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 3lay_1_H DATA FIRST_RESID 43 DATA SEQUENCE PLTTEQQATA QKIYDDYYTQ TSALRQQLIS KRYEYNALLT ASSPDTAKIN DATA SEQUENCE AVAKEMESLG QKLDEQRVKR DVAMAQAGIP 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.295 177.300 -0.008 0.000 1.155 43 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 43 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 44 L N -0.237 120.981 121.223 -0.008 0.000 2.434 44 L HA 0.636 4.976 4.340 -0.000 0.000 0.260 44 L C 0.458 177.325 176.870 -0.005 0.000 0.983 44 L CA -0.840 53.995 54.840 -0.007 0.000 0.820 44 L CB 2.533 44.586 42.059 -0.011 0.000 1.361 44 L HN 0.705 nan 8.230 nan 0.000 0.410 45 T N -0.010 114.543 114.554 -0.003 0.000 2.860 45 T HA 0.046 4.396 4.350 -0.000 0.000 0.299 45 T C 1.222 175.922 174.700 0.000 0.000 1.045 45 T CA -0.177 61.923 62.100 -0.001 0.000 1.071 45 T CB 1.359 70.227 68.868 0.001 0.000 0.985 45 T HN 0.697 nan 8.240 nan 0.000 0.537 46 T N 2.206 116.761 114.554 0.001 0.000 2.684 46 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 46 T C 1.927 176.630 174.700 0.005 0.000 1.036 46 T CA 1.550 63.651 62.100 0.003 0.000 1.148 46 T CB -0.253 68.617 68.868 0.003 0.000 0.863 46 T HN 0.588 nan 8.240 nan 0.000 0.436 47 E N 1.000 121.204 120.200 0.005 0.000 2.058 47 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 47 E C 2.493 179.098 176.600 0.009 0.000 0.997 47 E CA 1.214 57.618 56.400 0.008 0.000 0.801 47 E CB -0.178 29.526 29.700 0.006 0.000 0.746 47 E HN 0.553 nan 8.360 nan 0.000 0.450 48 Q N -0.339 119.465 119.800 0.007 0.000 2.046 48 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 48 Q C 2.402 178.408 176.000 0.010 0.000 0.975 48 Q CA 1.552 57.360 55.803 0.008 0.000 0.836 48 Q CB -0.201 28.539 28.738 0.004 0.000 0.896 48 Q HN 0.145 nan 8.270 nan 0.000 0.428 49 Q N 0.215 120.018 119.800 0.005 0.000 2.020 49 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 49 Q C 2.212 178.220 176.000 0.014 0.000 0.982 49 Q CA 1.394 57.199 55.803 0.002 0.000 0.838 49 Q CB -0.712 28.024 28.738 -0.004 0.000 0.899 49 Q HN 0.603 nan 8.270 nan 0.000 0.423 50 A N -0.067 122.762 122.820 0.016 0.000 1.869 50 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 50 A C 2.435 180.039 177.584 0.032 0.000 1.203 50 A CA 2.692 54.743 52.037 0.023 0.000 0.638 50 A CB -1.585 17.426 19.000 0.018 0.000 0.831 50 A HN 0.630 nan 8.150 nan 0.000 0.450 51 T N -0.080 114.491 114.554 0.029 0.000 2.720 51 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 51 T C 2.130 176.862 174.700 0.053 0.000 1.037 51 T CA 1.745 63.866 62.100 0.035 0.000 1.144 51 T CB -0.437 68.446 68.868 0.026 0.000 0.864 51 T HN 0.650 nan 8.240 nan 0.000 0.444 52 A N 0.778 123.632 122.820 0.056 0.000 1.968 52 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 52 A C 2.239 179.903 177.584 0.133 0.000 1.169 52 A CA 1.496 53.590 52.037 0.095 0.000 0.638 52 A CB -0.559 18.474 19.000 0.054 0.000 0.812 52 A HN 0.371 nan 8.150 nan 0.000 0.446 53 Q N 0.326 120.176 119.800 0.084 0.000 2.084 53 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 53 Q C 1.988 178.067 176.000 0.133 0.000 0.978 53 Q CA 2.268 58.132 55.803 0.101 0.000 0.844 53 Q CB -0.311 28.465 28.738 0.064 0.000 0.898 53 Q HN 0.680 nan 8.270 nan 0.000 0.426 54 K N -0.473 119.986 120.400 0.097 0.000 2.057 54 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 54 K C 2.002 178.659 176.600 0.094 0.000 1.050 54 K CA 1.232 57.571 56.287 0.086 0.000 0.935 54 K CB -0.200 32.333 32.500 0.056 0.000 0.715 54 K HN 0.257 nan 8.250 nan 0.000 0.439 55 I N 0.161 120.787 120.570 0.094 0.000 2.127 55 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 55 I C 1.941 178.069 176.117 0.019 0.000 1.075 55 I CA 1.555 62.884 61.300 0.048 0.000 1.334 55 I CB -0.334 37.687 38.000 0.035 0.000 1.040 55 I HN 0.228 nan 8.210 nan 0.000 0.405 56 Y N 0.821 121.113 120.300 -0.013 0.000 2.224 56 Y HA -0.278 4.272 4.550 0.000 0.000 0.289 56 Y C 2.357 178.294 175.900 0.063 0.000 1.146 56 Y CA 1.469 59.542 58.100 -0.045 0.000 1.182 56 Y CB -0.268 38.185 38.460 -0.011 0.000 0.983 56 Y HN 0.190 nan 8.280 nan 0.000 0.524 57 D N -0.158 120.400 120.400 0.263 0.000 2.144 57 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 57 D C 1.605 178.000 176.300 0.159 0.000 0.984 57 D CA 1.422 55.569 54.000 0.245 0.000 0.834 57 D CB -0.293 40.611 40.800 0.173 0.000 0.955 57 D HN 0.335 nan 8.370 nan 0.000 0.465 58 D N -0.696 119.762 120.400 0.097 0.000 2.097 58 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 58 D C 1.911 178.230 176.300 0.031 0.000 0.984 58 D CA 0.574 54.606 54.000 0.054 0.000 0.826 58 D CB -0.548 40.272 40.800 0.034 0.000 0.973 58 D HN 0.291 nan 8.370 nan 0.000 0.460 59 Y N 0.826 121.041 120.300 -0.141 0.000 2.081 59 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 59 Y C 2.120 177.931 175.900 -0.149 0.000 1.163 59 Y CA 1.675 59.635 58.100 -0.233 0.000 1.135 59 Y CB -0.644 37.529 38.460 -0.478 0.000 0.970 59 Y HN -0.069 nan 8.280 nan 0.000 0.498 60 Y N 0.580 120.847 120.300 -0.054 0.000 2.128 60 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 60 Y C 2.756 178.563 175.900 -0.155 0.000 1.154 60 Y CA 1.992 60.002 58.100 -0.151 0.000 1.149 60 Y CB -1.276 37.212 38.460 0.046 0.000 0.976 60 Y HN 0.145 nan 8.280 nan 0.000 0.505 61 T N -0.104 114.504 114.554 0.089 0.000 2.652 61 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 61 T C 1.716 176.398 174.700 -0.030 0.000 1.039 61 T CA 1.765 63.885 62.100 0.032 0.000 1.153 61 T CB -0.502 68.391 68.868 0.040 0.000 0.863 61 T HN 0.407 nan 8.240 nan 0.000 0.428 62 Q N 0.786 120.551 119.800 -0.059 0.000 2.368 62 Q HA -0.078 4.262 4.340 -0.000 0.000 0.210 62 Q C 2.198 178.127 176.000 -0.119 0.000 0.982 62 Q CA 1.500 57.258 55.803 -0.075 0.000 0.884 62 Q CB -0.338 28.359 28.738 -0.068 0.000 0.933 62 Q HN 0.730 nan 8.270 nan 0.000 0.460 63 T N -4.934 109.505 114.554 -0.191 0.000 3.003 63 T HA 0.182 4.532 4.350 -0.000 0.000 0.261 63 T C 1.624 176.248 174.700 -0.127 0.000 1.003 63 T CA 0.216 62.185 62.100 -0.219 0.000 0.917 63 T CB 0.428 69.016 68.868 -0.466 0.000 1.084 63 T HN -0.011 nan 8.240 nan 0.000 0.522 64 S N 2.062 117.716 115.700 -0.077 0.000 2.401 64 S HA -0.240 4.230 4.470 -0.000 0.000 0.236 64 S C 2.453 177.038 174.600 -0.025 0.000 1.058 64 S CA 2.097 60.277 58.200 -0.032 0.000 1.151 64 S CB -1.024 62.165 63.200 -0.017 0.000 1.049 64 S HN 0.816 nan 8.310 nan 0.000 0.432 65 A N 0.446 123.251 122.820 -0.025 0.000 1.940 65 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 65 A C 2.145 179.720 177.584 -0.016 0.000 1.176 65 A CA 1.700 53.727 52.037 -0.015 0.000 0.631 65 A CB -0.751 18.240 19.000 -0.014 0.000 0.814 65 A HN 0.511 nan 8.150 nan 0.000 0.446 66 L N -0.359 120.846 121.223 -0.029 0.000 2.017 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 66 L C 2.603 179.462 176.870 -0.018 0.000 1.073 66 L CA 1.890 56.713 54.840 -0.027 0.000 0.745 66 L CB -0.455 41.578 42.059 -0.043 0.000 0.894 66 L HN 0.337 nan 8.230 nan 0.000 0.432 67 R N -1.106 119.382 120.500 -0.021 0.000 2.073 67 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 67 R C 2.273 178.577 176.300 0.006 0.000 1.134 67 R CA 1.720 57.819 56.100 -0.001 0.000 0.952 67 R CB -0.465 29.843 30.300 0.014 0.000 0.850 67 R HN 0.522 nan 8.270 nan 0.000 0.433 68 Q N 0.509 120.314 119.800 0.008 0.000 2.226 68 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 68 Q C 1.960 177.976 176.000 0.028 0.000 0.975 68 Q CA 1.449 57.265 55.803 0.022 0.000 0.866 68 Q CB 0.161 28.912 28.738 0.020 0.000 0.915 68 Q HN 0.133 nan 8.270 nan 0.000 0.440 69 Q N -0.004 119.805 119.800 0.015 0.000 2.245 69 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 69 Q C 1.674 177.681 176.000 0.012 0.000 0.955 69 Q CA 0.737 56.550 55.803 0.017 0.000 0.870 69 Q CB -0.050 28.692 28.738 0.007 0.000 0.945 69 Q HN 0.437 nan 8.270 nan 0.000 0.461 70 L N -0.480 120.742 121.223 -0.001 0.000 2.068 70 L HA 0.090 4.430 4.340 -0.000 0.000 0.204 70 L C 1.905 178.753 176.870 -0.036 0.000 1.076 70 L CA 1.378 56.206 54.840 -0.020 0.000 0.753 70 L CB -0.427 41.618 42.059 -0.023 0.000 0.910 70 L HN 0.291 nan 8.230 nan 0.000 0.439 71 I N -1.102 119.447 120.570 -0.034 0.000 2.163 71 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 71 I C 2.663 178.758 176.117 -0.036 0.000 1.085 71 I CA 1.662 62.909 61.300 -0.088 0.000 1.347 71 I CB -0.491 37.500 38.000 -0.014 0.000 1.044 71 I HN 0.319 nan 8.210 nan 0.000 0.408 72 S N 0.355 116.112 115.700 0.096 0.000 2.368 72 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 72 S C 2.077 176.765 174.600 0.146 0.000 1.030 72 S CA 1.317 59.630 58.200 0.188 0.000 0.999 72 S CB -0.049 63.223 63.200 0.120 0.000 0.844 72 S HN 0.240 nan 8.310 nan 0.000 0.459 73 K N 0.953 121.393 120.400 0.066 0.000 2.148 73 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 73 K C 2.269 178.909 176.600 0.067 0.000 1.050 73 K CA 0.776 57.098 56.287 0.058 0.000 0.942 73 K CB -0.327 32.182 32.500 0.015 0.000 0.724 73 K HN 0.394 nan 8.250 nan 0.000 0.446 74 R N -0.395 120.098 120.500 -0.011 0.000 2.092 74 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 74 R C 2.251 178.599 176.300 0.080 0.000 1.119 74 R CA 1.173 57.275 56.100 0.003 0.000 0.970 74 R CB -0.297 29.925 30.300 -0.130 0.000 0.864 74 R HN 0.168 nan 8.270 nan 0.000 0.440 75 Y N 0.945 121.296 120.300 0.086 0.000 2.128 75 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 75 Y C 2.396 178.337 175.900 0.068 0.000 1.154 75 Y CA 1.471 59.610 58.100 0.065 0.000 1.149 75 Y CB -0.564 37.921 38.460 0.041 0.000 0.976 75 Y HN 0.166 nan 8.280 nan 0.000 0.505 76 E N -0.992 119.356 120.200 0.246 0.000 2.118 76 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 76 E C 2.083 178.782 176.600 0.166 0.000 0.992 76 E CA 1.270 57.769 56.400 0.165 0.000 0.804 76 E CB -0.436 29.343 29.700 0.132 0.000 0.741 76 E HN 0.519 nan 8.360 nan 0.000 0.458 77 Y N 1.477 121.807 120.300 0.051 0.000 2.114 77 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 77 Y C 1.699 177.620 175.900 0.035 0.000 1.143 77 Y CA 2.384 60.502 58.100 0.030 0.000 1.135 77 Y CB -0.544 37.922 38.460 0.010 0.000 0.980 77 Y HN 0.084 nan 8.280 nan 0.000 0.499 78 N N -0.102 118.609 118.700 0.019 0.000 2.188 78 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 78 N C 2.003 177.489 175.510 -0.040 0.000 1.018 78 N CA 1.093 54.103 53.050 -0.068 0.000 0.858 78 N CB -0.365 38.153 38.487 0.050 0.000 0.989 78 N HN 0.477 nan 8.380 nan 0.000 0.426 79 A N 1.164 124.002 122.820 0.030 0.000 1.873 79 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 79 A C 2.107 179.679 177.584 -0.020 0.000 1.193 79 A CA 1.229 53.277 52.037 0.018 0.000 0.629 79 A CB -0.942 18.084 19.000 0.043 0.000 0.826 79 A HN 0.212 nan 8.150 nan 0.000 0.447 80 L N -0.828 120.378 121.223 -0.029 0.000 2.046 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 80 L C 2.532 179.348 176.870 -0.090 0.000 1.077 80 L CA 1.066 55.880 54.840 -0.044 0.000 0.747 80 L CB -0.515 41.531 42.059 -0.022 0.000 0.896 80 L HN 0.375 nan 8.230 nan 0.000 0.432 81 L N -0.425 120.692 121.223 -0.176 0.000 2.275 81 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 81 L C 2.150 178.955 176.870 -0.108 0.000 1.119 81 L CA 1.536 56.264 54.840 -0.188 0.000 0.790 81 L CB -0.552 41.325 42.059 -0.304 0.000 0.919 81 L HN 0.450 nan 8.230 nan 0.000 0.443 82 T N -3.493 111.013 114.554 -0.080 0.000 3.145 82 T HA 0.430 4.780 4.350 -0.000 0.000 0.255 82 T C 0.680 175.361 174.700 -0.033 0.000 1.039 82 T CA -0.015 62.057 62.100 -0.048 0.000 0.928 82 T CB 0.060 68.907 68.868 -0.035 0.000 1.029 82 T HN 0.155 nan 8.240 nan 0.000 0.554 83 A N 1.928 124.728 122.820 -0.033 0.000 2.406 83 A HA 0.528 4.848 4.320 -0.000 0.000 0.243 83 A C 1.914 179.486 177.584 -0.020 0.000 1.082 83 A CA 0.081 52.105 52.037 -0.021 0.000 0.786 83 A CB 0.202 19.191 19.000 -0.018 0.000 1.029 83 A HN 0.507 nan 8.150 nan 0.000 0.495 84 S N 0.464 116.155 115.700 -0.014 0.000 2.359 84 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 84 S C 0.856 175.449 174.600 -0.011 0.000 1.035 84 S CA 1.289 59.482 58.200 -0.012 0.000 1.018 84 S CB -0.670 62.525 63.200 -0.009 0.000 0.876 84 S HN 1.664 nan 8.310 nan 0.000 0.448 85 S N 2.451 118.145 115.700 -0.010 0.000 2.622 85 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 85 S C -2.845 171.749 174.600 -0.010 0.000 1.197 85 S CA -1.511 56.684 58.200 -0.009 0.000 1.146 85 S CB 0.968 64.165 63.200 -0.005 0.000 1.007 85 S HN 0.302 nan 8.310 nan 0.000 0.478 86 P HA 0.165 nan 4.420 nan 0.000 0.263 86 P C -0.945 176.350 177.300 -0.008 0.000 1.195 86 P CA 0.173 63.263 63.100 -0.018 0.000 0.762 86 P CB 0.508 32.194 31.700 -0.024 0.000 0.799 87 D N 2.701 123.098 120.400 -0.004 0.000 2.456 87 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 87 D C 0.815 177.123 176.300 0.012 0.000 1.126 87 D CA -0.241 53.762 54.000 0.005 0.000 0.890 87 D CB 0.535 41.340 40.800 0.008 0.000 1.025 87 D HN 0.169 nan 8.370 nan 0.000 0.511 88 T N 2.052 116.614 114.554 0.013 0.000 2.833 88 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 88 T C 1.834 176.552 174.700 0.031 0.000 1.054 88 T CA 1.305 63.419 62.100 0.022 0.000 1.135 88 T CB 0.105 68.984 68.868 0.019 0.000 0.869 88 T HN 0.502 nan 8.240 nan 0.000 0.466 89 A N 2.072 124.907 122.820 0.025 0.000 1.858 89 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 89 A C 2.306 179.911 177.584 0.034 0.000 1.190 89 A CA 1.534 53.587 52.037 0.026 0.000 0.617 89 A CB -0.461 18.550 19.000 0.019 0.000 0.827 89 A HN 0.441 nan 8.150 nan 0.000 0.443 90 K N -0.443 119.977 120.400 0.034 0.000 2.057 90 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 90 K C 1.817 178.458 176.600 0.069 0.000 1.049 90 K CA 1.465 57.777 56.287 0.043 0.000 0.931 90 K CB -0.378 32.144 32.500 0.036 0.000 0.714 90 K HN 0.534 nan 8.250 nan 0.000 0.440 91 I N 1.712 122.328 120.570 0.076 0.000 2.208 91 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 91 I C 1.744 177.958 176.117 0.162 0.000 1.097 91 I CA 1.099 62.480 61.300 0.136 0.000 1.363 91 I CB -0.350 37.712 38.000 0.103 0.000 1.051 91 I HN 0.221 nan 8.210 nan 0.000 0.413 92 N N 0.996 119.754 118.700 0.097 0.000 2.244 92 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 92 N C 1.842 177.378 175.510 0.044 0.000 1.016 92 N CA 1.432 54.523 53.050 0.067 0.000 0.866 92 N CB -0.261 38.253 38.487 0.044 0.000 0.980 92 N HN 0.351 nan 8.380 nan 0.000 0.430 93 A N 0.598 123.445 122.820 0.045 0.000 1.872 93 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 93 A C 2.459 180.059 177.584 0.028 0.000 1.187 93 A CA 1.021 53.076 52.037 0.030 0.000 0.614 93 A CB -0.671 18.347 19.000 0.029 0.000 0.826 93 A HN 0.081 nan 8.150 nan 0.000 0.442 94 V N 0.026 119.973 119.914 0.055 0.000 2.427 94 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 94 V C 3.043 179.129 176.094 -0.014 0.000 1.051 94 V CA 1.746 64.077 62.300 0.052 0.000 1.048 94 V CB -1.191 30.705 31.823 0.122 0.000 0.666 94 V HN 0.604 nan 8.190 nan 0.000 0.456 95 A N 0.187 122.991 122.820 -0.026 0.000 1.908 95 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 95 A C 2.483 180.005 177.584 -0.104 0.000 1.181 95 A CA 2.391 54.333 52.037 -0.158 0.000 0.627 95 A CB -0.511 18.425 19.000 -0.106 0.000 0.818 95 A HN 0.459 nan 8.150 nan 0.000 0.445 96 K N -0.454 119.919 120.400 -0.046 0.000 2.097 96 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 96 K C 1.924 178.502 176.600 -0.037 0.000 1.050 96 K CA 1.426 57.691 56.287 -0.036 0.000 0.938 96 K CB -0.560 31.930 32.500 -0.016 0.000 0.718 96 K HN 0.806 nan 8.250 nan 0.000 0.442 97 E N 0.166 120.348 120.200 -0.030 0.000 2.085 97 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 97 E C 2.146 178.721 176.600 -0.041 0.000 0.994 97 E CA 1.729 58.114 56.400 -0.025 0.000 0.801 97 E CB -0.255 29.438 29.700 -0.011 0.000 0.743 97 E HN 0.373 nan 8.360 nan 0.000 0.453 98 M N 0.310 119.868 119.600 -0.070 0.000 2.159 98 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 98 M C 2.333 178.587 176.300 -0.077 0.000 1.063 98 M CA 1.312 56.558 55.300 -0.090 0.000 1.110 98 M CB -0.146 32.357 32.600 -0.161 0.000 1.374 98 M HN 0.072 nan 8.290 nan 0.000 0.411 99 E N -0.292 119.863 120.200 -0.075 0.000 2.110 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 99 E C 2.058 178.635 176.600 -0.039 0.000 0.988 99 E CA 1.538 57.904 56.400 -0.057 0.000 0.804 99 E CB 0.070 29.740 29.700 -0.050 0.000 0.745 99 E HN 0.376 nan 8.360 nan 0.000 0.458 100 S N -0.105 115.575 115.700 -0.034 0.000 2.345 100 S HA -0.093 4.377 4.470 -0.000 0.000 0.219 100 S C 2.019 176.606 174.600 -0.022 0.000 1.031 100 S CA 0.856 59.042 58.200 -0.024 0.000 0.984 100 S CB -0.289 62.899 63.200 -0.019 0.000 0.874 100 S HN 0.327 nan 8.310 nan 0.000 0.451 101 L N 0.993 122.201 121.223 -0.025 0.000 2.042 101 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 101 L C 2.890 179.749 176.870 -0.019 0.000 1.076 101 L CA 1.350 56.178 54.840 -0.021 0.000 0.749 101 L CB -1.141 40.904 42.059 -0.023 0.000 0.893 101 L HN 0.522 nan 8.230 nan 0.000 0.432 102 G N -1.174 107.611 108.800 -0.026 0.000 2.418 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 102 G C 1.549 176.441 174.900 -0.013 0.000 1.158 102 G CA 0.726 45.814 45.100 -0.021 0.000 0.771 102 G HN 0.332 nan 8.290 nan 0.000 0.545 103 Q N 0.344 120.134 119.800 -0.016 0.000 2.084 103 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 103 Q C 2.824 178.820 176.000 -0.006 0.000 0.978 103 Q CA 1.479 57.275 55.803 -0.011 0.000 0.844 103 Q CB -0.343 28.387 28.738 -0.013 0.000 0.898 103 Q HN 0.571 nan 8.270 nan 0.000 0.426 104 K N 0.410 120.805 120.400 -0.008 0.000 2.032 104 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 104 K C 2.156 178.758 176.600 0.003 0.000 1.048 104 K CA 1.106 57.389 56.287 -0.006 0.000 0.927 104 K CB -0.729 31.764 32.500 -0.011 0.000 0.712 104 K HN 0.218 nan 8.250 nan 0.000 0.441 105 L N 2.407 123.634 121.223 0.007 0.000 2.083 105 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 105 L C 1.452 178.357 176.870 0.057 0.000 1.083 105 L CA 1.883 56.741 54.840 0.030 0.000 0.752 105 L CB -0.617 41.458 42.059 0.027 0.000 0.899 105 L HN 0.093 nan 8.230 nan 0.000 0.433 106 D N -0.485 119.932 120.400 0.028 0.000 2.144 106 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 106 D C 2.074 178.382 176.300 0.014 0.000 0.978 106 D CA 1.144 55.155 54.000 0.019 0.000 0.833 106 D CB 0.029 40.830 40.800 0.002 0.000 0.961 106 D HN 0.488 nan 8.370 nan 0.000 0.470 107 E N 0.308 120.515 120.200 0.011 0.000 2.058 107 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 107 E C 2.151 178.761 176.600 0.017 0.000 0.997 107 E CA 0.858 57.261 56.400 0.005 0.000 0.801 107 E CB 0.082 29.782 29.700 0.000 0.000 0.746 107 E HN 0.207 nan 8.360 nan 0.000 0.450 108 Q N 0.406 120.236 119.800 0.050 0.000 2.061 108 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 108 Q C 2.167 178.239 176.000 0.120 0.000 0.984 108 Q CA 1.373 57.240 55.803 0.107 0.000 0.846 108 Q CB -0.359 28.448 28.738 0.115 0.000 0.902 108 Q HN 0.254 nan 8.270 nan 0.000 0.421 109 R N -0.182 120.371 120.500 0.089 0.000 2.083 109 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 109 R C 2.467 178.661 176.300 -0.177 0.000 1.137 109 R CA 1.382 57.375 56.100 -0.177 0.000 0.951 109 R CB -0.556 29.661 30.300 -0.138 0.000 0.851 109 R HN 0.053 nan 8.270 nan 0.000 0.434 110 V N 0.928 120.789 119.914 -0.087 0.000 2.332 110 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 110 V C 2.447 178.494 176.094 -0.079 0.000 1.055 110 V CA 1.991 64.245 62.300 -0.075 0.000 1.038 110 V CB -0.415 31.382 31.823 -0.043 0.000 0.651 110 V HN 0.258 nan 8.190 nan 0.000 0.450 111 K N -0.378 119.985 120.400 -0.062 0.000 2.057 111 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 111 K C 2.391 178.937 176.600 -0.090 0.000 1.049 111 K CA 1.668 57.923 56.287 -0.053 0.000 0.931 111 K CB -0.526 31.960 32.500 -0.022 0.000 0.714 111 K HN 0.541 nan 8.250 nan 0.000 0.440 112 R N 0.334 120.740 120.500 -0.157 0.000 2.090 112 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 112 R C 1.530 177.691 176.300 -0.232 0.000 1.110 112 R CA 2.055 57.998 56.100 -0.262 0.000 0.973 112 R CB -0.668 29.306 30.300 -0.543 0.000 0.869 112 R HN 0.362 nan 8.270 nan 0.000 0.440 113 D N 0.300 120.582 120.400 -0.197 0.000 2.097 113 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 113 D C 2.003 178.256 176.300 -0.079 0.000 0.989 113 D CA 1.278 55.202 54.000 -0.127 0.000 0.827 113 D CB -0.200 40.537 40.800 -0.105 0.000 0.966 113 D HN 0.053 nan 8.370 nan 0.000 0.456 114 V N 1.432 121.304 119.914 -0.070 0.000 2.490 114 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 114 V C 2.482 178.552 176.094 -0.040 0.000 1.061 114 V CA 1.696 63.968 62.300 -0.046 0.000 1.064 114 V CB -0.780 31.020 31.823 -0.039 0.000 0.670 114 V HN 0.174 nan 8.190 nan 0.000 0.461 115 A N -0.428 122.361 122.820 -0.052 0.000 1.877 115 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 115 A C 2.252 179.820 177.584 -0.026 0.000 1.186 115 A CA 1.918 53.932 52.037 -0.038 0.000 0.620 115 A CB -0.451 18.520 19.000 -0.048 0.000 0.822 115 A HN 0.389 nan 8.150 nan 0.000 0.443 116 M N -0.358 119.223 119.600 -0.032 0.000 2.108 116 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 116 M C 2.518 178.816 176.300 -0.003 0.000 1.066 116 M CA 1.765 57.063 55.300 -0.003 0.000 1.107 116 M CB -1.365 31.242 32.600 0.012 0.000 1.356 116 M HN 0.511 nan 8.290 nan 0.000 0.406 117 A N -0.349 122.463 122.820 -0.013 0.000 1.898 117 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 117 A C 2.047 179.626 177.584 -0.008 0.000 1.181 117 A CA 1.390 53.421 52.037 -0.010 0.000 0.620 117 A CB -0.717 18.274 19.000 -0.015 0.000 0.819 117 A HN 0.573 nan 8.150 nan 0.000 0.442 118 Q N -0.672 119.121 119.800 -0.011 0.000 2.181 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 118 Q C 2.162 178.160 176.000 -0.004 0.000 0.980 118 Q CA 1.317 57.115 55.803 -0.008 0.000 0.862 118 Q CB -0.353 28.379 28.738 -0.010 0.000 0.905 118 Q HN 0.692 nan 8.270 nan 0.000 0.429 119 A N -0.244 122.575 122.820 -0.001 0.000 2.168 119 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 119 A C 1.587 179.174 177.584 0.004 0.000 1.152 119 A CA 0.951 52.990 52.037 0.004 0.000 0.716 119 A CB -0.392 18.613 19.000 0.009 0.000 0.794 119 A HN 0.484 nan 8.150 nan 0.000 0.465 120 G N -1.911 106.890 108.800 0.002 0.000 2.143 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 120 G C 0.238 175.140 174.900 0.004 0.000 0.981 120 G CA 0.198 45.299 45.100 0.002 0.000 0.665 120 G HN 0.675 nan 8.290 nan 0.000 0.528 121 I N 0.928 121.502 120.570 0.007 0.000 2.662 121 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 121 I C -0.235 175.885 176.117 0.006 0.000 1.046 121 I CA -1.626 59.679 61.300 0.009 0.000 1.361 121 I CB 0.238 38.249 38.000 0.018 0.000 1.429 121 I HN 0.153 nan 8.210 nan 0.000 0.558 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.100 63.100 0.001 0.000 0.800 122 P CB 0.000 31.698 31.700 -0.003 0.000 0.726