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 3jwo_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 1.888 121.891 119.914 0.147 0.000 2.686 2 V HA 0.399 4.519 4.120 0.000 0.000 0.295 2 V C -0.568 175.614 176.094 0.147 0.000 1.055 2 V CA 0.727 63.125 62.300 0.163 0.000 1.050 2 V CB 1.113 33.022 31.823 0.142 0.000 0.984 2 V HN 0.526 nan 8.190 nan 0.000 0.482 3 Q N 4.281 124.172 119.800 0.151 0.000 2.578 3 Q HA 0.524 4.864 4.340 0.000 0.000 0.284 3 Q C -2.218 173.849 176.000 0.112 0.000 0.960 3 Q CA -0.799 55.075 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 2.549 123.825 121.223 0.088 0.000 2.427 4 L HA 0.484 4.825 4.340 0.000 0.000 0.264 4 L C -1.044 175.851 176.870 0.040 0.000 0.989 4 L CA -0.744 54.128 54.840 0.054 0.000 0.865 4 L CB 1.909 43.986 42.059 0.031 0.000 1.209 4 L HN 0.324 nan 8.230 nan 0.000 0.430 5 V N 3.613 123.537 119.914 0.017 0.000 2.304 5 V HA 0.250 4.371 4.120 0.000 0.000 0.269 5 V C 0.430 176.530 176.094 0.010 0.000 1.036 5 V CA -0.450 61.861 62.300 0.018 0.000 0.840 5 V CB 0.977 32.804 31.823 0.007 0.000 1.036 5 V HN 0.735 nan 8.190 nan 0.000 0.466 6 Q N 2.319 122.138 119.800 0.032 0.000 2.370 6 Q HA 0.393 4.733 4.340 0.000 0.000 0.186 6 Q C 0.737 176.759 176.000 0.036 0.000 1.093 6 Q CA -0.268 55.566 55.803 0.052 0.000 1.142 6 Q CB 0.554 29.345 28.738 0.088 0.000 1.175 6 Q HN 0.796 nan 8.270 nan 0.000 0.625 7 S N -1.176 114.552 115.700 0.047 0.000 2.690 7 S HA 0.650 5.120 4.470 0.000 0.000 0.285 7 S C 0.188 174.801 174.600 0.022 0.000 1.135 7 S CA -0.467 57.749 58.200 0.027 0.000 1.020 7 S CB 0.930 64.146 63.200 0.027 0.000 1.159 7 S HN 0.668 nan 8.310 nan 0.000 0.534 8 G N -0.486 108.322 108.800 0.013 0.000 2.504 8 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 8 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 8 G C 0.156 175.056 174.900 0.001 0.000 1.182 8 G CA -0.591 44.512 45.100 0.005 0.000 0.894 8 G HN 1.168 nan 8.290 nan 0.000 0.521 9 A N 0.030 122.847 122.820 -0.005 0.000 2.547 9 A HA 0.444 4.764 4.320 0.000 0.000 0.233 9 A C 0.319 177.898 177.584 -0.009 0.000 1.067 9 A CA 0.531 52.562 52.037 -0.010 0.000 0.763 9 A CB 0.111 19.098 19.000 -0.023 0.000 1.007 9 A HN 0.655 nan 8.150 nan 0.000 0.506 10 E N -0.140 120.054 120.200 -0.010 0.000 2.331 10 E HA 0.490 4.841 4.350 0.000 0.000 0.275 10 E C -1.615 174.990 176.600 0.008 0.000 0.895 10 E CA -0.745 55.652 56.400 -0.005 0.000 0.753 10 E CB 2.314 32.004 29.700 -0.017 0.000 1.216 10 E HN 0.407 nan 8.360 nan 0.000 0.434 11 V N 3.092 123.024 119.914 0.030 0.000 2.435 11 V HA 0.501 4.622 4.120 0.000 0.000 0.290 11 V C -0.191 175.961 176.094 0.096 0.000 1.030 11 V CA -0.722 61.626 62.300 0.079 0.000 0.881 11 V CB 1.272 33.162 31.823 0.112 0.000 0.983 11 V HN 0.510 nan 8.190 nan 0.000 0.445 12 K N 3.136 123.609 120.400 0.123 0.000 2.477 12 K HA 0.595 4.915 4.320 0.000 0.000 0.255 12 K C -1.037 175.619 176.600 0.093 0.000 0.952 12 K CA -0.918 55.419 56.287 0.083 0.000 0.826 12 K CB 3.061 35.587 32.500 0.042 0.000 1.331 12 K HN 0.524 nan 8.250 nan 0.000 0.437 13 K N 1.540 121.969 120.400 0.049 0.000 2.098 13 K HA 0.373 4.694 4.320 0.000 0.000 0.261 13 K C -2.418 174.190 176.600 0.014 0.000 0.987 13 K CA -1.890 54.410 56.287 0.020 0.000 0.916 13 K CB 0.528 33.028 32.500 -0.000 0.000 1.039 13 K HN 0.184 nan 8.250 nan 0.000 0.455 14 P HA -0.052 nan 4.420 nan 0.000 0.263 14 P C 0.466 177.765 177.300 -0.001 0.000 1.195 14 P CA 0.882 63.984 63.100 0.004 0.000 0.762 14 P CB 0.471 32.166 31.700 -0.007 0.000 0.799 15 G N 1.641 110.442 108.800 0.001 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 -0.007 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 -0.426 122.391 122.820 -0.005 0.000 2.261 16 A HA 0.732 5.052 4.320 0.000 0.000 0.275 16 A C 0.536 178.108 177.584 -0.020 0.000 1.246 16 A CA 1.353 53.384 52.037 -0.010 0.000 0.810 16 A CB 0.361 19.359 19.000 -0.003 0.000 1.168 16 A HN 0.993 nan 8.150 nan 0.000 0.506 17 T N -0.368 114.167 114.554 -0.031 0.000 3.170 17 T HA 0.416 4.766 4.350 0.000 0.000 0.315 17 T C -0.912 173.749 174.700 -0.064 0.000 0.967 17 T CA -0.258 61.812 62.100 -0.049 0.000 1.024 17 T CB 0.927 69.764 68.868 -0.051 0.000 1.018 17 T HN 0.835 nan 8.240 nan 0.000 0.449 18 V N 3.319 123.179 119.914 -0.090 0.000 2.743 18 V HA 0.766 4.886 4.120 0.000 0.000 0.301 18 V C -0.460 175.549 176.094 -0.142 0.000 1.057 18 V CA -0.437 61.796 62.300 -0.113 0.000 1.006 18 V CB 1.514 33.248 31.823 -0.150 0.000 1.024 18 V HN 0.805 nan 8.190 nan 0.000 0.473 19 K N 7.077 127.406 120.400 -0.117 0.000 2.716 19 K HA 0.449 4.769 4.320 0.000 0.000 0.249 19 K C -0.829 175.737 176.600 -0.056 0.000 1.004 19 K CA -0.571 55.653 56.287 -0.106 0.000 0.968 19 K CB 1.037 33.497 32.500 -0.068 0.000 1.214 19 K HN 0.782 nan 8.250 nan 0.000 0.476 20 I N 0.097 120.599 120.570 -0.114 0.000 2.783 20 I HA 0.555 4.725 4.170 0.000 0.000 0.312 20 I C 0.212 176.340 176.117 0.018 0.000 0.988 20 I CA -0.688 60.586 61.300 -0.043 0.000 1.182 20 I CB 1.782 39.743 38.000 -0.064 0.000 1.368 20 I HN 0.508 nan 8.210 nan 0.000 0.511 21 S N 2.070 117.798 115.700 0.047 0.000 2.798 21 S HA 0.674 5.144 4.470 0.000 0.000 0.312 21 S C -0.519 174.133 174.600 0.086 0.000 1.122 21 S CA -0.655 57.503 58.200 -0.069 0.000 0.949 21 S CB 1.667 64.749 63.200 -0.196 0.000 1.235 21 S HN 1.007 nan 8.310 nan 0.000 0.552 22 c N 1.369 119.941 118.600 -0.047 0.000 2.993 22 c HA 0.449 5.019 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 -0.595 55.727 56.329 -0.011 0.000 1.090 22 c CB -1.223 41.300 42.510 0.022 0.000 1.656 22 c HN 1.059 nan 8.230 nan 0.000 0.648 23 K N 2.846 123.167 120.400 -0.131 0.000 2.447 23 K HA 0.532 4.853 4.320 0.000 0.000 0.281 23 K C 0.256 176.782 176.600 -0.124 0.000 1.031 23 K CA 0.662 56.848 56.287 -0.168 0.000 1.019 23 K CB 0.617 33.039 32.500 -0.131 0.000 0.918 23 K HN 0.789 nan 8.250 nan 0.000 0.476 24 A N 3.151 125.864 122.820 -0.179 0.000 2.340 24 A HA 0.645 4.965 4.320 0.000 0.000 0.331 24 A C -0.990 176.498 177.584 -0.160 0.000 1.140 24 A CA -0.536 51.439 52.037 -0.103 0.000 0.801 24 A CB 1.322 20.314 19.000 -0.012 0.000 1.234 24 A HN 0.825 nan 8.150 nan 0.000 0.469 25 S N -0.425 115.219 115.700 -0.092 0.000 2.570 25 S HA 0.748 5.219 4.470 0.000 0.000 0.270 25 S C 0.283 174.882 174.600 -0.001 0.000 1.149 25 S CA 0.151 58.294 58.200 -0.094 0.000 0.837 25 S CB 1.196 64.370 63.200 -0.043 0.000 1.124 25 S HN 2.640 nan 8.310 nan 0.000 0.465 26 G N 0.022 108.820 108.800 -0.003 0.000 2.179 26 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 26 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 26 G C -0.308 174.685 174.900 0.156 0.000 0.990 26 G CA 0.614 45.771 45.100 0.094 0.000 0.646 26 G HN 2.131 nan 8.290 nan 0.000 0.517 27 Y N -2.016 118.259 120.300 -0.043 0.000 2.750 27 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 27 Y C -0.064 175.873 175.900 0.062 0.000 1.252 27 Y CA -0.800 57.269 58.100 -0.051 0.000 1.064 27 Y CB 0.240 38.563 38.460 -0.228 0.000 1.321 27 Y HN 0.161 nan 8.280 nan 0.000 0.451 28 T N 3.303 117.990 114.554 0.221 0.000 2.750 28 T HA 0.057 4.407 4.350 0.000 0.000 0.286 28 T C 0.438 175.256 174.700 0.198 0.000 0.911 28 T CA -0.016 62.176 62.100 0.154 0.000 1.130 28 T CB -0.101 68.867 68.868 0.167 0.000 0.873 28 T HN 0.632 nan 8.240 nan 0.000 0.536 29 F N 3.715 123.555 119.950 -0.183 0.000 2.134 29 F HA -0.146 4.382 4.527 0.000 0.000 0.299 29 F C 2.312 178.139 175.800 0.045 0.000 1.097 29 F CA 1.727 59.627 58.000 -0.167 0.000 1.264 29 F CB -0.327 38.538 39.000 -0.225 0.000 1.001 29 F HN 0.562 nan 8.300 nan 0.000 0.479 30 S N -1.256 114.388 115.700 -0.094 0.000 2.607 30 S HA -0.038 4.432 4.470 0.000 0.000 0.224 30 S C 0.998 175.423 174.600 -0.290 0.000 0.969 30 S CA 0.730 58.789 58.200 -0.234 0.000 0.927 30 S CB -0.367 62.809 63.200 -0.041 0.000 0.772 30 S HN 0.380 nan 8.310 nan 0.000 0.533 31 D N 0.339 120.557 120.400 -0.303 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 -0.939 0.000 1.063 31 D CA 0.202 53.835 54.000 -0.612 0.000 0.847 31 D CB 0.138 40.493 40.800 -0.741 0.000 0.933 31 D HN 0.407 nan 8.370 nan 0.000 0.513 32 F N -0.698 119.129 119.950 -0.205 0.000 2.588 32 F HA 0.358 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 1.933 122.214 120.300 -0.031 0.000 2.511 33 Y HA 0.264 4.814 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 0.086 58.020 58.100 -0.276 0.000 1.469 33 Y CB 0.553 38.795 38.460 -0.364 0.000 1.353 33 Y HN 0.507 nan 8.280 nan 0.000 0.617 34 M N 2.341 121.701 119.600 -0.400 0.000 2.393 34 M HA 0.491 4.971 4.480 0.000 0.000 0.299 34 M C -2.154 173.802 176.300 -0.573 0.000 1.103 34 M CA -0.571 54.478 55.300 -0.420 0.000 0.910 34 M CB 1.478 33.980 32.600 -0.164 0.000 1.659 34 M HN 0.592 nan 8.290 nan 0.000 0.445 35 Y N 1.740 121.866 120.300 -0.290 0.000 2.524 35 Y HA 0.641 5.191 4.550 0.000 0.000 0.344 35 Y C -1.451 174.185 175.900 -0.440 0.000 1.012 35 Y CA -0.440 57.536 58.100 -0.206 0.000 1.068 35 Y CB 1.381 39.575 38.460 -0.443 0.000 1.249 35 Y HN 0.673 nan 8.280 nan 0.000 0.468 36 W N 1.157 122.520 121.300 0.104 0.000 2.656 36 W HA 0.765 5.425 4.660 0.000 0.000 0.327 36 W C -1.537 175.025 176.519 0.071 0.000 1.041 36 W CA -0.740 56.631 57.345 0.043 0.000 1.229 36 W CB 1.935 31.399 29.460 0.006 0.000 1.397 36 W HN 0.168 nan 8.180 nan 0.000 0.479 37 V N 3.549 123.698 119.914 0.391 0.000 2.841 37 V HA 0.637 4.757 4.120 0.000 0.000 0.310 37 V C -0.365 175.928 176.094 0.332 0.000 1.090 37 V CA -1.369 61.157 62.300 0.377 0.000 0.930 37 V CB 1.968 34.090 31.823 0.499 0.000 1.014 37 V HN 0.579 nan 8.190 nan 0.000 0.425 38 R N 2.734 123.309 120.500 0.125 0.000 2.803 38 R HA 0.831 5.171 4.340 0.000 0.000 0.276 38 R C -1.081 175.239 176.300 0.034 0.000 0.978 38 R CA -0.838 55.180 56.100 -0.137 0.000 0.939 38 R CB 2.330 32.215 30.300 -0.692 0.000 1.179 38 R HN 0.690 nan 8.270 nan 0.000 0.472 39 Q N 2.313 122.128 119.800 0.025 0.000 2.350 39 Q HA 0.428 4.769 4.340 0.000 0.000 0.255 39 Q C -1.228 174.803 176.000 0.053 0.000 0.951 39 Q CA -0.573 55.291 55.803 0.103 0.000 0.751 39 Q CB 2.065 30.935 28.738 0.220 0.000 1.296 39 Q HN 0.886 nan 8.270 nan 0.000 0.453 40 A N 4.581 127.431 122.820 0.051 0.000 2.492 40 A HA 0.342 4.662 4.320 0.000 0.000 0.236 40 A C -2.198 175.422 177.584 0.061 0.000 1.078 40 A CA -0.809 51.264 52.037 0.059 0.000 0.773 40 A CB -0.340 18.705 19.000 0.074 0.000 1.023 40 A HN 0.608 nan 8.150 nan 0.000 0.504 41 P HA 0.201 nan 4.420 nan 0.000 0.256 41 P C 0.787 178.114 177.300 0.045 0.000 1.189 41 P CA 1.976 65.101 63.100 0.043 0.000 0.808 41 P CB 0.042 31.763 31.700 0.036 0.000 0.793 42 G N 2.210 111.035 108.800 0.042 0.000 2.198 42 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 42 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 42 G C 0.048 174.973 174.900 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 -0.721 119.708 120.400 0.048 0.000 2.395 43 K HA 0.633 4.953 4.320 0.000 0.000 0.245 43 K C 0.920 177.552 176.600 0.052 0.000 1.017 43 K CA -0.486 55.832 56.287 0.051 0.000 0.852 43 K CB 1.591 34.128 32.500 0.060 0.000 1.311 43 K HN 0.278 nan 8.250 nan 0.000 0.452 44 G N 0.821 109.653 108.800 0.053 0.000 2.614 44 G HA2 0.164 4.124 3.960 0.000 0.000 0.239 44 G HA3 0.164 4.124 3.960 0.000 0.000 0.239 44 G C 0.009 174.955 174.900 0.077 0.000 1.240 44 G CA -0.462 44.670 45.100 0.053 0.000 0.842 44 G HN 0.386 nan 8.290 nan 0.000 0.584 45 L N -0.053 121.215 121.223 0.075 0.000 2.483 45 L HA 0.260 4.600 4.340 0.000 0.000 0.275 45 L C 0.674 177.647 176.870 0.172 0.000 1.220 45 L CA 0.450 55.361 54.840 0.119 0.000 0.833 45 L CB 0.730 42.856 42.059 0.112 0.000 1.102 45 L HN 0.634 nan 8.230 nan 0.000 0.490 46 E N 1.779 122.114 120.200 0.224 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 55.834 56.400 0.274 0.000 0.814 46 E CB 0.894 30.745 29.700 0.251 0.000 1.296 46 E HN 0.433 nan 8.360 nan 0.000 0.404 47 W N 5.935 127.361 121.300 0.210 0.000 2.137 47 W HA 0.153 4.813 4.660 0.000 0.000 0.344 47 W C 0.172 176.787 176.519 0.159 0.000 1.286 47 W CA 0.337 57.818 57.345 0.225 0.000 1.240 47 W CB 0.725 30.332 29.460 0.246 0.000 1.141 47 W HN 0.719 nan 8.180 nan 0.000 0.579 48 M N 3.136 122.279 119.600 -0.761 0.000 2.363 48 M HA 0.364 4.844 4.480 0.000 0.000 0.243 48 M C 0.680 176.380 176.300 -1.001 0.000 1.364 48 M CA 0.745 55.530 55.300 -0.858 0.000 1.104 48 M CB 0.935 33.127 32.600 -0.680 0.000 1.570 48 M HN 0.543 nan 8.290 nan 0.000 0.564 49 G N 0.892 108.966 108.800 -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 -2.286 172.722 174.900 0.179 0.000 1.369 49 G CA -0.840 43.906 45.100 -0.591 0.000 0.821 49 G HN 0.142 nan 8.290 nan 0.000 0.536 50 L N -1.565 119.854 121.223 0.328 0.000 2.357 50 L HA 0.997 5.337 4.340 0.000 0.000 0.244 50 L C -0.193 176.774 176.870 0.161 0.000 1.115 50 L CA -1.046 53.976 54.840 0.303 0.000 0.919 50 L CB 1.442 43.730 42.059 0.382 0.000 1.532 50 L HN 1.229 nan 8.230 nan 0.000 0.416 51 I N -2.564 118.072 120.570 0.110 0.000 3.335 51 I HA 0.500 4.671 4.170 0.000 0.000 0.325 51 I C -2.607 173.477 176.117 -0.054 0.000 1.343 51 I CA -0.990 60.350 61.300 0.068 0.000 0.987 51 I CB 1.814 39.864 38.000 0.083 0.000 1.216 51 I HN 0.574 nan 8.210 nan 0.000 0.437 52 P HA 0.235 nan 4.420 nan 0.000 0.440 52 P C 0.401 177.637 177.300 -0.107 0.000 1.045 52 P CA -0.040 62.969 63.100 -0.152 0.000 1.822 52 P CB 0.775 32.303 31.700 -0.288 0.000 1.238 53 E N 0.694 120.796 120.200 -0.164 0.000 2.033 53 E HA -0.174 4.176 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 -1.358 118.990 120.400 -0.088 0.000 2.398 54 D HA 0.252 4.892 4.640 0.000 0.000 0.210 54 D C 0.368 176.647 176.300 -0.035 0.000 1.094 54 D CA 0.639 54.608 54.000 -0.053 0.000 0.839 54 D CB 0.752 41.521 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 -0.204 177.374 177.584 -0.010 0.000 1.464 55 A CA 0.517 52.547 52.037 -0.011 0.000 0.804 55 A CB -1.870 17.139 19.000 0.014 0.000 1.020 55 A HN 0.154 nan 8.150 nan 0.000 0.563 56 D N 1.303 121.688 120.400 -0.025 0.000 2.383 56 D HA 0.406 5.046 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 1.514 55.510 54.000 -0.006 0.000 0.879 56 D CB 0.955 41.763 40.800 0.013 0.000 1.164 56 D HN 0.779 nan 8.370 nan 0.000 0.462 57 T N -0.601 113.920 114.554 -0.054 0.000 2.907 57 T HA 0.711 5.062 4.350 0.000 0.000 0.292 57 T C -0.152 174.380 174.700 -0.280 0.000 1.043 57 T CA -1.044 60.953 62.100 -0.171 0.000 1.003 57 T CB 1.912 70.610 68.868 -0.284 0.000 1.084 57 T HN 0.117 nan 8.240 nan 0.000 0.483 58 M N 2.081 121.486 119.600 -0.326 0.000 2.457 58 M HA 0.473 4.953 4.480 0.000 0.000 0.300 58 M C -1.698 174.382 176.300 -0.367 0.000 1.141 58 M CA -0.674 54.498 55.300 -0.213 0.000 0.901 58 M CB 2.320 35.030 32.600 0.185 0.000 1.687 58 M HN 0.867 nan 8.290 nan 0.000 0.449 59 Y N -0.207 120.136 120.300 0.072 0.000 2.545 59 Y HA 0.748 5.298 4.550 0.000 0.000 0.348 59 Y C 0.437 176.349 175.900 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 0.785 nan 8.280 nan 0.000 0.467 60 A N 0.948 123.852 122.820 0.140 0.000 2.366 60 A HA 0.102 4.422 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 -0.162 52.064 52.037 0.314 0.000 0.794 60 A CB 0.458 19.700 19.000 0.403 0.000 1.034 60 A HN 1.021 nan 8.150 nan 0.000 0.491 61 E N 0.692 121.030 120.200 0.230 0.000 2.118 61 E HA -0.216 4.134 4.350 0.000 0.000 0.195 61 E C 1.458 178.080 176.600 0.036 0.000 0.992 61 E CA 1.640 58.119 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 -1.003 119.363 120.400 -0.057 0.000 2.555 62 K HA -0.077 4.243 4.320 0.000 0.000 0.193 62 K C 0.260 176.400 176.600 -0.766 0.000 1.032 62 K CA 0.528 56.557 56.287 -0.429 0.000 1.004 62 K CB 0.140 32.278 32.500 -0.603 0.000 0.804 62 K HN 0.144 nan 8.250 nan 0.000 0.496 63 F N -0.788 119.161 119.950 -0.002 0.000 2.925 63 F HA 0.265 4.793 4.527 0.000 0.000 0.359 63 F C 0.162 175.892 175.800 -0.117 0.000 1.038 63 F CA -0.754 57.206 58.000 -0.066 0.000 1.130 63 F CB 0.331 39.269 39.000 -0.102 0.000 1.093 63 F HN -0.314 nan 8.300 nan 0.000 0.561 64 R N 1.146 121.708 120.500 0.104 0.000 2.583 64 R HA 0.261 4.601 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 1.098 57.247 56.100 0.081 0.000 1.081 64 R CB -0.247 30.140 30.300 0.144 0.000 0.940 64 R HN 0.436 nan 8.270 nan 0.000 0.413 65 G N 1.894 110.688 108.800 -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 0.622 175.497 174.900 -0.043 0.000 1.025 65 G CA 0.788 45.880 45.100 -0.014 0.000 0.769 65 G HN 0.706 nan 8.290 nan 0.000 0.507 66 R N -1.927 118.523 120.500 -0.084 0.000 2.540 66 R HA 0.416 4.756 4.340 0.000 0.000 0.273 66 R C -0.051 176.186 176.300 -0.106 0.000 0.937 66 R CA 0.642 56.704 56.100 -0.064 0.000 1.127 66 R CB 0.828 31.116 30.300 -0.021 0.000 1.745 66 R HN 0.584 nan 8.270 nan 0.000 0.485 67 V N 0.434 120.204 119.914 -0.239 0.000 2.876 67 V HA 0.662 4.782 4.120 0.000 0.000 0.312 67 V C -1.429 174.350 176.094 -0.525 0.000 1.085 67 V CA -0.267 61.824 62.300 -0.349 0.000 0.945 67 V CB 2.347 33.945 31.823 -0.374 0.000 1.017 67 V HN 0.104 nan 8.190 nan 0.000 0.428 68 T N 6.930 121.283 114.554 -0.335 0.000 2.991 68 T HA 0.577 4.927 4.350 0.000 0.000 0.303 68 T C -0.879 173.783 174.700 -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 3.693 124.347 120.570 0.140 0.000 2.378 69 I HA 0.532 4.703 4.170 0.000 0.000 0.291 69 I C 0.793 177.002 176.117 0.152 0.000 0.992 69 I CA -0.588 60.775 61.300 0.105 0.000 1.154 69 I CB 1.866 39.992 38.000 0.210 0.000 1.315 69 I HN 0.708 nan 8.210 nan 0.000 0.448 70 T N 2.192 116.842 114.554 0.160 0.000 2.724 70 T HA 0.913 5.264 4.350 0.000 0.000 0.274 70 T C -0.631 174.248 174.700 0.299 0.000 0.984 70 T CA -1.046 61.166 62.100 0.187 0.000 1.024 70 T CB 2.230 71.173 68.868 0.124 0.000 1.320 70 T HN 0.715 nan 8.240 nan 0.000 0.555 71 A N 1.180 124.180 122.820 0.299 0.000 2.579 71 A HA 0.494 4.814 4.320 0.000 0.000 0.288 71 A C -1.039 176.745 177.584 0.334 0.000 1.079 71 A CA -0.713 51.560 52.037 0.394 0.000 0.889 71 A CB 0.676 19.930 19.000 0.424 0.000 1.439 71 A HN 0.790 nan 8.150 nan 0.000 0.399 72 D N 3.325 123.919 120.400 0.322 0.000 2.357 72 D HA 0.189 4.829 4.640 0.000 0.000 0.265 72 D C 1.742 178.106 176.300 0.106 0.000 1.334 72 D CA 1.071 55.189 54.000 0.198 0.000 0.984 72 D CB 0.728 41.673 40.800 0.242 0.000 1.077 72 D HN 0.588 nan 8.370 nan 0.000 0.514 73 T N -0.093 114.563 114.554 0.171 0.000 2.833 73 T HA -0.221 4.130 4.350 0.000 0.000 0.269 73 T C 1.912 176.649 174.700 0.062 0.000 1.054 73 T CA 1.346 63.571 62.100 0.209 0.000 1.135 73 T CB -0.324 68.652 68.868 0.181 0.000 0.869 73 T HN 0.327 nan 8.240 nan 0.000 0.466 74 S N 2.150 117.864 115.700 0.024 0.000 2.406 74 S HA -0.092 4.378 4.470 0.000 0.000 0.228 74 S C 2.099 176.668 174.600 -0.051 0.000 1.020 74 S CA 1.182 59.378 58.200 -0.006 0.000 0.965 74 S CB -1.112 62.089 63.200 0.002 0.000 0.798 74 S HN 0.779 nan 8.310 nan 0.000 0.488 75 T N -2.221 112.282 114.554 -0.084 0.000 3.105 75 T HA 0.274 4.624 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 0.124 62.150 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 1.022 121.164 120.400 -0.430 0.000 2.708 76 D HA -0.112 4.528 4.640 0.000 0.000 0.236 76 D C -0.500 175.186 176.300 -1.024 0.000 1.146 76 D CA 1.141 54.598 54.000 -0.905 0.000 0.662 76 D CB -1.753 38.743 40.800 -0.507 0.000 1.059 76 D HN 0.504 nan 8.370 nan 0.000 0.428 77 T N -0.330 113.745 114.554 -0.798 0.000 2.863 77 T HA 0.710 5.060 4.350 0.000 0.000 0.285 77 T C 0.591 175.054 174.700 -0.395 0.000 1.009 77 T CA -0.236 61.534 62.100 -0.550 0.000 0.989 77 T CB 2.148 70.766 68.868 -0.417 0.000 1.004 77 T HN 0.181 nan 8.240 nan 0.000 0.455 78 G N 1.301 109.950 108.800 -0.253 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 -1.739 173.124 174.900 -0.061 0.000 1.214 78 G CA -0.487 44.675 45.100 0.104 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 0.783 5.334 4.550 0.000 0.000 0.333 79 Y C -0.299 175.453 175.900 -0.247 0.000 1.064 79 Y CA -1.294 56.822 58.100 0.026 0.000 1.141 79 Y CB 2.471 40.916 38.460 -0.024 0.000 1.316 79 Y HN 0.520 nan 8.280 nan 0.000 0.509 80 L N 1.133 122.184 121.223 -0.288 0.000 2.614 80 L HA 0.441 4.781 4.340 0.000 0.000 0.264 80 L C -1.247 175.400 176.870 -0.371 0.000 0.940 80 L CA -0.608 53.880 54.840 -0.587 0.000 0.903 80 L CB 1.885 43.122 42.059 -1.371 0.000 1.306 80 L HN 0.783 nan 8.230 nan 0.000 0.410 81 E N 4.507 124.541 120.200 -0.276 0.000 2.235 81 E HA 0.869 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 55.566 56.400 -0.207 0.000 0.819 81 E CB 1.635 31.250 29.700 -0.142 0.000 1.206 81 E HN 0.733 nan 8.360 nan 0.000 0.409 82 L N 1.950 123.177 121.223 0.006 0.000 2.612 82 L HA 0.500 4.841 4.340 0.000 0.000 0.256 82 L C -0.466 176.422 176.870 0.030 0.000 0.949 82 L CA -0.759 54.096 54.840 0.025 0.000 0.867 82 L CB 2.179 44.251 42.059 0.022 0.000 1.417 82 L HN 0.599 nan 8.230 nan 0.000 0.414 83 R N -0.287 120.242 120.500 0.048 0.000 3.151 83 R HA 0.487 4.827 4.340 0.000 0.000 0.231 83 R C 0.496 176.831 176.300 0.058 0.000 1.511 83 R CA -0.632 55.493 56.100 0.041 0.000 1.047 83 R CB 1.103 31.424 30.300 0.035 0.000 1.565 83 R HN 0.549 nan 8.270 nan 0.000 0.513 84 S N 0.028 115.758 115.700 0.050 0.000 2.478 84 S HA -0.022 4.449 4.470 0.000 0.000 0.222 84 S C 0.667 175.319 174.600 0.087 0.000 1.008 84 S CA 0.926 59.163 58.200 0.061 0.000 0.928 84 S CB 0.128 63.348 63.200 0.034 0.000 0.781 84 S HN 0.448 nan 8.310 nan 0.000 0.518 85 E N 1.225 121.473 120.200 0.080 0.000 2.465 85 E HA 0.148 4.498 4.350 0.000 0.000 0.191 85 E C 0.413 177.088 176.600 0.125 0.000 1.053 85 E CA 0.126 56.581 56.400 0.091 0.000 0.869 85 E CB 0.150 29.888 29.700 0.064 0.000 0.977 85 E HN 0.365 nan 8.360 nan 0.000 0.483 86 D N -0.125 120.364 120.400 0.149 0.000 2.339 86 D HA -0.001 4.639 4.640 0.000 0.000 0.217 86 D C -0.211 176.243 176.300 0.257 0.000 1.050 86 D CA 0.304 54.435 54.000 0.218 0.000 0.856 86 D CB 0.221 41.148 40.800 0.211 0.000 0.922 86 D HN -0.011 nan 8.370 nan 0.000 0.518 87 T N 1.549 116.227 114.554 0.206 0.000 2.754 87 T HA 0.462 4.812 4.350 0.000 0.000 0.282 87 T C 0.233 175.044 174.700 0.184 0.000 0.923 87 T CA -0.065 62.164 62.100 0.216 0.000 1.164 87 T CB 0.555 69.553 68.868 0.216 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 0.213 0.000 2.564 88 A HA 0.683 5.003 4.320 0.000 0.000 0.291 88 A C -0.831 176.801 177.584 0.080 0.000 1.102 88 A CA -0.864 51.217 52.037 0.073 0.000 0.660 88 A CB 0.904 19.857 19.000 -0.078 0.000 1.283 88 A HN 0.511 nan 8.150 nan 0.000 0.430 89 V N 0.650 120.548 119.914 -0.026 0.000 2.546 89 V HA 0.388 4.509 4.120 0.000 0.000 0.284 89 V C -1.079 174.904 176.094 -0.184 0.000 1.050 89 V CA 0.083 62.349 62.300 -0.057 0.000 0.981 89 V CB 0.507 32.238 31.823 -0.154 0.000 0.990 89 V HN 0.636 nan 8.190 nan 0.000 0.474 90 Y N 3.945 124.181 120.300 -0.106 0.000 2.334 90 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 90 Y C -0.276 175.641 175.900 0.030 0.000 0.960 90 Y CA -0.690 57.448 58.100 0.064 0.000 1.164 90 Y CB 1.043 39.580 38.460 0.129 0.000 1.155 90 Y HN 0.526 nan 8.280 nan 0.000 0.478 91 Y N 1.844 122.359 120.300 0.358 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 0.109 0.000 1.162 91 Y CA -1.267 57.011 58.100 0.297 0.000 1.174 91 Y CB 1.282 40.008 38.460 0.442 0.000 1.228 91 Y HN 0.669 nan 8.280 nan 0.000 0.473 92 c N 0.746 119.308 118.600 -0.064 0.000 2.455 92 c HA 1.020 5.591 4.570 0.000 0.000 0.320 92 c C -0.278 173.504 174.090 -0.514 0.000 1.226 92 c CA -0.626 55.271 56.329 -0.720 0.000 1.569 92 c CB 0.160 41.828 42.510 -1.403 0.000 2.200 92 c HN 1.054 nan 8.230 nan 0.000 0.491 93 A N 2.364 124.743 122.820 -0.735 0.000 2.486 93 A HA 1.095 5.415 4.320 0.000 0.000 0.289 93 A C -0.327 176.961 177.584 -0.493 0.000 1.176 93 A CA -0.057 51.489 52.037 -0.818 0.000 0.757 93 A CB 1.464 19.482 19.000 -1.637 0.000 1.337 93 A HN 2.603 nan 8.150 nan 0.000 0.423 94 A N -0.625 121.992 122.820 -0.337 0.000 2.529 94 A HA 0.761 5.081 4.320 0.000 0.000 0.296 94 A C -1.824 175.724 177.584 -0.059 0.000 1.205 94 A CA 0.115 52.096 52.037 -0.095 0.000 0.671 94 A CB 1.465 20.381 19.000 -0.140 0.000 1.301 94 A HN 0.920 nan 8.150 nan 0.000 0.450 95 D N -0.679 119.684 120.400 -0.062 0.000 2.978 95 D HA 0.392 5.033 4.640 0.000 0.000 0.268 95 D C -2.398 173.690 176.300 -0.352 0.000 1.252 95 D CA -1.012 52.954 54.000 -0.057 0.000 0.771 95 D CB 0.911 41.795 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 0.557 177.098 177.300 -1.265 0.000 1.172 96 P CA 0.636 62.662 63.100 -1.789 0.000 0.759 96 P CB 0.041 30.504 31.700 -2.061 0.000 0.843 97 W N -0.958 120.139 121.300 -0.338 0.000 2.870 97 W HA 0.225 4.885 4.660 0.000 0.000 0.358 97 W C 0.052 176.561 176.519 -0.016 0.000 1.043 97 W CA 0.005 57.273 57.345 -0.128 0.000 1.692 97 W CB -0.070 29.326 29.460 -0.106 0.000 1.100 97 W HN 0.084 nan 8.180 nan 0.000 0.557 98 E N 0.180 120.481 120.200 0.167 0.000 2.340 98 E HA -0.235 4.115 4.350 0.000 0.000 0.240 98 E C 0.818 177.494 176.600 0.128 0.000 1.154 98 E CA 0.281 56.790 56.400 0.183 0.000 0.717 98 E CB -1.648 28.183 29.700 0.219 0.000 1.250 98 E HN 0.271 nan 8.360 nan 0.000 0.386 99 L N -0.907 120.377 121.223 0.103 0.000 2.121 99 L HA 0.144 4.485 4.340 0.000 0.000 0.200 99 L C 1.065 177.928 176.870 -0.012 0.000 1.132 99 L CA 0.367 55.233 54.840 0.042 0.000 0.782 99 L CB -0.172 41.904 42.059 0.029 0.000 0.940 99 L HN 0.052 nan 8.230 nan 0.000 0.458 100 F N 2.076 121.876 119.950 -0.250 0.000 2.490 100 F HA 0.063 4.590 4.527 0.000 0.000 0.357 100 F C 1.236 176.976 175.800 -0.099 0.000 1.166 100 F CA -0.560 57.235 58.000 -0.343 0.000 1.116 100 F CB -0.833 37.762 39.000 -0.676 0.000 1.171 100 F HN 0.091 nan 8.300 nan 0.000 0.576 101 N N 2.006 120.767 118.700 0.102 0.000 2.349 101 N HA -0.045 4.695 4.740 0.000 0.000 0.180 101 N C -0.098 175.536 175.510 0.207 0.000 1.024 101 N CA 0.705 53.858 53.050 0.172 0.000 0.869 101 N CB 0.393 38.996 38.487 0.193 0.000 1.022 101 N HN 0.243 nan 8.380 nan 0.000 0.433 102 V N -1.687 118.259 119.914 0.052 0.000 2.532 102 V HA 0.695 4.815 4.120 0.000 0.000 0.295 102 V C -0.937 175.105 176.094 -0.087 0.000 1.041 102 V CA -0.894 61.457 62.300 0.086 0.000 0.926 102 V CB 1.209 33.054 31.823 0.037 0.000 0.992 102 V HN 0.066 nan 8.190 nan 0.000 0.457 103 W N 1.344 122.669 121.300 0.041 0.000 2.975 103 W HA 0.821 5.481 4.660 0.000 0.000 0.342 103 W C 0.481 177.034 176.519 0.056 0.000 1.168 103 W CA -0.272 57.097 57.345 0.039 0.000 1.141 103 W CB 2.117 31.610 29.460 0.057 0.000 1.445 103 W HN 0.983 nan 8.180 nan 0.000 0.560 104 G N 0.561 109.567 108.800 0.344 0.000 2.488 104 G HA2 0.317 4.277 3.960 0.000 0.000 0.318 104 G HA3 0.317 4.277 3.960 0.000 0.000 0.318 104 G C 0.461 175.522 174.900 0.268 0.000 1.188 104 G CA -0.420 44.812 45.100 0.221 0.000 0.944 104 G HN 0.485 nan 8.290 nan 0.000 0.495 105 Q N -0.155 119.738 119.800 0.155 0.000 2.369 105 Q HA 0.233 4.574 4.340 0.000 0.000 0.206 105 Q C 0.798 176.837 176.000 0.065 0.000 0.963 105 Q CA 1.157 57.033 55.803 0.121 0.000 0.894 105 Q CB -0.197 28.584 28.738 0.070 0.000 0.965 105 Q HN 1.804 nan 8.270 nan 0.000 0.475 106 G N -0.303 108.501 108.800 0.006 0.000 2.587 106 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 106 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 106 G C -1.038 173.814 174.900 -0.081 0.000 1.236 106 G CA -0.339 44.635 45.100 -0.210 0.000 0.820 106 G HN 0.155 nan 8.290 nan 0.000 0.645 107 T N 1.447 115.964 114.554 -0.060 0.000 2.985 107 T HA 0.456 4.806 4.350 0.000 0.000 0.315 107 T C -0.165 174.573 174.700 0.063 0.000 1.001 107 T CA -0.443 61.673 62.100 0.027 0.000 1.016 107 T CB 1.333 70.251 68.868 0.082 0.000 0.993 107 T HN 1.122 nan 8.240 nan 0.000 0.454 108 L N 5.531 126.770 121.223 0.026 0.000 2.433 108 L HA 0.505 4.845 4.340 0.000 0.000 0.275 108 L C -0.684 176.226 176.870 0.067 0.000 1.128 108 L CA 0.227 55.096 54.840 0.049 0.000 0.875 108 L CB 0.285 42.343 42.059 -0.002 0.000 1.171 108 L HN 0.407 nan 8.230 nan 0.000 0.463 109 V N 4.947 124.947 119.914 0.144 0.000 2.378 109 V HA 0.457 4.577 4.120 0.000 0.000 0.288 109 V C -0.108 176.067 176.094 0.134 0.000 1.016 109 V CA -0.432 61.926 62.300 0.097 0.000 0.840 109 V CB 1.431 33.262 31.823 0.012 0.000 0.994 109 V HN 0.872 nan 8.190 nan 0.000 0.431 110 S N 4.346 120.101 115.700 0.091 0.000 2.438 110 S HA 0.603 5.073 4.470 0.000 0.000 0.316 110 S C -0.332 174.413 174.600 0.242 0.000 1.084 110 S CA -0.573 57.711 58.200 0.140 0.000 1.107 110 S CB 1.549 64.723 63.200 -0.044 0.000 0.981 110 S HN 0.440 nan 8.310 nan 0.000 0.466 111 V N 2.856 122.930 119.914 0.267 0.000 2.326 111 V HA 0.729 4.849 4.120 0.000 0.000 0.281 111 V C 0.107 176.317 176.094 0.195 0.000 1.015 111 V CA -0.257 62.173 62.300 0.217 0.000 0.823 111 V CB 0.979 32.884 31.823 0.136 0.000 1.009 111 V HN 0.825 nan 8.190 nan 0.000 0.436 112 S N 2.615 118.394 115.700 0.132 0.000 2.705 112 S HA 0.488 4.958 4.470 0.000 0.000 0.280 112 S C 1.010 175.479 174.600 -0.218 0.000 1.174 112 S CA 0.058 58.182 58.200 -0.127 0.000 0.823 112 S CB 2.292 65.224 63.200 -0.446 0.000 1.162 112 S HN 0.536 nan 8.310 nan 0.000 0.487 113 S N 0.818 116.357 115.700 -0.269 0.000 2.395 113 S HA 0.275 4.745 4.470 0.000 0.000 0.225 113 S C 0.918 175.359 174.600 -0.265 0.000 1.027 113 S CA 0.723 58.799 58.200 -0.208 0.000 0.965 113 S CB -0.391 62.712 63.200 -0.162 0.000 0.812 113 S HN 0.878 nan 8.310 nan 0.000 0.482 114 A N 1.115 123.658 122.820 -0.463 0.000 2.296 114 A HA 0.643 4.963 4.320 0.000 0.000 0.264 114 A C 0.376 177.738 177.584 -0.370 0.000 1.097 114 A CA -0.274 51.507 52.037 -0.428 0.000 0.811 114 A CB 0.529 19.229 19.000 -0.501 0.000 1.072 114 A HN 0.249 nan 8.150 nan 0.000 0.495 115 S N -1.377 114.261 115.700 -0.104 0.000 2.689 115 S HA 0.546 5.016 4.470 0.000 0.000 0.306 115 S C 0.040 174.796 174.600 0.259 0.000 1.104 115 S CA -0.398 57.869 58.200 0.113 0.000 0.973 115 S CB 0.923 64.165 63.200 0.069 0.000 1.121 115 S HN 0.790 nan 8.310 nan 0.000 0.523 116 T N 3.797 118.536 114.554 0.309 0.000 2.750 116 T HA 0.076 4.426 4.350 0.000 0.000 0.277 116 T C -0.260 174.538 174.700 0.163 0.000 0.996 116 T CA 0.824 63.091 62.100 0.279 0.000 1.195 116 T CB -0.317 68.673 68.868 0.203 0.000 0.963 116 T HN 0.268 nan 8.240 nan 0.000 0.516 117 K N 2.626 123.104 120.400 0.131 0.000 2.535 117 K HA 0.438 4.759 4.320 0.000 0.000 0.250 117 K C 0.356 176.869 176.600 -0.145 0.000 0.948 117 K CA -0.553 55.742 56.287 0.015 0.000 0.796 117 K CB 1.976 34.500 32.500 0.040 0.000 1.216 117 K HN 0.702 nan 8.250 nan 0.000 0.432 118 G N 3.705 112.389 108.800 -0.194 0.000 2.690 118 G HA2 0.191 4.151 3.960 0.000 0.000 0.239 118 G HA3 0.191 4.151 3.960 0.000 0.000 0.239 118 G C -2.436 172.358 174.900 -0.177 0.000 1.233 118 G CA -0.595 44.324 45.100 -0.301 0.000 0.847 118 G HN 0.313 nan 8.290 nan 0.000 0.588 119 P HA 0.301 nan 4.420 nan 0.000 0.285 119 P C -0.617 176.593 177.300 -0.151 0.000 1.259 119 P CA -0.458 62.586 63.100 -0.094 0.000 0.794 119 P CB 1.564 33.161 31.700 -0.172 0.000 0.940 120 S N 1.586 117.179 115.700 -0.178 0.000 2.399 120 S HA 0.286 4.756 4.470 0.000 0.000 0.301 120 S C 0.115 174.213 174.600 -0.837 0.000 1.093 120 S CA -0.578 57.369 58.200 -0.421 0.000 1.077 120 S CB -0.028 63.007 63.200 -0.275 0.000 0.980 120 S HN 0.147 nan 8.310 nan 0.000 0.494 121 V N 4.952 124.445 119.914 -0.702 0.000 2.432 121 V HA 0.465 4.585 4.120 0.000 0.000 0.275 121 V C -0.683 175.008 176.094 -0.671 0.000 1.043 121 V CA -0.412 61.551 62.300 -0.561 0.000 0.925 121 V CB -0.137 31.525 31.823 -0.270 0.000 0.985 121 V HN 0.662 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 5.144 4.527 0.000 0.000 0.323 122 F C -2.183 173.643 175.800 0.044 0.000 1.129 122 F CA -3.010 55.009 58.000 0.032 0.000 0.920 122 F CB 1.389 40.409 39.000 0.034 0.000 1.160 122 F HN 0.309 nan 8.300 nan 0.000 0.440 123 P HA 0.265 nan 4.420 nan 0.000 0.271 123 P C -0.711 176.682 177.300 0.154 0.000 1.238 123 P CA -0.166 63.027 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 0.081 121.391 121.223 0.146 0.000 2.470 124 L HA 0.476 4.816 4.340 0.000 0.000 0.256 124 L C 0.047 176.983 176.870 0.109 0.000 1.357 124 L CA -0.648 54.265 54.840 0.121 0.000 0.902 124 L CB 0.872 43.005 42.059 0.125 0.000 1.121 124 L HN 0.332 nan 8.230 nan 0.000 0.507 125 A N 2.004 124.881 122.820 0.095 0.000 2.304 125 A HA 0.780 5.100 4.320 0.000 0.000 0.271 125 A C -2.285 175.338 177.584 0.065 0.000 1.091 125 A CA -1.072 51.018 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 0.671 177.993 177.300 0.036 0.000 1.205 126 P CA 0.245 63.370 63.100 0.042 0.000 0.771 126 P CB 0.897 32.625 31.700 0.047 0.000 0.858 127 S N 1.307 117.023 115.700 0.026 0.000 2.341 127 S HA -0.030 4.441 4.470 0.000 0.000 0.204 127 S C 0.665 175.278 174.600 0.021 0.000 1.038 127 S CA 0.567 58.780 58.200 0.022 0.000 1.013 127 S CB -1.036 62.172 63.200 0.015 0.000 0.994 127 S HN 0.570 nan 8.310 nan 0.000 0.430 128 S N 2.690 118.401 115.700 0.017 0.000 2.457 128 S HA 0.531 5.001 4.470 0.000 0.000 0.289 128 S C -0.155 174.457 174.600 0.019 0.000 1.163 128 S CA -1.049 57.161 58.200 0.017 0.000 1.078 128 S CB 1.276 64.483 63.200 0.012 0.000 0.987 128 S HN 0.702 nan 8.310 nan 0.000 0.482 129 K N 1.682 122.095 120.400 0.023 0.000 2.552 129 K HA 0.438 4.758 4.320 0.000 0.000 0.288 129 K C 0.544 177.158 176.600 0.023 0.000 0.976 129 K CA -0.793 55.511 56.287 0.027 0.000 1.407 129 K CB -0.580 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 0.428 116.143 115.700 0.025 0.000 3.911 130 S HA 0.044 4.514 4.470 0.000 0.000 0.188 130 S C -0.595 174.015 174.600 0.016 0.000 1.147 130 S CA 0.155 58.367 58.200 0.021 0.000 0.961 130 S CB -1.518 61.695 63.200 0.023 0.000 1.582 130 S HN 0.567 nan 8.310 nan 0.000 0.458 131 T N -0.057 114.506 114.554 0.014 0.000 3.524 131 T HA 0.085 4.435 4.350 0.000 0.000 0.300 131 T C 1.011 175.717 174.700 0.009 0.000 0.872 131 T CA -0.136 61.971 62.100 0.011 0.000 0.888 131 T CB 0.059 68.933 68.868 0.010 0.000 1.216 131 T HN 0.374 nan 8.240 nan 0.000 0.724 132 S N 0.702 116.408 115.700 0.010 0.000 2.790 132 S HA 0.606 5.076 4.470 0.000 0.000 0.162 132 S C 1.380 175.984 174.600 0.006 0.000 0.792 132 S CA 0.217 58.422 58.200 0.008 0.000 1.089 132 S CB -0.487 62.718 63.200 0.008 0.000 0.666 132 S HN 0.523 nan 8.310 nan 0.000 0.521 133 G N -0.365 108.438 108.800 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 0.635 175.538 174.900 0.004 0.000 1.374 133 G CA 0.121 45.222 45.100 0.003 0.000 1.039 133 G HN 0.589 nan 8.290 nan 0.000 0.576 134 G N -2.040 106.761 108.800 0.001 0.000 2.748 134 G HA2 0.400 4.361 3.960 0.000 0.000 0.204 134 G HA3 0.400 4.361 3.960 0.000 0.000 0.204 134 G C 0.195 175.095 174.900 0.000 0.000 1.095 134 G CA 0.600 45.701 45.100 0.002 0.000 0.775 134 G HN 0.673 nan 8.290 nan 0.000 0.531 135 T N 0.372 114.922 114.554 -0.006 0.000 2.971 135 T HA 0.681 5.031 4.350 0.000 0.000 0.304 135 T C -0.942 173.746 174.700 -0.019 0.000 1.038 135 T CA -0.115 61.976 62.100 -0.015 0.000 1.007 135 T CB 2.057 70.910 68.868 -0.024 0.000 1.055 135 T HN 0.398 nan 8.240 nan 0.000 0.451 136 A N 1.889 124.694 122.820 -0.025 0.000 2.401 136 A HA 0.953 5.273 4.320 0.000 0.000 0.310 136 A C -0.144 177.410 177.584 -0.051 0.000 1.075 136 A CA -0.830 51.193 52.037 -0.024 0.000 0.746 136 A CB 1.220 20.218 19.000 -0.004 0.000 1.277 136 A HN 1.077 nan 8.150 nan 0.000 0.425 137 A N 0.541 123.335 122.820 -0.044 0.000 2.286 137 A HA 0.784 5.105 4.320 0.000 0.000 0.286 137 A C -0.539 177.016 177.584 -0.048 0.000 1.097 137 A CA -0.152 51.849 52.037 -0.059 0.000 0.821 137 A CB 0.674 19.651 19.000 -0.037 0.000 1.076 137 A HN 1.934 nan 8.150 nan 0.000 0.490 138 L N -0.371 120.809 121.223 -0.072 0.000 2.838 138 L HA 0.844 5.184 4.340 0.000 0.000 0.266 138 L C -0.064 176.806 176.870 -0.001 0.000 1.040 138 L CA 0.972 55.792 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 1.837 nan 8.230 nan 0.000 0.407 139 G N -0.139 108.760 108.800 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 -1.645 173.494 174.900 0.398 0.000 1.295 139 G CA -0.080 45.249 45.100 0.381 0.000 0.869 139 G HN 0.876 nan 8.290 nan 0.000 0.522 140 c N -1.004 117.838 118.600 0.403 0.000 2.531 140 c HA 0.916 5.487 4.570 0.000 0.000 0.369 140 c C -0.389 173.804 174.090 0.172 0.000 1.258 140 c CA -0.584 55.866 56.329 0.202 0.000 1.876 140 c CB 1.157 43.698 42.510 0.051 0.000 2.256 140 c HN 1.009 nan 8.230 nan 0.000 0.510 141 L N 1.298 122.592 121.223 0.117 0.000 2.441 141 L HA 0.665 5.005 4.340 0.000 0.000 0.270 141 L C -1.013 175.889 176.870 0.052 0.000 0.973 141 L CA -0.005 54.910 54.840 0.124 0.000 0.842 141 L CB 1.407 43.575 42.059 0.181 0.000 1.239 141 L HN 0.524 nan 8.230 nan 0.000 0.406 142 V N 5.280 125.230 119.914 0.060 0.000 2.304 142 V HA 0.462 4.583 4.120 0.000 0.000 0.269 142 V C 0.223 176.404 176.094 0.145 0.000 1.036 142 V CA -0.508 61.796 62.300 0.007 0.000 0.840 142 V CB 0.722 32.503 31.823 -0.071 0.000 1.036 142 V HN 0.772 nan 8.190 nan 0.000 0.466 143 K N 2.598 123.070 120.400 0.121 0.000 2.166 143 K HA 0.417 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 -0.667 55.759 56.287 0.232 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 1.944 122.486 120.400 0.236 0.000 3.617 144 D HA -0.242 4.398 4.640 0.000 0.000 0.226 144 D C -1.323 175.115 176.300 0.230 0.000 1.125 144 D CA 1.477 55.574 54.000 0.160 0.000 1.083 144 D CB -0.933 39.938 40.800 0.118 0.000 0.833 144 D HN 0.528 nan 8.370 nan 0.000 0.399 145 Y N -0.465 119.899 120.300 0.107 0.000 2.670 145 Y HA 0.786 5.336 4.550 0.001 0.000 0.334 145 Y C -1.641 174.447 175.900 0.314 0.000 1.185 145 Y CA -1.679 56.492 58.100 0.118 0.000 1.053 145 Y CB 1.508 40.024 38.460 0.094 0.000 1.298 145 Y HN 0.089 nan 8.280 nan 0.000 0.459 146 F N 2.046 122.131 119.950 0.225 0.000 2.680 146 F HA 0.661 5.188 4.527 0.000 0.000 0.315 146 F C -3.176 172.844 175.800 0.367 0.000 1.099 146 F CA -1.642 56.456 58.000 0.163 0.000 1.033 146 F CB 2.076 41.019 39.000 -0.095 0.000 1.285 146 F HN 0.401 nan 8.300 nan 0.000 0.457 147 P HA 0.326 nan 4.420 nan 0.000 0.344 147 P C -0.895 176.465 177.300 0.100 0.000 1.282 147 P CA -0.276 62.488 63.100 -0.561 0.000 0.769 147 P CB 0.813 31.971 31.700 -0.904 0.000 1.561 148 E N -0.147 120.076 120.200 0.039 0.000 2.369 148 E HA 0.249 4.599 4.350 0.000 0.000 0.255 148 E C -1.948 174.577 176.600 -0.125 0.000 1.172 148 E CA -1.034 55.350 56.400 -0.026 0.000 0.932 148 E CB -0.653 28.936 29.700 -0.185 0.000 1.040 148 E HN 0.324 nan 8.360 nan 0.000 0.454 149 P HA 0.341 nan 4.420 nan 0.000 0.310 149 P C -1.078 176.116 177.300 -0.177 0.000 1.309 149 P CA -0.655 62.379 63.100 -0.111 0.000 0.769 149 P CB 0.845 32.487 31.700 -0.095 0.000 1.327 150 V N -0.767 119.070 119.914 -0.128 0.000 2.697 150 V HA 0.420 4.540 4.120 0.000 0.000 0.296 150 V C -1.275 174.758 176.094 -0.102 0.000 1.140 150 V CA -0.296 61.902 62.300 -0.170 0.000 0.921 150 V CB 1.163 32.811 31.823 -0.291 0.000 1.036 150 V HN 0.737 nan 8.190 nan 0.000 0.438 151 T N 4.071 118.574 114.554 -0.085 0.000 2.837 151 T HA 0.824 5.174 4.350 0.000 0.000 0.285 151 T C -0.490 174.177 174.700 -0.054 0.000 0.984 151 T CA -0.699 61.369 62.100 -0.053 0.000 1.049 151 T CB 1.651 70.494 68.868 -0.043 0.000 0.947 151 T HN 0.784 nan 8.240 nan 0.000 0.472 152 V N 2.831 122.729 119.914 -0.026 0.000 2.588 152 V HA 0.750 4.870 4.120 0.000 0.000 0.304 152 V C 0.190 176.293 176.094 0.014 0.000 1.042 152 V CA -0.747 61.530 62.300 -0.039 0.000 0.877 152 V CB 1.700 33.520 31.823 -0.004 0.000 0.996 152 V HN 1.269 nan 8.190 nan 0.000 0.425 153 S N 2.537 118.207 115.700 -0.050 0.000 2.841 153 S HA 0.856 5.326 4.470 0.000 0.000 0.318 153 S C -1.853 172.719 174.600 -0.046 0.000 1.127 153 S CA -0.761 57.476 58.200 0.062 0.000 0.883 153 S CB 2.024 65.246 63.200 0.037 0.000 1.271 153 S HN 0.523 nan 8.310 nan 0.000 0.567 154 W N 0.541 121.851 121.300 0.016 0.000 3.042 154 W HA 0.535 5.194 4.660 -0.000 0.000 0.337 154 W C -0.583 175.965 176.519 0.049 0.000 1.086 154 W CA -0.273 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 1.672 120.499 118.700 0.213 0.000 2.758 155 N HA -0.229 4.511 4.740 0.000 0.000 0.248 155 N C 0.219 175.782 175.510 0.088 0.000 1.076 155 N CA 1.619 54.758 53.050 0.148 0.000 0.696 155 N CB -1.726 36.877 38.487 0.193 0.000 0.979 155 N HN 0.500 nan 8.380 nan 0.000 0.550 156 S N -2.959 112.771 115.700 0.049 0.000 3.561 156 S HA -0.103 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 0.028 0.000 0.916 156 S CB -1.578 61.632 63.200 0.018 0.000 0.966 156 S HN 1.807 nan 8.310 nan 0.000 0.550 157 G N -0.877 107.964 108.800 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 0.722 175.665 174.900 0.071 0.000 0.986 157 G CA 0.885 46.025 45.100 0.066 0.000 0.651 157 G HN 1.569 nan 8.290 nan 0.000 0.523 158 A N -0.691 122.182 122.820 0.088 0.000 1.878 158 A HA 0.608 4.928 4.320 0.000 0.000 0.213 158 A C 1.306 178.945 177.584 0.092 0.000 1.192 158 A CA 1.587 53.672 52.037 0.080 0.000 0.619 158 A CB 0.001 19.048 19.000 0.079 0.000 0.837 158 A HN 1.260 nan 8.150 nan 0.000 0.446 159 L N 2.260 123.567 121.223 0.140 0.000 2.328 159 L HA 0.371 4.711 4.340 0.000 0.000 0.280 159 L C 0.431 177.347 176.870 0.076 0.000 1.111 159 L CA 0.797 55.709 54.840 0.119 0.000 0.909 159 L CB 0.483 42.653 42.059 0.184 0.000 1.277 159 L HN 0.241 nan 8.230 nan 0.000 0.433 160 T N -0.699 113.870 114.554 0.025 0.000 3.374 160 T HA 0.320 4.670 4.350 0.000 0.000 0.267 160 T C 0.212 174.879 174.700 -0.056 0.000 0.996 160 T CA -0.318 61.775 62.100 -0.011 0.000 0.977 160 T CB -0.140 68.730 68.868 0.003 0.000 1.149 160 T HN 0.435 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 0.591 5.062 4.470 0.000 0.000 0.312 161 S C 1.130 175.663 174.600 -0.111 0.000 1.116 161 S CA 0.400 58.552 58.200 -0.079 0.000 1.078 161 S CB 0.209 63.382 63.200 -0.045 0.000 0.997 161 S HN 1.299 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 3.742 3.960 0.000 0.000 0.248 162 G HA3 -0.219 3.742 3.960 0.000 0.000 0.248 162 G C 0.019 174.894 174.900 -0.042 0.000 0.979 162 G CA 0.031 45.105 45.100 -0.043 0.000 0.650 162 G HN 1.078 nan 8.290 nan 0.000 0.529 163 V N 0.917 120.720 119.914 -0.186 0.000 2.508 163 V HA 0.480 4.600 4.120 0.000 0.000 0.281 163 V C 0.360 176.288 176.094 -0.275 0.000 1.041 163 V CA 0.043 62.201 62.300 -0.236 0.000 1.016 163 V CB 0.975 32.665 31.823 -0.221 0.000 0.984 163 V HN 0.389 nan 8.190 nan 0.000 0.478 164 H N 1.482 120.437 119.070 -0.191 0.000 2.716 164 H HA 0.334 4.891 4.556 0.000 0.000 0.260 164 H C -0.046 175.139 175.328 -0.239 0.000 1.280 164 H CA -0.329 55.554 56.048 -0.275 0.000 1.506 164 H CB 0.969 30.501 29.762 -0.384 0.000 1.514 164 H HN 0.617 nan 8.280 nan 0.000 0.502 165 T N 4.251 118.757 114.554 -0.079 0.000 2.863 165 T HA 0.140 4.490 4.350 0.000 0.000 0.299 165 T C 0.303 175.007 174.700 0.007 0.000 0.973 165 T CA -0.350 61.782 62.100 0.053 0.000 0.994 165 T CB -0.601 68.314 68.868 0.079 0.000 0.961 165 T HN 0.231 nan 8.240 nan 0.000 0.552 166 F N 4.019 124.032 119.950 0.105 0.000 2.545 166 F HA 0.265 4.792 4.527 0.000 0.000 0.348 166 F C -1.435 174.411 175.800 0.076 0.000 1.163 166 F CA -1.968 56.085 58.000 0.089 0.000 1.331 166 F CB -0.192 38.863 39.000 0.091 0.000 1.138 166 F HN 0.339 nan 8.300 nan 0.000 0.602 167 P HA 0.206 nan 4.420 nan 0.000 0.272 167 P C -0.916 176.487 177.300 0.170 0.000 1.223 167 P CA -0.387 62.804 63.100 0.152 0.000 0.784 167 P CB 0.518 32.287 31.700 0.114 0.000 0.923 168 A N 1.873 124.768 122.820 0.125 0.000 2.346 168 A HA 0.503 4.824 4.320 0.000 0.000 0.252 168 A C -0.032 177.630 177.584 0.129 0.000 1.089 168 A CA -0.118 52.014 52.037 0.157 0.000 0.797 168 A CB -0.072 19.009 19.000 0.134 0.000 1.047 168 A HN 0.463 nan 8.150 nan 0.000 0.494 169 V N -0.433 119.594 119.914 0.188 0.000 2.709 169 V HA 0.678 4.798 4.120 0.000 0.000 0.308 169 V C -0.424 175.831 176.094 0.267 0.000 1.062 169 V CA -0.848 61.562 62.300 0.184 0.000 0.901 169 V CB 1.192 33.093 31.823 0.130 0.000 1.003 169 V HN 0.992 nan 8.190 nan 0.000 0.425 170 L N 3.482 124.869 121.223 0.273 0.000 2.305 170 L HA 0.538 4.878 4.340 0.000 0.000 0.281 170 L C 0.393 177.314 176.870 0.084 0.000 1.085 170 L CA 0.176 55.142 54.840 0.210 0.000 0.813 170 L CB 1.156 43.351 42.059 0.226 0.000 1.157 170 L HN 0.897 nan 8.230 nan 0.000 0.436 171 Q N 1.585 121.397 119.800 0.019 0.000 2.162 171 Q HA 0.228 4.568 4.340 0.000 0.000 0.197 171 Q C 1.151 177.142 176.000 -0.015 0.000 1.013 171 Q CA 0.047 55.855 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 0.824 nan 8.270 nan 0.000 0.547 172 S N -1.046 114.646 115.700 -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 1.050 59.238 58.200 -0.021 0.000 0.936 172 S CB -0.223 62.970 63.200 -0.012 0.000 0.766 172 S HN 0.589 nan 8.310 nan 0.000 0.528 173 S N 0.361 116.028 115.700 -0.055 0.000 2.486 173 S HA 0.473 4.943 4.470 0.000 0.000 0.220 173 S C 1.553 176.072 174.600 -0.135 0.000 1.011 173 S CA 0.332 58.485 58.200 -0.078 0.000 0.921 173 S CB -0.413 62.750 63.200 -0.060 0.000 0.785 173 S HN 1.431 nan 8.310 nan 0.000 0.517 174 G N 0.806 109.511 108.800 -0.159 0.000 2.140 174 G HA2 -0.148 3.812 3.960 0.000 0.000 0.211 174 G HA3 -0.148 3.812 3.960 0.000 0.000 0.211 174 G C -0.362 174.312 174.900 -0.377 0.000 1.013 174 G CA 0.017 44.959 45.100 -0.262 0.000 0.705 174 G HN 0.507 nan 8.290 nan 0.000 0.508 175 L N 0.152 121.205 121.223 -0.284 0.000 2.381 175 L HA 0.553 4.893 4.340 0.000 0.000 0.274 175 L C 0.598 177.299 176.870 -0.282 0.000 0.988 175 L CA -1.472 53.187 54.840 -0.301 0.000 0.824 175 L CB 1.321 43.297 42.059 -0.138 0.000 1.263 175 L HN 0.188 nan 8.230 nan 0.000 0.410 176 Y N 1.008 121.138 120.300 -0.284 0.000 2.335 176 Y HA 0.231 4.781 4.550 0.000 0.000 0.348 176 Y C 0.974 176.781 175.900 -0.154 0.000 1.280 176 Y CA 0.116 58.002 58.100 -0.356 0.000 1.504 176 Y CB 0.854 38.889 38.460 -0.709 0.000 1.366 176 Y HN 0.500 nan 8.280 nan 0.000 0.621 177 S N 1.691 117.591 115.700 0.334 0.000 2.317 177 S HA 0.341 4.811 4.470 0.000 0.000 0.208 177 S C -1.186 173.608 174.600 0.324 0.000 0.849 177 S CA -0.844 57.587 58.200 0.384 0.000 1.042 177 S CB -0.694 62.644 63.200 0.229 0.000 1.316 177 S HN 0.583 nan 8.310 nan 0.000 0.386 178 L N 2.355 123.798 121.223 0.368 0.000 2.657 178 L HA 1.060 5.401 4.340 0.000 0.000 0.240 178 L C -0.097 176.895 176.870 0.203 0.000 1.151 178 L CA -0.435 54.559 54.840 0.256 0.000 0.831 178 L CB 0.578 42.785 42.059 0.246 0.000 1.539 178 L HN 0.575 nan 8.230 nan 0.000 0.511 179 S N -1.566 114.270 115.700 0.228 0.000 2.605 179 S HA 0.526 4.996 4.470 0.000 0.000 0.279 179 S C -0.798 174.017 174.600 0.359 0.000 1.166 179 S CA -0.523 57.813 58.200 0.227 0.000 0.975 179 S CB 0.594 63.872 63.200 0.130 0.000 1.111 179 S HN 0.958 nan 8.310 nan 0.000 0.465 180 S N 1.830 117.731 115.700 0.334 0.000 2.525 180 S HA 0.874 5.344 4.470 0.000 0.000 0.290 180 S C 0.007 174.855 174.600 0.413 0.000 1.152 180 S CA -0.076 58.370 58.200 0.411 0.000 1.072 180 S CB 0.803 64.299 63.200 0.494 0.000 1.027 180 S HN 1.873 nan 8.310 nan 0.000 0.500 181 V N 1.998 122.076 119.914 0.274 0.000 3.167 181 V HA 1.011 5.131 4.120 0.000 0.000 0.310 181 V C -0.893 175.072 176.094 -0.216 0.000 1.207 181 V CA -0.613 61.736 62.300 0.080 0.000 1.059 181 V CB 1.448 33.358 31.823 0.144 0.000 1.079 181 V HN 1.008 nan 8.190 nan 0.000 0.446 182 V N 1.201 120.913 119.914 -0.337 0.000 2.966 182 V HA 0.691 4.811 4.120 0.000 0.000 0.288 182 V C -0.411 175.485 176.094 -0.330 0.000 1.380 182 V CA 0.587 62.634 62.300 -0.422 0.000 0.966 182 V CB 2.171 33.502 31.823 -0.821 0.000 1.115 182 V HN 1.818 nan 8.190 nan 0.000 0.436 183 T N 4.037 118.458 114.554 -0.222 0.000 2.837 183 T HA 0.853 5.203 4.350 0.000 0.000 0.285 183 T C -0.294 174.296 174.700 -0.183 0.000 0.984 183 T CA 0.069 62.065 62.100 -0.174 0.000 1.049 183 T CB 1.322 70.125 68.868 -0.109 0.000 0.947 183 T HN 1.879 nan 8.240 nan 0.000 0.472 184 V N -0.653 119.165 119.914 -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 -3.237 59.000 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 0.638 nan 8.190 nan 0.000 0.443 185 P HA 0.169 nan 4.420 nan 0.000 0.264 185 P C 0.855 178.181 177.300 0.043 0.000 1.193 185 P CA 0.423 63.539 63.100 0.026 0.000 0.763 185 P CB 0.781 32.504 31.700 0.037 0.000 0.810 186 S N 0.833 116.551 115.700 0.029 0.000 2.603 186 S HA -0.094 4.376 4.470 0.000 0.000 0.229 186 S C 1.454 176.079 174.600 0.043 0.000 0.972 186 S CA 0.944 59.166 58.200 0.037 0.000 0.935 186 S CB -0.883 62.330 63.200 0.023 0.000 0.769 186 S HN 0.488 nan 8.310 nan 0.000 0.536 187 S N 1.810 117.534 115.700 0.041 0.000 2.456 187 S HA 0.022 4.492 4.470 0.000 0.000 0.224 187 S C 1.671 176.297 174.600 0.043 0.000 1.035 187 S CA 0.393 58.614 58.200 0.035 0.000 0.940 187 S CB -0.703 62.513 63.200 0.026 0.000 0.799 187 S HN 0.651 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 -0.329 57.910 58.200 0.064 0.000 0.932 188 S CB -0.679 62.570 63.200 0.082 0.000 0.777 188 S HN 0.458 nan 8.310 nan 0.000 0.508 189 L N 0.928 122.210 121.223 0.098 0.000 2.072 189 L HA 0.115 4.455 4.340 0.000 0.000 0.205 189 L C 2.824 179.728 176.870 0.056 0.000 1.079 189 L CA 1.221 56.133 54.840 0.122 0.000 0.752 189 L CB -1.021 41.107 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 -0.195 3.765 3.960 0.000 0.000 0.219 190 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 190 G C 1.603 176.501 174.900 -0.003 0.000 1.125 190 G CA 1.309 46.419 45.100 0.018 0.000 0.775 190 G HN 0.468 nan 8.290 nan 0.000 0.548 191 T N -2.503 112.041 114.554 -0.018 0.000 3.087 191 T HA 0.202 4.552 4.350 0.000 0.000 0.237 191 T C 1.126 175.774 174.700 -0.086 0.000 0.990 191 T CA 0.114 62.192 62.100 -0.037 0.000 1.160 191 T CB -0.062 68.790 68.868 -0.026 0.000 0.923 191 T HN 0.154 nan 8.240 nan 0.000 0.442 192 Q N 2.338 122.055 119.800 -0.139 0.000 2.332 192 Q HA 0.393 4.733 4.340 0.000 0.000 0.263 192 Q C -1.101 174.635 176.000 -0.439 0.000 0.979 192 Q CA 0.433 56.054 55.803 -0.304 0.000 0.885 192 Q CB 0.666 29.160 28.738 -0.406 0.000 1.218 192 Q HN 0.333 nan 8.270 nan 0.000 0.405 193 T N 5.086 119.404 114.554 -0.393 0.000 2.770 193 T HA 0.394 4.745 4.350 0.000 0.000 0.283 193 T C -1.226 173.308 174.700 -0.278 0.000 0.988 193 T CA -0.212 61.727 62.100 -0.268 0.000 0.957 193 T CB 0.139 68.948 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 0.514 5.064 4.550 0.001 0.000 0.339 194 Y C 0.153 176.185 175.900 0.220 0.000 0.987 194 Y CA -1.478 56.768 58.100 0.243 0.000 1.140 194 Y CB 0.688 39.347 38.460 0.330 0.000 1.173 194 Y HN 0.373 nan 8.280 nan 0.000 0.486 195 I N 4.000 124.745 120.570 0.292 0.000 2.436 195 I HA 0.283 4.453 4.170 0.000 0.000 0.289 195 I C -0.139 175.837 176.117 -0.235 0.000 1.010 195 I CA -1.184 60.130 61.300 0.025 0.000 1.098 195 I CB 0.938 38.939 38.000 0.002 0.000 1.266 195 I HN 0.680 nan 8.210 nan 0.000 0.434 196 c N 4.237 122.445 118.600 -0.654 0.000 2.350 196 c HA 0.683 5.253 4.570 0.000 0.000 0.348 196 c C -0.041 173.720 174.090 -0.548 0.000 1.260 196 c CA -0.681 54.973 56.329 -1.126 0.000 1.966 196 c CB 0.210 41.674 42.510 -1.743 0.000 2.380 196 c HN 0.739 nan 8.230 nan 0.000 0.535 197 N N 2.164 120.603 118.700 -0.436 0.000 2.501 197 N HA 0.561 5.301 4.740 0.000 0.000 0.245 197 N C -0.398 174.994 175.510 -0.197 0.000 0.974 197 N CA -0.306 52.603 53.050 -0.235 0.000 0.941 197 N CB 1.608 40.009 38.487 -0.143 0.000 1.122 197 N HN 0.681 nan 8.380 nan 0.000 0.507 198 V N 1.759 121.571 119.914 -0.170 0.000 2.837 198 V HA 0.521 4.641 4.120 0.000 0.000 0.310 198 V C 0.114 176.153 176.094 -0.091 0.000 1.059 198 V CA -0.683 61.535 62.300 -0.135 0.000 1.004 198 V CB 1.548 33.285 31.823 -0.143 0.000 1.045 198 V HN 0.666 nan 8.190 nan 0.000 0.465 199 N N 0.985 119.640 118.700 -0.075 0.000 2.664 199 N HA 0.111 4.851 4.740 0.000 0.000 0.268 199 N C -1.041 174.449 175.510 -0.033 0.000 1.222 199 N CA -0.417 52.606 53.050 -0.045 0.000 0.805 199 N CB 0.669 39.127 38.487 -0.048 0.000 1.399 199 N HN 0.798 nan 8.380 nan 0.000 0.547 200 H N 3.887 122.904 119.070 -0.087 0.000 2.882 200 H HA 0.210 4.766 4.556 0.000 0.000 0.258 200 H C 0.679 175.993 175.328 -0.024 0.000 1.579 200 H CA 0.126 56.135 56.048 -0.066 0.000 1.340 200 H CB 0.631 30.355 29.762 -0.064 0.000 1.645 200 H HN 0.508 nan 8.280 nan 0.000 0.541 201 K N 2.833 123.170 120.400 -0.106 0.000 2.113 201 K HA -0.143 4.177 4.320 0.000 0.000 0.208 201 K C -0.937 175.661 176.600 -0.005 0.000 1.047 201 K CA 1.404 57.660 56.287 -0.051 0.000 0.928 201 K CB -0.634 31.820 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 1.153 178.568 177.300 0.191 0.000 1.170 202 P CA 1.801 64.946 63.100 0.075 0.000 0.902 202 P CB -0.035 31.724 31.700 0.098 0.000 0.789 203 S N -2.118 113.805 115.700 0.372 0.000 2.660 203 S HA 0.092 4.562 4.470 0.000 0.000 0.227 203 S C 0.430 175.103 174.600 0.121 0.000 0.948 203 S CA -0.241 58.072 58.200 0.189 0.000 0.948 203 S CB -1.325 61.928 63.200 0.088 0.000 0.779 203 S HN 0.039 nan 8.310 nan 0.000 0.487 204 N N 0.801 119.571 118.700 0.118 0.000 2.725 204 N HA -0.129 4.612 4.740 0.000 0.000 0.249 204 N C -0.772 174.768 175.510 0.049 0.000 1.103 204 N CA 1.404 54.492 53.050 0.062 0.000 0.707 204 N CB -2.320 36.191 38.487 0.040 0.000 1.043 204 N HN 0.544 nan 8.380 nan 0.000 0.553 205 T N 1.006 115.604 114.554 0.073 0.000 2.856 205 T HA 0.418 4.769 4.350 0.000 0.000 0.292 205 T C 0.627 175.335 174.700 0.014 0.000 0.980 205 T CA -0.238 61.881 62.100 0.032 0.000 1.091 205 T CB 1.518 70.393 68.868 0.012 0.000 0.936 205 T HN 0.039 nan 8.240 nan 0.000 0.503 206 K N 2.322 122.715 120.400 -0.013 0.000 2.579 206 K HA 0.603 4.923 4.320 0.000 0.000 0.250 206 K C -1.488 175.085 176.600 -0.046 0.000 0.952 206 K CA -0.659 55.611 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 2.700 122.573 119.914 -0.067 0.000 2.531 207 V HA 0.304 4.425 4.120 0.000 0.000 0.301 207 V C -0.888 175.143 176.094 -0.106 0.000 1.034 207 V CA -0.871 61.379 62.300 -0.083 0.000 0.865 207 V CB 2.029 33.794 31.823 -0.097 0.000 0.995 207 V HN 0.674 nan 8.190 nan 0.000 0.424 208 D N 3.148 123.490 120.400 -0.096 0.000 2.228 208 D HA 0.785 5.425 4.640 0.000 0.000 0.247 208 D C -0.473 175.764 176.300 -0.106 0.000 0.995 208 D CA -0.577 53.354 54.000 -0.114 0.000 0.903 208 D CB 2.181 42.929 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 0.370 4.690 4.320 0.000 0.000 0.259 209 K C -1.274 175.290 176.600 -0.059 0.000 0.932 209 K CA -0.738 55.496 56.287 -0.087 0.000 0.820 209 K CB 2.272 34.714 32.500 -0.097 0.000 1.345 209 K HN 0.216 nan 8.250 nan 0.000 0.432 210 K N 2.087 122.486 120.400 -0.002 0.000 2.156 210 K HA 0.709 5.029 4.320 0.000 0.000 0.250 210 K C -1.095 175.558 176.600 0.088 0.000 0.955 210 K CA -0.775 55.540 56.287 0.046 0.000 0.855 210 K CB 1.329 33.852 32.500 0.038 0.000 1.101 210 K HN 0.339 nan 8.250 nan 0.000 0.434 211 V N 1.801 121.804 119.914 0.149 0.000 2.823 211 V HA 0.515 4.635 4.120 0.000 0.000 0.312 211 V C -1.288 174.900 176.094 0.156 0.000 1.072 211 V CA -0.868 61.532 62.300 0.168 0.000 0.937 211 V CB 1.629 33.594 31.823 0.238 0.000 1.013 211 V HN 0.990 nan 8.190 nan 0.000 0.430 212 E N 2.700 122.974 120.200 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 2.333 32.076 29.700 0.071 0.000 1.233 212 E HN 0.443 nan 8.360 nan 0.000 0.414 213 P HA 0.197 nan 4.420 nan 0.000 0.266 213 P C -0.551 176.778 177.300 0.047 0.000 1.561 213 P CA -0.386 62.751 63.100 0.062 0.000 1.089 213 P CB 0.250 31.989 31.700 0.065 0.000 1.534 214 K N 0.000 120.427 120.400 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