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 1lga_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcANGKTVG DASccAWFDV LDDIQANMFH GGQcGAEAHE SIRLVFHDSI DATA SEQUENCE AISPAMEAKG KFGGGGADGS IMIFDTIETA FHPNIGLDEV VAMQKPFVQK DATA SEQUENCE HGVTPGDFIA FAGAVALSNc PGAPQMNFFT GRKPATQPAP DGLVPEPFHT DATA SEQUENCE VDQIIARVND AGEFDELELV WMLSAHSVAA VNDVDPTVQG LPFDSTPGIF DATA SEQUENCE DSQFFVETQF RGTLFPGSGG NQGEVESGMA GEIRIQTDHT LARDSRTAcE DATA SEQUENCE WQSFVGNQSK LVDDFQFIFL ALTQLGQDPN AMTDcSDVIP LSKPIPGNGP DATA SEQUENCE FSFFPPGKSH SDIEQAcAET PFPSLVTLPG PATSVARIPP HKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 T N 2.206 116.789 114.554 0.048 0.000 2.744 2 T HA 0.464 4.812 4.350 -0.004 0.000 0.291 2 T C 0.516 175.245 174.700 0.048 0.000 0.957 2 T CA -0.173 61.952 62.100 0.041 0.000 1.002 2 T CB 0.180 69.061 68.868 0.021 0.000 0.919 2 T HN 0.769 nan 8.240 nan 0.000 0.468 3 c N 1.976 120.611 118.600 0.058 0.000 2.553 3 c HA 0.488 5.056 4.570 -0.004 0.000 0.345 3 c C 2.475 176.574 174.090 0.014 0.000 1.369 3 c CA -0.370 56.000 56.329 0.067 0.000 2.447 3 c CB -0.114 42.472 42.510 0.127 0.000 2.358 3 c HN 1.075 nan 8.230 nan 0.000 0.676 4 A N 1.720 124.553 122.820 0.021 0.000 1.978 4 A HA -0.168 4.149 4.320 -0.004 0.000 0.220 4 A C 1.734 179.302 177.584 -0.027 0.000 1.170 4 A CA 2.204 54.244 52.037 0.004 0.000 0.636 4 A CB -0.699 18.312 19.000 0.018 0.000 0.810 4 A HN 0.973 nan 8.150 nan 0.000 0.448 5 N N -1.213 117.445 118.700 -0.070 0.000 2.461 5 N HA 0.250 4.988 4.740 -0.004 0.000 0.188 5 N C 1.026 176.461 175.510 -0.125 0.000 1.134 5 N CA 1.200 54.180 53.050 -0.117 0.000 0.878 5 N CB -0.353 38.008 38.487 -0.211 0.000 0.972 5 N HN 0.765 nan 8.380 nan 0.000 0.456 6 G N -0.590 108.155 108.800 -0.091 0.000 2.199 6 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.254 6 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.254 6 G C -0.179 174.672 174.900 -0.082 0.000 0.982 6 G CA 0.226 45.285 45.100 -0.069 0.000 0.632 6 G HN 0.478 nan 8.290 nan 0.000 0.529 7 K N 1.187 121.496 120.400 -0.152 0.000 2.174 7 K HA 0.518 4.836 4.320 -0.004 0.000 0.275 7 K C -0.075 176.526 176.600 0.003 0.000 1.015 7 K CA -0.060 56.153 56.287 -0.124 0.000 0.933 7 K CB 1.020 33.316 32.500 -0.341 0.000 1.025 7 K HN 0.123 nan 8.250 nan 0.000 0.463 8 T N 1.629 116.219 114.554 0.059 0.000 2.875 8 T HA 0.421 4.769 4.350 -0.004 0.000 0.284 8 T C -0.124 174.660 174.700 0.140 0.000 0.995 8 T CA -0.813 61.340 62.100 0.088 0.000 1.060 8 T CB 1.127 70.028 68.868 0.055 0.000 0.967 8 T HN 0.455 nan 8.240 nan 0.000 0.476 9 V N -0.199 119.793 119.914 0.130 0.000 3.160 9 V HA 0.925 5.043 4.120 -0.004 0.000 0.310 9 V C 0.972 177.106 176.094 0.067 0.000 1.181 9 V CA -0.575 61.795 62.300 0.116 0.000 1.047 9 V CB 1.326 33.240 31.823 0.152 0.000 1.068 9 V HN 0.780 nan 8.190 nan 0.000 0.441 10 G N -0.234 108.588 108.800 0.037 0.000 2.454 10 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.214 10 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.214 10 G C 0.286 175.200 174.900 0.023 0.000 1.217 10 G CA 1.114 46.225 45.100 0.018 0.000 0.799 10 G HN 0.834 nan 8.290 nan 0.000 0.538 11 D N -0.087 120.324 120.400 0.018 0.000 2.217 11 D HA 0.514 5.152 4.640 -0.004 0.000 0.243 11 D C 1.287 177.620 176.300 0.055 0.000 1.054 11 D CA -0.072 53.945 54.000 0.028 0.000 0.838 11 D CB 1.913 42.719 40.800 0.010 0.000 1.162 11 D HN 0.063 nan 8.370 nan 0.000 0.472 12 A N 2.745 125.601 122.820 0.061 0.000 2.070 12 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 12 A C 2.024 179.661 177.584 0.088 0.000 1.159 12 A CA 1.903 53.986 52.037 0.077 0.000 0.656 12 A CB -0.457 18.580 19.000 0.060 0.000 0.800 12 A HN 0.616 nan 8.150 nan 0.000 0.453 13 S N -1.070 114.679 115.700 0.082 0.000 2.447 13 S HA -0.171 4.297 4.470 -0.004 0.000 0.233 13 S C 1.686 176.389 174.600 0.171 0.000 1.006 13 S CA 1.292 59.553 58.200 0.102 0.000 0.957 13 S CB -1.278 61.978 63.200 0.093 0.000 0.773 13 S HN 0.580 nan 8.310 nan 0.000 0.507 14 c N 0.872 119.567 118.600 0.159 0.000 2.456 14 c HA 0.114 4.682 4.570 -0.004 0.000 0.279 14 c C 2.837 177.042 174.090 0.193 0.000 1.427 14 c CA -0.179 56.274 56.329 0.207 0.000 1.778 14 c CB -2.075 40.470 42.510 0.057 0.000 1.842 14 c HN 0.735 nan 8.230 nan 0.000 0.531 15 c N 1.040 119.753 118.600 0.189 0.000 2.425 15 c HA -0.067 4.501 4.570 -0.004 0.000 0.277 15 c C 3.092 177.316 174.090 0.224 0.000 1.280 15 c CA 1.228 57.726 56.329 0.281 0.000 1.744 15 c CB -1.424 41.222 42.510 0.227 0.000 1.989 15 c HN 0.711 nan 8.230 nan 0.000 0.491 16 A N -0.651 122.211 122.820 0.070 0.000 2.024 16 A HA -0.243 4.075 4.320 -0.004 0.000 0.220 16 A C 1.775 179.212 177.584 -0.246 0.000 1.164 16 A CA 1.407 53.383 52.037 -0.103 0.000 0.643 16 A CB -0.840 18.006 19.000 -0.258 0.000 0.806 16 A HN 0.821 nan 8.150 nan 0.000 0.451 17 W N -1.823 119.356 121.300 -0.201 0.000 2.595 17 W HA 0.072 4.728 4.660 -0.007 0.000 0.257 17 W C 1.580 177.914 176.519 -0.309 0.000 1.267 17 W CA -0.004 57.080 57.345 -0.435 0.000 1.300 17 W CB -0.335 28.787 29.460 -0.564 0.000 1.120 17 W HN 0.343 nan 8.180 nan 0.000 0.618 18 F N 0.924 120.955 119.950 0.135 0.000 2.134 18 F HA -0.232 4.288 4.527 -0.012 0.000 0.299 18 F C 2.063 177.916 175.800 0.088 0.000 1.097 18 F CA 1.464 59.541 58.000 0.128 0.000 1.264 18 F CB -0.919 38.140 39.000 0.099 0.000 1.001 18 F HN -0.137 nan 8.300 nan 0.000 0.479 19 D N -0.219 120.301 120.400 0.199 0.000 2.117 19 D HA -0.117 4.521 4.640 -0.004 0.000 0.198 19 D C 2.554 178.890 176.300 0.060 0.000 0.982 19 D CA 1.172 55.255 54.000 0.139 0.000 0.828 19 D CB -0.749 40.123 40.800 0.120 0.000 0.967 19 D HN 0.124 nan 8.370 nan 0.000 0.464 20 V N 1.507 121.306 119.914 -0.191 0.000 2.332 20 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 20 V C 2.523 178.708 176.094 0.152 0.000 1.055 20 V CA 1.106 63.222 62.300 -0.307 0.000 1.038 20 V CB -0.519 31.009 31.823 -0.491 0.000 0.651 20 V HN 0.116 nan 8.190 nan 0.000 0.450 21 L N 0.536 121.942 121.223 0.306 0.000 2.012 21 L HA -0.199 4.138 4.340 -0.004 0.000 0.210 21 L C 2.157 179.168 176.870 0.235 0.000 1.073 21 L CA 2.204 57.283 54.840 0.400 0.000 0.748 21 L CB -0.980 41.334 42.059 0.427 0.000 0.891 21 L HN 0.326 nan 8.230 nan 0.000 0.431 22 D N -0.688 119.845 120.400 0.222 0.000 2.144 22 D HA -0.194 4.443 4.640 -0.004 0.000 0.200 22 D C 1.761 178.168 176.300 0.178 0.000 0.978 22 D CA 1.428 55.537 54.000 0.181 0.000 0.833 22 D CB -0.187 40.714 40.800 0.169 0.000 0.961 22 D HN 0.478 nan 8.370 nan 0.000 0.470 23 D N 0.997 121.530 120.400 0.221 0.000 2.097 23 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 23 D C 2.309 178.745 176.300 0.226 0.000 0.984 23 D CA 0.694 54.871 54.000 0.296 0.000 0.826 23 D CB -0.091 41.003 40.800 0.490 0.000 0.973 23 D HN 0.387 nan 8.370 nan 0.000 0.460 24 I N -1.875 118.722 120.570 0.045 0.000 2.617 24 I HA -0.064 4.104 4.170 -0.004 0.000 0.256 24 I C 1.887 177.870 176.117 -0.222 0.000 1.167 24 I CA 0.475 61.583 61.300 -0.321 0.000 1.469 24 I CB -0.318 37.371 38.000 -0.518 0.000 1.098 24 I HN -0.139 nan 8.210 nan 0.000 0.436 25 Q N 1.841 121.649 119.800 0.012 0.000 2.124 25 Q HA -0.115 4.222 4.340 -0.004 0.000 0.202 25 Q C 2.448 178.519 176.000 0.119 0.000 0.977 25 Q CA 2.191 58.067 55.803 0.123 0.000 0.850 25 Q CB -0.238 28.581 28.738 0.135 0.000 0.901 25 Q HN 0.740 nan 8.270 nan 0.000 0.429 26 A N 0.965 123.852 122.820 0.112 0.000 1.878 26 A HA -0.058 4.260 4.320 -0.004 0.000 0.213 26 A C 1.670 179.349 177.584 0.158 0.000 1.192 26 A CA 1.002 53.118 52.037 0.133 0.000 0.619 26 A CB -0.090 18.986 19.000 0.127 0.000 0.837 26 A HN 0.269 nan 8.150 nan 0.000 0.446 27 N N -1.781 117.025 118.700 0.178 0.000 2.299 27 N HA 0.176 4.914 4.740 -0.004 0.000 0.187 27 N C 1.170 176.846 175.510 0.277 0.000 1.099 27 N CA 0.626 53.836 53.050 0.267 0.000 0.867 27 N CB 0.759 39.478 38.487 0.386 0.000 0.974 27 N HN 0.597 nan 8.380 nan 0.000 0.477 28 M N -1.465 118.123 119.600 -0.021 0.000 2.532 28 M HA 0.219 4.697 4.480 -0.004 0.000 0.244 28 M C -0.240 175.866 176.300 -0.323 0.000 1.390 28 M CA 0.426 55.578 55.300 -0.247 0.000 1.132 28 M CB 0.520 32.663 32.600 -0.762 0.000 1.466 28 M HN -0.201 nan 8.290 nan 0.000 0.550 29 F N 0.720 120.625 119.950 -0.074 0.000 2.660 29 F HA 0.266 4.794 4.527 0.002 0.000 0.302 29 F C -0.055 175.701 175.800 -0.073 0.000 1.103 29 F CA -0.396 57.505 58.000 -0.164 0.000 1.340 29 F CB -0.899 38.016 39.000 -0.140 0.000 1.048 29 F HN 0.214 nan 8.300 nan 0.000 0.551 30 H N -0.307 118.846 119.070 0.139 0.000 2.692 30 H HA -0.092 4.460 4.556 -0.007 0.000 0.316 30 H C 1.523 176.904 175.328 0.089 0.000 1.176 30 H CA 0.141 56.249 56.048 0.101 0.000 1.142 30 H CB -1.709 28.105 29.762 0.087 0.000 1.475 30 H HN 0.487 nan 8.280 nan 0.000 0.423 31 G N -1.377 107.543 108.800 0.199 0.000 2.204 31 G HA2 0.176 4.134 3.960 -0.004 0.000 0.244 31 G HA3 0.176 4.134 3.960 -0.004 0.000 0.244 31 G C 1.052 176.018 174.900 0.111 0.000 1.062 31 G CA 0.972 46.152 45.100 0.133 0.000 0.798 31 G HN 1.802 nan 8.290 nan 0.000 0.496 32 G N -1.350 107.533 108.800 0.138 0.000 2.272 32 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.280 32 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.280 32 G C 0.223 175.120 174.900 -0.005 0.000 1.067 32 G CA 0.983 46.127 45.100 0.074 0.000 0.902 32 G HN 1.163 nan 8.290 nan 0.000 0.500 33 Q N -1.391 118.410 119.800 0.001 0.000 2.221 33 Q HA 0.500 4.837 4.340 -0.004 0.000 0.242 33 Q C 0.479 176.371 176.000 -0.179 0.000 0.940 33 Q CA -0.433 55.336 55.803 -0.057 0.000 0.896 33 Q CB 2.034 30.764 28.738 -0.013 0.000 1.226 33 Q HN 0.470 nan 8.270 nan 0.000 0.463 34 c N 2.505 121.006 118.600 -0.165 0.000 2.478 34 c HA 0.629 5.196 4.570 -0.004 0.000 0.471 34 c C 0.515 174.435 174.090 -0.284 0.000 1.146 34 c CA -0.259 55.946 56.329 -0.208 0.000 1.532 34 c CB -1.779 40.684 42.510 -0.078 0.000 1.622 34 c HN 0.841 nan 8.230 nan 0.000 0.568 35 G N 1.188 109.727 108.800 -0.435 0.000 3.257 35 G HA2 0.549 4.506 3.960 -0.004 0.000 0.205 35 G HA3 0.549 4.506 3.960 -0.004 0.000 0.205 35 G C 0.998 175.461 174.900 -0.728 0.000 1.234 35 G CA 0.347 45.148 45.100 -0.500 0.000 0.918 35 G HN 0.629 nan 8.290 nan 0.000 0.602 36 A N -0.454 122.171 122.820 -0.325 0.000 1.917 36 A HA -0.045 4.272 4.320 -0.004 0.000 0.219 36 A C 2.069 179.598 177.584 -0.092 0.000 1.182 36 A CA 2.547 54.497 52.037 -0.146 0.000 0.633 36 A CB -0.552 18.457 19.000 0.015 0.000 0.819 36 A HN 0.550 nan 8.150 nan 0.000 0.448 37 E N -0.227 119.927 120.200 -0.078 0.000 2.112 37 E HA 0.139 4.486 4.350 -0.004 0.000 0.190 37 E C 2.216 178.897 176.600 0.135 0.000 0.979 37 E CA 1.029 57.444 56.400 0.026 0.000 0.814 37 E CB -0.441 29.274 29.700 0.024 0.000 0.762 37 E HN 0.567 nan 8.360 nan 0.000 0.460 38 A N 0.604 123.379 122.820 -0.075 0.000 1.902 38 A HA -0.245 4.073 4.320 -0.004 0.000 0.217 38 A C 1.742 179.275 177.584 -0.085 0.000 1.181 38 A CA 1.797 53.621 52.037 -0.355 0.000 0.623 38 A CB -0.891 17.767 19.000 -0.569 0.000 0.818 38 A HN 0.392 nan 8.150 nan 0.000 0.443 39 H N -0.917 118.114 119.070 -0.064 0.000 2.357 39 H HA -0.079 4.473 4.556 -0.006 0.000 0.301 39 H C 2.166 177.508 175.328 0.023 0.000 1.082 39 H CA 1.200 57.235 56.048 -0.022 0.000 1.342 39 H CB 0.028 29.781 29.762 -0.015 0.000 1.389 39 H HN 0.603 nan 8.280 nan 0.000 0.511 40 E N 0.530 120.818 120.200 0.146 0.000 2.110 40 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 40 E C 2.304 178.971 176.600 0.111 0.000 0.988 40 E CA 1.248 57.709 56.400 0.102 0.000 0.804 40 E CB 0.086 29.818 29.700 0.054 0.000 0.745 40 E HN 0.272 nan 8.360 nan 0.000 0.458 41 S N 0.407 116.183 115.700 0.128 0.000 2.428 41 S HA -0.055 4.413 4.470 -0.004 0.000 0.230 41 S C 1.946 176.638 174.600 0.153 0.000 1.014 41 S CA 0.572 58.858 58.200 0.143 0.000 0.957 41 S CB -0.051 63.273 63.200 0.207 0.000 0.784 41 S HN 0.182 nan 8.310 nan 0.000 0.499 42 I N 1.221 121.878 120.570 0.145 0.000 2.202 42 I HA -0.136 4.031 4.170 -0.004 0.000 0.242 42 I C 2.688 178.966 176.117 0.269 0.000 1.091 42 I CA 1.039 62.466 61.300 0.213 0.000 1.368 42 I CB -0.279 37.809 38.000 0.148 0.000 1.058 42 I HN 0.174 nan 8.210 nan 0.000 0.410 43 R N 0.895 121.533 120.500 0.230 0.000 2.103 43 R HA -0.239 4.098 4.340 -0.004 0.000 0.242 43 R C 2.354 178.849 176.300 0.325 0.000 1.142 43 R CA 1.685 57.956 56.100 0.284 0.000 0.960 43 R CB -0.356 30.056 30.300 0.187 0.000 0.858 43 R HN 0.218 nan 8.270 nan 0.000 0.439 44 L N 0.634 121.982 121.223 0.207 0.000 2.079 44 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 44 L C 2.152 179.155 176.870 0.222 0.000 1.081 44 L CA 1.373 56.324 54.840 0.184 0.000 0.752 44 L CB -0.369 41.774 42.059 0.140 0.000 0.896 44 L HN 0.009 nan 8.230 nan 0.000 0.433 45 V N -0.727 119.320 119.914 0.221 0.000 2.287 45 V HA -0.345 3.772 4.120 -0.004 0.000 0.248 45 V C 2.301 178.487 176.094 0.154 0.000 1.053 45 V CA 2.229 64.615 62.300 0.143 0.000 1.027 45 V CB -0.838 31.042 31.823 0.095 0.000 0.646 45 V HN 0.524 nan 8.190 nan 0.000 0.447 46 F N 0.617 120.628 119.950 0.102 0.000 2.095 46 F HA -0.206 4.319 4.527 -0.004 0.000 0.298 46 F C 2.509 178.334 175.800 0.041 0.000 1.104 46 F CA 2.051 60.081 58.000 0.050 0.000 1.232 46 F CB -0.655 38.392 39.000 0.078 0.000 0.987 46 F HN 0.297 nan 8.300 nan 0.000 0.475 47 H N -1.429 117.614 119.070 -0.046 0.000 2.495 47 H HA -0.098 4.455 4.556 -0.005 0.000 0.287 47 H C 1.549 176.822 175.328 -0.091 0.000 1.033 47 H CA 1.220 57.184 56.048 -0.141 0.000 1.307 47 H CB -0.075 29.701 29.762 0.023 0.000 1.401 47 H HN 0.350 nan 8.280 nan 0.000 0.555 48 D N 0.379 120.827 120.400 0.080 0.000 2.106 48 D HA -0.093 4.545 4.640 -0.004 0.000 0.203 48 D C 2.217 178.509 176.300 -0.014 0.000 0.977 48 D CA 1.245 55.279 54.000 0.057 0.000 0.844 48 D CB 0.096 40.946 40.800 0.085 0.000 1.002 48 D HN 0.024 nan 8.370 nan 0.000 0.461 49 S N -0.101 115.570 115.700 -0.048 0.000 2.359 49 S HA -0.157 4.310 4.470 -0.004 0.000 0.224 49 S C 1.943 176.478 174.600 -0.107 0.000 1.035 49 S CA 0.747 58.907 58.200 -0.068 0.000 1.018 49 S CB -0.336 62.826 63.200 -0.063 0.000 0.876 49 S HN 0.295 nan 8.310 nan 0.000 0.448 50 I N 1.633 122.055 120.570 -0.247 0.000 3.176 50 I HA 0.072 4.240 4.170 -0.004 0.000 0.275 50 I C 1.073 177.084 176.117 -0.177 0.000 1.298 50 I CA -0.062 61.092 61.300 -0.245 0.000 1.445 50 I CB -0.494 37.134 38.000 -0.621 0.000 1.075 50 I HN 0.169 nan 8.210 nan 0.000 0.482 51 A N 1.711 124.440 122.820 -0.152 0.000 3.037 51 A HA 0.458 4.775 4.320 -0.004 0.000 0.272 51 A C 0.087 177.599 177.584 -0.120 0.000 1.723 51 A CA -0.091 51.883 52.037 -0.104 0.000 1.413 51 A CB -0.793 18.186 19.000 -0.035 0.000 1.112 51 A HN 0.341 nan 8.150 nan 0.000 0.606 52 I N 0.309 120.802 120.570 -0.128 0.000 2.752 52 I HA 0.551 4.719 4.170 -0.004 0.000 0.295 52 I C -0.862 175.174 176.117 -0.136 0.000 1.219 52 I CA -0.260 60.947 61.300 -0.155 0.000 1.030 52 I CB 2.244 40.174 38.000 -0.117 0.000 1.259 52 I HN 0.176 nan 8.210 nan 0.000 0.423 53 S N 7.518 123.125 115.700 -0.155 0.000 2.423 53 S HA 0.456 4.924 4.470 -0.004 0.000 0.213 53 S C -2.365 172.172 174.600 -0.104 0.000 1.131 53 S CA -0.999 57.132 58.200 -0.116 0.000 1.155 53 S CB 1.060 64.194 63.200 -0.110 0.000 1.202 53 S HN 0.484 nan 8.310 nan 0.000 0.441 54 P HA -0.125 nan 4.420 nan 0.000 0.216 54 P C 1.597 178.862 177.300 -0.058 0.000 1.153 54 P CA 1.819 64.875 63.100 -0.072 0.000 0.858 54 P CB 0.102 31.758 31.700 -0.073 0.000 0.789 55 A N -0.832 121.954 122.820 -0.057 0.000 1.892 55 A HA -0.269 4.049 4.320 -0.004 0.000 0.218 55 A C 2.354 179.914 177.584 -0.040 0.000 1.188 55 A CA 2.511 54.521 52.037 -0.045 0.000 0.631 55 A CB -1.618 17.357 19.000 -0.043 0.000 0.822 55 A HN 0.168 nan 8.150 nan 0.000 0.447 56 M N -1.145 118.425 119.600 -0.049 0.000 2.175 56 M HA -0.126 4.352 4.480 -0.004 0.000 0.264 56 M C 1.884 178.167 176.300 -0.030 0.000 1.063 56 M CA 1.504 56.778 55.300 -0.043 0.000 1.119 56 M CB -0.149 32.414 32.600 -0.061 0.000 1.377 56 M HN 0.360 nan 8.290 nan 0.000 0.415 57 E N 0.367 120.544 120.200 -0.039 0.000 2.085 57 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 57 E C 1.896 178.494 176.600 -0.003 0.000 0.994 57 E CA 1.590 57.981 56.400 -0.015 0.000 0.801 57 E CB -0.467 29.218 29.700 -0.024 0.000 0.743 57 E HN 0.621 nan 8.360 nan 0.000 0.453 58 A N 0.615 123.426 122.820 -0.014 0.000 2.168 58 A HA -0.118 4.200 4.320 -0.004 0.000 0.215 58 A C 1.754 179.334 177.584 -0.007 0.000 1.152 58 A CA 1.056 53.086 52.037 -0.011 0.000 0.716 58 A CB 0.108 19.098 19.000 -0.018 0.000 0.794 58 A HN 0.000 nan 8.150 nan 0.000 0.465 59 K N -2.079 118.317 120.400 -0.006 0.000 2.639 59 K HA 0.174 4.491 4.320 -0.004 0.000 0.242 59 K C 1.292 177.894 176.600 0.003 0.000 1.386 59 K CA 0.792 57.077 56.287 -0.004 0.000 0.780 59 K CB -0.672 31.822 32.500 -0.010 0.000 1.790 59 K HN 0.145 nan 8.250 nan 0.000 0.369 60 G N 3.008 111.810 108.800 0.004 0.000 3.782 60 G HA2 0.108 4.066 3.960 -0.004 0.000 0.288 60 G HA3 0.108 4.066 3.960 -0.004 0.000 0.288 60 G C 0.081 175.000 174.900 0.032 0.000 1.300 60 G CA -0.238 44.870 45.100 0.013 0.000 1.261 60 G HN 0.057 nan 8.290 nan 0.000 0.591 61 K N -0.060 120.361 120.400 0.035 0.000 1.749 61 K HA -0.318 3.999 4.320 -0.004 0.000 0.124 61 K C 0.534 177.194 176.600 0.100 0.000 0.981 61 K CA 0.981 57.307 56.287 0.064 0.000 0.341 61 K CB -1.508 31.037 32.500 0.075 0.000 0.657 61 K HN 0.374 nan 8.250 nan 0.000 0.879 62 F N 2.749 122.689 119.950 -0.017 0.000 2.474 62 F HA 0.142 4.667 4.527 -0.004 0.000 0.375 62 F C 1.527 177.317 175.800 -0.016 0.000 1.090 62 F CA 0.663 58.654 58.000 -0.016 0.000 1.044 62 F CB -0.104 38.885 39.000 -0.020 0.000 1.018 62 F HN 0.374 nan 8.300 nan 0.000 0.560 63 G N 3.636 112.226 108.800 -0.350 0.000 3.088 63 G HA2 0.410 4.367 3.960 -0.004 0.000 0.212 63 G HA3 0.410 4.367 3.960 -0.004 0.000 0.212 63 G C 0.657 175.211 174.900 -0.576 0.000 1.173 63 G CA 0.325 45.219 45.100 -0.343 0.000 0.779 63 G HN 1.292 nan 8.290 nan 0.000 0.540 64 G N -1.928 106.090 108.800 -1.305 0.000 2.663 64 G HA2 0.350 4.308 3.960 -0.004 0.000 0.686 64 G HA3 0.350 4.308 3.960 -0.004 0.000 0.686 64 G C 0.435 174.923 174.900 -0.686 0.000 1.288 64 G CA -0.281 44.247 45.100 -0.953 0.000 0.836 64 G HN 1.026 nan 8.290 nan 0.000 0.584 65 G N -0.422 108.233 108.800 -0.243 0.000 3.735 65 G HA2 0.704 4.662 3.960 -0.004 0.000 0.283 65 G HA3 0.704 4.662 3.960 -0.004 0.000 0.283 65 G C 1.461 176.341 174.900 -0.033 0.000 1.007 65 G CA 1.591 46.650 45.100 -0.069 0.000 0.821 65 G HN 2.601 nan 8.290 nan 0.000 0.505 66 G N 0.610 109.373 108.800 -0.061 0.000 2.556 66 G HA2 0.106 4.063 3.960 -0.004 0.000 0.283 66 G HA3 0.106 4.063 3.960 -0.004 0.000 0.283 66 G C 0.882 175.782 174.900 0.000 0.000 1.177 66 G CA 0.179 45.256 45.100 -0.038 0.000 0.978 66 G HN 1.472 nan 8.290 nan 0.000 0.554 67 A N 1.231 124.050 122.820 -0.002 0.000 3.026 67 A HA 0.509 4.827 4.320 -0.004 0.000 0.272 67 A C 0.972 178.585 177.584 0.048 0.000 1.782 67 A CA 1.301 53.346 52.037 0.014 0.000 1.451 67 A CB -0.627 18.362 19.000 -0.018 0.000 1.081 67 A HN 1.123 nan 8.150 nan 0.000 0.611 68 D N -0.570 119.877 120.400 0.078 0.000 2.500 68 D HA 0.231 4.868 4.640 -0.004 0.000 0.217 68 D C 0.984 177.362 176.300 0.130 0.000 1.159 68 D CA 0.471 54.536 54.000 0.108 0.000 0.828 68 D CB -0.449 40.430 40.800 0.132 0.000 1.039 68 D HN 0.835 nan 8.370 nan 0.000 0.512 69 G N 0.957 109.834 108.800 0.130 0.000 2.155 69 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.257 69 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.257 69 G C 1.215 176.193 174.900 0.131 0.000 0.983 69 G CA 0.977 46.158 45.100 0.134 0.000 0.676 69 G HN 0.654 nan 8.290 nan 0.000 0.528 70 S N -0.503 115.306 115.700 0.181 0.000 2.399 70 S HA 0.040 4.507 4.470 -0.004 0.000 0.231 70 S C 2.196 176.943 174.600 0.246 0.000 1.022 70 S CA 1.265 59.640 58.200 0.292 0.000 0.983 70 S CB -0.115 63.294 63.200 0.347 0.000 0.803 70 S HN 0.885 nan 8.310 nan 0.000 0.480 71 I N 0.219 120.884 120.570 0.159 0.000 2.676 71 I HA -0.014 4.153 4.170 -0.004 0.000 0.259 71 I C 2.310 178.474 176.117 0.078 0.000 1.194 71 I CA 1.027 62.393 61.300 0.111 0.000 1.473 71 I CB -0.071 37.990 38.000 0.101 0.000 1.096 71 I HN 0.408 nan 8.210 nan 0.000 0.443 72 M N 0.162 119.805 119.600 0.072 0.000 2.398 72 M HA -0.025 4.452 4.480 -0.004 0.000 0.261 72 M C 2.116 178.390 176.300 -0.044 0.000 1.125 72 M CA 1.517 56.838 55.300 0.035 0.000 1.183 72 M CB -0.025 32.614 32.600 0.064 0.000 1.322 72 M HN 0.092 nan 8.290 nan 0.000 0.467 73 I N 0.206 120.705 120.570 -0.119 0.000 2.194 73 I HA -0.264 3.903 4.170 -0.004 0.000 0.246 73 I C 0.276 176.045 176.117 -0.580 0.000 1.093 73 I CA 1.432 62.489 61.300 -0.406 0.000 1.355 73 I CB -0.181 37.459 38.000 -0.599 0.000 1.046 73 I HN 0.231 nan 8.210 nan 0.000 0.413 74 F N 1.035 120.996 119.950 0.019 0.000 2.739 74 F HA 0.131 4.656 4.527 -0.004 0.000 0.345 74 F C 1.228 177.005 175.800 -0.037 0.000 1.373 74 F CA -0.944 57.056 58.000 -0.000 0.000 1.160 74 F CB -0.236 38.773 39.000 0.016 0.000 1.137 74 F HN 0.054 nan 8.300 nan 0.000 0.524 75 D N -1.602 118.833 120.400 0.059 0.000 2.178 75 D HA -0.141 4.497 4.640 -0.004 0.000 0.202 75 D C 1.558 177.853 176.300 -0.007 0.000 0.974 75 D CA 1.352 55.361 54.000 0.015 0.000 0.841 75 D CB -0.591 40.212 40.800 0.005 0.000 0.953 75 D HN 0.236 nan 8.370 nan 0.000 0.478 76 T N 1.168 115.733 114.554 0.018 0.000 2.746 76 T HA -0.027 4.321 4.350 -0.004 0.000 0.267 76 T C 2.258 176.945 174.700 -0.020 0.000 1.039 76 T CA 0.904 63.011 62.100 0.011 0.000 1.142 76 T CB -0.126 68.764 68.868 0.036 0.000 0.866 76 T HN 0.189 nan 8.240 nan 0.000 0.444 77 I N 0.813 121.376 120.570 -0.011 0.000 2.141 77 I HA -0.102 4.066 4.170 -0.004 0.000 0.236 77 I C 2.769 178.603 176.117 -0.472 0.000 1.071 77 I CA 1.342 62.586 61.300 -0.094 0.000 1.345 77 I CB -0.310 37.695 38.000 0.010 0.000 1.066 77 I HN 0.222 nan 8.210 nan 0.000 0.406 78 E N 0.293 120.180 120.200 -0.521 0.000 2.106 78 E HA -0.194 4.154 4.350 -0.004 0.000 0.192 78 E C 2.023 178.226 176.600 -0.662 0.000 0.984 78 E CA 1.916 57.750 56.400 -0.943 0.000 0.806 78 E CB -0.173 29.332 29.700 -0.325 0.000 0.750 78 E HN 0.574 nan 8.360 nan 0.000 0.458 79 T N -1.692 112.697 114.554 -0.274 0.000 3.160 79 T HA 0.188 4.536 4.350 -0.004 0.000 0.257 79 T C 1.614 176.273 174.700 -0.068 0.000 1.147 79 T CA 0.572 62.603 62.100 -0.115 0.000 1.064 79 T CB 0.266 69.107 68.868 -0.046 0.000 0.949 79 T HN 0.086 nan 8.240 nan 0.000 0.526 80 A N 0.502 123.249 122.820 -0.122 0.000 2.218 80 A HA 0.432 4.749 4.320 -0.004 0.000 0.209 80 A C 0.255 177.969 177.584 0.215 0.000 1.168 80 A CA -0.398 51.663 52.037 0.041 0.000 0.804 80 A CB -0.451 18.582 19.000 0.056 0.000 0.834 80 A HN 0.455 nan 8.150 nan 0.000 0.482 81 F N 0.072 120.087 119.950 0.109 0.000 2.495 81 F HA 0.144 4.669 4.527 -0.004 0.000 0.365 81 F C 1.708 177.596 175.800 0.147 0.000 1.090 81 F CA -0.855 57.222 58.000 0.128 0.000 1.235 81 F CB -0.094 38.973 39.000 0.112 0.000 1.119 81 F HN 0.371 nan 8.300 nan 0.000 0.562 82 H N 5.347 124.589 119.070 0.286 0.000 2.352 82 H HA -0.084 4.471 4.556 -0.003 0.000 0.299 82 H C -0.866 174.584 175.328 0.204 0.000 1.097 82 H CA 1.799 57.974 56.048 0.212 0.000 1.311 82 H CB -0.579 29.303 29.762 0.199 0.000 1.377 82 H HN 0.298 nan 8.280 nan 0.000 0.504 83 P HA -0.079 nan 4.420 nan 0.000 0.228 83 P C 0.447 177.856 177.300 0.181 0.000 1.151 83 P CA 1.059 64.208 63.100 0.081 0.000 0.770 83 P CB -0.027 31.738 31.700 0.108 0.000 0.786 84 N N -0.283 118.524 118.700 0.178 0.000 2.251 84 N HA 0.120 4.857 4.740 -0.004 0.000 0.217 84 N C 0.625 176.142 175.510 0.012 0.000 1.124 84 N CA -0.510 52.619 53.050 0.133 0.000 0.843 84 N CB -0.255 38.322 38.487 0.149 0.000 1.024 84 N HN 0.247 nan 8.380 nan 0.000 0.501 85 I N 0.329 120.886 120.570 -0.022 0.000 2.826 85 I HA -0.061 4.107 4.170 -0.004 0.000 0.295 85 I C 1.339 177.442 176.117 -0.023 0.000 1.213 85 I CA 1.149 62.430 61.300 -0.031 0.000 1.436 85 I CB 0.212 38.145 38.000 -0.112 0.000 1.348 85 I HN 0.465 nan 8.210 nan 0.000 0.570 86 G N 5.387 114.188 108.800 0.001 0.000 2.225 86 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.254 86 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.254 86 G C 0.710 175.608 174.900 -0.002 0.000 0.988 86 G CA 0.444 45.548 45.100 0.007 0.000 0.625 86 G HN 0.592 nan 8.290 nan 0.000 0.527 87 L N 1.669 122.875 121.223 -0.028 0.000 2.492 87 L HA 0.122 4.460 4.340 -0.004 0.000 0.223 87 L C 2.617 179.490 176.870 0.004 0.000 1.132 87 L CA 1.041 55.864 54.840 -0.028 0.000 0.850 87 L CB -0.315 41.700 42.059 -0.074 0.000 0.966 87 L HN 0.441 nan 8.230 nan 0.000 0.454 88 D N 0.150 120.558 120.400 0.012 0.000 2.182 88 D HA -0.252 4.385 4.640 -0.004 0.000 0.201 88 D C 1.572 177.897 176.300 0.042 0.000 0.986 88 D CA 1.309 55.323 54.000 0.023 0.000 0.847 88 D CB -0.194 40.621 40.800 0.025 0.000 0.942 88 D HN 0.330 nan 8.370 nan 0.000 0.467 89 E N 0.376 120.609 120.200 0.055 0.000 2.107 89 E HA -0.038 4.309 4.350 -0.004 0.000 0.191 89 E C 2.549 179.192 176.600 0.073 0.000 0.982 89 E CA 0.420 56.874 56.400 0.092 0.000 0.809 89 E CB -0.052 29.727 29.700 0.132 0.000 0.756 89 E HN 0.285 nan 8.360 nan 0.000 0.459 90 V N 1.313 121.249 119.914 0.036 0.000 2.307 90 V HA -0.179 3.938 4.120 -0.004 0.000 0.245 90 V C 2.561 178.677 176.094 0.037 0.000 1.045 90 V CA 1.128 63.430 62.300 0.003 0.000 1.024 90 V CB -0.463 31.368 31.823 0.014 0.000 0.651 90 V HN 0.043 nan 8.190 nan 0.000 0.449 91 V N 0.403 120.347 119.914 0.050 0.000 2.307 91 V HA -0.238 3.880 4.120 -0.004 0.000 0.245 91 V C 2.768 178.900 176.094 0.063 0.000 1.045 91 V CA 1.925 64.264 62.300 0.066 0.000 1.024 91 V CB -1.153 30.699 31.823 0.048 0.000 0.651 91 V HN 0.544 nan 8.190 nan 0.000 0.449 92 A N -0.006 122.848 122.820 0.057 0.000 1.892 92 A HA -0.351 3.967 4.320 -0.004 0.000 0.218 92 A C 2.316 179.950 177.584 0.083 0.000 1.188 92 A CA 2.754 54.827 52.037 0.061 0.000 0.631 92 A CB -0.606 18.438 19.000 0.074 0.000 0.822 92 A HN 0.588 nan 8.150 nan 0.000 0.447 93 M N -0.848 118.812 119.600 0.099 0.000 2.117 93 M HA -0.240 4.237 4.480 -0.004 0.000 0.262 93 M C 2.133 178.563 176.300 0.215 0.000 1.065 93 M CA 2.233 57.609 55.300 0.126 0.000 1.114 93 M CB -0.304 32.256 32.600 -0.066 0.000 1.361 93 M HN 0.520 nan 8.290 nan 0.000 0.408 94 Q N -0.037 119.877 119.800 0.190 0.000 2.187 94 Q HA -0.138 4.200 4.340 -0.004 0.000 0.199 94 Q C 2.051 178.136 176.000 0.142 0.000 0.957 94 Q CA 1.155 57.130 55.803 0.287 0.000 0.857 94 Q CB -0.109 28.833 28.738 0.341 0.000 0.929 94 Q HN 0.566 nan 8.270 nan 0.000 0.453 95 K N 0.544 120.982 120.400 0.062 0.000 2.074 95 K HA -0.170 4.147 4.320 -0.004 0.000 0.209 95 K C -0.924 175.622 176.600 -0.089 0.000 1.048 95 K CA 1.388 57.659 56.287 -0.027 0.000 0.926 95 K CB -0.483 32.008 32.500 -0.015 0.000 0.713 95 K HN 0.082 nan 8.250 nan 0.000 0.444 96 P HA -0.145 nan 4.420 nan 0.000 0.216 96 P C 0.682 177.798 177.300 -0.308 0.000 1.150 96 P CA 1.288 64.241 63.100 -0.245 0.000 0.837 96 P CB 0.007 31.499 31.700 -0.346 0.000 0.786 97 F N -1.354 118.453 119.950 -0.239 0.000 2.259 97 F HA -0.116 4.411 4.527 0.001 0.000 0.298 97 F C 2.259 177.850 175.800 -0.348 0.000 1.088 97 F CA 0.874 58.723 58.000 -0.250 0.000 1.358 97 F CB -1.360 37.442 39.000 -0.330 0.000 1.040 97 F HN -0.269 nan 8.300 nan 0.000 0.505 98 V N -0.324 119.368 119.914 -0.371 0.000 2.358 98 V HA -0.267 3.850 4.120 -0.004 0.000 0.246 98 V C 2.137 178.153 176.094 -0.131 0.000 1.047 98 V CA 1.769 63.900 62.300 -0.282 0.000 1.035 98 V CB -0.719 30.970 31.823 -0.224 0.000 0.658 98 V HN 0.333 nan 8.190 nan 0.000 0.452 99 Q N -0.305 119.411 119.800 -0.138 0.000 2.123 99 Q HA -0.145 4.192 4.340 -0.004 0.000 0.199 99 Q C 2.289 178.212 176.000 -0.129 0.000 0.966 99 Q CA 1.293 57.026 55.803 -0.117 0.000 0.845 99 Q CB -0.109 28.557 28.738 -0.120 0.000 0.907 99 Q HN 0.569 nan 8.270 nan 0.000 0.439 100 K N -0.585 119.709 120.400 -0.176 0.000 2.186 100 K HA -0.022 4.295 4.320 -0.004 0.000 0.202 100 K C 1.697 178.150 176.600 -0.245 0.000 1.052 100 K CA 0.652 56.800 56.287 -0.233 0.000 0.965 100 K CB 0.188 32.489 32.500 -0.331 0.000 0.746 100 K HN 0.272 nan 8.250 nan 0.000 0.457 101 H N -0.369 118.624 119.070 -0.129 0.000 2.551 101 H HA 0.065 4.619 4.556 -0.003 0.000 0.266 101 H C 0.882 176.115 175.328 -0.159 0.000 0.964 101 H CA 0.944 56.904 56.048 -0.146 0.000 1.180 101 H CB 0.533 30.190 29.762 -0.175 0.000 1.408 101 H HN 0.393 nan 8.280 nan 0.000 0.563 102 G N 1.791 110.573 108.800 -0.030 0.000 2.295 102 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.287 102 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.287 102 G C 0.530 175.406 174.900 -0.041 0.000 1.055 102 G CA 0.598 45.673 45.100 -0.041 0.000 0.922 102 G HN 0.409 nan 8.290 nan 0.000 0.503 103 V N -2.554 117.335 119.914 -0.040 0.000 3.096 103 V HA 0.948 5.065 4.120 -0.004 0.000 0.319 103 V C 0.873 177.042 176.094 0.125 0.000 1.082 103 V CA -0.184 62.119 62.300 0.006 0.000 1.022 103 V CB 1.477 33.225 31.823 -0.125 0.000 1.103 103 V HN 1.080 nan 8.190 nan 0.000 0.455 104 T N -0.738 113.944 114.554 0.214 0.000 2.904 104 T HA 0.399 4.747 4.350 -0.004 0.000 0.290 104 T C -1.752 173.089 174.700 0.235 0.000 1.018 104 T CA -1.259 60.947 62.100 0.176 0.000 1.075 104 T CB 0.974 69.941 68.868 0.165 0.000 0.986 104 T HN 0.594 nan 8.240 nan 0.000 0.523 105 P HA -0.052 nan 4.420 nan 0.000 0.216 105 P C 1.831 179.289 177.300 0.263 0.000 1.153 105 P CA 1.397 64.618 63.100 0.201 0.000 0.858 105 P CB -0.362 31.402 31.700 0.108 0.000 0.789 106 G N -0.260 108.668 108.800 0.212 0.000 2.421 106 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.216 106 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.216 106 G C 1.220 176.267 174.900 0.245 0.000 1.171 106 G CA 1.037 46.253 45.100 0.194 0.000 0.775 106 G HN 0.184 nan 8.290 nan 0.000 0.543 107 D N -0.252 120.331 120.400 0.306 0.000 2.144 107 D HA -0.052 4.586 4.640 -0.004 0.000 0.200 107 D C 1.946 178.549 176.300 0.504 0.000 0.978 107 D CA 0.280 54.504 54.000 0.373 0.000 0.833 107 D CB -0.348 40.712 40.800 0.432 0.000 0.961 107 D HN 0.271 nan 8.370 nan 0.000 0.470 108 F N 1.385 121.602 119.950 0.445 0.000 2.102 108 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 108 F C 2.171 178.158 175.800 0.311 0.000 1.105 108 F CA 1.105 59.363 58.000 0.431 0.000 1.239 108 F CB -0.269 38.919 39.000 0.314 0.000 0.991 108 F HN -0.139 nan 8.300 nan 0.000 0.474 109 I N 0.119 120.883 120.570 0.324 0.000 2.151 109 I HA -0.381 3.786 4.170 -0.004 0.000 0.243 109 I C 2.676 178.860 176.117 0.113 0.000 1.080 109 I CA 1.356 62.767 61.300 0.184 0.000 1.339 109 I CB -0.978 37.146 38.000 0.206 0.000 1.039 109 I HN 0.247 nan 8.210 nan 0.000 0.409 110 A N 0.522 123.444 122.820 0.170 0.000 1.908 110 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 110 A C 2.230 179.924 177.584 0.183 0.000 1.181 110 A CA 1.644 53.803 52.037 0.204 0.000 0.627 110 A CB -0.981 18.179 19.000 0.267 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.445 111 F N 0.868 120.709 119.950 -0.182 0.000 2.075 111 F HA -0.045 4.485 4.527 0.005 0.000 0.297 111 F C 2.557 178.068 175.800 -0.482 0.000 1.113 111 F CA 1.203 58.747 58.000 -0.759 0.000 1.218 111 F CB -0.596 37.805 39.000 -0.998 0.000 0.984 111 F HN 0.237 nan 8.300 nan 0.000 0.472 112 A N 0.019 122.574 122.820 -0.442 0.000 1.930 112 A HA 0.001 4.318 4.320 -0.004 0.000 0.217 112 A C 2.472 179.975 177.584 -0.135 0.000 1.175 112 A CA 1.519 53.334 52.037 -0.371 0.000 0.627 112 A CB -1.757 16.965 19.000 -0.464 0.000 0.815 112 A HN 0.504 nan 8.150 nan 0.000 0.443 113 G N -0.494 108.296 108.800 -0.018 0.000 2.408 113 G HA2 0.034 3.992 3.960 -0.004 0.000 0.217 113 G HA3 0.034 3.992 3.960 -0.004 0.000 0.217 113 G C 1.721 176.566 174.900 -0.091 0.000 1.150 113 G CA 1.331 46.489 45.100 0.098 0.000 0.776 113 G HN 0.749 nan 8.290 nan 0.000 0.542 114 A N 0.169 122.918 122.820 -0.119 0.000 1.902 114 A HA 0.078 4.396 4.320 -0.004 0.000 0.217 114 A C 2.593 179.915 177.584 -0.437 0.000 1.181 114 A CA 1.819 53.663 52.037 -0.322 0.000 0.623 114 A CB -0.631 18.251 19.000 -0.197 0.000 0.818 114 A HN 0.247 nan 8.150 nan 0.000 0.443 115 V N -0.183 119.409 119.914 -0.538 0.000 2.358 115 V HA -0.211 3.907 4.120 -0.004 0.000 0.246 115 V C 3.043 178.836 176.094 -0.501 0.000 1.047 115 V CA 1.796 63.790 62.300 -0.510 0.000 1.035 115 V CB -1.184 30.297 31.823 -0.569 0.000 0.658 115 V HN 0.616 nan 8.190 nan 0.000 0.452 116 A N -0.162 122.300 122.820 -0.596 0.000 1.877 116 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 116 A C 2.215 179.491 177.584 -0.513 0.000 1.186 116 A CA 1.894 53.428 52.037 -0.838 0.000 0.620 116 A CB -0.556 18.073 19.000 -0.619 0.000 0.822 116 A HN 0.490 nan 8.150 nan 0.000 0.443 117 L N 0.479 121.450 121.223 -0.419 0.000 2.056 117 L HA -0.170 4.168 4.340 -0.004 0.000 0.207 117 L C 2.916 179.581 176.870 -0.341 0.000 1.078 117 L CA 1.533 56.143 54.840 -0.383 0.000 0.749 117 L CB -0.435 41.332 42.059 -0.487 0.000 0.901 117 L HN 0.593 nan 8.230 nan 0.000 0.433 118 S N -0.676 114.826 115.700 -0.330 0.000 2.493 118 S HA -0.136 4.332 4.470 -0.004 0.000 0.243 118 S C 1.553 176.031 174.600 -0.204 0.000 0.991 118 S CA 1.126 59.179 58.200 -0.244 0.000 0.957 118 S CB -0.483 62.587 63.200 -0.216 0.000 0.756 118 S HN 0.443 nan 8.310 nan 0.000 0.521 119 N N 0.599 119.147 118.700 -0.253 0.000 2.424 119 N HA 0.130 4.868 4.740 -0.004 0.000 0.178 119 N C -0.296 175.126 175.510 -0.146 0.000 1.060 119 N CA 0.256 53.183 53.050 -0.205 0.000 0.901 119 N CB -0.255 38.054 38.487 -0.297 0.000 0.979 119 N HN 0.430 nan 8.380 nan 0.000 0.451 120 c N 2.962 121.478 118.600 -0.139 0.000 2.325 120 c HA 0.368 4.936 4.570 -0.004 0.000 0.347 120 c C -2.107 171.973 174.090 -0.016 0.000 1.263 120 c CA -1.715 54.580 56.329 -0.056 0.000 1.806 120 c CB 0.805 43.298 42.510 -0.027 0.000 2.405 120 c HN 0.161 nan 8.230 nan 0.000 0.537 121 P HA 0.220 nan 4.420 nan 0.000 0.264 121 P C 0.982 178.344 177.300 0.103 0.000 1.183 121 P CA 1.834 64.960 63.100 0.043 0.000 0.763 121 P CB 0.339 32.067 31.700 0.047 0.000 0.807 122 G N 1.655 110.519 108.800 0.107 0.000 2.195 122 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.246 122 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.246 122 G C 0.461 175.477 174.900 0.194 0.000 0.984 122 G CA -0.039 45.175 45.100 0.191 0.000 0.633 122 G HN 0.838 nan 8.290 nan 0.000 0.525 123 A N 1.629 124.457 122.820 0.012 0.000 2.483 123 A HA 0.628 4.946 4.320 -0.004 0.000 0.238 123 A C -0.763 176.701 177.584 -0.200 0.000 1.070 123 A CA -0.066 51.807 52.037 -0.272 0.000 0.770 123 A CB 0.169 18.978 19.000 -0.318 0.000 1.008 123 A HN 0.317 nan 8.150 nan 0.000 0.497 124 P HA 0.100 nan 4.420 nan 0.000 0.271 124 P C -0.601 176.621 177.300 -0.130 0.000 1.244 124 P CA -0.237 62.787 63.100 -0.126 0.000 0.793 124 P CB 0.333 31.984 31.700 -0.082 0.000 0.984 125 Q N 0.914 120.667 119.800 -0.078 0.000 2.307 125 Q HA 0.215 4.553 4.340 -0.004 0.000 0.261 125 Q C -0.491 175.463 176.000 -0.076 0.000 1.051 125 Q CA 0.271 56.031 55.803 -0.072 0.000 0.911 125 Q CB -0.227 28.489 28.738 -0.036 0.000 1.227 125 Q HN 0.237 nan 8.270 nan 0.000 0.418 126 M N 2.840 122.371 119.600 -0.114 0.000 2.288 126 M HA 0.323 4.800 4.480 -0.004 0.000 0.334 126 M C -0.215 176.076 176.300 -0.015 0.000 1.150 126 M CA -0.242 54.991 55.300 -0.112 0.000 1.118 126 M CB 0.665 33.122 32.600 -0.239 0.000 1.501 126 M HN 0.553 nan 8.290 nan 0.000 0.462 127 N N 0.557 119.305 118.700 0.080 0.000 2.477 127 N HA 0.711 5.448 4.740 -0.004 0.000 0.284 127 N C -1.518 174.142 175.510 0.251 0.000 1.182 127 N CA -0.395 52.745 53.050 0.149 0.000 0.949 127 N CB 1.540 40.191 38.487 0.273 0.000 1.204 127 N HN 0.497 nan 8.380 nan 0.000 0.526 128 F N 1.249 121.170 119.950 -0.047 0.000 2.630 128 F HA 0.509 5.036 4.527 0.001 0.000 0.325 128 F C -2.179 173.463 175.800 -0.264 0.000 1.184 128 F CA -0.943 57.020 58.000 -0.062 0.000 1.011 128 F CB 0.631 39.560 39.000 -0.117 0.000 1.268 128 F HN 0.324 nan 8.300 nan 0.000 0.480 129 F N 3.221 122.737 119.950 -0.723 0.000 2.508 129 F HA 0.658 5.182 4.527 -0.004 0.000 0.325 129 F C 0.440 175.653 175.800 -0.978 0.000 1.090 129 F CA -0.511 57.082 58.000 -0.677 0.000 0.945 129 F CB 2.370 41.172 39.000 -0.331 0.000 1.156 129 F HN 0.561 nan 8.300 nan 0.000 0.463 130 T N -1.621 112.544 114.554 -0.650 0.000 2.936 130 T HA 0.726 5.074 4.350 -0.004 0.000 0.282 130 T C 0.507 175.132 174.700 -0.126 0.000 1.003 130 T CA -0.220 61.614 62.100 -0.444 0.000 1.005 130 T CB 1.635 70.304 68.868 -0.331 0.000 1.097 130 T HN 1.156 nan 8.240 nan 0.000 0.532 131 G N 0.395 109.185 108.800 -0.018 0.000 2.200 131 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.145 131 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.145 131 G C -0.106 174.815 174.900 0.035 0.000 1.021 131 G CA -0.842 44.269 45.100 0.019 0.000 0.720 131 G HN 0.808 nan 8.290 nan 0.000 0.494 132 R N 1.345 121.878 120.500 0.054 0.000 2.210 132 R HA 0.404 4.741 4.340 -0.004 0.000 0.338 132 R C 0.398 176.750 176.300 0.086 0.000 1.062 132 R CA -0.277 55.862 56.100 0.065 0.000 0.902 132 R CB 0.753 31.098 30.300 0.076 0.000 1.050 132 R HN 0.196 nan 8.270 nan 0.000 0.461 133 K N 3.971 124.415 120.400 0.074 0.000 2.258 133 K HA 0.135 4.452 4.320 -0.004 0.000 0.264 133 K C -1.995 174.658 176.600 0.089 0.000 1.007 133 K CA -1.456 54.877 56.287 0.077 0.000 0.941 133 K CB 0.254 32.794 32.500 0.066 0.000 0.966 133 K HN 0.304 nan 8.250 nan 0.000 0.480 134 P HA -0.060 nan 4.420 nan 0.000 0.265 134 P C -0.790 176.584 177.300 0.123 0.000 1.193 134 P CA -0.012 63.140 63.100 0.086 0.000 0.765 134 P CB 0.528 32.258 31.700 0.049 0.000 0.823 135 A N 3.200 126.124 122.820 0.172 0.000 2.483 135 A HA 0.241 4.559 4.320 -0.004 0.000 0.238 135 A C 1.398 179.180 177.584 0.331 0.000 1.070 135 A CA 0.517 52.718 52.037 0.273 0.000 0.770 135 A CB -0.438 18.801 19.000 0.399 0.000 1.008 135 A HN 0.651 nan 8.150 nan 0.000 0.497 136 T N -0.791 113.924 114.554 0.267 0.000 3.069 136 T HA 0.300 4.648 4.350 -0.004 0.000 0.252 136 T C 0.416 175.202 174.700 0.144 0.000 1.053 136 T CA 0.302 62.549 62.100 0.245 0.000 0.964 136 T CB -0.021 68.900 68.868 0.088 0.000 1.005 136 T HN 0.674 nan 8.240 nan 0.000 0.532 137 Q N 1.546 121.335 119.800 -0.018 0.000 2.340 137 Q HA 0.396 4.733 4.340 -0.004 0.000 0.276 137 Q C -3.033 172.745 176.000 -0.370 0.000 1.048 137 Q CA -2.409 53.107 55.803 -0.478 0.000 0.832 137 Q CB 3.148 31.479 28.738 -0.678 0.000 1.373 137 Q HN 0.115 nan 8.270 nan 0.000 0.409 138 P HA 0.063 nan 4.420 nan 0.000 0.272 138 P C -0.969 176.456 177.300 0.207 0.000 1.223 138 P CA -0.037 62.944 63.100 -0.197 0.000 0.784 138 P CB 0.619 32.158 31.700 -0.268 0.000 0.923 139 A N 4.267 127.240 122.820 0.254 0.000 2.425 139 A HA 0.413 4.731 4.320 -0.004 0.000 0.249 139 A C -1.843 175.924 177.584 0.306 0.000 1.084 139 A CA -1.240 50.930 52.037 0.221 0.000 0.781 139 A CB -1.162 17.945 19.000 0.177 0.000 1.019 139 A HN 0.458 nan 8.150 nan 0.000 0.490 140 P HA 0.088 nan 4.420 nan 0.000 0.270 140 P C -0.569 176.617 177.300 -0.189 0.000 1.223 140 P CA -0.156 62.960 63.100 0.026 0.000 0.785 140 P CB 0.560 32.251 31.700 -0.015 0.000 0.923 141 D N -0.581 119.408 120.400 -0.686 0.000 2.383 141 D HA 0.358 4.996 4.640 -0.004 0.000 0.248 141 D C 1.355 177.447 176.300 -0.348 0.000 1.170 141 D CA 0.934 54.353 54.000 -0.968 0.000 0.977 141 D CB 0.112 40.096 40.800 -1.359 0.000 1.120 141 D HN 0.668 nan 8.370 nan 0.000 0.481 142 G N 0.273 108.953 108.800 -0.201 0.000 2.176 142 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.232 142 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.232 142 G C 0.972 175.853 174.900 -0.032 0.000 0.986 142 G CA 0.449 45.507 45.100 -0.069 0.000 0.643 142 G HN 0.434 nan 8.290 nan 0.000 0.522 143 L N 0.056 121.253 121.223 -0.043 0.000 2.590 143 L HA 0.320 4.658 4.340 -0.004 0.000 0.227 143 L C 0.725 177.564 176.870 -0.052 0.000 1.099 143 L CA 0.164 54.977 54.840 -0.044 0.000 0.872 143 L CB 0.587 42.608 42.059 -0.063 0.000 1.088 143 L HN 0.106 nan 8.230 nan 0.000 0.479 144 V N 1.172 121.066 119.914 -0.033 0.000 2.370 144 V HA 0.305 4.423 4.120 -0.004 0.000 0.279 144 V C -2.094 174.009 176.094 0.016 0.000 1.029 144 V CA -1.691 60.549 62.300 -0.100 0.000 0.870 144 V CB 1.100 32.855 31.823 -0.113 0.000 0.984 144 V HN -0.026 nan 8.190 nan 0.000 0.451 145 P HA 0.106 nan 4.420 nan 0.000 0.267 145 P C -0.292 176.894 177.300 -0.189 0.000 1.200 145 P CA 0.043 63.202 63.100 0.098 0.000 0.772 145 P CB 0.567 32.378 31.700 0.184 0.000 0.855 146 E N 3.441 123.158 120.200 -0.805 0.000 2.222 146 E HA 0.152 4.499 4.350 -0.004 0.000 0.272 146 E C -1.525 174.665 176.600 -0.682 0.000 0.982 146 E CA -1.927 53.877 56.400 -0.992 0.000 0.842 146 E CB 0.775 29.280 29.700 -1.991 0.000 1.144 146 E HN 0.340 nan 8.360 nan 0.000 0.397 147 P HA -0.096 nan 4.420 nan 0.000 0.231 147 P C 0.563 177.872 177.300 0.013 0.000 1.158 147 P CA 0.992 64.064 63.100 -0.045 0.000 0.763 147 P CB -0.108 31.664 31.700 0.121 0.000 0.805 148 F N -2.847 117.127 119.950 0.040 0.000 2.647 148 F HA 0.422 4.947 4.527 -0.003 0.000 0.300 148 F C 0.737 176.639 175.800 0.170 0.000 1.106 148 F CA -1.665 56.392 58.000 0.094 0.000 1.313 148 F CB -1.461 37.595 39.000 0.093 0.000 1.007 148 F HN -0.149 nan 8.300 nan 0.000 0.536 149 H N 0.971 120.018 119.070 -0.038 0.000 2.546 149 H HA 0.348 4.902 4.556 -0.004 0.000 0.365 149 H C 0.681 176.053 175.328 0.073 0.000 1.220 149 H CA -0.259 55.806 56.048 0.029 0.000 1.386 149 H CB 1.211 30.949 29.762 -0.040 0.000 1.510 149 H HN 0.259 nan 8.280 nan 0.000 0.591 150 T N -1.310 113.355 114.554 0.184 0.000 2.882 150 T HA 0.054 4.401 4.350 -0.004 0.000 0.287 150 T C 1.526 176.278 174.700 0.087 0.000 1.014 150 T CA -0.886 61.282 62.100 0.112 0.000 1.049 150 T CB 1.056 69.968 68.868 0.073 0.000 1.001 150 T HN 0.308 nan 8.240 nan 0.000 0.525 151 V N 1.494 121.445 119.914 0.063 0.000 2.324 151 V HA -0.186 3.931 4.120 -0.004 0.000 0.250 151 V C 2.428 178.544 176.094 0.037 0.000 1.060 151 V CA 2.189 64.515 62.300 0.044 0.000 1.042 151 V CB -0.763 31.071 31.823 0.019 0.000 0.650 151 V HN 0.886 nan 8.190 nan 0.000 0.450 152 D N -0.635 119.781 120.400 0.027 0.000 2.144 152 D HA -0.176 4.462 4.640 -0.004 0.000 0.199 152 D C 2.309 178.614 176.300 0.008 0.000 0.984 152 D CA 1.150 55.159 54.000 0.015 0.000 0.834 152 D CB -0.221 40.584 40.800 0.008 0.000 0.955 152 D HN 0.535 nan 8.370 nan 0.000 0.465 153 Q N -0.161 119.639 119.800 0.001 0.000 2.084 153 Q HA -0.097 4.241 4.340 -0.004 0.000 0.202 153 Q C 2.235 178.235 176.000 0.000 0.000 0.978 153 Q CA 0.691 56.471 55.803 -0.038 0.000 0.844 153 Q CB 0.141 28.803 28.738 -0.126 0.000 0.898 153 Q HN 0.289 nan 8.270 nan 0.000 0.426 154 I N 0.523 121.125 120.570 0.054 0.000 2.202 154 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 154 I C 2.292 178.452 176.117 0.072 0.000 1.091 154 I CA 1.263 62.616 61.300 0.089 0.000 1.368 154 I CB -1.017 37.046 38.000 0.104 0.000 1.058 154 I HN 0.245 nan 8.210 nan 0.000 0.410 155 I N 1.287 121.890 120.570 0.054 0.000 2.208 155 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 155 I C 2.779 178.921 176.117 0.042 0.000 1.097 155 I CA 1.534 62.862 61.300 0.048 0.000 1.363 155 I CB -0.409 37.610 38.000 0.031 0.000 1.051 155 I HN 0.147 nan 8.210 nan 0.000 0.413 156 A N 0.575 123.409 122.820 0.024 0.000 1.898 156 A HA -0.241 4.076 4.320 -0.004 0.000 0.216 156 A C 2.324 179.918 177.584 0.017 0.000 1.181 156 A CA 1.810 53.853 52.037 0.009 0.000 0.620 156 A CB -0.505 18.490 19.000 -0.009 0.000 0.819 156 A HN 0.277 nan 8.150 nan 0.000 0.442 157 R N -0.334 120.183 120.500 0.029 0.000 2.073 157 R HA -0.070 4.268 4.340 -0.004 0.000 0.234 157 R C 1.882 178.227 176.300 0.075 0.000 1.134 157 R CA 2.026 58.149 56.100 0.039 0.000 0.952 157 R CB -1.155 29.179 30.300 0.056 0.000 0.850 157 R HN 0.217 nan 8.270 nan 0.000 0.433 158 V N 1.649 121.639 119.914 0.126 0.000 2.490 158 V HA -0.213 3.904 4.120 -0.004 0.000 0.250 158 V C 2.247 178.468 176.094 0.212 0.000 1.061 158 V CA 2.092 64.533 62.300 0.234 0.000 1.064 158 V CB -0.666 31.282 31.823 0.208 0.000 0.670 158 V HN 0.550 nan 8.190 nan 0.000 0.461 159 N N -0.122 118.634 118.700 0.095 0.000 2.188 159 N HA -0.193 4.544 4.740 -0.004 0.000 0.184 159 N C 1.703 177.186 175.510 -0.044 0.000 1.018 159 N CA 1.770 54.830 53.050 0.016 0.000 0.858 159 N CB 0.007 38.499 38.487 0.009 0.000 0.989 159 N HN 0.608 nan 8.380 nan 0.000 0.426 160 D N 0.427 120.812 120.400 -0.024 0.000 2.103 160 D HA -0.004 4.634 4.640 -0.004 0.000 0.199 160 D C 1.940 178.195 176.300 -0.075 0.000 0.978 160 D CA 1.483 55.453 54.000 -0.050 0.000 0.829 160 D CB -0.260 40.519 40.800 -0.036 0.000 0.981 160 D HN 0.295 nan 8.370 nan 0.000 0.464 161 A N -0.332 122.466 122.820 -0.037 0.000 1.859 161 A HA 0.072 4.390 4.320 -0.004 0.000 0.217 161 A C 2.079 179.571 177.584 -0.154 0.000 1.198 161 A CA 2.111 54.122 52.037 -0.042 0.000 0.629 161 A CB -0.878 18.166 19.000 0.074 0.000 0.830 161 A HN 0.412 nan 8.150 nan 0.000 0.446 162 G N -2.431 106.145 108.800 -0.373 0.000 4.658 162 G HA2 0.453 4.411 3.960 -0.004 0.000 0.279 162 G HA3 0.453 4.411 3.960 -0.004 0.000 0.279 162 G C -0.117 174.229 174.900 -0.923 0.000 0.997 162 G CA 0.512 45.137 45.100 -0.791 0.000 0.765 162 G HN 0.396 nan 8.290 nan 0.000 0.442 163 E N -0.701 119.201 120.200 -0.497 0.000 2.637 163 E HA -0.198 4.150 4.350 -0.004 0.000 0.265 163 E C -0.597 175.831 176.600 -0.287 0.000 1.073 163 E CA 0.134 56.345 56.400 -0.315 0.000 0.778 163 E CB -1.342 28.211 29.700 -0.244 0.000 1.362 163 E HN 0.467 nan 8.360 nan 0.000 0.413 164 F N 1.399 121.331 119.950 -0.031 0.000 2.399 164 F HA 0.202 4.727 4.527 -0.002 0.000 0.342 164 F C 1.351 177.112 175.800 -0.066 0.000 1.106 164 F CA -0.569 57.403 58.000 -0.047 0.000 1.196 164 F CB 0.476 39.453 39.000 -0.038 0.000 1.163 164 F HN -0.049 nan 8.300 nan 0.000 0.547 165 D N 0.653 121.095 120.400 0.071 0.000 2.466 165 D HA 0.109 4.747 4.640 -0.004 0.000 0.262 165 D C 0.903 177.181 176.300 -0.035 0.000 1.177 165 D CA -0.542 53.453 54.000 -0.007 0.000 1.035 165 D CB 0.331 41.099 40.800 -0.053 0.000 1.105 165 D HN 0.541 nan 8.370 nan 0.000 0.551 166 E N 0.201 120.382 120.200 -0.032 0.000 2.418 166 E HA -0.112 4.236 4.350 -0.004 0.000 0.197 166 E C 1.634 178.198 176.600 -0.060 0.000 1.026 166 E CA 0.649 57.038 56.400 -0.019 0.000 0.862 166 E CB -0.462 29.244 29.700 0.010 0.000 0.799 166 E HN 0.623 nan 8.360 nan 0.000 0.518 167 L N 0.291 121.417 121.223 -0.162 0.000 2.131 167 L HA 0.001 4.339 4.340 -0.004 0.000 0.206 167 L C 2.425 178.871 176.870 -0.706 0.000 1.087 167 L CA 1.112 55.798 54.840 -0.256 0.000 0.767 167 L CB -0.351 41.573 42.059 -0.224 0.000 0.917 167 L HN 0.060 nan 8.230 nan 0.000 0.441 168 E N 0.398 120.115 120.200 -0.806 0.000 2.150 168 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 168 E C 2.321 178.737 176.600 -0.308 0.000 0.985 168 E CA 0.650 56.539 56.400 -0.853 0.000 0.814 168 E CB 0.006 29.449 29.700 -0.428 0.000 0.752 168 E HN 0.387 nan 8.360 nan 0.000 0.466 169 L N 0.851 121.986 121.223 -0.148 0.000 2.013 169 L HA -0.239 4.099 4.340 -0.004 0.000 0.212 169 L C 2.362 179.275 176.870 0.071 0.000 1.073 169 L CA 1.285 56.107 54.840 -0.030 0.000 0.753 169 L CB -0.231 41.849 42.059 0.036 0.000 0.890 169 L HN 0.083 nan 8.230 nan 0.000 0.432 170 V N -1.007 119.009 119.914 0.170 0.000 2.332 170 V HA -0.302 3.816 4.120 -0.004 0.000 0.248 170 V C 2.237 178.592 176.094 0.435 0.000 1.055 170 V CA 1.964 64.497 62.300 0.387 0.000 1.038 170 V CB -0.748 31.384 31.823 0.515 0.000 0.651 170 V HN 0.534 nan 8.190 nan 0.000 0.450 171 W N 0.527 121.955 121.300 0.212 0.000 2.355 171 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 171 W C 2.689 179.312 176.519 0.174 0.000 1.206 171 W CA 1.574 59.025 57.345 0.176 0.000 1.284 171 W CB -1.546 28.061 29.460 0.246 0.000 1.145 171 W HN 0.405 nan 8.180 nan 0.000 0.502 172 M N -0.942 118.846 119.600 0.314 0.000 2.296 172 M HA -0.022 4.455 4.480 -0.004 0.000 0.265 172 M C 1.640 177.974 176.300 0.056 0.000 1.064 172 M CA 1.686 57.114 55.300 0.212 0.000 1.109 172 M CB -1.205 31.345 32.600 -0.084 0.000 1.396 172 M HN -0.086 nan 8.290 nan 0.000 0.430 173 L N 0.731 121.901 121.223 -0.088 0.000 2.551 173 L HA -0.036 4.301 4.340 -0.004 0.000 0.228 173 L C 2.271 178.836 176.870 -0.509 0.000 1.153 173 L CA 0.175 54.780 54.840 -0.392 0.000 0.851 173 L CB -0.478 41.459 42.059 -0.204 0.000 0.959 173 L HN 0.404 nan 8.230 nan 0.000 0.451 174 S N 0.319 115.895 115.700 -0.207 0.000 2.420 174 S HA -0.224 4.244 4.470 -0.004 0.000 0.237 174 S C 2.207 176.445 174.600 -0.604 0.000 1.023 174 S CA 1.194 59.177 58.200 -0.362 0.000 0.991 174 S CB -0.179 62.849 63.200 -0.286 0.000 0.792 174 S HN 0.575 nan 8.310 nan 0.000 0.488 175 A N 0.782 123.310 122.820 -0.488 0.000 2.076 175 A HA -0.151 4.167 4.320 -0.004 0.000 0.220 175 A C 1.508 178.900 177.584 -0.320 0.000 1.160 175 A CA 1.129 52.966 52.037 -0.333 0.000 0.653 175 A CB -0.823 18.157 19.000 -0.033 0.000 0.801 175 A HN 0.696 nan 8.150 nan 0.000 0.455 176 H N -1.328 117.214 119.070 -0.880 0.000 2.563 176 H HA 0.019 4.572 4.556 -0.005 0.000 0.272 176 H C 2.064 176.847 175.328 -0.908 0.000 1.005 176 H CA 0.443 55.829 56.048 -1.103 0.000 1.171 176 H CB 0.255 28.761 29.762 -2.094 0.000 1.351 176 H HN 0.566 nan 8.280 nan 0.000 0.602 177 S N 0.885 116.185 115.700 -0.666 0.000 2.481 177 S HA -0.056 4.412 4.470 -0.004 0.000 0.231 177 S C 0.944 175.382 174.600 -0.270 0.000 0.996 177 S CA 0.582 58.525 58.200 -0.429 0.000 0.942 177 S CB -0.000 62.854 63.200 -0.576 0.000 0.768 177 S HN 0.290 nan 8.310 nan 0.000 0.520 178 V N -0.874 118.876 119.914 -0.273 0.000 2.462 178 V HA 0.908 5.025 4.120 -0.004 0.000 0.257 178 V C -0.537 175.149 176.094 -0.680 0.000 0.944 178 V CA -0.297 61.795 62.300 -0.347 0.000 0.903 178 V CB -0.058 31.707 31.823 -0.096 0.000 1.128 178 V HN 0.310 nan 8.190 nan 0.000 0.486 179 A N 1.758 124.217 122.820 -0.603 0.000 2.594 179 A HA 1.037 5.355 4.320 -0.004 0.000 0.296 179 A C -0.594 176.846 177.584 -0.240 0.000 1.056 179 A CA 0.011 51.834 52.037 -0.356 0.000 0.693 179 A CB 1.586 20.579 19.000 -0.011 0.000 1.278 179 A HN 2.220 nan 8.150 nan 0.000 0.408 180 A N 0.058 122.743 122.820 -0.225 0.000 2.527 180 A HA 0.913 5.230 4.320 -0.004 0.000 0.293 180 A C -0.631 176.739 177.584 -0.355 0.000 1.117 180 A CA -0.041 51.814 52.037 -0.304 0.000 0.723 180 A CB 1.426 20.363 19.000 -0.104 0.000 1.313 180 A HN 2.384 nan 8.150 nan 0.000 0.411 181 V N 0.501 120.172 119.914 -0.404 0.000 2.495 181 V HA 0.583 4.701 4.120 -0.004 0.000 0.298 181 V C -0.320 175.697 176.094 -0.129 0.000 1.031 181 V CA -0.619 61.519 62.300 -0.270 0.000 0.871 181 V CB 1.550 33.168 31.823 -0.342 0.000 0.988 181 V HN 0.787 nan 8.190 nan 0.000 0.432 182 N N 2.780 121.443 118.700 -0.062 0.000 2.414 182 N HA 0.150 4.888 4.740 -0.004 0.000 0.177 182 N C 0.628 176.134 175.510 -0.005 0.000 1.062 182 N CA 0.921 53.958 53.050 -0.022 0.000 0.890 182 N CB 0.420 38.908 38.487 0.003 0.000 1.070 182 N HN 0.843 nan 8.380 nan 0.000 0.454 183 D N -0.375 120.026 120.400 0.000 0.000 2.469 183 D HA 0.160 4.798 4.640 -0.004 0.000 0.213 183 D C 1.246 177.572 176.300 0.043 0.000 1.135 183 D CA 0.106 54.121 54.000 0.024 0.000 0.834 183 D CB 1.361 42.177 40.800 0.028 0.000 1.009 183 D HN -0.063 nan 8.370 nan 0.000 0.507 184 V N 0.533 120.468 119.914 0.035 0.000 2.599 184 V HA -0.039 4.079 4.120 -0.004 0.000 0.245 184 V C 0.707 176.829 176.094 0.047 0.000 1.046 184 V CA 0.924 63.264 62.300 0.066 0.000 1.065 184 V CB 0.225 32.092 31.823 0.074 0.000 0.703 184 V HN 0.054 nan 8.190 nan 0.000 0.464 185 D N 0.654 121.067 120.400 0.021 0.000 2.329 185 D HA 0.195 4.833 4.640 -0.004 0.000 0.232 185 D C -1.753 174.550 176.300 0.005 0.000 1.088 185 D CA -2.148 51.856 54.000 0.006 0.000 0.835 185 D CB 2.205 43.006 40.800 0.003 0.000 1.078 185 D HN 0.131 nan 8.370 nan 0.000 0.495 186 P HA -0.049 nan 4.420 nan 0.000 0.236 186 P C 0.989 178.291 177.300 0.003 0.000 1.177 186 P CA 0.662 63.767 63.100 0.009 0.000 0.773 186 P CB 0.173 31.878 31.700 0.008 0.000 0.878 187 T N -3.618 110.933 114.554 -0.004 0.000 3.065 187 T HA 0.217 4.565 4.350 -0.004 0.000 0.252 187 T C 0.544 175.244 174.700 0.001 0.000 1.099 187 T CA -0.201 61.897 62.100 -0.003 0.000 1.063 187 T CB -0.213 68.649 68.868 -0.010 0.000 0.948 187 T HN -0.007 nan 8.240 nan 0.000 0.506 188 V N 0.462 120.377 119.914 0.001 0.000 3.077 188 V HA 0.476 4.594 4.120 -0.004 0.000 0.299 188 V C -2.242 173.850 176.094 -0.003 0.000 1.276 188 V CA -0.862 61.439 62.300 0.001 0.000 0.993 188 V CB 2.415 34.240 31.823 0.003 0.000 1.076 188 V HN 0.420 nan 8.190 nan 0.000 0.434 189 Q N 2.907 122.705 119.800 -0.002 0.000 2.348 189 Q HA 0.636 4.974 4.340 -0.004 0.000 0.271 189 Q C 0.545 176.537 176.000 -0.013 0.000 1.067 189 Q CA -0.378 55.421 55.803 -0.007 0.000 0.839 189 Q CB 2.066 30.808 28.738 0.007 0.000 1.354 189 Q HN 1.808 nan 8.270 nan 0.000 0.447 190 G N 1.309 110.091 108.800 -0.029 0.000 2.149 190 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.235 190 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.235 190 G C -0.281 174.587 174.900 -0.053 0.000 1.018 190 G CA -0.258 44.825 45.100 -0.027 0.000 0.728 190 G HN 0.414 nan 8.290 nan 0.000 0.508 191 L N 1.134 122.300 121.223 -0.095 0.000 2.315 191 L HA 0.353 4.690 4.340 -0.004 0.000 0.283 191 L C -1.761 174.994 176.870 -0.193 0.000 1.089 191 L CA -2.030 52.748 54.840 -0.103 0.000 0.833 191 L CB 0.968 42.974 42.059 -0.089 0.000 1.170 191 L HN -0.058 nan 8.230 nan 0.000 0.442 192 P HA 0.086 nan 4.420 nan 0.000 0.274 192 P C 0.193 177.411 177.300 -0.137 0.000 1.231 192 P CA -0.279 62.729 63.100 -0.153 0.000 0.790 192 P CB 0.517 32.192 31.700 -0.042 0.000 0.951 193 F N 0.404 120.312 119.950 -0.070 0.000 2.325 193 F HA -0.033 4.490 4.527 -0.007 0.000 0.299 193 F C 1.311 177.164 175.800 0.089 0.000 1.090 193 F CA 1.513 59.516 58.000 0.004 0.000 1.392 193 F CB -0.287 38.644 39.000 -0.116 0.000 1.053 193 F HN 0.328 nan 8.300 nan 0.000 0.521 194 D N -2.678 117.834 120.400 0.187 0.000 2.652 194 D HA 0.152 4.789 4.640 -0.004 0.000 0.285 194 D C 0.629 176.975 176.300 0.077 0.000 1.173 194 D CA -0.053 54.024 54.000 0.129 0.000 0.981 194 D CB 0.555 41.409 40.800 0.090 0.000 1.440 194 D HN -0.135 nan 8.370 nan 0.000 0.485 195 S N -1.618 114.131 115.700 0.081 0.000 2.522 195 S HA 0.031 4.499 4.470 -0.004 0.000 0.227 195 S C 0.920 175.571 174.600 0.085 0.000 0.986 195 S CA 0.849 59.109 58.200 0.100 0.000 0.929 195 S CB -0.948 62.347 63.200 0.159 0.000 0.769 195 S HN 0.778 nan 8.310 nan 0.000 0.529 196 T N -0.975 113.609 114.554 0.051 0.000 3.514 196 T HA 0.435 4.783 4.350 -0.004 0.000 0.259 196 T C -1.934 172.771 174.700 0.009 0.000 1.466 196 T CA -1.505 60.621 62.100 0.043 0.000 1.562 196 T CB 1.276 70.175 68.868 0.052 0.000 0.924 196 T HN 0.048 nan 8.240 nan 0.000 0.678 197 P HA 0.054 nan 4.420 nan 0.000 0.228 197 P C 1.344 178.691 177.300 0.077 0.000 1.151 197 P CA 0.684 63.770 63.100 -0.025 0.000 0.770 197 P CB -0.242 31.451 31.700 -0.011 0.000 0.786 198 G N -0.701 108.167 108.800 0.112 0.000 3.189 198 G HA2 0.281 4.239 3.960 -0.004 0.000 0.225 198 G HA3 0.281 4.239 3.960 -0.004 0.000 0.225 198 G C 0.469 175.414 174.900 0.074 0.000 1.159 198 G CA -0.115 45.061 45.100 0.127 0.000 0.763 198 G HN 0.211 nan 8.290 nan 0.000 0.549 199 I N 0.423 121.024 120.570 0.052 0.000 2.436 199 I HA 0.326 4.494 4.170 -0.004 0.000 0.289 199 I C -1.224 174.917 176.117 0.041 0.000 1.010 199 I CA -1.057 60.275 61.300 0.054 0.000 1.098 199 I CB 2.296 40.319 38.000 0.038 0.000 1.266 199 I HN -0.072 nan 8.210 nan 0.000 0.434 200 F N 7.936 127.848 119.950 -0.063 0.000 2.404 200 F HA 0.292 4.814 4.527 -0.009 0.000 0.359 200 F C -0.076 175.717 175.800 -0.012 0.000 1.134 200 F CA 0.071 58.009 58.000 -0.104 0.000 1.160 200 F CB -0.006 38.911 39.000 -0.138 0.000 1.186 200 F HN 0.572 nan 8.300 nan 0.000 0.526 201 D N 1.584 121.711 120.400 -0.455 0.000 2.759 201 D HA 0.186 4.823 4.640 -0.004 0.000 0.321 201 D C -0.653 175.395 176.300 -0.421 0.000 1.267 201 D CA -0.745 53.064 54.000 -0.318 0.000 0.933 201 D CB 1.064 41.630 40.800 -0.390 0.000 1.431 201 D HN 0.113 nan 8.370 nan 0.000 0.504 202 S N -0.636 114.783 115.700 -0.467 0.000 2.597 202 S HA -0.011 4.457 4.470 -0.004 0.000 0.224 202 S C 1.213 175.678 174.600 -0.226 0.000 0.955 202 S CA -0.238 57.875 58.200 -0.145 0.000 0.933 202 S CB -0.044 63.191 63.200 0.059 0.000 0.788 202 S HN 0.299 nan 8.310 nan 0.000 0.488 203 Q N 0.499 120.066 119.800 -0.388 0.000 2.181 203 Q HA -0.087 4.250 4.340 -0.004 0.000 0.205 203 Q C 1.579 177.445 176.000 -0.224 0.000 0.980 203 Q CA 1.060 56.656 55.803 -0.346 0.000 0.862 203 Q CB -0.545 28.001 28.738 -0.320 0.000 0.905 203 Q HN 0.664 nan 8.270 nan 0.000 0.429 204 F N 0.448 120.156 119.950 -0.404 0.000 2.126 204 F HA -0.228 4.296 4.527 -0.004 0.000 0.299 204 F C 1.592 177.068 175.800 -0.540 0.000 1.096 204 F CA 1.219 58.920 58.000 -0.498 0.000 1.255 204 F CB -0.346 38.203 39.000 -0.751 0.000 0.997 204 F HN -0.036 nan 8.300 nan 0.000 0.479 205 F N -0.628 119.027 119.950 -0.491 0.000 2.293 205 F HA -0.063 4.460 4.527 -0.007 0.000 0.297 205 F C 2.333 178.000 175.800 -0.221 0.000 1.089 205 F CA 1.033 58.704 58.000 -0.548 0.000 1.377 205 F CB -1.163 37.566 39.000 -0.452 0.000 1.051 205 F HN -0.207 nan 8.300 nan 0.000 0.511 206 V N 0.089 119.959 119.914 -0.073 0.000 2.307 206 V HA -0.260 3.858 4.120 -0.004 0.000 0.245 206 V C 2.025 177.827 176.094 -0.486 0.000 1.045 206 V CA 2.058 64.289 62.300 -0.116 0.000 1.024 206 V CB -0.509 31.203 31.823 -0.184 0.000 0.651 206 V HN 0.301 nan 8.190 nan 0.000 0.449 207 E N 0.002 119.934 120.200 -0.447 0.000 2.285 207 E HA -0.108 4.239 4.350 -0.004 0.000 0.194 207 E C 2.123 178.535 176.600 -0.315 0.000 0.997 207 E CA 1.286 57.379 56.400 -0.511 0.000 0.845 207 E CB -0.131 29.521 29.700 -0.081 0.000 0.782 207 E HN 0.798 nan 8.360 nan 0.000 0.491 208 T N -1.196 113.213 114.554 -0.242 0.000 3.055 208 T HA -0.094 4.253 4.350 -0.004 0.000 0.265 208 T C 1.816 176.434 174.700 -0.137 0.000 1.111 208 T CA 0.485 62.517 62.100 -0.113 0.000 1.118 208 T CB 0.086 68.893 68.868 -0.102 0.000 0.909 208 T HN -0.077 nan 8.240 nan 0.000 0.501 209 Q N -0.099 119.571 119.800 -0.217 0.000 2.435 209 Q HA 0.265 4.602 4.340 -0.004 0.000 0.207 209 Q C -0.381 175.477 176.000 -0.236 0.000 0.956 209 Q CA 0.087 55.750 55.803 -0.232 0.000 0.917 209 Q CB -0.412 28.210 28.738 -0.194 0.000 0.997 209 Q HN 0.534 nan 8.270 nan 0.000 0.497 210 F N 0.894 120.785 119.950 -0.099 0.000 2.459 210 F HA 0.214 4.739 4.527 -0.005 0.000 0.346 210 F C 1.011 176.765 175.800 -0.077 0.000 1.128 210 F CA -0.660 57.271 58.000 -0.115 0.000 1.268 210 F CB 0.197 39.148 39.000 -0.082 0.000 1.161 210 F HN -0.112 nan 8.300 nan 0.000 0.583 211 R N 0.882 121.456 120.500 0.125 0.000 2.585 211 R HA 0.247 4.585 4.340 -0.004 0.000 0.275 211 R C 0.231 176.563 176.300 0.053 0.000 1.018 211 R CA 0.047 56.182 56.100 0.059 0.000 1.072 211 R CB 0.161 30.464 30.300 0.005 0.000 0.953 211 R HN 0.889 nan 8.270 nan 0.000 0.419 212 G N 1.567 110.388 108.800 0.035 0.000 2.358 212 G HA2 0.138 4.096 3.960 -0.004 0.000 0.273 212 G HA3 0.138 4.096 3.960 -0.004 0.000 0.273 212 G C 0.761 175.604 174.900 -0.095 0.000 1.215 212 G CA -0.171 44.904 45.100 -0.040 0.000 0.910 212 G HN 0.808 nan 8.290 nan 0.000 0.467 213 T N -0.699 113.790 114.554 -0.108 0.000 2.959 213 T HA 0.377 4.724 4.350 -0.004 0.000 0.254 213 T C 0.381 175.000 174.700 -0.134 0.000 1.003 213 T CA 0.529 62.564 62.100 -0.109 0.000 0.950 213 T CB -0.268 68.550 68.868 -0.085 0.000 1.090 213 T HN 0.928 nan 8.240 nan 0.000 0.503 214 L N -2.039 119.073 121.223 -0.185 0.000 2.622 214 L HA 0.839 5.177 4.340 -0.004 0.000 0.258 214 L C -1.614 175.110 176.870 -0.245 0.000 0.996 214 L CA -1.496 53.254 54.840 -0.150 0.000 0.858 214 L CB 0.735 42.768 42.059 -0.045 0.000 1.449 214 L HN -0.156 nan 8.230 nan 0.000 0.411 215 F N 1.850 121.804 119.950 0.007 0.000 2.385 215 F HA 0.631 5.155 4.527 -0.005 0.000 0.336 215 F C -1.219 174.587 175.800 0.010 0.000 1.100 215 F CA -1.355 56.651 58.000 0.010 0.000 1.116 215 F CB 1.176 40.179 39.000 0.006 0.000 1.166 215 F HN 0.522 nan 8.300 nan 0.000 0.511 216 P HA 0.063 nan 4.420 nan 0.000 0.220 216 P C 0.600 177.957 177.300 0.096 0.000 1.152 216 P CA 1.100 64.266 63.100 0.110 0.000 0.812 216 P CB 0.574 32.321 31.700 0.079 0.000 0.792 217 G N 0.047 108.909 108.800 0.104 0.000 3.244 217 G HA2 0.317 4.275 3.960 -0.004 0.000 0.197 217 G HA3 0.317 4.275 3.960 -0.004 0.000 0.197 217 G C -0.327 174.591 174.900 0.029 0.000 1.531 217 G CA 0.279 45.411 45.100 0.053 0.000 0.747 217 G HN 0.320 nan 8.290 nan 0.000 0.763 218 S N -0.448 115.232 115.700 -0.033 0.000 2.632 218 S HA 0.672 5.139 4.470 -0.004 0.000 0.267 218 S C 0.441 174.848 174.600 -0.322 0.000 1.276 218 S CA 0.157 58.288 58.200 -0.116 0.000 0.998 218 S CB 1.330 64.467 63.200 -0.105 0.000 0.953 218 S HN 0.965 nan 8.310 nan 0.000 0.547 219 G N -1.156 107.321 108.800 -0.539 0.000 2.642 219 G HA2 0.557 4.515 3.960 -0.004 0.000 0.291 219 G HA3 0.557 4.515 3.960 -0.004 0.000 0.291 219 G C 0.751 175.256 174.900 -0.658 0.000 1.345 219 G CA -0.649 43.701 45.100 -1.251 0.000 1.043 219 G HN 2.011 nan 8.290 nan 0.000 0.528 220 G N -0.686 107.787 108.800 -0.545 0.000 2.221 220 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.265 220 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.265 220 G C 0.049 174.857 174.900 -0.154 0.000 1.041 220 G CA 0.226 45.187 45.100 -0.231 0.000 0.807 220 G HN 0.653 nan 8.290 nan 0.000 0.502 221 N N 0.041 118.658 118.700 -0.140 0.000 2.362 221 N HA 0.334 5.072 4.740 -0.004 0.000 0.298 221 N C -0.002 175.520 175.510 0.019 0.000 1.048 221 N CA -0.546 52.476 53.050 -0.047 0.000 0.858 221 N CB 1.392 39.862 38.487 -0.030 0.000 1.218 221 N HN 0.500 nan 8.380 nan 0.000 0.488 222 Q N 0.359 120.180 119.800 0.035 0.000 2.289 222 Q HA 0.270 4.607 4.340 -0.004 0.000 0.273 222 Q C 0.724 176.842 176.000 0.197 0.000 1.029 222 Q CA 0.726 56.563 55.803 0.057 0.000 0.896 222 Q CB 0.123 28.840 28.738 -0.036 0.000 1.182 222 Q HN 0.922 nan 8.270 nan 0.000 0.385 223 G N 3.236 112.182 108.800 0.244 0.000 2.176 223 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.232 223 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.232 223 G C -0.120 174.919 174.900 0.232 0.000 0.986 223 G CA 0.224 45.511 45.100 0.311 0.000 0.643 223 G HN 0.624 nan 8.290 nan 0.000 0.522 224 E N 0.193 120.514 120.200 0.203 0.000 2.183 224 E HA 0.635 4.983 4.350 -0.004 0.000 0.271 224 E C 0.347 177.108 176.600 0.268 0.000 0.919 224 E CA -0.371 56.164 56.400 0.226 0.000 0.781 224 E CB 2.183 32.012 29.700 0.215 0.000 1.140 224 E HN 0.717 nan 8.360 nan 0.000 0.402 225 V N 0.157 120.192 119.914 0.203 0.000 3.164 225 V HA 0.533 4.651 4.120 -0.004 0.000 0.313 225 V C -0.177 175.843 176.094 -0.123 0.000 1.188 225 V CA -1.045 61.291 62.300 0.059 0.000 1.058 225 V CB 1.443 33.151 31.823 -0.191 0.000 1.110 225 V HN 0.718 nan 8.190 nan 0.000 0.453 226 E N 1.380 121.298 120.200 -0.469 0.000 2.398 226 E HA 0.408 4.755 4.350 -0.004 0.000 0.263 226 E C 0.084 176.552 176.600 -0.222 0.000 1.046 226 E CA 0.174 56.209 56.400 -0.608 0.000 0.908 226 E CB 1.046 30.370 29.700 -0.627 0.000 0.963 226 E HN 0.949 nan 8.360 nan 0.000 0.431 227 S N 0.384 116.009 115.700 -0.124 0.000 2.767 227 S HA 0.498 4.966 4.470 -0.004 0.000 0.300 227 S C 0.804 175.410 174.600 0.009 0.000 1.123 227 S CA -0.455 57.753 58.200 0.014 0.000 0.992 227 S CB 1.647 64.891 63.200 0.073 0.000 1.138 227 S HN 0.551 nan 8.310 nan 0.000 0.550 228 G N -0.524 108.334 108.800 0.096 0.000 3.337 228 G HA2 0.414 4.372 3.960 -0.004 0.000 0.246 228 G HA3 0.414 4.372 3.960 -0.004 0.000 0.246 228 G C -0.193 174.709 174.900 0.003 0.000 1.131 228 G CA -0.295 44.829 45.100 0.040 0.000 0.773 228 G HN 0.530 nan 8.290 nan 0.000 0.544 229 M N 0.696 120.326 119.600 0.049 0.000 2.386 229 M HA 0.525 5.003 4.480 -0.004 0.000 0.293 229 M C -0.283 176.039 176.300 0.037 0.000 1.120 229 M CA -0.760 54.563 55.300 0.038 0.000 0.909 229 M CB 2.723 35.382 32.600 0.098 0.000 1.661 229 M HN 0.005 nan 8.290 nan 0.000 0.452 230 A N 1.443 124.276 122.820 0.022 0.000 2.511 230 A HA 0.506 4.824 4.320 -0.004 0.000 0.242 230 A C 1.249 178.855 177.584 0.037 0.000 1.069 230 A CA 0.976 53.029 52.037 0.026 0.000 0.763 230 A CB -0.528 18.482 19.000 0.017 0.000 1.001 230 A HN 1.372 nan 8.150 nan 0.000 0.498 231 G N 0.903 109.725 108.800 0.037 0.000 2.212 231 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.266 231 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.266 231 G C 0.215 175.134 174.900 0.032 0.000 0.978 231 G CA 0.760 45.880 45.100 0.033 0.000 0.632 231 G HN 1.160 nan 8.290 nan 0.000 0.537 232 E N 0.199 120.428 120.200 0.049 0.000 2.197 232 E HA 0.649 4.997 4.350 -0.004 0.000 0.281 232 E C 0.091 176.726 176.600 0.059 0.000 0.995 232 E CA -0.957 55.477 56.400 0.057 0.000 0.808 232 E CB 0.860 30.617 29.700 0.095 0.000 1.093 232 E HN 0.377 nan 8.360 nan 0.000 0.394 233 I N 3.655 124.241 120.570 0.026 0.000 2.566 233 I HA 0.408 4.576 4.170 -0.004 0.000 0.303 233 I C -0.603 175.610 176.117 0.161 0.000 0.983 233 I CA -0.813 60.519 61.300 0.053 0.000 1.235 233 I CB 0.909 38.878 38.000 -0.051 0.000 1.386 233 I HN 0.559 nan 8.210 nan 0.000 0.494 234 R N 7.523 128.144 120.500 0.202 0.000 2.532 234 R HA 0.517 4.854 4.340 -0.004 0.000 0.297 234 R C -1.106 175.362 176.300 0.280 0.000 0.984 234 R CA -0.676 55.590 56.100 0.278 0.000 0.884 234 R CB 1.386 31.803 30.300 0.195 0.000 1.182 234 R HN 0.685 nan 8.270 nan 0.000 0.442 235 I N 0.419 121.210 120.570 0.369 0.000 2.566 235 I HA 0.264 4.432 4.170 -0.004 0.000 0.303 235 I C 1.123 177.393 176.117 0.255 0.000 0.983 235 I CA -0.800 60.685 61.300 0.308 0.000 1.235 235 I CB 1.854 40.075 38.000 0.368 0.000 1.386 235 I HN 0.713 nan 8.210 nan 0.000 0.494 236 Q N 1.936 121.863 119.800 0.211 0.000 2.096 236 Q HA -0.194 4.143 4.340 -0.004 0.000 0.204 236 Q C 1.884 177.993 176.000 0.181 0.000 0.982 236 Q CA 3.018 58.931 55.803 0.183 0.000 0.850 236 Q CB -0.060 28.780 28.738 0.171 0.000 0.901 236 Q HN 1.013 nan 8.270 nan 0.000 0.422 237 T N -1.273 113.380 114.554 0.164 0.000 2.788 237 T HA -0.142 4.206 4.350 -0.004 0.000 0.268 237 T C 1.268 176.025 174.700 0.096 0.000 1.044 237 T CA 1.385 63.558 62.100 0.123 0.000 1.139 237 T CB -0.298 68.639 68.868 0.115 0.000 0.867 237 T HN 0.202 nan 8.240 nan 0.000 0.454 238 D N 0.489 120.990 120.400 0.169 0.000 2.149 238 D HA -0.038 4.600 4.640 -0.004 0.000 0.201 238 D C 1.903 178.154 176.300 -0.082 0.000 0.972 238 D CA 1.175 55.281 54.000 0.176 0.000 0.835 238 D CB -0.548 40.493 40.800 0.401 0.000 0.966 238 D HN 0.587 nan 8.370 nan 0.000 0.476 239 H N 0.310 119.346 119.070 -0.057 0.000 2.290 239 H HA -0.123 4.430 4.556 -0.004 0.000 0.298 239 H C 2.001 177.199 175.328 -0.217 0.000 1.087 239 H CA 3.085 59.061 56.048 -0.119 0.000 1.291 239 H CB -0.185 29.561 29.762 -0.027 0.000 1.369 239 H HN 0.156 nan 8.280 nan 0.000 0.492 240 T N -1.630 112.855 114.554 -0.114 0.000 2.985 240 T HA -0.037 4.311 4.350 -0.004 0.000 0.266 240 T C 2.235 176.765 174.700 -0.283 0.000 1.076 240 T CA 0.983 62.985 62.100 -0.164 0.000 1.135 240 T CB -0.469 68.402 68.868 0.006 0.000 0.890 240 T HN 0.286 nan 8.240 nan 0.000 0.480 241 L N 0.878 121.889 121.223 -0.353 0.000 2.191 241 L HA 0.067 4.404 4.340 -0.004 0.000 0.212 241 L C 3.202 179.568 176.870 -0.840 0.000 1.103 241 L CA 1.041 55.618 54.840 -0.437 0.000 0.769 241 L CB -0.613 41.266 42.059 -0.299 0.000 0.908 241 L HN 0.394 nan 8.230 nan 0.000 0.438 242 A N -0.078 121.930 122.820 -1.353 0.000 2.015 242 A HA -0.156 4.161 4.320 -0.004 0.000 0.219 242 A C 2.309 179.511 177.584 -0.636 0.000 1.163 242 A CA 1.410 52.561 52.037 -1.477 0.000 0.646 242 A CB -0.263 18.019 19.000 -1.197 0.000 0.806 242 A HN 0.368 nan 8.150 nan 0.000 0.448 243 R N -0.913 119.298 120.500 -0.481 0.000 2.307 243 R HA 0.108 4.445 4.340 -0.004 0.000 0.200 243 R C 0.126 176.320 176.300 -0.175 0.000 0.893 243 R CA -0.051 55.877 56.100 -0.287 0.000 1.042 243 R CB 0.259 30.382 30.300 -0.296 0.000 1.059 243 R HN 0.474 nan 8.270 nan 0.000 0.530 244 D N 0.566 120.862 120.400 -0.174 0.000 2.443 244 D HA -0.059 4.579 4.640 -0.004 0.000 0.239 244 D C 0.886 177.150 176.300 -0.059 0.000 1.136 244 D CA 0.315 54.259 54.000 -0.094 0.000 0.879 244 D CB 1.258 42.009 40.800 -0.082 0.000 1.195 244 D HN 0.133 nan 8.370 nan 0.000 0.443 245 S N 3.709 119.389 115.700 -0.034 0.000 2.474 245 S HA -0.131 4.337 4.470 -0.004 0.000 0.235 245 S C 1.599 176.195 174.600 -0.006 0.000 0.997 245 S CA 0.586 58.776 58.200 -0.017 0.000 0.949 245 S CB 0.026 63.219 63.200 -0.011 0.000 0.766 245 S HN 0.521 nan 8.310 nan 0.000 0.517 246 R N 0.858 121.355 120.500 -0.004 0.000 2.161 246 R HA 0.071 4.409 4.340 -0.004 0.000 0.213 246 R C 1.820 178.135 176.300 0.026 0.000 1.055 246 R CA 1.508 57.612 56.100 0.008 0.000 0.996 246 R CB -0.191 30.114 30.300 0.007 0.000 0.901 246 R HN 0.745 nan 8.270 nan 0.000 0.456 247 T N -3.885 110.688 114.554 0.032 0.000 2.975 247 T HA 0.327 4.675 4.350 -0.004 0.000 0.261 247 T C 1.782 176.554 174.700 0.120 0.000 0.984 247 T CA 0.213 62.368 62.100 0.093 0.000 0.911 247 T CB 0.628 69.559 68.868 0.107 0.000 1.127 247 T HN 0.087 nan 8.240 nan 0.000 0.514 248 A N 1.168 124.011 122.820 0.039 0.000 1.883 248 A HA -0.072 4.245 4.320 -0.004 0.000 0.217 248 A C 2.454 180.102 177.584 0.106 0.000 1.186 248 A CA 1.695 53.756 52.037 0.039 0.000 0.624 248 A CB -1.412 17.580 19.000 -0.014 0.000 0.822 248 A HN 0.665 nan 8.150 nan 0.000 0.444 249 c N -1.363 117.276 118.600 0.064 0.000 2.446 249 c HA 0.051 4.619 4.570 -0.004 0.000 0.279 249 c C 2.613 176.712 174.090 0.014 0.000 1.366 249 c CA 1.123 57.474 56.329 0.037 0.000 1.763 249 c CB -0.842 41.673 42.510 0.007 0.000 1.929 249 c HN 0.754 nan 8.230 nan 0.000 0.509 250 E N 0.045 120.277 120.200 0.054 0.000 2.107 250 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 250 E C 2.014 178.621 176.600 0.012 0.000 0.982 250 E CA 0.901 57.301 56.400 0.001 0.000 0.809 250 E CB -0.360 29.405 29.700 0.109 0.000 0.756 250 E HN 0.710 nan 8.360 nan 0.000 0.459 251 W N 1.332 122.639 121.300 0.011 0.000 2.317 251 W HA -0.254 4.407 4.660 0.000 0.000 0.318 251 W C 2.091 178.610 176.519 0.001 0.000 1.227 251 W CA 2.075 59.488 57.345 0.114 0.000 1.269 251 W CB -0.397 29.161 29.460 0.164 0.000 1.155 251 W HN 0.258 nan 8.180 nan 0.000 0.484 252 Q N 0.313 120.249 119.800 0.226 0.000 2.224 252 Q HA -0.182 4.156 4.340 -0.004 0.000 0.203 252 Q C 2.363 178.262 176.000 -0.169 0.000 0.970 252 Q CA 2.122 57.964 55.803 0.064 0.000 0.865 252 Q CB -0.244 28.544 28.738 0.083 0.000 0.922 252 Q HN 0.242 nan 8.270 nan 0.000 0.445 253 S N -0.537 114.988 115.700 -0.290 0.000 2.419 253 S HA -0.138 4.330 4.470 -0.004 0.000 0.235 253 S C 1.429 175.732 174.600 -0.495 0.000 1.019 253 S CA 0.797 58.743 58.200 -0.423 0.000 0.982 253 S CB -0.489 62.392 63.200 -0.532 0.000 0.789 253 S HN 0.378 nan 8.310 nan 0.000 0.490 254 F N 2.122 121.853 119.950 -0.366 0.000 2.325 254 F HA 0.256 4.782 4.527 -0.002 0.000 0.299 254 F C 1.112 176.788 175.800 -0.207 0.000 1.090 254 F CA -0.632 57.128 58.000 -0.401 0.000 1.392 254 F CB -0.780 37.678 39.000 -0.903 0.000 1.053 254 F HN -0.025 nan 8.300 nan 0.000 0.521 255 V N 1.056 120.932 119.914 -0.063 0.000 2.475 255 V HA 0.219 4.336 4.120 -0.004 0.000 0.292 255 V C 1.272 177.330 176.094 -0.060 0.000 1.003 255 V CA 0.847 63.091 62.300 -0.094 0.000 1.120 255 V CB -0.191 31.454 31.823 -0.297 0.000 0.937 255 V HN 0.654 nan 8.190 nan 0.000 0.476 256 G N 4.256 113.110 108.800 0.090 0.000 2.155 256 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.257 256 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.257 256 G C 0.230 175.182 174.900 0.087 0.000 0.983 256 G CA 0.371 45.559 45.100 0.146 0.000 0.676 256 G HN 0.769 nan 8.290 nan 0.000 0.528 257 N N 0.171 118.913 118.700 0.069 0.000 2.727 257 N HA 0.290 5.028 4.740 -0.004 0.000 0.252 257 N C 1.005 176.392 175.510 -0.205 0.000 1.283 257 N CA 0.085 53.073 53.050 -0.104 0.000 0.782 257 N CB 0.822 39.245 38.487 -0.107 0.000 1.199 257 N HN 0.459 nan 8.380 nan 0.000 0.520 258 Q N 0.873 120.271 119.800 -0.669 0.000 2.084 258 Q HA -0.138 4.199 4.340 -0.004 0.000 0.202 258 Q C 1.314 177.100 176.000 -0.356 0.000 0.978 258 Q CA 2.128 57.373 55.803 -0.929 0.000 0.844 258 Q CB 0.216 28.073 28.738 -1.468 0.000 0.898 258 Q HN 0.593 nan 8.270 nan 0.000 0.426 259 S N 0.035 115.576 115.700 -0.265 0.000 2.402 259 S HA -0.173 4.295 4.470 -0.004 0.000 0.229 259 S C 1.881 176.418 174.600 -0.105 0.000 1.021 259 S CA 1.250 59.359 58.200 -0.153 0.000 0.974 259 S CB -0.262 62.857 63.200 -0.135 0.000 0.800 259 S HN 0.360 nan 8.310 nan 0.000 0.484 260 K N 0.592 120.933 120.400 -0.099 0.000 2.062 260 K HA 0.034 4.351 4.320 -0.004 0.000 0.205 260 K C 2.194 178.827 176.600 0.054 0.000 1.051 260 K CA 1.054 57.297 56.287 -0.073 0.000 0.941 260 K CB -0.329 32.094 32.500 -0.128 0.000 0.719 260 K HN 0.355 nan 8.250 nan 0.000 0.440 261 L N 0.983 122.277 121.223 0.120 0.000 2.012 261 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 261 L C 2.052 178.981 176.870 0.098 0.000 1.073 261 L CA 1.509 56.358 54.840 0.016 0.000 0.748 261 L CB -0.400 41.640 42.059 -0.032 0.000 0.891 261 L HN -0.011 nan 8.230 nan 0.000 0.431 262 V N -0.277 119.706 119.914 0.115 0.000 2.283 262 V HA -0.239 3.879 4.120 -0.004 0.000 0.243 262 V C 2.212 178.352 176.094 0.077 0.000 1.039 262 V CA 1.968 64.360 62.300 0.153 0.000 1.016 262 V CB -0.668 31.200 31.823 0.074 0.000 0.650 262 V HN 0.478 nan 8.190 nan 0.000 0.449 263 D N -0.050 120.350 120.400 0.000 0.000 2.117 263 D HA -0.150 4.488 4.640 -0.004 0.000 0.198 263 D C 1.864 178.134 176.300 -0.050 0.000 0.982 263 D CA 1.322 55.306 54.000 -0.027 0.000 0.828 263 D CB -0.333 40.423 40.800 -0.074 0.000 0.967 263 D HN 0.414 nan 8.370 nan 0.000 0.464 264 D N -0.139 120.155 120.400 -0.176 0.000 2.117 264 D HA -0.124 4.514 4.640 -0.004 0.000 0.198 264 D C 1.794 178.121 176.300 0.045 0.000 0.982 264 D CA 0.423 54.194 54.000 -0.382 0.000 0.828 264 D CB -0.444 39.740 40.800 -1.027 0.000 0.967 264 D HN 0.168 nan 8.370 nan 0.000 0.464 265 F N 1.420 121.373 119.950 0.005 0.000 2.259 265 F HA -0.075 4.447 4.527 -0.007 0.000 0.298 265 F C 2.414 178.268 175.800 0.090 0.000 1.088 265 F CA 1.043 59.103 58.000 0.101 0.000 1.358 265 F CB -0.134 38.949 39.000 0.139 0.000 1.040 265 F HN -0.124 nan 8.300 nan 0.000 0.505 266 Q N -0.471 119.355 119.800 0.044 0.000 2.077 266 Q HA -0.294 4.043 4.340 -0.004 0.000 0.206 266 Q C 2.309 178.321 176.000 0.018 0.000 0.989 266 Q CA 2.368 58.164 55.803 -0.012 0.000 0.853 266 Q CB -0.622 28.138 28.738 0.038 0.000 0.907 266 Q HN 0.485 nan 8.270 nan 0.000 0.418 267 F N 0.517 120.454 119.950 -0.021 0.000 2.051 267 F HA -0.231 4.293 4.527 -0.005 0.000 0.296 267 F C 1.971 177.791 175.800 0.034 0.000 1.122 267 F CA 1.448 59.467 58.000 0.032 0.000 1.201 267 F CB -0.469 38.579 39.000 0.081 0.000 0.978 267 F HN 0.175 nan 8.300 nan 0.000 0.472 268 I N -0.349 120.203 120.570 -0.029 0.000 2.394 268 I HA -0.216 3.952 4.170 -0.004 0.000 0.251 268 I C 2.141 178.042 176.117 -0.361 0.000 1.136 268 I CA 1.170 62.365 61.300 -0.174 0.000 1.425 268 I CB -0.876 37.252 38.000 0.213 0.000 1.079 268 I HN 0.297 nan 8.210 nan 0.000 0.425 269 F N 0.035 119.609 119.950 -0.627 0.000 2.113 269 F HA -0.203 4.329 4.527 0.008 0.000 0.297 269 F C 2.198 177.796 175.800 -0.337 0.000 1.103 269 F CA 1.542 59.185 58.000 -0.594 0.000 1.248 269 F CB -0.421 38.072 39.000 -0.845 0.000 0.999 269 F HN 0.113 nan 8.300 nan 0.000 0.475 270 L N 1.070 122.202 121.223 -0.153 0.000 2.042 270 L HA -0.111 4.226 4.340 -0.004 0.000 0.210 270 L C 2.430 179.116 176.870 -0.306 0.000 1.076 270 L CA 2.132 56.867 54.840 -0.176 0.000 0.749 270 L CB -1.465 40.529 42.059 -0.109 0.000 0.893 270 L HN 0.189 nan 8.230 nan 0.000 0.432 271 A N -0.437 122.153 122.820 -0.384 0.000 1.883 271 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 271 A C 2.294 179.798 177.584 -0.132 0.000 1.186 271 A CA 2.090 53.968 52.037 -0.265 0.000 0.624 271 A CB -0.976 17.875 19.000 -0.248 0.000 0.822 271 A HN 0.516 nan 8.150 nan 0.000 0.444 272 L N -0.951 120.146 121.223 -0.211 0.000 2.013 272 L HA -0.212 4.126 4.340 -0.004 0.000 0.212 272 L C 2.758 179.506 176.870 -0.204 0.000 1.073 272 L CA 1.952 56.689 54.840 -0.172 0.000 0.753 272 L CB -0.993 40.894 42.059 -0.287 0.000 0.890 272 L HN 0.343 nan 8.230 nan 0.000 0.432 273 T N -1.087 113.260 114.554 -0.344 0.000 2.897 273 T HA -0.220 4.128 4.350 -0.004 0.000 0.271 273 T C 1.575 176.182 174.700 -0.154 0.000 1.084 273 T CA 1.243 63.186 62.100 -0.263 0.000 1.123 273 T CB -0.115 68.539 68.868 -0.356 0.000 0.865 273 T HN 0.418 nan 8.240 nan 0.000 0.496 274 Q N -0.138 119.566 119.800 -0.160 0.000 2.219 274 Q HA 0.310 4.647 4.340 -0.004 0.000 0.209 274 Q C -0.226 175.715 176.000 -0.098 0.000 0.854 274 Q CA -0.263 55.454 55.803 -0.143 0.000 0.960 274 Q CB 0.346 28.961 28.738 -0.205 0.000 1.116 274 Q HN 0.446 nan 8.270 nan 0.000 0.500 275 L N 0.503 121.685 121.223 -0.067 0.000 2.490 275 L HA 0.083 4.420 4.340 -0.004 0.000 0.274 275 L C 1.211 178.051 176.870 -0.051 0.000 1.201 275 L CA 0.753 55.563 54.840 -0.049 0.000 0.869 275 L CB 0.255 42.306 42.059 -0.012 0.000 1.123 275 L HN 0.455 nan 8.230 nan 0.000 0.484 276 G N 1.513 110.279 108.800 -0.057 0.000 2.148 276 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.254 276 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.254 276 G C 0.072 174.955 174.900 -0.029 0.000 0.981 276 G CA -0.255 44.820 45.100 -0.041 0.000 0.670 276 G HN 0.517 nan 8.290 nan 0.000 0.528 277 Q N -0.271 119.501 119.800 -0.047 0.000 2.458 277 Q HA 0.581 4.918 4.340 -0.004 0.000 0.282 277 Q C -1.256 174.707 176.000 -0.061 0.000 1.106 277 Q CA -0.782 54.994 55.803 -0.045 0.000 0.814 277 Q CB 1.841 30.544 28.738 -0.059 0.000 1.425 277 Q HN 0.289 nan 8.270 nan 0.000 0.437 278 D N 0.651 121.019 120.400 -0.054 0.000 2.392 278 D HA 0.339 4.977 4.640 -0.004 0.000 0.228 278 D C -1.962 174.289 176.300 -0.082 0.000 1.074 278 D CA -2.044 51.920 54.000 -0.060 0.000 0.838 278 D CB 1.549 42.328 40.800 -0.036 0.000 1.067 278 D HN 0.001 nan 8.370 nan 0.000 0.511 279 P HA -0.066 nan 4.420 nan 0.000 0.219 279 P C 0.662 177.893 177.300 -0.115 0.000 1.146 279 P CA 0.738 63.722 63.100 -0.194 0.000 0.808 279 P CB 0.267 31.820 31.700 -0.245 0.000 0.779 280 N N -0.860 117.801 118.700 -0.064 0.000 2.463 280 N HA 0.035 4.773 4.740 -0.004 0.000 0.181 280 N C 1.165 176.673 175.510 -0.004 0.000 1.078 280 N CA 0.618 53.653 53.050 -0.024 0.000 0.902 280 N CB -0.039 38.436 38.487 -0.020 0.000 0.970 280 N HN 0.104 nan 8.380 nan 0.000 0.451 281 A N 0.130 122.944 122.820 -0.011 0.000 2.423 281 A HA 0.318 4.635 4.320 -0.004 0.000 0.246 281 A C 0.770 178.363 177.584 0.015 0.000 1.278 281 A CA -0.140 51.899 52.037 0.003 0.000 0.903 281 A CB 0.096 19.095 19.000 -0.001 0.000 0.997 281 A HN 0.067 nan 8.150 nan 0.000 0.510 282 M N -0.425 119.193 119.600 0.030 0.000 2.654 282 M HA 0.363 4.841 4.480 -0.004 0.000 0.310 282 M C -0.622 175.749 176.300 0.118 0.000 1.211 282 M CA -0.180 55.159 55.300 0.066 0.000 0.947 282 M CB 1.995 34.639 32.600 0.072 0.000 1.647 282 M HN 0.025 nan 8.290 nan 0.000 0.481 283 T N 0.305 114.885 114.554 0.042 0.000 2.794 283 T HA 0.193 4.541 4.350 -0.004 0.000 0.280 283 T C -0.856 173.709 174.700 -0.225 0.000 0.987 283 T CA -0.592 61.485 62.100 -0.039 0.000 0.993 283 T CB 0.879 69.712 68.868 -0.058 0.000 0.939 283 T HN 0.467 nan 8.240 nan 0.000 0.449 284 D N 1.622 121.828 120.400 -0.324 0.000 2.339 284 D HA 0.157 4.794 4.640 -0.004 0.000 0.256 284 D C -0.126 175.869 176.300 -0.507 0.000 1.214 284 D CA -0.603 52.915 54.000 -0.804 0.000 0.877 284 D CB 0.337 40.762 40.800 -0.625 0.000 1.111 284 D HN 0.510 nan 8.370 nan 0.000 0.478 285 c N 2.953 121.213 118.600 -0.566 0.000 2.849 285 c HA 0.173 4.741 4.570 -0.004 0.000 0.271 285 c C 2.082 176.098 174.090 -0.124 0.000 1.519 285 c CA -0.421 55.746 56.329 -0.269 0.000 1.783 285 c CB -1.161 41.207 42.510 -0.236 0.000 2.869 285 c HN 0.616 nan 8.230 nan 0.000 0.527 286 S N 1.539 117.101 115.700 -0.230 0.000 2.420 286 S HA -0.190 4.278 4.470 -0.004 0.000 0.237 286 S C 1.428 176.004 174.600 -0.040 0.000 1.023 286 S CA 1.542 59.683 58.200 -0.099 0.000 0.991 286 S CB -0.197 62.917 63.200 -0.143 0.000 0.792 286 S HN 0.657 nan 8.310 nan 0.000 0.488 287 D N 0.778 121.152 120.400 -0.043 0.000 2.309 287 D HA -0.039 4.598 4.640 -0.004 0.000 0.212 287 D C 1.670 177.999 176.300 0.049 0.000 0.968 287 D CA 0.511 54.524 54.000 0.022 0.000 0.882 287 D CB -0.088 40.742 40.800 0.049 0.000 0.918 287 D HN 0.278 nan 8.370 nan 0.000 0.503 288 V N 0.933 120.810 119.914 -0.062 0.000 2.725 288 V HA -0.061 4.056 4.120 -0.004 0.000 0.247 288 V C 1.130 177.211 176.094 -0.021 0.000 1.058 288 V CA 0.229 62.389 62.300 -0.234 0.000 1.080 288 V CB 0.216 31.785 31.823 -0.423 0.000 0.713 288 V HN 0.090 nan 8.190 nan 0.000 0.465 289 I N 3.508 124.068 120.570 -0.017 0.000 2.598 289 I HA 0.146 4.313 4.170 -0.004 0.000 0.284 289 I C -1.772 174.330 176.117 -0.025 0.000 1.140 289 I CA -2.318 58.937 61.300 -0.075 0.000 1.420 289 I CB -0.148 37.786 38.000 -0.110 0.000 1.387 289 I HN 0.177 nan 8.210 nan 0.000 0.553 290 P HA 0.115 nan 4.420 nan 0.000 0.272 290 P C -0.510 176.771 177.300 -0.032 0.000 1.230 290 P CA -0.665 62.435 63.100 0.000 0.000 0.788 290 P CB 0.766 32.468 31.700 0.002 0.000 0.949 291 L N 1.311 122.526 121.223 -0.013 0.000 2.416 291 L HA 0.110 4.448 4.340 -0.004 0.000 0.272 291 L C 1.016 177.861 176.870 -0.042 0.000 1.161 291 L CA 0.661 55.487 54.840 -0.023 0.000 0.845 291 L CB -0.529 41.526 42.059 -0.006 0.000 1.119 291 L HN 0.357 nan 8.230 nan 0.000 0.464 292 S N 2.551 118.218 115.700 -0.056 0.000 2.592 292 S HA 0.360 4.827 4.470 -0.004 0.000 0.271 292 S C 0.057 174.636 174.600 -0.035 0.000 1.326 292 S CA -0.690 57.471 58.200 -0.065 0.000 1.024 292 S CB 0.654 63.803 63.200 -0.085 0.000 0.921 292 S HN 0.362 nan 8.310 nan 0.000 0.527 293 K N 2.750 123.133 120.400 -0.028 0.000 2.130 293 K HA 0.391 4.708 4.320 -0.004 0.000 0.268 293 K C -2.334 174.271 176.600 0.008 0.000 0.983 293 K CA -1.928 54.354 56.287 -0.008 0.000 0.893 293 K CB 0.462 32.958 32.500 -0.007 0.000 1.066 293 K HN 0.365 nan 8.250 nan 0.000 0.450 294 P HA -0.025 nan 4.420 nan 0.000 0.269 294 P C -0.370 176.962 177.300 0.053 0.000 1.217 294 P CA 0.081 63.202 63.100 0.034 0.000 0.783 294 P CB 0.518 32.233 31.700 0.026 0.000 0.898 295 I N 3.548 124.167 120.570 0.083 0.000 2.533 295 I HA 0.031 4.198 4.170 -0.004 0.000 0.284 295 I C -0.325 175.836 176.117 0.073 0.000 1.109 295 I CA -1.327 60.031 61.300 0.097 0.000 1.412 295 I CB 0.585 38.679 38.000 0.157 0.000 1.396 295 I HN 0.380 nan 8.210 nan 0.000 0.543 296 P HA 0.008 nan 4.420 nan 0.000 0.220 296 P C 0.855 178.175 177.300 0.033 0.000 1.152 296 P CA 0.530 63.653 63.100 0.038 0.000 0.812 296 P CB 0.298 32.015 31.700 0.029 0.000 0.792 297 G N 0.422 109.243 108.800 0.034 0.000 2.624 297 G HA2 0.027 3.985 3.960 -0.004 0.000 0.217 297 G HA3 0.027 3.985 3.960 -0.004 0.000 0.217 297 G C 0.224 175.141 174.900 0.029 0.000 1.506 297 G CA -0.123 44.991 45.100 0.022 0.000 1.072 297 G HN 0.180 nan 8.290 nan 0.000 0.568 298 N N -0.081 118.632 118.700 0.022 0.000 2.571 298 N HA 0.244 4.981 4.740 -0.004 0.000 0.298 298 N C 0.260 175.788 175.510 0.029 0.000 1.671 298 N CA -0.078 52.988 53.050 0.027 0.000 0.900 298 N CB 0.397 38.894 38.487 0.017 0.000 1.365 298 N HN 0.555 nan 8.380 nan 0.000 0.493 299 G N 0.620 109.444 108.800 0.039 0.000 2.511 299 G HA2 0.466 4.424 3.960 -0.004 0.000 0.316 299 G HA3 0.466 4.424 3.960 -0.004 0.000 0.316 299 G C -2.166 172.788 174.900 0.091 0.000 1.210 299 G CA -0.777 44.343 45.100 0.034 0.000 0.969 299 G HN 0.184 nan 8.290 nan 0.000 0.492 300 P HA -0.011 nan 4.420 nan 0.000 0.265 300 P C 0.331 177.786 177.300 0.258 0.000 1.193 300 P CA -0.336 62.866 63.100 0.170 0.000 0.765 300 P CB 0.865 32.664 31.700 0.165 0.000 0.823 301 F N 2.601 122.606 119.950 0.092 0.000 2.126 301 F HA -0.134 4.386 4.527 -0.012 0.000 0.299 301 F C 0.594 176.418 175.800 0.041 0.000 1.096 301 F CA 1.294 59.337 58.000 0.071 0.000 1.255 301 F CB 0.105 39.109 39.000 0.006 0.000 0.997 301 F HN 0.214 nan 8.300 nan 0.000 0.479 302 S N -0.610 115.019 115.700 -0.119 0.000 2.566 302 S HA 0.645 5.113 4.470 -0.004 0.000 0.298 302 S C -1.103 173.371 174.600 -0.211 0.000 1.083 302 S CA -0.312 57.627 58.200 -0.435 0.000 0.978 302 S CB 2.141 65.140 63.200 -0.334 0.000 1.073 302 S HN 0.228 nan 8.310 nan 0.000 0.491 303 F N -1.155 118.694 119.950 -0.167 0.000 2.779 303 F HA 0.747 5.269 4.527 -0.009 0.000 0.316 303 F C -1.947 173.793 175.800 -0.100 0.000 1.164 303 F CA -1.700 56.212 58.000 -0.145 0.000 0.924 303 F CB 0.461 39.438 39.000 -0.038 0.000 1.348 303 F HN 0.332 nan 8.300 nan 0.000 0.467 304 F N 2.821 123.013 119.950 0.402 0.000 2.410 304 F HA 0.582 5.108 4.527 -0.002 0.000 0.349 304 F C -2.155 173.908 175.800 0.439 0.000 1.117 304 F CA -2.883 55.343 58.000 0.377 0.000 1.104 304 F CB 0.828 40.000 39.000 0.288 0.000 1.122 304 F HN 0.130 nan 8.300 nan 0.000 0.483 305 P HA 0.030 nan 4.420 nan 0.000 0.269 305 P C -2.656 174.774 177.300 0.217 0.000 1.217 305 P CA -1.120 62.221 63.100 0.402 0.000 0.783 305 P CB -0.143 31.762 31.700 0.341 0.000 0.898 306 P HA -0.024 nan 4.420 nan 0.000 0.261 306 P C 1.051 178.357 177.300 0.011 0.000 1.173 306 P CA 1.732 64.865 63.100 0.056 0.000 0.760 306 P CB -0.357 31.360 31.700 0.029 0.000 0.783 307 G N 1.022 109.814 108.800 -0.013 0.000 2.159 307 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.256 307 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.256 307 G C 0.008 174.818 174.900 -0.149 0.000 0.977 307 G CA -0.084 44.976 45.100 -0.067 0.000 0.652 307 G HN 0.487 nan 8.290 nan 0.000 0.531 308 K N 0.312 120.613 120.400 -0.165 0.000 2.328 308 K HA 0.870 5.187 4.320 -0.004 0.000 0.246 308 K C 0.226 176.621 176.600 -0.343 0.000 0.955 308 K CA 0.029 56.090 56.287 -0.376 0.000 0.817 308 K CB 2.034 34.158 32.500 -0.627 0.000 1.208 308 K HN 0.768 nan 8.250 nan 0.000 0.432 309 S N -1.493 113.849 115.700 -0.596 0.000 2.776 309 S HA 0.248 4.716 4.470 -0.004 0.000 0.292 309 S C 0.732 174.698 174.600 -1.057 0.000 1.187 309 S CA -0.560 57.191 58.200 -0.748 0.000 0.834 309 S CB 1.139 64.177 63.200 -0.271 0.000 1.199 309 S HN 0.733 nan 8.310 nan 0.000 0.514 310 H N 0.922 119.499 119.070 -0.822 0.000 2.457 310 H HA 0.030 4.584 4.556 -0.004 0.000 0.297 310 H C 1.893 177.086 175.328 -0.225 0.000 1.092 310 H CA 2.319 58.148 56.048 -0.366 0.000 1.309 310 H CB -0.183 29.607 29.762 0.046 0.000 1.382 310 H HN 0.529 nan 8.280 nan 0.000 0.535 311 S N -0.230 115.405 115.700 -0.107 0.000 2.442 311 S HA -0.123 4.344 4.470 -0.004 0.000 0.236 311 S C 1.231 175.750 174.600 -0.135 0.000 1.007 311 S CA 1.183 59.334 58.200 -0.082 0.000 0.965 311 S CB 0.023 63.179 63.200 -0.074 0.000 0.773 311 S HN 0.549 nan 8.310 nan 0.000 0.504 312 D N 0.718 120.988 120.400 -0.217 0.000 2.355 312 D HA 0.083 4.720 4.640 -0.004 0.000 0.218 312 D C 0.303 176.576 176.300 -0.045 0.000 1.004 312 D CA 0.296 54.198 54.000 -0.163 0.000 0.880 312 D CB 0.118 40.723 40.800 -0.326 0.000 0.911 312 D HN 0.288 nan 8.370 nan 0.000 0.528 313 I N 1.862 122.332 120.570 -0.166 0.000 2.529 313 I HA 0.011 4.178 4.170 -0.004 0.000 0.284 313 I C 0.787 176.798 176.117 -0.177 0.000 1.082 313 I CA 0.145 61.278 61.300 -0.278 0.000 1.406 313 I CB 0.494 38.074 38.000 -0.700 0.000 1.405 313 I HN -0.230 nan 8.210 nan 0.000 0.548 314 E N 4.973 125.085 120.200 -0.148 0.000 1.993 314 E HA 0.121 4.469 4.350 -0.004 0.000 0.271 314 E C -0.261 176.287 176.600 -0.086 0.000 1.008 314 E CA -0.686 55.658 56.400 -0.092 0.000 0.814 314 E CB 0.760 30.413 29.700 -0.079 0.000 1.098 314 E HN 0.304 nan 8.360 nan 0.000 0.407 315 Q N 2.106 121.880 119.800 -0.043 0.000 2.242 315 Q HA -0.024 4.313 4.340 -0.004 0.000 0.284 315 Q C 0.045 176.053 176.000 0.014 0.000 1.130 315 Q CA 0.338 56.156 55.803 0.024 0.000 0.940 315 Q CB 0.774 29.552 28.738 0.066 0.000 1.146 315 Q HN 0.638 nan 8.270 nan 0.000 0.388 316 A N 3.531 126.363 122.820 0.020 0.000 2.127 316 A HA 0.114 4.431 4.320 -0.004 0.000 0.204 316 A C 0.361 177.955 177.584 0.017 0.000 1.243 316 A CA 0.135 52.167 52.037 -0.008 0.000 0.887 316 A CB 0.091 19.053 19.000 -0.063 0.000 0.933 316 A HN 0.750 nan 8.150 nan 0.000 0.479 317 c N 1.501 120.133 118.600 0.053 0.000 2.540 317 c HA 0.586 5.154 4.570 -0.004 0.000 0.377 317 c C 1.821 175.938 174.090 0.045 0.000 1.274 317 c CA -0.033 56.325 56.329 0.048 0.000 1.718 317 c CB -0.407 42.142 42.510 0.064 0.000 2.391 317 c HN 0.573 nan 8.230 nan 0.000 0.565 318 A N 3.992 126.829 122.820 0.028 0.000 2.067 318 A HA 0.043 4.360 4.320 -0.004 0.000 0.217 318 A C 1.883 179.482 177.584 0.025 0.000 1.156 318 A CA 1.138 53.190 52.037 0.026 0.000 0.683 318 A CB -0.158 18.851 19.000 0.016 0.000 0.808 318 A HN 0.890 nan 8.150 nan 0.000 0.455 319 E N -0.450 119.761 120.200 0.019 0.000 2.190 319 E HA 0.060 4.408 4.350 -0.004 0.000 0.191 319 E C -0.079 176.529 176.600 0.013 0.000 0.978 319 E CA 1.034 57.441 56.400 0.012 0.000 0.839 319 E CB 0.189 29.890 29.700 0.002 0.000 0.787 319 E HN 0.402 nan 8.360 nan 0.000 0.473 320 T N 2.677 117.242 114.554 0.019 0.000 2.841 320 T HA 0.332 4.680 4.350 -0.004 0.000 0.285 320 T C -2.717 172.015 174.700 0.052 0.000 0.991 320 T CA -1.773 60.336 62.100 0.016 0.000 0.966 320 T CB 1.979 70.838 68.868 -0.015 0.000 0.962 320 T HN -0.097 nan 8.240 nan 0.000 0.438 321 P HA 0.162 nan 4.420 nan 0.000 0.271 321 P C -0.267 177.140 177.300 0.179 0.000 1.216 321 P CA -0.564 62.622 63.100 0.144 0.000 0.776 321 P CB 0.534 32.306 31.700 0.120 0.000 0.881 322 F N 5.407 125.459 119.950 0.170 0.000 2.608 322 F HA 0.069 4.594 4.527 -0.005 0.000 0.380 322 F C -1.450 174.535 175.800 0.309 0.000 1.083 322 F CA -1.178 56.936 58.000 0.190 0.000 1.266 322 F CB -0.149 38.926 39.000 0.125 0.000 1.076 322 F HN 0.279 nan 8.300 nan 0.000 0.574 323 P HA -0.079 nan 4.420 nan 0.000 0.269 323 P C -0.923 176.565 177.300 0.313 0.000 1.217 323 P CA -0.180 62.911 63.100 -0.015 0.000 0.783 323 P CB 0.748 32.314 31.700 -0.224 0.000 0.898 324 S N 1.420 117.221 115.700 0.168 0.000 2.399 324 S HA 0.343 4.810 4.470 -0.004 0.000 0.301 324 S C -0.304 174.375 174.600 0.132 0.000 1.093 324 S CA -0.500 57.825 58.200 0.208 0.000 1.077 324 S CB -0.891 62.353 63.200 0.074 0.000 0.980 324 S HN 0.146 nan 8.310 nan 0.000 0.494 325 L N 5.079 126.361 121.223 0.099 0.000 2.344 325 L HA 0.553 4.891 4.340 -0.004 0.000 0.272 325 L C 0.361 177.274 176.870 0.073 0.000 1.035 325 L CA -0.743 54.018 54.840 -0.131 0.000 0.807 325 L CB 1.335 43.003 42.059 -0.652 0.000 1.237 325 L HN 0.514 nan 8.230 nan 0.000 0.442 326 V N -1.057 118.916 119.914 0.098 0.000 3.096 326 V HA 0.447 4.565 4.120 -0.004 0.000 0.306 326 V C 0.262 176.539 176.094 0.306 0.000 1.088 326 V CA -0.412 62.002 62.300 0.190 0.000 1.129 326 V CB 0.515 32.417 31.823 0.132 0.000 1.014 326 V HN 0.815 nan 8.190 nan 0.000 0.486 327 T N 5.293 120.040 114.554 0.322 0.000 2.771 327 T HA 0.556 4.904 4.350 -0.004 0.000 0.281 327 T C -0.012 174.799 174.700 0.185 0.000 0.982 327 T CA -0.384 61.920 62.100 0.340 0.000 0.978 327 T CB 0.944 69.972 68.868 0.268 0.000 0.930 327 T HN 0.630 nan 8.240 nan 0.000 0.447 328 L N 4.569 125.883 121.223 0.153 0.000 2.461 328 L HA 0.270 4.607 4.340 -0.004 0.000 0.272 328 L C -1.965 174.924 176.870 0.032 0.000 1.197 328 L CA -1.931 52.925 54.840 0.027 0.000 0.836 328 L CB -0.033 41.977 42.059 -0.082 0.000 1.105 328 L HN 0.335 nan 8.230 nan 0.000 0.477 329 P HA 0.278 nan 4.420 nan 0.000 0.269 329 P C -0.081 177.220 177.300 0.001 0.000 1.209 329 P CA 0.229 63.333 63.100 0.005 0.000 0.776 329 P CB 0.876 32.573 31.700 -0.004 0.000 0.876 330 G N 2.195 110.997 108.800 0.004 0.000 2.497 330 G HA2 0.030 3.988 3.960 -0.004 0.000 0.686 330 G HA3 0.030 3.988 3.960 -0.004 0.000 0.686 330 G C -3.084 171.816 174.900 -0.000 0.000 1.288 330 G CA -0.940 44.160 45.100 -0.000 0.000 0.899 330 G HN 0.515 nan 8.290 nan 0.000 0.608 331 P HA 0.515 nan 4.420 nan 0.000 0.273 331 P C 0.464 177.759 177.300 -0.009 0.000 1.250 331 P CA 0.509 63.603 63.100 -0.009 0.000 0.793 331 P CB 0.578 32.273 31.700 -0.009 0.000 1.011 332 A N 1.259 124.068 122.820 -0.019 0.000 2.498 332 A HA 0.412 4.730 4.320 -0.004 0.000 0.239 332 A C 0.905 178.486 177.584 -0.006 0.000 1.068 332 A CA 0.277 52.302 52.037 -0.020 0.000 0.766 332 A CB -0.756 18.220 19.000 -0.042 0.000 1.003 332 A HN 0.686 nan 8.150 nan 0.000 0.497 333 T N -0.504 114.054 114.554 0.007 0.000 2.922 333 T HA 0.674 5.021 4.350 -0.004 0.000 0.281 333 T C 0.137 174.849 174.700 0.020 0.000 1.005 333 T CA -0.171 61.939 62.100 0.016 0.000 0.982 333 T CB 1.407 70.291 68.868 0.026 0.000 1.158 333 T HN 0.989 nan 8.240 nan 0.000 0.566 334 S N 0.213 115.927 115.700 0.023 0.000 2.478 334 S HA 0.521 4.989 4.470 -0.004 0.000 0.312 334 S C -0.462 174.158 174.600 0.034 0.000 1.094 334 S CA -0.782 57.434 58.200 0.026 0.000 1.081 334 S CB 0.467 63.679 63.200 0.021 0.000 1.007 334 S HN 0.672 nan 8.310 nan 0.000 0.475 335 V N 4.709 124.648 119.914 0.042 0.000 2.572 335 V HA 0.441 4.559 4.120 -0.004 0.000 0.291 335 V C 1.068 177.182 176.094 0.033 0.000 1.039 335 V CA -0.146 62.182 62.300 0.045 0.000 1.055 335 V CB 0.452 32.308 31.823 0.054 0.000 0.969 335 V HN 1.038 nan 8.190 nan 0.000 0.482 336 A N 6.492 129.332 122.820 0.032 0.000 2.351 336 A HA 0.510 4.828 4.320 -0.004 0.000 0.257 336 A C 0.486 178.085 177.584 0.024 0.000 1.087 336 A CA -0.491 51.562 52.037 0.027 0.000 0.798 336 A CB 0.261 19.278 19.000 0.028 0.000 1.033 336 A HN 0.867 nan 8.150 nan 0.000 0.488 337 R N 0.216 120.728 120.500 0.020 0.000 2.539 337 R HA 0.398 4.735 4.340 -0.004 0.000 0.275 337 R C -1.281 175.035 176.300 0.026 0.000 1.077 337 R CA -0.221 55.888 56.100 0.015 0.000 1.097 337 R CB 0.466 30.773 30.300 0.011 0.000 1.018 337 R HN 0.531 nan 8.270 nan 0.000 0.483 338 I N 3.804 124.394 120.570 0.032 0.000 2.328 338 I HA 0.226 4.393 4.170 -0.004 0.000 0.287 338 I C -2.128 174.015 176.117 0.042 0.000 1.012 338 I CA -2.409 58.921 61.300 0.050 0.000 1.195 338 I CB 1.467 39.522 38.000 0.091 0.000 1.350 338 I HN 0.328 nan 8.210 nan 0.000 0.464 339 P HA 0.157 nan 4.420 nan 0.000 0.271 339 P C -2.322 175.012 177.300 0.057 0.000 1.220 339 P CA -0.945 62.180 63.100 0.041 0.000 0.768 339 P CB -0.268 31.454 31.700 0.038 0.000 0.848 340 P HA -0.084 nan 4.420 nan 0.000 0.270 340 P C -0.108 177.266 177.300 0.124 0.000 1.227 340 P CA 0.208 63.362 63.100 0.091 0.000 0.788 340 P CB 0.355 32.102 31.700 0.078 0.000 0.926 341 H N 0.640 119.738 119.070 0.047 0.000 2.815 341 H HA 0.138 4.691 4.556 -0.005 0.000 0.350 341 H C 0.010 175.377 175.328 0.064 0.000 1.080 341 H CA -0.046 56.041 56.048 0.065 0.000 1.433 341 H CB 0.320 30.119 29.762 0.062 0.000 1.432 341 H HN 0.433 nan 8.280 nan 0.000 0.592 342 K N 3.593 123.724 120.400 -0.449 0.000 2.402 342 K HA 0.513 4.831 4.320 -0.004 0.000 0.285 342 K C 0.753 176.964 176.600 -0.649 0.000 1.054 342 K CA 0.246 56.285 56.287 -0.413 0.000 1.001 342 K CB -1.023 31.335 32.500 -0.237 0.000 0.946 342 K HN 1.286 nan 8.250 nan 0.000 0.473 343 A N 0.000 122.673 122.820 -0.245 0.000 2.254 343 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 343 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 343 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486