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 3df2_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -0.465 108.334 108.800 -0.001 0.000 2.798 7 G HA2 0.250 4.210 3.960 -0.000 0.000 0.167 7 G HA3 0.250 4.210 3.960 -0.000 0.000 0.167 7 G C -0.092 174.807 174.900 -0.002 0.000 1.082 7 G CA 0.133 45.232 45.100 -0.002 0.000 0.905 7 G HN 1.386 nan 8.290 nan 0.000 0.514 8 S N 0.545 116.244 115.700 -0.002 0.000 2.399 8 S HA 0.846 5.316 4.470 -0.000 0.000 0.301 8 S C 0.434 175.033 174.600 -0.002 0.000 1.093 8 S CA 0.355 58.554 58.200 -0.002 0.000 1.077 8 S CB 1.897 65.096 63.200 -0.001 0.000 0.980 8 S HN 1.502 nan 8.310 nan 0.000 0.494 9 T N 2.655 117.208 114.554 -0.002 0.000 2.691 9 T HA 0.520 4.870 4.350 -0.000 0.000 0.273 9 T C -1.699 172.999 174.700 -0.002 0.000 2.019 9 T CA -0.601 61.497 62.100 -0.002 0.000 0.936 9 T CB 0.044 68.911 68.868 -0.002 0.000 2.190 9 T HN 0.654 nan 8.240 nan 0.000 0.409 10 R N 0.122 120.621 120.500 -0.003 0.000 3.886 10 R HA 0.116 4.456 4.340 -0.000 0.000 0.485 10 R C -0.857 175.441 176.300 -0.003 0.000 0.294 10 R CA 0.737 56.835 56.100 -0.003 0.000 1.518 10 R CB -1.324 28.974 30.300 -0.003 0.000 1.161 10 R HN 0.962 nan 8.270 nan 0.000 0.516 11 N N -1.776 116.922 118.700 -0.004 0.000 4.107 11 N HA 0.215 4.955 4.740 -0.000 0.000 0.213 11 N C 0.244 175.751 175.510 -0.005 0.000 1.216 11 N CA 0.276 53.323 53.050 -0.004 0.000 0.925 11 N CB 1.251 39.736 38.487 -0.004 0.000 1.541 11 N HN 0.560 nan 8.380 nan 0.000 0.524 12 G N 1.228 110.025 108.800 -0.005 0.000 2.707 12 G HA2 0.138 4.098 3.960 -0.000 0.000 0.192 12 G HA3 0.138 4.098 3.960 -0.000 0.000 0.192 12 G C 0.536 175.432 174.900 -0.006 0.000 1.471 12 G CA 1.636 46.732 45.100 -0.007 0.000 0.865 12 G HN 0.713 nan 8.290 nan 0.000 0.529 13 R N -3.131 117.365 120.500 -0.007 0.000 4.217 13 R HA 0.144 4.484 4.340 -0.000 0.000 0.251 13 R C 0.930 177.226 176.300 -0.007 0.000 0.929 13 R CA 0.106 56.202 56.100 -0.006 0.000 0.710 13 R CB -0.703 29.592 30.300 -0.007 0.000 1.905 13 R HN 0.211 nan 8.270 nan 0.000 0.380 14 D N 0.634 121.029 120.400 -0.007 0.000 2.120 14 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 14 D C -0.217 176.078 176.300 -0.008 0.000 0.999 14 D CA 2.309 56.304 54.000 -0.007 0.000 0.903 14 D CB -0.422 40.373 40.800 -0.008 0.000 1.104 14 D HN 0.416 nan 8.370 nan 0.000 0.466 15 S N 0.920 116.613 115.700 -0.011 0.000 3.706 15 S HA -0.157 4.313 4.470 -0.000 0.000 0.363 15 S C 1.077 175.670 174.600 -0.011 0.000 0.999 15 S CA 0.552 58.745 58.200 -0.013 0.000 1.143 15 S CB -0.864 62.329 63.200 -0.012 0.000 0.902 15 S HN 0.281 nan 8.310 nan 0.000 0.476 16 E N 1.299 121.493 120.200 -0.011 0.000 2.164 16 E HA -0.295 4.055 4.350 -0.000 0.000 0.233 16 E C 1.123 177.718 176.600 -0.009 0.000 1.073 16 E CA 1.526 57.920 56.400 -0.010 0.000 0.941 16 E CB -1.189 28.503 29.700 -0.013 0.000 0.820 16 E HN 1.824 nan 8.360 nan 0.000 0.486 17 A N 1.811 124.623 122.820 -0.012 0.000 1.759 17 A HA -0.123 4.197 4.320 -0.000 0.000 0.234 17 A C 0.217 177.800 177.584 -0.002 0.000 1.288 17 A CA 1.688 53.719 52.037 -0.009 0.000 0.717 17 A CB -1.200 17.798 19.000 -0.004 0.000 1.193 17 A HN 0.301 nan 8.150 nan 0.000 0.250 18 K N -0.320 120.078 120.400 -0.003 0.000 2.491 18 K HA 0.660 4.980 4.320 -0.000 0.000 0.275 18 K C -0.871 175.739 176.600 0.017 0.000 0.982 18 K CA -0.787 55.506 56.287 0.010 0.000 0.794 18 K CB 0.551 33.055 32.500 0.007 0.000 1.488 18 K HN 0.431 nan 8.250 nan 0.000 0.360 19 R N 1.704 122.232 120.500 0.045 0.000 2.441 19 R HA 0.299 4.638 4.340 -0.000 0.000 0.300 19 R C -0.229 176.067 176.300 -0.005 0.000 1.284 19 R CA 0.182 56.328 56.100 0.077 0.000 1.069 19 R CB -0.607 29.808 30.300 0.191 0.000 1.087 19 R HN 0.313 nan 8.270 nan 0.000 0.519 20 L N 1.506 122.677 121.223 -0.086 0.000 2.968 20 L HA 0.346 4.686 4.340 -0.000 0.000 0.235 20 L C 0.779 177.400 176.870 -0.415 0.000 1.323 20 L CA -0.194 54.542 54.840 -0.174 0.000 1.159 20 L CB 0.219 42.188 42.059 -0.151 0.000 1.523 20 L HN 0.869 nan 8.230 nan 0.000 0.468 21 G N -0.012 108.551 108.800 -0.395 0.000 4.783 21 G HA2 0.054 4.014 3.960 -0.000 0.000 0.225 21 G HA3 0.054 4.014 3.960 -0.000 0.000 0.225 21 G C -0.008 174.834 174.900 -0.097 0.000 1.572 21 G CA -0.273 44.359 45.100 -0.781 0.000 1.037 21 G HN 0.061 nan 8.290 nan 0.000 0.487 22 V N 0.143 120.138 119.914 0.136 0.000 2.839 22 V HA 0.267 4.387 4.120 -0.000 0.000 0.296 22 V C 1.063 177.404 176.094 0.412 0.000 1.239 22 V CA 0.520 63.036 62.300 0.360 0.000 1.349 22 V CB 0.043 31.995 31.823 0.215 0.000 0.852 22 V HN 2.076 nan 8.190 nan 0.000 0.504 23 K N 1.756 122.521 120.400 0.608 0.000 2.275 23 K HA -0.307 4.013 4.320 -0.000 0.000 0.310 23 K C 0.166 176.942 176.600 0.294 0.000 1.588 23 K CA 1.220 57.786 56.287 0.465 0.000 0.826 23 K CB -0.724 31.943 32.500 0.279 0.000 0.952 23 K HN 1.667 nan 8.250 nan 0.000 0.889 24 R N 0.830 121.459 120.500 0.214 0.000 2.538 24 R HA 0.282 4.622 4.340 -0.000 0.000 0.273 24 R C -0.789 175.651 176.300 0.233 0.000 0.967 24 R CA 1.272 57.471 56.100 0.165 0.000 1.101 24 R CB -0.333 30.027 30.300 0.101 0.000 0.908 24 R HN 0.508 nan 8.270 nan 0.000 0.411 25 F N 1.378 121.343 119.950 0.025 0.000 2.715 25 F HA 0.452 4.979 4.527 -0.000 0.000 0.318 25 F C 1.377 177.181 175.800 0.007 0.000 1.141 25 F CA -0.016 57.995 58.000 0.018 0.000 0.950 25 F CB 1.435 40.442 39.000 0.012 0.000 1.374 25 F HN 0.565 nan 8.300 nan 0.000 0.477 26 G N 0.755 109.496 108.800 -0.098 0.000 2.562 26 G HA2 0.001 3.961 3.960 -0.000 0.000 0.223 26 G HA3 0.001 3.961 3.960 -0.000 0.000 0.223 26 G C 1.022 175.996 174.900 0.124 0.000 1.102 26 G CA 0.588 45.688 45.100 0.001 0.000 0.742 26 G HN 1.771 nan 8.290 nan 0.000 0.587 27 G N -0.036 108.911 108.800 0.244 0.000 2.352 27 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.283 27 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.283 27 G C 0.152 175.103 174.900 0.084 0.000 0.946 27 G CA 0.665 45.848 45.100 0.137 0.000 1.317 27 G HN 0.660 nan 8.290 nan 0.000 0.478 28 E N 0.047 120.294 120.200 0.079 0.000 2.435 28 E HA 0.467 4.817 4.350 -0.000 0.000 0.254 28 E C 1.900 178.516 176.600 0.027 0.000 1.289 28 E CA 0.056 56.483 56.400 0.045 0.000 0.983 28 E CB 0.149 29.871 29.700 0.037 0.000 1.010 28 E HN 0.146 nan 8.360 nan 0.000 0.509 29 S N -0.774 114.942 115.700 0.026 0.000 2.441 29 S HA -0.123 4.347 4.470 -0.000 0.000 0.242 29 S C 0.530 175.149 174.600 0.031 0.000 1.018 29 S CA 1.128 59.351 58.200 0.039 0.000 0.988 29 S CB -0.156 63.067 63.200 0.038 0.000 0.778 29 S HN 0.365 nan 8.310 nan 0.000 0.498 30 V N 1.206 121.090 119.914 -0.050 0.000 4.414 30 V HA 0.265 4.385 4.120 -0.000 0.000 0.281 30 V C -0.572 175.366 176.094 -0.260 0.000 0.943 30 V CA -0.430 61.740 62.300 -0.217 0.000 1.430 30 V CB -0.271 31.382 31.823 -0.284 0.000 0.637 30 V HN 0.223 nan 8.190 nan 0.000 0.476 31 L N 3.280 124.384 121.223 -0.198 0.000 2.928 31 L HA 0.708 5.048 4.340 -0.000 0.000 0.162 31 L C 1.897 178.619 176.870 -0.248 0.000 1.540 31 L CA 0.652 55.386 54.840 -0.176 0.000 1.836 31 L CB 0.194 42.183 42.059 -0.116 0.000 2.626 31 L HN 0.544 nan 8.230 nan 0.000 0.549 32 A N -1.296 121.391 122.820 -0.222 0.000 1.969 32 A HA 0.355 4.675 4.320 -0.000 0.000 0.205 32 A C 1.638 179.107 177.584 -0.192 0.000 1.364 32 A CA 0.881 52.796 52.037 -0.203 0.000 0.756 32 A CB -0.459 18.437 19.000 -0.173 0.000 0.988 32 A HN 0.951 nan 8.150 nan 0.000 0.490 33 G N -1.175 107.477 108.800 -0.246 0.000 2.530 33 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.247 33 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.247 33 G C 0.461 175.262 174.900 -0.165 0.000 1.067 33 G CA 1.334 46.288 45.100 -0.244 0.000 0.650 33 G HN 2.035 nan 8.290 nan 0.000 0.531 34 S N -1.649 113.984 115.700 -0.111 0.000 2.605 34 S HA 0.421 4.891 4.470 -0.000 0.000 0.324 34 S C 0.143 174.723 174.600 -0.032 0.000 0.978 34 S CA 0.438 58.617 58.200 -0.036 0.000 0.864 34 S CB 0.571 63.779 63.200 0.013 0.000 1.095 34 S HN 1.278 nan 8.310 nan 0.000 0.460 35 I N 5.327 125.882 120.570 -0.025 0.000 3.339 35 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 35 I C 0.342 176.461 176.117 0.002 0.000 1.201 35 I CA -0.173 61.116 61.300 -0.020 0.000 1.434 35 I CB 0.045 38.025 38.000 -0.033 0.000 1.152 35 I HN 0.841 nan 8.210 nan 0.000 0.443 36 I N 3.372 123.946 120.570 0.007 0.000 2.763 36 I HA -0.229 3.941 4.170 -0.000 0.000 0.135 36 I C 0.489 176.622 176.117 0.028 0.000 0.890 36 I CA -0.103 61.204 61.300 0.013 0.000 2.762 36 I CB -1.414 36.594 38.000 0.014 0.000 0.584 36 I HN 0.020 nan 8.210 nan 0.000 0.355 37 V N 6.428 126.361 119.914 0.032 0.000 3.923 37 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 37 V C 1.640 177.811 176.094 0.128 0.000 1.070 37 V CA -0.292 62.050 62.300 0.069 0.000 1.103 37 V CB 0.192 32.018 31.823 0.005 0.000 1.175 37 V HN 0.960 nan 8.190 nan 0.000 0.471 38 R N -0.834 119.829 120.500 0.272 0.000 3.610 38 R HA -0.211 4.129 4.340 -0.000 0.000 0.274 38 R C 0.044 176.385 176.300 0.068 0.000 1.123 38 R CA 1.299 57.549 56.100 0.250 0.000 0.747 38 R CB -2.168 28.178 30.300 0.078 0.000 1.149 38 R HN 1.008 nan 8.270 nan 0.000 0.471 39 Q N -0.484 119.286 119.800 -0.050 0.000 2.552 39 Q HA 0.653 4.993 4.340 -0.000 0.000 0.289 39 Q C -0.114 175.497 176.000 -0.649 0.000 1.097 39 Q CA -0.901 54.730 55.803 -0.286 0.000 0.812 39 Q CB 2.248 30.906 28.738 -0.132 0.000 1.460 39 Q HN 0.145 nan 8.270 nan 0.000 0.452 40 R N -0.098 120.079 120.500 -0.538 0.000 2.305 40 R HA 0.055 4.395 4.340 -0.000 0.000 0.040 40 R C 1.231 177.029 176.300 -0.837 0.000 0.818 40 R CA 1.028 56.660 56.100 -0.780 0.000 3.145 40 R CB -0.570 29.218 30.300 -0.853 0.000 1.118 40 R HN 0.811 nan 8.270 nan 0.000 0.538 41 G N -0.211 108.332 108.800 -0.428 0.000 2.539 41 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 41 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 41 G C 1.065 175.964 174.900 -0.002 0.000 1.141 41 G CA 1.128 46.180 45.100 -0.080 0.000 0.806 41 G HN 0.240 nan 8.290 nan 0.000 0.533 42 T N 0.506 115.015 114.554 -0.075 0.000 2.915 42 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 42 T C 0.547 175.260 174.700 0.020 0.000 1.071 42 T CA 0.921 63.010 62.100 -0.019 0.000 1.132 42 T CB 0.055 68.901 68.868 -0.037 0.000 0.878 42 T HN 0.007 nan 8.240 nan 0.000 0.479 43 K N 0.827 121.209 120.400 -0.031 0.000 2.793 43 K HA 0.269 4.589 4.320 -0.000 0.000 0.269 43 K C -1.693 174.861 176.600 -0.076 0.000 1.124 43 K CA -0.416 55.892 56.287 0.035 0.000 1.074 43 K CB 0.525 33.066 32.500 0.070 0.000 1.322 43 K HN 0.105 nan 8.250 nan 0.000 0.532 44 F N 4.625 124.464 119.950 -0.185 0.000 2.467 44 F HA 0.056 4.583 4.527 -0.000 0.000 0.362 44 F C 1.464 177.177 175.800 -0.144 0.000 1.090 44 F CA -0.014 57.761 58.000 -0.373 0.000 1.202 44 F CB 0.485 38.734 39.000 -1.251 0.000 1.113 44 F HN 0.376 nan 8.300 nan 0.000 0.541 45 H N 3.284 122.296 119.070 -0.097 0.000 3.001 45 H HA 0.552 5.108 4.556 -0.000 0.000 0.334 45 H C -0.242 175.221 175.328 0.225 0.000 1.034 45 H CA -0.426 55.652 56.048 0.050 0.000 1.420 45 H CB -0.069 29.706 29.762 0.021 0.000 1.405 45 H HN 0.755 nan 8.280 nan 0.000 0.593 46 A N 1.621 124.562 122.820 0.201 0.000 2.696 46 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 46 A C 0.340 177.997 177.584 0.121 0.000 1.043 46 A CA 0.180 52.329 52.037 0.187 0.000 0.574 46 A CB 0.075 19.337 19.000 0.437 0.000 1.509 46 A HN 1.849 nan 8.150 nan 0.000 0.670 47 G N -1.860 106.992 108.800 0.086 0.000 2.698 47 G HA2 0.308 4.268 3.960 -0.000 0.000 0.233 47 G HA3 0.308 4.268 3.960 -0.000 0.000 0.233 47 G C 1.163 176.087 174.900 0.040 0.000 1.352 47 G CA 1.224 46.356 45.100 0.053 0.000 0.879 47 G HN 2.412 nan 8.290 nan 0.000 0.567 48 A N 0.132 122.975 122.820 0.037 0.000 2.186 48 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 48 A C 1.405 179.017 177.584 0.047 0.000 1.159 48 A CA 2.331 54.389 52.037 0.035 0.000 0.680 48 A CB -0.706 18.317 19.000 0.038 0.000 0.787 48 A HN 1.662 nan 8.150 nan 0.000 0.467 49 N N -1.893 116.849 118.700 0.069 0.000 3.061 49 N HA 0.527 5.267 4.740 -0.000 0.000 0.346 49 N C 0.307 175.861 175.510 0.072 0.000 1.392 49 N CA 0.435 53.544 53.050 0.098 0.000 0.762 49 N CB 1.445 40.057 38.487 0.210 0.000 1.367 49 N HN 0.422 nan 8.380 nan 0.000 0.607 50 V N -5.638 114.330 119.914 0.090 0.000 5.995 50 V HA 0.387 4.507 4.120 -0.000 0.000 0.094 50 V C 1.518 177.714 176.094 0.170 0.000 1.062 50 V CA 0.575 62.941 62.300 0.110 0.000 0.844 50 V CB -1.423 30.422 31.823 0.036 0.000 1.188 50 V HN 0.942 nan 8.190 nan 0.000 0.695 51 G N 0.218 109.021 108.800 0.005 0.000 3.729 51 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.327 51 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.327 51 G C 1.675 176.646 174.900 0.120 0.000 1.293 51 G CA 2.290 47.475 45.100 0.141 0.000 1.011 51 G HN 2.382 nan 8.290 nan 0.000 0.673 52 C N 2.203 121.576 119.300 0.122 0.000 4.165 52 C HA 0.044 4.504 4.460 -0.000 0.000 0.299 52 C C 1.788 176.793 174.990 0.026 0.000 1.445 52 C CA 0.842 59.861 59.018 0.001 0.000 2.029 52 C CB -2.103 25.507 27.740 -0.216 0.000 1.288 52 C HN 2.456 nan 8.230 nan 0.000 0.752 53 G N 0.637 109.478 108.800 0.068 0.000 2.680 53 G HA2 0.247 4.207 3.960 -0.000 0.000 0.274 53 G HA3 0.247 4.207 3.960 -0.000 0.000 0.274 53 G C 0.859 175.737 174.900 -0.037 0.000 1.292 53 G CA 0.234 45.355 45.100 0.035 0.000 1.007 53 G HN 0.861 nan 8.290 nan 0.000 0.578 54 R N 0.094 120.553 120.500 -0.068 0.000 2.136 54 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 54 R C 1.853 177.968 176.300 -0.308 0.000 1.131 54 R CA 1.880 57.891 56.100 -0.148 0.000 0.937 54 R CB -0.444 29.795 30.300 -0.102 0.000 0.863 54 R HN 0.696 nan 8.270 nan 0.000 0.435 55 D N 0.034 120.305 120.400 -0.216 0.000 2.346 55 D HA -0.106 4.534 4.640 -0.000 0.000 0.248 55 D C 0.040 176.231 176.300 -0.182 0.000 1.173 55 D CA 0.216 54.070 54.000 -0.243 0.000 0.878 55 D CB -0.282 40.450 40.800 -0.115 0.000 0.919 55 D HN 0.372 nan 8.370 nan 0.000 0.513 56 H N -1.717 117.311 119.070 -0.071 0.000 4.724 56 H HA -0.198 4.358 4.556 -0.000 0.000 0.121 56 H C 0.000 175.283 175.328 -0.075 0.000 0.690 56 H CA 1.315 57.302 56.048 -0.102 0.000 1.226 56 H CB -2.559 27.127 29.762 -0.125 0.000 0.763 56 H HN 0.276 nan 8.280 nan 0.000 0.515 57 T N 4.788 119.372 114.554 0.050 0.000 2.542 57 T HA -0.000 4.350 4.350 -0.000 0.000 0.246 57 T C 1.063 175.785 174.700 0.037 0.000 1.052 57 T CA -0.135 61.977 62.100 0.019 0.000 1.251 57 T CB -0.065 68.795 68.868 -0.013 0.000 1.031 57 T HN 0.098 nan 8.240 nan 0.000 0.498 58 L N 4.356 125.595 121.223 0.027 0.000 2.525 58 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 58 L C 1.065 177.982 176.870 0.079 0.000 1.218 58 L CA 0.246 55.122 54.840 0.060 0.000 0.878 58 L CB -0.814 41.258 42.059 0.022 0.000 1.127 58 L HN 0.533 nan 8.230 nan 0.000 0.492 59 F N 2.461 122.404 119.950 -0.011 0.000 1.996 59 F HA 0.272 4.799 4.527 -0.000 0.000 0.241 59 F C 0.929 176.710 175.800 -0.031 0.000 1.049 59 F CA 0.951 58.943 58.000 -0.014 0.000 1.222 59 F CB 0.449 39.453 39.000 0.008 0.000 1.834 59 F HN 0.529 nan 8.300 nan 0.000 0.508 60 A N 0.878 123.741 122.820 0.072 0.000 2.307 60 A HA 0.253 4.573 4.320 -0.000 0.000 0.227 60 A C 0.045 177.721 177.584 0.152 0.000 2.319 60 A CA -0.651 51.398 52.037 0.019 0.000 1.868 60 A CB -0.919 17.989 19.000 -0.153 0.000 0.663 60 A HN 0.511 nan 8.150 nan 0.000 0.871 61 K N 0.612 121.301 120.400 0.482 0.000 2.168 61 K HA 0.430 4.750 4.320 -0.000 0.000 0.244 61 K C 1.122 177.825 176.600 0.172 0.000 1.065 61 K CA 0.639 57.154 56.287 0.380 0.000 0.808 61 K CB 0.121 32.765 32.500 0.239 0.000 1.080 61 K HN 1.720 nan 8.250 nan 0.000 0.526 62 A N 2.336 125.234 122.820 0.130 0.000 2.075 62 A HA -0.208 4.112 4.320 -0.000 0.000 0.325 62 A C -0.510 177.113 177.584 0.065 0.000 0.866 62 A CA 0.783 52.868 52.037 0.080 0.000 1.441 62 A CB -0.942 18.093 19.000 0.059 0.000 0.648 62 A HN 0.627 nan 8.150 nan 0.000 0.243 63 D N 1.304 121.736 120.400 0.053 0.000 2.601 63 D HA 0.344 4.984 4.640 -0.000 0.000 0.229 63 D C 0.693 177.018 176.300 0.043 0.000 1.140 63 D CA 2.019 56.046 54.000 0.045 0.000 0.862 63 D CB 0.467 41.289 40.800 0.036 0.000 1.192 63 D HN 1.542 nan 8.370 nan 0.000 0.480 64 G N 0.650 109.477 108.800 0.045 0.000 2.352 64 G HA2 0.050 4.010 3.960 -0.000 0.000 0.305 64 G HA3 0.050 4.010 3.960 -0.000 0.000 0.305 64 G C -0.742 174.188 174.900 0.049 0.000 1.537 64 G CA -1.012 44.113 45.100 0.041 0.000 0.959 64 G HN 0.326 nan 8.290 nan 0.000 0.668 65 K N -0.744 119.683 120.400 0.045 0.000 2.339 65 K HA 0.360 4.680 4.320 -0.000 0.000 0.260 65 K C 0.295 176.929 176.600 0.058 0.000 0.989 65 K CA -0.063 56.257 56.287 0.056 0.000 0.888 65 K CB 0.665 33.194 32.500 0.047 0.000 0.983 65 K HN 0.313 nan 8.250 nan 0.000 0.515 66 V N 1.788 121.745 119.914 0.072 0.000 2.547 66 V HA 0.121 4.241 4.120 -0.000 0.000 0.299 66 V C 0.776 176.909 176.094 0.066 0.000 1.040 66 V CA -0.487 61.836 62.300 0.038 0.000 0.913 66 V CB 1.614 33.447 31.823 0.017 0.000 0.992 66 V HN 0.749 nan 8.190 nan 0.000 0.449 67 K N 2.540 122.968 120.400 0.047 0.000 2.273 67 K HA 0.339 4.659 4.320 -0.000 0.000 0.206 67 K C -0.039 176.702 176.600 0.235 0.000 1.072 67 K CA 0.192 56.546 56.287 0.112 0.000 0.953 67 K CB 0.027 32.576 32.500 0.082 0.000 1.043 67 K HN 0.352 nan 8.250 nan 0.000 0.477 68 F N 1.925 121.923 119.950 0.081 0.000 2.347 68 F HA -0.208 4.319 4.527 -0.000 0.000 0.381 68 F C -0.359 175.493 175.800 0.086 0.000 1.130 68 F CA 0.382 58.433 58.000 0.085 0.000 1.275 68 F CB -1.073 37.969 39.000 0.070 0.000 1.857 68 F HN 0.220 nan 8.300 nan 0.000 0.781 69 E N 0.280 120.664 120.200 0.306 0.000 2.561 69 E HA 0.717 5.067 4.350 -0.000 0.000 0.254 69 E C -0.298 176.436 176.600 0.223 0.000 1.213 69 E CA -0.733 55.793 56.400 0.210 0.000 0.995 69 E CB 2.287 32.071 29.700 0.141 0.000 1.233 69 E HN 0.190 nan 8.360 nan 0.000 0.556 70 V N 1.643 121.645 119.914 0.148 0.000 3.829 70 V HA 0.199 4.319 4.120 -0.000 0.000 0.409 70 V C -1.703 174.434 176.094 0.072 0.000 1.319 70 V CA -0.232 62.151 62.300 0.138 0.000 1.906 70 V CB 0.255 32.139 31.823 0.101 0.000 0.812 70 V HN 0.451 nan 8.190 nan 0.000 0.520 71 K N 1.368 121.785 120.400 0.028 0.000 2.400 71 K HA 1.019 5.339 4.320 -0.000 0.000 0.246 71 K C -0.022 176.500 176.600 -0.130 0.000 0.995 71 K CA 0.181 56.434 56.287 -0.057 0.000 0.840 71 K CB 1.977 34.416 32.500 -0.102 0.000 1.293 71 K HN 1.215 nan 8.250 nan 0.000 0.445 72 G N 1.144 109.867 108.800 -0.128 0.000 2.650 72 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 72 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 72 G C -2.857 172.006 174.900 -0.063 0.000 1.205 72 G CA -1.305 43.706 45.100 -0.149 0.000 0.781 72 G HN 0.379 nan 8.290 nan 0.000 0.648 73 P HA 0.211 nan 4.420 nan 0.000 0.267 73 P C 0.482 177.776 177.300 -0.009 0.000 1.195 73 P CA 0.734 63.817 63.100 -0.028 0.000 0.773 73 P CB 0.160 31.842 31.700 -0.030 0.000 0.837 74 K N 0.730 121.132 120.400 0.003 0.000 3.020 74 K HA -0.407 3.913 4.320 -0.000 0.000 0.266 74 K C 0.862 177.480 176.600 0.031 0.000 1.067 74 K CA 1.084 57.382 56.287 0.017 0.000 0.780 74 K CB -2.210 30.302 32.500 0.021 0.000 1.220 74 K HN 0.760 nan 8.250 nan 0.000 0.483 75 N N 0.518 119.236 118.700 0.030 0.000 3.788 75 N HA -0.370 4.370 4.740 -0.000 0.000 0.214 75 N C -1.270 174.297 175.510 0.095 0.000 0.294 75 N CA 2.144 55.225 53.050 0.052 0.000 2.466 75 N CB -0.455 38.065 38.487 0.054 0.000 1.407 75 N HN 0.438 nan 8.380 nan 0.000 0.362 76 R N 0.408 120.973 120.500 0.108 0.000 1.324 76 R HA -0.171 4.169 4.340 -0.000 0.000 0.410 76 R C 0.337 176.799 176.300 0.270 0.000 1.331 76 R CA 1.011 57.196 56.100 0.142 0.000 1.209 76 R CB -0.466 29.834 30.300 -0.000 0.000 3.484 76 R HN 0.562 nan 8.270 nan 0.000 0.489 77 K N 2.236 122.781 120.400 0.242 0.000 1.970 77 K HA 0.041 4.361 4.320 -0.000 0.000 0.225 77 K C 0.027 176.877 176.600 0.416 0.000 1.045 77 K CA 2.067 58.511 56.287 0.263 0.000 1.002 77 K CB -0.222 32.406 32.500 0.212 0.000 0.743 77 K HN 0.456 nan 8.250 nan 0.000 0.445 78 F N -1.574 118.543 119.950 0.279 0.000 2.145 78 F HA -0.138 4.389 4.527 -0.000 0.000 0.508 78 F C -0.545 175.369 175.800 0.191 0.000 1.275 78 F CA -0.018 58.120 58.000 0.230 0.000 1.633 78 F CB -0.932 38.131 39.000 0.105 0.000 2.610 78 F HN 0.030 nan 8.300 nan 0.000 0.724 79 I N 3.457 124.203 120.570 0.293 0.000 2.441 79 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 79 I C 0.020 176.188 176.117 0.085 0.000 0.994 79 I CA -0.407 60.953 61.300 0.100 0.000 1.144 79 I CB 2.064 39.990 38.000 -0.124 0.000 1.314 79 I HN 0.463 nan 8.210 nan 0.000 0.445 80 S N 5.795 121.512 115.700 0.028 0.000 2.627 80 S HA 0.724 5.194 4.470 -0.000 0.000 0.283 80 S C -0.594 174.006 174.600 0.000 0.000 1.127 80 S CA -0.663 57.559 58.200 0.036 0.000 0.863 80 S CB 2.422 65.657 63.200 0.058 0.000 1.121 80 S HN 0.580 nan 8.310 nan 0.000 0.479 81 I N -0.283 120.298 120.570 0.018 0.000 2.542 81 I HA 0.446 4.616 4.170 -0.000 0.000 0.278 81 I C 0.304 176.440 176.117 0.031 0.000 1.069 81 I CA -0.756 60.556 61.300 0.020 0.000 1.100 81 I CB 0.945 38.958 38.000 0.021 0.000 1.204 81 I HN 0.669 nan 8.210 nan 0.000 0.470 82 E N 5.273 125.492 120.200 0.032 0.000 3.368 82 E HA 0.424 4.774 4.350 -0.000 0.000 0.320 82 E C 0.004 176.622 176.600 0.029 0.000 1.507 82 E CA -0.691 55.726 56.400 0.029 0.000 1.600 82 E CB 0.426 30.143 29.700 0.029 0.000 1.117 82 E HN 0.647 nan 8.360 nan 0.000 0.726 83 A N 0.454 123.289 122.820 0.025 0.000 2.306 83 A HA 0.345 4.665 4.320 -0.000 0.000 0.314 83 A C -0.129 177.469 177.584 0.023 0.000 1.164 83 A CA -0.519 51.532 52.037 0.024 0.000 0.822 83 A CB 0.503 19.515 19.000 0.019 0.000 1.130 83 A HN 0.609 nan 8.150 nan 0.000 0.496 84 E N 0.000 120.214 120.200 0.023 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.411 56.400 0.018 0.000 0.976 84 E CB 0.000 29.712 29.700 0.020 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440