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 3kla_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.014 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 2.295 122.861 120.570 -0.006 0.000 2.826 1 I HA -0.013 4.156 4.170 -0.002 0.000 0.295 1 I C -0.289 175.877 176.117 0.082 0.000 1.213 1 I CA 1.144 62.442 61.300 -0.002 0.000 1.436 1 I CB -0.117 37.817 38.000 -0.109 0.000 1.348 1 I HN 0.657 nan 8.210 nan 0.000 0.570 2 Q N 7.074 126.940 119.800 0.110 0.000 2.274 2 Q HA 0.501 4.840 4.340 -0.002 0.000 0.268 2 Q C -0.959 175.163 176.000 0.204 0.000 1.015 2 Q CA -0.752 55.169 55.803 0.198 0.000 0.775 2 Q CB 2.784 31.617 28.738 0.158 0.000 1.256 2 Q HN 0.518 nan 8.270 nan 0.000 0.442 3 R N 1.043 121.715 120.500 0.286 0.000 2.599 3 R HA 0.502 4.841 4.340 -0.002 0.000 0.295 3 R C -0.713 175.708 176.300 0.201 0.000 0.963 3 R CA -0.666 55.563 56.100 0.214 0.000 0.883 3 R CB 1.918 32.334 30.300 0.193 0.000 1.171 3 R HN 0.432 nan 8.270 nan 0.000 0.450 4 T N 4.325 118.953 114.554 0.124 0.000 2.869 4 T HA 0.210 4.559 4.350 -0.002 0.000 0.295 4 T C -2.148 172.556 174.700 0.008 0.000 0.987 4 T CA -1.396 60.734 62.100 0.050 0.000 1.109 4 T CB 0.812 69.718 68.868 0.063 0.000 0.932 4 T HN 0.318 nan 8.240 nan 0.000 0.518 5 P HA 0.187 nan 4.420 nan 0.000 0.268 5 P C -0.350 176.951 177.300 0.002 0.000 1.204 5 P CA -0.343 62.732 63.100 -0.043 0.000 0.768 5 P CB 0.569 32.095 31.700 -0.291 0.000 0.842 6 K N 2.793 123.224 120.400 0.053 0.000 2.237 6 K HA 0.495 4.814 4.320 -0.002 0.000 0.270 6 K C 0.104 176.724 176.600 0.034 0.000 1.015 6 K CA -0.355 55.960 56.287 0.046 0.000 0.949 6 K CB 0.514 33.054 32.500 0.066 0.000 0.976 6 K HN 0.438 nan 8.250 nan 0.000 0.472 7 I N 2.115 122.720 120.570 0.059 0.000 2.534 7 I HA 0.179 4.348 4.170 -0.002 0.000 0.288 7 I C -0.814 175.396 176.117 0.155 0.000 1.077 7 I CA -0.654 60.695 61.300 0.081 0.000 1.051 7 I CB 2.025 40.050 38.000 0.043 0.000 1.234 7 I HN 0.432 nan 8.210 nan 0.000 0.425 8 Q N 4.816 124.773 119.800 0.262 0.000 2.337 8 Q HA 0.621 4.960 4.340 -0.002 0.000 0.270 8 Q C -1.398 174.893 176.000 0.484 0.000 1.043 8 Q CA -0.741 55.269 55.803 0.345 0.000 0.794 8 Q CB 3.798 32.735 28.738 0.331 0.000 1.281 8 Q HN 0.463 nan 8.270 nan 0.000 0.446 9 V N 4.542 124.718 119.914 0.437 0.000 2.495 9 V HA 0.785 4.904 4.120 -0.002 0.000 0.298 9 V C -1.864 174.555 176.094 0.540 0.000 1.031 9 V CA -0.244 62.263 62.300 0.344 0.000 0.871 9 V CB 1.028 32.980 31.823 0.216 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.432 10 Y N 2.329 122.723 120.300 0.156 0.000 2.702 10 Y HA 0.731 5.279 4.550 -0.002 0.000 0.336 10 Y C -0.606 175.318 175.900 0.039 0.000 1.203 10 Y CA -0.739 57.515 58.100 0.256 0.000 1.072 10 Y CB 0.586 39.178 38.460 0.219 0.000 1.327 10 Y HN 0.682 nan 8.280 nan 0.000 0.456 11 S N 1.284 117.173 115.700 0.314 0.000 2.617 11 S HA 0.439 4.908 4.470 -0.002 0.000 0.283 11 S C 0.845 175.579 174.600 0.224 0.000 1.189 11 S CA -0.441 57.860 58.200 0.169 0.000 1.036 11 S CB 2.157 65.592 63.200 0.391 0.000 1.014 11 S HN 1.046 nan 8.310 nan 0.000 0.522 12 R N 0.838 121.413 120.500 0.125 0.000 2.073 12 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 12 R C 0.192 176.402 176.300 -0.151 0.000 1.134 12 R CA 1.262 57.344 56.100 -0.031 0.000 0.952 12 R CB -0.214 30.015 30.300 -0.118 0.000 0.850 12 R HN 0.789 nan 8.270 nan 0.000 0.433 13 H N -0.241 118.933 119.070 0.174 0.000 2.616 13 H HA 0.323 4.878 4.556 -0.002 0.000 0.353 13 H C -2.287 173.142 175.328 0.168 0.000 1.170 13 H CA -2.625 53.506 56.048 0.138 0.000 1.212 13 H CB 1.277 31.102 29.762 0.104 0.000 1.653 13 H HN 0.077 nan 8.280 nan 0.000 0.537 14 P HA -0.006 nan 4.420 nan 0.000 0.262 14 P C -0.606 176.825 177.300 0.218 0.000 1.182 14 P CA 0.018 63.247 63.100 0.214 0.000 0.761 14 P CB 0.297 32.084 31.700 0.144 0.000 0.795 15 A N 3.836 126.815 122.820 0.265 0.000 2.491 15 A HA 0.165 4.484 4.320 -0.002 0.000 0.261 15 A C 0.126 177.790 177.584 0.133 0.000 1.101 15 A CA 0.089 52.282 52.037 0.261 0.000 0.772 15 A CB -0.307 18.987 19.000 0.491 0.000 1.043 15 A HN 0.539 nan 8.150 nan 0.000 0.501 16 E N 2.695 122.934 120.200 0.064 0.000 2.218 16 E HA 0.180 4.529 4.350 -0.002 0.000 0.263 16 E C -0.974 175.626 176.600 -0.000 0.000 0.879 16 E CA -1.082 55.336 56.400 0.030 0.000 0.762 16 E CB 1.203 30.910 29.700 0.012 0.000 1.166 16 E HN 0.686 nan 8.360 nan 0.000 0.415 17 N N 1.385 120.095 118.700 0.016 0.000 2.357 17 N HA 0.004 4.743 4.740 -0.002 0.000 0.257 17 N C 1.069 176.567 175.510 -0.020 0.000 1.250 17 N CA 1.474 54.528 53.050 0.007 0.000 0.862 17 N CB 0.862 39.365 38.487 0.026 0.000 1.066 17 N HN 0.936 nan 8.380 nan 0.000 0.468 18 G N 1.304 110.079 108.800 -0.041 0.000 2.179 18 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 18 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 18 G C -0.136 174.722 174.900 -0.070 0.000 0.977 18 G CA 0.144 45.217 45.100 -0.046 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.533 19 K N 1.404 121.747 120.400 -0.094 0.000 2.244 19 K HA 0.547 4.866 4.320 -0.002 0.000 0.260 19 K C 0.637 177.144 176.600 -0.156 0.000 0.951 19 K CA 0.050 56.276 56.287 -0.102 0.000 0.826 19 K CB 1.771 34.225 32.500 -0.077 0.000 1.108 19 K HN 0.425 nan 8.250 nan 0.000 0.433 20 S N 2.605 118.222 115.700 -0.137 0.000 2.563 20 S HA 0.100 4.569 4.470 -0.002 0.000 0.284 20 S C 0.142 174.663 174.600 -0.131 0.000 1.331 20 S CA -0.296 57.809 58.200 -0.158 0.000 1.047 20 S CB 0.543 63.679 63.200 -0.107 0.000 0.859 20 S HN 0.726 nan 8.310 nan 0.000 0.514 21 N N -0.139 118.475 118.700 -0.144 0.000 3.364 21 N HA 0.520 5.259 4.740 -0.002 0.000 0.294 21 N C -2.203 173.386 175.510 0.131 0.000 1.562 21 N CA -0.742 52.356 53.050 0.080 0.000 0.862 21 N CB 1.006 39.459 38.487 -0.056 0.000 1.691 21 N HN 0.587 nan 8.380 nan 0.000 0.572 22 F N 0.926 121.038 119.950 0.269 0.000 2.529 22 F HA 0.496 5.021 4.527 -0.002 0.000 0.320 22 F C -0.090 175.703 175.800 -0.011 0.000 1.118 22 F CA -0.728 57.373 58.000 0.168 0.000 0.915 22 F CB 1.574 40.606 39.000 0.054 0.000 1.161 22 F HN 0.231 nan 8.300 nan 0.000 0.445 23 L N 5.103 126.146 121.223 -0.301 0.000 2.276 23 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 23 L C -0.870 175.758 176.870 -0.404 0.000 1.061 23 L CA -0.110 54.215 54.840 -0.858 0.000 0.807 23 L CB 0.237 41.332 42.059 -1.607 0.000 1.177 23 L HN 0.455 nan 8.230 nan 0.000 0.429 24 N N 3.650 122.056 118.700 -0.490 0.000 2.314 24 N HA 0.423 5.162 4.740 -0.002 0.000 0.304 24 N C -1.474 173.808 175.510 -0.380 0.000 1.073 24 N CA -0.344 52.447 53.050 -0.433 0.000 0.822 24 N CB 1.903 39.856 38.487 -0.891 0.000 1.280 24 N HN 0.627 nan 8.380 nan 0.000 0.489 25 c N 3.341 121.906 118.600 -0.057 0.000 2.344 25 c HA 0.422 4.990 4.570 -0.002 0.000 0.326 25 c C -1.020 173.257 174.090 0.312 0.000 1.201 25 c CA -0.764 55.624 56.329 0.099 0.000 1.410 25 c CB -1.267 41.273 42.510 0.051 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.679 127.145 120.300 0.275 0.000 2.341 26 Y HA 0.585 5.134 4.550 -0.001 0.000 0.340 26 Y C -0.082 175.988 175.900 0.284 0.000 0.997 26 Y CA -0.526 57.777 58.100 0.338 0.000 1.149 26 Y CB 1.218 39.936 38.460 0.429 0.000 1.171 26 Y HN 0.663 nan 8.280 nan 0.000 0.494 27 V N 3.655 123.535 119.914 -0.057 0.000 2.459 27 V HA 0.939 5.058 4.120 -0.002 0.000 0.295 27 V C -0.569 175.501 176.094 -0.039 0.000 1.029 27 V CA -0.277 61.983 62.300 -0.066 0.000 0.874 27 V CB 0.920 32.686 31.823 -0.094 0.000 0.985 27 V HN 0.862 nan 8.190 nan 0.000 0.438 28 S N 1.763 117.497 115.700 0.056 0.000 2.638 28 S HA 0.849 5.318 4.470 -0.002 0.000 0.274 28 S C 0.586 175.333 174.600 0.245 0.000 1.157 28 S CA 0.019 58.287 58.200 0.112 0.000 0.826 28 S CB 1.247 64.330 63.200 -0.195 0.000 1.139 28 S HN 2.664 nan 8.310 nan 0.000 0.474 29 G N 0.334 109.222 108.800 0.146 0.000 2.153 29 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.252 29 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.252 29 G C -0.240 174.760 174.900 0.167 0.000 0.994 29 G CA 0.581 45.753 45.100 0.120 0.000 0.698 29 G HN 1.703 nan 8.290 nan 0.000 0.521 30 F N -0.544 119.460 119.950 0.091 0.000 2.470 30 F HA 0.913 5.439 4.527 -0.002 0.000 0.329 30 F C 0.013 175.996 175.800 0.305 0.000 1.072 30 F CA -1.920 56.108 58.000 0.047 0.000 0.989 30 F CB 1.484 40.334 39.000 -0.248 0.000 1.193 30 F HN 0.171 nan 8.300 nan 0.000 0.481 31 H N 1.749 121.075 119.070 0.427 0.000 3.086 31 H HA 0.335 4.890 4.556 -0.002 0.000 0.353 31 H C -3.024 172.603 175.328 0.497 0.000 1.134 31 H CA -1.474 54.849 56.048 0.458 0.000 1.248 31 H CB 3.204 33.105 29.762 0.232 0.000 1.878 31 H HN 0.505 nan 8.280 nan 0.000 0.527 32 P HA 0.038 nan 4.420 nan 0.000 0.289 32 P C 0.602 178.003 177.300 0.169 0.000 1.299 32 P CA -0.149 63.066 63.100 0.191 0.000 0.766 32 P CB 0.947 32.728 31.700 0.136 0.000 1.226 33 S N -2.521 113.024 115.700 -0.258 0.000 2.489 33 S HA -0.010 4.458 4.470 -0.002 0.000 0.228 33 S C 0.454 175.060 174.600 0.009 0.000 0.995 33 S CA 0.171 58.102 58.200 -0.449 0.000 0.934 33 S CB -0.894 61.564 63.200 -1.237 0.000 0.771 33 S HN 0.293 nan 8.310 nan 0.000 0.522 34 D N 1.717 122.113 120.400 -0.006 0.000 2.401 34 D HA 0.488 5.127 4.640 -0.002 0.000 0.254 34 D C -0.490 175.832 176.300 0.035 0.000 1.192 34 D CA 0.492 54.482 54.000 -0.016 0.000 0.885 34 D CB 0.676 41.437 40.800 -0.065 0.000 1.147 34 D HN 0.434 nan 8.370 nan 0.000 0.478 35 I N 1.063 121.624 120.570 -0.016 0.000 2.842 35 I HA 0.184 4.353 4.170 -0.002 0.000 0.297 35 I C -1.448 174.591 176.117 -0.129 0.000 1.380 35 I CA -0.680 60.569 61.300 -0.084 0.000 1.018 35 I CB 2.144 39.957 38.000 -0.311 0.000 1.311 35 I HN 0.122 nan 8.210 nan 0.000 0.439 36 E N 5.692 125.795 120.200 -0.161 0.000 2.176 36 E HA 0.668 5.017 4.350 -0.002 0.000 0.267 36 E C -1.920 174.501 176.600 -0.298 0.000 0.893 36 E CA -0.621 55.671 56.400 -0.180 0.000 0.761 36 E CB 1.998 31.627 29.700 -0.117 0.000 1.133 36 E HN 0.383 nan 8.360 nan 0.000 0.409 37 V N 4.790 124.424 119.914 -0.468 0.000 2.525 37 V HA 0.357 4.476 4.120 -0.002 0.000 0.299 37 V C -0.872 174.935 176.094 -0.480 0.000 1.034 37 V CA -0.922 60.990 62.300 -0.646 0.000 0.863 37 V CB 1.871 32.885 31.823 -1.348 0.000 0.999 37 V HN 0.717 nan 8.190 nan 0.000 0.423 38 D N 4.103 124.338 120.400 -0.275 0.000 2.342 38 D HA 0.610 5.249 4.640 -0.002 0.000 0.243 38 D C -0.583 175.646 176.300 -0.117 0.000 1.019 38 D CA -0.338 53.568 54.000 -0.155 0.000 0.864 38 D CB 2.898 43.641 40.800 -0.096 0.000 1.315 38 D HN 0.293 nan 8.370 nan 0.000 0.468 39 L N 1.440 122.622 121.223 -0.069 0.000 2.307 39 L HA 0.466 4.805 4.340 -0.002 0.000 0.282 39 L C -0.229 176.635 176.870 -0.009 0.000 1.051 39 L CA -0.698 54.117 54.840 -0.042 0.000 0.804 39 L CB 0.957 42.983 42.059 -0.055 0.000 1.197 39 L HN 0.104 nan 8.230 nan 0.000 0.431 40 L N 3.632 124.865 121.223 0.016 0.000 2.346 40 L HA 0.549 4.887 4.340 -0.002 0.000 0.276 40 L C -0.320 176.551 176.870 0.001 0.000 1.006 40 L CA -0.646 54.197 54.840 0.006 0.000 0.817 40 L CB 1.982 44.037 42.059 -0.007 0.000 1.272 40 L HN 0.525 nan 8.230 nan 0.000 0.421 41 K N 3.369 123.724 120.400 -0.074 0.000 2.394 41 K HA 0.272 4.591 4.320 -0.002 0.000 0.260 41 K C -0.364 176.103 176.600 -0.221 0.000 0.967 41 K CA -0.492 55.617 56.287 -0.296 0.000 0.855 41 K CB 0.697 33.093 32.500 -0.174 0.000 1.101 41 K HN 0.639 nan 8.250 nan 0.000 0.433 42 N N 3.241 121.789 118.700 -0.252 0.000 2.716 42 N HA -0.225 4.514 4.740 -0.002 0.000 0.250 42 N C 0.529 175.994 175.510 -0.076 0.000 1.033 42 N CA 1.521 54.491 53.050 -0.133 0.000 0.727 42 N CB -1.214 37.203 38.487 -0.116 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.598 107.164 108.800 -0.063 0.000 2.199 43 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.254 43 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.254 43 G C -0.245 174.636 174.900 -0.032 0.000 0.982 43 G CA 0.553 45.632 45.100 -0.035 0.000 0.632 43 G HN 0.432 nan 8.290 nan 0.000 0.529 44 E N 0.247 120.424 120.200 -0.039 0.000 2.179 44 E HA 0.410 4.759 4.350 -0.002 0.000 0.275 44 E C 0.451 177.037 176.600 -0.022 0.000 0.945 44 E CA -0.932 55.451 56.400 -0.028 0.000 0.792 44 E CB 1.431 31.115 29.700 -0.027 0.000 1.125 44 E HN 0.443 nan 8.360 nan 0.000 0.397 45 R N 3.113 123.602 120.500 -0.018 0.000 2.449 45 R HA 0.120 4.459 4.340 -0.002 0.000 0.296 45 R C -0.011 176.286 176.300 -0.007 0.000 1.047 45 R CA -0.130 55.961 56.100 -0.016 0.000 1.018 45 R CB 0.086 30.375 30.300 -0.019 0.000 0.962 45 R HN 0.469 nan 8.270 nan 0.000 0.428 46 I N 4.822 125.392 120.570 0.000 0.000 2.496 46 I HA -0.050 4.119 4.170 -0.002 0.000 0.285 46 I C 1.363 177.483 176.117 0.004 0.000 1.080 46 I CA -0.049 61.257 61.300 0.011 0.000 1.404 46 I CB 1.338 39.351 38.000 0.022 0.000 1.403 46 I HN 0.715 nan 8.210 nan 0.000 0.539 47 E N 3.657 123.860 120.200 0.005 0.000 2.076 47 E HA -0.112 4.236 4.350 -0.002 0.000 0.190 47 E C 0.701 177.301 176.600 0.001 0.000 0.979 47 E CA 0.974 57.376 56.400 0.003 0.000 0.807 47 E CB 0.077 29.779 29.700 0.003 0.000 0.761 47 E HN 0.256 nan 8.360 nan 0.000 0.454 48 K N 1.630 122.028 120.400 -0.003 0.000 2.244 48 K HA 0.206 4.525 4.320 -0.002 0.000 0.263 48 K C -1.286 175.298 176.600 -0.027 0.000 1.103 48 K CA -0.308 55.972 56.287 -0.012 0.000 0.966 48 K CB 0.112 32.606 32.500 -0.009 0.000 1.429 48 K HN -0.263 nan 8.250 nan 0.000 0.434 49 V N 4.006 123.903 119.914 -0.029 0.000 2.638 49 V HA 0.414 4.533 4.120 -0.002 0.000 0.306 49 V C -0.258 175.770 176.094 -0.111 0.000 1.052 49 V CA -0.865 61.404 62.300 -0.053 0.000 0.885 49 V CB 1.832 33.671 31.823 0.026 0.000 0.999 49 V HN 0.704 nan 8.190 nan 0.000 0.424 50 E N 2.523 122.504 120.200 -0.365 0.000 2.264 50 E HA 0.745 5.094 4.350 -0.002 0.000 0.260 50 E C -1.318 174.889 176.600 -0.655 0.000 0.961 50 E CA -0.805 55.266 56.400 -0.548 0.000 0.834 50 E CB 2.330 31.571 29.700 -0.765 0.000 1.230 50 E HN 0.974 nan 8.360 nan 0.000 0.412 51 H N -2.585 116.176 119.070 -0.515 0.000 3.016 51 H HA 0.410 4.965 4.556 -0.002 0.000 0.362 51 H C -0.778 174.483 175.328 -0.112 0.000 1.233 51 H CA -1.079 54.679 56.048 -0.484 0.000 1.124 51 H CB 0.826 29.921 29.762 -1.112 0.000 1.850 51 H HN 0.425 nan 8.280 nan 0.000 0.549 52 S N 0.600 116.391 115.700 0.151 0.000 2.589 52 S HA 0.089 4.558 4.470 -0.002 0.000 0.265 52 S C -0.286 174.397 174.600 0.138 0.000 1.342 52 S CA -0.706 57.587 58.200 0.156 0.000 1.005 52 S CB 0.364 63.689 63.200 0.209 0.000 0.909 52 S HN 0.664 nan 8.310 nan 0.000 0.555 53 D N 1.004 121.452 120.400 0.081 0.000 2.389 53 D HA 0.151 4.790 4.640 -0.002 0.000 0.247 53 D C 0.137 176.470 176.300 0.055 0.000 1.128 53 D CA -0.280 53.760 54.000 0.067 0.000 0.884 53 D CB 0.443 41.262 40.800 0.030 0.000 1.194 53 D HN 0.508 nan 8.370 nan 0.000 0.441 54 L N 2.201 123.459 121.223 0.059 0.000 2.559 54 L HA 0.036 4.375 4.340 -0.002 0.000 0.274 54 L C 0.229 177.088 176.870 -0.018 0.000 1.205 54 L CA 1.050 55.903 54.840 0.022 0.000 0.907 54 L CB 0.217 42.285 42.059 0.014 0.000 1.153 54 L HN 0.269 nan 8.230 nan 0.000 0.490 55 S N 3.713 119.291 115.700 -0.203 0.000 2.732 55 S HA 0.896 5.365 4.470 -0.002 0.000 0.293 55 S C -1.129 173.212 174.600 -0.432 0.000 1.159 55 S CA -0.440 57.523 58.200 -0.395 0.000 0.847 55 S CB 0.956 63.817 63.200 -0.565 0.000 1.169 55 S HN 0.545 nan 8.310 nan 0.000 0.501 56 F N -0.818 118.934 119.950 -0.330 0.000 2.662 56 F HA 0.819 5.345 4.527 -0.002 0.000 0.312 56 F C -0.310 175.523 175.800 0.055 0.000 1.113 56 F CA -0.932 56.937 58.000 -0.218 0.000 0.951 56 F CB 0.828 39.601 39.000 -0.379 0.000 1.344 56 F HN 0.380 nan 8.300 nan 0.000 0.462 57 S N 0.500 116.379 115.700 0.299 0.000 2.713 57 S HA 0.270 4.739 4.470 -0.002 0.000 0.277 57 S C 1.063 175.657 174.600 -0.009 0.000 1.168 57 S CA -0.678 57.614 58.200 0.154 0.000 0.994 57 S CB 1.387 64.660 63.200 0.122 0.000 1.054 57 S HN 0.831 nan 8.310 nan 0.000 0.555 58 K N 0.912 121.242 120.400 -0.116 0.000 2.160 58 K HA -0.198 4.120 4.320 -0.002 0.000 0.206 58 K C 0.759 177.089 176.600 -0.449 0.000 1.047 58 K CA 1.945 58.070 56.287 -0.270 0.000 0.930 58 K CB -0.279 32.116 32.500 -0.176 0.000 0.720 58 K HN 0.678 nan 8.250 nan 0.000 0.450 59 D N -2.109 118.133 120.400 -0.263 0.000 2.328 59 D HA -0.097 4.542 4.640 -0.002 0.000 0.221 59 D C -0.148 176.088 176.300 -0.106 0.000 1.072 59 D CA 0.029 53.907 54.000 -0.204 0.000 0.850 59 D CB -0.511 40.258 40.800 -0.053 0.000 0.922 59 D HN 0.497 nan 8.370 nan 0.000 0.516 60 W N 0.042 121.308 121.300 -0.057 0.000 1.440 60 W HA -0.289 4.370 4.660 -0.002 0.000 0.242 60 W C 0.368 176.672 176.519 -0.358 0.000 0.991 60 W CA 0.457 57.645 57.345 -0.263 0.000 0.407 60 W CB -2.374 26.884 29.460 -0.337 0.000 1.999 60 W HN 0.185 nan 8.180 nan 0.000 1.219 61 S N 0.848 116.536 115.700 -0.020 0.000 2.576 61 S HA 0.551 5.020 4.470 -0.002 0.000 0.276 61 S C -0.158 174.273 174.600 -0.283 0.000 1.339 61 S CA -0.598 57.540 58.200 -0.103 0.000 1.039 61 S CB 0.773 63.984 63.200 0.018 0.000 0.902 61 S HN 0.060 nan 8.310 nan 0.000 0.516 62 F N 1.763 121.501 119.950 -0.352 0.000 2.380 62 F HA 0.520 5.046 4.527 -0.002 0.000 0.325 62 F C 0.338 175.810 175.800 -0.547 0.000 1.136 62 F CA -0.534 57.103 58.000 -0.605 0.000 1.171 62 F CB 0.612 38.932 39.000 -1.133 0.000 1.230 62 F HN 0.754 nan 8.300 nan 0.000 0.554 63 Y N -0.405 119.890 120.300 -0.009 0.000 2.534 63 Y HA 0.832 5.381 4.550 -0.002 0.000 0.345 63 Y C -2.019 174.041 175.900 0.266 0.000 1.031 63 Y CA -1.671 56.495 58.100 0.110 0.000 1.022 63 Y CB 1.273 39.775 38.460 0.070 0.000 1.292 63 Y HN 0.440 nan 8.280 nan 0.000 0.459 64 L N 3.770 125.293 121.223 0.501 0.000 2.445 64 L HA 0.502 4.841 4.340 -0.002 0.000 0.262 64 L C -1.659 175.514 176.870 0.506 0.000 0.974 64 L CA -1.088 54.009 54.840 0.429 0.000 0.822 64 L CB 2.549 44.835 42.059 0.377 0.000 1.339 64 L HN 0.733 nan 8.230 nan 0.000 0.409 65 L N 2.451 123.948 121.223 0.458 0.000 2.287 65 L HA 0.524 4.863 4.340 -0.002 0.000 0.287 65 L C -1.289 175.787 176.870 0.345 0.000 1.022 65 L CA 0.054 55.188 54.840 0.491 0.000 0.814 65 L CB 0.807 43.108 42.059 0.403 0.000 1.217 65 L HN 0.256 nan 8.230 nan 0.000 0.420 66 Y N 5.516 125.987 120.300 0.285 0.000 2.342 66 Y HA 0.612 5.161 4.550 -0.002 0.000 0.334 66 Y C -0.540 175.465 175.900 0.174 0.000 1.067 66 Y CA -0.076 58.124 58.100 0.166 0.000 1.128 66 Y CB 1.360 39.853 38.460 0.055 0.000 1.200 66 Y HN 0.600 nan 8.280 nan 0.000 0.464 67 Y N -0.985 119.401 120.300 0.144 0.000 2.624 67 Y HA 0.757 5.306 4.550 -0.002 0.000 0.334 67 Y C -1.014 174.955 175.900 0.115 0.000 1.155 67 Y CA -1.237 56.913 58.100 0.084 0.000 1.046 67 Y CB 1.765 40.275 38.460 0.082 0.000 1.316 67 Y HN 0.525 nan 8.280 nan 0.000 0.457 68 T N 0.818 115.503 114.554 0.218 0.000 2.889 68 T HA 0.323 4.672 4.350 -0.002 0.000 0.315 68 T C -1.560 173.104 174.700 -0.060 0.000 1.291 68 T CA -0.759 61.388 62.100 0.078 0.000 1.028 68 T CB 1.483 70.320 68.868 -0.052 0.000 1.235 68 T HN 0.792 nan 8.240 nan 0.000 0.491 69 E N 2.228 122.254 120.200 -0.289 0.000 2.373 69 E HA 0.483 4.831 4.350 -0.002 0.000 0.267 69 E C -0.687 175.836 176.600 -0.129 0.000 1.032 69 E CA -0.137 55.914 56.400 -0.581 0.000 0.889 69 E CB 0.513 29.877 29.700 -0.560 0.000 0.984 69 E HN 0.432 nan 8.360 nan 0.000 0.425 70 F N -1.468 118.250 119.950 -0.388 0.000 2.686 70 F HA 0.456 4.982 4.527 -0.002 0.000 0.311 70 F C -1.173 174.502 175.800 -0.208 0.000 1.128 70 F CA -1.429 56.408 58.000 -0.271 0.000 0.946 70 F CB 1.094 39.861 39.000 -0.389 0.000 1.336 70 F HN 0.060 nan 8.300 nan 0.000 0.457 71 T N 4.278 118.640 114.554 -0.319 0.000 2.842 71 T HA 0.479 4.828 4.350 -0.002 0.000 0.308 71 T C -2.756 171.695 174.700 -0.415 0.000 1.041 71 T CA -1.107 60.742 62.100 -0.418 0.000 0.964 71 T CB 1.114 69.877 68.868 -0.175 0.000 0.972 71 T HN 0.431 nan 8.240 nan 0.000 0.460 72 P HA 0.260 nan 4.420 nan 0.000 0.269 72 P C -0.121 177.195 177.300 0.027 0.000 1.215 72 P CA -0.194 62.776 63.100 -0.217 0.000 0.780 72 P CB 0.584 32.213 31.700 -0.119 0.000 0.898 73 T N -3.205 111.460 114.554 0.184 0.000 2.864 73 T HA 0.258 4.607 4.350 -0.002 0.000 0.289 73 T C 1.025 175.817 174.700 0.153 0.000 1.082 73 T CA -0.700 61.478 62.100 0.131 0.000 1.009 73 T CB 1.678 70.615 68.868 0.114 0.000 1.234 73 T HN 0.427 nan 8.240 nan 0.000 0.526 74 E N 0.380 120.638 120.200 0.095 0.000 2.085 74 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 74 E C 1.546 178.200 176.600 0.089 0.000 0.994 74 E CA 1.323 57.769 56.400 0.078 0.000 0.801 74 E CB 0.016 29.745 29.700 0.047 0.000 0.743 74 E HN 0.618 nan 8.360 nan 0.000 0.453 75 K N -0.061 120.392 120.400 0.088 0.000 2.354 75 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 75 K C -0.205 176.442 176.600 0.078 0.000 1.045 75 K CA -0.186 56.143 56.287 0.070 0.000 1.026 75 K CB 0.548 33.074 32.500 0.042 0.000 0.866 75 K HN 0.055 nan 8.250 nan 0.000 0.530 76 D N 2.736 123.206 120.400 0.117 0.000 2.425 76 D HA 0.023 4.661 4.640 -0.002 0.000 0.247 76 D C -0.318 176.026 176.300 0.073 0.000 1.147 76 D CA 0.690 54.721 54.000 0.051 0.000 0.879 76 D CB 0.867 41.722 40.800 0.091 0.000 1.179 76 D HN 0.080 nan 8.370 nan 0.000 0.456 77 E N 1.380 121.521 120.200 -0.098 0.000 2.191 77 E HA 0.365 4.714 4.350 -0.002 0.000 0.278 77 E C -0.790 175.697 176.600 -0.188 0.000 0.972 77 E CA -0.609 55.798 56.400 0.011 0.000 0.804 77 E CB 1.312 31.019 29.700 0.013 0.000 1.110 77 E HN 0.344 nan 8.360 nan 0.000 0.394 78 Y N 0.424 120.889 120.300 0.275 0.000 2.562 78 Y HA 0.728 5.277 4.550 -0.002 0.000 0.343 78 Y C 0.035 176.032 175.900 0.161 0.000 1.025 78 Y CA -0.764 57.432 58.100 0.160 0.000 1.082 78 Y CB 2.264 40.752 38.460 0.047 0.000 1.264 78 Y HN 0.600 nan 8.280 nan 0.000 0.478 79 A N 0.320 123.270 122.820 0.217 0.000 2.599 79 A HA 0.685 5.003 4.320 -0.002 0.000 0.290 79 A C -1.903 175.720 177.584 0.066 0.000 1.101 79 A CA -0.743 51.380 52.037 0.143 0.000 0.674 79 A CB 1.123 20.179 19.000 0.093 0.000 1.277 79 A HN 0.852 nan 8.150 nan 0.000 0.419 80 c N 0.561 119.187 118.600 0.043 0.000 2.455 80 c HA 0.887 5.456 4.570 -0.002 0.000 0.320 80 c C -0.162 173.911 174.090 -0.029 0.000 1.226 80 c CA -0.460 55.861 56.329 -0.013 0.000 1.569 80 c CB 0.806 43.312 42.510 -0.008 0.000 2.200 80 c HN 0.964 nan 8.230 nan 0.000 0.491 81 R N 4.469 124.926 120.500 -0.072 0.000 2.480 81 R HA 0.795 5.134 4.340 -0.002 0.000 0.306 81 R C -1.918 174.308 176.300 -0.125 0.000 0.958 81 R CA -0.349 55.706 56.100 -0.074 0.000 0.861 81 R CB 1.566 31.830 30.300 -0.061 0.000 1.171 81 R HN 0.652 nan 8.270 nan 0.000 0.445 82 V N 4.069 123.915 119.914 -0.113 0.000 2.588 82 V HA 0.426 4.544 4.120 -0.002 0.000 0.304 82 V C -0.793 175.237 176.094 -0.107 0.000 1.042 82 V CA -0.929 61.278 62.300 -0.156 0.000 0.877 82 V CB 1.930 33.654 31.823 -0.165 0.000 0.996 82 V HN 0.778 nan 8.190 nan 0.000 0.425 83 N N 2.212 120.845 118.700 -0.111 0.000 2.240 83 N HA 0.590 5.329 4.740 -0.002 0.000 0.302 83 N C -1.272 174.233 175.510 -0.008 0.000 1.106 83 N CA -0.460 52.558 53.050 -0.053 0.000 0.778 83 N CB 1.736 40.191 38.487 -0.054 0.000 1.431 83 N HN 0.896 nan 8.380 nan 0.000 0.479 84 H N 1.586 120.596 119.070 -0.100 0.000 3.037 84 H HA 0.158 4.713 4.556 -0.001 0.000 0.336 84 H C -0.103 175.206 175.328 -0.032 0.000 1.323 84 H CA -0.506 55.492 56.048 -0.083 0.000 1.159 84 H CB 1.492 31.191 29.762 -0.105 0.000 1.882 84 H HN 0.297 nan 8.280 nan 0.000 0.535 85 V N 2.812 122.448 119.914 -0.462 0.000 2.546 85 V HA -0.233 3.886 4.120 -0.002 0.000 0.254 85 V C 2.128 178.201 176.094 -0.036 0.000 1.076 85 V CA 3.120 65.282 62.300 -0.231 0.000 1.087 85 V CB -0.622 31.040 31.823 -0.269 0.000 0.674 85 V HN 0.895 nan 8.190 nan 0.000 0.470 86 T N -2.133 112.503 114.554 0.137 0.000 3.085 86 T HA 0.134 4.482 4.350 -0.002 0.000 0.263 86 T C 0.591 175.359 174.700 0.114 0.000 1.127 86 T CA 0.252 62.461 62.100 0.181 0.000 1.103 86 T CB -0.379 68.665 68.868 0.293 0.000 0.921 86 T HN 0.377 nan 8.240 nan 0.000 0.510 87 L N 2.656 123.936 121.223 0.096 0.000 2.265 87 L HA 0.404 4.743 4.340 -0.002 0.000 0.289 87 L C 1.643 178.526 176.870 0.023 0.000 1.033 87 L CA -0.671 54.200 54.840 0.051 0.000 0.814 87 L CB 1.566 43.651 42.059 0.043 0.000 1.203 87 L HN 0.180 nan 8.230 nan 0.000 0.423 88 S N 2.063 117.774 115.700 0.018 0.000 2.402 88 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 88 S C 0.516 175.116 174.600 0.001 0.000 1.021 88 S CA 0.428 58.632 58.200 0.008 0.000 0.974 88 S CB -0.144 63.062 63.200 0.009 0.000 0.800 88 S HN 0.759 nan 8.310 nan 0.000 0.484 89 Q N -0.177 119.624 119.800 0.002 0.000 2.456 89 Q HA 0.662 5.000 4.340 -0.002 0.000 0.284 89 Q C -3.482 172.514 176.000 -0.006 0.000 1.061 89 Q CA -2.727 53.073 55.803 -0.004 0.000 0.799 89 Q CB 0.866 29.602 28.738 -0.003 0.000 1.445 89 Q HN -0.038 nan 8.270 nan 0.000 0.411 90 P HA 0.043 nan 4.420 nan 0.000 0.266 90 P C -1.144 176.145 177.300 -0.017 0.000 1.195 90 P CA -0.177 62.909 63.100 -0.023 0.000 0.768 90 P CB 0.457 32.137 31.700 -0.033 0.000 0.838 91 K N 3.436 123.824 120.400 -0.021 0.000 2.211 91 K HA 0.441 4.760 4.320 -0.002 0.000 0.275 91 K C -0.939 175.652 176.600 -0.015 0.000 1.024 91 K CA -0.167 56.112 56.287 -0.012 0.000 0.887 91 K CB -0.005 32.488 32.500 -0.012 0.000 1.084 91 K HN 0.329 nan 8.250 nan 0.000 0.463 92 I N 4.762 125.331 120.570 -0.000 0.000 2.378 92 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 92 I C -0.887 175.247 176.117 0.028 0.000 0.992 92 I CA -1.221 60.084 61.300 0.008 0.000 1.154 92 I CB 1.911 39.916 38.000 0.009 0.000 1.315 92 I HN 0.225 nan 8.210 nan 0.000 0.448 93 V N 6.718 126.658 119.914 0.043 0.000 2.378 93 V HA 0.306 4.425 4.120 -0.002 0.000 0.288 93 V C 0.092 176.252 176.094 0.110 0.000 1.016 93 V CA -0.971 61.373 62.300 0.073 0.000 0.840 93 V CB 1.479 33.353 31.823 0.084 0.000 0.994 93 V HN 0.629 nan 8.190 nan 0.000 0.431 94 K N 3.249 123.719 120.400 0.117 0.000 2.270 94 K HA 0.158 4.477 4.320 -0.002 0.000 0.276 94 K C -0.471 176.277 176.600 0.247 0.000 1.023 94 K CA -0.431 55.954 56.287 0.163 0.000 0.955 94 K CB 1.093 33.662 32.500 0.115 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 3.889 125.253 121.300 0.105 0.000 2.303 95 W HA 0.023 4.681 4.660 -0.002 0.000 0.318 95 W C -0.450 176.145 176.519 0.127 0.000 1.362 95 W CA -0.062 57.357 57.345 0.124 0.000 1.234 95 W CB 0.367 29.916 29.460 0.147 0.000 1.248 95 W HN 0.435 nan 8.180 nan 0.000 0.546 96 D N 5.669 125.907 120.400 -0.270 0.000 2.462 96 D HA 0.167 4.806 4.640 -0.002 0.000 0.245 96 D C 0.426 176.337 176.300 -0.649 0.000 1.122 96 D CA -0.704 53.060 54.000 -0.392 0.000 0.864 96 D CB 0.837 41.559 40.800 -0.130 0.000 1.098 96 D HN 0.566 nan 8.370 nan 0.000 0.541 97 R N 2.058 121.983 120.500 -0.958 0.000 4.825 97 R HA 0.134 4.473 4.340 -0.002 0.000 0.189 97 R C -0.195 175.971 176.300 -0.225 0.000 2.283 97 R CA 0.175 55.804 56.100 -0.786 0.000 1.847 97 R CB -0.078 29.735 30.300 -0.811 0.000 1.229 97 R HN 0.067 nan 8.270 nan 0.000 0.742 98 D N -0.401 119.919 120.400 -0.134 0.000 2.656 98 D HA 0.152 4.791 4.640 -0.002 0.000 0.384 98 D C -0.479 175.820 176.300 -0.002 0.000 1.347 98 D CA 0.098 54.072 54.000 -0.044 0.000 0.970 98 D CB 0.407 41.166 40.800 -0.069 0.000 1.549 98 D HN 0.317 nan 8.370 nan 0.000 0.401 99 M N 0.000 119.620 119.600 0.034 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.335 55.300 0.058 0.000 0.988 99 M CB 0.000 32.630 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411