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 2hza_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEXXXXXGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.001 176.000 0.001 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 3 R N -0.036 120.464 120.500 0.000 0.000 2.621 3 R HA 0.792 5.132 4.340 -0.001 0.000 0.284 3 R C -1.432 174.867 176.300 -0.002 0.000 0.998 3 R CA -0.472 55.628 56.100 -0.000 0.000 0.895 3 R CB 1.476 31.776 30.300 0.000 0.000 1.195 3 R HN 0.282 nan 8.270 nan 0.000 0.450 4 V N 2.126 122.038 119.914 -0.003 0.000 2.531 4 V HA 0.630 4.750 4.120 -0.001 0.000 0.301 4 V C -0.130 175.961 176.094 -0.005 0.000 1.034 4 V CA -0.735 61.563 62.300 -0.004 0.000 0.865 4 V CB 2.249 34.069 31.823 -0.005 0.000 0.995 4 V HN 0.967 nan 8.190 nan 0.000 0.424 5 T N 6.404 120.955 114.554 -0.004 0.000 2.795 5 T HA 0.756 5.106 4.350 -0.001 0.000 0.282 5 T C -0.342 174.355 174.700 -0.006 0.000 0.980 5 T CA -0.105 61.992 62.100 -0.005 0.000 1.012 5 T CB 0.951 69.817 68.868 -0.003 0.000 0.936 5 T HN 0.398 nan 8.240 nan 0.000 0.457 6 I N 1.548 122.114 120.570 -0.007 0.000 2.828 6 I HA 0.372 4.542 4.170 -0.001 0.000 0.302 6 I C 0.048 176.160 176.117 -0.007 0.000 1.101 6 I CA -0.928 60.368 61.300 -0.007 0.000 1.031 6 I CB 2.546 40.540 38.000 -0.010 0.000 1.231 6 I HN 0.451 nan 8.210 nan 0.000 0.427 7 T N 5.797 120.347 114.554 -0.006 0.000 2.767 7 T HA 0.632 4.982 4.350 -0.001 0.000 0.288 7 T C -0.393 174.303 174.700 -0.007 0.000 0.963 7 T CA -0.325 61.772 62.100 -0.006 0.000 1.019 7 T CB 0.474 69.340 68.868 -0.004 0.000 0.923 7 T HN 0.230 nan 8.240 nan 0.000 0.468 8 L N 3.715 124.934 121.223 -0.007 0.000 2.381 8 L HA 0.474 4.814 4.340 -0.001 0.000 0.268 8 L C 0.142 177.008 176.870 -0.006 0.000 0.997 8 L CA -1.297 53.538 54.840 -0.008 0.000 0.818 8 L CB 1.890 43.943 42.059 -0.011 0.000 1.310 8 L HN 0.672 nan 8.230 nan 0.000 0.416 9 D N 0.512 120.908 120.400 -0.006 0.000 2.362 9 D HA -0.002 4.638 4.640 -0.001 0.000 0.242 9 D C 0.067 176.364 176.300 -0.004 0.000 1.132 9 D CA -0.420 53.578 54.000 -0.004 0.000 0.907 9 D CB 1.388 42.186 40.800 -0.003 0.000 1.195 9 D HN 0.442 nan 8.370 nan 0.000 0.429 10 D N 0.814 121.212 120.400 -0.003 0.000 2.106 10 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 10 D C 1.619 177.918 176.300 -0.002 0.000 0.997 10 D CA 1.675 55.673 54.000 -0.002 0.000 0.834 10 D CB -0.190 40.609 40.800 -0.001 0.000 0.956 10 D HN 0.715 nan 8.370 nan 0.000 0.448 11 D N 1.328 121.727 120.400 -0.002 0.000 2.097 11 D HA -0.175 4.464 4.640 -0.001 0.000 0.195 11 D C 2.461 178.760 176.300 -0.003 0.000 0.989 11 D CA 0.585 54.584 54.000 -0.002 0.000 0.827 11 D CB -0.794 40.005 40.800 -0.001 0.000 0.966 11 D HN 0.265 nan 8.370 nan 0.000 0.456 12 L N 0.195 121.415 121.223 -0.004 0.000 2.042 12 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 12 L C 2.753 179.618 176.870 -0.009 0.000 1.076 12 L CA 1.054 55.890 54.840 -0.007 0.000 0.749 12 L CB -0.257 41.797 42.059 -0.008 0.000 0.893 12 L HN 0.030 nan 8.230 nan 0.000 0.432 13 L N -0.346 120.872 121.223 -0.009 0.000 2.141 13 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 13 L C 2.571 179.437 176.870 -0.007 0.000 1.094 13 L CA 1.451 56.286 54.840 -0.009 0.000 0.763 13 L CB -0.501 41.553 42.059 -0.008 0.000 0.908 13 L HN 0.444 nan 8.230 nan 0.000 0.437 14 E N -0.401 119.797 120.200 -0.004 0.000 2.106 14 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 14 E C 1.858 178.457 176.600 -0.001 0.000 0.984 14 E CA 1.589 57.988 56.400 -0.002 0.000 0.806 14 E CB 0.193 29.893 29.700 -0.000 0.000 0.750 14 E HN 0.382 nan 8.360 nan 0.000 0.458 15 T N 1.153 115.704 114.554 -0.004 0.000 2.896 15 T HA -0.089 4.261 4.350 -0.001 0.000 0.263 15 T C 1.709 176.405 174.700 -0.008 0.000 1.050 15 T CA 0.728 62.825 62.100 -0.004 0.000 1.140 15 T CB -0.104 68.761 68.868 -0.005 0.000 0.877 15 T HN 0.116 nan 8.240 nan 0.000 0.457 16 L N 1.604 122.818 121.223 -0.014 0.000 2.056 16 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 16 L C 1.732 178.593 176.870 -0.016 0.000 1.078 16 L CA 1.863 56.689 54.840 -0.025 0.000 0.749 16 L CB -0.603 41.436 42.059 -0.033 0.000 0.901 16 L HN 0.008 nan 8.230 nan 0.000 0.433 17 D N -1.045 119.351 120.400 -0.007 0.000 2.144 17 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 17 D C 2.379 178.687 176.300 0.012 0.000 0.978 17 D CA 1.330 55.332 54.000 0.004 0.000 0.833 17 D CB -0.124 40.678 40.800 0.004 0.000 0.961 17 D HN 0.455 nan 8.370 nan 0.000 0.470 18 S N 0.343 116.048 115.700 0.009 0.000 2.353 18 S HA -0.170 4.300 4.470 -0.001 0.000 0.222 18 S C 1.872 176.485 174.600 0.022 0.000 1.035 18 S CA 0.897 59.105 58.200 0.013 0.000 1.025 18 S CB -0.298 62.907 63.200 0.008 0.000 0.902 18 S HN 0.220 nan 8.310 nan 0.000 0.440 19 L N 1.290 122.525 121.223 0.021 0.000 2.275 19 L HA 0.158 4.498 4.340 -0.001 0.000 0.215 19 L C 2.290 179.204 176.870 0.073 0.000 1.119 19 L CA 1.855 56.717 54.840 0.037 0.000 0.790 19 L CB -1.029 41.041 42.059 0.018 0.000 0.919 19 L HN 0.343 nan 8.230 nan 0.000 0.443 20 S N -0.970 114.765 115.700 0.059 0.000 2.345 20 S HA -0.151 4.319 4.470 -0.001 0.000 0.219 20 S C 1.849 176.517 174.600 0.113 0.000 1.031 20 S CA 1.277 59.538 58.200 0.102 0.000 0.984 20 S CB -0.099 63.134 63.200 0.055 0.000 0.874 20 S HN 0.662 nan 8.310 nan 0.000 0.451 21 Q N 0.456 120.295 119.800 0.065 0.000 2.050 21 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 21 Q C 2.729 178.755 176.000 0.044 0.000 0.980 21 Q CA 1.804 57.636 55.803 0.047 0.000 0.840 21 Q CB -0.522 28.233 28.738 0.029 0.000 0.898 21 Q HN 0.598 nan 8.270 nan 0.000 0.424 22 R N 1.260 121.786 120.500 0.044 0.000 2.109 22 R HA -0.129 4.211 4.340 -0.001 0.000 0.227 22 R C 2.408 178.732 176.300 0.040 0.000 1.132 22 R CA 2.275 58.396 56.100 0.035 0.000 0.907 22 R CB -2.128 28.192 30.300 0.033 0.000 0.825 22 R HN 0.465 nan 8.270 nan 0.000 0.432 23 R N 0.031 120.579 120.500 0.079 0.000 2.332 23 R HA 0.075 4.414 4.340 -0.001 0.000 0.239 23 R C 2.205 178.497 176.300 -0.014 0.000 1.160 23 R CA 1.825 57.978 56.100 0.089 0.000 1.020 23 R CB -1.755 28.698 30.300 0.255 0.000 0.859 23 R HN 2.234 nan 8.270 nan 0.000 0.478 24 G N -1.743 107.058 108.800 0.002 0.000 2.256 24 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.272 24 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.272 24 G C -0.162 174.640 174.900 -0.162 0.000 1.076 24 G CA 0.249 45.305 45.100 -0.073 0.000 0.882 24 G HN 0.685 nan 8.290 nan 0.000 0.497 25 Y N -0.578 119.721 120.300 -0.002 0.000 2.361 25 Y HA 0.405 4.954 4.550 -0.001 0.000 0.332 25 Y C 1.614 177.513 175.900 -0.001 0.000 1.101 25 Y CA -0.373 57.725 58.100 -0.002 0.000 1.137 25 Y CB 1.315 39.774 38.460 -0.002 0.000 1.207 25 Y HN 0.127 nan 8.280 nan 0.000 0.463 26 N N 1.384 120.176 118.700 0.153 0.000 2.104 26 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 26 N C -0.369 175.193 175.510 0.086 0.000 1.024 26 N CA 1.648 54.751 53.050 0.088 0.000 0.853 26 N CB -0.055 38.472 38.487 0.066 0.000 1.008 26 N HN 0.709 nan 8.380 nan 0.000 0.424 27 N N -1.891 116.871 118.700 0.104 0.000 3.308 27 N HA 0.199 4.938 4.740 -0.001 0.000 0.276 27 N C -0.143 175.382 175.510 0.024 0.000 1.533 27 N CA -0.649 52.435 53.050 0.056 0.000 0.878 27 N CB 0.762 39.270 38.487 0.035 0.000 1.566 27 N HN -0.242 nan 8.380 nan 0.000 0.546 28 R N -0.174 120.324 120.500 -0.004 0.000 2.094 28 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 28 R C 1.815 178.082 176.300 -0.055 0.000 1.137 28 R CA 2.280 58.358 56.100 -0.037 0.000 0.943 28 R CB -0.724 29.561 30.300 -0.025 0.000 0.850 28 R HN 0.683 nan 8.270 nan 0.000 0.433 29 S N 0.543 116.227 115.700 -0.026 0.000 2.365 29 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 29 S C 1.956 176.535 174.600 -0.034 0.000 1.039 29 S CA 1.851 60.037 58.200 -0.024 0.000 1.033 29 S CB -0.144 63.054 63.200 -0.003 0.000 0.887 29 S HN 0.428 nan 8.310 nan 0.000 0.447 30 E N -0.021 120.174 120.200 -0.008 0.000 2.106 30 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 30 E C 2.152 178.646 176.600 -0.177 0.000 0.984 30 E CA 0.902 57.319 56.400 0.028 0.000 0.806 30 E CB -0.368 29.451 29.700 0.198 0.000 0.750 30 E HN 0.606 nan 8.360 nan 0.000 0.458 31 A N 1.209 123.786 122.820 -0.405 0.000 1.877 31 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 31 A C 2.160 179.507 177.584 -0.395 0.000 1.186 31 A CA 1.259 52.817 52.037 -0.797 0.000 0.620 31 A CB -0.633 18.021 19.000 -0.577 0.000 0.822 31 A HN 0.313 nan 8.150 nan 0.000 0.443 32 I N -0.953 119.488 120.570 -0.215 0.000 2.286 32 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 32 I C 2.695 178.754 176.117 -0.097 0.000 1.115 32 I CA 1.763 62.986 61.300 -0.127 0.000 1.392 32 I CB -0.279 37.673 38.000 -0.080 0.000 1.065 32 I HN 0.381 nan 8.210 nan 0.000 0.418 33 R N 1.056 121.505 120.500 -0.084 0.000 2.096 33 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 33 R C 1.679 177.958 176.300 -0.035 0.000 1.127 33 R CA 1.981 58.056 56.100 -0.042 0.000 0.968 33 R CB -0.122 30.169 30.300 -0.015 0.000 0.861 33 R HN 0.264 nan 8.270 nan 0.000 0.440 34 D N -0.158 120.204 120.400 -0.064 0.000 2.123 34 D HA -0.046 4.593 4.640 -0.001 0.000 0.200 34 D C 1.731 178.010 176.300 -0.035 0.000 0.976 34 D CA 1.186 55.174 54.000 -0.021 0.000 0.831 34 D CB 0.073 40.882 40.800 0.015 0.000 0.974 34 D HN 0.243 nan 8.370 nan 0.000 0.469 35 I N 0.327 120.850 120.570 -0.079 0.000 2.286 35 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 35 I C 2.123 178.221 176.117 -0.032 0.000 1.115 35 I CA 0.742 62.008 61.300 -0.056 0.000 1.392 35 I CB -0.124 37.831 38.000 -0.075 0.000 1.065 35 I HN 0.066 nan 8.210 nan 0.000 0.418 36 L N -0.032 121.171 121.223 -0.032 0.000 2.056 36 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 36 L C 2.748 179.613 176.870 -0.008 0.000 1.078 36 L CA 1.118 55.947 54.840 -0.019 0.000 0.749 36 L CB -0.481 41.567 42.059 -0.018 0.000 0.901 36 L HN 0.166 nan 8.230 nan 0.000 0.433 37 R N 0.076 120.572 120.500 -0.005 0.000 2.094 37 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 37 R C 2.488 178.791 176.300 0.006 0.000 1.137 37 R CA 2.141 58.243 56.100 0.004 0.000 0.943 37 R CB -0.304 30.003 30.300 0.013 0.000 0.850 37 R HN 0.250 nan 8.270 nan 0.000 0.433 38 S N 0.166 115.870 115.700 0.006 0.000 2.355 38 S HA -0.121 4.348 4.470 -0.001 0.000 0.222 38 S C 2.061 176.664 174.600 0.005 0.000 1.031 38 S CA 1.022 59.227 58.200 0.007 0.000 0.993 38 S CB -0.546 62.659 63.200 0.008 0.000 0.859 38 S HN 0.536 nan 8.310 nan 0.000 0.453 39 A N 2.034 124.854 122.820 0.001 0.000 1.873 39 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 39 A C 2.172 179.759 177.584 0.005 0.000 1.193 39 A CA 1.499 53.537 52.037 0.003 0.000 0.629 39 A CB -0.952 18.047 19.000 -0.002 0.000 0.826 39 A HN 0.458 nan 8.150 nan 0.000 0.447 40 L N -1.112 120.114 121.223 0.004 0.000 2.093 40 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 40 L C 3.109 179.983 176.870 0.007 0.000 1.085 40 L CA 0.912 55.755 54.840 0.005 0.000 0.755 40 L CB -0.771 41.290 42.059 0.003 0.000 0.904 40 L HN 0.473 nan 8.230 nan 0.000 0.435 41 A N 0.254 123.079 122.820 0.008 0.000 1.883 41 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 41 A C 2.148 179.739 177.584 0.011 0.000 1.186 41 A CA 1.939 53.982 52.037 0.010 0.000 0.624 41 A CB -1.012 17.994 19.000 0.010 0.000 0.822 41 A HN 0.483 nan 8.150 nan 0.000 0.444 42 Q N -0.161 119.646 119.800 0.012 0.000 2.800 42 Q HA 0.469 4.809 4.340 -0.001 0.000 0.261 42 Q C 0.101 176.111 176.000 0.017 0.000 1.093 42 Q CA 1.056 56.868 55.803 0.016 0.000 0.943 42 Q CB -1.150 27.599 28.738 0.018 0.000 1.591 42 Q HN 0.829 nan 8.270 nan 0.000 0.429 50 T N 0.343 114.893 114.554 -0.007 0.000 2.939 50 T HA 0.165 4.515 4.350 -0.001 0.000 0.254 50 T C 0.673 175.359 174.700 -0.024 0.000 1.041 50 T CA 0.930 63.023 62.100 -0.012 0.000 1.142 50 T CB -0.031 68.830 68.868 -0.012 0.000 0.874 50 T HN 0.322 nan 8.240 nan 0.000 0.452 51 Q N 0.361 120.141 119.800 -0.033 0.000 2.235 51 Q HA 0.693 5.033 4.340 -0.001 0.000 0.256 51 Q C 0.290 176.247 176.000 -0.071 0.000 0.951 51 Q CA -0.318 55.447 55.803 -0.062 0.000 0.890 51 Q CB 1.860 30.557 28.738 -0.068 0.000 1.279 51 Q HN 0.480 nan 8.270 nan 0.000 0.444 52 G N 0.175 108.890 108.800 -0.141 0.000 2.344 52 G HA2 0.361 4.320 3.960 -0.001 0.000 0.282 52 G HA3 0.361 4.320 3.960 -0.001 0.000 0.282 52 G C -1.783 172.953 174.900 -0.274 0.000 1.281 52 G CA -0.753 44.263 45.100 -0.140 0.000 0.877 52 G HN 0.281 nan 8.290 nan 0.000 0.494 53 F N 0.346 120.306 119.950 0.017 0.000 2.572 53 F HA 0.916 5.444 4.527 0.002 0.000 0.342 53 F C 0.755 176.564 175.800 0.014 0.000 1.064 53 F CA 0.223 58.235 58.000 0.020 0.000 1.008 53 F CB 2.377 41.388 39.000 0.019 0.000 1.303 53 F HN 1.014 nan 8.300 nan 0.000 0.492 54 A N 0.121 123.094 122.820 0.256 0.000 2.605 54 A HA 0.712 5.032 4.320 -0.001 0.000 0.294 54 A C -2.219 175.427 177.584 0.104 0.000 1.062 54 A CA -0.648 51.463 52.037 0.124 0.000 0.682 54 A CB 1.264 20.302 19.000 0.064 0.000 1.278 54 A HN 0.449 nan 8.150 nan 0.000 0.410 55 V N 1.558 121.508 119.914 0.059 0.000 2.444 55 V HA 0.603 4.722 4.120 -0.001 0.000 0.294 55 V C -0.965 175.152 176.094 0.038 0.000 1.022 55 V CA -0.368 61.962 62.300 0.051 0.000 0.850 55 V CB 1.293 33.147 31.823 0.051 0.000 0.992 55 V HN 0.851 nan 8.190 nan 0.000 0.426 56 L N 5.862 127.113 121.223 0.045 0.000 2.325 56 L HA 0.820 5.160 4.340 -0.001 0.000 0.281 56 L C 0.091 177.024 176.870 0.105 0.000 1.004 56 L CA 0.351 55.239 54.840 0.081 0.000 0.823 56 L CB 1.961 44.062 42.059 0.069 0.000 1.236 56 L HN 0.766 nan 8.230 nan 0.000 0.415 57 S N 3.607 119.383 115.700 0.128 0.000 2.536 57 S HA 0.928 5.398 4.470 -0.001 0.000 0.298 57 S C -1.030 173.646 174.600 0.126 0.000 1.083 57 S CA -0.570 57.610 58.200 -0.033 0.000 0.995 57 S CB 1.684 64.882 63.200 -0.003 0.000 1.058 57 S HN 0.676 nan 8.310 nan 0.000 0.488 58 Y N -2.103 118.244 120.300 0.078 0.000 2.702 58 Y HA 0.745 5.295 4.550 -0.001 0.000 0.336 58 Y C -1.759 174.224 175.900 0.138 0.000 1.203 58 Y CA -1.502 56.672 58.100 0.123 0.000 1.072 58 Y CB 0.457 38.987 38.460 0.116 0.000 1.327 58 Y HN 0.535 nan 8.280 nan 0.000 0.456 59 V N 2.451 122.565 119.914 0.334 0.000 2.680 59 V HA 0.745 4.864 4.120 -0.001 0.000 0.309 59 V C -1.267 175.027 176.094 0.333 0.000 1.052 59 V CA -0.832 61.590 62.300 0.204 0.000 0.908 59 V CB 1.655 33.611 31.823 0.221 0.000 1.001 59 V HN 0.931 nan 8.190 nan 0.000 0.431 60 Y N 0.141 120.533 120.300 0.152 0.000 2.641 60 Y HA 0.770 5.319 4.550 -0.001 0.000 0.333 60 Y C -0.427 175.551 175.900 0.130 0.000 1.174 60 Y CA -0.941 57.243 58.100 0.140 0.000 1.057 60 Y CB 0.960 39.525 38.460 0.175 0.000 1.322 60 Y HN 0.601 nan 8.280 nan 0.000 0.457 61 E N 0.385 120.733 120.200 0.246 0.000 2.152 61 E HA 0.268 4.618 4.350 -0.001 0.000 0.285 61 E C 0.201 176.948 176.600 0.244 0.000 1.043 61 E CA -0.101 56.363 56.400 0.107 0.000 0.839 61 E CB -0.320 29.398 29.700 0.030 0.000 1.069 61 E HN 0.988 nan 8.360 nan 0.000 0.399 62 H N 0.803 120.027 119.070 0.256 0.000 2.387 62 H HA 0.024 4.579 4.556 -0.001 0.000 0.299 62 H C 1.884 177.344 175.328 0.219 0.000 1.090 62 H CA 2.350 58.610 56.048 0.354 0.000 1.332 62 H CB 0.061 29.985 29.762 0.270 0.000 1.386 62 H HN 0.577 nan 8.280 nan 0.000 0.516 63 E N 1.788 121.777 120.200 -0.351 0.000 2.076 63 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 63 E C 2.528 179.113 176.600 -0.025 0.000 0.979 63 E CA 1.909 58.234 56.400 -0.126 0.000 0.807 63 E CB -1.103 28.452 29.700 -0.242 0.000 0.761 63 E HN 0.816 nan 8.360 nan 0.000 0.454 64 K N -0.679 119.699 120.400 -0.038 0.000 2.097 64 K HA -0.260 4.060 4.320 -0.001 0.000 0.217 64 K C 2.357 178.969 176.600 0.020 0.000 0.806 64 K CA 4.358 60.649 56.287 0.006 0.000 1.017 64 K CB -1.744 30.782 32.500 0.042 0.000 0.803 64 K HN 1.336 nan 8.250 nan 0.000 0.628 65 R N 0.532 121.053 120.500 0.036 0.000 2.629 65 R HA 0.369 4.709 4.340 -0.001 0.000 0.386 65 R C 0.727 177.051 176.300 0.040 0.000 1.071 65 R CA 1.018 57.136 56.100 0.030 0.000 1.104 65 R CB -0.658 29.655 30.300 0.022 0.000 1.370 65 R HN 0.829 nan 8.270 nan 0.000 0.574 66 D N -1.087 119.349 120.400 0.060 0.000 3.090 66 D HA -0.178 4.462 4.640 -0.001 0.000 0.215 66 D C 1.056 177.404 176.300 0.080 0.000 1.140 66 D CA 0.911 54.959 54.000 0.079 0.000 0.937 66 D CB -0.926 39.907 40.800 0.055 0.000 1.108 66 D HN 0.328 nan 8.370 nan 0.000 0.420 67 L N 1.063 122.329 121.223 0.072 0.000 2.085 67 L HA -0.257 4.082 4.340 -0.001 0.000 0.218 67 L C 2.737 179.594 176.870 -0.022 0.000 1.080 67 L CA 3.150 57.996 54.840 0.010 0.000 0.776 67 L CB -0.985 41.087 42.059 0.022 0.000 0.891 67 L HN 0.307 nan 8.230 nan 0.000 0.437 68 A N -2.121 120.777 122.820 0.130 0.000 1.892 68 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 68 A C 2.545 180.198 177.584 0.115 0.000 1.188 68 A CA 2.431 54.589 52.037 0.202 0.000 0.631 68 A CB -1.235 17.994 19.000 0.381 0.000 0.822 68 A HN 0.523 nan 8.150 nan 0.000 0.447 69 S N -1.166 114.593 115.700 0.098 0.000 2.368 69 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 69 S C 2.211 176.839 174.600 0.046 0.000 1.030 69 S CA 1.580 59.820 58.200 0.068 0.000 0.999 69 S CB -0.347 62.885 63.200 0.053 0.000 0.844 69 S HN 0.632 nan 8.310 nan 0.000 0.459 70 R N 0.359 120.875 120.500 0.027 0.000 2.081 70 R HA 0.018 4.357 4.340 -0.001 0.000 0.235 70 R C 2.184 178.498 176.300 0.022 0.000 1.131 70 R CA 1.702 57.814 56.100 0.019 0.000 0.960 70 R CB -0.353 29.949 30.300 0.004 0.000 0.856 70 R HN 0.474 nan 8.270 nan 0.000 0.436 71 I N 0.092 120.648 120.570 -0.023 0.000 2.252 71 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 71 I C 2.182 178.357 176.117 0.098 0.000 1.102 71 I CA 0.832 62.116 61.300 -0.027 0.000 1.385 71 I CB -0.148 37.740 38.000 -0.187 0.000 1.064 71 I HN 0.054 nan 8.210 nan 0.000 0.414 72 V N 1.042 121.033 119.914 0.129 0.000 2.295 72 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 72 V C 2.588 178.839 176.094 0.261 0.000 1.049 72 V CA 2.388 64.819 62.300 0.219 0.000 1.024 72 V CB -0.693 31.258 31.823 0.214 0.000 0.648 72 V HN 0.512 nan 8.190 nan 0.000 0.447 73 S N -0.521 115.260 115.700 0.135 0.000 2.368 73 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 73 S C 1.971 176.598 174.600 0.045 0.000 1.029 73 S CA 1.780 60.002 58.200 0.038 0.000 0.988 73 S CB -0.839 62.317 63.200 -0.074 0.000 0.838 73 S HN 0.606 nan 8.310 nan 0.000 0.462 74 T N 2.860 117.504 114.554 0.150 0.000 2.684 74 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 74 T C 1.994 176.923 174.700 0.381 0.000 1.036 74 T CA 1.712 63.984 62.100 0.287 0.000 1.148 74 T CB -0.456 68.584 68.868 0.286 0.000 0.863 74 T HN 0.502 nan 8.240 nan 0.000 0.436 75 Q N -0.223 119.815 119.800 0.398 0.000 2.124 75 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 75 Q C 2.297 178.409 176.000 0.188 0.000 0.977 75 Q CA 1.111 57.211 55.803 0.495 0.000 0.850 75 Q CB -0.193 28.772 28.738 0.379 0.000 0.901 75 Q HN 0.645 nan 8.270 nan 0.000 0.429 76 H N -0.660 118.491 119.070 0.136 0.000 2.423 76 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 76 H C 1.618 176.992 175.328 0.076 0.000 1.075 76 H CA 1.197 57.296 56.048 0.085 0.000 1.342 76 H CB 0.060 29.802 29.762 -0.032 0.000 1.395 76 H HN 0.461 nan 8.280 nan 0.000 0.530 77 H N -0.738 118.339 119.070 0.011 0.000 2.456 77 H HA -0.078 4.477 4.556 -0.001 0.000 0.296 77 H C 0.670 175.686 175.328 -0.521 0.000 1.079 77 H CA 0.858 56.747 56.048 -0.265 0.000 1.322 77 H CB 0.368 29.860 29.762 -0.450 0.000 1.388 77 H HN 0.393 nan 8.280 nan 0.000 0.538 78 H N -0.703 118.266 119.070 -0.168 0.000 2.492 78 H HA 0.008 4.562 4.556 -0.002 0.000 0.264 78 H C 1.210 176.293 175.328 -0.408 0.000 1.150 78 H CA 0.071 55.824 56.048 -0.492 0.000 0.962 78 H CB 0.042 29.086 29.762 -1.196 0.000 1.766 78 H HN 0.675 nan 8.280 nan 0.000 0.589 79 H N 1.200 120.213 119.070 -0.095 0.000 2.460 79 H HA -0.139 4.417 4.556 -0.001 0.000 0.297 79 H C 0.998 176.318 175.328 -0.013 0.000 1.103 79 H CA 1.431 57.443 56.048 -0.060 0.000 1.292 79 H CB -0.121 29.595 29.762 -0.076 0.000 1.376 79 H HN 0.420 nan 8.280 nan 0.000 0.531 80 D N 1.629 121.692 120.400 -0.560 0.000 2.221 80 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 80 D C 2.043 178.281 176.300 -0.103 0.000 0.982 80 D CA 0.772 54.587 54.000 -0.309 0.000 0.857 80 D CB -0.500 40.106 40.800 -0.323 0.000 0.934 80 D HN 0.455 nan 8.370 nan 0.000 0.475 81 L N 0.102 121.280 121.223 -0.075 0.000 2.509 81 L HA 0.065 4.405 4.340 -0.001 0.000 0.222 81 L C 1.329 178.300 176.870 0.168 0.000 1.123 81 L CA -0.084 54.779 54.840 0.038 0.000 0.856 81 L CB 0.099 42.190 42.059 0.053 0.000 0.985 81 L HN -0.081 nan 8.230 nan 0.000 0.456 82 S N -0.739 115.071 115.700 0.183 0.000 2.457 82 S HA 0.310 4.779 4.470 -0.001 0.000 0.289 82 S C 0.872 175.568 174.600 0.159 0.000 1.163 82 S CA -0.691 57.643 58.200 0.224 0.000 1.078 82 S CB 1.784 65.135 63.200 0.251 0.000 0.987 82 S HN -0.015 nan 8.310 nan 0.000 0.482 83 V N 4.179 124.191 119.914 0.164 0.000 2.436 83 V HA 0.517 4.636 4.120 -0.001 0.000 0.240 83 V C 0.968 177.132 176.094 0.117 0.000 1.040 83 V CA 1.137 63.526 62.300 0.149 0.000 1.052 83 V CB -0.829 31.107 31.823 0.189 0.000 0.707 83 V HN 1.045 nan 8.190 nan 0.000 0.469 84 A N -1.275 121.612 122.820 0.112 0.000 2.569 84 A HA 0.617 4.937 4.320 -0.001 0.000 0.292 84 A C -0.756 176.879 177.584 0.085 0.000 1.032 84 A CA -0.295 51.795 52.037 0.088 0.000 0.669 84 A CB 0.956 19.997 19.000 0.068 0.000 1.290 84 A HN 0.047 nan 8.150 nan 0.000 0.422 85 T N 1.160 115.764 114.554 0.083 0.000 2.861 85 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 85 T C -1.012 173.725 174.700 0.062 0.000 1.003 85 T CA -0.319 61.830 62.100 0.082 0.000 0.977 85 T CB 1.261 70.207 68.868 0.130 0.000 0.996 85 T HN 0.977 nan 8.240 nan 0.000 0.448 86 L N 3.333 124.570 121.223 0.022 0.000 2.309 86 L HA 0.620 4.960 4.340 -0.001 0.000 0.282 86 L C -0.783 176.083 176.870 -0.007 0.000 1.036 86 L CA -0.360 54.481 54.840 0.003 0.000 0.806 86 L CB 0.991 43.030 42.059 -0.032 0.000 1.220 86 L HN 0.795 nan 8.230 nan 0.000 0.429 87 H N 3.104 122.103 119.070 -0.119 0.000 2.667 87 H HA 0.743 5.299 4.556 -0.001 0.000 0.353 87 H C -1.680 173.453 175.328 -0.326 0.000 1.072 87 H CA -0.762 55.170 56.048 -0.194 0.000 1.214 87 H CB 1.747 31.419 29.762 -0.150 0.000 1.600 87 H HN 0.444 nan 8.280 nan 0.000 0.527 88 V N 5.636 125.382 119.914 -0.280 0.000 2.443 88 V HA 0.123 4.243 4.120 -0.001 0.000 0.293 88 V C -0.492 175.472 176.094 -0.218 0.000 1.021 88 V CA -0.912 61.247 62.300 -0.235 0.000 0.848 88 V CB 1.258 32.983 31.823 -0.162 0.000 0.998 88 V HN 0.853 nan 8.190 nan 0.000 0.424 89 H N 6.133 125.264 119.070 0.101 0.000 3.118 89 H HA 0.215 4.771 4.556 -0.001 0.000 0.266 89 H C 1.368 176.702 175.328 0.009 0.000 1.465 89 H CA -0.044 56.042 56.048 0.064 0.000 1.460 89 H CB 0.449 30.239 29.762 0.047 0.000 1.661 89 H HN 0.789 nan 8.280 nan 0.000 0.516 90 I N 0.123 120.722 120.570 0.049 0.000 2.286 90 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 90 I C 0.312 176.453 176.117 0.040 0.000 1.115 90 I CA 0.960 62.269 61.300 0.016 0.000 1.392 90 I CB 0.034 38.017 38.000 -0.029 0.000 1.065 90 I HN 0.326 nan 8.210 nan 0.000 0.418 91 N N -1.682 117.056 118.700 0.062 0.000 3.418 91 N HA 0.259 4.998 4.740 -0.001 0.000 0.316 91 N C 0.980 176.541 175.510 0.085 0.000 1.601 91 N CA 0.045 53.130 53.050 0.058 0.000 0.805 91 N CB -0.007 38.504 38.487 0.040 0.000 1.873 91 N HN 0.033 nan 8.380 nan 0.000 0.615 92 H N -1.473 117.640 119.070 0.072 0.000 2.423 92 H HA 0.020 4.576 4.556 -0.001 0.000 0.297 92 H C 0.390 175.816 175.328 0.164 0.000 1.075 92 H CA 2.030 58.134 56.048 0.094 0.000 1.342 92 H CB -0.508 29.291 29.762 0.061 0.000 1.395 92 H HN 0.626 nan 8.280 nan 0.000 0.530 93 D N -0.839 119.627 120.400 0.110 0.000 2.473 93 D HA 0.071 4.711 4.640 -0.001 0.000 0.230 93 D C -0.652 175.698 176.300 0.083 0.000 1.097 93 D CA 0.028 54.058 54.000 0.050 0.000 0.861 93 D CB 0.566 41.351 40.800 -0.025 0.000 1.114 93 D HN 0.550 nan 8.370 nan 0.000 0.500 94 D N 0.657 121.108 120.400 0.086 0.000 2.163 94 D HA 0.287 4.926 4.640 -0.001 0.000 0.248 94 D C -0.252 176.046 176.300 -0.004 0.000 1.035 94 D CA -0.133 53.884 54.000 0.027 0.000 0.872 94 D CB 2.271 43.076 40.800 0.009 0.000 1.183 94 D HN -0.044 nan 8.370 nan 0.000 0.445 95 C N 1.701 120.872 119.300 -0.216 0.000 2.455 95 C HA 0.534 4.993 4.460 -0.001 0.000 0.320 95 C C -0.445 174.208 174.990 -0.563 0.000 1.226 95 C CA -0.799 57.977 59.018 -0.403 0.000 1.569 95 C CB 1.056 28.442 27.740 -0.591 0.000 2.200 95 C HN 0.503 nan 8.230 nan 0.000 0.491 96 L N 3.546 124.455 121.223 -0.523 0.000 2.305 96 L HA 0.623 4.963 4.340 -0.001 0.000 0.284 96 L C -0.401 176.129 176.870 -0.568 0.000 1.013 96 L CA 0.456 55.041 54.840 -0.424 0.000 0.819 96 L CB 0.634 42.531 42.059 -0.270 0.000 1.227 96 L HN 0.707 nan 8.230 nan 0.000 0.417 97 E N 5.731 125.574 120.200 -0.594 0.000 2.266 97 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 97 E C -1.286 174.946 176.600 -0.613 0.000 0.879 97 E CA -0.641 55.412 56.400 -0.577 0.000 0.762 97 E CB 2.753 32.183 29.700 -0.450 0.000 1.199 97 E HN 0.551 nan 8.360 nan 0.000 0.422 98 I N 1.841 122.226 120.570 -0.309 0.000 2.439 98 I HA 0.387 4.556 4.170 -0.001 0.000 0.285 98 I C -0.575 175.504 176.117 -0.064 0.000 1.021 98 I CA -0.594 60.594 61.300 -0.186 0.000 1.091 98 I CB 1.804 39.734 38.000 -0.116 0.000 1.242 98 I HN 0.441 nan 8.210 nan 0.000 0.439 99 A N 6.421 129.244 122.820 0.004 0.000 2.288 99 A HA 0.742 5.061 4.320 -0.001 0.000 0.320 99 A C -0.505 177.119 177.584 0.066 0.000 1.217 99 A CA -0.511 51.569 52.037 0.071 0.000 0.840 99 A CB 1.025 20.097 19.000 0.119 0.000 1.179 99 A HN 0.445 nan 8.150 nan 0.000 0.504 100 V N 4.548 124.512 119.914 0.083 0.000 2.383 100 V HA 0.340 4.459 4.120 -0.001 0.000 0.275 100 V C -0.010 176.181 176.094 0.162 0.000 1.036 100 V CA 0.028 62.393 62.300 0.108 0.000 0.889 100 V CB 0.699 32.575 31.823 0.089 0.000 0.985 100 V HN 0.755 nan 8.190 nan 0.000 0.459 101 L N 4.928 126.260 121.223 0.180 0.000 2.322 101 L HA 0.745 5.084 4.340 -0.001 0.000 0.269 101 L C -0.256 176.731 176.870 0.194 0.000 1.012 101 L CA -0.723 54.228 54.840 0.187 0.000 0.815 101 L CB 1.936 44.077 42.059 0.136 0.000 1.295 101 L HN 0.527 nan 8.230 nan 0.000 0.438 102 K N 0.416 120.870 120.400 0.089 0.000 2.527 102 K HA 0.748 5.067 4.320 -0.001 0.000 0.260 102 K C -0.643 175.885 176.600 -0.121 0.000 0.937 102 K CA 0.009 56.217 56.287 -0.133 0.000 0.826 102 K CB 2.488 34.841 32.500 -0.245 0.000 1.359 102 K HN 0.812 nan 8.250 nan 0.000 0.434 103 G N 2.251 110.933 108.800 -0.197 0.000 2.236 103 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.231 103 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.231 103 G C -1.317 173.527 174.900 -0.094 0.000 1.334 103 G CA -0.225 44.801 45.100 -0.123 0.000 1.137 103 G HN 0.730 nan 8.290 nan 0.000 0.482 107 D N 1.246 121.686 120.400 0.066 0.000 2.178 107 D HA -0.041 4.599 4.640 -0.001 0.000 0.202 107 D C 2.671 179.019 176.300 0.079 0.000 0.974 107 D CA 1.218 55.248 54.000 0.050 0.000 0.841 107 D CB 0.103 40.893 40.800 -0.016 0.000 0.953 107 D HN 0.221 nan 8.370 nan 0.000 0.478 108 V N 1.248 121.207 119.914 0.074 0.000 2.295 108 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 108 V C 2.565 178.695 176.094 0.060 0.000 1.049 108 V CA 1.609 63.971 62.300 0.103 0.000 1.024 108 V CB -0.530 31.328 31.823 0.058 0.000 0.648 108 V HN 0.172 nan 8.190 nan 0.000 0.447 109 Q N -0.918 118.890 119.800 0.013 0.000 2.135 109 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 109 Q C 2.183 178.112 176.000 -0.119 0.000 0.981 109 Q CA 2.134 57.894 55.803 -0.072 0.000 0.856 109 Q CB -0.208 28.466 28.738 -0.107 0.000 0.902 109 Q HN 0.747 nan 8.270 nan 0.000 0.425 110 H N -1.153 117.909 119.070 -0.014 0.000 2.395 110 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 110 H C 1.499 176.834 175.328 0.011 0.000 1.070 110 H CA 1.223 57.261 56.048 -0.016 0.000 1.356 110 H CB -0.017 29.726 29.762 -0.032 0.000 1.401 110 H HN 0.190 nan 8.280 nan 0.000 0.524 111 F N 1.365 121.248 119.950 -0.111 0.000 2.216 111 F HA -0.130 4.397 4.527 0.001 0.000 0.300 111 F C 2.272 178.007 175.800 -0.109 0.000 1.085 111 F CA 1.072 58.942 58.000 -0.218 0.000 1.326 111 F CB -0.861 37.979 39.000 -0.266 0.000 1.027 111 F HN 0.143 nan 8.300 nan 0.000 0.497 112 A N 0.120 122.855 122.820 -0.142 0.000 1.898 112 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 112 A C 1.983 179.465 177.584 -0.170 0.000 1.181 112 A CA 1.783 53.675 52.037 -0.242 0.000 0.620 112 A CB -0.942 17.953 19.000 -0.175 0.000 0.819 112 A HN 0.368 nan 8.150 nan 0.000 0.442 113 D N 0.501 120.837 120.400 -0.106 0.000 2.144 113 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 113 D C 1.283 177.557 176.300 -0.043 0.000 0.984 113 D CA 1.373 55.325 54.000 -0.080 0.000 0.834 113 D CB -0.442 40.312 40.800 -0.076 0.000 0.955 113 D HN 0.379 nan 8.370 nan 0.000 0.465 114 D N -0.119 120.292 120.400 0.019 0.000 2.149 114 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 114 D C 2.176 178.474 176.300 -0.003 0.000 0.990 114 D CA 0.458 54.503 54.000 0.076 0.000 0.839 114 D CB -0.028 40.919 40.800 0.244 0.000 0.948 114 D HN 0.124 nan 8.370 nan 0.000 0.460 115 V N 1.247 121.088 119.914 -0.122 0.000 2.331 115 V HA -0.094 4.026 4.120 -0.001 0.000 0.242 115 V C 2.355 178.240 176.094 -0.348 0.000 1.034 115 V CA 1.162 63.292 62.300 -0.285 0.000 1.027 115 V CB -0.248 31.273 31.823 -0.504 0.000 0.667 115 V HN 0.234 nan 8.190 nan 0.000 0.457 116 I N -0.954 119.438 120.570 -0.297 0.000 3.645 116 I HA 0.350 4.520 4.170 -0.001 0.000 0.300 116 I C 1.537 177.589 176.117 -0.108 0.000 1.260 116 I CA 0.619 61.790 61.300 -0.216 0.000 1.365 116 I CB -0.180 37.732 38.000 -0.147 0.000 1.077 116 I HN 0.105 nan 8.210 nan 0.000 0.439 117 A N 2.956 125.722 122.820 -0.090 0.000 3.074 117 A HA 0.356 4.676 4.320 -0.001 0.000 0.251 117 A C 0.254 177.812 177.584 -0.042 0.000 1.695 117 A CA -0.167 51.837 52.037 -0.054 0.000 1.343 117 A CB -0.957 18.016 19.000 -0.045 0.000 1.078 117 A HN 0.750 nan 8.150 nan 0.000 0.644 118 Q N -2.126 117.646 119.800 -0.046 0.000 2.630 118 Q HA 0.717 5.057 4.340 -0.001 0.000 0.295 118 Q C -0.300 175.685 176.000 -0.025 0.000 0.944 118 Q CA -1.000 54.783 55.803 -0.033 0.000 0.766 118 Q CB 0.776 29.491 28.738 -0.039 0.000 1.471 118 Q HN 0.377 nan 8.270 nan 0.000 0.416 119 R N 0.027 120.519 120.500 -0.014 0.000 2.623 119 R HA 0.494 4.833 4.340 -0.001 0.000 0.271 119 R C 1.212 177.516 176.300 0.006 0.000 1.043 119 R CA 0.917 57.015 56.100 -0.004 0.000 1.083 119 R CB -1.009 29.291 30.300 -0.000 0.000 0.974 119 R HN 1.636 nan 8.270 nan 0.000 0.436 120 G N -0.328 108.484 108.800 0.021 0.000 2.217 120 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.246 120 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.246 120 G C 0.119 175.079 174.900 0.099 0.000 0.990 120 G CA 0.256 45.389 45.100 0.056 0.000 0.627 120 G HN 1.325 nan 8.290 nan 0.000 0.522 121 V N 1.430 121.380 119.914 0.060 0.000 2.394 121 V HA 0.776 4.896 4.120 -0.001 0.000 0.282 121 V C 0.499 176.628 176.094 0.057 0.000 1.031 121 V CA -0.482 61.877 62.300 0.098 0.000 0.881 121 V CB 1.386 33.215 31.823 0.009 0.000 0.982 121 V HN 0.457 nan 8.190 nan 0.000 0.451 122 R N 2.107 122.655 120.500 0.079 0.000 2.919 122 R HA 0.638 4.978 4.340 -0.001 0.000 0.260 122 R C 0.112 176.417 176.300 0.008 0.000 1.067 122 R CA -0.926 55.120 56.100 -0.090 0.000 1.003 122 R CB 0.661 30.795 30.300 -0.276 0.000 1.192 122 R HN 0.768 nan 8.270 nan 0.000 0.488 123 H N -1.563 117.558 119.070 0.085 0.000 2.776 123 H HA -0.150 4.405 4.556 -0.001 0.000 0.300 123 H C 0.136 175.542 175.328 0.129 0.000 1.161 123 H CA 0.857 56.955 56.048 0.082 0.000 1.147 123 H CB -1.655 28.139 29.762 0.054 0.000 1.366 123 H HN 0.822 nan 8.280 nan 0.000 0.397 124 G N 0.467 109.389 108.800 0.203 0.000 2.365 124 G HA2 0.284 4.244 3.960 -0.001 0.000 0.249 124 G HA3 0.284 4.244 3.960 -0.001 0.000 0.249 124 G C -0.177 174.850 174.900 0.211 0.000 1.288 124 G CA 0.029 45.257 45.100 0.215 0.000 0.887 124 G HN 0.557 nan 8.290 nan 0.000 0.524 125 H N 2.193 121.327 119.070 0.107 0.000 2.865 125 H HA 0.482 5.038 4.556 -0.000 0.000 0.362 125 H C -1.874 173.483 175.328 0.049 0.000 1.114 125 H CA -0.793 55.291 56.048 0.060 0.000 1.208 125 H CB 2.307 32.099 29.762 0.049 0.000 1.727 125 H HN 0.433 nan 8.280 nan 0.000 0.534 126 L N 4.111 124.921 121.223 -0.689 0.000 2.356 126 L HA 0.364 4.704 4.340 -0.001 0.000 0.277 126 L C -0.904 175.629 176.870 -0.561 0.000 0.996 126 L CA -0.285 54.292 54.840 -0.439 0.000 0.822 126 L CB 1.814 43.731 42.059 -0.238 0.000 1.256 126 L HN 0.701 nan 8.230 nan 0.000 0.413 127 Q N 4.643 124.305 119.800 -0.230 0.000 2.327 127 Q HA 0.450 4.790 4.340 -0.001 0.000 0.270 127 Q C -1.550 174.444 176.000 -0.010 0.000 1.022 127 Q CA -0.626 55.140 55.803 -0.061 0.000 0.773 127 Q CB 1.346 30.151 28.738 0.111 0.000 1.251 127 Q HN 0.824 nan 8.270 nan 0.000 0.457 128 C N 4.227 123.523 119.300 -0.008 0.000 2.401 128 C HA 0.516 4.976 4.460 -0.001 0.000 0.365 128 C C 0.053 175.072 174.990 0.049 0.000 1.250 128 C CA -0.497 58.533 59.018 0.020 0.000 2.131 128 C CB -0.127 27.614 27.740 0.002 0.000 2.445 128 C HN 0.765 nan 8.230 nan 0.000 0.550 129 L N 4.951 126.223 121.223 0.082 0.000 2.480 129 L HA 0.293 4.633 4.340 -0.001 0.000 0.253 129 L C -2.167 174.772 176.870 0.115 0.000 1.324 129 L CA -1.086 53.814 54.840 0.100 0.000 0.916 129 L CB 0.755 42.889 42.059 0.125 0.000 1.160 129 L HN 0.501 nan 8.230 nan 0.000 0.503 130 P HA 0.221 nan 4.420 nan 0.000 0.271 130 P C -0.106 177.230 177.300 0.060 0.000 1.218 130 P CA -0.087 63.042 63.100 0.049 0.000 0.780 130 P CB 1.104 32.820 31.700 0.027 0.000 0.901 131 K N 0.000 120.427 120.400 0.045 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 131 K CA 0.000 56.317 56.287 0.051 0.000 0.838 131 K CB 0.000 32.521 32.500 0.035 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543