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 2oxg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKXXXX XXIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAV 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 0.000 177.639 177.584 0.091 0.000 1.274 1 A CA 0.000 52.132 52.037 0.158 0.000 0.836 1 A CB 0.000 19.056 19.000 0.093 0.000 0.831 2 D N 1.462 121.862 120.400 0.001 0.000 2.372 2 D HA 0.388 5.028 4.640 0.000 0.000 0.243 2 D C -0.360 175.886 176.300 -0.090 0.000 1.121 2 D CA 0.974 54.957 54.000 -0.029 0.000 0.898 2 D CB 0.474 41.252 40.800 -0.037 0.000 1.202 2 D HN 0.512 nan 8.370 nan 0.000 0.428 3 D N -0.129 120.218 120.400 -0.087 0.000 2.708 3 D HA -0.183 4.457 4.640 0.000 0.000 0.236 3 D C -0.417 175.763 176.300 -0.200 0.000 1.146 3 D CA 0.697 54.624 54.000 -0.122 0.000 0.662 3 D CB -1.268 39.469 40.800 -0.104 0.000 1.059 3 D HN 0.433 nan 8.370 nan 0.000 0.428 4 A N 0.136 122.782 122.820 -0.291 0.000 2.922 4 A HA 0.495 4.815 4.320 0.000 0.000 0.298 4 A C 0.950 178.267 177.584 -0.445 0.000 1.588 4 A CA 0.157 51.891 52.037 -0.506 0.000 1.288 4 A CB -0.049 18.276 19.000 -1.124 0.000 1.130 4 A HN 0.364 nan 8.150 nan 0.000 0.557 5 K N 4.295 124.504 120.400 -0.319 0.000 2.267 5 K HA 0.606 4.926 4.320 0.000 0.000 0.282 5 K C -2.796 173.617 176.600 -0.312 0.000 1.078 5 K CA -1.941 54.198 56.287 -0.247 0.000 0.903 5 K CB -0.053 32.349 32.500 -0.165 0.000 1.111 5 K HN 0.608 nan 8.250 nan 0.000 0.475 6 P HA 0.515 nan 4.420 nan 0.000 0.277 6 P C -0.419 176.773 177.300 -0.179 0.000 1.240 6 P CA -0.271 62.602 63.100 -0.378 0.000 0.798 6 P CB 1.132 32.640 31.700 -0.320 0.000 0.979 7 R N 1.034 121.450 120.500 -0.140 0.000 2.510 7 R HA 0.612 4.952 4.340 0.000 0.000 0.294 7 R C -0.719 175.527 176.300 -0.090 0.000 1.056 7 R CA -0.737 55.310 56.100 -0.088 0.000 0.918 7 R CB 0.689 30.945 30.300 -0.074 0.000 1.187 7 R HN 0.568 nan 8.270 nan 0.000 0.437 8 V N -0.825 119.004 119.914 -0.142 0.000 2.715 8 V HA 0.859 4.979 4.120 0.000 0.000 0.310 8 V C -0.658 175.342 176.094 -0.155 0.000 1.054 8 V CA -1.392 60.754 62.300 -0.256 0.000 0.928 8 V CB 2.356 33.777 31.823 -0.670 0.000 1.007 8 V HN 0.647 nan 8.190 nan 0.000 0.437 9 K N 3.114 123.426 120.400 -0.147 0.000 2.502 9 K HA 0.808 5.128 4.320 0.000 0.000 0.254 9 K C -1.429 175.100 176.600 -0.118 0.000 0.947 9 K CA -0.395 55.837 56.287 -0.092 0.000 0.834 9 K CB 1.970 34.438 32.500 -0.053 0.000 1.112 9 K HN 0.778 nan 8.250 nan 0.000 0.427 10 V N 2.899 122.763 119.914 -0.084 0.000 3.012 10 V HA 0.363 4.483 4.120 0.000 0.000 0.307 10 V C -2.479 173.610 176.094 -0.008 0.000 1.166 10 V CA -1.988 60.253 62.300 -0.098 0.000 0.974 10 V CB 2.153 33.860 31.823 -0.193 0.000 1.040 10 V HN 0.544 nan 8.190 nan 0.000 0.428 11 P HA 0.168 nan 4.420 nan 0.000 0.268 11 P C 0.817 178.170 177.300 0.089 0.000 1.205 11 P CA -0.040 63.089 63.100 0.049 0.000 0.771 11 P CB 0.627 32.359 31.700 0.054 0.000 0.858 12 S N 0.071 115.816 115.700 0.075 0.000 2.481 12 S HA 0.021 4.491 4.470 0.000 0.000 0.231 12 S C 0.684 175.336 174.600 0.088 0.000 0.996 12 S CA 0.421 58.673 58.200 0.087 0.000 0.942 12 S CB -0.538 62.700 63.200 0.063 0.000 0.768 12 S HN 0.593 nan 8.310 nan 0.000 0.520 13 S N -0.211 115.535 115.700 0.077 0.000 2.588 13 S HA 0.885 5.355 4.470 0.000 0.000 0.275 13 S C -0.921 173.720 174.600 0.068 0.000 1.130 13 S CA -0.493 57.747 58.200 0.068 0.000 0.855 13 S CB 1.764 64.992 63.200 0.047 0.000 1.116 13 S HN 0.935 nan 8.310 nan 0.000 0.472 14 A N 0.239 123.096 122.820 0.061 0.000 2.594 14 A HA 0.906 5.226 4.320 0.000 0.000 0.295 14 A C -0.287 177.320 177.584 0.039 0.000 1.071 14 A CA -0.544 51.527 52.037 0.056 0.000 0.685 14 A CB 0.716 19.763 19.000 0.077 0.000 1.285 14 A HN 1.635 nan 8.150 nan 0.000 0.405 15 K N 0.486 120.906 120.400 0.033 0.000 2.355 15 K HA 0.656 4.976 4.320 0.000 0.000 0.270 15 K C 0.549 177.162 176.600 0.022 0.000 1.003 15 K CA 0.127 56.428 56.287 0.024 0.000 0.957 15 K CB 0.102 32.615 32.500 0.021 0.000 0.939 15 K HN 2.355 nan 8.250 nan 0.000 0.482 16 A N 0.978 123.807 122.820 0.014 0.000 2.526 16 A HA 0.480 4.800 4.320 0.000 0.000 0.267 16 A C 1.641 179.232 177.584 0.011 0.000 1.095 16 A CA 0.987 53.029 52.037 0.008 0.000 0.775 16 A CB -1.278 17.724 19.000 0.003 0.000 1.036 16 A HN 2.446 nan 8.150 nan 0.000 0.510 17 G N 1.499 110.307 108.800 0.013 0.000 2.179 17 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 17 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 17 G C 0.146 175.062 174.900 0.026 0.000 0.990 17 G CA 0.248 45.357 45.100 0.016 0.000 0.646 17 G HN 1.027 nan 8.290 nan 0.000 0.517 18 E N 1.015 121.235 120.200 0.032 0.000 2.383 18 E HA 0.463 4.813 4.350 0.000 0.000 0.264 18 E C -0.103 176.530 176.600 0.055 0.000 1.050 18 E CA 0.058 56.482 56.400 0.040 0.000 0.896 18 E CB 0.410 30.135 29.700 0.042 0.000 0.982 18 E HN 0.093 nan 8.360 nan 0.000 0.424 19 T N 3.276 117.862 114.554 0.053 0.000 2.817 19 T HA 0.330 4.680 4.350 0.000 0.000 0.293 19 T C -0.549 174.190 174.700 0.065 0.000 0.964 19 T CA -0.621 61.518 62.100 0.064 0.000 1.085 19 T CB 0.777 69.676 68.868 0.053 0.000 0.921 19 T HN 0.382 nan 8.240 nan 0.000 0.502 20 V N 1.382 121.346 119.914 0.084 0.000 2.680 20 V HA 0.686 4.806 4.120 0.000 0.000 0.309 20 V C 0.088 176.189 176.094 0.011 0.000 1.052 20 V CA -0.865 61.471 62.300 0.059 0.000 0.908 20 V CB 1.738 33.618 31.823 0.095 0.000 1.001 20 V HN 0.739 nan 8.190 nan 0.000 0.431 21 T N 3.994 118.528 114.554 -0.032 0.000 2.832 21 T HA 0.550 4.900 4.350 0.000 0.000 0.296 21 T C -0.113 174.466 174.700 -0.202 0.000 0.968 21 T CA -0.056 61.986 62.100 -0.098 0.000 1.107 21 T CB 1.130 69.961 68.868 -0.063 0.000 0.916 21 T HN 0.724 nan 8.240 nan 0.000 0.517 22 V N 4.864 124.538 119.914 -0.400 0.000 2.459 22 V HA 0.479 4.599 4.120 0.000 0.000 0.295 22 V C -0.077 175.655 176.094 -0.603 0.000 1.029 22 V CA -0.853 61.116 62.300 -0.552 0.000 0.874 22 V CB 1.700 33.035 31.823 -0.813 0.000 0.985 22 V HN 0.748 nan 8.190 nan 0.000 0.438 23 K N 3.147 123.334 120.400 -0.356 0.000 2.345 23 K HA 0.858 5.178 4.320 0.000 0.000 0.255 23 K C -0.824 175.633 176.600 -0.238 0.000 0.934 23 K CA -0.500 55.606 56.287 -0.302 0.000 0.801 23 K CB 2.466 34.920 32.500 -0.076 0.000 1.137 23 K HN 0.800 nan 8.250 nan 0.000 0.424 24 A N 3.216 125.881 122.820 -0.260 0.000 2.375 24 A HA 0.623 4.943 4.320 0.000 0.000 0.295 24 A C -1.741 175.831 177.584 -0.020 0.000 1.066 24 A CA -0.640 51.356 52.037 -0.068 0.000 0.722 24 A CB 0.870 19.962 19.000 0.153 0.000 1.206 24 A HN 0.595 nan 8.150 nan 0.000 0.435 25 L N 2.774 124.045 121.223 0.081 0.000 2.370 25 L HA 0.915 5.255 4.340 0.000 0.000 0.266 25 L C -1.127 175.673 176.870 -0.116 0.000 1.002 25 L CA -0.620 54.246 54.840 0.043 0.000 0.818 25 L CB 1.694 43.795 42.059 0.071 0.000 1.325 25 L HN 0.730 nan 8.230 nan 0.000 0.418 26 I N 1.912 122.340 120.570 -0.236 0.000 2.802 26 I HA 0.518 4.688 4.170 0.000 0.000 0.298 26 I C -0.706 175.242 176.117 -0.282 0.000 1.176 26 I CA -0.380 60.631 61.300 -0.482 0.000 1.025 26 I CB 2.470 39.823 38.000 -1.077 0.000 1.243 26 I HN 0.804 nan 8.210 nan 0.000 0.424 27 S N 5.838 121.375 115.700 -0.272 0.000 2.499 27 S HA 0.482 4.952 4.470 0.000 0.000 0.275 27 S C -0.558 173.972 174.600 -0.117 0.000 1.257 27 S CA -0.175 57.924 58.200 -0.169 0.000 1.050 27 S CB 0.496 63.598 63.200 -0.164 0.000 0.937 27 S HN 0.737 nan 8.310 nan 0.000 0.490 28 H N 1.554 120.531 119.070 -0.156 0.000 3.140 28 H HA 0.234 4.790 4.556 0.000 0.000 0.336 28 H C -0.128 175.168 175.328 -0.053 0.000 1.142 28 H CA -0.566 55.417 56.048 -0.109 0.000 1.308 28 H CB 1.490 31.199 29.762 -0.089 0.000 1.970 28 H HN 0.708 nan 8.280 nan 0.000 0.521 29 K N 3.423 123.699 120.400 -0.206 0.000 2.148 29 K HA 0.007 4.327 4.320 0.000 0.000 0.204 29 K C 0.585 177.248 176.600 0.106 0.000 1.050 29 K CA 0.770 57.022 56.287 -0.059 0.000 0.942 29 K CB 0.094 32.518 32.500 -0.127 0.000 0.724 29 K HN 0.492 nan 8.250 nan 0.000 0.446 30 M N 1.251 121.069 119.600 0.364 0.000 2.206 30 M HA -0.176 4.304 4.480 0.000 0.000 0.197 30 M C -0.418 175.973 176.300 0.152 0.000 0.375 30 M CA 0.526 55.999 55.300 0.289 0.000 0.410 30 M CB -2.335 30.375 32.600 0.183 0.000 1.204 30 M HN 0.141 nan 8.290 nan 0.000 0.932 31 E N 1.089 121.368 120.200 0.130 0.000 2.493 31 E HA 0.129 4.479 4.350 0.000 0.000 0.255 31 E C 1.167 177.815 176.600 0.080 0.000 0.999 31 E CA 0.897 57.344 56.400 0.078 0.000 0.934 31 E CB 0.728 30.465 29.700 0.062 0.000 0.940 31 E HN 0.441 nan 8.360 nan 0.000 0.473 32 S N 3.403 119.139 115.700 0.060 0.000 2.436 32 S HA 0.086 4.556 4.470 0.000 0.000 0.228 32 S C 1.639 176.269 174.600 0.050 0.000 1.014 32 S CA 0.387 58.621 58.200 0.057 0.000 0.950 32 S CB -0.129 63.099 63.200 0.046 0.000 0.784 32 S HN 1.066 nan 8.310 nan 0.000 0.504 33 G N 0.511 109.337 108.800 0.043 0.000 2.175 33 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 33 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 33 G C 0.777 175.695 174.900 0.029 0.000 0.982 33 G CA 0.377 45.498 45.100 0.036 0.000 0.641 33 G HN 0.469 nan 8.290 nan 0.000 0.527 34 Q N -0.794 119.023 119.800 0.028 0.000 2.317 34 Q HA 0.285 4.625 4.340 0.000 0.000 0.220 34 Q C 1.618 177.629 176.000 0.019 0.000 0.873 34 Q CA 0.967 56.784 55.803 0.022 0.000 0.936 34 Q CB 0.288 29.040 28.738 0.023 0.000 1.105 34 Q HN 0.919 nan 8.270 nan 0.000 0.520 35 R N 1.660 122.172 120.500 0.019 0.000 2.539 35 R HA 0.584 4.924 4.340 0.000 0.000 0.275 35 R C 0.257 176.565 176.300 0.013 0.000 1.077 35 R CA 0.506 56.615 56.100 0.014 0.000 1.097 35 R CB -0.492 29.817 30.300 0.014 0.000 1.018 35 R HN 0.245 nan 8.270 nan 0.000 0.483 44 P HA 0.129 nan 4.420 nan 0.000 0.269 44 P C -0.468 176.857 177.300 0.043 0.000 1.209 44 P CA -0.357 62.763 63.100 0.033 0.000 0.776 44 P CB 0.550 32.269 31.700 0.032 0.000 0.876 45 R N 1.760 122.288 120.500 0.047 0.000 2.585 45 R HA 0.240 4.580 4.340 0.000 0.000 0.275 45 R C -0.543 175.804 176.300 0.078 0.000 1.018 45 R CA 0.592 56.729 56.100 0.062 0.000 1.072 45 R CB -0.140 30.195 30.300 0.058 0.000 0.953 45 R HN 0.404 nan 8.270 nan 0.000 0.419 46 S N 6.160 121.923 115.700 0.106 0.000 2.446 46 S HA 0.334 4.804 4.470 0.000 0.000 0.230 46 S C -0.696 174.043 174.600 0.232 0.000 1.051 46 S CA -0.873 57.415 58.200 0.146 0.000 1.113 46 S CB 0.108 63.387 63.200 0.132 0.000 1.184 46 S HN 0.607 nan 8.310 nan 0.000 0.435 47 I N 0.850 121.531 120.570 0.185 0.000 3.108 47 I HA 0.684 4.854 4.170 0.000 0.000 0.312 47 I C -0.586 175.532 176.117 0.002 0.000 1.095 47 I CA -1.549 59.833 61.300 0.136 0.000 1.000 47 I CB 1.558 39.621 38.000 0.105 0.000 1.229 47 I HN 0.367 nan 8.210 nan 0.000 0.454 48 I N 3.139 123.575 120.570 -0.223 0.000 2.517 48 I HA 0.038 4.208 4.170 0.000 0.000 0.285 48 I C 0.499 176.696 176.117 0.133 0.000 1.106 48 I CA 0.196 61.487 61.300 -0.016 0.000 1.402 48 I CB 0.446 38.459 38.000 0.022 0.000 1.399 48 I HN 0.771 nan 8.210 nan 0.000 0.535 49 N N 6.175 124.976 118.700 0.168 0.000 2.254 49 N HA 0.099 4.839 4.740 0.000 0.000 0.190 49 N C 0.247 175.839 175.510 0.137 0.000 1.107 49 N CA -0.291 52.841 53.050 0.136 0.000 0.869 49 N CB 0.552 39.094 38.487 0.093 0.000 0.983 49 N HN 0.548 nan 8.380 nan 0.000 0.487 50 R N -0.633 120.000 120.500 0.222 0.000 2.594 50 R HA 0.368 4.708 4.340 0.000 0.000 0.265 50 R C -2.233 174.260 176.300 0.320 0.000 1.070 50 R CA -0.777 55.433 56.100 0.183 0.000 0.909 50 R CB 0.977 31.309 30.300 0.053 0.000 1.243 50 R HN 0.076 nan 8.270 nan 0.000 0.455 51 F N 2.835 122.748 119.950 -0.061 0.000 2.547 51 F HA 0.579 5.106 4.527 0.000 0.000 0.316 51 F C -1.177 174.435 175.800 -0.314 0.000 1.121 51 F CA -0.211 57.639 58.000 -0.249 0.000 0.911 51 F CB 2.192 40.940 39.000 -0.420 0.000 1.179 51 F HN 0.541 nan 8.300 nan 0.000 0.443 52 T N 2.579 116.424 114.554 -1.182 0.000 2.907 52 T HA 0.625 4.975 4.350 0.000 0.000 0.292 52 T C -1.384 172.514 174.700 -1.337 0.000 1.043 52 T CA -0.855 60.616 62.100 -1.047 0.000 1.003 52 T CB 1.179 69.774 68.868 -0.455 0.000 1.084 52 T HN 0.929 nan 8.240 nan 0.000 0.483 53 C N 2.388 121.110 119.300 -0.963 0.000 2.482 53 C HA 0.733 5.193 4.460 0.000 0.000 0.317 53 C C -0.744 173.998 174.990 -0.413 0.000 1.197 53 C CA -0.236 58.365 59.018 -0.696 0.000 1.432 53 C CB 0.221 27.695 27.740 -0.443 0.000 2.062 53 C HN 1.050 nan 8.230 nan 0.000 0.471 54 E N 3.004 123.006 120.200 -0.330 0.000 2.256 54 E HA 0.609 4.959 4.350 0.000 0.000 0.267 54 E C -1.576 174.913 176.600 -0.185 0.000 0.892 54 E CA -0.784 55.489 56.400 -0.212 0.000 0.775 54 E CB 2.359 31.944 29.700 -0.191 0.000 1.207 54 E HN 0.557 nan 8.360 nan 0.000 0.420 55 L N 3.128 124.226 121.223 -0.209 0.000 2.349 55 L HA 0.393 4.733 4.340 0.000 0.000 0.278 55 L C -0.851 175.854 176.870 -0.274 0.000 0.996 55 L CA -0.383 54.220 54.840 -0.395 0.000 0.825 55 L CB 0.872 42.621 42.059 -0.516 0.000 1.243 55 L HN 0.466 nan 8.230 nan 0.000 0.412 56 N N 4.284 122.831 118.700 -0.255 0.000 2.714 56 N HA -0.217 4.523 4.740 0.000 0.000 0.252 56 N C 0.993 176.428 175.510 -0.125 0.000 1.014 56 N CA 1.330 54.281 53.050 -0.165 0.000 0.735 56 N CB -1.315 37.079 38.487 -0.155 0.000 0.924 56 N HN 1.280 nan 8.380 nan 0.000 0.540 57 G N -2.900 105.827 108.800 -0.122 0.000 2.168 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 57 G C 0.002 174.842 174.900 -0.099 0.000 0.977 57 G CA 0.486 45.527 45.100 -0.099 0.000 0.659 57 G HN 0.543 nan 8.290 nan 0.000 0.533 58 V N 1.184 121.031 119.914 -0.112 0.000 2.459 58 V HA 0.406 4.526 4.120 0.000 0.000 0.295 58 V C 0.662 176.688 176.094 -0.113 0.000 1.029 58 V CA -1.196 61.044 62.300 -0.100 0.000 0.874 58 V CB 1.788 33.559 31.823 -0.087 0.000 0.985 58 V HN 0.418 nan 8.190 nan 0.000 0.438 59 N N 2.924 121.556 118.700 -0.114 0.000 2.483 59 N HA 0.093 4.833 4.740 0.000 0.000 0.264 59 N C 0.541 175.977 175.510 -0.123 0.000 1.197 59 N CA 0.015 52.980 53.050 -0.142 0.000 0.927 59 N CB 1.786 40.184 38.487 -0.149 0.000 1.065 59 N HN 0.424 nan 8.380 nan 0.000 0.461 60 V N 3.554 123.380 119.914 -0.145 0.000 2.391 60 V HA 0.022 4.142 4.120 0.000 0.000 0.237 60 V C 0.563 176.525 176.094 -0.220 0.000 1.046 60 V CA 0.890 63.131 62.300 -0.098 0.000 1.053 60 V CB 0.002 31.848 31.823 0.039 0.000 0.704 60 V HN 0.703 nan 8.190 nan 0.000 0.475 61 V N -1.929 117.735 119.914 -0.417 0.000 3.007 61 V HA 0.797 4.917 4.120 0.000 0.000 0.311 61 V C -1.871 173.947 176.094 -0.459 0.000 1.120 61 V CA -0.735 61.286 62.300 -0.465 0.000 0.980 61 V CB 2.328 33.729 31.823 -0.704 0.000 1.033 61 V HN 0.275 nan 8.190 nan 0.000 0.429 62 D N 1.789 121.984 120.400 -0.342 0.000 2.575 62 D HA 0.559 5.199 4.640 0.000 0.000 0.250 62 D C -1.335 174.818 176.300 -0.244 0.000 1.279 62 D CA -0.110 53.707 54.000 -0.305 0.000 0.925 62 D CB 1.985 42.650 40.800 -0.226 0.000 1.261 62 D HN 0.590 nan 8.370 nan 0.000 0.567 63 V N 2.564 122.325 119.914 -0.254 0.000 2.384 63 V HA 0.725 4.845 4.120 0.000 0.000 0.287 63 V C 0.538 176.554 176.094 -0.130 0.000 1.020 63 V CA -1.016 61.149 62.300 -0.225 0.000 0.850 63 V CB 1.231 32.786 31.823 -0.447 0.000 0.987 63 V HN 0.717 nan 8.190 nan 0.000 0.436 64 A N 6.693 129.466 122.820 -0.077 0.000 2.320 64 A HA 0.784 5.104 4.320 0.000 0.000 0.287 64 A C -0.424 177.174 177.584 0.024 0.000 1.181 64 A CA -0.200 51.821 52.037 -0.027 0.000 0.831 64 A CB 0.020 19.003 19.000 -0.029 0.000 1.102 64 A HN 0.794 nan 8.150 nan 0.000 0.513 65 I N 2.511 123.122 120.570 0.068 0.000 2.406 65 I HA 0.313 4.483 4.170 0.000 0.000 0.290 65 I C -0.698 175.484 176.117 0.107 0.000 0.999 65 I CA -0.451 60.928 61.300 0.132 0.000 1.124 65 I CB 2.076 40.207 38.000 0.219 0.000 1.289 65 I HN 0.620 nan 8.210 nan 0.000 0.441 66 D N 6.651 127.113 120.400 0.104 0.000 2.442 66 D HA 0.360 5.000 4.640 0.000 0.000 0.254 66 D C -1.855 174.499 176.300 0.089 0.000 1.069 66 D CA -1.360 52.690 54.000 0.082 0.000 1.017 66 D CB 1.286 42.124 40.800 0.063 0.000 1.172 66 D HN 0.212 nan 8.370 nan 0.000 0.561 67 P HA 0.012 nan 4.420 nan 0.000 0.231 67 P C 0.243 177.584 177.300 0.068 0.000 1.158 67 P CA 0.616 63.761 63.100 0.074 0.000 0.763 67 P CB 0.159 31.897 31.700 0.064 0.000 0.805 68 A N -0.973 121.887 122.820 0.066 0.000 2.238 68 A HA 0.072 4.392 4.320 0.000 0.000 0.208 68 A C 0.946 178.569 177.584 0.064 0.000 1.177 68 A CA 0.208 52.280 52.037 0.058 0.000 0.804 68 A CB -0.684 18.347 19.000 0.051 0.000 0.823 68 A HN 0.013 nan 8.150 nan 0.000 0.482 69 V N 1.860 121.826 119.914 0.086 0.000 2.715 69 V HA 0.209 4.329 4.120 0.000 0.000 0.299 69 V C 1.178 177.303 176.094 0.051 0.000 1.054 69 V CA 0.147 62.497 62.300 0.083 0.000 1.077 69 V CB 1.134 33.045 31.823 0.146 0.000 0.972 69 V HN 0.617 nan 8.190 nan 0.000 0.484 70 S N 3.324 119.033 115.700 0.016 0.000 2.584 70 S HA 0.128 4.598 4.470 0.000 0.000 0.270 70 S C 0.302 174.910 174.600 0.014 0.000 1.346 70 S CA -0.521 57.683 58.200 0.006 0.000 1.018 70 S CB 0.354 63.542 63.200 -0.020 0.000 0.899 70 S HN 0.782 nan 8.310 nan 0.000 0.542 71 T N 3.351 117.916 114.554 0.018 0.000 2.939 71 T HA 0.045 4.395 4.350 0.000 0.000 0.312 71 T C 0.153 174.851 174.700 -0.004 0.000 1.064 71 T CA 0.647 62.761 62.100 0.022 0.000 1.136 71 T CB -0.602 68.268 68.868 0.003 0.000 1.035 71 T HN 0.775 nan 8.240 nan 0.000 0.538 72 N N 0.829 119.533 118.700 0.006 0.000 2.641 72 N HA -0.111 4.629 4.740 0.000 0.000 0.267 72 N C -2.731 172.751 175.510 -0.048 0.000 1.087 72 N CA 0.047 53.079 53.050 -0.031 0.000 0.731 72 N CB -1.064 37.390 38.487 -0.055 0.000 0.886 72 N HN 0.430 nan 8.380 nan 0.000 0.547 73 P HA 0.004 nan 4.420 nan 0.000 0.265 73 P C -0.451 176.699 177.300 -0.250 0.000 1.193 73 P CA 0.382 63.390 63.100 -0.153 0.000 0.765 73 P CB 0.384 32.069 31.700 -0.026 0.000 0.823 74 Y N 3.474 123.386 120.300 -0.647 0.000 2.391 74 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 74 Y C -1.530 173.836 175.900 -0.890 0.000 0.965 74 Y CA -1.023 56.757 58.100 -0.532 0.000 1.067 74 Y CB 1.258 39.541 38.460 -0.295 0.000 1.199 74 Y HN 0.185 nan 8.280 nan 0.000 0.450 75 F N 4.303 123.840 119.950 -0.689 0.000 2.556 75 F HA 0.455 4.982 4.527 0.000 0.000 0.314 75 F C -0.480 175.002 175.800 -0.530 0.000 1.106 75 F CA -0.826 56.910 58.000 -0.440 0.000 0.911 75 F CB 2.188 41.028 39.000 -0.266 0.000 1.190 75 F HN 0.475 nan 8.300 nan 0.000 0.448 76 E N 3.875 124.036 120.200 -0.065 0.000 2.272 76 E HA 0.710 5.060 4.350 0.000 0.000 0.269 76 E C -1.658 175.033 176.600 0.150 0.000 0.877 76 E CA -0.590 55.720 56.400 -0.150 0.000 0.755 76 E CB 2.189 31.842 29.700 -0.078 0.000 1.192 76 E HN 0.501 nan 8.360 nan 0.000 0.422 77 F N 0.180 120.160 119.950 0.050 0.000 2.926 77 F HA 0.492 5.019 4.527 0.000 0.000 0.321 77 F C -1.797 174.038 175.800 0.059 0.000 1.168 77 F CA -1.179 56.862 58.000 0.067 0.000 0.890 77 F CB 0.954 40.005 39.000 0.086 0.000 1.357 77 F HN 0.111 nan 8.300 nan 0.000 0.468 78 D N 1.262 121.821 120.400 0.265 0.000 2.629 78 D HA 0.601 5.241 4.640 0.000 0.000 0.250 78 D C -1.006 175.431 176.300 0.229 0.000 1.126 78 D CA -0.240 53.847 54.000 0.145 0.000 0.852 78 D CB 2.159 43.023 40.800 0.107 0.000 1.335 78 D HN 0.943 nan 8.370 nan 0.000 0.518 79 A N 1.996 124.943 122.820 0.213 0.000 2.340 79 A HA 0.510 4.830 4.320 0.000 0.000 0.331 79 A C -0.139 177.553 177.584 0.179 0.000 1.140 79 A CA -0.797 51.396 52.037 0.260 0.000 0.801 79 A CB 1.397 20.676 19.000 0.465 0.000 1.234 79 A HN 0.409 nan 8.150 nan 0.000 0.469 80 K N 2.033 122.507 120.400 0.125 0.000 2.234 80 K HA 0.507 4.827 4.320 0.000 0.000 0.277 80 K C -1.352 175.279 176.600 0.053 0.000 1.038 80 K CA -0.319 56.014 56.287 0.077 0.000 0.888 80 K CB 0.840 33.368 32.500 0.047 0.000 1.091 80 K HN 0.390 nan 8.250 nan 0.000 0.467 81 V N 5.568 125.513 119.914 0.053 0.000 2.304 81 V HA 0.073 4.193 4.120 0.000 0.000 0.269 81 V C 0.165 176.257 176.094 -0.004 0.000 1.036 81 V CA -0.436 61.872 62.300 0.013 0.000 0.840 81 V CB 1.003 32.857 31.823 0.052 0.000 1.036 81 V HN 0.883 nan 8.190 nan 0.000 0.466 82 D N 3.214 123.596 120.400 -0.029 0.000 2.277 82 D HA 0.286 4.926 4.640 0.000 0.000 0.209 82 D C 0.764 177.046 176.300 -0.029 0.000 0.970 82 D CA 0.994 54.980 54.000 -0.024 0.000 0.874 82 D CB 1.031 41.815 40.800 -0.028 0.000 0.982 82 D HN 0.639 nan 8.370 nan 0.000 0.504 83 A N 0.012 122.804 122.820 -0.048 0.000 2.587 83 A HA 0.686 5.006 4.320 0.000 0.000 0.293 83 A C -0.752 176.797 177.584 -0.059 0.000 1.087 83 A CA -0.390 51.620 52.037 -0.045 0.000 0.692 83 A CB 1.367 20.339 19.000 -0.047 0.000 1.291 83 A HN 0.053 nan 8.150 nan 0.000 0.407 84 A N -0.234 122.562 122.820 -0.041 0.000 2.492 84 A HA 0.659 4.979 4.320 0.000 0.000 0.236 84 A C 1.050 178.596 177.584 -0.063 0.000 1.078 84 A CA 1.197 53.211 52.037 -0.039 0.000 0.773 84 A CB -0.134 18.855 19.000 -0.017 0.000 1.023 84 A HN 2.801 nan 8.150 nan 0.000 0.504 85 G N 0.067 108.828 108.800 -0.066 0.000 2.534 85 G HA2 0.446 4.406 3.960 0.000 0.000 0.142 85 G HA3 0.446 4.406 3.960 0.000 0.000 0.142 85 G C -0.983 173.868 174.900 -0.083 0.000 1.178 85 G CA 0.037 45.089 45.100 -0.081 0.000 1.037 85 G HN 1.441 nan 8.290 nan 0.000 0.474 86 E N -0.711 119.408 120.200 -0.135 0.000 2.366 86 E HA 0.647 4.997 4.350 0.000 0.000 0.278 86 E C -1.697 174.778 176.600 -0.207 0.000 0.923 86 E CA -0.970 55.381 56.400 -0.082 0.000 0.761 86 E CB 2.087 31.797 29.700 0.016 0.000 1.231 86 E HN 0.256 nan 8.360 nan 0.000 0.443 87 F N 1.442 121.384 119.950 -0.012 0.000 2.396 87 F HA 0.343 4.870 4.527 0.000 0.000 0.343 87 F C 0.699 176.412 175.800 -0.145 0.000 1.104 87 F CA -0.254 57.656 58.000 -0.149 0.000 1.161 87 F CB 1.334 40.235 39.000 -0.164 0.000 1.146 87 F HN 0.321 nan 8.300 nan 0.000 0.522 88 K N 4.150 124.479 120.400 -0.118 0.000 2.413 88 K HA 0.490 4.810 4.320 0.000 0.000 0.257 88 K C -1.833 174.586 176.600 -0.301 0.000 0.946 88 K CA -0.490 55.751 56.287 -0.077 0.000 0.823 88 K CB 0.816 33.280 32.500 -0.060 0.000 1.109 88 K HN 0.440 nan 8.250 nan 0.000 0.427 89 F N 1.676 121.614 119.950 -0.020 0.000 2.436 89 F HA 0.389 4.916 4.527 0.000 0.000 0.340 89 F C 0.114 175.729 175.800 -0.307 0.000 1.113 89 F CA -0.499 57.344 58.000 -0.262 0.000 1.022 89 F CB 2.353 41.275 39.000 -0.131 0.000 1.128 89 F HN 0.290 nan 8.300 nan 0.000 0.466 90 T N 2.553 116.853 114.554 -0.423 0.000 2.881 90 T HA 0.349 4.699 4.350 0.000 0.000 0.290 90 T C -1.336 173.183 174.700 -0.301 0.000 1.000 90 T CA -0.762 61.186 62.100 -0.255 0.000 0.978 90 T CB 1.145 69.830 68.868 -0.305 0.000 0.997 90 T HN 0.427 nan 8.240 nan 0.000 0.443 91 W N 2.366 123.662 121.300 -0.007 0.000 2.702 91 W HA 0.481 5.141 4.660 0.000 0.000 0.331 91 W C -1.381 175.051 176.519 -0.146 0.000 1.049 91 W CA -0.911 56.523 57.345 0.149 0.000 1.230 91 W CB 1.524 31.220 29.460 0.393 0.000 1.408 91 W HN 0.620 nan 8.180 nan 0.000 0.492 92 Y N 1.592 122.067 120.300 0.293 0.000 2.328 92 Y HA 0.155 4.705 4.550 0.000 0.000 0.337 92 Y C 0.395 176.362 175.900 0.112 0.000 0.966 92 Y CA -0.500 57.664 58.100 0.107 0.000 1.136 92 Y CB 1.192 39.681 38.460 0.049 0.000 1.170 92 Y HN 0.186 nan 8.280 nan 0.000 0.470 93 D N 2.141 122.642 120.400 0.168 0.000 2.210 93 D HA 0.052 4.692 4.640 0.000 0.000 0.249 93 D C 0.376 176.764 176.300 0.147 0.000 1.062 93 D CA -0.089 54.015 54.000 0.174 0.000 0.891 93 D CB 1.497 42.418 40.800 0.201 0.000 1.186 93 D HN 0.655 nan 8.370 nan 0.000 0.432 94 D N 1.154 121.639 120.400 0.142 0.000 2.203 94 D HA -0.213 4.427 4.640 0.000 0.000 0.199 94 D C 1.170 177.531 176.300 0.103 0.000 0.997 94 D CA 1.138 55.206 54.000 0.114 0.000 0.863 94 D CB 0.060 40.928 40.800 0.115 0.000 0.928 94 D HN 0.597 nan 8.370 nan 0.000 0.458 95 D N -1.363 119.111 120.400 0.125 0.000 2.349 95 D HA 0.085 4.725 4.640 0.000 0.000 0.224 95 D C 1.497 177.840 176.300 0.072 0.000 1.029 95 D CA 0.945 55.005 54.000 0.100 0.000 0.879 95 D CB 0.006 40.879 40.800 0.121 0.000 0.906 95 D HN 0.257 nan 8.370 nan 0.000 0.528 96 G N -0.682 108.156 108.800 0.064 0.000 2.213 96 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 96 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 96 G C 0.434 175.331 174.900 -0.005 0.000 0.992 96 G CA 0.133 45.257 45.100 0.040 0.000 0.632 96 G HN 0.426 nan 8.290 nan 0.000 0.511 97 S N -0.462 115.207 115.700 -0.050 0.000 2.584 97 S HA 0.559 5.029 4.470 0.000 0.000 0.270 97 S C 0.209 174.547 174.600 -0.438 0.000 1.346 97 S CA 0.223 58.282 58.200 -0.234 0.000 1.018 97 S CB 2.119 65.164 63.200 -0.259 0.000 0.899 97 S HN 0.925 nan 8.310 nan 0.000 0.542 98 V N 2.573 122.153 119.914 -0.556 0.000 2.638 98 V HA 0.421 4.542 4.120 0.000 0.000 0.306 98 V C -1.677 174.103 176.094 -0.523 0.000 1.052 98 V CA -0.745 61.236 62.300 -0.532 0.000 0.885 98 V CB 1.260 32.917 31.823 -0.276 0.000 0.999 98 V HN 0.807 nan 8.190 nan 0.000 0.424 99 Y N 1.942 122.281 120.300 0.065 0.000 2.350 99 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 99 Y C 0.195 176.282 175.900 0.313 0.000 0.961 99 Y CA -0.926 57.268 58.100 0.157 0.000 1.100 99 Y CB 1.658 40.184 38.460 0.110 0.000 1.179 99 Y HN 0.584 nan 8.280 nan 0.000 0.454 100 E N 1.534 121.967 120.200 0.387 0.000 2.317 100 E HA 0.423 4.773 4.350 0.000 0.000 0.270 100 E C -1.735 175.101 176.600 0.393 0.000 0.885 100 E CA -1.029 55.588 56.400 0.361 0.000 0.760 100 E CB 2.630 32.434 29.700 0.174 0.000 1.227 100 E HN 0.474 nan 8.360 nan 0.000 0.434 101 D N 1.340 122.018 120.400 0.463 0.000 2.964 101 D HA 0.350 4.990 4.640 0.000 0.000 0.234 101 D C -1.613 174.953 176.300 0.443 0.000 1.223 101 D CA -0.486 53.764 54.000 0.416 0.000 0.889 101 D CB 2.021 43.102 40.800 0.469 0.000 1.609 101 D HN 0.113 nan 8.370 nan 0.000 0.523 102 V N 3.633 123.737 119.914 0.316 0.000 2.555 102 V HA 0.545 4.665 4.120 0.000 0.000 0.302 102 V C -0.109 176.163 176.094 0.297 0.000 1.038 102 V CA -0.724 61.751 62.300 0.293 0.000 0.887 102 V CB 1.913 33.842 31.823 0.176 0.000 0.991 102 V HN 0.468 nan 8.190 nan 0.000 0.434 103 K N 6.234 126.854 120.400 0.367 0.000 2.507 103 K HA 0.554 4.874 4.320 0.000 0.000 0.251 103 K C -2.903 173.883 176.600 0.311 0.000 0.943 103 K CA -1.766 54.716 56.287 0.325 0.000 0.794 103 K CB 2.908 35.629 32.500 0.369 0.000 1.188 103 K HN 0.421 nan 8.250 nan 0.000 0.428 104 P HA 0.236 nan 4.420 nan 0.000 0.277 104 P C -0.902 176.505 177.300 0.180 0.000 1.240 104 P CA -0.431 62.758 63.100 0.148 0.000 0.798 104 P CB 1.180 32.938 31.700 0.096 0.000 0.979 105 I N 0.755 121.399 120.570 0.122 0.000 2.499 105 I HA 0.564 4.734 4.170 0.000 0.000 0.288 105 I C -0.786 175.366 176.117 0.058 0.000 1.048 105 I CA -0.980 60.396 61.300 0.127 0.000 1.062 105 I CB 1.860 39.981 38.000 0.203 0.000 1.238 105 I HN 0.370 nan 8.210 nan 0.000 0.426 106 A N 6.690 129.546 122.820 0.059 0.000 2.293 106 A HA 0.718 5.038 4.320 0.000 0.000 0.302 106 A C -0.252 177.351 177.584 0.031 0.000 1.119 106 A CA -0.438 51.620 52.037 0.036 0.000 0.823 106 A CB 1.090 20.112 19.000 0.036 0.000 1.097 106 A HN 0.677 nan 8.150 nan 0.000 0.491 107 V N 0.000 119.925 119.914 0.018 0.000 2.409 107 V HA 0.000 4.120 4.120 0.000 0.000 0.244 107 V CA 0.000 62.309 62.300 0.016 0.000 1.235 107 V CB 0.000 31.826 31.823 0.006 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556