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 2aw4_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 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 I N -0.109 120.493 120.570 0.054 0.000 3.193 2 I HA 0.947 5.117 4.170 -0.000 0.000 0.318 2 I C -0.887 175.249 176.117 0.032 0.000 1.420 2 I CA 0.013 61.327 61.300 0.024 0.000 0.910 2 I CB 1.698 39.671 38.000 -0.045 0.000 1.277 2 I HN 0.740 nan 8.210 nan 0.000 0.516 3 G N 1.131 109.936 108.800 0.008 0.000 2.489 3 G HA2 0.689 4.649 3.960 -0.000 0.000 0.327 3 G HA3 0.689 4.649 3.960 -0.000 0.000 0.327 3 G C -1.601 173.306 174.900 0.012 0.000 1.189 3 G CA -0.603 44.512 45.100 0.024 0.000 0.962 3 G HN 0.931 nan 8.290 nan 0.000 0.486 4 L N -0.802 120.437 121.223 0.026 0.000 2.342 4 L HA 0.950 5.290 4.340 -0.000 0.000 0.271 4 L C -0.575 176.307 176.870 0.019 0.000 1.008 4 L CA -1.182 53.670 54.840 0.021 0.000 0.818 4 L CB 2.365 44.444 42.059 0.032 0.000 1.296 4 L HN 0.670 nan 8.230 nan 0.000 0.427 5 V N -1.369 118.552 119.914 0.013 0.000 3.023 5 V HA 0.725 4.845 4.120 -0.000 0.000 0.294 5 V C 0.313 176.413 176.094 0.010 0.000 1.324 5 V CA -0.316 61.992 62.300 0.013 0.000 0.979 5 V CB 0.784 32.613 31.823 0.011 0.000 1.093 5 V HN 1.152 nan 8.190 nan 0.000 0.434 6 G N 1.601 110.407 108.800 0.011 0.000 2.321 6 G HA2 0.196 4.156 3.960 -0.000 0.000 0.237 6 G HA3 0.196 4.156 3.960 -0.000 0.000 0.237 6 G C 0.471 175.375 174.900 0.007 0.000 1.282 6 G CA 0.709 45.815 45.100 0.010 0.000 0.886 6 G HN 1.322 nan 8.290 nan 0.000 0.528 7 K N 1.726 122.130 120.400 0.006 0.000 1.965 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.218 7 K C 0.742 177.346 176.600 0.006 0.000 1.048 7 K CA 1.275 57.565 56.287 0.005 0.000 0.960 7 K CB -0.149 32.354 32.500 0.005 0.000 0.732 7 K HN 0.370 nan 8.250 nan 0.000 0.444 8 K N 0.915 121.319 120.400 0.007 0.000 6.281 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.629 8 K C -0.165 176.439 176.600 0.007 0.000 1.517 8 K CA 0.728 57.020 56.287 0.007 0.000 1.607 8 K CB -1.938 30.567 32.500 0.008 0.000 1.837 8 K HN 0.669 nan 8.250 nan 0.000 0.354 9 V N -0.694 119.225 119.914 0.007 0.000 2.905 9 V HA -0.103 4.017 4.120 -0.000 0.000 0.242 9 V C 0.406 176.504 176.094 0.008 0.000 2.576 9 V CA 1.143 63.448 62.300 0.008 0.000 2.208 9 V CB -0.871 30.957 31.823 0.008 0.000 1.391 9 V HN 1.558 nan 8.190 nan 0.000 0.489 10 G N 0.229 109.034 108.800 0.008 0.000 2.742 10 G HA2 0.781 4.741 3.960 -0.000 0.000 0.296 10 G HA3 0.781 4.741 3.960 -0.000 0.000 0.296 10 G C -1.064 173.842 174.900 0.010 0.000 1.436 10 G CA -0.256 44.849 45.100 0.008 0.000 0.928 10 G HN 1.562 nan 8.290 nan 0.000 0.520 11 M N 0.013 119.620 119.600 0.011 0.000 3.262 11 M HA 0.732 5.212 4.480 -0.000 0.000 0.297 11 M C -0.285 176.025 176.300 0.016 0.000 1.356 11 M CA -0.600 54.709 55.300 0.014 0.000 0.757 11 M CB 2.118 34.727 32.600 0.015 0.000 1.851 11 M HN 0.902 nan 8.290 nan 0.000 0.428 12 T N -0.995 113.572 114.554 0.021 0.000 2.804 12 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 12 T C -1.057 173.664 174.700 0.034 0.000 1.099 12 T CA -0.819 61.297 62.100 0.026 0.000 1.011 12 T CB 1.741 70.627 68.868 0.030 0.000 1.291 12 T HN 0.641 nan 8.240 nan 0.000 0.523 13 R N 1.466 121.994 120.500 0.047 0.000 2.738 13 R HA 0.314 4.654 4.340 -0.000 0.000 0.280 13 R C -0.294 176.064 176.300 0.098 0.000 1.456 13 R CA -0.801 55.338 56.100 0.064 0.000 1.612 13 R CB -0.317 30.020 30.300 0.061 0.000 1.286 13 R HN 0.677 nan 8.270 nan 0.000 0.660 14 I N 2.510 123.128 120.570 0.080 0.000 3.269 14 I HA -0.195 3.975 4.170 -0.000 0.000 0.290 14 I C 0.971 177.172 176.117 0.140 0.000 1.217 14 I CA 0.469 61.827 61.300 0.097 0.000 1.384 14 I CB -1.219 36.814 38.000 0.056 0.000 1.476 14 I HN 0.127 nan 8.210 nan 0.000 0.566 15 F N 6.545 126.498 119.950 0.005 0.000 2.586 15 F HA -0.083 4.444 4.527 -0.000 0.000 0.344 15 F C 2.075 177.877 175.800 0.004 0.000 1.188 15 F CA 1.010 59.013 58.000 0.005 0.000 1.359 15 F CB 0.605 39.608 39.000 0.005 0.000 1.129 15 F HN 0.656 nan 8.300 nan 0.000 0.609 16 T N 1.407 115.619 114.554 -0.569 0.000 2.505 16 T HA -0.306 4.044 4.350 -0.000 0.000 0.259 16 T C 0.761 175.320 174.700 -0.234 0.000 1.158 16 T CA 2.086 63.919 62.100 -0.446 0.000 1.190 16 T CB -0.491 67.973 68.868 -0.673 0.000 0.864 16 T HN 0.637 nan 8.240 nan 0.000 0.413 17 E N 0.469 120.526 120.200 -0.237 0.000 2.546 17 E HA 0.325 4.675 4.350 -0.000 0.000 0.227 17 E C -0.861 175.851 176.600 0.188 0.000 1.009 17 E CA -0.382 56.011 56.400 -0.013 0.000 0.813 17 E CB 0.349 30.044 29.700 -0.008 0.000 1.269 17 E HN 0.422 nan 8.360 nan 0.000 0.432 18 D N 0.233 120.753 120.400 0.200 0.000 2.298 18 D HA 0.093 4.733 4.640 -0.000 0.000 0.040 18 D C 0.604 176.998 176.300 0.157 0.000 1.474 18 D CA 1.024 55.165 54.000 0.235 0.000 0.638 18 D CB -0.608 40.433 40.800 0.401 0.000 3.218 18 D HN 0.381 nan 8.370 nan 0.000 0.197 19 G N 0.600 109.515 108.800 0.192 0.000 2.157 19 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 19 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 19 G C 1.298 176.240 174.900 0.071 0.000 0.979 19 G CA 1.602 46.770 45.100 0.114 0.000 0.650 19 G HN 0.993 nan 8.290 nan 0.000 0.529 20 V N -0.367 119.584 119.914 0.062 0.000 2.278 20 V HA -0.100 4.020 4.120 -0.000 0.000 0.251 20 V C 2.057 178.151 176.094 -0.001 0.000 1.062 20 V CA 2.123 64.428 62.300 0.009 0.000 1.038 20 V CB -1.452 30.345 31.823 -0.043 0.000 0.646 20 V HN 1.524 nan 8.190 nan 0.000 0.447 21 S N 0.786 116.485 115.700 -0.000 0.000 2.560 21 S HA 0.348 4.818 4.470 -0.000 0.000 0.323 21 S C -0.027 174.585 174.600 0.018 0.000 1.191 21 S CA 0.158 58.359 58.200 0.001 0.000 1.231 21 S CB 0.249 63.456 63.200 0.012 0.000 1.224 21 S HN 0.498 nan 8.310 nan 0.000 0.545 22 I N 2.819 123.395 120.570 0.010 0.000 3.817 22 I HA 0.332 4.502 4.170 -0.000 0.000 0.325 22 I C -2.553 173.569 176.117 0.007 0.000 1.550 22 I CA -2.298 59.010 61.300 0.012 0.000 1.100 22 I CB 0.299 38.305 38.000 0.011 0.000 1.216 22 I HN 0.401 nan 8.210 nan 0.000 0.481 23 P HA -0.038 nan 4.420 nan 0.000 0.282 23 P C -0.816 176.487 177.300 0.004 0.000 1.294 23 P CA 0.259 63.361 63.100 0.002 0.000 0.852 23 P CB 0.397 32.098 31.700 0.002 0.000 1.287 24 V N -1.324 118.591 119.914 0.003 0.000 2.577 24 V HA 0.266 4.385 4.120 -0.000 0.000 0.294 24 V C -0.891 175.205 176.094 0.003 0.000 1.052 24 V CA -0.510 61.793 62.300 0.004 0.000 0.891 24 V CB 0.941 32.765 31.823 0.002 0.000 1.017 24 V HN 0.626 nan 8.190 nan 0.000 0.436 25 T N 4.413 118.971 114.554 0.006 0.000 2.822 25 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 25 T C 0.218 174.921 174.700 0.005 0.000 0.991 25 T CA 0.355 62.459 62.100 0.007 0.000 1.176 25 T CB 0.441 69.315 68.868 0.009 0.000 0.951 25 T HN 1.533 nan 8.240 nan 0.000 0.526 26 V N 1.780 121.696 119.914 0.003 0.000 2.384 26 V HA 0.345 4.465 4.120 -0.000 0.000 0.257 26 V C 0.393 176.489 176.094 0.003 0.000 0.969 26 V CA -1.189 61.112 62.300 0.001 0.000 0.910 26 V CB -0.338 31.481 31.823 -0.006 0.000 1.150 26 V HN 0.933 nan 8.190 nan 0.000 0.481 27 I N 2.287 122.862 120.570 0.008 0.000 3.311 27 I HA -0.081 4.088 4.170 -0.000 0.000 0.304 27 I C 0.802 176.926 176.117 0.012 0.000 1.245 27 I CA 0.953 62.260 61.300 0.012 0.000 1.369 27 I CB 0.138 38.146 38.000 0.013 0.000 1.433 27 I HN 0.581 nan 8.210 nan 0.000 0.525 28 E N 7.162 127.370 120.200 0.014 0.000 1.932 28 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 28 E C -0.618 175.998 176.600 0.027 0.000 1.099 28 E CA -0.370 56.039 56.400 0.015 0.000 0.970 28 E CB 0.526 30.230 29.700 0.008 0.000 1.143 28 E HN 0.417 nan 8.360 nan 0.000 0.441 29 V N 2.038 121.968 119.914 0.027 0.000 2.488 29 V HA 0.158 4.278 4.120 -0.000 0.000 0.277 29 V C 0.847 176.964 176.094 0.039 0.000 1.046 29 V CA -1.129 61.190 62.300 0.032 0.000 0.986 29 V CB 0.690 32.530 31.823 0.028 0.000 0.989 29 V HN 0.378 nan 8.190 nan 0.000 0.475 30 E N 4.891 125.118 120.200 0.046 0.000 2.533 30 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 30 E C 0.192 176.824 176.600 0.053 0.000 1.234 30 E CA 0.682 57.114 56.400 0.053 0.000 1.086 30 E CB 0.089 29.821 29.700 0.054 0.000 1.016 30 E HN 1.084 nan 8.360 nan 0.000 0.479 31 A N 0.539 123.394 122.820 0.059 0.000 2.858 31 A HA 0.591 4.910 4.320 -0.000 0.000 0.232 31 A C -0.652 176.970 177.584 0.065 0.000 1.258 31 A CA -0.540 51.535 52.037 0.063 0.000 0.909 31 A CB 0.802 19.842 19.000 0.066 0.000 1.491 31 A HN 0.696 nan 8.150 nan 0.000 0.472 32 N N -0.299 118.444 118.700 0.071 0.000 2.648 32 N HA 0.272 5.012 4.740 -0.000 0.000 0.261 32 N C 0.300 175.844 175.510 0.056 0.000 1.138 32 N CA -0.517 52.575 53.050 0.070 0.000 0.804 32 N CB 1.497 40.044 38.487 0.100 0.000 1.237 32 N HN 0.678 nan 8.380 nan 0.000 0.532 33 R N 0.525 121.048 120.500 0.038 0.000 0.587 33 R HA 0.213 4.553 4.340 -0.000 0.000 0.048 33 R C 0.962 177.262 176.300 -0.001 0.000 0.448 33 R CA -0.229 55.882 56.100 0.019 0.000 2.164 33 R CB -0.673 29.637 30.300 0.017 0.000 0.482 33 R HN 0.061 nan 8.270 nan 0.000 0.806 34 V N -0.606 119.300 119.914 -0.014 0.000 0.497 34 V HA -0.260 3.860 4.120 -0.000 0.000 0.072 34 V C -0.232 175.832 176.094 -0.049 0.000 2.746 34 V CA 2.496 64.777 62.300 -0.032 0.000 3.772 34 V CB -1.378 30.416 31.823 -0.047 0.000 1.136 34 V HN 0.925 nan 8.190 nan 0.000 1.139 35 T N 2.498 117.022 114.554 -0.050 0.000 2.749 35 T HA 0.730 5.080 4.350 -0.000 0.000 0.287 35 T C -0.510 174.100 174.700 -0.150 0.000 0.970 35 T CA 0.196 62.255 62.100 -0.068 0.000 0.980 35 T CB 1.586 70.449 68.868 -0.009 0.000 0.924 35 T HN 0.899 nan 8.240 nan 0.000 0.456 36 Q N 1.303 120.992 119.800 -0.184 0.000 2.874 36 Q HA 0.727 5.067 4.340 -0.000 0.000 0.303 36 Q C -1.357 174.494 176.000 -0.247 0.000 0.876 36 Q CA -1.083 54.542 55.803 -0.297 0.000 0.765 36 Q CB 0.363 28.960 28.738 -0.235 0.000 1.478 36 Q HN 0.606 nan 8.270 nan 0.000 0.434 37 V N -2.935 116.800 119.914 -0.298 0.000 3.130 37 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 37 V C -0.621 175.321 176.094 -0.254 0.000 1.413 37 V CA -0.276 61.889 62.300 -0.225 0.000 1.053 37 V CB 1.581 33.292 31.823 -0.187 0.000 1.075 37 V HN 1.184 nan 8.190 nan 0.000 0.465 38 K N -0.137 120.137 120.400 -0.210 0.000 3.399 38 K HA 0.473 4.793 4.320 -0.000 0.000 0.266 38 K C 0.384 176.885 176.600 -0.166 0.000 1.604 38 K CA 0.606 56.747 56.287 -0.244 0.000 1.249 38 K CB -0.240 32.111 32.500 -0.248 0.000 2.455 38 K HN 0.537 nan 8.250 nan 0.000 0.543 39 D N 0.036 120.360 120.400 -0.127 0.000 2.479 39 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 39 D C -0.290 175.977 176.300 -0.056 0.000 1.104 39 D CA -0.146 53.806 54.000 -0.079 0.000 0.849 39 D CB 0.549 41.306 40.800 -0.070 0.000 1.072 39 D HN 0.064 nan 8.370 nan 0.000 0.502 40 L N 1.438 122.623 121.223 -0.063 0.000 2.415 40 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 40 L C -0.218 176.632 176.870 -0.034 0.000 1.244 40 L CA -0.179 54.634 54.840 -0.044 0.000 1.113 40 L CB -1.218 40.813 42.059 -0.046 0.000 1.352 40 L HN 0.142 nan 8.230 nan 0.000 0.433 41 A N 3.719 126.526 122.820 -0.021 0.000 2.238 41 A HA -0.101 4.219 4.320 -0.000 0.000 0.273 41 A C 0.337 177.921 177.584 0.000 0.000 1.399 41 A CA 0.915 52.949 52.037 -0.006 0.000 0.723 41 A CB -2.112 16.887 19.000 -0.002 0.000 1.170 41 A HN 1.138 nan 8.150 nan 0.000 0.336 42 N N -0.658 118.046 118.700 0.007 0.000 3.199 42 N HA 0.057 4.797 4.740 -0.000 0.000 0.347 42 N C -0.187 175.339 175.510 0.027 0.000 1.298 42 N CA 0.129 53.195 53.050 0.026 0.000 0.837 42 N CB -0.169 38.309 38.487 -0.016 0.000 1.934 42 N HN 0.532 nan 8.380 nan 0.000 0.373 43 D N 0.027 120.442 120.400 0.025 0.000 2.736 43 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 43 D C 1.137 177.432 176.300 -0.008 0.000 1.348 43 D CA 0.874 54.897 54.000 0.038 0.000 1.160 43 D CB -0.474 40.385 40.800 0.098 0.000 0.928 43 D HN 0.603 nan 8.370 nan 0.000 0.228 44 G N -1.032 107.734 108.800 -0.056 0.000 3.414 44 G HA2 0.277 4.237 3.960 -0.000 0.000 0.196 44 G HA3 0.277 4.237 3.960 -0.000 0.000 0.196 44 G C 0.546 175.348 174.900 -0.163 0.000 1.486 44 G CA -0.098 44.989 45.100 -0.022 0.000 0.811 44 G HN 0.222 nan 8.290 nan 0.000 0.704 45 Y N 0.827 120.984 120.300 -0.239 0.000 2.228 45 Y HA 0.192 4.742 4.550 -0.000 0.000 0.267 45 Y C 1.652 177.295 175.900 -0.429 0.000 1.072 45 Y CA 1.750 59.703 58.100 -0.245 0.000 1.068 45 Y CB -0.282 38.110 38.460 -0.113 0.000 1.015 45 Y HN 0.723 nan 8.280 nan 0.000 0.474 46 R N -0.020 120.258 120.500 -0.370 0.000 3.927 46 R HA 0.030 4.370 4.340 -0.000 0.000 0.474 46 R C -1.571 174.456 176.300 -0.456 0.000 0.243 46 R CA 0.274 56.015 56.100 -0.597 0.000 1.488 46 R CB -1.517 28.129 30.300 -1.090 0.000 1.110 46 R HN 0.846 nan 8.270 nan 0.000 0.513 47 A N 2.462 124.978 122.820 -0.507 0.000 2.508 47 A HA 0.495 4.815 4.320 -0.000 0.000 0.297 47 A C -0.561 176.924 177.584 -0.164 0.000 1.036 47 A CA -0.436 51.429 52.037 -0.287 0.000 0.957 47 A CB 0.742 19.682 19.000 -0.100 0.000 1.428 47 A HN 0.705 nan 8.150 nan 0.000 0.393 48 I N 1.371 121.876 120.570 -0.109 0.000 2.779 48 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 48 I C 0.424 176.623 176.117 0.137 0.000 1.134 48 I CA 0.634 62.044 61.300 0.182 0.000 1.398 48 I CB 1.103 39.245 38.000 0.236 0.000 1.404 48 I HN 0.789 nan 8.210 nan 0.000 0.587 49 Q N 5.810 125.713 119.800 0.172 0.000 2.315 49 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 49 Q C -2.095 173.973 176.000 0.113 0.000 1.053 49 Q CA -0.737 55.137 55.803 0.120 0.000 0.817 49 Q CB 2.105 30.907 28.738 0.106 0.000 1.326 49 Q HN 0.448 nan 8.270 nan 0.000 0.423 50 V N 0.253 120.225 119.914 0.096 0.000 2.752 50 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 50 V C -1.036 175.098 176.094 0.067 0.000 1.133 50 V CA -0.575 61.775 62.300 0.083 0.000 0.919 50 V CB 1.697 33.579 31.823 0.099 0.000 1.026 50 V HN 0.801 nan 8.190 nan 0.000 0.429 51 T N 2.085 116.670 114.554 0.051 0.000 3.293 51 T HA 0.799 5.149 4.350 -0.000 0.000 0.320 51 T C -0.504 174.214 174.700 0.030 0.000 0.995 51 T CA -0.403 61.721 62.100 0.041 0.000 1.041 51 T CB 1.620 70.513 68.868 0.041 0.000 1.058 51 T HN 1.200 nan 8.240 nan 0.000 0.453 52 T N 0.937 115.505 114.554 0.023 0.000 2.752 52 T HA 0.471 4.821 4.350 -0.000 0.000 0.309 52 T C -0.540 174.165 174.700 0.009 0.000 1.863 52 T CA -0.197 61.913 62.100 0.015 0.000 1.000 52 T CB 0.610 69.486 68.868 0.014 0.000 1.902 52 T HN 0.852 nan 8.240 nan 0.000 0.519 53 G N 1.481 110.284 108.800 0.005 0.000 3.860 53 G HA2 0.579 4.539 3.960 -0.000 0.000 0.269 53 G HA3 0.579 4.539 3.960 -0.000 0.000 0.269 53 G C 0.405 175.302 174.900 -0.005 0.000 1.112 53 G CA 0.309 45.409 45.100 -0.000 0.000 1.674 53 G HN 0.980 nan 8.290 nan 0.000 0.628 54 A N 1.447 124.262 122.820 -0.008 0.000 2.477 54 A HA 0.346 4.665 4.320 -0.000 0.000 0.246 54 A C 0.774 178.347 177.584 -0.018 0.000 1.078 54 A CA -0.186 51.844 52.037 -0.012 0.000 0.770 54 A CB 0.327 19.318 19.000 -0.015 0.000 1.011 54 A HN 0.523 nan 8.150 nan 0.000 0.494 55 K N 2.426 122.817 120.400 -0.015 0.000 2.165 55 K HA 0.015 4.335 4.320 -0.000 0.000 0.270 55 K C 0.378 176.964 176.600 -0.024 0.000 1.091 55 K CA 0.040 56.316 56.287 -0.017 0.000 1.019 55 K CB 0.247 32.739 32.500 -0.012 0.000 1.101 55 K HN 0.669 nan 8.250 nan 0.000 0.397 56 K N 1.181 121.562 120.400 -0.033 0.000 2.360 56 K HA -0.196 4.124 4.320 -0.000 0.000 0.201 56 K C 1.612 178.190 176.600 -0.036 0.000 1.046 56 K CA 1.307 57.567 56.287 -0.045 0.000 0.940 56 K CB -0.368 32.096 32.500 -0.059 0.000 0.748 56 K HN 0.452 nan 8.250 nan 0.000 0.465 57 A N 1.705 124.508 122.820 -0.027 0.000 1.835 57 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 57 A C 0.488 178.060 177.584 -0.020 0.000 1.199 57 A CA 1.500 53.523 52.037 -0.023 0.000 0.615 57 A CB -0.733 18.256 19.000 -0.017 0.000 0.838 57 A HN 0.725 nan 8.150 nan 0.000 0.444 58 N N -4.063 114.627 118.700 -0.017 0.000 2.493 58 N HA 0.621 5.361 4.740 -0.000 0.000 0.279 58 N C -0.360 175.144 175.510 -0.011 0.000 1.082 58 N CA -0.747 52.295 53.050 -0.014 0.000 0.963 58 N CB 2.158 40.638 38.487 -0.012 0.000 1.627 58 N HN 0.130 nan 8.380 nan 0.000 0.499 59 R N 1.217 121.711 120.500 -0.010 0.000 2.557 59 R HA 0.001 4.341 4.340 -0.000 0.000 0.028 59 R C -1.516 174.781 176.300 -0.006 0.000 0.822 59 R CA 1.510 57.606 56.100 -0.008 0.000 3.330 59 R CB -0.766 29.529 30.300 -0.008 0.000 0.820 59 R HN 0.620 nan 8.270 nan 0.000 0.560 60 V N 1.259 121.168 119.914 -0.008 0.000 2.427 60 V HA 0.746 4.866 4.120 -0.000 0.000 0.286 60 V C 0.640 176.732 176.094 -0.004 0.000 1.034 60 V CA -0.051 62.247 62.300 -0.004 0.000 0.893 60 V CB 1.675 33.496 31.823 -0.003 0.000 0.982 60 V HN 0.378 nan 8.190 nan 0.000 0.452 61 T N 3.341 117.896 114.554 0.002 0.000 3.571 61 T HA 0.121 4.471 4.350 -0.000 0.000 0.217 61 T C 1.726 176.436 174.700 0.016 0.000 0.925 61 T CA 0.469 62.572 62.100 0.004 0.000 1.376 61 T CB -0.173 68.696 68.868 0.002 0.000 1.375 61 T HN 0.791 nan 8.240 nan 0.000 0.404 62 K N 2.083 122.495 120.400 0.021 0.000 2.107 62 K HA -0.161 4.159 4.320 -0.000 0.000 0.211 62 K C -0.797 175.833 176.600 0.051 0.000 1.049 62 K CA 1.777 58.084 56.287 0.033 0.000 0.927 62 K CB -2.336 30.180 32.500 0.028 0.000 0.714 62 K HN 0.367 nan 8.250 nan 0.000 0.452 63 P HA -0.171 nan 4.420 nan 0.000 0.215 63 P C 1.630 178.986 177.300 0.093 0.000 1.153 63 P CA 1.638 64.777 63.100 0.065 0.000 0.853 63 P CB 0.005 31.731 31.700 0.043 0.000 0.788 64 E N 0.694 120.927 120.200 0.055 0.000 2.085 64 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 64 E C 2.090 178.772 176.600 0.136 0.000 0.994 64 E CA 1.689 58.115 56.400 0.042 0.000 0.801 64 E CB -0.883 28.809 29.700 -0.014 0.000 0.743 64 E HN 0.138 nan 8.360 nan 0.000 0.453 65 A N 0.164 123.050 122.820 0.109 0.000 1.968 65 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 65 A C 2.409 180.114 177.584 0.200 0.000 1.169 65 A CA 1.326 53.447 52.037 0.141 0.000 0.638 65 A CB -1.040 18.009 19.000 0.082 0.000 0.812 65 A HN 0.428 nan 8.150 nan 0.000 0.446 66 G N -1.423 107.472 108.800 0.159 0.000 2.471 66 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 66 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 66 G C 1.484 176.488 174.900 0.173 0.000 1.125 66 G CA 1.125 46.311 45.100 0.143 0.000 0.775 66 G HN 0.757 nan 8.290 nan 0.000 0.548 67 H N -0.334 118.805 119.070 0.114 0.000 2.529 67 H HA 0.091 4.647 4.556 -0.000 0.000 0.277 67 H C 1.743 177.172 175.328 0.168 0.000 0.999 67 H CA 0.024 56.142 56.048 0.116 0.000 1.256 67 H CB -0.345 29.476 29.762 0.099 0.000 1.402 67 H HN 0.387 nan 8.280 nan 0.000 0.566 68 F N 1.836 121.825 119.950 0.064 0.000 2.494 68 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 68 F C 1.552 177.297 175.800 -0.092 0.000 1.106 68 F CA 0.355 58.356 58.000 0.002 0.000 1.452 68 F CB -0.042 38.992 39.000 0.056 0.000 1.085 68 F HN 0.237 nan 8.300 nan 0.000 0.569 69 A N 1.594 124.299 122.820 -0.193 0.000 3.110 69 A HA 0.018 4.338 4.320 -0.000 0.000 0.265 69 A C 0.691 178.099 177.584 -0.295 0.000 1.962 69 A CA 0.079 51.958 52.037 -0.263 0.000 1.493 69 A CB -1.097 17.828 19.000 -0.124 0.000 0.941 69 A HN 0.446 nan 8.150 nan 0.000 0.610 70 K N -1.831 118.329 120.400 -0.400 0.000 3.393 70 K HA -0.169 4.151 4.320 -0.000 0.000 0.272 70 K C 0.134 176.596 176.600 -0.229 0.000 1.004 70 K CA 0.966 57.084 56.287 -0.282 0.000 0.764 70 K CB -1.870 30.501 32.500 -0.216 0.000 1.373 70 K HN 1.229 nan 8.250 nan 0.000 0.458 71 A N -0.688 121.942 122.820 -0.317 0.000 2.548 71 A HA 0.942 5.262 4.320 -0.000 0.000 0.262 71 A C -0.015 177.509 177.584 -0.100 0.000 1.271 71 A CA -0.220 51.611 52.037 -0.345 0.000 0.839 71 A CB 1.784 20.344 19.000 -0.733 0.000 1.381 71 A HN 0.666 nan 8.150 nan 0.000 0.468 72 G N -1.215 107.748 108.800 0.271 0.000 2.684 72 G HA2 0.637 4.597 3.960 -0.000 0.000 0.289 72 G HA3 0.637 4.597 3.960 -0.000 0.000 0.289 72 G C -0.863 174.286 174.900 0.415 0.000 1.416 72 G CA 0.190 45.542 45.100 0.420 0.000 1.235 72 G HN 1.884 nan 8.290 nan 0.000 0.576 73 V N -0.301 119.696 119.914 0.138 0.000 3.585 73 V HA -0.197 3.923 4.120 -0.000 0.000 0.489 73 V C 0.121 176.100 176.094 -0.191 0.000 0.682 73 V CA 0.887 63.136 62.300 -0.085 0.000 2.013 73 V CB -0.537 31.293 31.823 0.012 0.000 2.442 73 V HN 1.197 nan 8.190 nan 0.000 0.504 74 E N 3.939 123.896 120.200 -0.406 0.000 2.194 74 E HA 0.703 5.053 4.350 -0.000 0.000 0.284 74 E C 0.406 176.960 176.600 -0.078 0.000 1.035 74 E CA 0.548 56.807 56.400 -0.234 0.000 0.836 74 E CB 1.539 31.076 29.700 -0.272 0.000 1.070 74 E HN 0.912 nan 8.360 nan 0.000 0.401 75 A N 3.483 126.300 122.820 -0.006 0.000 3.699 75 A HA 0.735 5.055 4.320 -0.000 0.000 0.167 75 A C 1.021 178.612 177.584 0.010 0.000 1.780 75 A CA 0.267 52.308 52.037 0.006 0.000 1.483 75 A CB -0.736 18.280 19.000 0.027 0.000 1.720 75 A HN 0.690 nan 8.150 nan 0.000 0.671 76 G N -0.780 108.032 108.800 0.019 0.000 3.022 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.157 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.157 76 G C 0.356 175.271 174.900 0.024 0.000 1.691 76 G CA -0.189 44.921 45.100 0.017 0.000 1.079 76 G HN 0.762 nan 8.290 nan 0.000 0.549 77 R N 0.314 120.827 120.500 0.021 0.000 2.438 77 R HA 0.421 4.761 4.340 -0.000 0.000 0.287 77 R C 0.138 176.458 176.300 0.034 0.000 1.077 77 R CA 0.022 56.133 56.100 0.019 0.000 1.034 77 R CB 0.401 30.704 30.300 0.005 0.000 0.993 77 R HN 0.436 nan 8.270 nan 0.000 0.459 78 G N 4.593 113.417 108.800 0.040 0.000 2.356 78 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 78 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 78 G C -0.446 174.491 174.900 0.061 0.000 1.145 78 G CA -0.723 44.423 45.100 0.076 0.000 0.850 78 G HN 0.477 nan 8.290 nan 0.000 0.487 79 L N 0.240 121.536 121.223 0.121 0.000 2.286 79 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 79 L C -0.455 176.624 176.870 0.349 0.000 1.012 79 L CA -1.146 53.775 54.840 0.135 0.000 0.818 79 L CB 1.896 44.020 42.059 0.108 0.000 1.337 79 L HN 0.429 nan 8.230 nan 0.000 0.438 80 W N -0.232 121.080 121.300 0.020 0.000 2.941 80 W HA 0.569 5.229 4.660 -0.000 0.000 0.352 80 W C 0.272 176.808 176.519 0.028 0.000 1.368 80 W CA -0.239 57.109 57.345 0.004 0.000 1.232 80 W CB 0.970 30.411 29.460 -0.031 0.000 1.586 80 W HN 0.354 nan 8.180 nan 0.000 0.649 81 E N -0.994 119.306 120.200 0.167 0.000 2.378 81 E HA 0.548 4.898 4.350 -0.000 0.000 0.173 81 E C -1.302 175.346 176.600 0.080 0.000 0.853 81 E CA -0.643 55.842 56.400 0.141 0.000 0.866 81 E CB 1.638 31.386 29.700 0.080 0.000 2.077 81 E HN 0.179 nan 8.360 nan 0.000 0.408 82 F N -0.691 119.278 119.950 0.031 0.000 3.360 82 F HA 0.339 4.866 4.527 -0.000 0.000 0.327 82 F C 0.081 175.831 175.800 -0.082 0.000 1.186 82 F CA -0.743 57.266 58.000 0.016 0.000 0.903 82 F CB 1.040 40.040 39.000 0.001 0.000 1.533 82 F HN 0.060 nan 8.300 nan 0.000 0.515 83 R N 0.833 121.340 120.500 0.013 0.000 2.863 83 R HA 0.429 4.769 4.340 -0.000 0.000 0.273 83 R C -0.062 176.088 176.300 -0.251 0.000 1.057 83 R CA 1.100 56.822 56.100 -0.630 0.000 1.191 83 R CB 0.376 30.058 30.300 -1.030 0.000 1.104 83 R HN 0.776 nan 8.270 nan 0.000 0.519 84 L N -0.634 120.437 121.223 -0.252 0.000 4.718 84 L HA 0.168 4.508 4.340 -0.000 0.000 0.563 84 L C -0.489 176.354 176.870 -0.046 0.000 0.665 84 L CA 1.066 55.852 54.840 -0.091 0.000 2.346 84 L CB -0.820 41.230 42.059 -0.016 0.000 1.882 84 L HN 0.798 nan 8.230 nan 0.000 0.511 85 A N 0.532 123.335 122.820 -0.029 0.000 2.381 85 A HA -0.045 4.275 4.320 -0.000 0.000 0.283 85 A C 0.292 177.908 177.584 0.052 0.000 1.419 85 A CA 1.331 53.402 52.037 0.057 0.000 0.727 85 A CB -1.947 17.073 19.000 0.033 0.000 1.152 85 A HN 0.742 nan 8.150 nan 0.000 0.366 86 E N 0.167 120.409 120.200 0.070 0.000 2.601 86 E HA 0.688 5.038 4.350 -0.000 0.000 0.250 86 E C 1.279 177.908 176.600 0.049 0.000 1.099 86 E CA 0.105 56.537 56.400 0.054 0.000 0.968 86 E CB 1.376 31.109 29.700 0.054 0.000 1.290 86 E HN 0.838 nan 8.360 nan 0.000 0.505 87 G N -0.223 108.601 108.800 0.041 0.000 2.514 87 G HA2 0.203 4.163 3.960 -0.000 0.000 0.245 87 G HA3 0.203 4.163 3.960 -0.000 0.000 0.245 87 G C -0.058 174.866 174.900 0.040 0.000 1.488 87 G CA 0.199 45.325 45.100 0.042 0.000 1.063 87 G HN 0.510 nan 8.290 nan 0.000 0.557 88 E N -2.962 117.268 120.200 0.050 0.000 2.238 88 E HA 0.022 4.372 4.350 -0.000 0.000 0.252 88 E C -0.261 176.375 176.600 0.059 0.000 1.317 88 E CA -0.616 55.812 56.400 0.046 0.000 0.921 88 E CB 0.227 29.957 29.700 0.049 0.000 1.626 88 E HN 0.337 nan 8.360 nan 0.000 0.488 89 E N 0.337 120.571 120.200 0.056 0.000 2.520 89 E HA -0.046 4.304 4.350 -0.000 0.000 0.201 89 E C 0.548 177.170 176.600 0.036 0.000 1.122 89 E CA 0.252 56.667 56.400 0.025 0.000 0.896 89 E CB -0.087 29.614 29.700 0.001 0.000 0.891 89 E HN 0.229 nan 8.360 nan 0.000 0.533 90 F N -0.967 118.959 119.950 -0.040 0.000 2.664 90 F HA 0.078 4.605 4.527 -0.000 0.000 0.303 90 F C 1.812 177.597 175.800 -0.025 0.000 1.092 90 F CA 0.468 58.447 58.000 -0.034 0.000 1.305 90 F CB 0.888 39.869 39.000 -0.032 0.000 1.054 90 F HN -0.048 nan 8.300 nan 0.000 0.565 91 T N -3.074 111.493 114.554 0.020 0.000 3.211 91 T HA 0.198 4.548 4.350 -0.000 0.000 0.261 91 T C 0.656 175.346 174.700 -0.017 0.000 0.880 91 T CA 1.038 63.141 62.100 0.006 0.000 0.903 91 T CB -0.312 68.587 68.868 0.052 0.000 1.264 91 T HN -0.041 nan 8.240 nan 0.000 0.532 92 V N -0.463 119.444 119.914 -0.012 0.000 5.258 92 V HA 0.568 4.688 4.120 -0.000 0.000 0.122 92 V C 0.570 176.657 176.094 -0.012 0.000 1.199 92 V CA 1.213 63.506 62.300 -0.012 0.000 1.018 92 V CB 0.554 32.380 31.823 0.005 0.000 1.289 92 V HN 1.026 nan 8.190 nan 0.000 0.656 93 G N 1.846 110.646 108.800 0.000 0.000 2.467 93 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.242 93 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.242 93 G C -0.235 174.675 174.900 0.016 0.000 1.127 93 G CA 0.628 45.728 45.100 -0.001 0.000 0.924 93 G HN 1.127 nan 8.290 nan 0.000 0.499 94 Q N -0.100 119.715 119.800 0.025 0.000 3.091 94 Q HA 0.438 4.778 4.340 -0.000 0.000 0.203 94 Q C 0.295 176.318 176.000 0.039 0.000 0.768 94 Q CA 0.162 55.987 55.803 0.036 0.000 0.955 94 Q CB 0.502 29.260 28.738 0.034 0.000 1.533 94 Q HN 0.658 nan 8.270 nan 0.000 0.472 95 S N 2.575 118.302 115.700 0.046 0.000 2.618 95 S HA 0.608 5.078 4.470 -0.000 0.000 0.254 95 S C 0.363 174.997 174.600 0.057 0.000 1.284 95 S CA 0.106 58.338 58.200 0.054 0.000 0.975 95 S CB 0.409 63.648 63.200 0.064 0.000 1.022 95 S HN 0.530 nan 8.310 nan 0.000 0.571 96 I N -1.381 119.232 120.570 0.071 0.000 3.458 96 I HA 0.388 4.558 4.170 -0.000 0.000 0.316 96 I C -0.054 176.126 176.117 0.104 0.000 1.202 96 I CA -0.838 60.506 61.300 0.074 0.000 0.929 96 I CB 1.459 39.497 38.000 0.062 0.000 1.340 96 I HN 0.479 nan 8.210 nan 0.000 0.481 97 S N 0.930 116.695 115.700 0.108 0.000 2.618 97 S HA 0.530 5.000 4.470 -0.000 0.000 0.242 97 S C -0.512 174.235 174.600 0.243 0.000 0.972 97 S CA -0.300 57.981 58.200 0.134 0.000 1.004 97 S CB -0.475 62.779 63.200 0.090 0.000 0.778 97 S HN 0.499 nan 8.310 nan 0.000 0.459 98 V N 0.765 120.850 119.914 0.285 0.000 3.002 98 V HA 0.426 4.546 4.120 -0.000 0.000 0.259 98 V C -1.574 174.502 176.094 -0.029 0.000 1.748 98 V CA -0.388 62.090 62.300 0.296 0.000 0.954 98 V CB 1.839 33.754 31.823 0.153 0.000 1.323 98 V HN 0.496 nan 8.190 nan 0.000 0.458 99 E N 4.507 124.410 120.200 -0.496 0.000 4.301 99 E HA 0.160 4.510 4.350 -0.000 0.000 0.143 99 E C 0.103 176.378 176.600 -0.543 0.000 1.353 99 E CA 0.300 56.479 56.400 -0.368 0.000 0.778 99 E CB 0.492 30.114 29.700 -0.131 0.000 2.379 99 E HN 0.735 nan 8.360 nan 0.000 0.683 100 L N 0.993 121.964 121.223 -0.420 0.000 2.664 100 L HA 0.294 4.634 4.340 -0.000 0.000 0.233 100 L C 1.887 178.605 176.870 -0.252 0.000 1.113 100 L CA 0.266 54.930 54.840 -0.294 0.000 0.896 100 L CB -0.450 41.536 42.059 -0.121 0.000 1.163 100 L HN 0.453 nan 8.230 nan 0.000 0.497 101 F N -0.216 119.736 119.950 0.003 0.000 2.380 101 F HA 0.254 4.781 4.527 -0.000 0.000 0.299 101 F C 1.175 176.974 175.800 -0.001 0.000 1.064 101 F CA 0.124 58.125 58.000 0.001 0.000 1.432 101 F CB -1.167 37.836 39.000 0.004 0.000 1.089 101 F HN 0.227 nan 8.300 nan 0.000 0.562 102 A N -0.367 122.479 122.820 0.045 0.000 5.905 102 A HA 0.134 4.454 4.320 -0.000 0.000 0.210 102 A C -1.006 176.698 177.584 0.201 0.000 2.489 102 A CA 0.102 52.194 52.037 0.092 0.000 0.693 102 A CB -1.671 17.399 19.000 0.116 0.000 0.759 102 A HN 0.468 nan 8.150 nan 0.000 0.325 103 D N -3.204 117.283 120.400 0.145 0.000 2.648 103 D HA 0.593 5.233 4.640 -0.000 0.000 0.244 103 D C 0.629 176.976 176.300 0.079 0.000 1.244 103 D CA 0.885 54.969 54.000 0.140 0.000 0.772 103 D CB 1.765 42.621 40.800 0.093 0.000 1.379 103 D HN 1.758 nan 8.370 nan 0.000 0.428 104 V N -1.358 118.593 119.914 0.062 0.000 0.497 104 V HA -0.380 3.740 4.120 -0.000 0.000 0.072 104 V C 0.825 176.932 176.094 0.023 0.000 2.746 104 V CA 2.209 64.527 62.300 0.030 0.000 3.772 104 V CB -2.118 29.716 31.823 0.019 0.000 1.136 104 V HN 0.715 nan 8.190 nan 0.000 1.139 105 K N 2.205 122.626 120.400 0.035 0.000 2.185 105 K HA 0.345 4.665 4.320 -0.000 0.000 0.245 105 K C -0.049 176.555 176.600 0.007 0.000 1.035 105 K CA 0.176 56.476 56.287 0.023 0.000 0.847 105 K CB 0.025 32.547 32.500 0.037 0.000 1.056 105 K HN 0.532 nan 8.250 nan 0.000 0.518 106 K N -0.302 120.096 120.400 -0.002 0.000 2.172 106 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 106 K C -0.996 175.589 176.600 -0.026 0.000 1.013 106 K CA -0.954 55.325 56.287 -0.013 0.000 0.913 106 K CB 1.776 34.268 32.500 -0.012 0.000 1.055 106 K HN 0.353 nan 8.250 nan 0.000 0.461 107 V N 3.234 123.125 119.914 -0.038 0.000 2.407 107 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 107 V C -1.277 174.790 176.094 -0.045 0.000 1.018 107 V CA -0.769 61.496 62.300 -0.058 0.000 0.842 107 V CB 1.105 32.869 31.823 -0.098 0.000 0.996 107 V HN 0.900 nan 8.190 nan 0.000 0.426 108 D N 5.884 126.260 120.400 -0.039 0.000 2.344 108 D HA 0.503 5.143 4.640 -0.000 0.000 0.244 108 D C -0.379 175.903 176.300 -0.029 0.000 1.134 108 D CA -0.197 53.786 54.000 -0.028 0.000 0.930 108 D CB 1.775 42.562 40.800 -0.022 0.000 1.175 108 D HN 0.399 nan 8.370 nan 0.000 0.437 109 V N -0.015 119.887 119.914 -0.020 0.000 2.962 109 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 109 V C -0.308 175.782 176.094 -0.008 0.000 1.099 109 V CA -0.598 61.692 62.300 -0.016 0.000 0.971 109 V CB 2.303 34.117 31.823 -0.016 0.000 1.028 109 V HN 0.948 nan 8.190 nan 0.000 0.430 110 T N -0.179 114.373 114.554 -0.004 0.000 3.305 110 T HA 0.554 4.904 4.350 -0.000 0.000 0.348 110 T C 0.290 174.992 174.700 0.003 0.000 1.394 110 T CA 0.087 62.187 62.100 0.001 0.000 1.549 110 T CB 0.496 69.366 68.868 0.004 0.000 0.962 110 T HN 0.978 nan 8.240 nan 0.000 0.609 111 G N 1.417 110.218 108.800 0.003 0.000 2.479 111 G HA2 0.478 4.438 3.960 -0.000 0.000 0.275 111 G HA3 0.478 4.438 3.960 -0.000 0.000 0.275 111 G C -0.372 174.532 174.900 0.006 0.000 1.421 111 G CA -0.560 44.542 45.100 0.005 0.000 1.059 111 G HN 0.627 nan 8.290 nan 0.000 0.535 112 T N 0.288 114.846 114.554 0.007 0.000 2.842 112 T HA 0.418 4.768 4.350 -0.000 0.000 0.308 112 T C 0.259 174.964 174.700 0.008 0.000 1.041 112 T CA -0.182 61.922 62.100 0.007 0.000 0.964 112 T CB 1.173 70.045 68.868 0.008 0.000 0.972 112 T HN 0.477 nan 8.240 nan 0.000 0.460 113 S N 3.067 118.772 115.700 0.008 0.000 2.626 113 S HA 0.008 4.478 4.470 -0.000 0.000 0.303 113 S C 1.492 176.099 174.600 0.011 0.000 1.256 113 S CA 0.008 58.214 58.200 0.010 0.000 1.069 113 S CB 0.246 63.451 63.200 0.009 0.000 0.807 113 S HN 0.602 nan 8.310 nan 0.000 0.500 114 K N 3.329 123.737 120.400 0.013 0.000 1.981 114 K HA 0.094 4.414 4.320 -0.000 0.000 0.227 114 K C 0.873 177.483 176.600 0.017 0.000 1.030 114 K CA 1.014 57.309 56.287 0.015 0.000 1.042 114 K CB -0.454 32.056 32.500 0.016 0.000 0.749 114 K HN 0.911 nan 8.250 nan 0.000 0.445 115 G N 0.634 109.446 108.800 0.020 0.000 3.084 115 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.543 115 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.543 115 G C -0.718 174.201 174.900 0.031 0.000 1.239 115 G CA -0.687 44.427 45.100 0.024 0.000 1.190 115 G HN 0.167 nan 8.290 nan 0.000 0.549 116 K N 1.246 121.665 120.400 0.033 0.000 2.504 116 K HA 0.424 4.744 4.320 -0.000 0.000 0.199 116 K C 1.701 178.338 176.600 0.061 0.000 1.028 116 K CA 0.643 56.954 56.287 0.041 0.000 1.164 116 K CB 0.176 32.699 32.500 0.038 0.000 0.877 116 K HN 1.770 nan 8.250 nan 0.000 0.508 117 G N 1.576 110.416 108.800 0.067 0.000 2.692 117 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 117 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 117 G C -0.286 174.703 174.900 0.148 0.000 1.340 117 G CA -0.672 44.492 45.100 0.106 0.000 0.896 117 G HN 0.245 nan 8.290 nan 0.000 0.570 118 F N 1.127 121.086 119.950 0.014 0.000 2.594 118 F HA 0.304 4.831 4.527 -0.000 0.000 0.384 118 F C 1.123 176.936 175.800 0.021 0.000 1.060 118 F CA 1.851 59.861 58.000 0.017 0.000 1.278 118 F CB 0.166 39.175 39.000 0.015 0.000 0.977 118 F HN 1.303 nan 8.300 nan 0.000 0.576 119 A N 3.545 126.266 122.820 -0.164 0.000 2.566 119 A HA 0.825 5.145 4.320 -0.000 0.000 0.292 119 A C -0.444 177.060 177.584 -0.134 0.000 1.112 119 A CA -0.127 51.868 52.037 -0.069 0.000 0.707 119 A CB 1.140 20.113 19.000 -0.044 0.000 1.302 119 A HN 1.065 nan 8.150 nan 0.000 0.409 120 G N -1.205 107.580 108.800 -0.025 0.000 3.016 120 G HA2 0.519 4.479 3.960 -0.000 0.000 0.270 120 G HA3 0.519 4.479 3.960 -0.000 0.000 0.270 120 G C 0.962 175.884 174.900 0.038 0.000 1.352 120 G CA 0.557 45.651 45.100 -0.009 0.000 1.060 120 G HN 1.369 nan 8.290 nan 0.000 0.538 121 T N -1.480 113.115 114.554 0.068 0.000 2.544 121 T HA -0.244 4.106 4.350 -0.000 0.000 0.264 121 T C 2.234 177.055 174.700 0.202 0.000 1.096 121 T CA 2.087 64.283 62.100 0.160 0.000 1.181 121 T CB -0.904 68.065 68.868 0.168 0.000 0.864 121 T HN 0.208 nan 8.240 nan 0.000 0.415 122 V N 2.596 122.572 119.914 0.103 0.000 2.313 122 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 122 V C 2.910 179.045 176.094 0.069 0.000 1.070 122 V CA 2.242 64.565 62.300 0.037 0.000 1.057 122 V CB -0.667 31.147 31.823 -0.015 0.000 0.653 122 V HN 0.577 nan 8.190 nan 0.000 0.450 123 K N 0.120 120.564 120.400 0.073 0.000 1.973 123 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 123 K C 1.723 178.381 176.600 0.095 0.000 1.045 123 K CA 1.050 57.376 56.287 0.065 0.000 0.937 123 K CB -0.361 32.164 32.500 0.043 0.000 0.721 123 K HN 0.365 nan 8.250 nan 0.000 0.438 124 R N -0.366 120.194 120.500 0.100 0.000 3.385 124 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 124 R C 0.639 177.079 176.300 0.235 0.000 1.663 124 R CA 0.195 56.360 56.100 0.108 0.000 1.444 124 R CB -0.019 30.301 30.300 0.033 0.000 1.218 124 R HN 0.453 nan 8.270 nan 0.000 0.575 125 W N -0.148 121.171 121.300 0.031 0.000 4.522 125 W HA 0.064 4.724 4.660 -0.000 0.000 0.156 125 W C -0.726 175.867 176.519 0.124 0.000 0.933 125 W CA -0.236 57.151 57.345 0.071 0.000 1.627 125 W CB 0.270 29.775 29.460 0.074 0.000 0.520 125 W HN 0.080 nan 8.180 nan 0.000 1.025 126 N N 0.843 119.622 118.700 0.132 0.000 2.791 126 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 126 N C -1.211 174.094 175.510 -0.342 0.000 1.082 126 N CA 1.611 54.617 53.050 -0.073 0.000 0.680 126 N CB -1.938 36.544 38.487 -0.009 0.000 0.918 126 N HN 0.205 nan 8.380 nan 0.000 0.555 127 F N 0.286 119.865 119.950 -0.618 0.000 2.925 127 F HA 0.325 4.852 4.527 -0.000 0.000 0.347 127 F C -0.213 175.085 175.800 -0.836 0.000 1.187 127 F CA -0.612 56.810 58.000 -0.963 0.000 1.189 127 F CB 1.129 39.022 39.000 -1.845 0.000 1.479 127 F HN 0.012 nan 8.300 nan 0.000 0.645 128 R N 3.297 123.588 120.500 -0.349 0.000 3.283 128 R HA 0.076 4.415 4.340 -0.000 0.000 0.306 128 R C -0.407 175.697 176.300 -0.326 0.000 0.914 128 R CA 0.445 56.392 56.100 -0.255 0.000 0.987 128 R CB 0.708 30.878 30.300 -0.217 0.000 1.407 128 R HN 0.807 nan 8.270 nan 0.000 0.382 129 T N 0.090 114.571 114.554 -0.120 0.000 2.895 129 T HA 0.318 4.668 4.350 -0.000 0.000 0.386 129 T C 0.281 174.998 174.700 0.030 0.000 1.112 129 T CA 0.267 62.387 62.100 0.034 0.000 1.070 129 T CB 0.572 69.481 68.868 0.069 0.000 1.319 129 T HN 0.620 nan 8.240 nan 0.000 0.519 130 Q N -0.865 119.075 119.800 0.234 0.000 2.402 130 Q HA -0.001 4.339 4.340 -0.000 0.000 0.192 130 Q C -1.271 174.910 176.000 0.302 0.000 1.002 130 Q CA 0.245 56.197 55.803 0.248 0.000 0.857 130 Q CB -0.719 28.108 28.738 0.148 0.000 3.432 130 Q HN 1.027 nan 8.270 nan 0.000 0.516 131 D N -0.673 119.794 120.400 0.112 0.000 2.560 131 D HA 0.775 5.415 4.640 -0.000 0.000 0.277 131 D C 0.185 176.421 176.300 -0.107 0.000 1.194 131 D CA 0.244 54.206 54.000 -0.064 0.000 1.092 131 D CB 1.380 42.048 40.800 -0.219 0.000 1.169 131 D HN 0.580 nan 8.370 nan 0.000 0.607 132 A N -0.960 121.733 122.820 -0.212 0.000 1.690 132 A HA 0.109 4.429 4.320 -0.000 0.000 0.213 132 A C 1.903 179.367 177.584 -0.199 0.000 1.785 132 A CA 0.692 52.640 52.037 -0.149 0.000 1.230 132 A CB -0.162 18.772 19.000 -0.110 0.000 1.175 132 A HN 0.527 nan 8.150 nan 0.000 0.468 133 T N 0.443 114.858 114.554 -0.232 0.000 2.708 133 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 133 T C 1.545 176.141 174.700 -0.174 0.000 1.037 133 T CA 1.766 63.765 62.100 -0.168 0.000 1.146 133 T CB -0.424 68.392 68.868 -0.086 0.000 0.865 133 T HN 0.714 nan 8.240 nan 0.000 0.435 134 H N -1.165 117.905 119.070 0.000 0.000 2.551 134 H HA 0.415 4.971 4.556 -0.000 0.000 0.271 134 H C 1.665 176.998 175.328 0.009 0.000 0.984 134 H CA 0.346 56.397 56.048 0.004 0.000 1.164 134 H CB -0.188 29.575 29.762 0.003 0.000 1.437 134 H HN 0.385 nan 8.280 nan 0.000 0.550 135 G N 1.744 110.331 108.800 -0.356 0.000 2.620 135 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.200 135 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.200 135 G C 0.461 175.332 174.900 -0.049 0.000 1.710 135 G CA 0.174 45.190 45.100 -0.139 0.000 0.919 135 G HN 0.421 nan 8.290 nan 0.000 0.455 136 N N -0.827 117.839 118.700 -0.056 0.000 2.753 136 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 136 N C 1.099 176.608 175.510 -0.001 0.000 1.097 136 N CA 1.277 54.313 53.050 -0.023 0.000 0.786 136 N CB -1.269 37.207 38.487 -0.018 0.000 1.137 136 N HN 0.383 nan 8.380 nan 0.000 0.566 137 S N -0.394 115.309 115.700 0.006 0.000 2.807 137 S HA 0.291 4.761 4.470 -0.000 0.000 0.247 137 S C 1.161 175.774 174.600 0.022 0.000 1.078 137 S CA 0.218 58.430 58.200 0.020 0.000 0.867 137 S CB 0.342 63.562 63.200 0.034 0.000 0.797 137 S HN 0.388 nan 8.310 nan 0.000 0.515 138 L N 0.357 121.593 121.223 0.023 0.000 3.184 138 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 138 L C 0.530 177.416 176.870 0.027 0.000 1.218 138 L CA -0.307 54.548 54.840 0.026 0.000 1.028 138 L CB -0.079 42.000 42.059 0.033 0.000 1.400 138 L HN 0.177 nan 8.230 nan 0.000 0.591 139 S N 1.642 117.354 115.700 0.019 0.000 3.758 139 S HA -0.270 4.200 4.470 -0.000 0.000 0.202 139 S C 1.260 175.911 174.600 0.086 0.000 0.376 139 S CA 1.291 59.509 58.200 0.029 0.000 1.497 139 S CB -1.037 62.173 63.200 0.015 0.000 1.334 139 S HN 0.870 nan 8.310 nan 0.000 0.326 140 H N 2.645 121.696 119.070 -0.033 0.000 1.452 140 H HA -0.359 4.197 4.556 -0.000 0.000 0.090 140 H C 1.562 176.884 175.328 -0.009 0.000 1.147 140 H CA 2.930 58.962 56.048 -0.027 0.000 1.901 140 H CB -1.055 28.682 29.762 -0.042 0.000 2.257 140 H HN 0.729 nan 8.280 nan 0.000 0.961 141 R N 0.288 120.796 120.500 0.012 0.000 2.425 141 R HA -0.171 4.169 4.340 -0.000 0.000 0.267 141 R C 0.695 176.975 176.300 -0.033 0.000 1.226 141 R CA 0.956 57.035 56.100 -0.035 0.000 1.066 141 R CB -1.007 29.322 30.300 0.048 0.000 0.862 141 R HN 0.310 nan 8.270 nan 0.000 0.504 142 V N -1.760 118.140 119.914 -0.023 0.000 3.367 142 V HA -0.076 4.044 4.120 -0.000 0.000 0.304 142 V C -1.248 174.848 176.094 0.003 0.000 1.131 142 V CA -0.877 61.425 62.300 0.003 0.000 1.233 142 V CB -0.033 31.797 31.823 0.012 0.000 1.021 142 V HN -0.005 nan 8.190 nan 0.000 0.497 143 P HA -0.042 nan 4.420 nan 0.000 0.217 143 P C 1.050 178.382 177.300 0.052 0.000 1.148 143 P CA 2.399 65.531 63.100 0.053 0.000 0.834 143 P CB -0.161 31.572 31.700 0.055 0.000 0.783 144 G N -3.454 105.363 108.800 0.028 0.000 2.154 144 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.186 144 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.186 144 G C -0.018 174.904 174.900 0.038 0.000 1.000 144 G CA -0.165 44.946 45.100 0.017 0.000 0.664 144 G HN 0.173 nan 8.290 nan 0.000 0.513 145 S N -1.251 114.474 115.700 0.042 0.000 3.688 145 S HA -0.169 4.301 4.470 -0.000 0.000 0.561 145 S C -0.002 174.629 174.600 0.051 0.000 0.708 145 S CA 0.953 59.179 58.200 0.043 0.000 1.405 145 S CB -1.116 62.106 63.200 0.037 0.000 0.887 145 S HN 1.279 nan 8.310 nan 0.000 0.801 146 I N 2.163 122.767 120.570 0.056 0.000 2.377 146 I HA 0.841 5.011 4.170 -0.000 0.000 0.293 146 I C 0.946 177.100 176.117 0.062 0.000 0.987 146 I CA 0.798 62.135 61.300 0.062 0.000 1.185 146 I CB 1.534 39.573 38.000 0.066 0.000 1.341 146 I HN 0.768 nan 8.210 nan 0.000 0.455 147 G N 4.556 113.399 108.800 0.071 0.000 2.350 147 G HA2 0.283 4.243 3.960 -0.000 0.000 0.276 147 G HA3 0.283 4.243 3.960 -0.000 0.000 0.276 147 G C -1.278 173.669 174.900 0.078 0.000 1.313 147 G CA -0.654 44.494 45.100 0.081 0.000 0.903 147 G HN 0.363 nan 8.290 nan 0.000 0.490 148 Q N -0.684 119.155 119.800 0.065 0.000 3.036 148 Q HA 0.540 4.880 4.340 -0.000 0.000 0.195 148 Q C 0.747 176.767 176.000 0.033 0.000 1.139 148 Q CA -0.429 55.407 55.803 0.055 0.000 0.544 148 Q CB 0.186 28.958 28.738 0.058 0.000 4.824 148 Q HN 0.530 nan 8.270 nan 0.000 0.325 149 N N -0.761 117.954 118.700 0.024 0.000 2.979 149 N HA -0.006 4.734 4.740 -0.000 0.000 0.247 149 N C -0.835 174.680 175.510 0.008 0.000 1.012 149 N CA 0.610 53.669 53.050 0.017 0.000 1.061 149 N CB 0.978 39.476 38.487 0.017 0.000 1.677 149 N HN 0.479 nan 8.380 nan 0.000 0.558 150 Q N 0.878 120.682 119.800 0.006 0.000 3.429 150 Q HA 0.359 4.699 4.340 -0.000 0.000 0.237 150 Q C -1.118 174.880 176.000 -0.003 0.000 0.932 150 Q CA -0.596 55.207 55.803 -0.001 0.000 0.731 150 Q CB 0.980 29.719 28.738 0.003 0.000 1.383 150 Q HN 0.246 nan 8.270 nan 0.000 0.446 151 T N -2.060 112.486 114.554 -0.014 0.000 2.868 151 T HA 0.485 4.835 4.350 -0.000 0.000 0.306 151 T C -1.976 172.689 174.700 -0.058 0.000 1.224 151 T CA -1.128 60.959 62.100 -0.021 0.000 1.012 151 T CB 1.667 70.536 68.868 0.003 0.000 1.221 151 T HN 0.050 nan 8.240 nan 0.000 0.499 152 P HA 0.124 nan 4.420 nan 0.000 0.212 152 P C 1.228 178.419 177.300 -0.182 0.000 1.174 152 P CA 1.972 65.010 63.100 -0.102 0.000 0.934 152 P CB -0.908 30.736 31.700 -0.094 0.000 0.791 153 G N -0.418 108.203 108.800 -0.299 0.000 2.740 153 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.250 153 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.250 153 G C 0.201 174.792 174.900 -0.513 0.000 1.358 153 G CA 0.371 45.154 45.100 -0.529 0.000 0.897 153 G HN 0.657 nan 8.290 nan 0.000 0.567 154 K N -1.934 118.178 120.400 -0.480 0.000 2.919 154 K HA 0.137 4.456 4.320 -0.000 0.000 0.104 154 K C 0.865 177.329 176.600 -0.227 0.000 1.154 154 K CA 1.068 57.178 56.287 -0.295 0.000 1.013 154 K CB -0.895 31.424 32.500 -0.302 0.000 1.059 154 K HN 2.018 nan 8.250 nan 0.000 0.336 155 V N 1.208 120.988 119.914 -0.224 0.000 1.878 155 V HA -0.324 3.796 4.120 -0.000 0.000 0.079 155 V C -0.309 175.820 176.094 0.058 0.000 0.474 155 V CA 2.238 64.504 62.300 -0.057 0.000 1.423 155 V CB -1.531 30.280 31.823 -0.020 0.000 1.673 155 V HN 0.547 nan 8.190 nan 0.000 0.860 156 F N -0.347 119.592 119.950 -0.018 0.000 2.146 156 F HA -0.128 4.399 4.527 -0.000 0.000 0.375 156 F C 0.625 176.407 175.800 -0.029 0.000 1.135 156 F CA 1.380 59.365 58.000 -0.025 0.000 1.259 156 F CB -0.648 38.334 39.000 -0.030 0.000 1.902 156 F HN 0.735 nan 8.300 nan 0.000 0.753 157 K N 2.261 122.739 120.400 0.129 0.000 2.485 157 K HA 0.472 4.792 4.320 -0.000 0.000 0.277 157 K C 1.252 177.887 176.600 0.058 0.000 0.990 157 K CA 0.468 56.795 56.287 0.066 0.000 0.994 157 K CB 0.770 33.293 32.500 0.038 0.000 0.906 157 K HN 1.488 nan 8.250 nan 0.000 0.488 158 G N 1.301 110.114 108.800 0.021 0.000 2.199 158 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 158 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 158 G C -0.387 174.494 174.900 -0.031 0.000 0.982 158 G CA 0.509 45.603 45.100 -0.009 0.000 0.632 158 G HN 1.001 nan 8.290 nan 0.000 0.529 159 K N 0.907 121.301 120.400 -0.010 0.000 2.448 159 K HA 0.435 4.755 4.320 -0.000 0.000 0.278 159 K C 0.314 176.873 176.600 -0.068 0.000 1.009 159 K CA -0.045 56.215 56.287 -0.046 0.000 0.995 159 K CB 0.669 33.172 32.500 0.004 0.000 0.917 159 K HN 0.235 nan 8.250 nan 0.000 0.481 160 K N 4.904 125.229 120.400 -0.125 0.000 2.315 160 K HA -0.018 4.302 4.320 -0.000 0.000 0.281 160 K C -0.231 176.328 176.600 -0.068 0.000 1.086 160 K CA 0.454 56.669 56.287 -0.121 0.000 1.042 160 K CB 0.047 32.427 32.500 -0.201 0.000 0.949 160 K HN 0.646 nan 8.250 nan 0.000 0.450 161 M N 2.539 122.105 119.600 -0.056 0.000 2.440 161 M HA 0.316 4.796 4.480 -0.000 0.000 0.229 161 M C 1.493 177.750 176.300 -0.072 0.000 0.957 161 M CA -0.388 54.889 55.300 -0.039 0.000 1.431 161 M CB -0.240 32.340 32.600 -0.032 0.000 1.252 161 M HN 0.589 nan 8.290 nan 0.000 0.748 162 A N 0.245 123.003 122.820 -0.103 0.000 1.830 162 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 162 A C 1.097 178.467 177.584 -0.356 0.000 1.218 162 A CA 1.697 53.601 52.037 -0.222 0.000 0.628 162 A CB -1.410 17.423 19.000 -0.278 0.000 0.860 162 A HN 1.214 nan 8.150 nan 0.000 0.454 163 G N -2.244 106.243 108.800 -0.521 0.000 2.781 163 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.683 163 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.683 163 G C -0.295 174.195 174.900 -0.685 0.000 1.390 163 G CA 0.315 45.154 45.100 -0.436 0.000 0.850 163 G HN 0.873 nan 8.290 nan 0.000 0.557 164 Q N -1.461 118.138 119.800 -0.335 0.000 2.994 164 Q HA 0.895 5.235 4.340 -0.000 0.000 0.189 164 Q C 0.166 176.127 176.000 -0.065 0.000 1.108 164 Q CA -0.842 54.867 55.803 -0.157 0.000 0.683 164 Q CB 0.803 29.598 28.738 0.095 0.000 3.959 164 Q HN 0.864 nan 8.270 nan 0.000 0.357 165 M N -1.716 117.892 119.600 0.014 0.000 3.084 165 M HA 0.655 5.135 4.480 -0.000 0.000 0.273 165 M C -1.738 174.580 176.300 0.030 0.000 1.242 165 M CA 0.031 55.339 55.300 0.013 0.000 0.819 165 M CB 1.797 34.409 32.600 0.020 0.000 1.625 165 M HN 0.666 nan 8.290 nan 0.000 0.493 166 G N 0.846 109.660 108.800 0.023 0.000 2.353 166 G HA2 0.191 4.151 3.960 -0.000 0.000 0.308 166 G HA3 0.191 4.151 3.960 -0.000 0.000 0.308 166 G C -1.672 173.237 174.900 0.016 0.000 1.418 166 G CA -0.567 44.547 45.100 0.024 0.000 0.966 166 G HN 1.235 nan 8.290 nan 0.000 0.638 167 N N 0.223 118.932 118.700 0.015 0.000 2.217 167 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 167 N C -0.024 175.492 175.510 0.009 0.000 1.290 167 N CA 0.890 53.946 53.050 0.011 0.000 0.831 167 N CB 1.102 39.595 38.487 0.010 0.000 1.057 167 N HN 0.858 nan 8.380 nan 0.000 0.481 168 E N 0.933 121.137 120.200 0.007 0.000 2.412 168 E HA 0.260 4.610 4.350 -0.000 0.000 0.279 168 E C -0.500 176.103 176.600 0.005 0.000 0.984 168 E CA -0.939 55.464 56.400 0.005 0.000 0.788 168 E CB 1.463 31.165 29.700 0.004 0.000 1.277 168 E HN 0.483 nan 8.360 nan 0.000 0.455 169 R N 0.441 120.944 120.500 0.004 0.000 3.038 169 R HA 0.238 4.578 4.340 -0.000 0.000 0.263 169 R C 0.480 176.782 176.300 0.004 0.000 1.208 169 R CA 0.759 56.861 56.100 0.004 0.000 1.116 169 R CB 0.355 30.658 30.300 0.005 0.000 1.045 169 R HN 0.426 nan 8.270 nan 0.000 0.549 170 V N -2.149 117.767 119.914 0.003 0.000 6.173 170 V HA -0.015 4.105 4.120 -0.000 0.000 0.089 170 V C -1.279 174.816 176.094 0.001 0.000 1.031 170 V CA 0.755 63.057 62.300 0.003 0.000 0.769 170 V CB 0.162 31.988 31.823 0.004 0.000 1.094 170 V HN 0.938 nan 8.190 nan 0.000 0.708 171 T N 0.754 115.309 114.554 0.001 0.000 0.758 171 T HA -0.090 4.260 4.350 -0.000 0.000 0.752 171 T C 0.149 174.847 174.700 -0.002 0.000 0.988 171 T CA 0.826 62.925 62.100 -0.002 0.000 3.970 171 T CB -1.263 67.604 68.868 -0.002 0.000 2.245 171 T HN 1.818 nan 8.240 nan 0.000 0.393 172 V N 0.112 120.023 119.914 -0.004 0.000 2.426 172 V HA 0.251 4.371 4.120 -0.000 0.000 0.242 172 V C 0.756 176.846 176.094 -0.006 0.000 1.036 172 V CA 1.253 63.551 62.300 -0.004 0.000 1.044 172 V CB -0.723 31.098 31.823 -0.004 0.000 0.688 172 V HN 1.098 nan 8.190 nan 0.000 0.462 173 Q N -0.067 119.727 119.800 -0.009 0.000 3.242 173 Q HA -0.077 4.263 4.340 -0.000 0.000 0.024 173 Q C 0.305 176.298 176.000 -0.011 0.000 1.714 173 Q CA 0.275 56.072 55.803 -0.012 0.000 0.238 173 Q CB -1.202 27.530 28.738 -0.010 0.000 0.593 173 Q HN 0.898 nan 8.270 nan 0.000 0.322 174 S N -0.885 114.807 115.700 -0.013 0.000 3.883 174 S HA -0.205 4.265 4.470 -0.000 0.000 0.629 174 S C -0.324 174.267 174.600 -0.015 0.000 2.196 174 S CA -0.014 58.179 58.200 -0.013 0.000 3.723 174 S CB -0.722 62.472 63.200 -0.009 0.000 0.251 174 S HN 1.366 nan 8.310 nan 0.000 0.932 175 L N 1.487 122.703 121.223 -0.012 0.000 2.975 175 L HA -0.142 4.198 4.340 -0.000 0.000 0.628 175 L C 0.312 177.172 176.870 -0.016 0.000 1.006 175 L CA 0.214 55.046 54.840 -0.013 0.000 1.321 175 L CB -0.960 41.091 42.059 -0.014 0.000 1.705 175 L HN 0.714 nan 8.230 nan 0.000 0.822 176 D N 1.746 122.137 120.400 -0.014 0.000 2.346 176 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 176 D C 0.366 176.657 176.300 -0.016 0.000 1.308 176 D CA -0.234 53.758 54.000 -0.014 0.000 0.987 176 D CB 1.648 42.440 40.800 -0.014 0.000 1.114 176 D HN 0.213 nan 8.370 nan 0.000 0.529 177 V N -0.155 119.752 119.914 -0.012 0.000 2.577 177 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 177 V C 0.660 176.750 176.094 -0.007 0.000 1.042 177 V CA -0.631 61.663 62.300 -0.010 0.000 0.872 177 V CB 1.535 33.352 31.823 -0.010 0.000 0.998 177 V HN 0.491 nan 8.190 nan 0.000 0.423 178 V N 4.215 124.123 119.914 -0.010 0.000 2.788 178 V HA 0.480 4.600 4.120 -0.000 0.000 0.251 178 V C 0.983 177.076 176.094 -0.003 0.000 1.068 178 V CA 1.017 63.309 62.300 -0.014 0.000 1.090 178 V CB -0.506 31.305 31.823 -0.020 0.000 0.710 178 V HN 0.927 nan 8.190 nan 0.000 0.467 179 R N -1.630 118.874 120.500 0.007 0.000 2.909 179 R HA 0.813 5.153 4.340 -0.000 0.000 0.262 179 R C -1.941 174.375 176.300 0.027 0.000 1.095 179 R CA 0.020 56.131 56.100 0.017 0.000 0.965 179 R CB 2.278 32.587 30.300 0.017 0.000 1.300 179 R HN 0.120 nan 8.270 nan 0.000 0.442 180 V N 0.915 120.849 119.914 0.034 0.000 2.848 180 V HA 0.230 4.350 4.120 -0.000 0.000 0.252 180 V C -2.316 173.805 176.094 0.044 0.000 1.760 180 V CA -0.689 61.638 62.300 0.044 0.000 0.901 180 V CB 2.165 34.031 31.823 0.071 0.000 1.324 180 V HN 0.784 nan 8.190 nan 0.000 0.464 181 D N 5.825 126.250 120.400 0.042 0.000 2.405 181 D HA 0.562 5.202 4.640 -0.000 0.000 0.264 181 D C 0.418 176.743 176.300 0.041 0.000 1.240 181 D CA 0.421 54.443 54.000 0.037 0.000 0.893 181 D CB 1.752 42.570 40.800 0.029 0.000 1.198 181 D HN 1.074 nan 8.370 nan 0.000 0.514 182 A N 1.447 124.297 122.820 0.050 0.000 2.615 182 A HA -0.012 4.308 4.320 -0.000 0.000 0.230 182 A C 1.485 179.093 177.584 0.040 0.000 1.062 182 A CA 0.699 52.767 52.037 0.053 0.000 0.758 182 A CB 0.424 19.455 19.000 0.052 0.000 0.995 182 A HN 0.662 nan 8.150 nan 0.000 0.511 183 E N -0.679 119.545 120.200 0.040 0.000 4.807 183 E HA -0.350 4.000 4.350 -0.000 0.000 0.171 183 E C 1.530 178.147 176.600 0.029 0.000 1.266 183 E CA 2.113 58.533 56.400 0.032 0.000 2.327 183 E CB -1.083 28.633 29.700 0.027 0.000 1.829 183 E HN 0.903 nan 8.360 nan 0.000 0.414 184 R N 1.953 122.470 120.500 0.028 0.000 2.189 184 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 184 R C 0.111 176.426 176.300 0.026 0.000 1.092 184 R CA 1.555 57.670 56.100 0.024 0.000 0.989 184 R CB -0.161 30.153 30.300 0.024 0.000 0.876 184 R HN 0.364 nan 8.270 nan 0.000 0.457 185 N N -0.135 118.584 118.700 0.031 0.000 2.467 185 N HA -0.225 4.515 4.740 -0.000 0.000 0.294 185 N C -1.586 173.938 175.510 0.025 0.000 1.361 185 N CA 1.069 54.137 53.050 0.030 0.000 0.665 185 N CB -0.667 37.836 38.487 0.027 0.000 0.939 185 N HN 0.226 nan 8.380 nan 0.000 0.520 186 L N 2.636 123.875 121.223 0.026 0.000 2.487 186 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 186 L C -0.968 175.914 176.870 0.020 0.000 1.223 186 L CA -0.188 54.665 54.840 0.021 0.000 0.883 186 L CB 0.840 42.912 42.059 0.021 0.000 1.065 186 L HN 0.480 nan 8.230 nan 0.000 0.488 187 L N 2.554 123.785 121.223 0.012 0.000 2.334 187 L HA 0.658 4.998 4.340 -0.000 0.000 0.277 187 L C -1.155 175.716 176.870 0.001 0.000 1.075 187 L CA -0.529 54.314 54.840 0.005 0.000 0.804 187 L CB 1.254 43.306 42.059 -0.012 0.000 1.174 187 L HN 0.490 nan 8.230 nan 0.000 0.438 188 L N 4.012 125.235 121.223 -0.000 0.000 2.354 188 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 188 L C 0.215 177.080 176.870 -0.008 0.000 1.008 188 L CA -0.171 54.668 54.840 -0.001 0.000 0.819 188 L CB 2.032 44.093 42.059 0.004 0.000 1.339 188 L HN 0.469 nan 8.230 nan 0.000 0.420 189 V N -0.300 119.609 119.914 -0.008 0.000 5.356 189 V HA 0.512 4.632 4.120 -0.000 0.000 0.145 189 V C -0.338 175.751 176.094 -0.009 0.000 0.911 189 V CA -0.641 61.652 62.300 -0.012 0.000 1.415 189 V CB 0.404 32.219 31.823 -0.013 0.000 2.421 189 V HN 0.694 nan 8.190 nan 0.000 0.351 190 K N 0.006 120.402 120.400 -0.007 0.000 2.938 190 K HA 0.413 4.733 4.320 -0.000 0.000 0.222 190 K C -0.082 176.517 176.600 -0.002 0.000 1.423 190 K CA 0.590 56.874 56.287 -0.005 0.000 0.796 190 K CB 0.208 32.703 32.500 -0.009 0.000 1.293 190 K HN 1.152 nan 8.250 nan 0.000 0.501 191 G N 1.518 110.318 108.800 0.001 0.000 2.645 191 G HA2 0.007 3.967 3.960 -0.000 0.000 0.246 191 G HA3 0.007 3.967 3.960 -0.000 0.000 0.246 191 G C 0.371 175.272 174.900 0.002 0.000 1.322 191 G CA 0.252 45.353 45.100 0.003 0.000 0.898 191 G HN 1.554 nan 8.290 nan 0.000 0.573 192 A N -2.615 120.208 122.820 0.003 0.000 5.255 192 A HA 0.258 4.578 4.320 -0.000 0.000 0.295 192 A C 2.412 179.997 177.584 0.003 0.000 2.040 192 A CA 2.955 54.994 52.037 0.003 0.000 0.716 192 A CB -1.753 17.247 19.000 0.001 0.000 1.229 192 A HN 3.246 nan 8.150 nan 0.000 0.358 193 V N 0.258 120.173 119.914 0.001 0.000 3.927 193 V HA -0.016 4.104 4.120 -0.000 0.000 0.495 193 V C -2.038 174.058 176.094 0.003 0.000 0.682 193 V CA 1.003 63.303 62.300 0.000 0.000 1.978 193 V CB -1.038 30.785 31.823 -0.001 0.000 2.375 193 V HN 1.189 nan 8.190 nan 0.000 0.506 194 P HA 0.642 nan 4.420 nan 0.000 0.272 194 P C 0.417 177.721 177.300 0.006 0.000 1.223 194 P CA 1.531 64.634 63.100 0.006 0.000 0.784 194 P CB 1.074 32.778 31.700 0.006 0.000 0.923 195 G N 0.322 109.126 108.800 0.008 0.000 2.549 195 G HA2 0.308 4.268 3.960 -0.000 0.000 0.404 195 G HA3 0.308 4.268 3.960 -0.000 0.000 0.404 195 G C -1.098 173.807 174.900 0.008 0.000 1.292 195 G CA -0.236 44.869 45.100 0.008 0.000 0.935 195 G HN 0.727 nan 8.290 nan 0.000 0.512 196 A N -1.428 121.397 122.820 0.008 0.000 3.330 196 A HA 0.762 5.082 4.320 -0.000 0.000 0.256 196 A C 0.941 178.530 177.584 0.008 0.000 1.185 196 A CA 1.070 53.111 52.037 0.008 0.000 0.940 196 A CB -0.493 18.512 19.000 0.009 0.000 1.397 196 A HN 2.573 nan 8.150 nan 0.000 0.678 197 T N -1.494 113.065 114.554 0.007 0.000 9.545 197 T HA -0.226 4.124 4.350 -0.000 0.000 0.344 197 T C 1.256 175.961 174.700 0.007 0.000 1.908 197 T CA 2.088 64.192 62.100 0.007 0.000 3.011 197 T CB -1.445 67.428 68.868 0.007 0.000 2.298 197 T HN 1.903 nan 8.240 nan 0.000 0.992 198 G N 0.408 109.213 108.800 0.008 0.000 4.125 198 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 198 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 198 G C 0.052 174.957 174.900 0.008 0.000 1.273 198 G CA 0.752 45.857 45.100 0.008 0.000 1.095 198 G HN 0.588 nan 8.290 nan 0.000 0.582 199 S N -1.098 114.607 115.700 0.008 0.000 3.012 199 S HA 0.608 5.078 4.470 -0.000 0.000 0.254 199 S C 0.130 174.735 174.600 0.008 0.000 1.030 199 S CA -0.326 57.879 58.200 0.008 0.000 1.053 199 S CB 1.504 64.708 63.200 0.007 0.000 1.286 199 S HN 0.088 nan 8.310 nan 0.000 0.633 200 D N -1.231 119.174 120.400 0.009 0.000 2.001 200 D HA 0.300 4.940 4.640 -0.000 0.000 0.337 200 D C -0.930 175.376 176.300 0.010 0.000 1.148 200 D CA 0.206 54.212 54.000 0.011 0.000 1.057 200 D CB -0.049 40.759 40.800 0.013 0.000 1.884 200 D HN 0.334 nan 8.370 nan 0.000 0.529 201 L N 0.938 122.166 121.223 0.009 0.000 0.596 201 L HA -0.185 4.155 4.340 -0.000 0.000 0.356 201 L C 0.777 177.652 176.870 0.008 0.000 1.005 201 L CA 0.325 55.169 54.840 0.006 0.000 1.223 201 L CB -0.467 41.593 42.059 0.001 0.000 0.021 201 L HN 0.223 nan 8.230 nan 0.000 0.096 202 I N 0.814 121.388 120.570 0.007 0.000 3.939 202 I HA 0.135 4.305 4.170 -0.000 0.000 0.313 202 I C 0.471 176.585 176.117 -0.004 0.000 1.274 202 I CA 0.313 61.621 61.300 0.012 0.000 1.301 202 I CB 0.433 38.447 38.000 0.023 0.000 1.105 202 I HN 0.504 nan 8.210 nan 0.000 0.427 203 V N 2.436 122.339 119.914 -0.018 0.000 5.889 203 V HA -0.293 3.827 4.120 -0.000 0.000 0.209 203 V C 0.165 176.222 176.094 -0.061 0.000 0.681 203 V CA 0.860 63.134 62.300 -0.043 0.000 0.547 203 V CB -2.119 29.671 31.823 -0.055 0.000 0.309 203 V HN 0.353 nan 8.190 nan 0.000 0.471 204 K N 3.541 123.914 120.400 -0.045 0.000 2.098 204 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 204 K C -1.058 175.499 176.600 -0.073 0.000 0.999 204 K CA -1.853 54.406 56.287 -0.046 0.000 0.924 204 K CB 0.793 33.284 32.500 -0.015 0.000 1.028 204 K HN 0.102 nan 8.250 nan 0.000 0.466 205 P HA -0.165 nan 4.420 nan 0.000 0.202 205 P C -1.114 176.157 177.300 -0.047 0.000 1.121 205 P CA 1.432 64.487 63.100 -0.075 0.000 0.939 205 P CB 0.221 31.904 31.700 -0.028 0.000 0.761 206 A N -2.470 120.334 122.820 -0.028 0.000 1.943 206 A HA 0.260 4.580 4.320 -0.000 0.000 0.293 206 A C -0.114 177.458 177.584 -0.020 0.000 1.143 206 A CA -0.523 51.500 52.037 -0.023 0.000 0.916 206 A CB -0.516 18.473 19.000 -0.018 0.000 1.297 206 A HN -0.040 nan 8.150 nan 0.000 0.372 207 V N 1.544 121.444 119.914 -0.023 0.000 3.488 207 V HA -0.064 4.056 4.120 -0.000 0.000 0.286 207 V C 1.970 178.050 176.094 -0.025 0.000 1.206 207 V CA 1.394 63.677 62.300 -0.028 0.000 1.238 207 V CB -1.326 30.478 31.823 -0.032 0.000 1.004 207 V HN 0.894 nan 8.190 nan 0.000 0.445 208 K N 1.287 121.675 120.400 -0.020 0.000 2.189 208 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 208 K C 1.302 177.891 176.600 -0.018 0.000 1.046 208 K CA 1.454 57.731 56.287 -0.017 0.000 0.928 208 K CB -0.124 32.368 32.500 -0.013 0.000 0.720 208 K HN 0.690 nan 8.250 nan 0.000 0.458 209 A N 0.000 122.808 122.820 -0.021 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 209 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486