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 2h9d_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTPEDCTGLA DIREAIDRID LDIVQALGRR MDYVKAASRF XXXXXXIPAP DATA SEQUENCE ERVAAMLPER ARWAEENGLD APFVEGLFAQ IIHWYIAEQI KYW 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 T N -1.168 113.388 114.554 0.002 0.000 2.802 3 T HA 0.119 4.509 4.350 0.067 0.000 0.305 3 T C -1.841 172.861 174.700 0.003 0.000 1.053 3 T CA -1.023 61.079 62.100 0.003 0.000 1.058 3 T CB 0.358 69.228 68.868 0.002 0.000 0.988 3 T HN 0.189 nan 8.240 nan 0.000 0.539 4 P HA -0.138 nan 4.420 nan 0.000 0.216 4 P C 1.459 178.761 177.300 0.004 0.000 1.153 4 P CA 1.470 64.573 63.100 0.005 0.000 0.858 4 P CB -0.078 31.625 31.700 0.006 0.000 0.789 5 E N -1.054 119.147 120.200 0.003 0.000 2.427 5 E HA -0.119 4.272 4.350 0.067 0.000 0.196 5 E C 0.665 177.266 176.600 0.002 0.000 1.028 5 E CA 0.824 57.225 56.400 0.002 0.000 0.864 5 E CB -0.639 29.062 29.700 0.002 0.000 0.813 5 E HN 0.181 nan 8.360 nan 0.000 0.514 6 D N 0.338 120.739 120.400 0.002 0.000 2.339 6 D HA 0.079 4.759 4.640 0.067 0.000 0.217 6 D C -0.356 175.945 176.300 0.002 0.000 1.050 6 D CA -0.061 53.940 54.000 0.002 0.000 0.856 6 D CB 0.018 40.819 40.800 0.002 0.000 0.922 6 D HN 0.166 nan 8.370 nan 0.000 0.518 7 C N 1.627 120.929 119.300 0.002 0.000 2.627 7 C HA 0.142 4.642 4.460 0.067 0.000 0.404 7 C C 2.194 177.185 174.990 0.002 0.000 1.340 7 C CA -0.097 58.922 59.018 0.002 0.000 1.758 7 C CB 0.076 27.818 27.740 0.003 0.000 2.501 7 C HN 0.403 nan 8.230 nan 0.000 0.588 8 T N 0.565 115.120 114.554 0.002 0.000 3.067 8 T HA 0.360 4.751 4.350 0.067 0.000 0.257 8 T C 0.774 175.475 174.700 0.001 0.000 1.105 8 T CA 0.664 62.765 62.100 0.001 0.000 1.104 8 T CB 0.195 69.064 68.868 0.001 0.000 0.925 8 T HN 0.948 nan 8.240 nan 0.000 0.498 9 G N -0.139 108.662 108.800 0.001 0.000 2.554 9 G HA2 0.485 4.486 3.960 0.067 0.000 0.306 9 G HA3 0.485 4.486 3.960 0.067 0.000 0.306 9 G C -0.024 174.877 174.900 0.002 0.000 1.320 9 G CA -0.693 44.407 45.100 0.001 0.000 0.800 9 G HN 0.150 nan 8.290 nan 0.000 0.481 10 L N 0.594 121.818 121.223 0.001 0.000 2.265 10 L HA -0.025 4.356 4.340 0.067 0.000 0.215 10 L C 3.124 179.995 176.870 0.002 0.000 1.117 10 L CA 1.489 56.330 54.840 0.002 0.000 0.782 10 L CB -0.371 41.688 42.059 0.001 0.000 0.914 10 L HN 0.660 nan 8.230 nan 0.000 0.441 11 A N 0.168 122.989 122.820 0.002 0.000 1.855 11 A HA -0.205 4.155 4.320 0.067 0.000 0.215 11 A C 1.968 179.553 177.584 0.003 0.000 1.191 11 A CA 1.824 53.862 52.037 0.002 0.000 0.613 11 A CB -0.417 18.584 19.000 0.002 0.000 0.829 11 A HN 0.340 nan 8.150 nan 0.000 0.442 12 D N 0.102 120.503 120.400 0.003 0.000 2.144 12 D HA -0.110 4.571 4.640 0.067 0.000 0.200 12 D C 1.974 178.276 176.300 0.004 0.000 0.978 12 D CA 0.917 54.919 54.000 0.003 0.000 0.833 12 D CB -0.295 40.506 40.800 0.003 0.000 0.961 12 D HN 0.308 nan 8.370 nan 0.000 0.470 13 I N 1.300 121.873 120.570 0.004 0.000 2.127 13 I HA -0.238 3.973 4.170 0.067 0.000 0.241 13 I C 2.423 178.544 176.117 0.005 0.000 1.075 13 I CA 1.248 62.551 61.300 0.005 0.000 1.334 13 I CB -0.838 37.165 38.000 0.004 0.000 1.040 13 I HN -0.002 nan 8.210 nan 0.000 0.405 14 R N 0.263 120.766 120.500 0.004 0.000 2.120 14 R HA -0.205 4.175 4.340 0.067 0.000 0.234 14 R C 2.158 178.461 176.300 0.005 0.000 1.123 14 R CA 1.226 57.329 56.100 0.005 0.000 0.975 14 R CB -0.238 30.064 30.300 0.004 0.000 0.866 14 R HN 0.315 nan 8.270 nan 0.000 0.446 15 E N 1.175 121.377 120.200 0.005 0.000 2.106 15 E HA -0.101 4.289 4.350 0.067 0.000 0.192 15 E C 1.762 178.366 176.600 0.006 0.000 0.984 15 E CA 1.598 58.001 56.400 0.005 0.000 0.806 15 E CB -0.135 29.568 29.700 0.004 0.000 0.750 15 E HN 0.281 nan 8.360 nan 0.000 0.458 16 A N 0.478 123.302 122.820 0.006 0.000 1.930 16 A HA -0.059 4.301 4.320 0.067 0.000 0.217 16 A C 2.369 179.959 177.584 0.009 0.000 1.175 16 A CA 1.327 53.369 52.037 0.007 0.000 0.627 16 A CB -0.577 18.427 19.000 0.007 0.000 0.815 16 A HN 0.356 nan 8.150 nan 0.000 0.443 17 I N -0.282 120.294 120.570 0.009 0.000 2.353 17 I HA -0.180 4.031 4.170 0.067 0.000 0.248 17 I C 1.641 177.765 176.117 0.011 0.000 1.119 17 I CA 1.202 62.509 61.300 0.011 0.000 1.417 17 I CB -0.351 37.656 38.000 0.011 0.000 1.078 17 I HN 0.232 nan 8.210 nan 0.000 0.421 18 D N 0.527 120.932 120.400 0.009 0.000 2.144 18 D HA -0.186 4.494 4.640 0.067 0.000 0.200 18 D C 2.155 178.461 176.300 0.009 0.000 0.978 18 D CA 0.928 54.933 54.000 0.008 0.000 0.833 18 D CB -0.200 40.604 40.800 0.006 0.000 0.961 18 D HN 0.115 nan 8.370 nan 0.000 0.470 19 R N 1.158 121.663 120.500 0.009 0.000 2.073 19 R HA -0.033 4.347 4.340 0.067 0.000 0.234 19 R C 2.238 178.545 176.300 0.011 0.000 1.134 19 R CA 1.045 57.150 56.100 0.009 0.000 0.952 19 R CB -0.886 29.419 30.300 0.008 0.000 0.850 19 R HN 0.168 nan 8.270 nan 0.000 0.433 20 I N 0.634 121.212 120.570 0.012 0.000 2.226 20 I HA -0.247 3.963 4.170 0.067 0.000 0.245 20 I C 1.415 177.541 176.117 0.015 0.000 1.100 20 I CA 1.588 62.896 61.300 0.014 0.000 1.374 20 I CB -0.377 37.632 38.000 0.016 0.000 1.057 20 I HN 0.196 nan 8.210 nan 0.000 0.413 21 D N 0.578 120.986 120.400 0.013 0.000 2.178 21 D HA -0.152 4.529 4.640 0.067 0.000 0.202 21 D C 1.974 178.281 176.300 0.011 0.000 0.974 21 D CA 0.972 54.978 54.000 0.011 0.000 0.841 21 D CB -0.196 40.610 40.800 0.009 0.000 0.953 21 D HN 0.177 nan 8.370 nan 0.000 0.478 22 L N 0.966 122.196 121.223 0.012 0.000 2.056 22 L HA -0.124 4.257 4.340 0.067 0.000 0.207 22 L C 1.404 178.285 176.870 0.019 0.000 1.078 22 L CA 1.743 56.592 54.840 0.014 0.000 0.749 22 L CB -0.404 41.663 42.059 0.013 0.000 0.901 22 L HN -0.174 nan 8.230 nan 0.000 0.433 23 D N -0.165 120.246 120.400 0.018 0.000 2.133 23 D HA -0.223 4.457 4.640 0.067 0.000 0.195 23 D C 2.302 178.619 176.300 0.028 0.000 0.997 23 D CA 1.924 55.937 54.000 0.022 0.000 0.840 23 D CB -0.121 40.690 40.800 0.018 0.000 0.947 23 D HN 0.453 nan 8.370 nan 0.000 0.452 24 I N 0.253 120.837 120.570 0.023 0.000 2.252 24 I HA -0.205 4.005 4.170 0.067 0.000 0.245 24 I C 2.411 178.545 176.117 0.028 0.000 1.102 24 I CA 0.492 61.806 61.300 0.023 0.000 1.385 24 I CB -0.086 37.919 38.000 0.007 0.000 1.064 24 I HN -0.116 nan 8.210 nan 0.000 0.414 25 V N 0.539 120.468 119.914 0.024 0.000 2.343 25 V HA -0.299 3.861 4.120 0.067 0.000 0.247 25 V C 2.398 178.521 176.094 0.050 0.000 1.051 25 V CA 1.807 64.126 62.300 0.032 0.000 1.036 25 V CB -0.765 31.071 31.823 0.021 0.000 0.654 25 V HN 0.482 nan 8.190 nan 0.000 0.451 26 Q N -0.226 119.601 119.800 0.044 0.000 2.124 26 Q HA -0.146 4.234 4.340 0.067 0.000 0.202 26 Q C 2.432 178.475 176.000 0.073 0.000 0.977 26 Q CA 1.637 57.471 55.803 0.051 0.000 0.850 26 Q CB -0.385 28.377 28.738 0.041 0.000 0.901 26 Q HN 0.683 nan 8.270 nan 0.000 0.429 27 A N 1.031 123.895 122.820 0.073 0.000 1.902 27 A HA -0.143 4.218 4.320 0.067 0.000 0.217 27 A C 2.071 179.734 177.584 0.131 0.000 1.181 27 A CA 1.020 53.114 52.037 0.094 0.000 0.623 27 A CB -0.643 18.403 19.000 0.076 0.000 0.818 27 A HN 0.277 nan 8.150 nan 0.000 0.443 28 L N -0.662 120.635 121.223 0.125 0.000 2.131 28 L HA -0.124 4.257 4.340 0.067 0.000 0.210 28 L C 2.777 179.793 176.870 0.244 0.000 1.092 28 L CA 0.952 55.909 54.840 0.195 0.000 0.759 28 L CB -0.716 41.442 42.059 0.165 0.000 0.903 28 L HN 0.504 nan 8.230 nan 0.000 0.435 29 G N -0.263 108.628 108.800 0.151 0.000 2.404 29 G HA2 -0.209 3.791 3.960 0.067 0.000 0.215 29 G HA3 -0.209 3.791 3.960 0.067 0.000 0.215 29 G C 1.739 176.710 174.900 0.118 0.000 1.174 29 G CA 0.301 45.467 45.100 0.110 0.000 0.780 29 G HN 0.242 nan 8.290 nan 0.000 0.537 30 R N -0.167 120.415 120.500 0.137 0.000 2.081 30 R HA -0.013 4.367 4.340 0.067 0.000 0.235 30 R C 2.646 179.122 176.300 0.293 0.000 1.131 30 R CA 1.117 57.316 56.100 0.165 0.000 0.960 30 R CB -0.331 30.092 30.300 0.205 0.000 0.856 30 R HN 0.265 nan 8.270 nan 0.000 0.436 31 R N 0.533 121.228 120.500 0.325 0.000 2.103 31 R HA -0.196 4.184 4.340 0.067 0.000 0.242 31 R C 2.185 178.749 176.300 0.441 0.000 1.142 31 R CA 1.841 58.177 56.100 0.394 0.000 0.960 31 R CB -0.154 30.336 30.300 0.316 0.000 0.858 31 R HN 0.072 nan 8.270 nan 0.000 0.439 32 M N 1.081 120.894 119.600 0.355 0.000 2.175 32 M HA -0.109 4.412 4.480 0.067 0.000 0.264 32 M C 1.017 177.318 176.300 0.002 0.000 1.063 32 M CA 1.708 57.073 55.300 0.107 0.000 1.119 32 M CB -0.119 32.410 32.600 -0.118 0.000 1.377 32 M HN 0.064 nan 8.290 nan 0.000 0.415 33 D N -1.051 119.342 120.400 -0.011 0.000 2.178 33 D HA -0.182 4.499 4.640 0.067 0.000 0.201 33 D C 1.837 178.044 176.300 -0.155 0.000 0.980 33 D CA 1.505 55.424 54.000 -0.135 0.000 0.842 33 D CB -0.426 40.254 40.800 -0.200 0.000 0.948 33 D HN 0.483 nan 8.370 nan 0.000 0.472 34 Y N 0.432 120.763 120.300 0.051 0.000 2.263 34 Y HA -0.109 4.481 4.550 0.066 0.000 0.292 34 Y C 2.524 178.469 175.900 0.076 0.000 1.130 34 Y CA 0.369 58.512 58.100 0.073 0.000 1.179 34 Y CB -0.158 38.356 38.460 0.090 0.000 0.998 34 Y HN -0.183 nan 8.280 nan 0.000 0.532 35 V N 0.146 120.195 119.914 0.226 0.000 2.427 35 V HA -0.275 3.886 4.120 0.067 0.000 0.248 35 V C 1.999 178.115 176.094 0.037 0.000 1.051 35 V CA 1.790 64.185 62.300 0.159 0.000 1.048 35 V CB -0.436 31.511 31.823 0.207 0.000 0.666 35 V HN 0.348 nan 8.190 nan 0.000 0.456 36 K N 0.374 120.706 120.400 -0.113 0.000 2.057 36 K HA -0.060 4.300 4.320 0.067 0.000 0.206 36 K C 2.301 178.863 176.600 -0.063 0.000 1.050 36 K CA 1.381 57.472 56.287 -0.327 0.000 0.935 36 K CB -0.410 31.672 32.500 -0.695 0.000 0.715 36 K HN 0.447 nan 8.250 nan 0.000 0.439 37 A N 1.469 124.283 122.820 -0.011 0.000 2.019 37 A HA -0.108 4.253 4.320 0.067 0.000 0.219 37 A C 2.302 179.967 177.584 0.134 0.000 1.164 37 A CA 1.722 53.792 52.037 0.057 0.000 0.644 37 A CB -0.585 18.444 19.000 0.048 0.000 0.805 37 A HN 0.337 nan 8.150 nan 0.000 0.449 38 A N -0.364 122.575 122.820 0.198 0.000 2.019 38 A HA -0.039 4.321 4.320 0.067 0.000 0.219 38 A C 2.337 180.059 177.584 0.230 0.000 1.164 38 A CA 1.785 54.008 52.037 0.309 0.000 0.644 38 A CB -0.789 18.360 19.000 0.249 0.000 0.805 38 A HN 0.457 nan 8.150 nan 0.000 0.449 39 S N 0.154 115.947 115.700 0.156 0.000 2.392 39 S HA -0.257 4.253 4.470 0.067 0.000 0.232 39 S C 1.810 176.441 174.600 0.052 0.000 1.041 39 S CA 1.706 60.000 58.200 0.156 0.000 1.026 39 S CB -0.414 62.965 63.200 0.298 0.000 0.845 39 S HN 0.696 nan 8.310 nan 0.000 0.465 40 R N -0.030 120.395 120.500 -0.126 0.000 2.371 40 R HA -0.038 4.343 4.340 0.067 0.000 0.226 40 R C -0.069 175.873 176.300 -0.597 0.000 1.132 40 R CA 0.774 56.623 56.100 -0.418 0.000 1.027 40 R CB -0.390 29.492 30.300 -0.698 0.000 0.848 40 R HN 0.379 nan 8.270 nan 0.000 0.479 49 P HA 0.465 nan 4.420 nan 0.000 0.275 49 P C -0.402 176.904 177.300 0.009 0.000 1.227 49 P CA -0.283 62.830 63.100 0.022 0.000 0.781 49 P CB 1.384 33.102 31.700 0.030 0.000 0.906 50 A N 4.687 127.508 122.820 0.002 0.000 2.366 50 A HA 0.320 4.680 4.320 0.067 0.000 0.249 50 A C -1.255 176.327 177.584 -0.003 0.000 1.084 50 A CA -1.146 50.889 52.037 -0.004 0.000 0.794 50 A CB -0.659 18.336 19.000 -0.008 0.000 1.034 50 A HN 0.374 nan 8.150 nan 0.000 0.491 51 P HA -0.163 nan 4.420 nan 0.000 0.218 51 P C 0.706 178.000 177.300 -0.011 0.000 1.146 51 P CA 1.536 64.634 63.100 -0.003 0.000 0.813 51 P CB 0.232 31.930 31.700 -0.003 0.000 0.778 52 E N -1.041 119.150 120.200 -0.015 0.000 2.072 52 E HA -0.160 4.231 4.350 0.067 0.000 0.190 52 E C 2.079 178.662 176.600 -0.028 0.000 0.982 52 E CA 0.876 57.264 56.400 -0.022 0.000 0.803 52 E CB -0.586 29.101 29.700 -0.020 0.000 0.755 52 E HN 0.053 nan 8.360 nan 0.000 0.453 53 R N 0.755 121.241 120.500 -0.024 0.000 2.073 53 R HA -0.084 4.296 4.340 0.067 0.000 0.234 53 R C 1.919 178.197 176.300 -0.037 0.000 1.134 53 R CA 1.345 57.427 56.100 -0.029 0.000 0.952 53 R CB -0.853 29.437 30.300 -0.017 0.000 0.850 53 R HN 0.103 nan 8.270 nan 0.000 0.433 54 V N 1.156 121.056 119.914 -0.023 0.000 2.332 54 V HA -0.216 3.945 4.120 0.067 0.000 0.248 54 V C 2.419 178.486 176.094 -0.045 0.000 1.055 54 V CA 2.020 64.306 62.300 -0.023 0.000 1.038 54 V CB -1.123 30.701 31.823 0.002 0.000 0.651 54 V HN 0.565 nan 8.190 nan 0.000 0.450 55 A N -0.280 122.516 122.820 -0.041 0.000 2.019 55 A HA -0.044 4.317 4.320 0.067 0.000 0.219 55 A C 2.332 179.871 177.584 -0.075 0.000 1.164 55 A CA 1.989 53.995 52.037 -0.051 0.000 0.644 55 A CB -0.526 18.450 19.000 -0.039 0.000 0.805 55 A HN 0.581 nan 8.150 nan 0.000 0.449 56 A N -0.876 121.895 122.820 -0.081 0.000 1.935 56 A HA 0.120 4.481 4.320 0.067 0.000 0.214 56 A C 2.175 179.662 177.584 -0.162 0.000 1.178 56 A CA 1.253 53.227 52.037 -0.106 0.000 0.640 56 A CB -0.412 18.536 19.000 -0.086 0.000 0.825 56 A HN 0.479 nan 8.150 nan 0.000 0.447 57 M N -0.347 119.160 119.600 -0.156 0.000 2.086 57 M HA -0.105 4.416 4.480 0.067 0.000 0.261 57 M C 2.083 178.204 176.300 -0.298 0.000 1.067 57 M CA 1.460 56.625 55.300 -0.225 0.000 1.116 57 M CB -0.534 31.977 32.600 -0.149 0.000 1.348 57 M HN 0.360 nan 8.290 nan 0.000 0.407 58 L N -0.621 120.483 121.223 -0.199 0.000 2.017 58 L HA -0.151 4.230 4.340 0.067 0.000 0.208 58 L C -0.481 176.251 176.870 -0.230 0.000 1.073 58 L CA 1.391 56.119 54.840 -0.186 0.000 0.745 58 L CB -2.092 39.911 42.059 -0.094 0.000 0.894 58 L HN 0.160 nan 8.230 nan 0.000 0.432 59 P HA -0.179 nan 4.420 nan 0.000 0.218 59 P C 1.358 178.472 177.300 -0.310 0.000 1.149 59 P CA 1.196 64.176 63.100 -0.201 0.000 0.817 59 P CB 0.116 31.725 31.700 -0.152 0.000 0.785 60 E N -0.274 119.653 120.200 -0.454 0.000 2.107 60 E HA -0.149 4.241 4.350 0.067 0.000 0.191 60 E C 2.004 177.908 176.600 -1.159 0.000 0.982 60 E CA 0.836 56.788 56.400 -0.746 0.000 0.809 60 E CB -0.082 29.130 29.700 -0.814 0.000 0.756 60 E HN 0.030 nan 8.360 nan 0.000 0.459 61 R N -0.138 119.784 120.500 -0.962 0.000 2.115 61 R HA -0.001 4.379 4.340 0.067 0.000 0.226 61 R C 2.239 178.344 176.300 -0.325 0.000 1.100 61 R CA 0.973 56.607 56.100 -0.777 0.000 0.980 61 R CB -0.131 29.709 30.300 -0.768 0.000 0.875 61 R HN 0.158 nan 8.270 nan 0.000 0.445 62 A N 0.964 123.628 122.820 -0.260 0.000 1.873 62 A HA -0.175 4.186 4.320 0.067 0.000 0.215 62 A C 2.083 179.625 177.584 -0.070 0.000 1.186 62 A CA 1.264 53.237 52.037 -0.106 0.000 0.616 62 A CB -0.448 18.496 19.000 -0.093 0.000 0.823 62 A HN 0.210 nan 8.150 nan 0.000 0.442 63 R N -1.422 118.993 120.500 -0.142 0.000 2.091 63 R HA -0.194 4.186 4.340 0.067 0.000 0.238 63 R C 1.933 178.292 176.300 0.097 0.000 1.136 63 R CA 1.849 57.916 56.100 -0.055 0.000 0.959 63 R CB -0.307 29.923 30.300 -0.117 0.000 0.856 63 R HN 0.689 nan 8.270 nan 0.000 0.437 64 W N 0.275 121.533 121.300 -0.070 0.000 2.358 64 W HA -0.033 4.652 4.660 0.042 0.000 0.303 64 W C 2.387 178.887 176.519 -0.033 0.000 1.208 64 W CA 0.808 58.113 57.345 -0.067 0.000 1.274 64 W CB -1.169 28.222 29.460 -0.116 0.000 1.138 64 W HN 0.264 nan 8.180 nan 0.000 0.515 65 A N 0.558 123.501 122.820 0.204 0.000 1.883 65 A HA -0.255 4.105 4.320 0.067 0.000 0.217 65 A C 1.934 179.587 177.584 0.116 0.000 1.186 65 A CA 2.110 54.236 52.037 0.147 0.000 0.624 65 A CB -0.857 18.213 19.000 0.118 0.000 0.822 65 A HN 0.404 nan 8.150 nan 0.000 0.444 66 E N -0.803 119.454 120.200 0.094 0.000 2.051 66 E HA -0.230 4.160 4.350 0.067 0.000 0.192 66 E C 2.073 178.715 176.600 0.070 0.000 0.991 66 E CA 1.187 57.630 56.400 0.072 0.000 0.799 66 E CB -0.247 29.484 29.700 0.051 0.000 0.748 66 E HN 0.829 nan 8.360 nan 0.000 0.449 67 E N 1.007 121.258 120.200 0.086 0.000 2.209 67 E HA -0.189 4.202 4.350 0.067 0.000 0.196 67 E C 0.662 177.294 176.600 0.053 0.000 0.993 67 E CA 1.001 57.442 56.400 0.069 0.000 0.819 67 E CB 0.027 29.777 29.700 0.085 0.000 0.745 67 E HN 0.134 nan 8.360 nan 0.000 0.477 68 N N -0.755 117.985 118.700 0.066 0.000 2.295 68 N HA 0.163 4.943 4.740 0.067 0.000 0.221 68 N C 0.119 175.664 175.510 0.058 0.000 1.129 68 N CA 0.556 53.638 53.050 0.053 0.000 0.836 68 N CB 1.260 39.781 38.487 0.057 0.000 1.040 68 N HN 0.239 nan 8.380 nan 0.000 0.494 69 G N 0.311 109.145 108.800 0.057 0.000 2.179 69 G HA2 -0.285 3.715 3.960 0.067 0.000 0.257 69 G HA3 -0.285 3.715 3.960 0.067 0.000 0.257 69 G C -0.176 174.767 174.900 0.071 0.000 1.010 69 G CA 0.299 45.431 45.100 0.054 0.000 0.736 69 G HN 0.277 nan 8.290 nan 0.000 0.513 70 L N -0.794 120.485 121.223 0.093 0.000 2.322 70 L HA 0.549 4.930 4.340 0.067 0.000 0.269 70 L C 0.308 177.259 176.870 0.134 0.000 1.012 70 L CA -1.149 53.769 54.840 0.130 0.000 0.815 70 L CB 1.378 43.535 42.059 0.164 0.000 1.295 70 L HN 0.131 nan 8.230 nan 0.000 0.438 71 D N 0.411 120.917 120.400 0.177 0.000 2.358 71 D HA 0.258 4.938 4.640 0.067 0.000 0.258 71 D C 0.760 177.169 176.300 0.182 0.000 1.223 71 D CA 0.301 54.399 54.000 0.164 0.000 0.886 71 D CB 1.666 42.567 40.800 0.169 0.000 1.120 71 D HN 0.586 nan 8.370 nan 0.000 0.482 72 A N 5.573 128.461 122.820 0.114 0.000 1.865 72 A HA -0.074 4.286 4.320 0.067 0.000 0.217 72 A C -0.385 177.252 177.584 0.089 0.000 1.191 72 A CA 1.051 53.138 52.037 0.083 0.000 0.623 72 A CB -1.428 17.598 19.000 0.043 0.000 0.826 72 A HN 0.608 nan 8.150 nan 0.000 0.444 73 P HA -0.185 nan 4.420 nan 0.000 0.216 73 P C 1.541 178.931 177.300 0.149 0.000 1.153 73 P CA 1.278 64.435 63.100 0.095 0.000 0.858 73 P CB -0.159 31.592 31.700 0.086 0.000 0.789 74 F N -0.060 119.907 119.950 0.029 0.000 2.075 74 F HA -0.206 4.351 4.527 0.050 0.000 0.297 74 F C 1.917 177.748 175.800 0.052 0.000 1.113 74 F CA 1.251 59.269 58.000 0.030 0.000 1.218 74 F CB -0.550 38.465 39.000 0.026 0.000 0.984 74 F HN -0.314 nan 8.300 nan 0.000 0.472 75 V N 0.712 120.537 119.914 -0.149 0.000 2.358 75 V HA -0.297 3.863 4.120 0.067 0.000 0.246 75 V C 2.269 178.381 176.094 0.030 0.000 1.047 75 V CA 2.253 64.442 62.300 -0.185 0.000 1.035 75 V CB -0.819 31.035 31.823 0.052 0.000 0.658 75 V HN 0.477 nan 8.190 nan 0.000 0.452 76 E N 0.498 120.726 120.200 0.047 0.000 2.110 76 E HA -0.164 4.226 4.350 0.067 0.000 0.193 76 E C 2.258 178.885 176.600 0.045 0.000 0.988 76 E CA 1.296 57.733 56.400 0.061 0.000 0.804 76 E CB -0.402 29.304 29.700 0.009 0.000 0.745 76 E HN 0.572 nan 8.360 nan 0.000 0.458 77 G N 1.157 109.956 108.800 -0.001 0.000 2.408 77 G HA2 -0.221 3.780 3.960 0.067 0.000 0.217 77 G HA3 -0.221 3.780 3.960 0.067 0.000 0.217 77 G C 1.559 176.418 174.900 -0.068 0.000 1.150 77 G CA 0.627 45.719 45.100 -0.013 0.000 0.776 77 G HN 0.197 nan 8.290 nan 0.000 0.542 78 L N -0.850 120.259 121.223 -0.190 0.000 2.017 78 L HA -0.006 4.375 4.340 0.067 0.000 0.208 78 L C 2.682 179.374 176.870 -0.296 0.000 1.073 78 L CA 1.005 55.658 54.840 -0.312 0.000 0.745 78 L CB -0.454 41.275 42.059 -0.551 0.000 0.894 78 L HN 0.148 nan 8.230 nan 0.000 0.432 79 F N -0.230 119.646 119.950 -0.123 0.000 2.293 79 F HA -0.117 4.429 4.527 0.032 0.000 0.300 79 F C 2.528 178.293 175.800 -0.058 0.000 1.086 79 F CA 0.866 58.810 58.000 -0.092 0.000 1.375 79 F CB -0.484 38.462 39.000 -0.091 0.000 1.045 79 F HN 0.010 nan 8.300 nan 0.000 0.516 80 A N -0.215 122.662 122.820 0.095 0.000 1.933 80 A HA -0.222 4.138 4.320 0.067 0.000 0.218 80 A C 2.118 179.755 177.584 0.088 0.000 1.175 80 A CA 1.554 53.631 52.037 0.066 0.000 0.628 80 A CB -0.634 18.377 19.000 0.019 0.000 0.814 80 A HN 0.429 nan 8.150 nan 0.000 0.444 81 Q N -0.521 119.310 119.800 0.051 0.000 2.079 81 Q HA -0.054 4.326 4.340 0.067 0.000 0.200 81 Q C 2.037 178.137 176.000 0.168 0.000 0.974 81 Q CA 1.394 57.263 55.803 0.110 0.000 0.840 81 Q CB -0.297 28.453 28.738 0.020 0.000 0.898 81 Q HN 0.726 nan 8.270 nan 0.000 0.430 82 I N 0.647 121.230 120.570 0.022 0.000 2.142 82 I HA -0.305 3.905 4.170 0.067 0.000 0.240 82 I C 2.236 178.365 176.117 0.021 0.000 1.078 82 I CA 1.273 62.544 61.300 -0.048 0.000 1.343 82 I CB -0.305 37.521 38.000 -0.290 0.000 1.046 82 I HN 0.191 nan 8.210 nan 0.000 0.405 83 I N -0.001 120.601 120.570 0.053 0.000 2.163 83 I HA -0.365 3.845 4.170 0.067 0.000 0.243 83 I C 2.716 178.961 176.117 0.212 0.000 1.085 83 I CA 1.762 63.124 61.300 0.103 0.000 1.347 83 I CB -0.716 37.346 38.000 0.102 0.000 1.044 83 I HN 0.305 nan 8.210 nan 0.000 0.408 84 H N 0.387 119.540 119.070 0.138 0.000 2.319 84 H HA -0.288 4.307 4.556 0.065 0.000 0.299 84 H C 2.045 177.504 175.328 0.219 0.000 1.092 84 H CA 2.223 58.360 56.048 0.149 0.000 1.302 84 H CB -0.342 29.503 29.762 0.138 0.000 1.373 84 H HN 0.475 nan 8.280 nan 0.000 0.497 85 W N 0.172 121.539 121.300 0.111 0.000 2.381 85 W HA -0.243 4.461 4.660 0.073 0.000 0.301 85 W C 1.082 177.698 176.519 0.161 0.000 1.205 85 W CA 1.262 58.658 57.345 0.086 0.000 1.285 85 W CB -0.467 29.104 29.460 0.185 0.000 1.133 85 W HN 0.277 nan 8.180 nan 0.000 0.521 86 Y N 0.585 120.939 120.300 0.090 0.000 2.352 86 Y HA -0.163 4.432 4.550 0.074 0.000 0.292 86 Y C 2.508 178.357 175.900 -0.085 0.000 1.136 86 Y CA 1.220 59.322 58.100 0.003 0.000 1.227 86 Y CB -1.061 37.456 38.460 0.094 0.000 0.991 86 Y HN -0.098 nan 8.280 nan 0.000 0.545 87 I N -0.908 119.705 120.570 0.071 0.000 2.252 87 I HA -0.305 3.906 4.170 0.067 0.000 0.245 87 I C 2.510 178.552 176.117 -0.125 0.000 1.102 87 I CA 1.103 62.394 61.300 -0.015 0.000 1.385 87 I CB -0.493 37.503 38.000 -0.006 0.000 1.064 87 I HN 0.151 nan 8.210 nan 0.000 0.414 88 A N 0.353 123.021 122.820 -0.254 0.000 1.877 88 A HA -0.192 4.168 4.320 0.067 0.000 0.216 88 A C 2.220 179.599 177.584 -0.342 0.000 1.186 88 A CA 1.431 53.258 52.037 -0.349 0.000 0.620 88 A CB -0.432 18.236 19.000 -0.554 0.000 0.822 88 A HN 0.322 nan 8.150 nan 0.000 0.443 89 E N -0.503 119.434 120.200 -0.437 0.000 2.153 89 E HA -0.226 4.165 4.350 0.067 0.000 0.194 89 E C 2.086 178.608 176.600 -0.131 0.000 0.988 89 E CA 1.284 57.481 56.400 -0.339 0.000 0.811 89 E CB -0.298 29.150 29.700 -0.420 0.000 0.746 89 E HN 0.830 nan 8.360 nan 0.000 0.466 90 Q N 0.246 119.990 119.800 -0.094 0.000 2.167 90 Q HA -0.082 4.299 4.340 0.067 0.000 0.202 90 Q C 2.147 178.191 176.000 0.073 0.000 0.970 90 Q CA 0.772 56.584 55.803 0.015 0.000 0.855 90 Q CB 0.067 28.812 28.738 0.011 0.000 0.911 90 Q HN 0.279 nan 8.270 nan 0.000 0.438 91 I N -0.043 120.524 120.570 -0.004 0.000 2.500 91 I HA -0.200 4.011 4.170 0.067 0.000 0.252 91 I C 1.972 178.143 176.117 0.091 0.000 1.142 91 I CA 0.860 62.171 61.300 0.018 0.000 1.451 91 I CB -0.114 37.858 38.000 -0.047 0.000 1.093 91 I HN 0.069 nan 8.210 nan 0.000 0.430 92 K N 0.268 120.691 120.400 0.039 0.000 2.155 92 K HA -0.153 4.207 4.320 0.067 0.000 0.203 92 K C 1.725 178.394 176.600 0.114 0.000 1.052 92 K CA 0.997 57.310 56.287 0.044 0.000 0.948 92 K CB -0.113 32.371 32.500 -0.027 0.000 0.728 92 K HN 0.260 nan 8.250 nan 0.000 0.448 93 Y N -0.209 120.106 120.300 0.026 0.000 2.519 93 Y HA -0.065 4.528 4.550 0.070 0.000 0.311 93 Y C 0.068 176.052 175.900 0.140 0.000 1.207 93 Y CA -0.256 57.871 58.100 0.046 0.000 1.289 93 Y CB 0.115 38.589 38.460 0.023 0.000 1.059 93 Y HN 0.073 nan 8.280 nan 0.000 0.507 94 W N 0.000 121.252 121.300 -0.079 0.000 2.388 94 W HA 0.000 4.700 4.660 0.067 0.000 0.303 94 W CA 0.000 57.278 57.345 -0.111 0.000 1.226 94 W CB 0.000 29.438 29.460 -0.036 0.000 1.126 94 W HN 0.000 nan 8.180 nan 0.000 0.535