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 1cdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEITNALETW GALGQDINLD IPSFQMSDDI DDIKWEKTSD KKKIAQFRKE DATA SEQUENCE KETFKEKDTY KLFKNGTLKI KHLKTDDQDI YKVSIYDTKG KNVLEKIFDL DATA SEQUENCE KIQER 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 4.964 125.164 120.200 -0.001 0.000 2.217 2 E HA 0.210 3.246 4.350 -2.189 0.000 0.279 2 E C -0.530 176.067 176.600 -0.005 0.000 1.068 2 E CA -0.523 55.875 56.400 -0.004 0.000 0.882 2 E CB 0.414 30.111 29.700 -0.005 0.000 1.039 2 E HN 0.466 nan 8.360 nan 0.000 0.418 3 I N 4.021 124.587 120.570 -0.006 0.000 2.325 3 I HA 0.097 2.953 4.170 -2.189 0.000 0.291 3 I C 0.432 176.540 176.117 -0.015 0.000 1.019 3 I CA -0.637 60.658 61.300 -0.008 0.000 1.302 3 I CB 1.182 39.178 38.000 -0.006 0.000 1.401 3 I HN 0.559 nan 8.210 nan 0.000 0.485 4 T N 4.035 118.577 114.554 -0.019 0.000 2.788 4 T HA 0.027 3.063 4.350 -2.189 0.000 0.287 4 T C 0.674 175.350 174.700 -0.041 0.000 1.007 4 T CA -0.585 61.497 62.100 -0.029 0.000 1.005 4 T CB 0.586 69.436 68.868 -0.029 0.000 1.012 4 T HN 0.601 nan 8.240 nan 0.000 0.530 5 N N 0.849 119.516 118.700 -0.055 0.000 3.025 5 N HA 0.395 3.822 4.740 -2.189 0.000 0.315 5 N C -0.955 174.476 175.510 -0.131 0.000 1.511 5 N CA -0.376 52.626 53.050 -0.080 0.000 1.097 5 N CB -0.045 38.400 38.487 -0.071 0.000 1.395 5 N HN 0.675 nan 8.380 nan 0.000 0.511 6 A N 1.387 124.129 122.820 -0.130 0.000 2.380 6 A HA 0.634 3.640 4.320 -2.189 0.000 0.315 6 A C -0.688 176.777 177.584 -0.198 0.000 1.101 6 A CA -0.604 51.324 52.037 -0.181 0.000 0.771 6 A CB 1.224 20.169 19.000 -0.091 0.000 1.287 6 A HN 0.380 nan 8.150 nan 0.000 0.436 7 L N 1.928 122.976 121.223 -0.292 0.000 2.272 7 L HA 0.351 3.378 4.340 -2.189 0.000 0.289 7 L C -0.166 176.650 176.870 -0.090 0.000 1.032 7 L CA -0.668 54.067 54.840 -0.175 0.000 0.810 7 L CB 1.318 43.260 42.059 -0.195 0.000 1.205 7 L HN 0.636 nan 8.230 nan 0.000 0.422 8 E N 2.682 122.828 120.200 -0.090 0.000 2.217 8 E HA 0.174 3.210 4.350 -2.189 0.000 0.279 8 E C -0.549 175.862 176.600 -0.315 0.000 1.068 8 E CA 0.117 56.365 56.400 -0.254 0.000 0.882 8 E CB 1.138 30.735 29.700 -0.172 0.000 1.039 8 E HN 0.415 nan 8.360 nan 0.000 0.418 9 T N 4.164 118.463 114.554 -0.426 0.000 2.963 9 T HA 0.285 3.322 4.350 -2.189 0.000 0.328 9 T C -0.682 173.910 174.700 -0.180 0.000 1.048 9 T CA -0.587 61.432 62.100 -0.134 0.000 1.033 9 T CB 0.200 69.100 68.868 0.052 0.000 1.010 9 T HN 0.291 nan 8.240 nan 0.000 0.469 10 W N 1.585 122.914 121.300 0.048 0.000 2.512 10 W HA 0.696 4.048 4.660 -2.179 0.000 0.335 10 W C 0.568 177.099 176.519 0.019 0.000 1.088 10 W CA -0.471 56.895 57.345 0.036 0.000 1.236 10 W CB 1.931 31.408 29.460 0.027 0.000 1.307 10 W HN 0.823 nan 8.180 nan 0.000 0.567 11 G N 0.804 109.793 108.800 0.315 0.000 2.682 11 G HA2 0.526 3.172 3.960 -2.189 0.000 0.300 11 G HA3 0.526 3.172 3.960 -2.189 0.000 0.300 11 G C -1.284 173.712 174.900 0.160 0.000 1.396 11 G CA -0.717 44.490 45.100 0.177 0.000 1.104 11 G HN 0.695 nan 8.290 nan 0.000 0.587 12 A N 1.536 124.426 122.820 0.117 0.000 2.386 12 A HA 0.665 3.672 4.320 -2.189 0.000 0.246 12 A C 0.536 178.164 177.584 0.073 0.000 1.089 12 A CA -0.306 51.785 52.037 0.090 0.000 0.790 12 A CB 0.198 19.233 19.000 0.058 0.000 1.042 12 A HN 1.009 nan 8.150 nan 0.000 0.497 13 L N 1.092 122.355 121.223 0.067 0.000 2.540 13 L HA 0.354 3.380 4.340 -2.189 0.000 0.276 13 L C 1.348 178.253 176.870 0.058 0.000 1.212 13 L CA 2.165 57.042 54.840 0.062 0.000 0.893 13 L CB -0.395 41.697 42.059 0.055 0.000 1.138 13 L HN 1.325 nan 8.230 nan 0.000 0.491 14 G N 2.628 111.469 108.800 0.068 0.000 2.470 14 G HA2 -0.118 2.528 3.960 -2.189 0.000 0.286 14 G HA3 -0.118 2.528 3.960 -2.189 0.000 0.286 14 G C -0.343 174.591 174.900 0.058 0.000 1.115 14 G CA 0.203 45.355 45.100 0.086 0.000 1.122 14 G HN 0.885 nan 8.290 nan 0.000 0.522 15 Q N -0.865 118.947 119.800 0.020 0.000 2.534 15 Q HA 0.640 3.667 4.340 -2.189 0.000 0.290 15 Q C -1.442 174.497 176.000 -0.102 0.000 0.991 15 Q CA -1.059 54.719 55.803 -0.041 0.000 0.783 15 Q CB 1.411 30.139 28.738 -0.017 0.000 1.470 15 Q HN 0.177 nan 8.270 nan 0.000 0.406 16 D N 0.701 121.015 120.400 -0.144 0.000 2.249 16 D HA 0.577 3.903 4.640 -2.189 0.000 0.246 16 D C -1.199 175.014 176.300 -0.145 0.000 1.114 16 D CA -0.156 53.737 54.000 -0.177 0.000 0.854 16 D CB 0.837 41.517 40.800 -0.201 0.000 1.132 16 D HN 0.458 nan 8.370 nan 0.000 0.461 17 I N 3.014 123.477 120.570 -0.178 0.000 2.769 17 I HA 0.327 3.184 4.170 -2.189 0.000 0.298 17 I C -0.706 175.253 176.117 -0.263 0.000 1.128 17 I CA -0.947 60.247 61.300 -0.176 0.000 1.031 17 I CB 2.189 40.113 38.000 -0.127 0.000 1.235 17 I HN 0.334 nan 8.210 nan 0.000 0.423 18 N N 4.810 123.361 118.700 -0.248 0.000 2.456 18 N HA 0.592 4.018 4.740 -2.189 0.000 0.296 18 N C -1.230 174.055 175.510 -0.375 0.000 1.102 18 N CA -0.408 52.451 53.050 -0.317 0.000 0.924 18 N CB 1.549 39.883 38.487 -0.256 0.000 1.186 18 N HN 0.380 nan 8.380 nan 0.000 0.492 19 L N 2.270 123.147 121.223 -0.577 0.000 2.262 19 L HA 0.390 3.416 4.340 -2.189 0.000 0.288 19 L C -0.627 175.938 176.870 -0.508 0.000 1.035 19 L CA -0.521 53.827 54.840 -0.821 0.000 0.820 19 L CB 0.394 41.407 42.059 -1.743 0.000 1.204 19 L HN 0.613 nan 8.230 nan 0.000 0.424 20 D N 5.394 125.678 120.400 -0.193 0.000 2.788 20 D HA 0.265 3.591 4.640 -2.189 0.000 0.247 20 D C -0.486 175.899 176.300 0.142 0.000 1.236 20 D CA -0.583 53.420 54.000 0.005 0.000 0.898 20 D CB 2.582 43.357 40.800 -0.041 0.000 1.401 20 D HN 0.200 nan 8.370 nan 0.000 0.549 21 I N -0.638 120.044 120.570 0.186 0.000 2.713 21 I HA 0.456 3.312 4.170 -2.189 0.000 0.300 21 I C -2.037 174.184 176.117 0.173 0.000 1.009 21 I CA -1.589 59.838 61.300 0.212 0.000 1.305 21 I CB -0.231 37.855 38.000 0.143 0.000 1.430 21 I HN 0.252 nan 8.210 nan 0.000 0.546 22 P HA 0.167 nan 4.420 nan 0.000 0.272 22 P C -0.027 177.364 177.300 0.153 0.000 1.254 22 P CA -0.396 62.793 63.100 0.149 0.000 0.795 22 P CB 0.354 32.141 31.700 0.146 0.000 1.022 23 S N -0.314 115.465 115.700 0.132 0.000 2.871 23 S HA 0.106 3.262 4.470 -2.189 0.000 0.254 23 S C 0.323 175.000 174.600 0.128 0.000 1.088 23 S CA -0.417 57.849 58.200 0.111 0.000 1.166 23 S CB -1.596 61.644 63.200 0.067 0.000 0.826 23 S HN 0.381 nan 8.310 nan 0.000 0.471 24 F N 4.103 124.068 119.950 0.026 0.000 2.629 24 F HA 0.003 3.217 4.527 -2.188 0.000 0.369 24 F C 0.981 176.789 175.800 0.013 0.000 1.125 24 F CA -0.650 57.360 58.000 0.017 0.000 1.330 24 F CB 0.508 39.516 39.000 0.013 0.000 1.071 24 F HN 0.343 nan 8.300 nan 0.000 0.595 25 Q N 6.729 126.126 119.800 -0.671 0.000 2.361 25 Q HA 0.260 3.286 4.340 -2.189 0.000 0.276 25 Q C -0.917 174.906 176.000 -0.295 0.000 1.022 25 Q CA -0.332 55.207 55.803 -0.441 0.000 0.898 25 Q CB 0.792 29.257 28.738 -0.455 0.000 1.246 25 Q HN 0.760 nan 8.270 nan 0.000 0.410 26 M N 0.838 120.367 119.600 -0.117 0.000 2.253 26 M HA 0.466 3.633 4.480 -2.189 0.000 0.314 26 M C -0.935 175.345 176.300 -0.034 0.000 1.019 26 M CA -0.693 54.589 55.300 -0.030 0.000 0.932 26 M CB 2.388 35.000 32.600 0.019 0.000 1.606 26 M HN 0.583 nan 8.290 nan 0.000 0.430 27 S N 1.275 116.965 115.700 -0.016 0.000 2.346 27 S HA 0.180 3.336 4.470 -2.189 0.000 0.204 27 S C -0.170 174.430 174.600 0.001 0.000 1.008 27 S CA 0.415 58.608 58.200 -0.013 0.000 0.925 27 S CB 0.182 63.377 63.200 -0.009 0.000 0.903 27 S HN 0.851 nan 8.310 nan 0.000 0.537 28 D N 1.579 121.986 120.400 0.012 0.000 2.354 28 D HA 0.397 3.723 4.640 -2.189 0.000 0.230 28 D C -1.986 174.327 176.300 0.022 0.000 1.361 28 D CA -0.113 53.895 54.000 0.014 0.000 0.992 28 D CB 1.174 41.980 40.800 0.010 0.000 1.409 28 D HN 0.143 nan 8.370 nan 0.000 0.573 29 D N 1.026 121.442 120.400 0.025 0.000 4.419 29 D HA -0.066 3.261 4.640 -2.189 0.000 0.222 29 D C -1.123 175.202 176.300 0.042 0.000 1.438 29 D CA 0.190 54.209 54.000 0.030 0.000 1.016 29 D CB -0.479 40.338 40.800 0.027 0.000 0.451 29 D HN 0.357 nan 8.370 nan 0.000 0.205 30 I N -0.646 119.952 120.570 0.046 0.000 2.571 30 I HA 0.695 3.551 4.170 -2.189 0.000 0.289 30 I C -0.338 175.814 176.117 0.058 0.000 1.115 30 I CA -0.381 60.953 61.300 0.058 0.000 1.045 30 I CB 2.041 40.081 38.000 0.067 0.000 1.238 30 I HN 0.254 nan 8.210 nan 0.000 0.424 31 D N 1.794 122.235 120.400 0.068 0.000 2.829 31 D HA 0.015 3.341 4.640 -2.189 0.000 0.250 31 D C -0.569 175.789 176.300 0.096 0.000 1.304 31 D CA 0.375 54.416 54.000 0.069 0.000 1.197 31 D CB 0.764 41.595 40.800 0.051 0.000 1.501 31 D HN 0.689 nan 8.370 nan 0.000 0.424 32 D N 0.865 121.335 120.400 0.116 0.000 2.256 32 D HA 0.320 3.646 4.640 -2.189 0.000 0.250 32 D C -0.674 175.726 176.300 0.167 0.000 1.093 32 D CA -0.149 53.942 54.000 0.151 0.000 0.882 32 D CB 0.983 41.882 40.800 0.164 0.000 1.185 32 D HN 0.040 nan 8.370 nan 0.000 0.437 33 I N 3.201 123.889 120.570 0.197 0.000 2.468 33 I HA 0.217 3.074 4.170 -2.189 0.000 0.284 33 I C 0.011 176.250 176.117 0.204 0.000 1.038 33 I CA -0.548 60.840 61.300 0.147 0.000 1.083 33 I CB 1.750 39.843 38.000 0.156 0.000 1.223 33 I HN 0.176 nan 8.210 nan 0.000 0.443 34 K N 5.417 125.869 120.400 0.087 0.000 2.182 34 K HA 0.567 3.573 4.320 -2.189 0.000 0.262 34 K C -1.889 174.692 176.600 -0.033 0.000 0.957 34 K CA -0.507 55.864 56.287 0.141 0.000 0.842 34 K CB 1.215 33.835 32.500 0.201 0.000 1.099 34 K HN 0.498 nan 8.250 nan 0.000 0.438 35 W N 4.196 125.616 121.300 0.200 0.000 2.499 35 W HA 0.257 4.780 4.660 -0.229 0.000 0.320 35 W C -0.463 176.260 176.519 0.340 0.000 1.010 35 W CA -0.407 57.086 57.345 0.245 0.000 1.267 35 W CB 1.371 30.909 29.460 0.130 0.000 1.316 35 W HN 0.607 nan 8.180 nan 0.000 0.431 36 E N 1.223 121.698 120.200 0.458 0.000 2.355 36 E HA 0.668 3.704 4.350 -2.189 0.000 0.261 36 E C -0.826 175.817 176.600 0.071 0.000 0.943 36 E CA -1.251 55.293 56.400 0.241 0.000 0.806 36 E CB 1.824 31.618 29.700 0.158 0.000 1.286 36 E HN 0.158 nan 8.360 nan 0.000 0.424 37 K N 0.087 120.457 120.400 -0.050 0.000 2.098 37 K HA 0.201 3.208 4.320 -2.189 0.000 0.258 37 K C 0.756 177.308 176.600 -0.080 0.000 0.973 37 K CA 0.092 56.275 56.287 -0.174 0.000 0.898 37 K CB 1.569 33.966 32.500 -0.172 0.000 1.057 37 K HN 0.743 nan 8.250 nan 0.000 0.447 38 T N -2.646 111.855 114.554 -0.088 0.000 2.837 38 T HA -0.115 2.921 4.350 -2.189 0.000 0.248 38 T C 2.109 176.784 174.700 -0.041 0.000 1.033 38 T CA 1.103 63.179 62.100 -0.040 0.000 1.150 38 T CB -0.220 68.635 68.868 -0.023 0.000 0.865 38 T HN 0.402 nan 8.240 nan 0.000 0.425 39 S N 1.777 117.444 115.700 -0.054 0.000 2.368 39 S HA -0.151 3.006 4.470 -2.189 0.000 0.225 39 S C 1.606 176.184 174.600 -0.038 0.000 1.030 39 S CA 1.886 60.061 58.200 -0.043 0.000 0.999 39 S CB -0.890 62.282 63.200 -0.048 0.000 0.844 39 S HN 0.654 nan 8.310 nan 0.000 0.459 40 D N 0.404 120.775 120.400 -0.047 0.000 2.213 40 D HA 0.116 3.442 4.640 -2.189 0.000 0.205 40 D C 0.384 176.670 176.300 -0.023 0.000 0.961 40 D CA 0.375 54.353 54.000 -0.035 0.000 0.853 40 D CB 0.031 40.805 40.800 -0.043 0.000 0.967 40 D HN 0.305 nan 8.370 nan 0.000 0.496 41 K N 0.352 120.740 120.400 -0.021 0.000 3.898 41 K HA -0.207 2.799 4.320 -2.189 0.000 0.282 41 K C -1.191 175.415 176.600 0.010 0.000 1.014 41 K CA 0.346 56.632 56.287 -0.002 0.000 0.848 41 K CB -0.896 31.606 32.500 0.003 0.000 1.469 41 K HN 0.151 nan 8.250 nan 0.000 0.446 42 K N 2.755 123.163 120.400 0.013 0.000 2.652 42 K HA 0.124 3.130 4.320 -2.189 0.000 0.249 42 K C -0.683 175.957 176.600 0.066 0.000 0.986 42 K CA -0.847 55.455 56.287 0.025 0.000 0.867 42 K CB 0.776 33.272 32.500 -0.008 0.000 1.201 42 K HN 0.271 nan 8.250 nan 0.000 0.450 43 K N 5.927 126.398 120.400 0.118 0.000 2.095 43 K HA 0.045 3.051 4.320 -2.189 0.000 0.258 43 K C 0.764 177.504 176.600 0.233 0.000 1.120 43 K CA -0.068 56.343 56.287 0.207 0.000 1.026 43 K CB 0.178 32.827 32.500 0.248 0.000 1.256 43 K HN 0.604 nan 8.250 nan 0.000 0.360 44 I N 1.383 122.073 120.570 0.200 0.000 2.233 44 I HA -0.132 2.724 4.170 -2.189 0.000 0.243 44 I C 0.482 176.755 176.117 0.259 0.000 1.093 44 I CA 0.854 62.254 61.300 0.166 0.000 1.380 44 I CB 0.292 38.353 38.000 0.102 0.000 1.067 44 I HN 0.762 nan 8.210 nan 0.000 0.413 45 A N 0.044 123.079 122.820 0.358 0.000 2.498 45 A HA 0.731 3.738 4.320 -2.189 0.000 0.298 45 A C -1.419 176.408 177.584 0.405 0.000 1.075 45 A CA -0.466 51.815 52.037 0.407 0.000 0.714 45 A CB 1.531 20.772 19.000 0.402 0.000 1.299 45 A HN 0.355 nan 8.150 nan 0.000 0.407 46 Q N -0.215 119.771 119.800 0.308 0.000 2.479 46 Q HA 0.753 3.779 4.340 -2.189 0.000 0.276 46 Q C -2.020 173.954 176.000 -0.044 0.000 0.989 46 Q CA -0.374 55.541 55.803 0.185 0.000 0.864 46 Q CB 0.950 29.698 28.738 0.018 0.000 1.444 46 Q HN 0.446 nan 8.270 nan 0.000 0.388 47 F N 0.750 120.709 119.950 0.015 0.000 2.532 47 F HA 0.789 4.014 4.527 -2.169 0.000 0.321 47 F C 0.637 176.415 175.800 -0.036 0.000 1.089 47 F CA -0.488 57.508 58.000 -0.008 0.000 0.926 47 F CB 2.389 41.409 39.000 0.033 0.000 1.168 47 F HN 0.830 nan 8.300 nan 0.000 0.459 48 R N 1.141 121.579 120.500 -0.102 0.000 2.873 48 R HA 0.396 3.422 4.340 -2.189 0.000 0.093 48 R C -1.000 175.286 176.300 -0.024 0.000 0.634 48 R CA -0.497 55.581 56.100 -0.036 0.000 0.452 48 R CB 0.853 31.097 30.300 -0.095 0.000 0.377 48 R HN 0.521 nan 8.270 nan 0.000 0.326 49 K N 1.460 121.826 120.400 -0.057 0.000 3.146 49 K HA 0.128 3.134 4.320 -2.189 0.000 0.168 49 K C -1.136 175.436 176.600 -0.047 0.000 1.075 49 K CA 0.102 56.370 56.287 -0.031 0.000 0.843 49 K CB 0.638 33.127 32.500 -0.019 0.000 1.002 49 K HN 0.424 nan 8.250 nan 0.000 0.597 50 E N 0.924 121.087 120.200 -0.061 0.000 2.440 50 E HA -0.231 2.806 4.350 -2.189 0.000 0.246 50 E C -1.223 175.332 176.600 -0.075 0.000 1.165 50 E CA 1.253 57.613 56.400 -0.065 0.000 0.726 50 E CB -1.268 28.409 29.700 -0.037 0.000 1.271 50 E HN 0.741 nan 8.360 nan 0.000 0.397 51 K N -0.856 119.480 120.400 -0.107 0.000 2.690 51 K HA 0.456 3.462 4.320 -2.189 0.000 0.264 51 K C -0.703 175.798 176.600 -0.166 0.000 1.040 51 K CA -0.717 55.506 56.287 -0.106 0.000 0.946 51 K CB 1.095 33.546 32.500 -0.082 0.000 1.268 51 K HN -0.061 nan 8.250 nan 0.000 0.473 52 E N 1.479 121.578 120.200 -0.168 0.000 2.811 52 E HA -0.148 2.888 4.350 -2.189 0.000 0.150 52 E C -1.152 175.186 176.600 -0.438 0.000 1.823 52 E CA 0.826 57.062 56.400 -0.273 0.000 0.661 52 E CB -0.794 28.713 29.700 -0.321 0.000 1.086 52 E HN 0.691 nan 8.360 nan 0.000 0.354 53 T N 3.387 117.734 114.554 -0.345 0.000 2.912 53 T HA 0.391 3.427 4.350 -2.189 0.000 0.326 53 T C -0.453 174.121 174.700 -0.211 0.000 1.080 53 T CA -0.603 61.220 62.100 -0.462 0.000 1.000 53 T CB 0.089 68.652 68.868 -0.507 0.000 1.008 53 T HN 0.116 nan 8.240 nan 0.000 0.473 54 F N 3.887 123.718 119.950 -0.199 0.000 2.420 54 F HA 0.491 3.700 4.527 -2.197 0.000 0.352 54 F C 1.186 176.978 175.800 -0.013 0.000 1.108 54 F CA -1.668 56.290 58.000 -0.070 0.000 1.162 54 F CB 1.186 40.183 39.000 -0.005 0.000 1.118 54 F HN 0.504 nan 8.300 nan 0.000 0.510 55 K N 0.606 121.143 120.400 0.229 0.000 2.645 55 K HA 0.169 3.175 4.320 -2.189 0.000 0.203 55 K C 0.162 176.897 176.600 0.225 0.000 1.653 55 K CA 0.426 56.881 56.287 0.279 0.000 1.138 55 K CB 0.058 32.738 32.500 0.300 0.000 1.515 55 K HN 0.539 nan 8.250 nan 0.000 0.592 56 E N 1.232 121.527 120.200 0.159 0.000 3.454 56 E HA -0.366 2.671 4.350 -2.189 0.000 0.262 56 E C -0.905 175.764 176.600 0.115 0.000 1.466 56 E CA 1.265 57.738 56.400 0.122 0.000 2.118 56 E CB -1.236 28.534 29.700 0.117 0.000 2.041 56 E HN 0.419 nan 8.360 nan 0.000 0.490 57 K N 1.269 121.734 120.400 0.108 0.000 2.098 57 K HA 0.207 3.214 4.320 -2.189 0.000 0.244 57 K C 0.274 176.931 176.600 0.096 0.000 1.014 57 K CA 0.069 56.411 56.287 0.092 0.000 0.917 57 K CB 0.796 33.343 32.500 0.078 0.000 1.072 57 K HN 0.406 nan 8.250 nan 0.000 0.477 58 D N 0.947 121.392 120.400 0.075 0.000 2.182 58 D HA -0.168 3.158 4.640 -2.189 0.000 0.201 58 D C 1.743 178.059 176.300 0.027 0.000 0.986 58 D CA 2.112 56.144 54.000 0.053 0.000 0.847 58 D CB -0.289 40.544 40.800 0.055 0.000 0.942 58 D HN 0.851 nan 8.370 nan 0.000 0.467 59 T N -2.249 112.342 114.554 0.062 0.000 2.897 59 T HA -0.226 2.811 4.350 -2.189 0.000 0.271 59 T C 0.536 175.247 174.700 0.017 0.000 1.084 59 T CA 0.858 62.990 62.100 0.054 0.000 1.123 59 T CB -0.233 68.704 68.868 0.115 0.000 0.865 59 T HN 0.091 nan 8.240 nan 0.000 0.496 60 Y N 0.784 121.091 120.300 0.012 0.000 2.359 60 Y HA 0.538 3.749 4.550 -2.232 0.000 0.336 60 Y C -0.621 175.293 175.900 0.022 0.000 1.098 60 Y CA -1.326 56.764 58.100 -0.016 0.000 1.272 60 Y CB 1.372 39.843 38.460 0.018 0.000 1.112 60 Y HN -0.044 nan 8.280 nan 0.000 0.481 61 K N 6.049 126.451 120.400 0.002 0.000 2.581 61 K HA 0.453 3.459 4.320 -2.189 0.000 0.249 61 K C -1.992 174.594 176.600 -0.024 0.000 0.966 61 K CA -0.457 55.876 56.287 0.077 0.000 0.811 61 K CB 1.127 33.669 32.500 0.070 0.000 1.223 61 K HN 0.720 nan 8.250 nan 0.000 0.438 62 L N 4.229 125.458 121.223 0.010 0.000 2.264 62 L HA 0.465 3.491 4.340 -2.189 0.000 0.289 62 L C 0.530 176.999 176.870 -0.668 0.000 1.044 62 L CA -1.045 53.677 54.840 -0.197 0.000 0.807 62 L CB 0.224 42.350 42.059 0.111 0.000 1.192 62 L HN 0.426 nan 8.230 nan 0.000 0.425 63 F N 3.021 122.663 119.950 -0.514 0.000 2.496 63 F HA 0.077 3.270 4.527 -2.223 0.000 0.344 63 F C 1.467 176.945 175.800 -0.536 0.000 1.155 63 F CA 0.201 57.921 58.000 -0.468 0.000 1.302 63 F CB 0.778 39.629 39.000 -0.249 0.000 1.159 63 F HN 0.489 nan 8.300 nan 0.000 0.595 64 K N 2.123 121.954 120.400 -0.948 0.000 2.031 64 K HA -0.137 2.869 4.320 -2.189 0.000 0.205 64 K C 1.650 178.110 176.600 -0.233 0.000 1.049 64 K CA 1.776 57.757 56.287 -0.510 0.000 0.939 64 K CB -0.240 32.026 32.500 -0.389 0.000 0.717 64 K HN 0.554 nan 8.250 nan 0.000 0.438 65 N N -0.041 118.523 118.700 -0.226 0.000 2.094 65 N HA -0.104 3.322 4.740 -2.189 0.000 0.191 65 N C 0.557 176.141 175.510 0.124 0.000 1.023 65 N CA 1.597 54.680 53.050 0.054 0.000 0.857 65 N CB 0.024 38.640 38.487 0.216 0.000 1.013 65 N HN 0.368 nan 8.380 nan 0.000 0.426 66 G N -1.493 107.425 108.800 0.196 0.000 2.681 66 G HA2 0.228 2.875 3.960 -2.189 0.000 0.232 66 G HA3 0.228 2.875 3.960 -2.189 0.000 0.232 66 G C -0.715 174.295 174.900 0.184 0.000 3.566 66 G CA -0.402 44.797 45.100 0.164 0.000 0.726 66 G HN 0.174 nan 8.290 nan 0.000 0.465 67 T N -0.053 114.611 114.554 0.183 0.000 2.711 67 T HA 0.783 3.819 4.350 -2.189 0.000 0.302 67 T C -1.368 173.312 174.700 -0.033 0.000 1.373 67 T CA -0.537 61.599 62.100 0.059 0.000 1.000 67 T CB 2.107 70.933 68.868 -0.070 0.000 1.483 67 T HN 0.934 nan 8.240 nan 0.000 0.499 68 L N 0.734 121.809 121.223 -0.246 0.000 2.393 68 L HA 0.735 3.761 4.340 -2.189 0.000 0.260 68 L C -1.638 175.004 176.870 -0.380 0.000 1.002 68 L CA -0.654 53.956 54.840 -0.382 0.000 0.818 68 L CB 1.870 43.471 42.059 -0.764 0.000 1.369 68 L HN 0.464 nan 8.230 nan 0.000 0.412 69 K N 5.603 125.793 120.400 -0.350 0.000 2.579 69 K HA 0.486 3.493 4.320 -2.189 0.000 0.250 69 K C -1.315 175.036 176.600 -0.416 0.000 0.952 69 K CA -0.441 55.646 56.287 -0.333 0.000 0.857 69 K CB 1.969 34.338 32.500 -0.219 0.000 1.123 69 K HN 0.483 nan 8.250 nan 0.000 0.433 70 I N 3.661 123.929 120.570 -0.504 0.000 2.281 70 I HA 0.147 3.004 4.170 -2.189 0.000 0.293 70 I C -0.083 175.859 176.117 -0.291 0.000 1.085 70 I CA -0.317 60.662 61.300 -0.535 0.000 1.257 70 I CB 0.231 37.867 38.000 -0.606 0.000 1.430 70 I HN 0.267 nan 8.210 nan 0.000 0.489 71 K N 5.938 126.221 120.400 -0.196 0.000 2.347 71 K HA 0.485 3.491 4.320 -2.189 0.000 0.262 71 K C -1.087 175.466 176.600 -0.079 0.000 1.052 71 K CA -0.832 55.351 56.287 -0.174 0.000 0.946 71 K CB 0.583 33.020 32.500 -0.105 0.000 1.220 71 K HN 0.553 nan 8.250 nan 0.000 0.450 72 H N 0.084 119.123 119.070 -0.053 0.000 4.006 72 H HA -0.153 3.090 4.556 -2.188 0.000 0.327 72 H C -0.638 174.684 175.328 -0.011 0.000 0.849 72 H CA 0.077 56.111 56.048 -0.023 0.000 0.958 72 H CB -1.117 28.640 29.762 -0.009 0.000 1.340 72 H HN 0.501 nan 8.280 nan 0.000 0.342 73 L N 0.484 121.759 121.223 0.086 0.000 2.491 73 L HA 0.924 3.950 4.340 -2.189 0.000 0.264 73 L C 0.320 177.245 176.870 0.092 0.000 1.053 73 L CA -0.512 54.378 54.840 0.084 0.000 0.858 73 L CB 1.365 43.456 42.059 0.055 0.000 1.519 73 L HN 0.599 nan 8.230 nan 0.000 0.508 74 K N -2.335 118.117 120.400 0.086 0.000 3.238 74 K HA 0.227 3.233 4.320 -2.189 0.000 0.324 74 K C 0.512 177.159 176.600 0.078 0.000 1.064 74 K CA -0.008 56.324 56.287 0.075 0.000 0.782 74 K CB 0.826 33.364 32.500 0.064 0.000 1.465 74 K HN 0.654 nan 8.250 nan 0.000 0.412 75 T N 0.110 114.704 114.554 0.067 0.000 2.746 75 T HA -0.161 2.875 4.350 -2.189 0.000 0.267 75 T C 1.130 175.864 174.700 0.058 0.000 1.039 75 T CA 2.201 64.338 62.100 0.063 0.000 1.142 75 T CB -0.252 68.649 68.868 0.054 0.000 0.866 75 T HN 0.605 nan 8.240 nan 0.000 0.444 76 D N 0.586 121.018 120.400 0.054 0.000 2.277 76 D HA -0.045 3.281 4.640 -2.189 0.000 0.208 76 D C 1.423 177.763 176.300 0.067 0.000 0.962 76 D CA 0.541 54.571 54.000 0.049 0.000 0.865 76 D CB -0.068 40.755 40.800 0.038 0.000 0.939 76 D HN 0.309 nan 8.370 nan 0.000 0.510 77 D N -0.544 119.911 120.400 0.092 0.000 2.264 77 D HA -0.070 3.256 4.640 -2.189 0.000 0.208 77 D C 0.601 177.020 176.300 0.198 0.000 0.966 77 D CA 0.739 54.824 54.000 0.142 0.000 0.864 77 D CB 0.106 40.990 40.800 0.142 0.000 0.933 77 D HN 0.365 nan 8.370 nan 0.000 0.499 78 Q N 0.142 120.037 119.800 0.158 0.000 2.194 78 Q HA 0.636 3.662 4.340 -2.189 0.000 0.245 78 Q C -1.005 175.056 176.000 0.102 0.000 0.993 78 Q CA -0.698 55.224 55.803 0.199 0.000 0.930 78 Q CB 1.349 30.188 28.738 0.168 0.000 1.238 78 Q HN -0.132 nan 8.270 nan 0.000 0.486 79 D N -1.465 119.017 120.400 0.137 0.000 2.665 79 D HA 0.446 3.773 4.640 -2.189 0.000 0.287 79 D C -1.385 174.898 176.300 -0.028 0.000 1.266 79 D CA -0.694 53.282 54.000 -0.038 0.000 0.830 79 D CB 1.260 41.895 40.800 -0.276 0.000 1.356 79 D HN 0.510 nan 8.370 nan 0.000 0.437 80 I N 1.921 122.396 120.570 -0.157 0.000 2.519 80 I HA 0.266 3.122 4.170 -2.189 0.000 0.287 80 I C -0.515 175.389 176.117 -0.354 0.000 1.047 80 I CA 0.288 61.521 61.300 -0.111 0.000 1.381 80 I CB 0.245 38.200 38.000 -0.076 0.000 1.417 80 I HN 0.264 nan 8.210 nan 0.000 0.540 81 Y N 3.831 124.234 120.300 0.172 0.000 2.598 81 Y HA 0.633 3.932 4.550 -2.085 0.000 0.340 81 Y C -0.012 176.066 175.900 0.297 0.000 1.038 81 Y CA -0.937 57.331 58.100 0.280 0.000 1.100 81 Y CB 1.830 40.567 38.460 0.462 0.000 1.281 81 Y HN 0.391 nan 8.280 nan 0.000 0.488 82 K N 1.271 121.880 120.400 0.349 0.000 2.507 82 K HA 0.575 3.581 4.320 -2.189 0.000 0.251 82 K C -1.942 174.666 176.600 0.013 0.000 0.943 82 K CA -0.678 55.740 56.287 0.219 0.000 0.794 82 K CB 2.090 34.646 32.500 0.094 0.000 1.188 82 K HN 0.551 nan 8.250 nan 0.000 0.428 83 V N 3.023 122.731 119.914 -0.343 0.000 2.686 83 V HA 0.406 3.212 4.120 -2.189 0.000 0.295 83 V C -0.941 174.909 176.094 -0.406 0.000 1.055 83 V CA 0.358 62.149 62.300 -0.848 0.000 1.050 83 V CB 1.508 32.436 31.823 -1.492 0.000 0.984 83 V HN 0.886 nan 8.190 nan 0.000 0.482 84 S N 6.643 122.116 115.700 -0.379 0.000 2.575 84 S HA 0.638 3.794 4.470 -2.189 0.000 0.278 84 S C -0.840 173.503 174.600 -0.429 0.000 1.139 84 S CA -0.424 57.548 58.200 -0.379 0.000 0.954 84 S CB 1.501 64.527 63.200 -0.291 0.000 1.054 84 S HN 0.582 nan 8.310 nan 0.000 0.483 85 I N 3.105 123.356 120.570 -0.532 0.000 2.433 85 I HA 0.520 3.376 4.170 -2.189 0.000 0.292 85 I C -1.413 174.438 176.117 -0.443 0.000 1.001 85 I CA -0.691 60.417 61.300 -0.320 0.000 1.119 85 I CB 1.342 39.234 38.000 -0.180 0.000 1.289 85 I HN 0.603 nan 8.210 nan 0.000 0.438 86 Y N 3.198 123.482 120.300 -0.027 0.000 2.536 86 Y HA 0.403 3.635 4.550 -2.197 0.000 0.347 86 Y C 0.133 176.033 175.900 -0.001 0.000 1.000 86 Y CA -1.104 56.986 58.100 -0.017 0.000 1.051 86 Y CB 1.091 39.536 38.460 -0.025 0.000 1.259 86 Y HN 0.445 nan 8.280 nan 0.000 0.468 87 D N -0.343 120.148 120.400 0.151 0.000 2.447 87 D HA 0.018 3.344 4.640 -2.189 0.000 0.265 87 D C 1.381 177.724 176.300 0.072 0.000 1.250 87 D CA 0.640 54.693 54.000 0.090 0.000 1.046 87 D CB 0.702 41.544 40.800 0.070 0.000 1.095 87 D HN 0.761 nan 8.370 nan 0.000 0.555 88 T N -1.695 112.888 114.554 0.048 0.000 2.759 88 T HA -0.184 2.852 4.350 -2.189 0.000 0.269 88 T C 1.439 176.151 174.700 0.020 0.000 1.042 88 T CA 1.269 63.387 62.100 0.030 0.000 1.140 88 T CB -0.075 68.806 68.868 0.022 0.000 0.864 88 T HN 0.249 nan 8.240 nan 0.000 0.455 89 K N 0.944 121.360 120.400 0.025 0.000 2.155 89 K HA 0.227 3.233 4.320 -2.189 0.000 0.203 89 K C 1.223 177.836 176.600 0.020 0.000 1.052 89 K CA 0.596 56.895 56.287 0.019 0.000 0.948 89 K CB -0.311 32.202 32.500 0.022 0.000 0.728 89 K HN 0.627 nan 8.250 nan 0.000 0.448 90 G N 2.070 110.900 108.800 0.050 0.000 3.026 90 G HA2 -0.119 2.527 3.960 -2.189 0.000 0.252 90 G HA3 -0.119 2.527 3.960 -2.189 0.000 0.252 90 G C -0.927 174.047 174.900 0.123 0.000 1.070 90 G CA -0.624 44.517 45.100 0.068 0.000 1.183 90 G HN -0.049 nan 8.290 nan 0.000 0.571 91 K N 0.444 120.947 120.400 0.171 0.000 2.507 91 K HA 0.282 3.288 4.320 -2.189 0.000 0.251 91 K C 0.011 176.677 176.600 0.110 0.000 0.943 91 K CA -0.921 55.449 56.287 0.137 0.000 0.794 91 K CB 1.447 33.991 32.500 0.072 0.000 1.188 91 K HN 0.560 nan 8.250 nan 0.000 0.428 92 N N 1.067 119.808 118.700 0.068 0.000 2.405 92 N HA 0.095 3.521 4.740 -2.189 0.000 0.260 92 N C 1.068 176.483 175.510 -0.159 0.000 1.152 92 N CA -0.482 52.462 53.050 -0.177 0.000 0.948 92 N CB 0.829 39.213 38.487 -0.173 0.000 1.111 92 N HN 0.280 nan 8.380 nan 0.000 0.485 93 V N 0.501 120.290 119.914 -0.207 0.000 3.064 93 V HA 0.265 3.071 4.120 -2.189 0.000 0.215 93 V C 0.645 176.585 176.094 -0.257 0.000 1.167 93 V CA -0.135 62.081 62.300 -0.140 0.000 1.286 93 V CB -0.317 31.488 31.823 -0.030 0.000 1.103 93 V HN 0.535 nan 8.190 nan 0.000 0.510 94 L N 2.312 123.349 121.223 -0.311 0.000 2.260 94 L HA 0.564 3.591 4.340 -2.189 0.000 0.289 94 L C -0.750 175.933 176.870 -0.312 0.000 1.057 94 L CA 0.491 55.097 54.840 -0.389 0.000 0.811 94 L CB 0.310 42.133 42.059 -0.394 0.000 1.184 94 L HN 0.672 nan 8.230 nan 0.000 0.429 95 E N 5.271 125.312 120.200 -0.266 0.000 2.256 95 E HA 0.494 3.531 4.350 -2.189 0.000 0.268 95 E C -1.262 175.256 176.600 -0.137 0.000 0.877 95 E CA -0.730 55.544 56.400 -0.209 0.000 0.757 95 E CB 3.019 32.604 29.700 -0.191 0.000 1.183 95 E HN 0.374 nan 8.360 nan 0.000 0.418 96 K N 3.225 123.581 120.400 -0.074 0.000 2.572 96 K HA 0.360 3.367 4.320 -2.189 0.000 0.263 96 K C -1.491 175.153 176.600 0.075 0.000 0.932 96 K CA -0.539 55.734 56.287 -0.022 0.000 0.838 96 K CB 1.448 33.957 32.500 0.015 0.000 1.366 96 K HN 0.478 nan 8.250 nan 0.000 0.425 97 I N 3.042 123.591 120.570 -0.035 0.000 2.577 97 I HA 0.486 3.342 4.170 -2.189 0.000 0.300 97 I C -0.461 175.606 176.117 -0.084 0.000 0.990 97 I CA -0.591 60.731 61.300 0.037 0.000 1.283 97 I CB 0.646 38.639 38.000 -0.011 0.000 1.411 97 I HN 0.452 nan 8.210 nan 0.000 0.515 98 F N 1.247 121.280 119.950 0.139 0.000 2.711 98 F HA 0.394 3.717 4.527 -2.007 0.000 0.313 98 F C -1.355 174.534 175.800 0.149 0.000 1.141 98 F CA -0.698 57.421 58.000 0.198 0.000 0.941 98 F CB 2.089 41.351 39.000 0.437 0.000 1.349 98 F HN 0.335 nan 8.300 nan 0.000 0.464 99 D N 1.773 122.353 120.400 0.300 0.000 2.452 99 D HA 0.230 3.556 4.640 -2.189 0.000 0.226 99 D C -1.626 174.711 176.300 0.062 0.000 1.366 99 D CA -0.303 53.769 54.000 0.120 0.000 0.986 99 D CB 1.671 42.444 40.800 -0.044 0.000 1.420 99 D HN 0.197 nan 8.370 nan 0.000 0.583 100 L N 3.127 124.439 121.223 0.148 0.000 2.433 100 L HA 0.340 3.366 4.340 -2.189 0.000 0.275 100 L C -0.447 176.396 176.870 -0.045 0.000 1.128 100 L CA 0.661 55.537 54.840 0.059 0.000 0.875 100 L CB -0.114 42.048 42.059 0.171 0.000 1.171 100 L HN 0.359 nan 8.230 nan 0.000 0.463 101 K N 5.295 125.574 120.400 -0.202 0.000 2.281 101 K HA 0.554 3.561 4.320 -2.189 0.000 0.242 101 K C -0.758 175.843 176.600 0.001 0.000 0.971 101 K CA -0.952 55.178 56.287 -0.262 0.000 0.834 101 K CB 2.728 34.718 32.500 -0.850 0.000 1.181 101 K HN 0.394 nan 8.250 nan 0.000 0.435 102 I N 2.456 123.117 120.570 0.152 0.000 2.354 102 I HA 0.173 3.029 4.170 -2.189 0.000 0.292 102 I C 0.608 176.967 176.117 0.403 0.000 0.989 102 I CA -0.720 60.729 61.300 0.248 0.000 1.188 102 I CB 1.401 39.489 38.000 0.146 0.000 1.342 102 I HN 0.316 nan 8.210 nan 0.000 0.457 103 Q N 5.316 125.322 119.800 0.343 0.000 2.361 103 Q HA 0.085 3.111 4.340 -2.189 0.000 0.276 103 Q C -0.032 176.021 176.000 0.088 0.000 1.022 103 Q CA 0.259 56.158 55.803 0.160 0.000 0.898 103 Q CB 0.888 29.660 28.738 0.057 0.000 1.246 103 Q HN 0.625 nan 8.270 nan 0.000 0.410 104 E N 1.733 121.946 120.200 0.021 0.000 2.731 104 E HA 0.531 3.567 4.350 -2.189 0.000 0.248 104 E C -0.651 175.933 176.600 -0.026 0.000 1.084 104 E CA -0.478 55.932 56.400 0.017 0.000 0.776 104 E CB 1.638 31.365 29.700 0.045 0.000 1.404 104 E HN 0.362 nan 8.360 nan 0.000 0.395 105 R N 0.000 120.484 120.500 -0.027 0.000 2.786 105 R HA 0.000 3.026 4.340 -2.189 0.000 0.208 105 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 105 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535