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 3jwd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGATVKI ScKASGYTFS DFYMYWVRQA PGKGLEWMGL DATA SEQUENCE IPEDADTMYA EKFRGRVTIT ADTSTDTGYL ELRSEDTAVY YcAADPWELF DATA SEQUENCE NVWGQGTLVS VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.666 176.600 0.110 0.000 1.382 1 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1 E CB 0.000 29.770 29.700 0.117 0.000 0.812 2 V N 1.893 121.895 119.914 0.147 0.000 2.686 2 V HA 0.396 4.516 4.120 0.000 0.000 0.295 2 V C -0.564 175.618 176.094 0.147 0.000 1.055 2 V CA 0.735 63.133 62.300 0.163 0.000 1.050 2 V CB 1.108 33.017 31.823 0.142 0.000 0.984 2 V HN 0.526 nan 8.190 nan 0.000 0.482 3 Q N 4.285 124.176 119.800 0.151 0.000 2.578 3 Q HA 0.525 4.865 4.340 0.000 0.000 0.284 3 Q C -2.217 173.850 176.000 0.112 0.000 0.960 3 Q CA -0.800 55.074 55.803 0.118 0.000 0.809 3 Q CB 2.083 30.871 28.738 0.083 0.000 1.462 3 Q HN 0.790 nan 8.270 nan 0.000 0.392 4 L N 2.540 123.816 121.223 0.089 0.000 2.427 4 L HA 0.485 4.825 4.340 0.000 0.000 0.264 4 L C -1.047 175.848 176.870 0.041 0.000 0.989 4 L CA -0.744 54.128 54.840 0.054 0.000 0.865 4 L CB 1.913 43.991 42.059 0.031 0.000 1.209 4 L HN 0.324 nan 8.230 nan 0.000 0.430 5 V N 3.619 123.543 119.914 0.017 0.000 2.304 5 V HA 0.251 4.371 4.120 0.000 0.000 0.269 5 V C 0.428 176.528 176.094 0.010 0.000 1.036 5 V CA -0.452 61.859 62.300 0.018 0.000 0.840 5 V CB 0.978 32.805 31.823 0.007 0.000 1.036 5 V HN 0.735 nan 8.190 nan 0.000 0.466 6 Q N 2.315 122.135 119.800 0.033 0.000 2.370 6 Q HA 0.393 4.733 4.340 0.000 0.000 0.186 6 Q C 0.740 176.762 176.000 0.037 0.000 1.093 6 Q CA -0.267 55.567 55.803 0.052 0.000 1.142 6 Q CB 0.552 29.343 28.738 0.089 0.000 1.175 6 Q HN 0.796 nan 8.270 nan 0.000 0.625 7 S N -1.174 114.555 115.700 0.048 0.000 2.690 7 S HA 0.649 5.120 4.470 0.000 0.000 0.285 7 S C 0.190 174.803 174.600 0.023 0.000 1.135 7 S CA -0.466 57.750 58.200 0.028 0.000 1.020 7 S CB 0.927 64.143 63.200 0.027 0.000 1.159 7 S HN 0.668 nan 8.310 nan 0.000 0.534 8 G N -0.490 108.319 108.800 0.013 0.000 2.504 8 G HA2 0.586 4.547 3.960 0.000 0.000 0.288 8 G HA3 0.586 4.547 3.960 0.000 0.000 0.288 8 G C 0.152 175.054 174.900 0.002 0.000 1.182 8 G CA -0.592 44.512 45.100 0.006 0.000 0.894 8 G HN 1.167 nan 8.290 nan 0.000 0.521 9 A N 0.022 122.840 122.820 -0.004 0.000 2.547 9 A HA 0.446 4.766 4.320 0.000 0.000 0.233 9 A C 0.317 177.897 177.584 -0.007 0.000 1.067 9 A CA 0.524 52.556 52.037 -0.008 0.000 0.763 9 A CB 0.114 19.102 19.000 -0.021 0.000 1.007 9 A HN 0.654 nan 8.150 nan 0.000 0.506 10 E N -0.139 120.057 120.200 -0.007 0.000 2.331 10 E HA 0.491 4.841 4.350 0.000 0.000 0.275 10 E C -1.615 174.994 176.600 0.014 0.000 0.895 10 E CA -0.745 55.655 56.400 -0.001 0.000 0.753 10 E CB 2.315 32.007 29.700 -0.014 0.000 1.216 10 E HN 0.406 nan 8.360 nan 0.000 0.434 11 V N 3.094 123.031 119.914 0.037 0.000 2.435 11 V HA 0.501 4.621 4.120 0.000 0.000 0.290 11 V C -0.192 175.961 176.094 0.098 0.000 1.030 11 V CA -0.721 61.633 62.300 0.091 0.000 0.881 11 V CB 1.273 33.175 31.823 0.132 0.000 0.983 11 V HN 0.510 nan 8.190 nan 0.000 0.445 12 K N 3.140 123.613 120.400 0.121 0.000 2.477 12 K HA 0.594 4.914 4.320 0.000 0.000 0.255 12 K C -1.038 175.612 176.600 0.083 0.000 0.952 12 K CA -0.917 55.417 56.287 0.078 0.000 0.826 12 K CB 3.065 35.589 32.500 0.040 0.000 1.331 12 K HN 0.524 nan 8.250 nan 0.000 0.437 13 K N 1.543 121.968 120.400 0.042 0.000 2.098 13 K HA 0.373 4.693 4.320 0.000 0.000 0.261 13 K C -2.419 174.187 176.600 0.011 0.000 0.987 13 K CA -1.890 54.406 56.287 0.015 0.000 0.916 13 K CB 0.528 33.026 32.500 -0.003 0.000 1.039 13 K HN 0.184 nan 8.250 nan 0.000 0.455 14 P HA -0.053 nan 4.420 nan 0.000 0.263 14 P C 0.467 177.765 177.300 -0.002 0.000 1.195 14 P CA 0.886 63.987 63.100 0.002 0.000 0.762 14 P CB 0.468 32.163 31.700 -0.008 0.000 0.799 15 G N 1.641 110.441 108.800 0.000 0.000 2.232 15 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 15 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 15 G C 0.558 175.453 174.900 -0.008 0.000 0.996 15 G CA 0.054 45.151 45.100 -0.005 0.000 0.626 15 G HN 0.816 nan 8.290 nan 0.000 0.509 16 A N -0.426 122.390 122.820 -0.006 0.000 2.261 16 A HA 0.732 5.052 4.320 0.000 0.000 0.275 16 A C 0.536 178.107 177.584 -0.021 0.000 1.246 16 A CA 1.352 53.382 52.037 -0.011 0.000 0.810 16 A CB 0.362 19.359 19.000 -0.005 0.000 1.168 16 A HN 0.993 nan 8.150 nan 0.000 0.506 17 T N -0.366 114.169 114.554 -0.031 0.000 3.170 17 T HA 0.415 4.765 4.350 0.000 0.000 0.315 17 T C -0.911 173.751 174.700 -0.064 0.000 0.967 17 T CA -0.258 61.812 62.100 -0.050 0.000 1.024 17 T CB 0.927 69.764 68.868 -0.051 0.000 1.018 17 T HN 0.834 nan 8.240 nan 0.000 0.449 18 V N 3.322 123.181 119.914 -0.090 0.000 2.743 18 V HA 0.764 4.884 4.120 0.000 0.000 0.301 18 V C -0.455 175.553 176.094 -0.142 0.000 1.057 18 V CA -0.434 61.799 62.300 -0.113 0.000 1.006 18 V CB 1.511 33.245 31.823 -0.149 0.000 1.024 18 V HN 0.805 nan 8.190 nan 0.000 0.473 19 K N 7.085 127.415 120.400 -0.117 0.000 2.716 19 K HA 0.448 4.768 4.320 0.000 0.000 0.249 19 K C -0.826 175.740 176.600 -0.056 0.000 1.004 19 K CA -0.570 55.653 56.287 -0.106 0.000 0.968 19 K CB 1.034 33.494 32.500 -0.067 0.000 1.214 19 K HN 0.782 nan 8.250 nan 0.000 0.476 20 I N 0.092 120.594 120.570 -0.114 0.000 2.783 20 I HA 0.554 4.724 4.170 0.000 0.000 0.312 20 I C 0.214 176.342 176.117 0.018 0.000 0.988 20 I CA -0.687 60.587 61.300 -0.043 0.000 1.182 20 I CB 1.782 39.744 38.000 -0.064 0.000 1.368 20 I HN 0.507 nan 8.210 nan 0.000 0.511 21 S N 2.077 117.805 115.700 0.047 0.000 2.798 21 S HA 0.673 5.143 4.470 0.000 0.000 0.312 21 S C -0.514 174.137 174.600 0.085 0.000 1.122 21 S CA -0.653 57.505 58.200 -0.070 0.000 0.949 21 S CB 1.664 64.747 63.200 -0.196 0.000 1.235 21 S HN 1.008 nan 8.310 nan 0.000 0.552 22 c N 1.364 119.936 118.600 -0.047 0.000 2.993 22 c HA 0.448 5.018 4.570 0.000 0.000 0.298 22 c C -0.487 173.537 174.090 -0.110 0.000 0.906 22 c CA -0.596 55.727 56.329 -0.011 0.000 1.090 22 c CB -1.227 41.297 42.510 0.023 0.000 1.656 22 c HN 1.059 nan 8.230 nan 0.000 0.648 23 K N 2.841 123.163 120.400 -0.131 0.000 2.447 23 K HA 0.530 4.850 4.320 0.000 0.000 0.281 23 K C 0.259 176.784 176.600 -0.124 0.000 1.031 23 K CA 0.670 56.856 56.287 -0.167 0.000 1.019 23 K CB 0.613 33.035 32.500 -0.131 0.000 0.918 23 K HN 0.789 nan 8.250 nan 0.000 0.476 24 A N 3.157 125.869 122.820 -0.179 0.000 2.340 24 A HA 0.646 4.966 4.320 0.000 0.000 0.331 24 A C -0.990 176.499 177.584 -0.159 0.000 1.140 24 A CA -0.534 51.441 52.037 -0.102 0.000 0.801 24 A CB 1.323 20.316 19.000 -0.011 0.000 1.234 24 A HN 0.825 nan 8.150 nan 0.000 0.469 25 S N -0.433 115.213 115.700 -0.091 0.000 2.570 25 S HA 0.748 5.218 4.470 0.000 0.000 0.270 25 S C 0.280 174.880 174.600 0.001 0.000 1.149 25 S CA 0.152 58.295 58.200 -0.094 0.000 0.837 25 S CB 1.194 64.369 63.200 -0.043 0.000 1.124 25 S HN 2.640 nan 8.310 nan 0.000 0.465 26 G N 0.024 108.822 108.800 -0.002 0.000 2.179 26 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 26 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 26 G C -0.310 174.684 174.900 0.156 0.000 0.990 26 G CA 0.613 45.770 45.100 0.095 0.000 0.646 26 G HN 2.133 nan 8.290 nan 0.000 0.517 27 Y N -2.008 118.267 120.300 -0.043 0.000 2.750 27 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 27 Y C -0.065 175.873 175.900 0.062 0.000 1.252 27 Y CA -0.799 57.270 58.100 -0.052 0.000 1.064 27 Y CB 0.239 38.562 38.460 -0.229 0.000 1.321 27 Y HN 0.161 nan 8.280 nan 0.000 0.451 28 T N 3.314 118.000 114.554 0.220 0.000 2.750 28 T HA 0.056 4.406 4.350 0.000 0.000 0.286 28 T C 0.442 175.261 174.700 0.198 0.000 0.911 28 T CA -0.010 62.182 62.100 0.154 0.000 1.130 28 T CB -0.113 68.855 68.868 0.167 0.000 0.873 28 T HN 0.631 nan 8.240 nan 0.000 0.536 29 F N 3.720 123.560 119.950 -0.184 0.000 2.134 29 F HA -0.147 4.380 4.527 0.000 0.000 0.299 29 F C 2.314 178.140 175.800 0.045 0.000 1.097 29 F CA 1.735 59.634 58.000 -0.168 0.000 1.264 29 F CB -0.330 38.536 39.000 -0.225 0.000 1.001 29 F HN 0.562 nan 8.300 nan 0.000 0.479 30 S N -1.257 114.387 115.700 -0.094 0.000 2.607 30 S HA -0.039 4.431 4.470 0.000 0.000 0.224 30 S C 0.999 175.425 174.600 -0.290 0.000 0.969 30 S CA 0.733 58.793 58.200 -0.234 0.000 0.927 30 S CB -0.369 62.807 63.200 -0.040 0.000 0.772 30 S HN 0.380 nan 8.310 nan 0.000 0.533 31 D N 0.337 120.556 120.400 -0.302 0.000 2.349 31 D HA 0.340 4.980 4.640 0.000 0.000 0.214 31 D C -0.583 175.154 176.300 -0.938 0.000 1.063 31 D CA 0.202 53.835 54.000 -0.611 0.000 0.847 31 D CB 0.138 40.494 40.800 -0.739 0.000 0.933 31 D HN 0.407 nan 8.370 nan 0.000 0.513 32 F N -0.703 119.123 119.950 -0.206 0.000 2.588 32 F HA 0.357 4.885 4.527 0.000 0.000 0.310 32 F C -0.016 175.619 175.800 -0.275 0.000 1.082 32 F CA -1.449 56.452 58.000 -0.165 0.000 0.929 32 F CB 0.971 39.925 39.000 -0.077 0.000 1.254 32 F HN -0.274 nan 8.300 nan 0.000 0.455 33 Y N 1.928 122.209 120.300 -0.031 0.000 2.511 33 Y HA 0.263 4.813 4.550 0.000 0.000 0.347 33 Y C 0.434 176.082 175.900 -0.420 0.000 1.257 33 Y CA 0.091 58.026 58.100 -0.276 0.000 1.469 33 Y CB 0.551 38.792 38.460 -0.364 0.000 1.353 33 Y HN 0.506 nan 8.280 nan 0.000 0.617 34 M N 2.341 121.702 119.600 -0.399 0.000 2.393 34 M HA 0.490 4.970 4.480 0.000 0.000 0.299 34 M C -2.155 173.802 176.300 -0.572 0.000 1.103 34 M CA -0.570 54.478 55.300 -0.419 0.000 0.910 34 M CB 1.476 33.977 32.600 -0.164 0.000 1.659 34 M HN 0.591 nan 8.290 nan 0.000 0.445 35 Y N 1.751 121.877 120.300 -0.290 0.000 2.524 35 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 35 Y C -1.452 174.185 175.900 -0.440 0.000 1.012 35 Y CA -0.442 57.535 58.100 -0.207 0.000 1.068 35 Y CB 1.379 39.573 38.460 -0.444 0.000 1.249 35 Y HN 0.672 nan 8.280 nan 0.000 0.468 36 W N 1.173 122.535 121.300 0.104 0.000 2.656 36 W HA 0.765 5.425 4.660 0.000 0.000 0.327 36 W C -1.535 175.026 176.519 0.071 0.000 1.041 36 W CA -0.741 56.629 57.345 0.043 0.000 1.229 36 W CB 1.934 31.398 29.460 0.006 0.000 1.397 36 W HN 0.167 nan 8.180 nan 0.000 0.479 37 V N 3.561 123.709 119.914 0.390 0.000 2.841 37 V HA 0.636 4.756 4.120 0.000 0.000 0.310 37 V C -0.362 175.932 176.094 0.333 0.000 1.090 37 V CA -1.369 61.157 62.300 0.377 0.000 0.930 37 V CB 1.960 34.083 31.823 0.500 0.000 1.014 37 V HN 0.579 nan 8.190 nan 0.000 0.425 38 R N 2.749 123.324 120.500 0.126 0.000 2.803 38 R HA 0.831 5.171 4.340 0.000 0.000 0.276 38 R C -1.077 175.244 176.300 0.034 0.000 0.978 38 R CA -0.836 55.182 56.100 -0.137 0.000 0.939 38 R CB 2.329 32.214 30.300 -0.691 0.000 1.179 38 R HN 0.691 nan 8.270 nan 0.000 0.472 39 Q N 2.317 122.132 119.800 0.025 0.000 2.350 39 Q HA 0.428 4.768 4.340 0.000 0.000 0.255 39 Q C -1.231 174.801 176.000 0.053 0.000 0.951 39 Q CA -0.574 55.291 55.803 0.103 0.000 0.751 39 Q CB 2.067 30.937 28.738 0.221 0.000 1.296 39 Q HN 0.886 nan 8.270 nan 0.000 0.453 40 A N 4.582 127.433 122.820 0.052 0.000 2.492 40 A HA 0.344 4.664 4.320 0.000 0.000 0.236 40 A C -2.198 175.423 177.584 0.062 0.000 1.078 40 A CA -0.813 51.260 52.037 0.060 0.000 0.773 40 A CB -0.341 18.704 19.000 0.075 0.000 1.023 40 A HN 0.608 nan 8.150 nan 0.000 0.504 41 P HA 0.199 nan 4.420 nan 0.000 0.256 41 P C 0.789 178.117 177.300 0.045 0.000 1.189 41 P CA 1.979 65.104 63.100 0.043 0.000 0.808 41 P CB 0.032 31.753 31.700 0.036 0.000 0.793 42 G N 2.204 111.029 108.800 0.041 0.000 2.198 42 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 42 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 42 G C 0.050 174.975 174.900 0.042 0.000 1.025 42 G CA -0.020 45.103 45.100 0.038 0.000 0.769 42 G HN 0.511 nan 8.290 nan 0.000 0.507 43 K N -0.713 119.717 120.400 0.049 0.000 2.395 43 K HA 0.632 4.952 4.320 0.000 0.000 0.245 43 K C 0.921 177.553 176.600 0.052 0.000 1.017 43 K CA -0.485 55.833 56.287 0.051 0.000 0.852 43 K CB 1.591 34.127 32.500 0.061 0.000 1.311 43 K HN 0.277 nan 8.250 nan 0.000 0.452 44 G N 0.826 109.658 108.800 0.053 0.000 2.614 44 G HA2 0.162 4.122 3.960 0.000 0.000 0.239 44 G HA3 0.162 4.122 3.960 0.000 0.000 0.239 44 G C 0.012 174.958 174.900 0.077 0.000 1.240 44 G CA -0.460 44.672 45.100 0.053 0.000 0.842 44 G HN 0.387 nan 8.290 nan 0.000 0.584 45 L N -0.052 121.216 121.223 0.075 0.000 2.483 45 L HA 0.259 4.599 4.340 0.000 0.000 0.275 45 L C 0.676 177.649 176.870 0.172 0.000 1.220 45 L CA 0.450 55.362 54.840 0.120 0.000 0.833 45 L CB 0.728 42.854 42.059 0.112 0.000 1.102 45 L HN 0.634 nan 8.230 nan 0.000 0.490 46 E N 1.770 122.105 120.200 0.225 0.000 2.317 46 E HA 0.111 4.461 4.350 0.000 0.000 0.270 46 E C -1.460 175.341 176.600 0.334 0.000 0.899 46 E CA -0.730 55.835 56.400 0.274 0.000 0.814 46 E CB 0.895 30.746 29.700 0.252 0.000 1.296 46 E HN 0.433 nan 8.360 nan 0.000 0.404 47 W N 5.929 127.356 121.300 0.210 0.000 2.137 47 W HA 0.156 4.816 4.660 0.000 0.000 0.344 47 W C 0.173 176.787 176.519 0.160 0.000 1.286 47 W CA 0.330 57.810 57.345 0.226 0.000 1.240 47 W CB 0.728 30.335 29.460 0.246 0.000 1.141 47 W HN 0.719 nan 8.180 nan 0.000 0.579 48 M N 3.116 122.260 119.600 -0.761 0.000 2.363 48 M HA 0.365 4.845 4.480 0.000 0.000 0.243 48 M C 0.679 176.379 176.300 -1.001 0.000 1.364 48 M CA 0.746 55.532 55.300 -0.857 0.000 1.104 48 M CB 0.936 33.128 32.600 -0.680 0.000 1.570 48 M HN 0.543 nan 8.290 nan 0.000 0.564 49 G N 0.890 108.964 108.800 -1.210 0.000 2.322 49 G HA2 0.492 4.452 3.960 0.000 0.000 0.295 49 G HA3 0.492 4.452 3.960 0.000 0.000 0.295 49 G C -2.286 172.721 174.900 0.180 0.000 1.369 49 G CA -0.840 43.905 45.100 -0.591 0.000 0.821 49 G HN 0.143 nan 8.290 nan 0.000 0.536 50 L N -1.565 119.855 121.223 0.327 0.000 2.357 50 L HA 0.997 5.337 4.340 0.000 0.000 0.244 50 L C -0.192 176.774 176.870 0.161 0.000 1.115 50 L CA -1.045 53.976 54.840 0.303 0.000 0.919 50 L CB 1.445 43.733 42.059 0.382 0.000 1.532 50 L HN 1.227 nan 8.230 nan 0.000 0.416 51 I N -2.561 118.076 120.570 0.111 0.000 3.335 51 I HA 0.500 4.670 4.170 0.000 0.000 0.325 51 I C -2.606 173.478 176.117 -0.054 0.000 1.343 51 I CA -0.992 60.349 61.300 0.068 0.000 0.987 51 I CB 1.813 39.863 38.000 0.083 0.000 1.216 51 I HN 0.573 nan 8.210 nan 0.000 0.437 52 P HA 0.235 nan 4.420 nan 0.000 0.440 52 P C 0.404 177.641 177.300 -0.107 0.000 1.045 52 P CA -0.036 62.972 63.100 -0.152 0.000 1.822 52 P CB 0.771 32.298 31.700 -0.288 0.000 1.238 53 E N 0.692 120.793 120.200 -0.164 0.000 2.033 53 E HA -0.175 4.175 4.350 0.000 0.000 0.199 53 E C 0.497 177.050 176.600 -0.078 0.000 1.011 53 E CA 1.549 57.878 56.400 -0.119 0.000 0.815 53 E CB -0.494 29.113 29.700 -0.155 0.000 0.755 53 E HN 0.277 nan 8.360 nan 0.000 0.451 54 D N -1.366 118.981 120.400 -0.088 0.000 2.398 54 D HA 0.253 4.893 4.640 0.000 0.000 0.210 54 D C 0.369 176.649 176.300 -0.035 0.000 1.094 54 D CA 0.639 54.608 54.000 -0.053 0.000 0.839 54 D CB 0.756 41.525 40.800 -0.051 0.000 0.963 54 D HN 0.119 nan 8.370 nan 0.000 0.506 55 A N 1.199 123.995 122.820 -0.040 0.000 2.832 55 A HA -0.201 4.119 4.320 0.000 0.000 0.280 55 A C -0.203 177.375 177.584 -0.010 0.000 1.464 55 A CA 0.518 52.548 52.037 -0.011 0.000 0.804 55 A CB -1.871 17.137 19.000 0.014 0.000 1.020 55 A HN 0.155 nan 8.150 nan 0.000 0.563 56 D N 1.304 121.689 120.400 -0.025 0.000 2.383 56 D HA 0.405 5.045 4.640 0.000 0.000 0.252 56 D C 0.859 177.158 176.300 -0.002 0.000 1.166 56 D CA 1.515 55.511 54.000 -0.005 0.000 0.879 56 D CB 0.953 41.761 40.800 0.013 0.000 1.164 56 D HN 0.779 nan 8.370 nan 0.000 0.462 57 T N -0.599 113.923 114.554 -0.054 0.000 2.907 57 T HA 0.711 5.061 4.350 0.000 0.000 0.292 57 T C -0.152 174.380 174.700 -0.279 0.000 1.043 57 T CA -1.044 60.954 62.100 -0.171 0.000 1.003 57 T CB 1.911 70.609 68.868 -0.283 0.000 1.084 57 T HN 0.117 nan 8.240 nan 0.000 0.483 58 M N 2.084 121.489 119.600 -0.325 0.000 2.457 58 M HA 0.474 4.954 4.480 0.000 0.000 0.300 58 M C -1.696 174.383 176.300 -0.368 0.000 1.141 58 M CA -0.673 54.499 55.300 -0.213 0.000 0.901 58 M CB 2.323 35.034 32.600 0.185 0.000 1.687 58 M HN 0.867 nan 8.290 nan 0.000 0.449 59 Y N -0.211 120.132 120.300 0.072 0.000 2.545 59 Y HA 0.748 5.298 4.550 0.000 0.000 0.348 59 Y C 0.435 176.347 175.900 0.021 0.000 1.002 59 Y CA -1.369 56.690 58.100 -0.068 0.000 1.039 59 Y CB 1.829 40.293 38.460 0.007 0.000 1.271 59 Y HN 0.784 nan 8.280 nan 0.000 0.467 60 A N 0.945 123.849 122.820 0.140 0.000 2.366 60 A HA 0.102 4.423 4.320 0.000 0.000 0.249 60 A C 1.305 179.075 177.584 0.310 0.000 1.084 60 A CA -0.163 52.062 52.037 0.314 0.000 0.794 60 A CB 0.460 19.701 19.000 0.403 0.000 1.034 60 A HN 1.021 nan 8.150 nan 0.000 0.491 61 E N 0.701 121.039 120.200 0.230 0.000 2.118 61 E HA -0.217 4.133 4.350 0.000 0.000 0.195 61 E C 1.456 178.077 176.600 0.035 0.000 0.992 61 E CA 1.645 58.124 56.400 0.132 0.000 0.804 61 E CB -0.045 29.715 29.700 0.100 0.000 0.741 61 E HN 0.677 nan 8.360 nan 0.000 0.458 62 K N -1.007 119.359 120.400 -0.058 0.000 2.555 62 K HA -0.077 4.243 4.320 0.000 0.000 0.193 62 K C 0.256 176.396 176.600 -0.767 0.000 1.032 62 K CA 0.524 56.553 56.287 -0.429 0.000 1.004 62 K CB 0.139 32.276 32.500 -0.605 0.000 0.804 62 K HN 0.144 nan 8.250 nan 0.000 0.496 63 F N -0.794 119.155 119.950 -0.002 0.000 2.925 63 F HA 0.265 4.792 4.527 0.000 0.000 0.359 63 F C 0.161 175.891 175.800 -0.117 0.000 1.038 63 F CA -0.754 57.206 58.000 -0.066 0.000 1.130 63 F CB 0.332 39.271 39.000 -0.102 0.000 1.093 63 F HN -0.313 nan 8.300 nan 0.000 0.561 64 R N 1.142 121.704 120.500 0.104 0.000 2.583 64 R HA 0.263 4.603 4.340 0.000 0.000 0.274 64 R C 1.272 177.581 176.300 0.015 0.000 0.998 64 R CA 1.096 57.245 56.100 0.081 0.000 1.081 64 R CB -0.241 30.145 30.300 0.145 0.000 0.940 64 R HN 0.435 nan 8.270 nan 0.000 0.413 65 G N 1.892 110.687 108.800 -0.010 0.000 2.198 65 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 65 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 65 G C 0.623 175.497 174.900 -0.043 0.000 1.025 65 G CA 0.787 45.879 45.100 -0.014 0.000 0.769 65 G HN 0.706 nan 8.290 nan 0.000 0.507 66 R N -1.924 118.526 120.500 -0.084 0.000 2.540 66 R HA 0.416 4.756 4.340 0.000 0.000 0.273 66 R C -0.058 176.179 176.300 -0.106 0.000 0.937 66 R CA 0.641 56.703 56.100 -0.064 0.000 1.127 66 R CB 0.829 31.117 30.300 -0.020 0.000 1.745 66 R HN 0.583 nan 8.270 nan 0.000 0.485 67 V N 0.444 120.214 119.914 -0.239 0.000 2.876 67 V HA 0.660 4.780 4.120 0.000 0.000 0.312 67 V C -1.428 174.351 176.094 -0.525 0.000 1.085 67 V CA -0.265 61.825 62.300 -0.349 0.000 0.945 67 V CB 2.343 33.941 31.823 -0.375 0.000 1.017 67 V HN 0.104 nan 8.190 nan 0.000 0.428 68 T N 6.961 121.313 114.554 -0.335 0.000 2.991 68 T HA 0.577 4.927 4.350 0.000 0.000 0.303 68 T C -0.874 173.788 174.700 -0.063 0.000 1.015 68 T CA -0.103 61.904 62.100 -0.154 0.000 1.007 68 T CB 1.049 69.873 68.868 -0.073 0.000 1.034 68 T HN 0.521 nan 8.240 nan 0.000 0.446 69 I N 3.698 124.351 120.570 0.139 0.000 2.378 69 I HA 0.531 4.701 4.170 0.000 0.000 0.291 69 I C 0.795 177.003 176.117 0.152 0.000 0.992 69 I CA -0.588 60.775 61.300 0.105 0.000 1.154 69 I CB 1.862 39.988 38.000 0.210 0.000 1.315 69 I HN 0.707 nan 8.210 nan 0.000 0.448 70 T N 2.197 116.847 114.554 0.160 0.000 2.724 70 T HA 0.913 5.264 4.350 0.000 0.000 0.274 70 T C -0.630 174.249 174.700 0.298 0.000 0.984 70 T CA -1.046 61.166 62.100 0.187 0.000 1.024 70 T CB 2.231 71.173 68.868 0.124 0.000 1.320 70 T HN 0.714 nan 8.240 nan 0.000 0.555 71 A N 1.180 124.179 122.820 0.299 0.000 2.579 71 A HA 0.494 4.814 4.320 0.000 0.000 0.288 71 A C -1.038 176.746 177.584 0.333 0.000 1.079 71 A CA -0.713 51.561 52.037 0.394 0.000 0.889 71 A CB 0.680 19.935 19.000 0.424 0.000 1.439 71 A HN 0.790 nan 8.150 nan 0.000 0.399 72 D N 3.329 123.922 120.400 0.322 0.000 2.367 72 D HA 0.189 4.829 4.640 0.000 0.000 0.255 72 D C 1.742 178.105 176.300 0.106 0.000 1.300 72 D CA 1.069 55.187 54.000 0.197 0.000 0.959 72 D CB 0.724 41.669 40.800 0.242 0.000 1.064 72 D HN 0.587 nan 8.370 nan 0.000 0.509 73 T N -0.098 114.558 114.554 0.171 0.000 2.833 73 T HA -0.221 4.129 4.350 0.000 0.000 0.269 73 T C 1.913 176.650 174.700 0.062 0.000 1.054 73 T CA 1.345 63.571 62.100 0.209 0.000 1.135 73 T CB -0.324 68.653 68.868 0.181 0.000 0.869 73 T HN 0.327 nan 8.240 nan 0.000 0.466 74 S N 2.151 117.866 115.700 0.024 0.000 2.406 74 S HA -0.093 4.378 4.470 0.000 0.000 0.228 74 S C 2.099 176.669 174.600 -0.051 0.000 1.020 74 S CA 1.185 59.382 58.200 -0.006 0.000 0.965 74 S CB -1.113 62.087 63.200 0.002 0.000 0.798 74 S HN 0.779 nan 8.310 nan 0.000 0.488 75 T N -2.228 112.276 114.554 -0.084 0.000 3.105 75 T HA 0.273 4.623 4.350 0.000 0.000 0.253 75 T C -0.312 174.229 174.700 -0.265 0.000 1.047 75 T CA 0.125 62.151 62.100 -0.123 0.000 0.944 75 T CB -0.459 68.370 68.868 -0.065 0.000 1.016 75 T HN 0.163 nan 8.240 nan 0.000 0.544 76 D N 1.028 121.170 120.400 -0.430 0.000 2.708 76 D HA -0.112 4.528 4.640 0.000 0.000 0.236 76 D C -0.502 175.184 176.300 -1.023 0.000 1.146 76 D CA 1.141 54.597 54.000 -0.905 0.000 0.662 76 D CB -1.751 38.745 40.800 -0.507 0.000 1.059 76 D HN 0.504 nan 8.370 nan 0.000 0.428 77 T N -0.328 113.748 114.554 -0.797 0.000 2.863 77 T HA 0.709 5.060 4.350 0.000 0.000 0.285 77 T C 0.590 175.054 174.700 -0.394 0.000 1.009 77 T CA -0.237 61.533 62.100 -0.550 0.000 0.989 77 T CB 2.149 70.767 68.868 -0.416 0.000 1.004 77 T HN 0.181 nan 8.240 nan 0.000 0.455 78 G N 1.306 109.955 108.800 -0.252 0.000 2.452 78 G HA2 0.681 4.641 3.960 0.000 0.000 0.324 78 G HA3 0.681 4.641 3.960 0.000 0.000 0.324 78 G C -1.739 173.125 174.900 -0.060 0.000 1.214 78 G CA -0.487 44.675 45.100 0.105 0.000 0.947 78 G HN 0.547 nan 8.290 nan 0.000 0.478 79 Y N -0.228 120.206 120.300 0.223 0.000 2.659 79 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 79 Y C -0.299 175.452 175.900 -0.248 0.000 1.064 79 Y CA -1.293 56.822 58.100 0.026 0.000 1.141 79 Y CB 2.470 40.915 38.460 -0.025 0.000 1.316 79 Y HN 0.520 nan 8.280 nan 0.000 0.509 80 L N 1.131 122.181 121.223 -0.288 0.000 2.614 80 L HA 0.441 4.781 4.340 0.000 0.000 0.264 80 L C -1.248 175.399 176.870 -0.371 0.000 0.940 80 L CA -0.609 53.879 54.840 -0.587 0.000 0.903 80 L CB 1.885 43.121 42.059 -1.371 0.000 1.306 80 L HN 0.783 nan 8.230 nan 0.000 0.410 81 E N 4.504 124.539 120.200 -0.276 0.000 2.235 81 E HA 0.870 5.220 4.350 0.000 0.000 0.265 81 E C -1.734 174.740 176.600 -0.210 0.000 0.940 81 E CA -0.710 55.565 56.400 -0.207 0.000 0.819 81 E CB 1.638 31.252 29.700 -0.143 0.000 1.206 81 E HN 0.733 nan 8.360 nan 0.000 0.409 82 L N 1.945 123.171 121.223 0.005 0.000 2.612 82 L HA 0.501 4.841 4.340 0.000 0.000 0.256 82 L C -0.464 176.424 176.870 0.029 0.000 0.949 82 L CA -0.759 54.095 54.840 0.024 0.000 0.867 82 L CB 2.180 44.252 42.059 0.021 0.000 1.417 82 L HN 0.598 nan 8.230 nan 0.000 0.414 83 R N -0.289 120.240 120.500 0.047 0.000 3.151 83 R HA 0.487 4.827 4.340 0.000 0.000 0.231 83 R C 0.496 176.830 176.300 0.056 0.000 1.511 83 R CA -0.632 55.492 56.100 0.040 0.000 1.047 83 R CB 1.105 31.426 30.300 0.034 0.000 1.565 83 R HN 0.549 nan 8.270 nan 0.000 0.513 84 S N 0.030 115.759 115.700 0.048 0.000 2.478 84 S HA -0.022 4.448 4.470 0.000 0.000 0.222 84 S C 0.665 175.316 174.600 0.085 0.000 1.008 84 S CA 0.928 59.163 58.200 0.058 0.000 0.928 84 S CB 0.128 63.348 63.200 0.032 0.000 0.781 84 S HN 0.448 nan 8.310 nan 0.000 0.518 85 E N 1.229 121.477 120.200 0.079 0.000 2.465 85 E HA 0.148 4.498 4.350 0.000 0.000 0.191 85 E C 0.411 177.086 176.600 0.125 0.000 1.053 85 E CA 0.125 56.579 56.400 0.090 0.000 0.869 85 E CB 0.149 29.887 29.700 0.064 0.000 0.977 85 E HN 0.366 nan 8.360 nan 0.000 0.483 86 D N -0.124 120.365 120.400 0.149 0.000 2.339 86 D HA -0.001 4.639 4.640 0.000 0.000 0.217 86 D C -0.209 176.245 176.300 0.257 0.000 1.050 86 D CA 0.305 54.436 54.000 0.217 0.000 0.856 86 D CB 0.219 41.145 40.800 0.211 0.000 0.922 86 D HN -0.010 nan 8.370 nan 0.000 0.518 87 T N 1.552 116.230 114.554 0.206 0.000 2.754 87 T HA 0.461 4.811 4.350 0.000 0.000 0.282 87 T C 0.235 175.046 174.700 0.186 0.000 0.923 87 T CA -0.065 62.165 62.100 0.217 0.000 1.164 87 T CB 0.552 69.550 68.868 0.217 0.000 0.873 87 T HN 0.102 nan 8.240 nan 0.000 0.537 88 A N 3.171 126.119 122.820 0.214 0.000 2.564 88 A HA 0.684 5.004 4.320 0.000 0.000 0.291 88 A C -0.833 176.800 177.584 0.082 0.000 1.102 88 A CA -0.864 51.218 52.037 0.074 0.000 0.660 88 A CB 0.903 19.857 19.000 -0.077 0.000 1.283 88 A HN 0.511 nan 8.150 nan 0.000 0.430 89 V N 0.646 120.545 119.914 -0.025 0.000 2.546 89 V HA 0.389 4.509 4.120 0.000 0.000 0.284 89 V C -1.083 174.901 176.094 -0.184 0.000 1.050 89 V CA 0.080 62.346 62.300 -0.057 0.000 0.981 89 V CB 0.507 32.237 31.823 -0.154 0.000 0.990 89 V HN 0.635 nan 8.190 nan 0.000 0.474 90 Y N 3.955 124.192 120.300 -0.106 0.000 2.334 90 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 90 Y C -0.275 175.643 175.900 0.029 0.000 0.960 90 Y CA -0.689 57.449 58.100 0.064 0.000 1.164 90 Y CB 1.035 39.572 38.460 0.130 0.000 1.155 90 Y HN 0.526 nan 8.280 nan 0.000 0.478 91 Y N 1.845 122.360 120.300 0.359 0.000 2.419 91 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 91 Y C 0.339 176.304 175.900 0.108 0.000 1.162 91 Y CA -1.264 57.014 58.100 0.297 0.000 1.174 91 Y CB 1.284 40.009 38.460 0.442 0.000 1.228 91 Y HN 0.669 nan 8.280 nan 0.000 0.473 92 c N 0.745 119.306 118.600 -0.064 0.000 2.455 92 c HA 1.020 5.590 4.570 0.000 0.000 0.320 92 c C -0.279 173.503 174.090 -0.514 0.000 1.226 92 c CA -0.627 55.270 56.329 -0.720 0.000 1.569 92 c CB 0.160 41.827 42.510 -1.404 0.000 2.200 92 c HN 1.054 nan 8.230 nan 0.000 0.491 93 A N 2.365 124.744 122.820 -0.735 0.000 2.486 93 A HA 1.095 5.415 4.320 0.000 0.000 0.289 93 A C -0.327 176.962 177.584 -0.493 0.000 1.176 93 A CA -0.057 51.489 52.037 -0.818 0.000 0.757 93 A CB 1.465 19.483 19.000 -1.637 0.000 1.337 93 A HN 2.605 nan 8.150 nan 0.000 0.423 94 A N -0.626 121.992 122.820 -0.337 0.000 2.529 94 A HA 0.760 5.080 4.320 0.000 0.000 0.296 94 A C -1.827 175.721 177.584 -0.060 0.000 1.205 94 A CA 0.115 52.095 52.037 -0.094 0.000 0.671 94 A CB 1.463 20.379 19.000 -0.139 0.000 1.301 94 A HN 0.920 nan 8.150 nan 0.000 0.450 95 D N -0.671 119.693 120.400 -0.061 0.000 2.978 95 D HA 0.394 5.034 4.640 0.000 0.000 0.268 95 D C -2.397 173.692 176.300 -0.352 0.000 1.252 95 D CA -1.016 52.950 54.000 -0.057 0.000 0.771 95 D CB 0.913 41.797 40.800 0.140 0.000 1.361 95 D HN 0.040 nan 8.370 nan 0.000 0.558 96 P HA 0.036 nan 4.420 nan 0.000 0.236 96 P C 0.558 177.099 177.300 -1.265 0.000 1.172 96 P CA 0.634 62.662 63.100 -1.786 0.000 0.759 96 P CB 0.040 30.504 31.700 -2.061 0.000 0.843 97 W N -0.960 120.138 121.300 -0.337 0.000 2.870 97 W HA 0.225 4.885 4.660 0.000 0.000 0.358 97 W C 0.055 176.565 176.519 -0.016 0.000 1.043 97 W CA 0.005 57.274 57.345 -0.128 0.000 1.692 97 W CB -0.072 29.325 29.460 -0.105 0.000 1.100 97 W HN 0.084 nan 8.180 nan 0.000 0.557 98 E N 0.186 120.487 120.200 0.168 0.000 2.340 98 E HA -0.235 4.115 4.350 0.000 0.000 0.240 98 E C 0.817 177.494 176.600 0.128 0.000 1.154 98 E CA 0.279 56.789 56.400 0.183 0.000 0.717 98 E CB -1.647 28.184 29.700 0.219 0.000 1.250 98 E HN 0.271 nan 8.360 nan 0.000 0.386 99 L N -0.906 120.379 121.223 0.103 0.000 2.121 99 L HA 0.144 4.484 4.340 0.000 0.000 0.200 99 L C 1.066 177.929 176.870 -0.012 0.000 1.132 99 L CA 0.369 55.234 54.840 0.043 0.000 0.782 99 L CB -0.172 41.905 42.059 0.030 0.000 0.940 99 L HN 0.052 nan 8.230 nan 0.000 0.458 100 F N 2.073 121.873 119.950 -0.249 0.000 2.490 100 F HA 0.063 4.590 4.527 0.000 0.000 0.357 100 F C 1.235 176.976 175.800 -0.098 0.000 1.166 100 F CA -0.562 57.232 58.000 -0.342 0.000 1.116 100 F CB -0.833 37.763 39.000 -0.674 0.000 1.171 100 F HN 0.091 nan 8.300 nan 0.000 0.576 101 N N 2.007 120.769 118.700 0.103 0.000 2.349 101 N HA -0.046 4.694 4.740 0.000 0.000 0.180 101 N C -0.096 175.538 175.510 0.207 0.000 1.024 101 N CA 0.708 53.861 53.050 0.172 0.000 0.869 101 N CB 0.390 38.993 38.487 0.193 0.000 1.022 101 N HN 0.243 nan 8.380 nan 0.000 0.433 102 V N -1.680 118.266 119.914 0.053 0.000 2.532 102 V HA 0.694 4.814 4.120 0.000 0.000 0.295 102 V C -0.937 175.105 176.094 -0.086 0.000 1.041 102 V CA -0.894 61.458 62.300 0.086 0.000 0.926 102 V CB 1.204 33.049 31.823 0.037 0.000 0.992 102 V HN 0.067 nan 8.190 nan 0.000 0.457 103 W N 1.351 122.675 121.300 0.041 0.000 2.975 103 W HA 0.820 5.480 4.660 0.000 0.000 0.342 103 W C 0.481 177.034 176.519 0.057 0.000 1.168 103 W CA -0.275 57.093 57.345 0.039 0.000 1.141 103 W CB 2.117 31.611 29.460 0.056 0.000 1.445 103 W HN 0.983 nan 8.180 nan 0.000 0.560 104 G N 0.569 109.575 108.800 0.344 0.000 2.502 104 G HA2 0.316 4.276 3.960 0.000 0.000 0.305 104 G HA3 0.316 4.276 3.960 0.000 0.000 0.305 104 G C 0.464 175.525 174.900 0.269 0.000 1.190 104 G CA -0.420 44.812 45.100 0.221 0.000 0.933 104 G HN 0.486 nan 8.290 nan 0.000 0.503 105 Q N -0.144 119.749 119.800 0.156 0.000 2.369 105 Q HA 0.232 4.572 4.340 0.000 0.000 0.206 105 Q C 0.799 176.838 176.000 0.066 0.000 0.963 105 Q CA 1.157 57.033 55.803 0.121 0.000 0.894 105 Q CB -0.200 28.580 28.738 0.071 0.000 0.965 105 Q HN 1.804 nan 8.270 nan 0.000 0.475 106 G N -0.301 108.504 108.800 0.007 0.000 2.587 106 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 106 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 106 G C -1.036 173.816 174.900 -0.081 0.000 1.236 106 G CA -0.338 44.636 45.100 -0.209 0.000 0.820 106 G HN 0.155 nan 8.290 nan 0.000 0.645 107 T N 1.456 115.974 114.554 -0.060 0.000 2.985 107 T HA 0.456 4.806 4.350 0.000 0.000 0.315 107 T C -0.159 174.579 174.700 0.064 0.000 1.001 107 T CA -0.442 61.674 62.100 0.028 0.000 1.016 107 T CB 1.331 70.248 68.868 0.082 0.000 0.993 107 T HN 1.120 nan 8.240 nan 0.000 0.454 108 L N 5.527 126.766 121.223 0.026 0.000 2.433 108 L HA 0.502 4.842 4.340 0.000 0.000 0.275 108 L C -0.682 176.230 176.870 0.069 0.000 1.128 108 L CA 0.229 55.099 54.840 0.050 0.000 0.875 108 L CB 0.283 42.342 42.059 -0.001 0.000 1.171 108 L HN 0.407 nan 8.230 nan 0.000 0.463 109 V N 4.949 124.951 119.914 0.146 0.000 2.378 109 V HA 0.456 4.576 4.120 0.000 0.000 0.288 109 V C -0.107 176.070 176.094 0.139 0.000 1.016 109 V CA -0.433 61.927 62.300 0.100 0.000 0.840 109 V CB 1.427 33.258 31.823 0.014 0.000 0.994 109 V HN 0.872 nan 8.190 nan 0.000 0.431 110 S N 4.350 120.109 115.700 0.100 0.000 2.438 110 S HA 0.602 5.072 4.470 0.000 0.000 0.316 110 S C -0.330 174.424 174.600 0.256 0.000 1.084 110 S CA -0.573 57.720 58.200 0.156 0.000 1.107 110 S CB 1.547 64.732 63.200 -0.024 0.000 0.981 110 S HN 0.440 nan 8.310 nan 0.000 0.466 111 V N 2.855 122.928 119.914 0.265 0.000 2.326 111 V HA 0.729 4.849 4.120 0.000 0.000 0.281 111 V C 0.108 176.306 176.094 0.173 0.000 1.015 111 V CA -0.258 62.164 62.300 0.205 0.000 0.823 111 V CB 0.974 32.876 31.823 0.131 0.000 1.009 111 V HN 0.824 nan 8.190 nan 0.000 0.436 112 S N 2.617 118.377 115.700 0.100 0.000 2.705 112 S HA 0.488 4.958 4.470 0.000 0.000 0.280 112 S C 1.010 175.489 174.600 -0.202 0.000 1.174 112 S CA 0.059 58.181 58.200 -0.129 0.000 0.823 112 S CB 2.292 65.235 63.200 -0.429 0.000 1.162 112 S HN 0.536 nan 8.310 nan 0.000 0.487 113 S N 0.815 116.368 115.700 -0.246 0.000 2.395 113 S HA 0.276 4.746 4.470 0.000 0.000 0.225 113 S C 0.915 175.369 174.600 -0.242 0.000 1.027 113 S CA 0.722 58.807 58.200 -0.191 0.000 0.965 113 S CB -0.388 62.721 63.200 -0.151 0.000 0.812 113 S HN 0.878 nan 8.310 nan 0.000 0.482 114 A N 1.113 123.683 122.820 -0.417 0.000 2.296 114 A HA 0.645 4.965 4.320 0.000 0.000 0.264 114 A C 0.374 177.748 177.584 -0.350 0.000 1.097 114 A CA -0.277 51.524 52.037 -0.393 0.000 0.811 114 A CB 0.536 19.253 19.000 -0.472 0.000 1.072 114 A HN 0.248 nan 8.150 nan 0.000 0.495 115 S N -1.368 114.261 115.700 -0.118 0.000 2.689 115 S HA 0.545 5.015 4.470 0.000 0.000 0.306 115 S C 0.045 174.777 174.600 0.220 0.000 1.104 115 S CA -0.398 57.849 58.200 0.078 0.000 0.973 115 S CB 0.918 64.150 63.200 0.054 0.000 1.121 115 S HN 0.789 nan 8.310 nan 0.000 0.523 116 T N 3.792 118.520 114.554 0.291 0.000 2.750 116 T HA 0.078 4.428 4.350 0.000 0.000 0.277 116 T C -0.259 174.538 174.700 0.162 0.000 0.996 116 T CA 0.819 63.085 62.100 0.276 0.000 1.195 116 T CB -0.314 68.674 68.868 0.199 0.000 0.963 116 T HN 0.268 nan 8.240 nan 0.000 0.516 117 K N 2.623 123.107 120.400 0.140 0.000 2.535 117 K HA 0.439 4.759 4.320 0.000 0.000 0.250 117 K C 0.353 176.893 176.600 -0.101 0.000 0.948 117 K CA -0.554 55.752 56.287 0.030 0.000 0.796 117 K CB 1.978 34.502 32.500 0.041 0.000 1.216 117 K HN 0.702 nan 8.250 nan 0.000 0.432 118 G N 3.813 112.520 108.800 -0.156 0.000 2.690 118 G HA2 0.200 4.160 3.960 0.000 0.000 0.239 118 G HA3 0.200 4.160 3.960 0.000 0.000 0.239 118 G C -2.417 172.383 174.900 -0.167 0.000 1.233 118 G CA -0.556 44.382 45.100 -0.271 0.000 0.847 118 G HN 0.318 nan 8.290 nan 0.000 0.588 119 P HA 0.333 nan 4.420 nan 0.000 0.281 119 P C -0.695 176.521 177.300 -0.140 0.000 1.249 119 P CA -0.532 62.516 63.100 -0.088 0.000 0.810 119 P CB 1.569 33.173 31.700 -0.160 0.000 1.008 120 S N 0.753 116.346 115.700 -0.178 0.000 2.461 120 S HA 0.341 4.811 4.470 0.000 0.000 0.322 120 S C -0.144 173.953 174.600 -0.837 0.000 1.063 120 S CA -0.614 57.333 58.200 -0.422 0.000 1.120 120 S CB 0.192 63.227 63.200 -0.276 0.000 0.968 120 S HN 0.126 nan 8.310 nan 0.000 0.467 121 V N 4.688 124.181 119.914 -0.703 0.000 2.432 121 V HA 0.487 4.607 4.120 0.000 0.000 0.275 121 V C -0.777 174.914 176.094 -0.672 0.000 1.043 121 V CA -0.382 61.581 62.300 -0.562 0.000 0.925 121 V CB -0.137 31.524 31.823 -0.270 0.000 0.985 121 V HN 0.679 nan 8.190 nan 0.000 0.466 122 F N 5.109 125.076 119.950 0.029 0.000 2.518 122 F HA 0.616 5.143 4.527 0.000 0.000 0.323 122 F C -2.184 173.642 175.800 0.044 0.000 1.129 122 F CA -3.013 55.007 58.000 0.032 0.000 0.920 122 F CB 1.391 40.411 39.000 0.034 0.000 1.160 122 F HN 0.309 nan 8.300 nan 0.000 0.440 123 P HA 0.262 nan 4.420 nan 0.000 0.271 123 P C -0.709 176.683 177.300 0.154 0.000 1.238 123 P CA -0.161 63.032 63.100 0.155 0.000 0.794 123 P CB 0.639 32.417 31.700 0.131 0.000 0.959 124 L N 0.094 121.404 121.223 0.146 0.000 2.470 124 L HA 0.476 4.816 4.340 0.000 0.000 0.256 124 L C 0.050 176.986 176.870 0.109 0.000 1.357 124 L CA -0.649 54.264 54.840 0.121 0.000 0.902 124 L CB 0.873 43.007 42.059 0.125 0.000 1.121 124 L HN 0.333 nan 8.230 nan 0.000 0.507 125 A N 2.017 124.894 122.820 0.095 0.000 2.304 125 A HA 0.779 5.099 4.320 0.000 0.000 0.271 125 A C -2.286 175.337 177.584 0.065 0.000 1.091 125 A CA -1.071 51.019 52.037 0.089 0.000 0.812 125 A CB -0.113 18.938 19.000 0.084 0.000 1.056 125 A HN 0.326 nan 8.150 nan 0.000 0.489 126 P HA 0.117 nan 4.420 nan 0.000 0.268 126 P C 0.673 177.995 177.300 0.036 0.000 1.205 126 P CA 0.244 63.369 63.100 0.042 0.000 0.771 126 P CB 0.900 32.629 31.700 0.047 0.000 0.858 127 S N 1.315 117.030 115.700 0.026 0.000 2.341 127 S HA -0.030 4.440 4.470 0.000 0.000 0.204 127 S C 0.666 175.279 174.600 0.021 0.000 1.038 127 S CA 0.572 58.785 58.200 0.021 0.000 1.013 127 S CB -1.036 62.173 63.200 0.015 0.000 0.994 127 S HN 0.570 nan 8.310 nan 0.000 0.430 128 S N 2.682 118.392 115.700 0.017 0.000 2.457 128 S HA 0.533 5.003 4.470 0.000 0.000 0.289 128 S C -0.157 174.455 174.600 0.019 0.000 1.163 128 S CA -1.049 57.161 58.200 0.016 0.000 1.078 128 S CB 1.286 64.493 63.200 0.012 0.000 0.987 128 S HN 0.703 nan 8.310 nan 0.000 0.482 129 K N 1.676 122.089 120.400 0.022 0.000 2.552 129 K HA 0.439 4.759 4.320 0.000 0.000 0.288 129 K C 0.544 177.157 176.600 0.023 0.000 0.976 129 K CA -0.792 55.511 56.287 0.027 0.000 1.407 129 K CB -0.579 31.941 32.500 0.034 0.000 1.832 129 K HN 0.419 nan 8.250 nan 0.000 0.806 130 S N 0.426 116.140 115.700 0.024 0.000 3.911 130 S HA 0.045 4.515 4.470 0.000 0.000 0.188 130 S C -0.595 174.014 174.600 0.016 0.000 1.147 130 S CA 0.151 58.364 58.200 0.021 0.000 0.961 130 S CB -1.517 61.696 63.200 0.023 0.000 1.582 130 S HN 0.567 nan 8.310 nan 0.000 0.458 131 T N -0.058 114.504 114.554 0.014 0.000 3.524 131 T HA 0.085 4.435 4.350 0.000 0.000 0.300 131 T C 1.010 175.715 174.700 0.009 0.000 0.872 131 T CA -0.137 61.969 62.100 0.011 0.000 0.888 131 T CB 0.060 68.934 68.868 0.010 0.000 1.216 131 T HN 0.373 nan 8.240 nan 0.000 0.724 132 S N 0.695 116.401 115.700 0.010 0.000 2.790 132 S HA 0.606 5.076 4.470 0.000 0.000 0.162 132 S C 1.381 175.984 174.600 0.006 0.000 0.792 132 S CA 0.218 58.423 58.200 0.008 0.000 1.089 132 S CB -0.484 62.721 63.200 0.008 0.000 0.666 132 S HN 0.522 nan 8.310 nan 0.000 0.521 133 G N -0.362 108.441 108.800 0.006 0.000 2.782 133 G HA2 0.503 4.463 3.960 0.000 0.000 0.201 133 G HA3 0.503 4.463 3.960 0.000 0.000 0.201 133 G C 0.634 175.537 174.900 0.004 0.000 1.374 133 G CA 0.123 45.225 45.100 0.003 0.000 1.039 133 G HN 0.589 nan 8.290 nan 0.000 0.576 134 G N -2.041 106.760 108.800 0.001 0.000 2.748 134 G HA2 0.401 4.361 3.960 0.000 0.000 0.204 134 G HA3 0.401 4.361 3.960 0.000 0.000 0.204 134 G C 0.191 175.091 174.900 0.000 0.000 1.095 134 G CA 0.597 45.699 45.100 0.002 0.000 0.775 134 G HN 0.673 nan 8.290 nan 0.000 0.531 135 T N 0.377 114.927 114.554 -0.006 0.000 2.971 135 T HA 0.681 5.031 4.350 0.000 0.000 0.304 135 T C -0.942 173.747 174.700 -0.019 0.000 1.038 135 T CA -0.115 61.976 62.100 -0.015 0.000 1.007 135 T CB 2.055 70.908 68.868 -0.024 0.000 1.055 135 T HN 0.398 nan 8.240 nan 0.000 0.451 136 A N 1.894 124.699 122.820 -0.025 0.000 2.401 136 A HA 0.953 5.273 4.320 0.000 0.000 0.310 136 A C -0.141 177.413 177.584 -0.051 0.000 1.075 136 A CA -0.829 51.193 52.037 -0.024 0.000 0.746 136 A CB 1.219 20.217 19.000 -0.004 0.000 1.277 136 A HN 1.077 nan 8.150 nan 0.000 0.425 137 A N 0.543 123.337 122.820 -0.044 0.000 2.286 137 A HA 0.785 5.105 4.320 0.000 0.000 0.286 137 A C -0.538 177.017 177.584 -0.048 0.000 1.097 137 A CA -0.153 51.849 52.037 -0.059 0.000 0.821 137 A CB 0.674 19.652 19.000 -0.037 0.000 1.076 137 A HN 1.936 nan 8.150 nan 0.000 0.490 138 L N -0.382 120.798 121.223 -0.072 0.000 2.838 138 L HA 0.843 5.183 4.340 0.000 0.000 0.266 138 L C -0.066 176.803 176.870 -0.001 0.000 1.040 138 L CA 0.974 55.794 54.840 -0.033 0.000 0.906 138 L CB 1.630 43.632 42.059 -0.095 0.000 1.501 138 L HN 1.840 nan 8.230 nan 0.000 0.407 139 G N -0.134 108.765 108.800 0.165 0.000 2.343 139 G HA2 0.404 4.364 3.960 0.000 0.000 0.289 139 G HA3 0.404 4.364 3.960 0.000 0.000 0.289 139 G C -1.644 173.495 174.900 0.397 0.000 1.295 139 G CA -0.081 45.247 45.100 0.381 0.000 0.869 139 G HN 0.876 nan 8.290 nan 0.000 0.522 140 c N -1.001 117.841 118.600 0.404 0.000 2.505 140 c HA 0.916 5.486 4.570 0.000 0.000 0.358 140 c C -0.384 173.809 174.090 0.172 0.000 1.226 140 c CA -0.584 55.866 56.329 0.202 0.000 1.900 140 c CB 1.154 43.695 42.510 0.051 0.000 2.306 140 c HN 1.009 nan 8.230 nan 0.000 0.512 141 L N 1.303 122.596 121.223 0.117 0.000 2.441 141 L HA 0.666 5.006 4.340 0.000 0.000 0.270 141 L C -1.012 175.890 176.870 0.052 0.000 0.973 141 L CA -0.005 54.910 54.840 0.124 0.000 0.842 141 L CB 1.406 43.574 42.059 0.181 0.000 1.239 141 L HN 0.524 nan 8.230 nan 0.000 0.406 142 V N 5.281 125.231 119.914 0.059 0.000 2.304 142 V HA 0.463 4.583 4.120 0.000 0.000 0.269 142 V C 0.222 176.402 176.094 0.145 0.000 1.036 142 V CA -0.509 61.795 62.300 0.007 0.000 0.840 142 V CB 0.725 32.506 31.823 -0.070 0.000 1.036 142 V HN 0.772 nan 8.190 nan 0.000 0.466 143 K N 2.601 123.073 120.400 0.120 0.000 2.166 143 K HA 0.416 4.737 4.320 0.000 0.000 0.245 143 K C -0.712 176.037 176.600 0.249 0.000 0.967 143 K CA -0.666 55.760 56.287 0.231 0.000 0.863 143 K CB 1.015 33.684 32.500 0.283 0.000 1.107 143 K HN 0.635 nan 8.250 nan 0.000 0.436 144 D N 1.950 122.492 120.400 0.236 0.000 3.617 144 D HA -0.242 4.398 4.640 0.000 0.000 0.226 144 D C -1.321 175.117 176.300 0.230 0.000 1.125 144 D CA 1.476 55.572 54.000 0.160 0.000 1.083 144 D CB -0.936 39.935 40.800 0.118 0.000 0.833 144 D HN 0.528 nan 8.370 nan 0.000 0.399 145 Y N -0.473 119.891 120.300 0.107 0.000 2.670 145 Y HA 0.786 5.336 4.550 0.000 0.000 0.334 145 Y C -1.640 174.449 175.900 0.314 0.000 1.185 145 Y CA -1.680 56.491 58.100 0.118 0.000 1.053 145 Y CB 1.510 40.026 38.460 0.093 0.000 1.298 145 Y HN 0.088 nan 8.280 nan 0.000 0.459 146 F N 2.037 122.123 119.950 0.226 0.000 2.680 146 F HA 0.660 5.187 4.527 0.000 0.000 0.315 146 F C -3.173 172.847 175.800 0.367 0.000 1.099 146 F CA -1.629 56.470 58.000 0.164 0.000 1.033 146 F CB 2.057 41.001 39.000 -0.095 0.000 1.285 146 F HN 0.405 nan 8.300 nan 0.000 0.457 147 P HA 0.329 nan 4.420 nan 0.000 0.344 147 P C -0.897 176.463 177.300 0.099 0.000 1.282 147 P CA -0.280 62.483 63.100 -0.562 0.000 0.769 147 P CB 0.811 31.967 31.700 -0.907 0.000 1.561 148 E N -0.143 120.080 120.200 0.039 0.000 2.369 148 E HA 0.248 4.598 4.350 0.000 0.000 0.255 148 E C -1.946 174.579 176.600 -0.125 0.000 1.172 148 E CA -1.029 55.355 56.400 -0.026 0.000 0.932 148 E CB -0.649 28.940 29.700 -0.185 0.000 1.040 148 E HN 0.325 nan 8.360 nan 0.000 0.454 149 P HA 0.342 nan 4.420 nan 0.000 0.310 149 P C -1.078 176.116 177.300 -0.176 0.000 1.309 149 P CA -0.656 62.378 63.100 -0.111 0.000 0.769 149 P CB 0.844 32.487 31.700 -0.095 0.000 1.327 150 V N -0.766 119.072 119.914 -0.127 0.000 2.697 150 V HA 0.422 4.543 4.120 0.000 0.000 0.296 150 V C -1.274 174.759 176.094 -0.102 0.000 1.140 150 V CA -0.295 61.904 62.300 -0.169 0.000 0.921 150 V CB 1.169 32.817 31.823 -0.290 0.000 1.036 150 V HN 0.738 nan 8.190 nan 0.000 0.438 151 T N 4.067 118.570 114.554 -0.085 0.000 2.837 151 T HA 0.824 5.174 4.350 0.000 0.000 0.285 151 T C -0.494 174.174 174.700 -0.054 0.000 0.984 151 T CA -0.702 61.366 62.100 -0.053 0.000 1.049 151 T CB 1.654 70.497 68.868 -0.043 0.000 0.947 151 T HN 0.783 nan 8.240 nan 0.000 0.472 152 V N 2.830 122.728 119.914 -0.027 0.000 2.588 152 V HA 0.750 4.870 4.120 0.000 0.000 0.304 152 V C 0.190 176.292 176.094 0.013 0.000 1.042 152 V CA -0.746 61.531 62.300 -0.039 0.000 0.877 152 V CB 1.695 33.515 31.823 -0.004 0.000 0.996 152 V HN 1.269 nan 8.190 nan 0.000 0.425 153 S N 2.551 118.220 115.700 -0.051 0.000 2.810 153 S HA 0.856 5.326 4.470 0.000 0.000 0.315 153 S C -1.851 172.721 174.600 -0.046 0.000 1.138 153 S CA -0.761 57.476 58.200 0.062 0.000 0.889 153 S CB 2.025 65.247 63.200 0.037 0.000 1.236 153 S HN 0.522 nan 8.310 nan 0.000 0.548 154 W N 0.539 121.848 121.300 0.016 0.000 3.042 154 W HA 0.535 5.195 4.660 -0.000 0.000 0.337 154 W C -0.579 175.969 176.519 0.049 0.000 1.086 154 W CA -0.274 57.095 57.345 0.039 0.000 1.236 154 W CB 0.875 30.360 29.460 0.042 0.000 1.381 154 W HN 0.842 nan 8.180 nan 0.000 0.472 155 N N 1.666 120.493 118.700 0.212 0.000 2.758 155 N HA -0.230 4.511 4.740 0.000 0.000 0.248 155 N C 0.220 175.783 175.510 0.088 0.000 1.076 155 N CA 1.618 54.757 53.050 0.148 0.000 0.696 155 N CB -1.726 36.876 38.487 0.192 0.000 0.979 155 N HN 0.500 nan 8.380 nan 0.000 0.550 156 S N -2.961 112.768 115.700 0.049 0.000 3.561 156 S HA -0.104 4.367 4.470 0.000 0.000 0.318 156 S C 1.276 175.900 174.600 0.041 0.000 1.181 156 S CA 1.706 59.922 58.200 0.027 0.000 0.916 156 S CB -1.577 61.634 63.200 0.018 0.000 0.966 156 S HN 1.806 nan 8.310 nan 0.000 0.550 157 G N -0.878 107.964 108.800 0.069 0.000 2.159 157 G HA2 -0.023 3.937 3.960 0.000 0.000 0.227 157 G HA3 -0.023 3.937 3.960 0.000 0.000 0.227 157 G C 0.723 175.666 174.900 0.071 0.000 0.986 157 G CA 0.885 46.025 45.100 0.066 0.000 0.651 157 G HN 1.568 nan 8.290 nan 0.000 0.523 158 A N -0.690 122.183 122.820 0.088 0.000 1.878 158 A HA 0.607 4.927 4.320 0.000 0.000 0.213 158 A C 1.304 178.943 177.584 0.092 0.000 1.192 158 A CA 1.590 53.675 52.037 0.080 0.000 0.619 158 A CB -0.000 19.047 19.000 0.079 0.000 0.837 158 A HN 1.261 nan 8.150 nan 0.000 0.446 159 L N 2.247 123.554 121.223 0.140 0.000 2.302 159 L HA 0.373 4.713 4.340 0.000 0.000 0.285 159 L C 0.426 177.342 176.870 0.076 0.000 1.090 159 L CA 0.797 55.708 54.840 0.119 0.000 0.866 159 L CB 0.500 42.669 42.059 0.184 0.000 1.244 159 L HN 0.240 nan 8.230 nan 0.000 0.435 160 T N -0.684 113.884 114.554 0.024 0.000 3.374 160 T HA 0.320 4.670 4.350 0.000 0.000 0.267 160 T C 0.210 174.876 174.700 -0.056 0.000 0.996 160 T CA -0.318 61.775 62.100 -0.012 0.000 0.977 160 T CB -0.139 68.731 68.868 0.003 0.000 1.149 160 T HN 0.436 nan 8.240 nan 0.000 0.517 161 S N 0.335 115.989 115.700 -0.076 0.000 2.707 161 S HA 0.592 5.062 4.470 0.000 0.000 0.312 161 S C 1.131 175.664 174.600 -0.111 0.000 1.116 161 S CA 0.401 58.554 58.200 -0.079 0.000 1.078 161 S CB 0.208 63.381 63.200 -0.045 0.000 0.997 161 S HN 1.300 nan 8.310 nan 0.000 0.477 162 G N 2.737 111.479 108.800 -0.097 0.000 2.157 162 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 162 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 162 G C 0.019 174.895 174.900 -0.041 0.000 0.979 162 G CA 0.030 45.104 45.100 -0.043 0.000 0.650 162 G HN 1.077 nan 8.290 nan 0.000 0.529 163 V N 0.928 120.731 119.914 -0.185 0.000 2.508 163 V HA 0.480 4.600 4.120 0.000 0.000 0.281 163 V C 0.357 176.286 176.094 -0.275 0.000 1.041 163 V CA 0.044 62.202 62.300 -0.236 0.000 1.016 163 V CB 0.974 32.664 31.823 -0.221 0.000 0.984 163 V HN 0.389 nan 8.190 nan 0.000 0.478 164 H N 1.483 120.438 119.070 -0.191 0.000 2.716 164 H HA 0.334 4.890 4.556 0.000 0.000 0.260 164 H C -0.044 175.140 175.328 -0.239 0.000 1.280 164 H CA -0.331 55.553 56.048 -0.275 0.000 1.506 164 H CB 0.969 30.501 29.762 -0.385 0.000 1.514 164 H HN 0.617 nan 8.280 nan 0.000 0.502 165 T N 4.255 118.761 114.554 -0.079 0.000 2.863 165 T HA 0.139 4.489 4.350 0.000 0.000 0.299 165 T C 0.305 175.009 174.700 0.007 0.000 0.973 165 T CA -0.349 61.782 62.100 0.053 0.000 0.994 165 T CB -0.606 68.309 68.868 0.079 0.000 0.961 165 T HN 0.232 nan 8.240 nan 0.000 0.552 166 F N 4.016 124.029 119.950 0.105 0.000 2.545 166 F HA 0.264 4.791 4.527 0.000 0.000 0.348 166 F C -1.434 174.412 175.800 0.076 0.000 1.163 166 F CA -1.964 56.089 58.000 0.089 0.000 1.331 166 F CB -0.195 38.860 39.000 0.091 0.000 1.138 166 F HN 0.339 nan 8.300 nan 0.000 0.602 167 P HA 0.207 nan 4.420 nan 0.000 0.272 167 P C -0.914 176.488 177.300 0.170 0.000 1.223 167 P CA -0.389 62.802 63.100 0.151 0.000 0.784 167 P CB 0.518 32.286 31.700 0.114 0.000 0.923 168 A N 1.883 124.778 122.820 0.125 0.000 2.346 168 A HA 0.501 4.821 4.320 0.000 0.000 0.252 168 A C -0.027 177.634 177.584 0.129 0.000 1.089 168 A CA -0.113 52.018 52.037 0.157 0.000 0.797 168 A CB -0.079 19.001 19.000 0.134 0.000 1.047 168 A HN 0.464 nan 8.150 nan 0.000 0.494 169 V N -0.419 119.607 119.914 0.188 0.000 2.709 169 V HA 0.678 4.798 4.120 0.000 0.000 0.308 169 V C -0.423 175.831 176.094 0.267 0.000 1.062 169 V CA -0.849 61.561 62.300 0.183 0.000 0.901 169 V CB 1.192 33.093 31.823 0.130 0.000 1.003 169 V HN 0.993 nan 8.190 nan 0.000 0.425 170 L N 3.490 124.877 121.223 0.273 0.000 2.305 170 L HA 0.538 4.878 4.340 0.000 0.000 0.281 170 L C 0.394 177.314 176.870 0.084 0.000 1.085 170 L CA 0.177 55.142 54.840 0.209 0.000 0.813 170 L CB 1.155 43.350 42.059 0.226 0.000 1.157 170 L HN 0.897 nan 8.230 nan 0.000 0.436 171 Q N 1.585 121.396 119.800 0.019 0.000 2.162 171 Q HA 0.227 4.567 4.340 0.000 0.000 0.197 171 Q C 1.152 177.143 176.000 -0.015 0.000 1.013 171 Q CA 0.049 55.857 55.803 0.009 0.000 1.040 171 Q CB 1.159 29.899 28.738 0.003 0.000 1.114 171 Q HN 0.825 nan 8.270 nan 0.000 0.547 172 S N -1.049 114.644 115.700 -0.012 0.000 2.515 172 S HA -0.118 4.352 4.470 0.000 0.000 0.231 172 S C 1.601 176.176 174.600 -0.043 0.000 0.987 172 S CA 1.049 59.236 58.200 -0.021 0.000 0.936 172 S CB -0.222 62.971 63.200 -0.012 0.000 0.766 172 S HN 0.588 nan 8.310 nan 0.000 0.528 173 S N 0.365 116.032 115.700 -0.055 0.000 2.486 173 S HA 0.472 4.942 4.470 0.000 0.000 0.220 173 S C 1.553 176.072 174.600 -0.134 0.000 1.011 173 S CA 0.332 58.485 58.200 -0.078 0.000 0.921 173 S CB -0.418 62.745 63.200 -0.060 0.000 0.785 173 S HN 1.433 nan 8.310 nan 0.000 0.517 174 G N 0.808 109.513 108.800 -0.159 0.000 2.140 174 G HA2 -0.149 3.812 3.960 0.000 0.000 0.211 174 G HA3 -0.149 3.812 3.960 0.000 0.000 0.211 174 G C -0.363 174.311 174.900 -0.377 0.000 1.013 174 G CA 0.019 44.961 45.100 -0.262 0.000 0.705 174 G HN 0.507 nan 8.290 nan 0.000 0.508 175 L N 0.137 121.189 121.223 -0.284 0.000 2.381 175 L HA 0.553 4.893 4.340 0.000 0.000 0.274 175 L C 0.595 177.296 176.870 -0.282 0.000 0.988 175 L CA -1.471 53.188 54.840 -0.301 0.000 0.824 175 L CB 1.326 43.303 42.059 -0.138 0.000 1.263 175 L HN 0.188 nan 8.230 nan 0.000 0.410 176 Y N 1.002 121.132 120.300 -0.283 0.000 2.335 176 Y HA 0.233 4.783 4.550 0.000 0.000 0.348 176 Y C 0.972 176.779 175.900 -0.155 0.000 1.280 176 Y CA 0.113 58.000 58.100 -0.356 0.000 1.504 176 Y CB 0.862 38.896 38.460 -0.709 0.000 1.366 176 Y HN 0.500 nan 8.280 nan 0.000 0.621 177 S N 1.697 117.597 115.700 0.333 0.000 2.317 177 S HA 0.341 4.811 4.470 0.000 0.000 0.208 177 S C -1.185 173.609 174.600 0.324 0.000 0.849 177 S CA -0.844 57.587 58.200 0.384 0.000 1.042 177 S CB -0.692 62.645 63.200 0.229 0.000 1.316 177 S HN 0.583 nan 8.310 nan 0.000 0.386 178 L N 2.356 123.800 121.223 0.368 0.000 2.657 178 L HA 1.060 5.400 4.340 0.000 0.000 0.240 178 L C -0.096 176.896 176.870 0.203 0.000 1.151 178 L CA -0.433 54.561 54.840 0.256 0.000 0.831 178 L CB 0.571 42.778 42.059 0.246 0.000 1.539 178 L HN 0.575 nan 8.230 nan 0.000 0.511 179 S N -1.568 114.268 115.700 0.228 0.000 2.605 179 S HA 0.526 4.996 4.470 0.000 0.000 0.279 179 S C -0.799 174.016 174.600 0.359 0.000 1.166 179 S CA -0.523 57.813 58.200 0.227 0.000 0.975 179 S CB 0.595 63.873 63.200 0.130 0.000 1.111 179 S HN 0.958 nan 8.310 nan 0.000 0.465 180 S N 1.829 117.730 115.700 0.334 0.000 2.525 180 S HA 0.873 5.343 4.470 0.000 0.000 0.290 180 S C 0.006 174.854 174.600 0.413 0.000 1.152 180 S CA -0.078 58.368 58.200 0.411 0.000 1.072 180 S CB 0.800 64.296 63.200 0.494 0.000 1.027 180 S HN 1.872 nan 8.310 nan 0.000 0.500 181 V N 2.009 122.088 119.914 0.274 0.000 3.167 181 V HA 1.011 5.131 4.120 0.000 0.000 0.310 181 V C -0.890 175.074 176.094 -0.217 0.000 1.207 181 V CA -0.614 61.734 62.300 0.080 0.000 1.059 181 V CB 1.450 33.360 31.823 0.144 0.000 1.079 181 V HN 1.006 nan 8.190 nan 0.000 0.446 182 V N 1.207 120.918 119.914 -0.337 0.000 2.966 182 V HA 0.691 4.811 4.120 0.000 0.000 0.288 182 V C -0.410 175.485 176.094 -0.330 0.000 1.380 182 V CA 0.587 62.634 62.300 -0.422 0.000 0.966 182 V CB 2.172 33.502 31.823 -0.822 0.000 1.115 182 V HN 1.815 nan 8.190 nan 0.000 0.436 183 T N 4.041 118.461 114.554 -0.222 0.000 2.837 183 T HA 0.853 5.203 4.350 0.000 0.000 0.285 183 T C -0.293 174.297 174.700 -0.183 0.000 0.984 183 T CA 0.068 62.064 62.100 -0.174 0.000 1.049 183 T CB 1.323 70.126 68.868 -0.109 0.000 0.947 183 T HN 1.877 nan 8.240 nan 0.000 0.472 184 V N -0.654 119.165 119.914 -0.159 0.000 3.206 184 V HA 0.749 4.869 4.120 0.000 0.000 0.305 184 V C -3.189 172.886 176.094 -0.031 0.000 1.257 184 V CA -3.238 58.999 62.300 -0.106 0.000 1.057 184 V CB 1.325 33.050 31.823 -0.163 0.000 1.075 184 V HN 0.637 nan 8.190 nan 0.000 0.443 185 P HA 0.171 nan 4.420 nan 0.000 0.264 185 P C 0.851 178.177 177.300 0.043 0.000 1.193 185 P CA 0.416 63.531 63.100 0.026 0.000 0.763 185 P CB 0.786 32.508 31.700 0.037 0.000 0.810 186 S N 0.824 116.542 115.700 0.029 0.000 2.603 186 S HA -0.093 4.377 4.470 0.000 0.000 0.229 186 S C 1.449 176.075 174.600 0.043 0.000 0.972 186 S CA 0.938 59.160 58.200 0.037 0.000 0.935 186 S CB -0.882 62.331 63.200 0.023 0.000 0.769 186 S HN 0.487 nan 8.310 nan 0.000 0.536 187 S N 1.798 117.523 115.700 0.041 0.000 2.456 187 S HA 0.022 4.492 4.470 0.000 0.000 0.224 187 S C 1.669 176.295 174.600 0.043 0.000 1.035 187 S CA 0.389 58.611 58.200 0.035 0.000 0.940 187 S CB -0.699 62.517 63.200 0.026 0.000 0.799 187 S HN 0.650 nan 8.310 nan 0.000 0.508 188 S N 1.259 116.996 115.700 0.062 0.000 2.671 188 S HA 0.354 4.824 4.470 0.000 0.000 0.220 188 S C 1.362 176.011 174.600 0.081 0.000 0.951 188 S CA -0.330 57.908 58.200 0.064 0.000 0.932 188 S CB -0.678 62.571 63.200 0.082 0.000 0.777 188 S HN 0.457 nan 8.310 nan 0.000 0.508 189 L N 0.931 122.212 121.223 0.098 0.000 2.072 189 L HA 0.114 4.454 4.340 0.000 0.000 0.205 189 L C 2.824 179.727 176.870 0.055 0.000 1.079 189 L CA 1.222 56.135 54.840 0.121 0.000 0.752 189 L CB -1.020 41.108 42.059 0.115 0.000 0.906 189 L HN 0.549 nan 8.230 nan 0.000 0.436 190 G N -0.683 108.138 108.800 0.035 0.000 2.471 190 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 190 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 190 G C 1.604 176.502 174.900 -0.003 0.000 1.125 190 G CA 1.309 46.419 45.100 0.018 0.000 0.775 190 G HN 0.467 nan 8.290 nan 0.000 0.548 191 T N -2.505 112.038 114.554 -0.018 0.000 3.087 191 T HA 0.202 4.552 4.350 0.000 0.000 0.237 191 T C 1.126 175.775 174.700 -0.085 0.000 0.990 191 T CA 0.116 62.194 62.100 -0.037 0.000 1.160 191 T CB -0.061 68.792 68.868 -0.026 0.000 0.923 191 T HN 0.155 nan 8.240 nan 0.000 0.442 192 Q N 2.337 122.053 119.800 -0.139 0.000 2.332 192 Q HA 0.394 4.734 4.340 0.000 0.000 0.263 192 Q C -1.102 174.635 176.000 -0.439 0.000 0.979 192 Q CA 0.430 56.051 55.803 -0.303 0.000 0.885 192 Q CB 0.670 29.165 28.738 -0.405 0.000 1.218 192 Q HN 0.332 nan 8.270 nan 0.000 0.405 193 T N 5.083 119.402 114.554 -0.392 0.000 2.770 193 T HA 0.394 4.744 4.350 0.000 0.000 0.283 193 T C -1.225 173.308 174.700 -0.278 0.000 0.988 193 T CA -0.212 61.727 62.100 -0.268 0.000 0.957 193 T CB 0.140 68.949 68.868 -0.099 0.000 0.930 193 T HN 0.370 nan 8.240 nan 0.000 0.443 194 Y N 3.550 123.933 120.300 0.138 0.000 2.335 194 Y HA 0.513 5.063 4.550 0.000 0.000 0.339 194 Y C 0.154 176.186 175.900 0.219 0.000 0.987 194 Y CA -1.477 56.769 58.100 0.243 0.000 1.140 194 Y CB 0.688 39.347 38.460 0.331 0.000 1.173 194 Y HN 0.373 nan 8.280 nan 0.000 0.486 195 I N 4.002 124.747 120.570 0.292 0.000 2.418 195 I HA 0.282 4.452 4.170 0.000 0.000 0.287 195 I C -0.143 175.833 176.117 -0.236 0.000 1.008 195 I CA -1.182 60.132 61.300 0.024 0.000 1.104 195 I CB 0.936 38.937 38.000 0.002 0.000 1.264 195 I HN 0.679 nan 8.210 nan 0.000 0.438 196 c N 4.235 122.443 118.600 -0.654 0.000 2.350 196 c HA 0.682 5.252 4.570 0.000 0.000 0.348 196 c C -0.036 173.725 174.090 -0.548 0.000 1.260 196 c CA -0.680 54.973 56.329 -1.125 0.000 1.966 196 c CB 0.198 41.665 42.510 -1.739 0.000 2.380 196 c HN 0.738 nan 8.230 nan 0.000 0.535 197 N N 2.177 120.615 118.700 -0.436 0.000 2.501 197 N HA 0.560 5.300 4.740 0.000 0.000 0.245 197 N C -0.395 174.997 175.510 -0.197 0.000 0.974 197 N CA -0.305 52.604 53.050 -0.235 0.000 0.941 197 N CB 1.604 40.005 38.487 -0.143 0.000 1.122 197 N HN 0.681 nan 8.380 nan 0.000 0.507 198 V N 1.760 121.571 119.914 -0.170 0.000 2.863 198 V HA 0.520 4.640 4.120 0.000 0.000 0.307 198 V C 0.116 176.155 176.094 -0.092 0.000 1.061 198 V CA -0.683 61.536 62.300 -0.135 0.000 1.024 198 V CB 1.547 33.284 31.823 -0.143 0.000 1.049 198 V HN 0.666 nan 8.190 nan 0.000 0.471 199 N N 0.989 119.644 118.700 -0.075 0.000 2.664 199 N HA 0.111 4.851 4.740 0.000 0.000 0.268 199 N C -1.043 174.447 175.510 -0.033 0.000 1.222 199 N CA -0.417 52.606 53.050 -0.045 0.000 0.805 199 N CB 0.674 39.132 38.487 -0.048 0.000 1.399 199 N HN 0.798 nan 8.380 nan 0.000 0.547 200 H N 3.890 122.907 119.070 -0.087 0.000 2.882 200 H HA 0.210 4.766 4.556 0.000 0.000 0.258 200 H C 0.677 175.990 175.328 -0.024 0.000 1.579 200 H CA 0.123 56.131 56.048 -0.066 0.000 1.340 200 H CB 0.634 30.358 29.762 -0.064 0.000 1.645 200 H HN 0.509 nan 8.280 nan 0.000 0.541 201 K N 2.845 123.181 120.400 -0.106 0.000 2.113 201 K HA -0.143 4.177 4.320 0.000 0.000 0.208 201 K C -0.936 175.660 176.600 -0.005 0.000 1.047 201 K CA 1.402 57.659 56.287 -0.051 0.000 0.928 201 K CB -0.635 31.819 32.500 -0.077 0.000 0.716 201 K HN 0.444 nan 8.250 nan 0.000 0.446 202 P HA -0.192 nan 4.420 nan 0.000 0.213 202 P C 1.156 178.571 177.300 0.191 0.000 1.170 202 P CA 1.803 64.948 63.100 0.074 0.000 0.902 202 P CB -0.036 31.721 31.700 0.095 0.000 0.789 203 S N -2.118 113.805 115.700 0.372 0.000 2.710 203 S HA 0.091 4.561 4.470 0.000 0.000 0.224 203 S C 0.431 175.103 174.600 0.121 0.000 0.948 203 S CA -0.236 58.077 58.200 0.189 0.000 0.949 203 S CB -1.325 61.929 63.200 0.089 0.000 0.778 203 S HN 0.039 nan 8.310 nan 0.000 0.498 204 N N 0.794 119.564 118.700 0.118 0.000 2.714 204 N HA -0.128 4.612 4.740 0.000 0.000 0.250 204 N C -0.773 174.766 175.510 0.049 0.000 1.117 204 N CA 1.405 54.492 53.050 0.062 0.000 0.719 204 N CB -2.320 36.190 38.487 0.040 0.000 1.081 204 N HN 0.544 nan 8.380 nan 0.000 0.557 205 T N 1.007 115.604 114.554 0.073 0.000 2.856 205 T HA 0.419 4.769 4.350 0.000 0.000 0.292 205 T C 0.625 175.334 174.700 0.014 0.000 0.980 205 T CA -0.241 61.878 62.100 0.032 0.000 1.091 205 T CB 1.520 70.395 68.868 0.012 0.000 0.936 205 T HN 0.039 nan 8.240 nan 0.000 0.503 206 K N 2.324 122.716 120.400 -0.013 0.000 2.579 206 K HA 0.604 4.924 4.320 0.000 0.000 0.250 206 K C -1.485 175.087 176.600 -0.046 0.000 0.952 206 K CA -0.660 55.610 56.287 -0.029 0.000 0.857 206 K CB 2.019 34.504 32.500 -0.025 0.000 1.123 206 K HN 0.268 nan 8.250 nan 0.000 0.433 207 V N 2.701 122.574 119.914 -0.067 0.000 2.531 207 V HA 0.304 4.424 4.120 0.000 0.000 0.301 207 V C -0.889 175.142 176.094 -0.106 0.000 1.034 207 V CA -0.871 61.380 62.300 -0.083 0.000 0.865 207 V CB 2.031 33.796 31.823 -0.097 0.000 0.995 207 V HN 0.674 nan 8.190 nan 0.000 0.424 208 D N 3.145 123.488 120.400 -0.096 0.000 2.228 208 D HA 0.785 5.425 4.640 0.000 0.000 0.247 208 D C -0.474 175.763 176.300 -0.106 0.000 0.995 208 D CA -0.577 53.355 54.000 -0.114 0.000 0.903 208 D CB 2.179 42.927 40.800 -0.086 0.000 1.205 208 D HN 0.352 nan 8.370 nan 0.000 0.459 209 K N 0.203 120.527 120.400 -0.127 0.000 2.542 209 K HA 0.369 4.689 4.320 0.000 0.000 0.259 209 K C -1.276 175.288 176.600 -0.059 0.000 0.932 209 K CA -0.738 55.497 56.287 -0.087 0.000 0.820 209 K CB 2.269 34.711 32.500 -0.097 0.000 1.345 209 K HN 0.216 nan 8.250 nan 0.000 0.432 210 K N 2.094 122.492 120.400 -0.002 0.000 2.156 210 K HA 0.709 5.029 4.320 0.000 0.000 0.250 210 K C -1.094 175.559 176.600 0.087 0.000 0.955 210 K CA -0.774 55.541 56.287 0.046 0.000 0.855 210 K CB 1.329 33.851 32.500 0.038 0.000 1.101 210 K HN 0.339 nan 8.250 nan 0.000 0.434 211 V N 1.811 121.814 119.914 0.149 0.000 2.823 211 V HA 0.515 4.635 4.120 0.000 0.000 0.312 211 V C -1.284 174.904 176.094 0.156 0.000 1.072 211 V CA -0.868 61.533 62.300 0.168 0.000 0.937 211 V CB 1.627 33.593 31.823 0.238 0.000 1.013 211 V HN 0.990 nan 8.190 nan 0.000 0.430 212 E N 2.710 122.984 120.200 0.124 0.000 2.347 212 E HA 0.476 4.826 4.350 0.000 0.000 0.285 212 E C -2.949 173.701 176.600 0.084 0.000 0.925 212 E CA -1.700 54.759 56.400 0.098 0.000 0.779 212 E CB 2.336 32.078 29.700 0.071 0.000 1.233 212 E HN 0.443 nan 8.360 nan 0.000 0.414 213 P HA 0.198 nan 4.420 nan 0.000 0.266 213 P C -0.552 176.776 177.300 0.047 0.000 1.561 213 P CA -0.388 62.749 63.100 0.062 0.000 1.089 213 P CB 0.251 31.990 31.700 0.065 0.000 1.534 214 K N 0.000 120.426 120.400 0.044 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 56.307 56.287 0.034 0.000 0.838 214 K CB 0.000 32.518 32.500 0.031 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543