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 1pbj_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVEDVXVTDV DTIDITASLE DVLRNYVENA KGSSVVVKEG VRVGIVTTWD DATA SEQUENCE VLEAIAEGDD LAEVKVWEVX ERDLVTISPR ATIKEAAEKX VKNVVWRLLV DATA SEQUENCE EEDDEIIGVI SATDILRAK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.286 176.300 -0.023 0.000 0.893 2 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 V N 1.759 121.658 119.914 -0.025 0.000 2.324 3 V HA -0.325 3.794 4.120 -0.001 0.000 0.250 3 V C 2.130 178.211 176.094 -0.021 0.000 1.060 3 V CA 2.601 64.885 62.300 -0.027 0.000 1.042 3 V CB -0.727 31.079 31.823 -0.027 0.000 0.650 3 V HN 0.849 nan 8.190 nan 0.000 0.450 4 E N -0.092 120.099 120.200 -0.016 0.000 2.265 4 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 4 E C 1.369 177.963 176.600 -0.011 0.000 0.996 4 E CA 1.538 57.932 56.400 -0.011 0.000 0.832 4 E CB -0.371 29.323 29.700 -0.009 0.000 0.756 4 E HN 0.609 nan 8.360 nan 0.000 0.491 5 D N 1.292 121.684 120.400 -0.013 0.000 2.277 5 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 5 D C 1.205 177.498 176.300 -0.012 0.000 0.962 5 D CA 0.951 54.944 54.000 -0.012 0.000 0.865 5 D CB 0.434 41.227 40.800 -0.013 0.000 0.939 5 D HN 0.256 nan 8.370 nan 0.000 0.510 9 T N -1.632 112.930 114.554 0.012 0.000 3.037 9 T HA 0.060 4.409 4.350 -0.001 0.000 0.251 9 T C 0.629 175.338 174.700 0.016 0.000 1.079 9 T CA 0.764 62.871 62.100 0.012 0.000 1.067 9 T CB 0.088 68.962 68.868 0.009 0.000 0.948 9 T HN 0.562 nan 8.240 nan 0.000 0.496 10 D N 3.525 123.936 120.400 0.018 0.000 2.551 10 D HA 0.207 4.846 4.640 -0.001 0.000 0.223 10 D C 0.326 176.641 176.300 0.025 0.000 1.144 10 D CA -0.433 53.579 54.000 0.020 0.000 1.025 10 D CB 0.006 40.817 40.800 0.019 0.000 1.085 10 D HN 0.407 nan 8.370 nan 0.000 0.506 11 V N 0.294 120.223 119.914 0.025 0.000 2.644 11 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 11 V C 0.257 176.370 176.094 0.032 0.000 1.053 11 V CA -0.863 61.455 62.300 0.031 0.000 0.987 11 V CB 1.612 33.452 31.823 0.030 0.000 1.006 11 V HN 0.118 nan 8.190 nan 0.000 0.472 12 D N 3.059 123.482 120.400 0.038 0.000 2.304 12 D HA 0.473 5.112 4.640 -0.001 0.000 0.250 12 D C 0.422 176.745 176.300 0.039 0.000 1.107 12 D CA 0.298 54.321 54.000 0.039 0.000 0.885 12 D CB 1.795 42.623 40.800 0.047 0.000 1.192 12 D HN 1.011 nan 8.370 nan 0.000 0.436 13 T N -1.020 113.556 114.554 0.036 0.000 2.924 13 T HA 0.771 5.120 4.350 -0.001 0.000 0.291 13 T C -0.114 174.609 174.700 0.037 0.000 1.045 13 T CA -0.898 61.224 62.100 0.036 0.000 1.015 13 T CB 1.801 70.688 68.868 0.032 0.000 1.103 13 T HN 0.358 nan 8.240 nan 0.000 0.496 14 I N 0.667 121.262 120.570 0.040 0.000 2.722 14 I HA 0.418 4.587 4.170 -0.001 0.000 0.295 14 I C -1.359 174.787 176.117 0.048 0.000 1.161 14 I CA -0.823 60.502 61.300 0.041 0.000 1.032 14 I CB 2.318 40.342 38.000 0.041 0.000 1.244 14 I HN 0.862 nan 8.210 nan 0.000 0.421 15 D N 4.443 124.873 120.400 0.048 0.000 2.372 15 D HA 0.093 4.732 4.640 -0.001 0.000 0.243 15 D C 1.127 177.476 176.300 0.082 0.000 1.121 15 D CA 0.282 54.316 54.000 0.057 0.000 0.898 15 D CB 1.189 42.020 40.800 0.051 0.000 1.202 15 D HN 0.537 nan 8.370 nan 0.000 0.428 16 I N 1.776 122.406 120.570 0.099 0.000 2.567 16 I HA -0.228 3.941 4.170 -0.001 0.000 0.257 16 I C 1.616 177.881 176.117 0.246 0.000 1.184 16 I CA 1.420 62.819 61.300 0.165 0.000 1.451 16 I CB -0.049 38.033 38.000 0.137 0.000 1.089 16 I HN 0.599 nan 8.210 nan 0.000 0.441 17 T N -1.422 113.234 114.554 0.169 0.000 3.129 17 T HA 0.361 4.710 4.350 -0.001 0.000 0.251 17 T C 0.881 175.653 174.700 0.120 0.000 1.117 17 T CA 0.178 62.387 62.100 0.181 0.000 1.034 17 T CB -0.301 68.638 68.868 0.119 0.000 0.968 17 T HN 0.275 nan 8.240 nan 0.000 0.526 18 A N 1.984 124.855 122.820 0.086 0.000 2.366 18 A HA 0.625 4.944 4.320 -0.001 0.000 0.250 18 A C 0.774 178.362 177.584 0.008 0.000 1.099 18 A CA -0.203 51.860 52.037 0.043 0.000 0.794 18 A CB 0.235 19.256 19.000 0.036 0.000 1.056 18 A HN 0.732 nan 8.150 nan 0.000 0.499 19 S N -0.605 115.088 115.700 -0.012 0.000 2.726 19 S HA 0.554 5.023 4.470 -0.001 0.000 0.308 19 S C 0.707 175.279 174.600 -0.046 0.000 1.115 19 S CA -0.682 57.490 58.200 -0.048 0.000 0.965 19 S CB 0.793 63.968 63.200 -0.042 0.000 1.145 19 S HN 0.543 nan 8.310 nan 0.000 0.532 20 L N 0.535 121.717 121.223 -0.068 0.000 2.275 20 L HA -0.012 4.327 4.340 -0.001 0.000 0.215 20 L C 2.778 179.625 176.870 -0.039 0.000 1.119 20 L CA 1.355 56.159 54.840 -0.059 0.000 0.790 20 L CB -0.471 41.539 42.059 -0.082 0.000 0.919 20 L HN 0.904 nan 8.230 nan 0.000 0.443 21 E N 0.361 120.541 120.200 -0.033 0.000 2.106 21 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 21 E C 1.418 178.016 176.600 -0.003 0.000 0.984 21 E CA 1.225 57.614 56.400 -0.018 0.000 0.806 21 E CB 0.198 29.888 29.700 -0.018 0.000 0.750 21 E HN 0.467 nan 8.360 nan 0.000 0.458 22 D N 0.129 120.528 120.400 -0.002 0.000 2.117 22 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 22 D C 2.097 178.409 176.300 0.020 0.000 0.982 22 D CA 0.877 54.883 54.000 0.011 0.000 0.828 22 D CB -0.090 40.717 40.800 0.012 0.000 0.967 22 D HN 0.125 nan 8.370 nan 0.000 0.464 23 V N 1.449 121.370 119.914 0.011 0.000 2.343 23 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 23 V C 2.493 178.612 176.094 0.041 0.000 1.051 23 V CA 1.013 63.325 62.300 0.019 0.000 1.036 23 V CB -0.454 31.365 31.823 -0.006 0.000 0.654 23 V HN 0.119 nan 8.190 nan 0.000 0.451 24 L N 0.470 121.711 121.223 0.029 0.000 2.017 24 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 24 L C 2.554 179.482 176.870 0.097 0.000 1.073 24 L CA 2.142 57.019 54.840 0.062 0.000 0.745 24 L CB -0.780 41.295 42.059 0.025 0.000 0.894 24 L HN 0.195 nan 8.230 nan 0.000 0.432 25 R N -0.710 119.823 120.500 0.055 0.000 2.096 25 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 25 R C 1.997 178.329 176.300 0.054 0.000 1.127 25 R CA 1.519 57.645 56.100 0.043 0.000 0.968 25 R CB -0.223 30.091 30.300 0.023 0.000 0.861 25 R HN 0.480 nan 8.270 nan 0.000 0.440 26 N N -0.112 118.629 118.700 0.069 0.000 2.223 26 N HA -0.211 4.529 4.740 -0.001 0.000 0.185 26 N C 1.391 176.973 175.510 0.121 0.000 1.016 26 N CA 1.124 54.219 53.050 0.075 0.000 0.863 26 N CB -0.456 38.074 38.487 0.072 0.000 0.983 26 N HN 0.316 nan 8.380 nan 0.000 0.429 27 Y N 1.537 121.835 120.300 -0.002 0.000 2.153 27 Y HA -0.065 4.484 4.550 -0.001 0.000 0.289 27 Y C 2.198 178.093 175.900 -0.008 0.000 1.127 27 Y CA 0.985 59.082 58.100 -0.005 0.000 1.131 27 Y CB -0.477 37.977 38.460 -0.010 0.000 0.995 27 Y HN -0.201 nan 8.280 nan 0.000 0.505 28 V N 0.618 120.509 119.914 -0.038 0.000 2.427 28 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 28 V C 2.017 178.034 176.094 -0.129 0.000 1.051 28 V CA 2.354 64.559 62.300 -0.158 0.000 1.048 28 V CB -0.500 31.298 31.823 -0.041 0.000 0.666 28 V HN 0.420 nan 8.190 nan 0.000 0.456 29 E N 0.007 120.171 120.200 -0.059 0.000 2.190 29 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 29 E C 1.154 177.727 176.600 -0.045 0.000 0.978 29 E CA 1.052 57.425 56.400 -0.045 0.000 0.839 29 E CB -0.004 29.686 29.700 -0.017 0.000 0.787 29 E HN 0.705 nan 8.360 nan 0.000 0.473 30 N N -0.624 118.056 118.700 -0.033 0.000 2.170 30 N HA 0.261 5.000 4.740 -0.001 0.000 0.222 30 N C -0.136 175.364 175.510 -0.016 0.000 1.218 30 N CA 0.439 53.480 53.050 -0.016 0.000 0.889 30 N CB 1.679 40.173 38.487 0.011 0.000 1.083 30 N HN 0.020 nan 8.380 nan 0.000 0.520 31 A N 0.879 123.660 122.820 -0.066 0.000 2.860 31 A HA -0.265 4.054 4.320 -0.001 0.000 0.267 31 A C -0.165 177.484 177.584 0.109 0.000 1.421 31 A CA 1.000 52.999 52.037 -0.064 0.000 0.831 31 A CB -2.009 16.955 19.000 -0.060 0.000 1.041 31 A HN 0.312 nan 8.150 nan 0.000 0.623 32 K N -0.654 119.844 120.400 0.163 0.000 2.276 32 K HA 0.420 4.739 4.320 -0.001 0.000 0.285 32 K C 1.440 178.203 176.600 0.272 0.000 1.062 32 K CA 0.301 56.694 56.287 0.176 0.000 0.918 32 K CB 0.979 33.549 32.500 0.117 0.000 1.055 32 K HN 0.489 nan 8.250 nan 0.000 0.477 33 G N 1.220 110.136 108.800 0.192 0.000 2.777 33 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.211 33 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.211 33 G C 0.125 175.032 174.900 0.012 0.000 1.149 33 G CA 0.201 45.334 45.100 0.055 0.000 0.785 33 G HN 0.615 nan 8.290 nan 0.000 0.536 34 S N -1.884 113.852 115.700 0.060 0.000 2.611 34 S HA 0.724 5.193 4.470 -0.001 0.000 0.268 34 S C -1.219 173.416 174.600 0.059 0.000 1.156 34 S CA -0.590 57.642 58.200 0.053 0.000 0.817 34 S CB 1.942 65.184 63.200 0.071 0.000 1.122 34 S HN 0.116 nan 8.310 nan 0.000 0.466 35 S N 0.188 115.919 115.700 0.051 0.000 2.541 35 S HA 0.613 5.082 4.470 -0.001 0.000 0.271 35 S C -1.070 173.558 174.600 0.047 0.000 1.133 35 S CA -0.688 57.541 58.200 0.049 0.000 0.876 35 S CB 1.735 64.962 63.200 0.045 0.000 1.105 35 S HN 0.831 nan 8.310 nan 0.000 0.470 36 V N 2.934 122.875 119.914 0.045 0.000 2.488 36 V HA 0.250 4.370 4.120 -0.001 0.000 0.277 36 V C 0.056 176.177 176.094 0.045 0.000 1.046 36 V CA -0.421 61.905 62.300 0.043 0.000 0.986 36 V CB 1.162 33.007 31.823 0.037 0.000 0.989 36 V HN 0.694 nan 8.190 nan 0.000 0.475 37 V N 6.427 126.371 119.914 0.050 0.000 2.614 37 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 37 V C 0.158 176.284 176.094 0.052 0.000 1.049 37 V CA -0.137 62.198 62.300 0.058 0.000 1.038 37 V CB 1.472 33.341 31.823 0.076 0.000 0.980 37 V HN 0.596 nan 8.190 nan 0.000 0.481 38 V N 4.590 124.534 119.914 0.051 0.000 2.604 38 V HA 0.568 4.687 4.120 -0.001 0.000 0.305 38 V C -0.248 175.871 176.094 0.041 0.000 1.043 38 V CA -0.908 61.416 62.300 0.040 0.000 0.888 38 V CB 2.053 33.895 31.823 0.033 0.000 0.995 38 V HN 0.802 nan 8.190 nan 0.000 0.429 39 K N 3.725 124.144 120.400 0.031 0.000 2.483 39 K HA 0.432 4.751 4.320 -0.001 0.000 0.256 39 K C 0.011 176.618 176.600 0.011 0.000 0.961 39 K CA -0.320 55.980 56.287 0.021 0.000 0.873 39 K CB 0.523 33.030 32.500 0.011 0.000 1.107 39 K HN 0.597 nan 8.250 nan 0.000 0.432 40 E N 3.166 123.372 120.200 0.010 0.000 2.228 40 E HA -0.241 4.108 4.350 -0.001 0.000 0.213 40 E C 0.540 177.145 176.600 0.008 0.000 1.282 40 E CA 1.367 57.771 56.400 0.006 0.000 0.707 40 E CB -1.791 27.908 29.700 -0.001 0.000 1.150 40 E HN 1.122 nan 8.360 nan 0.000 0.362 41 G N -1.932 106.875 108.800 0.012 0.000 2.184 41 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.264 41 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.264 41 G C 0.350 175.257 174.900 0.013 0.000 0.975 41 G CA 0.324 45.432 45.100 0.012 0.000 0.642 41 G HN 0.428 nan 8.290 nan 0.000 0.536 42 V N 1.003 120.925 119.914 0.013 0.000 2.459 42 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 42 V C 0.806 176.911 176.094 0.019 0.000 1.029 42 V CA -0.996 61.312 62.300 0.013 0.000 0.874 42 V CB 1.598 33.426 31.823 0.009 0.000 0.985 42 V HN 0.358 nan 8.190 nan 0.000 0.438 43 R N 2.662 123.174 120.500 0.020 0.000 2.347 43 R HA 0.297 4.637 4.340 -0.001 0.000 0.304 43 R C 0.653 176.969 176.300 0.026 0.000 1.072 43 R CA -0.064 56.051 56.100 0.025 0.000 0.980 43 R CB 0.904 31.218 30.300 0.023 0.000 0.986 43 R HN 0.751 nan 8.270 nan 0.000 0.448 44 V N -0.765 119.169 119.914 0.034 0.000 3.432 44 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 44 V C 0.562 176.683 176.094 0.044 0.000 1.464 44 V CA 0.443 62.765 62.300 0.036 0.000 1.046 44 V CB 0.598 32.444 31.823 0.039 0.000 0.887 44 V HN 0.849 nan 8.190 nan 0.000 0.441 45 G N -0.293 108.535 108.800 0.047 0.000 2.321 45 G HA2 0.523 4.482 3.960 -0.001 0.000 0.296 45 G HA3 0.523 4.482 3.960 -0.001 0.000 0.296 45 G C -2.141 172.789 174.900 0.049 0.000 1.287 45 G CA -0.113 45.017 45.100 0.050 0.000 0.846 45 G HN 0.327 nan 8.290 nan 0.000 0.508 46 I N -0.286 120.315 120.570 0.051 0.000 2.647 46 I HA 0.773 4.942 4.170 -0.001 0.000 0.295 46 I C -1.073 175.075 176.117 0.052 0.000 1.078 46 I CA -1.258 60.072 61.300 0.050 0.000 1.048 46 I CB 2.074 40.104 38.000 0.049 0.000 1.239 46 I HN 0.588 nan 8.210 nan 0.000 0.421 47 V N 6.274 126.218 119.914 0.048 0.000 2.735 47 V HA 0.784 4.903 4.120 -0.001 0.000 0.310 47 V C -0.422 175.696 176.094 0.040 0.000 1.061 47 V CA 0.166 62.490 62.300 0.040 0.000 0.913 47 V CB 2.316 34.154 31.823 0.025 0.000 1.005 47 V HN 0.924 nan 8.190 nan 0.000 0.428 48 T N 0.628 115.206 114.554 0.040 0.000 2.838 48 T HA 0.351 4.700 4.350 -0.001 0.000 0.292 48 T C 1.005 175.697 174.700 -0.014 0.000 1.113 48 T CA 0.215 62.335 62.100 0.033 0.000 1.008 48 T CB 1.397 70.318 68.868 0.087 0.000 1.259 48 T HN 0.942 nan 8.240 nan 0.000 0.520 49 T N -1.977 112.524 114.554 -0.089 0.000 2.929 49 T HA -0.097 4.252 4.350 -0.001 0.000 0.271 49 T C 1.452 176.088 174.700 -0.106 0.000 1.085 49 T CA 0.549 62.528 62.100 -0.202 0.000 1.125 49 T CB -0.573 67.982 68.868 -0.521 0.000 0.874 49 T HN 0.671 nan 8.240 nan 0.000 0.494 50 W N 2.489 123.700 121.300 -0.148 0.000 2.388 50 W HA -0.112 4.548 4.660 -0.001 0.000 0.294 50 W C 1.075 177.547 176.519 -0.078 0.000 1.212 50 W CA 1.205 58.488 57.345 -0.102 0.000 1.271 50 W CB -0.147 29.275 29.460 -0.064 0.000 1.126 50 W HN 0.294 nan 8.180 nan 0.000 0.535 51 D N 0.322 120.733 120.400 0.018 0.000 2.144 51 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 51 D C 2.244 178.454 176.300 -0.151 0.000 0.984 51 D CA 1.443 55.409 54.000 -0.057 0.000 0.834 51 D CB -0.470 40.326 40.800 -0.007 0.000 0.955 51 D HN 0.075 nan 8.370 nan 0.000 0.465 52 V N 1.341 121.164 119.914 -0.151 0.000 2.295 52 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 52 V C 2.534 178.493 176.094 -0.225 0.000 1.049 52 V CA 1.019 63.224 62.300 -0.159 0.000 1.024 52 V CB -0.446 31.297 31.823 -0.133 0.000 0.648 52 V HN 0.115 nan 8.190 nan 0.000 0.447 53 L N 0.264 121.287 121.223 -0.333 0.000 2.042 53 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 53 L C 2.399 179.003 176.870 -0.443 0.000 1.076 53 L CA 1.967 56.549 54.840 -0.429 0.000 0.749 53 L CB -0.652 41.010 42.059 -0.662 0.000 0.893 53 L HN 0.381 nan 8.230 nan 0.000 0.432 54 E N -0.632 119.269 120.200 -0.499 0.000 2.077 54 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 54 E C 2.166 178.642 176.600 -0.207 0.000 0.989 54 E CA 1.114 57.308 56.400 -0.343 0.000 0.800 54 E CB -0.304 29.240 29.700 -0.261 0.000 0.746 54 E HN 0.667 nan 8.360 nan 0.000 0.452 55 A N 1.093 123.804 122.820 -0.181 0.000 1.930 55 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 55 A C 2.154 179.665 177.584 -0.122 0.000 1.175 55 A CA 0.942 52.899 52.037 -0.132 0.000 0.627 55 A CB -0.506 18.422 19.000 -0.120 0.000 0.815 55 A HN 0.131 nan 8.150 nan 0.000 0.443 56 I N -0.193 120.293 120.570 -0.140 0.000 2.226 56 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 56 I C 2.946 178.996 176.117 -0.112 0.000 1.100 56 I CA 1.062 62.292 61.300 -0.117 0.000 1.374 56 I CB -0.312 37.613 38.000 -0.125 0.000 1.057 56 I HN 0.359 nan 8.210 nan 0.000 0.413 57 A N 0.055 122.791 122.820 -0.140 0.000 1.972 57 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 57 A C 2.136 179.669 177.584 -0.085 0.000 1.169 57 A CA 1.478 53.445 52.037 -0.116 0.000 0.635 57 A CB -0.330 18.585 19.000 -0.143 0.000 0.810 57 A HN 0.337 nan 8.150 nan 0.000 0.446 58 E N -1.357 118.792 120.200 -0.086 0.000 2.478 58 E HA 0.139 4.489 4.350 -0.001 0.000 0.194 58 E C 1.231 177.797 176.600 -0.057 0.000 1.045 58 E CA 0.677 57.039 56.400 -0.064 0.000 0.868 58 E CB -0.145 29.516 29.700 -0.064 0.000 0.885 58 E HN 0.783 nan 8.360 nan 0.000 0.505 59 G N 2.517 111.280 108.800 -0.062 0.000 2.147 59 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 59 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 59 G C -0.210 174.659 174.900 -0.051 0.000 1.005 59 G CA 0.290 45.358 45.100 -0.052 0.000 0.713 59 G HN 0.166 nan 8.290 nan 0.000 0.515 60 D N 0.424 120.787 120.400 -0.061 0.000 2.362 60 D HA 0.337 4.976 4.640 -0.001 0.000 0.242 60 D C 0.218 176.484 176.300 -0.057 0.000 1.132 60 D CA -0.077 53.886 54.000 -0.061 0.000 0.907 60 D CB 0.811 41.566 40.800 -0.075 0.000 1.195 60 D HN 0.176 nan 8.370 nan 0.000 0.429 61 D N 1.455 121.823 120.400 -0.052 0.000 2.336 61 D HA 0.036 4.675 4.640 -0.001 0.000 0.249 61 D C 1.277 177.544 176.300 -0.056 0.000 1.213 61 D CA -0.257 53.715 54.000 -0.046 0.000 0.870 61 D CB 0.657 41.434 40.800 -0.038 0.000 1.076 61 D HN 0.271 nan 8.370 nan 0.000 0.483 62 L N 3.346 124.537 121.223 -0.054 0.000 2.127 62 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 62 L C 2.354 179.190 176.870 -0.057 0.000 1.089 62 L CA 1.213 56.016 54.840 -0.060 0.000 0.757 62 L CB -0.397 41.631 42.059 -0.052 0.000 0.899 62 L HN 0.433 nan 8.230 nan 0.000 0.434 63 A N -0.560 122.234 122.820 -0.043 0.000 2.067 63 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 63 A C 2.088 179.646 177.584 -0.043 0.000 1.158 63 A CA 1.116 53.132 52.037 -0.035 0.000 0.661 63 A CB -0.150 18.836 19.000 -0.022 0.000 0.801 63 A HN 0.310 nan 8.150 nan 0.000 0.452 64 E N -0.363 119.806 120.200 -0.053 0.000 2.447 64 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 64 E C -0.122 176.415 176.600 -0.106 0.000 1.028 64 E CA 0.180 56.544 56.400 -0.060 0.000 0.876 64 E CB 0.064 29.735 29.700 -0.047 0.000 0.885 64 E HN 0.287 nan 8.360 nan 0.000 0.500 65 V N 3.769 123.605 119.914 -0.128 0.000 2.368 65 V HA 0.093 4.212 4.120 -0.001 0.000 0.266 65 V C 0.389 176.335 176.094 -0.247 0.000 1.045 65 V CA -0.552 61.627 62.300 -0.200 0.000 0.899 65 V CB 0.805 32.528 31.823 -0.167 0.000 1.006 65 V HN -0.098 nan 8.190 nan 0.000 0.470 66 K N 3.271 123.424 120.400 -0.413 0.000 2.154 66 K HA 0.241 4.560 4.320 -0.001 0.000 0.264 66 K C 1.355 177.666 176.600 -0.481 0.000 1.008 66 K CA -0.348 55.672 56.287 -0.445 0.000 0.937 66 K CB 1.623 33.777 32.500 -0.577 0.000 1.002 66 K HN 0.459 nan 8.250 nan 0.000 0.469 67 V N -0.039 119.739 119.914 -0.227 0.000 2.594 67 V HA -0.166 3.954 4.120 -0.001 0.000 0.253 67 V C 1.823 177.876 176.094 -0.069 0.000 1.069 67 V CA 1.309 63.541 62.300 -0.113 0.000 1.082 67 V CB -0.966 30.856 31.823 -0.001 0.000 0.680 67 V HN 0.827 nan 8.190 nan 0.000 0.469 68 W N 1.223 122.529 121.300 0.010 0.000 2.525 68 W HA 0.051 4.710 4.660 -0.002 0.000 0.259 68 W C 1.570 178.096 176.519 0.011 0.000 1.253 68 W CA 0.824 58.176 57.345 0.011 0.000 1.262 68 W CB -0.873 28.592 29.460 0.009 0.000 1.122 68 W HN 0.353 nan 8.180 nan 0.000 0.607 69 E N 1.186 121.088 120.200 -0.496 0.000 2.274 69 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 69 E C 1.244 177.768 176.600 -0.127 0.000 0.996 69 E CA 0.938 57.104 56.400 -0.390 0.000 0.840 69 E CB 0.111 29.407 29.700 -0.673 0.000 0.772 69 E HN 0.199 nan 8.360 nan 0.000 0.491 73 R N 1.000 121.523 120.500 0.039 0.000 4.126 73 R HA 0.028 4.367 4.340 -0.001 0.000 0.128 73 R C 1.082 177.396 176.300 0.023 0.000 0.687 73 R CA 0.726 56.845 56.100 0.032 0.000 1.049 73 R CB -0.238 30.082 30.300 0.033 0.000 1.559 73 R HN 0.534 nan 8.270 nan 0.000 0.455 74 D N 0.827 121.241 120.400 0.023 0.000 2.133 74 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 74 D C 1.639 177.946 176.300 0.011 0.000 0.997 74 D CA 1.459 55.468 54.000 0.016 0.000 0.840 74 D CB 0.059 40.869 40.800 0.017 0.000 0.947 74 D HN 0.302 nan 8.370 nan 0.000 0.452 75 L N -0.150 121.081 121.223 0.012 0.000 2.554 75 L HA 0.055 4.394 4.340 -0.001 0.000 0.226 75 L C 1.394 178.265 176.870 0.001 0.000 1.137 75 L CA 0.172 55.016 54.840 0.006 0.000 0.863 75 L CB 0.271 42.334 42.059 0.007 0.000 0.985 75 L HN 0.142 nan 8.230 nan 0.000 0.451 76 V N -5.310 114.607 119.914 0.005 0.000 3.121 76 V HA 0.260 4.379 4.120 -0.001 0.000 0.344 76 V C 0.517 176.611 176.094 -0.000 0.000 1.390 76 V CA -0.355 61.946 62.300 0.001 0.000 1.177 76 V CB -0.071 31.758 31.823 0.010 0.000 1.163 76 V HN 0.051 nan 8.190 nan 0.000 0.484 77 T N 1.996 116.550 114.554 -0.000 0.000 2.907 77 T HA 0.779 5.128 4.350 -0.001 0.000 0.284 77 T C -0.605 174.090 174.700 -0.008 0.000 1.004 77 T CA -0.067 62.033 62.100 -0.001 0.000 1.063 77 T CB 2.365 71.235 68.868 0.003 0.000 0.992 77 T HN 0.419 nan 8.240 nan 0.000 0.483 78 I N 0.790 121.354 120.570 -0.010 0.000 2.913 78 I HA 0.497 4.666 4.170 -0.001 0.000 0.302 78 I C -0.418 175.692 176.117 -0.012 0.000 1.246 78 I CA -0.651 60.640 61.300 -0.014 0.000 1.010 78 I CB 2.236 40.222 38.000 -0.023 0.000 1.259 78 I HN 0.639 nan 8.210 nan 0.000 0.434 79 S N 5.683 121.376 115.700 -0.012 0.000 2.584 79 S HA 0.463 4.932 4.470 -0.001 0.000 0.273 79 S C -1.761 172.832 174.600 -0.012 0.000 1.311 79 S CA -1.260 56.934 58.200 -0.010 0.000 1.034 79 S CB 1.200 64.394 63.200 -0.009 0.000 0.939 79 S HN 0.527 nan 8.310 nan 0.000 0.513 80 P HA -0.024 nan 4.420 nan 0.000 0.230 80 P C 0.810 178.103 177.300 -0.013 0.000 1.158 80 P CA 0.628 63.721 63.100 -0.011 0.000 0.769 80 P CB 0.099 31.794 31.700 -0.008 0.000 0.807 81 R N -0.111 120.382 120.500 -0.012 0.000 2.236 81 R HA 0.191 4.530 4.340 -0.001 0.000 0.208 81 R C 1.264 177.556 176.300 -0.014 0.000 1.036 81 R CA 0.164 56.257 56.100 -0.012 0.000 1.001 81 R CB -0.683 29.611 30.300 -0.010 0.000 0.896 81 R HN 0.135 nan 8.270 nan 0.000 0.464 82 A N 1.805 124.615 122.820 -0.017 0.000 2.483 82 A HA 0.155 4.475 4.320 -0.001 0.000 0.238 82 A C 0.723 178.294 177.584 -0.023 0.000 1.070 82 A CA -0.016 52.008 52.037 -0.020 0.000 0.770 82 A CB 0.137 19.123 19.000 -0.023 0.000 1.008 82 A HN 0.346 nan 8.150 nan 0.000 0.497 83 T N -0.221 114.319 114.554 -0.024 0.000 2.828 83 T HA 0.338 4.688 4.350 -0.001 0.000 0.290 83 T C 1.274 175.953 174.700 -0.034 0.000 1.019 83 T CA -0.612 61.472 62.100 -0.026 0.000 1.031 83 T CB 0.323 69.177 68.868 -0.024 0.000 1.001 83 T HN 0.328 nan 8.240 nan 0.000 0.531 84 I N 0.652 121.200 120.570 -0.036 0.000 2.264 84 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 84 I C 2.446 178.531 176.117 -0.053 0.000 1.111 84 I CA 1.569 62.840 61.300 -0.048 0.000 1.382 84 I CB -1.262 36.710 38.000 -0.046 0.000 1.060 84 I HN 0.867 nan 8.210 nan 0.000 0.418 85 K N 1.160 121.534 120.400 -0.044 0.000 2.057 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 85 K C 1.943 178.516 176.600 -0.044 0.000 1.049 85 K CA 1.463 57.724 56.287 -0.043 0.000 0.931 85 K CB 0.037 32.517 32.500 -0.033 0.000 0.714 85 K HN 0.327 nan 8.250 nan 0.000 0.440 86 E N -0.077 120.100 120.200 -0.039 0.000 2.110 86 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 86 E C 1.943 178.516 176.600 -0.045 0.000 0.988 86 E CA 0.995 57.373 56.400 -0.037 0.000 0.804 86 E CB -0.090 29.592 29.700 -0.030 0.000 0.745 86 E HN 0.436 nan 8.360 nan 0.000 0.458 87 A N 1.503 124.292 122.820 -0.053 0.000 1.902 87 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 87 A C 2.402 179.935 177.584 -0.084 0.000 1.181 87 A CA 1.622 53.620 52.037 -0.066 0.000 0.623 87 A CB -0.633 18.324 19.000 -0.072 0.000 0.818 87 A HN 0.293 nan 8.150 nan 0.000 0.443 88 A N -0.146 122.620 122.820 -0.090 0.000 1.902 88 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 88 A C 1.905 179.440 177.584 -0.081 0.000 1.181 88 A CA 1.699 53.674 52.037 -0.104 0.000 0.623 88 A CB -0.556 18.387 19.000 -0.096 0.000 0.818 88 A HN 0.645 nan 8.150 nan 0.000 0.443 89 E N -0.014 120.149 120.200 -0.061 0.000 2.077 89 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 89 E C 1.306 177.877 176.600 -0.048 0.000 0.989 89 E CA 0.914 57.285 56.400 -0.048 0.000 0.800 89 E CB -0.104 29.573 29.700 -0.038 0.000 0.746 89 E HN 0.615 nan 8.360 nan 0.000 0.452 93 K N 1.035 121.410 120.400 -0.042 0.000 2.097 93 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 93 K C 1.290 177.869 176.600 -0.035 0.000 1.049 93 K CA 1.955 58.222 56.287 -0.033 0.000 0.933 93 K CB -0.041 32.442 32.500 -0.028 0.000 0.717 93 K HN 0.526 nan 8.250 nan 0.000 0.442 94 N N 0.438 119.113 118.700 -0.041 0.000 2.280 94 N HA -0.001 4.738 4.740 -0.001 0.000 0.192 94 N C -0.391 175.077 175.510 -0.069 0.000 1.109 94 N CA 0.395 53.420 53.050 -0.042 0.000 0.855 94 N CB 0.924 39.391 38.487 -0.034 0.000 0.974 94 N HN -0.093 nan 8.380 nan 0.000 0.482 95 V N 0.979 120.843 119.914 -0.083 0.000 5.691 95 V HA -0.219 3.901 4.120 -0.001 0.000 0.288 95 V C -0.010 175.978 176.094 -0.177 0.000 0.615 95 V CA 0.658 62.880 62.300 -0.131 0.000 0.619 95 V CB -2.475 29.253 31.823 -0.159 0.000 0.296 95 V HN 0.182 nan 8.190 nan 0.000 0.834 96 V N -2.426 117.427 119.914 -0.102 0.000 2.914 96 V HA 0.622 4.741 4.120 -0.001 0.000 0.314 96 V C 0.557 176.671 176.094 0.032 0.000 1.084 96 V CA -0.619 61.644 62.300 -0.062 0.000 0.963 96 V CB 2.268 34.072 31.823 -0.032 0.000 1.025 96 V HN 0.408 nan 8.190 nan 0.000 0.432 97 W N 2.404 123.632 121.300 -0.120 0.000 2.942 97 W HA 0.374 5.034 4.660 -0.000 0.000 0.263 97 W C 0.410 176.901 176.519 -0.045 0.000 1.296 97 W CA -0.103 57.195 57.345 -0.078 0.000 1.504 97 W CB 0.538 29.960 29.460 -0.065 0.000 1.096 97 W HN 0.645 nan 8.180 nan 0.000 0.639 98 R N 0.531 121.076 120.500 0.076 0.000 2.725 98 R HA 0.544 4.883 4.340 -0.001 0.000 0.277 98 R C -1.187 175.112 176.300 -0.001 0.000 0.987 98 R CA -0.754 55.359 56.100 0.021 0.000 0.901 98 R CB 2.228 32.590 30.300 0.103 0.000 1.207 98 R HN -0.163 nan 8.270 nan 0.000 0.463 99 L N 2.750 123.961 121.223 -0.021 0.000 2.381 99 L HA 0.531 4.870 4.340 -0.001 0.000 0.268 99 L C -0.625 176.242 176.870 -0.004 0.000 0.997 99 L CA -1.006 53.824 54.840 -0.016 0.000 0.818 99 L CB 1.911 43.949 42.059 -0.035 0.000 1.310 99 L HN 0.353 nan 8.230 nan 0.000 0.416 100 L N 2.824 124.049 121.223 0.004 0.000 2.349 100 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 100 L C -0.362 176.508 176.870 0.001 0.000 1.115 100 L CA -0.543 54.303 54.840 0.009 0.000 0.820 100 L CB 1.413 43.481 42.059 0.015 0.000 1.135 100 L HN 0.277 nan 8.230 nan 0.000 0.445 101 V N 3.119 123.033 119.914 0.001 0.000 2.370 101 V HA 0.284 4.403 4.120 -0.001 0.000 0.279 101 V C 0.029 176.123 176.094 0.001 0.000 1.029 101 V CA -0.535 61.763 62.300 -0.003 0.000 0.870 101 V CB 1.394 33.214 31.823 -0.005 0.000 0.984 101 V HN 0.743 nan 8.190 nan 0.000 0.451 102 E N 4.123 124.323 120.200 0.000 0.000 2.199 102 E HA 0.608 4.957 4.350 -0.001 0.000 0.269 102 E C -1.029 175.571 176.600 0.000 0.000 0.899 102 E CA -0.568 55.834 56.400 0.002 0.000 0.772 102 E CB 1.967 31.669 29.700 0.003 0.000 1.155 102 E HN 0.805 nan 8.360 nan 0.000 0.408 103 E N 3.483 123.683 120.200 0.001 0.000 2.308 103 E HA 0.153 4.503 4.350 -0.001 0.000 0.275 103 E C -1.206 175.395 176.600 0.001 0.000 0.890 103 E CA -0.556 55.844 56.400 0.000 0.000 0.754 103 E CB 0.915 30.615 29.700 -0.000 0.000 1.207 103 E HN 0.580 nan 8.360 nan 0.000 0.426 104 D N 4.131 124.532 120.400 0.001 0.000 2.708 104 D HA -0.204 4.435 4.640 -0.001 0.000 0.236 104 D C -0.498 175.803 176.300 0.002 0.000 1.146 104 D CA 1.566 55.566 54.000 0.001 0.000 0.662 104 D CB -0.808 39.993 40.800 0.001 0.000 1.059 104 D HN 0.807 nan 8.370 nan 0.000 0.428 105 D N -1.635 118.766 120.400 0.002 0.000 2.978 105 D HA -0.206 4.433 4.640 -0.001 0.000 0.205 105 D C 0.148 176.451 176.300 0.005 0.000 1.093 105 D CA 1.561 55.563 54.000 0.003 0.000 1.006 105 D CB -0.707 40.094 40.800 0.003 0.000 1.116 105 D HN 0.608 nan 8.370 nan 0.000 0.419 106 E N -0.192 120.011 120.200 0.005 0.000 2.244 106 E HA 0.587 4.937 4.350 -0.001 0.000 0.266 106 E C 0.221 176.825 176.600 0.008 0.000 0.914 106 E CA -0.879 55.525 56.400 0.007 0.000 0.794 106 E CB 1.923 31.627 29.700 0.007 0.000 1.210 106 E HN 0.043 nan 8.360 nan 0.000 0.414 107 I N 3.428 124.004 120.570 0.011 0.000 2.436 107 I HA 0.033 4.203 4.170 -0.001 0.000 0.289 107 I C 1.157 177.281 176.117 0.011 0.000 1.083 107 I CA 0.400 61.707 61.300 0.012 0.000 1.372 107 I CB 0.214 38.224 38.000 0.016 0.000 1.408 107 I HN 0.560 nan 8.210 nan 0.000 0.516 108 I N 2.696 123.271 120.570 0.009 0.000 4.057 108 I HA 0.592 4.761 4.170 -0.001 0.000 0.334 108 I C 0.719 176.841 176.117 0.009 0.000 1.308 108 I CA -0.101 61.203 61.300 0.008 0.000 1.125 108 I CB 0.306 38.309 38.000 0.005 0.000 1.034 108 I HN 0.589 nan 8.210 nan 0.000 0.401 109 G N 0.374 109.180 108.800 0.010 0.000 2.340 109 G HA2 0.504 4.463 3.960 -0.001 0.000 0.299 109 G HA3 0.504 4.463 3.960 -0.001 0.000 0.299 109 G C -1.882 173.025 174.900 0.011 0.000 1.291 109 G CA -0.398 44.709 45.100 0.011 0.000 0.841 109 G HN -0.097 nan 8.290 nan 0.000 0.500 110 V N 0.463 120.384 119.914 0.012 0.000 2.841 110 V HA 0.696 4.815 4.120 -0.001 0.000 0.310 110 V C -0.684 175.411 176.094 0.002 0.000 1.090 110 V CA -0.676 61.631 62.300 0.012 0.000 0.930 110 V CB 1.869 33.709 31.823 0.029 0.000 1.014 110 V HN 0.865 nan 8.190 nan 0.000 0.425 111 I N 3.699 124.260 120.570 -0.015 0.000 2.509 111 I HA 0.765 4.934 4.170 -0.001 0.000 0.293 111 I C 0.050 176.125 176.117 -0.069 0.000 1.020 111 I CA 0.066 61.342 61.300 -0.039 0.000 1.088 111 I CB 2.012 39.981 38.000 -0.052 0.000 1.267 111 I HN 0.838 nan 8.210 nan 0.000 0.430 112 S N 5.162 120.805 115.700 -0.096 0.000 2.677 112 S HA 0.665 5.134 4.470 -0.001 0.000 0.304 112 S C 0.794 175.152 174.600 -0.403 0.000 1.108 112 S CA -0.113 57.964 58.200 -0.206 0.000 0.944 112 S CB 1.713 64.888 63.200 -0.041 0.000 1.127 112 S HN 0.811 nan 8.310 nan 0.000 0.511 113 A N 1.142 123.422 122.820 -0.899 0.000 1.972 113 A HA 0.040 4.359 4.320 -0.001 0.000 0.219 113 A C 2.060 179.278 177.584 -0.609 0.000 1.169 113 A CA 2.135 53.560 52.037 -1.020 0.000 0.635 113 A CB -1.823 15.992 19.000 -1.975 0.000 0.810 113 A HN 0.884 nan 8.150 nan 0.000 0.446 114 T N 0.519 114.877 114.554 -0.328 0.000 2.720 114 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 114 T C 1.481 176.170 174.700 -0.018 0.000 1.037 114 T CA 1.582 63.715 62.100 0.054 0.000 1.144 114 T CB -0.415 68.610 68.868 0.263 0.000 0.864 114 T HN 0.531 nan 8.240 nan 0.000 0.444 115 D N 0.925 121.292 120.400 -0.055 0.000 2.117 115 D HA -0.024 4.616 4.640 -0.001 0.000 0.197 115 D C 2.132 178.393 176.300 -0.065 0.000 0.987 115 D CA 0.887 54.861 54.000 -0.043 0.000 0.829 115 D CB -0.270 40.502 40.800 -0.047 0.000 0.961 115 D HN 0.377 nan 8.370 nan 0.000 0.460 116 I N 0.353 120.853 120.570 -0.117 0.000 2.252 116 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 116 I C 2.243 178.309 176.117 -0.086 0.000 1.102 116 I CA 0.501 61.734 61.300 -0.112 0.000 1.385 116 I CB -0.064 37.840 38.000 -0.160 0.000 1.064 116 I HN -0.056 nan 8.210 nan 0.000 0.414 117 L N 0.478 121.645 121.223 -0.093 0.000 2.046 117 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 117 L C 2.598 179.457 176.870 -0.017 0.000 1.077 117 L CA 1.754 56.567 54.840 -0.046 0.000 0.747 117 L CB -0.685 41.362 42.059 -0.019 0.000 0.896 117 L HN 0.089 nan 8.230 nan 0.000 0.432 118 R N -0.995 119.500 120.500 -0.009 0.000 2.081 118 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 118 R C 2.271 178.568 176.300 -0.006 0.000 1.131 118 R CA 1.242 57.344 56.100 0.003 0.000 0.960 118 R CB -0.587 29.720 30.300 0.011 0.000 0.856 118 R HN 0.378 nan 8.270 nan 0.000 0.436 119 A N 1.452 124.262 122.820 -0.017 0.000 1.969 119 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 119 A C 1.343 178.916 177.584 -0.018 0.000 1.169 119 A CA 0.795 52.821 52.037 -0.018 0.000 0.635 119 A CB -0.158 18.826 19.000 -0.026 0.000 0.810 119 A HN 0.065 nan 8.150 nan 0.000 0.445 120 K N 0.000 120.387 120.400 -0.022 0.000 2.780 120 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 120 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 120 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543