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 3ipd_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSHMRRLQQT QAQVDEVVDI MRVNVDKVLE RDQKLSELDD RADALQAGAS DATA SEQUENCE QFETSAAKLK RKYWWKNLKM MIILGVICAI ILIIIIVYFS T 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 26 G C 0.000 174.907 174.900 0.011 0.000 0.946 26 G CA 0.000 45.136 45.100 0.060 0.000 0.502 27 S N 0.330 115.978 115.700 -0.088 0.000 2.660 27 S HA 0.156 4.625 4.470 -0.001 0.000 0.223 27 S C 1.247 175.647 174.600 -0.334 0.000 0.963 27 S CA 1.373 59.444 58.200 -0.215 0.000 0.932 27 S CB -0.440 62.602 63.200 -0.264 0.000 0.775 27 S HN 0.579 nan 8.310 nan 0.000 0.531 28 H N -0.584 118.486 119.070 -0.000 0.000 2.740 28 H HA 0.439 4.995 4.556 -0.000 0.000 0.265 28 H C 1.310 176.638 175.328 -0.000 0.000 0.978 28 H CA 0.401 56.449 56.048 -0.000 0.000 1.198 28 H CB 0.059 29.821 29.762 -0.000 0.000 1.467 28 H HN 0.419 nan 8.280 nan 0.000 0.511 29 M N 0.284 119.939 119.600 0.091 0.000 2.561 29 M HA 0.112 4.591 4.480 -0.001 0.000 0.238 29 M C 1.315 177.629 176.300 0.024 0.000 1.131 29 M CA 0.589 55.920 55.300 0.053 0.000 1.046 29 M CB 0.180 32.806 32.600 0.043 0.000 1.532 29 M HN -0.062 nan 8.290 nan 0.000 0.497 30 R N -0.367 120.138 120.500 0.008 0.000 2.105 30 R HA 0.210 4.549 4.340 -0.001 0.000 0.214 30 R C 1.931 178.232 176.300 0.002 0.000 1.091 30 R CA 0.802 56.899 56.100 -0.004 0.000 1.007 30 R CB -0.221 30.065 30.300 -0.023 0.000 0.912 30 R HN 0.405 nan 8.270 nan 0.000 0.450 31 R N 0.692 121.196 120.500 0.007 0.000 2.096 31 R HA -0.106 4.233 4.340 -0.001 0.000 0.240 31 R C 2.384 178.695 176.300 0.019 0.000 1.139 31 R CA 1.521 57.630 56.100 0.015 0.000 0.952 31 R CB -0.682 29.639 30.300 0.034 0.000 0.854 31 R HN 0.136 nan 8.270 nan 0.000 0.436 32 L N 0.687 121.925 121.223 0.026 0.000 2.042 32 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 32 L C 2.914 179.791 176.870 0.013 0.000 1.076 32 L CA 1.586 56.439 54.840 0.021 0.000 0.749 32 L CB -0.694 41.379 42.059 0.024 0.000 0.893 32 L HN 0.323 nan 8.230 nan 0.000 0.432 33 Q N -0.010 119.796 119.800 0.011 0.000 2.030 33 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 33 Q C 2.278 178.280 176.000 0.005 0.000 0.986 33 Q CA 1.843 57.650 55.803 0.007 0.000 0.843 33 Q CB 0.032 28.773 28.738 0.004 0.000 0.904 33 Q HN 0.543 nan 8.270 nan 0.000 0.420 34 Q N -1.072 118.730 119.800 0.004 0.000 2.250 34 Q HA -0.022 4.318 4.340 -0.001 0.000 0.200 34 Q C 1.923 177.925 176.000 0.004 0.000 0.941 34 Q CA 1.371 57.175 55.803 0.002 0.000 0.872 34 Q CB 0.413 29.151 28.738 -0.000 0.000 0.965 34 Q HN 0.379 nan 8.270 nan 0.000 0.480 35 T N 1.122 115.679 114.554 0.006 0.000 3.007 35 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 35 T C 1.621 176.325 174.700 0.006 0.000 1.107 35 T CA 1.248 63.353 62.100 0.007 0.000 1.118 35 T CB 0.027 68.901 68.868 0.011 0.000 0.889 35 T HN 0.160 nan 8.240 nan 0.000 0.506 36 Q N 1.604 121.408 119.800 0.006 0.000 2.036 36 Q HA 0.248 4.587 4.340 -0.001 0.000 0.195 36 Q C 2.440 178.442 176.000 0.004 0.000 0.971 36 Q CA 1.565 57.371 55.803 0.005 0.000 0.826 36 Q CB -0.832 27.909 28.738 0.006 0.000 0.896 36 Q HN 0.369 nan 8.270 nan 0.000 0.449 37 A N 0.749 123.570 122.820 0.003 0.000 1.986 37 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 37 A C 2.024 179.610 177.584 0.002 0.000 1.171 37 A CA 1.820 53.858 52.037 0.002 0.000 0.640 37 A CB -0.671 18.330 19.000 0.002 0.000 0.811 37 A HN 0.572 nan 8.150 nan 0.000 0.451 38 Q N -0.647 119.154 119.800 0.002 0.000 2.002 38 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 38 Q C 2.268 178.270 176.000 0.002 0.000 0.988 38 Q CA 1.819 57.624 55.803 0.002 0.000 0.843 38 Q CB -0.586 28.154 28.738 0.002 0.000 0.908 38 Q HN 0.500 nan 8.270 nan 0.000 0.420 39 V N 2.033 121.949 119.914 0.003 0.000 2.332 39 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 39 V C 1.812 177.907 176.094 0.002 0.000 1.055 39 V CA 2.009 64.310 62.300 0.002 0.000 1.038 39 V CB -0.629 31.196 31.823 0.003 0.000 0.651 39 V HN 0.320 nan 8.190 nan 0.000 0.450 40 D N -0.381 120.021 120.400 0.002 0.000 2.106 40 D HA -0.237 4.402 4.640 -0.001 0.000 0.191 40 D C 2.155 178.456 176.300 0.001 0.000 0.997 40 D CA 1.793 55.794 54.000 0.002 0.000 0.834 40 D CB -0.248 40.553 40.800 0.002 0.000 0.956 40 D HN 0.588 nan 8.370 nan 0.000 0.448 41 E N 0.385 120.585 120.200 0.001 0.000 2.070 41 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 41 E C 2.193 178.794 176.600 0.001 0.000 1.004 41 E CA 1.118 57.519 56.400 0.001 0.000 0.805 41 E CB 0.135 29.836 29.700 0.001 0.000 0.744 41 E HN 0.033 nan 8.360 nan 0.000 0.451 42 V N 0.590 120.505 119.914 0.001 0.000 2.233 42 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 42 V C 2.501 178.596 176.094 0.001 0.000 1.050 42 V CA 1.805 64.106 62.300 0.001 0.000 1.010 42 V CB -0.650 31.173 31.823 0.001 0.000 0.637 42 V HN 0.209 nan 8.190 nan 0.000 0.444 43 V N 0.364 120.279 119.914 0.001 0.000 2.407 43 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 43 V C 2.238 178.332 176.094 0.001 0.000 1.055 43 V CA 2.116 64.416 62.300 0.001 0.000 1.049 43 V CB -0.926 30.897 31.823 0.001 0.000 0.662 43 V HN 0.527 nan 8.190 nan 0.000 0.455 44 D N 0.250 120.650 120.400 0.001 0.000 2.123 44 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 44 D C 2.065 178.365 176.300 0.000 0.000 0.992 44 D CA 1.381 55.381 54.000 0.000 0.000 0.833 44 D CB -0.213 40.587 40.800 0.000 0.000 0.954 44 D HN 0.383 nan 8.370 nan 0.000 0.455 45 I N 0.246 120.816 120.570 0.000 0.000 2.163 45 I HA -0.217 3.953 4.170 -0.001 0.000 0.240 45 I C 2.182 178.299 176.117 0.000 0.000 1.081 45 I CA 0.758 62.058 61.300 0.000 0.000 1.353 45 I CB -0.179 37.822 38.000 0.000 0.000 1.054 45 I HN 0.013 nan 8.210 nan 0.000 0.407 46 M N 0.079 119.679 119.600 0.000 0.000 2.435 46 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 46 M C 2.210 178.510 176.300 0.000 0.000 1.065 46 M CA 1.455 56.755 55.300 0.000 0.000 1.076 46 M CB -1.147 31.453 32.600 0.000 0.000 1.403 46 M HN 0.254 nan 8.290 nan 0.000 0.454 47 R N -0.498 120.002 120.500 0.000 0.000 2.066 47 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 47 R C 2.170 178.470 176.300 -0.000 0.000 1.131 47 R CA 1.240 57.340 56.100 -0.000 0.000 0.955 47 R CB -0.358 29.942 30.300 0.000 0.000 0.851 47 R HN 0.234 nan 8.270 nan 0.000 0.432 48 V N 1.746 121.660 119.914 -0.000 0.000 2.667 48 V HA -0.166 3.953 4.120 -0.001 0.000 0.252 48 V C 1.713 177.807 176.094 -0.001 0.000 1.065 48 V CA 1.301 63.601 62.300 -0.000 0.000 1.083 48 V CB -0.575 31.248 31.823 -0.000 0.000 0.692 48 V HN 0.289 nan 8.190 nan 0.000 0.468 49 N N 0.535 119.235 118.700 -0.000 0.000 2.120 49 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 49 N C 1.777 177.287 175.510 -0.001 0.000 1.024 49 N CA 1.241 54.291 53.050 -0.000 0.000 0.852 49 N CB -0.405 38.082 38.487 -0.000 0.000 1.003 49 N HN 0.336 nan 8.380 nan 0.000 0.424 50 V N 1.426 121.340 119.914 -0.000 0.000 2.407 50 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 50 V C 1.380 177.473 176.094 -0.001 0.000 1.055 50 V CA 1.520 63.819 62.300 -0.000 0.000 1.049 50 V CB -0.422 31.400 31.823 -0.000 0.000 0.662 50 V HN 0.221 nan 8.190 nan 0.000 0.455 51 D N -0.182 120.218 120.400 -0.001 0.000 2.310 51 D HA -0.103 4.536 4.640 -0.001 0.000 0.212 51 D C 2.161 178.460 176.300 -0.001 0.000 0.965 51 D CA 0.910 54.910 54.000 -0.001 0.000 0.879 51 D CB -0.022 40.777 40.800 -0.001 0.000 0.921 51 D HN 0.481 nan 8.370 nan 0.000 0.510 52 K N -0.094 120.305 120.400 -0.001 0.000 2.128 52 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 52 K C 1.978 178.577 176.600 -0.001 0.000 1.050 52 K CA 0.224 56.510 56.287 -0.001 0.000 0.966 52 K CB 0.277 32.777 32.500 -0.001 0.000 0.759 52 K HN -0.067 nan 8.250 nan 0.000 0.454 53 V N 1.694 121.608 119.914 -0.001 0.000 2.867 53 V HA -0.174 3.945 4.120 -0.001 0.000 0.260 53 V C 1.769 177.862 176.094 -0.001 0.000 1.099 53 V CA 1.234 63.534 62.300 -0.001 0.000 1.122 53 V CB -0.399 31.424 31.823 -0.001 0.000 0.708 53 V HN 0.176 nan 8.190 nan 0.000 0.490 54 L N -0.696 120.526 121.223 -0.001 0.000 2.202 54 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 54 L C 2.352 179.222 176.870 -0.001 0.000 1.083 54 L CA 1.428 56.268 54.840 -0.001 0.000 0.790 54 L CB -0.677 41.381 42.059 -0.001 0.000 0.942 54 L HN 0.274 nan 8.230 nan 0.000 0.452 55 E N -0.603 119.596 120.200 -0.001 0.000 2.150 55 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 55 E C 2.222 178.821 176.600 -0.002 0.000 0.985 55 E CA 0.553 56.952 56.400 -0.002 0.000 0.814 55 E CB 0.011 29.710 29.700 -0.002 0.000 0.752 55 E HN 0.313 nan 8.360 nan 0.000 0.466 56 R N 0.983 121.482 120.500 -0.002 0.000 2.073 56 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 56 R C 1.933 178.232 176.300 -0.002 0.000 1.134 56 R CA 1.863 57.962 56.100 -0.002 0.000 0.952 56 R CB -0.137 30.162 30.300 -0.001 0.000 0.850 56 R HN 0.056 nan 8.270 nan 0.000 0.433 57 D N 0.140 120.539 120.400 -0.001 0.000 2.108 57 D HA -0.211 4.428 4.640 -0.001 0.000 0.190 57 D C 1.943 178.242 176.300 -0.002 0.000 0.995 57 D CA 1.771 55.770 54.000 -0.001 0.000 0.834 57 D CB -0.050 40.750 40.800 -0.001 0.000 0.967 57 D HN 0.274 nan 8.370 nan 0.000 0.446 58 Q N -0.729 119.070 119.800 -0.002 0.000 2.124 58 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 58 Q C 2.010 178.009 176.000 -0.002 0.000 0.977 58 Q CA 1.000 56.801 55.803 -0.002 0.000 0.850 58 Q CB 0.102 28.839 28.738 -0.002 0.000 0.901 58 Q HN 0.147 nan 8.270 nan 0.000 0.429 59 K N 0.175 120.574 120.400 -0.002 0.000 2.217 59 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 59 K C 1.868 178.466 176.600 -0.003 0.000 1.051 59 K CA 0.559 56.844 56.287 -0.003 0.000 0.952 59 K CB -0.061 32.438 32.500 -0.003 0.000 0.736 59 K HN 0.149 nan 8.250 nan 0.000 0.453 60 L N 0.416 121.637 121.223 -0.002 0.000 2.116 60 L HA 0.033 4.372 4.340 -0.001 0.000 0.200 60 L C 2.356 179.225 176.870 -0.002 0.000 1.084 60 L CA 1.317 56.155 54.840 -0.002 0.000 0.766 60 L CB -0.821 41.237 42.059 -0.002 0.000 0.930 60 L HN 0.005 nan 8.230 nan 0.000 0.453 61 S N -0.848 114.851 115.700 -0.002 0.000 2.423 61 S HA -0.295 4.174 4.470 -0.001 0.000 0.238 61 S C 1.997 176.596 174.600 -0.002 0.000 1.028 61 S CA 1.882 60.081 58.200 -0.002 0.000 1.000 61 S CB -0.363 62.836 63.200 -0.002 0.000 0.797 61 S HN 0.577 nan 8.310 nan 0.000 0.487 62 E N -0.268 119.931 120.200 -0.002 0.000 2.076 62 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 62 E C 2.123 178.721 176.600 -0.003 0.000 0.979 62 E CA 0.818 57.216 56.400 -0.003 0.000 0.807 62 E CB -0.246 29.452 29.700 -0.003 0.000 0.761 62 E HN 0.504 nan 8.360 nan 0.000 0.454 63 L N 1.568 122.789 121.223 -0.003 0.000 2.131 63 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 63 L C 1.831 178.699 176.870 -0.004 0.000 1.092 63 L CA 2.037 56.874 54.840 -0.004 0.000 0.759 63 L CB -0.247 41.809 42.059 -0.004 0.000 0.903 63 L HN 0.138 nan 8.230 nan 0.000 0.435 64 D N -0.961 119.437 120.400 -0.003 0.000 2.219 64 D HA -0.186 4.453 4.640 -0.001 0.000 0.205 64 D C 1.516 177.814 176.300 -0.002 0.000 0.970 64 D CA 0.979 54.977 54.000 -0.002 0.000 0.851 64 D CB 0.045 40.844 40.800 -0.002 0.000 0.943 64 D HN 0.382 nan 8.370 nan 0.000 0.488 65 D N -0.731 119.667 120.400 -0.002 0.000 2.269 65 D HA 0.002 4.641 4.640 -0.001 0.000 0.208 65 D C 1.710 178.008 176.300 -0.002 0.000 0.963 65 D CA 0.497 54.496 54.000 -0.002 0.000 0.864 65 D CB 0.058 40.857 40.800 -0.002 0.000 0.936 65 D HN 0.269 nan 8.370 nan 0.000 0.505 66 R N -0.024 120.474 120.500 -0.004 0.000 2.265 66 R HA 0.295 4.635 4.340 -0.001 0.000 0.194 66 R C 1.949 178.246 176.300 -0.005 0.000 0.931 66 R CA 0.434 56.531 56.100 -0.005 0.000 1.032 66 R CB 0.280 30.576 30.300 -0.007 0.000 0.980 66 R HN 0.018 nan 8.270 nan 0.000 0.497 67 A N 1.432 124.249 122.820 -0.004 0.000 1.930 67 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 67 A C 1.404 178.987 177.584 -0.002 0.000 1.175 67 A CA 1.524 53.559 52.037 -0.003 0.000 0.627 67 A CB -0.147 18.852 19.000 -0.003 0.000 0.815 67 A HN 0.087 nan 8.150 nan 0.000 0.443 68 D N 0.028 120.428 120.400 -0.001 0.000 2.085 68 D HA 0.034 4.673 4.640 -0.001 0.000 0.199 68 D C 2.061 178.362 176.300 0.002 0.000 0.981 68 D CA 1.540 55.541 54.000 0.001 0.000 0.834 68 D CB -0.503 40.297 40.800 0.001 0.000 0.992 68 D HN 0.342 nan 8.370 nan 0.000 0.457 69 A N -0.072 122.749 122.820 0.000 0.000 2.277 69 A HA -0.051 4.269 4.320 -0.001 0.000 0.208 69 A C 1.661 179.244 177.584 -0.000 0.000 1.202 69 A CA 0.687 52.724 52.037 0.001 0.000 0.762 69 A CB -0.240 18.760 19.000 -0.001 0.000 0.770 69 A HN 0.194 nan 8.150 nan 0.000 0.487 70 L N -2.326 118.896 121.223 -0.002 0.000 2.993 70 L HA 0.215 4.554 4.340 -0.001 0.000 0.264 70 L C 1.756 178.627 176.870 0.001 0.000 1.154 70 L CA 0.801 55.638 54.840 -0.005 0.000 0.972 70 L CB -0.030 42.022 42.059 -0.012 0.000 1.373 70 L HN 0.497 nan 8.230 nan 0.000 0.564 71 Q N -0.686 119.116 119.800 0.004 0.000 2.432 71 Q HA 0.065 4.404 4.340 -0.001 0.000 0.205 71 Q C 1.514 177.523 176.000 0.015 0.000 0.945 71 Q CA 0.998 56.806 55.803 0.009 0.000 0.924 71 Q CB 0.483 29.225 28.738 0.006 0.000 1.016 71 Q HN 0.521 nan 8.270 nan 0.000 0.503 72 A N -0.600 122.228 122.820 0.015 0.000 2.014 72 A HA 0.200 4.519 4.320 -0.001 0.000 0.210 72 A C 2.047 179.649 177.584 0.030 0.000 1.188 72 A CA 0.727 52.776 52.037 0.019 0.000 0.731 72 A CB -0.335 18.673 19.000 0.013 0.000 0.858 72 A HN 0.452 nan 8.150 nan 0.000 0.464 73 G N -0.381 108.435 108.800 0.026 0.000 2.484 73 G HA2 0.144 4.103 3.960 -0.001 0.000 0.218 73 G HA3 0.144 4.103 3.960 -0.001 0.000 0.218 73 G C 1.482 176.418 174.900 0.060 0.000 1.130 73 G CA 1.247 46.368 45.100 0.035 0.000 0.784 73 G HN 0.664 nan 8.290 nan 0.000 0.543 74 A N 0.262 123.110 122.820 0.048 0.000 1.887 74 A HA 0.217 4.536 4.320 -0.001 0.000 0.212 74 A C 2.441 180.091 177.584 0.111 0.000 1.198 74 A CA 1.736 53.814 52.037 0.069 0.000 0.628 74 A CB -0.521 18.497 19.000 0.030 0.000 0.847 74 A HN 0.308 nan 8.150 nan 0.000 0.449 75 S N -1.012 114.729 115.700 0.069 0.000 2.561 75 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 75 S C 1.861 176.491 174.600 0.051 0.000 0.977 75 S CA 1.050 59.282 58.200 0.055 0.000 0.926 75 S CB -0.252 62.966 63.200 0.030 0.000 0.769 75 S HN 0.654 nan 8.310 nan 0.000 0.533 76 Q N -0.883 118.960 119.800 0.071 0.000 2.339 76 Q HA 0.100 4.439 4.340 -0.001 0.000 0.205 76 Q C 1.478 177.524 176.000 0.077 0.000 0.925 76 Q CA 0.480 56.317 55.803 0.055 0.000 0.898 76 Q CB -0.106 28.664 28.738 0.053 0.000 1.013 76 Q HN 0.674 nan 8.270 nan 0.000 0.504 77 F N 1.185 121.128 119.950 -0.013 0.000 2.615 77 F HA 0.043 4.570 4.527 -0.001 0.000 0.297 77 F C 2.055 177.846 175.800 -0.015 0.000 1.124 77 F CA 0.734 58.726 58.000 -0.014 0.000 1.451 77 F CB 0.397 39.390 39.000 -0.013 0.000 1.103 77 F HN 0.098 nan 8.300 nan 0.000 0.569 78 E N -0.087 120.179 120.200 0.110 0.000 2.208 78 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 78 E C 1.677 178.237 176.600 -0.068 0.000 0.988 78 E CA 1.425 57.844 56.400 0.031 0.000 0.828 78 E CB -0.146 29.590 29.700 0.060 0.000 0.763 78 E HN 0.331 nan 8.360 nan 0.000 0.478 79 T N 0.096 114.605 114.554 -0.074 0.000 2.770 79 T HA -0.041 4.308 4.350 -0.001 0.000 0.258 79 T C 2.030 176.637 174.700 -0.155 0.000 1.039 79 T CA 1.314 63.359 62.100 -0.092 0.000 1.143 79 T CB -0.224 68.607 68.868 -0.061 0.000 0.866 79 T HN 0.086 nan 8.240 nan 0.000 0.428 80 S N 1.185 116.753 115.700 -0.220 0.000 2.387 80 S HA -0.114 4.355 4.470 -0.001 0.000 0.230 80 S C 2.405 176.786 174.600 -0.365 0.000 1.035 80 S CA 1.168 59.191 58.200 -0.295 0.000 1.014 80 S CB -0.433 62.543 63.200 -0.373 0.000 0.836 80 S HN 0.568 nan 8.310 nan 0.000 0.466 81 A N 1.143 123.678 122.820 -0.476 0.000 1.898 81 A HA 0.298 4.617 4.320 -0.001 0.000 0.214 81 A C 2.347 179.825 177.584 -0.177 0.000 1.183 81 A CA 1.418 53.234 52.037 -0.369 0.000 0.622 81 A CB -1.060 17.728 19.000 -0.352 0.000 0.824 81 A HN 0.498 nan 8.150 nan 0.000 0.444 82 A N 0.126 122.864 122.820 -0.136 0.000 1.892 82 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 82 A C 2.139 179.671 177.584 -0.086 0.000 1.188 82 A CA 1.994 53.980 52.037 -0.085 0.000 0.631 82 A CB -0.472 18.485 19.000 -0.072 0.000 0.822 82 A HN 0.520 nan 8.150 nan 0.000 0.447 83 K N -0.642 119.692 120.400 -0.109 0.000 2.057 83 K HA 0.049 4.369 4.320 -0.001 0.000 0.206 83 K C 1.722 178.274 176.600 -0.080 0.000 1.050 83 K CA 1.116 57.340 56.287 -0.105 0.000 0.935 83 K CB -0.343 32.089 32.500 -0.113 0.000 0.715 83 K HN 0.456 nan 8.250 nan 0.000 0.439 84 L N 1.144 122.309 121.223 -0.097 0.000 2.447 84 L HA -0.182 4.157 4.340 -0.001 0.000 0.225 84 L C 2.407 179.271 176.870 -0.011 0.000 1.148 84 L CA 0.992 55.789 54.840 -0.072 0.000 0.808 84 L CB -0.213 41.764 42.059 -0.136 0.000 0.928 84 L HN 0.179 nan 8.230 nan 0.000 0.448 85 K N 0.087 120.494 120.400 0.011 0.000 2.063 85 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 85 K C 2.186 178.916 176.600 0.217 0.000 1.039 85 K CA 0.345 56.706 56.287 0.123 0.000 0.957 85 K CB 0.147 32.696 32.500 0.081 0.000 0.764 85 K HN 0.087 nan 8.250 nan 0.000 0.447 86 R N 1.183 121.722 120.500 0.066 0.000 2.148 86 R HA -0.191 4.148 4.340 -0.001 0.000 0.230 86 R C 2.367 178.699 176.300 0.052 0.000 1.120 86 R CA 2.329 58.421 56.100 -0.013 0.000 0.902 86 R CB -0.460 29.714 30.300 -0.210 0.000 0.839 86 R HN 0.127 nan 8.270 nan 0.000 0.431 87 K N -0.321 120.052 120.400 -0.044 0.000 2.052 87 K HA -0.306 4.013 4.320 -0.001 0.000 0.215 87 K C 2.119 178.826 176.600 0.178 0.000 1.053 87 K CA 2.236 58.520 56.287 -0.006 0.000 0.934 87 K CB -0.525 31.965 32.500 -0.016 0.000 0.717 87 K HN 0.271 nan 8.250 nan 0.000 0.450 88 Y N -0.110 120.242 120.300 0.087 0.000 2.081 88 Y HA -0.354 4.196 4.550 -0.001 0.000 0.280 88 Y C 2.356 178.383 175.900 0.213 0.000 1.163 88 Y CA 2.080 60.251 58.100 0.119 0.000 1.135 88 Y CB -0.426 38.091 38.460 0.094 0.000 0.970 88 Y HN 0.284 nan 8.280 nan 0.000 0.498 89 W N -0.030 121.351 121.300 0.134 0.000 2.318 89 W HA -0.311 4.348 4.660 -0.001 0.000 0.313 89 W C 1.759 178.383 176.519 0.174 0.000 1.221 89 W CA 2.051 59.465 57.345 0.114 0.000 1.266 89 W CB -0.710 28.887 29.460 0.228 0.000 1.150 89 W HN 0.236 nan 8.180 nan 0.000 0.496 90 W N 0.673 122.272 121.300 0.499 0.000 2.363 90 W HA -0.099 4.560 4.660 -0.001 0.000 0.296 90 W C 2.279 178.806 176.519 0.014 0.000 1.212 90 W CA 1.365 58.936 57.345 0.378 0.000 1.260 90 W CB -1.156 28.493 29.460 0.315 0.000 1.131 90 W HN -0.161 nan 8.180 nan 0.000 0.530 91 K N 0.318 120.827 120.400 0.181 0.000 2.519 91 K HA -0.160 4.159 4.320 -0.001 0.000 0.196 91 K C 1.675 178.200 176.600 -0.126 0.000 1.041 91 K CA 0.767 57.065 56.287 0.019 0.000 0.954 91 K CB -0.369 32.129 32.500 -0.004 0.000 0.774 91 K HN 0.250 nan 8.250 nan 0.000 0.480 92 N N 0.819 119.368 118.700 -0.253 0.000 2.402 92 N HA -0.100 4.639 4.740 -0.001 0.000 0.174 92 N C 1.816 177.116 175.510 -0.349 0.000 1.027 92 N CA 0.295 53.135 53.050 -0.351 0.000 0.891 92 N CB 0.205 38.385 38.487 -0.512 0.000 1.016 92 N HN 0.069 nan 8.380 nan 0.000 0.439 93 L N 2.205 123.185 121.223 -0.406 0.000 2.005 93 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 93 L C 2.219 178.986 176.870 -0.171 0.000 1.072 93 L CA 1.688 56.337 54.840 -0.319 0.000 0.744 93 L CB -0.841 41.037 42.059 -0.301 0.000 0.895 93 L HN -0.046 nan 8.230 nan 0.000 0.433 94 K N -0.761 119.577 120.400 -0.104 0.000 2.015 94 K HA -0.198 4.121 4.320 -0.001 0.000 0.216 94 K C 1.637 178.196 176.600 -0.068 0.000 1.052 94 K CA 2.025 58.279 56.287 -0.055 0.000 0.937 94 K CB -0.327 32.175 32.500 0.002 0.000 0.719 94 K HN 0.325 nan 8.250 nan 0.000 0.446 95 M N -0.254 119.297 119.600 -0.083 0.000 2.696 95 M HA 0.038 4.518 4.480 -0.001 0.000 0.220 95 M C 1.293 177.540 176.300 -0.089 0.000 1.133 95 M CA 0.925 56.179 55.300 -0.077 0.000 1.016 95 M CB -0.514 32.038 32.600 -0.079 0.000 1.740 95 M HN 0.205 nan 8.290 nan 0.000 0.502 96 M N -1.453 118.084 119.600 -0.104 0.000 2.289 96 M HA 0.276 4.755 4.480 -0.001 0.000 0.335 96 M C 1.147 177.400 176.300 -0.079 0.000 0.961 96 M CA 0.323 55.565 55.300 -0.096 0.000 1.018 96 M CB 0.684 33.211 32.600 -0.121 0.000 1.678 96 M HN 0.099 nan 8.290 nan 0.000 0.589 97 I N -0.318 120.206 120.570 -0.076 0.000 2.628 97 I HA -0.027 4.142 4.170 -0.001 0.000 0.255 97 I C 1.443 177.533 176.117 -0.045 0.000 1.119 97 I CA 0.896 62.160 61.300 -0.060 0.000 1.448 97 I CB 0.085 38.046 38.000 -0.064 0.000 1.133 97 I HN 0.184 nan 8.210 nan 0.000 0.438 98 I N 0.476 121.021 120.570 -0.042 0.000 3.291 98 I HA -0.143 4.026 4.170 -0.001 0.000 0.279 98 I C 1.883 177.983 176.117 -0.028 0.000 1.294 98 I CA 0.559 61.842 61.300 -0.029 0.000 1.428 98 I CB 0.119 38.105 38.000 -0.023 0.000 1.070 98 I HN 0.221 nan 8.210 nan 0.000 0.478 99 L N 0.165 121.366 121.223 -0.036 0.000 2.590 99 L HA 0.346 4.685 4.340 -0.001 0.000 0.227 99 L C 2.003 178.855 176.870 -0.030 0.000 1.099 99 L CA 0.783 55.603 54.840 -0.032 0.000 0.872 99 L CB -0.224 41.811 42.059 -0.039 0.000 1.088 99 L HN 0.084 nan 8.230 nan 0.000 0.479 100 G N -0.731 108.049 108.800 -0.034 0.000 2.408 100 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.213 100 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.213 100 G C 1.477 176.362 174.900 -0.025 0.000 1.177 100 G CA 0.941 46.022 45.100 -0.031 0.000 0.802 100 G HN 0.295 nan 8.290 nan 0.000 0.533 101 V N -0.612 119.288 119.914 -0.023 0.000 2.358 101 V HA -0.003 4.116 4.120 -0.001 0.000 0.246 101 V C 2.542 178.628 176.094 -0.013 0.000 1.047 101 V CA 1.217 63.506 62.300 -0.018 0.000 1.035 101 V CB -0.553 31.260 31.823 -0.016 0.000 0.658 101 V HN 0.306 nan 8.190 nan 0.000 0.452 102 I N -0.515 120.048 120.570 -0.012 0.000 2.546 102 I HA -0.166 4.003 4.170 -0.001 0.000 0.255 102 I C 2.328 178.443 176.117 -0.004 0.000 1.163 102 I CA 1.506 62.803 61.300 -0.006 0.000 1.457 102 I CB -0.207 37.789 38.000 -0.006 0.000 1.092 102 I HN 0.431 nan 8.210 nan 0.000 0.434 103 C N 0.371 119.665 119.300 -0.010 0.000 2.562 103 C HA 0.172 4.631 4.460 -0.001 0.000 0.266 103 C C 2.608 177.593 174.990 -0.009 0.000 1.382 103 C CA 0.736 59.749 59.018 -0.008 0.000 1.742 103 C CB -0.811 26.921 27.740 -0.014 0.000 1.812 103 C HN 0.564 nan 8.230 nan 0.000 0.559 104 A N -0.252 122.562 122.820 -0.011 0.000 2.035 104 A HA 0.235 4.554 4.320 -0.001 0.000 0.208 104 A C 1.766 179.344 177.584 -0.010 0.000 1.206 104 A CA 0.422 52.450 52.037 -0.014 0.000 0.773 104 A CB -0.286 18.703 19.000 -0.018 0.000 0.878 104 A HN 0.441 nan 8.150 nan 0.000 0.469 105 I N 0.432 120.999 120.570 -0.006 0.000 2.252 105 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 105 I C 2.002 178.125 176.117 0.009 0.000 1.102 105 I CA 1.226 62.525 61.300 -0.002 0.000 1.385 105 I CB -0.204 37.797 38.000 0.002 0.000 1.064 105 I HN 0.270 nan 8.210 nan 0.000 0.414 106 I N -0.068 120.512 120.570 0.017 0.000 2.614 106 I HA -0.235 3.934 4.170 -0.001 0.000 0.258 106 I C 2.295 178.434 176.117 0.036 0.000 1.189 106 I CA 0.620 61.942 61.300 0.036 0.000 1.462 106 I CB -0.235 37.787 38.000 0.035 0.000 1.092 106 I HN 0.274 nan 8.210 nan 0.000 0.442 107 L N 0.746 121.977 121.223 0.013 0.000 2.072 107 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 107 L C 2.346 179.212 176.870 -0.007 0.000 1.079 107 L CA 2.031 56.871 54.840 0.001 0.000 0.752 107 L CB -0.488 41.561 42.059 -0.016 0.000 0.906 107 L HN 0.187 nan 8.230 nan 0.000 0.436 108 I N -1.015 119.546 120.570 -0.016 0.000 2.400 108 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 108 I C 2.209 178.293 176.117 -0.056 0.000 1.109 108 I CA 0.619 61.898 61.300 -0.035 0.000 1.425 108 I CB -0.131 37.846 38.000 -0.037 0.000 1.094 108 I HN 0.026 nan 8.210 nan 0.000 0.425 109 I N 0.786 121.334 120.570 -0.036 0.000 2.953 109 I HA -0.246 3.923 4.170 -0.001 0.000 0.271 109 I C 2.203 178.307 176.117 -0.022 0.000 1.286 109 I CA 1.351 62.617 61.300 -0.057 0.000 1.449 109 I CB -0.126 37.903 38.000 0.049 0.000 1.086 109 I HN 0.320 nan 8.210 nan 0.000 0.483 110 I N 0.173 120.768 120.570 0.042 0.000 3.172 110 I HA -0.067 4.102 4.170 -0.001 0.000 0.278 110 I C 2.143 178.350 176.117 0.149 0.000 1.174 110 I CA 0.709 62.102 61.300 0.156 0.000 1.445 110 I CB 0.322 38.425 38.000 0.172 0.000 1.175 110 I HN 0.075 nan 8.210 nan 0.000 0.447 111 I N 0.166 120.754 120.570 0.030 0.000 2.916 111 I HA -0.181 3.989 4.170 -0.001 0.000 0.267 111 I C 2.178 178.299 176.117 0.006 0.000 1.263 111 I CA 0.692 62.000 61.300 0.015 0.000 1.471 111 I CB -0.235 37.742 38.000 -0.038 0.000 1.089 111 I HN 0.061 nan 8.210 nan 0.000 0.468 112 V N -0.780 119.071 119.914 -0.106 0.000 3.590 112 V HA -0.034 4.085 4.120 -0.001 0.000 0.265 112 V C 1.219 177.132 176.094 -0.302 0.000 1.239 112 V CA 0.911 63.064 62.300 -0.245 0.000 1.117 112 V CB -0.153 31.434 31.823 -0.395 0.000 0.818 112 V HN 0.355 nan 8.190 nan 0.000 0.451 113 Y N -2.400 117.953 120.300 0.088 0.000 2.481 113 Y HA 0.365 4.914 4.550 -0.001 0.000 0.247 113 Y C 1.528 177.438 175.900 0.017 0.000 1.151 113 Y CA -0.528 57.594 58.100 0.038 0.000 1.238 113 Y CB -0.037 38.429 38.460 0.010 0.000 1.179 113 Y HN 0.263 nan 8.280 nan 0.000 0.524 114 F N -0.169 119.838 119.950 0.095 0.000 2.569 114 F HA -0.063 4.463 4.527 -0.001 0.000 0.295 114 F C 2.387 178.206 175.800 0.033 0.000 1.115 114 F CA 1.058 59.091 58.000 0.055 0.000 1.450 114 F CB 0.178 39.196 39.000 0.031 0.000 1.107 114 F HN 0.045 nan 8.300 nan 0.000 0.563 115 S N -2.434 113.378 115.700 0.187 0.000 2.384 115 S HA 0.331 4.801 4.470 -0.001 0.000 0.217 115 S C 0.510 175.151 174.600 0.069 0.000 1.041 115 S CA 0.770 59.032 58.200 0.104 0.000 0.948 115 S CB 0.403 63.638 63.200 0.058 0.000 0.872 115 S HN 0.188 nan 8.310 nan 0.000 0.512 116 T N 0.000 114.589 114.554 0.059 0.000 3.816 116 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 116 T CA 0.000 62.134 62.100 0.057 0.000 1.349 116 T CB 0.000 68.892 68.868 0.040 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658