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 3mgq_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.304 176.300 0.007 0.000 2.045 24 D CA 0.000 54.003 54.000 0.005 0.000 0.868 24 D CB 0.000 40.801 40.800 0.002 0.000 0.688 25 N N -0.540 118.164 118.700 0.007 0.000 2.629 25 N HA -0.217 4.523 4.740 0.000 0.000 0.220 25 N C 1.035 176.552 175.510 0.012 0.000 0.198 25 N CA 1.876 54.932 53.050 0.009 0.000 4.104 25 N CB -1.301 37.192 38.487 0.010 0.000 0.889 25 N HN 0.352 nan 8.380 nan 0.000 0.227 26 I N 2.586 123.165 120.570 0.015 0.000 2.454 26 I HA -0.127 4.043 4.170 0.000 0.000 0.254 26 I C 1.802 177.931 176.117 0.019 0.000 1.156 26 I CA 1.713 63.025 61.300 0.020 0.000 1.433 26 I CB -0.194 37.820 38.000 0.023 0.000 1.082 26 I HN 0.279 nan 8.210 nan 0.000 0.432 27 Q N -0.070 119.738 119.800 0.013 0.000 2.451 27 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 27 Q C 2.122 178.122 176.000 0.000 0.000 0.947 27 Q CA 0.882 56.690 55.803 0.008 0.000 0.937 27 Q CB -0.488 28.252 28.738 0.003 0.000 1.025 27 Q HN 0.601 nan 8.270 nan 0.000 0.511 28 G N 1.082 109.884 108.800 0.003 0.000 2.443 28 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 28 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 28 G C 0.820 175.721 174.900 0.001 0.000 1.131 28 G CA -0.013 45.087 45.100 0.001 0.000 0.775 28 G HN 0.201 nan 8.290 nan 0.000 0.547 29 I N 3.428 124.003 120.570 0.008 0.000 2.372 29 I HA 0.132 4.302 4.170 0.000 0.000 0.298 29 I C 0.949 177.069 176.117 0.006 0.000 1.137 29 I CA -0.535 60.772 61.300 0.012 0.000 1.314 29 I CB -1.018 36.996 38.000 0.023 0.000 1.444 29 I HN -0.015 nan 8.210 nan 0.000 0.541 30 T N 1.843 116.390 114.554 -0.011 0.000 2.882 30 T HA 0.220 4.570 4.350 0.000 0.000 0.287 30 T C 1.254 175.910 174.700 -0.073 0.000 1.014 30 T CA -0.774 61.300 62.100 -0.044 0.000 1.049 30 T CB 1.925 70.764 68.868 -0.049 0.000 1.001 30 T HN 0.644 nan 8.240 nan 0.000 0.525 31 K N 1.347 121.636 120.400 -0.185 0.000 2.059 31 K HA -0.136 4.184 4.320 0.000 0.000 0.212 31 K C -0.933 175.548 176.600 -0.197 0.000 1.050 31 K CA 1.739 57.790 56.287 -0.394 0.000 0.927 31 K CB -1.364 30.693 32.500 -0.738 0.000 0.714 31 K HN 0.441 nan 8.250 nan 0.000 0.447 32 P HA -0.085 nan 4.420 nan 0.000 0.218 32 P C 0.892 178.185 177.300 -0.012 0.000 1.149 32 P CA 1.739 64.807 63.100 -0.054 0.000 0.817 32 P CB -0.034 31.637 31.700 -0.048 0.000 0.785 33 A N -0.327 122.487 122.820 -0.010 0.000 1.858 33 A HA -0.180 4.141 4.320 0.000 0.000 0.216 33 A C 2.198 179.802 177.584 0.033 0.000 1.190 33 A CA 1.483 53.525 52.037 0.009 0.000 0.617 33 A CB -1.635 17.368 19.000 0.005 0.000 0.827 33 A HN 0.096 nan 8.150 nan 0.000 0.443 34 I N -0.592 120.016 120.570 0.063 0.000 2.208 34 I HA -0.287 3.883 4.170 0.000 0.000 0.245 34 I C 2.721 178.913 176.117 0.125 0.000 1.097 34 I CA 1.828 63.197 61.300 0.116 0.000 1.363 34 I CB -0.312 37.833 38.000 0.241 0.000 1.051 34 I HN 0.447 nan 8.210 nan 0.000 0.413 35 R N 1.310 121.896 120.500 0.144 0.000 2.092 35 R HA -0.146 4.194 4.340 0.000 0.000 0.231 35 R C 2.392 178.728 176.300 0.061 0.000 1.119 35 R CA 1.275 57.451 56.100 0.127 0.000 0.970 35 R CB -0.163 30.209 30.300 0.120 0.000 0.864 35 R HN 0.268 nan 8.270 nan 0.000 0.440 36 R N 0.395 120.918 120.500 0.039 0.000 2.073 36 R HA -0.085 4.256 4.340 0.000 0.000 0.234 36 R C 2.468 178.777 176.300 0.015 0.000 1.134 36 R CA 1.642 57.755 56.100 0.021 0.000 0.952 36 R CB -0.418 29.890 30.300 0.013 0.000 0.850 36 R HN 0.263 nan 8.270 nan 0.000 0.433 37 L N 0.166 121.398 121.223 0.015 0.000 1.989 37 L HA -0.213 4.127 4.340 0.000 0.000 0.211 37 L C 2.729 179.598 176.870 -0.001 0.000 1.071 37 L CA 1.450 56.291 54.840 0.002 0.000 0.749 37 L CB -0.653 41.404 42.059 -0.004 0.000 0.890 37 L HN 0.256 nan 8.230 nan 0.000 0.431 38 A N -0.177 122.648 122.820 0.008 0.000 1.917 38 A HA -0.237 4.083 4.320 0.000 0.000 0.219 38 A C 2.370 179.954 177.584 0.001 0.000 1.182 38 A CA 1.655 53.692 52.037 0.000 0.000 0.633 38 A CB -0.514 18.489 19.000 0.006 0.000 0.819 38 A HN 0.305 nan 8.150 nan 0.000 0.448 39 R N -0.794 119.712 120.500 0.009 0.000 2.081 39 R HA -0.138 4.202 4.340 0.000 0.000 0.235 39 R C 2.363 178.664 176.300 0.001 0.000 1.131 39 R CA 1.580 57.684 56.100 0.007 0.000 0.960 39 R CB -0.643 29.664 30.300 0.011 0.000 0.856 39 R HN 0.696 nan 8.270 nan 0.000 0.436 40 R N 0.500 121.000 120.500 -0.001 0.000 2.120 40 R HA -0.086 4.254 4.340 0.000 0.000 0.234 40 R C 1.794 178.089 176.300 -0.008 0.000 1.123 40 R CA 1.606 57.704 56.100 -0.004 0.000 0.975 40 R CB -0.363 29.933 30.300 -0.005 0.000 0.866 40 R HN 0.271 nan 8.270 nan 0.000 0.446 41 G N -1.236 107.557 108.800 -0.011 0.000 3.181 41 G HA2 0.189 4.149 3.960 0.000 0.000 0.219 41 G HA3 0.189 4.149 3.960 0.000 0.000 0.219 41 G C 0.682 175.574 174.900 -0.013 0.000 1.182 41 G CA 0.225 45.316 45.100 -0.015 0.000 0.791 41 G HN 0.533 nan 8.290 nan 0.000 0.537 42 G N -1.038 107.757 108.800 -0.008 0.000 2.137 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.237 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.237 42 G C 0.163 175.059 174.900 -0.007 0.000 1.002 42 G CA 0.069 45.165 45.100 -0.007 0.000 0.702 42 G HN 0.696 nan 8.290 nan 0.000 0.515 43 V N 0.580 120.490 119.914 -0.007 0.000 2.498 43 V HA 0.408 4.528 4.120 0.000 0.000 0.279 43 V C 1.493 177.585 176.094 -0.003 0.000 1.048 43 V CA 0.698 62.993 62.300 -0.009 0.000 0.967 43 V CB 1.615 33.430 31.823 -0.014 0.000 0.988 43 V HN 0.406 nan 8.190 nan 0.000 0.473 44 K N 4.023 124.421 120.400 -0.004 0.000 2.141 44 K HA 0.211 4.531 4.320 0.000 0.000 0.202 44 K C 0.975 177.577 176.600 0.004 0.000 1.045 44 K CA 0.288 56.575 56.287 0.001 0.000 0.971 44 K CB 0.402 32.901 32.500 -0.001 0.000 0.795 44 K HN 0.592 nan 8.250 nan 0.000 0.459 45 R N 0.398 120.897 120.500 -0.002 0.000 2.750 45 R HA 0.485 4.825 4.340 0.000 0.000 0.281 45 R C -1.487 174.806 176.300 -0.012 0.000 0.972 45 R CA -0.578 55.523 56.100 0.001 0.000 0.912 45 R CB 1.478 31.777 30.300 -0.001 0.000 1.187 45 R HN 0.067 nan 8.270 nan 0.000 0.464 46 I N 2.200 122.765 120.570 -0.008 0.000 2.500 46 I HA 0.146 4.316 4.170 0.000 0.000 0.286 46 I C -0.108 175.970 176.117 -0.065 0.000 1.063 46 I CA -0.610 60.659 61.300 -0.051 0.000 1.062 46 I CB 2.076 40.047 38.000 -0.049 0.000 1.223 46 I HN 0.585 nan 8.210 nan 0.000 0.435 47 S N 3.922 119.563 115.700 -0.099 0.000 2.560 47 S HA 0.136 4.606 4.470 0.000 0.000 0.284 47 S C 1.492 176.011 174.600 -0.136 0.000 1.327 47 S CA 0.331 58.480 58.200 -0.084 0.000 1.055 47 S CB 1.313 64.465 63.200 -0.079 0.000 0.868 47 S HN 0.851 nan 8.310 nan 0.000 0.506 48 G N 3.233 112.020 108.800 -0.022 0.000 2.432 48 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 48 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 48 G C 1.173 176.085 174.900 0.020 0.000 1.135 48 G CA 0.758 45.908 45.100 0.083 0.000 0.767 48 G HN 0.752 nan 8.290 nan 0.000 0.550 49 L N 0.635 121.829 121.223 -0.048 0.000 2.465 49 L HA 0.073 4.413 4.340 0.000 0.000 0.224 49 L C 2.480 179.279 176.870 -0.119 0.000 1.145 49 L CA -0.198 54.616 54.840 -0.042 0.000 0.834 49 L CB -0.229 41.812 42.059 -0.031 0.000 0.944 49 L HN 0.095 nan 8.230 nan 0.000 0.451 50 I N -0.455 119.941 120.570 -0.290 0.000 2.335 50 I HA -0.305 3.865 4.170 0.000 0.000 0.251 50 I C 2.476 178.397 176.117 -0.328 0.000 1.129 50 I CA 1.882 62.964 61.300 -0.362 0.000 1.402 50 I CB -0.761 36.935 38.000 -0.507 0.000 1.069 50 I HN 0.253 nan 8.210 nan 0.000 0.424 51 Y N 0.965 121.262 120.300 -0.004 0.000 2.133 51 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 51 Y C 2.644 178.543 175.900 -0.002 0.000 1.134 51 Y CA 0.898 58.995 58.100 -0.004 0.000 1.133 51 Y CB -0.853 37.605 38.460 -0.003 0.000 0.987 51 Y HN 0.072 nan 8.280 nan 0.000 0.502 52 E N 0.476 120.752 120.200 0.127 0.000 2.077 52 E HA -0.213 4.137 4.350 0.000 0.000 0.193 52 E C 2.148 178.769 176.600 0.036 0.000 0.989 52 E CA 1.300 57.743 56.400 0.072 0.000 0.800 52 E CB -0.253 29.480 29.700 0.055 0.000 0.746 52 E HN 0.510 nan 8.360 nan 0.000 0.452 53 E N -0.174 120.029 120.200 0.005 0.000 2.051 53 E HA -0.127 4.223 4.350 0.000 0.000 0.192 53 E C 1.938 178.536 176.600 -0.003 0.000 0.991 53 E CA 1.930 58.325 56.400 -0.009 0.000 0.799 53 E CB -0.206 29.474 29.700 -0.034 0.000 0.748 53 E HN 0.143 nan 8.360 nan 0.000 0.449 54 T N 0.540 115.089 114.554 -0.008 0.000 2.684 54 T HA -0.173 4.177 4.350 0.000 0.000 0.267 54 T C 1.797 176.511 174.700 0.022 0.000 1.036 54 T CA 1.632 63.733 62.100 0.002 0.000 1.148 54 T CB -0.259 68.614 68.868 0.009 0.000 0.863 54 T HN 0.206 nan 8.240 nan 0.000 0.436 55 R N 0.572 121.097 120.500 0.041 0.000 2.073 55 R HA -0.029 4.311 4.340 0.000 0.000 0.234 55 R C 2.952 179.275 176.300 0.038 0.000 1.134 55 R CA 1.342 57.467 56.100 0.042 0.000 0.952 55 R CB -0.909 29.420 30.300 0.049 0.000 0.850 55 R HN 0.452 nan 8.270 nan 0.000 0.433 56 G N 0.808 109.628 108.800 0.033 0.000 2.476 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 56 G C 1.506 176.429 174.900 0.039 0.000 1.164 56 G CA 0.840 45.959 45.100 0.031 0.000 0.768 56 G HN 0.158 nan 8.290 nan 0.000 0.560 57 V N 0.454 120.388 119.914 0.034 0.000 2.332 57 V HA -0.139 3.981 4.120 0.000 0.000 0.248 57 V C 2.730 178.869 176.094 0.075 0.000 1.055 57 V CA 1.824 64.151 62.300 0.044 0.000 1.038 57 V CB -0.256 31.577 31.823 0.017 0.000 0.651 57 V HN 0.374 nan 8.190 nan 0.000 0.450 58 L N 0.377 121.635 121.223 0.058 0.000 2.056 58 L HA -0.145 4.195 4.340 0.000 0.000 0.207 58 L C 2.394 179.345 176.870 0.135 0.000 1.078 58 L CA 2.333 57.223 54.840 0.084 0.000 0.749 58 L CB -0.821 41.265 42.059 0.044 0.000 0.901 58 L HN 0.293 nan 8.230 nan 0.000 0.433 59 K N -1.186 119.268 120.400 0.088 0.000 2.097 59 K HA -0.123 4.197 4.320 0.000 0.000 0.206 59 K C 1.846 178.493 176.600 0.078 0.000 1.049 59 K CA 1.670 58.001 56.287 0.074 0.000 0.933 59 K CB -0.099 32.429 32.500 0.047 0.000 0.717 59 K HN 0.271 nan 8.250 nan 0.000 0.442 60 V N 1.000 120.965 119.914 0.085 0.000 2.515 60 V HA -0.190 3.930 4.120 0.000 0.000 0.250 60 V C 1.931 178.079 176.094 0.091 0.000 1.058 60 V CA 1.664 64.007 62.300 0.071 0.000 1.064 60 V CB -0.556 31.306 31.823 0.066 0.000 0.675 60 V HN 0.340 nan 8.190 nan 0.000 0.461 61 F N 0.486 120.436 119.950 0.001 0.000 2.060 61 F HA -0.163 4.364 4.527 0.000 0.000 0.295 61 F C 2.062 177.862 175.800 0.001 0.000 1.120 61 F CA 1.802 59.802 58.000 0.001 0.000 1.205 61 F CB -0.259 38.741 39.000 0.000 0.000 0.986 61 F HN 0.015 nan 8.300 nan 0.000 0.470 62 L N 0.285 121.595 121.223 0.144 0.000 2.012 62 L HA -0.247 4.093 4.340 0.000 0.000 0.210 62 L C 2.398 179.233 176.870 -0.058 0.000 1.073 62 L CA 1.889 56.744 54.840 0.026 0.000 0.748 62 L CB -0.995 41.124 42.059 0.100 0.000 0.891 62 L HN 0.198 nan 8.230 nan 0.000 0.431 63 E N 0.134 120.319 120.200 -0.025 0.000 2.068 63 E HA -0.280 4.070 4.350 0.000 0.000 0.207 63 E C 2.015 178.567 176.600 -0.081 0.000 1.032 63 E CA 1.778 58.155 56.400 -0.038 0.000 0.839 63 E CB -0.281 29.409 29.700 -0.018 0.000 0.758 63 E HN 0.457 nan 8.360 nan 0.000 0.457 64 N N 0.281 118.909 118.700 -0.119 0.000 2.061 64 N HA -0.148 4.592 4.740 0.000 0.000 0.193 64 N C 1.970 177.367 175.510 -0.189 0.000 1.030 64 N CA 1.210 54.170 53.050 -0.151 0.000 0.856 64 N CB -0.445 37.938 38.487 -0.173 0.000 1.023 64 N HN 0.030 nan 8.380 nan 0.000 0.424 65 V N 1.458 121.197 119.914 -0.292 0.000 2.379 65 V HA -0.114 4.006 4.120 0.000 0.000 0.245 65 V C 2.299 178.325 176.094 -0.113 0.000 1.044 65 V CA 1.079 63.231 62.300 -0.246 0.000 1.036 65 V CB -0.356 31.249 31.823 -0.363 0.000 0.664 65 V HN 0.200 nan 8.190 nan 0.000 0.453 66 I N -0.297 120.218 120.570 -0.092 0.000 2.202 66 I HA -0.221 3.949 4.170 0.000 0.000 0.242 66 I C 2.761 178.858 176.117 -0.033 0.000 1.091 66 I CA 1.530 62.804 61.300 -0.042 0.000 1.368 66 I CB -0.476 37.507 38.000 -0.028 0.000 1.058 66 I HN 0.211 nan 8.210 nan 0.000 0.410 67 R N 1.044 121.514 120.500 -0.049 0.000 2.134 67 R HA -0.270 4.070 4.340 0.000 0.000 0.248 67 R C 1.770 178.033 176.300 -0.062 0.000 1.143 67 R CA 2.540 58.610 56.100 -0.050 0.000 0.957 67 R CB -0.281 29.984 30.300 -0.058 0.000 0.867 67 R HN 0.320 nan 8.270 nan 0.000 0.441 68 D N -0.508 119.851 120.400 -0.068 0.000 2.149 68 D HA -0.030 4.610 4.640 0.000 0.000 0.201 68 D C 1.689 177.966 176.300 -0.038 0.000 0.972 68 D CA 1.348 55.286 54.000 -0.103 0.000 0.835 68 D CB -0.199 40.562 40.800 -0.065 0.000 0.966 68 D HN 0.395 nan 8.370 nan 0.000 0.476 69 A N 0.418 123.286 122.820 0.080 0.000 1.873 69 A HA -0.116 4.204 4.320 0.000 0.000 0.215 69 A C 2.413 180.085 177.584 0.147 0.000 1.186 69 A CA 1.057 53.213 52.037 0.198 0.000 0.616 69 A CB -0.760 18.299 19.000 0.098 0.000 0.823 69 A HN 0.137 nan 8.150 nan 0.000 0.442 70 V N -0.070 119.877 119.914 0.055 0.000 2.594 70 V HA -0.202 3.918 4.120 0.000 0.000 0.253 70 V C 2.649 178.757 176.094 0.024 0.000 1.069 70 V CA 2.334 64.657 62.300 0.039 0.000 1.082 70 V CB -1.050 30.780 31.823 0.012 0.000 0.680 70 V HN 0.615 nan 8.190 nan 0.000 0.469 71 T N -1.159 113.372 114.554 -0.038 0.000 2.821 71 T HA -0.156 4.194 4.350 0.000 0.000 0.267 71 T C 1.676 176.344 174.700 -0.053 0.000 1.046 71 T CA 1.443 63.488 62.100 -0.092 0.000 1.139 71 T CB -0.310 68.428 68.868 -0.218 0.000 0.871 71 T HN 0.544 nan 8.240 nan 0.000 0.454 72 Y N 1.281 121.611 120.300 0.049 0.000 2.352 72 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 72 Y C 2.937 178.899 175.900 0.104 0.000 1.136 72 Y CA 0.698 58.844 58.100 0.076 0.000 1.227 72 Y CB -0.376 38.143 38.460 0.098 0.000 0.991 72 Y HN 0.171 nan 8.280 nan 0.000 0.545 73 T N -0.439 114.249 114.554 0.223 0.000 2.732 73 T HA -0.161 4.189 4.350 0.000 0.000 0.261 73 T C 1.581 176.353 174.700 0.120 0.000 1.040 73 T CA 1.404 63.592 62.100 0.147 0.000 1.145 73 T CB -0.249 68.676 68.868 0.096 0.000 0.866 73 T HN 0.340 nan 8.240 nan 0.000 0.427 74 E N 0.020 120.277 120.200 0.094 0.000 2.114 74 E HA -0.255 4.095 4.350 0.000 0.000 0.199 74 E C 2.076 178.728 176.600 0.087 0.000 1.008 74 E CA 1.561 58.001 56.400 0.068 0.000 0.810 74 E CB -0.185 29.541 29.700 0.044 0.000 0.739 74 E HN 0.570 nan 8.360 nan 0.000 0.456 75 H N -0.236 118.858 119.070 0.041 0.000 2.321 75 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 75 H C 1.709 177.070 175.328 0.055 0.000 1.087 75 H CA 1.749 57.825 56.048 0.046 0.000 1.319 75 H CB -0.053 29.748 29.762 0.065 0.000 1.379 75 H HN 0.158 nan 8.280 nan 0.000 0.501 76 A N 0.201 123.130 122.820 0.182 0.000 2.248 76 A HA -0.022 4.298 4.320 0.000 0.000 0.210 76 A C 0.772 178.377 177.584 0.035 0.000 1.174 76 A CA 0.847 52.950 52.037 0.111 0.000 0.750 76 A CB -0.375 18.711 19.000 0.142 0.000 0.780 76 A HN 0.617 nan 8.150 nan 0.000 0.478 77 K N -1.196 119.212 120.400 0.013 0.000 3.071 77 K HA -0.183 4.137 4.320 0.000 0.000 0.265 77 K C -0.087 176.522 176.600 0.016 0.000 1.060 77 K CA 1.000 57.286 56.287 -0.002 0.000 0.767 77 K CB -1.335 31.150 32.500 -0.025 0.000 1.241 77 K HN 0.676 nan 8.250 nan 0.000 0.486 78 R N 0.055 120.575 120.500 0.033 0.000 2.782 78 R HA 0.389 4.729 4.340 0.000 0.000 0.258 78 R C 0.592 176.909 176.300 0.028 0.000 1.055 78 R CA -0.844 55.275 56.100 0.032 0.000 1.065 78 R CB 0.756 31.082 30.300 0.044 0.000 1.172 78 R HN 0.003 nan 8.270 nan 0.000 0.510 79 K N -0.320 120.094 120.400 0.023 0.000 2.402 79 K HA 0.177 4.497 4.320 0.000 0.000 0.204 79 K C -0.686 175.925 176.600 0.018 0.000 1.056 79 K CA 0.226 56.524 56.287 0.018 0.000 1.069 79 K CB 1.507 34.014 32.500 0.013 0.000 0.888 79 K HN 0.412 nan 8.250 nan 0.000 0.546 80 T N 0.861 115.429 114.554 0.022 0.000 2.812 80 T HA 0.284 4.634 4.350 0.000 0.000 0.282 80 T C -0.461 174.254 174.700 0.025 0.000 0.990 80 T CA -0.624 61.488 62.100 0.019 0.000 0.960 80 T CB 2.228 71.106 68.868 0.016 0.000 0.948 80 T HN -0.271 nan 8.240 nan 0.000 0.438 81 V N 4.791 124.717 119.914 0.019 0.000 2.439 81 V HA 0.298 4.418 4.120 0.000 0.000 0.271 81 V C 1.177 177.273 176.094 0.004 0.000 1.040 81 V CA -0.465 61.847 62.300 0.020 0.000 1.002 81 V CB 0.307 32.137 31.823 0.012 0.000 1.000 81 V HN 1.095 nan 8.190 nan 0.000 0.477 82 T N 2.516 117.072 114.554 0.004 0.000 2.918 82 T HA 0.579 4.929 4.350 0.000 0.000 0.283 82 T C 1.376 176.040 174.700 -0.061 0.000 1.001 82 T CA -0.054 62.034 62.100 -0.020 0.000 1.041 82 T CB 1.784 70.645 68.868 -0.012 0.000 1.028 82 T HN 0.678 nan 8.240 nan 0.000 0.511 83 A N 2.326 125.100 122.820 -0.076 0.000 1.903 83 A HA -0.126 4.194 4.320 0.000 0.000 0.219 83 A C 2.425 179.894 177.584 -0.192 0.000 1.191 83 A CA 1.958 53.920 52.037 -0.124 0.000 0.638 83 A CB -0.975 17.990 19.000 -0.059 0.000 0.823 83 A HN 0.817 nan 8.150 nan 0.000 0.451 84 M N 0.236 119.694 119.600 -0.236 0.000 2.082 84 M HA -0.183 4.297 4.480 0.000 0.000 0.258 84 M C 1.580 177.549 176.300 -0.553 0.000 1.069 84 M CA 1.698 56.677 55.300 -0.534 0.000 1.102 84 M CB -1.839 30.500 32.600 -0.435 0.000 1.336 84 M HN 0.429 nan 8.290 nan 0.000 0.404 85 D N 0.071 120.354 120.400 -0.195 0.000 2.133 85 D HA -0.126 4.515 4.640 0.000 0.000 0.195 85 D C 2.273 178.569 176.300 -0.006 0.000 0.997 85 D CA 1.269 55.254 54.000 -0.024 0.000 0.840 85 D CB -0.329 40.530 40.800 0.098 0.000 0.947 85 D HN 0.232 nan 8.370 nan 0.000 0.452 86 V N 0.800 120.667 119.914 -0.078 0.000 2.283 86 V HA -0.176 3.944 4.120 0.000 0.000 0.243 86 V C 2.748 178.795 176.094 -0.079 0.000 1.039 86 V CA 0.871 63.133 62.300 -0.064 0.000 1.016 86 V CB -0.455 31.298 31.823 -0.116 0.000 0.650 86 V HN 0.031 nan 8.190 nan 0.000 0.449 87 V N -0.658 119.152 119.914 -0.173 0.000 2.324 87 V HA -0.332 3.788 4.120 0.000 0.000 0.250 87 V C 2.160 178.212 176.094 -0.071 0.000 1.060 87 V CA 2.326 64.540 62.300 -0.144 0.000 1.042 87 V CB -0.836 30.861 31.823 -0.210 0.000 0.650 87 V HN 0.603 nan 8.190 nan 0.000 0.450 88 Y N -0.261 119.983 120.300 -0.093 0.000 2.373 88 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 88 Y C 2.467 178.389 175.900 0.036 0.000 1.129 88 Y CA 0.489 58.501 58.100 -0.146 0.000 1.226 88 Y CB -0.298 37.830 38.460 -0.554 0.000 1.000 88 Y HN 0.249 nan 8.280 nan 0.000 0.549 89 A N 0.325 123.296 122.820 0.252 0.000 1.897 89 A HA -0.098 4.222 4.320 0.000 0.000 0.215 89 A C 2.107 179.758 177.584 0.113 0.000 1.181 89 A CA 1.018 53.211 52.037 0.260 0.000 0.620 89 A CB -0.894 18.215 19.000 0.181 0.000 0.821 89 A HN 0.443 nan 8.150 nan 0.000 0.443 90 L N -0.553 120.711 121.223 0.069 0.000 2.046 90 L HA -0.210 4.130 4.340 0.000 0.000 0.208 90 L C 2.595 179.509 176.870 0.073 0.000 1.077 90 L CA 1.903 56.771 54.840 0.047 0.000 0.747 90 L CB -0.395 41.694 42.059 0.050 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.432 91 K N 0.858 121.322 120.400 0.107 0.000 2.009 91 K HA -0.228 4.092 4.320 0.000 0.000 0.210 91 K C 2.240 178.894 176.600 0.090 0.000 1.049 91 K CA 1.934 58.288 56.287 0.111 0.000 0.929 91 K CB -0.049 32.541 32.500 0.150 0.000 0.714 91 K HN 0.333 nan 8.250 nan 0.000 0.440 92 R N -0.406 120.158 120.500 0.107 0.000 2.276 92 R HA -0.004 4.336 4.340 0.000 0.000 0.203 92 R C 1.498 177.823 176.300 0.042 0.000 1.017 92 R CA 0.615 56.762 56.100 0.078 0.000 1.010 92 R CB 0.008 30.368 30.300 0.099 0.000 0.900 92 R HN 0.154 nan 8.270 nan 0.000 0.469 93 Q N 0.767 120.586 119.800 0.031 0.000 2.451 93 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 93 Q C 0.748 176.761 176.000 0.022 0.000 0.947 93 Q CA 0.988 56.792 55.803 0.001 0.000 0.937 93 Q CB 0.731 29.439 28.738 -0.050 0.000 1.025 93 Q HN 0.699 nan 8.270 nan 0.000 0.511 94 G N 1.698 110.520 108.800 0.036 0.000 2.212 94 G HA2 -0.267 3.694 3.960 0.000 0.000 0.255 94 G HA3 -0.267 3.694 3.960 0.000 0.000 0.255 94 G C 0.136 175.063 174.900 0.045 0.000 1.062 94 G CA -0.019 45.103 45.100 0.038 0.000 0.815 94 G HN 0.265 nan 8.290 nan 0.000 0.497 95 R N 0.253 120.786 120.500 0.054 0.000 2.711 95 R HA 0.168 4.508 4.340 0.000 0.000 0.350 95 R C 0.232 176.562 176.300 0.049 0.000 1.146 95 R CA -0.295 55.845 56.100 0.067 0.000 1.190 95 R CB 0.362 30.742 30.300 0.134 0.000 1.312 95 R HN 0.275 nan 8.270 nan 0.000 0.635 96 T N 2.107 116.673 114.554 0.021 0.000 2.819 96 T HA -0.066 4.284 4.350 0.000 0.000 0.282 96 T C -0.026 174.652 174.700 -0.037 0.000 1.013 96 T CA 0.658 62.766 62.100 0.013 0.000 1.159 96 T CB 0.254 69.115 68.868 -0.011 0.000 1.007 96 T HN 0.088 nan 8.240 nan 0.000 0.514 97 L N 5.413 126.671 121.223 0.057 0.000 2.322 97 L HA 0.547 4.887 4.340 0.000 0.000 0.281 97 L C -1.359 175.673 176.870 0.271 0.000 1.014 97 L CA -0.796 54.108 54.840 0.107 0.000 0.815 97 L CB 0.847 43.007 42.059 0.169 0.000 1.247 97 L HN 0.446 nan 8.230 nan 0.000 0.421 98 Y N 3.421 123.782 120.300 0.102 0.000 2.361 98 Y HA 0.653 5.203 4.550 0.000 0.000 0.332 98 Y C 1.176 177.072 175.900 -0.008 0.000 1.101 98 Y CA -1.151 56.978 58.100 0.049 0.000 1.137 98 Y CB 1.915 40.382 38.460 0.013 0.000 1.207 98 Y HN 0.731 nan 8.280 nan 0.000 0.463 99 G N 1.149 109.976 108.800 0.044 0.000 2.183 99 G HA2 -0.212 3.748 3.960 0.000 0.000 0.168 99 G HA3 -0.212 3.748 3.960 0.000 0.000 0.168 99 G C -0.155 174.347 174.900 -0.665 0.000 1.008 99 G CA -0.306 44.601 45.100 -0.322 0.000 0.677 99 G HN 0.514 nan 8.290 nan 0.000 0.498 100 F N 0.349 120.305 119.950 0.011 0.000 2.880 100 F HA 0.414 4.941 4.527 0.000 0.000 0.328 100 F C 1.758 177.527 175.800 -0.052 0.000 1.146 100 F CA 0.230 58.217 58.000 -0.021 0.000 1.135 100 F CB 1.250 40.235 39.000 -0.024 0.000 1.151 100 F HN 0.195 nan 8.300 nan 0.000 0.523 101 G N 0.571 109.404 108.800 0.055 0.000 3.518 101 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 101 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 101 G C 0.725 175.617 174.900 -0.012 0.000 1.199 101 G CA 0.129 45.231 45.100 0.004 0.000 0.899 101 G HN 0.344 nan 8.290 nan 0.000 0.533 102 G N 0.000 108.797 108.800 -0.006 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925