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 3isd_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.716 174.700 0.026 0.000 1.109 10 T CA 0.000 62.109 62.100 0.015 0.000 1.349 10 T CB 0.000 68.878 68.868 0.016 0.000 0.612 11 L N 0.615 121.854 121.223 0.027 0.000 2.131 11 L HA 0.155 4.528 4.340 0.054 0.000 0.210 11 L C 1.340 178.251 176.870 0.068 0.000 1.092 11 L CA 0.975 55.840 54.840 0.042 0.000 0.759 11 L CB -0.206 41.873 42.059 0.033 0.000 0.903 11 L HN 0.442 nan 8.230 nan 0.000 0.435 12 N N -0.203 118.536 118.700 0.066 0.000 2.541 12 N HA 0.132 4.905 4.740 0.054 0.000 0.297 12 N C 1.255 176.782 175.510 0.028 0.000 1.503 12 N CA 0.390 53.480 53.050 0.067 0.000 0.919 12 N CB 1.096 39.631 38.487 0.080 0.000 1.305 12 N HN 0.130 nan 8.380 nan 0.000 0.501 13 G N 0.382 109.202 108.800 0.033 0.000 2.432 13 G HA2 -0.178 3.815 3.960 0.054 0.000 0.219 13 G HA3 -0.178 3.815 3.960 0.054 0.000 0.219 13 G C 1.449 176.343 174.900 -0.010 0.000 1.135 13 G CA 0.960 46.068 45.100 0.014 0.000 0.767 13 G HN 0.392 nan 8.290 nan 0.000 0.550 14 G N 1.061 109.880 108.800 0.032 0.000 2.402 14 G HA2 -0.123 3.870 3.960 0.054 0.000 0.216 14 G HA3 -0.123 3.870 3.960 0.054 0.000 0.216 14 G C 1.743 176.353 174.900 -0.484 0.000 1.162 14 G CA 0.786 45.888 45.100 0.003 0.000 0.777 14 G HN 0.447 nan 8.290 nan 0.000 0.539 15 I N 1.521 121.878 120.570 -0.354 0.000 2.202 15 I HA -0.135 4.068 4.170 0.054 0.000 0.242 15 I C 3.173 179.129 176.117 -0.269 0.000 1.091 15 I CA 1.697 62.751 61.300 -0.409 0.000 1.368 15 I CB -0.583 37.322 38.000 -0.159 0.000 1.058 15 I HN 0.280 nan 8.210 nan 0.000 0.410 16 T N -2.398 112.067 114.554 -0.148 0.000 2.867 16 T HA -0.138 4.245 4.350 0.054 0.000 0.268 16 T C 1.581 176.218 174.700 -0.106 0.000 1.057 16 T CA 1.106 63.150 62.100 -0.095 0.000 1.136 16 T CB -0.374 68.468 68.868 -0.043 0.000 0.874 16 T HN 0.191 nan 8.240 nan 0.000 0.466 17 D N 0.959 121.285 120.400 -0.123 0.000 2.117 17 D HA -0.055 4.617 4.640 0.054 0.000 0.197 17 D C 1.958 178.181 176.300 -0.128 0.000 0.987 17 D CA 1.116 55.059 54.000 -0.095 0.000 0.829 17 D CB -0.312 40.448 40.800 -0.066 0.000 0.961 17 D HN 0.450 nan 8.370 nan 0.000 0.460 18 M N 0.036 119.500 119.600 -0.227 0.000 2.200 18 M HA -0.099 4.414 4.480 0.054 0.000 0.265 18 M C 1.813 177.980 176.300 -0.222 0.000 1.066 18 M CA 1.088 56.244 55.300 -0.239 0.000 1.127 18 M CB 0.048 32.409 32.600 -0.399 0.000 1.379 18 M HN -0.053 nan 8.290 nan 0.000 0.420 19 L N -0.356 120.749 121.223 -0.196 0.000 2.217 19 L HA -0.117 4.255 4.340 0.054 0.000 0.211 19 L C 2.164 178.931 176.870 -0.173 0.000 1.107 19 L CA 1.048 55.781 54.840 -0.179 0.000 0.783 19 L CB -0.752 41.288 42.059 -0.031 0.000 0.919 19 L HN 0.339 nan 8.230 nan 0.000 0.442 20 T N -1.126 113.364 114.554 -0.107 0.000 2.809 20 T HA -0.178 4.205 4.350 0.054 0.000 0.260 20 T C 1.775 176.457 174.700 -0.031 0.000 1.039 20 T CA 1.084 63.154 62.100 -0.049 0.000 1.141 20 T CB 0.029 68.884 68.868 -0.021 0.000 0.869 20 T HN 0.329 nan 8.240 nan 0.000 0.437 21 E N 0.617 120.784 120.200 -0.055 0.000 2.153 21 E HA -0.076 4.307 4.350 0.054 0.000 0.194 21 E C 2.085 178.665 176.600 -0.034 0.000 0.988 21 E CA 0.715 57.105 56.400 -0.018 0.000 0.811 21 E CB -0.169 29.514 29.700 -0.029 0.000 0.746 21 E HN 0.399 nan 8.360 nan 0.000 0.466 22 L N 0.218 121.326 121.223 -0.192 0.000 2.056 22 L HA -0.142 4.231 4.340 0.054 0.000 0.207 22 L C 2.582 179.332 176.870 -0.201 0.000 1.078 22 L CA 1.042 55.676 54.840 -0.342 0.000 0.749 22 L CB -0.357 41.163 42.059 -0.899 0.000 0.901 22 L HN 0.217 nan 8.230 nan 0.000 0.433 23 A N 0.176 122.906 122.820 -0.151 0.000 1.858 23 A HA -0.228 4.125 4.320 0.054 0.000 0.216 23 A C 2.016 179.844 177.584 0.406 0.000 1.190 23 A CA 1.977 54.137 52.037 0.205 0.000 0.617 23 A CB -0.622 18.430 19.000 0.086 0.000 0.827 23 A HN 0.442 nan 8.150 nan 0.000 0.443 24 N N -1.065 117.807 118.700 0.287 0.000 2.289 24 N HA -0.131 4.642 4.740 0.054 0.000 0.184 24 N C 1.411 177.025 175.510 0.173 0.000 1.016 24 N CA 1.486 54.673 53.050 0.229 0.000 0.872 24 N CB -0.569 38.016 38.487 0.163 0.000 0.973 24 N HN 0.649 nan 8.380 nan 0.000 0.433 25 F N 2.371 122.358 119.950 0.062 0.000 2.113 25 F HA -0.049 4.511 4.527 0.054 0.000 0.297 25 F C 2.021 177.864 175.800 0.072 0.000 1.103 25 F CA 1.116 59.144 58.000 0.048 0.000 1.248 25 F CB 0.058 39.071 39.000 0.021 0.000 0.999 25 F HN -0.131 nan 8.300 nan 0.000 0.475 26 E N 0.835 121.016 120.200 -0.032 0.000 2.265 26 E HA -0.213 4.170 4.350 0.054 0.000 0.196 26 E C 1.926 178.464 176.600 -0.103 0.000 0.996 26 E CA 0.918 57.257 56.400 -0.102 0.000 0.832 26 E CB -0.332 29.512 29.700 0.240 0.000 0.756 26 E HN 0.546 nan 8.360 nan 0.000 0.491 27 K N 0.498 120.861 120.400 -0.061 0.000 2.078 27 K HA -0.030 4.322 4.320 0.054 0.000 0.203 27 K C 1.685 178.163 176.600 -0.203 0.000 1.043 27 K CA 0.670 56.836 56.287 -0.202 0.000 0.960 27 K CB 0.221 32.441 32.500 -0.467 0.000 0.761 27 K HN -0.041 nan 8.250 nan 0.000 0.448 28 N N 0.441 119.047 118.700 -0.157 0.000 2.173 28 N HA -0.097 4.676 4.740 0.054 0.000 0.184 28 N C 1.937 177.364 175.510 -0.138 0.000 1.025 28 N CA 1.155 54.135 53.050 -0.118 0.000 0.852 28 N CB -0.170 38.291 38.487 -0.044 0.000 0.998 28 N HN 0.005 nan 8.380 nan 0.000 0.427 29 V N 0.962 120.737 119.914 -0.232 0.000 2.283 29 V HA -0.035 4.118 4.120 0.054 0.000 0.239 29 V C 2.163 178.067 176.094 -0.316 0.000 1.035 29 V CA 1.343 63.479 62.300 -0.273 0.000 1.018 29 V CB -0.731 30.864 31.823 -0.380 0.000 0.658 29 V HN 0.197 nan 8.190 nan 0.000 0.459 30 S N -1.152 114.243 115.700 -0.509 0.000 2.447 30 S HA -0.152 4.351 4.470 0.054 0.000 0.233 30 S C 0.936 175.432 174.600 -0.173 0.000 1.006 30 S CA 0.534 58.546 58.200 -0.313 0.000 0.957 30 S CB -0.324 62.683 63.200 -0.322 0.000 0.773 30 S HN 0.665 nan 8.310 nan 0.000 0.507 31 Q N -0.983 118.713 119.800 -0.174 0.000 2.468 31 Q HA -0.217 4.155 4.340 0.054 0.000 0.289 31 Q C -0.174 175.769 176.000 -0.095 0.000 1.299 31 Q CA 0.468 56.195 55.803 -0.126 0.000 0.838 31 Q CB -1.742 26.937 28.738 -0.098 0.000 1.195 31 Q HN 0.548 nan 8.270 nan 0.000 0.456 32 A N 0.512 123.282 122.820 -0.083 0.000 2.937 32 A HA 0.400 4.752 4.320 0.054 0.000 0.338 32 A C 0.735 178.315 177.584 -0.005 0.000 1.273 32 A CA -0.330 51.692 52.037 -0.025 0.000 0.937 32 A CB 0.102 19.110 19.000 0.014 0.000 1.133 32 A HN 0.392 nan 8.150 nan 0.000 0.491 33 I N 0.698 121.210 120.570 -0.096 0.000 2.315 33 I HA -0.241 3.962 4.170 0.054 0.000 0.251 33 I C 1.896 177.973 176.117 -0.067 0.000 1.125 33 I CA 1.844 63.073 61.300 -0.118 0.000 1.392 33 I CB -0.117 37.724 38.000 -0.265 0.000 1.065 33 I HN 0.691 nan 8.210 nan 0.000 0.424 34 H N 0.290 119.414 119.070 0.090 0.000 2.448 34 H HA 0.046 4.635 4.556 0.055 0.000 0.292 34 H C 2.088 177.444 175.328 0.046 0.000 1.035 34 H CA 0.912 56.998 56.048 0.064 0.000 1.349 34 H CB -0.044 29.732 29.762 0.024 0.000 1.425 34 H HN 0.392 nan 8.280 nan 0.000 0.539 35 K N 0.283 120.773 120.400 0.150 0.000 2.155 35 K HA -0.129 4.223 4.320 0.054 0.000 0.203 35 K C 2.016 178.705 176.600 0.150 0.000 1.052 35 K CA 0.662 56.991 56.287 0.070 0.000 0.948 35 K CB -0.101 32.463 32.500 0.106 0.000 0.728 35 K HN 0.200 nan 8.250 nan 0.000 0.448 36 Y N 2.847 123.211 120.300 0.106 0.000 2.097 36 Y HA -0.272 4.311 4.550 0.055 0.000 0.282 36 Y C 1.788 177.761 175.900 0.123 0.000 1.152 36 Y CA 1.607 59.793 58.100 0.143 0.000 1.136 36 Y CB -0.365 38.127 38.460 0.052 0.000 0.975 36 Y HN 0.051 nan 8.280 nan 0.000 0.498 37 N N 0.674 119.380 118.700 0.009 0.000 2.084 37 N HA -0.192 4.581 4.740 0.054 0.000 0.190 37 N C 2.077 177.530 175.510 -0.094 0.000 1.030 37 N CA 1.676 54.668 53.050 -0.097 0.000 0.849 37 N CB -0.998 37.534 38.487 0.075 0.000 1.012 37 N HN 0.546 nan 8.380 nan 0.000 0.423 38 A N 0.347 123.129 122.820 -0.065 0.000 1.917 38 A HA -0.200 4.153 4.320 0.054 0.000 0.219 38 A C 1.946 179.441 177.584 -0.149 0.000 1.182 38 A CA 1.338 53.295 52.037 -0.132 0.000 0.633 38 A CB -0.936 17.938 19.000 -0.210 0.000 0.819 38 A HN 0.319 nan 8.150 nan 0.000 0.448 39 Y N -0.307 119.951 120.300 -0.070 0.000 2.263 39 Y HA -0.075 4.508 4.550 0.055 0.000 0.292 39 Y C 2.626 178.450 175.900 -0.125 0.000 1.130 39 Y CA 1.391 59.445 58.100 -0.077 0.000 1.179 39 Y CB -0.255 38.178 38.460 -0.045 0.000 0.998 39 Y HN 0.269 nan 8.280 nan 0.000 0.532 40 R N -0.101 120.361 120.500 -0.063 0.000 2.115 40 R HA -0.104 4.268 4.340 0.054 0.000 0.226 40 R C 2.223 178.485 176.300 -0.064 0.000 1.100 40 R CA 1.047 57.071 56.100 -0.126 0.000 0.980 40 R CB -0.156 29.962 30.300 -0.304 0.000 0.875 40 R HN 0.248 nan 8.270 nan 0.000 0.445 41 K N 1.157 121.522 120.400 -0.058 0.000 2.025 41 K HA -0.080 4.273 4.320 0.054 0.000 0.207 41 K C 2.074 178.664 176.600 -0.016 0.000 1.049 41 K CA 1.354 57.623 56.287 -0.031 0.000 0.933 41 K CB -0.084 32.397 32.500 -0.033 0.000 0.714 41 K HN 0.119 nan 8.250 nan 0.000 0.438 42 A N 0.920 123.733 122.820 -0.012 0.000 1.972 42 A HA -0.083 4.269 4.320 0.054 0.000 0.219 42 A C 2.214 179.800 177.584 0.003 0.000 1.169 42 A CA 1.832 53.867 52.037 -0.003 0.000 0.635 42 A CB -0.574 18.434 19.000 0.014 0.000 0.810 42 A HN 0.492 nan 8.150 nan 0.000 0.446 43 A N -1.226 121.600 122.820 0.009 0.000 2.016 43 A HA 0.061 4.414 4.320 0.054 0.000 0.217 43 A C 2.355 179.938 177.584 -0.001 0.000 1.162 43 A CA 1.684 53.720 52.037 -0.002 0.000 0.662 43 A CB -0.600 18.394 19.000 -0.009 0.000 0.812 43 A HN 0.511 nan 8.150 nan 0.000 0.450 44 S N -0.187 115.513 115.700 -0.000 0.000 2.387 44 S HA -0.113 4.390 4.470 0.054 0.000 0.226 44 S C 2.003 176.615 174.600 0.021 0.000 1.026 44 S CA 1.716 59.922 58.200 0.010 0.000 0.972 44 S CB -0.561 62.646 63.200 0.013 0.000 0.814 44 S HN 0.842 nan 8.310 nan 0.000 0.477 45 V N -0.153 119.770 119.914 0.016 0.000 2.488 45 V HA 0.099 4.252 4.120 0.054 0.000 0.246 45 V C 2.111 178.227 176.094 0.035 0.000 1.046 45 V CA 1.374 63.688 62.300 0.023 0.000 1.053 45 V CB -0.885 30.941 31.823 0.005 0.000 0.679 45 V HN 0.515 nan 8.190 nan 0.000 0.458 46 I N 1.393 121.972 120.570 0.014 0.000 2.315 46 I HA -0.107 4.096 4.170 0.054 0.000 0.248 46 I C 2.923 179.091 176.117 0.085 0.000 1.117 46 I CA 1.501 62.819 61.300 0.030 0.000 1.404 46 I CB -0.604 37.392 38.000 -0.007 0.000 1.071 46 I HN 0.380 nan 8.210 nan 0.000 0.419 47 A N 0.615 123.463 122.820 0.048 0.000 2.070 47 A HA -0.179 4.173 4.320 0.054 0.000 0.220 47 A C 2.115 179.726 177.584 0.044 0.000 1.159 47 A CA 1.421 53.482 52.037 0.039 0.000 0.656 47 A CB -0.350 18.661 19.000 0.018 0.000 0.800 47 A HN 0.366 nan 8.150 nan 0.000 0.453 48 K N -1.928 118.508 120.400 0.060 0.000 2.374 48 K HA 0.100 4.453 4.320 0.054 0.000 0.196 48 K C -0.471 176.179 176.600 0.084 0.000 1.023 48 K CA -0.299 56.016 56.287 0.046 0.000 1.103 48 K CB 0.157 32.680 32.500 0.039 0.000 0.848 48 K HN 0.475 nan 8.250 nan 0.000 0.528 49 Y N 3.323 123.601 120.300 -0.036 0.000 2.393 49 Y HA 0.087 4.668 4.550 0.053 0.000 0.338 49 Y C -1.734 174.105 175.900 -0.103 0.000 1.029 49 Y CA -2.744 55.329 58.100 -0.045 0.000 1.239 49 Y CB 0.954 39.416 38.460 0.004 0.000 1.170 49 Y HN -0.016 nan 8.280 nan 0.000 0.515 50 P HA -0.025 nan 4.420 nan 0.000 0.245 50 P C -0.697 176.118 177.300 -0.809 0.000 1.212 50 P CA 1.004 63.729 63.100 -0.625 0.000 0.774 50 P CB 0.320 31.645 31.700 -0.625 0.000 0.999 51 H N -0.162 118.581 119.070 -0.546 0.000 2.679 51 H HA 0.307 4.895 4.556 0.054 0.000 0.367 51 H C -0.037 175.284 175.328 -0.012 0.000 1.162 51 H CA -0.958 54.921 56.048 -0.283 0.000 1.181 51 H CB 2.052 31.610 29.762 -0.340 0.000 1.693 51 H HN -0.089 nan 8.280 nan 0.000 0.538 52 K N 2.730 123.226 120.400 0.160 0.000 2.383 52 K HA 0.176 4.528 4.320 0.054 0.000 0.286 52 K C -0.220 176.508 176.600 0.213 0.000 1.051 52 K CA -0.333 56.049 56.287 0.159 0.000 0.974 52 K CB 0.066 32.629 32.500 0.106 0.000 0.968 52 K HN 0.442 nan 8.250 nan 0.000 0.475 53 I N 5.730 126.442 120.570 0.236 0.000 2.587 53 I HA -0.079 4.124 4.170 0.054 0.000 0.284 53 I C 0.846 177.046 176.117 0.139 0.000 1.134 53 I CA 0.463 61.886 61.300 0.205 0.000 1.410 53 I CB 0.637 38.721 38.000 0.140 0.000 1.392 53 I HN 0.732 nan 8.210 nan 0.000 0.545 54 K N 3.920 124.390 120.400 0.116 0.000 2.353 54 K HA 0.139 4.492 4.320 0.054 0.000 0.195 54 K C 0.001 176.641 176.600 0.065 0.000 1.031 54 K CA 0.057 56.394 56.287 0.082 0.000 1.079 54 K CB 0.387 32.926 32.500 0.065 0.000 0.857 54 K HN 0.757 nan 8.250 nan 0.000 0.535 55 S N -2.552 113.186 115.700 0.064 0.000 2.578 55 S HA 0.286 4.789 4.470 0.054 0.000 0.272 55 S C 0.769 175.391 174.600 0.038 0.000 1.145 55 S CA -0.579 57.650 58.200 0.049 0.000 0.835 55 S CB 0.943 64.164 63.200 0.036 0.000 1.104 55 S HN 0.045 nan 8.310 nan 0.000 0.458 56 G N 1.074 109.895 108.800 0.035 0.000 2.422 56 G HA2 0.106 4.098 3.960 0.054 0.000 0.218 56 G HA3 0.106 4.098 3.960 0.054 0.000 0.218 56 G C 1.533 176.434 174.900 0.002 0.000 1.146 56 G CA 1.053 46.165 45.100 0.021 0.000 0.769 56 G HN 1.468 nan 8.290 nan 0.000 0.547 57 A N 0.670 123.494 122.820 0.007 0.000 1.940 57 A HA -0.095 4.257 4.320 0.054 0.000 0.219 57 A C 2.139 179.716 177.584 -0.011 0.000 1.176 57 A CA 2.074 54.111 52.037 0.000 0.000 0.631 57 A CB -0.443 18.561 19.000 0.007 0.000 0.814 57 A HN 0.497 nan 8.150 nan 0.000 0.446 58 E N -0.262 119.935 120.200 -0.006 0.000 2.077 58 E HA -0.124 4.258 4.350 0.054 0.000 0.193 58 E C 2.150 178.690 176.600 -0.100 0.000 0.989 58 E CA 0.993 57.385 56.400 -0.014 0.000 0.800 58 E CB -0.228 29.493 29.700 0.034 0.000 0.746 58 E HN 0.557 nan 8.360 nan 0.000 0.452 59 A N 1.248 124.005 122.820 -0.105 0.000 1.930 59 A HA -0.169 4.184 4.320 0.054 0.000 0.217 59 A C 2.064 179.572 177.584 -0.128 0.000 1.175 59 A CA 1.694 53.631 52.037 -0.167 0.000 0.627 59 A CB -0.398 18.545 19.000 -0.094 0.000 0.815 59 A HN 0.130 nan 8.150 nan 0.000 0.443 60 K N 0.700 121.058 120.400 -0.069 0.000 2.218 60 K HA -0.139 4.214 4.320 0.054 0.000 0.205 60 K C 1.665 178.235 176.600 -0.050 0.000 1.046 60 K CA 1.833 58.092 56.287 -0.047 0.000 0.933 60 K CB -0.330 32.156 32.500 -0.024 0.000 0.728 60 K HN 0.514 nan 8.250 nan 0.000 0.454 61 K N -0.046 120.318 120.400 -0.061 0.000 2.209 61 K HA -0.042 4.311 4.320 0.054 0.000 0.204 61 K C 0.138 176.710 176.600 -0.048 0.000 1.048 61 K CA 0.576 56.838 56.287 -0.042 0.000 0.940 61 K CB -0.210 32.272 32.500 -0.029 0.000 0.729 61 K HN 0.159 nan 8.250 nan 0.000 0.451 62 L N 3.166 124.334 121.223 -0.091 0.000 2.349 62 L HA 0.166 4.539 4.340 0.054 0.000 0.275 62 L C -2.062 174.782 176.870 -0.044 0.000 1.115 62 L CA -2.154 52.639 54.840 -0.077 0.000 0.820 62 L CB 0.177 42.151 42.059 -0.143 0.000 1.135 62 L HN -0.078 nan 8.230 nan 0.000 0.445 63 P HA 0.104 nan 4.420 nan 0.000 0.270 63 P C 0.600 177.890 177.300 -0.017 0.000 1.242 63 P CA 0.468 63.562 63.100 -0.011 0.000 0.768 63 P CB 1.276 32.981 31.700 0.007 0.000 0.820 64 G N 2.469 111.253 108.800 -0.026 0.000 2.428 64 G HA2 -0.166 3.826 3.960 0.054 0.000 0.199 64 G HA3 -0.166 3.826 3.960 0.054 0.000 0.199 64 G C -0.291 174.583 174.900 -0.043 0.000 1.005 64 G CA -0.357 44.723 45.100 -0.033 0.000 0.671 64 G HN 0.468 nan 8.290 nan 0.000 0.485 65 V N 2.698 122.587 119.914 -0.041 0.000 2.320 65 V HA 0.674 4.827 4.120 0.054 0.000 0.265 65 V C 1.167 177.240 176.094 -0.035 0.000 1.048 65 V CA 0.331 62.608 62.300 -0.040 0.000 0.865 65 V CB 0.551 32.343 31.823 -0.053 0.000 1.043 65 V HN 0.666 nan 8.190 nan 0.000 0.474 66 G N 3.361 112.140 108.800 -0.034 0.000 2.641 66 G HA2 0.338 4.331 3.960 0.054 0.000 0.239 66 G HA3 0.338 4.331 3.960 0.054 0.000 0.239 66 G C 0.961 175.853 174.900 -0.014 0.000 1.402 66 G CA 0.407 45.491 45.100 -0.027 0.000 1.046 66 G HN 0.477 nan 8.290 nan 0.000 0.565 67 T N 0.868 115.417 114.554 -0.009 0.000 2.588 67 T HA -0.080 4.303 4.350 0.054 0.000 0.261 67 T C 2.425 177.133 174.700 0.014 0.000 1.069 67 T CA 1.325 63.426 62.100 0.002 0.000 1.172 67 T CB -0.224 68.646 68.868 0.002 0.000 0.863 67 T HN 0.262 nan 8.240 nan 0.000 0.408 68 K N 1.011 121.421 120.400 0.015 0.000 2.127 68 K HA -0.058 4.294 4.320 0.054 0.000 0.208 68 K C 2.214 178.850 176.600 0.060 0.000 1.047 68 K CA 1.244 57.553 56.287 0.037 0.000 0.927 68 K CB -0.718 31.804 32.500 0.037 0.000 0.716 68 K HN 0.434 nan 8.250 nan 0.000 0.450 69 I N 0.526 121.127 120.570 0.050 0.000 2.500 69 I HA -0.164 4.039 4.170 0.054 0.000 0.252 69 I C 2.424 178.571 176.117 0.050 0.000 1.142 69 I CA 0.626 61.972 61.300 0.077 0.000 1.451 69 I CB -0.319 37.721 38.000 0.067 0.000 1.093 69 I HN 0.035 nan 8.210 nan 0.000 0.430 70 A N 0.949 123.786 122.820 0.028 0.000 1.908 70 A HA -0.233 4.120 4.320 0.054 0.000 0.218 70 A C 2.167 179.773 177.584 0.037 0.000 1.181 70 A CA 1.749 53.800 52.037 0.022 0.000 0.627 70 A CB -0.538 18.468 19.000 0.010 0.000 0.818 70 A HN 0.462 nan 8.150 nan 0.000 0.445 71 E N -0.116 120.109 120.200 0.041 0.000 2.072 71 E HA -0.176 4.206 4.350 0.054 0.000 0.191 71 E C 2.024 178.661 176.600 0.062 0.000 0.985 71 E CA 1.249 57.677 56.400 0.046 0.000 0.801 71 E CB -0.196 29.529 29.700 0.042 0.000 0.750 71 E HN 0.585 nan 8.360 nan 0.000 0.452 72 K N 0.657 121.100 120.400 0.071 0.000 2.097 72 K HA -0.106 4.247 4.320 0.054 0.000 0.206 72 K C 2.175 178.840 176.600 0.108 0.000 1.049 72 K CA 0.959 57.296 56.287 0.084 0.000 0.933 72 K CB -0.095 32.454 32.500 0.082 0.000 0.717 72 K HN 0.142 nan 8.250 nan 0.000 0.442 73 I N 1.298 121.922 120.570 0.089 0.000 2.252 73 I HA -0.269 3.934 4.170 0.054 0.000 0.245 73 I C 1.877 178.081 176.117 0.146 0.000 1.102 73 I CA 1.137 62.505 61.300 0.114 0.000 1.385 73 I CB -0.274 37.764 38.000 0.064 0.000 1.064 73 I HN 0.154 nan 8.210 nan 0.000 0.414 74 D N 0.610 121.067 120.400 0.094 0.000 2.123 74 D HA -0.243 4.430 4.640 0.054 0.000 0.196 74 D C 2.022 178.370 176.300 0.079 0.000 0.992 74 D CA 1.325 55.371 54.000 0.076 0.000 0.833 74 D CB -0.145 40.685 40.800 0.050 0.000 0.954 74 D HN 0.409 nan 8.370 nan 0.000 0.455 75 E N -0.501 119.752 120.200 0.089 0.000 2.047 75 E HA -0.172 4.210 4.350 0.054 0.000 0.191 75 E C 2.131 178.784 176.600 0.088 0.000 0.987 75 E CA 0.480 56.925 56.400 0.074 0.000 0.799 75 E CB -0.196 29.549 29.700 0.075 0.000 0.752 75 E HN 0.187 nan 8.360 nan 0.000 0.449 76 F N 1.437 121.390 119.950 0.006 0.000 2.095 76 F HA -0.189 4.370 4.527 0.055 0.000 0.298 76 F C 2.029 177.834 175.800 0.008 0.000 1.104 76 F CA 1.386 59.389 58.000 0.005 0.000 1.232 76 F CB -0.204 38.800 39.000 0.006 0.000 0.987 76 F HN -0.002 nan 8.300 nan 0.000 0.475 77 L N -0.360 120.930 121.223 0.111 0.000 2.083 77 L HA -0.203 4.169 4.340 0.054 0.000 0.209 77 L C 2.694 179.519 176.870 -0.075 0.000 1.083 77 L CA 1.186 56.034 54.840 0.015 0.000 0.752 77 L CB -1.081 41.035 42.059 0.094 0.000 0.899 77 L HN 0.274 nan 8.230 nan 0.000 0.433 78 A N -0.295 122.496 122.820 -0.049 0.000 1.878 78 A HA -0.132 4.221 4.320 0.054 0.000 0.213 78 A C 2.358 179.887 177.584 -0.092 0.000 1.192 78 A CA 1.728 53.734 52.037 -0.053 0.000 0.619 78 A CB -0.658 18.331 19.000 -0.019 0.000 0.837 78 A HN 0.451 nan 8.150 nan 0.000 0.446 79 T N -5.031 109.454 114.554 -0.114 0.000 3.065 79 T HA 0.396 4.778 4.350 0.054 0.000 0.252 79 T C 1.482 176.058 174.700 -0.207 0.000 1.099 79 T CA 1.179 63.206 62.100 -0.122 0.000 1.063 79 T CB 0.248 69.074 68.868 -0.070 0.000 0.948 79 T HN 1.690 nan 8.240 nan 0.000 0.506 80 G N 1.988 110.546 108.800 -0.404 0.000 2.205 80 G HA2 -0.270 3.723 3.960 0.054 0.000 0.261 80 G HA3 -0.270 3.723 3.960 0.054 0.000 0.261 80 G C 0.000 174.589 174.900 -0.520 0.000 0.980 80 G CA 0.751 45.514 45.100 -0.561 0.000 0.632 80 G HN 1.022 nan 8.290 nan 0.000 0.533 81 K N -1.842 118.397 120.400 -0.270 0.000 2.428 81 K HA 0.843 5.196 4.320 0.054 0.000 0.279 81 K C -1.912 174.772 176.600 0.141 0.000 1.041 81 K CA -1.276 55.028 56.287 0.028 0.000 0.887 81 K CB 1.291 33.798 32.500 0.012 0.000 1.535 81 K HN 0.599 nan 8.250 nan 0.000 0.417 82 L N 1.637 122.944 121.223 0.141 0.000 2.404 82 L HA 0.464 4.837 4.340 0.054 0.000 0.272 82 L C 0.832 177.721 176.870 0.032 0.000 0.980 82 L CA -0.275 54.623 54.840 0.097 0.000 0.836 82 L CB 1.775 43.893 42.059 0.098 0.000 1.238 82 L HN 0.774 nan 8.230 nan 0.000 0.408 83 R N 2.036 122.546 120.500 0.017 0.000 2.096 83 R HA -0.187 4.186 4.340 0.054 0.000 0.240 83 R C 1.675 177.959 176.300 -0.027 0.000 1.139 83 R CA 2.047 58.145 56.100 -0.003 0.000 0.952 83 R CB -0.109 30.191 30.300 -0.000 0.000 0.854 83 R HN 0.609 nan 8.270 nan 0.000 0.436 84 K N 0.961 121.341 120.400 -0.033 0.000 2.160 84 K HA -0.167 4.185 4.320 0.054 0.000 0.206 84 K C 1.843 178.361 176.600 -0.138 0.000 1.047 84 K CA 1.323 57.564 56.287 -0.077 0.000 0.930 84 K CB -0.037 32.425 32.500 -0.064 0.000 0.720 84 K HN 0.197 nan 8.250 nan 0.000 0.450 85 L N 0.375 121.535 121.223 -0.105 0.000 2.341 85 L HA -0.059 4.314 4.340 0.054 0.000 0.214 85 L C 2.301 179.123 176.870 -0.081 0.000 1.115 85 L CA 0.357 55.124 54.840 -0.122 0.000 0.820 85 L CB -0.179 41.835 42.059 -0.075 0.000 0.944 85 L HN 0.153 nan 8.230 nan 0.000 0.452 86 E N 0.835 121.005 120.200 -0.049 0.000 2.047 86 E HA -0.183 4.200 4.350 0.054 0.000 0.191 86 E C 2.088 178.662 176.600 -0.042 0.000 0.987 86 E CA 1.110 57.492 56.400 -0.031 0.000 0.799 86 E CB 0.009 29.699 29.700 -0.017 0.000 0.752 86 E HN 0.422 nan 8.360 nan 0.000 0.449 87 K N 0.583 120.949 120.400 -0.056 0.000 2.009 87 K HA -0.112 4.241 4.320 0.054 0.000 0.210 87 K C 2.342 178.898 176.600 -0.074 0.000 1.049 87 K CA 1.250 57.503 56.287 -0.056 0.000 0.929 87 K CB -0.293 32.171 32.500 -0.060 0.000 0.714 87 K HN 0.082 nan 8.250 nan 0.000 0.440 88 I N 0.854 121.336 120.570 -0.146 0.000 2.194 88 I HA -0.324 3.879 4.170 0.054 0.000 0.246 88 I C 2.228 178.310 176.117 -0.058 0.000 1.093 88 I CA 1.448 62.640 61.300 -0.180 0.000 1.355 88 I CB -0.194 37.562 38.000 -0.406 0.000 1.046 88 I HN 0.148 nan 8.210 nan 0.000 0.413 89 R N 0.087 120.561 120.500 -0.043 0.000 2.189 89 R HA -0.100 4.272 4.340 0.054 0.000 0.218 89 R C 2.118 178.422 176.300 0.006 0.000 1.074 89 R CA 0.813 56.913 56.100 -0.001 0.000 0.991 89 R CB -0.089 30.212 30.300 0.001 0.000 0.883 89 R HN 0.505 nan 8.270 nan 0.000 0.457 90 Q N 0.060 119.857 119.800 -0.005 0.000 2.297 90 Q HA -0.018 4.354 4.340 0.054 0.000 0.203 90 Q C -0.063 175.942 176.000 0.008 0.000 0.931 90 Q CA 0.136 55.939 55.803 0.000 0.000 0.885 90 Q CB 0.237 28.972 28.738 -0.005 0.000 0.991 90 Q HN 0.153 nan 8.270 nan 0.000 0.498 91 D N 0.982 121.389 120.400 0.013 0.000 2.434 91 D HA -0.081 4.591 4.640 0.054 0.000 0.252 91 D C 0.318 176.643 176.300 0.042 0.000 1.185 91 D CA 0.205 54.222 54.000 0.029 0.000 0.886 91 D CB 0.939 41.764 40.800 0.043 0.000 1.148 91 D HN -0.004 nan 8.370 nan 0.000 0.483 92 D N 2.006 122.427 120.400 0.035 0.000 2.144 92 D HA -0.154 4.518 4.640 0.054 0.000 0.199 92 D C 1.428 177.760 176.300 0.054 0.000 0.984 92 D CA 1.441 55.462 54.000 0.035 0.000 0.834 92 D CB 0.344 41.158 40.800 0.022 0.000 0.955 92 D HN 0.453 nan 8.370 nan 0.000 0.465 93 T N -1.023 113.569 114.554 0.063 0.000 2.668 93 T HA -0.122 4.261 4.350 0.054 0.000 0.262 93 T C 2.109 176.872 174.700 0.104 0.000 1.045 93 T CA 1.527 63.673 62.100 0.076 0.000 1.152 93 T CB -0.476 68.435 68.868 0.071 0.000 0.864 93 T HN 0.059 nan 8.240 nan 0.000 0.419 94 S N 1.565 117.345 115.700 0.133 0.000 2.359 94 S HA -0.137 4.365 4.470 0.054 0.000 0.223 94 S C 2.477 177.181 174.600 0.173 0.000 1.039 94 S CA 1.377 59.694 58.200 0.196 0.000 1.042 94 S CB -0.584 62.777 63.200 0.267 0.000 0.915 94 S HN 0.387 nan 8.310 nan 0.000 0.439 95 S N 1.211 116.991 115.700 0.133 0.000 2.399 95 S HA -0.057 4.446 4.470 0.054 0.000 0.231 95 S C 2.202 176.896 174.600 0.156 0.000 1.022 95 S CA 1.097 59.374 58.200 0.129 0.000 0.983 95 S CB -0.295 62.953 63.200 0.080 0.000 0.803 95 S HN 0.497 nan 8.310 nan 0.000 0.480 96 S N 1.315 117.094 115.700 0.132 0.000 2.357 96 S HA 0.103 4.606 4.470 0.054 0.000 0.221 96 S C 1.786 176.505 174.600 0.199 0.000 1.031 96 S CA 0.755 59.048 58.200 0.155 0.000 0.982 96 S CB -0.293 62.968 63.200 0.102 0.000 0.853 96 S HN 0.412 nan 8.310 nan 0.000 0.458 97 I N 2.122 122.783 120.570 0.152 0.000 2.226 97 I HA -0.200 4.003 4.170 0.054 0.000 0.245 97 I C 2.347 178.540 176.117 0.126 0.000 1.100 97 I CA 0.867 62.243 61.300 0.127 0.000 1.374 97 I CB -0.412 37.640 38.000 0.087 0.000 1.057 97 I HN 0.248 nan 8.210 nan 0.000 0.413 98 N N 0.782 119.572 118.700 0.151 0.000 2.069 98 N HA -0.238 4.535 4.740 0.054 0.000 0.191 98 N C 1.811 177.412 175.510 0.153 0.000 1.031 98 N CA 1.551 54.689 53.050 0.147 0.000 0.852 98 N CB -0.403 38.193 38.487 0.182 0.000 1.018 98 N HN 0.282 nan 8.380 nan 0.000 0.423 99 F N 1.653 121.656 119.950 0.088 0.000 2.113 99 F HA -0.032 4.528 4.527 0.055 0.000 0.297 99 F C 2.166 178.033 175.800 0.111 0.000 1.103 99 F CA 0.971 59.031 58.000 0.101 0.000 1.248 99 F CB -0.438 38.598 39.000 0.061 0.000 0.999 99 F HN -0.050 nan 8.300 nan 0.000 0.475 100 L N 0.138 121.361 121.223 0.000 0.000 2.079 100 L HA -0.244 4.129 4.340 0.054 0.000 0.210 100 L C 2.573 179.394 176.870 -0.082 0.000 1.081 100 L CA 1.898 56.695 54.840 -0.072 0.000 0.752 100 L CB -1.428 40.694 42.059 0.106 0.000 0.896 100 L HN 0.353 nan 8.230 nan 0.000 0.433 101 T N -2.964 111.572 114.554 -0.029 0.000 3.025 101 T HA -0.192 4.191 4.350 0.054 0.000 0.270 101 T C 1.842 176.520 174.700 -0.036 0.000 1.126 101 T CA 0.763 62.850 62.100 -0.022 0.000 1.105 101 T CB -0.337 68.521 68.868 -0.017 0.000 0.884 101 T HN 0.289 nan 8.240 nan 0.000 0.522 102 R N 0.385 120.837 120.500 -0.081 0.000 2.237 102 R HA 0.150 4.523 4.340 0.054 0.000 0.219 102 R C 0.167 176.496 176.300 0.048 0.000 1.080 102 R CA 0.152 56.222 56.100 -0.050 0.000 0.995 102 R CB -0.140 30.108 30.300 -0.087 0.000 0.875 102 R HN 0.320 nan 8.270 nan 0.000 0.462 103 V N 1.203 121.171 119.914 0.090 0.000 2.461 103 V HA 0.028 4.181 4.120 0.054 0.000 0.275 103 V C 0.375 176.531 176.094 0.103 0.000 1.047 103 V CA -0.299 62.105 62.300 0.174 0.000 0.955 103 V CB 1.545 33.416 31.823 0.081 0.000 0.988 103 V HN 0.095 nan 8.190 nan 0.000 0.471 104 S N 4.037 119.847 115.700 0.183 0.000 2.498 104 S HA 0.438 4.940 4.470 0.054 0.000 0.281 104 S C 1.187 175.775 174.600 -0.019 0.000 1.265 104 S CA 0.779 59.084 58.200 0.175 0.000 1.071 104 S CB -0.038 63.389 63.200 0.378 0.000 0.894 104 S HN 1.530 nan 8.310 nan 0.000 0.491 105 G N 4.213 112.814 108.800 -0.330 0.000 2.278 105 G HA2 -0.161 3.832 3.960 0.054 0.000 0.210 105 G HA3 -0.161 3.832 3.960 0.054 0.000 0.210 105 G C 0.047 174.797 174.900 -0.249 0.000 1.000 105 G CA -0.129 44.531 45.100 -0.733 0.000 0.635 105 G HN 0.698 nan 8.290 nan 0.000 0.495 106 I N 2.385 122.901 120.570 -0.091 0.000 2.328 106 I HA 0.575 4.777 4.170 0.054 0.000 0.287 106 I C 1.041 177.149 176.117 -0.014 0.000 1.012 106 I CA -0.246 61.061 61.300 0.012 0.000 1.195 106 I CB 1.283 39.344 38.000 0.101 0.000 1.350 106 I HN 0.195 nan 8.210 nan 0.000 0.464 107 G N 6.127 114.909 108.800 -0.030 0.000 2.671 107 G HA2 0.420 4.412 3.960 0.054 0.000 0.275 107 G HA3 0.420 4.412 3.960 0.054 0.000 0.275 107 G C -2.123 172.753 174.900 -0.040 0.000 1.368 107 G CA -1.105 43.966 45.100 -0.047 0.000 1.044 107 G HN 0.301 nan 8.290 nan 0.000 0.543 108 P HA -0.158 nan 4.420 nan 0.000 0.215 108 P C 2.260 179.525 177.300 -0.058 0.000 1.157 108 P CA 2.105 65.167 63.100 -0.064 0.000 0.874 108 P CB 0.173 31.817 31.700 -0.093 0.000 0.790 109 S N -1.177 114.481 115.700 -0.071 0.000 2.345 109 S HA -0.151 4.351 4.470 0.054 0.000 0.220 109 S C 1.993 176.521 174.600 -0.120 0.000 1.031 109 S CA 1.471 59.620 58.200 -0.085 0.000 0.996 109 S CB -1.083 62.066 63.200 -0.085 0.000 0.882 109 S HN 0.070 nan 8.310 nan 0.000 0.445 110 A N 1.192 123.930 122.820 -0.138 0.000 1.930 110 A HA 0.273 4.625 4.320 0.054 0.000 0.217 110 A C 2.417 179.881 177.584 -0.200 0.000 1.175 110 A CA 1.734 53.605 52.037 -0.277 0.000 0.627 110 A CB -1.259 17.621 19.000 -0.200 0.000 0.815 110 A HN 0.727 nan 8.150 nan 0.000 0.443 111 A N -0.030 122.813 122.820 0.038 0.000 1.877 111 A HA -0.178 4.175 4.320 0.054 0.000 0.216 111 A C 2.248 179.899 177.584 0.112 0.000 1.186 111 A CA 1.766 53.910 52.037 0.179 0.000 0.620 111 A CB -0.507 18.559 19.000 0.110 0.000 0.822 111 A HN 0.550 nan 8.150 nan 0.000 0.443 112 R N -0.186 120.325 120.500 0.019 0.000 2.120 112 R HA -0.139 4.233 4.340 0.054 0.000 0.234 112 R C 2.163 178.453 176.300 -0.016 0.000 1.123 112 R CA 1.848 57.952 56.100 0.007 0.000 0.975 112 R CB -0.201 30.086 30.300 -0.022 0.000 0.866 112 R HN 0.567 nan 8.270 nan 0.000 0.446 113 K N -0.476 119.865 120.400 -0.098 0.000 2.044 113 K HA -0.091 4.262 4.320 0.054 0.000 0.204 113 K C 1.706 178.259 176.600 -0.078 0.000 1.049 113 K CA 1.216 57.416 56.287 -0.146 0.000 0.945 113 K CB -0.135 32.195 32.500 -0.283 0.000 0.724 113 K HN 0.033 nan 8.250 nan 0.000 0.440 114 F N 1.074 121.023 119.950 -0.002 0.000 2.120 114 F HA -0.226 4.333 4.527 0.054 0.000 0.300 114 F C 2.273 178.078 175.800 0.007 0.000 1.095 114 F CA 0.982 58.983 58.000 0.002 0.000 1.249 114 F CB -0.870 38.133 39.000 0.004 0.000 0.995 114 F HN -0.145 nan 8.300 nan 0.000 0.480 115 V N 0.033 120.071 119.914 0.206 0.000 2.407 115 V HA -0.272 3.880 4.120 0.054 0.000 0.248 115 V C 1.887 178.028 176.094 0.079 0.000 1.055 115 V CA 2.045 64.420 62.300 0.124 0.000 1.049 115 V CB -0.572 31.314 31.823 0.104 0.000 0.662 115 V HN 0.249 nan 8.190 nan 0.000 0.455 116 D N -0.111 120.323 120.400 0.056 0.000 2.309 116 D HA -0.136 4.537 4.640 0.054 0.000 0.212 116 D C 1.767 178.089 176.300 0.037 0.000 0.968 116 D CA 0.934 54.954 54.000 0.033 0.000 0.882 116 D CB -0.054 40.752 40.800 0.011 0.000 0.918 116 D HN 0.547 nan 8.370 nan 0.000 0.503 117 E N -0.932 119.303 120.200 0.059 0.000 2.465 117 E HA 0.296 4.678 4.350 0.054 0.000 0.195 117 E C 1.077 177.714 176.600 0.061 0.000 1.028 117 E CA 0.091 56.527 56.400 0.060 0.000 0.899 117 E CB 0.667 30.415 29.700 0.080 0.000 1.032 117 E HN 0.175 nan 8.360 nan 0.000 0.468 118 G N 1.294 110.129 108.800 0.058 0.000 2.148 118 G HA2 -0.291 3.701 3.960 0.054 0.000 0.254 118 G HA3 -0.291 3.701 3.960 0.054 0.000 0.254 118 G C 0.169 175.093 174.900 0.040 0.000 0.981 118 G CA -0.076 45.049 45.100 0.041 0.000 0.670 118 G HN 0.288 nan 8.290 nan 0.000 0.528 119 I N 0.709 121.323 120.570 0.074 0.000 2.297 119 I HA 0.379 4.582 4.170 0.054 0.000 0.291 119 I C 1.019 177.166 176.117 0.050 0.000 1.033 119 I CA 0.021 61.345 61.300 0.040 0.000 1.253 119 I CB 1.090 39.126 38.000 0.060 0.000 1.396 119 I HN 0.337 nan 8.210 nan 0.000 0.476 120 K N 2.973 123.380 120.400 0.010 0.000 2.603 120 K HA 0.212 4.565 4.320 0.054 0.000 0.202 120 K C -0.129 176.478 176.600 0.012 0.000 1.279 120 K CA -0.322 55.991 56.287 0.043 0.000 1.056 120 K CB 0.703 33.227 32.500 0.040 0.000 1.062 120 K HN 0.542 nan 8.250 nan 0.000 0.606 121 T N -2.521 112.004 114.554 -0.047 0.000 2.896 121 T HA 0.327 4.709 4.350 0.054 0.000 0.297 121 T C 0.640 175.293 174.700 -0.077 0.000 1.108 121 T CA -0.917 61.103 62.100 -0.133 0.000 1.004 121 T CB 1.654 70.397 68.868 -0.209 0.000 1.159 121 T HN -0.048 nan 8.240 nan 0.000 0.499 122 L N 1.129 122.304 121.223 -0.079 0.000 2.051 122 L HA -0.081 4.292 4.340 0.054 0.000 0.214 122 L C 2.469 179.254 176.870 -0.143 0.000 1.076 122 L CA 2.077 56.843 54.840 -0.124 0.000 0.758 122 L CB -0.955 40.989 42.059 -0.192 0.000 0.890 122 L HN 0.846 nan 8.230 nan 0.000 0.433 123 E N -0.515 119.605 120.200 -0.134 0.000 2.077 123 E HA -0.200 4.183 4.350 0.054 0.000 0.193 123 E C 1.879 178.415 176.600 -0.107 0.000 0.989 123 E CA 1.402 57.734 56.400 -0.112 0.000 0.800 123 E CB -0.409 29.230 29.700 -0.101 0.000 0.746 123 E HN 0.500 nan 8.360 nan 0.000 0.452 124 D N 0.048 120.382 120.400 -0.110 0.000 2.218 124 D HA -0.126 4.547 4.640 0.054 0.000 0.204 124 D C 1.899 178.112 176.300 -0.145 0.000 0.976 124 D CA 0.694 54.631 54.000 -0.106 0.000 0.853 124 D CB -0.142 40.602 40.800 -0.093 0.000 0.939 124 D HN 0.207 nan 8.370 nan 0.000 0.481 125 L N 0.323 121.436 121.223 -0.184 0.000 2.072 125 L HA -0.062 4.310 4.340 0.054 0.000 0.205 125 L C 2.599 179.371 176.870 -0.163 0.000 1.079 125 L CA 0.741 55.440 54.840 -0.235 0.000 0.752 125 L CB -0.227 41.675 42.059 -0.262 0.000 0.906 125 L HN -0.083 nan 8.230 nan 0.000 0.436 126 R N 0.549 120.968 120.500 -0.134 0.000 2.083 126 R HA -0.199 4.174 4.340 0.054 0.000 0.237 126 R C 2.221 178.470 176.300 -0.085 0.000 1.137 126 R CA 1.373 57.409 56.100 -0.106 0.000 0.951 126 R CB -0.497 29.746 30.300 -0.096 0.000 0.851 126 R HN 0.357 nan 8.270 nan 0.000 0.434 127 K N 0.722 121.074 120.400 -0.081 0.000 2.026 127 K HA -0.080 4.273 4.320 0.054 0.000 0.208 127 K C 0.746 177.315 176.600 -0.052 0.000 1.048 127 K CA 1.269 57.520 56.287 -0.060 0.000 0.929 127 K CB 0.054 32.520 32.500 -0.055 0.000 0.713 127 K HN 0.116 nan 8.250 nan 0.000 0.439 128 N N 1.538 120.198 118.700 -0.067 0.000 2.451 128 N HA -0.028 4.744 4.740 0.054 0.000 0.264 128 N C 0.268 175.746 175.510 -0.053 0.000 1.167 128 N CA 0.072 53.095 53.050 -0.045 0.000 0.898 128 N CB 0.991 39.454 38.487 -0.039 0.000 1.176 128 N HN 0.361 nan 8.380 nan 0.000 0.507 129 E N 1.502 121.667 120.200 -0.058 0.000 2.153 129 E HA -0.182 4.201 4.350 0.054 0.000 0.194 129 E C 1.029 177.620 176.600 -0.015 0.000 0.988 129 E CA 1.060 57.427 56.400 -0.054 0.000 0.811 129 E CB 0.246 29.910 29.700 -0.060 0.000 0.746 129 E HN 0.386 nan 8.360 nan 0.000 0.466 130 D N 0.549 120.948 120.400 -0.001 0.000 2.309 130 D HA -0.204 4.469 4.640 0.054 0.000 0.212 130 D C 1.230 177.555 176.300 0.041 0.000 0.968 130 D CA 0.875 54.885 54.000 0.017 0.000 0.882 130 D CB -0.188 40.621 40.800 0.015 0.000 0.918 130 D HN 0.206 nan 8.370 nan 0.000 0.503 131 K N -0.135 120.300 120.400 0.059 0.000 2.400 131 K HA 0.179 4.532 4.320 0.054 0.000 0.194 131 K C 0.866 177.559 176.600 0.155 0.000 1.033 131 K CA -0.001 56.354 56.287 0.114 0.000 1.021 131 K CB 0.511 33.117 32.500 0.178 0.000 0.808 131 K HN 0.193 nan 8.250 nan 0.000 0.505 132 L N 2.642 123.929 121.223 0.108 0.000 2.375 132 L HA 0.125 4.498 4.340 0.054 0.000 0.271 132 L C 0.315 177.240 176.870 0.093 0.000 1.107 132 L CA -0.924 53.987 54.840 0.118 0.000 0.806 132 L CB 0.408 42.485 42.059 0.031 0.000 1.146 132 L HN 0.165 nan 8.230 nan 0.000 0.447 133 N N -0.628 118.135 118.700 0.106 0.000 2.364 133 N HA -0.009 4.764 4.740 0.054 0.000 0.264 133 N C 0.891 176.480 175.510 0.131 0.000 1.263 133 N CA -0.350 52.770 53.050 0.116 0.000 0.959 133 N CB 0.151 38.709 38.487 0.119 0.000 1.204 133 N HN 0.572 nan 8.380 nan 0.000 0.550 134 H N -0.823 118.301 119.070 0.090 0.000 2.352 134 H HA -0.222 4.367 4.556 0.054 0.000 0.299 134 H C 1.555 176.974 175.328 0.152 0.000 1.097 134 H CA 2.290 58.396 56.048 0.096 0.000 1.311 134 H CB -0.250 29.560 29.762 0.080 0.000 1.377 134 H HN 0.860 nan 8.280 nan 0.000 0.504 135 H N 0.118 119.257 119.070 0.115 0.000 2.321 135 H HA -0.099 4.490 4.556 0.054 0.000 0.300 135 H C 2.404 177.749 175.328 0.028 0.000 1.087 135 H CA 1.345 57.442 56.048 0.083 0.000 1.319 135 H CB 0.293 30.121 29.762 0.111 0.000 1.379 135 H HN 0.440 nan 8.280 nan 0.000 0.501 136 Q N 0.123 120.000 119.800 0.128 0.000 2.124 136 Q HA -0.132 4.241 4.340 0.054 0.000 0.202 136 Q C 2.463 178.472 176.000 0.015 0.000 0.977 136 Q CA 1.220 57.045 55.803 0.038 0.000 0.850 136 Q CB 0.048 28.803 28.738 0.029 0.000 0.901 136 Q HN 0.507 nan 8.270 nan 0.000 0.429 137 R N 0.110 120.591 120.500 -0.032 0.000 2.096 137 R HA -0.090 4.283 4.340 0.054 0.000 0.235 137 R C 2.127 178.338 176.300 -0.149 0.000 1.127 137 R CA 0.912 56.949 56.100 -0.104 0.000 0.968 137 R CB -0.167 30.054 30.300 -0.131 0.000 0.861 137 R HN 0.238 nan 8.270 nan 0.000 0.440 138 I N 0.231 120.726 120.570 -0.124 0.000 2.315 138 I HA -0.103 4.099 4.170 0.054 0.000 0.248 138 I C 2.434 178.569 176.117 0.030 0.000 1.117 138 I CA 1.341 62.597 61.300 -0.074 0.000 1.404 138 I CB -1.532 36.513 38.000 0.074 0.000 1.071 138 I HN 0.253 nan 8.210 nan 0.000 0.419 139 G N 1.102 110.000 108.800 0.163 0.000 2.421 139 G HA2 -0.251 3.742 3.960 0.054 0.000 0.216 139 G HA3 -0.251 3.742 3.960 0.054 0.000 0.216 139 G C 1.714 176.650 174.900 0.060 0.000 1.171 139 G CA 0.527 45.764 45.100 0.229 0.000 0.775 139 G HN 0.320 nan 8.290 nan 0.000 0.543 140 L N 0.879 122.088 121.223 -0.025 0.000 2.093 140 L HA 0.144 4.516 4.340 0.054 0.000 0.208 140 L C 2.577 179.347 176.870 -0.167 0.000 1.085 140 L CA 2.242 57.041 54.840 -0.069 0.000 0.755 140 L CB -0.491 41.494 42.059 -0.123 0.000 0.904 140 L HN 0.295 nan 8.230 nan 0.000 0.435 141 K N -1.582 118.613 120.400 -0.342 0.000 2.211 141 K HA -0.184 4.169 4.320 0.054 0.000 0.203 141 K C 0.367 176.503 176.600 -0.775 0.000 1.050 141 K CA 1.461 57.386 56.287 -0.603 0.000 0.945 141 K CB -0.088 31.889 32.500 -0.872 0.000 0.732 141 K HN 0.427 nan 8.250 nan 0.000 0.451 142 Y N -0.885 119.178 120.300 -0.395 0.000 2.716 142 Y HA 0.158 4.741 4.550 0.055 0.000 0.260 142 Y C 0.750 176.328 175.900 -0.536 0.000 1.141 142 Y CA -1.219 56.484 58.100 -0.661 0.000 1.168 142 Y CB -0.367 37.253 38.460 -1.400 0.000 1.189 142 Y HN 0.001 nan 8.280 nan 0.000 0.549 143 F N 1.067 120.870 119.950 -0.245 0.000 2.115 143 F HA -0.198 4.362 4.527 0.055 0.000 0.300 143 F C 2.122 177.898 175.800 -0.040 0.000 1.092 143 F CA 2.295 60.230 58.000 -0.109 0.000 1.245 143 F CB -0.340 38.615 39.000 -0.075 0.000 0.995 143 F HN 0.173 nan 8.300 nan 0.000 0.481 144 G N -0.987 107.839 108.800 0.044 0.000 2.408 144 G HA2 -0.198 3.795 3.960 0.054 0.000 0.215 144 G HA3 -0.198 3.795 3.960 0.054 0.000 0.215 144 G C 1.233 176.116 174.900 -0.028 0.000 1.156 144 G CA 0.857 45.957 45.100 0.001 0.000 0.793 144 G HN 0.320 nan 8.290 nan 0.000 0.535 145 D N 0.252 120.641 120.400 -0.019 0.000 2.117 145 D HA -0.040 4.633 4.640 0.054 0.000 0.198 145 D C 2.075 178.466 176.300 0.153 0.000 0.982 145 D CA 0.447 54.475 54.000 0.046 0.000 0.828 145 D CB -0.242 40.584 40.800 0.044 0.000 0.967 145 D HN 0.210 nan 8.370 nan 0.000 0.464 146 F N 1.325 121.268 119.950 -0.011 0.000 2.293 146 F HA 0.005 4.565 4.527 0.055 0.000 0.300 146 F C 2.047 177.788 175.800 -0.099 0.000 1.086 146 F CA 0.606 58.576 58.000 -0.051 0.000 1.375 146 F CB -0.672 38.306 39.000 -0.037 0.000 1.045 146 F HN 0.084 nan 8.300 nan 0.000 0.516 147 E N -0.028 120.182 120.200 0.016 0.000 2.481 147 E HA -0.046 4.336 4.350 0.054 0.000 0.195 147 E C 0.467 177.064 176.600 -0.006 0.000 1.047 147 E CA 0.159 56.522 56.400 -0.062 0.000 0.867 147 E CB 0.076 29.654 29.700 -0.203 0.000 0.858 147 E HN 0.291 nan 8.360 nan 0.000 0.513 148 K N 1.714 122.135 120.400 0.035 0.000 2.249 148 K HA 0.193 4.546 4.320 0.054 0.000 0.280 148 K C 0.169 176.799 176.600 0.049 0.000 1.033 148 K CA -0.485 55.829 56.287 0.045 0.000 0.946 148 K CB 0.930 33.468 32.500 0.063 0.000 1.005 148 K HN -0.166 nan 8.250 nan 0.000 0.469 149 R N 2.241 122.765 120.500 0.041 0.000 2.539 149 R HA 0.265 4.637 4.340 0.054 0.000 0.275 149 R C 0.272 176.601 176.300 0.048 0.000 1.077 149 R CA -0.250 55.874 56.100 0.039 0.000 1.097 149 R CB 0.279 30.601 30.300 0.036 0.000 1.018 149 R HN 0.555 nan 8.270 nan 0.000 0.483 150 I N 4.202 124.799 120.570 0.044 0.000 2.312 150 I HA 0.220 4.423 4.170 0.054 0.000 0.290 150 I C -2.026 174.125 176.117 0.056 0.000 1.008 150 I CA -2.329 58.998 61.300 0.046 0.000 1.226 150 I CB 1.517 39.531 38.000 0.023 0.000 1.371 150 I HN 0.117 nan 8.210 nan 0.000 0.468 151 P HA 0.105 nan 4.420 nan 0.000 0.271 151 P C 0.586 177.933 177.300 0.078 0.000 1.216 151 P CA -0.281 62.861 63.100 0.069 0.000 0.771 151 P CB 0.701 32.446 31.700 0.075 0.000 0.864 152 R N 3.642 124.203 120.500 0.101 0.000 2.119 152 R HA -0.266 4.107 4.340 0.054 0.000 0.246 152 R C 1.865 178.241 176.300 0.127 0.000 1.146 152 R CA 2.040 58.235 56.100 0.158 0.000 0.962 152 R CB -0.381 30.010 30.300 0.153 0.000 0.863 152 R HN 0.569 nan 8.270 nan 0.000 0.442 153 E N 0.192 120.446 120.200 0.089 0.000 2.187 153 E HA -0.257 4.126 4.350 0.054 0.000 0.199 153 E C 1.338 177.962 176.600 0.040 0.000 1.004 153 E CA 1.843 58.284 56.400 0.069 0.000 0.813 153 E CB 0.045 29.785 29.700 0.067 0.000 0.736 153 E HN 0.550 nan 8.360 nan 0.000 0.468 154 E N -0.749 119.468 120.200 0.027 0.000 2.140 154 E HA -0.056 4.327 4.350 0.054 0.000 0.191 154 E C 2.119 178.672 176.600 -0.078 0.000 0.973 154 E CA 0.394 56.771 56.400 -0.039 0.000 0.829 154 E CB 0.059 29.740 29.700 -0.031 0.000 0.781 154 E HN 0.292 nan 8.360 nan 0.000 0.466 155 M N 0.548 120.112 119.600 -0.059 0.000 2.202 155 M HA -0.149 4.363 4.480 0.054 0.000 0.262 155 M C 2.199 178.318 176.300 -0.302 0.000 1.063 155 M CA 1.316 56.497 55.300 -0.198 0.000 1.097 155 M CB -0.631 31.884 32.600 -0.142 0.000 1.382 155 M HN 0.191 nan 8.290 nan 0.000 0.413 156 L N -0.498 120.668 121.223 -0.095 0.000 2.072 156 L HA -0.228 4.144 4.340 0.054 0.000 0.205 156 L C 2.551 179.362 176.870 -0.098 0.000 1.079 156 L CA 1.158 55.971 54.840 -0.046 0.000 0.752 156 L CB -0.552 41.550 42.059 0.072 0.000 0.906 156 L HN 0.367 nan 8.230 nan 0.000 0.436 157 Q N -0.563 119.179 119.800 -0.097 0.000 2.119 157 Q HA -0.193 4.179 4.340 0.054 0.000 0.201 157 Q C 2.231 178.120 176.000 -0.185 0.000 0.972 157 Q CA 1.407 57.136 55.803 -0.123 0.000 0.847 157 Q CB -0.174 28.488 28.738 -0.126 0.000 0.903 157 Q HN 0.527 nan 8.270 nan 0.000 0.433 158 M N 0.322 119.814 119.600 -0.181 0.000 2.175 158 M HA -0.197 4.316 4.480 0.054 0.000 0.264 158 M C 2.322 178.448 176.300 -0.289 0.000 1.063 158 M CA 1.375 56.562 55.300 -0.188 0.000 1.119 158 M CB -0.170 32.425 32.600 -0.008 0.000 1.377 158 M HN 0.209 nan 8.290 nan 0.000 0.415 159 Q N 0.757 120.394 119.800 -0.271 0.000 2.050 159 Q HA -0.219 4.154 4.340 0.054 0.000 0.202 159 Q C 1.405 177.282 176.000 -0.205 0.000 0.980 159 Q CA 1.756 57.408 55.803 -0.252 0.000 0.840 159 Q CB 0.031 28.616 28.738 -0.256 0.000 0.898 159 Q HN 0.472 nan 8.270 nan 0.000 0.424 160 D N 0.342 120.634 120.400 -0.180 0.000 2.117 160 D HA -0.164 4.508 4.640 0.054 0.000 0.197 160 D C 1.966 178.135 176.300 -0.219 0.000 0.987 160 D CA 1.172 55.079 54.000 -0.155 0.000 0.829 160 D CB -0.224 40.507 40.800 -0.115 0.000 0.961 160 D HN 0.385 nan 8.370 nan 0.000 0.460 161 I N 0.752 121.124 120.570 -0.330 0.000 2.226 161 I HA -0.219 3.984 4.170 0.054 0.000 0.245 161 I C 2.450 178.282 176.117 -0.475 0.000 1.100 161 I CA 0.660 61.689 61.300 -0.452 0.000 1.374 161 I CB -0.155 37.398 38.000 -0.744 0.000 1.057 161 I HN -0.112 nan 8.210 nan 0.000 0.413 162 V N 0.387 120.009 119.914 -0.486 0.000 2.379 162 V HA -0.219 3.934 4.120 0.054 0.000 0.245 162 V C 2.347 178.314 176.094 -0.212 0.000 1.044 162 V CA 1.314 63.411 62.300 -0.338 0.000 1.036 162 V CB -0.449 31.232 31.823 -0.235 0.000 0.664 162 V HN 0.249 nan 8.190 nan 0.000 0.453 163 L N 0.572 121.692 121.223 -0.170 0.000 2.046 163 L HA -0.158 4.214 4.340 0.054 0.000 0.208 163 L C 2.271 179.081 176.870 -0.101 0.000 1.077 163 L CA 2.148 56.925 54.840 -0.105 0.000 0.747 163 L CB -1.198 40.819 42.059 -0.069 0.000 0.896 163 L HN 0.469 nan 8.230 nan 0.000 0.432 164 N N -0.604 118.023 118.700 -0.121 0.000 2.058 164 N HA -0.217 4.555 4.740 0.054 0.000 0.191 164 N C 1.658 177.107 175.510 -0.102 0.000 1.037 164 N CA 1.107 54.097 53.050 -0.100 0.000 0.848 164 N CB 0.152 38.573 38.487 -0.110 0.000 1.021 164 N HN 0.252 nan 8.380 nan 0.000 0.422 165 E N 0.473 120.588 120.200 -0.143 0.000 2.160 165 E HA -0.117 4.266 4.350 0.054 0.000 0.195 165 E C 2.173 178.693 176.600 -0.134 0.000 0.991 165 E CA 0.556 56.873 56.400 -0.138 0.000 0.810 165 E CB -0.345 29.251 29.700 -0.173 0.000 0.742 165 E HN 0.311 nan 8.360 nan 0.000 0.466 166 V N 1.136 120.958 119.914 -0.153 0.000 2.358 166 V HA -0.206 3.947 4.120 0.054 0.000 0.246 166 V C 2.464 178.533 176.094 -0.040 0.000 1.047 166 V CA 1.719 63.905 62.300 -0.190 0.000 1.035 166 V CB -0.360 31.343 31.823 -0.201 0.000 0.658 166 V HN 0.187 nan 8.190 nan 0.000 0.452 167 K N 0.152 120.548 120.400 -0.007 0.000 2.148 167 K HA -0.161 4.192 4.320 0.054 0.000 0.204 167 K C 2.129 178.755 176.600 0.044 0.000 1.050 167 K CA 1.205 57.519 56.287 0.045 0.000 0.942 167 K CB -0.049 32.459 32.500 0.014 0.000 0.724 167 K HN 0.397 nan 8.250 nan 0.000 0.446 168 K N -0.069 120.334 120.400 0.004 0.000 2.209 168 K HA -0.087 4.266 4.320 0.054 0.000 0.204 168 K C 1.819 178.436 176.600 0.027 0.000 1.048 168 K CA 1.068 57.356 56.287 0.002 0.000 0.940 168 K CB 0.164 32.647 32.500 -0.028 0.000 0.729 168 K HN -0.006 nan 8.250 nan 0.000 0.451 169 V N 0.639 120.583 119.914 0.050 0.000 2.302 169 V HA -0.106 4.046 4.120 0.054 0.000 0.243 169 V C 0.316 176.527 176.094 0.196 0.000 1.036 169 V CA 1.118 63.480 62.300 0.103 0.000 1.020 169 V CB -0.164 31.706 31.823 0.079 0.000 0.657 169 V HN 0.304 nan 8.190 nan 0.000 0.453 170 D N -1.978 118.610 120.400 0.313 0.000 2.861 170 D HA 0.231 4.904 4.640 0.054 0.000 0.216 170 D C 0.835 177.254 176.300 0.197 0.000 1.323 170 D CA 0.458 54.594 54.000 0.226 0.000 0.917 170 D CB 1.770 42.657 40.800 0.145 0.000 1.582 170 D HN 0.079 nan 8.370 nan 0.000 0.576 171 S N 2.618 118.370 115.700 0.086 0.000 2.465 171 S HA -0.149 4.354 4.470 0.054 0.000 0.241 171 S C 1.152 175.759 174.600 0.010 0.000 1.000 171 S CA 0.716 58.944 58.200 0.048 0.000 0.964 171 S CB -0.011 63.198 63.200 0.015 0.000 0.763 171 S HN 0.499 nan 8.310 nan 0.000 0.512 172 E N 0.142 120.309 120.200 -0.055 0.000 2.442 172 E HA 0.181 4.563 4.350 0.054 0.000 0.195 172 E C -0.325 176.162 176.600 -0.188 0.000 1.030 172 E CA -0.055 56.230 56.400 -0.193 0.000 0.869 172 E CB -0.201 29.267 29.700 -0.387 0.000 0.857 172 E HN 0.627 nan 8.360 nan 0.000 0.505 173 Y N 0.482 120.772 120.300 -0.017 0.000 2.511 173 Y HA 0.028 4.611 4.550 0.054 0.000 0.347 173 Y C 0.994 176.882 175.900 -0.020 0.000 1.257 173 Y CA 0.592 58.720 58.100 0.047 0.000 1.469 173 Y CB 0.484 38.997 38.460 0.090 0.000 1.353 173 Y HN -0.139 nan 8.280 nan 0.000 0.617 174 I N 2.467 123.158 120.570 0.201 0.000 2.603 174 I HA 0.316 4.518 4.170 0.054 0.000 0.276 174 I C -0.795 175.376 176.117 0.090 0.000 1.133 174 I CA -0.592 60.746 61.300 0.063 0.000 1.070 174 I CB 0.795 38.745 38.000 -0.082 0.000 1.215 174 I HN 0.591 nan 8.210 nan 0.000 0.487 175 A N 3.673 126.538 122.820 0.077 0.000 2.328 175 A HA 0.782 5.135 4.320 0.054 0.000 0.284 175 A C -0.002 177.643 177.584 0.102 0.000 1.160 175 A CA -0.046 52.035 52.037 0.072 0.000 0.818 175 A CB 0.492 19.493 19.000 0.002 0.000 1.087 175 A HN 0.523 nan 8.150 nan 0.000 0.504 176 T N 2.559 117.207 114.554 0.156 0.000 2.892 176 T HA 0.350 4.732 4.350 0.054 0.000 0.311 176 T C -0.350 174.453 174.700 0.172 0.000 1.033 176 T CA -0.322 61.894 62.100 0.192 0.000 0.991 176 T CB 0.916 69.966 68.868 0.302 0.000 0.981 176 T HN 0.427 nan 8.240 nan 0.000 0.457 177 V N 3.945 123.947 119.914 0.147 0.000 2.450 177 V HA 0.095 4.248 4.120 0.054 0.000 0.281 177 V C 0.817 177.067 176.094 0.259 0.000 1.019 177 V CA -0.034 62.345 62.300 0.132 0.000 1.062 177 V CB -0.680 31.143 31.823 0.000 0.000 0.979 177 V HN 1.044 nan 8.190 nan 0.000 0.477 178 C N 3.552 122.985 119.300 0.221 0.000 2.522 178 C HA 0.946 5.439 4.460 0.054 0.000 0.301 178 C C 1.371 176.482 174.990 0.202 0.000 2.987 178 C CA 0.244 59.409 59.018 0.246 0.000 1.903 178 C CB 0.224 28.176 27.740 0.353 0.000 2.744 178 C HN 1.269 nan 8.230 nan 0.000 0.376 179 G N 0.814 109.715 108.800 0.170 0.000 2.692 179 G HA2 -0.244 3.749 3.960 0.054 0.000 0.248 179 G HA3 -0.244 3.749 3.960 0.054 0.000 0.248 179 G C 0.924 175.881 174.900 0.096 0.000 1.340 179 G CA 0.907 46.074 45.100 0.112 0.000 0.896 179 G HN 1.699 nan 8.290 nan 0.000 0.570 180 S N -1.123 114.620 115.700 0.072 0.000 2.413 180 S HA -0.267 4.236 4.470 0.054 0.000 0.237 180 S C 2.084 176.730 174.600 0.076 0.000 1.044 180 S CA 2.557 60.789 58.200 0.052 0.000 1.024 180 S CB -0.396 62.833 63.200 0.049 0.000 0.829 180 S HN 1.578 nan 8.310 nan 0.000 0.475 181 F N 2.874 122.821 119.950 -0.005 0.000 2.102 181 F HA 0.049 4.608 4.527 0.055 0.000 0.298 181 F C 2.654 178.454 175.800 0.001 0.000 1.105 181 F CA 1.585 59.584 58.000 -0.002 0.000 1.239 181 F CB -0.517 38.485 39.000 0.003 0.000 0.991 181 F HN 0.129 nan 8.300 nan 0.000 0.474 182 R N 0.442 120.950 120.500 0.013 0.000 2.159 182 R HA -0.087 4.286 4.340 0.054 0.000 0.237 182 R C 2.057 178.265 176.300 -0.154 0.000 1.131 182 R CA 1.231 57.281 56.100 -0.084 0.000 0.982 182 R CB -0.229 30.111 30.300 0.067 0.000 0.868 182 R HN 0.236 nan 8.270 nan 0.000 0.453 183 R N -0.577 119.851 120.500 -0.119 0.000 2.323 183 R HA 0.060 4.432 4.340 0.054 0.000 0.198 183 R C 0.663 176.868 176.300 -0.157 0.000 0.988 183 R CA 0.660 56.682 56.100 -0.131 0.000 1.041 183 R CB 0.250 30.491 30.300 -0.098 0.000 0.926 183 R HN 0.491 nan 8.270 nan 0.000 0.476 184 G N 0.959 109.618 108.800 -0.235 0.000 2.176 184 G HA2 -0.331 3.661 3.960 0.054 0.000 0.252 184 G HA3 -0.331 3.661 3.960 0.054 0.000 0.252 184 G C 0.231 175.045 174.900 -0.142 0.000 1.024 184 G CA 0.233 45.191 45.100 -0.237 0.000 0.755 184 G HN 0.523 nan 8.290 nan 0.000 0.507 185 A N -0.450 122.312 122.820 -0.096 0.000 2.445 185 A HA 0.617 4.969 4.320 0.054 0.000 0.242 185 A C 1.394 178.977 177.584 -0.001 0.000 1.075 185 A CA 0.637 52.655 52.037 -0.031 0.000 0.777 185 A CB 0.390 19.392 19.000 0.002 0.000 1.013 185 A HN 0.275 nan 8.150 nan 0.000 0.493 186 E N 0.330 120.535 120.200 0.009 0.000 2.152 186 E HA -0.036 4.347 4.350 0.054 0.000 0.192 186 E C 0.699 177.333 176.600 0.055 0.000 0.983 186 E CA 1.394 57.811 56.400 0.027 0.000 0.818 186 E CB -0.094 29.616 29.700 0.018 0.000 0.758 186 E HN 0.738 nan 8.360 nan 0.000 0.467 187 S N -1.056 114.676 115.700 0.054 0.000 2.564 187 S HA 0.638 5.140 4.470 0.054 0.000 0.274 187 S C -0.442 174.197 174.600 0.065 0.000 1.124 187 S CA -0.821 57.417 58.200 0.063 0.000 0.869 187 S CB 2.559 65.788 63.200 0.048 0.000 1.105 187 S HN -0.129 nan 8.310 nan 0.000 0.472 188 S N 0.276 116.016 115.700 0.067 0.000 2.568 188 S HA 0.699 5.202 4.470 0.054 0.000 0.293 188 S C 1.206 175.825 174.600 0.030 0.000 1.089 188 S CA -0.416 57.818 58.200 0.057 0.000 0.945 188 S CB 1.504 64.753 63.200 0.083 0.000 1.077 188 S HN 1.058 nan 8.310 nan 0.000 0.485 189 G N 0.976 109.787 108.800 0.018 0.000 2.404 189 G HA2 0.062 4.055 3.960 0.054 0.000 0.215 189 G HA3 0.062 4.055 3.960 0.054 0.000 0.215 189 G C 0.111 174.994 174.900 -0.028 0.000 1.174 189 G CA 1.242 46.341 45.100 -0.001 0.000 0.780 189 G HN 0.770 nan 8.290 nan 0.000 0.537 190 D N -2.178 118.201 120.400 -0.034 0.000 3.009 190 D HA 0.482 5.154 4.640 0.054 0.000 0.318 190 D C -0.512 175.756 176.300 -0.053 0.000 1.273 190 D CA -0.963 52.995 54.000 -0.069 0.000 1.001 190 D CB 0.685 41.421 40.800 -0.106 0.000 1.411 190 D HN 0.091 nan 8.370 nan 0.000 0.577 191 M N 0.417 119.972 119.600 -0.075 0.000 2.197 191 M HA 0.410 4.923 4.480 0.054 0.000 0.301 191 M C -2.045 174.198 176.300 -0.094 0.000 0.987 191 M CA -0.502 54.751 55.300 -0.078 0.000 0.921 191 M CB 1.588 34.143 32.600 -0.074 0.000 1.569 191 M HN 0.208 nan 8.290 nan 0.000 0.431 192 D N 5.044 125.371 120.400 -0.122 0.000 2.344 192 D HA 0.449 5.121 4.640 0.054 0.000 0.239 192 D C -0.994 175.180 176.300 -0.209 0.000 1.064 192 D CA -0.200 53.632 54.000 -0.281 0.000 0.829 192 D CB 2.504 43.042 40.800 -0.437 0.000 1.129 192 D HN 0.381 nan 8.370 nan 0.000 0.506 193 V N 2.851 122.636 119.914 -0.215 0.000 2.487 193 V HA 0.259 4.411 4.120 0.054 0.000 0.298 193 V C -0.284 175.785 176.094 -0.043 0.000 1.028 193 V CA -0.874 61.386 62.300 -0.068 0.000 0.860 193 V CB 2.037 33.838 31.823 -0.037 0.000 0.991 193 V HN 0.336 nan 8.190 nan 0.000 0.427 194 L N 5.632 126.918 121.223 0.105 0.000 2.295 194 L HA 0.725 5.098 4.340 0.054 0.000 0.285 194 L C -0.778 176.195 176.870 0.172 0.000 1.035 194 L CA -0.226 54.705 54.840 0.152 0.000 0.806 194 L CB 1.348 43.550 42.059 0.238 0.000 1.214 194 L HN 0.640 nan 8.230 nan 0.000 0.426 195 L N 4.300 125.629 121.223 0.176 0.000 2.381 195 L HA 0.893 5.265 4.340 0.054 0.000 0.268 195 L C -0.539 176.497 176.870 0.277 0.000 0.997 195 L CA 0.182 55.143 54.840 0.202 0.000 0.818 195 L CB 2.266 44.413 42.059 0.146 0.000 1.310 195 L HN 0.859 nan 8.230 nan 0.000 0.416 196 T N -0.070 114.652 114.554 0.280 0.000 2.868 196 T HA 0.565 4.947 4.350 0.054 0.000 0.306 196 T C -1.326 173.542 174.700 0.279 0.000 1.224 196 T CA -0.667 61.591 62.100 0.263 0.000 1.012 196 T CB 1.479 70.406 68.868 0.099 0.000 1.221 196 T HN 0.805 nan 8.240 nan 0.000 0.499 197 H N 0.829 119.977 119.070 0.130 0.000 2.996 197 H HA 0.359 4.948 4.556 0.054 0.000 0.368 197 H C -2.620 172.710 175.328 0.003 0.000 1.185 197 H CA -1.721 54.318 56.048 -0.015 0.000 1.160 197 H CB 2.660 32.342 29.762 -0.133 0.000 1.820 197 H HN 0.366 nan 8.280 nan 0.000 0.547 198 P HA -0.153 nan 4.420 nan 0.000 0.216 198 P C 1.184 178.532 177.300 0.080 0.000 1.150 198 P CA 1.945 64.965 63.100 -0.133 0.000 0.837 198 P CB 0.144 31.697 31.700 -0.244 0.000 0.786 199 S N -2.215 113.668 115.700 0.305 0.000 2.660 199 S HA -0.012 4.491 4.470 0.054 0.000 0.228 199 S C 0.235 175.007 174.600 0.287 0.000 0.966 199 S CA -0.071 58.282 58.200 0.256 0.000 0.940 199 S CB -1.091 62.241 63.200 0.219 0.000 0.773 199 S HN 0.010 nan 8.310 nan 0.000 0.535 200 F N 2.823 122.832 119.950 0.098 0.000 2.577 200 F HA 0.572 5.132 4.527 0.056 0.000 0.344 200 F C -0.186 175.646 175.800 0.055 0.000 1.145 200 F CA -0.864 57.176 58.000 0.066 0.000 0.996 200 F CB 1.206 40.253 39.000 0.079 0.000 1.248 200 F HN 0.201 nan 8.300 nan 0.000 0.447 201 T N 0.160 114.608 114.554 -0.178 0.000 2.742 201 T HA 0.334 4.717 4.350 0.054 0.000 0.282 201 T C 0.981 175.497 174.700 -0.307 0.000 1.025 201 T CA 0.008 61.930 62.100 -0.297 0.000 1.020 201 T CB 1.061 69.868 68.868 -0.101 0.000 1.317 201 T HN 0.438 nan 8.240 nan 0.000 0.538 202 S N -1.144 114.426 115.700 -0.218 0.000 2.488 202 S HA 0.051 4.553 4.470 0.054 0.000 0.246 202 S C 1.264 175.824 174.600 -0.067 0.000 0.992 202 S CA 1.529 59.637 58.200 -0.155 0.000 0.963 202 S CB -1.156 61.980 63.200 -0.106 0.000 0.754 202 S HN 1.158 nan 8.310 nan 0.000 0.519 203 E N 1.309 121.490 120.200 -0.032 0.000 3.376 203 E HA 0.493 4.876 4.350 0.054 0.000 0.294 203 E C 1.276 177.914 176.600 0.064 0.000 0.882 203 E CA 0.749 57.157 56.400 0.014 0.000 1.130 203 E CB -1.038 28.667 29.700 0.007 0.000 2.830 203 E HN 1.174 nan 8.360 nan 0.000 0.562 204 S N -1.750 113.987 115.700 0.061 0.000 3.002 204 S HA -0.302 4.201 4.470 0.054 0.000 0.289 204 S C 1.140 175.790 174.600 0.083 0.000 1.309 204 S CA 2.232 60.486 58.200 0.089 0.000 1.195 204 S CB -2.846 60.449 63.200 0.158 0.000 1.433 204 S HN 1.889 nan 8.310 nan 0.000 0.711 205 T N 0.722 115.318 114.554 0.069 0.000 4.146 205 T HA -0.244 4.138 4.350 0.054 0.000 0.336 205 T C 0.026 174.756 174.700 0.051 0.000 0.762 205 T CA 2.162 64.291 62.100 0.049 0.000 1.914 205 T CB -1.998 66.888 68.868 0.030 0.000 1.897 205 T HN 1.734 nan 8.240 nan 0.000 0.862 206 K N -0.669 119.786 120.400 0.092 0.000 7.076 206 K HA -0.217 4.136 4.320 0.054 0.000 0.574 206 K C -0.707 175.888 176.600 -0.009 0.000 2.583 206 K CA 0.775 57.091 56.287 0.049 0.000 2.032 206 K CB -0.106 32.394 32.500 -0.000 0.000 2.232 206 K HN 0.385 nan 8.250 nan 0.000 0.189 207 Q N 3.606 123.345 119.800 -0.103 0.000 2.310 207 Q HA 0.501 4.873 4.340 0.054 0.000 0.270 207 Q C -2.530 173.374 176.000 -0.161 0.000 1.025 207 Q CA -1.736 54.000 55.803 -0.112 0.000 0.772 207 Q CB 1.691 30.364 28.738 -0.109 0.000 1.253 207 Q HN 0.390 nan 8.270 nan 0.000 0.450 208 P HA 0.206 nan 4.420 nan 0.000 0.287 208 P C -1.001 176.252 177.300 -0.078 0.000 1.281 208 P CA -0.046 62.996 63.100 -0.096 0.000 0.781 208 P CB 0.795 32.451 31.700 -0.072 0.000 0.903 209 K N 1.466 121.827 120.400 -0.063 0.000 3.338 209 K HA -0.133 4.219 4.320 0.054 0.000 0.292 209 K C 1.011 177.632 176.600 0.035 0.000 1.268 209 K CA 0.072 56.370 56.287 0.018 0.000 0.853 209 K CB -1.879 30.647 32.500 0.042 0.000 1.342 209 K HN 0.390 nan 8.250 nan 0.000 0.501 210 L N 0.100 121.305 121.223 -0.030 0.000 2.027 210 L HA -0.163 4.209 4.340 0.054 0.000 0.206 210 L C 2.236 179.171 176.870 0.108 0.000 1.074 210 L CA 1.550 56.406 54.840 0.027 0.000 0.745 210 L CB -0.204 41.823 42.059 -0.053 0.000 0.898 210 L HN 0.334 nan 8.230 nan 0.000 0.433 211 L N -0.886 120.361 121.223 0.041 0.000 2.109 211 L HA -0.203 4.169 4.340 0.054 0.000 0.207 211 L C 2.441 179.300 176.870 -0.018 0.000 1.086 211 L CA 1.710 56.557 54.840 0.011 0.000 0.760 211 L CB -0.704 41.375 42.059 0.033 0.000 0.910 211 L HN 0.241 nan 8.230 nan 0.000 0.437 212 H N -0.235 118.798 119.070 -0.062 0.000 2.251 212 H HA -0.221 4.368 4.556 0.054 0.000 0.294 212 H C 2.248 177.520 175.328 -0.093 0.000 1.078 212 H CA 2.556 58.561 56.048 -0.072 0.000 1.246 212 H CB -0.181 29.552 29.762 -0.048 0.000 1.358 212 H HN 0.452 nan 8.280 nan 0.000 0.488 213 Q N -0.598 119.138 119.800 -0.107 0.000 2.096 213 Q HA -0.190 4.183 4.340 0.054 0.000 0.208 213 Q C 2.587 178.450 176.000 -0.229 0.000 0.993 213 Q CA 2.161 57.871 55.803 -0.156 0.000 0.862 213 Q CB -0.304 28.437 28.738 0.006 0.000 0.915 213 Q HN 0.337 nan 8.270 nan 0.000 0.416 214 V N -0.209 119.552 119.914 -0.255 0.000 2.295 214 V HA -0.236 3.917 4.120 0.054 0.000 0.246 214 V C 2.171 178.071 176.094 -0.323 0.000 1.049 214 V CA 1.513 63.606 62.300 -0.345 0.000 1.024 214 V CB -0.371 31.172 31.823 -0.466 0.000 0.648 214 V HN 0.221 nan 8.190 nan 0.000 0.447 215 V N -0.331 119.365 119.914 -0.362 0.000 2.407 215 V HA -0.290 3.862 4.120 0.054 0.000 0.248 215 V C 2.423 178.284 176.094 -0.388 0.000 1.055 215 V CA 2.325 64.348 62.300 -0.462 0.000 1.049 215 V CB -0.502 30.985 31.823 -0.560 0.000 0.662 215 V HN 0.647 nan 8.190 nan 0.000 0.455 216 E N -0.431 119.519 120.200 -0.418 0.000 2.106 216 E HA -0.287 4.096 4.350 0.054 0.000 0.192 216 E C 2.217 178.669 176.600 -0.247 0.000 0.984 216 E CA 1.278 57.455 56.400 -0.371 0.000 0.806 216 E CB 0.058 29.451 29.700 -0.511 0.000 0.750 216 E HN 0.613 nan 8.360 nan 0.000 0.458 217 Q N 0.596 120.261 119.800 -0.225 0.000 2.083 217 Q HA -0.079 4.293 4.340 0.054 0.000 0.198 217 Q C 2.008 177.919 176.000 -0.148 0.000 0.969 217 Q CA 1.203 56.906 55.803 -0.166 0.000 0.838 217 Q CB -0.207 28.439 28.738 -0.153 0.000 0.900 217 Q HN 0.337 nan 8.270 nan 0.000 0.436 218 L N 0.107 121.236 121.223 -0.156 0.000 2.191 218 L HA -0.195 4.178 4.340 0.054 0.000 0.212 218 L C 2.437 179.273 176.870 -0.058 0.000 1.103 218 L CA 1.314 56.110 54.840 -0.073 0.000 0.769 218 L CB -0.282 41.745 42.059 -0.054 0.000 0.908 218 L HN 0.366 nan 8.230 nan 0.000 0.438 219 Q N -0.338 119.380 119.800 -0.138 0.000 2.137 219 Q HA -0.190 4.183 4.340 0.054 0.000 0.198 219 Q C 2.175 178.015 176.000 -0.267 0.000 0.960 219 Q CA 0.902 56.611 55.803 -0.156 0.000 0.847 219 Q CB -0.022 28.628 28.738 -0.146 0.000 0.915 219 Q HN 0.350 nan 8.270 nan 0.000 0.448 220 K N 1.246 121.510 120.400 -0.227 0.000 2.152 220 K HA -0.125 4.228 4.320 0.054 0.000 0.206 220 K C 1.508 177.957 176.600 -0.251 0.000 1.048 220 K CA 1.583 57.724 56.287 -0.242 0.000 0.933 220 K CB 0.117 32.532 32.500 -0.142 0.000 0.721 220 K HN 0.225 nan 8.250 nan 0.000 0.447 221 V N -2.166 117.664 119.914 -0.139 0.000 3.514 221 V HA 0.163 4.316 4.120 0.054 0.000 0.301 221 V C -0.569 175.597 176.094 0.119 0.000 1.346 221 V CA 0.001 62.302 62.300 0.001 0.000 1.156 221 V CB -1.321 30.502 31.823 -0.000 0.000 1.029 221 V HN 0.407 nan 8.190 nan 0.000 0.428 222 H N -2.081 117.014 119.070 0.042 0.000 2.741 222 H HA -0.244 4.345 4.556 0.054 0.000 0.305 222 H C 0.678 176.055 175.328 0.080 0.000 1.169 222 H CA 1.133 57.210 56.048 0.047 0.000 1.144 222 H CB -2.086 27.698 29.762 0.036 0.000 1.397 222 H HN 0.624 nan 8.280 nan 0.000 0.409 223 F N 0.400 120.344 119.950 -0.009 0.000 2.220 223 F HA 0.242 4.801 4.527 0.054 0.000 0.290 223 F C 1.085 176.861 175.800 -0.040 0.000 1.080 223 F CA 0.429 58.402 58.000 -0.044 0.000 1.318 223 F CB 0.396 39.346 39.000 -0.083 0.000 1.063 223 F HN 0.109 nan 8.300 nan 0.000 0.498 224 I N 1.657 122.177 120.570 -0.084 0.000 2.352 224 I HA 0.085 4.288 4.170 0.054 0.000 0.290 224 I C 1.294 177.397 176.117 -0.024 0.000 1.036 224 I CA 0.330 61.553 61.300 -0.129 0.000 1.336 224 I CB 1.355 39.313 38.000 -0.070 0.000 1.407 224 I HN 0.213 nan 8.210 nan 0.000 0.497 225 T N 0.511 115.065 114.554 -0.001 0.000 3.034 225 T HA 0.201 4.584 4.350 0.054 0.000 0.248 225 T C 0.206 175.006 174.700 0.167 0.000 1.040 225 T CA 0.173 62.334 62.100 0.100 0.000 1.107 225 T CB 0.093 69.041 68.868 0.133 0.000 0.932 225 T HN 0.541 nan 8.240 nan 0.000 0.474 226 D N -0.065 120.445 120.400 0.182 0.000 2.602 226 D HA 0.544 5.216 4.640 0.054 0.000 0.236 226 D C -1.430 175.011 176.300 0.234 0.000 1.209 226 D CA -0.545 53.594 54.000 0.232 0.000 0.831 226 D CB 1.975 42.948 40.800 0.289 0.000 1.478 226 D HN -0.040 nan 8.370 nan 0.000 0.438 227 T N 1.054 115.747 114.554 0.231 0.000 2.792 227 T HA 0.335 4.718 4.350 0.054 0.000 0.280 227 T C 0.884 175.614 174.700 0.051 0.000 0.990 227 T CA -0.530 61.643 62.100 0.122 0.000 0.960 227 T CB 0.966 69.956 68.868 0.203 0.000 0.939 227 T HN 0.246 nan 8.240 nan 0.000 0.439 228 L N 1.853 122.960 121.223 -0.194 0.000 2.221 228 L HA 0.270 4.643 4.340 0.054 0.000 0.202 228 L C 1.172 177.929 176.870 -0.190 0.000 1.074 228 L CA 0.153 54.849 54.840 -0.240 0.000 0.795 228 L CB 0.064 41.770 42.059 -0.589 0.000 0.960 228 L HN 0.697 nan 8.230 nan 0.000 0.458 229 S N -0.550 114.992 115.700 -0.263 0.000 2.537 229 S HA 0.539 5.042 4.470 0.054 0.000 0.271 229 S C -1.003 173.504 174.600 -0.156 0.000 1.148 229 S CA -0.820 57.294 58.200 -0.144 0.000 0.868 229 S CB 2.794 65.937 63.200 -0.094 0.000 1.115 229 S HN 0.136 nan 8.310 nan 0.000 0.461 230 K N 1.243 121.639 120.400 -0.008 0.000 2.535 230 K HA 0.665 5.017 4.320 0.054 0.000 0.251 230 K C -0.361 176.298 176.600 0.099 0.000 0.942 230 K CA -0.392 55.966 56.287 0.119 0.000 0.798 230 K CB 1.572 34.228 32.500 0.259 0.000 1.267 230 K HN 1.063 nan 8.250 nan 0.000 0.434 231 G N 1.466 110.335 108.800 0.116 0.000 2.921 231 G HA2 0.208 4.201 3.960 0.054 0.000 0.291 231 G HA3 0.208 4.201 3.960 0.054 0.000 0.291 231 G C -0.358 174.585 174.900 0.071 0.000 1.370 231 G CA -0.523 44.621 45.100 0.074 0.000 0.847 231 G HN 0.647 nan 8.290 nan 0.000 0.532 232 E N -0.937 119.281 120.200 0.031 0.000 2.358 232 E HA -0.042 4.341 4.350 0.054 0.000 0.195 232 E C 1.965 178.561 176.600 -0.006 0.000 1.010 232 E CA 1.571 57.967 56.400 -0.007 0.000 0.856 232 E CB 0.201 29.868 29.700 -0.055 0.000 0.795 232 E HN 0.515 nan 8.360 nan 0.000 0.504 233 T N -2.351 112.234 114.554 0.052 0.000 2.958 233 T HA 0.154 4.536 4.350 0.054 0.000 0.256 233 T C 0.427 175.211 174.700 0.141 0.000 0.983 233 T CA -0.420 61.740 62.100 0.100 0.000 0.924 233 T CB 0.499 69.461 68.868 0.157 0.000 1.136 233 T HN -0.137 nan 8.240 nan 0.000 0.506 234 K N 0.208 120.689 120.400 0.135 0.000 2.443 234 K HA 0.607 4.959 4.320 0.054 0.000 0.252 234 K C -2.220 174.493 176.600 0.187 0.000 0.933 234 K CA -1.132 55.246 56.287 0.151 0.000 0.792 234 K CB 2.030 34.602 32.500 0.120 0.000 1.185 234 K HN 0.158 nan 8.250 nan 0.000 0.425 235 F N 4.926 124.900 119.950 0.040 0.000 2.539 235 F HA 0.501 5.060 4.527 0.054 0.000 0.318 235 F C -1.508 174.298 175.800 0.010 0.000 1.135 235 F CA -0.664 57.348 58.000 0.019 0.000 0.915 235 F CB 1.653 40.656 39.000 0.006 0.000 1.176 235 F HN 0.438 nan 8.300 nan 0.000 0.440 236 M N 5.938 124.992 119.600 -0.910 0.000 2.190 236 M HA 0.649 5.162 4.480 0.054 0.000 0.312 236 M C -0.137 175.483 176.300 -1.133 0.000 0.990 236 M CA -0.374 54.494 55.300 -0.719 0.000 0.927 236 M CB 1.763 34.138 32.600 -0.377 0.000 1.571 236 M HN 0.853 nan 8.290 nan 0.000 0.427 237 G N 1.869 110.218 108.800 -0.751 0.000 2.871 237 G HA2 0.794 4.786 3.960 0.054 0.000 0.282 237 G HA3 0.794 4.786 3.960 0.054 0.000 0.282 237 G C -1.770 173.077 174.900 -0.088 0.000 1.212 237 G CA -0.491 44.388 45.100 -0.368 0.000 0.812 237 G HN 0.492 nan 8.290 nan 0.000 0.547 238 V N -0.302 119.637 119.914 0.043 0.000 2.841 238 V HA 0.650 4.802 4.120 0.054 0.000 0.310 238 V C 0.027 176.050 176.094 -0.118 0.000 1.090 238 V CA -0.634 61.652 62.300 -0.022 0.000 0.930 238 V CB 0.900 32.753 31.823 0.050 0.000 1.014 238 V HN 1.448 nan 8.190 nan 0.000 0.425 239 C N 2.133 121.265 119.300 -0.280 0.000 3.213 239 C HA 0.973 5.466 4.460 0.054 0.000 0.319 239 C C -0.888 173.776 174.990 -0.543 0.000 1.386 239 C CA -0.654 58.010 59.018 -0.589 0.000 1.494 239 C CB 1.729 28.758 27.740 -1.185 0.000 1.905 239 C HN 1.071 nan 8.230 nan 0.000 0.456 240 Q N 0.622 120.048 119.800 -0.624 0.000 2.364 240 Q HA 0.494 4.867 4.340 0.054 0.000 0.257 240 Q C -1.641 174.270 176.000 -0.149 0.000 0.956 240 Q CA -0.486 55.096 55.803 -0.369 0.000 0.924 240 Q CB 1.519 29.974 28.738 -0.471 0.000 1.413 240 Q HN 0.879 nan 8.270 nan 0.000 0.418 241 L N 4.480 125.627 121.223 -0.126 0.000 2.492 241 L HA 0.243 4.616 4.340 0.054 0.000 0.280 241 L C -1.747 175.128 176.870 0.009 0.000 1.240 241 L CA -1.219 53.541 54.840 -0.133 0.000 0.831 241 L CB 0.057 41.655 42.059 -0.767 0.000 1.100 241 L HN 0.553 nan 8.230 nan 0.000 0.505 242 P HA 0.024 nan 4.420 nan 0.000 0.268 242 P C -0.981 176.449 177.300 0.217 0.000 1.204 242 P CA -0.364 62.804 63.100 0.113 0.000 0.768 242 P CB 0.830 32.574 31.700 0.074 0.000 0.842 243 S N 1.088 116.882 115.700 0.157 0.000 2.430 243 S HA 0.439 4.942 4.470 0.054 0.000 0.289 243 S C 1.393 176.037 174.600 0.073 0.000 1.143 243 S CA -0.112 58.167 58.200 0.132 0.000 1.067 243 S CB 0.940 64.183 63.200 0.072 0.000 0.964 243 S HN 0.616 nan 8.310 nan 0.000 0.485 244 K N 4.166 124.603 120.400 0.063 0.000 2.126 244 K HA -0.314 4.039 4.320 0.054 0.000 0.224 244 K C 1.069 177.683 176.600 0.023 0.000 0.816 244 K CA 2.934 59.242 56.287 0.035 0.000 0.984 244 K CB -1.990 30.513 32.500 0.006 0.000 0.652 244 K HN 1.541 nan 8.250 nan 0.000 0.702 245 N N -3.592 115.114 118.700 0.009 0.000 2.183 245 N HA 0.266 5.039 4.740 0.054 0.000 0.214 245 N C 0.270 175.779 175.510 -0.000 0.000 1.441 245 N CA 1.624 54.677 53.050 0.005 0.000 1.255 245 N CB -0.385 38.105 38.487 0.006 0.000 1.072 245 N HN 0.934 nan 8.380 nan 0.000 0.650 246 D N -0.418 119.979 120.400 -0.004 0.000 1.149 246 D HA -0.017 4.656 4.640 0.054 0.000 0.854 246 D C 0.036 176.327 176.300 -0.015 0.000 0.417 246 D CA 0.166 54.161 54.000 -0.007 0.000 1.373 246 D CB -0.399 40.398 40.800 -0.006 0.000 1.015 246 D HN 0.209 nan 8.370 nan 0.000 0.406 247 E N 0.829 121.015 120.200 -0.023 0.000 2.563 247 E HA 0.484 4.866 4.350 0.054 0.000 0.260 247 E C 1.042 177.608 176.600 -0.056 0.000 1.391 247 E CA 0.692 57.069 56.400 -0.039 0.000 1.079 247 E CB 0.046 29.716 29.700 -0.050 0.000 0.984 247 E HN 0.817 nan 8.360 nan 0.000 0.563 248 K N 1.316 121.668 120.400 -0.080 0.000 2.511 248 K HA -0.067 4.285 4.320 0.054 0.000 0.280 248 K C 0.297 176.811 176.600 -0.143 0.000 1.008 248 K CA 0.512 56.740 56.287 -0.098 0.000 1.050 248 K CB -0.348 32.084 32.500 -0.114 0.000 0.889 248 K HN 0.541 nan 8.250 nan 0.000 0.484 249 E N 1.110 121.264 120.200 -0.077 0.000 2.366 249 E HA 0.260 4.642 4.350 0.054 0.000 0.266 249 E C -0.827 175.739 176.600 -0.056 0.000 1.051 249 E CA -0.410 55.967 56.400 -0.038 0.000 0.884 249 E CB 0.328 30.052 29.700 0.040 0.000 1.006 249 E HN 0.528 nan 8.360 nan 0.000 0.417 250 Y N 2.881 123.180 120.300 -0.002 0.000 2.314 250 Y HA 0.183 4.766 4.550 0.055 0.000 0.334 250 Y C -1.797 174.103 175.900 -0.000 0.000 1.266 250 Y CA -1.810 56.287 58.100 -0.005 0.000 1.391 250 Y CB 0.375 38.821 38.460 -0.023 0.000 1.306 250 Y HN 0.492 nan 8.280 nan 0.000 0.558 251 P HA 0.106 nan 4.420 nan 0.000 0.275 251 P C -1.283 176.085 177.300 0.113 0.000 1.228 251 P CA -0.185 63.022 63.100 0.178 0.000 0.786 251 P CB 0.439 32.229 31.700 0.150 0.000 0.927 252 H N 1.897 120.946 119.070 -0.036 0.000 2.764 252 H HA 0.294 4.883 4.556 0.054 0.000 0.341 252 H C 0.675 175.985 175.328 -0.029 0.000 1.072 252 H CA 0.630 56.579 56.048 -0.165 0.000 1.444 252 H CB 0.354 29.775 29.762 -0.568 0.000 1.458 252 H HN 0.135 nan 8.280 nan 0.000 0.572 253 R N 2.274 122.785 120.500 0.019 0.000 2.854 253 R HA 0.446 4.818 4.340 0.054 0.000 0.271 253 R C -0.169 176.067 176.300 -0.106 0.000 0.996 253 R CA -1.137 54.970 56.100 0.011 0.000 0.961 253 R CB 1.615 31.871 30.300 -0.074 0.000 1.182 253 R HN 0.518 nan 8.270 nan 0.000 0.479 254 R N 1.481 121.822 120.500 -0.264 0.000 2.298 254 R HA 0.400 4.773 4.340 0.054 0.000 0.310 254 R C -0.037 176.135 176.300 -0.214 0.000 1.068 254 R CA -0.325 55.534 56.100 -0.402 0.000 0.957 254 R CB 0.469 30.427 30.300 -0.570 0.000 1.003 254 R HN 0.613 nan 8.270 nan 0.000 0.454 255 I N 2.007 122.484 120.570 -0.155 0.000 2.647 255 I HA 0.308 4.511 4.170 0.054 0.000 0.295 255 I C -1.234 174.882 176.117 -0.002 0.000 1.078 255 I CA -0.615 60.652 61.300 -0.054 0.000 1.048 255 I CB 2.311 40.312 38.000 0.001 0.000 1.239 255 I HN 0.394 nan 8.210 nan 0.000 0.421 256 D N 8.072 128.479 120.400 0.013 0.000 2.649 256 D HA 0.563 5.235 4.640 0.054 0.000 0.249 256 D C -0.850 175.495 176.300 0.077 0.000 1.112 256 D CA 0.041 54.082 54.000 0.068 0.000 0.850 256 D CB 2.713 43.569 40.800 0.093 0.000 1.399 256 D HN 0.347 nan 8.370 nan 0.000 0.503 257 I N 1.484 122.167 120.570 0.189 0.000 2.498 257 I HA 0.387 4.589 4.170 0.054 0.000 0.290 257 I C -0.380 175.810 176.117 0.121 0.000 1.032 257 I CA -0.848 60.518 61.300 0.111 0.000 1.073 257 I CB 2.212 40.283 38.000 0.119 0.000 1.251 257 I HN -0.047 nan 8.210 nan 0.000 0.426 258 R N 5.436 125.955 120.500 0.033 0.000 2.476 258 R HA 0.535 4.907 4.340 0.054 0.000 0.305 258 R C -1.805 174.564 176.300 0.115 0.000 0.965 258 R CA -0.627 55.508 56.100 0.058 0.000 0.867 258 R CB 1.394 31.640 30.300 -0.090 0.000 1.176 258 R HN 0.565 nan 8.270 nan 0.000 0.447 259 L N 6.900 128.234 121.223 0.184 0.000 2.260 259 L HA 0.552 4.924 4.340 0.054 0.000 0.289 259 L C -0.706 176.419 176.870 0.424 0.000 1.057 259 L CA -0.222 54.781 54.840 0.272 0.000 0.811 259 L CB 0.453 42.638 42.059 0.211 0.000 1.184 259 L HN 0.740 nan 8.230 nan 0.000 0.429 260 I N 2.897 123.717 120.570 0.417 0.000 2.740 260 I HA 0.703 4.905 4.170 0.054 0.000 0.303 260 I C -2.499 173.695 176.117 0.128 0.000 1.044 260 I CA -2.739 58.789 61.300 0.379 0.000 1.064 260 I CB 1.797 39.991 38.000 0.324 0.000 1.249 260 I HN 0.400 nan 8.210 nan 0.000 0.433 261 P HA 0.050 nan 4.420 nan 0.000 0.264 261 P C 0.037 177.209 177.300 -0.213 0.000 1.193 261 P CA -0.058 62.592 63.100 -0.750 0.000 0.763 261 P CB 0.754 32.050 31.700 -0.674 0.000 0.810 262 K N 4.059 124.364 120.400 -0.158 0.000 2.160 262 K HA -0.193 4.160 4.320 0.054 0.000 0.206 262 K C 0.984 177.594 176.600 0.017 0.000 1.047 262 K CA 1.862 58.132 56.287 -0.029 0.000 0.930 262 K CB -0.412 32.064 32.500 -0.041 0.000 0.720 262 K HN 0.454 nan 8.250 nan 0.000 0.450 263 D N -0.333 120.059 120.400 -0.013 0.000 2.324 263 D HA -0.099 4.574 4.640 0.054 0.000 0.235 263 D C 0.291 176.647 176.300 0.093 0.000 1.095 263 D CA 0.408 54.437 54.000 0.048 0.000 0.871 263 D CB 0.188 40.995 40.800 0.011 0.000 0.906 263 D HN 0.454 nan 8.370 nan 0.000 0.522 264 Q N -1.039 118.821 119.800 0.101 0.000 2.093 264 Q HA 0.041 4.414 4.340 0.054 0.000 0.217 264 Q C 0.562 176.654 176.000 0.154 0.000 0.785 264 Q CA -0.438 55.450 55.803 0.142 0.000 1.038 264 Q CB 0.233 29.055 28.738 0.140 0.000 1.190 264 Q HN 0.156 nan 8.270 nan 0.000 0.468 265 Y N 0.419 120.707 120.300 -0.021 0.000 2.114 265 Y HA -0.341 4.242 4.550 0.055 0.000 0.282 265 Y C 1.292 177.081 175.900 -0.185 0.000 1.165 265 Y CA 1.978 59.989 58.100 -0.149 0.000 1.148 265 Y CB -0.052 38.206 38.460 -0.337 0.000 0.972 265 Y HN 0.127 nan 8.280 nan 0.000 0.504 266 Y N -1.826 118.491 120.300 0.029 0.000 2.242 266 Y HA -0.194 4.389 4.550 0.056 0.000 0.291 266 Y C 2.878 178.771 175.900 -0.011 0.000 1.137 266 Y CA 1.430 59.510 58.100 -0.033 0.000 1.181 266 Y CB -1.159 37.373 38.460 0.121 0.000 0.989 266 Y HN 0.168 nan 8.280 nan 0.000 0.527 267 C N -0.309 119.088 119.300 0.162 0.000 2.432 267 C HA -0.055 4.438 4.460 0.054 0.000 0.280 267 C C 2.926 177.941 174.990 0.043 0.000 1.353 267 C CA 1.257 60.340 59.018 0.109 0.000 1.766 267 C CB -1.499 26.301 27.740 0.100 0.000 1.924 267 C HN 0.766 nan 8.230 nan 0.000 0.509 268 G N 0.019 108.812 108.800 -0.012 0.000 2.396 268 G HA2 -0.078 3.915 3.960 0.054 0.000 0.214 268 G HA3 -0.078 3.915 3.960 0.054 0.000 0.214 268 G C 1.627 176.460 174.900 -0.112 0.000 1.166 268 G CA 1.093 46.167 45.100 -0.044 0.000 0.793 268 G HN 0.378 nan 8.290 nan 0.000 0.533 269 V N 0.818 120.592 119.914 -0.233 0.000 2.515 269 V HA -0.097 4.056 4.120 0.054 0.000 0.250 269 V C 2.645 178.737 176.094 -0.004 0.000 1.058 269 V CA 1.373 63.566 62.300 -0.177 0.000 1.064 269 V CB -0.398 31.202 31.823 -0.372 0.000 0.675 269 V HN 0.315 nan 8.190 nan 0.000 0.461 270 L N -0.635 120.623 121.223 0.058 0.000 2.046 270 L HA -0.175 4.198 4.340 0.054 0.000 0.208 270 L C 2.287 179.240 176.870 0.139 0.000 1.077 270 L CA 2.098 57.033 54.840 0.159 0.000 0.747 270 L CB -0.730 41.454 42.059 0.209 0.000 0.896 270 L HN 0.423 nan 8.230 nan 0.000 0.432 271 Y N -1.509 118.749 120.300 -0.069 0.000 2.153 271 Y HA -0.218 4.363 4.550 0.053 0.000 0.289 271 Y C 2.148 177.907 175.900 -0.236 0.000 1.127 271 Y CA 1.620 59.623 58.100 -0.162 0.000 1.131 271 Y CB -0.394 37.895 38.460 -0.285 0.000 0.995 271 Y HN 0.180 nan 8.280 nan 0.000 0.505 272 F N 0.177 120.182 119.950 0.091 0.000 2.771 272 F HA -0.051 4.510 4.527 0.055 0.000 0.299 272 F C 2.045 177.833 175.800 -0.019 0.000 1.177 272 F CA 1.184 59.194 58.000 0.016 0.000 1.450 272 F CB -0.528 38.524 39.000 0.086 0.000 1.114 272 F HN 0.020 nan 8.300 nan 0.000 0.587 273 T N -1.033 113.560 114.554 0.066 0.000 3.010 273 T HA 0.339 4.721 4.350 0.054 0.000 0.252 273 T C 1.231 175.926 174.700 -0.008 0.000 1.047 273 T CA 0.810 62.947 62.100 0.061 0.000 1.140 273 T CB -0.503 68.390 68.868 0.043 0.000 0.885 273 T HN 0.442 nan 8.240 nan 0.000 0.464 274 G N 1.598 110.375 108.800 -0.038 0.000 2.562 274 G HA2 -0.253 3.740 3.960 0.054 0.000 0.250 274 G HA3 -0.253 3.740 3.960 0.054 0.000 0.250 274 G C 0.330 175.186 174.900 -0.073 0.000 1.269 274 G CA -0.071 45.017 45.100 -0.020 0.000 0.919 274 G HN 1.011 nan 8.290 nan 0.000 0.574 275 S N -0.472 115.207 115.700 -0.035 0.000 2.626 275 S HA 0.390 4.892 4.470 0.054 0.000 0.257 275 S C 1.288 175.940 174.600 0.086 0.000 1.288 275 S CA 1.239 59.460 58.200 0.036 0.000 0.980 275 S CB 1.311 64.532 63.200 0.036 0.000 0.975 275 S HN 1.392 nan 8.310 nan 0.000 0.577 276 D N 0.033 120.443 120.400 0.016 0.000 2.123 276 D HA -0.141 4.532 4.640 0.054 0.000 0.196 276 D C 1.628 177.947 176.300 0.032 0.000 0.992 276 D CA 1.547 55.538 54.000 -0.016 0.000 0.833 276 D CB -0.224 40.573 40.800 -0.005 0.000 0.954 276 D HN 0.503 nan 8.370 nan 0.000 0.455 277 I N 0.091 120.700 120.570 0.066 0.000 2.439 277 I HA -0.119 4.084 4.170 0.054 0.000 0.251 277 I C 2.209 178.390 176.117 0.106 0.000 1.139 277 I CA 0.555 61.894 61.300 0.066 0.000 1.438 277 I CB -1.210 36.825 38.000 0.058 0.000 1.085 277 I HN 0.115 nan 8.210 nan 0.000 0.427 278 F N 2.883 122.843 119.950 0.016 0.000 2.102 278 F HA -0.251 4.309 4.527 0.055 0.000 0.298 278 F C 2.308 178.141 175.800 0.055 0.000 1.105 278 F CA 1.764 59.800 58.000 0.060 0.000 1.239 278 F CB -0.319 38.711 39.000 0.050 0.000 0.991 278 F HN 0.079 nan 8.300 nan 0.000 0.474 279 N N 1.073 119.787 118.700 0.023 0.000 2.069 279 N HA -0.195 4.578 4.740 0.054 0.000 0.191 279 N C 1.713 177.147 175.510 -0.127 0.000 1.031 279 N CA 1.769 54.762 53.050 -0.095 0.000 0.852 279 N CB -0.508 37.956 38.487 -0.038 0.000 1.018 279 N HN 0.401 nan 8.380 nan 0.000 0.423 280 K N 0.471 120.838 120.400 -0.054 0.000 2.209 280 K HA 0.003 4.355 4.320 0.054 0.000 0.204 280 K C 1.358 177.910 176.600 -0.079 0.000 1.048 280 K CA 0.736 56.999 56.287 -0.039 0.000 0.940 280 K CB 0.006 32.507 32.500 0.002 0.000 0.729 280 K HN 0.235 nan 8.250 nan 0.000 0.451 281 N N 0.753 119.388 118.700 -0.109 0.000 2.207 281 N HA -0.101 4.672 4.740 0.054 0.000 0.182 281 N C 1.720 177.082 175.510 -0.247 0.000 1.020 281 N CA 0.945 53.943 53.050 -0.086 0.000 0.858 281 N CB -0.033 38.477 38.487 0.037 0.000 0.991 281 N HN 0.197 nan 8.380 nan 0.000 0.427 282 M N 0.813 120.121 119.600 -0.487 0.000 2.200 282 M HA -0.048 4.465 4.480 0.054 0.000 0.265 282 M C 2.229 178.236 176.300 -0.487 0.000 1.066 282 M CA 1.098 55.938 55.300 -0.767 0.000 1.127 282 M CB 0.180 32.263 32.600 -0.863 0.000 1.379 282 M HN -0.039 nan 8.290 nan 0.000 0.420 283 R N 0.242 120.562 120.500 -0.300 0.000 2.073 283 R HA -0.130 4.243 4.340 0.054 0.000 0.234 283 R C 2.017 178.220 176.300 -0.163 0.000 1.134 283 R CA 1.743 57.731 56.100 -0.187 0.000 0.952 283 R CB -0.420 29.818 30.300 -0.103 0.000 0.850 283 R HN 0.505 nan 8.270 nan 0.000 0.433 284 A N -0.136 122.601 122.820 -0.139 0.000 1.933 284 A HA -0.217 4.136 4.320 0.054 0.000 0.218 284 A C 1.929 179.449 177.584 -0.106 0.000 1.175 284 A CA 1.802 53.783 52.037 -0.094 0.000 0.628 284 A CB -0.721 18.246 19.000 -0.054 0.000 0.814 284 A HN 0.567 nan 8.150 nan 0.000 0.444 285 H N 0.081 118.968 119.070 -0.306 0.000 2.276 285 H HA 0.102 4.686 4.556 0.047 0.000 0.301 285 H C 2.168 177.311 175.328 -0.309 0.000 1.073 285 H CA 1.919 57.742 56.048 -0.375 0.000 1.311 285 H CB -0.464 28.813 29.762 -0.808 0.000 1.379 285 H HN 0.341 nan 8.280 nan 0.000 0.494 286 A N 0.480 123.054 122.820 -0.409 0.000 2.084 286 A HA -0.140 4.212 4.320 0.054 0.000 0.221 286 A C 2.507 180.020 177.584 -0.119 0.000 1.161 286 A CA 1.579 53.440 52.037 -0.293 0.000 0.653 286 A CB -0.964 17.901 19.000 -0.226 0.000 0.802 286 A HN 0.550 nan 8.150 nan 0.000 0.457 287 L N -1.277 119.864 121.223 -0.137 0.000 2.341 287 L HA -0.035 4.337 4.340 0.054 0.000 0.214 287 L C 2.151 178.964 176.870 -0.095 0.000 1.115 287 L CA 0.842 55.630 54.840 -0.086 0.000 0.820 287 L CB -0.130 41.883 42.059 -0.076 0.000 0.944 287 L HN 0.469 nan 8.230 nan 0.000 0.452 288 E N -0.553 119.564 120.200 -0.138 0.000 2.371 288 E HA -0.089 4.294 4.350 0.054 0.000 0.194 288 E C 0.963 177.491 176.600 -0.120 0.000 1.012 288 E CA 0.355 56.687 56.400 -0.114 0.000 0.860 288 E CB 0.342 29.981 29.700 -0.101 0.000 0.811 288 E HN 0.168 nan 8.360 nan 0.000 0.502 289 K N -0.123 120.191 120.400 -0.144 0.000 2.437 289 K HA 0.143 4.496 4.320 0.054 0.000 0.205 289 K C 0.669 177.320 176.600 0.084 0.000 1.026 289 K CA 0.419 56.693 56.287 -0.022 0.000 1.153 289 K CB 1.088 33.548 32.500 -0.067 0.000 0.863 289 K HN 0.223 nan 8.250 nan 0.000 0.502 290 G N 1.331 110.089 108.800 -0.070 0.000 2.147 290 G HA2 -0.263 3.730 3.960 0.054 0.000 0.244 290 G HA3 -0.263 3.730 3.960 0.054 0.000 0.244 290 G C -0.229 174.346 174.900 -0.541 0.000 1.005 290 G CA -0.055 44.877 45.100 -0.280 0.000 0.713 290 G HN 0.235 nan 8.290 nan 0.000 0.515 291 F N -0.891 118.984 119.950 -0.125 0.000 2.603 291 F HA 0.798 5.347 4.527 0.036 0.000 0.317 291 F C 0.335 176.056 175.800 -0.131 0.000 1.066 291 F CA -0.426 57.496 58.000 -0.129 0.000 0.941 291 F CB 2.424 41.337 39.000 -0.144 0.000 1.291 291 F HN 0.061 nan 8.300 nan 0.000 0.472 292 T N 2.912 117.513 114.554 0.079 0.000 2.879 292 T HA 0.750 5.133 4.350 0.054 0.000 0.290 292 T C -1.179 173.518 174.700 -0.005 0.000 0.993 292 T CA -0.352 61.750 62.100 0.003 0.000 0.975 292 T CB 0.416 69.270 68.868 -0.023 0.000 0.981 292 T HN 0.463 nan 8.240 nan 0.000 0.439 293 I N 5.269 125.815 120.570 -0.039 0.000 2.465 293 I HA 0.492 4.694 4.170 0.054 0.000 0.291 293 I C -0.354 175.724 176.117 -0.065 0.000 1.014 293 I CA -1.020 60.248 61.300 -0.055 0.000 1.093 293 I CB 2.098 40.047 38.000 -0.087 0.000 1.267 293 I HN 0.758 nan 8.210 nan 0.000 0.431 294 N N 2.923 121.577 118.700 -0.077 0.000 2.966 294 N HA 0.251 5.023 4.740 0.054 0.000 0.314 294 N C 0.061 175.414 175.510 -0.262 0.000 1.397 294 N CA -1.017 51.937 53.050 -0.161 0.000 0.776 294 N CB 0.377 38.801 38.487 -0.106 0.000 1.576 294 N HN 0.576 nan 8.380 nan 0.000 0.592 295 E N -1.685 118.160 120.200 -0.591 0.000 2.510 295 E HA -0.143 4.239 4.350 0.054 0.000 0.202 295 E C 0.040 176.361 176.600 -0.464 0.000 1.072 295 E CA 1.161 57.121 56.400 -0.733 0.000 0.883 295 E CB -0.465 28.494 29.700 -1.235 0.000 0.818 295 E HN 0.584 nan 8.360 nan 0.000 0.548 296 Y N 0.861 121.114 120.300 -0.079 0.000 2.664 296 Y HA 0.177 4.759 4.550 0.054 0.000 0.278 296 Y C 1.126 177.018 175.900 -0.013 0.000 1.130 296 Y CA 0.649 58.735 58.100 -0.023 0.000 1.260 296 Y CB 0.718 39.165 38.460 -0.022 0.000 1.369 296 Y HN 0.094 nan 8.280 nan 0.000 0.499 297 T N -1.948 112.684 114.554 0.131 0.000 2.816 297 T HA 0.559 4.942 4.350 0.054 0.000 0.299 297 T C -1.247 173.458 174.700 0.009 0.000 1.230 297 T CA -0.691 61.447 62.100 0.064 0.000 1.007 297 T CB 1.930 70.829 68.868 0.051 0.000 1.289 297 T HN 0.046 nan 8.240 nan 0.000 0.508 298 I N 0.851 121.403 120.570 -0.030 0.000 2.389 298 I HA 0.614 4.817 4.170 0.054 0.000 0.288 298 I C -0.731 175.354 176.117 -0.053 0.000 0.999 298 I CA -0.963 60.296 61.300 -0.069 0.000 1.129 298 I CB 1.040 38.934 38.000 -0.177 0.000 1.288 298 I HN 0.647 nan 8.210 nan 0.000 0.444 299 R N 7.933 128.438 120.500 0.009 0.000 2.740 299 R HA 0.589 4.962 4.340 0.054 0.000 0.282 299 R C -2.697 173.612 176.300 0.016 0.000 0.969 299 R CA -1.751 54.351 56.100 0.003 0.000 0.918 299 R CB 1.921 32.208 30.300 -0.022 0.000 1.175 299 R HN 0.384 nan 8.270 nan 0.000 0.464 300 P HA 0.194 nan 4.420 nan 0.000 0.286 300 P C -0.795 176.344 177.300 -0.267 0.000 1.261 300 P CA -0.348 62.529 63.100 -0.373 0.000 0.821 300 P CB 1.115 32.609 31.700 -0.343 0.000 1.013 301 L N 2.205 123.235 121.223 -0.322 0.000 2.289 301 L HA 0.422 4.795 4.340 0.054 0.000 0.285 301 L C 1.489 178.254 176.870 -0.176 0.000 1.049 301 L CA -0.480 54.242 54.840 -0.195 0.000 0.804 301 L CB 1.025 42.985 42.059 -0.164 0.000 1.195 301 L HN 0.487 nan 8.230 nan 0.000 0.428 302 G N 1.802 110.529 108.800 -0.121 0.000 2.667 302 G HA2 0.244 4.236 3.960 0.054 0.000 0.250 302 G HA3 0.244 4.236 3.960 0.054 0.000 0.250 302 G C 1.089 175.936 174.900 -0.089 0.000 1.212 302 G CA -0.631 44.410 45.100 -0.098 0.000 0.874 302 G HN 0.462 nan 8.290 nan 0.000 0.561 303 V N 0.168 120.038 119.914 -0.073 0.000 2.453 303 V HA -0.213 3.940 4.120 0.054 0.000 0.252 303 V C 2.992 179.054 176.094 -0.054 0.000 1.068 303 V CA 2.512 64.775 62.300 -0.061 0.000 1.070 303 V CB -0.909 30.885 31.823 -0.048 0.000 0.664 303 V HN 0.893 nan 8.190 nan 0.000 0.461 304 T N -1.134 113.389 114.554 -0.050 0.000 2.698 304 T HA 0.131 4.514 4.350 0.054 0.000 0.260 304 T C 1.411 176.082 174.700 -0.048 0.000 1.044 304 T CA 2.153 64.227 62.100 -0.043 0.000 1.149 304 T CB 0.144 68.989 68.868 -0.038 0.000 0.864 304 T HN 0.760 nan 8.240 nan 0.000 0.419 305 G N -0.202 108.565 108.800 -0.056 0.000 3.288 305 G HA2 0.040 4.033 3.960 0.054 0.000 0.219 305 G HA3 0.040 4.033 3.960 0.054 0.000 0.219 305 G C -0.173 174.693 174.900 -0.057 0.000 0.944 305 G CA 0.002 45.066 45.100 -0.059 0.000 0.854 305 G HN 0.567 nan 8.290 nan 0.000 0.632 306 V N 2.243 122.124 119.914 -0.054 0.000 2.461 306 V HA 0.646 4.798 4.120 0.054 0.000 0.275 306 V C 1.120 177.178 176.094 -0.059 0.000 1.047 306 V CA -0.048 62.223 62.300 -0.048 0.000 0.955 306 V CB 1.137 32.937 31.823 -0.039 0.000 0.988 306 V HN 0.830 nan 8.190 nan 0.000 0.471 307 A N 4.862 127.649 122.820 -0.054 0.000 2.524 307 A HA 0.537 4.890 4.320 0.054 0.000 0.250 307 A C 1.065 178.617 177.584 -0.054 0.000 1.078 307 A CA 0.489 52.490 52.037 -0.060 0.000 0.761 307 A CB -0.095 18.878 19.000 -0.044 0.000 1.012 307 A HN 1.065 nan 8.150 nan 0.000 0.500 308 G N 1.374 110.134 108.800 -0.067 0.000 2.468 308 G HA2 0.391 4.384 3.960 0.054 0.000 0.264 308 G HA3 0.391 4.384 3.960 0.054 0.000 0.264 308 G C 0.051 174.928 174.900 -0.038 0.000 1.460 308 G CA -0.421 44.647 45.100 -0.053 0.000 1.060 308 G HN 0.726 nan 8.290 nan 0.000 0.543 309 E N 0.278 120.461 120.200 -0.029 0.000 2.345 309 E HA 0.266 4.649 4.350 0.054 0.000 0.259 309 E C -2.170 174.417 176.600 -0.021 0.000 1.117 309 E CA -1.823 54.565 56.400 -0.021 0.000 0.913 309 E CB 0.415 30.107 29.700 -0.013 0.000 1.057 309 E HN 0.048 nan 8.360 nan 0.000 0.432 310 P HA 0.036 nan 4.420 nan 0.000 0.265 310 P C -0.297 176.990 177.300 -0.022 0.000 1.222 310 P CA 0.281 63.370 63.100 -0.018 0.000 0.767 310 P CB 0.185 31.883 31.700 -0.003 0.000 0.801 311 L N 6.085 127.267 121.223 -0.068 0.000 2.473 311 L HA 0.233 4.605 4.340 0.054 0.000 0.268 311 L C -1.409 175.456 176.870 -0.008 0.000 1.215 311 L CA -1.617 53.176 54.840 -0.078 0.000 0.823 311 L CB -0.414 41.438 42.059 -0.345 0.000 1.099 311 L HN 0.290 nan 8.230 nan 0.000 0.483 312 P HA 0.230 nan 4.420 nan 0.000 0.278 312 P C -1.254 176.160 177.300 0.191 0.000 1.238 312 P CA -0.210 62.965 63.100 0.126 0.000 0.794 312 P CB 1.614 33.389 31.700 0.125 0.000 0.955 313 V N 2.366 122.381 119.914 0.167 0.000 2.612 313 V HA 0.238 4.390 4.120 0.054 0.000 0.301 313 V C 0.066 176.230 176.094 0.116 0.000 1.059 313 V CA -0.265 62.144 62.300 0.181 0.000 0.886 313 V CB 2.022 33.974 31.823 0.215 0.000 1.007 313 V HN 0.547 nan 8.190 nan 0.000 0.426 314 D N 2.360 122.693 120.400 -0.111 0.000 2.513 314 D HA 0.239 4.912 4.640 0.054 0.000 0.222 314 D C 0.313 175.873 176.300 -1.232 0.000 1.210 314 D CA 0.550 54.305 54.000 -0.409 0.000 0.825 314 D CB 1.494 42.199 40.800 -0.157 0.000 1.037 314 D HN 0.717 nan 8.370 nan 0.000 0.506 315 S N -1.225 113.858 115.700 -1.028 0.000 2.597 315 S HA 0.181 4.683 4.470 0.054 0.000 0.274 315 S C 0.481 175.015 174.600 -0.109 0.000 1.132 315 S CA -0.720 57.025 58.200 -0.758 0.000 0.835 315 S CB 1.818 64.790 63.200 -0.380 0.000 1.092 315 S HN -0.151 nan 8.310 nan 0.000 0.457 316 E N 1.034 121.343 120.200 0.182 0.000 2.110 316 E HA -0.144 4.239 4.350 0.054 0.000 0.193 316 E C 1.688 178.594 176.600 0.510 0.000 0.988 316 E CA 1.206 57.858 56.400 0.420 0.000 0.804 316 E CB -0.141 29.900 29.700 0.569 0.000 0.745 316 E HN 0.671 nan 8.360 nan 0.000 0.458 317 K N 0.958 121.466 120.400 0.180 0.000 2.103 317 K HA -0.213 4.139 4.320 0.054 0.000 0.207 317 K C 1.531 178.236 176.600 0.175 0.000 1.048 317 K CA 1.598 57.929 56.287 0.072 0.000 0.930 317 K CB 0.082 32.307 32.500 -0.458 0.000 0.716 317 K HN 0.015 nan 8.250 nan 0.000 0.444 318 D N 0.860 121.296 120.400 0.060 0.000 2.133 318 D HA -0.198 4.474 4.640 0.054 0.000 0.195 318 D C 1.873 178.273 176.300 0.168 0.000 0.997 318 D CA 1.413 55.414 54.000 0.002 0.000 0.840 318 D CB -0.157 40.660 40.800 0.027 0.000 0.947 318 D HN 0.343 nan 8.370 nan 0.000 0.452 319 I N -0.086 120.673 120.570 0.315 0.000 2.286 319 I HA -0.249 3.954 4.170 0.054 0.000 0.248 319 I C 2.161 178.391 176.117 0.189 0.000 1.115 319 I CA 0.710 62.181 61.300 0.284 0.000 1.392 319 I CB -0.301 37.792 38.000 0.154 0.000 1.065 319 I HN -0.110 nan 8.210 nan 0.000 0.418 320 F N 1.303 121.379 119.950 0.211 0.000 2.146 320 F HA -0.201 4.356 4.527 0.049 0.000 0.298 320 F C 2.300 178.197 175.800 0.161 0.000 1.096 320 F CA 1.416 59.574 58.000 0.264 0.000 1.275 320 F CB -0.496 38.731 39.000 0.379 0.000 1.008 320 F HN 0.095 nan 8.300 nan 0.000 0.480 321 D N -0.745 119.797 120.400 0.236 0.000 2.097 321 D HA -0.213 4.460 4.640 0.054 0.000 0.195 321 D C 2.140 178.413 176.300 -0.045 0.000 0.989 321 D CA 1.485 55.512 54.000 0.045 0.000 0.827 321 D CB -0.835 39.895 40.800 -0.117 0.000 0.966 321 D HN 0.248 nan 8.370 nan 0.000 0.456 322 Y N 0.998 121.222 120.300 -0.125 0.000 2.298 322 Y HA -0.138 4.442 4.550 0.049 0.000 0.287 322 Y C 2.188 177.716 175.900 -0.619 0.000 1.164 322 Y CA 0.811 58.667 58.100 -0.406 0.000 1.229 322 Y CB -0.530 37.580 38.460 -0.583 0.000 0.977 322 Y HN 0.143 nan 8.280 nan 0.000 0.538 323 I N -2.665 117.776 120.570 -0.214 0.000 3.914 323 I HA 0.231 4.434 4.170 0.054 0.000 0.333 323 I C -0.144 176.011 176.117 0.062 0.000 1.449 323 I CA -0.198 60.971 61.300 -0.220 0.000 1.135 323 I CB -0.325 37.493 38.000 -0.303 0.000 1.073 323 I HN -0.037 nan 8.210 nan 0.000 0.401 324 Q N 0.873 120.769 119.800 0.160 0.000 2.454 324 Q HA -0.198 4.175 4.340 0.054 0.000 0.341 324 Q C -1.506 174.813 176.000 0.531 0.000 1.437 324 Q CA 0.665 56.636 55.803 0.280 0.000 0.935 324 Q CB -1.115 27.760 28.738 0.229 0.000 1.164 324 Q HN 0.712 nan 8.270 nan 0.000 0.373 325 W N 1.205 122.643 121.300 0.230 0.000 3.129 325 W HA 0.372 5.056 4.660 0.040 0.000 0.333 325 W C -0.388 176.304 176.519 0.287 0.000 1.141 325 W CA -1.206 56.276 57.345 0.228 0.000 1.224 325 W CB 1.241 30.838 29.460 0.229 0.000 1.393 325 W HN 0.019 nan 8.180 nan 0.000 0.499 326 K N 4.118 124.645 120.400 0.212 0.000 2.402 326 K HA -0.005 4.347 4.320 0.054 0.000 0.285 326 K C -0.134 176.500 176.600 0.057 0.000 1.054 326 K CA -0.343 56.004 56.287 0.100 0.000 1.001 326 K CB 0.228 32.707 32.500 -0.035 0.000 0.946 326 K HN 0.504 nan 8.250 nan 0.000 0.473 327 Y N 4.252 124.436 120.300 -0.193 0.000 2.895 327 Y HA -0.152 4.429 4.550 0.051 0.000 0.334 327 Y C -0.469 175.072 175.900 -0.597 0.000 1.261 327 Y CA 0.822 58.424 58.100 -0.829 0.000 1.560 327 Y CB 0.442 38.533 38.460 -0.615 0.000 1.253 327 Y HN 0.507 nan 8.280 nan 0.000 0.582 328 R N 4.995 124.678 120.500 -1.362 0.000 2.480 328 R HA 0.245 4.617 4.340 0.054 0.000 0.306 328 R C -0.526 175.148 176.300 -1.042 0.000 0.958 328 R CA -1.028 54.589 56.100 -0.806 0.000 0.861 328 R CB 1.330 31.431 30.300 -0.333 0.000 1.171 328 R HN 0.625 nan 8.270 nan 0.000 0.445 329 E N 2.984 122.767 120.200 -0.695 0.000 2.418 329 E HA -0.015 4.368 4.350 0.054 0.000 0.261 329 E C -1.610 174.778 176.600 -0.354 0.000 1.070 329 E CA -1.480 54.640 56.400 -0.467 0.000 0.931 329 E CB 0.609 30.176 29.700 -0.222 0.000 0.954 329 E HN 0.324 nan 8.360 nan 0.000 0.439 330 P HA -0.211 nan 4.420 nan 0.000 0.219 330 P C 0.972 178.146 177.300 -0.211 0.000 1.144 330 P CA 1.782 64.758 63.100 -0.207 0.000 0.806 330 P CB 0.150 31.784 31.700 -0.110 0.000 0.771 331 K N -1.492 118.794 120.400 -0.189 0.000 2.366 331 K HA -0.004 4.348 4.320 0.054 0.000 0.198 331 K C 0.414 176.913 176.600 -0.168 0.000 1.044 331 K CA 1.039 57.229 56.287 -0.162 0.000 0.973 331 K CB -0.228 32.191 32.500 -0.135 0.000 0.767 331 K HN 0.116 nan 8.250 nan 0.000 0.475 332 D N 1.356 121.629 120.400 -0.211 0.000 2.463 332 D HA 0.098 4.770 4.640 0.054 0.000 0.224 332 D C 0.621 176.779 176.300 -0.236 0.000 1.174 332 D CA 0.021 53.903 54.000 -0.197 0.000 0.829 332 D CB 0.581 41.263 40.800 -0.197 0.000 0.993 332 D HN 0.241 nan 8.370 nan 0.000 0.497 333 R N -0.214 120.093 120.500 -0.322 0.000 2.437 333 R HA 0.160 4.532 4.340 0.054 0.000 0.257 333 R C 0.426 176.586 176.300 -0.234 0.000 0.927 333 R CA -0.080 55.717 56.100 -0.506 0.000 1.078 333 R CB 0.598 30.264 30.300 -1.057 0.000 1.161 333 R HN -0.157 nan 8.270 nan 0.000 0.529 334 S N 2.374 117.988 115.700 -0.144 0.000 4.051 334 S HA 0.055 4.558 4.470 0.054 0.000 0.215 334 S C -0.044 174.546 174.600 -0.016 0.000 1.289 334 S CA 0.311 58.470 58.200 -0.067 0.000 0.907 334 S CB -0.261 62.900 63.200 -0.065 0.000 1.603 334 S HN 0.208 nan 8.310 nan 0.000 0.453 335 E N 0.000 120.221 120.200 0.034 0.000 2.725 335 E HA 0.000 4.383 4.350 0.054 0.000 0.291 335 E CA 0.000 56.436 56.400 0.059 0.000 0.976 335 E CB 0.000 29.775 29.700 0.125 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440