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 1f66_1_B DATA FIRST_RESID 23 DATA SEQUENCE RDNIQGITKP AIRRLARRGG VKRISGLIYE ETRGVLKVFL ENVIRDAVTY DATA SEQUENCE TEHAKRKTVT AMDVVYALKR QGRTLYGFGG 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.302 176.300 0.003 0.000 0.893 23 R CA 0.000 56.101 56.100 0.001 0.000 0.921 23 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 24 D N 2.299 122.702 120.400 0.005 0.000 2.414 24 D HA 0.066 4.683 4.640 -0.038 0.000 0.242 24 D C 0.423 176.728 176.300 0.008 0.000 1.129 24 D CA 0.167 54.171 54.000 0.007 0.000 0.885 24 D CB 1.001 41.806 40.800 0.009 0.000 1.198 24 D HN 0.551 nan 8.370 nan 0.000 0.437 25 N N 3.154 121.859 118.700 0.009 0.000 2.061 25 N HA -0.219 4.498 4.740 -0.038 0.000 0.193 25 N C 1.691 177.209 175.510 0.013 0.000 1.030 25 N CA 0.821 53.877 53.050 0.010 0.000 0.856 25 N CB -0.215 38.279 38.487 0.011 0.000 1.023 25 N HN 0.504 nan 8.380 nan 0.000 0.424 26 I N 2.052 122.632 120.570 0.016 0.000 2.530 26 I HA -0.198 3.950 4.170 -0.038 0.000 0.257 26 I C 1.654 177.783 176.117 0.020 0.000 1.179 26 I CA 1.263 62.576 61.300 0.021 0.000 1.440 26 I CB -0.186 37.828 38.000 0.024 0.000 1.087 26 I HN 0.073 nan 8.210 nan 0.000 0.440 27 Q N -0.229 119.580 119.800 0.015 0.000 2.403 27 Q HA 0.154 4.471 4.340 -0.038 0.000 0.203 27 Q C 1.987 177.988 176.000 0.003 0.000 0.932 27 Q CA 0.796 56.605 55.803 0.010 0.000 0.945 27 Q CB -0.074 28.668 28.738 0.006 0.000 1.045 27 Q HN 0.614 nan 8.270 nan 0.000 0.511 28 G N 0.567 109.371 108.800 0.005 0.000 2.511 28 G HA2 -0.037 3.900 3.960 -0.038 0.000 0.217 28 G HA3 -0.037 3.900 3.960 -0.038 0.000 0.217 28 G C 0.772 175.673 174.900 0.002 0.000 1.133 28 G CA -0.091 45.010 45.100 0.002 0.000 0.792 28 G HN 0.151 nan 8.290 nan 0.000 0.539 29 I N 3.299 123.874 120.570 0.009 0.000 2.294 29 I HA 0.181 4.328 4.170 -0.038 0.000 0.295 29 I C 0.926 177.048 176.117 0.008 0.000 1.098 29 I CA -0.626 60.682 61.300 0.013 0.000 1.277 29 I CB -0.531 37.483 38.000 0.024 0.000 1.434 29 I HN -0.011 nan 8.210 nan 0.000 0.498 30 T N 3.354 117.903 114.554 -0.009 0.000 2.902 30 T HA 0.349 4.676 4.350 -0.038 0.000 0.280 30 T C 1.358 176.014 174.700 -0.074 0.000 0.992 30 T CA -0.785 61.289 62.100 -0.044 0.000 1.015 30 T CB 1.796 70.633 68.868 -0.050 0.000 1.044 30 T HN 0.361 nan 8.240 nan 0.000 0.520 31 K N 1.039 121.318 120.400 -0.201 0.000 2.020 31 K HA -0.063 4.234 4.320 -0.038 0.000 0.212 31 K C -0.665 175.825 176.600 -0.183 0.000 1.050 31 K CA 1.346 57.378 56.287 -0.425 0.000 0.929 31 K CB -2.231 29.808 32.500 -0.769 0.000 0.714 31 K HN 0.473 nan 8.250 nan 0.000 0.443 32 P HA -0.150 nan 4.420 nan 0.000 0.216 32 P C 1.320 178.611 177.300 -0.016 0.000 1.153 32 P CA 2.052 65.117 63.100 -0.059 0.000 0.858 32 P CB -0.094 31.575 31.700 -0.053 0.000 0.789 33 A N -0.834 121.979 122.820 -0.012 0.000 1.898 33 A HA -0.144 4.153 4.320 -0.038 0.000 0.216 33 A C 2.223 179.826 177.584 0.031 0.000 1.181 33 A CA 1.329 53.370 52.037 0.007 0.000 0.620 33 A CB -1.592 17.410 19.000 0.004 0.000 0.819 33 A HN 0.106 nan 8.150 nan 0.000 0.442 34 I N -0.931 119.675 120.570 0.061 0.000 2.286 34 I HA -0.252 3.895 4.170 -0.038 0.000 0.248 34 I C 2.701 178.895 176.117 0.128 0.000 1.115 34 I CA 1.565 62.933 61.300 0.115 0.000 1.392 34 I CB -0.258 37.885 38.000 0.237 0.000 1.065 34 I HN 0.355 nan 8.210 nan 0.000 0.418 35 R N 0.980 121.563 120.500 0.138 0.000 2.092 35 R HA -0.103 4.214 4.340 -0.038 0.000 0.231 35 R C 2.431 178.767 176.300 0.060 0.000 1.119 35 R CA 1.112 57.287 56.100 0.126 0.000 0.970 35 R CB -0.016 30.351 30.300 0.112 0.000 0.864 35 R HN 0.283 nan 8.270 nan 0.000 0.440 36 R N 0.122 120.645 120.500 0.038 0.000 2.092 36 R HA -0.073 4.244 4.340 -0.038 0.000 0.231 36 R C 2.347 178.656 176.300 0.016 0.000 1.119 36 R CA 1.169 57.282 56.100 0.021 0.000 0.970 36 R CB -0.264 30.044 30.300 0.013 0.000 0.864 36 R HN 0.244 nan 8.270 nan 0.000 0.440 37 L N 0.141 121.374 121.223 0.016 0.000 2.017 37 L HA -0.151 4.166 4.340 -0.038 0.000 0.208 37 L C 2.716 179.585 176.870 -0.001 0.000 1.073 37 L CA 1.314 56.154 54.840 0.001 0.000 0.745 37 L CB -0.616 41.440 42.059 -0.005 0.000 0.894 37 L HN 0.212 nan 8.230 nan 0.000 0.432 38 A N -0.150 122.676 122.820 0.009 0.000 1.908 38 A HA -0.202 4.095 4.320 -0.038 0.000 0.218 38 A C 2.362 179.947 177.584 0.002 0.000 1.181 38 A CA 1.423 53.461 52.037 0.002 0.000 0.627 38 A CB -0.398 18.608 19.000 0.009 0.000 0.818 38 A HN 0.249 nan 8.150 nan 0.000 0.445 39 R N -0.489 120.017 120.500 0.010 0.000 2.081 39 R HA -0.110 4.207 4.340 -0.038 0.000 0.235 39 R C 2.237 178.538 176.300 0.001 0.000 1.131 39 R CA 1.669 57.773 56.100 0.007 0.000 0.960 39 R CB -0.900 29.407 30.300 0.011 0.000 0.856 39 R HN 0.715 nan 8.270 nan 0.000 0.436 40 R N 0.433 120.933 120.500 -0.000 0.000 2.193 40 R HA -0.057 4.260 4.340 -0.038 0.000 0.229 40 R C 1.650 177.945 176.300 -0.008 0.000 1.110 40 R CA 1.443 57.541 56.100 -0.004 0.000 0.988 40 R CB -0.362 29.935 30.300 -0.005 0.000 0.871 40 R HN 0.275 nan 8.270 nan 0.000 0.458 41 G N -0.943 107.851 108.800 -0.010 0.000 3.124 41 G HA2 0.143 4.080 3.960 -0.038 0.000 0.212 41 G HA3 0.143 4.080 3.960 -0.038 0.000 0.212 41 G C 0.763 175.656 174.900 -0.012 0.000 1.181 41 G CA 0.208 45.299 45.100 -0.015 0.000 0.803 41 G HN 0.505 nan 8.290 nan 0.000 0.529 42 G N -0.965 107.830 108.800 -0.008 0.000 2.168 42 G HA2 -0.260 3.677 3.960 -0.038 0.000 0.257 42 G HA3 -0.260 3.677 3.960 -0.038 0.000 0.257 42 G C 0.281 175.177 174.900 -0.006 0.000 0.997 42 G CA 0.256 45.352 45.100 -0.006 0.000 0.708 42 G HN 0.640 nan 8.290 nan 0.000 0.520 43 V N 0.103 120.013 119.914 -0.007 0.000 2.498 43 V HA 0.444 4.541 4.120 -0.038 0.000 0.279 43 V C 1.427 177.520 176.094 -0.002 0.000 1.048 43 V CA 0.846 63.141 62.300 -0.008 0.000 0.967 43 V CB 1.613 33.428 31.823 -0.013 0.000 0.988 43 V HN 0.468 nan 8.190 nan 0.000 0.473 44 K N 4.428 124.827 120.400 -0.003 0.000 2.214 44 K HA 0.209 4.506 4.320 -0.038 0.000 0.201 44 K C 0.938 177.542 176.600 0.005 0.000 1.049 44 K CA 0.600 56.888 56.287 0.002 0.000 0.978 44 K CB 0.325 32.825 32.500 -0.000 0.000 0.842 44 K HN 0.575 nan 8.250 nan 0.000 0.474 45 R N 0.470 120.971 120.500 0.001 0.000 2.574 45 R HA 0.445 4.763 4.340 -0.038 0.000 0.288 45 R C -1.506 174.789 176.300 -0.008 0.000 1.004 45 R CA -0.548 55.554 56.100 0.004 0.000 0.895 45 R CB 1.191 31.492 30.300 0.001 0.000 1.191 45 R HN 0.103 nan 8.270 nan 0.000 0.444 46 I N 2.788 123.357 120.570 -0.002 0.000 2.406 46 I HA 0.218 4.366 4.170 -0.038 0.000 0.290 46 I C 0.334 176.412 176.117 -0.065 0.000 0.999 46 I CA -0.676 60.595 61.300 -0.048 0.000 1.124 46 I CB 1.997 39.973 38.000 -0.040 0.000 1.289 46 I HN 0.609 nan 8.210 nan 0.000 0.441 47 S N 3.966 119.602 115.700 -0.107 0.000 2.584 47 S HA 0.194 4.641 4.470 -0.038 0.000 0.270 47 S C 1.415 175.938 174.600 -0.129 0.000 1.346 47 S CA 0.193 58.342 58.200 -0.084 0.000 1.018 47 S CB 1.389 64.541 63.200 -0.080 0.000 0.899 47 S HN 0.835 nan 8.310 nan 0.000 0.542 48 G N 1.973 110.759 108.800 -0.024 0.000 2.443 48 G HA2 -0.048 3.889 3.960 -0.038 0.000 0.219 48 G HA3 -0.048 3.889 3.960 -0.038 0.000 0.219 48 G C 1.178 176.075 174.900 -0.004 0.000 1.131 48 G CA 0.630 45.767 45.100 0.062 0.000 0.775 48 G HN 0.710 nan 8.290 nan 0.000 0.547 49 L N 0.644 121.831 121.223 -0.061 0.000 2.376 49 L HA 0.086 4.404 4.340 -0.038 0.000 0.219 49 L C 2.461 179.248 176.870 -0.138 0.000 1.133 49 L CA -0.231 54.575 54.840 -0.057 0.000 0.816 49 L CB -0.232 41.803 42.059 -0.039 0.000 0.933 49 L HN 0.064 nan 8.230 nan 0.000 0.449 50 I N -0.276 120.114 120.570 -0.300 0.000 2.248 50 I HA -0.311 3.836 4.170 -0.038 0.000 0.248 50 I C 2.518 178.423 176.117 -0.354 0.000 1.107 50 I CA 1.898 62.977 61.300 -0.367 0.000 1.373 50 I CB -0.845 36.856 38.000 -0.499 0.000 1.055 50 I HN 0.248 nan 8.210 nan 0.000 0.418 51 Y N 1.005 121.303 120.300 -0.004 0.000 2.145 51 Y HA -0.187 4.340 4.550 -0.038 0.000 0.286 51 Y C 2.633 178.531 175.900 -0.002 0.000 1.145 51 Y CA 0.940 59.037 58.100 -0.004 0.000 1.148 51 Y CB -0.847 37.612 38.460 -0.003 0.000 0.981 51 Y HN 0.130 nan 8.280 nan 0.000 0.507 52 E N 0.369 120.632 120.200 0.106 0.000 2.072 52 E HA -0.204 4.123 4.350 -0.038 0.000 0.191 52 E C 2.173 178.790 176.600 0.029 0.000 0.985 52 E CA 1.236 57.675 56.400 0.065 0.000 0.801 52 E CB -0.281 29.448 29.700 0.048 0.000 0.750 52 E HN 0.511 nan 8.360 nan 0.000 0.452 53 E N 0.164 120.363 120.200 -0.002 0.000 2.058 53 E HA -0.144 4.183 4.350 -0.038 0.000 0.194 53 E C 1.945 178.541 176.600 -0.007 0.000 0.997 53 E CA 1.977 58.370 56.400 -0.013 0.000 0.801 53 E CB -0.207 29.471 29.700 -0.037 0.000 0.746 53 E HN 0.112 nan 8.360 nan 0.000 0.450 54 T N 0.304 114.851 114.554 -0.012 0.000 2.720 54 T HA -0.147 4.180 4.350 -0.038 0.000 0.268 54 T C 1.782 176.494 174.700 0.019 0.000 1.037 54 T CA 1.504 63.603 62.100 -0.002 0.000 1.144 54 T CB -0.225 68.646 68.868 0.005 0.000 0.864 54 T HN 0.200 nan 8.240 nan 0.000 0.444 55 R N 0.403 120.925 120.500 0.037 0.000 2.081 55 R HA -0.024 4.294 4.340 -0.038 0.000 0.235 55 R C 2.909 179.231 176.300 0.037 0.000 1.131 55 R CA 1.303 57.427 56.100 0.041 0.000 0.960 55 R CB -0.717 29.612 30.300 0.048 0.000 0.856 55 R HN 0.440 nan 8.270 nan 0.000 0.436 56 G N 0.531 109.350 108.800 0.031 0.000 2.421 56 G HA2 -0.213 3.724 3.960 -0.038 0.000 0.216 56 G HA3 -0.213 3.724 3.960 -0.038 0.000 0.216 56 G C 1.480 176.404 174.900 0.039 0.000 1.171 56 G CA 0.668 45.786 45.100 0.031 0.000 0.775 56 G HN 0.122 nan 8.290 nan 0.000 0.543 57 V N 0.751 120.684 119.914 0.033 0.000 2.332 57 V HA -0.154 3.943 4.120 -0.038 0.000 0.248 57 V C 2.695 178.834 176.094 0.076 0.000 1.055 57 V CA 1.738 64.064 62.300 0.044 0.000 1.038 57 V CB -0.411 31.422 31.823 0.017 0.000 0.651 57 V HN 0.366 nan 8.190 nan 0.000 0.450 58 L N 0.368 121.625 121.223 0.057 0.000 2.093 58 L HA -0.120 4.197 4.340 -0.038 0.000 0.208 58 L C 2.376 179.324 176.870 0.130 0.000 1.085 58 L CA 2.203 57.093 54.840 0.084 0.000 0.755 58 L CB -0.809 41.276 42.059 0.042 0.000 0.904 58 L HN 0.286 nan 8.230 nan 0.000 0.435 59 K N -0.985 119.467 120.400 0.085 0.000 2.032 59 K HA -0.151 4.146 4.320 -0.038 0.000 0.209 59 K C 1.881 178.528 176.600 0.078 0.000 1.048 59 K CA 2.029 58.359 56.287 0.072 0.000 0.927 59 K CB -0.224 32.304 32.500 0.047 0.000 0.712 59 K HN 0.260 nan 8.250 nan 0.000 0.441 60 V N 1.003 120.966 119.914 0.082 0.000 2.295 60 V HA -0.235 3.862 4.120 -0.038 0.000 0.246 60 V C 2.073 178.219 176.094 0.085 0.000 1.049 60 V CA 2.039 64.380 62.300 0.069 0.000 1.024 60 V CB -0.637 31.225 31.823 0.065 0.000 0.648 60 V HN 0.367 nan 8.190 nan 0.000 0.447 61 F N 0.292 120.243 119.950 0.001 0.000 2.095 61 F HA -0.214 4.282 4.527 -0.052 0.000 0.298 61 F C 2.077 177.877 175.800 -0.000 0.000 1.104 61 F CA 1.833 59.833 58.000 -0.000 0.000 1.232 61 F CB -0.238 38.761 39.000 -0.002 0.000 0.987 61 F HN 0.019 nan 8.300 nan 0.000 0.475 62 L N -0.151 121.170 121.223 0.164 0.000 2.141 62 L HA -0.174 4.143 4.340 -0.038 0.000 0.209 62 L C 2.307 179.149 176.870 -0.045 0.000 1.094 62 L CA 1.403 56.274 54.840 0.051 0.000 0.763 62 L CB -0.631 41.499 42.059 0.118 0.000 0.908 62 L HN 0.204 nan 8.230 nan 0.000 0.437 63 E N -0.112 120.072 120.200 -0.027 0.000 2.047 63 E HA -0.182 4.145 4.350 -0.038 0.000 0.191 63 E C 1.900 178.454 176.600 -0.077 0.000 0.987 63 E CA 1.087 57.465 56.400 -0.036 0.000 0.799 63 E CB -0.035 29.656 29.700 -0.015 0.000 0.752 63 E HN 0.436 nan 8.360 nan 0.000 0.449 64 N N 0.337 118.966 118.700 -0.119 0.000 2.166 64 N HA -0.127 4.590 4.740 -0.038 0.000 0.186 64 N C 1.860 177.261 175.510 -0.181 0.000 1.019 64 N CA 0.920 53.883 53.050 -0.146 0.000 0.856 64 N CB -0.256 38.131 38.487 -0.167 0.000 0.993 64 N HN 0.023 nan 8.380 nan 0.000 0.426 65 V N 1.207 120.954 119.914 -0.278 0.000 2.407 65 V HA -0.039 4.058 4.120 -0.038 0.000 0.245 65 V C 2.217 178.249 176.094 -0.103 0.000 1.041 65 V CA 0.840 63.001 62.300 -0.232 0.000 1.040 65 V CB -0.284 31.329 31.823 -0.350 0.000 0.671 65 V HN 0.167 nan 8.190 nan 0.000 0.455 66 I N -0.092 120.428 120.570 -0.082 0.000 2.226 66 I HA -0.241 3.906 4.170 -0.038 0.000 0.245 66 I C 2.728 178.835 176.117 -0.016 0.000 1.100 66 I CA 1.580 62.861 61.300 -0.032 0.000 1.374 66 I CB -0.418 37.570 38.000 -0.021 0.000 1.057 66 I HN 0.213 nan 8.210 nan 0.000 0.413 67 R N 1.000 121.481 120.500 -0.033 0.000 2.096 67 R HA -0.234 4.083 4.340 -0.038 0.000 0.240 67 R C 1.844 178.127 176.300 -0.028 0.000 1.139 67 R CA 2.280 58.362 56.100 -0.030 0.000 0.952 67 R CB -0.211 30.064 30.300 -0.042 0.000 0.854 67 R HN 0.293 nan 8.270 nan 0.000 0.436 68 D N -0.066 120.319 120.400 -0.024 0.000 2.117 68 D HA -0.085 4.532 4.640 -0.038 0.000 0.198 68 D C 1.738 178.107 176.300 0.115 0.000 0.982 68 D CA 1.410 55.405 54.000 -0.008 0.000 0.828 68 D CB -0.291 40.531 40.800 0.036 0.000 0.967 68 D HN 0.390 nan 8.370 nan 0.000 0.464 69 A N 0.600 123.504 122.820 0.141 0.000 1.865 69 A HA -0.167 4.131 4.320 -0.038 0.000 0.217 69 A C 2.498 180.185 177.584 0.171 0.000 1.191 69 A CA 1.503 53.659 52.037 0.198 0.000 0.623 69 A CB -0.884 18.162 19.000 0.077 0.000 0.826 69 A HN 0.151 nan 8.150 nan 0.000 0.444 70 V N -0.129 119.835 119.914 0.083 0.000 2.490 70 V HA -0.220 3.877 4.120 -0.038 0.000 0.250 70 V C 2.655 178.782 176.094 0.055 0.000 1.061 70 V CA 2.366 64.703 62.300 0.061 0.000 1.064 70 V CB -1.240 30.600 31.823 0.027 0.000 0.670 70 V HN 0.622 nan 8.190 nan 0.000 0.461 71 T N -1.073 113.487 114.554 0.010 0.000 2.821 71 T HA -0.155 4.172 4.350 -0.038 0.000 0.267 71 T C 1.742 176.427 174.700 -0.025 0.000 1.046 71 T CA 1.488 63.555 62.100 -0.054 0.000 1.139 71 T CB -0.306 68.462 68.868 -0.166 0.000 0.871 71 T HN 0.481 nan 8.240 nan 0.000 0.454 72 Y N 1.727 122.064 120.300 0.063 0.000 2.242 72 Y HA -0.088 4.438 4.550 -0.040 0.000 0.291 72 Y C 2.922 178.898 175.900 0.126 0.000 1.137 72 Y CA 0.830 58.990 58.100 0.100 0.000 1.181 72 Y CB -1.017 37.516 38.460 0.120 0.000 0.989 72 Y HN 0.170 nan 8.280 nan 0.000 0.527 73 T N -0.280 114.417 114.554 0.238 0.000 2.674 73 T HA -0.187 4.140 4.350 -0.038 0.000 0.265 73 T C 1.686 176.456 174.700 0.116 0.000 1.039 73 T CA 1.734 63.924 62.100 0.150 0.000 1.150 73 T CB -0.279 68.648 68.868 0.098 0.000 0.864 73 T HN 0.391 nan 8.240 nan 0.000 0.427 74 E N 0.089 120.347 120.200 0.096 0.000 2.085 74 E HA -0.211 4.117 4.350 -0.038 0.000 0.194 74 E C 2.128 178.768 176.600 0.066 0.000 0.994 74 E CA 1.296 57.733 56.400 0.063 0.000 0.801 74 E CB -0.235 29.492 29.700 0.045 0.000 0.743 74 E HN 0.609 nan 8.360 nan 0.000 0.453 75 H N 0.231 119.319 119.070 0.030 0.000 2.421 75 H HA 0.010 4.544 4.556 -0.037 0.000 0.298 75 H C 1.593 176.949 175.328 0.047 0.000 1.087 75 H CA 1.499 57.564 56.048 0.029 0.000 1.330 75 H CB 0.092 29.869 29.762 0.026 0.000 1.388 75 H HN 0.124 nan 8.280 nan 0.000 0.526 76 A N 0.023 122.882 122.820 0.065 0.000 2.251 76 A HA 0.147 4.445 4.320 -0.038 0.000 0.209 76 A C 0.656 178.227 177.584 -0.022 0.000 1.187 76 A CA 0.377 52.428 52.037 0.022 0.000 0.823 76 A CB -0.133 18.940 19.000 0.121 0.000 0.846 76 A HN 0.515 nan 8.150 nan 0.000 0.486 77 K N -0.897 119.487 120.400 -0.027 0.000 3.161 77 K HA -0.163 4.134 4.320 -0.038 0.000 0.270 77 K C -0.063 176.538 176.600 0.002 0.000 1.115 77 K CA 0.868 57.141 56.287 -0.023 0.000 0.789 77 K CB -1.295 31.177 32.500 -0.046 0.000 1.256 77 K HN 0.658 nan 8.250 nan 0.000 0.492 78 R N -0.130 120.382 120.500 0.021 0.000 3.006 78 R HA 0.453 4.770 4.340 -0.038 0.000 0.235 78 R C 0.481 176.795 176.300 0.024 0.000 1.362 78 R CA -0.946 55.168 56.100 0.024 0.000 1.067 78 R CB 0.764 31.085 30.300 0.035 0.000 1.396 78 R HN -0.009 nan 8.270 nan 0.000 0.504 79 K N -0.128 120.285 120.400 0.021 0.000 2.520 79 K HA 0.185 4.482 4.320 -0.038 0.000 0.206 79 K C -0.853 175.758 176.600 0.019 0.000 1.122 79 K CA 0.168 56.466 56.287 0.019 0.000 1.045 79 K CB 1.701 34.209 32.500 0.013 0.000 0.932 79 K HN 0.418 nan 8.250 nan 0.000 0.571 80 T N 1.456 116.024 114.554 0.022 0.000 2.809 80 T HA 0.247 4.574 4.350 -0.038 0.000 0.296 80 T C -0.092 174.623 174.700 0.025 0.000 1.015 80 T CA -0.539 61.573 62.100 0.020 0.000 0.954 80 T CB 1.943 70.821 68.868 0.017 0.000 0.950 80 T HN -0.229 nan 8.240 nan 0.000 0.450 81 V N 4.993 124.920 119.914 0.022 0.000 2.485 81 V HA 0.258 4.356 4.120 -0.038 0.000 0.287 81 V C 1.244 177.342 176.094 0.007 0.000 1.022 81 V CA -0.237 62.077 62.300 0.023 0.000 1.067 81 V CB 0.064 31.896 31.823 0.016 0.000 0.967 81 V HN 1.063 nan 8.190 nan 0.000 0.479 82 T N 2.275 116.830 114.554 0.002 0.000 2.944 82 T HA 0.634 4.962 4.350 -0.038 0.000 0.284 82 T C 1.278 175.943 174.700 -0.058 0.000 1.010 82 T CA -0.127 61.961 62.100 -0.020 0.000 1.025 82 T CB 1.865 70.722 68.868 -0.017 0.000 1.079 82 T HN 0.690 nan 8.240 nan 0.000 0.516 83 A N 1.671 124.455 122.820 -0.060 0.000 1.917 83 A HA -0.100 4.197 4.320 -0.038 0.000 0.219 83 A C 2.324 179.810 177.584 -0.163 0.000 1.182 83 A CA 1.745 53.728 52.037 -0.089 0.000 0.633 83 A CB -0.976 18.021 19.000 -0.004 0.000 0.819 83 A HN 0.758 nan 8.150 nan 0.000 0.448 84 M N 0.066 119.539 119.600 -0.212 0.000 2.117 84 M HA -0.127 4.330 4.480 -0.038 0.000 0.262 84 M C 1.470 177.438 176.300 -0.554 0.000 1.065 84 M CA 1.451 56.467 55.300 -0.474 0.000 1.114 84 M CB -1.518 30.814 32.600 -0.446 0.000 1.361 84 M HN 0.394 nan 8.290 nan 0.000 0.408 85 D N -0.284 119.970 120.400 -0.243 0.000 2.123 85 D HA -0.108 4.509 4.640 -0.038 0.000 0.196 85 D C 2.253 178.486 176.300 -0.111 0.000 0.992 85 D CA 1.088 55.014 54.000 -0.124 0.000 0.833 85 D CB -0.281 40.549 40.800 0.051 0.000 0.954 85 D HN 0.185 nan 8.370 nan 0.000 0.455 86 V N 0.636 120.480 119.914 -0.116 0.000 2.358 86 V HA -0.175 3.923 4.120 -0.038 0.000 0.246 86 V C 2.647 178.675 176.094 -0.110 0.000 1.047 86 V CA 0.877 63.122 62.300 -0.092 0.000 1.035 86 V CB -0.323 31.428 31.823 -0.121 0.000 0.658 86 V HN 0.053 nan 8.190 nan 0.000 0.452 87 V N -0.932 118.868 119.914 -0.189 0.000 2.343 87 V HA -0.252 3.845 4.120 -0.038 0.000 0.247 87 V C 2.271 178.309 176.094 -0.094 0.000 1.051 87 V CA 1.977 64.184 62.300 -0.154 0.000 1.036 87 V CB -0.728 30.968 31.823 -0.213 0.000 0.654 87 V HN 0.531 nan 8.190 nan 0.000 0.451 88 Y N 0.409 120.610 120.300 -0.164 0.000 2.352 88 Y HA 0.006 4.531 4.550 -0.043 0.000 0.292 88 Y C 2.417 178.269 175.900 -0.080 0.000 1.136 88 Y CA 0.493 58.447 58.100 -0.244 0.000 1.227 88 Y CB -1.180 36.853 38.460 -0.711 0.000 0.991 88 Y HN 0.210 nan 8.280 nan 0.000 0.545 89 A N -0.104 122.789 122.820 0.122 0.000 1.897 89 A HA -0.067 4.230 4.320 -0.038 0.000 0.215 89 A C 2.276 179.912 177.584 0.087 0.000 1.181 89 A CA 1.068 53.228 52.037 0.204 0.000 0.620 89 A CB -1.002 18.089 19.000 0.152 0.000 0.821 89 A HN 0.404 nan 8.150 nan 0.000 0.443 90 L N -0.355 120.890 121.223 0.037 0.000 2.046 90 L HA -0.218 4.099 4.340 -0.038 0.000 0.208 90 L C 2.646 179.549 176.870 0.054 0.000 1.077 90 L CA 1.995 56.850 54.840 0.025 0.000 0.747 90 L CB -0.383 41.694 42.059 0.031 0.000 0.896 90 L HN 0.477 nan 8.230 nan 0.000 0.432 91 K N 0.209 120.658 120.400 0.081 0.000 2.026 91 K HA -0.208 4.090 4.320 -0.038 0.000 0.208 91 K C 2.344 178.993 176.600 0.082 0.000 1.048 91 K CA 1.266 57.608 56.287 0.091 0.000 0.929 91 K CB -0.055 32.522 32.500 0.129 0.000 0.713 91 K HN 0.127 nan 8.250 nan 0.000 0.439 92 R N 0.476 121.037 120.500 0.102 0.000 2.117 92 R HA -0.143 4.174 4.340 -0.038 0.000 0.243 92 R C 1.868 178.196 176.300 0.047 0.000 1.143 92 R CA 1.841 57.993 56.100 0.087 0.000 0.968 92 R CB -0.042 30.334 30.300 0.127 0.000 0.863 92 R HN 0.460 nan 8.270 nan 0.000 0.444 93 Q N -0.873 118.947 119.800 0.034 0.000 2.365 93 Q HA 0.094 4.412 4.340 -0.038 0.000 0.203 93 Q C 0.671 176.687 176.000 0.025 0.000 0.929 93 Q CA 0.542 56.352 55.803 0.011 0.000 0.948 93 Q CB 0.919 29.641 28.738 -0.027 0.000 1.043 93 Q HN 0.543 nan 8.270 nan 0.000 0.505 94 G N 2.190 111.010 108.800 0.035 0.000 2.160 94 G HA2 -0.289 3.648 3.960 -0.038 0.000 0.251 94 G HA3 -0.289 3.648 3.960 -0.038 0.000 0.251 94 G C 0.337 175.261 174.900 0.040 0.000 1.008 94 G CA -0.052 45.069 45.100 0.034 0.000 0.724 94 G HN 0.298 nan 8.290 nan 0.000 0.514 95 R N 0.575 121.105 120.500 0.050 0.000 2.816 95 R HA 0.187 4.505 4.340 -0.038 0.000 0.382 95 R C 0.348 176.676 176.300 0.047 0.000 1.140 95 R CA -0.080 56.060 56.100 0.067 0.000 1.050 95 R CB 0.250 30.630 30.300 0.132 0.000 1.396 95 R HN 0.301 nan 8.270 nan 0.000 0.583 96 T N 2.068 116.635 114.554 0.022 0.000 2.867 96 T HA -0.066 4.261 4.350 -0.038 0.000 0.290 96 T C 0.004 174.689 174.700 -0.025 0.000 1.025 96 T CA 0.664 62.773 62.100 0.015 0.000 1.146 96 T CB 0.324 69.188 68.868 -0.006 0.000 1.024 96 T HN 0.120 nan 8.240 nan 0.000 0.519 97 L N 4.531 125.789 121.223 0.059 0.000 2.365 97 L HA 0.607 4.924 4.340 -0.038 0.000 0.273 97 L C -1.520 175.523 176.870 0.287 0.000 1.000 97 L CA -0.786 54.117 54.840 0.105 0.000 0.819 97 L CB 1.141 43.281 42.059 0.135 0.000 1.284 97 L HN 0.455 nan 8.230 nan 0.000 0.418 98 Y N 3.111 123.477 120.300 0.111 0.000 2.457 98 Y HA 0.678 5.244 4.550 0.027 0.000 0.333 98 Y C 1.172 177.116 175.900 0.074 0.000 1.119 98 Y CA -1.196 56.950 58.100 0.077 0.000 1.143 98 Y CB 2.011 40.492 38.460 0.036 0.000 1.230 98 Y HN 0.746 nan 8.280 nan 0.000 0.469 99 G N 0.744 109.622 108.800 0.129 0.000 2.168 99 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.197 99 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.197 99 G C -0.168 174.480 174.900 -0.420 0.000 0.997 99 G CA -0.258 44.749 45.100 -0.155 0.000 0.658 99 G HN 0.491 nan 8.290 nan 0.000 0.513 100 F N 0.884 120.839 119.950 0.009 0.000 2.811 100 F HA 0.519 5.018 4.527 -0.046 0.000 0.342 100 F C 1.157 176.926 175.800 -0.052 0.000 1.203 100 F CA 0.525 58.513 58.000 -0.020 0.000 1.173 100 F CB 1.280 40.269 39.000 -0.018 0.000 1.094 100 F HN 0.939 nan 8.300 nan 0.000 0.510 101 G N -0.178 108.659 108.800 0.061 0.000 2.525 101 G HA2 0.396 4.333 3.960 -0.038 0.000 0.685 101 G HA3 0.396 4.333 3.960 -0.038 0.000 0.685 101 G C 0.091 174.983 174.900 -0.012 0.000 1.290 101 G CA -0.335 44.766 45.100 0.002 0.000 0.915 101 G HN 1.090 nan 8.290 nan 0.000 0.548 102 G N 0.000 108.781 108.800 -0.031 0.000 5.446 102 G HA2 0.000 3.937 3.960 -0.038 0.000 0.244 102 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 102 G CA 0.000 45.103 45.100 0.004 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925