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 2wbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL 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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 S N 1.076 116.829 115.700 0.087 0.000 2.586 2 S HA 0.434 4.904 4.470 0.000 0.000 0.296 2 S C -0.313 174.372 174.600 0.141 0.000 1.120 2 S CA 0.073 58.345 58.200 0.120 0.000 0.927 2 S CB 0.684 63.959 63.200 0.126 0.000 1.114 2 S HN 1.750 nan 8.310 nan 0.000 0.453 3 N N 2.842 121.634 118.700 0.153 0.000 2.322 3 N HA 0.120 4.860 4.740 0.000 0.000 0.194 3 N C -0.190 175.488 175.510 0.281 0.000 1.126 3 N CA -0.287 52.861 53.050 0.163 0.000 0.845 3 N CB -0.146 38.407 38.487 0.110 0.000 0.976 3 N HN 0.464 nan 8.380 nan 0.000 0.475 4 F N 3.290 123.284 119.950 0.074 0.000 2.652 4 F HA 0.313 4.840 4.527 -0.000 0.000 0.352 4 F C 0.161 176.013 175.800 0.087 0.000 1.259 4 F CA -1.149 56.866 58.000 0.025 0.000 1.249 4 F CB -1.123 37.788 39.000 -0.149 0.000 1.628 4 F HN 0.000 nan 8.300 nan 0.000 0.654 5 T N 0.718 115.572 114.554 0.499 0.000 2.940 5 T HA 0.396 4.746 4.350 0.000 0.000 0.288 5 T C -0.307 174.729 174.700 0.560 0.000 1.045 5 T CA -0.994 61.319 62.100 0.355 0.000 1.018 5 T CB 2.007 71.024 68.868 0.248 0.000 1.151 5 T HN 0.500 nan 8.240 nan 0.000 0.529 6 Q N 0.498 120.507 119.800 0.348 0.000 2.354 6 Q HA 0.519 4.859 4.340 0.000 0.000 0.244 6 Q C -1.244 174.967 176.000 0.352 0.000 0.969 6 Q CA -0.704 55.290 55.803 0.319 0.000 0.885 6 Q CB 0.349 29.166 28.738 0.132 0.000 1.241 6 Q HN 0.728 nan 8.270 nan 0.000 0.461 7 F N -0.282 119.699 119.950 0.051 0.000 2.711 7 F HA 0.566 5.093 4.527 0.000 0.000 0.313 7 F C -1.513 174.250 175.800 -0.062 0.000 1.141 7 F CA -1.426 56.559 58.000 -0.024 0.000 0.941 7 F CB 0.856 39.809 39.000 -0.079 0.000 1.349 7 F HN 0.321 nan 8.300 nan 0.000 0.464 8 V N 3.139 123.104 119.914 0.085 0.000 2.383 8 V HA 0.409 4.529 4.120 0.000 0.000 0.275 8 V C -0.055 176.029 176.094 -0.016 0.000 1.036 8 V CA -0.306 61.954 62.300 -0.067 0.000 0.889 8 V CB 1.125 32.926 31.823 -0.036 0.000 0.985 8 V HN 1.060 nan 8.190 nan 0.000 0.459 9 L N 6.565 127.669 121.223 -0.198 0.000 2.127 9 L HA 0.373 4.713 4.340 0.000 0.000 0.203 9 L C 0.661 177.483 176.870 -0.080 0.000 1.080 9 L CA 1.697 56.464 54.840 -0.121 0.000 0.768 9 L CB 0.406 42.299 42.059 -0.278 0.000 0.924 9 L HN 0.590 nan 8.230 nan 0.000 0.444 10 V N 1.004 120.832 119.914 -0.143 0.000 2.376 10 V HA 0.291 4.411 4.120 0.000 0.000 0.287 10 V C -1.163 174.884 176.094 -0.078 0.000 1.015 10 V CA -0.862 61.380 62.300 -0.096 0.000 0.834 10 V CB 1.239 32.982 31.823 -0.134 0.000 1.001 10 V HN 0.109 nan 8.190 nan 0.000 0.428 11 D N 4.024 124.400 120.400 -0.040 0.000 2.411 11 D HA 0.185 4.825 4.640 0.000 0.000 0.225 11 D C 0.346 176.630 176.300 -0.027 0.000 1.156 11 D CA -0.078 53.902 54.000 -0.033 0.000 0.874 11 D CB 0.570 41.360 40.800 -0.017 0.000 1.034 11 D HN 0.368 nan 8.370 nan 0.000 0.502 12 N N 2.889 121.569 118.700 -0.033 0.000 2.758 12 N HA 0.222 4.962 4.740 0.000 0.000 0.293 12 N C 0.483 175.982 175.510 -0.018 0.000 1.273 12 N CA 0.057 53.093 53.050 -0.022 0.000 1.022 12 N CB 0.514 38.986 38.487 -0.025 0.000 1.334 12 N HN 0.671 nan 8.380 nan 0.000 0.519 13 G N 0.287 109.078 108.800 -0.016 0.000 2.372 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.297 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.297 13 G C 1.149 176.040 174.900 -0.014 0.000 1.005 13 G CA 0.777 45.870 45.100 -0.013 0.000 1.173 13 G HN 0.705 nan 8.290 nan 0.000 0.511 14 G N -0.975 107.815 108.800 -0.018 0.000 2.507 14 G HA2 -0.088 3.872 3.960 0.000 0.000 0.240 14 G HA3 -0.088 3.872 3.960 0.000 0.000 0.240 14 G C 0.944 175.832 174.900 -0.021 0.000 1.119 14 G CA 1.420 46.509 45.100 -0.018 0.000 0.664 14 G HN 2.527 nan 8.290 nan 0.000 0.516 15 T N -1.894 112.648 114.554 -0.020 0.000 2.832 15 T HA 0.634 4.984 4.350 0.000 0.000 0.313 15 T C 1.147 175.832 174.700 -0.025 0.000 1.035 15 T CA 0.697 62.785 62.100 -0.020 0.000 0.950 15 T CB 0.964 69.823 68.868 -0.015 0.000 0.984 15 T HN 2.259 nan 8.240 nan 0.000 0.486 16 G N 2.513 111.293 108.800 -0.033 0.000 2.140 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.211 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.211 16 G C -0.395 174.470 174.900 -0.059 0.000 1.013 16 G CA -0.612 44.464 45.100 -0.039 0.000 0.705 16 G HN 0.757 nan 8.290 nan 0.000 0.508 17 D N 0.005 120.366 120.400 -0.065 0.000 2.458 17 D HA 0.376 5.016 4.640 0.000 0.000 0.243 17 D C 0.765 176.981 176.300 -0.140 0.000 1.146 17 D CA 0.234 54.181 54.000 -0.088 0.000 0.877 17 D CB 1.555 42.313 40.800 -0.071 0.000 1.176 17 D HN 0.169 nan 8.370 nan 0.000 0.461 18 V N 2.547 122.332 119.914 -0.214 0.000 2.383 18 V HA 0.401 4.521 4.120 0.000 0.000 0.275 18 V C 0.653 176.554 176.094 -0.321 0.000 1.036 18 V CA -0.403 61.687 62.300 -0.350 0.000 0.889 18 V CB 1.362 32.782 31.823 -0.671 0.000 0.985 18 V HN 0.622 nan 8.190 nan 0.000 0.459 19 T N 4.075 118.464 114.554 -0.275 0.000 2.876 19 T HA 0.738 5.088 4.350 0.000 0.000 0.289 19 T C -1.232 173.309 174.700 -0.266 0.000 1.014 19 T CA -0.495 61.451 62.100 -0.257 0.000 0.986 19 T CB 1.868 70.647 68.868 -0.149 0.000 1.021 19 T HN 0.388 nan 8.240 nan 0.000 0.458 20 V N 2.814 122.513 119.914 -0.358 0.000 2.735 20 V HA 0.919 5.039 4.120 0.000 0.000 0.310 20 V C -0.258 175.766 176.094 -0.117 0.000 1.061 20 V CA -0.401 61.724 62.300 -0.290 0.000 0.913 20 V CB 1.720 33.213 31.823 -0.549 0.000 1.005 20 V HN 1.331 nan 8.190 nan 0.000 0.428 21 A N 6.269 129.135 122.820 0.078 0.000 2.454 21 A HA 0.955 5.275 4.320 0.000 0.000 0.302 21 A C -3.029 174.612 177.584 0.095 0.000 1.079 21 A CA -1.982 50.138 52.037 0.140 0.000 0.731 21 A CB 2.058 21.067 19.000 0.015 0.000 1.299 21 A HN 0.607 nan 8.150 nan 0.000 0.413 22 P HA 0.028 nan 4.420 nan 0.000 0.262 22 P C 0.555 177.618 177.300 -0.394 0.000 1.182 22 P CA 0.940 63.635 63.100 -0.675 0.000 0.761 22 P CB 0.723 31.748 31.700 -1.126 0.000 0.795 23 S N 0.853 116.387 115.700 -0.277 0.000 2.679 23 S HA 0.246 4.716 4.470 0.000 0.000 0.258 23 S C 0.342 174.903 174.600 -0.065 0.000 1.068 23 S CA -0.172 57.953 58.200 -0.125 0.000 1.115 23 S CB 0.098 63.284 63.200 -0.023 0.000 1.078 23 S HN 0.426 nan 8.310 nan 0.000 0.603 24 N N -0.492 118.198 118.700 -0.018 0.000 2.935 24 N HA 0.421 5.161 4.740 0.000 0.000 0.248 24 N C -2.137 173.509 175.510 0.227 0.000 1.276 24 N CA -0.496 52.606 53.050 0.086 0.000 0.906 24 N CB 1.361 39.903 38.487 0.091 0.000 1.564 24 N HN 0.034 nan 8.380 nan 0.000 0.500 25 F N 0.853 120.855 119.950 0.086 0.000 2.901 25 F HA 0.526 5.053 4.527 0.000 0.000 0.329 25 F C 0.030 175.853 175.800 0.039 0.000 1.185 25 F CA -0.430 57.624 58.000 0.089 0.000 1.114 25 F CB -0.177 38.917 39.000 0.155 0.000 1.199 25 F HN 0.554 nan 8.300 nan 0.000 0.513 26 A N 1.054 124.004 122.820 0.217 0.000 2.511 26 A HA 0.304 4.624 4.320 0.000 0.000 0.242 26 A C 0.976 178.614 177.584 0.091 0.000 1.069 26 A CA 0.554 52.650 52.037 0.097 0.000 0.763 26 A CB -0.114 18.930 19.000 0.073 0.000 1.001 26 A HN 0.487 nan 8.150 nan 0.000 0.498 27 N N 0.514 119.227 118.700 0.021 0.000 2.741 27 N HA -0.205 4.535 4.740 0.000 0.000 0.250 27 N C 0.839 176.363 175.510 0.022 0.000 1.115 27 N CA 1.986 55.043 53.050 0.012 0.000 0.724 27 N CB -1.490 37.018 38.487 0.035 0.000 1.090 27 N HN 2.128 nan 8.380 nan 0.000 0.558 28 G N -1.638 107.147 108.800 -0.025 0.000 2.179 28 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 28 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 28 G C -0.038 175.043 174.900 0.302 0.000 1.010 28 G CA 0.487 45.592 45.100 0.009 0.000 0.736 28 G HN 0.491 nan 8.290 nan 0.000 0.513 29 V N 0.761 120.884 119.914 0.349 0.000 2.334 29 V HA 0.735 4.855 4.120 0.000 0.000 0.281 29 V C 0.730 176.920 176.094 0.160 0.000 1.016 29 V CA -0.481 61.960 62.300 0.235 0.000 0.832 29 V CB 1.318 33.234 31.823 0.154 0.000 0.999 29 V HN 1.004 nan 8.190 nan 0.000 0.439 30 A N 4.489 127.183 122.820 -0.210 0.000 2.409 30 A HA 0.576 4.896 4.320 0.000 0.000 0.262 30 A C 0.067 177.504 177.584 -0.245 0.000 1.113 30 A CA -0.117 51.435 52.037 -0.808 0.000 0.790 30 A CB 0.352 18.405 19.000 -1.579 0.000 1.046 30 A HN 0.857 nan 8.150 nan 0.000 0.496 31 E N 2.728 122.867 120.200 -0.103 0.000 2.266 31 E HA 0.456 4.806 4.350 0.000 0.000 0.268 31 E C -1.594 175.104 176.600 0.163 0.000 0.879 31 E CA -0.571 55.926 56.400 0.161 0.000 0.762 31 E CB 1.206 30.991 29.700 0.141 0.000 1.199 31 E HN 0.765 nan 8.360 nan 0.000 0.422 32 W N 6.106 127.505 121.300 0.166 0.000 2.739 32 W HA 0.395 5.055 4.660 0.000 0.000 0.331 32 W C -0.162 176.380 176.519 0.038 0.000 1.049 32 W CA -0.840 56.571 57.345 0.110 0.000 1.234 32 W CB 1.742 31.267 29.460 0.109 0.000 1.404 32 W HN 0.412 nan 8.180 nan 0.000 0.477 33 I N 0.261 120.949 120.570 0.196 0.000 3.002 33 I HA 0.605 4.775 4.170 0.000 0.000 0.310 33 I C 0.169 176.326 176.117 0.066 0.000 1.087 33 I CA -0.903 60.474 61.300 0.129 0.000 1.017 33 I CB 1.045 39.103 38.000 0.097 0.000 1.226 33 I HN 0.303 nan 8.210 nan 0.000 0.443 34 S N 1.983 117.717 115.700 0.058 0.000 2.655 34 S HA 0.242 4.712 4.470 0.000 0.000 0.265 34 S C 0.492 175.100 174.600 0.013 0.000 1.240 34 S CA -0.457 57.744 58.200 0.002 0.000 0.986 34 S CB 0.808 64.016 63.200 0.013 0.000 0.985 34 S HN 0.703 nan 8.310 nan 0.000 0.562 35 S N 1.265 116.958 115.700 -0.011 0.000 4.069 35 S HA 0.313 4.783 4.470 0.000 0.000 0.192 35 S C -0.517 174.085 174.600 0.003 0.000 1.441 35 S CA -0.595 57.601 58.200 -0.007 0.000 0.994 35 S CB -1.932 61.255 63.200 -0.023 0.000 1.456 35 S HN 0.656 nan 8.310 nan 0.000 0.458 36 N N -0.104 118.607 118.700 0.017 0.000 3.091 36 N HA 0.460 5.200 4.740 0.000 0.000 0.329 36 N C -0.782 174.735 175.510 0.011 0.000 1.430 36 N CA -0.879 52.180 53.050 0.016 0.000 0.755 36 N CB 0.961 39.465 38.487 0.028 0.000 1.626 36 N HN 0.320 nan 8.380 nan 0.000 0.614 37 S N -0.440 115.263 115.700 0.005 0.000 2.593 37 S HA 0.218 4.688 4.470 0.000 0.000 0.269 37 S C 1.007 175.611 174.600 0.008 0.000 1.334 37 S CA -0.342 57.860 58.200 0.003 0.000 1.015 37 S CB 1.287 64.485 63.200 -0.002 0.000 0.912 37 S HN 0.501 nan 8.310 nan 0.000 0.541 38 R N 1.257 121.763 120.500 0.011 0.000 2.193 38 R HA -0.062 4.278 4.340 0.000 0.000 0.229 38 R C 2.412 178.718 176.300 0.009 0.000 1.110 38 R CA 1.618 57.728 56.100 0.017 0.000 0.988 38 R CB -0.888 29.424 30.300 0.020 0.000 0.871 38 R HN 0.888 nan 8.270 nan 0.000 0.458 39 S N -0.927 114.772 115.700 -0.000 0.000 2.428 39 S HA -0.084 4.386 4.470 0.000 0.000 0.230 39 S C 1.364 175.944 174.600 -0.033 0.000 1.014 39 S CA 0.611 58.804 58.200 -0.010 0.000 0.957 39 S CB 0.043 63.236 63.200 -0.011 0.000 0.784 39 S HN 0.385 nan 8.310 nan 0.000 0.499 40 Q N 0.596 120.375 119.800 -0.035 0.000 2.179 40 Q HA 0.507 4.847 4.340 0.000 0.000 0.213 40 Q C 0.053 176.021 176.000 -0.054 0.000 0.833 40 Q CA -0.179 55.586 55.803 -0.064 0.000 0.990 40 Q CB 0.965 29.672 28.738 -0.052 0.000 1.132 40 Q HN 0.632 nan 8.270 nan 0.000 0.493 41 A N 0.341 123.151 122.820 -0.017 0.000 2.316 41 A HA 0.408 4.728 4.320 0.000 0.000 0.284 41 A C -0.908 176.691 177.584 0.026 0.000 1.115 41 A CA -0.347 51.718 52.037 0.046 0.000 0.812 41 A CB 0.224 19.260 19.000 0.060 0.000 1.064 41 A HN 0.175 nan 8.150 nan 0.000 0.489 42 Y N 0.846 121.118 120.300 -0.045 0.000 2.397 42 Y HA 0.376 4.926 4.550 0.000 0.000 0.335 42 Y C 0.793 176.688 175.900 -0.008 0.000 1.213 42 Y CA 0.934 59.007 58.100 -0.045 0.000 1.391 42 Y CB 0.770 39.190 38.460 -0.065 0.000 1.293 42 Y HN 0.679 nan 8.280 nan 0.000 0.557 43 K N 1.424 121.914 120.400 0.151 0.000 2.464 43 K HA 0.768 5.088 4.320 0.000 0.000 0.253 43 K C -2.166 174.538 176.600 0.174 0.000 0.933 43 K CA -0.664 55.716 56.287 0.156 0.000 0.801 43 K CB 1.683 34.258 32.500 0.126 0.000 1.271 43 K HN 0.465 nan 8.250 nan 0.000 0.430 44 V N 2.499 122.556 119.914 0.238 0.000 2.638 44 V HA 0.506 4.626 4.120 0.000 0.000 0.306 44 V C -0.692 175.633 176.094 0.385 0.000 1.052 44 V CA -0.645 61.798 62.300 0.239 0.000 0.885 44 V CB 1.913 33.819 31.823 0.139 0.000 0.999 44 V HN 1.020 nan 8.190 nan 0.000 0.424 45 T N 0.316 115.052 114.554 0.303 0.000 2.906 45 T HA 0.743 5.093 4.350 0.000 0.000 0.295 45 T C -0.924 173.940 174.700 0.273 0.000 1.061 45 T CA -0.786 61.509 62.100 0.326 0.000 1.000 45 T CB 1.809 70.805 68.868 0.214 0.000 1.103 45 T HN 0.889 nan 8.240 nan 0.000 0.486 46 C N 2.515 121.977 119.300 0.270 0.000 2.782 46 C HA 0.899 5.359 4.460 0.000 0.000 0.328 46 C C -0.890 174.184 174.990 0.141 0.000 1.145 46 C CA 0.119 59.263 59.018 0.210 0.000 1.358 46 C CB 0.512 28.414 27.740 0.270 0.000 1.841 46 C HN 1.448 nan 8.230 nan 0.000 0.477 47 S N 4.048 119.825 115.700 0.128 0.000 2.556 47 S HA 0.859 5.329 4.470 0.000 0.000 0.271 47 S C -1.393 173.212 174.600 0.009 0.000 1.135 47 S CA -0.610 57.640 58.200 0.082 0.000 0.858 47 S CB 1.302 64.549 63.200 0.078 0.000 1.114 47 S HN 1.246 nan 8.310 nan 0.000 0.468 48 V N 1.666 121.521 119.914 -0.097 0.000 2.540 48 V HA 0.841 4.961 4.120 0.000 0.000 0.302 48 V C -0.088 175.892 176.094 -0.191 0.000 1.035 48 V CA -0.880 61.227 62.300 -0.321 0.000 0.873 48 V CB 1.234 32.740 31.823 -0.528 0.000 0.992 48 V HN 1.176 nan 8.190 nan 0.000 0.428 49 R N 2.549 122.946 120.500 -0.172 0.000 2.771 49 R HA 0.660 5.000 4.340 0.000 0.000 0.274 49 R C -0.967 175.267 176.300 -0.111 0.000 0.987 49 R CA -0.920 55.115 56.100 -0.107 0.000 0.908 49 R CB 2.149 32.413 30.300 -0.060 0.000 1.213 49 R HN 0.605 nan 8.270 nan 0.000 0.468 50 Q N 1.770 121.518 119.800 -0.087 0.000 2.402 50 Q HA 0.096 4.436 4.340 0.000 0.000 0.238 50 Q C 0.425 176.394 176.000 -0.052 0.000 1.126 50 Q CA 0.022 55.779 55.803 -0.076 0.000 0.904 50 Q CB 1.007 29.703 28.738 -0.070 0.000 1.357 50 Q HN 0.846 nan 8.270 nan 0.000 0.491 51 S N 1.617 117.291 115.700 -0.044 0.000 2.338 51 S HA -0.092 4.378 4.470 0.000 0.000 0.218 51 S C 1.135 175.725 174.600 -0.017 0.000 1.032 51 S CA 0.815 59.001 58.200 -0.024 0.000 0.999 51 S CB -0.228 62.964 63.200 -0.013 0.000 0.905 51 S HN 0.553 nan 8.310 nan 0.000 0.439 52 S N 0.168 115.858 115.700 -0.015 0.000 2.718 52 S HA 0.756 5.226 4.470 0.000 0.000 0.292 52 S C 1.294 175.882 174.600 -0.019 0.000 1.125 52 S CA -0.181 58.014 58.200 -0.008 0.000 1.013 52 S CB 0.953 64.156 63.200 0.006 0.000 1.192 52 S HN 0.587 nan 8.310 nan 0.000 0.535 53 A N -0.011 122.802 122.820 -0.011 0.000 1.968 53 A HA 0.102 4.422 4.320 0.000 0.000 0.217 53 A C 1.916 179.474 177.584 -0.044 0.000 1.169 53 A CA 1.021 53.046 52.037 -0.020 0.000 0.638 53 A CB -0.655 18.344 19.000 -0.001 0.000 0.812 53 A HN 0.833 nan 8.150 nan 0.000 0.446 54 Q N -0.534 119.251 119.800 -0.025 0.000 2.188 54 Q HA 0.211 4.551 4.340 0.000 0.000 0.212 54 Q C -0.929 175.031 176.000 -0.068 0.000 0.846 54 Q CA -0.193 55.573 55.803 -0.062 0.000 0.989 54 Q CB 0.282 29.065 28.738 0.075 0.000 1.114 54 Q HN 0.708 nan 8.270 nan 0.000 0.488 55 N N 0.079 118.750 118.700 -0.048 0.000 2.357 55 N HA 0.510 5.250 4.740 0.000 0.000 0.284 55 N C -1.249 174.233 175.510 -0.048 0.000 1.236 55 N CA -0.760 52.272 53.050 -0.030 0.000 0.774 55 N CB 1.806 40.293 38.487 0.000 0.000 1.534 55 N HN -0.122 nan 8.380 nan 0.000 0.478 56 R N 0.687 121.164 120.500 -0.037 0.000 2.750 56 R HA 0.480 4.820 4.340 0.000 0.000 0.281 56 R C -1.132 175.146 176.300 -0.037 0.000 0.972 56 R CA -0.867 55.189 56.100 -0.072 0.000 0.912 56 R CB 2.258 32.493 30.300 -0.108 0.000 1.187 56 R HN 0.351 nan 8.270 nan 0.000 0.464 57 K N 2.447 122.797 120.400 -0.084 0.000 2.507 57 K HA 0.306 4.626 4.320 0.000 0.000 0.252 57 K C -1.551 175.020 176.600 -0.049 0.000 0.943 57 K CA -0.567 55.717 56.287 -0.005 0.000 0.808 57 K CB 1.115 33.618 32.500 0.004 0.000 1.142 57 K HN 0.463 nan 8.250 nan 0.000 0.426 58 Y N 1.275 121.580 120.300 0.009 0.000 2.323 58 Y HA 0.265 4.815 4.550 0.000 0.000 0.331 58 Y C 0.204 176.116 175.900 0.020 0.000 1.092 58 Y CA -0.125 57.983 58.100 0.014 0.000 1.150 58 Y CB 2.197 40.660 38.460 0.006 0.000 1.200 58 Y HN 0.383 nan 8.280 nan 0.000 0.472 59 T N 5.461 120.117 114.554 0.171 0.000 2.833 59 T HA 0.571 4.921 4.350 0.000 0.000 0.297 59 T C -0.546 174.230 174.700 0.128 0.000 1.015 59 T CA -0.479 61.693 62.100 0.121 0.000 0.963 59 T CB 0.162 69.079 68.868 0.083 0.000 0.955 59 T HN 0.351 nan 8.240 nan 0.000 0.449 60 I N 3.194 123.829 120.570 0.110 0.000 2.474 60 I HA 0.533 4.703 4.170 0.000 0.000 0.294 60 I C -0.084 176.090 176.117 0.097 0.000 1.005 60 I CA -0.809 60.551 61.300 0.099 0.000 1.113 60 I CB 1.836 39.871 38.000 0.059 0.000 1.289 60 I HN 0.292 nan 8.210 nan 0.000 0.436 61 K N 4.791 125.260 120.400 0.116 0.000 2.469 61 K HA 0.788 5.108 4.320 0.000 0.000 0.254 61 K C -1.633 175.047 176.600 0.134 0.000 0.939 61 K CA -0.814 55.550 56.287 0.128 0.000 0.812 61 K CB 3.188 35.776 32.500 0.147 0.000 1.301 61 K HN 0.216 nan 8.250 nan 0.000 0.433 62 V N 1.814 121.806 119.914 0.130 0.000 2.709 62 V HA 0.329 4.449 4.120 0.000 0.000 0.308 62 V C -0.906 175.235 176.094 0.079 0.000 1.062 62 V CA -0.870 61.496 62.300 0.110 0.000 0.901 62 V CB 1.994 33.872 31.823 0.091 0.000 1.003 62 V HN 0.733 nan 8.190 nan 0.000 0.425 63 E N 2.698 122.912 120.200 0.024 0.000 2.176 63 E HA 0.596 4.946 4.350 0.000 0.000 0.267 63 E C -1.481 174.995 176.600 -0.207 0.000 0.893 63 E CA -0.630 55.676 56.400 -0.157 0.000 0.761 63 E CB 2.727 32.337 29.700 -0.149 0.000 1.133 63 E HN 0.405 nan 8.360 nan 0.000 0.409 64 V N 5.488 125.230 119.914 -0.286 0.000 2.357 64 V HA 0.333 4.453 4.120 0.000 0.000 0.284 64 V C -2.115 173.691 176.094 -0.480 0.000 1.018 64 V CA -1.725 60.333 62.300 -0.404 0.000 0.841 64 V CB 1.347 33.092 31.823 -0.129 0.000 0.991 64 V HN 0.560 nan 8.190 nan 0.000 0.437 65 P HA 0.397 nan 4.420 nan 0.000 0.287 65 P C -1.271 175.652 177.300 -0.628 0.000 1.270 65 P CA -0.965 61.809 63.100 -0.542 0.000 0.844 65 P CB 1.871 33.295 31.700 -0.460 0.000 1.068 66 K N 2.710 122.618 120.400 -0.820 0.000 2.334 66 K HA 0.306 4.626 4.320 0.000 0.000 0.265 66 K C -0.322 175.933 176.600 -0.575 0.000 1.039 66 K CA -0.778 54.941 56.287 -0.947 0.000 0.920 66 K CB -0.334 30.992 32.500 -1.957 0.000 1.160 66 K HN 0.325 nan 8.250 nan 0.000 0.451 67 V N 1.565 121.264 119.914 -0.358 0.000 2.924 67 V HA 0.854 4.974 4.120 0.000 0.000 0.305 67 V C 0.111 176.098 176.094 -0.180 0.000 1.073 67 V CA -0.144 62.020 62.300 -0.226 0.000 1.098 67 V CB 0.773 32.509 31.823 -0.144 0.000 1.000 67 V HN 0.829 nan 8.190 nan 0.000 0.484 68 A N 2.837 125.580 122.820 -0.128 0.000 2.581 68 A HA 0.844 5.164 4.320 0.000 0.000 0.290 68 A C -0.382 177.168 177.584 -0.057 0.000 1.119 68 A CA -0.517 51.468 52.037 -0.087 0.000 0.670 68 A CB 1.584 20.533 19.000 -0.085 0.000 1.280 68 A HN 0.992 nan 8.150 nan 0.000 0.425 69 T N 1.421 115.952 114.554 -0.038 0.000 2.847 69 T HA 0.541 4.891 4.350 0.000 0.000 0.291 69 T C -0.559 174.131 174.700 -0.017 0.000 0.998 69 T CA -0.199 61.886 62.100 -0.026 0.000 0.967 69 T CB 1.168 70.023 68.868 -0.021 0.000 0.954 69 T HN 0.707 nan 8.240 nan 0.000 0.441 70 Q N 2.140 121.932 119.800 -0.014 0.000 2.245 70 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 70 Q C -0.876 175.122 176.000 -0.004 0.000 0.942 70 Q CA -0.564 55.235 55.803 -0.007 0.000 0.896 70 Q CB 1.121 29.856 28.738 -0.005 0.000 1.272 70 Q HN 0.477 nan 8.270 nan 0.000 0.442 71 T N 3.344 117.898 114.554 -0.001 0.000 2.727 71 T HA 0.373 4.723 4.350 0.000 0.000 0.298 71 T C -0.863 173.839 174.700 0.002 0.000 0.942 71 T CA -0.375 61.725 62.100 0.000 0.000 0.997 71 T CB 0.493 69.362 68.868 0.001 0.000 0.917 71 T HN 0.378 nan 8.240 nan 0.000 0.487 72 V N 2.849 122.764 119.914 0.002 0.000 2.409 72 V HA 0.629 4.749 4.120 0.000 0.000 0.291 72 V C 1.136 177.232 176.094 0.003 0.000 1.020 72 V CA -0.574 61.728 62.300 0.004 0.000 0.848 72 V CB 1.174 32.999 31.823 0.004 0.000 0.990 72 V HN 1.091 nan 8.190 nan 0.000 0.430 73 G N 3.521 112.323 108.800 0.004 0.000 2.258 73 G HA2 0.014 3.974 3.960 0.000 0.000 0.274 73 G HA3 0.014 3.974 3.960 0.000 0.000 0.274 73 G C 1.163 176.065 174.900 0.002 0.000 1.021 73 G CA 0.751 45.853 45.100 0.003 0.000 0.798 73 G HN 2.359 nan 8.290 nan 0.000 0.507 74 G N -3.347 105.454 108.800 0.002 0.000 2.159 74 G HA2 -0.001 3.959 3.960 0.000 0.000 0.256 74 G HA3 -0.001 3.959 3.960 0.000 0.000 0.256 74 G C 0.304 175.204 174.900 0.001 0.000 0.977 74 G CA 0.592 45.693 45.100 0.001 0.000 0.652 74 G HN 1.658 nan 8.290 nan 0.000 0.531 75 V N 0.722 120.636 119.914 0.001 0.000 2.555 75 V HA 0.504 4.624 4.120 0.000 0.000 0.302 75 V C 0.122 176.215 176.094 -0.001 0.000 1.038 75 V CA -0.918 61.382 62.300 -0.000 0.000 0.887 75 V CB 1.854 33.677 31.823 0.000 0.000 0.991 75 V HN 0.352 nan 8.190 nan 0.000 0.434 76 E N 4.796 124.995 120.200 -0.003 0.000 2.167 76 E HA 0.546 4.896 4.350 0.000 0.000 0.284 76 E C -1.205 175.392 176.600 -0.006 0.000 1.016 76 E CA -0.330 56.067 56.400 -0.004 0.000 0.817 76 E CB 1.540 31.237 29.700 -0.005 0.000 1.080 76 E HN 0.452 nan 8.360 nan 0.000 0.397 77 L N 4.942 126.161 121.223 -0.007 0.000 2.346 77 L HA 0.438 4.778 4.340 0.000 0.000 0.276 77 L C -2.187 174.675 176.870 -0.013 0.000 1.006 77 L CA -2.542 52.293 54.840 -0.008 0.000 0.817 77 L CB 1.759 43.815 42.059 -0.005 0.000 1.272 77 L HN 0.327 nan 8.230 nan 0.000 0.421 78 P HA 0.143 nan 4.420 nan 0.000 0.271 78 P C -0.795 176.488 177.300 -0.027 0.000 1.233 78 P CA 0.091 63.177 63.100 -0.023 0.000 0.764 78 P CB 1.993 33.681 31.700 -0.020 0.000 0.825 79 V N 2.894 122.784 119.914 -0.040 0.000 3.181 79 V HA 0.739 4.859 4.120 0.000 0.000 0.308 79 V C -0.951 175.096 176.094 -0.078 0.000 1.214 79 V CA -1.053 61.220 62.300 -0.044 0.000 1.053 79 V CB 2.536 34.341 31.823 -0.029 0.000 1.069 79 V HN 0.654 nan 8.190 nan 0.000 0.441 80 A N 1.345 124.114 122.820 -0.085 0.000 2.287 80 A HA 0.776 5.096 4.320 0.000 0.000 0.317 80 A C 0.769 178.275 177.584 -0.129 0.000 1.220 80 A CA 0.218 52.164 52.037 -0.152 0.000 0.835 80 A CB 1.413 20.317 19.000 -0.159 0.000 1.180 80 A HN 1.545 nan 8.150 nan 0.000 0.500 81 A N 3.045 125.743 122.820 -0.203 0.000 2.019 81 A HA 0.265 4.585 4.320 0.000 0.000 0.219 81 A C 0.738 178.352 177.584 0.049 0.000 1.164 81 A CA 1.462 53.435 52.037 -0.107 0.000 0.644 81 A CB -0.310 18.590 19.000 -0.166 0.000 0.805 81 A HN 1.433 nan 8.150 nan 0.000 0.449 82 W N -3.506 117.770 121.300 -0.041 0.000 3.057 82 W HA 0.693 5.353 4.660 -0.000 0.000 0.328 82 W C -1.289 175.171 176.519 -0.099 0.000 1.232 82 W CA -1.198 56.124 57.345 -0.038 0.000 1.187 82 W CB 0.325 29.772 29.460 -0.023 0.000 1.417 82 W HN -0.118 nan 8.180 nan 0.000 0.569 83 R N 1.076 121.742 120.500 0.277 0.000 2.795 83 R HA 0.575 4.915 4.340 0.000 0.000 0.275 83 R C -0.727 175.554 176.300 -0.031 0.000 0.981 83 R CA -0.773 55.300 56.100 -0.045 0.000 0.917 83 R CB 2.595 32.678 30.300 -0.362 0.000 1.202 83 R HN 0.431 nan 8.270 nan 0.000 0.469 84 S N 1.159 116.779 115.700 -0.133 0.000 2.549 84 S HA 0.556 5.026 4.470 0.000 0.000 0.297 84 S C -1.489 172.891 174.600 -0.368 0.000 1.115 84 S CA -0.460 57.688 58.200 -0.086 0.000 1.059 84 S CB 0.567 63.826 63.200 0.097 0.000 1.046 84 S HN 0.428 nan 8.310 nan 0.000 0.506 85 Y N 3.085 123.426 120.300 0.068 0.000 2.338 85 Y HA 0.543 5.093 4.550 0.000 0.000 0.333 85 Y C -0.323 175.606 175.900 0.048 0.000 0.968 85 Y CA -0.871 57.262 58.100 0.055 0.000 1.123 85 Y CB 1.521 40.009 38.460 0.047 0.000 1.165 85 Y HN 0.563 nan 8.280 nan 0.000 0.452 86 L N 4.429 125.760 121.223 0.180 0.000 2.309 86 L HA 0.610 4.950 4.340 0.000 0.000 0.282 86 L C -0.978 175.972 176.870 0.133 0.000 1.036 86 L CA -0.330 54.584 54.840 0.125 0.000 0.806 86 L CB 1.214 43.325 42.059 0.087 0.000 1.220 86 L HN 0.696 nan 8.230 nan 0.000 0.429 87 N N 5.901 124.661 118.700 0.101 0.000 2.533 87 N HA 0.490 5.230 4.740 0.000 0.000 0.289 87 N C -1.694 173.855 175.510 0.064 0.000 1.103 87 N CA -0.378 52.725 53.050 0.088 0.000 0.877 87 N CB 1.333 39.870 38.487 0.083 0.000 1.419 87 N HN 0.789 nan 8.380 nan 0.000 0.517 88 M N 0.729 120.365 119.600 0.061 0.000 2.393 88 M HA 0.625 5.105 4.480 0.000 0.000 0.299 88 M C -1.147 175.188 176.300 0.057 0.000 1.103 88 M CA -0.670 54.660 55.300 0.049 0.000 0.910 88 M CB 2.719 35.340 32.600 0.035 0.000 1.659 88 M HN 0.061 nan 8.290 nan 0.000 0.445 89 E N 2.612 122.844 120.200 0.053 0.000 2.176 89 E HA 0.613 4.963 4.350 0.000 0.000 0.267 89 E C -1.830 174.810 176.600 0.067 0.000 0.893 89 E CA -0.955 55.485 56.400 0.066 0.000 0.761 89 E CB 3.057 32.789 29.700 0.054 0.000 1.133 89 E HN 0.636 nan 8.360 nan 0.000 0.409 90 L N 2.492 123.776 121.223 0.100 0.000 2.343 90 L HA 0.398 4.738 4.340 0.000 0.000 0.278 90 L C -0.979 175.970 176.870 0.132 0.000 0.996 90 L CA -0.079 54.816 54.840 0.093 0.000 0.831 90 L CB 1.820 43.914 42.059 0.058 0.000 1.232 90 L HN 0.365 nan 8.230 nan 0.000 0.413 91 T N 6.795 121.403 114.554 0.090 0.000 2.756 91 T HA 0.604 4.954 4.350 0.000 0.000 0.290 91 T C -0.082 174.666 174.700 0.081 0.000 0.985 91 T CA -0.033 62.116 62.100 0.082 0.000 0.955 91 T CB 0.362 69.263 68.868 0.054 0.000 0.930 91 T HN 0.416 nan 8.240 nan 0.000 0.451 92 I N 6.142 126.768 120.570 0.094 0.000 2.433 92 I HA 0.368 4.538 4.170 0.000 0.000 0.292 92 I C -2.084 174.067 176.117 0.056 0.000 1.001 92 I CA -2.882 58.468 61.300 0.084 0.000 1.119 92 I CB 2.420 40.493 38.000 0.121 0.000 1.289 92 I HN 0.324 nan 8.210 nan 0.000 0.438 93 P HA 0.094 nan 4.420 nan 0.000 0.272 93 P C 0.898 178.168 177.300 -0.049 0.000 1.223 93 P CA -0.091 63.046 63.100 0.062 0.000 0.784 93 P CB 0.866 32.684 31.700 0.196 0.000 0.923 94 I N -2.392 118.017 120.570 -0.268 0.000 2.756 94 I HA -0.142 4.028 4.170 0.000 0.000 0.262 94 I C 1.166 177.031 176.117 -0.420 0.000 1.225 94 I CA 1.316 62.384 61.300 -0.386 0.000 1.472 94 I CB -0.962 36.718 38.000 -0.534 0.000 1.094 94 I HN -0.014 nan 8.210 nan 0.000 0.454 95 F N 2.453 122.412 119.950 0.016 0.000 2.802 95 F HA 0.352 4.879 4.527 0.000 0.000 0.300 95 F C 1.748 177.557 175.800 0.015 0.000 1.168 95 F CA -0.111 57.897 58.000 0.013 0.000 1.433 95 F CB -0.650 38.356 39.000 0.011 0.000 1.115 95 F HN 0.016 nan 8.300 nan 0.000 0.582 96 A N 0.576 123.467 122.820 0.118 0.000 2.404 96 A HA 0.358 4.678 4.320 0.000 0.000 0.273 96 A C 0.749 178.368 177.584 0.058 0.000 1.144 96 A CA -0.196 51.894 52.037 0.088 0.000 0.806 96 A CB -0.252 18.788 19.000 0.067 0.000 1.080 96 A HN 0.142 nan 8.150 nan 0.000 0.509 97 T N 2.216 116.804 114.554 0.057 0.000 2.734 97 T HA 0.005 4.355 4.350 0.000 0.000 0.314 97 T C 1.517 176.235 174.700 0.029 0.000 1.057 97 T CA 0.048 62.172 62.100 0.040 0.000 1.047 97 T CB 0.198 69.089 68.868 0.039 0.000 0.991 97 T HN 0.729 nan 8.240 nan 0.000 0.540 98 N N 0.998 119.711 118.700 0.023 0.000 2.188 98 N HA -0.102 4.638 4.740 0.000 0.000 0.184 98 N C 2.284 177.801 175.510 0.011 0.000 1.018 98 N CA 1.412 54.472 53.050 0.016 0.000 0.858 98 N CB -0.610 37.885 38.487 0.014 0.000 0.989 98 N HN 0.658 nan 8.380 nan 0.000 0.426 99 S N 0.538 116.245 115.700 0.012 0.000 2.399 99 S HA -0.112 4.358 4.470 0.000 0.000 0.231 99 S C 1.374 175.979 174.600 0.008 0.000 1.022 99 S CA 1.074 59.279 58.200 0.007 0.000 0.983 99 S CB -0.277 62.928 63.200 0.009 0.000 0.803 99 S HN 0.140 nan 8.310 nan 0.000 0.480 100 D N 1.220 121.630 120.400 0.016 0.000 2.117 100 D HA -0.024 4.616 4.640 0.000 0.000 0.197 100 D C 2.072 178.378 176.300 0.010 0.000 0.987 100 D CA 1.130 55.141 54.000 0.018 0.000 0.829 100 D CB -0.739 40.081 40.800 0.033 0.000 0.961 100 D HN 0.457 nan 8.370 nan 0.000 0.460 101 C N 0.949 120.254 119.300 0.008 0.000 2.440 101 C HA -0.063 4.397 4.460 0.000 0.000 0.278 101 C C 2.536 177.511 174.990 -0.025 0.000 1.295 101 C CA 0.306 59.320 59.018 -0.007 0.000 1.738 101 C CB -0.757 26.982 27.740 -0.002 0.000 1.987 101 C HN 0.409 nan 8.230 nan 0.000 0.492 102 E N 0.363 120.551 120.200 -0.019 0.000 2.160 102 E HA -0.221 4.129 4.350 0.000 0.000 0.195 102 E C 1.922 178.505 176.600 -0.027 0.000 0.991 102 E CA 0.888 57.272 56.400 -0.027 0.000 0.810 102 E CB -0.205 29.484 29.700 -0.019 0.000 0.742 102 E HN 0.441 nan 8.360 nan 0.000 0.466 103 L N 0.774 121.986 121.223 -0.018 0.000 2.046 103 L HA -0.177 4.163 4.340 0.000 0.000 0.208 103 L C 2.059 178.915 176.870 -0.022 0.000 1.077 103 L CA 1.461 56.291 54.840 -0.016 0.000 0.747 103 L CB -0.244 41.811 42.059 -0.007 0.000 0.896 103 L HN 0.163 nan 8.230 nan 0.000 0.432 104 I N -2.077 118.477 120.570 -0.026 0.000 2.179 104 I HA -0.281 3.889 4.170 0.000 0.000 0.242 104 I C 2.304 178.389 176.117 -0.052 0.000 1.088 104 I CA 0.960 62.239 61.300 -0.036 0.000 1.357 104 I CB -0.473 37.502 38.000 -0.041 0.000 1.051 104 I HN 0.009 nan 8.210 nan 0.000 0.409 105 V N 1.040 120.915 119.914 -0.065 0.000 2.343 105 V HA -0.275 3.845 4.120 0.000 0.000 0.247 105 V C 2.441 178.500 176.094 -0.058 0.000 1.051 105 V CA 1.804 64.058 62.300 -0.078 0.000 1.036 105 V CB -0.713 31.058 31.823 -0.087 0.000 0.654 105 V HN 0.389 nan 8.190 nan 0.000 0.451 106 K N 0.155 120.529 120.400 -0.044 0.000 2.097 106 K HA -0.111 4.209 4.320 0.000 0.000 0.206 106 K C 2.278 178.859 176.600 -0.031 0.000 1.049 106 K CA 1.424 57.690 56.287 -0.035 0.000 0.933 106 K CB -0.350 32.134 32.500 -0.027 0.000 0.717 106 K HN 0.490 nan 8.250 nan 0.000 0.442 107 A N 1.207 124.010 122.820 -0.029 0.000 1.930 107 A HA -0.106 4.214 4.320 0.000 0.000 0.217 107 A C 2.095 179.662 177.584 -0.027 0.000 1.175 107 A CA 1.204 53.226 52.037 -0.024 0.000 0.627 107 A CB -0.344 18.644 19.000 -0.020 0.000 0.815 107 A HN 0.160 nan 8.150 nan 0.000 0.443 108 M N -0.089 119.489 119.600 -0.036 0.000 2.175 108 M HA -0.196 4.284 4.480 0.000 0.000 0.264 108 M C 2.431 178.709 176.300 -0.037 0.000 1.063 108 M CA 1.723 57.000 55.300 -0.038 0.000 1.119 108 M CB -0.409 32.158 32.600 -0.054 0.000 1.377 108 M HN 0.679 nan 8.290 nan 0.000 0.415 109 Q N -0.496 119.280 119.800 -0.041 0.000 2.245 109 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 109 Q C 1.982 177.966 176.000 -0.027 0.000 0.955 109 Q CA 1.356 57.137 55.803 -0.037 0.000 0.870 109 Q CB -0.632 28.080 28.738 -0.042 0.000 0.945 109 Q HN 0.508 nan 8.270 nan 0.000 0.461 110 G N 2.254 111.039 108.800 -0.025 0.000 2.418 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 110 G C 1.453 176.342 174.900 -0.017 0.000 1.158 110 G CA 0.798 45.886 45.100 -0.020 0.000 0.771 110 G HN 0.305 nan 8.290 nan 0.000 0.545 111 L N 0.067 121.280 121.223 -0.017 0.000 2.043 111 L HA -0.004 4.336 4.340 0.000 0.000 0.212 111 L C 2.196 179.058 176.870 -0.012 0.000 1.075 111 L CA 1.637 56.469 54.840 -0.014 0.000 0.752 111 L CB -0.114 41.937 42.059 -0.014 0.000 0.891 111 L HN 0.204 nan 8.230 nan 0.000 0.432 112 L N -0.850 120.365 121.223 -0.013 0.000 2.667 112 L HA 0.134 4.474 4.340 0.000 0.000 0.232 112 L C 0.862 177.726 176.870 -0.010 0.000 1.138 112 L CA -0.264 54.571 54.840 -0.009 0.000 0.921 112 L CB -0.374 41.680 42.059 -0.008 0.000 1.180 112 L HN 0.097 nan 8.230 nan 0.000 0.487 113 K N 1.260 121.652 120.400 -0.012 0.000 2.436 113 K HA -0.026 4.294 4.320 0.000 0.000 0.275 113 K C -0.304 176.290 176.600 -0.009 0.000 0.999 113 K CA -0.365 55.914 56.287 -0.012 0.000 0.980 113 K CB 0.534 33.026 32.500 -0.014 0.000 0.919 113 K HN -0.084 nan 8.250 nan 0.000 0.484 114 D N 2.109 122.504 120.400 -0.008 0.000 2.531 114 D HA 0.032 4.672 4.640 0.000 0.000 0.239 114 D C 1.088 177.383 176.300 -0.009 0.000 1.144 114 D CA 1.814 55.811 54.000 -0.006 0.000 0.869 114 D CB 0.628 41.425 40.800 -0.004 0.000 1.160 114 D HN 0.799 nan 8.370 nan 0.000 0.484 115 G N 2.699 111.494 108.800 -0.009 0.000 2.241 115 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 115 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 115 G C 0.644 175.533 174.900 -0.018 0.000 0.998 115 G CA -0.233 44.859 45.100 -0.013 0.000 0.621 115 G HN 0.526 nan 8.290 nan 0.000 0.519 116 N N 1.528 120.217 118.700 -0.017 0.000 2.381 116 N HA 0.395 5.135 4.740 0.000 0.000 0.254 116 N C -0.937 174.558 175.510 -0.025 0.000 1.264 116 N CA -1.103 51.935 53.050 -0.021 0.000 0.942 116 N CB 0.735 39.212 38.487 -0.018 0.000 1.190 116 N HN 0.038 nan 8.380 nan 0.000 0.495 117 P HA -0.085 nan 4.420 nan 0.000 0.214 117 P C 1.438 178.721 177.300 -0.028 0.000 1.163 117 P CA 1.319 64.394 63.100 -0.041 0.000 0.883 117 P CB 0.246 31.917 31.700 -0.048 0.000 0.788 118 I N 0.640 121.200 120.570 -0.017 0.000 2.179 118 I HA -0.138 4.032 4.170 0.000 0.000 0.242 118 I C -0.326 175.790 176.117 -0.001 0.000 1.088 118 I CA 1.764 63.060 61.300 -0.007 0.000 1.357 118 I CB -2.018 35.980 38.000 -0.003 0.000 1.051 118 I HN 0.051 nan 8.210 nan 0.000 0.409 119 P HA -0.115 nan 4.420 nan 0.000 0.218 119 P C 1.610 178.912 177.300 0.004 0.000 1.148 119 P CA 1.523 64.625 63.100 0.003 0.000 0.822 119 P CB -0.023 31.678 31.700 0.001 0.000 0.784 120 S N 0.245 115.943 115.700 -0.004 0.000 2.383 120 S HA -0.052 4.418 4.470 0.000 0.000 0.227 120 S C 2.235 176.839 174.600 0.006 0.000 1.026 120 S CA 1.281 59.479 58.200 -0.003 0.000 0.981 120 S CB -0.892 62.296 63.200 -0.019 0.000 0.818 120 S HN 0.202 nan 8.310 nan 0.000 0.472 121 A N 1.702 124.525 122.820 0.005 0.000 1.873 121 A HA -0.003 4.317 4.320 0.000 0.000 0.215 121 A C 2.071 179.673 177.584 0.030 0.000 1.186 121 A CA 1.105 53.157 52.037 0.025 0.000 0.616 121 A CB -0.749 18.265 19.000 0.023 0.000 0.823 121 A HN 0.452 nan 8.150 nan 0.000 0.442 122 I N -0.043 120.541 120.570 0.022 0.000 2.163 122 I HA -0.312 3.858 4.170 0.000 0.000 0.243 122 I C 2.833 178.964 176.117 0.025 0.000 1.085 122 I CA 1.280 62.593 61.300 0.023 0.000 1.347 122 I CB -0.321 37.693 38.000 0.022 0.000 1.044 122 I HN 0.353 nan 8.210 nan 0.000 0.408 123 A N 0.232 123.067 122.820 0.025 0.000 2.172 123 A HA 0.117 4.437 4.320 0.000 0.000 0.216 123 A C 2.119 179.720 177.584 0.028 0.000 1.154 123 A CA 1.469 53.522 52.037 0.027 0.000 0.701 123 A CB -0.456 18.558 19.000 0.023 0.000 0.789 123 A HN 0.456 nan 8.150 nan 0.000 0.465 124 A N -1.232 121.606 122.820 0.031 0.000 2.430 124 A HA 0.311 4.631 4.320 0.000 0.000 0.243 124 A C 0.658 178.262 177.584 0.034 0.000 1.254 124 A CA 0.108 52.167 52.037 0.036 0.000 0.914 124 A CB -0.227 18.802 19.000 0.048 0.000 0.998 124 A HN 0.392 nan 8.150 nan 0.000 0.515 125 N N 0.388 119.104 118.700 0.026 0.000 2.740 125 N HA -0.151 4.589 4.740 0.000 0.000 0.248 125 N C -0.010 175.517 175.510 0.028 0.000 1.062 125 N CA 1.216 54.276 53.050 0.016 0.000 0.704 125 N CB -1.142 37.347 38.487 0.003 0.000 0.968 125 N HN 0.669 nan 8.380 nan 0.000 0.547 126 S N -1.607 114.124 115.700 0.052 0.000 2.638 126 S HA 0.825 5.295 4.470 0.000 0.000 0.302 126 S C 0.616 175.274 174.600 0.097 0.000 1.096 126 S CA 0.141 58.395 58.200 0.091 0.000 0.953 126 S CB 2.255 65.549 63.200 0.157 0.000 1.107 126 S HN 0.299 nan 8.310 nan 0.000 0.503 127 G N 0.737 109.617 108.800 0.133 0.000 2.583 127 G HA2 0.618 4.578 3.960 0.000 0.000 0.280 127 G HA3 0.618 4.578 3.960 0.000 0.000 0.280 127 G C -0.995 174.023 174.900 0.196 0.000 1.376 127 G CA -0.782 44.394 45.100 0.126 0.000 1.043 127 G HN 0.683 nan 8.290 nan 0.000 0.538 128 I N 0.129 120.784 120.570 0.142 0.000 2.437 128 I HA 0.540 4.710 4.170 0.000 0.000 0.298 128 I C -0.466 175.756 176.117 0.175 0.000 0.984 128 I CA -0.164 61.182 61.300 0.076 0.000 1.214 128 I CB 1.418 39.426 38.000 0.012 0.000 1.365 128 I HN 0.588 nan 8.210 nan 0.000 0.469 129 Y N 0.000 120.299 120.300 -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 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758