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 2aro_1_H DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.301 176.300 0.002 0.000 0.893 19 R CA 0.000 56.101 56.100 0.002 0.000 0.921 19 R CB 0.000 30.301 30.300 0.002 0.000 0.687 20 K N 1.512 121.914 120.400 0.003 0.000 2.249 20 K HA 0.218 4.539 4.320 0.000 0.000 0.280 20 K C -0.188 176.414 176.600 0.003 0.000 1.033 20 K CA -0.247 56.041 56.287 0.003 0.000 0.946 20 K CB 1.236 33.738 32.500 0.004 0.000 1.005 20 K HN -0.019 nan 8.250 nan 0.000 0.469 21 V N 6.668 126.584 119.914 0.003 0.000 2.397 21 V HA 0.093 4.213 4.120 0.000 0.000 0.262 21 V C 0.374 176.470 176.094 0.004 0.000 1.047 21 V CA -0.341 61.961 62.300 0.003 0.000 1.003 21 V CB 0.047 31.872 31.823 0.003 0.000 1.037 21 V HN 0.642 nan 8.190 nan 0.000 0.480 22 L N 7.235 128.461 121.223 0.005 0.000 2.367 22 L HA 0.560 4.900 4.340 0.000 0.000 0.275 22 L C 0.579 177.453 176.870 0.006 0.000 1.129 22 L CA 0.040 54.884 54.840 0.006 0.000 0.839 22 L CB 0.409 42.472 42.059 0.007 0.000 1.133 22 L HN 0.759 nan 8.230 nan 0.000 0.453 23 R N 1.428 121.931 120.500 0.006 0.000 2.651 23 R HA 0.440 4.780 4.340 0.000 0.000 0.278 23 R C -0.979 175.326 176.300 0.008 0.000 1.010 23 R CA -0.848 55.257 56.100 0.007 0.000 0.896 23 R CB 1.630 31.933 30.300 0.006 0.000 1.211 23 R HN 0.572 nan 8.270 nan 0.000 0.456 24 D N 0.839 121.245 120.400 0.009 0.000 3.041 24 D HA -0.153 4.487 4.640 0.000 0.000 0.220 24 D C -0.091 176.216 176.300 0.011 0.000 1.157 24 D CA 0.818 54.824 54.000 0.010 0.000 0.876 24 D CB -0.737 40.068 40.800 0.008 0.000 1.107 24 D HN 0.734 nan 8.370 nan 0.000 0.422 25 N N 0.265 118.972 118.700 0.012 0.000 2.512 25 N HA -0.071 4.669 4.740 0.000 0.000 0.183 25 N C 1.862 177.383 175.510 0.018 0.000 1.073 25 N CA 0.124 53.182 53.050 0.014 0.000 0.911 25 N CB 0.088 38.583 38.487 0.014 0.000 0.964 25 N HN 0.367 nan 8.380 nan 0.000 0.447 26 I N 1.882 122.464 120.570 0.020 0.000 2.423 26 I HA -0.222 3.948 4.170 0.000 0.000 0.254 26 I C 1.850 177.981 176.117 0.024 0.000 1.151 26 I CA 1.304 62.620 61.300 0.026 0.000 1.421 26 I CB -0.131 37.886 38.000 0.028 0.000 1.079 26 I HN 0.005 nan 8.210 nan 0.000 0.431 27 Q N 0.083 119.893 119.800 0.017 0.000 2.364 27 Q HA 0.023 4.363 4.340 0.000 0.000 0.207 27 Q C 2.143 178.147 176.000 0.007 0.000 0.970 27 Q CA 1.105 56.915 55.803 0.012 0.000 0.888 27 Q CB -0.698 28.045 28.738 0.008 0.000 0.951 27 Q HN 0.628 nan 8.270 nan 0.000 0.469 28 G N 0.446 109.252 108.800 0.010 0.000 2.598 28 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 28 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 28 G C 0.730 175.636 174.900 0.011 0.000 1.131 28 G CA -0.122 44.983 45.100 0.008 0.000 0.785 28 G HN 0.180 nan 8.290 nan 0.000 0.539 29 I N 3.470 124.051 120.570 0.017 0.000 2.293 29 I HA 0.139 4.310 4.170 0.000 0.000 0.299 29 I C 1.013 177.139 176.117 0.015 0.000 1.153 29 I CA -0.353 60.961 61.300 0.023 0.000 1.302 29 I CB -1.044 36.978 38.000 0.036 0.000 1.460 29 I HN -0.021 nan 8.210 nan 0.000 0.552 30 T N 1.465 116.017 114.554 -0.004 0.000 2.847 30 T HA 0.246 4.596 4.350 0.000 0.000 0.279 30 T C 1.249 175.903 174.700 -0.076 0.000 0.984 30 T CA -0.671 61.405 62.100 -0.040 0.000 0.988 30 T CB 1.992 70.832 68.868 -0.046 0.000 1.040 30 T HN 0.569 nan 8.240 nan 0.000 0.528 31 K N 1.049 121.328 120.400 -0.203 0.000 2.001 31 K HA -0.096 4.224 4.320 0.000 0.000 0.214 31 K C -0.646 175.821 176.600 -0.222 0.000 1.050 31 K CA 1.663 57.678 56.287 -0.454 0.000 0.934 31 K CB -1.273 30.819 32.500 -0.680 0.000 0.718 31 K HN 0.493 nan 8.250 nan 0.000 0.443 32 P HA -0.187 nan 4.420 nan 0.000 0.215 32 P C 1.067 178.364 177.300 -0.006 0.000 1.153 32 P CA 2.052 65.120 63.100 -0.053 0.000 0.853 32 P CB -0.140 31.533 31.700 -0.046 0.000 0.788 33 A N 0.003 122.821 122.820 -0.003 0.000 1.865 33 A HA -0.174 4.146 4.320 0.000 0.000 0.217 33 A C 2.388 179.998 177.584 0.044 0.000 1.191 33 A CA 1.679 53.727 52.037 0.018 0.000 0.623 33 A CB -1.637 17.372 19.000 0.015 0.000 0.826 33 A HN 0.125 nan 8.150 nan 0.000 0.444 34 I N -0.744 119.872 120.570 0.077 0.000 2.286 34 I HA -0.268 3.902 4.170 0.000 0.000 0.248 34 I C 2.708 178.914 176.117 0.149 0.000 1.115 34 I CA 1.744 63.125 61.300 0.135 0.000 1.392 34 I CB -0.271 37.888 38.000 0.266 0.000 1.065 34 I HN 0.438 nan 8.210 nan 0.000 0.418 35 R N 1.308 121.915 120.500 0.179 0.000 2.081 35 R HA -0.154 4.186 4.340 0.000 0.000 0.235 35 R C 2.406 178.751 176.300 0.075 0.000 1.131 35 R CA 1.382 57.575 56.100 0.156 0.000 0.960 35 R CB -0.169 30.220 30.300 0.148 0.000 0.856 35 R HN 0.255 nan 8.270 nan 0.000 0.436 36 R N 0.402 120.932 120.500 0.050 0.000 2.081 36 R HA -0.092 4.248 4.340 0.000 0.000 0.235 36 R C 2.463 178.776 176.300 0.023 0.000 1.131 36 R CA 1.646 57.764 56.100 0.029 0.000 0.960 36 R CB -0.456 29.856 30.300 0.021 0.000 0.856 36 R HN 0.264 nan 8.270 nan 0.000 0.436 37 L N 0.200 121.438 121.223 0.024 0.000 2.042 37 L HA -0.208 4.132 4.340 0.000 0.000 0.210 37 L C 2.691 179.563 176.870 0.003 0.000 1.076 37 L CA 1.491 56.336 54.840 0.010 0.000 0.749 37 L CB -0.574 41.489 42.059 0.006 0.000 0.893 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 A N -0.554 122.274 122.820 0.012 0.000 1.930 38 A HA -0.136 4.184 4.320 0.000 0.000 0.217 38 A C 2.367 179.951 177.584 0.001 0.000 1.175 38 A CA 0.986 53.022 52.037 -0.001 0.000 0.627 38 A CB -0.316 18.683 19.000 -0.003 0.000 0.815 38 A HN 0.221 nan 8.150 nan 0.000 0.443 39 R N -0.338 120.169 120.500 0.011 0.000 2.083 39 R HA -0.136 4.204 4.340 0.000 0.000 0.237 39 R C 2.249 178.550 176.300 0.002 0.000 1.137 39 R CA 1.778 57.883 56.100 0.008 0.000 0.951 39 R CB -0.837 29.472 30.300 0.014 0.000 0.851 39 R HN 0.623 nan 8.270 nan 0.000 0.434 40 R N 0.262 120.763 120.500 0.002 0.000 2.105 40 R HA -0.088 4.252 4.340 0.000 0.000 0.239 40 R C 1.966 178.261 176.300 -0.009 0.000 1.135 40 R CA 1.763 57.861 56.100 -0.003 0.000 0.967 40 R CB -0.725 29.574 30.300 -0.003 0.000 0.861 40 R HN 0.342 nan 8.270 nan 0.000 0.442 41 G N -1.475 107.318 108.800 -0.012 0.000 2.882 41 G HA2 0.116 4.076 3.960 0.000 0.000 0.206 41 G HA3 0.116 4.076 3.960 0.000 0.000 0.206 41 G C 0.786 175.676 174.900 -0.016 0.000 1.155 41 G CA 0.339 45.428 45.100 -0.019 0.000 0.800 41 G HN 0.605 nan 8.290 nan 0.000 0.524 42 G N -1.293 107.501 108.800 -0.011 0.000 2.143 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 42 G C 0.194 175.088 174.900 -0.010 0.000 0.991 42 G CA 0.131 45.225 45.100 -0.009 0.000 0.689 42 G HN 0.683 nan 8.290 nan 0.000 0.522 43 V N 0.693 120.600 119.914 -0.011 0.000 2.461 43 V HA 0.357 4.477 4.120 0.000 0.000 0.275 43 V C 1.547 177.637 176.094 -0.006 0.000 1.047 43 V CA 0.700 62.992 62.300 -0.013 0.000 0.955 43 V CB 1.596 33.407 31.823 -0.020 0.000 0.988 43 V HN 0.402 nan 8.190 nan 0.000 0.471 44 K N 4.157 124.553 120.400 -0.007 0.000 2.211 44 K HA 0.175 4.495 4.320 0.000 0.000 0.201 44 K C 0.910 177.510 176.600 0.001 0.000 1.052 44 K CA 0.470 56.755 56.287 -0.002 0.000 0.973 44 K CB 0.394 32.892 32.500 -0.003 0.000 0.766 44 K HN 0.614 nan 8.250 nan 0.000 0.466 45 R N 0.246 120.743 120.500 -0.005 0.000 2.626 45 R HA 0.418 4.758 4.340 0.000 0.000 0.274 45 R C -1.753 174.536 176.300 -0.018 0.000 1.031 45 R CA -0.535 55.563 56.100 -0.003 0.000 0.898 45 R CB 1.391 31.690 30.300 -0.003 0.000 1.222 45 R HN 0.003 nan 8.270 nan 0.000 0.455 46 I N 2.260 122.820 120.570 -0.016 0.000 2.478 46 I HA 0.221 4.391 4.170 0.000 0.000 0.287 46 I C -0.067 176.006 176.117 -0.073 0.000 1.042 46 I CA -0.711 60.548 61.300 -0.067 0.000 1.067 46 I CB 2.096 40.054 38.000 -0.070 0.000 1.233 46 I HN 0.559 nan 8.210 nan 0.000 0.431 47 S N 3.780 119.414 115.700 -0.109 0.000 2.562 47 S HA 0.167 4.637 4.470 0.000 0.000 0.281 47 S C 1.492 176.010 174.600 -0.136 0.000 1.333 47 S CA 0.238 58.386 58.200 -0.088 0.000 1.052 47 S CB 1.234 64.386 63.200 -0.080 0.000 0.884 47 S HN 0.857 nan 8.310 nan 0.000 0.506 48 G N 3.520 112.320 108.800 -0.000 0.000 2.479 48 G HA2 -0.100 3.861 3.960 0.000 0.000 0.220 48 G HA3 -0.100 3.861 3.960 0.000 0.000 0.220 48 G C 1.137 176.076 174.900 0.065 0.000 1.115 48 G CA 0.709 45.883 45.100 0.123 0.000 0.757 48 G HN 0.746 nan 8.290 nan 0.000 0.560 49 L N 0.513 121.720 121.223 -0.027 0.000 2.376 49 L HA 0.080 4.420 4.340 0.000 0.000 0.219 49 L C 2.598 179.406 176.870 -0.103 0.000 1.133 49 L CA 0.333 55.153 54.840 -0.033 0.000 0.816 49 L CB -0.338 41.706 42.059 -0.026 0.000 0.933 49 L HN 0.403 nan 8.230 nan 0.000 0.449 50 I N -3.665 116.750 120.570 -0.259 0.000 2.676 50 I HA -0.207 3.964 4.170 0.000 0.000 0.259 50 I C 2.255 178.205 176.117 -0.279 0.000 1.194 50 I CA 1.299 62.423 61.300 -0.293 0.000 1.473 50 I CB -0.559 37.246 38.000 -0.325 0.000 1.096 50 I HN -0.018 nan 8.210 nan 0.000 0.443 51 Y N 1.590 121.889 120.300 -0.003 0.000 2.145 51 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 51 Y C 2.664 178.564 175.900 0.000 0.000 1.145 51 Y CA 1.584 59.682 58.100 -0.002 0.000 1.148 51 Y CB -0.917 37.543 38.460 -0.001 0.000 0.981 51 Y HN 0.165 nan 8.280 nan 0.000 0.507 52 E N 0.195 120.476 120.200 0.135 0.000 2.106 52 E HA -0.192 4.158 4.350 0.000 0.000 0.192 52 E C 2.106 178.729 176.600 0.039 0.000 0.984 52 E CA 1.114 57.559 56.400 0.076 0.000 0.806 52 E CB -0.187 29.549 29.700 0.060 0.000 0.750 52 E HN 0.460 nan 8.360 nan 0.000 0.458 53 E N 0.306 120.512 120.200 0.011 0.000 2.051 53 E HA -0.122 4.229 4.350 0.000 0.000 0.192 53 E C 1.967 178.567 176.600 -0.000 0.000 0.991 53 E CA 1.848 58.244 56.400 -0.006 0.000 0.799 53 E CB -0.290 29.389 29.700 -0.034 0.000 0.748 53 E HN 0.120 nan 8.360 nan 0.000 0.449 54 T N 0.402 114.954 114.554 -0.003 0.000 2.746 54 T HA -0.128 4.222 4.350 0.000 0.000 0.267 54 T C 1.838 176.555 174.700 0.029 0.000 1.039 54 T CA 1.416 63.519 62.100 0.005 0.000 1.142 54 T CB -0.227 68.647 68.868 0.011 0.000 0.866 54 T HN 0.167 nan 8.240 nan 0.000 0.444 55 R N 0.486 121.014 120.500 0.047 0.000 2.083 55 R HA -0.075 4.265 4.340 0.000 0.000 0.237 55 R C 2.912 179.238 176.300 0.043 0.000 1.137 55 R CA 1.482 57.611 56.100 0.049 0.000 0.951 55 R CB -0.857 29.475 30.300 0.054 0.000 0.851 55 R HN 0.461 nan 8.270 nan 0.000 0.434 56 G N 0.304 109.126 108.800 0.036 0.000 2.440 56 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 56 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 56 G C 1.461 176.386 174.900 0.041 0.000 1.154 56 G CA 0.846 45.966 45.100 0.034 0.000 0.767 56 G HN 0.155 nan 8.290 nan 0.000 0.552 57 V N 0.574 120.509 119.914 0.035 0.000 2.358 57 V HA -0.091 4.029 4.120 0.000 0.000 0.246 57 V C 2.652 178.790 176.094 0.073 0.000 1.047 57 V CA 1.549 63.874 62.300 0.042 0.000 1.035 57 V CB -0.319 31.511 31.823 0.010 0.000 0.658 57 V HN 0.358 nan 8.190 nan 0.000 0.452 58 L N 0.524 121.783 121.223 0.060 0.000 2.046 58 L HA -0.133 4.207 4.340 0.000 0.000 0.208 58 L C 2.378 179.332 176.870 0.140 0.000 1.077 58 L CA 2.204 57.100 54.840 0.093 0.000 0.747 58 L CB -0.727 41.367 42.059 0.059 0.000 0.896 58 L HN 0.217 nan 8.230 nan 0.000 0.432 59 K N -0.798 119.657 120.400 0.092 0.000 2.063 59 K HA -0.129 4.191 4.320 0.000 0.000 0.208 59 K C 1.847 178.494 176.600 0.079 0.000 1.048 59 K CA 2.020 58.352 56.287 0.076 0.000 0.928 59 K CB -0.512 32.018 32.500 0.050 0.000 0.713 59 K HN 0.277 nan 8.250 nan 0.000 0.442 60 V N 0.736 120.701 119.914 0.086 0.000 2.261 60 V HA -0.218 3.902 4.120 0.000 0.000 0.246 60 V C 2.062 178.213 176.094 0.095 0.000 1.047 60 V CA 2.053 64.398 62.300 0.076 0.000 1.015 60 V CB -0.708 31.159 31.823 0.074 0.000 0.642 60 V HN 0.345 nan 8.190 nan 0.000 0.446 61 F N 0.345 120.297 119.950 0.003 0.000 2.065 61 F HA -0.249 4.278 4.527 0.000 0.000 0.298 61 F C 2.155 177.957 175.800 0.003 0.000 1.112 61 F CA 1.908 59.909 58.000 0.002 0.000 1.212 61 F CB -0.376 38.625 39.000 0.001 0.000 0.975 61 F HN -0.001 nan 8.300 nan 0.000 0.476 62 L N -0.030 121.247 121.223 0.089 0.000 2.046 62 L HA -0.231 4.109 4.340 0.000 0.000 0.208 62 L C 2.456 179.277 176.870 -0.082 0.000 1.077 62 L CA 1.850 56.680 54.840 -0.016 0.000 0.747 62 L CB -0.700 41.416 42.059 0.094 0.000 0.896 62 L HN 0.240 nan 8.230 nan 0.000 0.432 63 E N -0.259 119.918 120.200 -0.039 0.000 2.077 63 E HA -0.216 4.134 4.350 0.000 0.000 0.193 63 E C 1.918 178.470 176.600 -0.080 0.000 0.989 63 E CA 1.216 57.590 56.400 -0.043 0.000 0.800 63 E CB -0.043 29.647 29.700 -0.017 0.000 0.746 63 E HN 0.458 nan 8.360 nan 0.000 0.452 64 N N 0.279 118.909 118.700 -0.116 0.000 2.084 64 N HA -0.128 4.612 4.740 0.000 0.000 0.190 64 N C 1.961 177.365 175.510 -0.176 0.000 1.030 64 N CA 0.972 53.941 53.050 -0.135 0.000 0.849 64 N CB -0.486 37.917 38.487 -0.140 0.000 1.012 64 N HN 0.001 nan 8.380 nan 0.000 0.423 65 V N 1.675 121.406 119.914 -0.304 0.000 2.261 65 V HA -0.176 3.944 4.120 0.000 0.000 0.246 65 V C 2.272 178.289 176.094 -0.128 0.000 1.047 65 V CA 1.314 63.452 62.300 -0.270 0.000 1.015 65 V CB -0.487 31.071 31.823 -0.441 0.000 0.642 65 V HN 0.212 nan 8.190 nan 0.000 0.446 66 I N -0.422 120.083 120.570 -0.109 0.000 2.286 66 I HA -0.234 3.936 4.170 0.000 0.000 0.248 66 I C 2.754 178.851 176.117 -0.033 0.000 1.115 66 I CA 1.589 62.858 61.300 -0.052 0.000 1.392 66 I CB -0.425 37.552 38.000 -0.038 0.000 1.065 66 I HN 0.216 nan 8.210 nan 0.000 0.418 67 R N 0.991 121.463 120.500 -0.047 0.000 2.083 67 R HA -0.210 4.130 4.340 0.000 0.000 0.237 67 R C 1.782 178.059 176.300 -0.039 0.000 1.137 67 R CA 2.124 58.200 56.100 -0.040 0.000 0.951 67 R CB -0.205 30.067 30.300 -0.046 0.000 0.851 67 R HN 0.312 nan 8.270 nan 0.000 0.434 68 D N 0.230 120.608 120.400 -0.037 0.000 2.144 68 D HA -0.097 4.543 4.640 0.000 0.000 0.200 68 D C 1.768 178.116 176.300 0.080 0.000 0.978 68 D CA 1.334 55.320 54.000 -0.023 0.000 0.833 68 D CB -0.301 40.505 40.800 0.010 0.000 0.961 68 D HN 0.372 nan 8.370 nan 0.000 0.470 69 A N 1.080 123.965 122.820 0.109 0.000 1.883 69 A HA -0.188 4.132 4.320 0.000 0.000 0.217 69 A C 2.506 180.164 177.584 0.123 0.000 1.186 69 A CA 2.469 54.600 52.037 0.157 0.000 0.624 69 A CB -1.013 18.024 19.000 0.061 0.000 0.822 69 A HN 0.246 nan 8.150 nan 0.000 0.444 70 V N -2.748 117.195 119.914 0.049 0.000 2.515 70 V HA -0.155 3.965 4.120 0.000 0.000 0.250 70 V C 2.121 178.227 176.094 0.020 0.000 1.058 70 V CA 2.695 65.013 62.300 0.030 0.000 1.064 70 V CB -1.762 30.066 31.823 0.008 0.000 0.675 70 V HN 0.430 nan 8.190 nan 0.000 0.461 71 T N -0.009 114.530 114.554 -0.024 0.000 2.708 71 T HA -0.148 4.202 4.350 0.000 0.000 0.266 71 T C 1.712 176.364 174.700 -0.081 0.000 1.037 71 T CA 2.466 64.512 62.100 -0.091 0.000 1.146 71 T CB -0.503 68.250 68.868 -0.191 0.000 0.865 71 T HN 0.609 nan 8.240 nan 0.000 0.435 72 Y N 1.947 122.254 120.300 0.012 0.000 2.128 72 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 72 Y C 3.018 178.931 175.900 0.022 0.000 1.154 72 Y CA 1.314 59.417 58.100 0.006 0.000 1.149 72 Y CB -1.339 37.099 38.460 -0.037 0.000 0.976 72 Y HN 0.193 nan 8.280 nan 0.000 0.505 73 T N -0.205 114.443 114.554 0.156 0.000 2.622 73 T HA -0.217 4.133 4.350 0.000 0.000 0.266 73 T C 1.670 176.403 174.700 0.056 0.000 1.047 73 T CA 1.838 63.986 62.100 0.079 0.000 1.159 73 T CB -0.397 68.501 68.868 0.050 0.000 0.863 73 T HN 0.419 nan 8.240 nan 0.000 0.422 74 E N 0.004 120.231 120.200 0.046 0.000 2.118 74 E HA -0.218 4.133 4.350 0.000 0.000 0.195 74 E C 2.113 178.732 176.600 0.032 0.000 0.992 74 E CA 1.270 57.685 56.400 0.025 0.000 0.804 74 E CB -0.259 29.450 29.700 0.014 0.000 0.741 74 E HN 0.612 nan 8.360 nan 0.000 0.458 75 H N 0.746 119.807 119.070 -0.016 0.000 2.319 75 H HA -0.062 4.494 4.556 0.000 0.000 0.299 75 H C 1.730 177.058 175.328 0.000 0.000 1.092 75 H CA 1.859 57.899 56.048 -0.013 0.000 1.302 75 H CB -0.098 29.655 29.762 -0.015 0.000 1.373 75 H HN 0.135 nan 8.280 nan 0.000 0.497 76 A N 0.139 122.958 122.820 -0.002 0.000 2.239 76 A HA 0.026 4.346 4.320 0.000 0.000 0.209 76 A C 0.900 178.444 177.584 -0.067 0.000 1.171 76 A CA 0.699 52.709 52.037 -0.044 0.000 0.768 76 A CB -0.455 18.560 19.000 0.026 0.000 0.790 76 A HN 0.605 nan 8.150 nan 0.000 0.478 77 K N -1.042 119.315 120.400 -0.071 0.000 3.035 77 K HA -0.190 4.130 4.320 0.000 0.000 0.262 77 K C -0.028 176.554 176.600 -0.029 0.000 1.024 77 K CA 0.871 57.126 56.287 -0.053 0.000 0.748 77 K CB -1.101 31.358 32.500 -0.068 0.000 1.247 77 K HN 0.660 nan 8.250 nan 0.000 0.482 78 R N -0.040 120.452 120.500 -0.015 0.000 2.691 78 R HA 0.304 4.645 4.340 0.000 0.000 0.259 78 R C 0.829 177.127 176.300 -0.003 0.000 1.048 78 R CA -0.626 55.469 56.100 -0.008 0.000 1.086 78 R CB 0.663 30.961 30.300 -0.003 0.000 1.166 78 R HN 0.027 nan 8.270 nan 0.000 0.526 79 K N -0.389 120.010 120.400 -0.002 0.000 2.380 79 K HA 0.144 4.464 4.320 0.000 0.000 0.198 79 K C -0.354 176.248 176.600 0.003 0.000 1.070 79 K CA 0.299 56.586 56.287 0.000 0.000 1.040 79 K CB 1.269 33.768 32.500 -0.002 0.000 0.903 79 K HN 0.374 nan 8.250 nan 0.000 0.549 80 T N 1.798 116.354 114.554 0.003 0.000 2.743 80 T HA 0.252 4.602 4.350 0.000 0.000 0.292 80 T C -0.244 174.460 174.700 0.007 0.000 0.972 80 T CA -0.561 61.542 62.100 0.005 0.000 0.967 80 T CB 1.658 70.528 68.868 0.005 0.000 0.926 80 T HN -0.230 nan 8.240 nan 0.000 0.459 81 V N 5.344 125.263 119.914 0.008 0.000 2.479 81 V HA 0.252 4.372 4.120 0.000 0.000 0.281 81 V C 1.215 177.311 176.094 0.004 0.000 1.031 81 V CA -0.474 61.831 62.300 0.009 0.000 1.038 81 V CB 0.141 31.970 31.823 0.009 0.000 0.981 81 V HN 1.064 nan 8.190 nan 0.000 0.478 82 T N 2.382 116.935 114.554 -0.001 0.000 2.927 82 T HA 0.601 4.951 4.350 0.000 0.000 0.281 82 T C 1.367 176.063 174.700 -0.006 0.000 0.998 82 T CA -0.087 62.013 62.100 -0.000 0.000 1.019 82 T CB 1.792 70.655 68.868 -0.008 0.000 1.061 82 T HN 0.695 nan 8.240 nan 0.000 0.518 83 A N 1.496 124.327 122.820 0.017 0.000 1.903 83 A HA -0.147 4.173 4.320 0.000 0.000 0.219 83 A C 2.240 179.831 177.584 0.012 0.000 1.191 83 A CA 2.301 54.344 52.037 0.010 0.000 0.638 83 A CB -1.061 18.033 19.000 0.157 0.000 0.823 83 A HN 0.841 nan 8.150 nan 0.000 0.451 84 M N -0.106 119.510 119.600 0.027 0.000 2.175 84 M HA -0.100 4.380 4.480 0.000 0.000 0.264 84 M C 1.179 177.448 176.300 -0.052 0.000 1.063 84 M CA 1.777 57.093 55.300 0.026 0.000 1.119 84 M CB -0.606 31.986 32.600 -0.013 0.000 1.377 84 M HN 0.403 nan 8.290 nan 0.000 0.415 85 D N -0.713 119.627 120.400 -0.101 0.000 2.133 85 D HA -0.161 4.479 4.640 0.000 0.000 0.195 85 D C 2.099 178.390 176.300 -0.014 0.000 0.997 85 D CA 1.577 55.520 54.000 -0.094 0.000 0.840 85 D CB -0.467 40.331 40.800 -0.003 0.000 0.947 85 D HN 0.268 nan 8.370 nan 0.000 0.452 86 V N 0.635 120.540 119.914 -0.016 0.000 2.307 86 V HA -0.188 3.932 4.120 0.000 0.000 0.245 86 V C 2.706 178.794 176.094 -0.009 0.000 1.045 86 V CA 0.954 63.237 62.300 -0.028 0.000 1.024 86 V CB -0.495 31.268 31.823 -0.100 0.000 0.651 86 V HN 0.049 nan 8.190 nan 0.000 0.449 87 V N -1.070 118.851 119.914 0.012 0.000 2.332 87 V HA -0.298 3.822 4.120 0.000 0.000 0.248 87 V C 2.233 178.350 176.094 0.038 0.000 1.055 87 V CA 2.153 64.481 62.300 0.048 0.000 1.038 87 V CB -0.787 31.101 31.823 0.109 0.000 0.651 87 V HN 0.505 nan 8.190 nan 0.000 0.450 88 Y N 0.582 120.764 120.300 -0.196 0.000 2.114 88 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 88 Y C 2.548 178.383 175.900 -0.109 0.000 1.143 88 Y CA 1.307 59.211 58.100 -0.328 0.000 1.135 88 Y CB -1.144 36.749 38.460 -0.945 0.000 0.980 88 Y HN 0.175 nan 8.280 nan 0.000 0.499 89 A N 0.140 123.064 122.820 0.173 0.000 1.903 89 A HA -0.238 4.082 4.320 0.000 0.000 0.219 89 A C 2.311 179.941 177.584 0.077 0.000 1.191 89 A CA 2.118 54.289 52.037 0.222 0.000 0.638 89 A CB -1.272 17.809 19.000 0.135 0.000 0.823 89 A HN 0.491 nan 8.150 nan 0.000 0.451 90 L N -1.055 120.184 121.223 0.026 0.000 2.083 90 L HA -0.186 4.154 4.340 0.000 0.000 0.209 90 L C 2.608 179.488 176.870 0.017 0.000 1.083 90 L CA 1.368 56.213 54.840 0.008 0.000 0.752 90 L CB -0.417 41.657 42.059 0.025 0.000 0.899 90 L HN 0.238 nan 8.230 nan 0.000 0.433 91 K N 0.239 120.638 120.400 -0.002 0.000 2.160 91 K HA -0.219 4.101 4.320 0.000 0.000 0.206 91 K C 2.250 178.854 176.600 0.007 0.000 1.047 91 K CA 1.355 57.627 56.287 -0.024 0.000 0.930 91 K CB -0.175 32.258 32.500 -0.112 0.000 0.720 91 K HN 0.075 nan 8.250 nan 0.000 0.450 92 R N 1.014 121.539 120.500 0.043 0.000 2.115 92 R HA -0.019 4.321 4.340 0.000 0.000 0.230 92 R C 1.803 178.116 176.300 0.022 0.000 1.111 92 R CA 1.117 57.246 56.100 0.049 0.000 0.976 92 R CB -0.029 30.327 30.300 0.092 0.000 0.870 92 R HN 0.217 nan 8.270 nan 0.000 0.445 93 Q N -0.593 119.215 119.800 0.013 0.000 2.466 93 Q HA 0.139 4.479 4.340 0.000 0.000 0.210 93 Q C 0.592 176.615 176.000 0.038 0.000 0.961 93 Q CA 0.786 56.601 55.803 0.020 0.000 0.953 93 Q CB 0.507 29.255 28.738 0.017 0.000 1.011 93 Q HN 0.525 nan 8.270 nan 0.000 0.516 94 G N 2.115 110.930 108.800 0.025 0.000 2.179 94 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 94 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 94 G C -0.128 174.786 174.900 0.024 0.000 1.010 94 G CA 0.253 45.364 45.100 0.020 0.000 0.736 94 G HN 0.308 nan 8.290 nan 0.000 0.513 95 R N -0.068 120.454 120.500 0.036 0.000 2.387 95 R HA 0.556 4.896 4.340 0.000 0.000 0.314 95 R C -0.642 175.669 176.300 0.019 0.000 0.958 95 R CA -0.529 55.593 56.100 0.037 0.000 0.846 95 R CB 1.489 31.845 30.300 0.092 0.000 1.147 95 R HN 0.105 nan 8.270 nan 0.000 0.447 96 T N 3.979 118.529 114.554 -0.008 0.000 2.743 96 T HA 0.229 4.579 4.350 0.000 0.000 0.292 96 T C -0.729 173.973 174.700 0.003 0.000 0.972 96 T CA -0.495 61.608 62.100 0.006 0.000 0.967 96 T CB 0.635 69.500 68.868 -0.004 0.000 0.926 96 T HN 0.156 nan 8.240 nan 0.000 0.459 97 L N 5.535 126.817 121.223 0.099 0.000 2.264 97 L HA 0.501 4.841 4.340 0.000 0.000 0.289 97 L C -1.311 175.781 176.870 0.370 0.000 1.044 97 L CA -0.554 54.382 54.840 0.160 0.000 0.807 97 L CB 0.141 42.284 42.059 0.141 0.000 1.192 97 L HN 0.455 nan 8.230 nan 0.000 0.425 98 Y N 3.756 124.133 120.300 0.128 0.000 2.334 98 Y HA 0.614 5.164 4.550 0.000 0.000 0.328 98 Y C 1.265 177.245 175.900 0.133 0.000 1.130 98 Y CA -1.106 57.059 58.100 0.109 0.000 1.163 98 Y CB 1.751 40.243 38.460 0.054 0.000 1.207 98 Y HN 0.733 nan 8.280 nan 0.000 0.471 99 G N 1.163 110.078 108.800 0.191 0.000 2.192 99 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 99 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 99 G C 0.098 174.824 174.900 -0.291 0.000 0.999 99 G CA -0.314 44.743 45.100 -0.071 0.000 0.659 99 G HN 0.504 nan 8.290 nan 0.000 0.503 100 F N 1.089 121.070 119.950 0.052 0.000 2.688 100 F HA 0.399 4.926 4.527 0.000 0.000 0.310 100 F C 2.128 177.946 175.800 0.030 0.000 1.098 100 F CA 0.419 58.444 58.000 0.041 0.000 1.228 100 F CB 0.974 40.005 39.000 0.052 0.000 1.042 100 F HN 0.171 nan 8.300 nan 0.000 0.557 101 G N 0.440 109.318 108.800 0.131 0.000 2.882 101 G HA2 0.178 4.138 3.960 0.000 0.000 0.206 101 G HA3 0.178 4.138 3.960 0.000 0.000 0.206 101 G C 0.998 175.923 174.900 0.042 0.000 1.155 101 G CA 0.437 45.585 45.100 0.080 0.000 0.800 101 G HN 0.393 nan 8.290 nan 0.000 0.524 102 G N 0.000 108.816 108.800 0.027 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 45.103 45.100 0.005 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925