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 2c4y_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 0.000 177.623 177.584 0.066 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 S N -0.627 115.122 115.700 0.082 0.000 2.954 2 S HA 0.186 4.657 4.470 0.000 0.000 0.282 2 S C -0.519 174.161 174.600 0.133 0.000 0.547 2 S CA 0.392 58.660 58.200 0.114 0.000 0.610 2 S CB -0.707 62.564 63.200 0.118 0.000 0.821 2 S HN 2.070 nan 8.310 nan 0.000 0.643 3 N N 3.323 122.110 118.700 0.145 0.000 2.398 3 N HA 0.116 4.856 4.740 0.000 0.000 0.188 3 N C 0.172 175.854 175.510 0.286 0.000 1.122 3 N CA -0.061 53.085 53.050 0.160 0.000 0.866 3 N CB -0.126 38.424 38.487 0.105 0.000 0.970 3 N HN 0.433 nan 8.380 nan 0.000 0.462 4 F N 3.436 123.432 119.950 0.078 0.000 2.678 4 F HA 0.266 4.793 4.527 0.000 0.000 0.358 4 F C 0.255 176.113 175.800 0.097 0.000 1.256 4 F CA -0.993 57.028 58.000 0.036 0.000 1.278 4 F CB -1.272 37.632 39.000 -0.161 0.000 1.681 4 F HN 0.008 nan 8.300 nan 0.000 0.661 5 T N 0.855 115.710 114.554 0.502 0.000 2.926 5 T HA 0.543 4.893 4.350 0.000 0.000 0.289 5 T C -0.368 174.661 174.700 0.550 0.000 1.054 5 T CA -1.050 61.255 62.100 0.342 0.000 1.015 5 T CB 1.900 70.911 68.868 0.238 0.000 1.167 5 T HN 0.462 nan 8.240 nan 0.000 0.526 6 Q N 0.601 120.609 119.800 0.346 0.000 2.368 6 Q HA 0.637 4.977 4.340 0.000 0.000 0.237 6 Q C -0.821 175.395 176.000 0.360 0.000 0.987 6 Q CA -0.871 55.138 55.803 0.343 0.000 0.896 6 Q CB 0.501 29.319 28.738 0.133 0.000 1.241 6 Q HN 0.790 nan 8.270 nan 0.000 0.485 7 F N -2.904 117.075 119.950 0.049 0.000 2.713 7 F HA 0.570 5.097 4.527 0.000 0.000 0.311 7 F C -1.727 174.033 175.800 -0.066 0.000 1.141 7 F CA -1.598 56.386 58.000 -0.027 0.000 0.939 7 F CB 0.757 39.711 39.000 -0.077 0.000 1.325 7 F HN 0.284 nan 8.300 nan 0.000 0.453 8 V N 3.420 123.368 119.914 0.058 0.000 2.389 8 V HA 0.122 4.242 4.120 0.000 0.000 0.264 8 V C 0.721 176.791 176.094 -0.041 0.000 1.049 8 V CA -0.124 62.133 62.300 -0.072 0.000 0.932 8 V CB 0.576 32.390 31.823 -0.016 0.000 1.011 8 V HN 0.898 nan 8.190 nan 0.000 0.475 9 L N 6.624 127.692 121.223 -0.259 0.000 2.068 9 L HA 0.190 4.530 4.340 0.000 0.000 0.204 9 L C 0.780 177.589 176.870 -0.102 0.000 1.076 9 L CA 1.807 56.548 54.840 -0.164 0.000 0.753 9 L CB 0.427 42.294 42.059 -0.321 0.000 0.910 9 L HN 0.434 nan 8.230 nan 0.000 0.439 10 V N 1.281 121.087 119.914 -0.179 0.000 2.378 10 V HA 0.319 4.439 4.120 0.000 0.000 0.288 10 V C -1.047 174.989 176.094 -0.097 0.000 1.016 10 V CA -0.904 61.322 62.300 -0.123 0.000 0.840 10 V CB 1.117 32.841 31.823 -0.166 0.000 0.994 10 V HN 0.144 nan 8.190 nan 0.000 0.431 11 D N 4.135 124.505 120.400 -0.051 0.000 2.317 11 D HA 0.278 4.918 4.640 0.000 0.000 0.234 11 D C -0.070 176.212 176.300 -0.030 0.000 1.112 11 D CA -0.216 53.761 54.000 -0.038 0.000 0.840 11 D CB 0.906 41.694 40.800 -0.020 0.000 1.078 11 D HN 0.461 nan 8.370 nan 0.000 0.486 12 N N 2.818 121.498 118.700 -0.033 0.000 2.599 12 N HA 0.257 4.997 4.740 0.000 0.000 0.309 12 N C 0.106 175.604 175.510 -0.020 0.000 1.743 12 N CA -0.335 52.701 53.050 -0.024 0.000 0.918 12 N CB 1.133 39.605 38.487 -0.026 0.000 1.339 12 N HN 0.655 nan 8.380 nan 0.000 0.493 13 G N 0.714 109.504 108.800 -0.017 0.000 2.325 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.274 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.274 13 G C 1.145 176.035 174.900 -0.016 0.000 0.921 13 G CA 0.562 45.654 45.100 -0.014 0.000 1.340 13 G HN 0.702 nan 8.290 nan 0.000 0.447 14 G N 0.146 108.934 108.800 -0.020 0.000 2.320 14 G HA2 0.034 3.994 3.960 0.000 0.000 0.291 14 G HA3 0.034 3.994 3.960 0.000 0.000 0.291 14 G C 0.713 175.600 174.900 -0.023 0.000 0.994 14 G CA 1.652 46.739 45.100 -0.021 0.000 0.760 14 G HN 2.638 nan 8.290 nan 0.000 0.514 15 T N -4.363 110.176 114.554 -0.024 0.000 3.089 15 T HA 0.642 4.992 4.350 0.000 0.000 0.340 15 T C 0.785 175.469 174.700 -0.026 0.000 1.008 15 T CA 0.479 62.566 62.100 -0.022 0.000 1.096 15 T CB 1.242 70.101 68.868 -0.016 0.000 1.024 15 T HN 1.976 nan 8.240 nan 0.000 0.477 16 G N 2.168 110.948 108.800 -0.033 0.000 2.131 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.201 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.201 16 G C -0.489 174.376 174.900 -0.058 0.000 1.000 16 G CA -0.524 44.554 45.100 -0.037 0.000 0.680 16 G HN 0.772 nan 8.290 nan 0.000 0.514 17 D N 0.164 120.524 120.400 -0.067 0.000 2.390 17 D HA 0.409 5.049 4.640 0.000 0.000 0.249 17 D C 0.678 176.890 176.300 -0.146 0.000 1.144 17 D CA 0.028 53.972 54.000 -0.093 0.000 0.880 17 D CB 1.678 42.433 40.800 -0.075 0.000 1.182 17 D HN 0.117 nan 8.370 nan 0.000 0.451 18 V N 2.958 122.738 119.914 -0.224 0.000 2.372 18 V HA 0.194 4.314 4.120 0.000 0.000 0.261 18 V C 0.737 176.627 176.094 -0.341 0.000 1.055 18 V CA -0.280 61.801 62.300 -0.365 0.000 0.930 18 V CB 0.809 32.206 31.823 -0.710 0.000 1.031 18 V HN 0.554 nan 8.190 nan 0.000 0.479 19 T N 4.817 119.211 114.554 -0.267 0.000 2.867 19 T HA 0.646 4.996 4.350 0.000 0.000 0.282 19 T C -0.765 173.769 174.700 -0.277 0.000 1.000 19 T CA -0.399 61.548 62.100 -0.255 0.000 1.042 19 T CB 1.599 70.378 68.868 -0.149 0.000 0.973 19 T HN 0.343 nan 8.240 nan 0.000 0.465 20 V N 3.550 123.230 119.914 -0.391 0.000 2.680 20 V HA 0.880 5.000 4.120 0.000 0.000 0.309 20 V C -0.069 175.966 176.094 -0.097 0.000 1.052 20 V CA -0.462 61.659 62.300 -0.297 0.000 0.908 20 V CB 1.590 33.113 31.823 -0.500 0.000 1.001 20 V HN 1.248 nan 8.190 nan 0.000 0.431 21 A N 6.522 129.398 122.820 0.094 0.000 2.413 21 A HA 0.948 5.268 4.320 0.000 0.000 0.307 21 A C -2.978 174.659 177.584 0.088 0.000 1.087 21 A CA -2.054 50.079 52.037 0.160 0.000 0.750 21 A CB 1.958 20.970 19.000 0.020 0.000 1.296 21 A HN 0.620 nan 8.150 nan 0.000 0.423 22 P HA 0.034 nan 4.420 nan 0.000 0.261 22 P C 0.567 177.610 177.300 -0.427 0.000 1.183 22 P CA 0.884 63.545 63.100 -0.732 0.000 0.761 22 P CB 0.779 31.748 31.700 -1.219 0.000 0.785 23 S N 1.350 116.873 115.700 -0.295 0.000 2.649 23 S HA 0.245 4.715 4.470 0.000 0.000 0.246 23 S C 0.369 174.928 174.600 -0.069 0.000 1.057 23 S CA -0.149 57.972 58.200 -0.132 0.000 1.051 23 S CB 0.045 63.228 63.200 -0.029 0.000 1.018 23 S HN 0.420 nan 8.310 nan 0.000 0.569 24 N N -0.547 118.136 118.700 -0.028 0.000 3.049 24 N HA 0.340 5.080 4.740 0.000 0.000 0.244 24 N C -2.035 173.622 175.510 0.246 0.000 1.203 24 N CA -0.494 52.609 53.050 0.088 0.000 0.945 24 N CB 1.130 39.667 38.487 0.084 0.000 1.616 24 N HN 0.033 nan 8.380 nan 0.000 0.505 25 F N 1.183 121.192 119.950 0.099 0.000 2.859 25 F HA 0.546 5.073 4.527 0.000 0.000 0.324 25 F C 0.170 175.993 175.800 0.037 0.000 1.158 25 F CA -0.430 57.630 58.000 0.100 0.000 1.147 25 F CB -0.174 38.940 39.000 0.191 0.000 1.137 25 F HN 0.571 nan 8.300 nan 0.000 0.516 26 A N 1.174 124.121 122.820 0.211 0.000 2.511 26 A HA 0.265 4.585 4.320 0.000 0.000 0.242 26 A C 0.935 178.560 177.584 0.068 0.000 1.069 26 A CA 0.526 52.612 52.037 0.083 0.000 0.763 26 A CB -0.193 18.847 19.000 0.065 0.000 1.001 26 A HN 0.495 nan 8.150 nan 0.000 0.498 27 N N 0.761 119.460 118.700 -0.002 0.000 2.776 27 N HA -0.207 4.533 4.740 0.000 0.000 0.249 27 N C 0.869 176.380 175.510 0.002 0.000 1.111 27 N CA 1.909 54.956 53.050 -0.006 0.000 0.711 27 N CB -1.474 37.026 38.487 0.021 0.000 1.065 27 N HN 2.114 nan 8.380 nan 0.000 0.556 28 G N -1.724 107.044 108.800 -0.053 0.000 2.166 28 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 28 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 28 G C 0.007 175.053 174.900 0.243 0.000 0.986 28 G CA 0.535 45.635 45.100 -0.000 0.000 0.683 28 G HN 0.502 nan 8.290 nan 0.000 0.527 29 V N 0.879 120.959 119.914 0.277 0.000 2.334 29 V HA 0.733 4.853 4.120 0.000 0.000 0.281 29 V C 0.736 176.948 176.094 0.197 0.000 1.016 29 V CA -0.505 61.924 62.300 0.215 0.000 0.832 29 V CB 1.242 33.151 31.823 0.142 0.000 0.999 29 V HN 0.985 nan 8.190 nan 0.000 0.439 30 A N 4.474 127.233 122.820 -0.101 0.000 2.409 30 A HA 0.573 4.893 4.320 0.000 0.000 0.262 30 A C 0.069 177.513 177.584 -0.234 0.000 1.113 30 A CA -0.114 51.521 52.037 -0.671 0.000 0.790 30 A CB 0.357 18.494 19.000 -1.438 0.000 1.046 30 A HN 0.854 nan 8.150 nan 0.000 0.496 31 E N 2.445 122.566 120.200 -0.131 0.000 2.288 31 E HA 0.499 4.849 4.350 0.000 0.000 0.268 31 E C -1.592 175.048 176.600 0.067 0.000 0.885 31 E CA -0.572 55.894 56.400 0.111 0.000 0.767 31 E CB 1.274 31.050 29.700 0.127 0.000 1.220 31 E HN 0.759 nan 8.360 nan 0.000 0.427 32 W N 5.066 126.471 121.300 0.176 0.000 2.915 32 W HA 0.511 5.171 4.660 0.000 0.000 0.337 32 W C -0.307 176.243 176.519 0.052 0.000 1.102 32 W CA -0.706 56.711 57.345 0.120 0.000 1.224 32 W CB 1.720 31.259 29.460 0.132 0.000 1.416 32 W HN 0.494 nan 8.180 nan 0.000 0.503 33 I N -0.359 120.345 120.570 0.224 0.000 3.095 33 I HA 0.642 4.812 4.170 0.000 0.000 0.310 33 I C -0.080 176.082 176.117 0.074 0.000 1.196 33 I CA -0.897 60.485 61.300 0.137 0.000 0.985 33 I CB 2.003 40.061 38.000 0.097 0.000 1.250 33 I HN 0.206 nan 8.210 nan 0.000 0.446 34 S N 1.593 117.334 115.700 0.068 0.000 2.672 34 S HA 0.399 4.869 4.470 0.000 0.000 0.276 34 S C 0.117 174.730 174.600 0.022 0.000 1.207 34 S CA -0.691 57.520 58.200 0.018 0.000 1.002 34 S CB 1.345 64.568 63.200 0.038 0.000 0.998 34 S HN 0.626 nan 8.310 nan 0.000 0.542 35 S N 3.005 118.703 115.700 -0.004 0.000 2.962 35 S HA 0.255 4.725 4.470 0.000 0.000 0.320 35 S C -0.147 174.458 174.600 0.008 0.000 1.186 35 S CA -0.372 57.826 58.200 -0.003 0.000 1.180 35 S CB -1.431 61.759 63.200 -0.016 0.000 1.491 35 S HN 0.613 nan 8.310 nan 0.000 0.556 36 N N 0.349 119.059 118.700 0.016 0.000 3.039 36 N HA 0.251 4.991 4.740 0.000 0.000 0.257 36 N C -0.903 174.613 175.510 0.009 0.000 1.497 36 N CA -0.611 52.448 53.050 0.015 0.000 0.861 36 N CB 1.651 40.156 38.487 0.030 0.000 1.479 36 N HN 0.467 nan 8.380 nan 0.000 0.547 37 S N -0.065 115.636 115.700 0.001 0.000 2.564 37 S HA 0.203 4.673 4.470 0.000 0.000 0.278 37 S C 1.156 175.758 174.600 0.002 0.000 1.333 37 S CA -0.248 57.952 58.200 -0.001 0.000 1.048 37 S CB 1.706 64.902 63.200 -0.007 0.000 0.900 37 S HN 0.572 nan 8.310 nan 0.000 0.505 38 R N 1.898 122.403 120.500 0.007 0.000 2.226 38 R HA -0.131 4.209 4.340 0.000 0.000 0.246 38 R C 2.304 178.607 176.300 0.006 0.000 1.161 38 R CA 1.853 57.961 56.100 0.013 0.000 0.997 38 R CB -0.830 29.480 30.300 0.017 0.000 0.870 38 R HN 0.904 nan 8.270 nan 0.000 0.465 39 S N -1.450 114.247 115.700 -0.004 0.000 2.496 39 S HA -0.027 4.443 4.470 0.000 0.000 0.224 39 S C 1.285 175.860 174.600 -0.041 0.000 0.996 39 S CA 0.342 58.533 58.200 -0.015 0.000 0.927 39 S CB 0.203 63.395 63.200 -0.013 0.000 0.774 39 S HN 0.432 nan 8.310 nan 0.000 0.524 40 Q N 0.452 120.225 119.800 -0.044 0.000 2.171 40 Q HA 0.497 4.837 4.340 0.000 0.000 0.218 40 Q C 0.150 176.106 176.000 -0.074 0.000 0.822 40 Q CA -0.124 55.632 55.803 -0.078 0.000 0.987 40 Q CB 1.130 29.830 28.738 -0.064 0.000 1.144 40 Q HN 0.630 nan 8.270 nan 0.000 0.494 41 A N 0.381 123.183 122.820 -0.031 0.000 2.322 41 A HA 0.404 4.724 4.320 0.000 0.000 0.269 41 A C -0.958 176.629 177.584 0.004 0.000 1.094 41 A CA -0.256 51.798 52.037 0.028 0.000 0.807 41 A CB 0.224 19.255 19.000 0.053 0.000 1.047 41 A HN 0.185 nan 8.150 nan 0.000 0.487 42 Y N 0.674 120.948 120.300 -0.044 0.000 2.309 42 Y HA 0.416 4.966 4.550 0.000 0.000 0.327 42 Y C 0.729 176.625 175.900 -0.006 0.000 1.172 42 Y CA 0.838 58.911 58.100 -0.046 0.000 1.280 42 Y CB 1.005 39.426 38.460 -0.066 0.000 1.234 42 Y HN 0.660 nan 8.280 nan 0.000 0.512 43 K N 2.079 122.568 120.400 0.148 0.000 2.427 43 K HA 0.751 5.071 4.320 0.000 0.000 0.252 43 K C -2.114 174.594 176.600 0.180 0.000 0.931 43 K CA -0.659 55.722 56.287 0.157 0.000 0.793 43 K CB 1.511 34.083 32.500 0.120 0.000 1.211 43 K HN 0.467 nan 8.250 nan 0.000 0.426 44 V N 2.794 122.861 119.914 0.256 0.000 2.577 44 V HA 0.457 4.577 4.120 0.000 0.000 0.303 44 V C -0.585 175.768 176.094 0.432 0.000 1.042 44 V CA -0.725 61.739 62.300 0.274 0.000 0.872 44 V CB 1.756 33.690 31.823 0.184 0.000 0.998 44 V HN 0.996 nan 8.190 nan 0.000 0.423 45 T N 0.574 115.323 114.554 0.325 0.000 2.893 45 T HA 0.761 5.111 4.350 0.000 0.000 0.291 45 T C -0.833 174.040 174.700 0.287 0.000 1.028 45 T CA -0.755 61.545 62.100 0.334 0.000 0.995 45 T CB 1.800 70.799 68.868 0.218 0.000 1.051 45 T HN 0.858 nan 8.240 nan 0.000 0.470 46 C N 2.509 121.979 119.300 0.285 0.000 2.880 46 C HA 0.922 5.382 4.460 0.000 0.000 0.320 46 C C -0.965 174.107 174.990 0.138 0.000 1.176 46 C CA 0.119 59.266 59.018 0.216 0.000 1.390 46 C CB 0.754 28.657 27.740 0.272 0.000 1.846 46 C HN 1.490 nan 8.230 nan 0.000 0.478 47 S N 3.723 119.494 115.700 0.119 0.000 2.537 47 S HA 0.823 5.293 4.470 0.000 0.000 0.270 47 S C -1.535 173.055 174.600 -0.017 0.000 1.142 47 S CA -0.582 57.659 58.200 0.068 0.000 0.870 47 S CB 1.174 64.416 63.200 0.069 0.000 1.112 47 S HN 1.116 nan 8.310 nan 0.000 0.466 48 V N 2.068 121.916 119.914 -0.110 0.000 2.680 48 V HA 0.846 4.966 4.120 0.000 0.000 0.309 48 V C -0.016 175.963 176.094 -0.191 0.000 1.052 48 V CA -0.778 61.330 62.300 -0.320 0.000 0.908 48 V CB 1.645 33.165 31.823 -0.505 0.000 1.001 48 V HN 1.139 nan 8.190 nan 0.000 0.431 49 R N 2.673 123.058 120.500 -0.191 0.000 2.668 49 R HA 0.513 4.853 4.340 0.000 0.000 0.272 49 R C -1.026 175.209 176.300 -0.108 0.000 1.019 49 R CA -0.754 55.279 56.100 -0.112 0.000 0.894 49 R CB 2.022 32.283 30.300 -0.066 0.000 1.228 49 R HN 0.685 nan 8.270 nan 0.000 0.460 50 Q N 1.934 121.686 119.800 -0.080 0.000 3.027 50 Q HA 0.097 4.437 4.340 0.000 0.000 0.260 50 Q C 0.563 176.536 176.000 -0.045 0.000 1.379 50 Q CA 0.132 55.894 55.803 -0.068 0.000 1.038 50 Q CB 0.550 29.250 28.738 -0.062 0.000 1.578 50 Q HN 0.793 nan 8.270 nan 0.000 0.571 51 S N 0.338 116.015 115.700 -0.039 0.000 2.428 51 S HA -0.187 4.283 4.470 0.000 0.000 0.240 51 S C 0.937 175.530 174.600 -0.012 0.000 1.036 51 S CA 1.163 59.351 58.200 -0.020 0.000 1.009 51 S CB -0.121 63.073 63.200 -0.009 0.000 0.803 51 S HN 0.502 nan 8.310 nan 0.000 0.486 52 S N -1.494 114.197 115.700 -0.014 0.000 2.739 52 S HA 0.761 5.231 4.470 0.000 0.000 0.285 52 S C 0.823 175.413 174.600 -0.015 0.000 1.181 52 S CA -0.166 58.030 58.200 -0.007 0.000 0.827 52 S CB 0.791 63.995 63.200 0.007 0.000 1.178 52 S HN 0.548 nan 8.310 nan 0.000 0.498 53 A N 0.528 123.344 122.820 -0.006 0.000 1.933 53 A HA 0.063 4.383 4.320 0.000 0.000 0.218 53 A C 1.634 179.200 177.584 -0.030 0.000 1.175 53 A CA 1.384 53.414 52.037 -0.013 0.000 0.628 53 A CB -0.674 18.330 19.000 0.005 0.000 0.814 53 A HN 0.798 nan 8.150 nan 0.000 0.444 54 Q N -0.692 119.101 119.800 -0.011 0.000 2.175 54 Q HA 0.271 4.611 4.340 0.000 0.000 0.225 54 Q C -0.963 175.013 176.000 -0.040 0.000 0.837 54 Q CA -0.195 55.585 55.803 -0.038 0.000 1.032 54 Q CB 0.328 29.118 28.738 0.087 0.000 1.137 54 Q HN 0.683 nan 8.270 nan 0.000 0.483 55 N N 0.229 118.909 118.700 -0.033 0.000 2.357 55 N HA 0.498 5.238 4.740 0.000 0.000 0.284 55 N C -1.314 174.175 175.510 -0.034 0.000 1.236 55 N CA -0.731 52.309 53.050 -0.016 0.000 0.774 55 N CB 1.907 40.402 38.487 0.013 0.000 1.534 55 N HN -0.108 nan 8.380 nan 0.000 0.478 56 R N 1.125 121.613 120.500 -0.020 0.000 2.628 56 R HA 0.388 4.728 4.340 0.000 0.000 0.288 56 R C -1.245 175.045 176.300 -0.017 0.000 0.980 56 R CA -0.740 55.328 56.100 -0.053 0.000 0.891 56 R CB 2.241 32.499 30.300 -0.069 0.000 1.188 56 R HN 0.363 nan 8.270 nan 0.000 0.450 57 K N 2.974 123.334 120.400 -0.067 0.000 2.413 57 K HA 0.312 4.632 4.320 0.000 0.000 0.257 57 K C -1.469 175.098 176.600 -0.056 0.000 0.946 57 K CA -0.567 55.720 56.287 0.001 0.000 0.823 57 K CB 1.017 33.523 32.500 0.009 0.000 1.109 57 K HN 0.436 nan 8.250 nan 0.000 0.427 58 Y N 1.410 121.717 120.300 0.012 0.000 2.323 58 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 58 Y C 0.179 176.092 175.900 0.022 0.000 1.092 58 Y CA -0.182 57.927 58.100 0.015 0.000 1.150 58 Y CB 2.209 40.673 38.460 0.007 0.000 1.200 58 Y HN 0.403 nan 8.280 nan 0.000 0.472 59 T N 5.664 120.314 114.554 0.160 0.000 2.815 59 T HA 0.591 4.941 4.350 0.000 0.000 0.289 59 T C -0.523 174.255 174.700 0.130 0.000 1.000 59 T CA -0.477 61.694 62.100 0.118 0.000 0.958 59 T CB 0.107 69.023 68.868 0.080 0.000 0.944 59 T HN 0.357 nan 8.240 nan 0.000 0.442 60 I N 3.240 123.880 120.570 0.115 0.000 2.509 60 I HA 0.530 4.700 4.170 0.000 0.000 0.293 60 I C -0.169 176.011 176.117 0.104 0.000 1.020 60 I CA -0.883 60.482 61.300 0.107 0.000 1.088 60 I CB 1.963 40.005 38.000 0.071 0.000 1.267 60 I HN 0.279 nan 8.210 nan 0.000 0.430 61 K N 5.058 125.532 120.400 0.123 0.000 2.482 61 K HA 0.747 5.067 4.320 0.000 0.000 0.251 61 K C -1.591 175.093 176.600 0.139 0.000 0.936 61 K CA -0.746 55.622 56.287 0.135 0.000 0.791 61 K CB 3.144 35.735 32.500 0.151 0.000 1.213 61 K HN 0.233 nan 8.250 nan 0.000 0.428 62 V N 1.944 121.934 119.914 0.127 0.000 2.656 62 V HA 0.345 4.465 4.120 0.000 0.000 0.307 62 V C -0.765 175.371 176.094 0.070 0.000 1.051 62 V CA -0.844 61.521 62.300 0.107 0.000 0.893 62 V CB 1.977 33.854 31.823 0.091 0.000 0.999 62 V HN 0.736 nan 8.190 nan 0.000 0.426 63 E N 2.500 122.714 120.200 0.023 0.000 2.185 63 E HA 0.544 4.894 4.350 0.000 0.000 0.261 63 E C -1.459 175.024 176.600 -0.195 0.000 0.879 63 E CA -0.467 55.844 56.400 -0.148 0.000 0.756 63 E CB 2.364 31.986 29.700 -0.129 0.000 1.152 63 E HN 0.465 nan 8.360 nan 0.000 0.416 64 V N 5.995 125.753 119.914 -0.260 0.000 2.347 64 V HA 0.365 4.485 4.120 0.000 0.000 0.280 64 V C -2.056 173.758 176.094 -0.466 0.000 1.021 64 V CA -1.598 60.490 62.300 -0.354 0.000 0.847 64 V CB 1.103 32.870 31.823 -0.093 0.000 0.990 64 V HN 0.563 nan 8.190 nan 0.000 0.444 65 P HA 0.442 nan 4.420 nan 0.000 0.290 65 P C -1.328 175.584 177.300 -0.646 0.000 1.283 65 P CA -1.052 61.696 63.100 -0.586 0.000 0.869 65 P CB 2.129 33.522 31.700 -0.512 0.000 1.100 66 K N 2.601 122.512 120.400 -0.814 0.000 2.354 66 K HA 0.280 4.600 4.320 0.000 0.000 0.257 66 K C -0.382 175.871 176.600 -0.578 0.000 1.062 66 K CA -0.863 54.861 56.287 -0.938 0.000 0.971 66 K CB -0.740 30.567 32.500 -1.988 0.000 1.305 66 K HN 0.325 nan 8.250 nan 0.000 0.449 67 V N 1.632 121.328 119.914 -0.365 0.000 2.740 67 V HA 0.761 4.881 4.120 0.000 0.000 0.303 67 V C 0.099 176.083 176.094 -0.185 0.000 1.054 67 V CA -0.035 62.126 62.300 -0.231 0.000 1.106 67 V CB 0.511 32.245 31.823 -0.147 0.000 0.957 67 V HN 0.770 nan 8.190 nan 0.000 0.486 68 A N 3.325 126.062 122.820 -0.137 0.000 2.599 68 A HA 0.813 5.133 4.320 0.000 0.000 0.290 68 A C -0.317 177.229 177.584 -0.062 0.000 1.101 68 A CA -0.548 51.432 52.037 -0.094 0.000 0.674 68 A CB 1.631 20.574 19.000 -0.096 0.000 1.277 68 A HN 0.968 nan 8.150 nan 0.000 0.419 69 T N 1.592 116.121 114.554 -0.042 0.000 2.772 69 T HA 0.539 4.890 4.350 0.000 0.000 0.288 69 T C -0.403 174.286 174.700 -0.020 0.000 0.994 69 T CA -0.126 61.957 62.100 -0.028 0.000 0.951 69 T CB 0.987 69.842 68.868 -0.022 0.000 0.933 69 T HN 0.633 nan 8.240 nan 0.000 0.447 70 Q N 2.158 121.948 119.800 -0.016 0.000 2.282 70 Q HA 0.432 4.772 4.340 0.000 0.000 0.260 70 Q C -0.892 175.106 176.000 -0.005 0.000 0.964 70 Q CA -0.632 55.166 55.803 -0.008 0.000 0.880 70 Q CB 1.083 29.817 28.738 -0.006 0.000 1.286 70 Q HN 0.496 nan 8.270 nan 0.000 0.445 71 T N 3.493 118.046 114.554 -0.001 0.000 2.891 71 T HA 0.327 4.677 4.350 0.000 0.000 0.315 71 T C -0.679 174.023 174.700 0.002 0.000 1.054 71 T CA -0.350 61.751 62.100 0.000 0.000 0.958 71 T CB 0.237 69.106 68.868 0.001 0.000 1.008 71 T HN 0.330 nan 8.240 nan 0.000 0.521 72 V N 2.363 122.278 119.914 0.002 0.000 2.398 72 V HA 0.647 4.768 4.120 0.000 0.000 0.286 72 V C 1.202 177.297 176.094 0.003 0.000 1.026 72 V CA -0.587 61.715 62.300 0.003 0.000 0.868 72 V CB 1.113 32.938 31.823 0.004 0.000 0.982 72 V HN 1.043 nan 8.190 nan 0.000 0.443 73 G N 3.562 112.364 108.800 0.004 0.000 2.305 73 G HA2 0.027 3.987 3.960 0.000 0.000 0.287 73 G HA3 0.027 3.987 3.960 0.000 0.000 0.287 73 G C 1.080 175.981 174.900 0.002 0.000 1.036 73 G CA 0.487 45.589 45.100 0.003 0.000 0.887 73 G HN 2.366 nan 8.290 nan 0.000 0.505 74 G N -3.165 105.637 108.800 0.002 0.000 2.179 74 G HA2 0.043 4.003 3.960 0.000 0.000 0.257 74 G HA3 0.043 4.003 3.960 0.000 0.000 0.257 74 G C 0.228 175.129 174.900 0.001 0.000 1.010 74 G CA 0.670 45.771 45.100 0.002 0.000 0.736 74 G HN 1.733 nan 8.290 nan 0.000 0.513 75 V N -0.368 119.546 119.914 0.000 0.000 2.709 75 V HA 0.438 4.558 4.120 0.000 0.000 0.308 75 V C 0.174 176.267 176.094 -0.002 0.000 1.062 75 V CA -1.130 61.170 62.300 -0.001 0.000 0.901 75 V CB 2.021 33.844 31.823 -0.000 0.000 1.003 75 V HN 0.355 nan 8.190 nan 0.000 0.425 76 E N 4.017 124.215 120.200 -0.003 0.000 2.290 76 E HA 0.557 4.907 4.350 0.000 0.000 0.277 76 E C -1.195 175.401 176.600 -0.006 0.000 1.035 76 E CA -0.117 56.280 56.400 -0.005 0.000 0.873 76 E CB 1.058 30.754 29.700 -0.006 0.000 1.029 76 E HN 0.426 nan 8.360 nan 0.000 0.419 77 L N 5.239 126.457 121.223 -0.008 0.000 2.401 77 L HA 0.463 4.803 4.340 0.000 0.000 0.266 77 L C -2.326 174.534 176.870 -0.016 0.000 0.991 77 L CA -2.416 52.418 54.840 -0.010 0.000 0.818 77 L CB 2.222 44.276 42.059 -0.007 0.000 1.321 77 L HN 0.396 nan 8.230 nan 0.000 0.413 78 P HA 0.233 nan 4.420 nan 0.000 0.282 78 P C -0.883 176.398 177.300 -0.032 0.000 1.262 78 P CA -0.024 63.059 63.100 -0.027 0.000 0.773 78 P CB 2.451 34.137 31.700 -0.023 0.000 0.879 79 V N 2.469 122.355 119.914 -0.046 0.000 3.130 79 V HA 0.792 4.912 4.120 0.000 0.000 0.308 79 V C -1.558 174.482 176.094 -0.090 0.000 1.413 79 V CA -1.008 61.261 62.300 -0.052 0.000 1.053 79 V CB 2.164 33.967 31.823 -0.034 0.000 1.075 79 V HN 0.623 nan 8.190 nan 0.000 0.465 80 A N 0.618 123.381 122.820 -0.096 0.000 2.291 80 A HA 0.816 5.136 4.320 0.000 0.000 0.311 80 A C 0.781 178.278 177.584 -0.144 0.000 1.224 80 A CA 0.231 52.169 52.037 -0.165 0.000 0.821 80 A CB 1.260 20.159 19.000 -0.168 0.000 1.172 80 A HN 1.841 nan 8.150 nan 0.000 0.494 81 A N 3.158 125.836 122.820 -0.235 0.000 1.908 81 A HA 0.176 4.496 4.320 0.000 0.000 0.218 81 A C 0.866 178.461 177.584 0.019 0.000 1.181 81 A CA 1.774 53.726 52.037 -0.142 0.000 0.627 81 A CB -0.380 18.470 19.000 -0.249 0.000 0.818 81 A HN 1.480 nan 8.150 nan 0.000 0.445 82 W N -3.844 117.437 121.300 -0.031 0.000 2.926 82 W HA 0.718 5.378 4.660 0.000 0.000 0.361 82 W C -1.147 175.327 176.519 -0.075 0.000 1.195 82 W CA -1.161 56.171 57.345 -0.021 0.000 1.177 82 W CB 0.441 29.899 29.460 -0.004 0.000 1.453 82 W HN -0.074 nan 8.180 nan 0.000 0.571 83 R N 0.978 121.682 120.500 0.341 0.000 2.744 83 R HA 0.544 4.884 4.340 0.000 0.000 0.279 83 R C -0.816 175.502 176.300 0.029 0.000 0.977 83 R CA -0.763 55.340 56.100 0.005 0.000 0.906 83 R CB 2.611 32.718 30.300 -0.323 0.000 1.197 83 R HN 0.421 nan 8.270 nan 0.000 0.463 84 S N 1.534 117.166 115.700 -0.113 0.000 2.475 84 S HA 0.543 5.013 4.470 0.000 0.000 0.298 84 S C -1.444 172.971 174.600 -0.307 0.000 1.119 84 S CA -0.459 57.721 58.200 -0.032 0.000 1.085 84 S CB 0.494 63.762 63.200 0.113 0.000 1.028 84 S HN 0.403 nan 8.310 nan 0.000 0.489 85 Y N 3.286 123.633 120.300 0.078 0.000 2.350 85 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 85 Y C -0.332 175.601 175.900 0.055 0.000 0.961 85 Y CA -0.967 57.171 58.100 0.063 0.000 1.100 85 Y CB 1.535 40.027 38.460 0.054 0.000 1.179 85 Y HN 0.533 nan 8.280 nan 0.000 0.454 86 L N 4.983 126.316 121.223 0.184 0.000 2.305 86 L HA 0.572 4.912 4.340 0.000 0.000 0.284 86 L C -1.267 175.682 176.870 0.130 0.000 1.013 86 L CA -0.489 54.429 54.840 0.129 0.000 0.819 86 L CB 0.775 42.888 42.059 0.090 0.000 1.227 86 L HN 0.591 nan 8.230 nan 0.000 0.417 87 N N 6.994 125.758 118.700 0.107 0.000 2.442 87 N HA 0.549 5.289 4.740 0.000 0.000 0.274 87 N C -1.229 174.322 175.510 0.068 0.000 1.002 87 N CA -0.300 52.804 53.050 0.091 0.000 0.910 87 N CB 1.886 40.420 38.487 0.079 0.000 1.244 87 N HN 0.738 nan 8.380 nan 0.000 0.492 88 M N -0.110 119.530 119.600 0.066 0.000 2.395 88 M HA 0.602 5.082 4.480 0.000 0.000 0.307 88 M C -1.061 175.276 176.300 0.063 0.000 1.091 88 M CA -0.647 54.686 55.300 0.054 0.000 0.919 88 M CB 2.671 35.295 32.600 0.039 0.000 1.662 88 M HN 0.031 nan 8.290 nan 0.000 0.440 89 E N 2.953 123.188 120.200 0.058 0.000 2.199 89 E HA 0.609 4.959 4.350 0.000 0.000 0.265 89 E C -1.843 174.799 176.600 0.070 0.000 0.882 89 E CA -0.982 55.461 56.400 0.071 0.000 0.759 89 E CB 3.172 32.907 29.700 0.058 0.000 1.148 89 E HN 0.663 nan 8.360 nan 0.000 0.412 90 L N 2.216 123.502 121.223 0.105 0.000 2.343 90 L HA 0.383 4.723 4.340 0.000 0.000 0.278 90 L C -0.989 175.963 176.870 0.137 0.000 0.996 90 L CA -0.087 54.810 54.840 0.096 0.000 0.831 90 L CB 1.849 43.944 42.059 0.060 0.000 1.232 90 L HN 0.375 nan 8.230 nan 0.000 0.413 91 T N 6.753 121.362 114.554 0.092 0.000 2.749 91 T HA 0.619 4.969 4.350 0.000 0.000 0.287 91 T C -0.107 174.645 174.700 0.087 0.000 0.970 91 T CA -0.023 62.130 62.100 0.088 0.000 0.980 91 T CB 0.421 69.325 68.868 0.060 0.000 0.924 91 T HN 0.419 nan 8.240 nan 0.000 0.456 92 I N 6.087 126.719 120.570 0.104 0.000 2.436 92 I HA 0.361 4.531 4.170 0.000 0.000 0.289 92 I C -2.138 174.021 176.117 0.069 0.000 1.010 92 I CA -2.837 58.518 61.300 0.092 0.000 1.098 92 I CB 2.423 40.496 38.000 0.121 0.000 1.266 92 I HN 0.331 nan 8.210 nan 0.000 0.434 93 P HA 0.105 nan 4.420 nan 0.000 0.271 93 P C 0.957 178.250 177.300 -0.011 0.000 1.218 93 P CA -0.141 63.013 63.100 0.090 0.000 0.780 93 P CB 0.974 32.807 31.700 0.223 0.000 0.901 94 I N -2.231 118.208 120.570 -0.219 0.000 2.850 94 I HA -0.169 4.001 4.170 0.000 0.000 0.266 94 I C 1.021 176.896 176.117 -0.404 0.000 1.257 94 I CA 1.301 62.385 61.300 -0.359 0.000 1.465 94 I CB -0.963 36.732 38.000 -0.508 0.000 1.091 94 I HN -0.002 nan 8.210 nan 0.000 0.467 95 F N 2.341 122.301 119.950 0.017 0.000 2.780 95 F HA 0.377 4.904 4.527 -0.000 0.000 0.299 95 F C 1.853 177.662 175.800 0.015 0.000 1.146 95 F CA -0.019 57.990 58.000 0.014 0.000 1.428 95 F CB -0.569 38.437 39.000 0.011 0.000 1.115 95 F HN 0.015 nan 8.300 nan 0.000 0.583 96 A N 1.101 124.003 122.820 0.137 0.000 2.492 96 A HA 0.397 4.717 4.320 0.000 0.000 0.254 96 A C 0.795 178.415 177.584 0.060 0.000 1.091 96 A CA -0.047 52.046 52.037 0.093 0.000 0.768 96 A CB -0.365 18.679 19.000 0.072 0.000 1.028 96 A HN 0.301 nan 8.150 nan 0.000 0.498 97 T N 0.712 115.300 114.554 0.055 0.000 2.810 97 T HA 0.189 4.539 4.350 0.000 0.000 0.277 97 T C 1.041 175.757 174.700 0.027 0.000 0.973 97 T CA -0.320 61.803 62.100 0.039 0.000 0.949 97 T CB 0.351 69.241 68.868 0.037 0.000 1.075 97 T HN 0.504 nan 8.240 nan 0.000 0.537 98 N N 0.788 119.501 118.700 0.020 0.000 2.166 98 N HA -0.107 4.633 4.740 0.000 0.000 0.186 98 N C 2.238 177.752 175.510 0.006 0.000 1.019 98 N CA 1.628 54.686 53.050 0.013 0.000 0.856 98 N CB -0.736 37.757 38.487 0.010 0.000 0.993 98 N HN 0.814 nan 8.380 nan 0.000 0.426 99 S N 0.202 115.908 115.700 0.009 0.000 2.402 99 S HA -0.049 4.421 4.470 0.000 0.000 0.229 99 S C 1.379 175.982 174.600 0.004 0.000 1.021 99 S CA 0.816 59.019 58.200 0.004 0.000 0.974 99 S CB -0.092 63.111 63.200 0.006 0.000 0.800 99 S HN 0.095 nan 8.310 nan 0.000 0.484 100 D N 1.221 121.629 120.400 0.013 0.000 2.144 100 D HA 0.012 4.652 4.640 0.000 0.000 0.200 100 D C 1.930 178.233 176.300 0.005 0.000 0.978 100 D CA 0.940 54.949 54.000 0.015 0.000 0.833 100 D CB -0.567 40.252 40.800 0.032 0.000 0.961 100 D HN 0.454 nan 8.370 nan 0.000 0.470 101 C N 0.558 119.859 119.300 0.002 0.000 2.450 101 C HA -0.011 4.449 4.460 0.000 0.000 0.279 101 C C 2.560 177.529 174.990 -0.035 0.000 1.335 101 C CA 0.114 59.122 59.018 -0.016 0.000 1.749 101 C CB -0.646 27.086 27.740 -0.013 0.000 1.963 101 C HN 0.374 nan 8.230 nan 0.000 0.501 102 E N 0.372 120.556 120.200 -0.026 0.000 2.153 102 E HA -0.185 4.165 4.350 0.000 0.000 0.194 102 E C 1.936 178.517 176.600 -0.032 0.000 0.988 102 E CA 0.750 57.131 56.400 -0.032 0.000 0.811 102 E CB -0.119 29.568 29.700 -0.022 0.000 0.746 102 E HN 0.408 nan 8.360 nan 0.000 0.466 103 L N 0.559 121.769 121.223 -0.022 0.000 2.093 103 L HA -0.126 4.214 4.340 0.000 0.000 0.208 103 L C 1.859 178.714 176.870 -0.025 0.000 1.085 103 L CA 1.438 56.267 54.840 -0.019 0.000 0.755 103 L CB -0.175 41.878 42.059 -0.009 0.000 0.904 103 L HN 0.185 nan 8.230 nan 0.000 0.435 104 I N -2.150 118.402 120.570 -0.031 0.000 2.252 104 I HA -0.251 3.919 4.170 0.000 0.000 0.245 104 I C 2.285 178.368 176.117 -0.056 0.000 1.102 104 I CA 0.802 62.078 61.300 -0.040 0.000 1.385 104 I CB -0.367 37.605 38.000 -0.047 0.000 1.064 104 I HN 0.002 nan 8.210 nan 0.000 0.414 105 V N 1.077 120.950 119.914 -0.069 0.000 2.343 105 V HA -0.288 3.832 4.120 0.000 0.000 0.247 105 V C 2.420 178.477 176.094 -0.061 0.000 1.051 105 V CA 1.863 64.115 62.300 -0.081 0.000 1.036 105 V CB -0.687 31.082 31.823 -0.090 0.000 0.654 105 V HN 0.388 nan 8.190 nan 0.000 0.451 106 K N 0.152 120.523 120.400 -0.047 0.000 2.097 106 K HA -0.113 4.207 4.320 0.000 0.000 0.206 106 K C 2.289 178.869 176.600 -0.033 0.000 1.049 106 K CA 1.384 57.649 56.287 -0.038 0.000 0.933 106 K CB -0.389 32.094 32.500 -0.029 0.000 0.717 106 K HN 0.487 nan 8.250 nan 0.000 0.442 107 A N 1.317 124.118 122.820 -0.032 0.000 1.902 107 A HA -0.150 4.170 4.320 0.000 0.000 0.217 107 A C 2.106 179.673 177.584 -0.028 0.000 1.181 107 A CA 1.430 53.451 52.037 -0.026 0.000 0.623 107 A CB -0.416 18.570 19.000 -0.022 0.000 0.818 107 A HN 0.178 nan 8.150 nan 0.000 0.443 108 M N -0.984 118.594 119.600 -0.037 0.000 2.229 108 M HA -0.179 4.301 4.480 0.000 0.000 0.264 108 M C 2.326 178.604 176.300 -0.037 0.000 1.063 108 M CA 1.366 56.643 55.300 -0.038 0.000 1.114 108 M CB -0.401 32.167 32.600 -0.053 0.000 1.387 108 M HN 0.506 nan 8.290 nan 0.000 0.420 109 Q N -0.166 119.610 119.800 -0.040 0.000 2.083 109 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 109 Q C 2.271 178.255 176.000 -0.027 0.000 0.969 109 Q CA 1.328 57.109 55.803 -0.037 0.000 0.838 109 Q CB -0.290 28.424 28.738 -0.041 0.000 0.900 109 Q HN 0.649 nan 8.270 nan 0.000 0.436 110 G N 1.077 109.862 108.800 -0.025 0.000 2.422 110 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 110 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 110 G C 1.405 176.294 174.900 -0.018 0.000 1.140 110 G CA 0.353 45.441 45.100 -0.021 0.000 0.775 110 G HN 0.223 nan 8.290 nan 0.000 0.545 111 L N 0.129 121.341 121.223 -0.019 0.000 2.046 111 L HA 0.109 4.449 4.340 0.000 0.000 0.208 111 L C 2.198 179.061 176.870 -0.013 0.000 1.077 111 L CA 1.523 56.354 54.840 -0.015 0.000 0.747 111 L CB -0.115 41.935 42.059 -0.014 0.000 0.896 111 L HN 0.182 nan 8.230 nan 0.000 0.432 112 L N -0.750 120.464 121.223 -0.014 0.000 2.628 112 L HA 0.121 4.461 4.340 0.000 0.000 0.229 112 L C 0.820 177.684 176.870 -0.010 0.000 1.137 112 L CA -0.230 54.604 54.840 -0.010 0.000 0.909 112 L CB -0.369 41.685 42.059 -0.009 0.000 1.137 112 L HN 0.102 nan 8.230 nan 0.000 0.470 113 K N 1.316 121.708 120.400 -0.013 0.000 2.448 113 K HA -0.007 4.313 4.320 0.000 0.000 0.278 113 K C -0.223 176.371 176.600 -0.010 0.000 1.009 113 K CA -0.454 55.826 56.287 -0.012 0.000 0.995 113 K CB 0.553 33.044 32.500 -0.014 0.000 0.917 113 K HN -0.058 nan 8.250 nan 0.000 0.481 114 D N 2.746 123.141 120.400 -0.008 0.000 2.583 114 D HA -0.007 4.633 4.640 0.000 0.000 0.232 114 D C 1.122 177.416 176.300 -0.009 0.000 1.128 114 D CA 1.905 55.901 54.000 -0.007 0.000 0.859 114 D CB 0.778 41.575 40.800 -0.005 0.000 1.169 114 D HN 0.865 nan 8.370 nan 0.000 0.481 115 G N 2.638 111.431 108.800 -0.010 0.000 2.258 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 115 G C 0.579 175.467 174.900 -0.020 0.000 1.006 115 G CA -0.248 44.844 45.100 -0.014 0.000 0.620 115 G HN 0.520 nan 8.290 nan 0.000 0.511 116 N N 1.679 120.368 118.700 -0.019 0.000 2.467 116 N HA 0.420 5.160 4.740 0.000 0.000 0.262 116 N C -0.963 174.530 175.510 -0.028 0.000 1.234 116 N CA -1.197 51.839 53.050 -0.023 0.000 0.952 116 N CB 0.858 39.334 38.487 -0.019 0.000 1.158 116 N HN 0.023 nan 8.380 nan 0.000 0.463 117 P HA -0.203 nan 4.420 nan 0.000 0.214 117 P C 1.384 178.664 177.300 -0.035 0.000 1.164 117 P CA 1.497 64.568 63.100 -0.047 0.000 0.942 117 P CB 0.186 31.858 31.700 -0.048 0.000 0.791 118 I N -0.370 120.187 120.570 -0.022 0.000 2.127 118 I HA -0.171 3.999 4.170 0.000 0.000 0.241 118 I C -0.396 175.719 176.117 -0.004 0.000 1.075 118 I CA 2.032 63.326 61.300 -0.010 0.000 1.334 118 I CB -2.114 35.883 38.000 -0.005 0.000 1.040 118 I HN 0.117 nan 8.210 nan 0.000 0.405 119 P HA -0.090 nan 4.420 nan 0.000 0.220 119 P C 1.579 178.881 177.300 0.003 0.000 1.148 119 P CA 1.407 64.508 63.100 0.003 0.000 0.803 119 P CB 0.015 31.715 31.700 0.001 0.000 0.782 120 S N 0.386 116.082 115.700 -0.006 0.000 2.368 120 S HA -0.050 4.420 4.470 0.000 0.000 0.224 120 S C 2.249 176.850 174.600 0.002 0.000 1.029 120 S CA 1.307 59.502 58.200 -0.007 0.000 0.988 120 S CB -0.899 62.286 63.200 -0.025 0.000 0.838 120 S HN 0.202 nan 8.310 nan 0.000 0.462 121 A N 1.722 124.541 122.820 -0.001 0.000 1.855 121 A HA -0.022 4.298 4.320 0.000 0.000 0.215 121 A C 2.073 179.674 177.584 0.029 0.000 1.191 121 A CA 1.180 53.229 52.037 0.020 0.000 0.613 121 A CB -0.811 18.199 19.000 0.018 0.000 0.829 121 A HN 0.453 nan 8.150 nan 0.000 0.442 122 I N -0.033 120.551 120.570 0.022 0.000 2.151 122 I HA -0.338 3.832 4.170 0.000 0.000 0.243 122 I C 2.885 179.018 176.117 0.026 0.000 1.080 122 I CA 1.358 62.672 61.300 0.024 0.000 1.339 122 I CB -0.373 37.641 38.000 0.023 0.000 1.039 122 I HN 0.362 nan 8.210 nan 0.000 0.409 123 A N 0.301 123.136 122.820 0.025 0.000 2.067 123 A HA 0.069 4.389 4.320 0.000 0.000 0.219 123 A C 2.197 179.799 177.584 0.029 0.000 1.158 123 A CA 1.529 53.582 52.037 0.028 0.000 0.661 123 A CB -0.482 18.533 19.000 0.024 0.000 0.801 123 A HN 0.458 nan 8.150 nan 0.000 0.452 124 A N -1.318 121.521 122.820 0.031 0.000 2.387 124 A HA 0.309 4.629 4.320 0.000 0.000 0.234 124 A C 0.708 178.314 177.584 0.038 0.000 1.253 124 A CA 0.170 52.230 52.037 0.037 0.000 0.894 124 A CB -0.305 18.725 19.000 0.049 0.000 0.963 124 A HN 0.402 nan 8.150 nan 0.000 0.508 125 N N 0.333 119.051 118.700 0.029 0.000 2.735 125 N HA -0.153 4.587 4.740 0.000 0.000 0.248 125 N C 0.055 175.583 175.510 0.030 0.000 1.083 125 N CA 1.198 54.259 53.050 0.019 0.000 0.703 125 N CB -1.248 37.243 38.487 0.007 0.000 1.005 125 N HN 0.865 nan 8.380 nan 0.000 0.550 126 S N -2.490 113.243 115.700 0.054 0.000 2.811 126 S HA 0.891 5.361 4.470 0.000 0.000 0.311 126 S C 0.522 175.179 174.600 0.096 0.000 1.152 126 S CA -0.109 58.142 58.200 0.084 0.000 0.864 126 S CB 2.384 65.679 63.200 0.159 0.000 1.226 126 S HN 0.206 nan 8.310 nan 0.000 0.541 127 G N -0.378 108.506 108.800 0.139 0.000 2.671 127 G HA2 0.604 4.564 3.960 0.000 0.000 0.275 127 G HA3 0.604 4.564 3.960 0.000 0.000 0.275 127 G C -0.781 174.233 174.900 0.190 0.000 1.368 127 G CA -0.894 44.285 45.100 0.131 0.000 1.044 127 G HN 0.617 nan 8.290 nan 0.000 0.543 128 I N 0.742 121.392 120.570 0.134 0.000 2.353 128 I HA 0.464 4.634 4.170 0.000 0.000 0.293 128 I C -0.391 175.816 176.117 0.150 0.000 0.992 128 I CA -0.464 60.872 61.300 0.059 0.000 1.268 128 I CB 0.441 38.448 38.000 0.011 0.000 1.387 128 I HN 0.672 nan 8.210 nan 0.000 0.478 129 Y N 0.000 120.300 120.300 -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 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758