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 2guo_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 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.619 32.600 0.032 0.000 1.302 1 I N 2.862 123.433 120.570 0.001 0.000 2.821 1 I HA -0.037 4.144 4.170 0.018 0.000 0.294 1 I C -0.275 175.893 176.117 0.086 0.000 1.210 1 I CA 0.924 62.226 61.300 0.003 0.000 1.430 1 I CB 0.159 38.102 38.000 -0.096 0.000 1.356 1 I HN 0.484 nan 8.210 nan 0.000 0.563 2 Q N 7.269 127.137 119.800 0.113 0.000 2.305 2 Q HA 0.588 4.939 4.340 0.018 0.000 0.271 2 Q C -1.169 174.953 176.000 0.204 0.000 1.046 2 Q CA -0.948 54.976 55.803 0.201 0.000 0.798 2 Q CB 2.766 31.600 28.738 0.160 0.000 1.286 2 Q HN 0.546 nan 8.270 nan 0.000 0.435 3 R N 1.045 121.719 120.500 0.290 0.000 2.561 3 R HA 0.460 4.811 4.340 0.018 0.000 0.297 3 R C -0.826 175.599 176.300 0.209 0.000 0.969 3 R CA -0.698 55.533 56.100 0.218 0.000 0.879 3 R CB 1.938 32.354 30.300 0.194 0.000 1.178 3 R HN 0.456 nan 8.270 nan 0.000 0.445 4 T N 4.900 119.535 114.554 0.134 0.000 2.884 4 T HA 0.161 4.521 4.350 0.018 0.000 0.298 4 T C -2.076 172.634 174.700 0.017 0.000 0.998 4 T CA -1.142 60.998 62.100 0.066 0.000 1.124 4 T CB 0.635 69.547 68.868 0.073 0.000 0.931 4 T HN 0.325 nan 8.240 nan 0.000 0.531 5 P HA 0.212 nan 4.420 nan 0.000 0.267 5 P C -0.636 176.671 177.300 0.011 0.000 1.205 5 P CA -0.473 62.603 63.100 -0.040 0.000 0.765 5 P CB 0.535 32.066 31.700 -0.283 0.000 0.828 6 K N 3.500 123.935 120.400 0.059 0.000 2.248 6 K HA 0.457 4.788 4.320 0.018 0.000 0.281 6 K C -0.041 176.594 176.600 0.058 0.000 1.054 6 K CA -0.297 56.024 56.287 0.057 0.000 0.903 6 K CB 0.137 32.680 32.500 0.072 0.000 1.077 6 K HN 0.403 nan 8.250 nan 0.000 0.474 7 I N 3.043 123.651 120.570 0.064 0.000 2.404 7 I HA 0.285 4.466 4.170 0.018 0.000 0.293 7 I C -0.271 175.935 176.117 0.147 0.000 0.992 7 I CA -0.586 60.764 61.300 0.083 0.000 1.149 7 I CB 1.573 39.599 38.000 0.044 0.000 1.315 7 I HN 0.311 nan 8.210 nan 0.000 0.446 8 Q N 5.507 125.450 119.800 0.239 0.000 2.323 8 Q HA 0.645 4.996 4.340 0.018 0.000 0.271 8 Q C -1.442 174.822 176.000 0.440 0.000 1.048 8 Q CA -0.867 55.129 55.803 0.322 0.000 0.792 8 Q CB 3.380 32.307 28.738 0.316 0.000 1.280 8 Q HN 0.391 nan 8.270 nan 0.000 0.441 9 V N 3.344 123.498 119.914 0.400 0.000 2.448 9 V HA 0.658 4.789 4.120 0.018 0.000 0.295 9 V C -1.039 175.351 176.094 0.494 0.000 1.025 9 V CA -0.735 61.757 62.300 0.319 0.000 0.859 9 V CB 0.339 32.304 31.823 0.236 0.000 0.988 9 V HN 0.767 nan 8.190 nan 0.000 0.431 10 Y N 1.505 121.879 120.300 0.125 0.000 2.677 10 Y HA 0.750 5.312 4.550 0.019 0.000 0.334 10 Y C -0.332 175.550 175.900 -0.031 0.000 1.196 10 Y CA -1.264 56.956 58.100 0.201 0.000 1.059 10 Y CB 0.935 39.505 38.460 0.183 0.000 1.315 10 Y HN 0.569 nan 8.280 nan 0.000 0.455 11 S N 1.132 116.954 115.700 0.203 0.000 2.617 11 S HA 0.417 4.898 4.470 0.018 0.000 0.283 11 S C 0.852 175.547 174.600 0.159 0.000 1.189 11 S CA -0.462 57.778 58.200 0.066 0.000 1.036 11 S CB 2.082 65.446 63.200 0.272 0.000 1.014 11 S HN 1.048 nan 8.310 nan 0.000 0.522 12 R N 0.818 121.335 120.500 0.029 0.000 2.081 12 R HA -0.080 4.271 4.340 0.018 0.000 0.235 12 R C 0.077 176.256 176.300 -0.203 0.000 1.131 12 R CA 1.301 57.319 56.100 -0.137 0.000 0.960 12 R CB -0.176 29.926 30.300 -0.329 0.000 0.856 12 R HN 0.788 nan 8.270 nan 0.000 0.436 13 H N -0.608 118.565 119.070 0.171 0.000 2.670 13 H HA 0.354 4.921 4.556 0.019 0.000 0.361 13 H C -2.349 173.080 175.328 0.168 0.000 1.169 13 H CA -2.924 53.207 56.048 0.139 0.000 1.198 13 H CB 1.247 31.076 29.762 0.111 0.000 1.700 13 H HN 0.029 nan 8.280 nan 0.000 0.542 14 P HA 0.036 nan 4.420 nan 0.000 0.262 14 P C -0.658 176.770 177.300 0.212 0.000 1.182 14 P CA 0.147 63.377 63.100 0.217 0.000 0.761 14 P CB 0.271 32.059 31.700 0.146 0.000 0.795 15 A N 3.111 126.082 122.820 0.252 0.000 2.327 15 A HA 0.446 4.777 4.320 0.018 0.000 0.283 15 A C 0.038 177.710 177.584 0.147 0.000 1.127 15 A CA -0.246 51.939 52.037 0.248 0.000 0.810 15 A CB 0.212 19.509 19.000 0.495 0.000 1.066 15 A HN 0.585 nan 8.150 nan 0.000 0.492 16 E N 2.596 122.843 120.200 0.079 0.000 2.278 16 E HA 0.205 4.566 4.350 0.018 0.000 0.272 16 E C -1.166 175.442 176.600 0.013 0.000 0.890 16 E CA -0.852 55.573 56.400 0.043 0.000 0.770 16 E CB 0.855 30.569 29.700 0.024 0.000 1.212 16 E HN 0.679 nan 8.360 nan 0.000 0.415 17 N N 2.291 121.006 118.700 0.025 0.000 2.411 17 N HA 0.109 4.860 4.740 0.018 0.000 0.261 17 N C 0.870 176.373 175.510 -0.012 0.000 1.248 17 N CA 1.777 54.836 53.050 0.014 0.000 0.885 17 N CB 0.991 39.496 38.487 0.029 0.000 1.062 17 N HN 0.894 nan 8.380 nan 0.000 0.471 18 G N 1.181 109.961 108.800 -0.034 0.000 2.176 18 G HA2 -0.296 3.675 3.960 0.018 0.000 0.253 18 G HA3 -0.296 3.675 3.960 0.018 0.000 0.253 18 G C 0.204 175.069 174.900 -0.059 0.000 0.979 18 G CA 0.405 45.483 45.100 -0.038 0.000 0.641 18 G HN 0.647 nan 8.290 nan 0.000 0.530 19 K N 1.463 121.815 120.400 -0.080 0.000 2.339 19 K HA 0.581 4.912 4.320 0.018 0.000 0.264 19 K C 0.905 177.424 176.600 -0.134 0.000 0.986 19 K CA 0.104 56.343 56.287 -0.080 0.000 0.866 19 K CB 0.956 33.427 32.500 -0.049 0.000 1.103 19 K HN 0.471 nan 8.250 nan 0.000 0.441 20 S N 3.501 119.128 115.700 -0.121 0.000 2.563 20 S HA 0.118 4.599 4.470 0.018 0.000 0.284 20 S C 0.047 174.583 174.600 -0.106 0.000 1.331 20 S CA -0.157 57.947 58.200 -0.160 0.000 1.047 20 S CB 0.564 63.692 63.200 -0.121 0.000 0.859 20 S HN 0.812 nan 8.310 nan 0.000 0.514 21 N N 0.342 118.948 118.700 -0.156 0.000 3.364 21 N HA 0.530 5.281 4.740 0.018 0.000 0.294 21 N C -2.194 173.347 175.510 0.051 0.000 1.562 21 N CA -0.727 52.358 53.050 0.060 0.000 0.862 21 N CB 0.903 39.357 38.487 -0.054 0.000 1.691 21 N HN 0.613 nan 8.380 nan 0.000 0.572 22 F N 0.740 120.819 119.950 0.214 0.000 2.556 22 F HA 0.514 5.052 4.527 0.018 0.000 0.314 22 F C -0.307 175.408 175.800 -0.143 0.000 1.106 22 F CA -0.729 57.323 58.000 0.088 0.000 0.911 22 F CB 1.696 40.679 39.000 -0.028 0.000 1.190 22 F HN 0.234 nan 8.300 nan 0.000 0.448 23 L N 4.951 125.938 121.223 -0.392 0.000 2.272 23 L HA 0.539 4.890 4.340 0.018 0.000 0.289 23 L C -0.934 175.655 176.870 -0.468 0.000 1.032 23 L CA -0.177 54.123 54.840 -0.901 0.000 0.810 23 L CB 0.393 41.481 42.059 -1.619 0.000 1.205 23 L HN 0.452 nan 8.230 nan 0.000 0.422 24 N N 3.641 122.003 118.700 -0.563 0.000 2.361 24 N HA 0.423 5.174 4.740 0.018 0.000 0.302 24 N C -1.451 173.837 175.510 -0.370 0.000 1.074 24 N CA -0.335 52.421 53.050 -0.490 0.000 0.850 24 N CB 1.967 39.843 38.487 -1.017 0.000 1.228 24 N HN 0.614 nan 8.380 nan 0.000 0.491 25 c N 3.355 121.930 118.600 -0.042 0.000 2.344 25 c HA 0.448 5.029 4.570 0.018 0.000 0.326 25 c C -1.063 173.220 174.090 0.321 0.000 1.201 25 c CA -0.722 55.673 56.329 0.110 0.000 1.410 25 c CB -1.189 41.359 42.510 0.063 0.000 2.070 25 c HN 0.671 nan 8.230 nan 0.000 0.445 26 Y N 6.387 126.854 120.300 0.277 0.000 2.331 26 Y HA 0.616 5.177 4.550 0.018 0.000 0.338 26 Y C -0.218 175.852 175.900 0.282 0.000 0.976 26 Y CA -0.682 57.618 58.100 0.333 0.000 1.137 26 Y CB 1.450 40.160 38.460 0.417 0.000 1.172 26 Y HN 0.656 nan 8.280 nan 0.000 0.478 27 V N 3.673 123.517 119.914 -0.117 0.000 2.409 27 V HA 0.888 5.019 4.120 0.018 0.000 0.291 27 V C -0.526 175.521 176.094 -0.078 0.000 1.020 27 V CA -0.374 61.891 62.300 -0.058 0.000 0.848 27 V CB 0.696 32.505 31.823 -0.022 0.000 0.990 27 V HN 0.827 nan 8.190 nan 0.000 0.430 28 S N 2.182 117.865 115.700 -0.028 0.000 2.661 28 S HA 0.910 5.391 4.470 0.018 0.000 0.285 28 S C 0.683 175.396 174.600 0.189 0.000 1.138 28 S CA -0.083 58.145 58.200 0.046 0.000 0.855 28 S CB 1.475 64.593 63.200 -0.137 0.000 1.136 28 S HN 2.637 nan 8.310 nan 0.000 0.484 29 G N 0.240 109.113 108.800 0.122 0.000 2.136 29 G HA2 -0.173 3.797 3.960 0.018 0.000 0.242 29 G HA3 -0.173 3.797 3.960 0.018 0.000 0.242 29 G C -0.248 174.746 174.900 0.157 0.000 0.989 29 G CA 0.401 45.565 45.100 0.107 0.000 0.682 29 G HN 1.557 nan 8.290 nan 0.000 0.522 30 F N -0.636 119.363 119.950 0.082 0.000 2.450 30 F HA 0.923 5.458 4.527 0.013 0.000 0.328 30 F C 0.106 176.079 175.800 0.289 0.000 1.068 30 F CA -1.714 56.312 58.000 0.043 0.000 1.007 30 F CB 1.410 40.257 39.000 -0.256 0.000 1.251 30 F HN 0.181 nan 8.300 nan 0.000 0.492 31 H N 1.004 120.352 119.070 0.464 0.000 3.123 31 H HA 0.299 4.866 4.556 0.018 0.000 0.346 31 H C -3.009 172.633 175.328 0.523 0.000 1.138 31 H CA -1.341 54.995 56.048 0.480 0.000 1.273 31 H CB 3.035 32.936 29.762 0.231 0.000 1.926 31 H HN 0.487 nan 8.280 nan 0.000 0.524 32 P HA 0.059 nan 4.420 nan 0.000 0.297 32 P C 0.565 177.999 177.300 0.224 0.000 1.303 32 P CA -0.186 63.019 63.100 0.175 0.000 0.753 32 P CB 0.881 32.660 31.700 0.132 0.000 1.281 33 S N -2.888 112.710 115.700 -0.169 0.000 2.528 33 S HA 0.033 4.514 4.470 0.018 0.000 0.219 33 S C 0.469 175.085 174.600 0.026 0.000 0.985 33 S CA 0.034 58.020 58.200 -0.357 0.000 0.914 33 S CB -0.697 61.831 63.200 -1.120 0.000 0.776 33 S HN 0.291 nan 8.310 nan 0.000 0.526 34 D N 1.818 122.222 120.400 0.008 0.000 2.371 34 D HA 0.468 5.118 4.640 0.018 0.000 0.256 34 D C -0.535 175.777 176.300 0.020 0.000 1.193 34 D CA 0.337 54.328 54.000 -0.016 0.000 0.881 34 D CB 1.058 41.823 40.800 -0.057 0.000 1.143 34 D HN 0.381 nan 8.370 nan 0.000 0.473 35 I N 1.041 121.586 120.570 -0.041 0.000 2.841 35 I HA 0.185 4.366 4.170 0.018 0.000 0.298 35 I C -1.301 174.729 176.117 -0.145 0.000 1.304 35 I CA -0.693 60.531 61.300 -0.126 0.000 1.019 35 I CB 2.135 39.877 38.000 -0.430 0.000 1.282 35 I HN 0.114 nan 8.210 nan 0.000 0.432 36 E N 5.530 125.629 120.200 -0.169 0.000 2.176 36 E HA 0.605 4.966 4.350 0.018 0.000 0.267 36 E C -1.536 174.899 176.600 -0.275 0.000 0.893 36 E CA -0.699 55.592 56.400 -0.183 0.000 0.761 36 E CB 2.761 32.386 29.700 -0.125 0.000 1.133 36 E HN 0.240 nan 8.360 nan 0.000 0.409 37 V N 3.415 123.073 119.914 -0.425 0.000 2.525 37 V HA 0.316 4.447 4.120 0.018 0.000 0.299 37 V C -0.927 174.875 176.094 -0.487 0.000 1.034 37 V CA -0.895 61.054 62.300 -0.585 0.000 0.863 37 V CB 1.847 32.968 31.823 -1.169 0.000 0.999 37 V HN 0.669 nan 8.190 nan 0.000 0.423 38 D N 4.071 124.305 120.400 -0.276 0.000 2.481 38 D HA 0.591 5.242 4.640 0.018 0.000 0.244 38 D C -0.554 175.677 176.300 -0.115 0.000 1.057 38 D CA -0.337 53.564 54.000 -0.164 0.000 0.848 38 D CB 2.937 43.679 40.800 -0.097 0.000 1.388 38 D HN 0.297 nan 8.370 nan 0.000 0.475 39 L N 1.641 122.824 121.223 -0.066 0.000 2.312 39 L HA 0.450 4.801 4.340 0.018 0.000 0.281 39 L C -0.237 176.635 176.870 0.003 0.000 1.070 39 L CA -0.597 54.222 54.840 -0.033 0.000 0.805 39 L CB 0.838 42.871 42.059 -0.043 0.000 1.174 39 L HN 0.114 nan 8.230 nan 0.000 0.434 40 L N 3.802 125.046 121.223 0.034 0.000 2.346 40 L HA 0.571 4.922 4.340 0.018 0.000 0.274 40 L C -0.396 176.506 176.870 0.053 0.000 1.007 40 L CA -0.704 54.155 54.840 0.032 0.000 0.818 40 L CB 2.024 44.089 42.059 0.010 0.000 1.284 40 L HN 0.501 nan 8.230 nan 0.000 0.424 41 K N 2.960 123.344 120.400 -0.027 0.000 2.502 41 K HA 0.283 4.614 4.320 0.018 0.000 0.254 41 K C -0.516 175.977 176.600 -0.179 0.000 0.947 41 K CA -0.507 55.648 56.287 -0.221 0.000 0.834 41 K CB 0.774 33.211 32.500 -0.105 0.000 1.112 41 K HN 0.656 nan 8.250 nan 0.000 0.427 42 N N 3.230 121.798 118.700 -0.220 0.000 2.716 42 N HA -0.227 4.524 4.740 0.018 0.000 0.250 42 N C 0.567 176.038 175.510 -0.064 0.000 1.033 42 N CA 1.568 54.547 53.050 -0.118 0.000 0.727 42 N CB -1.266 37.160 38.487 -0.102 0.000 0.950 42 N HN 1.123 nan 8.380 nan 0.000 0.541 43 G N -1.180 107.590 108.800 -0.050 0.000 2.179 43 G HA2 -0.334 3.637 3.960 0.018 0.000 0.260 43 G HA3 -0.334 3.637 3.960 0.018 0.000 0.260 43 G C -0.169 174.717 174.900 -0.023 0.000 0.977 43 G CA 0.728 45.812 45.100 -0.027 0.000 0.641 43 G HN 0.589 nan 8.290 nan 0.000 0.533 44 E N 0.204 120.388 120.200 -0.027 0.000 2.191 44 E HA 0.432 4.793 4.350 0.018 0.000 0.278 44 E C 0.477 177.071 176.600 -0.010 0.000 0.972 44 E CA -0.948 55.441 56.400 -0.017 0.000 0.804 44 E CB 1.330 31.020 29.700 -0.016 0.000 1.110 44 E HN 0.317 nan 8.360 nan 0.000 0.394 45 R N 3.187 123.681 120.500 -0.009 0.000 2.484 45 R HA 0.054 4.405 4.340 0.018 0.000 0.293 45 R C -0.391 175.912 176.300 0.004 0.000 1.023 45 R CA -0.034 56.062 56.100 -0.007 0.000 1.037 45 R CB 0.134 30.426 30.300 -0.013 0.000 0.951 45 R HN 0.486 nan 8.270 nan 0.000 0.418 46 I N 5.205 125.782 120.570 0.013 0.000 2.396 46 I HA -0.014 4.167 4.170 0.018 0.000 0.289 46 I C 1.109 177.233 176.117 0.012 0.000 1.056 46 I CA 0.196 61.509 61.300 0.022 0.000 1.365 46 I CB 1.402 39.422 38.000 0.034 0.000 1.407 46 I HN 0.729 nan 8.210 nan 0.000 0.509 47 E N 5.327 125.533 120.200 0.011 0.000 2.230 47 E HA -0.081 4.280 4.350 0.018 0.000 0.192 47 E C 0.533 177.136 176.600 0.006 0.000 0.987 47 E CA 0.508 56.913 56.400 0.009 0.000 0.841 47 E CB 0.147 29.852 29.700 0.007 0.000 0.783 47 E HN 0.505 nan 8.360 nan 0.000 0.481 48 K N 1.655 122.055 120.400 0.001 0.000 2.502 48 K HA 0.215 4.546 4.320 0.018 0.000 0.244 48 K C -0.547 176.034 176.600 -0.031 0.000 1.249 48 K CA -0.006 56.274 56.287 -0.011 0.000 1.193 48 K CB 0.341 32.837 32.500 -0.007 0.000 1.674 48 K HN -0.173 nan 8.250 nan 0.000 0.302 49 V N 1.634 121.530 119.914 -0.030 0.000 2.513 49 V HA 0.279 4.410 4.120 0.018 0.000 0.299 49 V C -0.066 175.948 176.094 -0.134 0.000 1.035 49 V CA -0.772 61.491 62.300 -0.061 0.000 0.889 49 V CB 1.790 33.630 31.823 0.028 0.000 0.988 49 V HN 0.540 nan 8.190 nan 0.000 0.440 50 E N 2.156 122.113 120.200 -0.404 0.000 2.235 50 E HA 0.669 5.030 4.350 0.018 0.000 0.265 50 E C -1.366 174.850 176.600 -0.640 0.000 0.940 50 E CA -0.709 55.346 56.400 -0.576 0.000 0.819 50 E CB 2.256 31.475 29.700 -0.802 0.000 1.206 50 E HN 0.965 nan 8.360 nan 0.000 0.409 51 H N -2.288 116.492 119.070 -0.484 0.000 2.946 51 H HA 0.468 5.036 4.556 0.019 0.000 0.365 51 H C -0.717 174.521 175.328 -0.151 0.000 1.197 51 H CA -1.068 54.681 56.048 -0.497 0.000 1.131 51 H CB 0.919 30.009 29.762 -1.120 0.000 1.849 51 H HN 0.399 nan 8.280 nan 0.000 0.555 52 S N 0.456 116.202 115.700 0.077 0.000 2.624 52 S HA 0.145 4.626 4.470 0.018 0.000 0.263 52 S C -0.324 174.336 174.600 0.100 0.000 1.287 52 S CA -0.848 57.416 58.200 0.106 0.000 0.990 52 S CB 0.492 63.801 63.200 0.181 0.000 0.950 52 S HN 0.671 nan 8.310 nan 0.000 0.561 53 D N 0.923 121.355 120.400 0.053 0.000 2.350 53 D HA 0.185 4.836 4.640 0.018 0.000 0.249 53 D C 0.078 176.396 176.300 0.029 0.000 1.119 53 D CA -0.304 53.723 54.000 0.046 0.000 0.886 53 D CB 0.592 41.401 40.800 0.015 0.000 1.195 53 D HN 0.482 nan 8.370 nan 0.000 0.437 54 L N 2.203 123.447 121.223 0.034 0.000 2.601 54 L HA 0.036 4.387 4.340 0.018 0.000 0.277 54 L C 0.266 177.112 176.870 -0.041 0.000 1.219 54 L CA 1.120 55.956 54.840 -0.006 0.000 0.915 54 L CB 0.233 42.287 42.059 -0.008 0.000 1.160 54 L HN 0.287 nan 8.230 nan 0.000 0.494 55 S N 3.534 119.107 115.700 -0.211 0.000 2.776 55 S HA 0.881 5.362 4.470 0.018 0.000 0.292 55 S C -1.223 173.175 174.600 -0.337 0.000 1.187 55 S CA -0.429 57.558 58.200 -0.354 0.000 0.834 55 S CB 0.921 63.773 63.200 -0.581 0.000 1.199 55 S HN 0.532 nan 8.310 nan 0.000 0.514 56 F N -0.695 119.117 119.950 -0.230 0.000 2.662 56 F HA 0.834 5.371 4.527 0.017 0.000 0.312 56 F C -0.258 175.607 175.800 0.109 0.000 1.113 56 F CA -0.909 57.013 58.000 -0.130 0.000 0.951 56 F CB 0.852 39.663 39.000 -0.315 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.254 116.146 115.700 0.320 0.000 2.694 57 S HA 0.349 4.830 4.470 0.018 0.000 0.278 57 S C 0.772 175.368 174.600 -0.007 0.000 1.152 57 S CA -0.938 57.347 58.200 0.142 0.000 1.010 57 S CB 1.213 64.468 63.200 0.090 0.000 1.104 57 S HN 0.696 nan 8.310 nan 0.000 0.547 58 K N 0.947 121.278 120.400 -0.116 0.000 2.283 58 K HA -0.092 4.239 4.320 0.018 0.000 0.202 58 K C 0.675 177.023 176.600 -0.420 0.000 1.048 58 K CA 1.288 57.416 56.287 -0.265 0.000 0.948 58 K CB -0.172 32.221 32.500 -0.179 0.000 0.742 58 K HN 0.584 nan 8.250 nan 0.000 0.458 59 D N -1.459 118.791 120.400 -0.250 0.000 2.342 59 D HA -0.091 4.560 4.640 0.018 0.000 0.221 59 D C -0.230 176.026 176.300 -0.073 0.000 1.101 59 D CA -0.259 53.628 54.000 -0.188 0.000 0.837 59 D CB -0.365 40.408 40.800 -0.045 0.000 0.938 59 D HN 0.332 nan 8.370 nan 0.000 0.508 60 W N 0.222 121.494 121.300 -0.046 0.000 1.828 60 W HA -0.279 4.388 4.660 0.013 0.000 0.253 60 W C 0.397 176.699 176.519 -0.361 0.000 1.019 60 W CA 0.464 57.660 57.345 -0.250 0.000 0.447 60 W CB -2.472 26.784 29.460 -0.341 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.614 116.297 115.700 -0.028 0.000 2.580 61 S HA 0.636 5.117 4.470 0.018 0.000 0.274 61 S C -0.138 174.294 174.600 -0.280 0.000 1.329 61 S CA -0.708 57.427 58.200 -0.108 0.000 1.036 61 S CB 0.897 64.107 63.200 0.017 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.648 121.407 119.950 -0.318 0.000 2.380 62 F HA 0.534 5.072 4.527 0.019 0.000 0.325 62 F C 0.297 175.754 175.800 -0.573 0.000 1.136 62 F CA -0.558 57.080 58.000 -0.603 0.000 1.171 62 F CB 0.607 38.951 39.000 -1.093 0.000 1.230 62 F HN 0.753 nan 8.300 nan 0.000 0.554 63 Y N -0.546 119.702 120.300 -0.086 0.000 2.562 63 Y HA 0.851 5.411 4.550 0.016 0.000 0.345 63 Y C -1.934 174.077 175.900 0.185 0.000 1.045 63 Y CA -1.766 56.341 58.100 0.010 0.000 1.028 63 Y CB 1.326 39.786 38.460 0.001 0.000 1.297 63 Y HN 0.475 nan 8.280 nan 0.000 0.463 64 L N 3.313 124.767 121.223 0.386 0.000 2.505 64 L HA 0.493 4.844 4.340 0.018 0.000 0.259 64 L C -1.802 175.342 176.870 0.456 0.000 0.952 64 L CA -1.027 54.040 54.840 0.378 0.000 0.840 64 L CB 2.684 44.992 42.059 0.415 0.000 1.358 64 L HN 0.762 nan 8.230 nan 0.000 0.409 65 L N 2.373 123.863 121.223 0.446 0.000 2.325 65 L HA 0.535 4.886 4.340 0.018 0.000 0.281 65 L C -1.427 175.646 176.870 0.338 0.000 1.004 65 L CA 0.100 55.239 54.840 0.500 0.000 0.823 65 L CB 1.068 43.392 42.059 0.441 0.000 1.236 65 L HN 0.296 nan 8.230 nan 0.000 0.415 66 Y N 5.246 125.713 120.300 0.278 0.000 2.361 66 Y HA 0.623 5.183 4.550 0.017 0.000 0.332 66 Y C -0.675 175.331 175.900 0.176 0.000 1.101 66 Y CA -0.269 57.935 58.100 0.174 0.000 1.137 66 Y CB 1.582 40.079 38.460 0.061 0.000 1.207 66 Y HN 0.624 nan 8.280 nan 0.000 0.463 67 Y N -0.844 119.529 120.300 0.121 0.000 2.581 67 Y HA 0.743 5.304 4.550 0.017 0.000 0.337 67 Y C -1.050 174.893 175.900 0.072 0.000 1.108 67 Y CA -1.120 57.008 58.100 0.046 0.000 1.033 67 Y CB 1.860 40.337 38.460 0.029 0.000 1.318 67 Y HN 0.520 nan 8.280 nan 0.000 0.459 68 T N 1.161 115.805 114.554 0.150 0.000 2.894 68 T HA 0.266 4.627 4.350 0.018 0.000 0.309 68 T C -1.633 173.054 174.700 -0.023 0.000 1.208 68 T CA -0.694 61.438 62.100 0.052 0.000 1.016 68 T CB 1.670 70.501 68.868 -0.063 0.000 1.192 68 T HN 0.935 nan 8.240 nan 0.000 0.491 69 E N 2.841 122.915 120.200 -0.210 0.000 2.360 69 E HA 0.500 4.861 4.350 0.018 0.000 0.269 69 E C -0.909 175.587 176.600 -0.173 0.000 1.022 69 E CA -0.463 55.581 56.400 -0.593 0.000 0.887 69 E CB 0.348 29.691 29.700 -0.595 0.000 0.990 69 E HN 0.436 nan 8.360 nan 0.000 0.426 70 F N 0.677 120.363 119.950 -0.440 0.000 2.668 70 F HA 0.514 5.053 4.527 0.019 0.000 0.309 70 F C -1.540 174.106 175.800 -0.255 0.000 1.117 70 F CA -1.329 56.474 58.000 -0.327 0.000 0.951 70 F CB 1.434 40.134 39.000 -0.500 0.000 1.323 70 F HN 0.146 nan 8.300 nan 0.000 0.451 71 T N 3.595 117.942 114.554 -0.345 0.000 2.864 71 T HA 0.486 4.847 4.350 0.018 0.000 0.310 71 T C -2.854 171.617 174.700 -0.382 0.000 1.040 71 T CA -1.145 60.706 62.100 -0.415 0.000 0.977 71 T CB 1.165 69.933 68.868 -0.167 0.000 0.976 71 T HN 0.366 nan 8.240 nan 0.000 0.459 72 P HA 0.213 nan 4.420 nan 0.000 0.265 72 P C 0.030 177.353 177.300 0.038 0.000 1.193 72 P CA -0.074 62.915 63.100 -0.186 0.000 0.765 72 P CB 0.439 32.060 31.700 -0.132 0.000 0.823 73 T N -1.806 112.856 114.554 0.180 0.000 2.888 73 T HA 0.336 4.697 4.350 0.018 0.000 0.288 73 T C 1.030 175.816 174.700 0.143 0.000 1.063 73 T CA -0.534 61.641 62.100 0.124 0.000 1.010 73 T CB 1.622 70.553 68.868 0.105 0.000 1.214 73 T HN 0.205 nan 8.240 nan 0.000 0.533 74 E N 1.080 121.333 120.200 0.088 0.000 2.085 74 E HA -0.187 4.174 4.350 0.018 0.000 0.194 74 E C 1.870 178.513 176.600 0.072 0.000 0.994 74 E CA 2.250 58.691 56.400 0.069 0.000 0.801 74 E CB -0.255 29.470 29.700 0.041 0.000 0.743 74 E HN 0.793 nan 8.360 nan 0.000 0.453 75 K N -0.604 119.837 120.400 0.068 0.000 2.211 75 K HA 0.058 4.389 4.320 0.018 0.000 0.201 75 K C -0.053 176.575 176.600 0.048 0.000 1.052 75 K CA 0.513 56.829 56.287 0.048 0.000 0.973 75 K CB 0.061 32.579 32.500 0.030 0.000 0.766 75 K HN -0.064 nan 8.250 nan 0.000 0.466 76 D N 2.630 123.075 120.400 0.075 0.000 2.351 76 D HA 0.117 4.768 4.640 0.018 0.000 0.251 76 D C -0.794 175.505 176.300 -0.001 0.000 1.137 76 D CA 0.189 54.182 54.000 -0.012 0.000 0.879 76 D CB 1.337 42.128 40.800 -0.014 0.000 1.181 76 D HN 0.191 nan 8.370 nan 0.000 0.448 77 E N 1.350 121.472 120.200 -0.129 0.000 2.175 77 E HA 0.330 4.691 4.350 0.018 0.000 0.278 77 E C -0.833 175.659 176.600 -0.179 0.000 0.969 77 E CA -0.583 55.808 56.400 -0.014 0.000 0.796 77 E CB 1.198 30.901 29.700 0.005 0.000 1.104 77 E HN 0.326 nan 8.360 nan 0.000 0.395 78 Y N 0.810 121.277 120.300 0.279 0.000 2.509 78 Y HA 0.732 5.292 4.550 0.017 0.000 0.341 78 Y C 0.099 176.104 175.900 0.174 0.000 1.038 78 Y CA -0.730 57.481 58.100 0.186 0.000 1.089 78 Y CB 2.191 40.722 38.460 0.118 0.000 1.241 78 Y HN 0.579 nan 8.280 nan 0.000 0.468 79 A N 0.545 123.502 122.820 0.229 0.000 2.610 79 A HA 0.674 5.005 4.320 0.018 0.000 0.291 79 A C -1.908 175.720 177.584 0.075 0.000 1.086 79 A CA -0.731 51.395 52.037 0.148 0.000 0.677 79 A CB 1.124 20.182 19.000 0.098 0.000 1.278 79 A HN 0.812 nan 8.150 nan 0.000 0.414 80 c N 0.680 119.311 118.600 0.052 0.000 2.379 80 c HA 0.836 5.417 4.570 0.018 0.000 0.323 80 c C -0.003 174.075 174.090 -0.020 0.000 1.262 80 c CA -0.458 55.869 56.329 -0.003 0.000 1.581 80 c CB 0.497 43.008 42.510 0.002 0.000 2.221 80 c HN 0.889 nan 8.230 nan 0.000 0.497 81 R N 4.651 125.116 120.500 -0.058 0.000 2.343 81 R HA 0.766 5.117 4.340 0.018 0.000 0.320 81 R C -1.719 174.516 176.300 -0.108 0.000 0.956 81 R CA -0.300 55.762 56.100 -0.063 0.000 0.836 81 R CB 1.236 31.504 30.300 -0.053 0.000 1.151 81 R HN 0.641 nan 8.270 nan 0.000 0.450 82 V N 4.370 124.226 119.914 -0.097 0.000 2.588 82 V HA 0.414 4.545 4.120 0.018 0.000 0.304 82 V C -0.647 175.391 176.094 -0.094 0.000 1.042 82 V CA -0.965 61.255 62.300 -0.133 0.000 0.877 82 V CB 1.821 33.559 31.823 -0.142 0.000 0.996 82 V HN 0.750 nan 8.190 nan 0.000 0.425 83 N N 2.250 120.890 118.700 -0.099 0.000 2.265 83 N HA 0.595 5.346 4.740 0.018 0.000 0.300 83 N C -1.282 174.218 175.510 -0.016 0.000 1.148 83 N CA -0.424 52.595 53.050 -0.051 0.000 0.772 83 N CB 1.918 40.371 38.487 -0.057 0.000 1.434 83 N HN 0.928 nan 8.380 nan 0.000 0.481 84 H N 1.030 120.036 119.070 -0.106 0.000 3.024 84 H HA 0.121 4.688 4.556 0.018 0.000 0.324 84 H C -0.288 175.015 175.328 -0.043 0.000 1.347 84 H CA -0.451 55.537 56.048 -0.099 0.000 1.182 84 H CB 1.294 30.979 29.762 -0.127 0.000 1.889 84 H HN 0.265 nan 8.280 nan 0.000 0.528 85 V N 2.724 122.311 119.914 -0.545 0.000 2.594 85 V HA -0.187 3.944 4.120 0.018 0.000 0.253 85 V C 2.021 178.073 176.094 -0.070 0.000 1.069 85 V CA 2.941 65.081 62.300 -0.267 0.000 1.082 85 V CB -0.592 31.064 31.823 -0.277 0.000 0.680 85 V HN 0.867 nan 8.190 nan 0.000 0.469 86 T N -1.990 112.622 114.554 0.096 0.000 3.113 86 T HA 0.189 4.550 4.350 0.018 0.000 0.256 86 T C 0.511 175.274 174.700 0.106 0.000 1.131 86 T CA 0.192 62.390 62.100 0.164 0.000 1.074 86 T CB -0.351 68.687 68.868 0.284 0.000 0.944 86 T HN 0.358 nan 8.240 nan 0.000 0.516 87 L N 2.116 123.389 121.223 0.084 0.000 2.313 87 L HA 0.424 4.775 4.340 0.018 0.000 0.283 87 L C 1.425 178.308 176.870 0.021 0.000 1.013 87 L CA -0.759 54.111 54.840 0.049 0.000 0.816 87 L CB 1.908 43.995 42.059 0.045 0.000 1.236 87 L HN 0.142 nan 8.230 nan 0.000 0.419 88 S N 1.248 116.958 115.700 0.016 0.000 2.453 88 S HA -0.013 4.468 4.470 0.018 0.000 0.231 88 S C 0.446 175.045 174.600 -0.001 0.000 1.005 88 S CA 0.097 58.300 58.200 0.006 0.000 0.949 88 S CB -0.074 63.131 63.200 0.007 0.000 0.774 88 S HN 0.737 nan 8.310 nan 0.000 0.510 89 Q N -0.325 119.475 119.800 0.000 0.000 2.482 89 Q HA 0.538 4.889 4.340 0.018 0.000 0.286 89 Q C -3.540 172.456 176.000 -0.008 0.000 1.007 89 Q CA -2.565 53.234 55.803 -0.006 0.000 0.801 89 Q CB 0.421 29.157 28.738 -0.004 0.000 1.455 89 Q HN -0.052 nan 8.270 nan 0.000 0.398 90 P HA 0.031 nan 4.420 nan 0.000 0.264 90 P C -0.964 176.327 177.300 -0.014 0.000 1.183 90 P CA 0.026 63.113 63.100 -0.022 0.000 0.763 90 P CB 0.378 32.060 31.700 -0.030 0.000 0.807 91 K N 3.892 124.282 120.400 -0.016 0.000 2.227 91 K HA 0.381 4.712 4.320 0.018 0.000 0.280 91 K C -0.761 175.834 176.600 -0.008 0.000 1.041 91 K CA -0.113 56.170 56.287 -0.007 0.000 0.905 91 K CB 0.013 32.511 32.500 -0.003 0.000 1.068 91 K HN 0.341 nan 8.250 nan 0.000 0.470 92 I N 5.244 125.816 120.570 0.004 0.000 2.321 92 I HA 0.260 4.441 4.170 0.018 0.000 0.291 92 I C -0.768 175.368 176.117 0.032 0.000 0.998 92 I CA -1.233 60.075 61.300 0.012 0.000 1.227 92 I CB 1.679 39.686 38.000 0.012 0.000 1.368 92 I HN 0.278 nan 8.210 nan 0.000 0.466 93 V N 6.995 126.937 119.914 0.047 0.000 2.384 93 V HA 0.290 4.421 4.120 0.018 0.000 0.287 93 V C 0.098 176.258 176.094 0.109 0.000 1.020 93 V CA -0.943 61.402 62.300 0.075 0.000 0.850 93 V CB 1.583 33.458 31.823 0.085 0.000 0.987 93 V HN 0.645 nan 8.190 nan 0.000 0.436 94 K N 3.356 123.827 120.400 0.117 0.000 2.249 94 K HA 0.188 4.519 4.320 0.018 0.000 0.280 94 K C -0.469 176.275 176.600 0.241 0.000 1.033 94 K CA -0.482 55.902 56.287 0.161 0.000 0.946 94 K CB 1.066 33.633 32.500 0.111 0.000 1.005 94 K HN 0.669 nan 8.250 nan 0.000 0.469 95 W N 4.236 125.600 121.300 0.106 0.000 2.397 95 W HA -0.024 4.646 4.660 0.016 0.000 0.327 95 W C -0.412 176.184 176.519 0.128 0.000 1.421 95 W CA 0.097 57.517 57.345 0.125 0.000 1.288 95 W CB 0.193 29.746 29.460 0.155 0.000 1.312 95 W HN 0.443 nan 8.180 nan 0.000 0.559 96 D N 6.214 126.458 120.400 -0.260 0.000 2.453 96 D HA 0.159 4.810 4.640 0.018 0.000 0.238 96 D C 1.267 177.219 176.300 -0.581 0.000 1.088 96 D CA -0.500 53.280 54.000 -0.367 0.000 0.854 96 D CB 0.985 41.714 40.800 -0.118 0.000 1.076 96 D HN 0.634 nan 8.370 nan 0.000 0.533 97 R N 2.093 122.082 120.500 -0.852 0.000 2.276 97 R HA 0.043 4.393 4.340 0.018 0.000 0.203 97 R C -0.483 175.685 176.300 -0.219 0.000 1.017 97 R CA 0.378 56.108 56.100 -0.616 0.000 1.010 97 R CB 0.235 30.115 30.300 -0.700 0.000 0.900 97 R HN 0.134 nan 8.270 nan 0.000 0.469 98 D N 1.226 121.515 120.400 -0.186 0.000 2.460 98 D HA 0.178 4.829 4.640 0.018 0.000 0.229 98 D C 0.365 176.636 176.300 -0.050 0.000 1.170 98 D CA 0.125 54.072 54.000 -0.089 0.000 0.827 98 D CB 0.201 40.952 40.800 -0.081 0.000 0.973 98 D HN 0.263 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.491 4.480 0.018 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 99 M CB 0.000 32.609 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411