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 2bs1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 S N 0.646 116.375 115.700 0.047 0.000 4.614 2 S HA -0.025 4.445 4.470 -0.000 0.000 0.058 2 S C -0.033 174.618 174.600 0.086 0.000 0.856 2 S CA 0.349 58.581 58.200 0.053 0.000 0.881 2 S CB -1.723 61.497 63.200 0.033 0.000 0.512 2 S HN 0.886 nan 8.310 nan 0.000 0.790 3 N N 1.319 120.093 118.700 0.123 0.000 2.336 3 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 3 N C 0.367 176.077 175.510 0.333 0.000 1.113 3 N CA -0.332 52.822 53.050 0.175 0.000 0.858 3 N CB 0.099 38.672 38.487 0.144 0.000 0.970 3 N HN 0.431 nan 8.380 nan 0.000 0.471 4 F N 4.129 124.130 119.950 0.085 0.000 2.679 4 F HA 0.158 4.685 4.527 -0.000 0.000 0.351 4 F C 0.377 176.262 175.800 0.141 0.000 1.279 4 F CA -0.682 57.370 58.000 0.086 0.000 1.227 4 F CB -1.106 37.781 39.000 -0.189 0.000 1.623 4 F HN 0.004 nan 8.300 nan 0.000 0.666 5 T N 0.954 115.767 114.554 0.432 0.000 2.907 5 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 5 T C -0.468 174.551 174.700 0.531 0.000 1.066 5 T CA -0.984 61.277 62.100 0.268 0.000 1.012 5 T CB 1.744 70.721 68.868 0.182 0.000 1.184 5 T HN 0.454 nan 8.240 nan 0.000 0.522 6 Q N 0.673 120.658 119.800 0.308 0.000 2.392 6 Q HA 0.484 4.824 4.340 -0.000 0.000 0.262 6 Q C -1.165 175.020 176.000 0.308 0.000 1.003 6 Q CA -0.395 55.578 55.803 0.283 0.000 0.888 6 Q CB 0.175 28.974 28.738 0.102 0.000 1.260 6 Q HN 0.673 nan 8.270 nan 0.000 0.435 7 F N -0.605 119.335 119.950 -0.017 0.000 2.741 7 F HA 0.520 5.047 4.527 -0.000 0.000 0.313 7 F C -1.787 173.949 175.800 -0.107 0.000 1.153 7 F CA -1.348 56.605 58.000 -0.079 0.000 0.931 7 F CB 0.649 39.567 39.000 -0.135 0.000 1.335 7 F HN 0.144 nan 8.300 nan 0.000 0.460 8 V N 3.341 123.262 119.914 0.011 0.000 2.389 8 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 8 V C 0.627 176.661 176.094 -0.100 0.000 1.049 8 V CA -0.091 62.143 62.300 -0.111 0.000 0.932 8 V CB 0.615 32.418 31.823 -0.034 0.000 1.011 8 V HN 0.883 nan 8.190 nan 0.000 0.475 9 L N 6.628 127.663 121.223 -0.314 0.000 2.084 9 L HA 0.232 4.572 4.340 -0.000 0.000 0.202 9 L C 0.829 177.616 176.870 -0.138 0.000 1.074 9 L CA 1.773 56.481 54.840 -0.220 0.000 0.757 9 L CB 0.421 42.262 42.059 -0.363 0.000 0.918 9 L HN 0.421 nan 8.230 nan 0.000 0.444 10 V N 1.399 121.177 119.914 -0.226 0.000 2.334 10 V HA 0.271 4.391 4.120 -0.000 0.000 0.281 10 V C -1.081 174.943 176.094 -0.118 0.000 1.016 10 V CA -0.781 61.425 62.300 -0.157 0.000 0.832 10 V CB 0.922 32.613 31.823 -0.219 0.000 0.999 10 V HN 0.246 nan 8.190 nan 0.000 0.439 11 D N 4.053 124.415 120.400 -0.063 0.000 2.317 11 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 11 D C 0.321 176.601 176.300 -0.033 0.000 1.112 11 D CA -0.114 53.858 54.000 -0.046 0.000 0.840 11 D CB 0.832 41.616 40.800 -0.027 0.000 1.078 11 D HN 0.399 nan 8.370 nan 0.000 0.486 12 N N 3.082 121.761 118.700 -0.034 0.000 2.416 12 N HA 0.251 4.991 4.740 -0.000 0.000 0.267 12 N C -0.050 175.449 175.510 -0.018 0.000 1.294 12 N CA -0.098 52.939 53.050 -0.022 0.000 0.891 12 N CB 1.153 39.627 38.487 -0.021 0.000 1.238 12 N HN 0.689 nan 8.380 nan 0.000 0.508 13 G N 0.674 109.463 108.800 -0.018 0.000 2.462 13 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.283 13 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.283 13 G C 1.095 175.986 174.900 -0.016 0.000 1.043 13 G CA 0.575 45.666 45.100 -0.014 0.000 1.300 13 G HN 0.634 nan 8.290 nan 0.000 0.518 14 G N 0.564 109.353 108.800 -0.019 0.000 5.186 14 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.291 14 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.291 14 G C 1.301 176.188 174.900 -0.022 0.000 1.394 14 G CA 1.672 46.760 45.100 -0.020 0.000 1.121 14 G HN 2.327 nan 8.290 nan 0.000 0.802 15 T N 1.410 115.953 114.554 -0.017 0.000 2.751 15 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 15 T C 1.334 176.023 174.700 -0.019 0.000 0.919 15 T CA 1.655 63.746 62.100 -0.016 0.000 1.136 15 T CB -0.283 68.578 68.868 -0.011 0.000 0.875 15 T HN 2.409 nan 8.240 nan 0.000 0.532 16 G N 4.339 113.125 108.800 -0.024 0.000 2.131 16 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.223 16 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.223 16 G C -0.291 174.582 174.900 -0.045 0.000 0.990 16 G CA -0.226 44.858 45.100 -0.026 0.000 0.671 16 G HN 0.720 nan 8.290 nan 0.000 0.521 17 D N -0.220 120.144 120.400 -0.059 0.000 2.339 17 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 17 D C 0.571 176.789 176.300 -0.138 0.000 1.115 17 D CA -0.052 53.894 54.000 -0.090 0.000 0.917 17 D CB 1.840 42.592 40.800 -0.080 0.000 1.192 17 D HN 0.111 nan 8.370 nan 0.000 0.428 18 V N 1.989 121.770 119.914 -0.221 0.000 2.350 18 V HA 0.246 4.366 4.120 -0.000 0.000 0.276 18 V C 0.614 176.505 176.094 -0.338 0.000 1.028 18 V CA -0.322 61.769 62.300 -0.347 0.000 0.860 18 V CB 1.453 32.854 31.823 -0.704 0.000 0.990 18 V HN 0.458 nan 8.190 nan 0.000 0.453 19 T N 4.432 118.828 114.554 -0.263 0.000 2.902 19 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 19 T C -0.666 173.867 174.700 -0.277 0.000 1.009 19 T CA -0.233 61.712 62.100 -0.258 0.000 1.051 19 T CB 1.815 70.591 68.868 -0.154 0.000 0.999 19 T HN 0.376 nan 8.240 nan 0.000 0.474 20 V N 2.188 121.870 119.914 -0.386 0.000 2.656 20 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 20 V C -0.645 175.395 176.094 -0.090 0.000 1.051 20 V CA -0.484 61.643 62.300 -0.288 0.000 0.893 20 V CB 1.660 33.179 31.823 -0.508 0.000 0.999 20 V HN 1.077 nan 8.190 nan 0.000 0.426 21 A N 6.828 129.726 122.820 0.131 0.000 2.413 21 A HA 0.968 5.288 4.320 -0.000 0.000 0.307 21 A C -2.984 174.700 177.584 0.167 0.000 1.087 21 A CA -2.053 50.113 52.037 0.215 0.000 0.750 21 A CB 1.974 21.003 19.000 0.048 0.000 1.296 21 A HN 0.621 nan 8.150 nan 0.000 0.423 22 P HA -0.007 nan 4.420 nan 0.000 0.260 22 P C 0.552 177.717 177.300 -0.224 0.000 1.172 22 P CA 1.070 63.796 63.100 -0.623 0.000 0.760 22 P CB 0.632 31.571 31.700 -1.269 0.000 0.773 23 S N 1.003 116.674 115.700 -0.048 0.000 2.744 23 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 23 S C 0.253 174.903 174.600 0.084 0.000 1.065 23 S CA -0.239 57.979 58.200 0.030 0.000 1.191 23 S CB 0.017 63.260 63.200 0.071 0.000 1.150 23 S HN 0.433 nan 8.310 nan 0.000 0.646 24 N N -0.395 118.405 118.700 0.166 0.000 3.049 24 N HA 0.352 5.092 4.740 -0.000 0.000 0.244 24 N C -2.123 173.567 175.510 0.301 0.000 1.203 24 N CA -0.491 52.668 53.050 0.182 0.000 0.945 24 N CB 1.201 39.753 38.487 0.109 0.000 1.616 24 N HN 0.082 nan 8.380 nan 0.000 0.505 25 F N 1.403 121.382 119.950 0.048 0.000 2.837 25 F HA 0.566 5.093 4.527 0.000 0.000 0.328 25 F C 0.182 175.960 175.800 -0.036 0.000 1.173 25 F CA -0.216 57.770 58.000 -0.023 0.000 1.160 25 F CB 0.225 39.252 39.000 0.045 0.000 1.115 25 F HN 0.575 nan 8.300 nan 0.000 0.512 26 A N 1.026 123.810 122.820 -0.060 0.000 2.511 26 A HA 0.243 4.563 4.320 -0.000 0.000 0.242 26 A C 1.022 178.475 177.584 -0.218 0.000 1.069 26 A CA 0.589 52.564 52.037 -0.103 0.000 0.763 26 A CB -0.144 18.833 19.000 -0.038 0.000 1.001 26 A HN 0.578 nan 8.150 nan 0.000 0.498 27 N N 0.815 119.387 118.700 -0.212 0.000 2.800 27 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 27 N C 0.968 176.268 175.510 -0.349 0.000 1.078 27 N CA 2.127 55.046 53.050 -0.219 0.000 0.804 27 N CB -1.458 36.940 38.487 -0.149 0.000 1.135 27 N HN 2.134 nan 8.380 nan 0.000 0.565 28 G N -1.528 106.883 108.800 -0.648 0.000 2.184 28 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 28 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 28 G C 0.033 174.439 174.900 -0.823 0.000 0.975 28 G CA 0.406 44.939 45.100 -0.945 0.000 0.642 28 G HN 0.458 nan 8.290 nan 0.000 0.536 29 V N 1.599 121.175 119.914 -0.564 0.000 2.408 29 V HA 0.648 4.768 4.120 -0.000 0.000 0.267 29 V C 0.950 176.853 176.094 -0.318 0.000 1.047 29 V CA -0.160 61.949 62.300 -0.320 0.000 0.937 29 V CB 1.058 32.784 31.823 -0.162 0.000 0.999 29 V HN 1.006 nan 8.190 nan 0.000 0.472 30 A N 4.939 127.586 122.820 -0.289 0.000 2.409 30 A HA 0.550 4.870 4.320 -0.000 0.000 0.262 30 A C 0.095 177.525 177.584 -0.257 0.000 1.113 30 A CA -0.233 51.498 52.037 -0.510 0.000 0.790 30 A CB 0.344 18.723 19.000 -1.036 0.000 1.046 30 A HN 0.868 nan 8.150 nan 0.000 0.496 31 E N 2.413 122.547 120.200 -0.110 0.000 2.288 31 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 31 E C -1.664 175.043 176.600 0.179 0.000 0.885 31 E CA -0.578 55.905 56.400 0.139 0.000 0.767 31 E CB 1.266 31.055 29.700 0.147 0.000 1.220 31 E HN 0.744 nan 8.360 nan 0.000 0.427 32 W N 5.240 126.712 121.300 0.288 0.000 2.998 32 W HA 0.482 5.142 4.660 -0.000 0.000 0.335 32 W C -0.436 176.153 176.519 0.115 0.000 1.110 32 W CA -0.696 56.775 57.345 0.210 0.000 1.230 32 W CB 1.628 31.226 29.460 0.231 0.000 1.405 32 W HN 0.479 nan 8.180 nan 0.000 0.493 33 I N -0.048 120.689 120.570 0.278 0.000 2.865 33 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 33 I C 0.261 176.446 176.117 0.114 0.000 1.140 33 I CA -0.839 60.569 61.300 0.179 0.000 1.021 33 I CB 1.927 40.008 38.000 0.135 0.000 1.233 33 I HN 0.217 nan 8.210 nan 0.000 0.427 34 S N 2.095 117.861 115.700 0.110 0.000 2.661 34 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 34 S C 0.349 174.984 174.600 0.058 0.000 1.225 34 S CA -0.568 57.669 58.200 0.062 0.000 0.986 34 S CB 1.326 64.599 63.200 0.121 0.000 1.008 34 S HN 0.719 nan 8.310 nan 0.000 0.565 35 S N 1.787 117.508 115.700 0.033 0.000 3.483 35 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 35 S C -0.552 174.068 174.600 0.032 0.000 1.289 35 S CA -0.643 57.572 58.200 0.026 0.000 0.938 35 S CB -1.873 61.331 63.200 0.007 0.000 1.453 35 S HN 0.639 nan 8.310 nan 0.000 0.494 36 N N 0.527 119.250 118.700 0.038 0.000 3.344 36 N HA 0.281 5.021 4.740 -0.000 0.000 0.296 36 N C -1.195 174.326 175.510 0.018 0.000 1.571 36 N CA -0.668 52.399 53.050 0.028 0.000 0.844 36 N CB 1.372 39.884 38.487 0.041 0.000 1.718 36 N HN 0.513 nan 8.380 nan 0.000 0.589 37 S N -0.176 115.526 115.700 0.003 0.000 2.580 37 S HA 0.277 4.747 4.470 -0.000 0.000 0.274 37 S C 1.059 175.662 174.600 0.006 0.000 1.329 37 S CA -0.520 57.679 58.200 -0.002 0.000 1.036 37 S CB 1.277 64.464 63.200 -0.021 0.000 0.919 37 S HN 0.440 nan 8.310 nan 0.000 0.515 38 R N 1.244 121.752 120.500 0.014 0.000 2.249 38 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 38 R C 2.245 178.555 176.300 0.017 0.000 1.121 38 R CA 1.341 57.457 56.100 0.026 0.000 0.997 38 R CB -0.672 29.649 30.300 0.036 0.000 0.867 38 R HN 0.901 nan 8.270 nan 0.000 0.465 39 S N 0.081 115.781 115.700 -0.001 0.000 2.489 39 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 39 S C 1.528 176.107 174.600 -0.034 0.000 0.995 39 S CA 0.479 58.673 58.200 -0.010 0.000 0.934 39 S CB 0.246 63.429 63.200 -0.029 0.000 0.771 39 S HN 0.352 nan 8.310 nan 0.000 0.522 40 Q N 0.232 120.006 119.800 -0.043 0.000 2.164 40 Q HA 0.505 4.845 4.340 -0.000 0.000 0.226 40 Q C 0.432 176.397 176.000 -0.058 0.000 0.813 40 Q CA -0.024 55.742 55.803 -0.062 0.000 0.978 40 Q CB 1.087 29.783 28.738 -0.069 0.000 1.149 40 Q HN 0.640 nan 8.270 nan 0.000 0.489 41 A N 0.269 123.076 122.820 -0.022 0.000 2.259 41 A HA 0.441 4.761 4.320 -0.000 0.000 0.278 41 A C -1.007 176.567 177.584 -0.017 0.000 1.107 41 A CA -0.198 51.859 52.037 0.034 0.000 0.828 41 A CB 0.267 19.311 19.000 0.073 0.000 1.111 41 A HN 0.192 nan 8.150 nan 0.000 0.498 42 Y N 0.078 120.376 120.300 -0.003 0.000 2.320 42 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 42 Y C 0.516 176.432 175.900 0.027 0.000 1.055 42 Y CA 0.340 58.435 58.100 -0.008 0.000 1.143 42 Y CB 1.411 39.851 38.460 -0.033 0.000 1.193 42 Y HN 0.670 nan 8.280 nan 0.000 0.477 43 K N 2.218 122.722 120.400 0.174 0.000 2.422 43 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 43 K C -2.078 174.657 176.600 0.225 0.000 0.933 43 K CA -0.689 55.715 56.287 0.194 0.000 0.798 43 K CB 1.628 34.222 32.500 0.157 0.000 1.238 43 K HN 0.477 nan 8.250 nan 0.000 0.428 44 V N 2.538 122.645 119.914 0.322 0.000 2.686 44 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 44 V C -0.697 175.719 176.094 0.536 0.000 1.065 44 V CA -0.695 61.831 62.300 0.377 0.000 0.894 44 V CB 1.830 33.862 31.823 0.348 0.000 1.004 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.516 115.314 114.554 0.406 0.000 2.906 45 T HA 0.788 5.138 4.350 -0.000 0.000 0.295 45 T C -0.901 173.995 174.700 0.328 0.000 1.061 45 T CA -0.756 61.560 62.100 0.361 0.000 1.000 45 T CB 1.815 70.808 68.868 0.207 0.000 1.103 45 T HN 0.996 nan 8.240 nan 0.000 0.486 46 C N 2.271 121.741 119.300 0.283 0.000 3.082 46 C HA 0.927 5.387 4.460 -0.000 0.000 0.324 46 C C -1.207 173.859 174.990 0.127 0.000 1.210 46 C CA 0.288 59.451 59.018 0.242 0.000 1.366 46 C CB 0.695 28.651 27.740 0.360 0.000 1.756 46 C HN 1.643 nan 8.230 nan 0.000 0.485 47 S N 2.961 118.729 115.700 0.114 0.000 2.567 47 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 47 S C -1.472 173.110 174.600 -0.031 0.000 1.152 47 S CA -0.595 57.615 58.200 0.017 0.000 0.835 47 S CB 0.930 64.102 63.200 -0.047 0.000 1.115 47 S HN 1.610 nan 8.310 nan 0.000 0.459 48 V N 0.538 120.363 119.914 -0.148 0.000 2.876 48 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 48 V C -0.274 175.679 176.094 -0.235 0.000 1.085 48 V CA -0.954 61.137 62.300 -0.348 0.000 0.945 48 V CB 1.565 33.012 31.823 -0.627 0.000 1.017 48 V HN 1.324 nan 8.190 nan 0.000 0.428 49 R N 1.622 121.984 120.500 -0.230 0.000 2.716 49 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 49 R C -1.416 174.797 176.300 -0.145 0.000 1.028 49 R CA -0.890 55.118 56.100 -0.153 0.000 0.883 49 R CB 2.080 32.314 30.300 -0.110 0.000 1.250 49 R HN 0.652 nan 8.270 nan 0.000 0.465 50 Q N 1.419 121.152 119.800 -0.111 0.000 2.389 50 Q HA 0.122 4.462 4.340 -0.000 0.000 0.244 50 Q C 0.403 176.358 176.000 -0.075 0.000 1.056 50 Q CA -0.055 55.689 55.803 -0.097 0.000 0.908 50 Q CB 1.104 29.790 28.738 -0.086 0.000 1.273 50 Q HN 0.810 nan 8.270 nan 0.000 0.471 51 S N 1.527 117.185 115.700 -0.068 0.000 2.474 51 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 51 S C 0.691 175.269 174.600 -0.037 0.000 0.997 51 S CA 0.682 58.854 58.200 -0.047 0.000 0.949 51 S CB 0.018 63.196 63.200 -0.036 0.000 0.766 51 S HN 0.607 nan 8.310 nan 0.000 0.517 52 S N -1.144 114.532 115.700 -0.041 0.000 2.683 52 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 52 S C 0.793 175.368 174.600 -0.041 0.000 1.165 52 S CA -0.374 57.807 58.200 -0.032 0.000 0.840 52 S CB 0.602 63.791 63.200 -0.018 0.000 1.169 52 S HN 0.536 nan 8.310 nan 0.000 0.490 53 A N 0.557 123.359 122.820 -0.028 0.000 1.908 53 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 53 A C 1.920 179.471 177.584 -0.056 0.000 1.181 53 A CA 1.651 53.669 52.037 -0.032 0.000 0.627 53 A CB -0.823 18.172 19.000 -0.008 0.000 0.818 53 A HN 0.714 nan 8.150 nan 0.000 0.445 54 Q N -0.542 119.232 119.800 -0.043 0.000 2.319 54 Q HA 0.167 4.507 4.340 -0.000 0.000 0.209 54 Q C -0.575 175.357 176.000 -0.112 0.000 0.884 54 Q CA 0.097 55.852 55.803 -0.078 0.000 0.938 54 Q CB 0.357 29.122 28.738 0.045 0.000 1.098 54 Q HN 0.605 nan 8.270 nan 0.000 0.517 55 N N 0.787 119.442 118.700 -0.075 0.000 2.240 55 N HA 0.382 5.122 4.740 -0.000 0.000 0.302 55 N C -0.692 174.772 175.510 -0.076 0.000 1.106 55 N CA -0.468 52.543 53.050 -0.065 0.000 0.778 55 N CB 2.184 40.658 38.487 -0.023 0.000 1.431 55 N HN -0.087 nan 8.380 nan 0.000 0.479 56 R N 0.634 121.088 120.500 -0.076 0.000 2.720 56 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 56 R C -0.527 175.720 176.300 -0.088 0.000 0.991 56 R CA -0.705 55.330 56.100 -0.109 0.000 1.010 56 R CB 1.836 32.057 30.300 -0.131 0.000 1.141 56 R HN 0.512 nan 8.270 nan 0.000 0.494 57 K N 1.765 122.079 120.400 -0.144 0.000 2.565 57 K HA 0.249 4.569 4.320 -0.000 0.000 0.249 57 K C -1.797 174.717 176.600 -0.143 0.000 0.958 57 K CA -0.485 55.755 56.287 -0.078 0.000 0.806 57 K CB 0.991 33.471 32.500 -0.034 0.000 1.194 57 K HN 0.386 nan 8.250 nan 0.000 0.434 58 Y N 1.622 121.923 120.300 0.003 0.000 2.308 58 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 58 Y C 0.163 176.073 175.900 0.017 0.000 1.111 58 Y CA -0.007 58.099 58.100 0.011 0.000 1.179 58 Y CB 2.229 40.698 38.460 0.015 0.000 1.201 58 Y HN 0.443 nan 8.280 nan 0.000 0.483 59 T N 5.624 120.276 114.554 0.164 0.000 2.815 59 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 59 T C -0.593 174.191 174.700 0.140 0.000 1.000 59 T CA -0.508 61.662 62.100 0.117 0.000 0.958 59 T CB 0.123 69.028 68.868 0.063 0.000 0.944 59 T HN 0.364 nan 8.240 nan 0.000 0.442 60 I N 3.609 124.257 120.570 0.131 0.000 2.465 60 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 60 I C -0.132 176.060 176.117 0.125 0.000 1.014 60 I CA -0.956 60.426 61.300 0.137 0.000 1.093 60 I CB 1.718 39.785 38.000 0.112 0.000 1.267 60 I HN 0.206 nan 8.210 nan 0.000 0.431 61 K N 5.438 125.927 120.400 0.148 0.000 2.371 61 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 61 K C -1.373 175.326 176.600 0.165 0.000 0.934 61 K CA -0.799 55.576 56.287 0.148 0.000 0.798 61 K CB 3.300 35.888 32.500 0.148 0.000 1.204 61 K HN 0.275 nan 8.250 nan 0.000 0.427 62 V N 1.639 121.643 119.914 0.150 0.000 2.760 62 V HA 0.328 4.448 4.120 -0.000 0.000 0.309 62 V C -0.883 175.267 176.094 0.093 0.000 1.077 62 V CA -0.894 61.487 62.300 0.134 0.000 0.910 62 V CB 2.276 34.169 31.823 0.115 0.000 1.008 62 V HN 0.709 nan 8.190 nan 0.000 0.424 63 E N 2.365 122.591 120.200 0.044 0.000 2.185 63 E HA 0.629 4.979 4.350 -0.000 0.000 0.261 63 E C -1.521 174.972 176.600 -0.179 0.000 0.879 63 E CA -0.471 55.853 56.400 -0.125 0.000 0.756 63 E CB 2.534 32.170 29.700 -0.106 0.000 1.152 63 E HN 0.439 nan 8.360 nan 0.000 0.416 64 V N 5.313 125.066 119.914 -0.269 0.000 2.459 64 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 64 V C -2.076 173.775 176.094 -0.405 0.000 1.029 64 V CA -1.896 60.185 62.300 -0.364 0.000 0.874 64 V CB 1.629 33.350 31.823 -0.170 0.000 0.985 64 V HN 0.584 nan 8.190 nan 0.000 0.438 65 P HA 0.208 nan 4.420 nan 0.000 0.277 65 P C -1.037 176.179 177.300 -0.141 0.000 1.240 65 P CA -0.660 62.266 63.100 -0.290 0.000 0.798 65 P CB 1.183 32.691 31.700 -0.320 0.000 0.979 66 K N 2.163 122.578 120.400 0.025 0.000 2.276 66 K HA 0.219 4.539 4.320 -0.000 0.000 0.285 66 K C 0.389 177.098 176.600 0.182 0.000 1.062 66 K CA -0.455 55.870 56.287 0.064 0.000 0.918 66 K CB 0.501 33.006 32.500 0.009 0.000 1.055 66 K HN 0.126 nan 8.250 nan 0.000 0.477 67 V N 3.460 123.438 119.914 0.107 0.000 2.825 67 V HA 0.046 4.166 4.120 -0.000 0.000 0.246 67 V C 0.775 176.962 176.094 0.154 0.000 1.068 67 V CA 0.709 63.087 62.300 0.130 0.000 1.088 67 V CB -0.085 31.791 31.823 0.089 0.000 0.733 67 V HN 0.904 nan 8.190 nan 0.000 0.468 68 A N 1.234 124.119 122.820 0.107 0.000 2.561 68 A HA 0.303 4.623 4.320 -0.000 0.000 0.251 68 A C 1.398 179.080 177.584 0.164 0.000 1.062 68 A CA 0.962 53.053 52.037 0.090 0.000 0.761 68 A CB -0.728 18.288 19.000 0.028 0.000 0.986 68 A HN 1.468 nan 8.150 nan 0.000 0.510 69 T N -0.746 113.902 114.554 0.156 0.000 6.885 69 T HA -0.314 4.036 4.350 -0.000 0.000 0.286 69 T C 0.333 175.199 174.700 0.277 0.000 2.119 69 T CA 1.666 63.885 62.100 0.198 0.000 3.358 69 T CB -2.429 66.560 68.868 0.203 0.000 1.764 69 T HN 1.618 nan 8.240 nan 0.000 1.202 70 Q N 0.693 120.652 119.800 0.265 0.000 2.432 70 Q HA 0.357 4.697 4.340 -0.000 0.000 0.264 70 Q C -0.790 175.183 176.000 -0.045 0.000 1.035 70 Q CA 0.675 56.527 55.803 0.082 0.000 0.908 70 Q CB 0.490 29.284 28.738 0.093 0.000 1.280 70 Q HN 0.509 nan 8.270 nan 0.000 0.455 71 T N 3.433 117.880 114.554 -0.177 0.000 2.977 71 T HA 0.250 4.599 4.350 -0.000 0.000 0.346 71 T C -0.776 173.846 174.700 -0.129 0.000 1.140 71 T CA -0.557 61.468 62.100 -0.124 0.000 1.040 71 T CB 0.859 69.645 68.868 -0.137 0.000 1.046 71 T HN 0.481 nan 8.240 nan 0.000 0.494 72 V N 3.262 123.130 119.914 -0.076 0.000 2.583 72 V HA 0.205 4.325 4.120 -0.000 0.000 0.302 72 V C 1.661 177.714 176.094 -0.067 0.000 1.033 72 V CA 1.594 63.857 62.300 -0.062 0.000 1.194 72 V CB -0.251 31.553 31.823 -0.030 0.000 0.879 72 V HN 1.228 nan 8.190 nan 0.000 0.482 73 G N 3.520 112.275 108.800 -0.075 0.000 2.184 73 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 73 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 73 G C 0.528 175.377 174.900 -0.085 0.000 0.975 73 G CA 0.062 45.122 45.100 -0.067 0.000 0.642 73 G HN 1.375 nan 8.290 nan 0.000 0.536 74 G N -1.181 107.546 108.800 -0.122 0.000 2.528 74 G HA2 0.590 4.550 3.960 -0.000 0.000 0.289 74 G HA3 0.590 4.550 3.960 -0.000 0.000 0.289 74 G C -0.006 174.798 174.900 -0.161 0.000 1.192 74 G CA 0.020 45.040 45.100 -0.133 0.000 0.921 74 G HN 0.874 nan 8.290 nan 0.000 0.512 75 V N 1.348 121.181 119.914 -0.136 0.000 2.339 75 V HA 0.188 4.308 4.120 -0.000 0.000 0.261 75 V C -0.082 175.903 176.094 -0.182 0.000 1.058 75 V CA -0.140 62.083 62.300 -0.129 0.000 0.897 75 V CB 0.274 32.053 31.823 -0.073 0.000 1.052 75 V HN 0.688 nan 8.190 nan 0.000 0.480 76 E N 5.755 125.783 120.200 -0.287 0.000 2.113 76 E HA 0.539 4.889 4.350 -0.000 0.000 0.273 76 E C -1.123 175.384 176.600 -0.155 0.000 0.924 76 E CA -0.699 55.443 56.400 -0.430 0.000 0.764 76 E CB 1.688 30.665 29.700 -1.205 0.000 1.104 76 E HN 0.295 nan 8.360 nan 0.000 0.406 77 L N 3.772 125.016 121.223 0.036 0.000 2.341 77 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 77 L C -2.063 174.954 176.870 0.246 0.000 1.009 77 L CA -2.381 52.543 54.840 0.139 0.000 0.819 77 L CB 0.916 43.019 42.059 0.074 0.000 1.323 77 L HN 0.477 nan 8.230 nan 0.000 0.425 78 P HA 0.214 nan 4.420 nan 0.000 0.279 78 P C 0.943 178.387 177.300 0.240 0.000 1.239 78 P CA -0.448 62.752 63.100 0.167 0.000 0.789 78 P CB 1.662 33.427 31.700 0.108 0.000 0.933 79 V N 2.591 122.616 119.914 0.185 0.000 2.370 79 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 79 V C 2.569 178.802 176.094 0.232 0.000 1.068 79 V CA 2.714 65.139 62.300 0.208 0.000 1.061 79 V CB -1.502 30.412 31.823 0.152 0.000 0.656 79 V HN 0.780 nan 8.190 nan 0.000 0.455 80 A N -0.562 122.363 122.820 0.176 0.000 2.125 80 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 80 A C 2.244 179.887 177.584 0.098 0.000 1.156 80 A CA 1.691 53.823 52.037 0.158 0.000 0.671 80 A CB -0.435 18.623 19.000 0.097 0.000 0.794 80 A HN 0.606 nan 8.150 nan 0.000 0.459 81 A N -2.361 120.496 122.820 0.062 0.000 2.132 81 A HA 0.166 4.486 4.320 -0.000 0.000 0.213 81 A C 1.312 178.694 177.584 -0.337 0.000 1.154 81 A CA 0.393 52.342 52.037 -0.147 0.000 0.753 81 A CB -0.437 18.436 19.000 -0.213 0.000 0.826 81 A HN 0.682 nan 8.150 nan 0.000 0.469 82 W N 0.284 121.582 121.300 -0.002 0.000 3.123 82 W HA 0.398 5.058 4.660 -0.000 0.000 0.383 82 W C 0.289 176.757 176.519 -0.086 0.000 1.102 82 W CA -0.288 57.035 57.345 -0.037 0.000 1.865 82 W CB 0.521 29.962 29.460 -0.033 0.000 1.111 82 W HN -0.001 nan 8.180 nan 0.000 0.621 83 R N -0.287 120.242 120.500 0.048 0.000 2.698 83 R HA 0.546 4.886 4.340 -0.000 0.000 0.275 83 R C -0.754 175.389 176.300 -0.262 0.000 1.001 83 R CA -0.718 55.286 56.100 -0.161 0.000 0.896 83 R CB 2.157 32.306 30.300 -0.251 0.000 1.218 83 R HN -0.308 nan 8.270 nan 0.000 0.462 84 S N 1.366 116.831 115.700 -0.392 0.000 2.503 84 S HA 0.584 5.054 4.470 -0.000 0.000 0.301 84 S C -1.425 172.920 174.600 -0.426 0.000 1.087 84 S CA -0.551 57.502 58.200 -0.245 0.000 1.042 84 S CB 0.809 63.940 63.200 -0.115 0.000 1.043 84 S HN 0.346 nan 8.310 nan 0.000 0.489 85 Y N 1.641 121.950 120.300 0.015 0.000 2.376 85 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 85 Y C -0.422 175.497 175.900 0.030 0.000 0.965 85 Y CA -1.061 57.055 58.100 0.026 0.000 1.078 85 Y CB 1.191 39.667 38.460 0.027 0.000 1.193 85 Y HN 0.469 nan 8.280 nan 0.000 0.452 86 L N 3.104 124.431 121.223 0.173 0.000 2.341 86 L HA 0.956 5.296 4.340 -0.000 0.000 0.278 86 L C -0.942 176.003 176.870 0.125 0.000 1.005 86 L CA -0.773 54.140 54.840 0.121 0.000 0.818 86 L CB 1.408 43.520 42.059 0.087 0.000 1.259 86 L HN 0.685 nan 8.230 nan 0.000 0.418 87 A N 6.565 129.445 122.820 0.099 0.000 2.375 87 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 87 A C -0.793 176.833 177.584 0.070 0.000 1.160 87 A CA -0.483 51.606 52.037 0.087 0.000 0.747 87 A CB 0.619 19.664 19.000 0.074 0.000 1.170 87 A HN 0.753 nan 8.150 nan 0.000 0.458 88 M N 1.901 121.545 119.600 0.073 0.000 2.404 88 M HA 0.442 4.922 4.480 -0.000 0.000 0.338 88 M C -0.404 175.939 176.300 0.072 0.000 1.150 88 M CA -0.040 55.298 55.300 0.064 0.000 1.016 88 M CB 2.082 34.717 32.600 0.058 0.000 1.672 88 M HN 0.566 nan 8.290 nan 0.000 0.448 89 K N 3.094 123.532 120.400 0.064 0.000 2.613 89 K HA 0.460 4.780 4.320 -0.000 0.000 0.248 89 K C -1.816 174.829 176.600 0.075 0.000 0.959 89 K CA -0.723 55.606 56.287 0.072 0.000 0.855 89 K CB 2.127 34.658 32.500 0.052 0.000 1.143 89 K HN 0.412 nan 8.250 nan 0.000 0.437 90 L N 2.808 124.099 121.223 0.114 0.000 2.276 90 L HA 0.375 4.715 4.340 -0.000 0.000 0.286 90 L C -0.831 176.122 176.870 0.138 0.000 1.024 90 L CA 0.210 55.122 54.840 0.119 0.000 0.826 90 L CB 1.552 43.689 42.059 0.129 0.000 1.211 90 L HN 0.454 nan 8.230 nan 0.000 0.422 91 T N 6.756 121.362 114.554 0.087 0.000 2.767 91 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 91 T C -0.132 174.611 174.700 0.071 0.000 0.973 91 T CA -0.039 62.100 62.100 0.066 0.000 0.996 91 T CB 0.524 69.416 68.868 0.042 0.000 0.927 91 T HN 0.409 nan 8.240 nan 0.000 0.456 92 I N 5.049 125.659 120.570 0.068 0.000 2.478 92 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 92 I C -2.518 173.613 176.117 0.022 0.000 1.042 92 I CA -2.803 58.535 61.300 0.064 0.000 1.067 92 I CB 2.512 40.575 38.000 0.105 0.000 1.233 92 I HN 0.292 nan 8.210 nan 0.000 0.431 93 P HA 0.068 nan 4.420 nan 0.000 0.266 93 P C 1.155 178.383 177.300 -0.121 0.000 1.195 93 P CA -0.094 63.006 63.100 0.000 0.000 0.768 93 P CB 0.505 32.294 31.700 0.148 0.000 0.838 94 I N -1.785 118.571 120.570 -0.356 0.000 3.010 94 I HA -0.154 4.016 4.170 -0.000 0.000 0.271 94 I C 0.477 176.297 176.117 -0.495 0.000 1.293 94 I CA 1.454 62.487 61.300 -0.443 0.000 1.452 94 I CB -0.770 36.906 38.000 -0.540 0.000 1.082 94 I HN 0.120 nan 8.210 nan 0.000 0.484 95 F N 2.176 122.133 119.950 0.013 0.000 2.776 95 F HA 0.441 4.968 4.527 -0.000 0.000 0.300 95 F C 1.775 177.584 175.800 0.015 0.000 1.116 95 F CA -0.337 57.670 58.000 0.012 0.000 1.375 95 F CB -0.527 38.478 39.000 0.010 0.000 1.109 95 F HN 0.012 nan 8.300 nan 0.000 0.585 96 A N 1.201 124.090 122.820 0.115 0.000 2.454 96 A HA 0.409 4.729 4.320 -0.000 0.000 0.260 96 A C 0.803 178.425 177.584 0.064 0.000 1.106 96 A CA -0.018 52.073 52.037 0.090 0.000 0.780 96 A CB -0.432 18.610 19.000 0.069 0.000 1.044 96 A HN 0.301 nan 8.150 nan 0.000 0.498 97 T N 0.803 115.395 114.554 0.063 0.000 2.824 97 T HA 0.199 4.549 4.350 -0.000 0.000 0.277 97 T C 1.025 175.747 174.700 0.037 0.000 0.975 97 T CA -0.140 61.989 62.100 0.047 0.000 0.966 97 T CB 0.377 69.271 68.868 0.044 0.000 1.054 97 T HN 0.491 nan 8.240 nan 0.000 0.533 98 N N 0.401 119.119 118.700 0.031 0.000 2.149 98 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 98 N C 2.153 177.674 175.510 0.019 0.000 1.019 98 N CA 1.573 54.637 53.050 0.025 0.000 0.857 98 N CB -0.621 37.878 38.487 0.020 0.000 0.997 98 N HN 0.598 nan 8.380 nan 0.000 0.426 99 S N 0.485 116.197 115.700 0.019 0.000 2.356 99 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 99 S C 1.233 175.843 174.600 0.016 0.000 1.032 99 S CA 1.057 59.266 58.200 0.015 0.000 1.005 99 S CB -0.343 62.866 63.200 0.015 0.000 0.867 99 S HN 0.364 nan 8.310 nan 0.000 0.449 100 D N 1.054 121.469 120.400 0.025 0.000 2.133 100 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 100 D C 2.075 178.388 176.300 0.022 0.000 0.997 100 D CA 1.080 55.097 54.000 0.028 0.000 0.840 100 D CB -0.535 40.292 40.800 0.045 0.000 0.947 100 D HN 0.376 nan 8.370 nan 0.000 0.452 101 C N 0.828 120.141 119.300 0.022 0.000 2.435 101 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 101 C C 2.596 177.580 174.990 -0.010 0.000 1.321 101 C CA 0.192 59.217 59.018 0.012 0.000 1.752 101 C CB -0.808 26.945 27.740 0.021 0.000 1.959 101 C HN 0.395 nan 8.230 nan 0.000 0.500 102 E N 0.561 120.757 120.200 -0.007 0.000 2.110 102 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 102 E C 2.048 178.638 176.600 -0.016 0.000 0.988 102 E CA 0.905 57.296 56.400 -0.016 0.000 0.804 102 E CB -0.210 29.485 29.700 -0.009 0.000 0.745 102 E HN 0.656 nan 8.360 nan 0.000 0.458 103 L N 0.724 121.942 121.223 -0.007 0.000 2.109 103 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 103 L C 2.123 178.987 176.870 -0.010 0.000 1.086 103 L CA 0.977 55.813 54.840 -0.006 0.000 0.760 103 L CB -0.014 42.046 42.059 0.001 0.000 0.910 103 L HN 0.120 nan 8.230 nan 0.000 0.437 104 I N -1.094 119.471 120.570 -0.009 0.000 2.286 104 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 104 I C 2.343 178.442 176.117 -0.031 0.000 1.115 104 I CA 1.016 62.308 61.300 -0.013 0.000 1.392 104 I CB -0.253 37.743 38.000 -0.007 0.000 1.065 104 I HN 0.094 nan 8.210 nan 0.000 0.418 105 V N 0.823 120.710 119.914 -0.045 0.000 2.358 105 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 105 V C 2.424 178.491 176.094 -0.044 0.000 1.047 105 V CA 1.750 64.013 62.300 -0.061 0.000 1.035 105 V CB -0.614 31.165 31.823 -0.073 0.000 0.658 105 V HN 0.377 nan 8.190 nan 0.000 0.452 106 K N 0.196 120.576 120.400 -0.032 0.000 2.057 106 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 106 K C 2.323 178.910 176.600 -0.021 0.000 1.049 106 K CA 1.488 57.760 56.287 -0.025 0.000 0.931 106 K CB -0.440 32.049 32.500 -0.019 0.000 0.714 106 K HN 0.473 nan 8.250 nan 0.000 0.440 107 A N 1.379 124.188 122.820 -0.018 0.000 1.908 107 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 107 A C 2.139 179.714 177.584 -0.016 0.000 1.181 107 A CA 1.669 53.698 52.037 -0.013 0.000 0.627 107 A CB -0.485 18.510 19.000 -0.009 0.000 0.818 107 A HN 0.212 nan 8.150 nan 0.000 0.445 108 M N -1.046 118.540 119.600 -0.022 0.000 2.159 108 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 108 M C 2.443 178.729 176.300 -0.023 0.000 1.063 108 M CA 1.664 56.950 55.300 -0.024 0.000 1.110 108 M CB -0.370 32.208 32.600 -0.036 0.000 1.374 108 M HN 0.521 nan 8.290 nan 0.000 0.411 109 Q N -0.398 119.386 119.800 -0.027 0.000 2.046 109 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 109 Q C 2.242 178.232 176.000 -0.017 0.000 0.975 109 Q CA 1.454 57.242 55.803 -0.024 0.000 0.836 109 Q CB -0.450 28.271 28.738 -0.028 0.000 0.896 109 Q HN 0.664 nan 8.270 nan 0.000 0.428 110 G N 1.345 110.136 108.800 -0.016 0.000 2.418 110 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 110 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 110 G C 1.419 176.312 174.900 -0.011 0.000 1.158 110 G CA 0.734 45.827 45.100 -0.013 0.000 0.771 110 G HN 0.255 nan 8.290 nan 0.000 0.545 111 L N 0.178 121.395 121.223 -0.010 0.000 2.043 111 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 111 L C 2.269 179.136 176.870 -0.006 0.000 1.075 111 L CA 1.641 56.476 54.840 -0.008 0.000 0.752 111 L CB -0.191 41.864 42.059 -0.006 0.000 0.891 111 L HN 0.224 nan 8.230 nan 0.000 0.432 112 L N -0.965 120.254 121.223 -0.006 0.000 2.640 112 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 112 L C 0.940 177.807 176.870 -0.004 0.000 1.123 112 L CA -0.267 54.571 54.840 -0.003 0.000 0.900 112 L CB -0.344 41.715 42.059 -0.001 0.000 1.146 112 L HN 0.114 nan 8.230 nan 0.000 0.484 113 K N 1.415 121.811 120.400 -0.007 0.000 2.485 113 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 113 K C -0.239 176.359 176.600 -0.005 0.000 0.990 113 K CA -0.159 56.123 56.287 -0.007 0.000 0.994 113 K CB 0.480 32.975 32.500 -0.009 0.000 0.906 113 K HN -0.111 nan 8.250 nan 0.000 0.488 114 D N 2.030 122.428 120.400 -0.003 0.000 2.493 114 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 114 D C 0.966 177.264 176.300 -0.003 0.000 1.142 114 D CA 2.055 56.055 54.000 -0.001 0.000 0.872 114 D CB 0.531 41.331 40.800 0.000 0.000 1.173 114 D HN 0.719 nan 8.370 nan 0.000 0.467 115 G N 2.535 111.333 108.800 -0.003 0.000 2.213 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 115 G C 0.430 175.323 174.900 -0.012 0.000 0.992 115 G CA -0.372 44.725 45.100 -0.006 0.000 0.632 115 G HN 0.541 nan 8.290 nan 0.000 0.511 116 N N 1.285 119.978 118.700 -0.012 0.000 2.463 116 N HA 0.470 5.210 4.740 -0.000 0.000 0.270 116 N C -1.102 174.394 175.510 -0.023 0.000 1.205 116 N CA -1.430 51.609 53.050 -0.018 0.000 0.974 116 N CB 1.009 39.487 38.487 -0.015 0.000 1.197 116 N HN -0.029 nan 8.380 nan 0.000 0.504 117 P HA -0.188 nan 4.420 nan 0.000 0.212 117 P C 1.425 178.706 177.300 -0.031 0.000 1.174 117 P CA 1.270 64.342 63.100 -0.048 0.000 0.934 117 P CB 0.188 31.856 31.700 -0.054 0.000 0.791 118 I N -0.355 120.204 120.570 -0.019 0.000 2.091 118 I HA -0.181 3.989 4.170 -0.000 0.000 0.239 118 I C -0.425 175.694 176.117 0.003 0.000 1.061 118 I CA 2.488 63.785 61.300 -0.006 0.000 1.317 118 I CB -3.189 34.810 38.000 -0.002 0.000 1.031 118 I HN 0.135 nan 8.210 nan 0.000 0.401 119 P HA -0.064 nan 4.420 nan 0.000 0.220 119 P C 1.744 179.051 177.300 0.012 0.000 1.148 119 P CA 1.309 64.415 63.100 0.009 0.000 0.803 119 P CB 0.012 31.716 31.700 0.006 0.000 0.782 120 S N 0.180 115.884 115.700 0.006 0.000 2.406 120 S HA -0.000 4.470 4.470 -0.000 0.000 0.228 120 S C 2.214 176.832 174.600 0.030 0.000 1.020 120 S CA 1.147 59.355 58.200 0.013 0.000 0.965 120 S CB -0.746 62.453 63.200 -0.001 0.000 0.798 120 S HN 0.203 nan 8.310 nan 0.000 0.488 121 A N 1.720 124.555 122.820 0.026 0.000 1.854 121 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 121 A C 2.046 179.660 177.584 0.050 0.000 1.192 121 A CA 0.989 53.059 52.037 0.053 0.000 0.611 121 A CB -0.714 18.310 19.000 0.040 0.000 0.832 121 A HN 0.439 nan 8.150 nan 0.000 0.442 122 I N 0.101 120.691 120.570 0.033 0.000 2.163 122 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 122 I C 2.788 178.921 176.117 0.027 0.000 1.085 122 I CA 1.245 62.563 61.300 0.029 0.000 1.347 122 I CB -0.305 37.710 38.000 0.024 0.000 1.044 122 I HN 0.338 nan 8.210 nan 0.000 0.408 123 A N 0.257 123.093 122.820 0.027 0.000 2.225 123 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 123 A C 1.909 179.509 177.584 0.027 0.000 1.164 123 A CA 1.500 53.552 52.037 0.024 0.000 0.710 123 A CB -0.505 18.509 19.000 0.023 0.000 0.780 123 A HN 0.465 nan 8.150 nan 0.000 0.473 124 A N -1.157 121.684 122.820 0.036 0.000 2.589 124 A HA 0.386 4.706 4.320 -0.000 0.000 0.283 124 A C 0.538 178.141 177.584 0.030 0.000 1.187 124 A CA -0.024 52.036 52.037 0.038 0.000 0.957 124 A CB -0.148 18.889 19.000 0.062 0.000 1.175 124 A HN 0.319 nan 8.150 nan 0.000 0.532 125 N N 0.294 119.008 118.700 0.024 0.000 2.721 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 125 N C -0.289 175.235 175.510 0.024 0.000 1.072 125 N CA 1.349 54.408 53.050 0.015 0.000 0.710 125 N CB -1.126 37.361 38.487 -0.001 0.000 0.993 125 N HN 0.501 nan 8.380 nan 0.000 0.547 126 S N -1.653 114.078 115.700 0.053 0.000 2.715 126 S HA 0.864 5.334 4.470 -0.000 0.000 0.307 126 S C 0.884 175.543 174.600 0.099 0.000 1.119 126 S CA -0.181 58.070 58.200 0.084 0.000 0.937 126 S CB 2.434 65.733 63.200 0.165 0.000 1.150 126 S HN 0.384 nan 8.310 nan 0.000 0.521 127 G N -0.002 108.879 108.800 0.135 0.000 2.857 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.217 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.217 127 G C -0.951 174.051 174.900 0.169 0.000 1.357 127 G CA -0.556 44.614 45.100 0.116 0.000 1.033 127 G HN 0.495 nan 8.290 nan 0.000 0.571 128 I N 0.727 121.362 120.570 0.108 0.000 2.385 128 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 128 I C -0.332 175.856 176.117 0.119 0.000 0.988 128 I CA -0.639 60.680 61.300 0.032 0.000 1.265 128 I CB 0.501 38.492 38.000 -0.016 0.000 1.388 128 I HN 0.648 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758