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 2z4k_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.404 56.400 0.007 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 1.807 123.035 121.223 0.007 0.000 2.491 10 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 10 L C -1.325 175.550 176.870 0.008 0.000 0.971 10 L CA -0.487 54.357 54.840 0.006 0.000 0.857 10 L CB 2.060 44.120 42.059 0.002 0.000 1.226 10 L HN 0.139 nan 8.230 nan 0.000 0.408 11 Q N 3.179 122.986 119.800 0.012 0.000 2.368 11 Q HA 0.339 4.679 4.340 -0.000 0.000 0.256 11 Q C -0.952 175.057 176.000 0.014 0.000 0.980 11 Q CA -0.391 55.421 55.803 0.015 0.000 0.887 11 Q CB 1.963 30.713 28.738 0.021 0.000 1.221 11 Q HN 0.472 nan 8.270 nan 0.000 0.458 12 E N 2.508 122.716 120.200 0.013 0.000 2.113 12 E HA 0.316 4.666 4.350 -0.000 0.000 0.273 12 E C -0.962 175.649 176.600 0.017 0.000 0.924 12 E CA -0.613 55.796 56.400 0.014 0.000 0.764 12 E CB 1.228 30.933 29.700 0.009 0.000 1.104 12 E HN 0.049 nan 8.360 nan 0.000 0.406 13 K N 2.794 123.208 120.400 0.024 0.000 2.358 13 K HA 0.255 4.575 4.320 -0.000 0.000 0.260 13 K C -1.091 175.529 176.600 0.033 0.000 0.956 13 K CA -0.638 55.664 56.287 0.025 0.000 0.834 13 K CB 0.904 33.418 32.500 0.024 0.000 1.102 13 K HN 0.354 nan 8.250 nan 0.000 0.431 14 L N 7.697 128.938 121.223 0.029 0.000 2.312 14 L HA 0.187 4.527 4.340 -0.000 0.000 0.287 14 L C 0.723 177.617 176.870 0.040 0.000 1.091 14 L CA 0.340 55.203 54.840 0.037 0.000 0.846 14 L CB -0.249 41.826 42.059 0.026 0.000 1.219 14 L HN 0.884 nan 8.230 nan 0.000 0.439 15 I N 4.249 124.851 120.570 0.052 0.000 2.069 15 I HA -0.213 3.957 4.170 -0.000 0.000 0.237 15 I C 1.080 177.224 176.117 0.045 0.000 1.053 15 I CA 1.518 62.845 61.300 0.044 0.000 1.311 15 I CB -0.153 37.875 38.000 0.047 0.000 1.030 15 I HN 0.783 nan 8.210 nan 0.000 0.398 16 A N -0.936 121.924 122.820 0.065 0.000 2.515 16 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 16 A C -1.572 176.074 177.584 0.104 0.000 1.065 16 A CA -0.388 51.690 52.037 0.069 0.000 0.641 16 A CB 1.330 20.365 19.000 0.059 0.000 1.306 16 A HN -0.065 nan 8.150 nan 0.000 0.441 17 V N 1.051 121.028 119.914 0.106 0.000 2.668 17 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 17 V C -0.969 175.237 176.094 0.187 0.000 1.071 17 V CA -0.573 61.817 62.300 0.150 0.000 0.894 17 V CB 1.652 33.533 31.823 0.096 0.000 1.008 17 V HN 0.996 nan 8.190 nan 0.000 0.425 18 N N 4.688 123.527 118.700 0.230 0.000 2.477 18 N HA 0.524 5.264 4.740 -0.000 0.000 0.284 18 N C 0.592 176.260 175.510 0.263 0.000 1.182 18 N CA -0.762 52.413 53.050 0.209 0.000 0.949 18 N CB 1.872 40.458 38.487 0.164 0.000 1.204 18 N HN 0.751 nan 8.380 nan 0.000 0.526 19 R N 0.999 121.592 120.500 0.156 0.000 2.054 19 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 19 R C -0.433 175.773 176.300 -0.157 0.000 1.176 19 R CA 0.717 56.776 56.100 -0.067 0.000 0.934 19 R CB -0.182 30.071 30.300 -0.078 0.000 0.828 19 R HN 0.405 nan 8.270 nan 0.000 0.441 20 V N -0.408 119.467 119.914 -0.065 0.000 3.494 20 V HA -0.195 3.925 4.120 -0.000 0.000 0.500 20 V C -0.780 175.261 176.094 -0.088 0.000 0.682 20 V CA 0.899 63.171 62.300 -0.047 0.000 2.050 20 V CB -0.765 31.050 31.823 -0.014 0.000 2.483 20 V HN 0.718 nan 8.190 nan 0.000 0.507 21 S N 3.238 118.906 115.700 -0.054 0.000 2.627 21 S HA 0.870 5.340 4.470 -0.000 0.000 0.283 21 S C -0.862 173.702 174.600 -0.060 0.000 1.127 21 S CA -0.165 57.999 58.200 -0.060 0.000 0.863 21 S CB 2.306 65.487 63.200 -0.031 0.000 1.121 21 S HN 1.069 nan 8.310 nan 0.000 0.479 22 K N 2.302 122.652 120.400 -0.084 0.000 2.814 22 K HA 0.249 4.569 4.320 -0.000 0.000 0.205 22 K C -0.651 175.900 176.600 -0.082 0.000 1.093 22 K CA -0.291 55.949 56.287 -0.078 0.000 1.035 22 K CB 1.005 33.448 32.500 -0.095 0.000 1.220 22 K HN 0.713 nan 8.250 nan 0.000 0.576 23 T N 1.640 116.162 114.554 -0.054 0.000 2.901 23 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 23 T C 0.045 174.720 174.700 -0.043 0.000 1.012 23 T CA -0.072 62.001 62.100 -0.045 0.000 1.135 23 T CB 0.439 69.292 68.868 -0.024 0.000 0.936 23 T HN 0.346 nan 8.240 nan 0.000 0.539 24 V N 3.006 122.893 119.914 -0.044 0.000 3.112 24 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 24 V C 1.510 177.587 176.094 -0.028 0.000 1.364 24 V CA -0.516 61.762 62.300 -0.037 0.000 1.058 24 V CB 1.451 33.245 31.823 -0.047 0.000 1.079 24 V HN 0.878 nan 8.190 nan 0.000 0.463 25 K N 0.660 121.046 120.400 -0.023 0.000 2.071 25 K HA -0.207 4.113 4.320 -0.000 0.000 0.217 25 K C 1.789 178.380 176.600 -0.015 0.000 1.054 25 K CA 2.602 58.879 56.287 -0.017 0.000 0.937 25 K CB -1.429 31.062 32.500 -0.015 0.000 0.719 25 K HN 1.138 nan 8.250 nan 0.000 0.454 26 G N 1.109 109.897 108.800 -0.020 0.000 2.433 26 G HA2 0.166 4.126 3.960 -0.000 0.000 0.216 26 G HA3 0.166 4.126 3.960 -0.000 0.000 0.216 26 G C 0.746 175.640 174.900 -0.011 0.000 1.186 26 G CA 0.997 46.088 45.100 -0.015 0.000 0.779 26 G HN 0.815 nan 8.290 nan 0.000 0.543 27 G N -1.267 107.520 108.800 -0.022 0.000 2.336 27 G HA2 0.418 4.378 3.960 -0.000 0.000 0.286 27 G HA3 0.418 4.378 3.960 -0.000 0.000 0.286 27 G C -0.694 174.186 174.900 -0.034 0.000 1.269 27 G CA -0.303 44.789 45.100 -0.012 0.000 0.873 27 G HN 0.621 nan 8.290 nan 0.000 0.494 28 R N -0.833 119.657 120.500 -0.017 0.000 2.707 28 R HA 0.641 4.981 4.340 -0.000 0.000 0.270 28 R C -0.617 175.594 176.300 -0.147 0.000 1.083 28 R CA -0.245 55.830 56.100 -0.042 0.000 1.182 28 R CB 0.666 30.975 30.300 0.014 0.000 1.084 28 R HN 0.333 nan 8.270 nan 0.000 0.528 29 I N 3.994 124.428 120.570 -0.227 0.000 2.537 29 I HA 0.202 4.372 4.170 -0.000 0.000 0.276 29 I C -0.445 175.396 176.117 -0.461 0.000 1.063 29 I CA -1.046 59.956 61.300 -0.498 0.000 1.144 29 I CB 0.665 38.454 38.000 -0.351 0.000 1.252 29 I HN 0.582 nan 8.210 nan 0.000 0.480 30 F N 3.587 123.477 119.950 -0.100 0.000 2.650 30 F HA 0.312 4.839 4.527 -0.000 0.000 0.355 30 F C 0.835 176.502 175.800 -0.223 0.000 1.163 30 F CA 0.291 58.180 58.000 -0.185 0.000 1.374 30 F CB -0.050 38.846 39.000 -0.173 0.000 1.065 30 F HN 0.382 nan 8.300 nan 0.000 0.616 31 S N 0.294 115.851 115.700 -0.239 0.000 2.757 31 S HA 0.812 5.282 4.470 -0.000 0.000 0.285 31 S C -2.093 172.163 174.600 -0.572 0.000 1.196 31 S CA -0.827 57.230 58.200 -0.238 0.000 0.856 31 S CB 0.924 64.046 63.200 -0.129 0.000 1.212 31 S HN 0.499 nan 8.310 nan 0.000 0.516 32 F N 1.003 120.979 119.950 0.043 0.000 2.623 32 F HA 0.400 4.927 4.527 -0.000 0.000 0.323 32 F C -0.219 175.580 175.800 -0.002 0.000 1.158 32 F CA -0.407 57.614 58.000 0.035 0.000 1.030 32 F CB 2.043 41.065 39.000 0.036 0.000 1.280 32 F HN 0.563 nan 8.300 nan 0.000 0.474 33 T N 0.450 115.138 114.554 0.224 0.000 2.779 33 T HA 0.920 5.270 4.350 -0.000 0.000 0.280 33 T C -0.615 174.201 174.700 0.193 0.000 0.987 33 T CA -0.714 61.445 62.100 0.098 0.000 0.966 33 T CB 1.738 70.728 68.868 0.204 0.000 0.933 33 T HN 0.865 nan 8.240 nan 0.000 0.442 34 A N 3.361 126.237 122.820 0.093 0.000 2.356 34 A HA 0.760 5.080 4.320 -0.000 0.000 0.310 34 A C -1.002 176.759 177.584 0.296 0.000 1.075 34 A CA -0.914 51.226 52.037 0.170 0.000 0.746 34 A CB 1.354 20.399 19.000 0.075 0.000 1.221 34 A HN 0.920 nan 8.150 nan 0.000 0.443 35 L N 2.352 123.767 121.223 0.319 0.000 2.298 35 L HA 0.770 5.110 4.340 -0.000 0.000 0.284 35 L C -0.128 176.851 176.870 0.182 0.000 1.013 35 L CA 0.320 55.356 54.840 0.326 0.000 0.824 35 L CB 1.712 43.905 42.059 0.224 0.000 1.221 35 L HN 0.697 nan 8.230 nan 0.000 0.418 36 T N 4.981 119.633 114.554 0.163 0.000 2.881 36 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 36 T C -0.953 173.811 174.700 0.106 0.000 1.000 36 T CA -0.376 61.786 62.100 0.103 0.000 0.978 36 T CB 1.045 69.951 68.868 0.063 0.000 0.997 36 T HN 0.618 nan 8.240 nan 0.000 0.443 37 V N 2.744 122.713 119.914 0.091 0.000 2.532 37 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 37 V C -0.478 175.646 176.094 0.050 0.000 1.041 37 V CA -0.699 61.656 62.300 0.091 0.000 0.926 37 V CB 1.515 33.389 31.823 0.085 0.000 0.992 37 V HN 0.653 nan 8.190 nan 0.000 0.457 38 V N 3.768 123.706 119.914 0.040 0.000 2.407 38 V HA 0.820 4.940 4.120 -0.000 0.000 0.291 38 V C 0.672 176.777 176.094 0.018 0.000 1.018 38 V CA 0.281 62.593 62.300 0.020 0.000 0.842 38 V CB 1.458 33.283 31.823 0.005 0.000 0.996 38 V HN 1.296 nan 8.190 nan 0.000 0.426 39 G N 2.380 111.189 108.800 0.014 0.000 2.448 39 G HA2 0.484 4.444 3.960 -0.000 0.000 0.324 39 G HA3 0.484 4.444 3.960 -0.000 0.000 0.324 39 G C 0.439 175.344 174.900 0.007 0.000 1.203 39 G CA -0.190 44.916 45.100 0.008 0.000 0.954 39 G HN 0.701 nan 8.290 nan 0.000 0.480 40 D N 0.139 120.541 120.400 0.004 0.000 2.289 40 D HA 0.110 4.750 4.640 -0.000 0.000 0.207 40 D C 1.564 177.870 176.300 0.011 0.000 0.966 40 D CA 1.115 55.119 54.000 0.006 0.000 0.868 40 D CB 0.117 40.919 40.800 0.002 0.000 0.943 40 D HN 1.178 nan 8.370 nan 0.000 0.514 41 G N 0.727 109.533 108.800 0.010 0.000 2.218 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 41 G C 0.792 175.702 174.900 0.017 0.000 0.994 41 G CA 0.369 45.484 45.100 0.024 0.000 0.637 41 G HN 0.509 nan 8.290 nan 0.000 0.505 42 N N 0.215 118.915 118.700 0.000 0.000 3.251 42 N HA 0.241 4.981 4.740 -0.000 0.000 0.227 42 N C 1.660 177.156 175.510 -0.024 0.000 1.084 42 N CA 1.408 54.455 53.050 -0.006 0.000 1.167 42 N CB -0.045 38.445 38.487 0.005 0.000 1.548 42 N HN 0.573 nan 8.380 nan 0.000 0.592 43 G N 0.842 109.632 108.800 -0.017 0.000 4.110 43 G HA2 0.387 4.347 3.960 -0.000 0.000 0.292 43 G HA3 0.387 4.347 3.960 -0.000 0.000 0.292 43 G C -0.321 174.569 174.900 -0.015 0.000 1.020 43 G CA -0.224 44.864 45.100 -0.021 0.000 0.808 43 G HN 0.119 nan 8.290 nan 0.000 0.474 44 R N -0.273 120.220 120.500 -0.012 0.000 2.686 44 R HA 0.734 5.074 4.340 -0.000 0.000 0.283 44 R C -1.124 175.175 176.300 -0.002 0.000 0.978 44 R CA -0.656 55.441 56.100 -0.005 0.000 0.897 44 R CB 2.942 33.241 30.300 -0.002 0.000 1.192 44 R HN 0.136 nan 8.270 nan 0.000 0.457 45 V N -1.733 118.185 119.914 0.007 0.000 3.264 45 V HA 0.948 5.068 4.120 -0.000 0.000 0.294 45 V C -0.736 175.381 176.094 0.039 0.000 1.429 45 V CA -1.045 61.267 62.300 0.019 0.000 1.053 45 V CB 2.173 34.006 31.823 0.016 0.000 1.128 45 V HN 0.899 nan 8.190 nan 0.000 0.452 46 G N 1.529 110.363 108.800 0.056 0.000 2.455 46 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 46 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 46 G C -1.153 173.794 174.900 0.079 0.000 1.349 46 G CA -0.426 44.715 45.100 0.069 0.000 1.220 46 G HN 1.649 nan 8.290 nan 0.000 0.598 47 F N 1.683 121.628 119.950 -0.008 0.000 2.444 47 F HA 0.788 5.315 4.527 -0.000 0.000 0.331 47 F C 0.451 176.266 175.800 0.025 0.000 1.167 47 F CA -1.273 56.729 58.000 0.003 0.000 1.262 47 F CB 1.505 40.496 39.000 -0.014 0.000 1.196 47 F HN 0.591 nan 8.300 nan 0.000 0.583 48 G N 2.047 110.803 108.800 -0.072 0.000 2.753 48 G HA2 0.399 4.359 3.960 -0.000 0.000 0.282 48 G HA3 0.399 4.359 3.960 -0.000 0.000 0.282 48 G C -2.579 172.384 174.900 0.105 0.000 1.512 48 G CA -0.556 44.453 45.100 -0.151 0.000 1.076 48 G HN 0.825 nan 8.290 nan 0.000 0.545 49 Y N 2.728 123.007 120.300 -0.035 0.000 2.417 49 Y HA 0.660 5.210 4.550 -0.000 0.000 0.336 49 Y C 0.329 176.244 175.900 0.025 0.000 0.961 49 Y CA -1.228 56.913 58.100 0.067 0.000 1.215 49 Y CB 1.411 39.970 38.460 0.165 0.000 1.120 49 Y HN 0.619 nan 8.280 nan 0.000 0.499 50 G N 5.936 114.592 108.800 -0.240 0.000 2.482 50 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 50 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 50 G C -1.735 172.969 174.900 -0.326 0.000 1.241 50 G CA -1.199 43.741 45.100 -0.267 0.000 0.967 50 G HN 0.602 nan 8.290 nan 0.000 0.482 51 K N -0.153 120.094 120.400 -0.256 0.000 2.422 51 K HA 0.865 5.185 4.320 -0.000 0.000 0.251 51 K C -0.977 175.591 176.600 -0.054 0.000 0.933 51 K CA -0.919 55.274 56.287 -0.157 0.000 0.798 51 K CB 2.651 35.029 32.500 -0.202 0.000 1.238 51 K HN 0.892 nan 8.250 nan 0.000 0.428 52 A N 1.594 124.429 122.820 0.025 0.000 2.610 52 A HA 0.376 4.695 4.320 -0.000 0.000 0.291 52 A C 0.276 177.935 177.584 0.125 0.000 1.086 52 A CA -0.913 51.154 52.037 0.049 0.000 0.677 52 A CB 1.723 20.745 19.000 0.038 0.000 1.278 52 A HN 0.911 nan 8.150 nan 0.000 0.414 53 R N 0.033 120.597 120.500 0.106 0.000 2.120 53 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 53 R C -0.499 175.971 176.300 0.284 0.000 1.123 53 R CA 1.339 57.535 56.100 0.159 0.000 0.975 53 R CB 0.130 30.494 30.300 0.107 0.000 0.866 53 R HN 0.661 nan 8.270 nan 0.000 0.446 54 E N 0.978 121.301 120.200 0.204 0.000 2.156 54 E HA 0.063 4.413 4.350 -0.000 0.000 0.279 54 E C 1.418 178.074 176.600 0.093 0.000 0.965 54 E CA -0.191 56.306 56.400 0.162 0.000 0.789 54 E CB 2.136 31.879 29.700 0.072 0.000 1.098 54 E HN -0.056 nan 8.360 nan 0.000 0.397 55 V N 4.609 124.456 119.914 -0.110 0.000 2.277 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 55 V C -0.593 175.387 176.094 -0.190 0.000 1.067 55 V CA 2.094 64.112 62.300 -0.470 0.000 1.047 55 V CB -1.661 29.707 31.823 -0.758 0.000 0.649 55 V HN 0.598 nan 8.190 nan 0.000 0.447 56 P HA -0.107 nan 4.420 nan 0.000 0.214 56 P C 1.825 179.105 177.300 -0.033 0.000 1.162 56 P CA 2.158 65.217 63.100 -0.068 0.000 0.871 56 P CB -0.110 31.557 31.700 -0.055 0.000 0.783 57 A N 1.313 124.126 122.820 -0.013 0.000 1.894 57 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 57 A C 2.595 180.175 177.584 -0.006 0.000 1.237 57 A CA 3.326 55.363 52.037 -0.001 0.000 0.660 57 A CB -1.797 17.214 19.000 0.018 0.000 0.835 57 A HN 0.277 nan 8.150 nan 0.000 0.461 58 A N -0.181 122.641 122.820 0.004 0.000 1.873 58 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 58 A C 2.150 179.720 177.584 -0.024 0.000 1.193 58 A CA 1.909 53.939 52.037 -0.012 0.000 0.629 58 A CB -0.849 18.160 19.000 0.016 0.000 0.826 58 A HN 0.629 nan 8.150 nan 0.000 0.447 59 I N -1.226 119.335 120.570 -0.016 0.000 2.099 59 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 59 I C 2.753 178.861 176.117 -0.015 0.000 1.066 59 I CA 1.997 63.290 61.300 -0.011 0.000 1.324 59 I CB -0.740 37.250 38.000 -0.016 0.000 1.037 59 I HN 0.352 nan 8.210 nan 0.000 0.401 60 Q N 1.838 121.627 119.800 -0.018 0.000 2.096 60 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 60 Q C 2.065 178.053 176.000 -0.021 0.000 0.993 60 Q CA 2.437 58.229 55.803 -0.018 0.000 0.862 60 Q CB -0.324 28.404 28.738 -0.017 0.000 0.915 60 Q HN 0.643 nan 8.270 nan 0.000 0.416 61 K N -1.472 118.913 120.400 -0.025 0.000 2.365 61 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 61 K C 1.779 178.354 176.600 -0.041 0.000 1.045 61 K CA 1.059 57.327 56.287 -0.032 0.000 0.962 61 K CB -0.121 32.359 32.500 -0.034 0.000 0.759 61 K HN 0.157 nan 8.250 nan 0.000 0.469 62 A N 1.505 124.303 122.820 -0.038 0.000 1.970 62 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 62 A C 2.172 179.736 177.584 -0.033 0.000 1.170 62 A CA 0.787 52.801 52.037 -0.037 0.000 0.645 62 A CB -0.310 18.682 19.000 -0.013 0.000 0.816 62 A HN 0.192 nan 8.150 nan 0.000 0.447 63 M N -0.247 119.339 119.600 -0.024 0.000 2.080 63 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 63 M C 2.025 178.303 176.300 -0.038 0.000 1.068 63 M CA 2.132 57.418 55.300 -0.023 0.000 1.109 63 M CB -1.431 31.160 32.600 -0.016 0.000 1.342 63 M HN 0.709 nan 8.290 nan 0.000 0.405 64 E N 1.027 121.204 120.200 -0.038 0.000 2.086 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 64 E C 1.833 178.396 176.600 -0.063 0.000 1.012 64 E CA 1.901 58.275 56.400 -0.043 0.000 0.812 64 E CB 0.048 29.725 29.700 -0.039 0.000 0.743 64 E HN 0.275 nan 8.360 nan 0.000 0.453 65 K N 0.439 120.791 120.400 -0.081 0.000 2.103 65 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 65 K C 2.098 178.596 176.600 -0.170 0.000 1.048 65 K CA 1.312 57.522 56.287 -0.127 0.000 0.930 65 K CB -0.743 31.672 32.500 -0.142 0.000 0.716 65 K HN 0.318 nan 8.250 nan 0.000 0.444 66 A N 1.942 124.683 122.820 -0.132 0.000 1.832 66 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 66 A C 2.323 179.860 177.584 -0.078 0.000 1.204 66 A CA 1.266 53.233 52.037 -0.118 0.000 0.606 66 A CB -0.528 18.441 19.000 -0.052 0.000 0.849 66 A HN 0.245 nan 8.150 nan 0.000 0.445 67 R N -0.542 119.928 120.500 -0.051 0.000 2.113 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.244 67 R C 0.324 176.599 176.300 -0.041 0.000 1.142 67 R CA 1.146 57.224 56.100 -0.036 0.000 0.953 67 R CB -0.383 29.900 30.300 -0.028 0.000 0.860 67 R HN 0.247 nan 8.270 nan 0.000 0.438 68 R N 2.275 122.743 120.500 -0.054 0.000 2.401 68 R HA 0.053 4.393 4.340 -0.000 0.000 0.299 68 R C -0.419 175.842 176.300 -0.066 0.000 1.064 68 R CA -0.098 55.971 56.100 -0.052 0.000 1.000 68 R CB -0.111 30.157 30.300 -0.053 0.000 0.973 68 R HN 0.351 nan 8.270 nan 0.000 0.438 69 N N 1.612 120.285 118.700 -0.045 0.000 2.411 69 N HA -0.172 4.568 4.740 -0.000 0.000 0.286 69 N C -0.261 175.228 175.510 -0.035 0.000 1.382 69 N CA 0.698 53.725 53.050 -0.039 0.000 0.630 69 N CB -0.580 37.874 38.487 -0.055 0.000 0.904 69 N HN 0.556 nan 8.380 nan 0.000 0.516 70 M N 0.519 120.112 119.600 -0.011 0.000 2.318 70 M HA 0.632 5.112 4.480 -0.000 0.000 0.214 70 M C 0.097 176.410 176.300 0.021 0.000 0.726 70 M CA -0.593 54.710 55.300 0.006 0.000 1.873 70 M CB 0.740 33.341 32.600 0.002 0.000 1.118 70 M HN 0.423 nan 8.290 nan 0.000 0.908 71 I N 0.120 120.700 120.570 0.016 0.000 2.714 71 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 71 I C -2.148 173.972 176.117 0.005 0.000 1.663 71 I CA -0.457 60.851 61.300 0.015 0.000 1.011 71 I CB 2.075 40.089 38.000 0.023 0.000 1.462 71 I HN 0.577 nan 8.210 nan 0.000 0.476 72 N N 5.596 124.297 118.700 0.002 0.000 2.546 72 N HA 0.475 5.215 4.740 -0.000 0.000 0.238 72 N C -1.123 174.382 175.510 -0.008 0.000 0.984 72 N CA -0.302 52.746 53.050 -0.003 0.000 0.935 72 N CB 1.842 40.328 38.487 -0.001 0.000 1.122 72 N HN 0.225 nan 8.380 nan 0.000 0.510 73 V N 1.138 121.042 119.914 -0.016 0.000 2.439 73 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 73 V C 0.644 176.723 176.094 -0.024 0.000 1.039 73 V CA -1.074 61.211 62.300 -0.025 0.000 0.913 73 V CB 1.383 33.182 31.823 -0.039 0.000 0.983 73 V HN 0.696 nan 8.190 nan 0.000 0.460 74 A N 6.185 128.992 122.820 -0.021 0.000 3.026 74 A HA 0.356 4.676 4.320 -0.000 0.000 0.272 74 A C 0.172 177.742 177.584 -0.024 0.000 1.782 74 A CA -0.081 51.947 52.037 -0.015 0.000 1.451 74 A CB -0.855 18.144 19.000 -0.003 0.000 1.081 74 A HN 0.804 nan 8.150 nan 0.000 0.611 75 L N 1.899 123.103 121.223 -0.032 0.000 2.385 75 L HA 0.051 4.390 4.340 -0.000 0.000 0.281 75 L C 0.562 177.417 176.870 -0.026 0.000 1.106 75 L CA -0.409 54.406 54.840 -0.042 0.000 0.856 75 L CB 0.161 42.185 42.059 -0.058 0.000 1.186 75 L HN 0.712 nan 8.230 nan 0.000 0.453 76 N N 5.152 123.839 118.700 -0.022 0.000 2.405 76 N HA 0.025 4.765 4.740 -0.000 0.000 0.260 76 N C 0.809 176.316 175.510 -0.005 0.000 1.152 76 N CA 0.361 53.407 53.050 -0.007 0.000 0.948 76 N CB 0.379 38.867 38.487 0.001 0.000 1.111 76 N HN 0.730 nan 8.380 nan 0.000 0.485 77 N N 2.805 121.507 118.700 0.004 0.000 3.594 77 N HA -0.296 4.444 4.740 -0.000 0.000 0.203 77 N C 0.448 175.971 175.510 0.022 0.000 0.298 77 N CA 2.329 55.389 53.050 0.016 0.000 2.288 77 N CB -1.531 36.967 38.487 0.018 0.000 1.381 77 N HN 0.634 nan 8.380 nan 0.000 0.377 78 G N -0.112 108.697 108.800 0.016 0.000 3.430 78 G HA2 0.272 4.232 3.960 -0.000 0.000 0.222 78 G HA3 0.272 4.232 3.960 -0.000 0.000 0.222 78 G C 0.199 175.064 174.900 -0.058 0.000 1.102 78 G CA 1.098 46.200 45.100 0.004 0.000 0.927 78 G HN 0.762 nan 8.290 nan 0.000 0.597 79 T N 0.368 114.899 114.554 -0.038 0.000 2.841 79 T HA 0.669 5.019 4.350 -0.000 0.000 0.276 79 T C -0.067 174.592 174.700 -0.068 0.000 1.003 79 T CA -0.596 61.471 62.100 -0.054 0.000 0.995 79 T CB 0.714 69.564 68.868 -0.030 0.000 1.260 79 T HN 0.047 nan 8.240 nan 0.000 0.581 80 L N 1.987 123.157 121.223 -0.088 0.000 2.453 80 L HA 0.393 4.733 4.340 -0.000 0.000 0.261 80 L C 1.774 178.597 176.870 -0.078 0.000 1.179 80 L CA -0.509 54.261 54.840 -0.116 0.000 0.813 80 L CB 0.241 42.190 42.059 -0.183 0.000 1.110 80 L HN 0.704 nan 8.230 nan 0.000 0.466 81 Q N 0.351 120.109 119.800 -0.071 0.000 2.170 81 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 81 Q C -0.112 175.954 176.000 0.110 0.000 0.976 81 Q CA 1.398 57.220 55.803 0.033 0.000 0.858 81 Q CB 0.186 28.984 28.738 0.100 0.000 0.907 81 Q HN 0.715 nan 8.270 nan 0.000 0.433 82 H N -4.618 114.419 119.070 -0.055 0.000 2.935 82 H HA 0.270 4.826 4.556 0.000 0.000 0.297 82 H C -3.099 172.165 175.328 -0.106 0.000 1.423 82 H CA -2.045 53.966 56.048 -0.061 0.000 1.161 82 H CB 0.439 30.175 29.762 -0.043 0.000 1.841 82 H HN -0.233 nan 8.280 nan 0.000 0.506 83 P HA 0.099 nan 4.420 nan 0.000 0.266 83 P C 0.291 177.405 177.300 -0.309 0.000 1.215 83 P CA 0.059 62.990 63.100 -0.282 0.000 0.763 83 P CB 1.190 32.765 31.700 -0.209 0.000 0.806 84 V N 1.159 120.809 119.914 -0.439 0.000 3.177 84 V HA 0.650 4.769 4.120 -0.000 0.000 0.319 84 V C -0.056 175.862 176.094 -0.293 0.000 1.125 84 V CA -0.982 61.138 62.300 -0.301 0.000 1.029 84 V CB 2.033 33.684 31.823 -0.286 0.000 1.119 84 V HN 0.416 nan 8.190 nan 0.000 0.452 85 K N 0.820 121.152 120.400 -0.114 0.000 3.050 85 K HA 0.489 4.809 4.320 -0.000 0.000 0.185 85 K C -0.044 176.563 176.600 0.011 0.000 1.147 85 K CA -0.031 56.247 56.287 -0.014 0.000 0.916 85 K CB 0.507 33.086 32.500 0.133 0.000 1.119 85 K HN 1.233 nan 8.250 nan 0.000 0.605 86 G N 1.041 109.824 108.800 -0.027 0.000 2.432 86 G HA2 0.446 4.406 3.960 -0.000 0.000 0.257 86 G HA3 0.446 4.406 3.960 -0.000 0.000 0.257 86 G C -0.993 173.919 174.900 0.019 0.000 1.238 86 G CA -0.303 44.792 45.100 -0.009 0.000 0.838 86 G HN 0.255 nan 8.290 nan 0.000 0.547 87 V N 2.316 122.255 119.914 0.042 0.000 3.147 87 V HA 0.822 4.942 4.120 -0.000 0.000 0.306 87 V C -1.490 174.665 176.094 0.102 0.000 1.209 87 V CA -0.844 61.494 62.300 0.064 0.000 1.023 87 V CB 2.450 34.313 31.823 0.067 0.000 1.059 87 V HN 1.094 nan 8.190 nan 0.000 0.435 88 H N 2.391 121.448 119.070 -0.022 0.000 3.112 88 H HA 0.373 4.929 4.556 -0.000 0.000 0.347 88 H C 0.138 175.448 175.328 -0.031 0.000 1.188 88 H CA 0.709 56.736 56.048 -0.034 0.000 1.240 88 H CB 2.224 31.946 29.762 -0.067 0.000 1.920 88 H HN 0.972 nan 8.280 nan 0.000 0.535 89 T N 2.763 117.087 114.554 -0.384 0.000 13.889 89 T HA -0.280 4.070 4.350 -0.000 0.000 0.419 89 T C 1.091 175.759 174.700 -0.053 0.000 1.441 89 T CA 2.524 64.535 62.100 -0.148 0.000 2.341 89 T CB -1.586 67.327 68.868 0.075 0.000 2.774 89 T HN 0.880 nan 8.240 nan 0.000 0.402 90 G N 0.379 109.183 108.800 0.008 0.000 3.695 90 G HA2 0.447 4.407 3.960 -0.000 0.000 0.277 90 G HA3 0.447 4.407 3.960 -0.000 0.000 0.277 90 G C 0.005 174.932 174.900 0.045 0.000 1.001 90 G CA 1.015 46.124 45.100 0.016 0.000 0.837 90 G HN 0.798 nan 8.290 nan 0.000 0.492 91 S N 1.493 117.227 115.700 0.057 0.000 2.464 91 S HA 0.409 4.879 4.470 -0.000 0.000 0.313 91 S C 0.168 174.819 174.600 0.085 0.000 1.078 91 S CA -0.753 57.486 58.200 0.066 0.000 1.096 91 S CB 0.035 63.257 63.200 0.036 0.000 1.032 91 S HN 0.230 nan 8.310 nan 0.000 0.498 92 R N 3.574 124.163 120.500 0.149 0.000 2.216 92 R HA 0.380 4.720 4.340 -0.000 0.000 0.332 92 R C -0.646 175.720 176.300 0.110 0.000 1.056 92 R CA -0.336 55.882 56.100 0.197 0.000 0.901 92 R CB 0.920 31.427 30.300 0.345 0.000 1.039 92 R HN 0.378 nan 8.270 nan 0.000 0.456 93 V N 4.056 123.990 119.914 0.032 0.000 2.667 93 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 93 V C -0.634 175.456 176.094 -0.006 0.000 1.048 93 V CA -0.875 61.383 62.300 -0.070 0.000 0.928 93 V CB 1.893 33.677 31.823 -0.066 0.000 1.004 93 V HN 0.607 nan 8.190 nan 0.000 0.444 94 F N 4.412 124.222 119.950 -0.233 0.000 2.553 94 F HA 0.753 5.280 4.527 -0.000 0.000 0.335 94 F C -0.550 175.175 175.800 -0.125 0.000 1.148 94 F CA -0.635 57.276 58.000 -0.150 0.000 0.963 94 F CB 1.631 40.538 39.000 -0.155 0.000 1.217 94 F HN 0.433 nan 8.300 nan 0.000 0.441 95 M N 5.232 124.471 119.600 -0.600 0.000 2.300 95 M HA 0.433 4.913 4.480 -0.000 0.000 0.348 95 M C -1.017 174.900 176.300 -0.638 0.000 1.151 95 M CA -0.081 54.946 55.300 -0.455 0.000 1.046 95 M CB 1.718 34.133 32.600 -0.310 0.000 1.647 95 M HN 0.685 nan 8.290 nan 0.000 0.451 96 Q N 5.316 124.918 119.800 -0.331 0.000 2.305 96 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 96 Q C -2.656 173.288 176.000 -0.095 0.000 1.046 96 Q CA -1.985 53.693 55.803 -0.209 0.000 0.798 96 Q CB 2.409 31.144 28.738 -0.005 0.000 1.286 96 Q HN 0.308 nan 8.270 nan 0.000 0.435 97 P HA 0.082 nan 4.420 nan 0.000 0.270 97 P C -1.012 176.283 177.300 -0.009 0.000 1.242 97 P CA 0.335 63.409 63.100 -0.043 0.000 0.768 97 P CB 1.093 32.775 31.700 -0.031 0.000 0.820 98 A N 3.755 126.572 122.820 -0.005 0.000 2.274 98 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 98 A C 0.399 177.991 177.584 0.014 0.000 1.191 98 A CA -0.467 51.577 52.037 0.011 0.000 0.889 98 A CB 0.234 19.241 19.000 0.013 0.000 1.294 98 A HN 0.505 nan 8.150 nan 0.000 0.506 99 S N -0.983 114.728 115.700 0.018 0.000 2.617 99 S HA 0.304 4.774 4.470 -0.000 0.000 0.283 99 S C -0.180 174.433 174.600 0.021 0.000 1.189 99 S CA -0.510 57.701 58.200 0.018 0.000 1.036 99 S CB 0.300 63.511 63.200 0.017 0.000 1.014 99 S HN 0.552 nan 8.310 nan 0.000 0.522 100 E N 1.258 121.471 120.200 0.021 0.000 2.606 100 E HA 0.275 4.625 4.350 -0.000 0.000 0.248 100 E C 1.126 177.738 176.600 0.020 0.000 1.005 100 E CA 0.940 57.354 56.400 0.024 0.000 0.946 100 E CB 0.065 29.777 29.700 0.020 0.000 0.928 100 E HN 0.979 nan 8.360 nan 0.000 0.494 101 G N 2.988 111.801 108.800 0.023 0.000 2.279 101 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.223 101 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.223 101 G C 1.249 176.159 174.900 0.018 0.000 1.015 101 G CA 0.219 45.328 45.100 0.015 0.000 0.621 101 G HN 0.539 nan 8.290 nan 0.000 0.506 102 T N 1.229 115.795 114.554 0.021 0.000 2.778 102 T HA 0.287 4.637 4.350 -0.000 0.000 0.269 102 T C 2.081 176.795 174.700 0.023 0.000 1.050 102 T CA 2.462 64.574 62.100 0.020 0.000 1.137 102 T CB -0.667 68.213 68.868 0.021 0.000 0.860 102 T HN 2.373 nan 8.240 nan 0.000 0.468 103 G N 0.640 109.458 108.800 0.031 0.000 2.728 103 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.294 103 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.294 103 G C -0.622 174.301 174.900 0.038 0.000 1.342 103 G CA -0.355 44.767 45.100 0.037 0.000 0.866 103 G HN 0.602 nan 8.290 nan 0.000 0.534 104 I N 0.538 121.131 120.570 0.038 0.000 2.307 104 I HA 0.650 4.820 4.170 -0.000 0.000 0.289 104 I C -0.037 176.088 176.117 0.014 0.000 1.021 104 I CA -1.153 60.162 61.300 0.024 0.000 1.224 104 I CB 0.182 38.199 38.000 0.028 0.000 1.376 104 I HN 0.436 nan 8.210 nan 0.000 0.470 105 I N 8.521 129.096 120.570 0.008 0.000 2.405 105 I HA 0.642 4.812 4.170 -0.000 0.000 0.280 105 I C -0.122 175.995 176.117 0.000 0.000 1.027 105 I CA -0.144 61.160 61.300 0.007 0.000 1.161 105 I CB 1.192 39.200 38.000 0.013 0.000 1.300 105 I HN 0.679 nan 8.210 nan 0.000 0.463 106 A N 4.328 127.145 122.820 -0.004 0.000 2.599 106 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 106 A C -0.028 177.549 177.584 -0.012 0.000 1.101 106 A CA -0.314 51.714 52.037 -0.014 0.000 0.674 106 A CB 0.694 19.679 19.000 -0.025 0.000 1.277 106 A HN 0.640 nan 8.150 nan 0.000 0.419 107 G N -0.328 108.461 108.800 -0.019 0.000 2.418 107 G HA2 0.408 4.368 3.960 -0.000 0.000 0.276 107 G HA3 0.408 4.368 3.960 -0.000 0.000 0.276 107 G C 1.122 176.016 174.900 -0.010 0.000 1.442 107 G CA 0.564 45.657 45.100 -0.013 0.000 1.066 107 G HN 1.552 nan 8.290 nan 0.000 0.553 108 G N -0.212 108.584 108.800 -0.007 0.000 2.679 108 G HA2 0.140 4.100 3.960 -0.000 0.000 0.214 108 G HA3 0.140 4.100 3.960 -0.000 0.000 0.214 108 G C 2.039 176.935 174.900 -0.008 0.000 1.315 108 G CA 1.969 47.068 45.100 -0.003 0.000 0.836 108 G HN 1.033 nan 8.290 nan 0.000 0.580 109 A N -0.225 122.587 122.820 -0.013 0.000 2.070 109 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 109 A C 2.438 180.004 177.584 -0.029 0.000 1.159 109 A CA 1.767 53.792 52.037 -0.020 0.000 0.656 109 A CB -0.362 18.618 19.000 -0.033 0.000 0.800 109 A HN 0.344 nan 8.150 nan 0.000 0.453 110 M N 0.186 119.767 119.600 -0.033 0.000 2.126 110 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 110 M C 2.446 178.726 176.300 -0.035 0.000 1.073 110 M CA 2.466 57.742 55.300 -0.041 0.000 1.103 110 M CB -1.240 31.335 32.600 -0.042 0.000 1.284 110 M HN 0.719 nan 8.290 nan 0.000 0.420 111 R N 0.693 121.179 120.500 -0.023 0.000 2.083 111 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 111 R C 2.192 178.485 176.300 -0.011 0.000 1.137 111 R CA 1.775 57.865 56.100 -0.016 0.000 0.951 111 R CB -1.274 29.023 30.300 -0.005 0.000 0.851 111 R HN 0.297 nan 8.270 nan 0.000 0.434 112 A N 1.716 124.532 122.820 -0.005 0.000 1.944 112 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 112 A C 2.525 180.110 177.584 0.002 0.000 1.237 112 A CA 3.035 55.074 52.037 0.003 0.000 0.668 112 A CB -1.085 17.919 19.000 0.007 0.000 0.830 112 A HN 0.474 nan 8.150 nan 0.000 0.471 113 V N -2.847 117.063 119.914 -0.008 0.000 2.725 113 V HA 0.023 4.143 4.120 -0.000 0.000 0.247 113 V C 2.205 178.282 176.094 -0.028 0.000 1.058 113 V CA 1.501 63.795 62.300 -0.010 0.000 1.080 113 V CB -0.647 31.168 31.823 -0.014 0.000 0.713 113 V HN 0.450 nan 8.190 nan 0.000 0.465 114 L N 0.486 121.685 121.223 -0.040 0.000 2.046 114 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 114 L C 2.997 179.823 176.870 -0.072 0.000 1.077 114 L CA 2.384 57.186 54.840 -0.063 0.000 0.747 114 L CB -0.557 41.466 42.059 -0.061 0.000 0.896 114 L HN 0.533 nan 8.230 nan 0.000 0.432 115 E N 0.476 120.656 120.200 -0.033 0.000 2.028 115 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 115 E C 2.147 178.741 176.600 -0.009 0.000 0.988 115 E CA 2.125 58.522 56.400 -0.005 0.000 0.799 115 E CB 0.000 29.722 29.700 0.036 0.000 0.755 115 E HN 0.399 nan 8.360 nan 0.000 0.447 116 V N -0.490 119.422 119.914 -0.003 0.000 2.490 116 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 116 V C 2.509 178.592 176.094 -0.019 0.000 1.061 116 V CA 1.760 64.061 62.300 0.003 0.000 1.064 116 V CB -1.238 30.590 31.823 0.010 0.000 0.670 116 V HN 0.295 nan 8.190 nan 0.000 0.461 117 A N 0.552 123.345 122.820 -0.044 0.000 2.125 117 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 117 A C 2.177 179.705 177.584 -0.094 0.000 1.156 117 A CA 1.670 53.672 52.037 -0.059 0.000 0.671 117 A CB -0.987 17.972 19.000 -0.068 0.000 0.794 117 A HN 1.863 nan 8.150 nan 0.000 0.459 118 G N -2.439 106.271 108.800 -0.150 0.000 2.138 118 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.193 118 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.193 118 G C -0.029 174.530 174.900 -0.568 0.000 0.998 118 G CA -0.082 44.869 45.100 -0.248 0.000 0.668 118 G HN 0.889 nan 8.290 nan 0.000 0.516 119 V N 1.423 121.042 119.914 -0.493 0.000 2.439 119 V HA 0.618 4.738 4.120 -0.000 0.000 0.282 119 V C 0.911 176.686 176.094 -0.532 0.000 1.039 119 V CA -0.472 61.564 62.300 -0.440 0.000 0.913 119 V CB 1.436 33.136 31.823 -0.206 0.000 0.983 119 V HN 0.366 nan 8.190 nan 0.000 0.460 120 H N 2.204 121.264 119.070 -0.016 0.000 3.440 120 H HA 0.301 4.856 4.556 -0.000 0.000 0.259 120 H C -0.330 174.991 175.328 -0.012 0.000 1.120 120 H CA -0.180 55.861 56.048 -0.012 0.000 1.191 120 H CB 0.889 30.645 29.762 -0.009 0.000 1.537 120 H HN 0.539 nan 8.280 nan 0.000 0.547 121 N N 1.626 120.362 118.700 0.060 0.000 2.727 121 N HA 0.270 5.010 4.740 -0.000 0.000 0.252 121 N C -0.888 174.622 175.510 -0.000 0.000 1.283 121 N CA -0.031 53.041 53.050 0.036 0.000 0.782 121 N CB 2.591 41.104 38.487 0.043 0.000 1.199 121 N HN -0.007 nan 8.380 nan 0.000 0.520 122 V N -0.998 118.911 119.914 -0.009 0.000 2.777 122 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 122 V C -0.577 175.509 176.094 -0.013 0.000 1.112 122 V CA -1.244 61.040 62.300 -0.027 0.000 0.917 122 V CB 1.558 33.344 31.823 -0.061 0.000 1.018 122 V HN 0.186 nan 8.190 nan 0.000 0.426 123 L N 2.228 123.452 121.223 0.002 0.000 2.407 123 L HA 0.983 5.323 4.340 -0.000 0.000 0.261 123 L C 0.455 177.352 176.870 0.046 0.000 1.108 123 L CA -0.489 54.367 54.840 0.026 0.000 0.995 123 L CB 0.229 42.314 42.059 0.044 0.000 1.349 123 L HN 0.876 nan 8.230 nan 0.000 0.423 124 A N 2.173 125.001 122.820 0.013 0.000 2.303 124 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 124 A C -0.086 177.505 177.584 0.012 0.000 1.149 124 A CA -0.613 51.435 52.037 0.019 0.000 0.822 124 A CB 1.294 20.262 19.000 -0.054 0.000 1.131 124 A HN 0.513 nan 8.150 nan 0.000 0.493 125 K N 1.443 121.849 120.400 0.009 0.000 2.640 125 K HA 0.626 4.946 4.320 -0.000 0.000 0.245 125 K C -0.713 175.692 176.600 -0.325 0.000 0.962 125 K CA 0.112 56.339 56.287 -0.101 0.000 0.896 125 K CB 0.996 33.454 32.500 -0.069 0.000 1.147 125 K HN 0.922 nan 8.250 nan 0.000 0.445 126 A N 4.338 127.001 122.820 -0.261 0.000 2.304 126 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 126 A C -0.968 176.471 177.584 -0.242 0.000 1.132 126 A CA -0.402 51.438 52.037 -0.328 0.000 0.819 126 A CB 0.042 18.962 19.000 -0.134 0.000 1.094 126 A HN 0.806 nan 8.150 nan 0.000 0.492 127 Y N -1.712 118.602 120.300 0.024 0.000 2.829 127 Y HA 0.731 5.281 4.550 -0.000 0.000 0.322 127 Y C 0.963 176.867 175.900 0.007 0.000 1.357 127 Y CA -0.928 57.178 58.100 0.010 0.000 1.081 127 Y CB 0.412 38.873 38.460 0.002 0.000 1.339 127 Y HN 1.651 nan 8.280 nan 0.000 0.469 128 G N 0.827 109.768 108.800 0.235 0.000 3.594 128 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.285 128 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.285 128 G C -0.230 174.715 174.900 0.076 0.000 1.551 128 G CA 0.124 45.289 45.100 0.107 0.000 1.061 128 G HN 0.999 nan 8.290 nan 0.000 0.624 129 S N 1.249 116.992 115.700 0.071 0.000 2.480 129 S HA 0.576 5.046 4.470 -0.000 0.000 0.286 129 S C 1.387 176.011 174.600 0.039 0.000 1.180 129 S CA 0.915 59.141 58.200 0.043 0.000 1.075 129 S CB 1.286 64.505 63.200 0.032 0.000 0.996 129 S HN 1.474 nan 8.310 nan 0.000 0.487 130 T N 1.458 116.028 114.554 0.028 0.000 3.060 130 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 130 T C 0.563 175.264 174.700 0.003 0.000 1.079 130 T CA -0.271 61.840 62.100 0.018 0.000 1.013 130 T CB -0.590 68.291 68.868 0.022 0.000 0.975 130 T HN 0.623 nan 8.240 nan 0.000 0.518 131 N N 3.761 122.460 118.700 -0.001 0.000 2.359 131 N HA 0.051 4.791 4.740 -0.000 0.000 0.261 131 N C -0.874 174.614 175.510 -0.036 0.000 1.267 131 N CA -1.109 51.932 53.050 -0.015 0.000 0.864 131 N CB 0.907 39.384 38.487 -0.017 0.000 1.063 131 N HN -0.005 nan 8.380 nan 0.000 0.474 132 P HA -0.219 nan 4.420 nan 0.000 0.213 132 P C 1.413 178.645 177.300 -0.114 0.000 1.170 132 P CA 1.540 64.605 63.100 -0.059 0.000 0.898 132 P CB 0.012 31.693 31.700 -0.033 0.000 0.787 133 I N -0.134 120.344 120.570 -0.154 0.000 2.191 133 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 133 I C 2.278 178.239 176.117 -0.259 0.000 1.061 133 I CA 1.859 63.001 61.300 -0.263 0.000 1.329 133 I CB -0.803 37.005 38.000 -0.321 0.000 1.024 133 I HN 0.039 nan 8.210 nan 0.000 0.423 134 N N -0.051 118.551 118.700 -0.164 0.000 2.349 134 N HA -0.012 4.728 4.740 -0.000 0.000 0.180 134 N C 1.953 177.382 175.510 -0.134 0.000 1.024 134 N CA 0.866 53.839 53.050 -0.130 0.000 0.869 134 N CB -0.329 38.159 38.487 0.002 0.000 1.022 134 N HN 0.128 nan 8.380 nan 0.000 0.433 135 V N 1.640 121.497 119.914 -0.094 0.000 2.220 135 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 135 V C 2.478 178.496 176.094 -0.128 0.000 1.056 135 V CA 1.860 64.111 62.300 -0.081 0.000 1.016 135 V CB -0.903 30.884 31.823 -0.059 0.000 0.639 135 V HN 0.123 nan 8.190 nan 0.000 0.446 136 V N 0.222 120.043 119.914 -0.156 0.000 2.250 136 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 136 V C 2.650 178.569 176.094 -0.292 0.000 1.060 136 V CA 2.971 65.160 62.300 -0.185 0.000 1.030 136 V CB -0.592 31.130 31.823 -0.169 0.000 0.643 136 V HN 0.590 nan 8.190 nan 0.000 0.445 137 R N -0.447 119.777 120.500 -0.459 0.000 2.105 137 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 137 R C 2.239 178.337 176.300 -0.337 0.000 1.135 137 R CA 1.794 57.533 56.100 -0.603 0.000 0.967 137 R CB -0.558 29.244 30.300 -0.830 0.000 0.861 137 R HN 0.637 nan 8.270 nan 0.000 0.442 138 A N -0.218 122.477 122.820 -0.208 0.000 1.897 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 138 A C 2.114 179.648 177.584 -0.083 0.000 1.181 138 A CA 1.767 53.760 52.037 -0.074 0.000 0.620 138 A CB -0.694 18.301 19.000 -0.009 0.000 0.821 138 A HN 0.438 nan 8.150 nan 0.000 0.443 139 T N 0.622 115.113 114.554 -0.106 0.000 2.720 139 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 139 T C 1.787 176.432 174.700 -0.092 0.000 1.037 139 T CA 1.618 63.661 62.100 -0.095 0.000 1.144 139 T CB -0.453 68.360 68.868 -0.092 0.000 0.864 139 T HN 0.429 nan 8.240 nan 0.000 0.444 140 I N 1.418 121.926 120.570 -0.105 0.000 2.142 140 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 140 I C 2.704 178.785 176.117 -0.060 0.000 1.078 140 I CA 1.514 62.770 61.300 -0.075 0.000 1.343 140 I CB -0.446 37.510 38.000 -0.073 0.000 1.046 140 I HN 0.308 nan 8.210 nan 0.000 0.405 141 D N 1.148 121.509 120.400 -0.065 0.000 2.133 141 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 141 D C 2.087 178.364 176.300 -0.038 0.000 0.997 141 D CA 1.876 55.856 54.000 -0.034 0.000 0.840 141 D CB -0.100 40.692 40.800 -0.013 0.000 0.947 141 D HN 0.385 nan 8.370 nan 0.000 0.452 142 G N 1.352 110.118 108.800 -0.056 0.000 2.480 142 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 142 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 142 G C 2.011 176.851 174.900 -0.100 0.000 1.200 142 G CA 0.874 45.927 45.100 -0.078 0.000 0.782 142 G HN 0.364 nan 8.290 nan 0.000 0.554 143 L N 0.360 121.523 121.223 -0.101 0.000 2.351 143 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 143 L C 2.627 179.449 176.870 -0.081 0.000 1.127 143 L CA 1.285 56.061 54.840 -0.106 0.000 0.786 143 L CB -0.267 41.740 42.059 -0.087 0.000 0.914 143 L HN 0.361 nan 8.230 nan 0.000 0.443 144 E N -0.223 119.943 120.200 -0.056 0.000 2.230 144 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 144 E C 1.900 178.485 176.600 -0.025 0.000 0.987 144 E CA 0.299 56.681 56.400 -0.031 0.000 0.841 144 E CB 0.235 29.926 29.700 -0.014 0.000 0.783 144 E HN 0.446 nan 8.360 nan 0.000 0.481 145 N N 1.026 119.705 118.700 -0.034 0.000 2.142 145 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 145 N C 0.738 176.252 175.510 0.006 0.000 1.023 145 N CA 0.858 53.902 53.050 -0.009 0.000 0.852 145 N CB -0.297 38.185 38.487 -0.008 0.000 0.998 145 N HN 0.318 nan 8.380 nan 0.000 0.424 146 M N 2.060 121.608 119.600 -0.087 0.000 2.408 146 M HA 0.019 4.498 4.480 -0.000 0.000 0.363 146 M C -1.044 175.290 176.300 0.057 0.000 1.636 146 M CA 0.131 55.362 55.300 -0.115 0.000 1.029 146 M CB -0.565 31.826 32.600 -0.348 0.000 2.068 146 M HN -0.027 nan 8.290 nan 0.000 0.466 147 N N 2.531 121.355 118.700 0.207 0.000 2.400 147 N HA 0.466 5.206 4.740 -0.000 0.000 0.288 147 N C -0.727 174.844 175.510 0.101 0.000 1.024 147 N CA -0.829 52.286 53.050 0.108 0.000 0.894 147 N CB 1.321 39.854 38.487 0.078 0.000 1.173 147 N HN 0.771 nan 8.380 nan 0.000 0.487 148 S N 1.286 117.018 115.700 0.054 0.000 2.566 148 S HA 0.087 4.557 4.470 -0.000 0.000 0.280 148 S C -1.292 173.326 174.600 0.031 0.000 1.343 148 S CA -0.734 57.490 58.200 0.041 0.000 1.036 148 S CB 0.591 63.803 63.200 0.021 0.000 0.866 148 S HN 0.571 nan 8.310 nan 0.000 0.526 149 P HA -0.221 nan 4.420 nan 0.000 0.215 149 P C 1.546 178.848 177.300 0.003 0.000 1.157 149 P CA 1.600 64.704 63.100 0.008 0.000 0.868 149 P CB -0.132 31.573 31.700 0.008 0.000 0.788 150 E N -0.533 119.670 120.200 0.006 0.000 2.160 150 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 150 E C 1.982 178.584 176.600 0.004 0.000 0.991 150 E CA 1.113 57.516 56.400 0.004 0.000 0.810 150 E CB -1.098 28.605 29.700 0.005 0.000 0.742 150 E HN 0.131 nan 8.360 nan 0.000 0.466 151 M N 1.332 120.936 119.600 0.007 0.000 2.132 151 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 151 M C 2.391 178.693 176.300 0.002 0.000 1.065 151 M CA 0.825 56.129 55.300 0.007 0.000 1.122 151 M CB -0.570 32.038 32.600 0.013 0.000 1.365 151 M HN 0.024 nan 8.290 nan 0.000 0.411 152 V N 0.400 120.313 119.914 -0.002 0.000 2.392 152 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 152 V C 2.587 178.675 176.094 -0.009 0.000 1.059 152 V CA 1.800 64.093 62.300 -0.011 0.000 1.051 152 V CB -1.592 30.216 31.823 -0.024 0.000 0.658 152 V HN 0.542 nan 8.190 nan 0.000 0.455 153 A N -0.176 122.640 122.820 -0.006 0.000 2.015 153 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 153 A C 2.407 179.990 177.584 -0.003 0.000 1.163 153 A CA 1.691 53.725 52.037 -0.005 0.000 0.646 153 A CB -0.582 18.416 19.000 -0.003 0.000 0.806 153 A HN 0.559 nan 8.150 nan 0.000 0.448 154 A N 0.324 123.144 122.820 -0.001 0.000 1.902 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 154 A C 2.080 179.664 177.584 -0.000 0.000 1.181 154 A CA 1.877 53.914 52.037 0.000 0.000 0.623 154 A CB -0.378 18.624 19.000 0.002 0.000 0.818 154 A HN 0.566 nan 8.150 nan 0.000 0.443 155 K N 0.122 120.522 120.400 -0.001 0.000 1.965 155 K HA -0.085 4.235 4.320 -0.000 0.000 0.214 155 K C 1.465 178.063 176.600 -0.003 0.000 1.046 155 K CA 1.223 57.509 56.287 -0.002 0.000 0.944 155 K CB -0.302 32.196 32.500 -0.003 0.000 0.726 155 K HN 0.468 nan 8.250 nan 0.000 0.441 156 R N 0.464 120.961 120.500 -0.005 0.000 3.066 156 R HA 0.173 4.513 4.340 -0.000 0.000 0.220 156 R C 1.495 177.793 176.300 -0.004 0.000 1.122 156 R CA 0.366 56.463 56.100 -0.005 0.000 1.083 156 R CB -1.239 29.057 30.300 -0.007 0.000 0.947 156 R HN 0.441 nan 8.270 nan 0.000 0.495 157 G N 0.215 109.013 108.800 -0.004 0.000 2.698 157 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.337 157 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.337 157 G C -0.409 174.489 174.900 -0.002 0.000 1.196 157 G CA 1.528 46.626 45.100 -0.003 0.000 0.965 157 G HN 0.712 nan 8.290 nan 0.000 0.550 158 K N 0.000 120.399 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543