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 2vhn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 I N -0.710 119.906 120.570 0.076 0.000 2.897 2 I HA 0.613 4.783 4.170 -0.000 0.000 0.299 2 I C 0.602 176.748 176.117 0.049 0.000 1.527 2 I CA -0.491 60.846 61.300 0.061 0.000 0.979 2 I CB 1.666 39.705 38.000 0.066 0.000 1.360 2 I HN 0.139 nan 8.210 nan 0.000 0.495 3 G N 4.472 113.296 108.800 0.041 0.000 2.199 3 G HA2 0.385 4.345 3.960 -0.000 0.000 0.364 3 G HA3 0.385 4.345 3.960 -0.000 0.000 0.364 3 G C -0.475 174.437 174.900 0.020 0.000 1.465 3 G CA 0.647 45.764 45.100 0.029 0.000 1.049 3 G HN 1.543 nan 8.290 nan 0.000 0.522 4 L N -5.051 116.180 121.223 0.013 0.000 5.352 4 L HA 0.444 4.784 4.340 -0.000 0.000 0.241 4 L C -1.641 175.227 176.870 -0.003 0.000 1.134 4 L CA -0.974 53.867 54.840 0.003 0.000 0.902 4 L CB -0.305 41.748 42.059 -0.010 0.000 1.616 4 L HN 0.594 nan 8.230 nan 0.000 0.360 5 V N 0.634 120.547 119.914 -0.001 0.000 3.048 5 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 5 V C 0.902 176.993 176.094 -0.005 0.000 1.214 5 V CA -0.018 62.280 62.300 -0.004 0.000 0.984 5 V CB 2.050 33.873 31.823 -0.000 0.000 1.054 5 V HN 1.054 nan 8.190 nan 0.000 0.430 6 G N 2.257 111.052 108.800 -0.008 0.000 2.225 6 G HA2 0.245 4.205 3.960 -0.000 0.000 0.245 6 G HA3 0.245 4.205 3.960 -0.000 0.000 0.245 6 G C 0.248 175.145 174.900 -0.005 0.000 1.249 6 G CA 0.215 45.310 45.100 -0.008 0.000 0.919 6 G HN 0.973 nan 8.290 nan 0.000 0.486 7 K N 1.587 121.984 120.400 -0.005 0.000 2.293 7 K HA 0.313 4.633 4.320 -0.000 0.000 0.248 7 K C 0.226 176.824 176.600 -0.004 0.000 1.094 7 K CA 0.019 56.303 56.287 -0.004 0.000 0.824 7 K CB 0.525 33.022 32.500 -0.005 0.000 1.106 7 K HN 0.376 nan 8.250 nan 0.000 0.514 8 K N 0.464 120.862 120.400 -0.003 0.000 2.805 8 K HA 0.188 4.508 4.320 -0.000 0.000 0.276 8 K C -1.429 175.169 176.600 -0.003 0.000 1.209 8 K CA -0.074 56.211 56.287 -0.003 0.000 1.065 8 K CB 0.823 33.321 32.500 -0.002 0.000 1.363 8 K HN 0.858 nan 8.250 nan 0.000 0.546 9 V N -0.164 119.748 119.914 -0.004 0.000 3.811 9 V HA -0.209 3.911 4.120 -0.000 0.000 0.542 9 V C 0.310 176.402 176.094 -0.003 0.000 0.683 9 V CA 1.059 63.356 62.300 -0.004 0.000 2.107 9 V CB -0.989 30.833 31.823 -0.003 0.000 2.499 9 V HN 0.765 nan 8.190 nan 0.000 0.521 10 G N 3.387 112.185 108.800 -0.004 0.000 2.621 10 G HA2 0.728 4.688 3.960 -0.000 0.000 0.271 10 G HA3 0.728 4.688 3.960 -0.000 0.000 0.271 10 G C -0.484 174.415 174.900 -0.002 0.000 1.236 10 G CA 0.030 45.128 45.100 -0.003 0.000 0.958 10 G HN 2.054 nan 8.290 nan 0.000 0.512 11 M N -2.007 117.593 119.600 -0.001 0.000 3.472 11 M HA 0.489 4.969 4.480 -0.000 0.000 0.293 11 M C -0.675 175.627 176.300 0.003 0.000 1.316 11 M CA -0.493 54.808 55.300 0.001 0.000 0.857 11 M CB 1.618 34.219 32.600 0.001 0.000 1.708 11 M HN 0.759 nan 8.290 nan 0.000 0.505 12 T N 0.078 114.635 114.554 0.006 0.000 2.932 12 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 12 T C -0.864 173.845 174.700 0.016 0.000 1.039 12 T CA -0.524 61.582 62.100 0.011 0.000 1.024 12 T CB 0.926 69.801 68.868 0.012 0.000 1.090 12 T HN 0.572 nan 8.240 nan 0.000 0.496 13 R N 3.533 124.048 120.500 0.025 0.000 2.834 13 R HA 0.254 4.594 4.340 -0.000 0.000 0.362 13 R C -0.004 176.340 176.300 0.072 0.000 1.147 13 R CA -0.552 55.569 56.100 0.036 0.000 1.125 13 R CB -0.342 29.976 30.300 0.030 0.000 1.361 13 R HN 0.607 nan 8.270 nan 0.000 0.598 14 I N 1.500 122.112 120.570 0.071 0.000 3.229 14 I HA -0.238 3.932 4.170 -0.000 0.000 0.341 14 I C 0.288 176.536 176.117 0.219 0.000 1.181 14 I CA 1.480 62.841 61.300 0.101 0.000 1.491 14 I CB -0.720 37.327 38.000 0.079 0.000 1.281 14 I HN 0.158 nan 8.210 nan 0.000 0.524 15 F N 4.873 124.819 119.950 -0.006 0.000 2.767 15 F HA 0.203 4.730 4.527 -0.000 0.000 0.317 15 F C 0.665 176.462 175.800 -0.006 0.000 1.119 15 F CA 0.259 58.256 58.000 -0.006 0.000 0.971 15 F CB 0.637 39.633 39.000 -0.006 0.000 1.251 15 F HN 0.683 nan 8.300 nan 0.000 0.450 16 T N 1.595 115.406 114.554 -1.239 0.000 11.666 16 T HA -0.244 4.106 4.350 -0.000 0.000 0.399 16 T C 0.735 175.185 174.700 -0.417 0.000 1.591 16 T CA 1.982 63.450 62.100 -1.054 0.000 2.578 16 T CB -0.920 67.418 68.868 -0.884 0.000 2.705 16 T HN 0.919 nan 8.240 nan 0.000 0.852 17 E N -1.315 118.730 120.200 -0.258 0.000 1.201 17 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 17 E C 0.102 176.651 176.600 -0.086 0.000 0.810 17 E CA 0.573 56.891 56.400 -0.136 0.000 0.897 17 E CB -0.344 29.280 29.700 -0.126 0.000 4.595 17 E HN 0.421 nan 8.360 nan 0.000 0.578 18 D N 0.059 120.407 120.400 -0.087 0.000 1.966 18 D HA 0.017 4.657 4.640 -0.000 0.000 0.256 18 D C 1.478 177.774 176.300 -0.007 0.000 0.991 18 D CA 2.489 56.468 54.000 -0.035 0.000 0.928 18 D CB -0.265 40.528 40.800 -0.012 0.000 1.166 18 D HN 0.362 nan 8.370 nan 0.000 0.469 19 G N -0.550 108.262 108.800 0.020 0.000 2.225 19 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 19 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 19 G C 1.139 176.049 174.900 0.017 0.000 0.988 19 G CA 0.845 45.960 45.100 0.025 0.000 0.625 19 G HN 0.380 nan 8.290 nan 0.000 0.527 20 V N 0.540 120.460 119.914 0.010 0.000 3.650 20 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 20 V C 1.643 177.742 176.094 0.008 0.000 1.281 20 V CA 0.910 63.213 62.300 0.005 0.000 1.120 20 V CB -0.039 31.783 31.823 -0.002 0.000 0.856 20 V HN 1.192 nan 8.190 nan 0.000 0.443 21 S N 1.449 117.159 115.700 0.017 0.000 2.711 21 S HA 0.308 4.778 4.470 -0.000 0.000 0.335 21 S C -0.318 174.290 174.600 0.013 0.000 1.175 21 S CA 0.135 58.346 58.200 0.018 0.000 1.372 21 S CB -0.482 62.741 63.200 0.038 0.000 1.337 21 S HN 0.532 nan 8.310 nan 0.000 0.572 22 I N 5.085 125.657 120.570 0.004 0.000 2.502 22 I HA 0.407 4.577 4.170 -0.000 0.000 0.276 22 I C -2.745 173.371 176.117 -0.003 0.000 1.057 22 I CA -2.618 58.683 61.300 0.002 0.000 1.163 22 I CB 1.865 39.865 38.000 0.000 0.000 1.288 22 I HN 0.404 nan 8.210 nan 0.000 0.479 23 P HA 0.277 nan 4.420 nan 0.000 0.290 23 P C -0.929 176.367 177.300 -0.006 0.000 1.283 23 P CA -0.478 62.618 63.100 -0.007 0.000 0.869 23 P CB 2.049 33.745 31.700 -0.008 0.000 1.100 24 V N 1.913 121.822 119.914 -0.008 0.000 2.259 24 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 24 V C 0.861 176.952 176.094 -0.006 0.000 1.051 24 V CA -0.415 61.882 62.300 -0.006 0.000 0.830 24 V CB 0.139 31.957 31.823 -0.008 0.000 1.080 24 V HN 0.730 nan 8.190 nan 0.000 0.467 25 T N 3.009 117.561 114.554 -0.004 0.000 2.822 25 T HA 0.102 4.452 4.350 -0.000 0.000 0.288 25 T C -0.203 174.497 174.700 -0.000 0.000 0.991 25 T CA 0.215 62.315 62.100 -0.001 0.000 1.176 25 T CB 0.924 69.791 68.868 -0.000 0.000 0.951 25 T HN 0.594 nan 8.240 nan 0.000 0.526 26 V N 7.762 127.678 119.914 0.003 0.000 2.293 26 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 26 V C 0.334 176.434 176.094 0.009 0.000 1.021 26 V CA -1.263 61.040 62.300 0.004 0.000 0.815 26 V CB 0.249 32.075 31.823 0.005 0.000 1.025 26 V HN 1.055 nan 8.190 nan 0.000 0.448 27 I N 4.898 125.472 120.570 0.007 0.000 3.094 27 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 27 I C 0.319 176.443 176.117 0.012 0.000 1.250 27 I CA 0.679 61.984 61.300 0.009 0.000 1.401 27 I CB 0.579 38.582 38.000 0.004 0.000 1.343 27 I HN 0.808 nan 8.210 nan 0.000 0.599 28 E N 6.592 126.801 120.200 0.015 0.000 2.934 28 E HA 0.149 4.499 4.350 -0.000 0.000 0.343 28 E C -1.090 175.519 176.600 0.015 0.000 1.148 28 E CA -0.397 56.013 56.400 0.017 0.000 0.803 28 E CB 1.064 30.782 29.700 0.029 0.000 1.541 28 E HN 0.488 nan 8.360 nan 0.000 0.380 29 V N 1.310 121.229 119.914 0.008 0.000 2.788 29 V HA -0.005 4.115 4.120 -0.000 0.000 0.307 29 V C 1.227 177.325 176.094 0.007 0.000 1.069 29 V CA -0.303 62.001 62.300 0.006 0.000 1.173 29 V CB 0.138 31.962 31.823 0.002 0.000 0.925 29 V HN 0.479 nan 8.190 nan 0.000 0.492 30 E N 4.941 125.144 120.200 0.006 0.000 4.507 30 E HA 0.233 4.583 4.350 -0.000 0.000 0.582 30 E C 0.460 177.065 176.600 0.009 0.000 1.208 30 E CA 0.950 57.353 56.400 0.006 0.000 3.975 30 E CB -0.918 28.784 29.700 0.003 0.000 1.535 30 E HN 1.188 nan 8.360 nan 0.000 0.296 31 A N -0.990 121.837 122.820 0.011 0.000 3.042 31 A HA 0.728 5.048 4.320 -0.000 0.000 0.229 31 A C -0.924 176.672 177.584 0.020 0.000 1.185 31 A CA -0.236 51.811 52.037 0.016 0.000 0.844 31 A CB 0.943 19.955 19.000 0.020 0.000 1.403 31 A HN 0.581 nan 8.150 nan 0.000 0.555 32 N N -0.430 118.287 118.700 0.029 0.000 4.004 32 N HA 0.008 4.748 4.740 -0.000 0.000 0.124 32 N C -0.066 175.473 175.510 0.050 0.000 1.274 32 N CA -0.236 52.837 53.050 0.039 0.000 1.629 32 N CB 0.322 38.830 38.487 0.035 0.000 1.685 32 N HN 0.648 nan 8.380 nan 0.000 0.741 33 R N 0.463 120.992 120.500 0.049 0.000 2.416 33 R HA -0.019 4.321 4.340 -0.000 0.000 0.205 33 R C 1.307 177.634 176.300 0.046 0.000 1.150 33 R CA 0.212 56.343 56.100 0.050 0.000 1.139 33 R CB -0.992 29.334 30.300 0.045 0.000 0.861 33 R HN 0.353 nan 8.270 nan 0.000 0.480 34 V N 1.548 121.499 119.914 0.063 0.000 2.409 34 V HA -0.379 3.741 4.120 -0.000 0.000 0.212 34 V C 0.814 176.892 176.094 -0.027 0.000 0.908 34 V CA 2.747 65.091 62.300 0.074 0.000 1.074 34 V CB -0.972 30.924 31.823 0.122 0.000 0.817 34 V HN 0.683 nan 8.190 nan 0.000 0.537 35 T N 1.914 116.466 114.554 -0.003 0.000 2.856 35 T HA 0.559 4.909 4.350 -0.000 0.000 0.306 35 T C -0.305 174.384 174.700 -0.019 0.000 1.062 35 T CA 0.579 62.644 62.100 -0.059 0.000 1.083 35 T CB 1.199 70.082 68.868 0.026 0.000 0.984 35 T HN 0.978 nan 8.240 nan 0.000 0.542 36 Q N -0.497 119.270 119.800 -0.055 0.000 2.765 36 Q HA 0.800 5.140 4.340 -0.000 0.000 0.343 36 Q C -1.630 174.330 176.000 -0.067 0.000 0.744 36 Q CA -0.867 54.926 55.803 -0.017 0.000 0.882 36 Q CB 0.788 29.515 28.738 -0.018 0.000 1.276 36 Q HN 0.430 nan 8.270 nan 0.000 0.508 37 V N -0.214 119.643 119.914 -0.095 0.000 3.178 37 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 37 V C -0.958 175.009 176.094 -0.212 0.000 1.262 37 V CA -0.376 61.835 62.300 -0.148 0.000 1.030 37 V CB 2.418 34.139 31.823 -0.170 0.000 1.074 37 V HN 0.853 nan 8.190 nan 0.000 0.438 38 K N 0.795 121.061 120.400 -0.224 0.000 3.690 38 K HA 0.613 4.933 4.320 -0.000 0.000 0.291 38 K C -0.658 175.765 176.600 -0.295 0.000 0.984 38 K CA -0.297 55.832 56.287 -0.263 0.000 1.581 38 K CB 0.678 33.072 32.500 -0.177 0.000 3.336 38 K HN 0.400 nan 8.250 nan 0.000 0.998 39 D N -0.447 119.824 120.400 -0.215 0.000 2.539 39 D HA 0.347 4.987 4.640 -0.000 0.000 0.232 39 D C -0.977 175.246 176.300 -0.128 0.000 1.256 39 D CA -0.083 53.806 54.000 -0.186 0.000 0.810 39 D CB 0.793 41.487 40.800 -0.177 0.000 1.090 39 D HN 0.063 nan 8.370 nan 0.000 0.519 40 L N -0.008 121.147 121.223 -0.114 0.000 2.434 40 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 40 L C -0.385 176.437 176.870 -0.080 0.000 0.983 40 L CA -0.538 54.251 54.840 -0.085 0.000 0.820 40 L CB 1.600 43.617 42.059 -0.070 0.000 1.361 40 L HN 0.033 nan 8.230 nan 0.000 0.410 41 A N 3.292 126.074 122.820 -0.064 0.000 2.925 41 A HA -0.210 4.110 4.320 -0.000 0.000 0.265 41 A C 0.361 177.907 177.584 -0.064 0.000 1.419 41 A CA 1.519 53.522 52.037 -0.057 0.000 0.807 41 A CB -2.209 16.756 19.000 -0.058 0.000 1.043 41 A HN 1.170 nan 8.150 nan 0.000 0.600 42 N N -3.255 115.402 118.700 -0.072 0.000 3.208 42 N HA 0.234 4.974 4.740 -0.000 0.000 0.375 42 N C -0.282 175.171 175.510 -0.096 0.000 1.270 42 N CA 0.209 53.210 53.050 -0.081 0.000 0.851 42 N CB -0.160 38.263 38.487 -0.107 0.000 2.246 42 N HN 0.427 nan 8.380 nan 0.000 0.381 43 D N -0.492 119.829 120.400 -0.132 0.000 2.582 43 D HA 0.291 4.931 4.640 -0.000 0.000 0.126 43 D C 1.229 177.408 176.300 -0.203 0.000 1.413 43 D CA 0.568 54.487 54.000 -0.134 0.000 1.518 43 D CB -0.684 40.058 40.800 -0.096 0.000 1.965 43 D HN 0.585 nan 8.370 nan 0.000 0.196 44 G N -1.018 107.628 108.800 -0.258 0.000 3.107 44 G HA2 0.200 4.160 3.960 -0.000 0.000 0.155 44 G HA3 0.200 4.160 3.960 -0.000 0.000 0.155 44 G C 0.192 174.796 174.900 -0.494 0.000 1.875 44 G CA 0.415 45.279 45.100 -0.394 0.000 1.004 44 G HN 0.271 nan 8.290 nan 0.000 0.480 45 Y N -1.080 118.744 120.300 -0.793 0.000 2.687 45 Y HA 0.410 4.960 4.550 -0.000 0.000 0.246 45 Y C 1.276 176.943 175.900 -0.387 0.000 1.061 45 Y CA 0.660 58.428 58.100 -0.552 0.000 1.400 45 Y CB 0.477 38.593 38.460 -0.573 0.000 1.325 45 Y HN 0.426 nan 8.280 nan 0.000 0.498 46 R N -1.224 119.151 120.500 -0.207 0.000 4.047 46 R HA 0.073 4.413 4.340 -0.000 0.000 0.412 46 R C -1.003 175.348 176.300 0.085 0.000 0.241 46 R CA 0.451 56.465 56.100 -0.145 0.000 1.313 46 R CB -1.501 28.643 30.300 -0.259 0.000 1.148 46 R HN 0.605 nan 8.270 nan 0.000 0.488 47 A N 0.281 123.241 122.820 0.233 0.000 1.833 47 A HA 0.219 4.539 4.320 -0.000 0.000 0.235 47 A C -0.112 177.641 177.584 0.282 0.000 2.559 47 A CA -0.645 51.520 52.037 0.214 0.000 2.095 47 A CB -0.311 18.792 19.000 0.171 0.000 0.424 47 A HN 0.452 nan 8.150 nan 0.000 0.957 48 I N 0.723 121.476 120.570 0.305 0.000 3.185 48 I HA -0.070 4.100 4.170 -0.000 0.000 0.300 48 I C 0.871 177.048 176.117 0.099 0.000 1.245 48 I CA 1.285 62.696 61.300 0.185 0.000 1.413 48 I CB 0.544 38.619 38.000 0.125 0.000 1.324 48 I HN 0.803 nan 8.210 nan 0.000 0.588 49 Q N 3.555 123.378 119.800 0.038 0.000 2.668 49 Q HA 0.681 5.021 4.340 -0.000 0.000 0.298 49 Q C -1.284 174.719 176.000 0.005 0.000 1.071 49 Q CA -0.673 55.147 55.803 0.028 0.000 0.789 49 Q CB 2.380 31.133 28.738 0.026 0.000 1.497 49 Q HN 0.448 nan 8.270 nan 0.000 0.460 50 V N -1.596 118.323 119.914 0.009 0.000 4.682 50 V HA 0.183 4.303 4.120 -0.000 0.000 0.552 50 V C 0.087 176.180 176.094 -0.001 0.000 1.694 50 V CA -0.166 62.134 62.300 -0.000 0.000 2.718 50 V CB -0.041 31.789 31.823 0.012 0.000 0.661 50 V HN 0.795 nan 8.190 nan 0.000 0.548 51 T N 0.981 115.533 114.554 -0.003 0.000 2.777 51 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 51 T C 1.197 175.893 174.700 -0.007 0.000 1.040 51 T CA 2.067 64.165 62.100 -0.002 0.000 1.141 51 T CB -0.277 68.591 68.868 -0.000 0.000 0.868 51 T HN 1.016 nan 8.240 nan 0.000 0.444 52 T N 1.430 115.978 114.554 -0.011 0.000 2.800 52 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 52 T C 0.833 175.525 174.700 -0.014 0.000 0.999 52 T CA -0.160 61.933 62.100 -0.013 0.000 1.176 52 T CB 0.563 69.422 68.868 -0.015 0.000 0.973 52 T HN 0.270 nan 8.240 nan 0.000 0.519 53 G N 2.224 111.016 108.800 -0.014 0.000 3.939 53 G HA2 0.495 4.455 3.960 -0.000 0.000 0.268 53 G HA3 0.495 4.455 3.960 -0.000 0.000 0.268 53 G C 0.609 175.496 174.900 -0.021 0.000 1.172 53 G CA -0.526 44.563 45.100 -0.018 0.000 1.614 53 G HN 1.287 nan 8.290 nan 0.000 0.639 54 A N 0.894 123.701 122.820 -0.022 0.000 2.504 54 A HA 0.047 4.367 4.320 -0.000 0.000 0.280 54 A C 1.467 179.037 177.584 -0.023 0.000 1.125 54 A CA 0.338 52.363 52.037 -0.021 0.000 0.873 54 A CB -0.112 18.876 19.000 -0.020 0.000 0.997 54 A HN 0.583 nan 8.150 nan 0.000 0.542 55 K N 1.324 121.712 120.400 -0.019 0.000 2.589 55 K HA -0.098 4.222 4.320 -0.000 0.000 0.195 55 K C 0.853 177.443 176.600 -0.017 0.000 1.040 55 K CA 0.665 56.941 56.287 -0.019 0.000 0.950 55 K CB -0.120 32.371 32.500 -0.015 0.000 0.781 55 K HN 0.708 nan 8.250 nan 0.000 0.486 56 K N 0.970 121.360 120.400 -0.017 0.000 2.258 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.266 56 K C 0.758 177.348 176.600 -0.017 0.000 1.204 56 K CA -0.190 56.089 56.287 -0.015 0.000 1.206 56 K CB 0.311 32.803 32.500 -0.014 0.000 0.854 56 K HN 0.133 nan 8.250 nan 0.000 0.453 57 A N 4.970 127.781 122.820 -0.015 0.000 1.825 57 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 57 A C 0.547 178.124 177.584 -0.011 0.000 1.206 57 A CA 0.912 52.940 52.037 -0.015 0.000 0.609 57 A CB -0.210 18.783 19.000 -0.012 0.000 0.851 57 A HN 0.789 nan 8.150 nan 0.000 0.445 58 N N 1.261 119.957 118.700 -0.007 0.000 2.400 58 N HA 0.188 4.928 4.740 -0.000 0.000 0.278 58 N C -0.201 175.309 175.510 -0.001 0.000 1.247 58 N CA 0.308 53.357 53.050 -0.002 0.000 0.970 58 N CB 0.350 38.836 38.487 -0.001 0.000 1.312 58 N HN 0.421 nan 8.380 nan 0.000 0.488 59 R N 1.120 121.621 120.500 0.002 0.000 2.637 59 R HA 0.298 4.638 4.340 -0.000 0.000 0.291 59 R C -0.531 175.779 176.300 0.016 0.000 0.963 59 R CA -0.762 55.342 56.100 0.007 0.000 0.901 59 R CB 0.728 31.031 30.300 0.005 0.000 1.160 59 R HN 0.129 nan 8.270 nan 0.000 0.457 60 V N 2.238 122.163 119.914 0.019 0.000 2.780 60 V HA -0.109 4.011 4.120 -0.000 0.000 0.301 60 V C 1.630 177.745 176.094 0.035 0.000 1.168 60 V CA 0.822 63.136 62.300 0.024 0.000 1.305 60 V CB -0.141 31.698 31.823 0.025 0.000 0.858 60 V HN 1.042 nan 8.190 nan 0.000 0.502 61 T N 3.746 118.321 114.554 0.034 0.000 2.529 61 T HA -0.245 4.105 4.350 -0.000 0.000 0.261 61 T C 1.919 176.655 174.700 0.061 0.000 1.110 61 T CA 2.259 64.385 62.100 0.042 0.000 1.192 61 T CB -0.335 68.554 68.868 0.034 0.000 0.864 61 T HN 0.974 nan 8.240 nan 0.000 0.407 62 K N 1.123 121.557 120.400 0.057 0.000 2.259 62 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 62 K C -0.662 175.996 176.600 0.096 0.000 1.044 62 K CA 1.643 57.972 56.287 0.070 0.000 0.931 62 K CB -2.109 30.426 32.500 0.058 0.000 0.726 62 K HN 0.418 nan 8.250 nan 0.000 0.467 63 P HA -0.083 nan 4.420 nan 0.000 0.214 63 P C 1.132 178.532 177.300 0.168 0.000 1.162 63 P CA 0.955 64.122 63.100 0.112 0.000 0.871 63 P CB -0.078 31.665 31.700 0.070 0.000 0.783 64 E N -0.904 119.375 120.200 0.131 0.000 2.517 64 E HA -0.091 4.259 4.350 -0.000 0.000 0.207 64 E C 0.679 177.460 176.600 0.302 0.000 1.144 64 E CA 0.558 57.055 56.400 0.161 0.000 0.920 64 E CB -0.372 29.375 29.700 0.079 0.000 0.867 64 E HN 0.110 nan 8.360 nan 0.000 0.580 65 A N -1.418 121.563 122.820 0.268 0.000 2.709 65 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 65 A C 1.471 179.143 177.584 0.147 0.000 1.280 65 A CA 0.187 52.285 52.037 0.102 0.000 1.034 65 A CB 0.105 19.139 19.000 0.056 0.000 1.255 65 A HN 0.245 nan 8.150 nan 0.000 0.547 66 G N 0.361 109.287 108.800 0.210 0.000 2.776 66 G HA2 0.209 4.169 3.960 -0.000 0.000 0.209 66 G HA3 0.209 4.169 3.960 -0.000 0.000 0.209 66 G C 0.659 175.746 174.900 0.311 0.000 1.145 66 G CA 0.932 46.157 45.100 0.208 0.000 0.791 66 G HN 0.827 nan 8.290 nan 0.000 0.530 67 H N -2.051 117.171 119.070 0.254 0.000 2.810 67 H HA 0.670 5.226 4.556 -0.000 0.000 0.316 67 H C -1.750 173.786 175.328 0.347 0.000 1.426 67 H CA -1.547 54.695 56.048 0.323 0.000 1.413 67 H CB 1.591 31.450 29.762 0.163 0.000 1.874 67 H HN -0.092 nan 8.280 nan 0.000 0.737 68 F N 0.330 120.111 119.950 -0.283 0.000 3.457 68 F HA 0.386 4.913 4.527 -0.000 0.000 0.429 68 F C 0.109 175.584 175.800 -0.542 0.000 1.029 68 F CA 0.046 57.454 58.000 -0.986 0.000 1.385 68 F CB 0.149 37.956 39.000 -1.989 0.000 2.701 68 F HN 0.935 nan 8.300 nan 0.000 0.714 69 A N 2.227 125.093 122.820 0.076 0.000 2.791 69 A HA 0.534 4.854 4.320 -0.000 0.000 0.212 69 A C 1.151 178.751 177.584 0.027 0.000 1.976 69 A CA 0.472 52.589 52.037 0.134 0.000 0.920 69 A CB 0.432 19.512 19.000 0.132 0.000 1.800 69 A HN 0.491 nan 8.150 nan 0.000 0.773 70 K N -2.597 117.820 120.400 0.030 0.000 2.600 70 K HA 0.352 4.672 4.320 -0.000 0.000 0.210 70 K C 0.660 177.257 176.600 -0.005 0.000 1.650 70 K CA 0.822 57.113 56.287 0.008 0.000 1.024 70 K CB 1.107 33.630 32.500 0.037 0.000 1.370 70 K HN 0.644 nan 8.250 nan 0.000 0.619 71 A N 0.427 123.246 122.820 -0.001 0.000 1.857 71 A HA 0.595 4.915 4.320 -0.000 0.000 0.198 71 A C 0.920 178.489 177.584 -0.025 0.000 1.775 71 A CA 1.064 53.094 52.037 -0.012 0.000 1.281 71 A CB 0.930 19.927 19.000 -0.004 0.000 1.355 71 A HN 0.275 nan 8.150 nan 0.000 0.417 72 G N -1.326 107.455 108.800 -0.032 0.000 2.458 72 G HA2 0.428 4.388 3.960 -0.000 0.000 0.066 72 G HA3 0.428 4.388 3.960 -0.000 0.000 0.066 72 G C -0.407 174.408 174.900 -0.141 0.000 0.986 72 G CA 0.694 45.742 45.100 -0.088 0.000 1.131 72 G HN 1.449 nan 8.290 nan 0.000 0.453 73 V N 1.213 121.055 119.914 -0.120 0.000 3.765 73 V HA -0.101 4.019 4.120 -0.000 0.000 0.447 73 V C 0.285 176.282 176.094 -0.161 0.000 0.680 73 V CA 1.431 63.669 62.300 -0.103 0.000 1.894 73 V CB -1.038 30.758 31.823 -0.044 0.000 2.321 73 V HN 1.040 nan 8.190 nan 0.000 0.492 74 E N 1.931 122.050 120.200 -0.136 0.000 2.602 74 E HA 0.854 5.204 4.350 -0.000 0.000 0.255 74 E C 0.386 176.950 176.600 -0.059 0.000 1.268 74 E CA 0.210 56.540 56.400 -0.116 0.000 1.007 74 E CB 1.727 31.371 29.700 -0.094 0.000 1.208 74 E HN 1.119 nan 8.360 nan 0.000 0.584 75 A N -0.706 122.091 122.820 -0.038 0.000 3.201 75 A HA 0.600 4.920 4.320 -0.000 0.000 0.303 75 A C 0.277 177.850 177.584 -0.017 0.000 1.173 75 A CA 0.004 52.028 52.037 -0.022 0.000 0.621 75 A CB 0.651 19.644 19.000 -0.013 0.000 1.468 75 A HN 0.639 nan 8.150 nan 0.000 0.632 76 G N -0.909 107.881 108.800 -0.016 0.000 2.853 76 G HA2 0.358 4.318 3.960 -0.000 0.000 0.202 76 G HA3 0.358 4.318 3.960 -0.000 0.000 0.202 76 G C 0.996 175.883 174.900 -0.021 0.000 1.118 76 G CA 0.918 46.007 45.100 -0.018 0.000 0.831 76 G HN 0.956 nan 8.290 nan 0.000 0.613 77 R N -0.954 119.528 120.500 -0.029 0.000 2.328 77 R HA 0.680 5.020 4.340 -0.000 0.000 0.114 77 R C 0.076 176.340 176.300 -0.060 0.000 1.543 77 R CA 0.143 56.214 56.100 -0.048 0.000 1.352 77 R CB -0.074 30.188 30.300 -0.062 0.000 1.142 77 R HN 0.741 nan 8.270 nan 0.000 0.443 78 G N 0.791 109.532 108.800 -0.099 0.000 2.492 78 G HA2 0.205 4.165 3.960 -0.000 0.000 0.283 78 G HA3 0.205 4.165 3.960 -0.000 0.000 0.283 78 G C -1.708 173.014 174.900 -0.295 0.000 1.274 78 G CA -0.611 44.407 45.100 -0.137 0.000 1.215 78 G HN 0.321 nan 8.290 nan 0.000 0.598 79 L N 2.503 123.509 121.223 -0.362 0.000 2.323 79 L HA 0.956 5.296 4.340 -0.000 0.000 0.265 79 L C 0.889 177.475 176.870 -0.474 0.000 1.012 79 L CA -1.003 53.385 54.840 -0.753 0.000 0.820 79 L CB 1.455 43.130 42.059 -0.640 0.000 1.334 79 L HN 0.618 nan 8.230 nan 0.000 0.427 80 W N 0.975 122.311 121.300 0.061 0.000 3.349 80 W HA 0.603 5.263 4.660 -0.000 0.000 0.645 80 W C -0.039 176.538 176.519 0.096 0.000 2.564 80 W CA 0.070 57.461 57.345 0.076 0.000 1.006 80 W CB 0.190 29.704 29.460 0.090 0.000 2.966 80 W HN 0.526 nan 8.180 nan 0.000 0.601 81 E N -2.192 118.534 120.200 0.877 0.000 4.083 81 E HA 0.297 4.647 4.350 -0.000 0.000 0.137 81 E C -0.816 176.067 176.600 0.471 0.000 1.509 81 E CA -0.144 56.566 56.400 0.516 0.000 0.878 81 E CB 0.243 30.130 29.700 0.313 0.000 2.223 81 E HN 0.198 nan 8.360 nan 0.000 0.762 82 F N -0.858 119.103 119.950 0.017 0.000 3.484 82 F HA 0.303 4.830 4.527 -0.000 0.000 0.276 82 F C -1.075 174.661 175.800 -0.107 0.000 1.186 82 F CA 0.098 58.071 58.000 -0.045 0.000 0.939 82 F CB -0.171 38.778 39.000 -0.084 0.000 2.132 82 F HN 0.184 nan 8.300 nan 0.000 0.272 83 R N 2.181 122.658 120.500 -0.040 0.000 2.234 83 R HA 0.589 4.929 4.340 -0.000 0.000 0.324 83 R C -0.424 175.741 176.300 -0.225 0.000 1.054 83 R CA 0.475 56.329 56.100 -0.409 0.000 0.912 83 R CB 0.950 31.047 30.300 -0.339 0.000 1.030 83 R HN 0.621 nan 8.270 nan 0.000 0.455 84 L N 3.273 124.343 121.223 -0.254 0.000 1.309 84 L HA 0.507 4.847 4.340 -0.000 0.000 0.059 84 L C -1.457 175.394 176.870 -0.032 0.000 1.564 84 L CA 1.277 56.057 54.840 -0.100 0.000 1.088 84 L CB -0.502 41.540 42.059 -0.028 0.000 2.160 84 L HN 0.973 nan 8.230 nan 0.000 0.431 85 A N 0.484 123.328 122.820 0.040 0.000 2.384 85 A HA 0.496 4.816 4.320 -0.000 0.000 0.672 85 A C -0.411 177.203 177.584 0.050 0.000 0.141 85 A CA 0.301 52.388 52.037 0.083 0.000 0.086 85 A CB -1.255 17.785 19.000 0.067 0.000 3.885 85 A HN 0.744 nan 8.150 nan 0.000 0.540 86 E N 1.297 121.527 120.200 0.049 0.000 2.419 86 E HA 0.497 4.847 4.350 -0.000 0.000 0.285 86 E C 0.505 177.120 176.600 0.026 0.000 1.079 86 E CA -0.256 56.165 56.400 0.034 0.000 0.864 86 E CB 0.822 30.545 29.700 0.039 0.000 1.216 86 E HN 2.317 nan 8.360 nan 0.000 0.428 87 G N 1.610 110.422 108.800 0.020 0.000 3.077 87 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.259 87 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.259 87 G C 0.144 175.051 174.900 0.013 0.000 1.268 87 G CA 0.266 45.377 45.100 0.017 0.000 0.944 87 G HN 0.487 nan 8.290 nan 0.000 0.632 88 E N -0.603 119.604 120.200 0.012 0.000 2.968 88 E HA 0.237 4.587 4.350 -0.000 0.000 0.202 88 E C 0.088 176.692 176.600 0.007 0.000 0.979 88 E CA -0.332 56.064 56.400 -0.007 0.000 1.192 88 E CB 0.336 30.023 29.700 -0.021 0.000 1.059 88 E HN 0.567 nan 8.360 nan 0.000 0.470 89 E N -0.466 119.759 120.200 0.041 0.000 2.785 89 E HA -0.161 4.189 4.350 -0.000 0.000 0.285 89 E C 0.108 176.778 176.600 0.118 0.000 1.006 89 E CA 0.852 57.306 56.400 0.089 0.000 0.996 89 E CB 0.208 29.957 29.700 0.082 0.000 1.025 89 E HN 0.291 nan 8.360 nan 0.000 0.467 90 F N -0.426 119.577 119.950 0.088 0.000 2.711 90 F HA 0.086 4.613 4.527 -0.000 0.000 0.296 90 F C 0.808 176.701 175.800 0.155 0.000 1.096 90 F CA 0.551 58.627 58.000 0.126 0.000 1.280 90 F CB 1.007 40.097 39.000 0.151 0.000 1.060 90 F HN 0.493 nan 8.300 nan 0.000 0.608 91 T N -0.762 114.002 114.554 0.350 0.000 4.255 91 T HA 0.175 4.525 4.350 -0.000 0.000 0.316 91 T C -0.800 173.969 174.700 0.115 0.000 0.884 91 T CA 0.173 62.401 62.100 0.213 0.000 0.826 91 T CB -0.282 68.709 68.868 0.205 0.000 1.094 91 T HN -0.065 nan 8.240 nan 0.000 0.665 92 V N -1.194 118.790 119.914 0.116 0.000 2.419 92 V HA 1.001 5.121 4.120 -0.000 0.000 0.287 92 V C -0.215 175.918 176.094 0.066 0.000 1.017 92 V CA -0.206 62.136 62.300 0.071 0.000 0.844 92 V CB 0.809 32.666 31.823 0.056 0.000 1.011 92 V HN 0.774 nan 8.190 nan 0.000 0.429 93 G N 3.147 111.977 108.800 0.049 0.000 2.282 93 G HA2 0.313 4.273 3.960 -0.000 0.000 0.274 93 G HA3 0.313 4.273 3.960 -0.000 0.000 0.274 93 G C -1.585 173.334 174.900 0.031 0.000 1.718 93 G CA -0.757 44.367 45.100 0.040 0.000 0.927 93 G HN 0.996 nan 8.290 nan 0.000 0.733 94 Q N 0.190 120.003 119.800 0.021 0.000 2.230 94 Q HA 0.679 5.019 4.340 -0.000 0.000 0.253 94 Q C -0.247 175.761 176.000 0.012 0.000 0.919 94 Q CA -0.580 55.232 55.803 0.014 0.000 0.908 94 Q CB 1.444 30.186 28.738 0.006 0.000 1.245 94 Q HN 0.551 nan 8.270 nan 0.000 0.437 95 S N 4.357 120.064 115.700 0.012 0.000 2.566 95 S HA 0.433 4.903 4.470 -0.000 0.000 0.324 95 S C -0.246 174.352 174.600 -0.003 0.000 1.081 95 S CA -0.681 57.523 58.200 0.007 0.000 1.105 95 S CB 0.285 63.496 63.200 0.018 0.000 0.981 95 S HN 0.585 nan 8.310 nan 0.000 0.464 96 I N 3.695 124.252 120.570 -0.021 0.000 2.815 96 I HA 0.007 4.177 4.170 -0.000 0.000 0.291 96 I C 1.853 177.953 176.117 -0.029 0.000 1.209 96 I CA -0.066 61.215 61.300 -0.033 0.000 1.431 96 I CB 0.731 38.695 38.000 -0.060 0.000 1.351 96 I HN 0.697 nan 8.210 nan 0.000 0.585 97 S N 4.432 120.122 115.700 -0.017 0.000 2.402 97 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 97 S C 0.721 175.325 174.600 0.007 0.000 1.030 97 S CA 0.813 59.015 58.200 0.002 0.000 1.003 97 S CB 0.089 63.294 63.200 0.008 0.000 0.813 97 S HN 0.414 nan 8.310 nan 0.000 0.477 98 V N 1.722 121.606 119.914 -0.050 0.000 2.539 98 V HA 0.486 4.606 4.120 -0.000 0.000 0.292 98 V C 0.141 176.038 176.094 -0.329 0.000 1.045 98 V CA -0.680 61.530 62.300 -0.149 0.000 0.945 98 V CB 1.757 33.487 31.823 -0.156 0.000 0.993 98 V HN 0.356 nan 8.190 nan 0.000 0.464 99 E N 2.555 122.359 120.200 -0.661 0.000 2.561 99 E HA 0.355 4.705 4.350 -0.000 0.000 0.254 99 E C -0.381 175.820 176.600 -0.665 0.000 1.213 99 E CA -0.561 55.535 56.400 -0.507 0.000 0.995 99 E CB 0.793 30.410 29.700 -0.139 0.000 1.233 99 E HN 0.395 nan 8.360 nan 0.000 0.556 100 L N 3.637 124.680 121.223 -0.300 0.000 2.865 100 L HA 0.186 4.526 4.340 -0.000 0.000 0.233 100 L C -0.529 176.317 176.870 -0.039 0.000 1.320 100 L CA 0.230 54.954 54.840 -0.193 0.000 1.225 100 L CB -1.140 40.869 42.059 -0.084 0.000 1.542 100 L HN 0.434 nan 8.230 nan 0.000 0.432 101 F N -0.456 119.497 119.950 0.006 0.000 2.925 101 F HA 0.638 5.165 4.527 -0.000 0.000 0.302 101 F C 1.065 176.868 175.800 0.004 0.000 1.189 101 F CA -1.348 56.655 58.000 0.005 0.000 1.346 101 F CB -1.375 37.628 39.000 0.005 0.000 0.954 101 F HN 0.219 nan 8.300 nan 0.000 0.506 102 A N 2.183 125.239 122.820 0.392 0.000 5.172 102 A HA -0.397 3.923 4.320 -0.000 0.000 0.351 102 A C 1.637 179.455 177.584 0.391 0.000 1.659 102 A CA 3.080 55.278 52.037 0.269 0.000 0.696 102 A CB -1.905 17.170 19.000 0.126 0.000 1.492 102 A HN 0.778 nan 8.150 nan 0.000 0.407 103 D N -4.519 115.915 120.400 0.058 0.000 1.943 103 D HA 0.175 4.815 4.640 -0.000 0.000 0.555 103 D C -0.026 176.071 176.300 -0.340 0.000 0.861 103 D CA 0.843 54.706 54.000 -0.229 0.000 1.048 103 D CB -0.224 40.572 40.800 -0.006 0.000 1.518 103 D HN 0.986 nan 8.370 nan 0.000 0.494 104 V N 2.120 121.929 119.914 -0.173 0.000 2.271 104 V HA 0.361 4.481 4.120 -0.000 0.000 0.259 104 V C -0.137 175.896 176.094 -0.101 0.000 1.030 104 V CA -0.449 61.772 62.300 -0.133 0.000 0.957 104 V CB 0.689 32.470 31.823 -0.069 0.000 1.186 104 V HN 0.058 nan 8.190 nan 0.000 0.471 105 K N 1.128 121.450 120.400 -0.131 0.000 2.400 105 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 105 K C -0.371 176.191 176.600 -0.063 0.000 1.069 105 K CA -1.145 55.097 56.287 -0.076 0.000 0.965 105 K CB 1.284 33.748 32.500 -0.059 0.000 1.365 105 K HN -0.043 nan 8.250 nan 0.000 0.539 106 K N 1.974 122.352 120.400 -0.037 0.000 2.526 106 K HA 0.189 4.509 4.320 -0.000 0.000 0.214 106 K C -0.416 176.172 176.600 -0.021 0.000 1.088 106 K CA -0.269 56.000 56.287 -0.029 0.000 1.058 106 K CB 0.731 33.219 32.500 -0.020 0.000 1.653 106 K HN 0.425 nan 8.250 nan 0.000 0.521 107 V N 1.518 121.415 119.914 -0.027 0.000 3.319 107 V HA 0.166 4.286 4.120 -0.000 0.000 0.303 107 V C -0.759 175.327 176.094 -0.013 0.000 1.094 107 V CA 0.159 62.451 62.300 -0.012 0.000 1.106 107 V CB 0.829 32.643 31.823 -0.015 0.000 1.099 107 V HN 0.857 nan 8.190 nan 0.000 0.476 108 D N 1.821 122.217 120.400 -0.006 0.000 2.688 108 D HA 0.439 5.079 4.640 -0.000 0.000 0.210 108 D C -0.532 175.763 176.300 -0.007 0.000 1.333 108 D CA -0.622 53.372 54.000 -0.010 0.000 0.920 108 D CB 1.155 41.948 40.800 -0.012 0.000 1.554 108 D HN 0.466 nan 8.370 nan 0.000 0.579 109 V N 1.513 121.421 119.914 -0.010 0.000 4.012 109 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 109 V C 0.547 176.634 176.094 -0.012 0.000 1.020 109 V CA -0.036 62.258 62.300 -0.009 0.000 1.039 109 V CB 0.486 32.302 31.823 -0.011 0.000 1.203 109 V HN 0.880 nan 8.190 nan 0.000 0.456 110 T N 0.307 114.853 114.554 -0.014 0.000 4.009 110 T HA 0.497 4.847 4.350 -0.000 0.000 0.323 110 T C -0.012 174.675 174.700 -0.021 0.000 0.760 110 T CA 0.115 62.204 62.100 -0.019 0.000 0.987 110 T CB 0.612 69.469 68.868 -0.019 0.000 1.070 110 T HN 1.173 nan 8.240 nan 0.000 0.471 111 G N 1.244 110.031 108.800 -0.021 0.000 2.795 111 G HA2 0.777 4.737 3.960 -0.000 0.000 0.267 111 G HA3 0.777 4.737 3.960 -0.000 0.000 0.267 111 G C -0.333 174.553 174.900 -0.024 0.000 1.362 111 G CA -0.712 44.375 45.100 -0.022 0.000 1.048 111 G HN 0.652 nan 8.290 nan 0.000 0.547 112 T N -2.303 112.237 114.554 -0.022 0.000 2.833 112 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 112 T C 0.268 174.956 174.700 -0.021 0.000 1.015 112 T CA -0.247 61.839 62.100 -0.023 0.000 0.963 112 T CB 1.136 69.990 68.868 -0.022 0.000 0.955 112 T HN 0.756 nan 8.240 nan 0.000 0.449 113 S N 3.035 118.721 115.700 -0.024 0.000 2.574 113 S HA -0.024 4.446 4.470 -0.000 0.000 0.302 113 S C 0.496 175.086 174.600 -0.018 0.000 1.270 113 S CA 0.139 58.326 58.200 -0.023 0.000 1.040 113 S CB -0.133 63.050 63.200 -0.027 0.000 0.767 113 S HN 0.722 nan 8.310 nan 0.000 0.494 114 K N 2.372 122.763 120.400 -0.015 0.000 2.319 114 K HA 0.250 4.570 4.320 -0.000 0.000 0.265 114 K C 0.767 177.361 176.600 -0.010 0.000 1.000 114 K CA 0.311 56.592 56.287 -0.011 0.000 0.943 114 K CB 0.303 32.798 32.500 -0.008 0.000 0.950 114 K HN 0.724 nan 8.250 nan 0.000 0.485 115 G N 2.671 111.468 108.800 -0.006 0.000 2.439 115 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.298 115 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.298 115 G C 0.547 175.449 174.900 0.003 0.000 1.044 115 G CA -0.349 44.749 45.100 -0.003 0.000 1.168 115 G HN 0.496 nan 8.290 nan 0.000 0.433 116 K N 2.059 122.459 120.400 0.001 0.000 2.366 116 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 116 K C 1.647 178.262 176.600 0.026 0.000 1.044 116 K CA 0.699 56.992 56.287 0.009 0.000 0.973 116 K CB -0.007 32.494 32.500 0.003 0.000 0.767 116 K HN 0.901 nan 8.250 nan 0.000 0.475 117 G N 1.500 110.316 108.800 0.026 0.000 2.632 117 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.224 117 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.224 117 G C -0.659 174.289 174.900 0.080 0.000 1.341 117 G CA -0.519 44.618 45.100 0.063 0.000 0.880 117 G HN 0.182 nan 8.290 nan 0.000 0.566 118 F N 1.761 121.716 119.950 0.009 0.000 2.484 118 F HA 0.500 5.027 4.527 -0.000 0.000 0.360 118 F C 0.995 176.804 175.800 0.015 0.000 1.101 118 F CA 0.972 58.980 58.000 0.013 0.000 1.251 118 F CB 0.745 39.753 39.000 0.013 0.000 1.132 118 F HN 0.966 nan 8.300 nan 0.000 0.570 119 A N 4.165 127.097 122.820 0.187 0.000 2.374 119 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 119 A C -0.086 177.630 177.584 0.220 0.000 1.094 119 A CA -0.183 51.953 52.037 0.166 0.000 0.765 119 A CB 0.875 19.910 19.000 0.060 0.000 1.268 119 A HN 0.945 nan 8.150 nan 0.000 0.438 120 G N -0.562 108.341 108.800 0.172 0.000 2.588 120 G HA2 0.366 4.326 3.960 -0.000 0.000 0.278 120 G HA3 0.366 4.326 3.960 -0.000 0.000 0.278 120 G C 0.993 175.970 174.900 0.127 0.000 1.307 120 G CA 0.633 45.824 45.100 0.151 0.000 1.016 120 G HN 0.921 nan 8.290 nan 0.000 0.503 121 T N -1.125 113.499 114.554 0.117 0.000 2.977 121 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 121 T C 2.147 176.919 174.700 0.119 0.000 1.105 121 T CA 1.322 63.494 62.100 0.119 0.000 1.116 121 T CB -0.284 68.641 68.868 0.095 0.000 0.878 121 T HN 0.196 nan 8.240 nan 0.000 0.509 122 V N 0.571 120.540 119.914 0.091 0.000 3.444 122 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 122 V C 1.722 177.862 176.094 0.077 0.000 1.188 122 V CA 1.026 63.366 62.300 0.067 0.000 1.168 122 V CB -0.868 30.960 31.823 0.008 0.000 0.810 122 V HN 0.509 nan 8.190 nan 0.000 0.500 123 K N -0.714 119.746 120.400 0.100 0.000 2.868 123 K HA 0.271 4.591 4.320 -0.000 0.000 0.217 123 K C 1.910 178.580 176.600 0.116 0.000 1.712 123 K CA -0.531 55.810 56.287 0.090 0.000 1.134 123 K CB 0.038 32.574 32.500 0.060 0.000 2.040 123 K HN -0.031 nan 8.250 nan 0.000 0.487 124 R N 0.368 120.930 120.500 0.103 0.000 2.204 124 R HA -0.157 4.183 4.340 -0.000 0.000 0.253 124 R C 0.099 176.518 176.300 0.199 0.000 1.172 124 R CA 1.170 57.328 56.100 0.096 0.000 0.994 124 R CB 0.006 30.345 30.300 0.066 0.000 0.874 124 R HN 0.272 nan 8.270 nan 0.000 0.462 125 W N 1.047 122.368 121.300 0.035 0.000 2.728 125 W HA 0.254 4.914 4.660 -0.000 0.000 0.324 125 W C -1.200 175.360 176.519 0.068 0.000 1.012 125 W CA -1.993 55.382 57.345 0.050 0.000 1.279 125 W CB -0.127 29.386 29.460 0.089 0.000 1.289 125 W HN -0.140 nan 8.180 nan 0.000 0.418 126 N N 4.093 123.108 118.700 0.525 0.000 3.007 126 N HA -0.063 4.677 4.740 -0.000 0.000 0.329 126 N C -1.002 174.644 175.510 0.227 0.000 1.209 126 N CA 0.598 53.815 53.050 0.278 0.000 1.176 126 N CB -0.338 38.228 38.487 0.133 0.000 1.426 126 N HN 0.034 nan 8.380 nan 0.000 0.554 127 F N 1.730 121.651 119.950 -0.048 0.000 3.090 127 F HA 0.403 4.930 4.527 -0.000 0.000 0.381 127 F C -0.128 175.514 175.800 -0.264 0.000 1.231 127 F CA -0.691 57.102 58.000 -0.344 0.000 1.177 127 F CB 0.310 38.696 39.000 -1.024 0.000 1.598 127 F HN 0.092 nan 8.300 nan 0.000 0.589 128 R N 1.179 121.748 120.500 0.115 0.000 3.135 128 R HA 0.567 4.907 4.340 -0.000 0.000 0.276 128 R C -1.553 174.824 176.300 0.130 0.000 0.925 128 R CA -0.486 55.643 56.100 0.049 0.000 0.809 128 R CB 1.025 31.346 30.300 0.036 0.000 1.511 128 R HN 0.360 nan 8.270 nan 0.000 0.486 129 T N -2.580 112.063 114.554 0.149 0.000 2.684 129 T HA 0.318 4.668 4.350 -0.000 0.000 0.279 129 T C -1.070 173.710 174.700 0.134 0.000 1.997 129 T CA 0.703 62.986 62.100 0.306 0.000 0.938 129 T CB 0.871 69.781 68.868 0.070 0.000 2.162 129 T HN 0.734 nan 8.240 nan 0.000 0.423 130 Q N 0.144 119.761 119.800 -0.306 0.000 1.747 130 Q HA 0.520 4.860 4.340 -0.000 0.000 0.147 130 Q C -1.013 174.810 176.000 -0.296 0.000 0.477 130 Q CA 0.307 55.991 55.803 -0.199 0.000 0.771 130 Q CB 0.896 29.622 28.738 -0.020 0.000 0.893 130 Q HN 0.626 nan 8.270 nan 0.000 0.252 131 D N -2.875 117.319 120.400 -0.342 0.000 3.024 131 D HA 0.584 5.224 4.640 -0.000 0.000 0.354 131 D C -1.525 174.709 176.300 -0.110 0.000 1.431 131 D CA 0.391 54.280 54.000 -0.187 0.000 0.842 131 D CB 0.979 41.729 40.800 -0.084 0.000 1.437 131 D HN 0.398 nan 8.370 nan 0.000 0.507 132 A N -0.574 122.216 122.820 -0.050 0.000 2.381 132 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 132 A C 0.789 178.367 177.584 -0.011 0.000 2.810 132 A CA 0.633 52.659 52.037 -0.019 0.000 1.564 132 A CB -0.362 18.638 19.000 -0.001 0.000 0.368 132 A HN 0.308 nan 8.150 nan 0.000 0.558 133 T N -0.332 114.225 114.554 0.005 0.000 2.852 133 T HA 0.145 4.495 4.350 -0.000 0.000 0.256 133 T C 0.586 175.337 174.700 0.085 0.000 1.038 133 T CA 1.386 63.508 62.100 0.036 0.000 1.141 133 T CB -0.107 68.789 68.868 0.047 0.000 0.869 133 T HN 0.611 nan 8.240 nan 0.000 0.439 134 H N -1.748 117.312 119.070 -0.017 0.000 3.016 134 H HA 0.453 5.009 4.556 -0.000 0.000 0.362 134 H C -0.168 175.153 175.328 -0.012 0.000 1.233 134 H CA 0.321 56.362 56.048 -0.012 0.000 1.124 134 H CB 1.883 31.638 29.762 -0.012 0.000 1.850 134 H HN 0.448 nan 8.280 nan 0.000 0.549 135 G N 2.656 111.462 108.800 0.011 0.000 2.643 135 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 135 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 135 G C -0.149 174.746 174.900 -0.008 0.000 1.120 135 G CA 0.234 45.364 45.100 0.050 0.000 1.165 135 G HN 0.597 nan 8.290 nan 0.000 0.540 136 N N 0.401 119.071 118.700 -0.051 0.000 3.052 136 N HA 0.408 5.148 4.740 -0.000 0.000 0.302 136 N C 0.731 176.233 175.510 -0.013 0.000 1.332 136 N CA 0.340 53.371 53.050 -0.033 0.000 1.129 136 N CB 0.056 38.511 38.487 -0.054 0.000 1.436 136 N HN 0.781 nan 8.380 nan 0.000 0.536 137 S N -0.138 115.563 115.700 0.002 0.000 2.486 137 S HA 0.461 4.931 4.470 -0.000 0.000 0.144 137 S C 0.108 174.719 174.600 0.017 0.000 1.542 137 S CA -0.567 57.637 58.200 0.008 0.000 1.262 137 S CB 0.271 63.474 63.200 0.005 0.000 1.462 137 S HN 0.201 nan 8.310 nan 0.000 0.381 138 L N 0.167 121.405 121.223 0.026 0.000 1.455 138 L HA 0.047 4.387 4.340 -0.000 0.000 0.482 138 L C 0.467 177.365 176.870 0.047 0.000 0.840 138 L CA 1.027 55.888 54.840 0.035 0.000 2.502 138 L CB -1.312 40.763 42.059 0.026 0.000 1.274 138 L HN 0.631 nan 8.230 nan 0.000 0.587 139 S N 2.152 117.872 115.700 0.034 0.000 3.897 139 S HA -0.006 4.464 4.470 -0.000 0.000 0.466 139 S C 0.122 174.786 174.600 0.106 0.000 1.095 139 S CA 0.798 59.020 58.200 0.037 0.000 1.179 139 S CB -0.811 62.401 63.200 0.020 0.000 0.777 139 S HN 0.417 nan 8.310 nan 0.000 0.521 140 H N 3.041 122.115 119.070 0.006 0.000 3.094 140 H HA -0.142 4.414 4.556 -0.000 0.000 0.260 140 H C 0.694 176.030 175.328 0.013 0.000 0.696 140 H CA 1.765 57.819 56.048 0.010 0.000 0.807 140 H CB -0.083 29.686 29.762 0.011 0.000 1.399 140 H HN 0.968 nan 8.280 nan 0.000 0.277 141 R N -0.720 119.927 120.500 0.245 0.000 4.232 141 R HA -0.066 4.274 4.340 -0.000 0.000 0.092 141 R C -0.191 176.172 176.300 0.104 0.000 0.561 141 R CA 0.299 56.467 56.100 0.113 0.000 0.559 141 R CB -1.146 29.192 30.300 0.063 0.000 1.231 141 R HN 0.769 nan 8.270 nan 0.000 0.531 142 V N 1.286 121.244 119.914 0.073 0.000 3.875 142 V HA -0.215 3.905 4.120 -0.000 0.000 0.516 142 V C -2.088 174.037 176.094 0.051 0.000 1.170 142 V CA 0.863 63.198 62.300 0.058 0.000 2.110 142 V CB -0.871 30.980 31.823 0.047 0.000 2.317 142 V HN 0.633 nan 8.190 nan 0.000 0.519 143 P HA 0.634 nan 4.420 nan 0.000 0.289 143 P C 0.516 177.824 177.300 0.013 0.000 1.300 143 P CA 0.209 63.324 63.100 0.024 0.000 0.828 143 P CB 1.337 33.057 31.700 0.033 0.000 1.235 144 G N -1.744 107.055 108.800 -0.002 0.000 3.839 144 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 144 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 144 G C -0.072 174.829 174.900 0.001 0.000 1.005 144 G CA 0.168 45.265 45.100 -0.005 0.000 0.824 144 G HN 0.674 nan 8.290 nan 0.000 0.489 145 S N -0.717 114.990 115.700 0.011 0.000 3.585 145 S HA -0.240 4.230 4.470 -0.000 0.000 0.838 145 S C 0.497 175.117 174.600 0.033 0.000 1.320 145 S CA 0.104 58.322 58.200 0.030 0.000 0.956 145 S CB -0.640 62.581 63.200 0.035 0.000 0.463 145 S HN 1.056 nan 8.310 nan 0.000 0.392 146 I N 3.937 124.546 120.570 0.064 0.000 3.085 146 I HA 0.154 4.324 4.170 -0.000 0.000 0.302 146 I C 1.779 177.943 176.117 0.079 0.000 1.234 146 I CA 0.999 62.359 61.300 0.101 0.000 1.396 146 I CB -1.089 37.018 38.000 0.177 0.000 1.385 146 I HN 0.727 nan 8.210 nan 0.000 0.533 147 G N 5.471 114.302 108.800 0.052 0.000 2.800 147 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.190 147 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.190 147 G C 0.140 175.077 174.900 0.062 0.000 1.468 147 G CA 0.320 45.441 45.100 0.036 0.000 0.840 147 G HN 0.864 nan 8.290 nan 0.000 0.588 148 Q N 0.350 120.194 119.800 0.072 0.000 3.145 148 Q HA -0.234 4.106 4.340 -0.000 0.000 0.187 148 Q C 0.475 176.512 176.000 0.061 0.000 1.702 148 Q CA 1.099 56.954 55.803 0.087 0.000 0.351 148 Q CB -0.534 28.305 28.738 0.168 0.000 0.906 148 Q HN 0.702 nan 8.270 nan 0.000 0.431 149 N N 1.714 120.439 118.700 0.043 0.000 2.244 149 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 149 N C 0.304 175.828 175.510 0.024 0.000 1.047 149 N CA 0.942 54.009 53.050 0.028 0.000 0.870 149 N CB 0.345 38.843 38.487 0.019 0.000 1.041 149 N HN 0.659 nan 8.380 nan 0.000 0.448 150 Q N 0.905 120.718 119.800 0.023 0.000 2.490 150 Q HA 0.154 4.494 4.340 -0.000 0.000 0.397 150 Q C -1.113 174.899 176.000 0.019 0.000 0.937 150 Q CA -0.301 55.511 55.803 0.015 0.000 1.108 150 Q CB 0.096 28.840 28.738 0.010 0.000 1.336 150 Q HN 0.229 nan 8.270 nan 0.000 0.410 151 T N -2.232 112.339 114.554 0.028 0.000 3.326 151 T HA 0.372 4.722 4.350 -0.000 0.000 0.274 151 T C -2.186 172.496 174.700 -0.030 0.000 1.608 151 T CA -2.058 60.054 62.100 0.020 0.000 1.433 151 T CB 0.342 69.261 68.868 0.086 0.000 1.034 151 T HN 0.149 nan 8.240 nan 0.000 0.694 152 P HA -0.090 nan 4.420 nan 0.000 0.031 152 P C 1.081 178.341 177.300 -0.067 0.000 0.663 152 P CA 0.984 64.060 63.100 -0.039 0.000 1.013 152 P CB -1.202 30.474 31.700 -0.040 0.000 1.852 153 G N 1.845 110.611 108.800 -0.055 0.000 2.787 153 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.343 153 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.343 153 G C 1.126 175.933 174.900 -0.154 0.000 0.149 153 G CA -0.296 44.757 45.100 -0.078 0.000 1.222 153 G HN 0.297 nan 8.290 nan 0.000 0.477 154 K N 1.321 121.517 120.400 -0.340 0.000 2.520 154 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 154 K C 1.565 178.069 176.600 -0.160 0.000 1.043 154 K CA 0.612 56.726 56.287 -0.289 0.000 0.944 154 K CB -0.169 32.060 32.500 -0.452 0.000 0.770 154 K HN 0.920 nan 8.250 nan 0.000 0.480 155 V N 2.154 122.010 119.914 -0.096 0.000 5.949 155 V HA -0.220 3.900 4.120 -0.000 0.000 0.287 155 V C 0.082 176.232 176.094 0.093 0.000 0.603 155 V CA 0.288 62.615 62.300 0.046 0.000 0.608 155 V CB -2.491 29.355 31.823 0.038 0.000 0.259 155 V HN 0.232 nan 8.190 nan 0.000 0.742 156 F N 0.739 120.703 119.950 0.024 0.000 2.170 156 F HA -0.159 4.368 4.527 -0.000 0.000 0.448 156 F C 1.172 176.992 175.800 0.033 0.000 0.865 156 F CA 1.122 59.138 58.000 0.027 0.000 1.057 156 F CB 0.168 39.185 39.000 0.029 0.000 0.824 156 F HN 0.377 nan 8.300 nan 0.000 0.514 157 K N 3.272 123.762 120.400 0.149 0.000 2.430 157 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 157 K C 0.737 177.413 176.600 0.127 0.000 1.063 157 K CA 0.966 57.318 56.287 0.107 0.000 1.071 157 K CB -0.165 32.375 32.500 0.066 0.000 0.899 157 K HN 0.928 nan 8.250 nan 0.000 0.473 158 G N 2.812 111.680 108.800 0.113 0.000 2.217 158 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.126 158 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.126 158 G C -1.208 173.771 174.900 0.132 0.000 1.293 158 G CA -0.616 44.554 45.100 0.115 0.000 1.219 158 G HN 0.471 nan 8.290 nan 0.000 0.477 159 K N 0.068 120.568 120.400 0.165 0.000 4.868 159 K HA -0.144 4.176 4.320 -0.000 0.000 0.324 159 K C 0.238 176.944 176.600 0.176 0.000 0.971 159 K CA 0.991 57.380 56.287 0.171 0.000 1.034 159 K CB -0.649 31.933 32.500 0.136 0.000 1.672 159 K HN 0.924 nan 8.250 nan 0.000 0.426 160 K N 2.840 123.396 120.400 0.259 0.000 2.196 160 K HA -0.076 4.244 4.320 -0.000 0.000 0.254 160 K C 0.783 177.486 176.600 0.171 0.000 1.303 160 K CA 0.810 57.240 56.287 0.238 0.000 1.306 160 K CB 0.040 32.786 32.500 0.410 0.000 0.803 160 K HN 0.259 nan 8.250 nan 0.000 0.469 161 M N 2.176 121.847 119.600 0.118 0.000 2.369 161 M HA 0.268 4.748 4.480 -0.000 0.000 0.291 161 M C 0.382 176.739 176.300 0.095 0.000 1.178 161 M CA -0.790 54.573 55.300 0.104 0.000 0.996 161 M CB 1.195 33.850 32.600 0.091 0.000 1.472 161 M HN 0.558 nan 8.290 nan 0.000 0.496 162 A N 1.579 124.476 122.820 0.130 0.000 2.569 162 A HA 0.365 4.685 4.320 -0.000 0.000 0.288 162 A C 0.358 177.993 177.584 0.084 0.000 1.326 162 A CA 0.439 52.595 52.037 0.198 0.000 0.978 162 A CB -1.640 17.544 19.000 0.307 0.000 1.054 162 A HN 0.874 nan 8.150 nan 0.000 0.558 163 G N 0.901 109.621 108.800 -0.133 0.000 2.537 163 G HA2 0.527 4.487 3.960 -0.000 0.000 0.323 163 G HA3 0.527 4.487 3.960 -0.000 0.000 0.323 163 G C -0.454 173.968 174.900 -0.796 0.000 1.207 163 G CA -0.635 44.224 45.100 -0.401 0.000 0.976 163 G HN 0.814 nan 8.290 nan 0.000 0.487 164 Q N 0.378 119.728 119.800 -0.750 0.000 2.274 164 Q HA 0.389 4.729 4.340 -0.000 0.000 0.256 164 Q C 0.215 176.067 176.000 -0.248 0.000 0.927 164 Q CA -0.662 54.802 55.803 -0.564 0.000 0.939 164 Q CB 0.775 29.268 28.738 -0.409 0.000 1.201 164 Q HN 0.324 nan 8.270 nan 0.000 0.426 165 M N 1.707 121.213 119.600 -0.157 0.000 2.088 165 M HA 0.575 5.055 4.480 -0.000 0.000 0.197 165 M C 0.886 177.152 176.300 -0.057 0.000 1.105 165 M CA 0.861 56.112 55.300 -0.082 0.000 1.275 165 M CB 0.090 32.665 32.600 -0.043 0.000 1.111 165 M HN 0.971 nan 8.290 nan 0.000 0.664 166 G N 0.217 108.996 108.800 -0.035 0.000 2.130 166 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.151 166 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.151 166 G C -1.636 173.249 174.900 -0.025 0.000 1.173 166 G CA -0.344 44.741 45.100 -0.024 0.000 1.278 166 G HN 0.744 nan 8.290 nan 0.000 0.479 167 N N 1.796 120.481 118.700 -0.026 0.000 2.519 167 N HA 0.519 5.259 4.740 -0.000 0.000 0.286 167 N C -0.956 174.537 175.510 -0.027 0.000 1.079 167 N CA -0.600 52.435 53.050 -0.025 0.000 0.878 167 N CB 2.024 40.500 38.487 -0.019 0.000 1.375 167 N HN 0.899 nan 8.380 nan 0.000 0.514 168 E N 0.802 120.984 120.200 -0.030 0.000 2.244 168 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 168 E C -0.590 175.992 176.600 -0.030 0.000 0.914 168 E CA -0.988 55.393 56.400 -0.030 0.000 0.794 168 E CB 2.059 31.738 29.700 -0.035 0.000 1.210 168 E HN 0.323 nan 8.360 nan 0.000 0.414 169 R N 0.399 120.882 120.500 -0.028 0.000 2.756 169 R HA 0.115 4.455 4.340 -0.000 0.000 0.264 169 R C 0.412 176.695 176.300 -0.029 0.000 1.026 169 R CA 0.181 56.264 56.100 -0.028 0.000 1.121 169 R CB 0.677 30.961 30.300 -0.026 0.000 0.999 169 R HN 0.450 nan 8.270 nan 0.000 0.449 170 V N 0.038 119.935 119.914 -0.029 0.000 3.671 170 V HA 0.105 4.225 4.120 -0.000 0.000 0.202 170 V C -0.157 175.919 176.094 -0.028 0.000 1.188 170 V CA 0.248 62.530 62.300 -0.031 0.000 1.325 170 V CB 0.297 32.102 31.823 -0.030 0.000 1.470 170 V HN 0.997 nan 8.190 nan 0.000 0.520 171 T N 0.014 114.553 114.554 -0.025 0.000 0.550 171 T HA -0.126 4.224 4.350 -0.000 0.000 0.773 171 T C 0.190 174.876 174.700 -0.024 0.000 0.992 171 T CA 0.409 62.495 62.100 -0.022 0.000 4.071 171 T CB -0.403 68.452 68.868 -0.021 0.000 2.300 171 T HN 0.177 nan 8.240 nan 0.000 0.397 172 V N 3.078 122.979 119.914 -0.022 0.000 3.174 172 V HA 0.175 4.295 4.120 -0.000 0.000 0.254 172 V C 1.044 177.125 176.094 -0.022 0.000 1.120 172 V CA 1.502 63.788 62.300 -0.023 0.000 1.114 172 V CB -0.342 31.468 31.823 -0.021 0.000 0.756 172 V HN 1.094 nan 8.190 nan 0.000 0.467 173 Q N 1.166 120.954 119.800 -0.020 0.000 3.072 173 Q HA -0.224 4.116 4.340 -0.000 0.000 0.063 173 Q C 0.030 176.019 176.000 -0.018 0.000 1.624 173 Q CA 0.637 56.429 55.803 -0.019 0.000 0.332 173 Q CB -0.627 28.099 28.738 -0.021 0.000 0.594 173 Q HN 0.886 nan 8.270 nan 0.000 0.321 174 S N 2.270 117.960 115.700 -0.016 0.000 3.392 174 S HA -0.081 4.389 4.470 -0.000 0.000 0.856 174 S C -0.868 173.720 174.600 -0.019 0.000 1.165 174 S CA 0.607 58.797 58.200 -0.017 0.000 0.983 174 S CB -0.215 62.975 63.200 -0.017 0.000 0.672 174 S HN 1.481 nan 8.310 nan 0.000 0.271 175 L N 3.242 124.452 121.223 -0.022 0.000 4.631 175 L HA 0.173 4.513 4.340 -0.000 0.000 0.251 175 L C -1.132 175.719 176.870 -0.032 0.000 1.055 175 L CA -0.843 53.982 54.840 -0.024 0.000 1.047 175 L CB 0.976 43.021 42.059 -0.023 0.000 1.795 175 L HN 0.855 nan 8.230 nan 0.000 0.467 176 D N 2.524 122.904 120.400 -0.033 0.000 2.400 176 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 176 D C -0.086 176.180 176.300 -0.055 0.000 1.157 176 D CA 0.136 54.110 54.000 -0.043 0.000 0.889 176 D CB 2.016 42.795 40.800 -0.034 0.000 1.199 176 D HN 0.204 nan 8.370 nan 0.000 0.436 177 V N 1.183 121.048 119.914 -0.082 0.000 2.604 177 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 177 V C 0.352 176.379 176.094 -0.112 0.000 1.043 177 V CA -0.570 61.666 62.300 -0.108 0.000 0.888 177 V CB 1.496 33.214 31.823 -0.175 0.000 0.995 177 V HN 0.436 nan 8.190 nan 0.000 0.429 178 V N 5.043 124.906 119.914 -0.085 0.000 4.182 178 V HA 0.604 4.724 4.120 -0.000 0.000 0.169 178 V C 1.280 177.325 176.094 -0.082 0.000 1.250 178 V CA -0.444 61.815 62.300 -0.068 0.000 1.451 178 V CB -0.708 31.095 31.823 -0.033 0.000 1.621 178 V HN 0.871 nan 8.190 nan 0.000 0.423 179 R N 1.066 121.538 120.500 -0.046 0.000 3.016 179 R HA 0.237 4.577 4.340 -0.000 0.000 0.285 179 R C 0.501 176.790 176.300 -0.018 0.000 1.041 179 R CA 1.046 57.130 56.100 -0.026 0.000 1.196 179 R CB -0.170 30.124 30.300 -0.010 0.000 1.160 179 R HN 1.159 nan 8.270 nan 0.000 0.530 180 V N -3.800 116.140 119.914 0.044 0.000 3.590 180 V HA 0.075 4.195 4.120 -0.000 0.000 0.389 180 V C -0.285 175.874 176.094 0.109 0.000 1.545 180 V CA -0.581 61.798 62.300 0.131 0.000 1.448 180 V CB 0.215 32.243 31.823 0.342 0.000 1.105 180 V HN 0.493 nan 8.190 nan 0.000 0.537 181 D N 2.992 123.427 120.400 0.058 0.000 7.491 181 D HA -0.011 4.629 4.640 -0.000 0.000 0.216 181 D C 1.611 177.936 176.300 0.041 0.000 1.534 181 D CA 1.224 55.248 54.000 0.039 0.000 0.959 181 D CB 0.377 41.189 40.800 0.021 0.000 1.627 181 D HN 0.817 nan 8.370 nan 0.000 0.942 182 A N 3.937 126.784 122.820 0.045 0.000 2.631 182 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 182 A C 1.578 179.173 177.584 0.018 0.000 1.306 182 A CA 1.317 53.372 52.037 0.030 0.000 1.012 182 A CB -0.357 18.654 19.000 0.019 0.000 0.726 182 A HN 0.524 nan 8.150 nan 0.000 0.541 183 E N 0.143 120.349 120.200 0.010 0.000 2.441 183 E HA 0.012 4.362 4.350 -0.000 0.000 0.210 183 E C 1.028 177.632 176.600 0.007 0.000 1.306 183 E CA 0.099 56.502 56.400 0.006 0.000 1.307 183 E CB -0.077 29.625 29.700 0.002 0.000 1.297 183 E HN 0.369 nan 8.360 nan 0.000 0.440 184 R N 0.043 120.551 120.500 0.012 0.000 2.412 184 R HA 0.090 4.430 4.340 -0.000 0.000 0.212 184 R C -0.003 176.305 176.300 0.014 0.000 0.878 184 R CA -0.057 56.049 56.100 0.011 0.000 1.022 184 R CB 0.372 30.679 30.300 0.011 0.000 1.265 184 R HN 0.119 nan 8.270 nan 0.000 0.620 185 N N 0.697 119.409 118.700 0.020 0.000 2.771 185 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 185 N C -0.900 174.625 175.510 0.025 0.000 1.069 185 N CA 0.439 53.502 53.050 0.023 0.000 0.688 185 N CB -1.132 37.364 38.487 0.014 0.000 0.928 185 N HN 0.050 nan 8.380 nan 0.000 0.551 186 L N 0.426 121.668 121.223 0.033 0.000 3.186 186 L HA 0.346 4.686 4.340 -0.000 0.000 0.317 186 L C 0.424 177.313 176.870 0.031 0.000 1.296 186 L CA -0.225 54.630 54.840 0.026 0.000 0.870 186 L CB 0.462 42.531 42.059 0.017 0.000 1.302 186 L HN 0.369 nan 8.230 nan 0.000 0.590 187 L N 1.235 122.486 121.223 0.047 0.000 2.678 187 L HA -0.065 4.275 4.340 -0.000 0.000 0.285 187 L C -0.720 176.158 176.870 0.013 0.000 1.233 187 L CA 0.316 55.183 54.840 0.044 0.000 0.920 187 L CB 0.288 42.386 42.059 0.065 0.000 1.176 187 L HN 0.071 nan 8.230 nan 0.000 0.495 188 L N 5.940 127.160 121.223 -0.004 0.000 2.309 188 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 188 L C 0.672 177.525 176.870 -0.029 0.000 1.036 188 L CA 0.037 54.869 54.840 -0.013 0.000 0.806 188 L CB 1.583 43.634 42.059 -0.013 0.000 1.220 188 L HN 0.473 nan 8.230 nan 0.000 0.429 189 V N 1.620 121.520 119.914 -0.023 0.000 3.505 189 V HA 0.394 4.514 4.120 -0.000 0.000 0.200 189 V C 0.371 176.448 176.094 -0.028 0.000 1.192 189 V CA -0.281 62.001 62.300 -0.030 0.000 1.397 189 V CB 0.064 31.874 31.823 -0.022 0.000 1.403 189 V HN 0.807 nan 8.190 nan 0.000 0.489 190 K N -0.142 120.246 120.400 -0.020 0.000 2.286 190 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 190 K C -0.336 176.255 176.600 -0.014 0.000 1.719 190 K CA 0.491 56.768 56.287 -0.017 0.000 0.795 190 K CB -0.270 32.218 32.500 -0.019 0.000 1.402 190 K HN 1.090 nan 8.250 nan 0.000 0.401 191 G N 1.396 110.189 108.800 -0.012 0.000 2.801 191 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 191 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 191 G C 0.213 175.105 174.900 -0.013 0.000 1.507 191 G CA 0.118 45.212 45.100 -0.011 0.000 0.980 191 G HN 1.647 nan 8.290 nan 0.000 0.589 192 A N 0.096 122.909 122.820 -0.013 0.000 4.951 192 A HA 0.439 4.759 4.320 -0.000 0.000 0.255 192 A C 2.094 179.669 177.584 -0.014 0.000 2.318 192 A CA 2.703 54.731 52.037 -0.015 0.000 0.714 192 A CB -1.944 17.046 19.000 -0.017 0.000 1.005 192 A HN 3.418 nan 8.150 nan 0.000 0.316 193 V N -1.945 117.960 119.914 -0.015 0.000 3.683 193 V HA 0.073 4.193 4.120 -0.000 0.000 0.493 193 V C -1.480 174.605 176.094 -0.015 0.000 0.682 193 V CA 0.851 63.142 62.300 -0.015 0.000 2.008 193 V CB -1.760 30.055 31.823 -0.012 0.000 2.427 193 V HN 1.758 nan 8.190 nan 0.000 0.505 194 P HA 0.479 nan 4.420 nan 0.000 0.273 194 P C 0.931 178.222 177.300 -0.016 0.000 1.252 194 P CA 1.749 64.838 63.100 -0.018 0.000 0.809 194 P CB 0.122 31.810 31.700 -0.021 0.000 1.017 195 G N -1.368 107.423 108.800 -0.016 0.000 2.953 195 G HA2 0.191 4.151 3.960 -0.000 0.000 0.421 195 G HA3 0.191 4.151 3.960 -0.000 0.000 0.421 195 G C -0.615 174.278 174.900 -0.011 0.000 1.531 195 G CA -0.285 44.806 45.100 -0.014 0.000 0.971 195 G HN 0.672 nan 8.290 nan 0.000 0.558 196 A N -0.291 122.523 122.820 -0.010 0.000 2.469 196 A HA 1.013 5.333 4.320 -0.000 0.000 0.299 196 A C 1.000 178.580 177.584 -0.007 0.000 1.098 196 A CA 0.920 52.952 52.037 -0.008 0.000 0.737 196 A CB 1.025 20.021 19.000 -0.007 0.000 1.312 196 A HN 2.554 nan 8.150 nan 0.000 0.414 197 T N 0.703 115.253 114.554 -0.006 0.000 13.618 197 T HA -0.320 4.030 4.350 -0.000 0.000 0.415 197 T C 1.342 176.038 174.700 -0.006 0.000 1.445 197 T CA 2.734 64.830 62.100 -0.005 0.000 2.324 197 T CB -1.438 67.428 68.868 -0.005 0.000 2.756 197 T HN 2.013 nan 8.240 nan 0.000 0.458 198 G N 1.646 110.442 108.800 -0.007 0.000 3.374 198 G HA2 0.395 4.355 3.960 -0.000 0.000 0.252 198 G HA3 0.395 4.355 3.960 -0.000 0.000 0.252 198 G C 0.564 175.458 174.900 -0.010 0.000 1.326 198 G CA 0.707 45.803 45.100 -0.008 0.000 1.133 198 G HN 0.656 nan 8.290 nan 0.000 0.528 199 S N -0.276 115.417 115.700 -0.011 0.000 2.695 199 S HA 0.034 4.504 4.470 -0.000 0.000 0.250 199 S C 1.134 175.724 174.600 -0.015 0.000 1.355 199 S CA 0.144 58.336 58.200 -0.013 0.000 0.965 199 S CB 0.539 63.731 63.200 -0.014 0.000 0.987 199 S HN 0.339 nan 8.310 nan 0.000 0.576 200 D N -0.811 119.578 120.400 -0.019 0.000 2.805 200 D HA 0.397 5.037 4.640 -0.000 0.000 0.271 200 D C -0.605 175.683 176.300 -0.020 0.000 1.166 200 D CA 0.265 54.251 54.000 -0.023 0.000 1.004 200 D CB -0.254 40.528 40.800 -0.031 0.000 1.136 200 D HN 0.230 nan 8.370 nan 0.000 0.444 201 L N -0.044 121.167 121.223 -0.020 0.000 0.616 201 L HA -0.166 4.174 4.340 -0.000 0.000 0.357 201 L C 0.247 177.107 176.870 -0.016 0.000 1.004 201 L CA 0.272 55.102 54.840 -0.016 0.000 1.223 201 L CB -0.483 41.570 42.059 -0.009 0.000 0.132 201 L HN 0.175 nan 8.230 nan 0.000 0.117 202 I N 1.625 122.187 120.570 -0.013 0.000 4.154 202 I HA 0.089 4.258 4.170 -0.000 0.000 0.334 202 I C 0.817 176.938 176.117 0.006 0.000 1.371 202 I CA 0.008 61.302 61.300 -0.010 0.000 1.110 202 I CB 0.541 38.531 38.000 -0.017 0.000 1.085 202 I HN 0.576 nan 8.210 nan 0.000 0.398 203 V N 1.475 121.394 119.914 0.008 0.000 4.931 203 V HA -0.303 3.817 4.120 -0.000 0.000 0.254 203 V C 1.077 177.189 176.094 0.029 0.000 0.620 203 V CA 0.986 63.298 62.300 0.020 0.000 0.715 203 V CB -2.292 29.550 31.823 0.032 0.000 0.589 203 V HN 0.392 nan 8.190 nan 0.000 0.982 204 K N 0.299 120.712 120.400 0.021 0.000 2.457 204 K HA 0.053 4.373 4.320 -0.000 0.000 0.269 204 K C -1.114 175.504 176.600 0.030 0.000 0.969 204 K CA -0.659 55.644 56.287 0.026 0.000 0.921 204 K CB 0.163 32.671 32.500 0.014 0.000 0.940 204 K HN 0.252 nan 8.250 nan 0.000 0.517 205 P HA -0.003 nan 4.420 nan 0.000 0.323 205 P C -0.412 176.898 177.300 0.017 0.000 1.435 205 P CA 0.269 63.390 63.100 0.035 0.000 0.853 205 P CB 0.245 31.968 31.700 0.038 0.000 2.066 206 A N -0.555 122.273 122.820 0.013 0.000 2.842 206 A HA 0.234 4.554 4.320 -0.000 0.000 0.298 206 A C 1.378 178.961 177.584 -0.002 0.000 1.293 206 A CA -0.184 51.855 52.037 0.003 0.000 0.959 206 A CB -1.408 17.593 19.000 0.003 0.000 1.119 206 A HN 0.251 nan 8.150 nan 0.000 0.564 207 V N -0.626 119.286 119.914 -0.002 0.000 2.311 207 V HA -0.411 3.709 4.120 -0.000 0.000 0.259 207 V C 2.279 178.366 176.094 -0.011 0.000 1.086 207 V CA 2.541 64.836 62.300 -0.009 0.000 1.078 207 V CB -1.045 30.771 31.823 -0.012 0.000 0.668 207 V HN 0.686 nan 8.190 nan 0.000 0.452 208 K N 2.461 122.854 120.400 -0.011 0.000 2.304 208 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 208 K C 1.232 177.825 176.600 -0.011 0.000 1.044 208 K CA 1.407 57.687 56.287 -0.013 0.000 0.932 208 K CB -0.948 31.544 32.500 -0.013 0.000 0.735 208 K HN 0.899 nan 8.250 nan 0.000 0.468 209 A N 0.000 122.815 122.820 -0.009 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 209 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486