421 177.961 176.600 -0.100 0.000 1.013 256 E CA 0.561 56.941 56.400 -0.033 0.000 0.866 256 E CB 0.605 30.212 29.700 -0.154 0.000 0.832 256 E HN 0.067 nan 8.360 nan 0.000 0.500 257 V N -0.108 119.813 119.914 0.011 0.000 3.442 257 V HA -0.047 4.072 4.120 -0.001 0.000 0.205 257 V C 1.905 178.245 176.094 0.410 0.000 1.320 257 V CA -0.051 62.342 62.300 0.156 0.000 1.306 257 V CB -0.316 31.535 31.823 0.046 0.000 1.267 257 V HN 0.084 nan 8.190 nan 0.000 0.538 258 L N 1.817 123.209 121.223 0.280 0.000 2.043 258 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 258 L C 2.517 179.591 176.870 0.340 0.000 1.075 258 L CA 2.219 57.245 54.840 0.309 0.000 0.752 258 L CB -0.959 41.225 42.059 0.208 0.000 0.891 258 L HN 0.592 nan 8.230 nan 0.000 0.432 259 S N -1.794 114.059 115.700 0.257 0.000 2.603 259 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 259 S C 1.242 175.850 174.600 0.013 0.000 0.972 259 S CA 0.523 58.791 58.200 0.114 0.000 0.935 259 S CB -0.591 62.607 63.200 -0.002 0.000 0.769 259 S HN 0.518 nan 8.310 nan 0.000 0.536 260 H N -0.305 118.847 119.070 0.137 0.000 2.551 260 H HA 0.426 4.982 4.556 -0.001 0.000 0.271 260 H C -0.736 174.428 175.328 -0.274 0.000 0.984 260 H CA 0.042 56.046 56.048 -0.074 0.000 1.164 260 H CB 0.045 29.702 29.762 -0.176 0.000 1.437 260 H HN 0.466 nan 8.280 nan 0.000 0.550 261 Y N -1.034 119.392 120.300 0.209 0.000 2.581 261 Y HA 0.228 4.778 4.550 -0.001 0.000 0.345 261 Y C -0.500 175.523 175.900 0.205 0.000 1.036 261 Y CA -1.779 56.438 58.100 0.195 0.000 1.042 261 Y CB 1.317 39.901 38.460 0.206 0.000 1.289 261 Y HN -0.130 nan 8.280 nan 0.000 0.471 262 D N 2.842 123.474 120.400 0.386 0.000 2.500 262 D HA 0.396 5.035 4.640 -0.001 0.000 0.219 262 D C -0.851 175.737 176.300 0.481 0.000 1.137 262 D CA -0.012 54.220 54.000 0.387 0.000 0.946 262 D CB -0.366 40.631 40.800 0.328 0.000 1.022 262 D HN 0.516 nan 8.370 nan 0.000 0.518 263 I N -1.092 119.750 120.570 0.454 0.000 3.145 263 I HA 0.883 5.053 4.170 -0.001 0.000 0.313 263 I C -0.900 175.382 176.117 0.275 0.000 1.122 263 I CA -1.658 59.911 61.300 0.448 0.000 0.987 263 I CB 2.163 40.347 38.000 0.307 0.000 1.236 263 I HN 0.158 nan 8.210 nan 0.000 0.453 264 A N 1.807 124.749 122.820 0.204 0.000 2.304 264 A HA 0.768 5.087 4.320 -0.001 0.000 0.323 264 A C -0.178 177.313 177.584 -0.155 0.000 1.195 264 A CA -0.411 51.416 52.037 -0.351 0.000 0.826 264 A CB 0.783 19.559 19.000 -0.372 0.000 1.184 264 A HN 0.830 nan 8.150 nan 0.000 0.496 265 T N -0.218 114.185 114.554 -0.253 0.000 2.807 265 T HA 0.763 5.112 4.350 -0.001 0.000 0.279 265 T C -0.275 174.367 174.700 -0.096 0.000 0.993 265 T CA -0.105 61.980 62.100 -0.025 0.000 0.970 265 T CB 1.560 70.547 68.868 0.199 0.000 0.950 265 T HN 1.442 nan 8.240 nan 0.000 0.441 266 A N 2.054 124.776 122.820 -0.162 0.000 2.337 266 A HA 0.905 5.224 4.320 -0.001 0.000 0.329 266 A C 0.333 177.768 177.584 -0.249 0.000 1.146 266 A CA -0.830 50.968 52.037 -0.398 0.000 0.800 266 A CB 1.139 19.544 19.000 -0.993 0.000 1.220 266 A HN 1.334 nan 8.150 nan 0.000 0.472 267 G N 0.999 109.725 108.800 -0.123 0.000 2.502 267 G HA2 0.485 4.444 3.960 -0.001 0.000 0.311 267 G HA3 0.485 4.444 3.960 -0.001 0.000 0.311 267 G C -0.478 174.394 174.900 -0.046 0.000 1.270 267 G CA -0.267 44.864 45.100 0.051 0.000 0.948 267 G HN 0.660 nan 8.290 nan 0.000 0.487 268 E N 3.472 123.632 120.200 -0.067 0.000 2.003 268 E HA 0.078 4.428 4.350 -0.001 0.000 0.279 268 E C 0.379 177.086 176.600 0.178 0.000 1.132 268 E CA -0.405 56.118 56.400 0.205 0.000 0.888 268 E CB 0.361 30.169 29.700 0.181 0.000 1.056 268 E HN 0.590 nan 8.360 nan 0.000 0.399 269 I N 2.768 123.504 120.570 0.277 0.000 2.966 269 I HA 0.312 4.482 4.170 -0.001 0.000 0.323 269 I C -0.070 176.157 176.117 0.184 0.000 1.253 269 I CA -0.865 60.476 61.300 0.068 0.000 1.089 269 I CB -0.404 37.552 38.000 -0.073 0.000 1.812 269 I HN 0.156 nan 8.210 nan 0.000 0.534 270 F N 3.723 123.680 119.950 0.012 0.000 2.529 270 F HA 0.488 5.014 4.527 -0.001 0.000 0.365 270 F C 1.479 177.242 175.800 -0.062 0.000 1.102 270 F CA 1.637 59.562 58.000 -0.125 0.000 1.271 270 F CB 0.822 39.551 39.000 -0.451 0.000 1.120 270 F HN 0.618 nan 8.300 nan 0.000 0.579 271 G N 3.303 111.622 108.800 -0.802 0.000 2.241 271 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 271 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 271 G C -0.140 174.616 174.900 -0.240 0.000 0.998 271 G CA -0.049 44.746 45.100 -0.508 0.000 0.621 271 G HN 0.758 nan 8.290 nan 0.000 0.519 272 V N 3.300 123.137 119.914 -0.129 0.000 2.479 272 V HA 0.366 4.485 4.120 -0.001 0.000 0.281 272 V C -1.227 174.850 176.094 -0.027 0.000 1.031 272 V CA -0.874 61.415 62.300 -0.019 0.000 1.038 272 V CB 1.015 32.878 31.823 0.067 0.000 0.981 272 V HN 0.184 nan 8.190 nan 0.000 0.478 273 P HA 0.017 nan 4.420 nan 0.000 0.266 273 P C 0.711 178.014 177.300 0.006 0.000 1.195 273 P CA -0.252 62.830 63.100 -0.029 0.000 0.768 273 P CB 0.594 32.281 31.700 -0.021 0.000 0.838 274 L N 3.319 124.532 121.223 -0.018 0.000 2.043 274 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 274 L C 1.442 178.327 176.870 0.025 0.000 1.075 274 L CA 2.063 56.901 54.840 -0.004 0.000 0.752 274 L CB -0.957 41.076 42.059 -0.043 0.000 0.891 274 L HN 0.316 nan 8.230 nan 0.000 0.432 275 D N -0.751 119.656 120.400 0.012 0.000 2.221 275 D HA -0.205 4.434 4.640 -0.001 0.000 0.204 275 D C 2.059 178.380 176.300 0.035 0.000 0.982 275 D CA 1.249 55.259 54.000 0.017 0.000 0.857 275 D CB -0.019 40.782 40.800 0.002 0.000 0.934 275 D HN 0.604 nan 8.370 nan 0.000 0.475 276 Q N -0.296 119.540 119.800 0.059 0.000 2.408 276 Q HA 0.035 4.375 4.340 -0.001 0.000 0.205 276 Q C 2.067 178.173 176.000 0.178 0.000 0.919 276 Q CA 0.328 56.181 55.803 0.083 0.000 0.932 276 Q CB 0.341 29.136 28.738 0.095 0.000 1.058 276 Q HN 0.220 nan 8.270 nan 0.000 0.517 277 S N 1.058 116.893 115.700 0.225 0.000 2.400 277 S HA -0.190 4.280 4.470 -0.001 0.000 0.232 277 S C 1.894 176.746 174.600 0.420 0.000 1.025 277 S CA 0.874 59.309 58.200 0.392 0.000 0.993 277 S CB -0.267 63.115 63.200 0.302 0.000 0.808 277 S HN 0.325 nan 8.310 nan 0.000 0.478 278 I N 2.175 122.890 120.570 0.242 0.000 2.423 278 I HA -0.095 4.074 4.170 -0.001 0.000 0.254 278 I C 2.131 178.287 176.117 0.065 0.000 1.151 278 I CA 1.190 62.613 61.300 0.205 0.000 1.421 278 I CB -0.459 37.616 38.000 0.125 0.000 1.079 278 I HN 0.200 nan 8.210 nan 0.000 0.431 279 K N -0.454 119.889 120.400 -0.095 0.000 2.280 279 K HA -0.155 4.165 4.320 -0.001 0.000 0.202 279 K C 1.846 178.182 176.600 -0.440 0.000 1.047 279 K CA 1.372 57.409 56.287 -0.416 0.000 0.942 279 K CB -0.309 31.676 32.500 -0.859 0.000 0.739 279 K HN 0.353 nan 8.250 nan 0.000 0.457 280 F N -1.074 118.717 119.950 -0.266 0.000 2.569 280 F HA 0.057 4.583 4.527 -0.001 0.000 0.295 280 F C 1.271 176.516 175.800 -0.924 0.000 1.115 280 F CA 0.558 58.161 58.000 -0.662 0.000 1.450 280 F CB 0.221 38.478 39.000 -1.239 0.000 1.107 280 F HN -0.093 nan 8.300 nan 0.000 0.563 281 F N -1.891 118.194 119.950 0.225 0.000 2.746 281 F HA 0.156 4.682 4.527 -0.001 0.000 0.320 281 F C 0.545 176.452 175.800 0.179 0.000 1.097 281 F CA -0.719 57.391 58.000 0.183 0.000 1.195 281 F CB 0.078 39.190 39.000 0.186 0.000 1.056 281 F HN -0.324 nan 8.300 nan 0.000 0.562 282 D N 2.804 123.345 120.400 0.234 0.000 2.472 282 D HA -0.044 4.595 4.640 -0.001 0.000 0.248 282 D C 1.570 177.982 176.300 0.187 0.000 1.174 282 D CA 0.144 54.270 54.000 0.210 0.000 0.883 282 D CB 0.843 41.688 40.800 0.075 0.000 1.149 282 D HN 0.425 nan 8.370 nan 0.000 0.488 283 R N 3.816 124.476 120.500 0.267 0.000 2.159 283 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 283 R C 1.504 177.885 176.300 0.134 0.000 1.131 283 R CA 0.900 57.139 56.100 0.231 0.000 0.982 283 R CB -0.202 30.271 30.300 0.289 0.000 0.868 283 R HN 0.344 nan 8.270 nan 0.000 0.453 284 R N 0.543 121.084 120.500 0.069 0.000 2.235 284 R HA 0.057 4.397 4.340 -0.001 0.000 0.213 284 R C 1.808 178.092 176.300 -0.027 0.000 1.059 284 R CA 0.947 57.038 56.100 -0.016 0.000 0.997 284 R CB -0.052 30.158 30.300 -0.149 0.000 0.884 284 R HN 0.300 nan 8.270 nan 0.000 0.462 285 R N 0.580 121.069 120.500 -0.019 0.000 2.297 285 R HA 0.007 4.347 4.340 -0.001 0.000 0.197 285 R C -0.437 175.853 176.300 -0.016 0.000 0.943 285 R CA 0.074 56.147 56.100 -0.045 0.000 1.038 285 R CB 0.218 30.462 30.300 -0.093 0.000 0.957 285 R HN 0.085 nan 8.270 nan 0.000 0.484 286 D N 1.190 121.603 120.400 0.021 0.000 2.737 286 D HA -0.188 4.452 4.640 -0.001 0.000 0.238 286 D C 0.089 176.403 176.300 0.024 0.000 1.157 286 D CA 1.133 55.155 54.000 0.035 0.000 0.694 286 D CB -0.737 40.081 40.800 0.029 0.000 1.021 286 D HN 0.492 nan 8.370 nan 0.000 0.420 287 E N -0.990 119.220 120.200 0.018 0.000 3.130 287 E HA 0.434 4.784 4.350 -0.001 0.000 0.264 287 E C 0.781 177.380 176.600 -0.001 0.000 1.006 287 E CA -0.523 55.872 56.400 -0.008 0.000 0.973 287 E CB 0.566 30.240 29.700 -0.044 0.000 3.001 287 E HN 0.056 nan 8.360 nan 0.000 0.586 288 L N 0.845 122.061 121.223 -0.012 0.000 2.298 288 L HA 0.376 4.716 4.340 -0.001 0.000 0.268 288 L C 0.727 177.721 176.870 0.207 0.000 1.010 288 L CA -0.780 54.106 54.840 0.076 0.000 0.812 288 L CB 0.834 42.950 42.059 0.096 0.000 1.331 288 L HN 0.177 nan 8.230 nan 0.000 0.450 289 N N 0.075 118.841 118.700 0.111 0.000 2.508 289 N HA 0.294 5.034 4.740 -0.001 0.000 0.186 289 N C -0.110 175.429 175.510 0.050 0.000 1.034 289 N CA 0.778 53.764 53.050 -0.107 0.000 0.885 289 N CB 0.735 38.638 38.487 -0.974 0.000 1.135 289 N HN 0.333 nan 8.380 nan 0.000 0.435 290 I N 1.052 121.603 120.570 -0.031 0.000 2.389 290 I HA 0.377 4.547 4.170 -0.001 0.000 0.288 290 I C -0.447 175.328 176.117 -0.570 0.000 0.999 290 I CA -0.934 60.320 61.300 -0.076 0.000 1.129 290 I CB 1.957 39.965 38.000 0.013 0.000 1.288 290 I HN -0.087 nan 8.210 nan 0.000 0.444 291 A N 7.005 129.240 122.820 -0.975 0.000 2.362 291 A HA 0.507 4.827 4.320 -0.001 0.000 0.276 291 A C -0.623 176.724 177.584 -0.395 0.000 1.153 291 A CA -0.025 51.144 52.037 -1.446 0.000 0.813 291 A CB -0.105 18.172 19.000 -1.205 0.000 1.081 291 A HN 0.693 nan 8.150 nan 0.000 0.507 292 F N 3.191 122.837 119.950 -0.506 0.000 2.309 292 F HA 0.218 4.744 4.527 -0.001 0.000 0.366 292 F C 1.174 176.693 175.800 -0.469 0.000 1.104 292 F CA -0.553 57.222 58.000 -0.375 0.000 1.179 292 F CB 1.232 40.147 39.000 -0.142 0.000 1.437 292 F HN 0.708 nan 8.300 nan 0.000 0.528 293 T N -1.527 112.738 114.554 -0.481 0.000 2.918 293 T HA 0.348 4.698 4.350 -0.001 0.000 0.283 293 T C 0.025 174.258 174.700 -0.778 0.000 1.001 293 T CA -0.384 61.482 62.100 -0.390 0.000 1.041 293 T CB 1.377 70.063 68.868 -0.302 0.000 1.028 293 T HN 0.331 nan 8.240 nan 0.000 0.511 294 F N -0.491 119.395 119.950 -0.108 0.000 2.729 294 F HA 0.291 4.818 4.527 -0.001 0.000 0.315 294 F C 1.261 176.982 175.800 -0.132 0.000 1.102 294 F CA -0.761 57.197 58.000 -0.070 0.000 1.204 294 F CB 0.009 39.084 39.000 0.125 0.000 1.052 294 F HN 0.519 nan 8.300 nan 0.000 0.551 295 D N 0.623 120.953 120.400 -0.116 0.000 2.123 295 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 295 D C 2.202 178.394 176.300 -0.179 0.000 0.992 295 D CA 1.255 55.174 54.000 -0.135 0.000 0.833 295 D CB -0.020 40.680 40.800 -0.167 0.000 0.954 295 D HN 0.163 nan 8.370 nan 0.000 0.455 296 L N 0.259 121.294 121.223 -0.313 0.000 2.023 296 L HA 0.045 4.384 4.340 -0.001 0.000 0.205 296 L C 1.909 178.646 176.870 -0.223 0.000 1.073 296 L CA 1.306 55.903 54.840 -0.405 0.000 0.745 296 L CB -0.415 41.229 42.059 -0.692 0.000 0.900 296 L HN 0.083 nan 8.230 nan 0.000 0.435 297 I N -0.805 119.674 120.570 -0.151 0.000 2.614 297 I HA -0.174 3.995 4.170 -0.001 0.000 0.258 297 I C 1.173 177.436 176.117 0.244 0.000 1.189 297 I CA 0.758 62.144 61.300 0.143 0.000 1.462 297 I CB -0.116 37.997 38.000 0.189 0.000 1.092 297 I HN 0.255 nan 8.210 nan 0.000 0.442 298 R N 0.608 121.201 120.500 0.154 0.000 2.552 298 R HA 0.165 4.505 4.340 -0.001 0.000 0.314 298 R C 1.714 178.042 176.300 0.046 0.000 1.041 298 R CA -0.007 56.173 56.100 0.133 0.000 1.076 298 R CB -0.267 30.137 30.300 0.174 0.000 1.290 298 R HN 0.454 nan 8.270 nan 0.000 0.563 299 L N -0.049 121.180 121.223 0.011 0.000 2.191 299 L HA -0.076 4.264 4.340 -0.001 0.000 0.212 299 L C 0.717 177.596 176.870 0.016 0.000 1.103 299 L CA 1.860 56.691 54.840 -0.016 0.000 0.769 299 L CB -0.214 41.819 42.059 -0.043 0.000 0.908 299 L HN -0.071 nan 8.230 nan 0.000 0.438 300 D N -0.458 119.949 120.400 0.012 0.000 2.525 300 D HA 0.126 4.766 4.640 -0.001 0.000 0.229 300 D C 0.268 176.571 176.300 0.005 0.000 1.202 300 D CA -0.293 53.742 54.000 0.059 0.000 0.828 300 D CB 0.099 40.966 40.800 0.112 0.000 1.008 300 D HN 0.262 nan 8.370 nan 0.000 0.493 301 R N 0.547 121.031 120.500 -0.026 0.000 2.664 301 R HA 0.300 4.640 4.340 -0.001 0.000 0.286 301 R C -0.824 175.405 176.300 -0.119 0.000 0.967 301 R CA -0.685 55.363 56.100 -0.087 0.000 0.933 301 R CB 1.086 31.357 30.300 -0.049 0.000 1.146 301 R HN -0.095 nan 8.270 nan 0.000 0.468 302 D N 0.910 121.182 120.400 -0.212 0.000 2.351 302 D HA -0.003 4.636 4.640 -0.001 0.000 0.251 302 D C 0.254 176.443 176.300 -0.186 0.000 1.137 302 D CA 0.275 54.140 54.000 -0.225 0.000 0.879 302 D CB 1.219 41.801 40.800 -0.363 0.000 1.181 302 D HN 0.653 nan 8.370 nan 0.000 0.448 303 S N 2.439 118.059 115.700 -0.133 0.000 2.489 303 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 303 S C 1.212 175.749 174.600 -0.106 0.000 0.995 303 S CA 0.431 58.564 58.200 -0.112 0.000 0.934 303 S CB 0.326 63.457 63.200 -0.115 0.000 0.771 303 S HN 0.547 nan 8.310 nan 0.000 0.522 304 D N 1.481 121.820 120.400 -0.102 0.000 2.320 304 D HA 0.018 4.658 4.640 -0.001 0.000 0.228 304 D C 0.712 177.004 176.300 -0.014 0.000 0.978 304 D CA 0.752 54.734 54.000 -0.029 0.000 0.905 304 D CB -0.133 40.661 40.800 -0.009 0.000 1.051 304 D HN 0.375 nan 8.370 nan 0.000 0.471 305 Q N 0.871 120.538 119.800 -0.222 0.000 2.673 305 Q HA 0.281 4.621 4.340 -0.001 0.000 0.224 305 Q C 0.604 176.093 176.000 -0.851 0.000 1.226 305 Q CA -0.266 55.195 55.803 -0.570 0.000 1.019 305 Q CB 0.998 29.236 28.738 -0.833 0.000 1.312 305 Q HN 0.208 nan 8.270 nan 0.000 0.566 306 R N 1.080 121.297 120.500 -0.472 0.000 2.303 306 R HA -0.126 4.214 4.340 -0.001 0.000 0.225 306 R C 1.438 177.419 176.300 -0.531 0.000 1.114 306 R CA 1.221 57.117 56.100 -0.341 0.000 1.007 306 R CB 0.034 30.393 30.300 0.099 0.000 0.861 306 R HN 0.693 nan 8.270 nan 0.000 0.471 307 W N 0.975 121.758 121.300 -0.861 0.000 2.863 307 W HA 0.152 4.811 4.660 -0.001 0.000 0.258 307 W C 0.485 176.708 176.519 -0.494 0.000 1.298 307 W CA -0.589 56.287 57.345 -0.782 0.000 1.451 307 W CB -0.298 28.489 29.460 -1.122 0.000 1.107 307 W HN -0.153 nan 8.180 nan 0.000 0.641 308 R N 2.950 122.735 120.500 -1.192 0.000 2.357 308 R HA 0.218 4.558 4.340 -0.001 0.000 0.296 308 R C 0.016 176.039 176.300 -0.461 0.000 1.052 308 R CA -0.448 55.091 56.100 -0.934 0.000 0.988 308 R CB 0.767 30.237 30.300 -1.383 0.000 1.025 308 R HN -0.068 nan 8.270 nan 0.000 0.469 309 R N 2.392 122.735 120.500 -0.263 0.000 2.758 309 R HA 0.484 4.823 4.340 -0.001 0.000 0.265 309 R C -1.070 175.177 176.300 -0.088 0.000 1.016 309 R CA -0.773 55.241 56.100 -0.144 0.000 1.040 309 R CB 0.721 30.971 30.300 -0.084 0.000 1.152 309 R HN 0.645 nan 8.270 nan 0.000 0.503 310 K N -0.639 119.756 120.400 -0.009 0.000 2.466 310 K HA 0.475 4.795 4.320 -0.001 0.000 0.260 310 K C -1.195 175.484 176.600 0.131 0.000 1.011 310 K CA -1.071 55.232 56.287 0.026 0.000 0.871 310 K CB 1.270 33.769 32.500 -0.003 0.000 1.404 310 K HN 0.415 nan 8.250 nan 0.000 0.450 311 D N 1.177 121.636 120.400 0.097 0.000 2.362 311 D HA 0.211 4.851 4.640 -0.001 0.000 0.242 311 D C -0.339 176.081 176.300 0.200 0.000 1.132 311 D CA 0.189 54.252 54.000 0.104 0.000 0.907 311 D CB 0.486 41.282 40.800 -0.007 0.000 1.195 311 D HN 0.514 nan 8.370 nan 0.000 0.429 312 W N -0.594 120.718 121.300 0.020 0.000 3.029 312 W HA 0.578 5.238 4.660 -0.001 0.000 0.339 312 W C -1.024 175.497 176.519 0.003 0.000 1.198 312 W CA -0.941 56.419 57.345 0.026 0.000 1.148 312 W CB 0.744 30.250 29.460 0.076 0.000 1.451 312 W HN 0.087 nan 8.180 nan 0.000 0.564 313 K N 0.961 121.411 120.400 0.083 0.000 2.395 313 K HA 0.354 4.673 4.320 -0.001 0.000 0.247 313 K C 0.575 177.197 176.600 0.036 0.000 0.973 313 K CA -0.931 55.270 56.287 -0.142 0.000 0.828 313 K CB 3.087 35.535 32.500 -0.087 0.000 1.272 313 K HN 0.272 nan 8.250 nan 0.000 0.439 314 L N 1.871 122.978 121.223 -0.194 0.000 2.127 314 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 314 L C 2.015 178.835 176.870 -0.082 0.000 1.089 314 L CA 2.163 56.858 54.840 -0.240 0.000 0.757 314 L CB -0.603 41.147 42.059 -0.515 0.000 0.899 314 L HN 0.834 nan 8.230 nan 0.000 0.434 315 S N -1.615 114.054 115.700 -0.052 0.000 2.382 315 S HA -0.249 4.220 4.470 -0.001 0.000 0.228 315 S C 1.918 176.537 174.600 0.031 0.000 1.027 315 S CA 1.092 59.284 58.200 -0.013 0.000 0.991 315 S CB -0.584 62.608 63.200 -0.013 0.000 0.823 315 S HN 0.504 nan 8.310 nan 0.000 0.469 316 Q N 0.684 120.533 119.800 0.081 0.000 2.046 316 Q HA 0.151 4.490 4.340 -0.001 0.000 0.200 316 Q C 1.783 177.838 176.000 0.091 0.000 0.975 316 Q CA 1.507 57.366 55.803 0.093 0.000 0.836 316 Q CB -0.881 27.947 28.738 0.151 0.000 0.896 316 Q HN 0.686 nan 8.270 nan 0.000 0.428 317 F N 1.820 121.751 119.950 -0.032 0.000 2.069 317 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 317 F C 2.255 177.900 175.800 -0.258 0.000 1.113 317 F CA 2.089 59.989 58.000 -0.167 0.000 1.214 317 F CB -0.126 38.780 39.000 -0.156 0.000 0.978 317 F HN 0.080 nan 8.300 nan 0.000 0.474 318 R N 0.217 120.715 120.500 -0.003 0.000 2.115 318 R HA -0.123 4.216 4.340 -0.001 0.000 0.226 318 R C 1.943 178.201 176.300 -0.071 0.000 1.100 318 R CA 1.562 57.581 56.100 -0.136 0.000 0.980 318 R CB -1.022 29.202 30.300 -0.127 0.000 0.875 318 R HN 0.411 nan 8.270 nan 0.000 0.445 319 Q N 0.862 120.636 119.800 -0.044 0.000 2.119 319 Q HA -0.027 4.312 4.340 -0.001 0.000 0.201 319 Q C 2.181 178.130 176.000 -0.085 0.000 0.972 319 Q CA 1.497 57.280 55.803 -0.033 0.000 0.847 319 Q CB -0.083 28.646 28.738 -0.015 0.000 0.903 319 Q HN 0.419 nan 8.270 nan 0.000 0.433 320 I N 0.328 120.811 120.570 -0.145 0.000 2.252 320 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 320 I C 2.102 178.067 176.117 -0.254 0.000 1.102 320 I CA 1.052 62.233 61.300 -0.198 0.000 1.385 320 I CB -0.191 37.658 38.000 -0.252 0.000 1.064 320 I HN 0.217 nan 8.210 nan 0.000 0.414 321 I N 0.639 121.014 120.570 -0.326 0.000 2.208 321 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 321 I C 2.209 178.153 176.117 -0.289 0.000 1.097 321 I CA 1.648 62.733 61.300 -0.358 0.000 1.363 321 I CB -0.443 37.319 38.000 -0.397 0.000 1.051 321 I HN 0.270 nan 8.210 nan 0.000 0.413 322 D N 0.980 121.307 120.400 -0.121 0.000 2.117 322 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 322 D C 1.867 178.131 176.300 -0.060 0.000 0.987 322 D CA 1.606 55.605 54.000 -0.002 0.000 0.829 322 D CB -0.136 40.724 40.800 0.101 0.000 0.961 322 D HN 0.320 nan 8.370 nan 0.000 0.460 323 N N -0.900 117.751 118.700 -0.083 0.000 2.120 323 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 323 N C 1.845 177.290 175.510 -0.108 0.000 1.024 323 N CA 0.925 53.928 53.050 -0.078 0.000 0.852 323 N CB 0.179 38.619 38.487 -0.079 0.000 1.003 323 N HN 0.017 nan 8.380 nan 0.000 0.424 324 V N 1.126 120.939 119.914 -0.168 0.000 2.343 324 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 324 V C 1.867 177.839 176.094 -0.203 0.000 1.051 324 V CA 1.814 63.995 62.300 -0.199 0.000 1.036 324 V CB -0.496 31.160 31.823 -0.278 0.000 0.654 324 V HN 0.324 nan 8.190 nan 0.000 0.451 325 D N 0.379 120.637 120.400 -0.237 0.000 2.097 325 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 325 D C 2.311 178.545 176.300 -0.110 0.000 0.984 325 D CA 1.913 55.773 54.000 -0.233 0.000 0.826 325 D CB -0.068 40.557 40.800 -0.292 0.000 0.973 325 D HN 0.298 nan 8.370 nan 0.000 0.460 326 R N -0.249 120.215 120.500 -0.060 0.000 2.115 326 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 326 R C 2.449 178.745 176.300 -0.006 0.000 1.111 326 R CA 1.973 58.065 56.100 -0.013 0.000 0.976 326 R CB -1.860 28.441 30.300 0.002 0.000 0.870 326 R HN 0.299 nan 8.270 nan 0.000 0.445 327 T N 0.286 114.826 114.554 -0.024 0.000 2.821 327 T HA 0.037 4.387 4.350 -0.001 0.000 0.267 327 T C 2.401 177.122 174.700 0.034 0.000 1.046 327 T CA 1.304 63.407 62.100 0.005 0.000 1.139 327 T CB -0.365 68.498 68.868 -0.009 0.000 0.871 327 T HN 0.663 nan 8.240 nan 0.000 0.454 328 A N 0.887 123.706 122.820 -0.001 0.000 1.930 328 A HA 0.382 4.701 4.320 -0.001 0.000 0.217 328 A C 1.892 179.528 177.584 0.086 0.000 1.175 328 A CA 1.537 53.598 52.037 0.040 0.000 0.627 328 A CB -1.354 17.609 19.000 -0.062 0.000 0.815 328 A HN 0.723 nan 8.150 nan 0.000 0.443 329 G N -1.822 107.004 108.800 0.043 0.000 2.594 329 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.297 329 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.297 329 G C 0.952 175.876 174.900 0.039 0.000 1.273 329 G CA 1.793 46.924 45.100 0.052 0.000 0.974 329 G HN 1.340 nan 8.290 nan 0.000 0.552 330 E N -1.785 118.391 120.200 -0.040 0.000 2.158 330 E HA 0.180 4.529 4.350 -0.001 0.000 0.191 330 E C 2.175 178.582 176.600 -0.321 0.000 0.982 330 E CA 1.983 58.234 56.400 -0.249 0.000 0.823 330 E CB -0.271 29.112 29.700 -0.527 0.000 0.766 330 E HN 0.774 nan 8.360 nan 0.000 0.468 331 Y N -0.572 119.816 120.300 0.147 0.000 2.481 331 Y HA 0.415 4.965 4.550 -0.001 0.000 0.258 331 Y C 1.820 177.860 175.900 0.233 0.000 1.103 331 Y CA -0.152 58.048 58.100 0.167 0.000 1.287 331 Y CB 0.895 39.427 38.460 0.120 0.000 1.108 331 Y HN 0.351 nan 8.280 nan 0.000 0.529 332 G N -0.830 108.189 108.800 0.364 0.000 2.557 332 G HA2 0.348 4.307 3.960 -0.001 0.000 0.302 332 G HA3 0.348 4.307 3.960 -0.001 0.000 0.302 332 G C -1.651 173.525 174.900 0.460 0.000 1.311 332 G CA -0.450 44.883 45.100 0.389 0.000 1.030 332 G HN 0.197 nan 8.290 nan 0.000 0.509 333 W N 0.128 121.538 121.300 0.184 0.000 3.425 333 W HA 0.379 5.039 4.660 -0.001 0.000 0.318 333 W C -1.598 174.928 176.519 0.011 0.000 1.201 333 W CA -0.667 56.767 57.345 0.149 0.000 1.212 333 W CB 1.557 31.215 29.460 0.330 0.000 1.355 333 W HN 0.635 nan 8.180 nan 0.000 0.515 334 N N 2.071 120.319 118.700 -0.753 0.000 2.443 334 N HA 0.699 5.439 4.740 -0.001 0.000 0.293 334 N C -0.420 174.855 175.510 -0.392 0.000 1.159 334 N CA -0.532 52.195 53.050 -0.539 0.000 0.904 334 N CB 1.974 40.145 38.487 -0.527 0.000 1.214 334 N HN 0.380 nan 8.380 nan 0.000 0.513 335 A N 0.807 123.509 122.820 -0.197 0.000 2.281 335 A HA 0.710 5.030 4.320 -0.001 0.000 0.329 335 A C -1.437 176.035 177.584 -0.187 0.000 1.122 335 A CA -0.338 51.702 52.037 0.006 0.000 0.850 335 A CB 0.397 19.365 19.000 -0.054 0.000 1.207 335 A HN 0.633 nan 8.150 nan 0.000 0.495 336 F N 1.222 121.069 119.950 -0.172 0.000 2.561 336 F HA 0.701 5.227 4.527 -0.001 0.000 0.313 336 F C -1.438 174.284 175.800 -0.130 0.000 1.126 336 F CA -0.984 56.793 58.000 -0.371 0.000 0.918 336 F CB 1.596 40.446 39.000 -0.250 0.000 1.199 336 F HN 0.626 nan 8.300 nan 0.000 0.444 337 F N 4.306 123.818 119.950 -0.731 0.000 2.678 337 F HA 0.542 5.069 4.527 -0.001 0.000 0.308 337 F C -1.346 174.141 175.800 -0.521 0.000 1.118 337 F CA -1.152 56.631 58.000 -0.361 0.000 0.959 337 F CB 1.181 40.067 39.000 -0.190 0.000 1.305 337 F HN 0.322 nan 8.300 nan 0.000 0.443 338 L N 0.582 121.842 121.223 0.063 0.000 2.664 338 L HA 0.291 4.630 4.340 -0.001 0.000 0.233 338 L C -0.794 176.293 176.870 0.362 0.000 1.113 338 L CA 0.129 55.035 54.840 0.110 0.000 0.896 338 L CB 0.072 42.252 42.059 0.202 0.000 1.163 338 L HN 0.838 nan 8.230 nan 0.000 0.497 339 D N -1.397 119.196 120.400 0.321 0.000 2.665 339 D HA 0.416 5.055 4.640 -0.001 0.000 0.287 339 D C -1.001 175.296 176.300 -0.005 0.000 1.266 339 D CA -0.628 53.489 54.000 0.194 0.000 0.830 339 D CB 1.104 42.009 40.800 0.176 0.000 1.356 339 D HN -0.028 nan 8.370 nan 0.000 0.437 340 N N -2.796 115.702 118.700 -0.336 0.000 3.411 340 N HA 0.092 4.831 4.740 -0.001 0.000 0.312 340 N C 0.313 175.245 175.510 -0.964 0.000 1.454 340 N CA -0.406 52.223 53.050 -0.702 0.000 0.863 340 N CB -0.280 38.052 38.487 -0.258 0.000 1.747 340 N HN 0.571 nan 8.380 nan 0.000 0.474 341 H N -1.681 116.922 119.070 -0.778 0.000 2.563 341 H HA 0.244 4.799 4.556 -0.001 0.000 0.272 341 H C -0.751 174.414 175.328 -0.272 0.000 1.005 341 H CA 0.802 56.540 56.048 -0.516 0.000 1.171 341 H CB -0.261 29.334 29.762 -0.278 0.000 1.351 341 H HN 0.516 nan 8.280 nan 0.000 0.602 342 D N 0.151 120.143 120.400 -0.681 0.000 2.431 342 D HA 0.158 4.797 4.640 -0.001 0.000 0.213 342 D C -0.163 175.997 176.300 -0.234 0.000 1.130 342 D CA -0.049 53.670 54.000 -0.468 0.000 0.834 342 D CB 0.588 41.074 40.800 -0.523 0.000 0.985 342 D HN 0.307 nan 8.370 nan 0.000 0.504 343 N N 0.639 119.224 118.700 -0.192 0.000 2.525 343 N HA 0.279 5.018 4.740 -0.001 0.000 0.270 343 N C -2.791 172.678 175.510 -0.068 0.000 1.321 343 N CA -1.162 51.837 53.050 -0.085 0.000 0.797 343 N CB 3.181 41.680 38.487 0.020 0.000 1.529 343 N HN -0.201 nan 8.380 nan 0.000 0.491 344 P HA 0.097 nan 4.420 nan 0.000 0.272 344 P C -0.318 177.013 177.300 0.052 0.000 1.240 344 P CA -0.236 62.850 63.100 -0.022 0.000 0.791 344 P CB 0.869 32.491 31.700 -0.130 0.000 0.978 345 R N 0.855 121.411 120.500 0.093 0.000 2.623 345 R HA 0.103 4.443 4.340 -0.001 0.000 0.271 345 R C 1.687 178.104 176.300 0.194 0.000 1.043 345 R CA 0.246 56.433 56.100 0.144 0.000 1.083 345 R CB -0.224 30.156 30.300 0.135 0.000 0.974 345 R HN 0.560 nan 8.270 nan 0.000 0.436 346 A N 3.465 126.438 122.820 0.254 0.000 1.892 346 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 346 A C 2.089 179.847 177.584 0.291 0.000 1.188 346 A CA 1.953 54.198 52.037 0.347 0.000 0.631 346 A CB -0.521 18.702 19.000 0.373 0.000 0.822 346 A HN 0.539 nan 8.150 nan 0.000 0.447 347 V N -0.311 119.723 119.914 0.199 0.000 2.490 347 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 347 V C 2.561 178.720 176.094 0.109 0.000 1.061 347 V CA 2.725 65.096 62.300 0.118 0.000 1.064 347 V CB -0.384 31.476 31.823 0.062 0.000 0.670 347 V HN 0.570 nan 8.190 nan 0.000 0.461 348 S N -1.126 114.647 115.700 0.122 0.000 2.371 348 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 348 S C 1.868 176.558 174.600 0.150 0.000 1.029 348 S CA 1.367 59.635 58.200 0.113 0.000 0.978 348 S CB -0.420 62.834 63.200 0.089 0.000 0.833 348 S HN 0.837 nan 8.310 nan 0.000 0.466 349 H N 0.536 119.589 119.070 -0.027 0.000 2.307 349 H HA 0.121 4.676 4.556 -0.001 0.000 0.303 349 H C 1.214 176.389 175.328 -0.256 0.000 1.073 349 H CA 1.312 57.208 56.048 -0.252 0.000 1.338 349 H CB -0.373 29.085 29.762 -0.508 0.000 1.389 349 H HN 0.460 nan 8.280 nan 0.000 0.503 350 F N -0.849 119.253 119.950 0.254 0.000 2.720 350 F HA 0.310 4.837 4.527 -0.001 0.000 0.301 350 F C 1.738 177.781 175.800 0.406 0.000 1.103 350 F CA 0.152 58.331 58.000 0.300 0.000 1.291 350 F CB 0.726 39.802 39.000 0.126 0.000 1.086 350 F HN 0.222 nan 8.300 nan 0.000 0.592 351 G N -1.058 107.934 108.800 0.320 0.000 3.039 351 G HA2 0.270 4.230 3.960 -0.001 0.000 0.159 351 G HA3 0.270 4.230 3.960 -0.001 0.000 0.159 351 G C -1.533 173.398 174.900 0.052 0.000 1.284 351 G CA -0.115 44.967 45.100 -0.031 0.000 0.996 351 G HN -0.060 nan 8.290 nan 0.000 0.592 352 D N -0.158 120.152 120.400 -0.151 0.000 2.473 352 D HA 0.217 4.856 4.640 -0.001 0.000 0.253 352 D C -0.343 175.982 176.300 0.042 0.000 1.233 352 D CA -0.521 53.508 54.000 0.049 0.000 0.908 352 D CB 1.531 42.411 40.800 0.135 0.000 1.170 352 D HN 0.275 nan 8.370 nan 0.000 0.558 353 D N 2.354 122.795 120.400 0.068 0.000 2.336 353 D HA -0.004 4.635 4.640 -0.001 0.000 0.229 353 D C 0.252 176.583 176.300 0.052 0.000 1.061 353 D CA -0.141 53.886 54.000 0.045 0.000 0.875 353 D CB -0.054 40.769 40.800 0.038 0.000 0.904 353 D HN 0.140 nan 8.370 nan 0.000 0.525 354 R N 0.761 121.325 120.500 0.107 0.000 2.694 354 R HA 0.208 4.548 4.340 -0.001 0.000 0.268 354 R C -1.463 174.852 176.300 0.026 0.000 1.061 354 R CA -1.091 55.061 56.100 0.086 0.000 1.133 354 R CB 0.056 30.457 30.300 0.169 0.000 1.020 354 R HN -0.047 nan 8.270 nan 0.000 0.475 355 P HA -0.285 nan 4.420 nan 0.000 0.217 355 P C 0.875 178.085 177.300 -0.151 0.000 1.151 355 P CA 1.336 64.388 63.100 -0.082 0.000 0.849 355 P CB 0.149 31.797 31.700 -0.087 0.000 0.787 356 Q N -2.225 117.419 119.800 -0.260 0.000 2.297 356 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 356 Q C 0.954 176.560 176.000 -0.656 0.000 0.962 356 Q CA 1.097 56.567 55.803 -0.555 0.000 0.879 356 Q CB -0.194 28.043 28.738 -0.835 0.000 0.947 356 Q HN 0.353 nan 8.270 nan 0.000 0.462 357 W N -1.173 120.104 121.300 -0.039 0.000 2.725 357 W HA 0.324 4.983 4.660 -0.001 0.000 0.336 357 W C 1.927 178.312 176.519 -0.222 0.000 1.012 357 W CA -0.784 56.499 57.345 -0.102 0.000 1.566 357 W CB 0.462 29.894 29.460 -0.046 0.000 1.068 357 W HN 0.005 nan 8.180 nan 0.000 0.546 358 R N 1.718 122.233 120.500 0.026 0.000 2.080 358 R HA -0.192 4.148 4.340 -0.001 0.000 0.236 358 R C 1.488 177.745 176.300 -0.071 0.000 1.137 358 R CA 2.338 58.414 56.100 -0.039 0.000 0.943 358 R CB -0.161 30.125 30.300 -0.024 0.000 0.846 358 R HN 0.232 nan 8.270 nan 0.000 0.431 359 E N -0.339 119.831 120.200 -0.051 0.000 2.047 359 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 359 E C -1.007 175.541 176.600 -0.088 0.000 0.987 359 E CA 1.165 57.537 56.400 -0.047 0.000 0.799 359 E CB -0.559 29.122 29.700 -0.032 0.000 0.752 359 E HN 0.468 nan 8.360 nan 0.000 0.449 360 P HA -0.137 nan 4.420 nan 0.000 0.217 360 P C 1.552 178.725 177.300 -0.212 0.000 1.151 360 P CA 1.606 64.665 63.100 -0.068 0.000 0.828 360 P CB -0.002 31.775 31.700 0.128 0.000 0.788 361 S N 0.116 115.522 115.700 -0.491 0.000 2.387 361 S HA -0.024 4.445 4.470 -0.001 0.000 0.226 361 S C 2.237 176.551 174.600 -0.477 0.000 1.026 361 S CA 1.010 58.606 58.200 -1.008 0.000 0.972 361 S CB -1.389 60.730 63.200 -1.800 0.000 0.814 361 S HN 0.107 nan 8.310 nan 0.000 0.477 362 A N 2.364 125.041 122.820 -0.240 0.000 1.902 362 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 362 A C 2.263 179.839 177.584 -0.012 0.000 1.181 362 A CA 1.571 53.584 52.037 -0.039 0.000 0.623 362 A CB -0.588 18.445 19.000 0.055 0.000 0.818 362 A HN 0.605 nan 8.150 nan 0.000 0.443 363 K N -0.338 119.996 120.400 -0.110 0.000 2.097 363 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 363 K C 2.294 178.830 176.600 -0.107 0.000 1.050 363 K CA 0.989 57.156 56.287 -0.200 0.000 0.938 363 K CB -0.300 31.828 32.500 -0.620 0.000 0.718 363 K HN 0.438 nan 8.250 nan 0.000 0.442 364 A N 1.505 124.268 122.820 -0.094 0.000 1.902 364 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 364 A C 2.090 179.717 177.584 0.071 0.000 1.181 364 A CA 1.253 53.300 52.037 0.016 0.000 0.623 364 A CB -0.615 18.440 19.000 0.091 0.000 0.818 364 A HN 0.155 nan 8.150 nan 0.000 0.443 365 L N -0.958 120.295 121.223 0.050 0.000 2.141 365 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 365 L C 3.028 179.994 176.870 0.159 0.000 1.094 365 L CA 0.830 55.773 54.840 0.172 0.000 0.763 365 L CB -0.582 41.599 42.059 0.203 0.000 0.908 365 L HN 0.440 nan 8.230 nan 0.000 0.437 366 A N -0.073 122.749 122.820 0.004 0.000 1.898 366 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 366 A C 2.381 179.900 177.584 -0.109 0.000 1.181 366 A CA 2.212 54.075 52.037 -0.289 0.000 0.620 366 A CB -0.836 17.620 19.000 -0.906 0.000 0.819 366 A HN 0.347 nan 8.150 nan 0.000 0.442 367 T N 0.694 115.265 114.554 0.028 0.000 2.684 367 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 367 T C 1.829 176.573 174.700 0.074 0.000 1.036 367 T CA 1.538 63.670 62.100 0.052 0.000 1.148 367 T CB -0.431 68.507 68.868 0.116 0.000 0.863 367 T HN 0.368 nan 8.240 nan 0.000 0.436 368 L N 0.605 121.930 121.223 0.171 0.000 2.012 368 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 368 L C 2.969 179.880 176.870 0.067 0.000 1.073 368 L CA 1.417 56.410 54.840 0.255 0.000 0.748 368 L CB -1.238 41.096 42.059 0.458 0.000 0.891 368 L HN 0.298 nan 8.230 nan 0.000 0.431 369 T N 0.301 114.937 114.554 0.136 0.000 2.684 369 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 369 T C 1.782 176.504 174.700 0.037 0.000 1.036 369 T CA 1.286 63.480 62.100 0.156 0.000 1.148 369 T CB -0.252 68.848 68.868 0.387 0.000 0.863 369 T HN 0.182 nan 8.240 nan 0.000 0.436 370 L N 1.498 122.738 121.223 0.029 0.000 2.599 370 L HA 0.088 4.427 4.340 -0.001 0.000 0.230 370 L C 1.640 178.483 176.870 -0.045 0.000 1.141 370 L CA 0.694 55.530 54.840 -0.006 0.000 0.877 370 L CB -0.270 41.757 42.059 -0.054 0.000 1.009 370 L HN 0.367 nan 8.230 nan 0.000 0.447 371 T N -4.960 109.571 114.554 -0.038 0.000 3.339 371 T HA 0.252 4.601 4.350 -0.001 0.000 0.292 371 T C 0.445 175.162 174.700 0.028 0.000 1.012 371 T CA -0.586 61.520 62.100 0.010 0.000 0.937 371 T CB 0.244 69.145 68.868 0.054 0.000 1.164 371 T HN -0.092 nan 8.240 nan 0.000 0.509 372 Q N 1.535 121.228 119.800 -0.178 0.000 2.205 372 Q HA 0.375 4.714 4.340 -0.001 0.000 0.249 372 Q C -0.124 175.738 176.000 -0.229 0.000 0.948 372 Q CA -0.605 54.980 55.803 -0.364 0.000 0.895 372 Q CB 1.810 30.053 28.738 -0.825 0.000 1.249 372 Q HN 0.366 nan 8.270 nan 0.000 0.458 373 R N 0.692 121.023 120.500 -0.281 0.000 3.701 373 R HA 0.447 4.786 4.340 -0.001 0.000 0.210 373 R C -1.107 174.866 176.300 -0.545 0.000 1.598 373 R CA 0.154 56.109 56.100 -0.242 0.000 1.427 373 R CB -0.560 29.639 30.300 -0.169 0.000 1.339 373 R HN 0.592 nan 8.270 nan 0.000 0.720 374 A N 0.799 123.398 122.820 -0.370 0.000 2.544 374 A HA 0.305 4.625 4.320 -0.001 0.000 0.291 374 A C -0.967 176.700 177.584 0.138 0.000 1.055 374 A CA -0.760 51.010 52.037 -0.445 0.000 0.651 374 A CB 1.345 20.145 19.000 -0.333 0.000 1.296 374 A HN 0.295 nan 8.150 nan 0.000 0.431 375 T N 3.708 118.491 114.554 0.382 0.000 2.737 375 T HA 0.544 4.893 4.350 -0.001 0.000 0.296 375 T C -2.505 172.465 174.700 0.451 0.000 0.922 375 T CA -0.529 61.886 62.100 0.525 0.000 1.079 375 T CB 0.554 69.829 68.868 0.678 0.000 0.892 375 T HN 0.462 nan 8.240 nan 0.000 0.514 376 P HA 0.399 nan 4.420 nan 0.000 0.284 376 P C -1.089 176.442 177.300 0.386 0.000 1.253 376 P CA -0.607 62.737 63.100 0.407 0.000 0.800 376 P CB 0.590 32.468 31.700 0.297 0.000 0.961 377 F N 2.344 122.519 119.950 0.374 0.000 2.427 377 F HA 0.435 4.961 4.527 -0.001 0.000 0.348 377 F C 0.573 176.576 175.800 0.338 0.000 1.125 377 F CA -0.659 57.567 58.000 0.377 0.000 0.989 377 F CB 1.140 40.303 39.000 0.272 0.000 1.165 377 F HN 0.088 nan 8.300 nan 0.000 0.442 378 I N 4.452 125.246 120.570 0.372 0.000 2.315 378 I HA 0.149 4.319 4.170 -0.001 0.000 0.291 378 I C -0.740 175.395 176.117 0.030 0.000 1.006 378 I CA -0.962 60.488 61.300 0.250 0.000 1.265 378 I CB 0.959 39.093 38.000 0.224 0.000 1.387 378 I HN 0.464 nan 8.210 nan 0.000 0.475 379 Y N 6.617 126.888 120.300 -0.048 0.000 2.304 379 Y HA 0.163 4.712 4.550 -0.001 0.000 0.328 379 Y C 0.409 176.149 175.900 -0.266 0.000 1.123 379 Y CA -0.905 57.102 58.100 -0.154 0.000 1.218 379 Y CB 0.815 39.273 38.460 -0.002 0.000 1.207 379 Y HN 0.578 nan 8.280 nan 0.000 0.495 380 Q N 4.363 123.470 119.800 -1.155 0.000 2.436 380 Q HA 0.215 4.555 4.340 -0.001 0.000 0.326 380 Q C 0.914 176.856 176.000 -0.096 0.000 1.079 380 Q CA 0.917 56.402 55.803 -0.530 0.000 1.049 380 Q CB -0.162 28.443 28.738 -0.222 0.000 1.047 380 Q HN 1.113 nan 8.270 nan 0.000 0.386 381 G N 2.171 111.123 108.800 0.253 0.000 2.234 381 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.235 381 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.235 381 G C 0.937 175.809 174.900 -0.046 0.000 0.997 381 G CA 0.231 45.257 45.100 -0.123 0.000 0.623 381 G HN 0.590 nan 8.290 nan 0.000 0.514 382 S N 1.164 116.881 115.700 0.028 0.000 2.489 382 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 382 S C 2.006 176.557 174.600 -0.082 0.000 0.995 382 S CA 1.308 59.543 58.200 0.059 0.000 0.934 382 S CB -0.100 63.208 63.200 0.180 0.000 0.771 382 S HN 0.813 nan 8.310 nan 0.000 0.522 383 E N 1.513 121.576 120.200 -0.228 0.000 2.478 383 E HA -0.051 4.298 4.350 -0.001 0.000 0.198 383 E C 1.201 177.830 176.600 0.047 0.000 1.046 383 E CA 0.646 56.729 56.400 -0.529 0.000 0.870 383 E CB -0.264 29.260 29.700 -0.295 0.000 0.818 383 E HN 0.486 nan 8.360 nan 0.000 0.527 384 L N -0.430 120.845 121.223 0.088 0.000 2.664 384 L HA 0.330 4.670 4.340 -0.001 0.000 0.233 384 L C 1.238 178.153 176.870 0.076 0.000 1.113 384 L CA 0.247 55.151 54.840 0.107 0.000 0.896 384 L CB 0.262 42.294 42.059 -0.044 0.000 1.163 384 L HN 0.282 nan 8.230 nan 0.000 0.497 385 G N 0.868 109.720 108.800 0.087 0.000 2.149 385 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.235 385 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.235 385 G C 0.244 175.158 174.900 0.025 0.000 1.018 385 G CA -0.176 44.972 45.100 0.079 0.000 0.728 385 G HN 0.185 nan 8.290 nan 0.000 0.508 386 M N 1.082 120.676 119.600 -0.009 0.000 2.252 386 M HA 0.377 4.856 4.480 -0.001 0.000 0.333 386 M C 1.383 177.695 176.300 0.020 0.000 1.111 386 M CA 1.445 56.724 55.300 -0.036 0.000 1.140 386 M CB 0.461 33.005 32.600 -0.092 0.000 1.538 386 M HN 0.572 nan 8.290 nan 0.000 0.448 387 T N -0.451 114.107 114.554 0.007 0.000 2.905 387 T HA 0.404 4.754 4.350 -0.001 0.000 0.283 387 T C -0.046 174.680 174.700 0.042 0.000 1.031 387 T CA -1.116 61.000 62.100 0.028 0.000 1.002 387 T CB 0.787 69.654 68.868 -0.002 0.000 1.200 387 T HN 0.713 nan 8.240 nan 0.000 0.560 388 N N -0.320 118.414 118.700 0.058 0.000 2.307 388 N HA 0.148 4.888 4.740 -0.001 0.000 0.230 388 N C -1.204 174.323 175.510 0.027 0.000 1.297 388 N CA -0.191 52.915 53.050 0.094 0.000 0.884 388 N CB 0.195 38.746 38.487 0.106 0.000 1.115 388 N HN 0.594 nan 8.380 nan 0.000 0.436 389 Y N 1.862 122.078 120.300 -0.141 0.000 2.334 389 Y HA 0.281 4.830 4.550 -0.001 0.000 0.328 389 Y C -1.951 173.646 175.900 -0.505 0.000 1.130 389 Y CA -2.250 55.577 58.100 -0.455 0.000 1.163 389 Y CB 1.223 39.173 38.460 -0.850 0.000 1.207 389 Y HN 0.417 nan 8.280 nan 0.000 0.471 390 P HA 0.053 nan 4.420 nan 0.000 0.226 390 P C -1.029 176.007 177.300 -0.441 0.000 1.783 390 P CA 0.299 63.054 63.100 -0.576 0.000 0.980 390 P CB -1.058 30.324 31.700 -0.530 0.000 1.967 391 F N 1.846 121.779 119.950 -0.028 0.000 2.572 391 F HA 0.050 4.577 4.527 -0.001 0.000 0.370 391 F C 1.814 177.620 175.800 0.010 0.000 1.103 391 F CA 0.326 58.308 58.000 -0.030 0.000 1.286 391 F CB 0.609 39.482 39.000 -0.211 0.000 1.105 391 F HN 0.008 nan 8.300 nan 0.000 0.583 392 K N 2.042 122.555 120.400 0.190 0.000 2.354 392 K HA 0.372 4.692 4.320 -0.001 0.000 0.210 392 K C 0.337 177.057 176.600 0.199 0.000 1.184 392 K CA 0.376 56.756 56.287 0.155 0.000 0.880 392 K CB -0.245 32.300 32.500 0.075 0.000 1.328 392 K HN 0.519 nan 8.250 nan 0.000 0.466 393 A N 1.184 124.106 122.820 0.170 0.000 2.294 393 A HA 0.424 4.743 4.320 -0.001 0.000 0.330 393 A C 1.001 178.705 177.584 0.201 0.000 1.133 393 A CA -0.477 51.653 52.037 0.156 0.000 0.836 393 A CB 0.729 19.782 19.000 0.088 0.000 1.190 393 A HN 0.133 nan 8.150 nan 0.000 0.492 394 I N 0.454 121.067 120.570 0.072 0.000 2.423 394 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 394 I C 1.512 177.646 176.117 0.028 0.000 1.151 394 I CA 2.319 63.588 61.300 -0.053 0.000 1.421 394 I CB -0.366 37.102 38.000 -0.886 0.000 1.079 394 I HN 0.764 nan 8.210 nan 0.000 0.431 395 D N -0.644 119.746 120.400 -0.016 0.000 2.378 395 D HA -0.160 4.479 4.640 -0.001 0.000 0.227 395 D C 1.572 177.912 176.300 0.067 0.000 1.012 395 D CA 0.683 54.688 54.000 0.008 0.000 0.905 395 D CB -0.668 40.130 40.800 -0.004 0.000 0.895 395 D HN 0.499 nan 8.370 nan 0.000 0.532 396 E N -0.841 119.406 120.200 0.079 0.000 2.435 396 E HA 0.059 4.408 4.350 -0.001 0.000 0.195 396 E C -0.245 176.372 176.600 0.029 0.000 1.029 396 E CA -0.028 56.394 56.400 0.037 0.000 0.865 396 E CB 0.072 29.800 29.700 0.046 0.000 0.833 396 E HN 0.299 nan 8.360 nan 0.000 0.510 397 F N 0.328 120.324 119.950 0.077 0.000 2.385 397 F HA 0.105 4.632 4.527 -0.001 0.000 0.336 397 F C 1.278 177.082 175.800 0.007 0.000 1.100 397 F CA -0.448 57.549 58.000 -0.005 0.000 1.116 397 F CB 1.065 39.942 39.000 -0.204 0.000 1.166 397 F HN -0.181 nan 8.300 nan 0.000 0.511 398 D N 0.000 120.450 120.400 0.083 0.000 2.380 398 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 398 D C 0.063 176.346 176.300 -0.028 0.000 1.021 398 D CA 0.159 54.135 54.000 -0.039 0.000 0.884 398 D CB 0.053 40.676 40.800 -0.294 0.000 1.001 398 D HN 0.427 nan 8.370 nan 0.000 0.506 399 D N 0.706 121.091 120.400 -0.025 0.000 2.412 399 D HA -0.077 4.563 4.640 -0.001 0.000 0.257 399 D C 1.426 177.638 176.300 -0.146 0.000 1.217 399 D CA 0.090 54.042 54.000 -0.079 0.000 0.897 399 D CB 0.343 41.106 40.800 -0.061 0.000 1.132 399 D HN 0.282 nan 8.370 nan 0.000 0.493 400 I N 3.200 123.623 120.570 -0.246 0.000 2.423 400 I HA -0.217 3.953 4.170 -0.001 0.000 0.254 400 I C 1.827 177.679 176.117 -0.441 0.000 1.151 400 I CA 1.220 62.323 61.300 -0.328 0.000 1.421 400 I CB 0.103 37.859 38.000 -0.407 0.000 1.079 400 I HN 0.572 nan 8.210 nan 0.000 0.431 401 E N 0.047 119.903 120.200 -0.573 0.000 2.072 401 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 401 E C 2.216 178.646 176.600 -0.283 0.000 0.985 401 E CA 1.461 57.581 56.400 -0.466 0.000 0.801 401 E CB 0.107 29.641 29.700 -0.277 0.000 0.750 401 E HN 0.402 nan 8.360 nan 0.000 0.452 402 V N 1.314 121.177 119.914 -0.085 0.000 2.427 402 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 402 V C 2.129 178.299 176.094 0.128 0.000 1.051 402 V CA 1.773 64.127 62.300 0.091 0.000 1.048 402 V CB -0.291 31.405 31.823 -0.211 0.000 0.666 402 V HN 0.237 nan 8.190 nan 0.000 0.456 403 K N 0.038 120.438 120.400 -0.001 0.000 2.097 403 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 403 K C 2.173 178.857 176.600 0.139 0.000 1.049 403 K CA 1.437 57.750 56.287 0.044 0.000 0.933 403 K CB -0.535 31.950 32.500 -0.024 0.000 0.717 403 K HN 0.559 nan 8.250 nan 0.000 0.442 404 G N 0.420 109.252 108.800 0.053 0.000 2.403 404 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 404 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 404 G C 1.311 176.351 174.900 0.234 0.000 1.154 404 G CA 0.268 45.427 45.100 0.099 0.000 0.784 404 G HN 0.170 nan 8.290 nan 0.000 0.538 405 F N -0.640 119.495 119.950 0.308 0.000 2.186 405 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 405 F C 2.483 178.335 175.800 0.086 0.000 1.090 405 F CA 0.542 58.758 58.000 0.362 0.000 1.307 405 F CB -0.057 39.175 39.000 0.387 0.000 1.019 405 F HN 0.206 nan 8.300 nan 0.000 0.489 406 W N 1.328 122.592 121.300 -0.060 0.000 2.355 406 W HA -0.257 4.402 4.660 -0.001 0.000 0.309 406 W C 2.535 178.893 176.519 -0.268 0.000 1.206 406 W CA 2.227 59.237 57.345 -0.557 0.000 1.284 406 W CB -0.984 28.267 29.460 -0.348 0.000 1.145 406 W HN 0.181 nan 8.180 nan 0.000 0.502 407 H N 0.362 119.462 119.070 0.050 0.000 2.321 407 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 407 H C 1.517 176.766 175.328 -0.131 0.000 1.087 407 H CA 2.147 58.173 56.048 -0.037 0.000 1.319 407 H CB -0.280 29.518 29.762 0.060 0.000 1.379 407 H HN 0.029 nan 8.280 nan 0.000 0.501 408 D N -0.523 119.840 120.400 -0.061 0.000 2.183 408 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 408 D C 1.417 177.445 176.300 -0.453 0.000 0.969 408 D CA 1.055 54.917 54.000 -0.229 0.000 0.842 408 D CB -0.126 40.617 40.800 -0.095 0.000 0.957 408 D HN 0.492 nan 8.370 nan 0.000 0.484 409 Y N -0.892 119.256 120.300 -0.254 0.000 2.581 409 Y HA 0.109 4.659 4.550 -0.001 0.000 0.271 409 Y C 2.164 177.770 175.900 -0.490 0.000 1.100 409 Y CA 0.055 57.982 58.100 -0.288 0.000 1.281 409 Y CB 0.375 38.698 38.460 -0.229 0.000 1.237 409 Y HN -0.209 nan 8.280 nan 0.000 0.514 410 V N -0.457 119.044 119.914 -0.689 0.000 2.672 410 V HA -0.074 4.045 4.120 -0.001 0.000 0.242 410 V C 1.607 177.234 176.094 -0.779 0.000 1.059 410 V CA 1.219 62.973 62.300 -0.910 0.000 1.081 410 V CB -0.189 30.605 31.823 -1.716 0.000 0.752 410 V HN 0.257 nan 8.190 nan 0.000 0.472 411 E N 0.981 120.699 120.200 -0.804 0.000 2.338 411 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 411 E C 1.984 178.354 176.600 -0.383 0.000 1.007 411 E CA 1.603 57.689 56.400 -0.524 0.000 0.849 411 E CB -0.101 29.355 29.700 -0.407 0.000 0.774 411 E HN 0.778 nan 8.360 nan 0.000 0.506 412 T N -3.238 111.079 114.554 -0.395 0.000 3.107 412 T HA 0.241 4.591 4.350 -0.001 0.000 0.249 412 T C 1.534 176.108 174.700 -0.210 0.000 1.096 412 T CA 0.341 62.270 62.100 -0.285 0.000 1.012 412 T CB 0.579 69.274 68.868 -0.289 0.000 0.977 412 T HN 0.224 nan 8.240 nan 0.000 0.527 413 G N 1.860 110.522 108.800 -0.231 0.000 2.162 413 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 413 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 413 G C 0.866 175.700 174.900 -0.110 0.000 0.976 413 G CA 0.566 45.569 45.100 -0.162 0.000 0.655 413 G HN 0.557 nan 8.290 nan 0.000 0.533 414 K N -0.904 119.433 120.400 -0.105 0.000 2.097 414 K HA 0.241 4.561 4.320 -0.001 0.000 0.205 414 K C 0.827 177.456 176.600 0.050 0.000 1.050 414 K CA 1.421 57.703 56.287 -0.008 0.000 0.938 414 K CB 0.265 32.787 32.500 0.038 0.000 0.718 414 K HN 0.346 nan 8.250 nan 0.000 0.442 415 V N 1.910 121.829 119.914 0.009 0.000 2.709 415 V HA 0.155 4.275 4.120 -0.001 0.000 0.308 415 V C -0.599 175.453 176.094 -0.069 0.000 1.062 415 V CA -1.187 61.138 62.300 0.040 0.000 0.901 415 V CB 2.021 33.920 31.823 0.127 0.000 1.003 415 V HN 0.073 nan 8.190 nan 0.000 0.425 416 K N 2.209 122.604 120.400 -0.009 0.000 2.382 416 K HA 0.375 4.694 4.320 -0.001 0.000 0.275 416 K C 1.335 177.925 176.600 -0.018 0.000 1.009 416 K CA 0.332 56.602 56.287 -0.028 0.000 0.970 416 K CB 1.101 33.616 32.500 0.024 0.000 0.934 416 K HN 0.817 nan 8.250 nan 0.000 0.479 417 A N 3.244 126.032 122.820 -0.053 0.000 1.917 417 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 417 A C 1.713 179.438 177.584 0.235 0.000 1.182 417 A CA 2.318 54.395 52.037 0.066 0.000 0.633 417 A CB -0.566 18.532 19.000 0.163 0.000 0.819 417 A HN 0.949 nan 8.150 nan 0.000 0.448 418 D N -0.293 120.208 120.400 0.168 0.000 2.117 418 D HA -0.220 4.420 4.640 -0.001 0.000 0.198 418 D C 1.753 178.156 176.300 0.171 0.000 0.982 418 D CA 1.531 55.634 54.000 0.171 0.000 0.828 418 D CB -0.829 40.044 40.800 0.123 0.000 0.967 418 D HN 0.689 nan 8.370 nan 0.000 0.464 419 E N -0.794 119.501 120.200 0.158 0.000 2.106 419 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 419 E C 1.911 178.639 176.600 0.214 0.000 0.984 419 E CA 0.498 56.999 56.400 0.168 0.000 0.806 419 E CB -0.363 29.436 29.700 0.166 0.000 0.750 419 E HN 0.298 nan 8.360 nan 0.000 0.458 420 F N 1.166 121.127 119.950 0.017 0.000 2.102 420 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 420 F C 1.899 177.709 175.800 0.016 0.000 1.105 420 F CA 1.436 59.356 58.000 -0.133 0.000 1.239 420 F CB -0.157 38.656 39.000 -0.313 0.000 0.991 420 F HN 0.004 nan 8.300 nan 0.000 0.474 421 L N 0.077 121.449 121.223 0.250 0.000 2.083 421 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 421 L C 3.048 179.979 176.870 0.101 0.000 1.083 421 L CA 1.493 56.438 54.840 0.176 0.000 0.752 421 L CB -1.527 40.710 42.059 0.297 0.000 0.899 421 L HN 0.375 nan 8.230 nan 0.000 0.433 422 Q N 0.215 120.083 119.800 0.112 0.000 2.096 422 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 422 Q C 1.881 177.917 176.000 0.062 0.000 0.982 422 Q CA 2.138 57.999 55.803 0.097 0.000 0.850 422 Q CB -0.949 27.848 28.738 0.099 0.000 0.901 422 Q HN 0.611 nan 8.270 nan 0.000 0.422 423 N N 0.168 118.889 118.700 0.034 0.000 2.173 423 N HA -0.100 4.640 4.740 -0.001 0.000 0.184 423 N C 2.078 177.544 175.510 -0.072 0.000 1.025 423 N CA 2.097 55.151 53.050 0.008 0.000 0.852 423 N CB 0.042 38.608 38.487 0.132 0.000 0.998 423 N HN 0.600 nan 8.380 nan 0.000 0.427 424 V N -0.311 119.459 119.914 -0.240 0.000 2.913 424 V HA -0.026 4.093 4.120 -0.001 0.000 0.260 424 V C 2.068 178.141 176.094 -0.034 0.000 1.098 424 V CA 1.049 63.184 62.300 -0.275 0.000 1.121 424 V CB -0.653 30.769 31.823 -0.669 0.000 0.714 424 V HN 0.098 nan 8.190 nan 0.000 0.487 425 R N 0.144 120.712 120.500 0.113 0.000 2.120 425 R HA 0.098 4.437 4.340 -0.001 0.000 0.234 425 R C 2.145 178.576 176.300 0.218 0.000 1.123 425 R CA 1.785 58.070 56.100 0.309 0.000 0.975 425 R CB -0.354 30.112 30.300 0.277 0.000 0.866 425 R HN 0.497 nan 8.270 nan 0.000 0.446 426 L N -0.743 120.535 121.223 0.091 0.000 2.477 426 L HA 0.037 4.376 4.340 -0.001 0.000 0.220 426 L C 1.893 178.731 176.870 -0.054 0.000 1.106 426 L CA 0.935 55.791 54.840 0.028 0.000 0.851 426 L CB 0.146 42.205 42.059 -0.001 0.000 0.994 426 L HN 0.285 nan 8.230 nan 0.000 0.462 427 T N -5.825 108.699 114.554 -0.051 0.000 2.975 427 T HA 0.080 4.430 4.350 -0.001 0.000 0.257 427 T C 0.936 175.613 174.700 -0.038 0.000 1.003 427 T CA -0.125 61.916 62.100 -0.098 0.000 0.932 427 T CB 0.207 69.007 68.868 -0.114 0.000 1.087 427 T HN 0.026 nan 8.240 nan 0.000 0.512 428 S N 1.176 116.883 115.700 0.011 0.000 2.558 428 S HA 0.141 4.610 4.470 -0.001 0.000 0.288 428 S C 1.533 176.166 174.600 0.055 0.000 1.318 428 S CA -0.553 57.666 58.200 0.031 0.000 1.056 428 S CB 0.481 63.718 63.200 0.061 0.000 0.853 428 S HN 0.463 nan 8.310 nan 0.000 0.505 429 R N 2.538 123.050 120.500 0.019 0.000 2.152 429 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 429 R C 1.006 177.334 176.300 0.046 0.000 1.117 429 R CA 1.430 57.516 56.100 -0.023 0.000 0.981 429 R CB -0.330 29.927 30.300 -0.073 0.000 0.870 429 R HN 0.631 nan 8.270 nan 0.000 0.451 430 D N 0.556 121.036 120.400 0.132 0.000 2.263 430 D HA -0.098 4.541 4.640 -0.001 0.000 0.208 430 D C 1.358 177.934 176.300 0.459 0.000 0.971 430 D CA 0.682 54.854 54.000 0.286 0.000 0.867 430 D CB -0.282 40.727 40.800 0.347 0.000 0.929 430 D HN 0.173 nan 8.370 nan 0.000 0.492 431 N N 0.008 118.950 118.700 0.402 0.000 2.272 431 N HA -0.082 4.657 4.740 -0.001 0.000 0.185 431 N C 1.046 176.695 175.510 0.231 0.000 1.014 431 N CA 0.669 53.949 53.050 0.383 0.000 0.870 431 N CB 0.083 38.741 38.487 0.285 0.000 0.975 431 N HN 0.001 nan 8.380 nan 0.000 0.433 432 S N -0.239 115.558 115.700 0.161 0.000 2.554 432 S HA 0.236 4.705 4.470 -0.001 0.000 0.226 432 S C 1.157 175.884 174.600 0.212 0.000 0.980 432 S CA -0.311 57.986 58.200 0.161 0.000 0.939 432 S CB 0.673 63.836 63.200 -0.061 0.000 0.832 432 S HN 0.276 nan 8.310 nan 0.000 0.486 433 R N 1.670 122.286 120.500 0.194 0.000 2.432 433 R HA 0.103 4.443 4.340 -0.001 0.000 0.260 433 R C 0.586 177.102 176.300 0.360 0.000 0.935 433 R CA 0.060 56.300 56.100 0.234 0.000 1.080 433 R CB 0.238 30.653 30.300 0.193 0.000 1.155 433 R HN 0.338 nan 8.270 nan 0.000 0.531 434 T N -0.138 114.544 114.554 0.214 0.000 2.898 434 T HA 0.228 4.577 4.350 -0.001 0.000 0.301 434 T C -2.410 172.242 174.700 -0.078 0.000 1.049 434 T CA -1.808 60.271 62.100 -0.035 0.000 1.095 434 T CB 1.123 69.857 68.868 -0.222 0.000 0.976 434 T HN -0.200 nan 8.240 nan 0.000 0.539 435 P HA 0.083 nan 4.420 nan 0.000 0.264 435 P C -0.339 176.817 177.300 -0.241 0.000 1.183 435 P CA -0.318 62.461 63.100 -0.535 0.000 0.763 435 P CB 0.060 31.098 31.700 -1.103 0.000 0.807 436 F N 3.201 123.011 119.950 -0.232 0.000 2.607 436 F HA -0.031 4.496 4.527 -0.001 0.000 0.374 436 F C 0.769 176.326 175.800 -0.405 0.000 1.104 436 F CA 0.443 58.264 58.000 -0.297 0.000 1.296 436 F CB 0.264 39.043 39.000 -0.368 0.000 1.085 436 F HN 0.297 nan 8.300 nan 0.000 0.584 437 Q N 6.242 125.586 119.800 -0.759 0.000 2.490 437 Q HA 0.046 4.386 4.340 -0.001 0.000 0.226 437 Q C -0.051 175.750 176.000 -0.332 0.000 1.132 437 Q CA -0.106 55.465 55.803 -0.387 0.000 0.928 437 Q CB 0.361 28.928 28.738 -0.285 0.000 1.299 437 Q HN 0.903 nan 8.270 nan 0.000 0.528 438 W N 1.743 123.138 121.300 0.157 0.000 2.443 438 W HA -0.115 4.545 4.660 -0.001 0.000 0.296 438 W C 0.687 177.231 176.519 0.043 0.000 1.202 438 W CA 0.759 58.180 57.345 0.127 0.000 1.312 438 W CB 0.463 29.946 29.460 0.038 0.000 1.120 438 W HN 0.606 nan 8.180 nan 0.000 0.536 439 D N -3.917 116.643 120.400 0.268 0.000 2.921 439 D HA 0.282 4.921 4.640 -0.001 0.000 0.329 439 D C 0.748 177.186 176.300 0.230 0.000 1.293 439 D CA -0.309 53.805 54.000 0.190 0.000 0.964 439 D CB 0.165 41.056 40.800 0.151 0.000 1.435 439 D HN -0.155 nan 8.370 nan 0.000 0.548 440 G N -0.927 107.987 108.800 0.189 0.000 3.233 440 G HA2 0.301 4.260 3.960 -0.001 0.000 0.227 440 G HA3 0.301 4.260 3.960 -0.001 0.000 0.227 440 G C 0.459 175.531 174.900 0.287 0.000 1.175 440 G CA 0.415 45.656 45.100 0.235 0.000 0.781 440 G HN 0.627 nan 8.290 nan 0.000 0.542 441 S N -0.575 115.254 115.700 0.214 0.000 2.661 441 S HA 0.372 4.841 4.470 -0.001 0.000 0.265 441 S C 0.376 175.057 174.600 0.135 0.000 1.225 441 S CA -0.690 57.599 58.200 0.147 0.000 0.986 441 S CB 1.278 64.524 63.200 0.078 0.000 1.008 441 S HN 0.180 nan 8.310 nan 0.000 0.565 442 K N 0.879 121.324 120.400 0.075 0.000 2.530 442 K HA -0.097 4.223 4.320 -0.001 0.000 0.280 442 K C -0.164 176.379 176.600 -0.094 0.000 1.004 442 K CA 0.646 56.944 56.287 0.018 0.000 1.071 442 K CB -0.403 32.109 32.500 0.021 0.000 0.876 442 K HN 0.655 nan 8.250 nan 0.000 0.487 443 N N 2.430 120.973 118.700 -0.262 0.000 2.725 443 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 443 N C -0.099 175.216 175.510 -0.324 0.000 1.103 443 N CA 1.094 53.958 53.050 -0.310 0.000 0.707 443 N CB -1.510 36.951 38.487 -0.043 0.000 1.043 443 N HN 0.855 nan 8.380 nan 0.000 0.553 444 A N -1.917 120.537 122.820 -0.610 0.000 2.798 444 A HA -0.078 4.241 4.320 -0.001 0.000 0.282 444 A C 1.728 179.377 177.584 0.109 0.000 1.464 444 A CA 2.049 53.949 52.037 -0.228 0.000 0.844 444 A CB -1.860 16.995 19.000 -0.242 0.000 1.006 444 A HN 1.978 nan 8.150 nan 0.000 0.577 445 G N -3.015 105.841 108.800 0.093 0.000 2.168 445 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.263 445 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.263 445 G C 0.702 175.719 174.900 0.194 0.000 0.977 445 G CA 1.238 46.415 45.100 0.129 0.000 0.659 445 G HN 1.971 nan 8.290 nan 0.000 0.533 446 F N 1.151 121.192 119.950 0.152 0.000 2.206 446 F HA 0.361 4.888 4.527 -0.001 0.000 0.298 446 F C 1.222 177.071 175.800 0.082 0.000 1.090 446 F CA 2.207 60.338 58.000 0.219 0.000 1.323 446 F CB 0.297 39.414 39.000 0.195 0.000 1.028 446 F HN 0.352 nan 8.300 nan 0.000 0.492 447 T N -1.614 112.859 114.554 -0.134 0.000 2.853 447 T HA 0.330 4.679 4.350 -0.001 0.000 0.311 447 T C 0.495 175.147 174.700 -0.081 0.000 1.307 447 T CA -0.113 61.842 62.100 -0.241 0.000 1.019 447 T CB 1.286 70.038 68.868 -0.193 0.000 1.264 447 T HN 0.082 nan 8.240 nan 0.000 0.497 448 S N 1.001 116.649 115.700 -0.087 0.000 2.548 448 S HA 0.364 4.834 4.470 -0.001 0.000 0.215 448 S C 1.142 175.732 174.600 -0.017 0.000 0.976 448 S CA 0.412 58.584 58.200 -0.047 0.000 0.908 448 S CB 0.020 63.187 63.200 -0.055 0.000 0.781 448 S HN 0.922 nan 8.310 nan 0.000 0.519 449 G N 1.051 109.848 108.800 -0.005 0.000 3.134 449 G HA2 0.464 4.423 3.960 -0.001 0.000 0.158 449 G HA3 0.464 4.423 3.960 -0.001 0.000 0.158 449 G C -0.985 173.948 174.900 0.056 0.000 1.334 449 G CA -0.893 44.222 45.100 0.025 0.000 1.001 449 G HN 0.346 nan 8.290 nan 0.000 0.600 450 K N 1.359 121.808 120.400 0.081 0.000 2.293 450 K HA 0.436 4.756 4.320 -0.001 0.000 0.267 450 K C -2.542 174.157 176.600 0.166 0.000 1.010 450 K CA -1.672 54.672 56.287 0.095 0.000 0.875 450 K CB 1.704 34.250 32.500 0.077 0.000 1.106 450 K HN 0.037 nan 8.250 nan 0.000 0.450 451 P HA -0.096 nan 4.420 nan 0.000 0.266 451 P C 0.569 178.010 177.300 0.235 0.000 1.195 451 P CA -0.230 63.047 63.100 0.294 0.000 0.768 451 P CB 0.225 31.996 31.700 0.118 0.000 0.838 452 W N 3.701 125.157 121.300 0.260 0.000 2.392 452 W HA 0.020 4.679 4.660 -0.001 0.000 0.279 452 W C -0.557 176.115 176.519 0.255 0.000 1.225 452 W CA 0.451 57.923 57.345 0.212 0.000 1.233 452 W CB -0.852 28.733 29.460 0.209 0.000 1.122 452 W HN 0.208 nan 8.180 nan 0.000 0.561 453 F N 2.103 121.437 119.950 -1.025 0.000 2.569 453 F HA 0.400 4.927 4.527 -0.001 0.000 0.312 453 F C 0.334 175.727 175.800 -0.678 0.000 1.109 453 F CA -1.317 56.026 58.000 -1.095 0.000 0.919 453 F CB 1.419 39.233 39.000 -1.975 0.000 1.211 453 F HN -0.457 nan 8.300 nan 0.000 0.446 454 K N 3.538 123.490 120.400 -0.747 0.000 2.485 454 K HA 0.209 4.528 4.320 -0.001 0.000 0.277 454 K C -0.662 175.607 176.600 -0.552 0.000 0.990 454 K CA -0.263 55.690 56.287 -0.556 0.000 0.994 454 K CB 0.996 33.224 32.500 -0.452 0.000 0.906 454 K HN 0.322 nan 8.250 nan 0.000 0.488 455 V N 3.462 123.197 119.914 -0.298 0.000 2.686 455 V HA -0.044 4.075 4.120 -0.001 0.000 0.295 455 V C 0.712 176.791 176.094 -0.025 0.000 1.055 455 V CA -0.605 61.564 62.300 -0.218 0.000 1.050 455 V CB 0.959 32.624 31.823 -0.263 0.000 0.984 455 V HN 0.749 nan 8.190 nan 0.000 0.482 456 N N 5.563 124.280 118.700 0.028 0.000 2.483 456 N HA 0.080 4.820 4.740 -0.001 0.000 0.264 456 N C -1.742 173.803 175.510 0.059 0.000 1.197 456 N CA -1.301 51.768 53.050 0.032 0.000 0.927 456 N CB 1.666 40.143 38.487 -0.016 0.000 1.065 456 N HN 0.304 nan 8.380 nan 0.000 0.461 457 P HA -0.106 nan 4.420 nan 0.000 0.223 457 P C 0.433 177.679 177.300 -0.090 0.000 1.144 457 P CA 0.986 64.083 63.100 -0.006 0.000 0.783 457 P CB 0.061 31.685 31.700 -0.126 0.000 0.771 458 N N -0.549 118.092 118.700 -0.098 0.000 2.515 458 N HA -0.174 4.565 4.740 -0.001 0.000 0.191 458 N C 1.305 176.742 175.510 -0.122 0.000 1.182 458 N CA 0.231 53.200 53.050 -0.134 0.000 0.879 458 N CB -1.667 36.750 38.487 -0.116 0.000 0.984 458 N HN 0.333 nan 8.380 nan 0.000 0.453 459 Y N -0.306 119.933 120.300 -0.102 0.000 2.403 459 Y HA -0.001 4.548 4.550 -0.001 0.000 0.291 459 Y C 1.655 177.516 175.900 -0.066 0.000 1.143 459 Y CA 0.765 58.809 58.100 -0.093 0.000 1.257 459 Y CB -0.451 37.962 38.460 -0.080 0.000 0.984 459 Y HN 0.103 nan 8.280 nan 0.000 0.550 460 Q N 0.505 119.828 119.800 -0.795 0.000 2.297 460 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 460 Q C 2.167 178.021 176.000 -0.244 0.000 0.962 460 Q CA 1.468 56.935 55.803 -0.560 0.000 0.879 460 Q CB -0.103 28.287 28.738 -0.580 0.000 0.947 460 Q HN 0.900 nan 8.270 nan 0.000 0.462 461 E N 0.964 121.046 120.200 -0.197 0.000 2.340 461 E HA 0.150 4.500 4.350 -0.001 0.000 0.198 461 E C 0.765 177.321 176.600 -0.075 0.000 0.961 461 E CA 0.281 56.611 56.400 -0.117 0.000 0.905 461 E CB 0.384 30.017 29.700 -0.112 0.000 0.884 461 E HN 0.254 nan 8.360 nan 0.000 0.491 462 I N 2.306 122.833 120.570 -0.072 0.000 2.437 462 I HA 0.408 4.578 4.170 -0.001 0.000 0.279 462 I C -0.968 175.116 176.117 -0.055 0.000 1.028 462 I CA -0.900 60.368 61.300 -0.054 0.000 1.142 462 I CB 1.171 39.132 38.000 -0.065 0.000 1.266 462 I HN 0.363 nan 8.210 nan 0.000 0.461 463 N N 3.827 122.504 118.700 -0.038 0.000 2.591 463 N HA 0.542 5.282 4.740 -0.001 0.000 0.263 463 N C 0.124 175.624 175.510 -0.017 0.000 1.308 463 N CA -0.716 52.307 53.050 -0.045 0.000 0.837 463 N CB 1.496 40.012 38.487 0.048 0.000 1.548 463 N HN 0.271 nan 8.380 nan 0.000 0.493 464 A N 0.385 123.194 122.820 -0.018 0.000 1.902 464 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 464 A C 1.729 179.333 177.584 0.033 0.000 1.181 464 A CA 1.893 53.953 52.037 0.037 0.000 0.623 464 A CB -0.986 18.060 19.000 0.076 0.000 0.818 464 A HN 0.476 nan 8.150 nan 0.000 0.443 465 V N -0.360 119.599 119.914 0.075 0.000 2.332 465 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 465 V C 2.811 178.924 176.094 0.032 0.000 1.055 465 V CA 2.336 64.668 62.300 0.054 0.000 1.038 465 V CB -0.710 31.155 31.823 0.070 0.000 0.651 465 V HN 0.666 nan 8.190 nan 0.000 0.450 466 S N -1.057 114.664 115.700 0.035 0.000 2.399 466 S HA -0.233 4.236 4.470 -0.001 0.000 0.231 466 S C 1.969 176.593 174.600 0.039 0.000 1.022 466 S CA 1.751 59.970 58.200 0.031 0.000 0.983 466 S CB -0.114 63.100 63.200 0.023 0.000 0.803 466 S HN 0.733 nan 8.310 nan 0.000 0.480 467 Q N 0.205 120.031 119.800 0.042 0.000 2.250 467 Q HA 0.038 4.378 4.340 -0.001 0.000 0.200 467 Q C 2.297 178.341 176.000 0.074 0.000 0.941 467 Q CA 1.193 57.048 55.803 0.086 0.000 0.872 467 Q CB -0.174 28.656 28.738 0.154 0.000 0.965 467 Q HN 0.669 nan 8.270 nan 0.000 0.480 468 V N -0.843 119.026 119.914 -0.076 0.000 2.594 468 V HA -0.152 3.967 4.120 -0.001 0.000 0.253 468 V C 1.996 178.125 176.094 0.058 0.000 1.069 468 V CA 1.900 64.121 62.300 -0.131 0.000 1.082 468 V CB -1.290 30.382 31.823 -0.252 0.000 0.680 468 V HN 0.373 nan 8.190 nan 0.000 0.469 469 T N -3.724 110.862 114.554 0.055 0.000 3.086 469 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 469 T C 0.762 175.510 174.700 0.080 0.000 1.074 469 T CA -0.115 62.026 62.100 0.068 0.000 0.988 469 T CB -0.027 68.869 68.868 0.046 0.000 0.988 469 T HN 0.453 nan 8.240 nan 0.000 0.530 470 Q N 2.343 122.203 119.800 0.099 0.000 2.368 470 Q HA 0.273 4.613 4.340 -0.001 0.000 0.256 470 Q C -1.831 174.245 176.000 0.127 0.000 0.980 470 Q CA -2.566 53.295 55.803 0.097 0.000 0.887 470 Q CB 2.082 30.872 28.738 0.087 0.000 1.221 470 Q HN 0.187 nan 8.270 nan 0.000 0.458 471 P HA -0.176 nan 4.420 nan 0.000 0.218 471 P C 0.415 177.795 177.300 0.132 0.000 1.146 471 P CA 1.222 64.393 63.100 0.117 0.000 0.813 471 P CB 0.527 32.280 31.700 0.087 0.000 0.778 472 D N -0.302 120.168 120.400 0.117 0.000 2.342 472 D HA 0.019 4.659 4.640 -0.001 0.000 0.221 472 D C 0.391 176.768 176.300 0.129 0.000 1.101 472 D CA -0.157 53.912 54.000 0.116 0.000 0.837 472 D CB -0.079 40.765 40.800 0.073 0.000 0.938 472 D HN 0.122 nan 8.370 nan 0.000 0.508 473 S N -1.639 114.162 115.700 0.169 0.000 2.614 473 S HA 0.111 4.581 4.470 -0.001 0.000 0.265 473 S C 1.619 176.366 174.600 0.245 0.000 1.303 473 S CA -0.743 57.571 58.200 0.190 0.000 1.000 473 S CB 1.583 64.922 63.200 0.232 0.000 0.935 473 S HN -0.077 nan 8.310 nan 0.000 0.551 474 V N 0.937 120.995 119.914 0.240 0.000 2.343 474 V HA -0.123 3.996 4.120 -0.001 0.000 0.247 474 V C 1.933 178.284 176.094 0.430 0.000 1.051 474 V CA 2.230 64.714 62.300 0.307 0.000 1.036 474 V CB -1.331 30.650 31.823 0.263 0.000 0.654 474 V HN 0.885 nan 8.190 nan 0.000 0.451 475 F N 1.827 121.930 119.950 0.256 0.000 2.091 475 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 475 F C 2.297 178.241 175.800 0.239 0.000 1.103 475 F CA 2.111 60.256 58.000 0.242 0.000 1.228 475 F CB -0.314 38.807 39.000 0.202 0.000 0.984 475 F HN 0.176 nan 8.300 nan 0.000 0.477 476 N N -0.993 117.905 118.700 0.330 0.000 2.512 476 N HA -0.173 4.566 4.740 -0.001 0.000 0.183 476 N C 1.531 177.099 175.510 0.096 0.000 1.073 476 N CA 0.770 53.923 53.050 0.172 0.000 0.911 476 N CB -0.458 38.186 38.487 0.262 0.000 0.964 476 N HN 0.439 nan 8.380 nan 0.000 0.447 477 Y N 0.146 120.483 120.300 0.061 0.000 2.243 477 Y HA -0.087 4.462 4.550 -0.001 0.000 0.293 477 Y C 1.819 177.692 175.900 -0.045 0.000 1.124 477 Y CA 1.127 59.229 58.100 0.004 0.000 1.159 477 Y CB -0.387 38.077 38.460 0.007 0.000 1.008 477 Y HN -0.052 nan 8.280 nan 0.000 0.527 478 Y N 0.143 120.410 120.300 -0.054 0.000 2.181 478 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 478 Y C 2.849 178.594 175.900 -0.258 0.000 1.146 478 Y CA 2.144 60.163 58.100 -0.135 0.000 1.164 478 Y CB -0.386 38.016 38.460 -0.098 0.000 0.982 478 Y HN 0.008 nan 8.280 nan 0.000 0.515 479 R N 0.344 120.730 120.500 -0.190 0.000 2.091 479 R HA -0.238 4.102 4.340 -0.001 0.000 0.238 479 R C 2.079 178.278 176.300 -0.169 0.000 1.136 479 R CA 2.058 58.019 56.100 -0.232 0.000 0.959 479 R CB -0.230 29.901 30.300 -0.283 0.000 0.856 479 R HN 0.449 nan 8.270 nan 0.000 0.437 480 Q N 0.134 119.816 119.800 -0.197 0.000 2.084 480 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 480 Q C 2.280 178.119 176.000 -0.268 0.000 0.978 480 Q CA 1.561 57.234 55.803 -0.217 0.000 0.844 480 Q CB -0.071 28.509 28.738 -0.265 0.000 0.898 480 Q HN 0.386 nan 8.270 nan 0.000 0.426 481 L N 0.156 121.160 121.223 -0.365 0.000 2.093 481 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 481 L C 2.240 178.966 176.870 -0.240 0.000 1.085 481 L CA 0.859 55.501 54.840 -0.330 0.000 0.755 481 L CB -0.279 41.551 42.059 -0.381 0.000 0.904 481 L HN 0.256 nan 8.230 nan 0.000 0.435 482 I N -0.241 120.201 120.570 -0.214 0.000 2.315 482 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 482 I C 2.688 178.593 176.117 -0.353 0.000 1.117 482 I CA 1.209 62.337 61.300 -0.286 0.000 1.404 482 I CB -0.242 37.640 38.000 -0.197 0.000 1.071 482 I HN 0.241 nan 8.210 nan 0.000 0.419 483 K N 1.579 121.882 120.400 -0.162 0.000 2.057 483 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 483 K C 2.153 178.718 176.600 -0.058 0.000 1.050 483 K CA 1.393 57.658 56.287 -0.037 0.000 0.935 483 K CB -0.037 32.452 32.500 -0.018 0.000 0.715 483 K HN 0.232 nan 8.250 nan 0.000 0.439 484 I N 0.825 121.321 120.570 -0.124 0.000 2.226 484 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 484 I C 2.793 178.828 176.117 -0.137 0.000 1.100 484 I CA 1.172 62.395 61.300 -0.129 0.000 1.374 484 I CB -0.265 37.632 38.000 -0.172 0.000 1.057 484 I HN 0.249 nan 8.210 nan 0.000 0.413 485 R N 0.099 120.495 120.500 -0.173 0.000 2.081 485 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 485 R C 2.464 178.730 176.300 -0.057 0.000 1.131 485 R CA 1.529 57.538 56.100 -0.153 0.000 0.960 485 R CB -0.252 29.936 30.300 -0.186 0.000 0.856 485 R HN 0.388 nan 8.270 nan 0.000 0.436 486 H N 0.356 119.402 119.070 -0.040 0.000 2.421 486 H HA -0.082 4.474 4.556 -0.001 0.000 0.298 486 H C 1.307 176.624 175.328 -0.020 0.000 1.087 486 H CA 1.383 57.419 56.048 -0.019 0.000 1.330 486 H CB -0.039 29.715 29.762 -0.014 0.000 1.388 486 H HN 0.328 nan 8.280 nan 0.000 0.526 487 D N 0.017 120.470 120.400 0.088 0.000 2.305 487 D HA 0.079 4.719 4.640 -0.001 0.000 0.206 487 D C 0.493 176.797 176.300 0.006 0.000 0.974 487 D CA 0.394 54.416 54.000 0.038 0.000 0.871 487 D CB 0.633 41.441 40.800 0.014 0.000 0.947 487 D HN 0.290 nan 8.370 nan 0.000 0.516 488 I N 1.210 121.755 120.570 -0.043 0.000 2.405 488 I HA 0.155 4.325 4.170 -0.001 0.000 0.280 488 I C -1.768 174.322 176.117 -0.046 0.000 1.027 488 I CA -1.960 59.285 61.300 -0.093 0.000 1.161 488 I CB 2.425 40.230 38.000 -0.325 0.000 1.300 488 I HN -0.333 nan 8.210 nan 0.000 0.463 489 P HA -0.231 nan 4.420 nan 0.000 0.216 489 P C 1.568 178.954 177.300 0.143 0.000 1.150 489 P CA 1.218 64.400 63.100 0.137 0.000 0.843 489 P CB 0.342 32.139 31.700 0.163 0.000 0.787 490 A N -0.777 122.103 122.820 0.099 0.000 2.019 490 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 490 A C 2.047 179.666 177.584 0.058 0.000 1.164 490 A CA 1.264 53.379 52.037 0.131 0.000 0.644 490 A CB -1.528 17.612 19.000 0.234 0.000 0.805 490 A HN 0.169 nan 8.150 nan 0.000 0.449 491 L N -1.087 120.098 121.223 -0.064 0.000 2.478 491 L HA -0.054 4.286 4.340 -0.001 0.000 0.223 491 L C 2.266 179.118 176.870 -0.030 0.000 1.140 491 L CA 1.157 55.955 54.840 -0.070 0.000 0.842 491 L CB -0.389 41.572 42.059 -0.163 0.000 0.953 491 L HN 0.342 nan 8.230 nan 0.000 0.452 492 T N -2.033 112.494 114.554 -0.045 0.000 3.053 492 T HA -0.009 4.340 4.350 -0.001 0.000 0.236 492 T C 1.399 176.036 174.700 -0.105 0.000 0.996 492 T CA 0.745 62.752 62.100 -0.154 0.000 1.185 492 T CB -0.082 68.514 68.868 -0.453 0.000 0.892 492 T HN 0.155 nan 8.240 nan 0.000 0.432 493 Y N 1.497 121.899 120.300 0.170 0.000 2.500 493 Y HA 0.405 4.955 4.550 -0.001 0.000 0.270 493 Y C 1.760 177.753 175.900 0.154 0.000 1.134 493 Y CA -0.759 57.452 58.100 0.184 0.000 1.293 493 Y CB -0.105 38.409 38.460 0.091 0.000 1.063 493 Y HN 0.179 nan 8.280 nan 0.000 0.534 494 G N 0.698 109.649 108.800 0.252 0.000 2.491 494 G HA2 0.130 4.089 3.960 -0.001 0.000 0.238 494 G HA3 0.130 4.089 3.960 -0.001 0.000 0.238 494 G C 0.022 175.033 174.900 0.184 0.000 1.277 494 G CA -0.365 44.856 45.100 0.203 0.000 0.851 494 G HN 0.037 nan 8.290 nan 0.000 0.573 495 T N 1.107 115.754 114.554 0.154 0.000 2.934 495 T HA 0.048 4.397 4.350 -0.001 0.000 0.306 495 T C -0.315 174.481 174.700 0.161 0.000 1.042 495 T CA 0.684 62.866 62.100 0.138 0.000 1.145 495 T CB 0.380 69.305 68.868 0.095 0.000 0.982 495 T HN 0.389 nan 8.240 nan 0.000 0.544 496 Y N 2.628 122.945 120.300 0.030 0.000 2.341 496 Y HA 0.437 4.986 4.550 -0.001 0.000 0.340 496 Y C -0.168 175.750 175.900 0.030 0.000 0.997 496 Y CA -0.545 57.565 58.100 0.017 0.000 1.149 496 Y CB 0.912 39.323 38.460 -0.081 0.000 1.171 496 Y HN 0.567 nan 8.280 nan 0.000 0.494 497 T N 6.484 120.756 114.554 -0.469 0.000 2.890 497 T HA 0.104 4.454 4.350 -0.001 0.000 0.295 497 T C -1.397 173.042 174.700 -0.436 0.000 0.993 497 T CA -0.757 61.141 62.100 -0.337 0.000 0.979 497 T CB 0.645 69.445 68.868 -0.114 0.000 0.967 497 T HN 0.571 nan 8.240 nan 0.000 0.441 498 D N 2.886 123.072 120.400 -0.356 0.000 2.348 498 D HA 0.166 4.805 4.640 -0.001 0.000 0.253 498 D C 1.159 177.460 176.300 0.001 0.000 1.161 498 D CA -0.425 53.505 54.000 -0.117 0.000 0.876 498 D CB 0.978 41.815 40.800 0.061 0.000 1.160 498 D HN 0.430 nan 8.370 nan 0.000 0.459 499 L N 2.316 123.573 121.223 0.056 0.000 2.201 499 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 499 L C 0.726 177.658 176.870 0.103 0.000 1.105 499 L CA 0.825 55.713 54.840 0.081 0.000 0.775 499 L CB -0.023 42.115 42.059 0.132 0.000 0.913 499 L HN 0.386 nan 8.230 nan 0.000 0.440 500 D N -1.792 118.684 120.400 0.126 0.000 2.362 500 D HA 0.148 4.787 4.640 -0.001 0.000 0.232 500 D C -2.185 174.179 176.300 0.107 0.000 1.329 500 D CA -1.256 52.810 54.000 0.110 0.000 0.944 500 D CB 1.245 42.124 40.800 0.132 0.000 1.471 500 D HN -0.254 nan 8.370 nan 0.000 0.533 501 P HA -0.003 nan 4.420 nan 0.000 0.223 501 P C 0.770 178.098 177.300 0.047 0.000 1.144 501 P CA 0.829 63.974 63.100 0.075 0.000 0.783 501 P CB 0.396 32.131 31.700 0.058 0.000 0.771 502 A N -1.601 121.244 122.820 0.042 0.000 2.308 502 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 502 A C 0.812 178.405 177.584 0.014 0.000 1.216 502 A CA -0.184 51.866 52.037 0.022 0.000 0.864 502 A CB -1.044 17.967 19.000 0.018 0.000 0.902 502 A HN 0.170 nan 8.150 nan 0.000 0.499 503 N N 0.475 119.192 118.700 0.028 0.000 2.430 503 N HA 0.112 4.852 4.740 -0.001 0.000 0.265 503 N C -0.432 175.056 175.510 -0.036 0.000 1.100 503 N CA -0.241 52.819 53.050 0.016 0.000 0.961 503 N CB 0.537 39.058 38.487 0.057 0.000 1.075 503 N HN 0.045 nan 8.380 nan 0.000 0.478 504 D N 1.482 121.844 120.400 -0.064 0.000 2.349 504 D HA 0.085 4.725 4.640 -0.001 0.000 0.214 504 D C 0.366 176.574 176.300 -0.154 0.000 1.063 504 D CA 0.480 54.407 54.000 -0.123 0.000 0.847 504 D CB 0.584 41.315 40.800 -0.115 0.000 0.933 504 D HN 0.413 nan 8.370 nan 0.000 0.513 505 S N -1.015 114.619 115.700 -0.111 0.000 2.807 505 S HA 0.142 4.612 4.470 -0.001 0.000 0.247 505 S C 0.669 175.221 174.600 -0.080 0.000 1.078 505 S CA -0.166 57.966 58.200 -0.113 0.000 0.867 505 S CB 1.603 64.747 63.200 -0.094 0.000 0.797 505 S HN -0.084 nan 8.310 nan 0.000 0.515 506 V N 3.058 122.915 119.914 -0.095 0.000 2.409 506 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 506 V C -1.286 174.787 176.094 -0.036 0.000 1.020 506 V CA -0.750 61.464 62.300 -0.144 0.000 0.848 506 V CB 1.055 32.582 31.823 -0.493 0.000 0.990 506 V HN 0.455 nan 8.190 nan 0.000 0.430 507 Y N 4.868 125.162 120.300 -0.010 0.000 2.350 507 Y HA 0.712 5.262 4.550 -0.001 0.000 0.340 507 Y C 0.104 176.051 175.900 0.078 0.000 1.006 507 Y CA -1.412 56.744 58.100 0.094 0.000 1.166 507 Y CB 0.943 39.577 38.460 0.290 0.000 1.168 507 Y HN 0.713 nan 8.280 nan 0.000 0.502 508 A N 7.692 130.545 122.820 0.055 0.000 2.427 508 A HA 0.742 5.062 4.320 -0.001 0.000 0.298 508 A C -2.080 175.508 177.584 0.007 0.000 1.036 508 A CA -0.580 51.391 52.037 -0.111 0.000 0.701 508 A CB 0.839 19.792 19.000 -0.080 0.000 1.250 508 A HN 0.869 nan 8.150 nan 0.000 0.412 509 Y N -0.884 119.278 120.300 -0.230 0.000 2.638 509 Y HA 0.838 5.387 4.550 -0.001 0.000 0.335 509 Y C -0.140 175.652 175.900 -0.180 0.000 1.155 509 Y CA -0.583 57.351 58.100 -0.275 0.000 1.046 509 Y CB 1.043 39.211 38.460 -0.488 0.000 1.303 509 Y HN 0.766 nan 8.280 nan 0.000 0.460 510 T N 0.008 114.556 114.554 -0.009 0.000 2.932 510 T HA 0.773 5.123 4.350 -0.001 0.000 0.289 510 T C -0.864 173.898 174.700 0.104 0.000 1.039 510 T CA -1.118 60.990 62.100 0.014 0.000 1.024 510 T CB 1.842 70.711 68.868 0.002 0.000 1.090 510 T HN 0.674 nan 8.240 nan 0.000 0.496 511 R N 1.475 122.067 120.500 0.154 0.000 2.476 511 R HA 0.672 5.011 4.340 -0.001 0.000 0.305 511 R C -1.101 175.316 176.300 0.196 0.000 0.965 511 R CA -0.665 55.553 56.100 0.197 0.000 0.867 511 R CB 1.795 32.222 30.300 0.211 0.000 1.176 511 R HN 0.787 nan 8.270 nan 0.000 0.447 512 S N 2.608 118.401 115.700 0.155 0.000 2.532 512 S HA 0.566 5.036 4.470 -0.001 0.000 0.299 512 S C -1.078 173.600 174.600 0.131 0.000 1.105 512 S CA -0.643 57.636 58.200 0.132 0.000 1.018 512 S CB 1.810 65.057 63.200 0.078 0.000 1.021 512 S HN 0.309 nan 8.310 nan 0.000 0.483 513 L N 3.222 124.524 121.223 0.132 0.000 2.485 513 L HA 0.634 4.974 4.340 -0.001 0.000 0.260 513 L C 0.704 177.623 176.870 0.081 0.000 0.998 513 L CA 0.883 55.792 54.840 0.115 0.000 0.883 513 L CB 0.242 42.387 42.059 0.144 0.000 1.196 513 L HN 0.982 nan 8.230 nan 0.000 0.443 514 G N 3.406 112.239 108.800 0.056 0.000 2.583 514 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.292 514 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.292 514 G C 0.834 175.751 174.900 0.029 0.000 1.203 514 G CA 0.483 45.605 45.100 0.037 0.000 0.987 514 G HN 1.227 nan 8.290 nan 0.000 0.554 515 A N -0.097 122.735 122.820 0.020 0.000 2.235 515 A HA 0.382 4.702 4.320 -0.001 0.000 0.208 515 A C 0.975 178.552 177.584 -0.011 0.000 1.172 515 A CA 1.538 53.576 52.037 0.002 0.000 0.786 515 A CB -0.094 18.905 19.000 -0.002 0.000 0.804 515 A HN 0.487 nan 8.150 nan 0.000 0.479 516 E N 0.999 121.212 120.200 0.022 0.000 2.044 516 E HA 0.290 4.640 4.350 -0.001 0.000 0.282 516 E C -0.556 176.052 176.600 0.013 0.000 1.031 516 E CA 0.043 56.456 56.400 0.022 0.000 0.824 516 E CB 0.854 30.652 29.700 0.163 0.000 1.076 516 E HN 0.409 nan 8.360 nan 0.000 0.395 517 K N 3.419 123.713 120.400 -0.177 0.000 2.397 517 K HA 0.372 4.692 4.320 -0.001 0.000 0.253 517 K C -1.454 174.940 176.600 -0.344 0.000 0.932 517 K CA -0.609 55.611 56.287 -0.111 0.000 0.795 517 K CB 0.982 33.441 32.500 -0.069 0.000 1.159 517 K HN 0.239 nan 8.250 nan 0.000 0.424 518 Y N 2.480 122.790 120.300 0.017 0.000 2.468 518 Y HA 0.464 5.014 4.550 -0.001 0.000 0.342 518 Y C -0.552 175.337 175.900 -0.017 0.000 1.021 518 Y CA -1.065 57.039 58.100 0.007 0.000 1.079 518 Y CB 1.761 40.218 38.460 -0.005 0.000 1.226 518 Y HN 0.455 nan 8.280 nan 0.000 0.460 519 L N 2.652 123.954 121.223 0.132 0.000 2.329 519 L HA 0.847 5.187 4.340 -0.001 0.000 0.279 519 L C -1.488 175.374 176.870 -0.013 0.000 1.014 519 L CA -0.675 54.187 54.840 0.037 0.000 0.814 519 L CB 1.547 43.655 42.059 0.082 0.000 1.257 519 L HN 0.427 nan 8.230 nan 0.000 0.424 520 V N 5.381 125.090 119.914 -0.341 0.000 2.540 520 V HA 0.697 4.816 4.120 -0.001 0.000 0.302 520 V C -0.665 175.177 176.094 -0.420 0.000 1.035 520 V CA -0.589 61.423 62.300 -0.480 0.000 0.873 520 V CB 1.947 33.136 31.823 -1.057 0.000 0.992 520 V HN 0.593 nan 8.190 nan 0.000 0.428 521 V N 4.854 124.692 119.914 -0.126 0.000 2.709 521 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 521 V C -0.794 175.309 176.094 0.015 0.000 1.062 521 V CA -0.597 61.663 62.300 -0.066 0.000 0.901 521 V CB 2.381 34.227 31.823 0.037 0.000 1.003 521 V HN 0.587 nan 8.190 nan 0.000 0.425 522 V N 3.501 123.453 119.914 0.064 0.000 2.569 522 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 522 V C -0.226 175.930 176.094 0.103 0.000 1.044 522 V CA -0.736 61.642 62.300 0.130 0.000 0.874 522 V CB 1.926 33.917 31.823 0.282 0.000 1.002 522 V HN 0.944 nan 8.190 nan 0.000 0.424 523 N N 3.411 122.091 118.700 -0.032 0.000 2.437 523 N HA 0.272 5.012 4.740 -0.001 0.000 0.243 523 N C 0.108 175.362 175.510 -0.428 0.000 1.041 523 N CA -0.406 52.559 53.050 -0.142 0.000 0.940 523 N CB 0.458 38.858 38.487 -0.146 0.000 1.133 523 N HN 0.581 nan 8.380 nan 0.000 0.506 524 F N 1.983 121.607 119.950 -0.543 0.000 2.802 524 F HA 0.149 4.676 4.527 -0.001 0.000 0.300 524 F C 0.985 176.088 175.800 -1.161 0.000 1.168 524 F CA 0.412 57.824 58.000 -0.979 0.000 1.433 524 F CB 0.132 38.816 39.000 -0.526 0.000 1.115 524 F HN 0.306 nan 8.300 nan 0.000 0.582 525 K N 0.522 120.515 120.400 -0.679 0.000 2.087 525 K HA 0.192 4.511 4.320 -0.001 0.000 0.255 525 K C 0.337 176.507 176.600 -0.718 0.000 0.988 525 K CA -0.259 55.679 56.287 -0.581 0.000 0.915 525 K CB 0.891 33.196 32.500 -0.324 0.000 1.043 525 K HN 0.151 nan 8.250 nan 0.000 0.457 526 E N 1.288 121.128 120.200 -0.600 0.000 2.349 526 E HA 0.055 4.405 4.350 -0.001 0.000 0.201 526 E C 0.013 176.458 176.600 -0.259 0.000 1.087 526 E CA -0.169 55.854 56.400 -0.629 0.000 1.128 526 E CB 0.766 29.982 29.700 -0.806 0.000 1.188 526 E HN 0.547 nan 8.360 nan 0.000 0.445 527 Q N 0.920 120.600 119.800 -0.199 0.000 2.423 527 Q HA 0.437 4.776 4.340 -0.001 0.000 0.278 527 Q C -0.462 175.498 176.000 -0.066 0.000 1.097 527 Q CA -0.851 54.904 55.803 -0.080 0.000 0.809 527 Q CB 1.539 30.231 28.738 -0.077 0.000 1.391 527 Q HN 0.163 nan 8.270 nan 0.000 0.428 528 M N 2.435 122.027 119.600 -0.014 0.000 2.249 528 M HA 0.436 4.916 4.480 -0.001 0.000 0.340 528 M C -1.229 175.061 176.300 -0.018 0.000 1.166 528 M CA 0.325 55.623 55.300 -0.004 0.000 1.115 528 M CB 0.295 32.906 32.600 0.018 0.000 1.606 528 M HN 0.805 nan 8.290 nan 0.000 0.448 529 M N 4.988 124.581 119.600 -0.012 0.000 2.457 529 M HA 0.456 4.935 4.480 -0.001 0.000 0.300 529 M C -0.772 175.548 176.300 0.033 0.000 1.141 529 M CA -0.381 54.919 55.300 -0.000 0.000 0.901 529 M CB 2.295 34.882 32.600 -0.021 0.000 1.687 529 M HN 0.639 nan 8.290 nan 0.000 0.449 530 R N 1.379 121.909 120.500 0.049 0.000 2.407 530 R HA 0.568 4.907 4.340 -0.001 0.000 0.303 530 R C -1.537 174.843 176.300 0.133 0.000 0.981 530 R CA -0.634 55.502 56.100 0.060 0.000 0.905 530 R CB 1.948 32.263 30.300 0.025 0.000 1.099 530 R HN 0.557 nan 8.270 nan 0.000 0.459 531 Y N 2.090 122.366 120.300 -0.040 0.000 2.322 531 Y HA 0.236 4.786 4.550 -0.001 0.000 0.324 531 Y C -0.976 174.891 175.900 -0.055 0.000 1.027 531 Y CA -1.316 56.759 58.100 -0.042 0.000 1.179 531 Y CB 1.148 39.584 38.460 -0.039 0.000 1.136 531 Y HN 0.384 nan 8.280 nan 0.000 0.449 532 K N 6.068 126.198 120.400 -0.451 0.000 2.258 532 K HA 0.452 4.772 4.320 -0.001 0.000 0.284 532 K C -1.119 175.115 176.600 -0.611 0.000 1.051 532 K CA -0.200 55.849 56.287 -0.395 0.000 0.923 532 K CB 0.386 32.736 32.500 -0.250 0.000 1.046 532 K HN 0.790 nan 8.250 nan 0.000 0.474 533 L N 6.806 127.789 121.223 -0.400 0.000 2.461 533 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 533 L C -1.523 175.206 176.870 -0.235 0.000 1.197 533 L CA -1.636 53.012 54.840 -0.320 0.000 0.836 533 L CB 0.304 42.261 42.059 -0.172 0.000 1.105 533 L HN 0.714 nan 8.230 nan 0.000 0.477 534 P HA 0.131 nan 4.420 nan 0.000 0.281 534 P C -0.882 176.371 177.300 -0.078 0.000 1.281 534 P CA -0.391 62.641 63.100 -0.114 0.000 0.811 534 P CB 0.607 32.262 31.700 -0.074 0.000 1.154 535 D N -0.389 119.975 120.400 -0.060 0.000 2.720 535 D HA -0.219 4.421 4.640 -0.001 0.000 0.229 535 D C -0.053 176.219 176.300 -0.047 0.000 1.198 535 D CA 1.135 55.108 54.000 -0.045 0.000 0.639 535 D CB -2.250 38.529 40.800 -0.034 0.000 1.003 535 D HN 0.606 nan 8.370 nan 0.000 0.411 536 N N -1.678 116.989 118.700 -0.055 0.000 2.693 536 N HA -0.249 4.491 4.740 -0.001 0.000 0.249 536 N C 0.053 175.531 175.510 -0.055 0.000 1.119 536 N CA 0.227 53.246 53.050 -0.053 0.000 0.717 536 N CB -0.643 37.819 38.487 -0.042 0.000 1.071 536 N HN 0.481 nan 8.380 nan 0.000 0.555 537 L N 0.665 121.851 121.223 -0.062 0.000 2.439 537 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 537 L C 0.831 177.658 176.870 -0.071 0.000 1.179 537 L CA 0.072 54.876 54.840 -0.061 0.000 0.828 537 L CB 0.962 42.985 42.059 -0.059 0.000 1.106 537 L HN 0.193 nan 8.230 nan 0.000 0.467 538 S N 2.036 117.696 115.700 -0.066 0.000 2.579 538 S HA 0.639 5.108 4.470 -0.001 0.000 0.272 538 S C -0.822 173.740 174.600 -0.064 0.000 1.141 538 S CA -0.970 57.188 58.200 -0.069 0.000 0.843 538 S CB 1.494 64.660 63.200 -0.057 0.000 1.122 538 S HN 0.381 nan 8.310 nan 0.000 0.468 539 I N 1.819 122.349 120.570 -0.066 0.000 2.395 539 I HA 0.316 4.486 4.170 -0.001 0.000 0.289 539 I C 1.558 177.665 176.117 -0.015 0.000 1.023 539 I CA -0.318 60.959 61.300 -0.039 0.000 1.350 539 I CB 1.358 39.325 38.000 -0.055 0.000 1.409 539 I HN 0.997 nan 8.210 nan 0.000 0.507 540 E N 6.596 126.791 120.200 -0.008 0.000 2.079 540 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 540 E C -0.007 176.607 176.600 0.024 0.000 0.961 540 E CA 0.608 57.003 56.400 -0.008 0.000 0.823 540 E CB 0.549 30.228 29.700 -0.035 0.000 0.789 540 E HN 0.670 nan 8.360 nan 0.000 0.459 541 K N -0.741 119.691 120.400 0.054 0.000 2.575 541 K HA 0.349 4.668 4.320 -0.001 0.000 0.279 541 K C -1.202 175.481 176.600 0.138 0.000 0.969 541 K CA -0.838 55.499 56.287 0.083 0.000 0.868 541 K CB 1.853 34.384 32.500 0.053 0.000 1.457 541 K HN -0.135 nan 8.250 nan 0.000 0.426 542 V N 3.055 123.050 119.914 0.134 0.000 2.614 542 V HA 0.053 4.172 4.120 -0.001 0.000 0.291 542 V C 1.169 177.256 176.094 -0.011 0.000 1.049 542 V CA -0.452 61.893 62.300 0.076 0.000 1.038 542 V CB 0.834 32.703 31.823 0.076 0.000 0.980 542 V HN 0.726 nan 8.190 nan 0.000 0.481 543 I N 4.026 124.536 120.570 -0.100 0.000 2.729 543 I HA 0.364 4.534 4.170 -0.001 0.000 0.256 543 I C 0.495 176.549 176.117 -0.104 0.000 1.115 543 I CA 1.462 62.728 61.300 -0.057 0.000 1.446 543 I CB 0.222 38.207 38.000 -0.025 0.000 1.176 543 I HN 0.504 nan 8.210 nan 0.000 0.446 544 I N 0.216 120.677 120.570 -0.182 0.000 2.947 544 I HA 0.231 4.400 4.170 -0.001 0.000 0.301 544 I C -2.307 173.731 176.117 -0.131 0.000 1.453 544 I CA -0.585 60.642 61.300 -0.123 0.000 0.984 544 I CB 2.543 40.458 38.000 -0.142 0.000 1.333 544 I HN 0.164 nan 8.210 nan 0.000 0.475 545 D N 2.922 123.335 120.400 0.022 0.000 2.615 545 D HA 0.680 5.319 4.640 -0.001 0.000 0.267 545 D C -1.493 174.899 176.300 0.153 0.000 1.236 545 D CA -0.461 53.574 54.000 0.060 0.000 0.839 545 D CB 1.876 42.692 40.800 0.027 0.000 1.380 545 D HN 0.531 nan 8.370 nan 0.000 0.433 546 S N -0.389 115.343 115.700 0.052 0.000 2.540 546 S HA 0.532 5.002 4.470 -0.001 0.000 0.275 546 S C -0.010 174.562 174.600 -0.047 0.000 1.123 546 S CA -0.551 57.581 58.200 -0.113 0.000 0.907 546 S CB 1.274 64.142 63.200 -0.554 0.000 1.081 546 S HN 0.869 nan 8.310 nan 0.000 0.476 547 N N 0.184 118.860 118.700 -0.039 0.000 2.776 547 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 547 N C -0.774 174.773 175.510 0.062 0.000 1.111 547 N CA 0.954 54.021 53.050 0.028 0.000 0.711 547 N CB -1.022 37.513 38.487 0.080 0.000 1.065 547 N HN 0.810 nan 8.380 nan 0.000 0.556 548 S N -1.441 114.292 115.700 0.055 0.000 2.548 548 S HA 0.652 5.121 4.470 -0.001 0.000 0.276 548 S C 0.346 174.983 174.600 0.062 0.000 1.129 548 S CA 0.319 58.561 58.200 0.069 0.000 0.931 548 S CB 1.944 65.196 63.200 0.087 0.000 1.068 548 S HN 0.419 nan 8.310 nan 0.000 0.480 549 K N 2.676 123.110 120.400 0.057 0.000 2.355 549 K HA 0.333 4.652 4.320 -0.001 0.000 0.198 549 K C 0.367 176.997 176.600 0.051 0.000 1.039 549 K CA 0.093 56.410 56.287 0.049 0.000 1.075 549 K CB -0.448 nan 32.500 nan 0.000 0.870 549 K HN 0.701 nan 8.250 nan 0.000 0.540 550 N N 1.133 119.867 118.700 0.056 0.000 2.458 550 N HA 0.073 4.813 4.740 -0.001 0.000 0.258 550 N C -0.381 175.165 175.510 0.059 0.000 1.219 550 N CA 0.007 53.089 53.050 0.053 0.000 0.902 550 N CB 1.409 39.928 38.487 0.053 0.000 1.076 550 N HN 0.090 nan 8.380 nan 0.000 0.455 551 V N 2.685 122.627 119.914 0.047 0.000 2.488 551 V HA 0.157 4.276 4.120 -0.001 0.000 0.277 551 V C 0.444 176.567 176.094 0.048 0.000 1.046 551 V CA -0.501 61.827 62.300 0.048 0.000 0.986 551 V CB 1.199 33.043 31.823 0.035 0.000 0.989 551 V HN 0.269 nan 8.190 nan 0.000 0.475 552 V N 6.611 126.564 119.914 0.066 0.000 2.417 552 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 552 V C 0.106 176.230 176.094 0.050 0.000 1.024 552 V CA -0.776 61.559 62.300 0.058 0.000 0.861 552 V CB 1.545 33.437 31.823 0.114 0.000 0.985 552 V HN 1.008 nan 8.190 nan 0.000 0.436 553 K N 2.999 123.414 120.400 0.024 0.000 2.352 553 K HA 0.637 4.956 4.320 -0.001 0.000 0.240 553 K C -0.455 176.151 176.600 0.010 0.000 1.017 553 K CA -1.176 55.124 56.287 0.021 0.000 0.851 553 K CB 1.460 33.968 32.500 0.013 0.000 1.261 553 K HN 0.181 nan 8.250 nan 0.000 0.451 554 K N 1.670 122.077 120.400 0.011 0.000 2.511 554 K HA -0.141 4.178 4.320 -0.001 0.000 0.277 554 K C -0.357 176.237 176.600 -0.010 0.000 1.025 554 K CA 0.974 57.262 56.287 0.003 0.000 1.112 554 K CB -0.531 31.970 32.500 0.003 0.000 0.859 554 K HN 0.857 nan 8.250 nan 0.000 0.485 555 N N 1.442 120.130 118.700 -0.019 0.000 2.965 555 N HA -0.200 4.540 4.740 -0.001 0.000 0.232 555 N C -0.850 174.636 175.510 -0.040 0.000 0.913 555 N CA 1.054 54.087 53.050 -0.029 0.000 0.981 555 N CB -1.028 37.444 38.487 -0.024 0.000 1.077 555 N HN 0.613 nan 8.380 nan 0.000 0.589 556 D N 0.086 120.460 120.400 -0.042 0.000 2.443 556 D HA 0.203 4.843 4.640 -0.001 0.000 0.239 556 D C 1.211 177.462 176.300 -0.083 0.000 1.136 556 D CA 0.751 54.716 54.000 -0.058 0.000 0.879 556 D CB 0.532 41.295 40.800 -0.061 0.000 1.195 556 D HN 0.379 nan 8.370 nan 0.000 0.443 557 S N 0.927 116.575 115.700 -0.087 0.000 2.780 557 S HA 0.237 4.706 4.470 -0.001 0.000 0.248 557 S C 0.134 174.659 174.600 -0.126 0.000 1.036 557 S CA -0.608 57.528 58.200 -0.107 0.000 1.061 557 S CB 0.134 63.277 63.200 -0.094 0.000 1.037 557 S HN 0.348 nan 8.310 nan 0.000 0.584 558 L N 1.596 122.754 121.223 -0.108 0.000 2.438 558 L HA 0.644 4.983 4.340 -0.001 0.000 0.270 558 L C -1.792 175.033 176.870 -0.076 0.000 0.972 558 L CA -0.913 53.867 54.840 -0.099 0.000 0.831 558 L CB 1.795 43.806 42.059 -0.079 0.000 1.273 558 L HN 0.195 nan 8.230 nan 0.000 0.405 559 L N 4.065 125.258 121.223 -0.050 0.000 2.307 559 L HA 0.489 4.829 4.340 -0.001 0.000 0.284 559 L C -0.277 176.604 176.870 0.019 0.000 1.023 559 L CA -0.394 54.427 54.840 -0.032 0.000 0.810 559 L CB 1.826 43.860 42.059 -0.042 0.000 1.231 559 L HN 0.602 nan 8.230 nan 0.000 0.423 560 E N 4.184 124.393 120.200 0.016 0.000 2.081 560 E HA 0.412 4.762 4.350 -0.001 0.000 0.276 560 E C -1.352 175.272 176.600 0.040 0.000 0.950 560 E CA -0.510 55.907 56.400 0.028 0.000 0.776 560 E CB 0.813 30.527 29.700 0.022 0.000 1.094 560 E HN 0.463 nan 8.360 nan 0.000 0.402 561 L N 5.057 126.305 121.223 0.040 0.000 2.272 561 L HA 0.417 4.757 4.340 -0.001 0.000 0.289 561 L C 0.364 177.252 176.870 0.031 0.000 1.032 561 L CA -0.796 54.067 54.840 0.039 0.000 0.810 561 L CB 1.230 43.300 42.059 0.019 0.000 1.205 561 L HN 0.432 nan 8.230 nan 0.000 0.422 562 K N 3.327 123.759 120.400 0.053 0.000 2.120 562 K HA 0.284 4.604 4.320 -0.001 0.000 0.245 562 K C -2.324 174.309 176.600 0.055 0.000 1.024 562 K CA -1.614 54.713 56.287 0.068 0.000 0.906 562 K CB 0.227 32.787 32.500 0.100 0.000 1.051 562 K HN 0.238 nan 8.250 nan 0.000 0.491 563 P HA -0.126 nan 4.420 nan 0.000 0.262 563 P C -0.894 176.475 177.300 0.115 0.000 1.182 563 P CA 0.483 63.573 63.100 -0.016 0.000 0.761 563 P CB 0.111 31.863 31.700 0.086 0.000 0.795 564 W N -0.398 120.827 121.300 -0.125 0.000 3.904 564 W HA -0.246 4.414 4.660 -0.001 0.000 0.312 564 W C 0.675 177.150 176.519 -0.073 0.000 1.159 564 W CA 0.292 57.561 57.345 -0.128 0.000 0.704 564 W CB -1.659 27.754 29.460 -0.079 0.000 2.209 564 W HN 0.442 nan 8.180 nan 0.000 1.468 565 Q N 1.503 121.383 119.800 0.132 0.000 2.392 565 Q HA 0.327 4.666 4.340 -0.001 0.000 0.262 565 Q C 0.614 176.668 176.000 0.091 0.000 1.003 565 Q CA 0.984 56.850 55.803 0.105 0.000 0.888 565 Q CB 0.919 29.709 28.738 0.088 0.000 1.260 565 Q HN 0.144 nan 8.270 nan 0.000 0.435 566 S N 1.507 117.256 115.700 0.082 0.000 2.595 566 S HA 0.966 5.436 4.470 -0.001 0.000 0.281 566 S C -0.582 174.068 174.600 0.083 0.000 1.117 566 S CA -0.256 57.995 58.200 0.086 0.000 0.873 566 S CB 2.064 65.312 63.200 0.080 0.000 1.108 566 S HN 0.893 nan 8.310 nan 0.000 0.477 567 G N -0.262 108.569 108.800 0.052 0.000 2.601 567 G HA2 0.565 4.525 3.960 -0.001 0.000 0.291 567 G HA3 0.565 4.525 3.960 -0.001 0.000 0.291 567 G C -2.083 172.627 174.900 -0.317 0.000 1.456 567 G CA -0.554 44.456 45.100 -0.149 0.000 0.804 567 G HN 1.134 nan 8.290 nan 0.000 0.499 568 V N 0.570 120.122 119.914 -0.603 0.000 2.588 568 V HA 0.687 4.806 4.120 -0.001 0.000 0.304 568 V C -1.331 174.374 176.094 -0.648 0.000 1.042 568 V CA -0.722 61.335 62.300 -0.405 0.000 0.877 568 V CB 1.281 32.976 31.823 -0.213 0.000 0.996 568 V HN 0.678 nan 8.190 nan 0.000 0.425 569 Y N 1.988 122.322 120.300 0.057 0.000 2.477 569 Y HA 0.560 5.110 4.550 -0.001 0.000 0.347 569 Y C 0.022 175.953 175.900 0.051 0.000 0.981 569 Y CA -1.029 57.103 58.100 0.053 0.000 1.033 569 Y CB 1.900 40.363 38.460 0.004 0.000 1.245 569 Y HN 0.493 nan 8.280 nan 0.000 0.455 570 K N 3.091 123.556 120.400 0.109 0.000 2.201 570 K HA 0.562 4.881 4.320 -0.001 0.000 0.278 570 K C -1.210 175.309 176.600 -0.135 0.000 1.027 570 K CA -0.295 55.856 56.287 -0.226 0.000 0.909 570 K CB 0.586 32.940 32.500 -0.244 0.000 1.062 570 K HN 0.709 nan 8.250 nan 0.000 0.465 571 L N 3.275 124.373 121.223 -0.208 0.000 2.379 571 L HA 0.289 4.629 4.340 -0.001 0.000 0.269 571 L C 0.346 177.146 176.870 -0.116 0.000 1.084 571 L CA -0.872 53.899 54.840 -0.116 0.000 0.802 571 L CB 1.293 43.294 42.059 -0.096 0.000 1.175 571 L HN 0.754 nan 8.230 nan 0.000 0.448 572 N N 1.348 120.002 118.700 -0.076 0.000 2.415 572 N HA 0.232 4.972 4.740 -0.001 0.000 0.248 572 N C -0.947 174.526 175.510 -0.061 0.000 1.271 572 N CA -0.069 52.944 53.050 -0.062 0.000 0.913 572 N CB 0.379 38.838 38.487 -0.046 0.000 1.129 572 N HN 0.523 nan 8.380 nan 0.000 0.444 573 Q N 0.000 119.770 119.800 -0.050 0.000 2.315 573 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 573 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 573 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 573 Q HN 0.000 nan 8.270 nan 0.000 0.481