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 3hpe_1_B DATA FIRST_RESID 18 DATA SEQUENCE KPYTIDKANS SVWFEVKHFK FNETRGVFDS FDGKIDADPN TKALNVFEGK DATA SEQUENCE IDIKSINTRN KKRDDHLKTA EFFDVVKYPK GSFKMTKYED GKIHGDLTLH DATA SEQUENCE GVTKPVVLEA KIQAPLQNPM NKKEFMVLQA EGKINRKDFG IGKTFSDAVV DATA SEQUENCE GDEVKIELKL EAYA 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.592 176.600 -0.013 0.000 0.988 18 K CA 0.000 56.309 56.287 0.037 0.000 0.838 18 K CB 0.000 32.575 32.500 0.124 0.000 1.064 19 P HA 0.260 nan 4.420 nan 0.000 0.275 19 P C -1.097 176.192 177.300 -0.019 0.000 1.266 19 P CA -0.165 62.976 63.100 0.069 0.000 0.793 19 P CB 0.409 32.144 31.700 0.058 0.000 1.074 20 Y N -1.583 118.765 120.300 0.079 0.000 2.576 20 Y HA 0.457 5.014 4.550 0.012 0.000 0.346 20 Y C 0.413 176.382 175.900 0.115 0.000 1.018 20 Y CA -0.530 57.633 58.100 0.106 0.000 1.050 20 Y CB 2.399 40.929 38.460 0.117 0.000 1.280 20 Y HN 0.377 nan 8.280 nan 0.000 0.474 21 T N 0.509 115.244 114.554 0.303 0.000 2.847 21 T HA 0.572 4.928 4.350 0.010 0.000 0.291 21 T C -0.643 174.200 174.700 0.238 0.000 0.998 21 T CA -0.663 61.562 62.100 0.208 0.000 0.967 21 T CB 0.035 68.975 68.868 0.120 0.000 0.954 21 T HN 0.485 nan 8.240 nan 0.000 0.441 22 I N 3.537 124.230 120.570 0.205 0.000 2.752 22 I HA 0.076 4.253 4.170 0.010 0.000 0.289 22 I C 0.604 176.812 176.117 0.150 0.000 1.197 22 I CA 0.040 61.471 61.300 0.218 0.000 1.432 22 I CB 0.315 38.455 38.000 0.233 0.000 1.359 22 I HN 0.702 nan 8.210 nan 0.000 0.571 23 D N 7.385 127.887 120.400 0.170 0.000 2.365 23 D HA 0.063 4.709 4.640 0.010 0.000 0.237 23 D C 0.781 177.123 176.300 0.071 0.000 1.190 23 D CA -0.308 53.724 54.000 0.053 0.000 0.867 23 D CB 0.882 41.692 40.800 0.016 0.000 1.050 23 D HN 0.239 nan 8.370 nan 0.000 0.491 24 K N 2.986 123.379 120.400 -0.010 0.000 2.211 24 K HA -0.028 4.298 4.320 0.010 0.000 0.203 24 K C 1.611 178.207 176.600 -0.008 0.000 1.050 24 K CA 0.803 57.051 56.287 -0.064 0.000 0.945 24 K CB -0.337 32.008 32.500 -0.258 0.000 0.732 24 K HN 0.497 nan 8.250 nan 0.000 0.451 25 A N 1.615 124.423 122.820 -0.019 0.000 2.015 25 A HA -0.083 4.244 4.320 0.010 0.000 0.219 25 A C 1.379 178.985 177.584 0.037 0.000 1.163 25 A CA 1.158 53.190 52.037 -0.009 0.000 0.646 25 A CB -0.082 18.896 19.000 -0.037 0.000 0.806 25 A HN 0.255 nan 8.150 nan 0.000 0.448 26 N N -0.126 118.614 118.700 0.067 0.000 2.282 26 N HA 0.164 4.910 4.740 0.010 0.000 0.240 26 N C -0.871 174.731 175.510 0.153 0.000 1.182 26 N CA 0.135 53.243 53.050 0.096 0.000 0.874 26 N CB 0.872 39.401 38.487 0.070 0.000 1.126 26 N HN 0.225 nan 8.380 nan 0.000 0.516 27 S N 0.029 115.853 115.700 0.206 0.000 2.566 27 S HA 0.685 5.162 4.470 0.010 0.000 0.298 27 S C -0.100 174.646 174.600 0.245 0.000 1.083 27 S CA -0.640 57.712 58.200 0.254 0.000 0.978 27 S CB 2.329 65.750 63.200 0.368 0.000 1.073 27 S HN 0.265 nan 8.310 nan 0.000 0.491 28 S N -0.085 115.643 115.700 0.047 0.000 2.579 28 S HA 0.761 5.238 4.470 0.010 0.000 0.272 28 S C -1.505 172.849 174.600 -0.410 0.000 1.141 28 S CA -0.786 57.304 58.200 -0.184 0.000 0.843 28 S CB 1.201 64.302 63.200 -0.164 0.000 1.122 28 S HN 0.442 nan 8.310 nan 0.000 0.468 29 V N 1.693 121.266 119.914 -0.568 0.000 2.407 29 V HA 0.514 4.641 4.120 0.010 0.000 0.291 29 V C -1.345 174.570 176.094 -0.299 0.000 1.018 29 V CA -0.401 61.690 62.300 -0.349 0.000 0.842 29 V CB 0.621 32.252 31.823 -0.319 0.000 0.996 29 V HN 0.933 nan 8.190 nan 0.000 0.426 30 W N 4.929 126.222 121.300 -0.011 0.000 2.639 30 W HA 0.808 5.473 4.660 0.008 0.000 0.347 30 W C -0.331 176.214 176.519 0.044 0.000 1.067 30 W CA -0.668 56.629 57.345 -0.080 0.000 1.218 30 W CB 1.831 31.223 29.460 -0.113 0.000 1.393 30 W HN 0.585 nan 8.180 nan 0.000 0.557 31 F N -0.175 119.915 119.950 0.232 0.000 2.629 31 F HA 0.791 5.323 4.527 0.007 0.000 0.316 31 F C -1.074 174.795 175.800 0.116 0.000 1.081 31 F CA -1.851 56.237 58.000 0.147 0.000 0.954 31 F CB 1.923 40.993 39.000 0.117 0.000 1.337 31 F HN 0.334 nan 8.300 nan 0.000 0.474 32 E N 1.420 121.774 120.200 0.258 0.000 2.311 32 E HA 0.593 4.949 4.350 0.010 0.000 0.281 32 E C -2.337 174.363 176.600 0.167 0.000 0.905 32 E CA -0.790 55.682 56.400 0.120 0.000 0.778 32 E CB 2.799 32.520 29.700 0.035 0.000 1.240 32 E HN 0.820 nan 8.360 nan 0.000 0.410 33 V N 4.033 124.033 119.914 0.143 0.000 2.888 33 V HA 0.454 4.580 4.120 0.010 0.000 0.309 33 V C -1.291 174.846 176.094 0.071 0.000 1.114 33 V CA -0.903 61.463 62.300 0.110 0.000 0.940 33 V CB 2.019 33.916 31.823 0.125 0.000 1.021 33 V HN 0.581 nan 8.190 nan 0.000 0.426 34 K N 3.925 124.359 120.400 0.056 0.000 2.484 34 K HA 0.168 4.495 4.320 0.010 0.000 0.280 34 K C -0.493 176.148 176.600 0.068 0.000 1.013 34 K CA 0.351 56.667 56.287 0.048 0.000 1.029 34 K CB -0.079 32.426 32.500 0.009 0.000 0.902 34 K HN 0.847 nan 8.250 nan 0.000 0.481 35 H N 2.612 121.644 119.070 -0.063 0.000 2.511 35 H HA 0.230 4.791 4.556 0.009 0.000 0.328 35 H C -0.542 174.739 175.328 -0.077 0.000 1.044 35 H CA -0.654 55.288 56.048 -0.177 0.000 1.212 35 H CB 0.010 29.617 29.762 -0.258 0.000 1.428 35 H HN 0.446 nan 8.280 nan 0.000 0.483 36 F N 3.934 123.678 119.950 -0.344 0.000 3.004 36 F HA -0.381 4.152 4.527 0.009 0.000 0.264 36 F C 1.288 176.961 175.800 -0.213 0.000 0.979 36 F CA 1.268 59.108 58.000 -0.266 0.000 0.896 36 F CB -1.957 36.871 39.000 -0.287 0.000 0.813 36 F HN 0.892 nan 8.300 nan 0.000 0.804 37 K N -3.694 116.644 120.400 -0.103 0.000 3.658 37 K HA -0.313 4.013 4.320 0.010 0.000 0.372 37 K C 0.961 177.333 176.600 -0.380 0.000 0.598 37 K CA 2.297 58.341 56.287 -0.405 0.000 1.635 37 K CB -1.697 30.261 32.500 -0.904 0.000 1.178 37 K HN 0.440 nan 8.250 nan 0.000 0.470 38 F N -0.005 119.993 119.950 0.080 0.000 2.706 38 F HA 0.243 4.777 4.527 0.012 0.000 0.313 38 F C 0.609 176.445 175.800 0.061 0.000 1.096 38 F CA -0.846 57.192 58.000 0.062 0.000 1.219 38 F CB 0.679 39.714 39.000 0.057 0.000 1.051 38 F HN 0.029 nan 8.300 nan 0.000 0.568 39 N N 0.567 119.397 118.700 0.217 0.000 2.265 39 N HA 0.316 5.062 4.740 0.010 0.000 0.300 39 N C -1.390 174.187 175.510 0.112 0.000 1.148 39 N CA -0.410 52.735 53.050 0.157 0.000 0.772 39 N CB 1.459 40.047 38.487 0.169 0.000 1.434 39 N HN -0.125 nan 8.380 nan 0.000 0.481 40 E N 0.063 120.305 120.200 0.069 0.000 2.191 40 E HA 0.408 4.765 4.350 0.010 0.000 0.278 40 E C -0.834 175.770 176.600 0.007 0.000 0.972 40 E CA -0.471 55.952 56.400 0.039 0.000 0.804 40 E CB 1.386 31.095 29.700 0.015 0.000 1.110 40 E HN 0.360 nan 8.360 nan 0.000 0.394 41 T N 3.581 118.132 114.554 -0.006 0.000 2.749 41 T HA 0.433 4.789 4.350 0.010 0.000 0.287 41 T C -0.123 174.539 174.700 -0.063 0.000 0.970 41 T CA -0.680 61.383 62.100 -0.060 0.000 0.980 41 T CB 0.488 69.290 68.868 -0.111 0.000 0.924 41 T HN 0.169 nan 8.240 nan 0.000 0.456 42 R N 1.526 121.951 120.500 -0.124 0.000 2.664 42 R HA 0.785 5.131 4.340 0.010 0.000 0.286 42 R C 0.146 176.224 176.300 -0.371 0.000 0.967 42 R CA -0.764 55.207 56.100 -0.215 0.000 0.933 42 R CB 2.100 32.327 30.300 -0.122 0.000 1.146 42 R HN 0.819 nan 8.270 nan 0.000 0.468 43 G N 0.330 108.607 108.800 -0.873 0.000 2.606 43 G HA2 0.512 4.478 3.960 0.010 0.000 0.300 43 G HA3 0.512 4.478 3.960 0.010 0.000 0.300 43 G C -1.325 172.941 174.900 -1.056 0.000 1.360 43 G CA -0.468 44.093 45.100 -0.898 0.000 0.783 43 G HN 0.473 nan 8.290 nan 0.000 0.484 44 V N -2.956 116.536 119.914 -0.703 0.000 3.141 44 V HA 0.873 4.999 4.120 0.010 0.000 0.312 44 V C -1.192 174.600 176.094 -0.503 0.000 1.157 44 V CA -1.421 60.504 62.300 -0.624 0.000 1.041 44 V CB 1.850 33.189 31.823 -0.806 0.000 1.071 44 V HN 0.589 nan 8.190 nan 0.000 0.441 45 F N 0.992 120.885 119.950 -0.095 0.000 2.361 45 F HA 0.472 5.003 4.527 0.008 0.000 0.364 45 F C 1.197 176.993 175.800 -0.006 0.000 1.120 45 F CA -0.405 57.572 58.000 -0.038 0.000 1.102 45 F CB 1.082 40.069 39.000 -0.021 0.000 1.183 45 F HN 0.538 nan 8.300 nan 0.000 0.476 46 D N 0.844 121.290 120.400 0.076 0.000 2.378 46 D HA -0.093 4.553 4.640 0.010 0.000 0.222 46 D C 0.532 176.879 176.300 0.077 0.000 0.980 46 D CA 0.888 54.914 54.000 0.043 0.000 0.907 46 D CB 0.393 41.174 40.800 -0.032 0.000 0.899 46 D HN 0.315 nan 8.370 nan 0.000 0.527 47 S N -0.076 115.712 115.700 0.148 0.000 2.677 47 S HA 0.535 5.011 4.470 0.010 0.000 0.283 47 S C -1.127 173.541 174.600 0.113 0.000 1.159 47 S CA -0.886 57.321 58.200 0.013 0.000 1.001 47 S CB 0.156 63.341 63.200 -0.025 0.000 1.032 47 S HN 0.075 nan 8.310 nan 0.000 0.487 48 F N 1.186 121.117 119.950 -0.031 0.000 2.668 48 F HA 0.796 5.331 4.527 0.014 0.000 0.309 48 F C -1.076 174.697 175.800 -0.045 0.000 1.117 48 F CA -0.892 57.079 58.000 -0.048 0.000 0.951 48 F CB 0.884 39.855 39.000 -0.049 0.000 1.323 48 F HN 0.334 nan 8.300 nan 0.000 0.451 49 D N -0.455 120.040 120.400 0.158 0.000 2.531 49 D HA 0.729 5.376 4.640 0.010 0.000 0.244 49 D C -0.870 175.497 176.300 0.113 0.000 1.090 49 D CA -0.495 53.549 54.000 0.073 0.000 0.989 49 D CB 2.380 43.177 40.800 -0.005 0.000 1.433 49 D HN 1.105 nan 8.370 nan 0.000 0.492 50 G N 0.213 109.052 108.800 0.064 0.000 2.519 50 G HA2 0.446 4.412 3.960 0.010 0.000 0.292 50 G HA3 0.446 4.412 3.960 0.010 0.000 0.292 50 G C -1.674 173.240 174.900 0.025 0.000 1.507 50 G CA -0.649 44.465 45.100 0.023 0.000 0.806 50 G HN 0.257 nan 8.290 nan 0.000 0.523 51 K N 0.238 120.633 120.400 -0.009 0.000 2.397 51 K HA 0.753 5.079 4.320 0.010 0.000 0.253 51 K C -1.159 175.482 176.600 0.069 0.000 0.932 51 K CA -0.724 55.587 56.287 0.039 0.000 0.795 51 K CB 1.982 34.498 32.500 0.026 0.000 1.159 51 K HN 0.420 nan 8.250 nan 0.000 0.424 52 I N 1.908 122.567 120.570 0.148 0.000 2.656 52 I HA 0.272 4.448 4.170 0.010 0.000 0.292 52 I C -1.339 174.914 176.117 0.227 0.000 1.144 52 I CA -0.703 60.725 61.300 0.214 0.000 1.038 52 I CB 2.241 40.379 38.000 0.230 0.000 1.244 52 I HN 0.560 nan 8.210 nan 0.000 0.420 53 D N 5.113 125.631 120.400 0.197 0.000 2.896 53 D HA 0.786 5.432 4.640 0.010 0.000 0.241 53 D C -1.647 174.737 176.300 0.141 0.000 1.188 53 D CA -0.144 53.975 54.000 0.200 0.000 0.879 53 D CB 2.626 43.505 40.800 0.132 0.000 1.553 53 D HN 0.704 nan 8.370 nan 0.000 0.515 54 A N 2.828 125.761 122.820 0.190 0.000 2.612 54 A HA 0.429 4.756 4.320 0.010 0.000 0.293 54 A C -1.587 176.075 177.584 0.130 0.000 1.075 54 A CA -0.760 51.314 52.037 0.061 0.000 0.680 54 A CB 1.856 20.784 19.000 -0.120 0.000 1.279 54 A HN 0.436 nan 8.150 nan 0.000 0.411 55 D N 1.304 121.722 120.400 0.031 0.000 2.373 55 D HA 0.434 5.081 4.640 0.010 0.000 0.227 55 D C -1.734 174.578 176.300 0.020 0.000 1.091 55 D CA -1.679 52.347 54.000 0.043 0.000 0.840 55 D CB 1.665 42.474 40.800 0.015 0.000 1.060 55 D HN 0.051 nan 8.370 nan 0.000 0.502 56 P HA -0.138 nan 4.420 nan 0.000 0.215 56 P C -0.413 176.880 177.300 -0.010 0.000 1.157 56 P CA 1.213 64.330 63.100 0.029 0.000 0.874 56 P CB 0.211 31.949 31.700 0.064 0.000 0.790 57 N N -2.070 116.630 118.700 -0.000 0.000 2.493 57 N HA 0.283 5.029 4.740 0.010 0.000 0.275 57 N C 0.833 176.341 175.510 -0.003 0.000 1.186 57 N CA 0.648 53.694 53.050 -0.006 0.000 0.978 57 N CB 0.032 38.518 38.487 -0.000 0.000 1.184 57 N HN 0.126 nan 8.380 nan 0.000 0.487 58 T N -2.183 112.371 114.554 0.000 0.000 11.175 58 T HA -0.435 3.921 4.350 0.010 0.000 0.406 58 T C 0.514 175.220 174.700 0.010 0.000 1.540 58 T CA 1.719 63.826 62.100 0.011 0.000 2.506 58 T CB -1.912 66.967 68.868 0.018 0.000 2.817 58 T HN 0.839 nan 8.240 nan 0.000 0.982 59 K N 0.725 121.112 120.400 -0.022 0.000 3.129 59 K HA -0.066 4.261 4.320 0.010 0.000 0.273 59 K C 0.343 176.872 176.600 -0.118 0.000 1.123 59 K CA 0.508 56.758 56.287 -0.061 0.000 0.800 59 K CB -2.057 30.425 32.500 -0.030 0.000 1.238 59 K HN 1.361 nan 8.250 nan 0.000 0.492 60 A N 0.996 123.753 122.820 -0.104 0.000 2.409 60 A HA 0.406 4.733 4.320 0.010 0.000 0.262 60 A C 0.292 177.654 177.584 -0.371 0.000 1.113 60 A CA -0.312 51.613 52.037 -0.187 0.000 0.790 60 A CB 0.428 19.411 19.000 -0.029 0.000 1.046 60 A HN 0.290 nan 8.150 nan 0.000 0.496 61 L N 2.655 123.413 121.223 -0.775 0.000 2.292 61 L HA 0.219 4.565 4.340 0.010 0.000 0.284 61 L C 0.957 177.717 176.870 -0.184 0.000 1.065 61 L CA -0.388 54.145 54.840 -0.512 0.000 0.806 61 L CB 1.451 43.076 42.059 -0.724 0.000 1.175 61 L HN 0.993 nan 8.230 nan 0.000 0.431 62 N N 2.145 120.822 118.700 -0.038 0.000 2.545 62 N HA 0.048 4.794 4.740 0.010 0.000 0.190 62 N C -0.456 175.107 175.510 0.088 0.000 1.043 62 N CA 0.518 53.592 53.050 0.041 0.000 0.879 62 N CB 0.846 39.360 38.487 0.045 0.000 1.210 62 N HN 0.274 nan 8.380 nan 0.000 0.437 63 V N 1.311 121.293 119.914 0.114 0.000 2.638 63 V HA 0.489 4.615 4.120 0.010 0.000 0.306 63 V C -1.658 174.590 176.094 0.257 0.000 1.052 63 V CA -0.825 61.566 62.300 0.152 0.000 0.885 63 V CB 1.995 33.884 31.823 0.110 0.000 0.999 63 V HN 0.129 nan 8.190 nan 0.000 0.424 64 F N 4.983 124.988 119.950 0.091 0.000 3.164 64 F HA 0.558 5.091 4.527 0.009 0.000 0.375 64 F C -0.209 175.702 175.800 0.184 0.000 1.257 64 F CA -0.092 57.990 58.000 0.137 0.000 1.171 64 F CB 1.073 40.171 39.000 0.163 0.000 1.588 64 F HN 0.662 nan 8.300 nan 0.000 0.604 65 E N 3.589 123.692 120.200 -0.161 0.000 2.416 65 E HA 0.919 5.275 4.350 0.010 0.000 0.273 65 E C -0.991 175.479 176.600 -0.217 0.000 0.935 65 E CA -1.694 54.629 56.400 -0.128 0.000 0.784 65 E CB 2.762 32.432 29.700 -0.050 0.000 1.301 65 E HN 0.646 nan 8.360 nan 0.000 0.454 66 G N 0.445 109.184 108.800 -0.101 0.000 2.673 66 G HA2 0.518 4.484 3.960 0.010 0.000 0.292 66 G HA3 0.518 4.484 3.960 0.010 0.000 0.292 66 G C -1.668 173.223 174.900 -0.016 0.000 1.450 66 G CA -0.833 44.221 45.100 -0.076 0.000 0.837 66 G HN 0.307 nan 8.290 nan 0.000 0.505 67 K N -0.363 120.036 120.400 -0.001 0.000 2.385 67 K HA 0.700 5.026 4.320 0.010 0.000 0.248 67 K C -0.321 176.273 176.600 -0.011 0.000 0.955 67 K CA -0.771 55.507 56.287 -0.015 0.000 0.816 67 K CB 2.533 35.026 32.500 -0.012 0.000 1.250 67 K HN 0.611 nan 8.250 nan 0.000 0.434 68 I N -1.612 118.899 120.570 -0.099 0.000 2.693 68 I HA 0.514 4.691 4.170 0.010 0.000 0.303 68 I C -0.931 175.106 176.117 -0.133 0.000 1.025 68 I CA -0.937 60.280 61.300 -0.139 0.000 1.086 68 I CB 1.950 39.650 38.000 -0.501 0.000 1.268 68 I HN 0.292 nan 8.210 nan 0.000 0.440 69 D N 5.365 125.734 120.400 -0.052 0.000 2.317 69 D HA 0.295 4.941 4.640 0.010 0.000 0.234 69 D C 1.245 177.538 176.300 -0.011 0.000 1.112 69 D CA -0.367 53.615 54.000 -0.029 0.000 0.840 69 D CB 2.232 43.034 40.800 0.003 0.000 1.078 69 D HN 0.445 nan 8.370 nan 0.000 0.486 70 I N 2.430 122.965 120.570 -0.058 0.000 2.394 70 I HA -0.253 3.923 4.170 0.010 0.000 0.251 70 I C 2.295 178.425 176.117 0.023 0.000 1.136 70 I CA 1.104 62.367 61.300 -0.062 0.000 1.425 70 I CB -0.557 37.378 38.000 -0.108 0.000 1.079 70 I HN 0.447 nan 8.210 nan 0.000 0.425 71 K N 1.526 121.939 120.400 0.023 0.000 2.281 71 K HA -0.132 4.194 4.320 0.010 0.000 0.203 71 K C 1.784 178.398 176.600 0.023 0.000 1.046 71 K CA 1.664 57.964 56.287 0.022 0.000 0.938 71 K CB -0.465 32.046 32.500 0.018 0.000 0.737 71 K HN 0.330 nan 8.250 nan 0.000 0.458 72 S N 0.651 116.388 115.700 0.062 0.000 2.607 72 S HA 0.021 4.497 4.470 0.010 0.000 0.224 72 S C 0.854 175.456 174.600 0.003 0.000 0.969 72 S CA -0.568 57.662 58.200 0.051 0.000 0.927 72 S CB -0.644 62.607 63.200 0.085 0.000 0.772 72 S HN 0.398 nan 8.310 nan 0.000 0.533 73 I N 2.152 122.702 120.570 -0.034 0.000 2.919 73 I HA -0.070 4.106 4.170 0.010 0.000 0.303 73 I C 1.073 177.068 176.117 -0.203 0.000 1.221 73 I CA 0.369 61.486 61.300 -0.304 0.000 1.444 73 I CB 0.509 38.287 38.000 -0.370 0.000 1.331 73 I HN 0.272 nan 8.210 nan 0.000 0.572 74 N N 2.993 121.553 118.700 -0.233 0.000 3.189 74 N HA 0.094 4.841 4.740 0.010 0.000 0.204 74 N C 0.797 176.227 175.510 -0.134 0.000 1.231 74 N CA 1.212 54.164 53.050 -0.164 0.000 1.130 74 N CB 0.722 39.105 38.487 -0.174 0.000 1.393 74 N HN 0.744 nan 8.380 nan 0.000 0.540 75 T N 0.818 115.274 114.554 -0.164 0.000 8.466 75 T HA -0.237 4.119 4.350 0.010 0.000 0.319 75 T C -0.041 174.602 174.700 -0.095 0.000 2.022 75 T CA 1.491 63.517 62.100 -0.124 0.000 3.147 75 T CB -0.830 67.994 68.868 -0.073 0.000 2.153 75 T HN 0.634 nan 8.240 nan 0.000 1.109 76 R N 0.322 120.773 120.500 -0.082 0.000 3.641 76 R HA -0.163 4.183 4.340 0.010 0.000 0.286 76 R C -0.449 175.820 176.300 -0.052 0.000 1.153 76 R CA 1.038 57.102 56.100 -0.059 0.000 0.775 76 R CB -1.911 28.360 30.300 -0.048 0.000 1.215 76 R HN 0.567 nan 8.270 nan 0.000 0.474 77 N N 0.301 118.967 118.700 -0.056 0.000 2.549 77 N HA 0.147 4.893 4.740 0.010 0.000 0.290 77 N C 0.207 175.695 175.510 -0.037 0.000 1.122 77 N CA -0.723 52.299 53.050 -0.047 0.000 0.885 77 N CB 1.698 40.146 38.487 -0.065 0.000 1.455 77 N HN 0.142 nan 8.380 nan 0.000 0.521 78 K N 3.214 123.601 120.400 -0.022 0.000 1.985 78 K HA -0.134 4.192 4.320 0.010 0.000 0.210 78 K C 1.565 178.165 176.600 -0.001 0.000 1.047 78 K CA 1.400 57.680 56.287 -0.012 0.000 0.932 78 K CB 0.041 32.538 32.500 -0.006 0.000 0.716 78 K HN 0.555 nan 8.250 nan 0.000 0.439 79 K N 0.776 121.179 120.400 0.004 0.000 2.074 79 K HA -0.255 4.071 4.320 0.010 0.000 0.209 79 K C 2.286 178.907 176.600 0.036 0.000 1.048 79 K CA 1.833 58.132 56.287 0.019 0.000 0.926 79 K CB -0.161 32.354 32.500 0.024 0.000 0.713 79 K HN 0.115 nan 8.250 nan 0.000 0.444 80 R N 0.266 120.767 120.500 0.001 0.000 2.057 80 R HA -0.103 4.243 4.340 0.010 0.000 0.229 80 R C 1.691 177.967 176.300 -0.039 0.000 1.136 80 R CA 1.905 57.987 56.100 -0.031 0.000 0.952 80 R CB -0.138 30.097 30.300 -0.108 0.000 0.848 80 R HN 0.227 nan 8.270 nan 0.000 0.430 81 D N 0.666 121.042 120.400 -0.041 0.000 2.149 81 D HA -0.151 4.495 4.640 0.010 0.000 0.198 81 D C 1.338 177.648 176.300 0.018 0.000 0.990 81 D CA 1.315 55.293 54.000 -0.037 0.000 0.839 81 D CB -0.319 40.456 40.800 -0.042 0.000 0.948 81 D HN 0.278 nan 8.370 nan 0.000 0.460 82 D N -0.903 119.523 120.400 0.043 0.000 2.144 82 D HA -0.111 4.536 4.640 0.010 0.000 0.200 82 D C 1.847 178.239 176.300 0.153 0.000 0.978 82 D CA 0.792 54.836 54.000 0.072 0.000 0.833 82 D CB -0.329 40.500 40.800 0.047 0.000 0.961 82 D HN 0.452 nan 8.370 nan 0.000 0.470 83 H N -0.261 118.838 119.070 0.047 0.000 2.387 83 H HA 0.006 4.569 4.556 0.012 0.000 0.299 83 H C 2.082 177.501 175.328 0.151 0.000 1.090 83 H CA 0.549 56.664 56.048 0.112 0.000 1.332 83 H CB 0.081 29.893 29.762 0.082 0.000 1.386 83 H HN 0.053 nan 8.280 nan 0.000 0.516 84 L N 0.450 121.725 121.223 0.086 0.000 2.131 84 L HA -0.194 4.152 4.340 0.010 0.000 0.210 84 L C 2.256 179.333 176.870 0.345 0.000 1.092 84 L CA 1.366 56.214 54.840 0.013 0.000 0.759 84 L CB -0.148 41.854 42.059 -0.095 0.000 0.903 84 L HN 0.249 nan 8.230 nan 0.000 0.435 85 K N -1.009 119.544 120.400 0.256 0.000 2.228 85 K HA 0.009 4.335 4.320 0.010 0.000 0.202 85 K C 0.929 177.703 176.600 0.290 0.000 1.051 85 K CA 0.324 56.763 56.287 0.254 0.000 0.960 85 K CB -0.221 32.366 32.500 0.145 0.000 0.743 85 K HN 0.203 nan 8.250 nan 0.000 0.458 86 T N 0.903 115.645 114.554 0.312 0.000 2.788 86 T HA -0.057 4.299 4.350 0.010 0.000 0.333 86 T C 1.422 176.313 174.700 0.318 0.000 1.090 86 T CA 0.299 62.582 62.100 0.304 0.000 1.094 86 T CB 0.863 69.953 68.868 0.370 0.000 0.999 86 T HN 0.275 nan 8.240 nan 0.000 0.549 87 A N 1.184 124.156 122.820 0.252 0.000 2.076 87 A HA -0.131 4.195 4.320 0.010 0.000 0.220 87 A C 2.130 179.837 177.584 0.204 0.000 1.160 87 A CA 1.549 53.732 52.037 0.242 0.000 0.653 87 A CB -0.609 18.497 19.000 0.177 0.000 0.801 87 A HN 0.929 nan 8.150 nan 0.000 0.455 88 E N -1.890 118.440 120.200 0.215 0.000 2.219 88 E HA -0.183 4.174 4.350 0.010 0.000 0.198 88 E C 0.718 177.162 176.600 -0.259 0.000 0.998 88 E CA 1.315 57.771 56.400 0.094 0.000 0.818 88 E CB -0.115 29.785 29.700 0.333 0.000 0.741 88 E HN 0.778 nan 8.360 nan 0.000 0.477 89 F N -2.247 117.738 119.950 0.058 0.000 1.963 89 F HA 0.155 4.686 4.527 0.007 0.000 0.218 89 F C 1.388 177.103 175.800 -0.142 0.000 1.249 89 F CA -0.504 57.407 58.000 -0.148 0.000 1.294 89 F CB -0.375 38.508 39.000 -0.195 0.000 1.877 89 F HN -0.194 nan 8.300 nan 0.000 0.210 90 F N 0.203 120.362 119.950 0.348 0.000 2.416 90 F HA 0.085 4.618 4.527 0.010 0.000 0.296 90 F C 0.297 176.367 175.800 0.449 0.000 1.099 90 F CA 0.819 59.034 58.000 0.358 0.000 1.427 90 F CB -0.014 39.123 39.000 0.228 0.000 1.079 90 F HN 0.057 nan 8.300 nan 0.000 0.536 91 D N 0.609 121.319 120.400 0.516 0.000 2.904 91 D HA -0.176 4.470 4.640 0.010 0.000 0.231 91 D C 1.267 177.753 176.300 0.310 0.000 1.185 91 D CA 0.460 54.680 54.000 0.367 0.000 0.783 91 D CB -0.846 40.163 40.800 0.348 0.000 0.961 91 D HN 0.196 nan 8.370 nan 0.000 0.409 92 V N 2.265 122.337 119.914 0.264 0.000 2.469 92 V HA -0.235 3.891 4.120 0.010 0.000 0.251 92 V C 2.247 178.397 176.094 0.093 0.000 1.064 92 V CA 2.369 64.772 62.300 0.172 0.000 1.066 92 V CB -0.016 31.879 31.823 0.120 0.000 0.667 92 V HN 0.473 nan 8.190 nan 0.000 0.461 93 V N -0.139 119.819 119.914 0.074 0.000 2.594 93 V HA -0.232 3.895 4.120 0.010 0.000 0.253 93 V C 2.397 178.461 176.094 -0.049 0.000 1.069 93 V CA 2.792 65.103 62.300 0.018 0.000 1.082 93 V CB -0.458 31.379 31.823 0.024 0.000 0.680 93 V HN 0.729 nan 8.190 nan 0.000 0.469 94 K N -1.310 119.030 120.400 -0.100 0.000 2.214 94 K HA 0.024 4.350 4.320 0.010 0.000 0.201 94 K C -0.170 176.126 176.600 -0.507 0.000 1.049 94 K CA 0.372 56.450 56.287 -0.349 0.000 0.978 94 K CB 0.182 32.391 32.500 -0.486 0.000 0.842 94 K HN 0.503 nan 8.250 nan 0.000 0.474 95 Y N 1.115 121.415 120.300 -0.001 0.000 2.842 95 Y HA 0.294 4.852 4.550 0.014 0.000 0.334 95 Y C -2.105 173.813 175.900 0.031 0.000 1.019 95 Y CA -2.567 55.536 58.100 0.005 0.000 1.258 95 Y CB 1.574 40.030 38.460 -0.007 0.000 1.106 95 Y HN 0.173 nan 8.280 nan 0.000 0.545 96 P HA -0.032 nan 4.420 nan 0.000 0.225 96 P C -0.135 177.188 177.300 0.039 0.000 1.156 96 P CA 0.987 64.123 63.100 0.060 0.000 0.787 96 P CB 0.692 32.406 31.700 0.023 0.000 0.802 97 K N -0.548 119.882 120.400 0.051 0.000 2.385 97 K HA 0.646 4.972 4.320 0.010 0.000 0.248 97 K C -0.146 176.446 176.600 -0.013 0.000 0.955 97 K CA -0.817 55.467 56.287 -0.004 0.000 0.816 97 K CB 2.521 35.025 32.500 0.005 0.000 1.250 97 K HN -0.112 nan 8.250 nan 0.000 0.434 98 G N 0.101 108.839 108.800 -0.103 0.000 2.498 98 G HA2 0.606 4.572 3.960 0.010 0.000 0.312 98 G HA3 0.606 4.572 3.960 0.010 0.000 0.312 98 G C -1.126 173.725 174.900 -0.083 0.000 1.230 98 G CA -0.533 44.501 45.100 -0.110 0.000 0.968 98 G HN 0.519 nan 8.290 nan 0.000 0.481 99 S N -0.727 114.956 115.700 -0.029 0.000 2.550 99 S HA 0.778 5.254 4.470 0.010 0.000 0.270 99 S C -1.552 173.107 174.600 0.099 0.000 1.145 99 S CA -0.826 57.383 58.200 0.014 0.000 0.852 99 S CB 1.964 65.168 63.200 0.006 0.000 1.119 99 S HN 0.973 nan 8.310 nan 0.000 0.465 100 F N 1.307 121.222 119.950 -0.058 0.000 2.556 100 F HA 0.753 5.283 4.527 0.006 0.000 0.314 100 F C -1.382 174.407 175.800 -0.018 0.000 1.106 100 F CA -0.465 57.522 58.000 -0.021 0.000 0.911 100 F CB 1.619 40.607 39.000 -0.021 0.000 1.190 100 F HN 0.602 nan 8.300 nan 0.000 0.448 101 K N 7.202 127.125 120.400 -0.795 0.000 2.482 101 K HA 0.311 4.637 4.320 0.010 0.000 0.251 101 K C -0.950 175.250 176.600 -0.667 0.000 0.936 101 K CA -0.750 55.247 56.287 -0.483 0.000 0.791 101 K CB 2.406 34.774 32.500 -0.220 0.000 1.213 101 K HN 0.897 nan 8.250 nan 0.000 0.428 102 M N 1.743 121.238 119.600 -0.175 0.000 2.217 102 M HA 0.068 4.554 4.480 0.010 0.000 0.354 102 M C 0.128 176.454 176.300 0.044 0.000 1.225 102 M CA 0.728 56.077 55.300 0.081 0.000 1.137 102 M CB 0.830 33.684 32.600 0.423 0.000 1.576 102 M HN 0.684 nan 8.290 nan 0.000 0.461 103 T N 3.245 117.845 114.554 0.077 0.000 2.978 103 T HA 0.216 4.573 4.350 0.010 0.000 0.248 103 T C -0.440 174.315 174.700 0.092 0.000 1.018 103 T CA 0.209 62.343 62.100 0.056 0.000 1.026 103 T CB 0.264 69.148 68.868 0.026 0.000 1.032 103 T HN 0.708 nan 8.240 nan 0.000 0.485 104 K N 0.353 120.848 120.400 0.158 0.000 2.580 104 K HA 0.164 4.490 4.320 0.010 0.000 0.258 104 K C -2.362 174.383 176.600 0.241 0.000 0.936 104 K CA -0.649 55.720 56.287 0.137 0.000 0.852 104 K CB 1.319 33.824 32.500 0.007 0.000 1.329 104 K HN 0.117 nan 8.250 nan 0.000 0.430 105 Y N 3.486 123.847 120.300 0.101 0.000 2.342 105 Y HA 0.316 4.875 4.550 0.015 0.000 0.338 105 Y C -1.126 174.823 175.900 0.082 0.000 0.965 105 Y CA -0.056 58.104 58.100 0.100 0.000 1.159 105 Y CB 1.165 39.659 38.460 0.057 0.000 1.157 105 Y HN 0.649 nan 8.280 nan 0.000 0.486 106 E N 3.105 123.023 120.200 -0.471 0.000 2.304 106 E HA 0.280 4.636 4.350 0.010 0.000 0.277 106 E C -1.140 175.242 176.600 -0.362 0.000 0.898 106 E CA -1.025 55.186 56.400 -0.315 0.000 0.764 106 E CB 1.397 31.036 29.700 -0.103 0.000 1.216 106 E HN 0.541 nan 8.360 nan 0.000 0.419 107 D N 2.507 122.751 120.400 -0.260 0.000 2.745 107 D HA -0.180 4.466 4.640 0.010 0.000 0.225 107 D C 0.977 177.147 176.300 -0.216 0.000 1.212 107 D CA 2.583 56.480 54.000 -0.170 0.000 0.632 107 D CB -0.992 39.758 40.800 -0.083 0.000 0.994 107 D HN 1.134 nan 8.370 nan 0.000 0.407 108 G N -0.375 108.204 108.800 -0.368 0.000 2.157 108 G HA2 -0.351 3.615 3.960 0.010 0.000 0.248 108 G HA3 -0.351 3.615 3.960 0.010 0.000 0.248 108 G C 0.184 174.938 174.900 -0.242 0.000 0.979 108 G CA 0.355 45.339 45.100 -0.193 0.000 0.650 108 G HN 0.493 nan 8.290 nan 0.000 0.529 109 K N 0.074 120.215 120.400 -0.432 0.000 2.323 109 K HA 0.638 4.964 4.320 0.010 0.000 0.259 109 K C -0.038 176.448 176.600 -0.190 0.000 0.947 109 K CA -0.859 55.274 56.287 -0.257 0.000 0.819 109 K CB 1.928 34.299 32.500 -0.216 0.000 1.109 109 K HN 0.188 nan 8.250 nan 0.000 0.429 110 I N 4.270 124.820 120.570 -0.033 0.000 2.291 110 I HA 0.099 4.275 4.170 0.010 0.000 0.292 110 I C 0.250 176.441 176.117 0.123 0.000 1.064 110 I CA -0.442 60.953 61.300 0.158 0.000 1.269 110 I CB 0.147 38.222 38.000 0.126 0.000 1.418 110 I HN 0.403 nan 8.210 nan 0.000 0.485 111 H N 5.197 124.375 119.070 0.179 0.000 2.527 111 H HA 0.635 5.197 4.556 0.010 0.000 0.321 111 H C 0.342 175.798 175.328 0.212 0.000 1.087 111 H CA -0.120 56.031 56.048 0.171 0.000 1.337 111 H CB 1.807 31.619 29.762 0.085 0.000 1.440 111 H HN 0.821 nan 8.280 nan 0.000 0.490 112 G N 2.190 111.169 108.800 0.299 0.000 2.488 112 G HA2 0.094 4.060 3.960 0.010 0.000 0.301 112 G HA3 0.094 4.060 3.960 0.010 0.000 0.301 112 G C -1.614 173.246 174.900 -0.067 0.000 1.339 112 G CA -0.749 44.327 45.100 -0.040 0.000 0.803 112 G HN 0.473 nan 8.290 nan 0.000 0.482 113 D N 0.446 120.651 120.400 -0.325 0.000 2.344 113 D HA 0.451 5.097 4.640 0.010 0.000 0.239 113 D C -0.858 175.411 176.300 -0.052 0.000 1.064 113 D CA -0.207 53.736 54.000 -0.095 0.000 0.829 113 D CB 2.717 43.469 40.800 -0.080 0.000 1.129 113 D HN 0.247 nan 8.370 nan 0.000 0.506 114 L N 1.906 123.266 121.223 0.230 0.000 2.307 114 L HA 0.436 4.782 4.340 0.010 0.000 0.284 114 L C -0.615 176.415 176.870 0.267 0.000 1.023 114 L CA -0.031 54.995 54.840 0.310 0.000 0.810 114 L CB 1.899 44.190 42.059 0.386 0.000 1.231 114 L HN 0.149 nan 8.230 nan 0.000 0.423 115 T N 6.168 120.806 114.554 0.139 0.000 2.815 115 T HA 0.719 5.075 4.350 0.010 0.000 0.289 115 T C -1.063 173.654 174.700 0.028 0.000 1.000 115 T CA -0.283 61.894 62.100 0.129 0.000 0.958 115 T CB 0.898 69.813 68.868 0.079 0.000 0.944 115 T HN 0.314 nan 8.240 nan 0.000 0.442 116 L N 2.732 123.979 121.223 0.040 0.000 2.445 116 L HA 0.505 4.852 4.340 0.010 0.000 0.262 116 L C 0.599 177.490 176.870 0.035 0.000 0.974 116 L CA -0.448 54.367 54.840 -0.042 0.000 0.822 116 L CB 1.275 43.140 42.059 -0.323 0.000 1.339 116 L HN 0.862 nan 8.230 nan 0.000 0.409 117 H N 2.884 121.826 119.070 -0.213 0.000 2.822 117 H HA -0.233 4.329 4.556 0.011 0.000 0.295 117 H C 1.046 175.749 175.328 -1.042 0.000 1.151 117 H CA 1.489 57.174 56.048 -0.605 0.000 1.151 117 H CB -0.247 29.366 29.762 -0.248 0.000 1.343 117 H HN 1.058 nan 8.280 nan 0.000 0.382 118 G N -1.157 107.189 108.800 -0.757 0.000 2.141 118 G HA2 -0.255 3.711 3.960 0.010 0.000 0.231 118 G HA3 -0.255 3.711 3.960 0.010 0.000 0.231 118 G C 0.036 174.887 174.900 -0.082 0.000 0.984 118 G CA 0.274 45.120 45.100 -0.423 0.000 0.660 118 G HN 0.550 nan 8.290 nan 0.000 0.525 119 V N 0.636 120.564 119.914 0.023 0.000 2.555 119 V HA 0.783 4.910 4.120 0.010 0.000 0.302 119 V C 0.241 176.455 176.094 0.200 0.000 1.038 119 V CA -0.338 62.021 62.300 0.099 0.000 0.887 119 V CB 1.969 33.853 31.823 0.102 0.000 0.991 119 V HN 0.275 nan 8.190 nan 0.000 0.434 120 T N 4.741 119.360 114.554 0.108 0.000 2.807 120 T HA 0.650 5.006 4.350 0.010 0.000 0.279 120 T C -0.527 174.206 174.700 0.055 0.000 0.993 120 T CA -0.791 61.395 62.100 0.143 0.000 0.970 120 T CB 1.398 70.313 68.868 0.079 0.000 0.950 120 T HN 0.480 nan 8.240 nan 0.000 0.441 121 K N 2.629 123.098 120.400 0.115 0.000 2.508 121 K HA 0.517 4.844 4.320 0.010 0.000 0.260 121 K C -2.957 173.713 176.600 0.118 0.000 0.949 121 K CA -2.408 53.879 56.287 -0.000 0.000 0.834 121 K CB 2.194 34.532 32.500 -0.268 0.000 1.365 121 K HN 0.273 nan 8.250 nan 0.000 0.437 122 P HA 0.188 nan 4.420 nan 0.000 0.281 122 P C -0.447 176.955 177.300 0.170 0.000 1.252 122 P CA -0.433 62.741 63.100 0.123 0.000 0.778 122 P CB 0.779 32.533 31.700 0.091 0.000 0.895 123 V N 1.373 121.431 119.914 0.240 0.000 2.876 123 V HA 0.652 4.778 4.120 0.010 0.000 0.312 123 V C -0.544 175.661 176.094 0.185 0.000 1.085 123 V CA -1.086 61.352 62.300 0.229 0.000 0.945 123 V CB 2.141 34.135 31.823 0.286 0.000 1.017 123 V HN 0.213 nan 8.190 nan 0.000 0.428 124 V N 4.244 124.190 119.914 0.052 0.000 2.459 124 V HA 0.614 4.740 4.120 0.010 0.000 0.295 124 V C -0.639 175.416 176.094 -0.064 0.000 1.029 124 V CA -0.466 61.773 62.300 -0.101 0.000 0.874 124 V CB 1.280 32.954 31.823 -0.247 0.000 0.985 124 V HN 0.722 nan 8.190 nan 0.000 0.438 125 L N 3.426 124.604 121.223 -0.076 0.000 2.333 125 L HA 0.560 4.907 4.340 0.010 0.000 0.280 125 L C -0.087 176.726 176.870 -0.094 0.000 1.004 125 L CA -0.606 54.184 54.840 -0.084 0.000 0.820 125 L CB 1.565 43.552 42.059 -0.120 0.000 1.247 125 L HN 0.684 nan 8.230 nan 0.000 0.416 126 E N 1.945 122.097 120.200 -0.080 0.000 2.290 126 E HA 0.614 4.970 4.350 0.010 0.000 0.277 126 E C -0.699 175.864 176.600 -0.062 0.000 1.035 126 E CA -0.034 56.324 56.400 -0.070 0.000 0.873 126 E CB 1.069 30.736 29.700 -0.055 0.000 1.029 126 E HN 0.648 nan 8.360 nan 0.000 0.419 127 A N 4.690 127.485 122.820 -0.042 0.000 2.337 127 A HA 0.655 4.982 4.320 0.010 0.000 0.331 127 A C -0.853 176.722 177.584 -0.015 0.000 1.137 127 A CA -0.707 51.307 52.037 -0.037 0.000 0.807 127 A CB 1.079 20.086 19.000 0.012 0.000 1.250 127 A HN 0.533 nan 8.150 nan 0.000 0.468 128 K N 2.106 122.485 120.400 -0.036 0.000 2.541 128 K HA 0.513 4.840 4.320 0.010 0.000 0.250 128 K C -1.676 174.894 176.600 -0.049 0.000 0.950 128 K CA -0.548 55.722 56.287 -0.027 0.000 0.805 128 K CB 0.952 33.436 32.500 -0.026 0.000 1.166 128 K HN 0.543 nan 8.250 nan 0.000 0.430 129 I N 4.199 124.737 120.570 -0.053 0.000 2.339 129 I HA 0.271 4.447 4.170 0.010 0.000 0.290 129 I C -0.346 175.721 176.117 -0.082 0.000 0.994 129 I CA -0.674 60.572 61.300 -0.089 0.000 1.191 129 I CB 1.517 39.444 38.000 -0.121 0.000 1.343 129 I HN 0.561 nan 8.210 nan 0.000 0.458 130 Q N 5.405 125.147 119.800 -0.096 0.000 2.347 130 Q HA 0.821 5.167 4.340 0.010 0.000 0.262 130 Q C -0.691 175.206 176.000 -0.172 0.000 0.980 130 Q CA -0.539 55.197 55.803 -0.112 0.000 0.867 130 Q CB 2.734 31.415 28.738 -0.095 0.000 1.242 130 Q HN 0.773 nan 8.270 nan 0.000 0.453 131 A N 3.877 126.601 122.820 -0.160 0.000 2.590 131 A HA 0.661 4.988 4.320 0.010 0.000 0.296 131 A C -2.787 174.727 177.584 -0.116 0.000 1.050 131 A CA -1.089 50.847 52.037 -0.169 0.000 0.697 131 A CB 1.359 20.274 19.000 -0.142 0.000 1.277 131 A HN 0.430 nan 8.150 nan 0.000 0.411 132 P HA 0.546 nan 4.420 nan 0.000 0.280 132 P C -0.973 176.187 177.300 -0.234 0.000 1.244 132 P CA -0.169 62.852 63.100 -0.133 0.000 0.784 132 P CB 0.884 32.544 31.700 -0.067 0.000 0.913 133 L N 2.348 123.317 121.223 -0.424 0.000 2.322 133 L HA 0.497 4.844 4.340 0.010 0.000 0.269 133 L C 0.340 176.935 176.870 -0.458 0.000 1.012 133 L CA -0.592 53.866 54.840 -0.637 0.000 0.815 133 L CB 1.492 42.708 42.059 -1.405 0.000 1.295 133 L HN 0.510 nan 8.230 nan 0.000 0.438 134 Q N 1.837 121.531 119.800 -0.177 0.000 2.330 134 Q HA 0.256 4.602 4.340 0.010 0.000 0.269 134 Q C -0.455 175.751 176.000 0.342 0.000 1.022 134 Q CA -0.586 55.269 55.803 0.087 0.000 0.796 134 Q CB 1.549 30.318 28.738 0.051 0.000 1.271 134 Q HN 0.535 nan 8.270 nan 0.000 0.450 135 N N 5.673 124.637 118.700 0.438 0.000 2.429 135 N HA 0.016 4.762 4.740 0.010 0.000 0.271 135 N C -1.738 173.880 175.510 0.181 0.000 1.272 135 N CA -1.016 52.214 53.050 0.300 0.000 0.921 135 N CB 1.127 39.745 38.487 0.217 0.000 1.128 135 N HN 0.548 nan 8.380 nan 0.000 0.481 136 P HA -0.167 nan 4.420 nan 0.000 0.218 136 P C 1.163 178.507 177.300 0.074 0.000 1.146 136 P CA 1.229 64.388 63.100 0.098 0.000 0.813 136 P CB 0.428 32.177 31.700 0.083 0.000 0.778 137 M N 0.866 120.508 119.600 0.070 0.000 2.131 137 M HA -0.065 4.421 4.480 0.010 0.000 0.253 137 M C 1.476 177.810 176.300 0.056 0.000 1.107 137 M CA 1.876 57.207 55.300 0.051 0.000 1.147 137 M CB -1.137 31.485 32.600 0.036 0.000 1.279 137 M HN -0.061 nan 8.290 nan 0.000 0.432 138 N N -0.781 117.962 118.700 0.070 0.000 2.314 138 N HA 0.019 4.765 4.740 0.010 0.000 0.200 138 N C -0.245 175.318 175.510 0.089 0.000 1.135 138 N CA 0.178 53.270 53.050 0.070 0.000 0.835 138 N CB -0.010 38.516 38.487 0.064 0.000 0.989 138 N HN 0.085 nan 8.380 nan 0.000 0.478 139 K N -1.146 119.314 120.400 0.100 0.000 3.363 139 K HA -0.237 4.089 4.320 0.010 0.000 0.313 139 K C -0.601 176.068 176.600 0.115 0.000 1.259 139 K CA 0.935 57.279 56.287 0.096 0.000 0.942 139 K CB -1.985 30.553 32.500 0.064 0.000 1.229 139 K HN 0.577 nan 8.250 nan 0.000 0.440 140 K N 1.562 122.058 120.400 0.160 0.000 2.270 140 K HA 0.147 4.473 4.320 0.010 0.000 0.276 140 K C 0.539 177.255 176.600 0.194 0.000 1.023 140 K CA -0.250 56.149 56.287 0.188 0.000 0.955 140 K CB 0.757 33.420 32.500 0.271 0.000 0.975 140 K HN 0.129 nan 8.250 nan 0.000 0.471 141 E N 3.126 123.403 120.200 0.128 0.000 2.338 141 E HA 0.168 4.524 4.350 0.010 0.000 0.272 141 E C -1.006 175.632 176.600 0.063 0.000 1.029 141 E CA -0.346 56.098 56.400 0.073 0.000 0.872 141 E CB 0.470 30.185 29.700 0.024 0.000 1.015 141 E HN 0.384 nan 8.360 nan 0.000 0.417 142 F N 1.722 121.540 119.950 -0.220 0.000 2.824 142 F HA 0.621 5.154 4.527 0.010 0.000 0.330 142 F C -1.293 174.462 175.800 -0.075 0.000 1.175 142 F CA -1.336 56.493 58.000 -0.286 0.000 0.974 142 F CB 0.924 39.358 39.000 -0.942 0.000 1.430 142 F HN 0.388 nan 8.300 nan 0.000 0.507 143 M N 0.968 120.553 119.600 -0.026 0.000 2.531 143 M HA 0.814 5.300 4.480 0.010 0.000 0.286 143 M C -2.263 174.052 176.300 0.025 0.000 1.232 143 M CA -0.961 54.222 55.300 -0.196 0.000 0.877 143 M CB 2.269 34.692 32.600 -0.295 0.000 1.726 143 M HN 0.415 nan 8.290 nan 0.000 0.463 144 V N 2.780 122.674 119.914 -0.033 0.000 2.398 144 V HA 0.592 4.718 4.120 0.010 0.000 0.286 144 V C -0.907 175.177 176.094 -0.016 0.000 1.026 144 V CA -0.608 61.728 62.300 0.061 0.000 0.868 144 V CB 1.636 33.516 31.823 0.095 0.000 0.982 144 V HN 0.829 nan 8.190 nan 0.000 0.443 145 L N 5.221 126.448 121.223 0.006 0.000 2.349 145 L HA 0.585 4.931 4.340 0.010 0.000 0.278 145 L C -0.564 176.302 176.870 -0.006 0.000 0.996 145 L CA -0.188 54.630 54.840 -0.037 0.000 0.825 145 L CB 1.464 43.495 42.059 -0.046 0.000 1.243 145 L HN 0.634 nan 8.230 nan 0.000 0.412 146 Q N 4.395 124.175 119.800 -0.033 0.000 2.333 146 Q HA 0.742 5.088 4.340 0.010 0.000 0.267 146 Q C -1.145 174.824 176.000 -0.051 0.000 1.012 146 Q CA -0.762 55.031 55.803 -0.017 0.000 0.824 146 Q CB 2.647 31.381 28.738 -0.008 0.000 1.290 146 Q HN 0.731 nan 8.270 nan 0.000 0.449 147 A N 2.817 125.614 122.820 -0.039 0.000 2.398 147 A HA 0.614 4.941 4.320 0.010 0.000 0.301 147 A C -1.040 176.523 177.584 -0.036 0.000 1.041 147 A CA -0.605 51.390 52.037 -0.070 0.000 0.711 147 A CB 1.461 20.386 19.000 -0.124 0.000 1.240 147 A HN 0.720 nan 8.150 nan 0.000 0.420 148 E N 0.745 120.919 120.200 -0.042 0.000 2.266 148 E HA 0.700 5.056 4.350 0.010 0.000 0.268 148 E C 0.016 176.598 176.600 -0.030 0.000 0.879 148 E CA -0.706 55.680 56.400 -0.024 0.000 0.762 148 E CB 2.619 32.307 29.700 -0.020 0.000 1.199 148 E HN 0.991 nan 8.360 nan 0.000 0.422 149 G N 1.289 110.082 108.800 -0.011 0.000 2.561 149 G HA2 0.567 4.533 3.960 0.010 0.000 0.310 149 G HA3 0.567 4.533 3.960 0.010 0.000 0.310 149 G C -1.713 173.203 174.900 0.026 0.000 1.292 149 G CA -0.853 44.245 45.100 -0.003 0.000 0.811 149 G HN 0.432 nan 8.290 nan 0.000 0.482 150 K N -1.252 119.173 120.400 0.041 0.000 2.546 150 K HA 0.755 5.081 4.320 0.010 0.000 0.264 150 K C -0.819 175.836 176.600 0.091 0.000 0.937 150 K CA -0.889 55.436 56.287 0.063 0.000 0.833 150 K CB 2.205 34.736 32.500 0.053 0.000 1.378 150 K HN 0.997 nan 8.250 nan 0.000 0.432 151 I N -1.702 118.937 120.570 0.116 0.000 3.145 151 I HA 0.574 4.751 4.170 0.010 0.000 0.313 151 I C -1.165 175.045 176.117 0.155 0.000 1.122 151 I CA -1.097 60.312 61.300 0.181 0.000 0.987 151 I CB 2.189 40.360 38.000 0.284 0.000 1.236 151 I HN 0.597 nan 8.210 nan 0.000 0.453 152 N N 2.011 120.815 118.700 0.172 0.000 2.437 152 N HA 0.256 5.002 4.740 0.010 0.000 0.259 152 N C 0.857 176.481 175.510 0.190 0.000 0.983 152 N CA -0.615 52.509 53.050 0.124 0.000 0.937 152 N CB 1.421 39.945 38.487 0.062 0.000 1.122 152 N HN 0.823 nan 8.380 nan 0.000 0.499 153 R N 3.270 123.851 120.500 0.135 0.000 2.139 153 R HA -0.122 4.224 4.340 0.010 0.000 0.243 153 R C 0.887 177.246 176.300 0.098 0.000 1.145 153 R CA 1.244 57.409 56.100 0.109 0.000 0.976 153 R CB -0.086 30.215 30.300 0.002 0.000 0.866 153 R HN 0.411 nan 8.270 nan 0.000 0.449 154 K N 0.444 120.873 120.400 0.048 0.000 2.211 154 K HA -0.079 4.247 4.320 0.010 0.000 0.203 154 K C 1.176 177.760 176.600 -0.027 0.000 1.050 154 K CA 1.352 57.636 56.287 -0.005 0.000 0.945 154 K CB 0.012 32.504 32.500 -0.014 0.000 0.732 154 K HN 0.209 nan 8.250 nan 0.000 0.451 155 D N 0.112 120.493 120.400 -0.031 0.000 2.263 155 D HA -0.122 4.524 4.640 0.010 0.000 0.208 155 D C 0.902 176.982 176.300 -0.366 0.000 0.971 155 D CA 1.090 54.968 54.000 -0.204 0.000 0.867 155 D CB -0.019 40.611 40.800 -0.283 0.000 0.929 155 D HN 0.184 nan 8.370 nan 0.000 0.492 156 F N -0.882 119.030 119.950 -0.063 0.000 2.695 156 F HA 0.303 4.833 4.527 0.006 0.000 0.303 156 F C 1.739 177.463 175.800 -0.126 0.000 1.091 156 F CA 0.060 58.018 58.000 -0.070 0.000 1.300 156 F CB 0.546 39.507 39.000 -0.064 0.000 1.071 156 F HN -0.043 nan 8.300 nan 0.000 0.578 157 G N 1.539 110.319 108.800 -0.034 0.000 2.160 157 G HA2 -0.307 3.659 3.960 0.010 0.000 0.244 157 G HA3 -0.307 3.659 3.960 0.010 0.000 0.244 157 G C -0.033 174.621 174.900 -0.409 0.000 1.022 157 G CA -0.255 44.754 45.100 -0.152 0.000 0.741 157 G HN 0.316 nan 8.290 nan 0.000 0.508 158 I N 0.658 121.018 120.570 -0.352 0.000 2.312 158 I HA 0.509 4.685 4.170 0.010 0.000 0.290 158 I C 1.394 177.336 176.117 -0.293 0.000 1.008 158 I CA 0.574 61.591 61.300 -0.471 0.000 1.226 158 I CB 1.348 39.034 38.000 -0.523 0.000 1.371 158 I HN 0.794 nan 8.210 nan 0.000 0.468 159 G N 5.007 113.565 108.800 -0.402 0.000 2.225 159 G HA2 -0.277 3.689 3.960 0.010 0.000 0.264 159 G HA3 -0.277 3.689 3.960 0.010 0.000 0.264 159 G C 0.988 175.793 174.900 -0.157 0.000 1.060 159 G CA 0.005 44.818 45.100 -0.478 0.000 0.833 159 G HN 0.720 nan 8.290 nan 0.000 0.498 160 K N -0.564 119.738 120.400 -0.163 0.000 2.173 160 K HA -0.188 4.138 4.320 0.010 0.000 0.207 160 K C 2.709 179.238 176.600 -0.118 0.000 1.046 160 K CA 2.012 58.233 56.287 -0.109 0.000 0.929 160 K CB -0.222 32.217 32.500 -0.102 0.000 0.720 160 K HN 0.725 nan 8.250 nan 0.000 0.453 161 T N -1.829 112.604 114.554 -0.202 0.000 3.148 161 T HA 0.041 4.397 4.350 0.010 0.000 0.253 161 T C 0.372 174.777 174.700 -0.492 0.000 1.134 161 T CA -0.037 61.855 62.100 -0.347 0.000 1.051 161 T CB -0.175 68.427 68.868 -0.444 0.000 0.959 161 T HN -0.129 nan 8.240 nan 0.000 0.525 162 F N 2.344 122.205 119.950 -0.148 0.000 2.411 162 F HA 0.560 5.092 4.527 0.008 0.000 0.352 162 F C 0.851 176.641 175.800 -0.016 0.000 1.123 162 F CA -1.132 56.832 58.000 -0.061 0.000 1.044 162 F CB 1.558 40.529 39.000 -0.049 0.000 1.135 162 F HN 0.011 nan 8.300 nan 0.000 0.461 163 S N 1.722 117.504 115.700 0.136 0.000 2.579 163 S HA -0.049 4.427 4.470 0.010 0.000 0.275 163 S C 1.171 175.839 174.600 0.115 0.000 1.345 163 S CA -0.354 57.899 58.200 0.090 0.000 1.031 163 S CB 0.621 63.859 63.200 0.063 0.000 0.892 163 S HN 0.801 nan 8.310 nan 0.000 0.529 164 D N 2.645 123.085 120.400 0.067 0.000 2.310 164 D HA 0.005 4.651 4.640 0.010 0.000 0.212 164 D C 1.570 177.896 176.300 0.042 0.000 0.965 164 D CA 1.322 55.353 54.000 0.052 0.000 0.879 164 D CB -0.193 40.621 40.800 0.023 0.000 0.921 164 D HN 0.591 nan 8.370 nan 0.000 0.510 165 A N -0.705 122.145 122.820 0.050 0.000 2.178 165 A HA 0.175 4.502 4.320 0.010 0.000 0.211 165 A C 1.969 179.631 177.584 0.130 0.000 1.157 165 A CA 0.358 52.417 52.037 0.036 0.000 0.780 165 A CB 0.230 19.236 19.000 0.011 0.000 0.828 165 A HN 0.217 nan 8.150 nan 0.000 0.476 166 V N -1.189 118.837 119.914 0.186 0.000 2.627 166 V HA 0.083 4.209 4.120 0.010 0.000 0.239 166 V C 0.426 176.613 176.094 0.156 0.000 1.077 166 V CA 0.852 63.333 62.300 0.301 0.000 1.103 166 V CB 0.352 32.403 31.823 0.380 0.000 0.802 166 V HN 0.129 nan 8.190 nan 0.000 0.482 167 V N 1.249 121.260 119.914 0.163 0.000 2.407 167 V HA 0.672 4.798 4.120 0.010 0.000 0.291 167 V C 0.570 176.719 176.094 0.091 0.000 1.018 167 V CA -0.669 61.700 62.300 0.115 0.000 0.842 167 V CB 0.719 32.612 31.823 0.115 0.000 0.996 167 V HN 0.403 nan 8.190 nan 0.000 0.426 168 G N 2.730 111.566 108.800 0.060 0.000 2.287 168 G HA2 0.015 3.981 3.960 0.010 0.000 0.235 168 G HA3 0.015 3.981 3.960 0.010 0.000 0.235 168 G C 0.560 175.493 174.900 0.055 0.000 1.258 168 G CA -0.099 45.029 45.100 0.046 0.000 0.884 168 G HN 0.787 nan 8.290 nan 0.000 0.518 169 D N 0.633 121.061 120.400 0.047 0.000 2.183 169 D HA -0.067 4.580 4.640 0.010 0.000 0.203 169 D C 1.113 177.444 176.300 0.052 0.000 0.969 169 D CA 0.886 54.914 54.000 0.046 0.000 0.842 169 D CB 0.366 41.186 40.800 0.034 0.000 0.957 169 D HN 0.690 nan 8.370 nan 0.000 0.484 170 E N 1.040 121.269 120.200 0.048 0.000 2.289 170 E HA 0.256 4.612 4.350 0.010 0.000 0.278 170 E C -1.135 175.506 176.600 0.068 0.000 1.032 170 E CA -0.265 56.169 56.400 0.056 0.000 0.854 170 E CB 1.087 30.814 29.700 0.044 0.000 1.046 170 E HN -0.283 nan 8.360 nan 0.000 0.409 171 V N 5.510 125.473 119.914 0.082 0.000 2.444 171 V HA 0.241 4.367 4.120 0.010 0.000 0.294 171 V C -0.206 175.956 176.094 0.112 0.000 1.022 171 V CA -0.877 61.487 62.300 0.106 0.000 0.850 171 V CB 1.493 33.374 31.823 0.096 0.000 0.992 171 V HN 0.665 nan 8.190 nan 0.000 0.426 172 K N 5.238 125.712 120.400 0.122 0.000 2.201 172 K HA 0.543 4.869 4.320 0.010 0.000 0.278 172 K C -1.093 175.591 176.600 0.140 0.000 1.027 172 K CA -0.537 55.809 56.287 0.099 0.000 0.909 172 K CB 0.932 33.473 32.500 0.068 0.000 1.062 172 K HN 0.459 nan 8.250 nan 0.000 0.465 173 I N 3.810 124.445 120.570 0.109 0.000 2.404 173 I HA 0.279 4.455 4.170 0.010 0.000 0.293 173 I C -0.495 175.679 176.117 0.095 0.000 0.992 173 I CA -0.676 60.700 61.300 0.127 0.000 1.149 173 I CB 1.353 39.389 38.000 0.061 0.000 1.315 173 I HN 0.731 nan 8.210 nan 0.000 0.446 174 E N 6.696 126.983 120.200 0.146 0.000 2.246 174 E HA 0.589 4.945 4.350 0.010 0.000 0.266 174 E C -1.234 175.463 176.600 0.162 0.000 0.880 174 E CA -0.690 55.784 56.400 0.124 0.000 0.762 174 E CB 2.727 32.487 29.700 0.099 0.000 1.180 174 E HN 0.379 nan 8.360 nan 0.000 0.416 175 L N 2.921 124.197 121.223 0.088 0.000 2.287 175 L HA 0.493 4.839 4.340 0.010 0.000 0.287 175 L C -0.313 176.610 176.870 0.089 0.000 1.022 175 L CA -0.719 54.157 54.840 0.061 0.000 0.814 175 L CB 1.044 43.141 42.059 0.063 0.000 1.217 175 L HN 0.382 nan 8.230 nan 0.000 0.420 176 K N 5.943 126.408 120.400 0.107 0.000 2.572 176 K HA 0.600 4.927 4.320 0.010 0.000 0.244 176 K C -1.330 175.343 176.600 0.121 0.000 0.965 176 K CA -0.334 56.031 56.287 0.130 0.000 0.943 176 K CB 1.659 34.283 32.500 0.206 0.000 1.154 176 K HN 0.464 nan 8.250 nan 0.000 0.447 177 L N 2.264 123.561 121.223 0.124 0.000 2.362 177 L HA 0.462 4.808 4.340 0.010 0.000 0.275 177 L C -0.273 176.704 176.870 0.179 0.000 0.998 177 L CA -0.916 54.020 54.840 0.159 0.000 0.820 177 L CB 1.959 44.123 42.059 0.175 0.000 1.270 177 L HN 0.432 nan 8.230 nan 0.000 0.415 178 E N 2.421 122.750 120.200 0.216 0.000 2.151 178 E HA 0.696 5.053 4.350 0.010 0.000 0.275 178 E C -0.786 176.011 176.600 0.328 0.000 0.936 178 E CA -0.661 55.900 56.400 0.268 0.000 0.777 178 E CB 2.395 32.234 29.700 0.231 0.000 1.108 178 E HN 0.649 nan 8.360 nan 0.000 0.401 179 A N 3.617 126.645 122.820 0.346 0.000 2.359 179 A HA 0.495 4.821 4.320 0.010 0.000 0.303 179 A C -1.570 176.345 177.584 0.552 0.000 1.066 179 A CA -0.566 51.720 52.037 0.415 0.000 0.730 179 A CB 0.541 19.706 19.000 0.276 0.000 1.211 179 A HN 0.623 nan 8.150 nan 0.000 0.439 180 Y N 1.789 122.293 120.300 0.340 0.000 2.320 180 Y HA 0.501 5.057 4.550 0.010 0.000 0.334 180 Y C 1.133 177.122 175.900 0.149 0.000 1.055 180 Y CA -0.030 58.246 58.100 0.293 0.000 1.143 180 Y CB 1.681 40.229 38.460 0.146 0.000 1.193 180 Y HN 0.922 nan 8.280 nan 0.000 0.477 181 A N 0.000 122.844 122.820 0.041 0.000 2.254 181 A HA 0.000 4.326 4.320 0.010 0.000 0.244 181 A CA 0.000 51.812 52.037 -0.375 0.000 0.836 181 A CB 0.000 18.750 19.000 -0.416 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486