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 2gt9_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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 I N 4.358 124.919 120.570 -0.014 0.000 2.752 1 I HA 0.016 4.189 4.170 0.006 0.000 0.289 1 I C -0.175 175.979 176.117 0.061 0.000 1.197 1 I CA 0.821 62.114 61.300 -0.011 0.000 1.432 1 I CB 0.485 38.421 38.000 -0.106 0.000 1.359 1 I HN 0.616 nan 8.210 nan 0.000 0.571 2 Q N 6.886 126.746 119.800 0.099 0.000 2.331 2 Q HA 0.578 4.922 4.340 0.006 0.000 0.272 2 Q C -1.172 174.947 176.000 0.199 0.000 1.062 2 Q CA -0.932 54.985 55.803 0.191 0.000 0.806 2 Q CB 2.893 31.724 28.738 0.155 0.000 1.312 2 Q HN 0.543 nan 8.270 nan 0.000 0.431 3 R N 0.918 121.592 120.500 0.290 0.000 2.561 3 R HA 0.475 4.819 4.340 0.006 0.000 0.297 3 R C -0.881 175.555 176.300 0.227 0.000 0.969 3 R CA -0.669 55.566 56.100 0.225 0.000 0.879 3 R CB 2.100 32.526 30.300 0.209 0.000 1.178 3 R HN 0.483 nan 8.270 nan 0.000 0.445 4 T N 4.677 119.321 114.554 0.150 0.000 2.884 4 T HA 0.184 4.538 4.350 0.006 0.000 0.298 4 T C -2.128 172.596 174.700 0.041 0.000 0.998 4 T CA -1.203 60.951 62.100 0.090 0.000 1.124 4 T CB 0.770 69.688 68.868 0.083 0.000 0.931 4 T HN 0.323 nan 8.240 nan 0.000 0.531 5 P HA 0.238 nan 4.420 nan 0.000 0.271 5 P C -0.701 176.604 177.300 0.008 0.000 1.216 5 P CA -0.537 62.540 63.100 -0.038 0.000 0.771 5 P CB 0.568 32.083 31.700 -0.308 0.000 0.864 6 K N 3.513 123.947 120.400 0.056 0.000 2.262 6 K HA 0.438 4.762 4.320 0.006 0.000 0.282 6 K C -0.040 176.590 176.600 0.050 0.000 1.066 6 K CA -0.266 56.053 56.287 0.055 0.000 0.901 6 K CB 0.040 32.583 32.500 0.072 0.000 1.089 6 K HN 0.411 nan 8.250 nan 0.000 0.476 7 I N 3.151 123.754 120.570 0.054 0.000 2.354 7 I HA 0.272 4.445 4.170 0.006 0.000 0.292 7 I C -0.140 176.061 176.117 0.140 0.000 0.989 7 I CA -0.627 60.716 61.300 0.073 0.000 1.188 7 I CB 1.464 39.483 38.000 0.032 0.000 1.342 7 I HN 0.292 nan 8.210 nan 0.000 0.457 8 Q N 5.499 125.440 119.800 0.235 0.000 2.337 8 Q HA 0.623 4.967 4.340 0.006 0.000 0.270 8 Q C -1.376 174.890 176.000 0.443 0.000 1.043 8 Q CA -0.847 55.145 55.803 0.315 0.000 0.794 8 Q CB 3.417 32.340 28.738 0.310 0.000 1.281 8 Q HN 0.405 nan 8.270 nan 0.000 0.446 9 V N 3.655 123.810 119.914 0.401 0.000 2.448 9 V HA 0.626 4.750 4.120 0.006 0.000 0.295 9 V C -1.044 175.340 176.094 0.484 0.000 1.025 9 V CA -0.692 61.792 62.300 0.307 0.000 0.859 9 V CB 0.343 32.298 31.823 0.221 0.000 0.988 9 V HN 0.755 nan 8.190 nan 0.000 0.431 10 Y N 1.592 121.957 120.300 0.108 0.000 2.713 10 Y HA 0.761 5.315 4.550 0.007 0.000 0.335 10 Y C -0.339 175.557 175.900 -0.007 0.000 1.222 10 Y CA -1.318 56.908 58.100 0.210 0.000 1.061 10 Y CB 0.931 39.505 38.460 0.191 0.000 1.314 10 Y HN 0.553 nan 8.280 nan 0.000 0.453 11 S N 0.935 116.802 115.700 0.278 0.000 2.617 11 S HA 0.444 4.918 4.470 0.006 0.000 0.283 11 S C 0.804 175.510 174.600 0.176 0.000 1.189 11 S CA -0.507 57.763 58.200 0.116 0.000 1.036 11 S CB 2.173 65.576 63.200 0.337 0.000 1.014 11 S HN 1.034 nan 8.310 nan 0.000 0.522 12 R N 0.698 121.232 120.500 0.056 0.000 2.073 12 R HA -0.069 4.275 4.340 0.006 0.000 0.234 12 R C 0.114 176.283 176.300 -0.217 0.000 1.134 12 R CA 1.285 57.319 56.100 -0.110 0.000 0.952 12 R CB -0.178 29.969 30.300 -0.255 0.000 0.850 12 R HN 0.780 nan 8.270 nan 0.000 0.433 13 H N -0.644 118.533 119.070 0.178 0.000 2.710 13 H HA 0.346 4.906 4.556 0.006 0.000 0.361 13 H C -2.320 173.111 175.328 0.173 0.000 1.175 13 H CA -2.848 53.286 56.048 0.144 0.000 1.206 13 H CB 1.189 31.019 29.762 0.113 0.000 1.750 13 H HN 0.018 nan 8.280 nan 0.000 0.553 14 P HA 0.016 nan 4.420 nan 0.000 0.261 14 P C -0.596 176.833 177.300 0.216 0.000 1.183 14 P CA 0.160 63.388 63.100 0.213 0.000 0.761 14 P CB 0.238 32.024 31.700 0.145 0.000 0.785 15 A N 3.416 126.392 122.820 0.259 0.000 2.440 15 A HA 0.296 4.619 4.320 0.006 0.000 0.251 15 A C 0.235 177.902 177.584 0.139 0.000 1.089 15 A CA 0.009 52.200 52.037 0.257 0.000 0.779 15 A CB -0.061 19.229 19.000 0.484 0.000 1.022 15 A HN 0.591 nan 8.150 nan 0.000 0.492 16 E N 2.696 122.944 120.200 0.080 0.000 2.263 16 E HA 0.207 4.561 4.350 0.006 0.000 0.268 16 E C -1.120 175.488 176.600 0.014 0.000 0.884 16 E CA -0.865 55.560 56.400 0.042 0.000 0.766 16 E CB 0.814 30.530 29.700 0.026 0.000 1.196 16 E HN 0.698 nan 8.360 nan 0.000 0.416 17 N N 2.358 121.072 118.700 0.023 0.000 2.412 17 N HA 0.134 4.878 4.740 0.006 0.000 0.258 17 N C 0.841 176.344 175.510 -0.013 0.000 1.236 17 N CA 1.645 54.702 53.050 0.012 0.000 0.882 17 N CB 1.103 39.608 38.487 0.029 0.000 1.066 17 N HN 0.900 nan 8.380 nan 0.000 0.465 18 G N 1.056 109.834 108.800 -0.036 0.000 2.175 18 G HA2 -0.286 3.678 3.960 0.006 0.000 0.244 18 G HA3 -0.286 3.678 3.960 0.006 0.000 0.244 18 G C 0.186 175.054 174.900 -0.054 0.000 0.982 18 G CA 0.292 45.370 45.100 -0.038 0.000 0.641 18 G HN 0.631 nan 8.290 nan 0.000 0.527 19 K N 1.467 121.823 120.400 -0.073 0.000 2.307 19 K HA 0.586 4.910 4.320 0.006 0.000 0.263 19 K C 0.961 177.487 176.600 -0.123 0.000 0.973 19 K CA 0.070 56.313 56.287 -0.072 0.000 0.846 19 K CB 0.969 33.442 32.500 -0.044 0.000 1.100 19 K HN 0.402 nan 8.250 nan 0.000 0.438 20 S N 3.265 118.902 115.700 -0.106 0.000 2.573 20 S HA 0.185 4.658 4.470 0.006 0.000 0.277 20 S C 0.073 174.621 174.600 -0.086 0.000 1.346 20 S CA -0.353 57.762 58.200 -0.141 0.000 1.034 20 S CB 0.678 63.819 63.200 -0.098 0.000 0.879 20 S HN 0.804 nan 8.310 nan 0.000 0.528 21 N N -0.506 118.120 118.700 -0.123 0.000 3.339 21 N HA 0.477 5.220 4.740 0.006 0.000 0.275 21 N C -2.264 173.293 175.510 0.079 0.000 1.514 21 N CA -0.702 52.398 53.050 0.083 0.000 0.879 21 N CB 0.814 39.277 38.487 -0.039 0.000 1.557 21 N HN 0.581 nan 8.380 nan 0.000 0.524 22 F N 0.767 120.851 119.950 0.222 0.000 2.520 22 F HA 0.546 5.076 4.527 0.006 0.000 0.322 22 F C -0.081 175.672 175.800 -0.078 0.000 1.103 22 F CA -0.747 57.332 58.000 0.131 0.000 0.926 22 F CB 1.589 40.594 39.000 0.008 0.000 1.154 22 F HN 0.252 nan 8.300 nan 0.000 0.453 23 L N 4.626 125.611 121.223 -0.398 0.000 2.282 23 L HA 0.537 4.881 4.340 0.006 0.000 0.288 23 L C -0.998 175.592 176.870 -0.466 0.000 1.033 23 L CA -0.221 54.064 54.840 -0.925 0.000 0.807 23 L CB 0.508 41.581 42.059 -1.642 0.000 1.209 23 L HN 0.452 nan 8.230 nan 0.000 0.423 24 N N 3.600 121.964 118.700 -0.561 0.000 2.321 24 N HA 0.403 5.147 4.740 0.006 0.000 0.299 24 N C -1.492 173.774 175.510 -0.406 0.000 1.048 24 N CA -0.313 52.437 53.050 -0.501 0.000 0.836 24 N CB 1.922 39.772 38.487 -1.062 0.000 1.269 24 N HN 0.640 nan 8.380 nan 0.000 0.486 25 c N 3.866 122.426 118.600 -0.068 0.000 2.316 25 c HA 0.443 5.017 4.570 0.006 0.000 0.324 25 c C -0.963 173.309 174.090 0.303 0.000 1.226 25 c CA -0.732 55.650 56.329 0.089 0.000 1.450 25 c CB -1.347 41.191 42.510 0.045 0.000 2.123 25 c HN 0.657 nan 8.230 nan 0.000 0.454 26 Y N 6.455 126.916 120.300 0.269 0.000 2.335 26 Y HA 0.586 5.139 4.550 0.005 0.000 0.339 26 Y C -0.103 175.960 175.900 0.273 0.000 0.987 26 Y CA -0.596 57.701 58.100 0.328 0.000 1.140 26 Y CB 1.352 40.059 38.460 0.412 0.000 1.173 26 Y HN 0.666 nan 8.280 nan 0.000 0.486 27 V N 3.693 123.566 119.914 -0.067 0.000 2.448 27 V HA 0.905 5.028 4.120 0.006 0.000 0.295 27 V C -0.533 175.514 176.094 -0.079 0.000 1.025 27 V CA -0.328 61.926 62.300 -0.075 0.000 0.859 27 V CB 0.804 32.560 31.823 -0.112 0.000 0.988 27 V HN 0.826 nan 8.190 nan 0.000 0.431 28 S N 2.226 117.920 115.700 -0.010 0.000 2.627 28 S HA 0.900 5.374 4.470 0.006 0.000 0.283 28 S C 0.654 175.383 174.600 0.216 0.000 1.127 28 S CA 0.019 58.262 58.200 0.071 0.000 0.863 28 S CB 1.457 64.566 63.200 -0.153 0.000 1.121 28 S HN 2.655 nan 8.310 nan 0.000 0.479 29 G N 0.236 109.125 108.800 0.149 0.000 2.159 29 G HA2 -0.175 3.789 3.960 0.006 0.000 0.256 29 G HA3 -0.175 3.789 3.960 0.006 0.000 0.256 29 G C -0.215 174.785 174.900 0.167 0.000 0.977 29 G CA 0.365 45.541 45.100 0.127 0.000 0.652 29 G HN 1.644 nan 8.290 nan 0.000 0.531 30 F N -0.091 119.912 119.950 0.088 0.000 2.403 30 F HA 0.911 5.441 4.527 0.005 0.000 0.326 30 F C 0.065 176.043 175.800 0.297 0.000 1.081 30 F CA -1.825 56.205 58.000 0.049 0.000 1.041 30 F CB 1.328 40.168 39.000 -0.267 0.000 1.234 30 F HN 0.181 nan 8.300 nan 0.000 0.503 31 H N 1.524 120.840 119.070 0.411 0.000 3.129 31 H HA 0.312 4.872 4.556 0.006 0.000 0.342 31 H C -3.035 172.587 175.328 0.490 0.000 1.092 31 H CA -1.441 54.874 56.048 0.446 0.000 1.310 31 H CB 3.001 32.902 29.762 0.232 0.000 1.932 31 H HN 0.487 nan 8.280 nan 0.000 0.507 32 P HA 0.050 nan 4.420 nan 0.000 0.289 32 P C 0.690 178.079 177.300 0.149 0.000 1.299 32 P CA -0.130 63.086 63.100 0.193 0.000 0.766 32 P CB 0.845 32.631 31.700 0.144 0.000 1.226 33 S N -2.548 112.966 115.700 -0.309 0.000 2.489 33 S HA -0.029 4.445 4.470 0.006 0.000 0.228 33 S C 0.452 175.042 174.600 -0.017 0.000 0.995 33 S CA 0.311 58.196 58.200 -0.525 0.000 0.934 33 S CB -0.967 61.462 63.200 -1.287 0.000 0.771 33 S HN 0.283 nan 8.310 nan 0.000 0.522 34 D N 1.612 122.006 120.400 -0.008 0.000 2.382 34 D HA 0.501 5.145 4.640 0.006 0.000 0.259 34 D C -0.593 175.737 176.300 0.050 0.000 1.224 34 D CA 0.440 54.432 54.000 -0.012 0.000 0.894 34 D CB 0.594 41.361 40.800 -0.054 0.000 1.127 34 D HN 0.436 nan 8.370 nan 0.000 0.487 35 I N 1.245 121.811 120.570 -0.007 0.000 2.841 35 I HA 0.214 4.388 4.170 0.006 0.000 0.298 35 I C -1.223 174.817 176.117 -0.129 0.000 1.304 35 I CA -0.708 60.544 61.300 -0.080 0.000 1.019 35 I CB 1.825 39.617 38.000 -0.347 0.000 1.282 35 I HN 0.128 nan 8.210 nan 0.000 0.432 36 E N 5.802 125.908 120.200 -0.158 0.000 2.165 36 E HA 0.593 4.946 4.350 0.006 0.000 0.266 36 E C -1.507 174.922 176.600 -0.285 0.000 0.889 36 E CA -0.704 55.587 56.400 -0.183 0.000 0.756 36 E CB 2.658 32.283 29.700 -0.125 0.000 1.131 36 E HN 0.242 nan 8.360 nan 0.000 0.411 37 V N 3.541 123.191 119.914 -0.441 0.000 2.525 37 V HA 0.334 4.458 4.120 0.006 0.000 0.299 37 V C -0.778 175.005 176.094 -0.518 0.000 1.034 37 V CA -0.855 61.073 62.300 -0.619 0.000 0.863 37 V CB 1.926 32.989 31.823 -1.266 0.000 0.999 37 V HN 0.689 nan 8.190 nan 0.000 0.423 38 D N 3.956 124.177 120.400 -0.299 0.000 2.619 38 D HA 0.551 5.195 4.640 0.006 0.000 0.241 38 D C -0.769 175.459 176.300 -0.120 0.000 1.087 38 D CA -0.396 53.500 54.000 -0.173 0.000 0.851 38 D CB 3.131 43.867 40.800 -0.106 0.000 1.474 38 D HN 0.299 nan 8.370 nan 0.000 0.478 39 L N 1.797 122.977 121.223 -0.071 0.000 2.312 39 L HA 0.436 4.780 4.340 0.006 0.000 0.281 39 L C -0.214 176.650 176.870 -0.010 0.000 1.070 39 L CA -0.547 54.268 54.840 -0.042 0.000 0.805 39 L CB 0.841 42.870 42.059 -0.050 0.000 1.174 39 L HN 0.129 nan 8.230 nan 0.000 0.434 40 L N 3.836 125.069 121.223 0.017 0.000 2.346 40 L HA 0.553 4.897 4.340 0.006 0.000 0.274 40 L C -0.346 176.537 176.870 0.022 0.000 1.007 40 L CA -0.678 54.169 54.840 0.013 0.000 0.818 40 L CB 1.931 43.988 42.059 -0.003 0.000 1.284 40 L HN 0.508 nan 8.230 nan 0.000 0.424 41 K N 3.155 123.529 120.400 -0.044 0.000 2.450 41 K HA 0.277 4.601 4.320 0.006 0.000 0.257 41 K C -0.417 176.072 176.600 -0.185 0.000 0.953 41 K CA -0.514 55.638 56.287 -0.226 0.000 0.844 41 K CB 0.780 33.200 32.500 -0.134 0.000 1.103 41 K HN 0.652 nan 8.250 nan 0.000 0.429 42 N N 3.247 121.812 118.700 -0.224 0.000 2.716 42 N HA -0.236 4.508 4.740 0.006 0.000 0.250 42 N C 0.574 176.043 175.510 -0.068 0.000 1.033 42 N CA 1.562 54.539 53.050 -0.122 0.000 0.727 42 N CB -1.235 37.188 38.487 -0.106 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.300 107.466 108.800 -0.056 0.000 2.225 43 G HA2 -0.316 3.647 3.960 0.006 0.000 0.254 43 G HA3 -0.316 3.647 3.960 0.006 0.000 0.254 43 G C -0.143 174.739 174.900 -0.029 0.000 0.988 43 G CA 0.579 45.660 45.100 -0.032 0.000 0.625 43 G HN 0.542 nan 8.290 nan 0.000 0.527 44 E N 0.177 120.357 120.200 -0.034 0.000 2.214 44 E HA 0.492 4.846 4.350 0.006 0.000 0.274 44 E C 0.418 177.007 176.600 -0.018 0.000 0.977 44 E CA -0.957 55.429 56.400 -0.024 0.000 0.827 44 E CB 1.227 30.913 29.700 -0.023 0.000 1.130 44 E HN 0.267 nan 8.360 nan 0.000 0.394 45 R N 2.845 123.336 120.500 -0.016 0.000 2.484 45 R HA 0.078 4.422 4.340 0.006 0.000 0.293 45 R C -0.362 175.936 176.300 -0.003 0.000 1.023 45 R CA 0.042 56.134 56.100 -0.014 0.000 1.037 45 R CB 0.183 30.472 30.300 -0.018 0.000 0.951 45 R HN 0.471 nan 8.270 nan 0.000 0.418 46 I N 4.822 125.394 120.570 0.004 0.000 2.441 46 I HA -0.009 4.164 4.170 0.006 0.000 0.287 46 I C 1.151 177.271 176.117 0.005 0.000 1.049 46 I CA 0.132 61.440 61.300 0.013 0.000 1.381 46 I CB 1.514 39.528 38.000 0.024 0.000 1.409 46 I HN 0.712 nan 8.210 nan 0.000 0.523 47 E N 4.383 124.586 120.200 0.005 0.000 2.230 47 E HA -0.063 4.291 4.350 0.006 0.000 0.192 47 E C 0.866 177.465 176.600 -0.002 0.000 0.987 47 E CA 0.458 56.860 56.400 0.003 0.000 0.841 47 E CB 0.146 29.848 29.700 0.003 0.000 0.783 47 E HN 0.413 nan 8.360 nan 0.000 0.481 48 K N 2.021 122.416 120.400 -0.008 0.000 3.216 48 K HA 0.119 4.443 4.320 0.006 0.000 0.277 48 K C -1.063 175.509 176.600 -0.048 0.000 1.246 48 K CA -0.061 56.212 56.287 -0.022 0.000 1.227 48 K CB 0.032 32.520 32.500 -0.020 0.000 1.487 48 K HN -0.101 nan 8.250 nan 0.000 0.341 49 V N 1.677 121.566 119.914 -0.041 0.000 2.417 49 V HA 0.243 4.367 4.120 0.006 0.000 0.291 49 V C -0.074 175.943 176.094 -0.129 0.000 1.024 49 V CA -0.807 61.454 62.300 -0.064 0.000 0.861 49 V CB 1.640 33.481 31.823 0.030 0.000 0.985 49 V HN 0.356 nan 8.190 nan 0.000 0.436 50 E N 2.756 122.713 120.200 -0.406 0.000 2.239 50 E HA 0.713 5.067 4.350 0.006 0.000 0.261 50 E C -1.111 175.162 176.600 -0.545 0.000 1.016 50 E CA -0.744 55.329 56.400 -0.544 0.000 0.882 50 E CB 1.884 31.107 29.700 -0.794 0.000 1.190 50 E HN 0.973 nan 8.360 nan 0.000 0.415 51 H N -2.529 116.299 119.070 -0.404 0.000 2.980 51 H HA 0.457 5.016 4.556 0.006 0.000 0.367 51 H C -0.808 174.479 175.328 -0.068 0.000 1.206 51 H CA -1.135 54.682 56.048 -0.385 0.000 1.126 51 H CB 0.881 30.018 29.762 -1.041 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.552 52 S N 0.608 116.371 115.700 0.104 0.000 2.608 52 S HA 0.123 4.597 4.470 0.006 0.000 0.261 52 S C -0.311 174.344 174.600 0.091 0.000 1.314 52 S CA -0.766 57.493 58.200 0.099 0.000 0.992 52 S CB 0.455 63.755 63.200 0.165 0.000 0.935 52 S HN 0.667 nan 8.310 nan 0.000 0.564 53 D N 0.884 121.317 120.400 0.054 0.000 2.350 53 D HA 0.218 4.862 4.640 0.006 0.000 0.249 53 D C 0.048 176.376 176.300 0.048 0.000 1.119 53 D CA -0.395 53.636 54.000 0.052 0.000 0.886 53 D CB 0.661 41.473 40.800 0.019 0.000 1.195 53 D HN 0.465 nan 8.370 nan 0.000 0.437 54 L N 2.004 123.264 121.223 0.062 0.000 2.559 54 L HA 0.087 4.431 4.340 0.006 0.000 0.274 54 L C 0.196 177.067 176.870 0.001 0.000 1.205 54 L CA 1.011 55.877 54.840 0.043 0.000 0.907 54 L CB 0.221 42.310 42.059 0.051 0.000 1.153 54 L HN 0.294 nan 8.230 nan 0.000 0.490 55 S N 3.721 119.319 115.700 -0.170 0.000 2.720 55 S HA 0.886 5.360 4.470 0.006 0.000 0.287 55 S C -1.166 173.199 174.600 -0.391 0.000 1.168 55 S CA -0.452 57.530 58.200 -0.363 0.000 0.832 55 S CB 0.932 63.791 63.200 -0.568 0.000 1.166 55 S HN 0.542 nan 8.310 nan 0.000 0.493 56 F N -0.710 119.041 119.950 -0.332 0.000 2.662 56 F HA 0.831 5.361 4.527 0.005 0.000 0.312 56 F C -0.246 175.594 175.800 0.066 0.000 1.113 56 F CA -0.918 56.953 58.000 -0.217 0.000 0.951 56 F CB 0.846 39.598 39.000 -0.413 0.000 1.344 56 F HN 0.394 nan 8.300 nan 0.000 0.462 57 S N 0.346 116.233 115.700 0.312 0.000 2.713 57 S HA 0.316 4.789 4.470 0.006 0.000 0.277 57 S C 0.876 175.469 174.600 -0.011 0.000 1.168 57 S CA -0.878 57.415 58.200 0.154 0.000 0.994 57 S CB 1.194 64.460 63.200 0.110 0.000 1.054 57 S HN 0.704 nan 8.310 nan 0.000 0.555 58 K N 0.959 121.289 120.400 -0.118 0.000 2.211 58 K HA -0.132 4.191 4.320 0.006 0.000 0.204 58 K C 0.825 177.168 176.600 -0.428 0.000 1.047 58 K CA 1.478 57.605 56.287 -0.267 0.000 0.935 58 K CB -0.179 32.213 32.500 -0.179 0.000 0.728 58 K HN 0.596 nan 8.250 nan 0.000 0.452 59 D N -1.774 118.471 120.400 -0.259 0.000 2.342 59 D HA -0.093 4.551 4.640 0.006 0.000 0.221 59 D C -0.140 176.106 176.300 -0.089 0.000 1.101 59 D CA -0.184 53.694 54.000 -0.203 0.000 0.837 59 D CB -0.340 40.431 40.800 -0.050 0.000 0.938 59 D HN 0.366 nan 8.370 nan 0.000 0.508 60 W N 0.113 121.390 121.300 -0.038 0.000 1.440 60 W HA -0.281 4.383 4.660 0.005 0.000 0.242 60 W C 0.449 176.761 176.519 -0.344 0.000 0.991 60 W CA 0.439 57.644 57.345 -0.233 0.000 0.407 60 W CB -2.307 26.977 29.460 -0.294 0.000 1.999 60 W HN 0.186 nan 8.180 nan 0.000 1.219 61 S N 0.790 116.485 115.700 -0.008 0.000 2.580 61 S HA 0.608 5.082 4.470 0.006 0.000 0.274 61 S C -0.208 174.234 174.600 -0.263 0.000 1.329 61 S CA -0.584 57.558 58.200 -0.096 0.000 1.036 61 S CB 0.911 64.129 63.200 0.030 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.449 121.179 119.950 -0.368 0.000 2.370 62 F HA 0.573 5.104 4.527 0.006 0.000 0.324 62 F C 0.223 175.713 175.800 -0.517 0.000 1.116 62 F CA -0.583 57.064 58.000 -0.588 0.000 1.123 62 F CB 0.826 39.148 39.000 -1.130 0.000 1.238 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.618 119.676 120.300 -0.010 0.000 2.562 63 Y HA 0.847 5.401 4.550 0.006 0.000 0.345 63 Y C -1.950 174.103 175.900 0.256 0.000 1.045 63 Y CA -1.785 56.371 58.100 0.093 0.000 1.028 63 Y CB 1.236 39.715 38.460 0.033 0.000 1.297 63 Y HN 0.448 nan 8.280 nan 0.000 0.463 64 L N 3.246 124.734 121.223 0.442 0.000 2.466 64 L HA 0.547 4.890 4.340 0.006 0.000 0.258 64 L C -1.726 175.435 176.870 0.485 0.000 0.973 64 L CA -1.068 54.019 54.840 0.412 0.000 0.826 64 L CB 2.679 44.984 42.059 0.410 0.000 1.372 64 L HN 0.752 nan 8.230 nan 0.000 0.409 65 L N 1.809 123.307 121.223 0.459 0.000 2.333 65 L HA 0.561 4.905 4.340 0.006 0.000 0.280 65 L C -1.529 175.554 176.870 0.356 0.000 1.004 65 L CA 0.073 55.212 54.840 0.500 0.000 0.820 65 L CB 1.240 43.535 42.059 0.394 0.000 1.247 65 L HN 0.309 nan 8.230 nan 0.000 0.416 66 Y N 5.212 125.693 120.300 0.302 0.000 2.387 66 Y HA 0.653 5.207 4.550 0.006 0.000 0.336 66 Y C -0.771 175.261 175.900 0.220 0.000 1.067 66 Y CA -0.197 58.034 58.100 0.218 0.000 1.114 66 Y CB 1.694 40.203 38.460 0.081 0.000 1.208 66 Y HN 0.628 nan 8.280 nan 0.000 0.458 67 Y N -0.735 119.638 120.300 0.121 0.000 2.592 67 Y HA 0.732 5.286 4.550 0.006 0.000 0.334 67 Y C -1.085 174.860 175.900 0.074 0.000 1.136 67 Y CA -1.094 57.036 58.100 0.050 0.000 1.042 67 Y CB 1.896 40.389 38.460 0.055 0.000 1.325 67 Y HN 0.514 nan 8.280 nan 0.000 0.457 68 T N 1.011 115.637 114.554 0.120 0.000 2.894 68 T HA 0.266 4.620 4.350 0.006 0.000 0.309 68 T C -1.623 173.013 174.700 -0.107 0.000 1.208 68 T CA -0.631 61.468 62.100 -0.001 0.000 1.016 68 T CB 1.819 70.630 68.868 -0.095 0.000 1.192 68 T HN 0.875 nan 8.240 nan 0.000 0.491 69 E N 2.159 122.163 120.200 -0.326 0.000 2.360 69 E HA 0.511 4.865 4.350 0.006 0.000 0.269 69 E C -0.811 175.671 176.600 -0.197 0.000 1.022 69 E CA -0.329 55.642 56.400 -0.714 0.000 0.887 69 E CB 0.372 29.669 29.700 -0.672 0.000 0.990 69 E HN 0.425 nan 8.360 nan 0.000 0.426 70 F N 0.179 119.861 119.950 -0.447 0.000 2.685 70 F HA 0.531 5.062 4.527 0.006 0.000 0.315 70 F C -1.365 174.298 175.800 -0.229 0.000 1.126 70 F CA -1.298 56.519 58.000 -0.305 0.000 0.950 70 F CB 1.335 40.081 39.000 -0.422 0.000 1.360 70 F HN 0.107 nan 8.300 nan 0.000 0.469 71 T N 3.807 118.131 114.554 -0.384 0.000 2.892 71 T HA 0.468 4.822 4.350 0.006 0.000 0.311 71 T C -2.830 171.628 174.700 -0.403 0.000 1.033 71 T CA -1.081 60.761 62.100 -0.431 0.000 0.991 71 T CB 1.200 69.963 68.868 -0.174 0.000 0.981 71 T HN 0.439 nan 8.240 nan 0.000 0.457 72 P HA 0.283 nan 4.420 nan 0.000 0.269 72 P C -0.103 177.221 177.300 0.039 0.000 1.209 72 P CA -0.148 62.844 63.100 -0.180 0.000 0.776 72 P CB 0.610 32.263 31.700 -0.079 0.000 0.876 73 T N -2.563 112.100 114.554 0.182 0.000 2.831 73 T HA 0.303 4.657 4.350 0.006 0.000 0.287 73 T C 1.012 175.798 174.700 0.143 0.000 1.070 73 T CA -0.489 61.686 62.100 0.124 0.000 1.010 73 T CB 1.596 70.526 68.868 0.103 0.000 1.264 73 T HN 0.262 nan 8.240 nan 0.000 0.532 74 E N 1.026 121.279 120.200 0.089 0.000 2.051 74 E HA -0.155 4.199 4.350 0.006 0.000 0.192 74 E C 1.926 178.572 176.600 0.077 0.000 0.991 74 E CA 2.103 58.545 56.400 0.070 0.000 0.799 74 E CB -0.207 29.518 29.700 0.042 0.000 0.748 74 E HN 0.753 nan 8.360 nan 0.000 0.449 75 K N -0.462 119.980 120.400 0.071 0.000 2.262 75 K HA 0.036 4.360 4.320 0.006 0.000 0.200 75 K C -0.174 176.456 176.600 0.051 0.000 1.049 75 K CA 0.473 56.790 56.287 0.050 0.000 0.979 75 K CB 0.094 32.612 32.500 0.031 0.000 0.773 75 K HN -0.041 nan 8.250 nan 0.000 0.474 76 D N 2.666 123.115 120.400 0.083 0.000 2.350 76 D HA 0.112 4.756 4.640 0.006 0.000 0.249 76 D C -0.744 175.562 176.300 0.009 0.000 1.119 76 D CA 0.226 54.223 54.000 -0.004 0.000 0.886 76 D CB 1.317 42.127 40.800 0.016 0.000 1.195 76 D HN 0.211 nan 8.370 nan 0.000 0.437 77 E N 1.473 121.583 120.200 -0.152 0.000 2.171 77 E HA 0.337 4.691 4.350 0.006 0.000 0.271 77 E C -0.865 175.617 176.600 -0.197 0.000 0.916 77 E CA -0.650 55.735 56.400 -0.025 0.000 0.774 77 E CB 1.394 31.093 29.700 -0.001 0.000 1.128 77 E HN 0.335 nan 8.360 nan 0.000 0.403 78 Y N 0.758 121.212 120.300 0.256 0.000 2.468 78 Y HA 0.722 5.275 4.550 0.005 0.000 0.342 78 Y C 0.144 176.134 175.900 0.150 0.000 1.021 78 Y CA -0.694 57.500 58.100 0.157 0.000 1.079 78 Y CB 2.226 40.726 38.460 0.067 0.000 1.226 78 Y HN 0.603 nan 8.280 nan 0.000 0.460 79 A N 0.532 123.480 122.820 0.213 0.000 2.599 79 A HA 0.699 5.023 4.320 0.006 0.000 0.290 79 A C -1.903 175.717 177.584 0.060 0.000 1.101 79 A CA -0.748 51.369 52.037 0.133 0.000 0.674 79 A CB 1.153 20.208 19.000 0.090 0.000 1.277 79 A HN 0.835 nan 8.150 nan 0.000 0.419 80 c N 0.577 119.200 118.600 0.038 0.000 2.441 80 c HA 0.849 5.423 4.570 0.006 0.000 0.318 80 c C -0.160 173.911 174.090 -0.032 0.000 1.222 80 c CA -0.480 55.839 56.329 -0.016 0.000 1.474 80 c CB 0.700 43.202 42.510 -0.014 0.000 2.125 80 c HN 0.934 nan 8.230 nan 0.000 0.479 81 R N 4.606 125.064 120.500 -0.070 0.000 2.387 81 R HA 0.792 5.136 4.340 0.006 0.000 0.314 81 R C -1.789 174.439 176.300 -0.121 0.000 0.958 81 R CA -0.326 55.730 56.100 -0.073 0.000 0.846 81 R CB 1.420 31.683 30.300 -0.060 0.000 1.147 81 R HN 0.651 nan 8.270 nan 0.000 0.447 82 V N 4.357 124.206 119.914 -0.108 0.000 2.588 82 V HA 0.374 4.497 4.120 0.006 0.000 0.304 82 V C -0.712 175.324 176.094 -0.097 0.000 1.042 82 V CA -0.956 61.258 62.300 -0.145 0.000 0.877 82 V CB 1.850 33.577 31.823 -0.159 0.000 0.996 82 V HN 0.753 nan 8.190 nan 0.000 0.425 83 N N 2.487 121.128 118.700 -0.098 0.000 2.272 83 N HA 0.600 5.343 4.740 0.006 0.000 0.305 83 N C -1.216 174.292 175.510 -0.004 0.000 1.103 83 N CA -0.405 52.617 53.050 -0.048 0.000 0.791 83 N CB 1.702 40.157 38.487 -0.053 0.000 1.356 83 N HN 0.920 nan 8.380 nan 0.000 0.486 84 H N 1.183 120.197 119.070 -0.093 0.000 3.024 84 H HA 0.105 4.665 4.556 0.006 0.000 0.324 84 H C -0.213 175.097 175.328 -0.029 0.000 1.347 84 H CA -0.461 55.539 56.048 -0.080 0.000 1.182 84 H CB 1.237 30.936 29.762 -0.104 0.000 1.889 84 H HN 0.276 nan 8.280 nan 0.000 0.528 85 V N 3.021 122.602 119.914 -0.556 0.000 2.568 85 V HA -0.211 3.913 4.120 0.006 0.000 0.253 85 V C 2.108 178.159 176.094 -0.071 0.000 1.072 85 V CA 3.099 65.239 62.300 -0.266 0.000 1.084 85 V CB -0.653 31.003 31.823 -0.280 0.000 0.676 85 V HN 0.883 nan 8.190 nan 0.000 0.469 86 T N -1.918 112.687 114.554 0.085 0.000 3.072 86 T HA 0.112 4.466 4.350 0.006 0.000 0.266 86 T C 0.622 175.389 174.700 0.111 0.000 1.127 86 T CA 0.371 62.573 62.100 0.170 0.000 1.107 86 T CB -0.391 68.656 68.868 0.297 0.000 0.910 86 T HN 0.380 nan 8.240 nan 0.000 0.513 87 L N 2.385 123.663 121.223 0.092 0.000 2.296 87 L HA 0.402 4.746 4.340 0.006 0.000 0.286 87 L C 1.413 178.298 176.870 0.025 0.000 1.023 87 L CA -0.697 54.175 54.840 0.053 0.000 0.812 87 L CB 1.770 43.858 42.059 0.048 0.000 1.223 87 L HN 0.171 nan 8.230 nan 0.000 0.421 88 S N 1.198 116.909 115.700 0.019 0.000 2.489 88 S HA 0.025 4.499 4.470 0.006 0.000 0.228 88 S C 0.467 175.068 174.600 0.001 0.000 0.995 88 S CA -0.056 58.148 58.200 0.008 0.000 0.934 88 S CB -0.030 63.175 63.200 0.009 0.000 0.771 88 S HN 0.709 nan 8.310 nan 0.000 0.522 89 Q N 0.181 119.982 119.800 0.002 0.000 2.495 89 Q HA 0.560 4.904 4.340 0.006 0.000 0.287 89 Q C -3.449 172.547 176.000 -0.007 0.000 1.078 89 Q CA -2.715 53.086 55.803 -0.004 0.000 0.793 89 Q CB 0.307 29.043 28.738 -0.003 0.000 1.459 89 Q HN -0.029 nan 8.270 nan 0.000 0.422 90 P HA 0.020 nan 4.420 nan 0.000 0.266 90 P C -0.971 176.319 177.300 -0.016 0.000 1.195 90 P CA 0.148 63.234 63.100 -0.022 0.000 0.768 90 P CB 0.421 32.103 31.700 -0.030 0.000 0.838 91 K N 3.381 123.769 120.400 -0.021 0.000 2.274 91 K HA 0.473 4.797 4.320 0.006 0.000 0.262 91 K C -0.985 175.607 176.600 -0.014 0.000 0.961 91 K CA -0.460 55.821 56.287 -0.011 0.000 0.833 91 K CB 0.590 33.086 32.500 -0.008 0.000 1.102 91 K HN 0.356 nan 8.250 nan 0.000 0.436 92 I N 5.014 125.584 120.570 -0.000 0.000 2.339 92 I HA 0.255 4.428 4.170 0.006 0.000 0.290 92 I C -0.727 175.407 176.117 0.028 0.000 0.994 92 I CA -1.248 60.057 61.300 0.008 0.000 1.191 92 I CB 1.842 39.848 38.000 0.009 0.000 1.343 92 I HN 0.327 nan 8.210 nan 0.000 0.458 93 V N 7.025 126.964 119.914 0.042 0.000 2.384 93 V HA 0.293 4.416 4.120 0.006 0.000 0.287 93 V C 0.184 176.341 176.094 0.106 0.000 1.020 93 V CA -0.902 61.441 62.300 0.072 0.000 0.850 93 V CB 1.539 33.410 31.823 0.081 0.000 0.987 93 V HN 0.652 nan 8.190 nan 0.000 0.436 94 K N 3.181 123.651 120.400 0.117 0.000 2.185 94 K HA 0.203 4.527 4.320 0.006 0.000 0.271 94 K C -0.519 176.231 176.600 0.251 0.000 1.013 94 K CA -0.547 55.839 56.287 0.164 0.000 0.943 94 K CB 1.193 33.765 32.500 0.120 0.000 0.998 94 K HN 0.661 nan 8.250 nan 0.000 0.468 95 W N 4.033 125.396 121.300 0.105 0.000 2.381 95 W HA -0.009 4.655 4.660 0.006 0.000 0.321 95 W C -0.421 176.172 176.519 0.124 0.000 1.407 95 W CA 0.040 57.459 57.345 0.124 0.000 1.274 95 W CB 0.201 29.751 29.460 0.150 0.000 1.310 95 W HN 0.426 nan 8.180 nan 0.000 0.551 96 D N 6.265 126.567 120.400 -0.163 0.000 2.453 96 D HA 0.145 4.789 4.640 0.006 0.000 0.238 96 D C 1.254 177.250 176.300 -0.508 0.000 1.088 96 D CA -0.476 53.354 54.000 -0.283 0.000 0.854 96 D CB 0.895 41.647 40.800 -0.080 0.000 1.076 96 D HN 0.643 nan 8.370 nan 0.000 0.533 97 R N 1.984 122.005 120.500 -0.798 0.000 2.307 97 R HA 0.057 4.401 4.340 0.006 0.000 0.199 97 R C -0.521 175.632 176.300 -0.244 0.000 1.000 97 R CA 0.346 56.050 56.100 -0.659 0.000 1.023 97 R CB 0.284 30.103 30.300 -0.801 0.000 0.908 97 R HN 0.113 nan 8.270 nan 0.000 0.473 98 D N 1.033 121.321 120.400 -0.187 0.000 2.463 98 D HA 0.188 4.831 4.640 0.006 0.000 0.224 98 D C 0.318 176.588 176.300 -0.051 0.000 1.174 98 D CA 0.017 53.962 54.000 -0.091 0.000 0.829 98 D CB 0.282 41.034 40.800 -0.081 0.000 0.993 98 D HN 0.233 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.484 4.480 0.006 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411