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 2vhm_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 I N -0.703 119.867 120.570 0.000 0.000 2.897 2 I HA 0.623 4.793 4.170 0.000 0.000 0.299 2 I C 0.595 176.709 176.117 -0.005 0.000 1.527 2 I CA -0.505 60.768 61.300 -0.045 0.000 0.979 2 I CB 1.706 39.609 38.000 -0.161 0.000 1.360 2 I HN 0.142 nan 8.210 nan 0.000 0.495 3 G N 4.477 113.279 108.800 0.004 0.000 2.199 3 G HA2 0.399 4.359 3.960 0.000 0.000 0.364 3 G HA3 0.399 4.359 3.960 0.000 0.000 0.364 3 G C -0.502 174.408 174.900 0.016 0.000 1.465 3 G CA 0.615 45.730 45.100 0.026 0.000 1.049 3 G HN 1.498 nan 8.290 nan 0.000 0.522 4 L N -4.992 116.243 121.223 0.019 0.000 5.111 4 L HA 0.459 4.799 4.340 0.000 0.000 0.247 4 L C -1.634 175.248 176.870 0.021 0.000 1.105 4 L CA -0.983 53.867 54.840 0.016 0.000 0.992 4 L CB -0.186 41.886 42.059 0.022 0.000 1.726 4 L HN 0.585 nan 8.230 nan 0.000 0.430 5 V N 0.530 120.454 119.914 0.016 0.000 3.048 5 V HA 0.728 4.848 4.120 0.000 0.000 0.303 5 V C 0.869 176.971 176.094 0.012 0.000 1.214 5 V CA -0.023 62.287 62.300 0.017 0.000 0.984 5 V CB 2.062 33.897 31.823 0.019 0.000 1.054 5 V HN 1.056 nan 8.190 nan 0.000 0.430 6 G N 2.176 110.983 108.800 0.013 0.000 2.225 6 G HA2 0.259 4.219 3.960 0.000 0.000 0.245 6 G HA3 0.259 4.219 3.960 0.000 0.000 0.245 6 G C 0.239 175.144 174.900 0.009 0.000 1.249 6 G CA 0.202 45.308 45.100 0.010 0.000 0.919 6 G HN 0.972 nan 8.290 nan 0.000 0.486 7 K N 1.598 122.001 120.400 0.006 0.000 2.293 7 K HA 0.315 4.635 4.320 0.000 0.000 0.248 7 K C 0.222 176.826 176.600 0.007 0.000 1.094 7 K CA 0.013 56.303 56.287 0.006 0.000 0.824 7 K CB 0.522 33.025 32.500 0.004 0.000 1.106 7 K HN 0.375 nan 8.250 nan 0.000 0.514 8 K N 0.444 120.848 120.400 0.007 0.000 2.767 8 K HA 0.188 4.508 4.320 0.000 0.000 0.286 8 K C -1.428 175.176 176.600 0.007 0.000 1.177 8 K CA -0.069 56.222 56.287 0.007 0.000 1.078 8 K CB 0.830 33.335 32.500 0.008 0.000 1.358 8 K HN 0.862 nan 8.250 nan 0.000 0.531 9 V N -0.140 119.778 119.914 0.006 0.000 3.811 9 V HA -0.208 3.912 4.120 0.000 0.000 0.542 9 V C 0.300 176.398 176.094 0.007 0.000 0.683 9 V CA 1.051 63.355 62.300 0.006 0.000 2.107 9 V CB -0.978 30.849 31.823 0.007 0.000 2.499 9 V HN 0.771 nan 8.190 nan 0.000 0.521 10 G N 3.397 112.201 108.800 0.007 0.000 2.616 10 G HA2 0.721 4.681 3.960 0.000 0.000 0.268 10 G HA3 0.721 4.681 3.960 0.000 0.000 0.268 10 G C -0.500 174.406 174.900 0.009 0.000 1.213 10 G CA 0.023 45.128 45.100 0.008 0.000 0.926 10 G HN 2.039 nan 8.290 nan 0.000 0.523 11 M N -1.788 117.818 119.600 0.011 0.000 3.147 11 M HA 0.497 4.977 4.480 0.000 0.000 0.276 11 M C -0.637 175.672 176.300 0.015 0.000 1.211 11 M CA -0.495 54.812 55.300 0.012 0.000 0.820 11 M CB 1.663 34.270 32.600 0.012 0.000 1.621 11 M HN 0.750 nan 8.290 nan 0.000 0.507 12 T N 0.074 114.639 114.554 0.018 0.000 2.932 12 T HA 0.728 5.078 4.350 0.000 0.000 0.289 12 T C -0.860 173.857 174.700 0.029 0.000 1.039 12 T CA -0.523 61.591 62.100 0.023 0.000 1.024 12 T CB 0.922 69.804 68.868 0.024 0.000 1.090 12 T HN 0.574 nan 8.240 nan 0.000 0.496 13 R N 3.487 124.010 120.500 0.039 0.000 2.834 13 R HA 0.253 4.593 4.340 0.000 0.000 0.362 13 R C -0.018 176.333 176.300 0.085 0.000 1.147 13 R CA -0.545 55.585 56.100 0.050 0.000 1.125 13 R CB -0.320 30.008 30.300 0.046 0.000 1.361 13 R HN 0.607 nan 8.270 nan 0.000 0.598 14 I N 1.507 122.126 120.570 0.082 0.000 3.248 14 I HA -0.234 3.936 4.170 0.000 0.000 0.344 14 I C 0.279 176.533 176.117 0.229 0.000 1.190 14 I CA 1.477 62.844 61.300 0.112 0.000 1.489 14 I CB -0.736 37.317 38.000 0.088 0.000 1.285 14 I HN 0.157 nan 8.210 nan 0.000 0.516 15 F N 4.934 124.887 119.950 0.004 0.000 2.767 15 F HA 0.202 4.729 4.527 0.000 0.000 0.317 15 F C 0.664 176.466 175.800 0.004 0.000 1.119 15 F CA 0.256 58.259 58.000 0.004 0.000 0.971 15 F CB 0.624 39.627 39.000 0.005 0.000 1.251 15 F HN 0.683 nan 8.300 nan 0.000 0.450 16 T N 1.597 115.408 114.554 -1.239 0.000 11.666 16 T HA -0.244 4.106 4.350 0.000 0.000 0.399 16 T C 0.737 175.190 174.700 -0.411 0.000 1.591 16 T CA 1.980 63.446 62.100 -1.057 0.000 2.578 16 T CB -0.925 67.411 68.868 -0.886 0.000 2.705 16 T HN 0.923 nan 8.240 nan 0.000 0.852 17 E N -1.312 118.739 120.200 -0.249 0.000 1.201 17 E HA -0.073 4.277 4.350 0.000 0.000 0.199 17 E C 0.101 176.655 176.600 -0.076 0.000 0.810 17 E CA 0.578 56.902 56.400 -0.128 0.000 0.897 17 E CB -0.362 29.267 29.700 -0.119 0.000 4.595 17 E HN 0.423 nan 8.360 nan 0.000 0.578 18 D N 0.058 120.413 120.400 -0.075 0.000 1.966 18 D HA 0.016 4.656 4.640 0.000 0.000 0.256 18 D C 1.477 177.779 176.300 0.005 0.000 0.991 18 D CA 2.499 56.486 54.000 -0.023 0.000 0.928 18 D CB -0.268 40.534 40.800 0.003 0.000 1.166 18 D HN 0.364 nan 8.370 nan 0.000 0.469 19 G N -0.548 108.271 108.800 0.032 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 1.136 176.053 174.900 0.029 0.000 0.988 19 G CA 0.844 45.966 45.100 0.036 0.000 0.625 19 G HN 0.381 nan 8.290 nan 0.000 0.527 20 V N 0.535 120.463 119.914 0.023 0.000 3.608 20 V HA 0.363 4.483 4.120 0.000 0.000 0.269 20 V C 1.645 177.753 176.094 0.024 0.000 1.245 20 V CA 0.914 63.226 62.300 0.019 0.000 1.138 20 V CB -0.037 31.793 31.823 0.012 0.000 0.841 20 V HN 1.191 nan 8.190 nan 0.000 0.451 21 S N 1.428 117.148 115.700 0.034 0.000 2.711 21 S HA 0.307 4.777 4.470 0.000 0.000 0.335 21 S C -0.304 174.315 174.600 0.032 0.000 1.175 21 S CA 0.128 58.351 58.200 0.038 0.000 1.372 21 S CB -0.514 62.721 63.200 0.059 0.000 1.337 21 S HN 0.535 nan 8.310 nan 0.000 0.572 22 I N 4.975 125.559 120.570 0.023 0.000 2.502 22 I HA 0.404 4.574 4.170 0.000 0.000 0.276 22 I C -2.735 173.391 176.117 0.015 0.000 1.057 22 I CA -2.643 58.669 61.300 0.019 0.000 1.163 22 I CB 1.811 39.821 38.000 0.016 0.000 1.288 22 I HN 0.396 nan 8.210 nan 0.000 0.479 23 P HA 0.265 nan 4.420 nan 0.000 0.287 23 P C -0.910 176.396 177.300 0.010 0.000 1.270 23 P CA -0.447 62.660 63.100 0.012 0.000 0.844 23 P CB 1.968 33.676 31.700 0.013 0.000 1.068 24 V N 2.006 121.924 119.914 0.007 0.000 2.259 24 V HA 0.161 4.281 4.120 0.000 0.000 0.267 24 V C 0.860 176.957 176.094 0.005 0.000 1.051 24 V CA -0.413 61.890 62.300 0.006 0.000 0.830 24 V CB 0.179 32.004 31.823 0.003 0.000 1.080 24 V HN 0.724 nan 8.190 nan 0.000 0.467 25 T N 3.068 117.626 114.554 0.007 0.000 2.866 25 T HA 0.115 4.465 4.350 0.000 0.000 0.293 25 T C -0.200 174.503 174.700 0.006 0.000 1.005 25 T CA 0.179 62.283 62.100 0.007 0.000 1.162 25 T CB 0.960 69.833 68.868 0.008 0.000 0.968 25 T HN 0.599 nan 8.240 nan 0.000 0.530 26 V N 7.780 127.698 119.914 0.006 0.000 2.293 26 V HA 0.433 4.553 4.120 0.000 0.000 0.275 26 V C 0.342 176.441 176.094 0.009 0.000 1.021 26 V CA -1.261 61.043 62.300 0.006 0.000 0.815 26 V CB 0.198 32.022 31.823 0.001 0.000 1.025 26 V HN 1.057 nan 8.190 nan 0.000 0.448 27 I N 4.865 125.441 120.570 0.011 0.000 3.094 27 I HA 0.145 4.315 4.170 0.000 0.000 0.291 27 I C 0.321 176.448 176.117 0.016 0.000 1.250 27 I CA 0.732 62.041 61.300 0.014 0.000 1.401 27 I CB 0.564 38.572 38.000 0.014 0.000 1.343 27 I HN 0.806 nan 8.210 nan 0.000 0.599 28 E N 6.628 126.841 120.200 0.021 0.000 2.850 28 E HA 0.149 4.499 4.350 0.000 0.000 0.368 28 E C -1.079 175.539 176.600 0.030 0.000 1.116 28 E CA -0.393 56.022 56.400 0.025 0.000 0.787 28 E CB 1.059 30.774 29.700 0.026 0.000 1.561 28 E HN 0.485 nan 8.360 nan 0.000 0.381 29 V N 1.286 121.216 119.914 0.027 0.000 2.788 29 V HA -0.002 4.118 4.120 0.000 0.000 0.307 29 V C 1.244 177.359 176.094 0.035 0.000 1.069 29 V CA -0.309 62.008 62.300 0.029 0.000 1.173 29 V CB 0.141 31.979 31.823 0.026 0.000 0.925 29 V HN 0.481 nan 8.190 nan 0.000 0.492 30 E N 4.825 125.047 120.200 0.037 0.000 4.507 30 E HA 0.230 4.580 4.350 0.000 0.000 0.582 30 E C 0.449 177.077 176.600 0.046 0.000 1.208 30 E CA 0.951 57.378 56.400 0.045 0.000 3.975 30 E CB -0.917 28.806 29.700 0.038 0.000 1.535 30 E HN 1.193 nan 8.360 nan 0.000 0.296 31 A N -0.996 121.851 122.820 0.045 0.000 3.042 31 A HA 0.728 5.048 4.320 0.000 0.000 0.229 31 A C -0.931 176.674 177.584 0.035 0.000 1.185 31 A CA -0.234 51.829 52.037 0.044 0.000 0.844 31 A CB 0.957 19.987 19.000 0.051 0.000 1.403 31 A HN 0.582 nan 8.150 nan 0.000 0.555 32 N N -0.425 118.293 118.700 0.031 0.000 4.004 32 N HA 0.008 4.748 4.740 0.000 0.000 0.124 32 N C -0.076 175.443 175.510 0.014 0.000 1.274 32 N CA -0.235 52.828 53.050 0.022 0.000 1.629 32 N CB 0.323 38.827 38.487 0.029 0.000 1.685 32 N HN 0.650 nan 8.380 nan 0.000 0.741 33 R N 0.523 121.027 120.500 0.007 0.000 2.416 33 R HA -0.014 4.326 4.340 0.000 0.000 0.205 33 R C 1.292 177.583 176.300 -0.016 0.000 1.150 33 R CA 0.199 56.298 56.100 -0.002 0.000 1.139 33 R CB -0.986 29.311 30.300 -0.004 0.000 0.861 33 R HN 0.350 nan 8.270 nan 0.000 0.480 34 V N 1.516 121.423 119.914 -0.013 0.000 2.409 34 V HA -0.381 3.739 4.120 0.000 0.000 0.212 34 V C 0.798 176.874 176.094 -0.030 0.000 0.908 34 V CA 2.750 65.036 62.300 -0.023 0.000 1.074 34 V CB -0.975 30.852 31.823 0.007 0.000 0.817 34 V HN 0.687 nan 8.190 nan 0.000 0.537 35 T N 1.958 116.501 114.554 -0.018 0.000 2.856 35 T HA 0.566 4.916 4.350 0.000 0.000 0.306 35 T C -0.304 174.344 174.700 -0.087 0.000 1.062 35 T CA 0.560 62.640 62.100 -0.034 0.000 1.083 35 T CB 1.232 70.098 68.868 -0.002 0.000 0.984 35 T HN 0.975 nan 8.240 nan 0.000 0.542 36 Q N -0.392 119.340 119.800 -0.114 0.000 2.721 36 Q HA 0.805 5.145 4.340 0.000 0.000 0.359 36 Q C -1.622 174.259 176.000 -0.198 0.000 0.707 36 Q CA -0.863 54.826 55.803 -0.191 0.000 0.900 36 Q CB 0.790 29.438 28.738 -0.150 0.000 1.200 36 Q HN 0.430 nan 8.270 nan 0.000 0.504 37 V N -0.216 119.556 119.914 -0.236 0.000 3.178 37 V HA 0.655 4.775 4.120 0.000 0.000 0.302 37 V C -0.978 174.949 176.094 -0.278 0.000 1.262 37 V CA -0.365 61.784 62.300 -0.251 0.000 1.030 37 V CB 2.425 34.048 31.823 -0.334 0.000 1.074 37 V HN 0.856 nan 8.190 nan 0.000 0.438 38 K N 0.816 121.065 120.400 -0.253 0.000 3.690 38 K HA 0.615 4.935 4.320 0.000 0.000 0.291 38 K C -0.656 175.771 176.600 -0.288 0.000 0.984 38 K CA -0.294 55.824 56.287 -0.282 0.000 1.581 38 K CB 0.690 33.077 32.500 -0.189 0.000 3.336 38 K HN 0.400 nan 8.250 nan 0.000 0.998 39 D N -0.444 119.837 120.400 -0.198 0.000 2.539 39 D HA 0.345 4.985 4.640 0.000 0.000 0.232 39 D C -0.990 175.255 176.300 -0.090 0.000 1.256 39 D CA -0.086 53.824 54.000 -0.151 0.000 0.810 39 D CB 0.796 41.510 40.800 -0.143 0.000 1.090 39 D HN 0.063 nan 8.370 nan 0.000 0.519 40 L N 0.021 121.195 121.223 -0.082 0.000 2.434 40 L HA 0.627 4.967 4.340 0.000 0.000 0.260 40 L C -0.353 176.491 176.870 -0.044 0.000 0.983 40 L CA -0.530 54.280 54.840 -0.049 0.000 0.820 40 L CB 1.587 43.622 42.059 -0.039 0.000 1.361 40 L HN 0.037 nan 8.230 nan 0.000 0.410 41 A N 3.334 126.139 122.820 -0.025 0.000 2.925 41 A HA -0.210 4.110 4.320 0.000 0.000 0.265 41 A C 0.359 177.932 177.584 -0.019 0.000 1.419 41 A CA 1.508 53.536 52.037 -0.015 0.000 0.807 41 A CB -2.210 16.780 19.000 -0.017 0.000 1.043 41 A HN 1.163 nan 8.150 nan 0.000 0.600 42 N N -3.267 115.422 118.700 -0.019 0.000 3.208 42 N HA 0.230 4.970 4.740 0.000 0.000 0.375 42 N C -0.286 175.219 175.510 -0.007 0.000 1.270 42 N CA 0.200 53.245 53.050 -0.009 0.000 0.851 42 N CB -0.168 38.287 38.487 -0.052 0.000 2.246 42 N HN 0.420 nan 8.380 nan 0.000 0.381 43 D N -0.445 119.945 120.400 -0.017 0.000 2.736 43 D HA 0.294 4.934 4.640 0.000 0.000 0.146 43 D C 1.236 177.514 176.300 -0.037 0.000 1.409 43 D CA 0.582 54.589 54.000 0.012 0.000 1.559 43 D CB -0.700 40.159 40.800 0.098 0.000 1.683 43 D HN 0.587 nan 8.370 nan 0.000 0.196 44 G N -1.018 107.769 108.800 -0.022 0.000 3.048 44 G HA2 0.196 4.156 3.960 0.000 0.000 0.151 44 G HA3 0.196 4.156 3.960 0.000 0.000 0.151 44 G C 0.182 174.884 174.900 -0.329 0.000 1.803 44 G CA 0.397 45.447 45.100 -0.083 0.000 1.047 44 G HN 0.270 nan 8.290 nan 0.000 0.513 45 Y N -1.065 118.796 120.300 -0.731 0.000 2.488 45 Y HA 0.408 4.958 4.550 0.000 0.000 0.262 45 Y C 1.285 176.788 175.900 -0.661 0.000 1.108 45 Y CA 0.694 58.446 58.100 -0.580 0.000 1.299 45 Y CB 0.464 38.682 38.460 -0.404 0.000 1.231 45 Y HN 0.438 nan 8.280 nan 0.000 0.507 46 R N -1.268 118.811 120.500 -0.702 0.000 4.047 46 R HA 0.076 4.416 4.340 0.000 0.000 0.412 46 R C -1.011 175.015 176.300 -0.457 0.000 0.241 46 R CA 0.446 56.037 56.100 -0.848 0.000 1.313 46 R CB -1.500 28.083 30.300 -1.196 0.000 1.148 46 R HN 0.605 nan 8.270 nan 0.000 0.488 47 A N 0.297 122.832 122.820 -0.476 0.000 1.819 47 A HA 0.219 4.539 4.320 0.000 0.000 0.235 47 A C -0.088 177.393 177.584 -0.172 0.000 2.731 47 A CA -0.639 51.255 52.037 -0.238 0.000 2.132 47 A CB -0.328 18.603 19.000 -0.116 0.000 0.337 47 A HN 0.455 nan 8.150 nan 0.000 0.964 48 I N 0.678 121.124 120.570 -0.207 0.000 3.224 48 I HA -0.080 4.090 4.170 0.000 0.000 0.306 48 I C 0.866 176.986 176.117 0.004 0.000 1.231 48 I CA 1.318 62.591 61.300 -0.046 0.000 1.421 48 I CB 0.505 38.510 38.000 0.007 0.000 1.315 48 I HN 0.808 nan 8.210 nan 0.000 0.581 49 Q N 3.441 123.271 119.800 0.050 0.000 2.668 49 Q HA 0.684 5.024 4.340 0.000 0.000 0.298 49 Q C -1.356 174.680 176.000 0.060 0.000 1.071 49 Q CA -0.675 55.156 55.803 0.047 0.000 0.789 49 Q CB 2.402 31.170 28.738 0.049 0.000 1.497 49 Q HN 0.446 nan 8.270 nan 0.000 0.460 50 V N -1.547 118.399 119.914 0.055 0.000 4.390 50 V HA 0.186 4.306 4.120 0.000 0.000 0.446 50 V C -0.017 176.108 176.094 0.052 0.000 1.402 50 V CA -0.228 62.107 62.300 0.059 0.000 2.190 50 V CB 0.040 31.904 31.823 0.068 0.000 0.650 50 V HN 0.801 nan 8.190 nan 0.000 0.509 51 T N 0.576 115.158 114.554 0.046 0.000 2.962 51 T HA -0.080 4.270 4.350 0.000 0.000 0.270 51 T C 1.531 176.254 174.700 0.038 0.000 1.088 51 T CA 2.138 64.262 62.100 0.041 0.000 1.127 51 T CB -0.056 68.835 68.868 0.038 0.000 0.883 51 T HN 0.814 nan 8.240 nan 0.000 0.493 52 T N 0.796 115.373 114.554 0.038 0.000 5.744 52 T HA 0.329 4.679 4.350 0.000 0.000 0.434 52 T C 1.149 175.869 174.700 0.033 0.000 0.921 52 T CA 0.768 62.888 62.100 0.033 0.000 0.879 52 T CB -0.463 68.424 68.868 0.031 0.000 1.189 52 T HN 0.447 nan 8.240 nan 0.000 0.374 53 G N -0.516 108.303 108.800 0.031 0.000 3.373 53 G HA2 0.499 4.459 3.960 0.000 0.000 0.235 53 G HA3 0.499 4.459 3.960 0.000 0.000 0.235 53 G C -0.129 174.784 174.900 0.022 0.000 3.905 53 G CA 0.125 45.243 45.100 0.030 0.000 0.462 53 G HN 0.733 nan 8.290 nan 0.000 0.298 54 A N 1.052 123.884 122.820 0.020 0.000 2.550 54 A HA 0.705 5.025 4.320 0.000 0.000 0.238 54 A C 0.884 178.474 177.584 0.009 0.000 1.783 54 A CA 0.577 52.622 52.037 0.014 0.000 0.940 54 A CB 0.238 19.245 19.000 0.013 0.000 1.597 54 A HN 0.529 nan 8.150 nan 0.000 0.713 55 K N -0.625 119.778 120.400 0.005 0.000 2.842 55 K HA 0.231 4.551 4.320 0.000 0.000 0.176 55 K C -0.103 176.494 176.600 -0.005 0.000 1.080 55 K CA -0.295 55.992 56.287 0.001 0.000 0.954 55 K CB 1.171 33.672 32.500 0.001 0.000 1.203 55 K HN 0.458 nan 8.250 nan 0.000 0.611 56 K N 0.758 121.152 120.400 -0.011 0.000 2.207 56 K HA -0.329 3.991 4.320 0.000 0.000 0.208 56 K C 1.865 178.453 176.600 -0.019 0.000 1.046 56 K CA 1.718 57.992 56.287 -0.022 0.000 0.929 56 K CB -0.599 31.877 32.500 -0.039 0.000 0.720 56 K HN 0.501 nan 8.250 nan 0.000 0.463 57 A N 2.004 124.815 122.820 -0.014 0.000 1.827 57 A HA -0.377 3.943 4.320 0.000 0.000 0.262 57 A C 1.305 178.882 177.584 -0.012 0.000 2.408 57 A CA 2.698 54.729 52.037 -0.011 0.000 0.827 57 A CB -1.174 17.823 19.000 -0.006 0.000 0.840 57 A HN 0.796 nan 8.150 nan 0.000 0.513 58 N N -2.500 116.194 118.700 -0.009 0.000 2.610 58 N HA 0.480 5.220 4.740 0.000 0.000 0.307 58 N C -0.318 175.187 175.510 -0.008 0.000 1.813 58 N CA -0.544 52.500 53.050 -0.009 0.000 0.901 58 N CB 0.942 39.425 38.487 -0.007 0.000 1.354 58 N HN 0.255 nan 8.380 nan 0.000 0.491 59 R N 0.336 120.829 120.500 -0.010 0.000 2.734 59 R HA 0.334 4.674 4.340 0.000 0.000 0.271 59 R C -0.721 175.571 176.300 -0.013 0.000 1.021 59 R CA -0.840 55.255 56.100 -0.008 0.000 0.893 59 R CB 1.631 31.929 30.300 -0.003 0.000 1.244 59 R HN 0.313 nan 8.270 nan 0.000 0.464 60 V N -0.461 119.448 119.914 -0.009 0.000 5.580 60 V HA -0.245 3.875 4.120 0.000 0.000 0.301 60 V C 0.625 176.705 176.094 -0.023 0.000 0.703 60 V CA 1.411 63.705 62.300 -0.009 0.000 1.110 60 V CB -1.855 29.968 31.823 -0.000 0.000 1.297 60 V HN 0.929 nan 8.190 nan 0.000 0.440 61 T N 3.554 118.092 114.554 -0.026 0.000 2.953 61 T HA 0.032 4.382 4.350 0.000 0.000 0.247 61 T C 1.661 176.338 174.700 -0.039 0.000 1.029 61 T CA 1.140 63.216 62.100 -0.040 0.000 1.144 61 T CB -0.089 68.754 68.868 -0.041 0.000 0.870 61 T HN 0.988 nan 8.240 nan 0.000 0.446 62 K N 1.617 122.003 120.400 -0.023 0.000 2.487 62 K HA 0.062 4.382 4.320 0.000 0.000 0.192 62 K C -1.428 175.178 176.600 0.010 0.000 1.027 62 K CA 0.400 56.678 56.287 -0.015 0.000 1.054 62 K CB -0.656 31.837 32.500 -0.011 0.000 0.824 62 K HN 0.371 nan 8.250 nan 0.000 0.510 63 P HA 0.068 nan 4.420 nan 0.000 0.260 63 P C 1.200 178.528 177.300 0.048 0.000 1.222 63 P CA 0.459 63.587 63.100 0.045 0.000 0.843 63 P CB 0.704 32.431 31.700 0.045 0.000 1.159 64 E N 2.095 122.290 120.200 -0.009 0.000 2.130 64 E HA -0.173 4.177 4.350 0.000 0.000 0.196 64 E C 1.779 178.339 176.600 -0.067 0.000 0.998 64 E CA 2.057 58.404 56.400 -0.088 0.000 0.806 64 E CB -1.027 28.607 29.700 -0.110 0.000 0.738 64 E HN 0.161 nan 8.360 nan 0.000 0.459 65 A N 0.241 123.060 122.820 -0.002 0.000 2.218 65 A HA 0.301 4.621 4.320 0.000 0.000 0.209 65 A C 1.779 179.471 177.584 0.179 0.000 1.168 65 A CA 0.391 52.466 52.037 0.063 0.000 0.804 65 A CB -0.316 18.631 19.000 -0.087 0.000 0.834 65 A HN 0.296 nan 8.150 nan 0.000 0.482 66 G N -0.904 107.984 108.800 0.146 0.000 3.197 66 G HA2 0.356 4.316 3.960 0.000 0.000 0.257 66 G HA3 0.356 4.316 3.960 0.000 0.000 0.257 66 G C 0.478 175.515 174.900 0.230 0.000 0.835 66 G CA 0.745 45.939 45.100 0.158 0.000 2.001 66 G HN 0.612 nan 8.290 nan 0.000 0.625 67 H N -0.580 118.559 119.070 0.114 0.000 1.816 67 H HA -0.123 4.433 4.556 0.000 0.000 0.117 67 H C 0.959 176.375 175.328 0.146 0.000 0.917 67 H CA -0.072 56.037 56.048 0.101 0.000 0.429 67 H CB -0.867 28.946 29.762 0.086 0.000 0.328 67 H HN 0.292 nan 8.280 nan 0.000 0.225 68 F N 3.293 123.412 119.950 0.281 0.000 2.032 68 F HA -0.104 4.423 4.527 0.000 0.000 0.297 68 F C 1.765 177.605 175.800 0.066 0.000 1.125 68 F CA 1.928 60.027 58.000 0.166 0.000 1.202 68 F CB -0.228 38.827 39.000 0.092 0.000 0.958 68 F HN 0.272 nan 8.300 nan 0.000 0.491 69 A N 1.742 124.635 122.820 0.122 0.000 3.092 69 A HA 0.124 4.444 4.320 0.000 0.000 0.278 69 A C 0.103 177.648 177.584 -0.065 0.000 1.956 69 A CA 0.063 52.086 52.037 -0.023 0.000 1.501 69 A CB -1.295 17.726 19.000 0.035 0.000 0.977 69 A HN 0.521 nan 8.150 nan 0.000 0.607 70 K N -1.454 118.867 120.400 -0.131 0.000 7.219 70 K HA -0.006 4.314 4.320 0.000 0.000 0.683 70 K C 0.227 176.691 176.600 -0.226 0.000 2.548 70 K CA 1.080 57.271 56.287 -0.160 0.000 1.868 70 K CB -0.878 31.550 32.500 -0.119 0.000 1.932 70 K HN 1.840 nan 8.250 nan 0.000 0.297 71 A N 1.567 124.162 122.820 -0.374 0.000 5.534 71 A HA 0.824 5.144 4.320 0.000 0.000 0.112 71 A C -0.297 177.014 177.584 -0.456 0.000 1.126 71 A CA 0.234 51.978 52.037 -0.488 0.000 1.849 71 A CB 0.022 18.570 19.000 -0.754 0.000 2.644 71 A HN 1.884 nan 8.150 nan 0.000 1.204 72 G N -1.818 106.680 108.800 -0.505 0.000 2.542 72 G HA2 0.572 4.532 3.960 0.000 0.000 0.391 72 G HA3 0.572 4.532 3.960 0.000 0.000 0.391 72 G C -0.261 174.737 174.900 0.164 0.000 1.551 72 G CA 0.380 45.498 45.100 0.030 0.000 0.946 72 G HN 2.185 nan 8.290 nan 0.000 0.662 73 V N -0.400 119.666 119.914 0.254 0.000 5.931 73 V HA -0.173 3.947 4.120 0.000 0.000 0.317 73 V C 0.682 176.858 176.094 0.137 0.000 0.562 73 V CA 1.262 63.645 62.300 0.139 0.000 1.035 73 V CB -1.348 30.523 31.823 0.081 0.000 1.148 73 V HN 1.469 nan 8.190 nan 0.000 0.523 74 E N 1.599 121.878 120.200 0.133 0.000 2.408 74 E HA 0.699 5.049 4.350 0.000 0.000 0.259 74 E C 0.284 176.923 176.600 0.066 0.000 1.110 74 E CA 0.721 57.188 56.400 0.111 0.000 0.929 74 E CB 1.394 31.117 29.700 0.038 0.000 0.971 74 E HN 1.371 nan 8.360 nan 0.000 0.438 75 A N 1.906 124.764 122.820 0.064 0.000 2.594 75 A HA 0.591 4.911 4.320 0.000 0.000 0.296 75 A C 0.686 178.297 177.584 0.046 0.000 1.061 75 A CA -0.256 51.810 52.037 0.050 0.000 0.689 75 A CB 0.819 19.850 19.000 0.052 0.000 1.280 75 A HN 0.798 nan 8.150 nan 0.000 0.406 76 G N 1.329 110.150 108.800 0.036 0.000 2.850 76 G HA2 -0.279 3.682 3.960 0.000 0.000 0.353 76 G HA3 -0.279 3.682 3.960 0.000 0.000 0.353 76 G C 0.604 175.526 174.900 0.038 0.000 0.983 76 G CA 1.638 46.758 45.100 0.033 0.000 0.832 76 G HN 1.196 nan 8.290 nan 0.000 0.889 77 R N -0.119 120.408 120.500 0.045 0.000 2.508 77 R HA 0.479 4.819 4.340 0.000 0.000 0.283 77 R C 0.473 176.814 176.300 0.067 0.000 1.120 77 R CA -0.029 56.102 56.100 0.050 0.000 0.958 77 R CB 1.097 31.421 30.300 0.040 0.000 1.215 77 R HN 0.899 nan 8.270 nan 0.000 0.427 78 G N 3.278 112.127 108.800 0.083 0.000 2.460 78 G HA2 0.191 4.151 3.960 0.000 0.000 0.230 78 G HA3 0.191 4.151 3.960 0.000 0.000 0.230 78 G C -0.436 174.542 174.900 0.130 0.000 1.248 78 G CA 0.071 45.238 45.100 0.112 0.000 0.863 78 G HN 0.455 nan 8.290 nan 0.000 0.549 79 L N 1.088 122.408 121.223 0.161 0.000 2.611 79 L HA 0.236 4.576 4.340 0.000 0.000 0.263 79 L C -0.469 176.555 176.870 0.257 0.000 0.969 79 L CA -0.983 53.964 54.840 0.178 0.000 0.894 79 L CB 1.237 43.363 42.059 0.112 0.000 1.229 79 L HN 0.596 nan 8.230 nan 0.000 0.416 80 W N 2.488 123.815 121.300 0.045 0.000 1.918 80 W HA 0.195 4.855 4.660 0.000 0.000 0.355 80 W C 1.140 177.704 176.519 0.074 0.000 1.368 80 W CA 0.421 57.802 57.345 0.059 0.000 1.412 80 W CB 0.450 29.960 29.460 0.084 0.000 1.309 80 W HN 0.493 nan 8.180 nan 0.000 0.667 81 E N -1.597 118.777 120.200 0.290 0.000 4.069 81 E HA 0.353 4.703 4.350 0.000 0.000 0.186 81 E C -0.384 176.455 176.600 0.398 0.000 1.219 81 E CA -0.234 56.318 56.400 0.254 0.000 0.751 81 E CB 1.068 30.841 29.700 0.123 0.000 2.924 81 E HN 0.282 nan 8.360 nan 0.000 0.552 82 F N -0.742 119.232 119.950 0.040 0.000 2.550 82 F HA 0.219 4.746 4.527 0.000 0.000 0.269 82 F C -1.083 174.727 175.800 0.016 0.000 1.288 82 F CA -0.486 57.540 58.000 0.044 0.000 1.062 82 F CB 0.419 39.484 39.000 0.109 0.000 2.161 82 F HN -0.081 nan 8.300 nan 0.000 0.183 83 R N 2.644 123.321 120.500 0.296 0.000 2.457 83 R HA 0.759 5.099 4.340 0.000 0.000 0.284 83 R C -1.510 174.690 176.300 -0.166 0.000 1.024 83 R CA -0.153 55.860 56.100 -0.144 0.000 1.025 83 R CB 0.927 31.058 30.300 -0.281 0.000 1.063 83 R HN 0.763 nan 8.270 nan 0.000 0.493 84 L N -1.011 120.034 121.223 -0.296 0.000 3.150 84 L HA 0.368 4.708 4.340 0.000 0.000 0.231 84 L C -1.523 175.289 176.870 -0.097 0.000 0.994 84 L CA -0.983 53.755 54.840 -0.169 0.000 1.050 84 L CB 0.840 42.866 42.059 -0.054 0.000 1.506 84 L HN 0.592 nan 8.230 nan 0.000 0.420 85 A N 1.767 124.549 122.820 -0.062 0.000 2.544 85 A HA 0.672 4.992 4.320 0.000 0.000 0.301 85 A C 0.086 177.673 177.584 0.005 0.000 1.368 85 A CA 0.417 52.449 52.037 -0.009 0.000 1.045 85 A CB -0.041 18.953 19.000 -0.011 0.000 1.129 85 A HN 0.786 nan 8.150 nan 0.000 0.540 86 E N 1.524 121.736 120.200 0.020 0.000 2.166 86 E HA 0.465 4.815 4.350 0.000 0.000 0.223 86 E C 0.683 177.300 176.600 0.029 0.000 1.174 86 E CA -0.088 56.326 56.400 0.024 0.000 0.901 86 E CB 0.549 30.266 29.700 0.028 0.000 1.893 86 E HN 0.672 nan 8.360 nan 0.000 0.487 87 G N 0.343 109.162 108.800 0.032 0.000 2.597 87 G HA2 0.268 4.228 3.960 0.000 0.000 0.283 87 G HA3 0.268 4.228 3.960 0.000 0.000 0.283 87 G C -0.143 174.780 174.900 0.038 0.000 1.319 87 G CA 0.863 45.985 45.100 0.037 0.000 1.054 87 G HN 0.483 nan 8.290 nan 0.000 0.583 88 E N -3.310 116.918 120.200 0.046 0.000 2.271 88 E HA 0.022 4.372 4.350 0.000 0.000 0.262 88 E C 0.037 176.673 176.600 0.061 0.000 1.352 88 E CA -0.521 55.912 56.400 0.054 0.000 0.906 88 E CB 0.177 29.937 29.700 0.100 0.000 1.492 88 E HN 0.463 nan 8.360 nan 0.000 0.429 89 E N 0.347 120.587 120.200 0.066 0.000 2.512 89 E HA -0.026 4.324 4.350 0.000 0.000 0.195 89 E C 0.295 176.945 176.600 0.084 0.000 1.083 89 E CA 0.302 56.729 56.400 0.045 0.000 0.873 89 E CB 0.101 29.816 29.700 0.025 0.000 0.897 89 E HN 0.363 nan 8.360 nan 0.000 0.514 90 F N -0.625 119.299 119.950 -0.043 0.000 2.664 90 F HA 0.121 4.648 4.527 0.000 0.000 0.303 90 F C 1.745 177.527 175.800 -0.030 0.000 1.092 90 F CA 0.623 58.601 58.000 -0.037 0.000 1.305 90 F CB 0.943 39.923 39.000 -0.034 0.000 1.054 90 F HN 0.046 nan 8.300 nan 0.000 0.565 91 T N -3.289 111.307 114.554 0.071 0.000 3.313 91 T HA 0.176 4.526 4.350 0.000 0.000 0.266 91 T C 0.869 175.563 174.700 -0.009 0.000 0.987 91 T CA 1.094 63.213 62.100 0.032 0.000 1.086 91 T CB -0.047 68.854 68.868 0.055 0.000 1.159 91 T HN -0.068 nan 8.240 nan 0.000 0.450 92 V N -0.892 119.016 119.914 -0.009 0.000 3.079 92 V HA 0.465 4.585 4.120 0.000 0.000 0.231 92 V C 0.801 176.880 176.094 -0.026 0.000 1.692 92 V CA 1.018 63.304 62.300 -0.023 0.000 1.037 92 V CB 0.268 32.082 31.823 -0.016 0.000 1.015 92 V HN 1.150 nan 8.190 nan 0.000 0.431 93 G N 1.771 110.562 108.800 -0.015 0.000 2.248 93 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 93 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 93 G C -0.183 174.708 174.900 -0.015 0.000 1.085 93 G CA 0.948 46.035 45.100 -0.021 0.000 0.845 93 G HN 1.250 nan 8.290 nan 0.000 0.494 94 Q N -0.536 119.262 119.800 -0.004 0.000 2.429 94 Q HA 0.540 4.880 4.340 0.000 0.000 0.247 94 Q C -0.883 175.125 176.000 0.013 0.000 0.915 94 Q CA -0.096 55.709 55.803 0.004 0.000 0.971 94 Q CB 1.350 30.088 28.738 0.001 0.000 1.468 94 Q HN 0.842 nan 8.270 nan 0.000 0.439 95 S N 5.521 121.234 115.700 0.023 0.000 2.498 95 S HA 0.510 4.980 4.470 0.000 0.000 0.324 95 S C 0.265 174.891 174.600 0.043 0.000 1.071 95 S CA -0.567 57.654 58.200 0.035 0.000 1.113 95 S CB 0.173 63.402 63.200 0.049 0.000 0.976 95 S HN 0.640 nan 8.310 nan 0.000 0.462 96 I N 3.339 123.928 120.570 0.032 0.000 3.632 96 I HA -0.065 4.105 4.170 0.000 0.000 0.263 96 I C 1.888 178.048 176.117 0.071 0.000 1.338 96 I CA 0.338 61.658 61.300 0.033 0.000 1.266 96 I CB 0.150 38.152 38.000 0.003 0.000 1.369 96 I HN 0.736 nan 8.210 nan 0.000 0.650 97 S N 1.049 116.795 115.700 0.077 0.000 2.503 97 S HA 0.150 4.620 4.470 0.000 0.000 0.217 97 S C 0.096 174.851 174.600 0.258 0.000 0.999 97 S CA 0.319 58.598 58.200 0.132 0.000 0.914 97 S CB 0.158 63.413 63.200 0.092 0.000 0.782 97 S HN 0.542 nan 8.310 nan 0.000 0.520 98 V N 1.745 121.741 119.914 0.137 0.000 2.850 98 V HA 0.328 4.448 4.120 0.000 0.000 0.276 98 V C -0.501 175.365 176.094 -0.380 0.000 1.467 98 V CA -0.252 62.033 62.300 -0.026 0.000 0.926 98 V CB 1.276 33.257 31.823 0.263 0.000 1.131 98 V HN 0.442 nan 8.190 nan 0.000 0.453 99 E N 5.805 125.539 120.200 -0.776 0.000 2.538 99 E HA 0.197 4.547 4.350 0.000 0.000 0.188 99 E C 0.519 176.854 176.600 -0.441 0.000 1.014 99 E CA 0.339 56.465 56.400 -0.458 0.000 1.140 99 E CB 0.844 30.368 29.700 -0.293 0.000 1.262 99 E HN 0.567 nan 8.360 nan 0.000 0.488 100 L N 1.212 122.117 121.223 -0.531 0.000 3.393 100 L HA 0.288 4.628 4.340 0.000 0.000 0.319 100 L C -0.930 175.840 176.870 -0.166 0.000 1.309 100 L CA -0.469 54.209 54.840 -0.271 0.000 0.962 100 L CB 0.391 42.365 42.059 -0.142 0.000 1.391 100 L HN 0.170 nan 8.230 nan 0.000 0.607 101 F N -0.087 119.863 119.950 0.001 0.000 2.395 101 F HA 0.809 5.336 4.527 0.000 0.000 0.347 101 F C 1.193 176.994 175.800 0.001 0.000 1.157 101 F CA -0.523 57.477 58.000 0.001 0.000 1.272 101 F CB -0.684 38.317 39.000 0.002 0.000 1.607 101 F HN 0.174 nan 8.300 nan 0.000 0.571 102 A N 1.505 124.429 122.820 0.175 0.000 5.627 102 A HA -0.317 4.003 4.320 0.000 0.000 0.369 102 A C 0.810 178.481 177.584 0.144 0.000 1.714 102 A CA 2.084 54.193 52.037 0.119 0.000 0.923 102 A CB -1.424 17.631 19.000 0.092 0.000 1.418 102 A HN 0.759 nan 8.150 nan 0.000 0.451 103 D N -4.804 115.659 120.400 0.106 0.000 2.203 103 D HA 0.079 4.719 4.640 0.000 0.000 0.086 103 D C 0.282 176.618 176.300 0.060 0.000 1.493 103 D CA 0.665 54.722 54.000 0.096 0.000 1.159 103 D CB -0.303 40.541 40.800 0.073 0.000 2.735 103 D HN 0.667 nan 8.370 nan 0.000 0.214 104 V N 3.848 123.788 119.914 0.045 0.000 1.983 104 V HA 0.097 4.217 4.120 0.000 0.000 0.237 104 V C 0.496 176.606 176.094 0.026 0.000 1.601 104 V CA 0.855 63.174 62.300 0.032 0.000 1.566 104 V CB -1.227 30.614 31.823 0.029 0.000 1.557 104 V HN 0.075 nan 8.190 nan 0.000 0.500 105 K N 1.536 121.950 120.400 0.023 0.000 2.400 105 K HA 0.648 4.968 4.320 0.000 0.000 0.249 105 K C -0.184 176.417 176.600 0.000 0.000 1.069 105 K CA -1.143 55.152 56.287 0.014 0.000 0.965 105 K CB 1.085 33.594 32.500 0.015 0.000 1.365 105 K HN -0.054 nan 8.250 nan 0.000 0.539 106 K N 1.968 122.363 120.400 -0.008 0.000 2.526 106 K HA 0.187 4.507 4.320 0.000 0.000 0.214 106 K C -0.396 176.187 176.600 -0.028 0.000 1.088 106 K CA -0.265 56.013 56.287 -0.015 0.000 1.058 106 K CB 0.725 33.217 32.500 -0.013 0.000 1.653 106 K HN 0.427 nan 8.250 nan 0.000 0.521 107 V N 1.509 121.401 119.914 -0.037 0.000 3.441 107 V HA 0.145 4.265 4.120 0.000 0.000 0.300 107 V C -0.734 175.336 176.094 -0.039 0.000 1.091 107 V CA 0.200 62.469 62.300 -0.052 0.000 1.099 107 V CB 0.806 32.590 31.823 -0.064 0.000 1.138 107 V HN 0.859 nan 8.190 nan 0.000 0.471 108 D N 1.622 121.997 120.400 -0.041 0.000 2.688 108 D HA 0.430 5.070 4.640 0.000 0.000 0.210 108 D C -0.547 175.735 176.300 -0.030 0.000 1.333 108 D CA -0.615 53.366 54.000 -0.032 0.000 0.920 108 D CB 1.073 41.855 40.800 -0.030 0.000 1.554 108 D HN 0.465 nan 8.370 nan 0.000 0.579 109 V N 1.530 121.429 119.914 -0.025 0.000 3.976 109 V HA 0.403 4.523 4.120 0.000 0.000 0.288 109 V C 0.563 176.645 176.094 -0.019 0.000 1.047 109 V CA -0.044 62.243 62.300 -0.021 0.000 1.072 109 V CB 0.491 32.304 31.823 -0.016 0.000 1.191 109 V HN 0.875 nan 8.190 nan 0.000 0.464 110 T N 0.340 114.885 114.554 -0.015 0.000 3.867 110 T HA 0.492 4.842 4.350 0.000 0.000 0.308 110 T C -0.001 174.693 174.700 -0.010 0.000 0.716 110 T CA 0.117 62.208 62.100 -0.014 0.000 1.031 110 T CB 0.566 69.428 68.868 -0.011 0.000 1.062 110 T HN 1.172 nan 8.240 nan 0.000 0.482 111 G N 1.228 110.021 108.800 -0.012 0.000 2.671 111 G HA2 0.764 4.724 3.960 0.000 0.000 0.275 111 G HA3 0.764 4.724 3.960 0.000 0.000 0.275 111 G C -0.298 174.595 174.900 -0.011 0.000 1.368 111 G CA -0.704 44.391 45.100 -0.009 0.000 1.044 111 G HN 0.635 nan 8.290 nan 0.000 0.543 112 T N -2.313 112.235 114.554 -0.010 0.000 2.833 112 T HA 0.533 4.883 4.350 0.000 0.000 0.297 112 T C 0.273 174.966 174.700 -0.012 0.000 1.015 112 T CA -0.260 61.833 62.100 -0.012 0.000 0.963 112 T CB 1.135 69.997 68.868 -0.009 0.000 0.955 112 T HN 0.736 nan 8.240 nan 0.000 0.449 113 S N 3.047 118.738 115.700 -0.016 0.000 2.574 113 S HA -0.015 4.455 4.470 0.000 0.000 0.302 113 S C 0.503 175.097 174.600 -0.010 0.000 1.270 113 S CA 0.109 58.301 58.200 -0.015 0.000 1.040 113 S CB -0.130 63.057 63.200 -0.021 0.000 0.767 113 S HN 0.722 nan 8.310 nan 0.000 0.494 114 K N 2.350 122.746 120.400 -0.006 0.000 2.355 114 K HA 0.236 4.556 4.320 0.000 0.000 0.270 114 K C 0.761 177.360 176.600 -0.001 0.000 1.003 114 K CA 0.329 56.615 56.287 -0.002 0.000 0.957 114 K CB 0.286 32.787 32.500 0.002 0.000 0.939 114 K HN 0.724 nan 8.250 nan 0.000 0.482 115 G N 2.719 111.520 108.800 0.002 0.000 2.439 115 G HA2 -0.017 3.943 3.960 0.000 0.000 0.298 115 G HA3 -0.017 3.943 3.960 0.000 0.000 0.298 115 G C 0.557 175.463 174.900 0.009 0.000 1.044 115 G CA -0.361 44.741 45.100 0.003 0.000 1.168 115 G HN 0.505 nan 8.290 nan 0.000 0.433 116 K N 2.100 122.504 120.400 0.007 0.000 2.296 116 K HA 0.116 4.436 4.320 0.000 0.000 0.200 116 K C 1.652 178.271 176.600 0.032 0.000 1.048 116 K CA 0.706 57.003 56.287 0.017 0.000 0.966 116 K CB -0.005 32.502 32.500 0.012 0.000 0.754 116 K HN 0.907 nan 8.250 nan 0.000 0.466 117 G N 1.494 110.312 108.800 0.030 0.000 2.615 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 117 G C -0.705 174.242 174.900 0.078 0.000 1.339 117 G CA -0.504 44.635 45.100 0.065 0.000 0.884 117 G HN 0.182 nan 8.290 nan 0.000 0.559 118 F N 1.918 121.874 119.950 0.011 0.000 2.495 118 F HA 0.519 5.046 4.527 0.000 0.000 0.365 118 F C 0.969 176.780 175.800 0.018 0.000 1.090 118 F CA 0.886 58.895 58.000 0.014 0.000 1.235 118 F CB 0.786 39.794 39.000 0.012 0.000 1.119 118 F HN 0.952 nan 8.300 nan 0.000 0.562 119 A N 4.267 127.186 122.820 0.165 0.000 2.365 119 A HA 0.703 5.023 4.320 0.000 0.000 0.318 119 A C -0.043 177.670 177.584 0.215 0.000 1.091 119 A CA -0.184 51.950 52.037 0.161 0.000 0.763 119 A CB 0.849 19.886 19.000 0.062 0.000 1.248 119 A HN 0.941 nan 8.150 nan 0.000 0.442 120 G N -0.523 108.382 108.800 0.174 0.000 2.588 120 G HA2 0.361 4.321 3.960 0.000 0.000 0.278 120 G HA3 0.361 4.321 3.960 0.000 0.000 0.278 120 G C 0.991 175.968 174.900 0.128 0.000 1.307 120 G CA 0.630 45.822 45.100 0.152 0.000 1.016 120 G HN 0.901 nan 8.290 nan 0.000 0.503 121 T N -1.127 113.497 114.554 0.116 0.000 3.007 121 T HA -0.117 4.233 4.350 0.000 0.000 0.270 121 T C 2.138 176.913 174.700 0.126 0.000 1.107 121 T CA 1.279 63.450 62.100 0.117 0.000 1.118 121 T CB -0.279 68.642 68.868 0.089 0.000 0.889 121 T HN 0.194 nan 8.240 nan 0.000 0.506 122 V N 0.584 120.562 119.914 0.107 0.000 3.444 122 V HA 0.112 4.232 4.120 0.000 0.000 0.271 122 V C 1.719 177.884 176.094 0.118 0.000 1.188 122 V CA 1.001 63.361 62.300 0.101 0.000 1.168 122 V CB -0.849 31.005 31.823 0.051 0.000 0.810 122 V HN 0.507 nan 8.190 nan 0.000 0.500 123 K N -0.667 119.812 120.400 0.131 0.000 2.755 123 K HA 0.275 4.595 4.320 0.000 0.000 0.214 123 K C 1.911 178.596 176.600 0.141 0.000 1.572 123 K CA -0.536 55.826 56.287 0.124 0.000 1.020 123 K CB 0.032 32.583 32.500 0.086 0.000 1.905 123 K HN -0.035 nan 8.250 nan 0.000 0.467 124 R N 0.350 120.919 120.500 0.115 0.000 2.244 124 R HA -0.157 4.183 4.340 0.000 0.000 0.252 124 R C 0.076 176.494 176.300 0.195 0.000 1.177 124 R CA 1.163 57.323 56.100 0.099 0.000 1.004 124 R CB 0.009 30.347 30.300 0.063 0.000 0.873 124 R HN 0.276 nan 8.270 nan 0.000 0.469 125 W N 1.508 122.826 121.300 0.030 0.000 2.740 125 W HA 0.285 4.945 4.660 0.000 0.000 0.316 125 W C -1.068 175.493 176.519 0.070 0.000 1.020 125 W CA -1.949 55.416 57.345 0.032 0.000 1.278 125 W CB 0.109 29.584 29.460 0.024 0.000 1.224 125 W HN -0.205 nan 8.180 nan 0.000 0.393 126 N N 3.007 122.035 118.700 0.547 0.000 2.329 126 N HA 0.095 4.835 4.740 0.000 0.000 0.237 126 N C -0.711 175.056 175.510 0.428 0.000 1.258 126 N CA 1.329 54.619 53.050 0.400 0.000 0.866 126 N CB 0.071 38.768 38.487 0.349 0.000 1.102 126 N HN 0.309 nan 8.380 nan 0.000 0.440 127 F N -0.002 119.986 119.950 0.063 0.000 2.165 127 F HA -0.078 4.449 4.527 0.000 0.000 0.529 127 F C 0.143 175.937 175.800 -0.011 0.000 1.298 127 F CA 0.008 58.017 58.000 0.014 0.000 1.694 127 F CB -0.606 38.381 39.000 -0.021 0.000 2.714 127 F HN 0.549 nan 8.300 nan 0.000 0.723 128 R N 1.483 122.014 120.500 0.051 0.000 2.824 128 R HA 0.619 4.959 4.340 0.000 0.000 0.267 128 R C -0.540 175.826 176.300 0.111 0.000 1.035 128 R CA 0.346 56.471 56.100 0.042 0.000 0.887 128 R CB 1.810 32.144 30.300 0.057 0.000 1.262 128 R HN 0.732 nan 8.270 nan 0.000 0.487 129 T N -1.340 113.145 114.554 -0.116 0.000 2.541 129 T HA 0.631 4.981 4.350 0.000 0.000 0.222 129 T C 0.237 174.489 174.700 -0.745 0.000 0.819 129 T CA 0.166 61.855 62.100 -0.684 0.000 1.203 129 T CB 1.177 69.790 68.868 -0.425 0.000 1.640 129 T HN 0.645 nan 8.240 nan 0.000 0.507 130 Q N -0.283 119.157 119.800 -0.600 0.000 0.932 130 Q HA -0.030 4.310 4.340 0.000 0.000 0.262 130 Q C -1.846 173.973 176.000 -0.301 0.000 1.063 130 Q CA 1.081 56.680 55.803 -0.341 0.000 0.708 130 Q CB -1.513 27.108 28.738 -0.194 0.000 4.303 130 Q HN 1.066 nan 8.270 nan 0.000 0.368 131 D N -1.168 119.147 120.400 -0.141 0.000 2.653 131 D HA 0.584 5.224 4.640 0.000 0.000 0.258 131 D C -1.291 174.999 176.300 -0.018 0.000 1.252 131 D CA 0.061 54.051 54.000 -0.016 0.000 0.777 131 D CB 1.288 42.082 40.800 -0.010 0.000 1.339 131 D HN 0.717 nan 8.370 nan 0.000 0.422 132 A N -0.355 122.482 122.820 0.027 0.000 2.795 132 A HA 0.495 4.816 4.320 0.000 0.000 0.282 132 A C 0.363 177.952 177.584 0.009 0.000 0.964 132 A CA 0.255 52.296 52.037 0.006 0.000 1.045 132 A CB 0.265 19.277 19.000 0.019 0.000 1.174 132 A HN 0.574 nan 8.150 nan 0.000 0.493 133 T N -2.339 112.222 114.554 0.011 0.000 3.491 133 T HA 0.047 4.397 4.350 0.000 0.000 0.284 133 T C 1.289 176.032 174.700 0.071 0.000 0.905 133 T CA 0.884 63.006 62.100 0.037 0.000 1.017 133 T CB -0.337 68.560 68.868 0.048 0.000 1.202 133 T HN 0.685 nan 8.240 nan 0.000 0.518 134 H N -0.361 118.714 119.070 0.007 0.000 2.595 134 H HA 0.384 4.940 4.556 0.000 0.000 0.265 134 H C 1.513 176.839 175.328 -0.002 0.000 0.953 134 H CA 0.977 57.025 56.048 0.000 0.000 1.197 134 H CB 0.296 30.057 29.762 -0.003 0.000 1.438 134 H HN 0.427 nan 8.280 nan 0.000 0.531 135 G N 0.633 109.224 108.800 -0.349 0.000 2.728 135 G HA2 -0.063 3.897 3.960 0.000 0.000 0.223 135 G HA3 -0.063 3.897 3.960 0.000 0.000 0.223 135 G C 0.528 175.338 174.900 -0.149 0.000 1.379 135 G CA 0.394 45.275 45.100 -0.366 0.000 0.870 135 G HN 0.412 nan 8.290 nan 0.000 0.591 136 N N -0.057 118.588 118.700 -0.092 0.000 2.866 136 N HA -0.280 4.460 4.740 0.000 0.000 0.228 136 N C 1.821 177.305 175.510 -0.044 0.000 0.811 136 N CA 2.097 55.119 53.050 -0.047 0.000 1.212 136 N CB -1.251 37.219 38.487 -0.028 0.000 0.982 136 N HN 0.459 nan 8.380 nan 0.000 0.623 137 S N -0.439 115.225 115.700 -0.059 0.000 2.395 137 S HA 0.085 4.555 4.470 0.000 0.000 0.225 137 S C 1.801 176.371 174.600 -0.050 0.000 1.027 137 S CA 1.153 59.324 58.200 -0.048 0.000 0.965 137 S CB -0.284 62.886 63.200 -0.050 0.000 0.812 137 S HN 0.503 nan 8.310 nan 0.000 0.482 138 L N -0.676 120.502 121.223 -0.073 0.000 2.129 138 L HA 0.438 4.778 4.340 0.000 0.000 0.200 138 L C 1.488 178.336 176.870 -0.038 0.000 1.159 138 L CA 0.499 55.299 54.840 -0.067 0.000 0.795 138 L CB -1.153 40.840 42.059 -0.110 0.000 0.951 138 L HN 0.381 nan 8.230 nan 0.000 0.463 139 S N -2.337 113.342 115.700 -0.034 0.000 2.464 139 S HA -0.174 4.296 4.470 0.000 0.000 0.261 139 S C 0.586 175.239 174.600 0.089 0.000 1.434 139 S CA 1.007 59.213 58.200 0.010 0.000 1.044 139 S CB -1.465 61.736 63.200 0.002 0.000 1.328 139 S HN 0.922 nan 8.310 nan 0.000 0.717 140 H N 0.385 119.427 119.070 -0.046 0.000 5.009 140 H HA -0.288 4.268 4.556 0.000 0.000 0.059 140 H C 1.164 176.478 175.328 -0.023 0.000 0.567 140 H CA 2.354 58.380 56.048 -0.037 0.000 0.993 140 H CB -0.880 28.861 29.762 -0.035 0.000 0.557 140 H HN 0.477 nan 8.280 nan 0.000 0.791 141 R N 1.745 122.336 120.500 0.153 0.000 2.328 141 R HA 0.101 4.441 4.340 0.000 0.000 0.200 141 R C 0.178 176.519 176.300 0.067 0.000 0.983 141 R CA 0.629 56.774 56.100 0.076 0.000 1.062 141 R CB 0.088 30.399 30.300 0.019 0.000 0.956 141 R HN 0.125 nan 8.270 nan 0.000 0.479 142 V N 2.345 122.298 119.914 0.065 0.000 2.726 142 V HA -0.071 4.049 4.120 0.000 0.000 0.304 142 V C -1.365 174.754 176.094 0.042 0.000 1.115 142 V CA -0.559 61.763 62.300 0.037 0.000 1.264 142 V CB 0.013 31.846 31.823 0.016 0.000 0.867 142 V HN 0.038 nan 8.190 nan 0.000 0.498 143 P HA -0.103 nan 4.420 nan 0.000 0.245 143 P C 1.367 178.690 177.300 0.037 0.000 1.203 143 P CA 1.735 64.862 63.100 0.046 0.000 0.754 143 P CB -0.398 31.326 31.700 0.040 0.000 0.896 144 G N -1.364 107.451 108.800 0.025 0.000 2.779 144 G HA2 -0.338 3.622 3.960 0.000 0.000 0.230 144 G HA3 -0.338 3.622 3.960 0.000 0.000 0.230 144 G C 0.339 175.242 174.900 0.005 0.000 1.243 144 G CA 0.337 45.442 45.100 0.007 0.000 0.769 144 G HN 0.343 nan 8.290 nan 0.000 0.516 145 S N -0.598 115.110 115.700 0.015 0.000 3.783 145 S HA 0.134 4.604 4.470 0.000 0.000 0.497 145 S C 0.134 174.738 174.600 0.007 0.000 0.804 145 S CA 1.628 59.835 58.200 0.011 0.000 1.361 145 S CB -1.975 61.227 63.200 0.004 0.000 0.873 145 S HN 2.476 nan 8.310 nan 0.000 0.671 146 I N -3.806 116.772 120.570 0.014 0.000 2.069 146 I HA 0.846 5.016 4.170 0.000 0.000 0.313 146 I C 0.929 177.060 176.117 0.023 0.000 2.691 146 I CA -0.079 61.228 61.300 0.013 0.000 1.021 146 I CB -0.326 37.680 38.000 0.010 0.000 2.005 146 I HN 0.979 nan 8.210 nan 0.000 0.638 147 G N -1.550 107.267 108.800 0.027 0.000 4.432 147 G HA2 0.255 4.215 3.960 0.000 0.000 0.158 147 G HA3 0.255 4.215 3.960 0.000 0.000 0.158 147 G C 0.256 175.177 174.900 0.035 0.000 1.637 147 G CA 0.755 45.880 45.100 0.041 0.000 0.900 147 G HN 0.705 nan 8.290 nan 0.000 0.292 148 Q N -1.058 118.741 119.800 -0.002 0.000 1.835 148 Q HA 0.197 4.537 4.340 0.000 0.000 0.148 148 Q C -0.059 175.933 176.000 -0.014 0.000 0.545 148 Q CA 0.633 56.431 55.803 -0.009 0.000 0.840 148 Q CB 0.494 29.196 28.738 -0.060 0.000 0.985 148 Q HN 0.639 nan 8.270 nan 0.000 0.258 149 N N 1.245 119.928 118.700 -0.029 0.000 4.145 149 N HA -0.205 4.535 4.740 0.000 0.000 0.312 149 N C 0.167 175.664 175.510 -0.022 0.000 2.209 149 N CA 0.980 54.016 53.050 -0.023 0.000 2.838 149 N CB -0.097 38.381 38.487 -0.014 0.000 0.342 149 N HN 0.487 nan 8.380 nan 0.000 0.637 150 Q N -1.809 117.977 119.800 -0.024 0.000 2.151 150 Q HA -0.367 3.973 4.340 0.000 0.000 0.161 150 Q C 0.169 176.155 176.000 -0.023 0.000 0.610 150 Q CA 2.211 58.002 55.803 -0.021 0.000 1.451 150 Q CB -2.381 26.349 28.738 -0.013 0.000 1.538 150 Q HN 1.059 nan 8.270 nan 0.000 0.864 151 T N -0.074 114.463 114.554 -0.027 0.000 2.802 151 T HA 0.395 4.745 4.350 0.000 0.000 0.305 151 T C -2.088 172.585 174.700 -0.045 0.000 1.053 151 T CA -0.651 61.433 62.100 -0.027 0.000 1.058 151 T CB 0.556 69.409 68.868 -0.024 0.000 0.988 151 T HN 0.069 nan 8.240 nan 0.000 0.539 152 P HA 0.155 nan 4.420 nan 0.000 0.180 152 P C 0.286 177.515 177.300 -0.119 0.000 1.169 152 P CA 0.406 63.475 63.100 -0.052 0.000 1.228 152 P CB -0.871 30.818 31.700 -0.019 0.000 1.668 153 G N 1.221 109.941 108.800 -0.134 0.000 2.488 153 G HA2 0.516 4.476 3.960 0.000 0.000 0.318 153 G HA3 0.516 4.476 3.960 0.000 0.000 0.318 153 G C 0.313 175.072 174.900 -0.235 0.000 1.188 153 G CA -0.421 44.554 45.100 -0.208 0.000 0.944 153 G HN 0.344 nan 8.290 nan 0.000 0.495 154 K N -1.142 119.077 120.400 -0.302 0.000 2.014 154 K HA 0.055 4.375 4.320 0.000 0.000 0.138 154 K C 0.779 177.252 176.600 -0.211 0.000 2.057 154 K CA 0.713 56.847 56.287 -0.256 0.000 1.047 154 K CB 0.097 32.412 32.500 -0.309 0.000 2.102 154 K HN 1.160 nan 8.250 nan 0.000 0.436 155 V N 0.297 120.058 119.914 -0.254 0.000 0.378 155 V HA -0.285 3.835 4.120 0.000 0.000 0.091 155 V C -0.295 175.820 176.094 0.035 0.000 2.785 155 V CA 2.376 64.620 62.300 -0.094 0.000 3.834 155 V CB -1.172 30.640 31.823 -0.018 0.000 1.090 155 V HN 0.498 nan 8.190 nan 0.000 1.145 156 F N -0.377 119.584 119.950 0.018 0.000 2.183 156 F HA -0.030 4.497 4.527 0.000 0.000 0.318 156 F C -0.017 175.796 175.800 0.022 0.000 1.285 156 F CA 0.982 58.994 58.000 0.019 0.000 0.912 156 F CB -0.578 38.435 39.000 0.022 0.000 4.135 156 F HN 0.376 nan 8.300 nan 0.000 0.137 157 K N 1.445 122.004 120.400 0.265 0.000 2.263 157 K HA 0.587 4.907 4.320 0.000 0.000 0.272 157 K C 0.503 177.163 176.600 0.100 0.000 1.033 157 K CA 0.555 56.924 56.287 0.138 0.000 0.884 157 K CB 0.980 33.536 32.500 0.094 0.000 1.107 157 K HN 1.061 nan 8.250 nan 0.000 0.460 158 G N 2.365 111.221 108.800 0.093 0.000 2.217 158 G HA2 -0.081 3.879 3.960 0.000 0.000 0.126 158 G HA3 -0.081 3.879 3.960 0.000 0.000 0.126 158 G C -1.229 173.737 174.900 0.110 0.000 1.293 158 G CA -0.822 44.327 45.100 0.081 0.000 1.219 158 G HN 0.430 nan 8.290 nan 0.000 0.477 159 K N 0.037 120.521 120.400 0.141 0.000 4.854 159 K HA -0.141 4.179 4.320 0.000 0.000 0.338 159 K C 0.236 176.932 176.600 0.161 0.000 1.013 159 K CA 0.992 57.374 56.287 0.158 0.000 1.072 159 K CB -0.691 31.890 32.500 0.136 0.000 1.642 159 K HN 0.937 nan 8.250 nan 0.000 0.426 160 K N 2.677 123.219 120.400 0.236 0.000 2.196 160 K HA -0.074 4.246 4.320 0.000 0.000 0.254 160 K C 0.754 177.446 176.600 0.153 0.000 1.303 160 K CA 0.828 57.244 56.287 0.215 0.000 1.306 160 K CB 0.065 32.790 32.500 0.375 0.000 0.803 160 K HN 0.257 nan 8.250 nan 0.000 0.469 161 M N 2.360 122.022 119.600 0.103 0.000 2.369 161 M HA 0.278 4.758 4.480 0.000 0.000 0.291 161 M C 0.354 176.704 176.300 0.083 0.000 1.178 161 M CA -0.845 54.510 55.300 0.092 0.000 0.996 161 M CB 1.286 33.933 32.600 0.080 0.000 1.472 161 M HN 0.578 nan 8.290 nan 0.000 0.496 162 A N 1.598 124.489 122.820 0.117 0.000 2.509 162 A HA 0.371 4.691 4.320 0.000 0.000 0.282 162 A C 0.356 177.978 177.584 0.063 0.000 1.159 162 A CA 0.459 52.605 52.037 0.180 0.000 0.863 162 A CB -1.581 17.591 19.000 0.287 0.000 1.029 162 A HN 0.881 nan 8.150 nan 0.000 0.542 163 G N 0.977 109.694 108.800 -0.139 0.000 2.568 163 G HA2 0.533 4.493 3.960 0.000 0.000 0.313 163 G HA3 0.533 4.493 3.960 0.000 0.000 0.313 163 G C -0.500 173.943 174.900 -0.761 0.000 1.227 163 G CA -0.632 44.229 45.100 -0.399 0.000 0.979 163 G HN 0.831 nan 8.290 nan 0.000 0.486 164 Q N 0.380 119.748 119.800 -0.720 0.000 2.274 164 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 164 Q C 0.191 176.046 176.000 -0.241 0.000 0.927 164 Q CA -0.674 54.803 55.803 -0.544 0.000 0.939 164 Q CB 0.818 29.316 28.738 -0.400 0.000 1.201 164 Q HN 0.329 nan 8.270 nan 0.000 0.426 165 M N 1.684 121.193 119.600 -0.151 0.000 2.088 165 M HA 0.575 5.055 4.480 0.000 0.000 0.197 165 M C 0.875 177.143 176.300 -0.054 0.000 1.105 165 M CA 0.866 56.119 55.300 -0.078 0.000 1.275 165 M CB 0.140 32.718 32.600 -0.038 0.000 1.111 165 M HN 0.974 nan 8.290 nan 0.000 0.664 166 G N 0.205 108.985 108.800 -0.032 0.000 2.113 166 G HA2 -0.103 3.857 3.960 0.000 0.000 0.082 166 G HA3 -0.103 3.857 3.960 0.000 0.000 0.082 166 G C -1.643 173.244 174.900 -0.021 0.000 1.155 166 G CA -0.334 44.753 45.100 -0.021 0.000 1.241 166 G HN 0.737 nan 8.290 nan 0.000 0.453 167 N N 1.770 120.457 118.700 -0.023 0.000 2.533 167 N HA 0.519 5.259 4.740 0.000 0.000 0.289 167 N C -0.989 174.505 175.510 -0.026 0.000 1.103 167 N CA -0.607 52.430 53.050 -0.021 0.000 0.877 167 N CB 2.044 40.522 38.487 -0.014 0.000 1.419 167 N HN 0.890 nan 8.380 nan 0.000 0.517 168 E N 0.793 120.975 120.200 -0.030 0.000 2.277 168 E HA 0.488 4.838 4.350 0.000 0.000 0.266 168 E C -0.605 175.977 176.600 -0.030 0.000 0.901 168 E CA -0.999 55.382 56.400 -0.033 0.000 0.782 168 E CB 2.062 31.738 29.700 -0.040 0.000 1.228 168 E HN 0.321 nan 8.360 nan 0.000 0.424 169 R N 0.376 120.859 120.500 -0.029 0.000 2.756 169 R HA 0.115 4.455 4.340 0.000 0.000 0.264 169 R C 0.400 176.681 176.300 -0.031 0.000 1.026 169 R CA 0.189 56.273 56.100 -0.027 0.000 1.121 169 R CB 0.664 30.948 30.300 -0.026 0.000 0.999 169 R HN 0.446 nan 8.270 nan 0.000 0.449 170 V N 0.027 119.924 119.914 -0.028 0.000 3.671 170 V HA 0.102 4.222 4.120 0.000 0.000 0.202 170 V C -0.191 175.884 176.094 -0.031 0.000 1.188 170 V CA 0.254 62.535 62.300 -0.031 0.000 1.325 170 V CB 0.327 32.134 31.823 -0.027 0.000 1.470 170 V HN 0.999 nan 8.190 nan 0.000 0.520 171 T N 0.047 114.585 114.554 -0.026 0.000 0.550 171 T HA -0.126 4.224 4.350 0.000 0.000 0.773 171 T C 0.206 174.889 174.700 -0.028 0.000 0.992 171 T CA 0.404 62.488 62.100 -0.027 0.000 4.071 171 T CB -0.439 68.412 68.868 -0.029 0.000 2.300 171 T HN 0.181 nan 8.240 nan 0.000 0.397 172 V N 3.058 122.957 119.914 -0.026 0.000 3.174 172 V HA 0.161 4.281 4.120 0.000 0.000 0.254 172 V C 1.071 177.149 176.094 -0.026 0.000 1.120 172 V CA 1.538 63.823 62.300 -0.025 0.000 1.114 172 V CB -0.379 31.432 31.823 -0.021 0.000 0.756 172 V HN 1.099 nan 8.190 nan 0.000 0.467 173 Q N 1.144 120.928 119.800 -0.027 0.000 3.072 173 Q HA -0.220 4.120 4.340 0.000 0.000 0.063 173 Q C 0.021 176.006 176.000 -0.025 0.000 1.624 173 Q CA 0.623 56.409 55.803 -0.028 0.000 0.332 173 Q CB -0.667 28.053 28.738 -0.030 0.000 0.594 173 Q HN 0.900 nan 8.270 nan 0.000 0.321 174 S N 2.278 117.964 115.700 -0.024 0.000 3.339 174 S HA -0.076 4.394 4.470 0.000 0.000 0.856 174 S C -0.870 173.719 174.600 -0.018 0.000 1.139 174 S CA 0.576 58.764 58.200 -0.020 0.000 1.044 174 S CB -0.221 62.968 63.200 -0.018 0.000 0.721 174 S HN 1.513 nan 8.310 nan 0.000 0.267 175 L N 3.158 124.372 121.223 -0.015 0.000 4.631 175 L HA 0.176 4.516 4.340 0.000 0.000 0.251 175 L C -1.169 175.696 176.870 -0.009 0.000 1.055 175 L CA -0.839 53.994 54.840 -0.012 0.000 1.047 175 L CB 0.966 43.017 42.059 -0.014 0.000 1.795 175 L HN 0.860 nan 8.230 nan 0.000 0.467 176 D N 2.524 122.922 120.400 -0.003 0.000 2.382 176 D HA 0.352 4.992 4.640 0.000 0.000 0.240 176 D C -0.112 176.190 176.300 0.003 0.000 1.146 176 D CA 0.122 54.124 54.000 0.002 0.000 0.897 176 D CB 2.073 42.877 40.800 0.007 0.000 1.197 176 D HN 0.206 nan 8.370 nan 0.000 0.432 177 V N 1.274 121.192 119.914 0.007 0.000 2.540 177 V HA 0.449 4.569 4.120 0.000 0.000 0.302 177 V C 0.368 176.473 176.094 0.019 0.000 1.035 177 V CA -0.567 61.738 62.300 0.010 0.000 0.873 177 V CB 1.446 33.273 31.823 0.006 0.000 0.992 177 V HN 0.435 nan 8.190 nan 0.000 0.428 178 V N 5.174 125.100 119.914 0.020 0.000 4.182 178 V HA 0.596 4.716 4.120 0.000 0.000 0.169 178 V C 1.297 177.405 176.094 0.024 0.000 1.250 178 V CA -0.422 61.893 62.300 0.024 0.000 1.451 178 V CB -0.716 31.122 31.823 0.025 0.000 1.621 178 V HN 0.869 nan 8.190 nan 0.000 0.423 179 R N 1.056 121.568 120.500 0.020 0.000 3.127 179 R HA 0.254 4.594 4.340 0.000 0.000 0.290 179 R C 0.493 176.809 176.300 0.027 0.000 1.089 179 R CA 1.031 57.141 56.100 0.018 0.000 1.188 179 R CB -0.158 30.148 30.300 0.010 0.000 1.175 179 R HN 1.163 nan 8.270 nan 0.000 0.550 180 V N -3.919 116.012 119.914 0.028 0.000 3.861 180 V HA 0.069 4.189 4.120 0.000 0.000 0.454 180 V C -0.318 175.796 176.094 0.034 0.000 1.667 180 V CA -0.580 61.745 62.300 0.042 0.000 1.793 180 V CB 0.165 32.026 31.823 0.063 0.000 1.098 180 V HN 0.497 nan 8.190 nan 0.000 0.544 181 D N 2.986 123.398 120.400 0.021 0.000 7.603 181 D HA -0.025 4.615 4.640 0.000 0.000 0.224 181 D C 1.617 177.928 176.300 0.018 0.000 1.525 181 D CA 1.233 55.242 54.000 0.014 0.000 1.026 181 D CB 0.343 41.149 40.800 0.009 0.000 1.647 181 D HN 0.834 nan 8.370 nan 0.000 0.949 182 A N 3.884 126.714 122.820 0.017 0.000 2.631 182 A HA -0.293 4.027 4.320 0.000 0.000 0.219 182 A C 1.587 179.180 177.584 0.016 0.000 1.306 182 A CA 1.331 53.378 52.037 0.017 0.000 1.012 182 A CB -0.351 18.653 19.000 0.007 0.000 0.726 182 A HN 0.519 nan 8.150 nan 0.000 0.541 183 E N 0.122 120.327 120.200 0.009 0.000 2.441 183 E HA 0.014 4.364 4.350 0.000 0.000 0.210 183 E C 1.032 177.638 176.600 0.009 0.000 1.306 183 E CA 0.099 56.504 56.400 0.009 0.000 1.307 183 E CB -0.074 29.629 29.700 0.004 0.000 1.297 183 E HN 0.369 nan 8.360 nan 0.000 0.440 184 R N 0.054 120.562 120.500 0.012 0.000 2.412 184 R HA 0.090 4.430 4.340 0.000 0.000 0.212 184 R C -0.007 176.303 176.300 0.016 0.000 0.878 184 R CA -0.055 56.053 56.100 0.012 0.000 1.022 184 R CB 0.364 30.670 30.300 0.010 0.000 1.265 184 R HN 0.123 nan 8.270 nan 0.000 0.620 185 N N 0.743 119.457 118.700 0.022 0.000 2.771 185 N HA -0.177 4.563 4.740 0.000 0.000 0.249 185 N C -0.878 174.646 175.510 0.024 0.000 1.069 185 N CA 0.465 53.531 53.050 0.027 0.000 0.688 185 N CB -1.121 37.381 38.487 0.025 0.000 0.928 185 N HN 0.052 nan 8.380 nan 0.000 0.551 186 L N 0.412 121.650 121.223 0.024 0.000 3.186 186 L HA 0.342 4.682 4.340 0.000 0.000 0.317 186 L C 0.413 177.295 176.870 0.020 0.000 1.296 186 L CA -0.233 54.618 54.840 0.019 0.000 0.870 186 L CB 0.467 42.535 42.059 0.015 0.000 1.302 186 L HN 0.368 nan 8.230 nan 0.000 0.590 187 L N 1.245 122.483 121.223 0.024 0.000 2.706 187 L HA -0.066 4.274 4.340 0.000 0.000 0.282 187 L C -0.732 176.146 176.870 0.013 0.000 1.219 187 L CA 0.341 55.194 54.840 0.022 0.000 0.935 187 L CB 0.279 42.347 42.059 0.016 0.000 1.204 187 L HN 0.075 nan 8.230 nan 0.000 0.491 188 L N 5.883 127.114 121.223 0.014 0.000 2.309 188 L HA 0.368 4.708 4.340 0.000 0.000 0.282 188 L C 0.659 177.534 176.870 0.008 0.000 1.036 188 L CA 0.013 54.859 54.840 0.011 0.000 0.806 188 L CB 1.619 43.686 42.059 0.013 0.000 1.220 188 L HN 0.474 nan 8.230 nan 0.000 0.429 189 V N 1.442 121.359 119.914 0.005 0.000 3.505 189 V HA 0.408 4.528 4.120 0.000 0.000 0.200 189 V C 0.310 176.407 176.094 0.005 0.000 1.192 189 V CA -0.309 61.992 62.300 0.001 0.000 1.397 189 V CB 0.104 31.925 31.823 -0.005 0.000 1.403 189 V HN 0.804 nan 8.190 nan 0.000 0.489 190 K N -0.122 120.281 120.400 0.004 0.000 2.286 190 K HA 0.331 4.651 4.320 0.000 0.000 0.257 190 K C -0.352 176.251 176.600 0.004 0.000 1.719 190 K CA 0.499 56.791 56.287 0.007 0.000 0.795 190 K CB -0.241 32.264 32.500 0.008 0.000 1.402 190 K HN 1.098 nan 8.250 nan 0.000 0.401 191 G N 1.395 110.198 108.800 0.005 0.000 2.757 191 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 191 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 191 G C 0.213 175.113 174.900 0.000 0.000 1.452 191 G CA 0.099 45.201 45.100 0.004 0.000 0.922 191 G HN 1.640 nan 8.290 nan 0.000 0.588 192 A N 0.180 123.000 122.820 -0.000 0.000 4.951 192 A HA 0.431 4.751 4.320 0.000 0.000 0.255 192 A C 2.125 179.707 177.584 -0.004 0.000 2.318 192 A CA 2.715 54.751 52.037 -0.003 0.000 0.714 192 A CB -1.963 17.033 19.000 -0.006 0.000 1.005 192 A HN 3.416 nan 8.150 nan 0.000 0.316 193 V N -1.712 118.197 119.914 -0.007 0.000 3.796 193 V HA 0.067 4.187 4.120 0.000 0.000 0.495 193 V C -1.474 174.616 176.094 -0.007 0.000 0.682 193 V CA 0.868 63.163 62.300 -0.007 0.000 1.997 193 V CB -1.699 30.121 31.823 -0.005 0.000 2.406 193 V HN 1.731 nan 8.190 nan 0.000 0.506 194 P HA 0.479 nan 4.420 nan 0.000 0.273 194 P C 0.916 178.213 177.300 -0.006 0.000 1.252 194 P CA 1.758 64.852 63.100 -0.009 0.000 0.809 194 P CB 0.126 31.818 31.700 -0.013 0.000 1.017 195 G N -1.335 107.462 108.800 -0.005 0.000 2.953 195 G HA2 0.195 4.155 3.960 0.000 0.000 0.421 195 G HA3 0.195 4.155 3.960 0.000 0.000 0.421 195 G C -0.634 174.265 174.900 -0.000 0.000 1.531 195 G CA -0.291 44.808 45.100 -0.003 0.000 0.971 195 G HN 0.676 nan 8.290 nan 0.000 0.558 196 A N -0.382 122.439 122.820 0.002 0.000 2.469 196 A HA 1.016 5.336 4.320 0.000 0.000 0.299 196 A C 0.992 178.579 177.584 0.004 0.000 1.098 196 A CA 0.920 52.959 52.037 0.003 0.000 0.737 196 A CB 1.027 20.029 19.000 0.004 0.000 1.312 196 A HN 2.569 nan 8.150 nan 0.000 0.414 197 T N 0.695 115.252 114.554 0.005 0.000 13.588 197 T HA -0.318 4.032 4.350 0.000 0.000 0.411 197 T C 1.341 176.045 174.700 0.006 0.000 1.448 197 T CA 2.703 64.807 62.100 0.006 0.000 2.302 197 T CB -1.446 67.426 68.868 0.006 0.000 2.729 197 T HN 2.025 nan 8.240 nan 0.000 0.423 198 G N 1.667 110.471 108.800 0.007 0.000 3.340 198 G HA2 0.389 4.349 3.960 0.000 0.000 0.240 198 G HA3 0.389 4.349 3.960 0.000 0.000 0.240 198 G C 0.577 175.482 174.900 0.007 0.000 1.327 198 G CA 0.727 45.831 45.100 0.008 0.000 1.170 198 G HN 0.658 nan 8.290 nan 0.000 0.520 199 S N -0.292 115.412 115.700 0.006 0.000 2.695 199 S HA 0.028 4.498 4.470 0.000 0.000 0.250 199 S C 1.164 175.768 174.600 0.007 0.000 1.355 199 S CA 0.168 58.371 58.200 0.005 0.000 0.965 199 S CB 0.507 63.709 63.200 0.002 0.000 0.987 199 S HN 0.346 nan 8.310 nan 0.000 0.576 200 D N -0.804 119.600 120.400 0.006 0.000 2.805 200 D HA 0.399 5.039 4.640 0.000 0.000 0.271 200 D C -0.603 175.702 176.300 0.008 0.000 1.166 200 D CA 0.273 54.278 54.000 0.010 0.000 1.004 200 D CB -0.247 40.560 40.800 0.011 0.000 1.136 200 D HN 0.230 nan 8.370 nan 0.000 0.444 201 L N -0.055 121.171 121.223 0.004 0.000 0.610 201 L HA -0.164 4.176 4.340 0.000 0.000 0.357 201 L C 0.251 177.123 176.870 0.003 0.000 1.004 201 L CA 0.261 55.101 54.840 0.001 0.000 1.222 201 L CB -0.474 41.585 42.059 -0.000 0.000 0.146 201 L HN 0.172 nan 8.230 nan 0.000 0.122 202 I N 1.603 122.172 120.570 -0.002 0.000 4.154 202 I HA 0.087 4.257 4.170 0.000 0.000 0.334 202 I C 0.829 176.937 176.117 -0.015 0.000 1.371 202 I CA 0.030 61.330 61.300 0.001 0.000 1.110 202 I CB 0.545 38.549 38.000 0.008 0.000 1.085 202 I HN 0.575 nan 8.210 nan 0.000 0.398 203 V N 1.525 121.424 119.914 -0.026 0.000 4.931 203 V HA -0.302 3.818 4.120 0.000 0.000 0.254 203 V C 1.081 177.131 176.094 -0.073 0.000 0.620 203 V CA 0.987 63.257 62.300 -0.050 0.000 0.715 203 V CB -2.288 29.501 31.823 -0.057 0.000 0.589 203 V HN 0.390 nan 8.190 nan 0.000 0.982 204 K N 0.305 120.673 120.400 -0.054 0.000 2.457 204 K HA 0.055 4.375 4.320 0.000 0.000 0.269 204 K C -1.103 175.444 176.600 -0.087 0.000 0.969 204 K CA -0.655 55.598 56.287 -0.058 0.000 0.921 204 K CB 0.153 32.631 32.500 -0.037 0.000 0.940 204 K HN 0.253 nan 8.250 nan 0.000 0.517 205 P HA 0.000 nan 4.420 nan 0.000 0.323 205 P C -0.458 176.806 177.300 -0.060 0.000 1.435 205 P CA 0.264 63.309 63.100 -0.092 0.000 0.853 205 P CB 0.245 31.902 31.700 -0.071 0.000 2.066 206 A N -0.556 122.238 122.820 -0.043 0.000 2.827 206 A HA 0.248 4.568 4.320 0.000 0.000 0.300 206 A C 1.353 178.920 177.584 -0.029 0.000 1.237 206 A CA -0.209 51.809 52.037 -0.032 0.000 0.964 206 A CB -1.373 17.613 19.000 -0.022 0.000 1.143 206 A HN 0.249 nan 8.150 nan 0.000 0.554 207 V N -0.616 119.279 119.914 -0.032 0.000 2.311 207 V HA -0.404 3.716 4.120 0.000 0.000 0.259 207 V C 2.264 178.340 176.094 -0.030 0.000 1.086 207 V CA 2.532 64.812 62.300 -0.032 0.000 1.078 207 V CB -1.023 30.779 31.823 -0.035 0.000 0.668 207 V HN 0.686 nan 8.190 nan 0.000 0.452 208 K N 2.433 122.816 120.400 -0.028 0.000 2.374 208 K HA -0.159 4.161 4.320 0.000 0.000 0.202 208 K C 1.213 177.799 176.600 -0.023 0.000 1.044 208 K CA 1.362 57.633 56.287 -0.025 0.000 0.933 208 K CB -0.937 31.549 32.500 -0.023 0.000 0.745 208 K HN 0.889 nan 8.250 nan 0.000 0.474 209 A N 0.000 122.807 122.820 -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 52.026 52.037 -0.018 0.000 0.836 209 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486