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 1zdj_1_C 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 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.408 116.166 115.700 0.096 0.000 2.537 2 S HA 0.566 5.036 4.470 0.000 0.000 0.271 2 S C -0.208 174.484 174.600 0.152 0.000 1.148 2 S CA -0.218 58.066 58.200 0.139 0.000 0.868 2 S CB 1.517 64.816 63.200 0.165 0.000 1.115 2 S HN 1.199 nan 8.310 nan 0.000 0.461 3 N N 0.252 119.069 118.700 0.196 0.000 2.200 3 N HA 0.138 4.878 4.740 0.000 0.000 0.224 3 N C -0.589 175.146 175.510 0.374 0.000 1.179 3 N CA -0.224 52.952 53.050 0.209 0.000 0.877 3 N CB -0.004 38.573 38.487 0.151 0.000 1.072 3 N HN 0.403 nan 8.380 nan 0.000 0.519 4 F N 2.911 122.946 119.950 0.142 0.000 2.508 4 F HA 0.449 4.976 4.527 0.000 0.000 0.329 4 F C -0.143 175.747 175.800 0.149 0.000 1.198 4 F CA -0.888 57.161 58.000 0.082 0.000 1.268 4 F CB -0.649 38.282 39.000 -0.114 0.000 1.584 4 F HN -0.001 nan 8.300 nan 0.000 0.570 5 T N -0.415 114.322 114.554 0.305 0.000 2.858 5 T HA 0.484 4.834 4.350 0.000 0.000 0.285 5 T C -0.380 174.562 174.700 0.403 0.000 1.052 5 T CA -1.086 61.128 62.100 0.191 0.000 1.009 5 T CB 1.621 70.586 68.868 0.162 0.000 1.241 5 T HN 0.407 nan 8.240 nan 0.000 0.542 6 Q N 0.349 120.284 119.800 0.225 0.000 2.368 6 Q HA 0.625 4.965 4.340 0.000 0.000 0.237 6 Q C -0.972 175.184 176.000 0.260 0.000 0.987 6 Q CA -0.880 55.049 55.803 0.211 0.000 0.896 6 Q CB 0.446 29.213 28.738 0.049 0.000 1.241 6 Q HN 0.765 nan 8.270 nan 0.000 0.485 7 F N -3.002 116.916 119.950 -0.052 0.000 2.713 7 F HA 0.550 5.077 4.527 -0.000 0.000 0.311 7 F C -1.623 174.103 175.800 -0.124 0.000 1.141 7 F CA -1.594 56.346 58.000 -0.100 0.000 0.939 7 F CB 0.811 39.719 39.000 -0.153 0.000 1.325 7 F HN 0.263 nan 8.300 nan 0.000 0.453 8 V N 3.558 123.491 119.914 0.031 0.000 2.405 8 V HA 0.086 4.206 4.120 0.000 0.000 0.264 8 V C 0.751 176.810 176.094 -0.060 0.000 1.048 8 V CA -0.106 62.141 62.300 -0.088 0.000 0.966 8 V CB 0.589 32.388 31.823 -0.039 0.000 1.015 8 V HN 0.883 nan 8.190 nan 0.000 0.477 9 L N 6.694 127.763 121.223 -0.257 0.000 2.068 9 L HA 0.178 4.518 4.340 0.000 0.000 0.204 9 L C 0.806 177.601 176.870 -0.125 0.000 1.076 9 L CA 1.858 56.588 54.840 -0.182 0.000 0.753 9 L CB 0.381 42.233 42.059 -0.345 0.000 0.910 9 L HN 0.421 nan 8.230 nan 0.000 0.439 10 V N 1.317 121.110 119.914 -0.202 0.000 2.378 10 V HA 0.284 4.404 4.120 0.000 0.000 0.288 10 V C -0.863 175.166 176.094 -0.109 0.000 1.016 10 V CA -0.909 61.308 62.300 -0.139 0.000 0.840 10 V CB 1.232 32.946 31.823 -0.181 0.000 0.994 10 V HN 0.129 nan 8.190 nan 0.000 0.431 11 D N 4.550 124.913 120.400 -0.061 0.000 2.428 11 D HA 0.156 4.796 4.640 0.000 0.000 0.221 11 D C -0.354 175.924 176.300 -0.037 0.000 1.123 11 D CA -0.215 53.757 54.000 -0.047 0.000 0.869 11 D CB 0.628 41.410 40.800 -0.029 0.000 1.032 11 D HN 0.415 nan 8.370 nan 0.000 0.506 12 N N 3.049 121.724 118.700 -0.042 0.000 3.194 12 N HA 0.306 5.046 4.740 0.000 0.000 0.271 12 N C 0.911 176.406 175.510 -0.025 0.000 1.308 12 N CA -0.015 53.017 53.050 -0.030 0.000 1.042 12 N CB 0.902 39.369 38.487 -0.032 0.000 1.310 12 N HN 0.735 nan 8.380 nan 0.000 0.502 13 G N 1.433 110.221 108.800 -0.020 0.000 2.550 13 G HA2 -0.318 3.642 3.960 0.000 0.000 0.277 13 G HA3 -0.318 3.642 3.960 0.000 0.000 0.277 13 G C 0.714 175.601 174.900 -0.021 0.000 1.190 13 G CA 0.114 45.204 45.100 -0.017 0.000 0.971 13 G HN 0.513 nan 8.290 nan 0.000 0.559 14 G N -0.401 108.387 108.800 -0.020 0.000 3.159 14 G HA2 0.547 4.507 3.960 0.000 0.000 0.232 14 G HA3 0.547 4.507 3.960 0.000 0.000 0.232 14 G C 0.498 175.382 174.900 -0.027 0.000 1.116 14 G CA 1.637 46.723 45.100 -0.023 0.000 0.767 14 G HN 1.846 nan 8.290 nan 0.000 0.547 15 T N -3.311 111.228 114.554 -0.026 0.000 3.011 15 T HA 0.533 4.883 4.350 0.000 0.000 0.303 15 T C 0.492 175.174 174.700 -0.031 0.000 0.997 15 T CA 0.052 62.135 62.100 -0.028 0.000 1.007 15 T CB 1.607 70.462 68.868 -0.021 0.000 1.017 15 T HN 1.151 nan 8.240 nan 0.000 0.443 16 G N 2.184 110.961 108.800 -0.039 0.000 2.138 16 G HA2 -0.135 3.825 3.960 0.000 0.000 0.193 16 G HA3 -0.135 3.825 3.960 0.000 0.000 0.193 16 G C -0.508 174.353 174.900 -0.064 0.000 0.998 16 G CA -0.562 44.512 45.100 -0.042 0.000 0.668 16 G HN 0.818 nan 8.290 nan 0.000 0.516 17 D N -0.003 120.353 120.400 -0.074 0.000 2.382 17 D HA 0.456 5.096 4.640 0.000 0.000 0.245 17 D C 0.569 176.778 176.300 -0.153 0.000 1.120 17 D CA 0.056 53.995 54.000 -0.101 0.000 0.890 17 D CB 1.791 42.541 40.800 -0.084 0.000 1.201 17 D HN 0.139 nan 8.370 nan 0.000 0.433 18 V N 2.547 122.322 119.914 -0.232 0.000 2.350 18 V HA 0.284 4.404 4.120 0.000 0.000 0.276 18 V C 0.345 176.235 176.094 -0.341 0.000 1.028 18 V CA -0.424 61.661 62.300 -0.358 0.000 0.860 18 V CB 1.400 32.816 31.823 -0.678 0.000 0.990 18 V HN 0.482 nan 8.190 nan 0.000 0.453 19 T N 4.694 119.081 114.554 -0.279 0.000 2.794 19 T HA 0.521 4.871 4.350 0.000 0.000 0.280 19 T C -0.360 174.161 174.700 -0.299 0.000 0.987 19 T CA -0.304 61.633 62.100 -0.272 0.000 0.993 19 T CB 1.799 70.568 68.868 -0.164 0.000 0.939 19 T HN 0.335 nan 8.240 nan 0.000 0.449 20 V N 2.854 122.503 119.914 -0.441 0.000 2.435 20 V HA 0.779 4.899 4.120 0.000 0.000 0.290 20 V C -0.136 175.847 176.094 -0.185 0.000 1.030 20 V CA -0.525 61.556 62.300 -0.365 0.000 0.881 20 V CB 1.333 32.783 31.823 -0.621 0.000 0.983 20 V HN 1.090 nan 8.190 nan 0.000 0.445 21 A N 7.520 130.344 122.820 0.006 0.000 2.355 21 A HA 0.929 5.249 4.320 0.000 0.000 0.324 21 A C -2.848 174.758 177.584 0.036 0.000 1.117 21 A CA -2.063 50.011 52.037 0.062 0.000 0.785 21 A CB 1.567 20.552 19.000 -0.026 0.000 1.254 21 A HN 0.647 nan 8.150 nan 0.000 0.453 22 P HA 0.005 nan 4.420 nan 0.000 0.265 22 P C 0.664 177.744 177.300 -0.366 0.000 1.187 22 P CA 0.932 63.563 63.100 -0.781 0.000 0.766 22 P CB 0.914 31.773 31.700 -1.401 0.000 0.820 23 S N 1.600 117.177 115.700 -0.206 0.000 2.691 23 S HA 0.126 4.596 4.470 0.000 0.000 0.258 23 S C 0.227 174.865 174.600 0.062 0.000 1.078 23 S CA -0.124 58.054 58.200 -0.036 0.000 1.000 23 S CB 0.073 63.281 63.200 0.013 0.000 0.942 23 S HN 0.570 nan 8.310 nan 0.000 0.521 24 N N -0.467 118.330 118.700 0.161 0.000 2.647 24 N HA 0.215 4.955 4.740 0.000 0.000 0.259 24 N C -2.321 173.309 175.510 0.200 0.000 1.098 24 N CA -0.244 52.912 53.050 0.177 0.000 0.984 24 N CB 1.373 39.922 38.487 0.104 0.000 1.683 24 N HN 0.141 nan 8.380 nan 0.000 0.501 25 F N 2.592 122.522 119.950 -0.033 0.000 2.679 25 F HA 0.539 5.066 4.527 -0.000 0.000 0.354 25 F C -0.473 175.246 175.800 -0.135 0.000 1.423 25 F CA -0.882 56.981 58.000 -0.228 0.000 1.141 25 F CB -0.191 38.543 39.000 -0.444 0.000 1.168 25 F HN 0.539 nan 8.300 nan 0.000 0.530 26 A N 1.388 124.306 122.820 0.164 0.000 2.328 26 A HA 0.441 4.761 4.320 0.000 0.000 0.284 26 A C 0.636 178.248 177.584 0.047 0.000 1.160 26 A CA -0.105 51.965 52.037 0.055 0.000 0.818 26 A CB -0.230 18.799 19.000 0.048 0.000 1.087 26 A HN 0.658 nan 8.150 nan 0.000 0.504 27 N N 0.945 119.630 118.700 -0.026 0.000 2.740 27 N HA -0.176 4.564 4.740 0.000 0.000 0.248 27 N C 0.787 176.303 175.510 0.011 0.000 1.062 27 N CA 1.434 54.471 53.050 -0.023 0.000 0.704 27 N CB -1.219 37.270 38.487 0.003 0.000 0.968 27 N HN 1.989 nan 8.380 nan 0.000 0.547 28 G N -1.916 106.877 108.800 -0.011 0.000 2.203 28 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 28 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 28 G C -0.017 175.046 174.900 0.272 0.000 1.012 28 G CA 0.464 45.645 45.100 0.135 0.000 0.749 28 G HN 0.516 nan 8.290 nan 0.000 0.512 29 V N 0.632 120.700 119.914 0.256 0.000 2.326 29 V HA 0.732 4.852 4.120 0.000 0.000 0.281 29 V C 0.641 176.742 176.094 0.013 0.000 1.015 29 V CA -0.492 61.884 62.300 0.127 0.000 0.823 29 V CB 1.278 33.158 31.823 0.096 0.000 1.009 29 V HN 0.971 nan 8.190 nan 0.000 0.436 30 A N 4.359 127.000 122.820 -0.298 0.000 2.363 30 A HA 0.670 4.990 4.320 0.000 0.000 0.270 30 A C -0.018 177.441 177.584 -0.208 0.000 1.121 30 A CA -0.200 51.389 52.037 -0.747 0.000 0.800 30 A CB 0.516 18.789 19.000 -1.211 0.000 1.052 30 A HN 0.851 nan 8.150 nan 0.000 0.493 31 E N 2.392 122.510 120.200 -0.137 0.000 2.272 31 E HA 0.469 4.819 4.350 0.000 0.000 0.269 31 E C -1.686 174.991 176.600 0.128 0.000 0.877 31 E CA -0.553 55.926 56.400 0.133 0.000 0.755 31 E CB 1.253 31.023 29.700 0.118 0.000 1.192 31 E HN 0.751 nan 8.360 nan 0.000 0.422 32 W N 5.070 126.458 121.300 0.146 0.000 2.785 32 W HA 0.504 5.164 4.660 -0.000 0.000 0.333 32 W C -0.724 175.804 176.519 0.015 0.000 1.062 32 W CA -0.761 56.619 57.345 0.059 0.000 1.233 32 W CB 1.803 31.297 29.460 0.056 0.000 1.413 32 W HN 0.378 nan 8.180 nan 0.000 0.489 33 I N 2.082 122.767 120.570 0.192 0.000 2.730 33 I HA 0.177 4.347 4.170 0.000 0.000 0.298 33 I C 0.544 176.692 176.117 0.053 0.000 1.089 33 I CA -0.753 60.615 61.300 0.112 0.000 1.041 33 I CB 1.877 39.925 38.000 0.081 0.000 1.235 33 I HN 0.299 nan 8.210 nan 0.000 0.423 34 S N 3.144 118.873 115.700 0.049 0.000 2.645 34 S HA 0.430 4.900 4.470 0.000 0.000 0.266 34 S C 0.347 174.953 174.600 0.009 0.000 1.258 34 S CA -0.417 57.781 58.200 -0.004 0.000 0.990 34 S CB 1.609 64.809 63.200 -0.000 0.000 0.967 34 S HN 0.615 nan 8.310 nan 0.000 0.556 35 S N 0.825 116.516 115.700 -0.014 0.000 2.626 35 S HA 0.372 4.842 4.470 0.000 0.000 0.257 35 S C 0.400 175.002 174.600 0.002 0.000 1.288 35 S CA -0.124 58.071 58.200 -0.009 0.000 0.980 35 S CB -0.705 62.483 63.200 -0.022 0.000 0.975 35 S HN 0.866 nan 8.310 nan 0.000 0.577 36 N N -0.493 118.205 118.700 -0.002 0.000 6.891 36 N HA -0.178 4.562 4.740 0.000 0.000 0.420 36 N C -0.824 174.687 175.510 0.001 0.000 0.939 36 N CA 0.933 53.981 53.050 -0.002 0.000 1.300 36 N CB -1.280 37.205 38.487 -0.004 0.000 0.824 36 N HN 0.697 nan 8.380 nan 0.000 0.284 37 S N 0.917 116.615 115.700 -0.003 0.000 2.931 37 S HA -0.129 4.341 4.470 0.000 0.000 0.342 37 S C 1.513 176.112 174.600 -0.001 0.000 1.220 37 S CA 0.514 58.712 58.200 -0.004 0.000 1.045 37 S CB 0.683 63.876 63.200 -0.012 0.000 0.758 37 S HN 0.591 nan 8.310 nan 0.000 0.508 38 R N 3.637 124.140 120.500 0.004 0.000 2.159 38 R HA -0.133 4.207 4.340 0.000 0.000 0.237 38 R C 2.192 178.492 176.300 0.000 0.000 1.131 38 R CA 2.037 58.142 56.100 0.010 0.000 0.982 38 R CB -0.976 29.333 30.300 0.015 0.000 0.868 38 R HN 0.765 nan 8.270 nan 0.000 0.453 39 S N -0.640 115.055 115.700 -0.009 0.000 2.423 39 S HA -0.139 4.331 4.470 0.000 0.000 0.231 39 S C 1.446 176.017 174.600 -0.049 0.000 1.014 39 S CA 1.017 59.205 58.200 -0.021 0.000 0.965 39 S CB -0.149 63.039 63.200 -0.019 0.000 0.785 39 S HN 0.555 nan 8.310 nan 0.000 0.495 40 Q N 0.652 120.422 119.800 -0.050 0.000 2.219 40 Q HA 0.519 4.859 4.340 0.000 0.000 0.209 40 Q C 0.335 176.291 176.000 -0.073 0.000 0.854 40 Q CA -0.061 55.691 55.803 -0.084 0.000 0.960 40 Q CB 0.736 29.433 28.738 -0.069 0.000 1.116 40 Q HN 0.651 nan 8.270 nan 0.000 0.500 41 A N 0.315 123.117 122.820 -0.029 0.000 2.332 41 A HA 0.379 4.699 4.320 0.000 0.000 0.258 41 A C -0.908 176.682 177.584 0.010 0.000 1.087 41 A CA -0.253 51.808 52.037 0.040 0.000 0.802 41 A CB 0.242 19.273 19.000 0.051 0.000 1.042 41 A HN 0.172 nan 8.150 nan 0.000 0.489 42 Y N 0.302 120.569 120.300 -0.056 0.000 2.307 42 Y HA 0.508 5.058 4.550 0.000 0.000 0.324 42 Y C 0.652 176.540 175.900 -0.020 0.000 1.238 42 Y CA 0.385 58.451 58.100 -0.057 0.000 1.280 42 Y CB 1.182 39.594 38.460 -0.080 0.000 1.248 42 Y HN 0.686 nan 8.280 nan 0.000 0.508 43 K N 1.148 121.638 120.400 0.151 0.000 2.501 43 K HA 0.740 5.060 4.320 0.000 0.000 0.252 43 K C -2.406 174.296 176.600 0.170 0.000 0.934 43 K CA -0.583 55.794 56.287 0.149 0.000 0.797 43 K CB 1.604 34.172 32.500 0.113 0.000 1.270 43 K HN 0.475 nan 8.250 nan 0.000 0.431 44 V N 2.663 122.721 119.914 0.240 0.000 2.638 44 V HA 0.528 4.648 4.120 0.000 0.000 0.306 44 V C -0.610 175.733 176.094 0.415 0.000 1.052 44 V CA -0.638 61.820 62.300 0.264 0.000 0.885 44 V CB 1.808 33.749 31.823 0.198 0.000 0.999 44 V HN 1.001 nan 8.190 nan 0.000 0.424 45 T N 0.414 115.165 114.554 0.329 0.000 2.906 45 T HA 0.766 5.116 4.350 0.000 0.000 0.295 45 T C -0.880 174.001 174.700 0.302 0.000 1.061 45 T CA -0.764 61.537 62.100 0.335 0.000 1.000 45 T CB 1.805 70.800 68.868 0.212 0.000 1.103 45 T HN 0.941 nan 8.240 nan 0.000 0.486 46 C N 2.480 121.957 119.300 0.295 0.000 2.985 46 C HA 0.915 5.375 4.460 0.000 0.000 0.332 46 C C -0.913 174.167 174.990 0.149 0.000 1.164 46 C CA 0.207 59.370 59.018 0.243 0.000 1.347 46 C CB 0.666 28.604 27.740 0.330 0.000 1.764 46 C HN 1.526 nan 8.230 nan 0.000 0.489 47 S N 3.686 119.467 115.700 0.136 0.000 2.550 47 S HA 0.872 5.342 4.470 0.000 0.000 0.270 47 S C -1.546 173.068 174.600 0.022 0.000 1.145 47 S CA -0.578 57.671 58.200 0.082 0.000 0.852 47 S CB 1.326 64.569 63.200 0.072 0.000 1.119 47 S HN 1.287 nan 8.310 nan 0.000 0.465 48 V N 1.675 121.546 119.914 -0.072 0.000 2.789 48 V HA 0.887 5.007 4.120 0.000 0.000 0.311 48 V C -0.225 175.763 176.094 -0.177 0.000 1.073 48 V CA -0.867 61.264 62.300 -0.282 0.000 0.921 48 V CB 1.549 33.091 31.823 -0.469 0.000 1.009 48 V HN 1.239 nan 8.190 nan 0.000 0.426 49 R N 2.171 122.561 120.500 -0.182 0.000 2.764 49 R HA 0.694 5.034 4.340 0.000 0.000 0.270 49 R C -1.241 174.989 176.300 -0.115 0.000 1.014 49 R CA -1.004 55.029 56.100 -0.112 0.000 0.904 49 R CB 1.928 32.190 30.300 -0.064 0.000 1.236 49 R HN 0.531 nan 8.270 nan 0.000 0.466 50 Q N 1.229 120.979 119.800 -0.085 0.000 2.441 50 Q HA 0.162 4.502 4.340 0.000 0.000 0.234 50 Q C 0.152 176.121 176.000 -0.051 0.000 1.078 50 Q CA 0.068 55.826 55.803 -0.074 0.000 0.907 50 Q CB 1.184 29.882 28.738 -0.066 0.000 1.269 50 Q HN 0.795 nan 8.270 nan 0.000 0.502 51 S N 1.550 117.224 115.700 -0.044 0.000 2.423 51 S HA -0.031 4.439 4.470 0.000 0.000 0.231 51 S C 0.802 175.391 174.600 -0.017 0.000 1.014 51 S CA 0.602 58.788 58.200 -0.024 0.000 0.965 51 S CB -0.156 63.036 63.200 -0.012 0.000 0.785 51 S HN 0.658 nan 8.310 nan 0.000 0.495 52 S N -0.995 114.692 115.700 -0.022 0.000 2.703 52 S HA 0.745 5.215 4.470 0.000 0.000 0.273 52 S C 0.812 175.397 174.600 -0.025 0.000 1.178 52 S CA -0.293 57.898 58.200 -0.015 0.000 0.838 52 S CB 0.616 63.814 63.200 -0.003 0.000 1.178 52 S HN 0.535 nan 8.310 nan 0.000 0.494 53 A N 0.661 123.471 122.820 -0.017 0.000 1.940 53 A HA -0.052 4.268 4.320 0.000 0.000 0.219 53 A C 1.932 179.486 177.584 -0.050 0.000 1.176 53 A CA 1.836 53.859 52.037 -0.024 0.000 0.631 53 A CB -0.840 18.158 19.000 -0.003 0.000 0.814 53 A HN 0.750 nan 8.150 nan 0.000 0.446 54 Q N -0.869 118.908 119.800 -0.038 0.000 2.281 54 Q HA 0.161 4.501 4.340 0.000 0.000 0.215 54 Q C -0.608 175.333 176.000 -0.098 0.000 0.867 54 Q CA -0.005 55.746 55.803 -0.087 0.000 0.940 54 Q CB 0.273 29.032 28.738 0.034 0.000 1.111 54 Q HN 0.548 nan 8.270 nan 0.000 0.513 55 N N 1.024 119.692 118.700 -0.053 0.000 2.292 55 N HA 0.412 5.152 4.740 0.000 0.000 0.303 55 N C -0.701 174.778 175.510 -0.051 0.000 1.140 55 N CA -0.443 52.585 53.050 -0.038 0.000 0.788 55 N CB 1.866 40.352 38.487 -0.002 0.000 1.361 55 N HN -0.067 nan 8.380 nan 0.000 0.489 56 R N 0.532 121.005 120.500 -0.045 0.000 2.803 56 R HA 0.484 4.824 4.340 0.000 0.000 0.276 56 R C -0.587 175.678 176.300 -0.058 0.000 0.978 56 R CA -0.750 55.300 56.100 -0.084 0.000 0.939 56 R CB 2.375 32.607 30.300 -0.112 0.000 1.179 56 R HN 0.431 nan 8.270 nan 0.000 0.472 57 K N 2.425 122.758 120.400 -0.112 0.000 2.541 57 K HA 0.275 4.595 4.320 0.000 0.000 0.250 57 K C -1.586 174.968 176.600 -0.077 0.000 0.950 57 K CA -0.525 55.745 56.287 -0.028 0.000 0.805 57 K CB 1.076 33.575 32.500 -0.002 0.000 1.166 57 K HN 0.420 nan 8.250 nan 0.000 0.430 58 Y N 1.214 121.526 120.300 0.020 0.000 2.299 58 Y HA 0.265 4.815 4.550 0.000 0.000 0.326 58 Y C 0.306 176.226 175.900 0.033 0.000 1.164 58 Y CA -0.048 58.069 58.100 0.028 0.000 1.234 58 Y CB 2.083 40.557 38.460 0.024 0.000 1.219 58 Y HN 0.376 nan 8.280 nan 0.000 0.497 59 T N 5.323 119.989 114.554 0.188 0.000 2.892 59 T HA 0.482 4.832 4.350 0.000 0.000 0.311 59 T C -0.695 174.092 174.700 0.146 0.000 1.033 59 T CA -0.560 61.621 62.100 0.135 0.000 0.991 59 T CB 0.087 69.011 68.868 0.094 0.000 0.981 59 T HN 0.248 nan 8.240 nan 0.000 0.457 60 I N 2.866 123.514 120.570 0.132 0.000 2.493 60 I HA 0.590 4.760 4.170 0.000 0.000 0.298 60 I C 0.132 176.318 176.117 0.116 0.000 0.998 60 I CA -0.961 60.414 61.300 0.124 0.000 1.137 60 I CB 1.729 39.780 38.000 0.085 0.000 1.310 60 I HN 0.446 nan 8.210 nan 0.000 0.445 61 K N 3.939 124.419 120.400 0.133 0.000 2.498 61 K HA 0.771 5.091 4.320 0.000 0.000 0.254 61 K C -1.536 175.146 176.600 0.138 0.000 0.933 61 K CA -0.673 55.695 56.287 0.136 0.000 0.806 61 K CB 3.294 35.883 32.500 0.149 0.000 1.301 61 K HN 0.303 nan 8.250 nan 0.000 0.432 62 V N 1.915 121.901 119.914 0.122 0.000 2.841 62 V HA 0.363 4.483 4.120 0.000 0.000 0.310 62 V C -1.067 175.060 176.094 0.055 0.000 1.090 62 V CA -0.868 61.493 62.300 0.102 0.000 0.930 62 V CB 2.210 34.089 31.823 0.093 0.000 1.014 62 V HN 0.748 nan 8.190 nan 0.000 0.425 63 E N 2.406 122.608 120.200 0.003 0.000 2.224 63 E HA 0.638 4.988 4.350 0.000 0.000 0.265 63 E C -1.602 174.869 176.600 -0.215 0.000 0.878 63 E CA -0.640 55.659 56.400 -0.168 0.000 0.759 63 E CB 2.779 32.362 29.700 -0.196 0.000 1.164 63 E HN 0.412 nan 8.360 nan 0.000 0.414 64 V N 4.739 124.477 119.914 -0.293 0.000 2.409 64 V HA 0.401 4.521 4.120 0.000 0.000 0.291 64 V C -2.107 173.689 176.094 -0.497 0.000 1.020 64 V CA -1.674 60.351 62.300 -0.458 0.000 0.848 64 V CB 1.344 33.086 31.823 -0.135 0.000 0.990 64 V HN 0.582 nan 8.190 nan 0.000 0.430 65 P HA 0.436 nan 4.420 nan 0.000 0.283 65 P C -1.356 175.582 177.300 -0.603 0.000 1.271 65 P CA -0.963 61.810 63.100 -0.545 0.000 0.841 65 P CB 1.954 33.363 31.700 -0.484 0.000 1.122 66 K N 1.729 121.655 120.400 -0.792 0.000 2.414 66 K HA 0.281 4.601 4.320 0.000 0.000 0.251 66 K C -0.979 175.267 176.600 -0.590 0.000 1.037 66 K CA -0.764 54.937 56.287 -0.977 0.000 0.980 66 K CB -0.652 30.561 32.500 -2.145 0.000 1.280 66 K HN 0.107 nan 8.250 nan 0.000 0.451 67 V N 3.632 123.325 119.914 -0.369 0.000 2.509 67 V HA 0.370 4.490 4.120 0.000 0.000 0.297 67 V C 0.419 176.398 176.094 -0.193 0.000 1.014 67 V CA 0.714 62.876 62.300 -0.230 0.000 1.127 67 V CB -0.056 31.682 31.823 -0.143 0.000 0.925 67 V HN 0.874 nan 8.190 nan 0.000 0.480 68 A N 4.445 127.172 122.820 -0.155 0.000 2.602 68 A HA 0.825 5.145 4.320 0.000 0.000 0.290 68 A C -0.445 177.095 177.584 -0.073 0.000 1.114 68 A CA -0.640 51.331 52.037 -0.110 0.000 0.683 68 A CB 1.917 20.845 19.000 -0.120 0.000 1.281 68 A HN 0.575 nan 8.150 nan 0.000 0.416 69 T N 1.537 116.062 114.554 -0.049 0.000 2.797 69 T HA 0.522 4.872 4.350 0.000 0.000 0.279 69 T C -0.428 174.257 174.700 -0.024 0.000 0.991 69 T CA -0.198 61.882 62.100 -0.033 0.000 0.979 69 T CB 1.154 70.007 68.868 -0.025 0.000 0.943 69 T HN 0.623 nan 8.240 nan 0.000 0.444 70 Q N 2.626 122.415 119.800 -0.019 0.000 2.314 70 Q HA 0.414 4.754 4.340 0.000 0.000 0.259 70 Q C -1.151 174.845 176.000 -0.006 0.000 0.951 70 Q CA -0.495 55.302 55.803 -0.010 0.000 0.909 70 Q CB 0.792 29.526 28.738 -0.008 0.000 1.236 70 Q HN 0.524 nan 8.270 nan 0.000 0.444 71 T N 3.497 118.050 114.554 -0.002 0.000 2.770 71 T HA 0.454 4.804 4.350 0.000 0.000 0.283 71 T C -0.935 173.766 174.700 0.002 0.000 0.988 71 T CA -0.426 61.673 62.100 -0.001 0.000 0.957 71 T CB 1.189 70.056 68.868 -0.001 0.000 0.930 71 T HN 0.404 nan 8.240 nan 0.000 0.443 72 V N 2.785 122.700 119.914 0.002 0.000 2.447 72 V HA 0.607 4.727 4.120 0.000 0.000 0.292 72 V C 0.865 176.961 176.094 0.003 0.000 1.021 72 V CA -0.374 61.928 62.300 0.003 0.000 0.850 72 V CB 1.276 33.102 31.823 0.004 0.000 1.005 72 V HN 1.165 nan 8.190 nan 0.000 0.426 73 G N 3.735 112.536 108.800 0.003 0.000 2.249 73 G HA2 0.033 3.993 3.960 0.000 0.000 0.273 73 G HA3 0.033 3.993 3.960 0.000 0.000 0.273 73 G C 1.213 176.114 174.900 0.002 0.000 1.036 73 G CA 0.911 46.013 45.100 0.003 0.000 0.824 73 G HN 2.321 nan 8.290 nan 0.000 0.504 74 G N -3.218 105.583 108.800 0.001 0.000 2.199 74 G HA2 -0.051 3.909 3.960 0.000 0.000 0.254 74 G HA3 -0.051 3.909 3.960 0.000 0.000 0.254 74 G C 0.389 175.288 174.900 -0.000 0.000 0.982 74 G CA 0.495 45.596 45.100 0.000 0.000 0.632 74 G HN 1.687 nan 8.290 nan 0.000 0.529 75 V N 2.408 122.322 119.914 -0.000 0.000 2.350 75 V HA 0.527 4.647 4.120 0.000 0.000 0.276 75 V C 0.346 176.439 176.094 -0.002 0.000 1.028 75 V CA -0.211 62.089 62.300 -0.001 0.000 0.860 75 V CB 1.297 33.120 31.823 -0.000 0.000 0.990 75 V HN 0.549 nan 8.190 nan 0.000 0.453 76 E N 6.282 126.480 120.200 -0.003 0.000 2.191 76 E HA 0.759 5.109 4.350 0.000 0.000 0.278 76 E C -1.363 175.232 176.600 -0.007 0.000 0.972 76 E CA -0.800 55.596 56.400 -0.005 0.000 0.804 76 E CB 2.051 31.747 29.700 -0.007 0.000 1.110 76 E HN 0.506 nan 8.360 nan 0.000 0.394 77 L N 2.910 124.128 121.223 -0.009 0.000 2.354 77 L HA 0.488 4.828 4.340 0.000 0.000 0.269 77 L C -2.429 174.431 176.870 -0.017 0.000 1.005 77 L CA -2.759 52.075 54.840 -0.011 0.000 0.819 77 L CB 2.337 44.391 42.059 -0.008 0.000 1.311 77 L HN 0.439 nan 8.230 nan 0.000 0.423 78 P HA 0.167 nan 4.420 nan 0.000 0.280 78 P C -0.880 176.399 177.300 -0.035 0.000 1.300 78 P CA -0.170 62.913 63.100 -0.029 0.000 0.785 78 P CB 1.007 32.692 31.700 -0.024 0.000 0.874 79 V N 0.876 120.761 119.914 -0.048 0.000 3.156 79 V HA 0.966 5.086 4.120 0.000 0.000 0.311 79 V C -0.911 175.126 176.094 -0.096 0.000 1.208 79 V CA -1.699 60.568 62.300 -0.055 0.000 1.063 79 V CB 1.765 33.565 31.823 -0.039 0.000 1.098 79 V HN 0.361 nan 8.190 nan 0.000 0.452 80 A N -0.032 122.722 122.820 -0.110 0.000 2.273 80 A HA 0.848 5.168 4.320 0.000 0.000 0.315 80 A C 1.057 178.531 177.584 -0.183 0.000 1.256 80 A CA -0.082 51.841 52.037 -0.191 0.000 0.851 80 A CB 1.014 19.899 19.000 -0.192 0.000 1.172 80 A HN 2.079 nan 8.150 nan 0.000 0.508 81 A N 3.225 125.879 122.820 -0.277 0.000 1.986 81 A HA 0.133 4.453 4.320 0.000 0.000 0.220 81 A C 0.884 178.434 177.584 -0.057 0.000 1.171 81 A CA 1.828 53.746 52.037 -0.199 0.000 0.640 81 A CB -0.466 18.360 19.000 -0.290 0.000 0.811 81 A HN 1.514 nan 8.150 nan 0.000 0.451 82 W N -4.220 117.060 121.300 -0.033 0.000 2.882 82 W HA 0.694 5.354 4.660 -0.000 0.000 0.382 82 W C -1.169 175.299 176.519 -0.085 0.000 1.143 82 W CA -1.123 56.207 57.345 -0.025 0.000 1.155 82 W CB 0.368 29.825 29.460 -0.005 0.000 1.466 82 W HN -0.091 nan 8.180 nan 0.000 0.570 83 R N 0.719 121.439 120.500 0.368 0.000 2.668 83 R HA 0.510 4.850 4.340 0.000 0.000 0.272 83 R C -0.940 175.353 176.300 -0.013 0.000 1.019 83 R CA -0.803 55.304 56.100 0.012 0.000 0.894 83 R CB 2.668 32.727 30.300 -0.402 0.000 1.228 83 R HN 0.385 nan 8.270 nan 0.000 0.460 84 S N 1.638 117.287 115.700 -0.085 0.000 2.508 84 S HA 0.459 4.929 4.470 0.000 0.000 0.284 84 S C -1.213 173.229 174.600 -0.263 0.000 1.192 84 S CA -0.433 57.747 58.200 -0.034 0.000 1.070 84 S CB 0.563 63.794 63.200 0.052 0.000 1.004 84 S HN 0.309 nan 8.310 nan 0.000 0.493 85 Y N 1.835 122.174 120.300 0.064 0.000 2.341 85 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 85 Y C -0.264 175.667 175.900 0.050 0.000 0.965 85 Y CA -1.039 57.094 58.100 0.055 0.000 1.108 85 Y CB 1.060 39.549 38.460 0.048 0.000 1.180 85 Y HN 0.483 nan 8.280 nan 0.000 0.458 86 L N 4.115 125.433 121.223 0.157 0.000 2.307 86 L HA 0.607 4.947 4.340 0.000 0.000 0.284 86 L C -1.389 175.554 176.870 0.123 0.000 1.023 86 L CA -0.630 54.280 54.840 0.117 0.000 0.810 86 L CB 1.083 43.192 42.059 0.084 0.000 1.231 86 L HN 0.613 nan 8.230 nan 0.000 0.423 87 N N 5.988 124.749 118.700 0.102 0.000 2.540 87 N HA 0.635 5.375 4.740 0.000 0.000 0.275 87 N C -1.149 174.405 175.510 0.072 0.000 1.053 87 N CA -0.405 52.699 53.050 0.091 0.000 0.876 87 N CB 1.457 39.994 38.487 0.083 0.000 1.284 87 N HN 0.694 nan 8.380 nan 0.000 0.518 88 M N -0.569 119.073 119.600 0.071 0.000 2.393 88 M HA 0.616 5.096 4.480 0.000 0.000 0.316 88 M C -1.118 175.225 176.300 0.071 0.000 1.087 88 M CA -0.611 54.725 55.300 0.060 0.000 0.937 88 M CB 2.379 35.006 32.600 0.045 0.000 1.668 88 M HN 0.106 nan 8.290 nan 0.000 0.438 89 E N 3.048 123.288 120.200 0.066 0.000 2.185 89 E HA 0.511 4.861 4.350 0.000 0.000 0.261 89 E C -1.806 174.844 176.600 0.082 0.000 0.879 89 E CA -0.850 55.599 56.400 0.081 0.000 0.756 89 E CB 2.966 32.705 29.700 0.065 0.000 1.152 89 E HN 0.618 nan 8.360 nan 0.000 0.416 90 L N 2.670 123.966 121.223 0.121 0.000 2.298 90 L HA 0.360 4.700 4.340 0.000 0.000 0.284 90 L C -0.687 176.281 176.870 0.163 0.000 1.013 90 L CA -0.017 54.890 54.840 0.112 0.000 0.824 90 L CB 1.699 43.797 42.059 0.064 0.000 1.221 90 L HN 0.319 nan 8.230 nan 0.000 0.418 91 T N 6.819 121.437 114.554 0.107 0.000 2.767 91 T HA 0.636 4.986 4.350 0.000 0.000 0.284 91 T C -0.251 174.507 174.700 0.097 0.000 0.973 91 T CA 0.010 62.168 62.100 0.096 0.000 0.996 91 T CB 0.402 69.308 68.868 0.062 0.000 0.927 91 T HN 0.427 nan 8.240 nan 0.000 0.456 92 I N 5.532 126.165 120.570 0.105 0.000 2.468 92 I HA 0.317 4.487 4.170 0.000 0.000 0.285 92 I C -2.475 173.675 176.117 0.054 0.000 1.039 92 I CA -2.628 58.728 61.300 0.093 0.000 1.074 92 I CB 2.406 40.486 38.000 0.134 0.000 1.228 92 I HN 0.326 nan 8.210 nan 0.000 0.436 93 P HA 0.060 nan 4.420 nan 0.000 0.268 93 P C 1.049 178.301 177.300 -0.080 0.000 1.208 93 P CA -0.095 63.019 63.100 0.024 0.000 0.777 93 P CB 0.548 32.355 31.700 0.178 0.000 0.875 94 I N -2.527 117.860 120.570 -0.305 0.000 3.334 94 I HA -0.028 4.142 4.170 0.000 0.000 0.282 94 I C 0.445 176.313 176.117 -0.416 0.000 1.313 94 I CA 1.065 62.149 61.300 -0.361 0.000 1.396 94 I CB -0.749 36.997 38.000 -0.423 0.000 1.054 94 I HN 0.092 nan 8.210 nan 0.000 0.495 95 F N 2.235 122.196 119.950 0.018 0.000 2.776 95 F HA 0.426 4.953 4.527 -0.000 0.000 0.300 95 F C 1.785 177.595 175.800 0.017 0.000 1.116 95 F CA -0.376 57.634 58.000 0.015 0.000 1.375 95 F CB -0.439 38.569 39.000 0.013 0.000 1.109 95 F HN 0.035 nan 8.300 nan 0.000 0.585 96 A N 1.168 124.066 122.820 0.131 0.000 2.451 96 A HA 0.409 4.729 4.320 0.000 0.000 0.266 96 A C 0.833 178.457 177.584 0.067 0.000 1.119 96 A CA -0.050 52.044 52.037 0.096 0.000 0.786 96 A CB -0.424 18.621 19.000 0.074 0.000 1.061 96 A HN 0.308 nan 8.150 nan 0.000 0.503 97 T N 0.876 115.468 114.554 0.063 0.000 2.771 97 T HA 0.173 4.523 4.350 0.000 0.000 0.290 97 T C 0.959 175.680 174.700 0.036 0.000 1.005 97 T CA -0.091 62.037 62.100 0.047 0.000 0.944 97 T CB 0.233 69.127 68.868 0.043 0.000 1.147 97 T HN 0.470 nan 8.240 nan 0.000 0.534 98 N N 0.084 118.801 118.700 0.028 0.000 2.331 98 N HA 0.004 4.744 4.740 0.000 0.000 0.180 98 N C 2.142 177.661 175.510 0.016 0.000 1.019 98 N CA 0.900 53.963 53.050 0.022 0.000 0.881 98 N CB -0.632 37.866 38.487 0.018 0.000 0.972 98 N HN 0.573 nan 8.380 nan 0.000 0.435 99 S N 0.773 116.483 115.700 0.017 0.000 2.368 99 S HA -0.093 4.377 4.470 0.000 0.000 0.225 99 S C 1.156 175.763 174.600 0.013 0.000 1.030 99 S CA 1.032 59.239 58.200 0.012 0.000 0.999 99 S CB -0.215 62.994 63.200 0.014 0.000 0.844 99 S HN 0.340 nan 8.310 nan 0.000 0.459 100 D N 1.101 121.514 120.400 0.021 0.000 2.117 100 D HA -0.054 4.586 4.640 0.000 0.000 0.197 100 D C 2.014 178.324 176.300 0.016 0.000 0.987 100 D CA 0.845 54.859 54.000 0.024 0.000 0.829 100 D CB -0.568 40.256 40.800 0.040 0.000 0.961 100 D HN 0.369 nan 8.370 nan 0.000 0.460 101 C N 0.924 120.233 119.300 0.015 0.000 2.435 101 C HA -0.047 4.413 4.460 0.000 0.000 0.279 101 C C 2.495 177.473 174.990 -0.019 0.000 1.321 101 C CA 0.243 59.261 59.018 0.000 0.000 1.752 101 C CB -0.779 26.966 27.740 0.007 0.000 1.959 101 C HN 0.399 nan 8.230 nan 0.000 0.500 102 E N 0.404 120.597 120.200 -0.013 0.000 2.204 102 E HA -0.173 4.177 4.350 0.000 0.000 0.194 102 E C 1.945 178.533 176.600 -0.021 0.000 0.989 102 E CA 0.707 57.095 56.400 -0.021 0.000 0.824 102 E CB -0.153 29.539 29.700 -0.013 0.000 0.756 102 E HN 0.511 nan 8.360 nan 0.000 0.477 103 L N 0.713 121.929 121.223 -0.012 0.000 2.072 103 L HA -0.078 4.263 4.340 0.000 0.000 0.205 103 L C 1.985 178.845 176.870 -0.016 0.000 1.079 103 L CA 1.254 56.087 54.840 -0.011 0.000 0.752 103 L CB -0.035 42.022 42.059 -0.002 0.000 0.906 103 L HN 0.074 nan 8.230 nan 0.000 0.436 104 I N -1.622 118.938 120.570 -0.017 0.000 2.286 104 I HA -0.272 3.898 4.170 0.000 0.000 0.248 104 I C 2.209 178.301 176.117 -0.042 0.000 1.115 104 I CA 0.956 62.242 61.300 -0.024 0.000 1.392 104 I CB -0.284 37.702 38.000 -0.023 0.000 1.065 104 I HN 0.058 nan 8.210 nan 0.000 0.418 105 V N 0.573 120.456 119.914 -0.052 0.000 2.453 105 V HA -0.222 3.898 4.120 0.000 0.000 0.247 105 V C 2.314 178.378 176.094 -0.049 0.000 1.048 105 V CA 1.636 63.897 62.300 -0.065 0.000 1.049 105 V CB -0.614 31.164 31.823 -0.076 0.000 0.672 105 V HN 0.374 nan 8.190 nan 0.000 0.457 106 K N 0.357 120.735 120.400 -0.036 0.000 2.211 106 K HA -0.020 4.300 4.320 0.000 0.000 0.203 106 K C 2.233 178.818 176.600 -0.025 0.000 1.050 106 K CA 1.214 57.483 56.287 -0.029 0.000 0.945 106 K CB -0.269 32.218 32.500 -0.022 0.000 0.732 106 K HN 0.472 nan 8.250 nan 0.000 0.451 107 A N 1.215 124.021 122.820 -0.024 0.000 1.930 107 A HA -0.097 4.223 4.320 0.000 0.000 0.217 107 A C 2.070 179.641 177.584 -0.022 0.000 1.175 107 A CA 1.168 53.193 52.037 -0.019 0.000 0.627 107 A CB -0.308 18.683 19.000 -0.015 0.000 0.815 107 A HN 0.156 nan 8.150 nan 0.000 0.443 108 M N -1.118 118.464 119.600 -0.030 0.000 2.200 108 M HA -0.153 4.327 4.480 0.000 0.000 0.265 108 M C 2.349 178.631 176.300 -0.030 0.000 1.066 108 M CA 1.285 56.566 55.300 -0.031 0.000 1.127 108 M CB -0.322 32.251 32.600 -0.046 0.000 1.379 108 M HN 0.479 nan 8.290 nan 0.000 0.420 109 Q N -0.184 119.596 119.800 -0.033 0.000 2.119 109 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 109 Q C 2.204 178.191 176.000 -0.022 0.000 0.972 109 Q CA 1.372 57.157 55.803 -0.030 0.000 0.847 109 Q CB -0.287 28.431 28.738 -0.034 0.000 0.903 109 Q HN 0.655 nan 8.270 nan 0.000 0.433 110 G N 1.006 109.794 108.800 -0.020 0.000 2.408 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 110 G C 1.394 176.286 174.900 -0.014 0.000 1.150 110 G CA 0.457 45.547 45.100 -0.016 0.000 0.776 110 G HN 0.260 nan 8.290 nan 0.000 0.542 111 L N 0.206 121.421 121.223 -0.014 0.000 2.042 111 L HA 0.058 4.398 4.340 0.000 0.000 0.210 111 L C 2.173 179.038 176.870 -0.009 0.000 1.076 111 L CA 1.609 56.442 54.840 -0.011 0.000 0.749 111 L CB -0.170 41.883 42.059 -0.010 0.000 0.893 111 L HN 0.195 nan 8.230 nan 0.000 0.432 112 L N -0.819 120.399 121.223 -0.009 0.000 2.628 112 L HA 0.133 4.473 4.340 0.000 0.000 0.229 112 L C 0.961 177.828 176.870 -0.005 0.000 1.137 112 L CA -0.227 54.610 54.840 -0.005 0.000 0.909 112 L CB -0.427 41.630 42.059 -0.003 0.000 1.137 112 L HN 0.111 nan 8.230 nan 0.000 0.470 113 K N 1.107 121.502 120.400 -0.008 0.000 2.414 113 K HA -0.019 4.301 4.320 0.000 0.000 0.272 113 K C -0.239 176.358 176.600 -0.004 0.000 0.993 113 K CA -0.396 55.886 56.287 -0.008 0.000 0.964 113 K CB 0.567 33.062 32.500 -0.010 0.000 0.925 113 K HN -0.092 nan 8.250 nan 0.000 0.487 114 D N 1.719 122.118 120.400 -0.003 0.000 2.493 114 D HA 0.070 4.710 4.640 0.000 0.000 0.240 114 D C 1.030 177.329 176.300 -0.001 0.000 1.142 114 D CA 1.722 55.722 54.000 0.001 0.000 0.872 114 D CB 0.848 41.649 40.800 0.002 0.000 1.173 114 D HN 0.812 nan 8.370 nan 0.000 0.467 115 G N 2.619 111.419 108.800 0.001 0.000 2.241 115 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 115 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 115 G C 0.592 175.488 174.900 -0.007 0.000 0.998 115 G CA -0.256 44.844 45.100 -0.001 0.000 0.621 115 G HN 0.516 nan 8.290 nan 0.000 0.519 116 N N 1.435 120.129 118.700 -0.009 0.000 2.467 116 N HA 0.441 5.181 4.740 0.000 0.000 0.262 116 N C -0.971 174.527 175.510 -0.021 0.000 1.234 116 N CA -1.419 51.621 53.050 -0.016 0.000 0.952 116 N CB 0.887 39.365 38.487 -0.015 0.000 1.158 116 N HN -0.009 nan 8.380 nan 0.000 0.463 117 P HA -0.181 nan 4.420 nan 0.000 0.216 117 P C 1.225 178.507 177.300 -0.030 0.000 1.167 117 P CA 1.284 64.355 63.100 -0.049 0.000 0.914 117 P CB 0.191 31.853 31.700 -0.062 0.000 0.793 118 I N -0.165 120.394 120.570 -0.019 0.000 2.113 118 I HA -0.170 4.000 4.170 0.000 0.000 0.238 118 I C -0.596 175.524 176.117 0.005 0.000 1.070 118 I CA 2.282 63.579 61.300 -0.006 0.000 1.332 118 I CB -2.150 35.848 38.000 -0.003 0.000 1.044 118 I HN 0.125 nan 8.210 nan 0.000 0.402 119 P HA -0.073 nan 4.420 nan 0.000 0.222 119 P C 1.476 178.787 177.300 0.018 0.000 1.147 119 P CA 1.392 64.499 63.100 0.012 0.000 0.790 119 P CB 0.020 31.725 31.700 0.009 0.000 0.780 120 S N 0.272 115.981 115.700 0.015 0.000 2.395 120 S HA 0.039 4.509 4.470 0.000 0.000 0.225 120 S C 2.239 176.866 174.600 0.044 0.000 1.027 120 S CA 1.022 59.238 58.200 0.026 0.000 0.965 120 S CB -0.732 62.479 63.200 0.018 0.000 0.812 120 S HN 0.192 nan 8.310 nan 0.000 0.482 121 A N 1.812 124.655 122.820 0.039 0.000 1.873 121 A HA 0.016 4.336 4.320 0.000 0.000 0.215 121 A C 2.047 179.662 177.584 0.052 0.000 1.186 121 A CA 1.044 53.118 52.037 0.062 0.000 0.616 121 A CB -0.704 18.323 19.000 0.045 0.000 0.823 121 A HN 0.454 nan 8.150 nan 0.000 0.442 122 I N -0.000 120.592 120.570 0.037 0.000 2.142 122 I HA -0.273 3.897 4.170 0.000 0.000 0.240 122 I C 2.847 178.985 176.117 0.034 0.000 1.078 122 I CA 1.199 62.518 61.300 0.033 0.000 1.343 122 I CB -0.406 37.612 38.000 0.030 0.000 1.046 122 I HN 0.322 nan 8.210 nan 0.000 0.405 123 A N 0.444 123.286 122.820 0.036 0.000 2.178 123 A HA 0.053 4.373 4.320 0.000 0.000 0.218 123 A C 2.016 179.622 177.584 0.036 0.000 1.157 123 A CA 1.659 53.718 52.037 0.037 0.000 0.689 123 A CB -0.532 18.488 19.000 0.034 0.000 0.787 123 A HN 0.479 nan 8.150 nan 0.000 0.465 124 A N -1.401 121.443 122.820 0.040 0.000 2.564 124 A HA 0.387 4.707 4.320 0.000 0.000 0.279 124 A C 0.621 178.221 177.584 0.027 0.000 1.232 124 A CA 0.093 52.152 52.037 0.037 0.000 0.950 124 A CB -0.185 18.846 19.000 0.053 0.000 1.138 124 A HN 0.343 nan 8.150 nan 0.000 0.526 125 N N 0.131 118.844 118.700 0.022 0.000 2.725 125 N HA -0.136 4.604 4.740 0.000 0.000 0.249 125 N C -0.222 175.297 175.510 0.015 0.000 1.103 125 N CA 1.290 54.345 53.050 0.008 0.000 0.707 125 N CB -1.130 37.353 38.487 -0.006 0.000 1.043 125 N HN 0.515 nan 8.380 nan 0.000 0.553 126 S N -1.701 114.023 115.700 0.041 0.000 2.751 126 S HA 0.888 5.358 4.470 0.000 0.000 0.310 126 S C 0.870 175.521 174.600 0.085 0.000 1.128 126 S CA -0.160 58.081 58.200 0.068 0.000 0.931 126 S CB 2.393 65.667 63.200 0.122 0.000 1.177 126 S HN 0.383 nan 8.310 nan 0.000 0.530 127 G N -0.193 108.683 108.800 0.125 0.000 3.119 127 G HA2 0.644 4.604 3.960 0.000 0.000 0.206 127 G HA3 0.644 4.604 3.960 0.000 0.000 0.206 127 G C -1.017 173.977 174.900 0.156 0.000 1.313 127 G CA -0.620 44.544 45.100 0.107 0.000 1.010 127 G HN 0.501 nan 8.290 nan 0.000 0.578 128 I N 0.718 121.341 120.570 0.089 0.000 2.440 128 I HA 0.481 4.651 4.170 0.000 0.000 0.294 128 I C -0.288 175.879 176.117 0.084 0.000 0.995 128 I CA -0.480 60.820 61.300 -0.001 0.000 1.306 128 I CB 0.581 38.558 38.000 -0.038 0.000 1.407 128 I HN 0.679 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.000 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 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758