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 2fz3_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.310 61.300 0.016 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 0.823 120.682 119.800 0.097 0.000 2.301 2 Q HA 0.693 5.033 4.340 0.001 0.000 0.267 2 Q C -1.305 174.808 176.000 0.188 0.000 1.035 2 Q CA -0.939 54.974 55.803 0.183 0.000 0.856 2 Q CB 2.631 31.480 28.738 0.186 0.000 1.337 2 Q HN 0.381 nan 8.270 nan 0.000 0.450 3 R N 0.481 121.143 120.500 0.270 0.000 2.561 3 R HA 0.362 4.702 4.340 0.001 0.000 0.297 3 R C -0.765 175.655 176.300 0.199 0.000 0.969 3 R CA -0.461 55.763 56.100 0.207 0.000 0.879 3 R CB 2.185 32.596 30.300 0.184 0.000 1.178 3 R HN 0.459 nan 8.270 nan 0.000 0.445 4 T N 4.199 118.827 114.554 0.124 0.000 2.907 4 T HA 0.268 4.618 4.350 0.001 0.000 0.298 4 T C -2.151 172.553 174.700 0.007 0.000 1.017 4 T CA -1.644 60.483 62.100 0.046 0.000 1.118 4 T CB 0.699 69.607 68.868 0.067 0.000 0.948 4 T HN 0.314 nan 8.240 nan 0.000 0.531 5 P HA 0.202 nan 4.420 nan 0.000 0.271 5 P C -0.794 176.519 177.300 0.021 0.000 1.216 5 P CA -0.261 62.832 63.100 -0.011 0.000 0.771 5 P CB 0.497 32.033 31.700 -0.273 0.000 0.864 6 K N 2.925 123.368 120.400 0.072 0.000 2.218 6 K HA 0.470 4.791 4.320 0.001 0.000 0.276 6 K C 0.071 176.700 176.600 0.048 0.000 1.022 6 K CA -0.347 55.974 56.287 0.056 0.000 0.946 6 K CB 0.471 33.011 32.500 0.066 0.000 1.000 6 K HN 0.438 nan 8.250 nan 0.000 0.468 7 I N 2.377 122.983 120.570 0.061 0.000 2.466 7 I HA 0.194 4.364 4.170 0.001 0.000 0.289 7 I C -0.626 175.579 176.117 0.146 0.000 1.026 7 I CA -0.679 60.671 61.300 0.083 0.000 1.078 7 I CB 1.903 39.930 38.000 0.046 0.000 1.249 7 I HN 0.404 nan 8.210 nan 0.000 0.429 8 Q N 5.230 125.175 119.800 0.242 0.000 2.337 8 Q HA 0.644 4.984 4.340 0.001 0.000 0.270 8 Q C -1.375 174.903 176.000 0.463 0.000 1.043 8 Q CA -0.852 55.142 55.803 0.319 0.000 0.794 8 Q CB 3.569 32.482 28.738 0.292 0.000 1.281 8 Q HN 0.411 nan 8.270 nan 0.000 0.446 9 V N 3.731 123.901 119.914 0.426 0.000 2.448 9 V HA 0.633 4.754 4.120 0.001 0.000 0.295 9 V C -1.024 175.418 176.094 0.580 0.000 1.025 9 V CA -0.695 61.833 62.300 0.380 0.000 0.859 9 V CB 0.447 32.433 31.823 0.273 0.000 0.988 9 V HN 0.758 nan 8.190 nan 0.000 0.431 10 Y N 1.557 121.969 120.300 0.187 0.000 2.702 10 Y HA 0.739 5.290 4.550 0.001 0.000 0.336 10 Y C -0.401 175.512 175.900 0.022 0.000 1.203 10 Y CA -1.309 56.947 58.100 0.259 0.000 1.072 10 Y CB 0.843 39.427 38.460 0.206 0.000 1.327 10 Y HN 0.568 nan 8.280 nan 0.000 0.456 11 S N 1.127 116.964 115.700 0.229 0.000 2.617 11 S HA 0.459 4.930 4.470 0.001 0.000 0.283 11 S C 0.790 175.470 174.600 0.134 0.000 1.189 11 S CA -0.506 57.742 58.200 0.080 0.000 1.036 11 S CB 2.216 65.582 63.200 0.276 0.000 1.014 11 S HN 1.031 nan 8.310 nan 0.000 0.522 12 R N 0.686 121.199 120.500 0.023 0.000 2.073 12 R HA -0.061 4.279 4.340 0.001 0.000 0.234 12 R C 0.128 176.300 176.300 -0.214 0.000 1.134 12 R CA 1.230 57.246 56.100 -0.140 0.000 0.952 12 R CB -0.199 29.918 30.300 -0.305 0.000 0.850 12 R HN 0.776 nan 8.270 nan 0.000 0.433 13 H N -0.309 118.858 119.070 0.163 0.000 2.616 13 H HA 0.323 4.880 4.556 0.000 0.000 0.353 13 H C -2.289 173.132 175.328 0.155 0.000 1.170 13 H CA -2.856 53.271 56.048 0.132 0.000 1.212 13 H CB 1.060 30.886 29.762 0.106 0.000 1.653 13 H HN 0.038 nan 8.280 nan 0.000 0.537 14 P HA -0.039 nan 4.420 nan 0.000 0.260 14 P C -0.524 176.901 177.300 0.208 0.000 1.172 14 P CA 0.213 63.436 63.100 0.206 0.000 0.760 14 P CB 0.150 31.936 31.700 0.143 0.000 0.773 15 A N 4.168 127.143 122.820 0.258 0.000 2.492 15 A HA 0.182 4.502 4.320 0.001 0.000 0.254 15 A C 0.189 177.865 177.584 0.153 0.000 1.091 15 A CA 0.186 52.385 52.037 0.270 0.000 0.768 15 A CB -0.185 19.125 19.000 0.516 0.000 1.028 15 A HN 0.548 nan 8.150 nan 0.000 0.498 16 E N 2.370 122.621 120.200 0.084 0.000 2.260 16 E HA 0.169 4.519 4.350 0.001 0.000 0.266 16 E C -1.177 175.429 176.600 0.010 0.000 0.887 16 E CA -1.029 55.397 56.400 0.043 0.000 0.777 16 E CB 1.314 31.027 29.700 0.023 0.000 1.205 16 E HN 0.687 nan 8.360 nan 0.000 0.414 17 N N 1.506 120.222 118.700 0.026 0.000 2.440 17 N HA 0.089 4.829 4.740 0.001 0.000 0.265 17 N C 0.957 176.461 175.510 -0.011 0.000 1.239 17 N CA 1.211 54.271 53.050 0.016 0.000 0.909 17 N CB 1.049 39.559 38.487 0.037 0.000 1.066 17 N HN 0.941 nan 8.380 nan 0.000 0.474 18 G N 1.354 110.132 108.800 -0.036 0.000 2.175 18 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 18 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 18 G C 0.187 175.048 174.900 -0.065 0.000 0.982 18 G CA 0.161 45.235 45.100 -0.042 0.000 0.641 18 G HN 0.622 nan 8.290 nan 0.000 0.527 19 K N 1.220 121.569 120.400 -0.085 0.000 2.235 19 K HA 0.608 4.928 4.320 0.001 0.000 0.266 19 K C 0.619 177.125 176.600 -0.157 0.000 0.980 19 K CA -0.044 56.187 56.287 -0.094 0.000 0.849 19 K CB 1.080 33.542 32.500 -0.063 0.000 1.098 19 K HN 0.124 nan 8.250 nan 0.000 0.445 20 S N 3.123 118.737 115.700 -0.145 0.000 2.563 20 S HA 0.063 4.533 4.470 0.001 0.000 0.284 20 S C -0.272 174.232 174.600 -0.159 0.000 1.331 20 S CA 0.006 58.093 58.200 -0.189 0.000 1.047 20 S CB 0.226 63.342 63.200 -0.140 0.000 0.859 20 S HN 0.829 nan 8.310 nan 0.000 0.514 21 N N 0.888 119.457 118.700 -0.219 0.000 3.364 21 N HA 0.469 5.209 4.740 0.001 0.000 0.294 21 N C -2.140 173.355 175.510 -0.026 0.000 1.562 21 N CA -0.554 52.494 53.050 -0.003 0.000 0.862 21 N CB 0.577 39.005 38.487 -0.098 0.000 1.691 21 N HN 0.496 nan 8.380 nan 0.000 0.572 22 F N 0.865 120.945 119.950 0.217 0.000 2.529 22 F HA 0.509 5.037 4.527 0.001 0.000 0.320 22 F C -0.098 175.670 175.800 -0.053 0.000 1.118 22 F CA -0.761 57.319 58.000 0.135 0.000 0.915 22 F CB 1.606 40.614 39.000 0.013 0.000 1.161 22 F HN 0.227 nan 8.300 nan 0.000 0.445 23 L N 5.013 126.060 121.223 -0.295 0.000 2.264 23 L HA 0.519 4.860 4.340 0.001 0.000 0.289 23 L C -0.895 175.719 176.870 -0.426 0.000 1.044 23 L CA -0.170 54.137 54.840 -0.887 0.000 0.807 23 L CB 0.278 41.359 42.059 -1.629 0.000 1.192 23 L HN 0.446 nan 8.230 nan 0.000 0.425 24 N N 3.799 122.185 118.700 -0.523 0.000 2.361 24 N HA 0.411 5.151 4.740 0.001 0.000 0.302 24 N C -1.406 173.897 175.510 -0.346 0.000 1.074 24 N CA -0.332 52.440 53.050 -0.463 0.000 0.850 24 N CB 1.870 39.768 38.487 -0.982 0.000 1.228 24 N HN 0.636 nan 8.380 nan 0.000 0.491 25 c N 3.461 122.043 118.600 -0.030 0.000 2.346 25 c HA 0.435 5.006 4.570 0.001 0.000 0.326 25 c C -1.072 173.223 174.090 0.342 0.000 1.224 25 c CA -0.745 55.661 56.329 0.128 0.000 1.408 25 c CB -1.154 41.399 42.510 0.072 0.000 2.089 25 c HN 0.677 nan 8.230 nan 0.000 0.456 26 Y N 6.847 127.328 120.300 0.302 0.000 2.369 26 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 26 Y C -0.058 176.021 175.900 0.297 0.000 0.961 26 Y CA -0.650 57.662 58.100 0.353 0.000 1.186 26 Y CB 1.174 39.895 38.460 0.435 0.000 1.139 26 Y HN 0.676 nan 8.280 nan 0.000 0.494 27 V N 3.599 123.509 119.914 -0.007 0.000 2.435 27 V HA 0.939 5.059 4.120 0.001 0.000 0.290 27 V C -0.428 175.675 176.094 0.016 0.000 1.030 27 V CA -0.244 62.051 62.300 -0.008 0.000 0.881 27 V CB 0.836 32.644 31.823 -0.025 0.000 0.983 27 V HN 0.823 nan 8.190 nan 0.000 0.445 28 S N 1.700 117.456 115.700 0.093 0.000 2.625 28 S HA 0.827 5.297 4.470 0.001 0.000 0.271 28 S C 0.566 175.275 174.600 0.182 0.000 1.161 28 S CA 0.016 58.258 58.200 0.071 0.000 0.820 28 S CB 1.185 64.251 63.200 -0.223 0.000 1.137 28 S HN 2.621 nan 8.310 nan 0.000 0.470 29 G N 0.319 109.153 108.800 0.057 0.000 2.153 29 G HA2 -0.185 3.775 3.960 0.001 0.000 0.252 29 G HA3 -0.185 3.775 3.960 0.001 0.000 0.252 29 G C -0.228 174.740 174.900 0.113 0.000 0.994 29 G CA 0.639 45.778 45.100 0.064 0.000 0.698 29 G HN 1.705 nan 8.290 nan 0.000 0.521 30 F N -0.828 119.173 119.950 0.084 0.000 2.470 30 F HA 0.912 5.439 4.527 0.000 0.000 0.329 30 F C 0.001 175.982 175.800 0.301 0.000 1.072 30 F CA -1.811 56.218 58.000 0.047 0.000 0.989 30 F CB 1.560 40.412 39.000 -0.248 0.000 1.193 30 F HN 0.172 nan 8.300 nan 0.000 0.481 31 H N 1.639 120.974 119.070 0.441 0.000 3.129 31 H HA 0.314 4.870 4.556 0.001 0.000 0.342 31 H C -2.997 172.624 175.328 0.488 0.000 1.092 31 H CA -1.482 54.849 56.048 0.472 0.000 1.310 31 H CB 3.062 32.964 29.762 0.233 0.000 1.932 31 H HN 0.477 nan 8.280 nan 0.000 0.507 32 P HA 0.011 nan 4.420 nan 0.000 0.282 32 P C 0.692 178.114 177.300 0.204 0.000 1.286 32 P CA -0.008 63.178 63.100 0.143 0.000 0.777 32 P CB 0.802 32.550 31.700 0.081 0.000 1.184 33 S N -2.681 112.880 115.700 -0.231 0.000 2.470 33 S HA -0.011 4.460 4.470 0.001 0.000 0.225 33 S C 0.452 175.031 174.600 -0.035 0.000 1.006 33 S CA 0.216 58.131 58.200 -0.475 0.000 0.934 33 S CB -0.888 61.529 63.200 -1.305 0.000 0.778 33 S HN 0.292 nan 8.310 nan 0.000 0.517 34 D N 1.672 122.043 120.400 -0.048 0.000 2.434 34 D HA 0.463 5.103 4.640 0.001 0.000 0.252 34 D C -0.596 175.699 176.300 -0.009 0.000 1.185 34 D CA 0.572 54.542 54.000 -0.050 0.000 0.886 34 D CB 0.506 41.253 40.800 -0.088 0.000 1.148 34 D HN 0.418 nan 8.370 nan 0.000 0.483 35 I N 1.273 121.813 120.570 -0.050 0.000 2.775 35 I HA 0.198 4.368 4.170 0.001 0.000 0.295 35 I C -1.246 174.788 176.117 -0.139 0.000 1.287 35 I CA -0.723 60.506 61.300 -0.119 0.000 1.029 35 I CB 2.013 39.791 38.000 -0.370 0.000 1.282 35 I HN 0.128 nan 8.210 nan 0.000 0.426 36 E N 6.110 126.211 120.200 -0.166 0.000 2.145 36 E HA 0.624 4.975 4.350 0.001 0.000 0.270 36 E C -1.887 174.535 176.600 -0.297 0.000 0.906 36 E CA -0.613 55.677 56.400 -0.184 0.000 0.761 36 E CB 1.891 31.517 29.700 -0.123 0.000 1.116 36 E HN 0.399 nan 8.360 nan 0.000 0.408 37 V N 4.890 124.524 119.914 -0.466 0.000 2.577 37 V HA 0.374 4.495 4.120 0.001 0.000 0.303 37 V C -0.794 175.023 176.094 -0.462 0.000 1.042 37 V CA -0.868 61.041 62.300 -0.651 0.000 0.872 37 V CB 1.991 32.989 31.823 -1.375 0.000 0.998 37 V HN 0.720 nan 8.190 nan 0.000 0.423 38 D N 4.154 124.394 120.400 -0.268 0.000 2.646 38 D HA 0.554 5.195 4.640 0.001 0.000 0.245 38 D C -0.794 175.447 176.300 -0.099 0.000 1.099 38 D CA -0.334 53.582 54.000 -0.140 0.000 0.849 38 D CB 2.977 43.724 40.800 -0.088 0.000 1.448 38 D HN 0.299 nan 8.370 nan 0.000 0.489 39 L N 1.939 123.131 121.223 -0.052 0.000 2.289 39 L HA 0.476 4.816 4.340 0.001 0.000 0.285 39 L C -0.244 176.630 176.870 0.006 0.000 1.049 39 L CA -0.651 54.174 54.840 -0.025 0.000 0.804 39 L CB 0.916 42.953 42.059 -0.035 0.000 1.195 39 L HN 0.121 nan 8.230 nan 0.000 0.428 40 L N 3.725 124.965 121.223 0.029 0.000 2.346 40 L HA 0.537 4.878 4.340 0.001 0.000 0.276 40 L C -0.294 176.587 176.870 0.018 0.000 1.006 40 L CA -0.620 54.231 54.840 0.019 0.000 0.817 40 L CB 1.939 43.999 42.059 0.001 0.000 1.272 40 L HN 0.512 nan 8.230 nan 0.000 0.421 41 K N 3.336 123.707 120.400 -0.049 0.000 2.293 41 K HA 0.264 4.585 4.320 0.001 0.000 0.267 41 K C -0.264 176.218 176.600 -0.196 0.000 1.010 41 K CA -0.482 55.654 56.287 -0.253 0.000 0.875 41 K CB 0.621 33.031 32.500 -0.150 0.000 1.106 41 K HN 0.644 nan 8.250 nan 0.000 0.450 42 N N 3.303 121.860 118.700 -0.239 0.000 2.716 42 N HA -0.235 4.505 4.740 0.001 0.000 0.250 42 N C 0.554 176.023 175.510 -0.068 0.000 1.033 42 N CA 1.484 54.458 53.050 -0.127 0.000 0.727 42 N CB -1.225 37.197 38.487 -0.108 0.000 0.950 42 N HN 1.101 nan 8.380 nan 0.000 0.541 43 G N -1.254 107.514 108.800 -0.054 0.000 2.217 43 G HA2 -0.313 3.647 3.960 0.001 0.000 0.246 43 G HA3 -0.313 3.647 3.960 0.001 0.000 0.246 43 G C -0.176 174.708 174.900 -0.026 0.000 0.990 43 G CA 0.533 45.615 45.100 -0.030 0.000 0.627 43 G HN 0.534 nan 8.290 nan 0.000 0.522 44 E N 0.313 120.493 120.200 -0.032 0.000 2.179 44 E HA 0.492 4.842 4.350 0.001 0.000 0.275 44 E C 0.439 177.030 176.600 -0.015 0.000 0.945 44 E CA -0.914 55.473 56.400 -0.022 0.000 0.792 44 E CB 1.245 30.933 29.700 -0.021 0.000 1.125 44 E HN 0.334 nan 8.360 nan 0.000 0.397 45 R N 3.618 124.112 120.500 -0.011 0.000 2.484 45 R HA 0.065 4.405 4.340 0.001 0.000 0.293 45 R C -0.446 175.856 176.300 0.004 0.000 1.023 45 R CA -0.053 56.043 56.100 -0.006 0.000 1.037 45 R CB 0.174 30.467 30.300 -0.011 0.000 0.951 45 R HN 0.513 nan 8.270 nan 0.000 0.418 46 I N 4.483 125.061 120.570 0.014 0.000 2.529 46 I HA -0.047 4.124 4.170 0.001 0.000 0.284 46 I C 1.437 177.563 176.117 0.015 0.000 1.082 46 I CA 0.135 61.450 61.300 0.024 0.000 1.406 46 I CB 1.378 39.402 38.000 0.040 0.000 1.405 46 I HN 0.768 nan 8.210 nan 0.000 0.548 47 E N 4.381 124.590 120.200 0.014 0.000 2.014 47 E HA -0.085 4.265 4.350 0.001 0.000 0.190 47 E C 0.671 177.275 176.600 0.008 0.000 0.980 47 E CA 1.036 57.442 56.400 0.010 0.000 0.807 47 E CB 0.132 29.837 29.700 0.008 0.000 0.770 47 E HN 0.433 nan 8.360 nan 0.000 0.451 48 K N 1.533 121.935 120.400 0.002 0.000 3.226 48 K HA 0.152 4.473 4.320 0.001 0.000 0.268 48 K C -0.916 175.665 176.600 -0.032 0.000 1.217 48 K CA -0.307 55.974 56.287 -0.010 0.000 1.242 48 K CB 0.470 32.965 32.500 -0.008 0.000 1.389 48 K HN -0.073 nan 8.250 nan 0.000 0.406 49 V N 1.872 121.773 119.914 -0.021 0.000 2.530 49 V HA 0.059 4.179 4.120 0.001 0.000 0.282 49 V C 0.498 176.530 176.094 -0.103 0.000 1.048 49 V CA -0.132 62.143 62.300 -0.043 0.000 0.997 49 V CB 0.991 32.841 31.823 0.044 0.000 0.987 49 V HN 0.382 nan 8.190 nan 0.000 0.477 50 E N 4.134 124.121 120.200 -0.355 0.000 2.232 50 E HA 0.600 4.950 4.350 0.001 0.000 0.264 50 E C -0.948 175.300 176.600 -0.587 0.000 0.973 50 E CA -0.706 55.370 56.400 -0.540 0.000 0.849 50 E CB 2.091 31.337 29.700 -0.757 0.000 1.198 50 E HN 0.905 nan 8.360 nan 0.000 0.407 51 H N -1.955 116.839 119.070 -0.460 0.000 3.016 51 H HA 0.335 4.891 4.556 0.001 0.000 0.362 51 H C -0.748 174.513 175.328 -0.111 0.000 1.233 51 H CA -0.963 54.825 56.048 -0.432 0.000 1.124 51 H CB 1.103 30.208 29.762 -1.096 0.000 1.850 51 H HN 0.533 nan 8.280 nan 0.000 0.549 52 S N 1.313 117.091 115.700 0.130 0.000 2.608 52 S HA 0.055 4.525 4.470 0.001 0.000 0.261 52 S C -0.144 174.523 174.600 0.111 0.000 1.314 52 S CA -0.665 57.611 58.200 0.127 0.000 0.992 52 S CB 0.529 63.836 63.200 0.179 0.000 0.935 52 S HN 0.590 nan 8.310 nan 0.000 0.564 53 D N 0.754 121.192 120.400 0.064 0.000 2.345 53 D HA 0.186 4.827 4.640 0.001 0.000 0.247 53 D C 0.077 176.398 176.300 0.034 0.000 1.108 53 D CA -0.373 53.658 54.000 0.051 0.000 0.894 53 D CB 0.502 41.314 40.800 0.021 0.000 1.203 53 D HN 0.491 nan 8.370 nan 0.000 0.430 54 L N 1.906 123.152 121.223 0.039 0.000 2.584 54 L HA 0.070 4.410 4.340 0.001 0.000 0.272 54 L C 0.211 177.069 176.870 -0.021 0.000 1.195 54 L CA 1.052 55.900 54.840 0.015 0.000 0.920 54 L CB 0.166 42.235 42.059 0.017 0.000 1.173 54 L HN 0.272 nan 8.230 nan 0.000 0.489 55 S N 3.848 119.438 115.700 -0.184 0.000 2.720 55 S HA 0.868 5.338 4.470 0.001 0.000 0.287 55 S C -1.088 173.300 174.600 -0.353 0.000 1.168 55 S CA -0.521 57.483 58.200 -0.327 0.000 0.832 55 S CB 0.942 63.859 63.200 -0.471 0.000 1.166 55 S HN 0.509 nan 8.310 nan 0.000 0.493 56 F N -0.581 119.224 119.950 -0.241 0.000 2.643 56 F HA 0.839 5.367 4.527 0.001 0.000 0.314 56 F C -0.208 175.639 175.800 0.079 0.000 1.096 56 F CA -0.919 56.983 58.000 -0.163 0.000 0.953 56 F CB 0.938 39.731 39.000 -0.345 0.000 1.345 56 F HN 0.391 nan 8.300 nan 0.000 0.468 57 S N 0.434 116.326 115.700 0.319 0.000 2.713 57 S HA 0.303 4.774 4.470 0.001 0.000 0.277 57 S C 0.866 175.451 174.600 -0.024 0.000 1.168 57 S CA -0.900 57.384 58.200 0.140 0.000 0.994 57 S CB 1.326 64.579 63.200 0.088 0.000 1.054 57 S HN 0.711 nan 8.310 nan 0.000 0.555 58 K N 0.933 121.246 120.400 -0.146 0.000 2.211 58 K HA -0.142 4.178 4.320 0.001 0.000 0.204 58 K C 0.942 177.243 176.600 -0.499 0.000 1.047 58 K CA 1.552 57.647 56.287 -0.320 0.000 0.935 58 K CB -0.230 32.145 32.500 -0.208 0.000 0.728 58 K HN 0.620 nan 8.250 nan 0.000 0.452 59 D N -1.536 118.692 120.400 -0.288 0.000 2.328 59 D HA -0.127 4.513 4.640 0.001 0.000 0.226 59 D C -0.154 176.083 176.300 -0.105 0.000 1.066 59 D CA -0.022 53.855 54.000 -0.204 0.000 0.861 59 D CB -0.417 40.347 40.800 -0.058 0.000 0.912 59 D HN 0.394 nan 8.370 nan 0.000 0.521 60 W N 0.012 121.268 121.300 -0.074 0.000 1.619 60 W HA -0.282 4.378 4.660 0.000 0.000 0.250 60 W C 0.358 176.643 176.519 -0.390 0.000 1.014 60 W CA 0.455 57.626 57.345 -0.290 0.000 0.427 60 W CB -2.411 26.837 29.460 -0.353 0.000 2.027 60 W HN 0.195 nan 8.180 nan 0.000 1.216 61 S N 0.835 116.503 115.700 -0.054 0.000 2.565 61 S HA 0.587 5.057 4.470 0.001 0.000 0.276 61 S C -0.155 174.269 174.600 -0.293 0.000 1.326 61 S CA -0.603 57.516 58.200 -0.134 0.000 1.045 61 S CB 0.775 63.962 63.200 -0.022 0.000 0.918 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 1.771 121.499 119.950 -0.371 0.000 2.380 62 F HA 0.542 5.070 4.527 0.000 0.000 0.325 62 F C 0.275 175.690 175.800 -0.642 0.000 1.136 62 F CA -0.590 57.068 58.000 -0.571 0.000 1.171 62 F CB 0.682 39.182 39.000 -0.833 0.000 1.230 62 F HN 0.756 nan 8.300 nan 0.000 0.554 63 Y N -0.474 119.782 120.300 -0.075 0.000 2.534 63 Y HA 0.841 5.391 4.550 0.001 0.000 0.345 63 Y C -1.997 174.044 175.900 0.236 0.000 1.031 63 Y CA -1.853 56.266 58.100 0.032 0.000 1.022 63 Y CB 1.201 39.675 38.460 0.023 0.000 1.292 63 Y HN 0.463 nan 8.280 nan 0.000 0.459 64 L N 3.725 125.218 121.223 0.450 0.000 2.472 64 L HA 0.489 4.830 4.340 0.001 0.000 0.260 64 L C -1.655 175.522 176.870 0.512 0.000 0.963 64 L CA -1.064 54.023 54.840 0.412 0.000 0.829 64 L CB 2.551 44.833 42.059 0.371 0.000 1.348 64 L HN 0.737 nan 8.230 nan 0.000 0.408 65 L N 2.422 123.929 121.223 0.472 0.000 2.296 65 L HA 0.534 4.875 4.340 0.001 0.000 0.286 65 L C -1.331 175.755 176.870 0.361 0.000 1.023 65 L CA 0.080 55.220 54.840 0.501 0.000 0.812 65 L CB 0.830 43.126 42.059 0.395 0.000 1.223 65 L HN 0.264 nan 8.230 nan 0.000 0.421 66 Y N 5.511 125.995 120.300 0.308 0.000 2.360 66 Y HA 0.621 5.172 4.550 0.002 0.000 0.337 66 Y C -0.645 175.384 175.900 0.215 0.000 1.039 66 Y CA -0.159 58.067 58.100 0.210 0.000 1.109 66 Y CB 1.478 39.991 38.460 0.088 0.000 1.201 66 Y HN 0.595 nan 8.280 nan 0.000 0.458 67 Y N -0.753 119.630 120.300 0.138 0.000 2.581 67 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 67 Y C -1.030 174.927 175.900 0.096 0.000 1.108 67 Y CA -1.260 56.878 58.100 0.064 0.000 1.033 67 Y CB 1.739 40.223 38.460 0.040 0.000 1.318 67 Y HN 0.536 nan 8.280 nan 0.000 0.459 68 T N 1.239 115.896 114.554 0.172 0.000 2.889 68 T HA 0.376 4.726 4.350 0.001 0.000 0.315 68 T C -1.592 173.141 174.700 0.056 0.000 1.291 68 T CA -0.753 61.405 62.100 0.098 0.000 1.028 68 T CB 1.290 70.147 68.868 -0.019 0.000 1.235 68 T HN 0.929 nan 8.240 nan 0.000 0.491 69 E N 3.106 123.220 120.200 -0.143 0.000 2.373 69 E HA 0.545 4.895 4.350 0.001 0.000 0.267 69 E C -0.672 175.860 176.600 -0.114 0.000 1.032 69 E CA -0.582 55.514 56.400 -0.507 0.000 0.889 69 E CB 0.435 29.716 29.700 -0.698 0.000 0.984 69 E HN 0.447 nan 8.360 nan 0.000 0.425 70 F N -0.742 118.966 119.950 -0.403 0.000 2.668 70 F HA 0.532 5.059 4.527 0.000 0.000 0.309 70 F C -1.514 174.129 175.800 -0.261 0.000 1.117 70 F CA -1.453 56.361 58.000 -0.309 0.000 0.951 70 F CB 1.479 40.200 39.000 -0.465 0.000 1.323 70 F HN 0.240 nan 8.300 nan 0.000 0.451 71 T N 3.816 118.113 114.554 -0.429 0.000 2.842 71 T HA 0.502 4.852 4.350 0.001 0.000 0.308 71 T C -2.820 171.618 174.700 -0.437 0.000 1.041 71 T CA -1.151 60.669 62.100 -0.467 0.000 0.964 71 T CB 1.097 69.849 68.868 -0.192 0.000 0.972 71 T HN 0.357 nan 8.240 nan 0.000 0.460 72 P HA 0.292 nan 4.420 nan 0.000 0.271 72 P C 0.078 177.398 177.300 0.034 0.000 1.216 72 P CA -0.224 62.754 63.100 -0.202 0.000 0.776 72 P CB 0.578 32.205 31.700 -0.120 0.000 0.881 73 T N -2.369 112.297 114.554 0.187 0.000 2.773 73 T HA 0.308 4.658 4.350 0.001 0.000 0.278 73 T C 0.972 175.764 174.700 0.154 0.000 1.011 73 T CA -0.635 61.544 62.100 0.131 0.000 1.014 73 T CB 1.319 70.250 68.868 0.106 0.000 1.293 73 T HN 0.362 nan 8.240 nan 0.000 0.554 74 E N 0.205 120.464 120.200 0.098 0.000 2.072 74 E HA -0.087 4.264 4.350 0.001 0.000 0.191 74 E C 1.521 178.172 176.600 0.085 0.000 0.985 74 E CA 1.058 57.506 56.400 0.080 0.000 0.801 74 E CB 0.033 29.762 29.700 0.049 0.000 0.750 74 E HN 0.594 nan 8.360 nan 0.000 0.452 75 K N -0.053 120.396 120.400 0.082 0.000 2.367 75 K HA 0.086 4.406 4.320 0.001 0.000 0.195 75 K C -0.269 176.372 176.600 0.068 0.000 1.060 75 K CA -0.216 56.108 56.287 0.063 0.000 1.022 75 K CB 0.659 33.182 32.500 0.038 0.000 0.894 75 K HN -0.007 nan 8.250 nan 0.000 0.540 76 D N 3.592 124.052 120.400 0.101 0.000 2.417 76 D HA -0.027 4.613 4.640 0.001 0.000 0.250 76 D C -0.186 176.160 176.300 0.077 0.000 1.166 76 D CA 0.442 54.468 54.000 0.043 0.000 0.881 76 D CB 0.796 41.643 40.800 0.078 0.000 1.164 76 D HN 0.249 nan 8.370 nan 0.000 0.467 77 E N 2.176 122.338 120.200 -0.064 0.000 2.175 77 E HA 0.387 4.737 4.350 0.001 0.000 0.278 77 E C -1.006 175.522 176.600 -0.120 0.000 0.969 77 E CA -0.724 55.699 56.400 0.039 0.000 0.796 77 E CB 1.017 30.739 29.700 0.038 0.000 1.104 77 E HN 0.294 nan 8.360 nan 0.000 0.395 78 Y N 1.259 121.729 120.300 0.283 0.000 2.509 78 Y HA 0.730 5.280 4.550 0.001 0.000 0.341 78 Y C 0.123 176.130 175.900 0.179 0.000 1.038 78 Y CA -0.681 57.533 58.100 0.189 0.000 1.089 78 Y CB 2.494 41.018 38.460 0.107 0.000 1.241 78 Y HN 0.838 nan 8.280 nan 0.000 0.468 79 A N 0.389 123.348 122.820 0.231 0.000 2.610 79 A HA 0.632 4.952 4.320 0.001 0.000 0.291 79 A C -1.969 175.660 177.584 0.075 0.000 1.086 79 A CA -0.736 51.391 52.037 0.150 0.000 0.677 79 A CB 1.041 20.100 19.000 0.099 0.000 1.278 79 A HN 0.816 nan 8.150 nan 0.000 0.414 80 c N 0.773 119.405 118.600 0.052 0.000 2.345 80 c HA 0.818 5.388 4.570 0.001 0.000 0.323 80 c C 0.122 174.198 174.090 -0.025 0.000 1.276 80 c CA -0.466 55.861 56.329 -0.003 0.000 1.543 80 c CB 0.322 42.833 42.510 0.000 0.000 2.211 80 c HN 0.909 nan 8.230 nan 0.000 0.493 81 R N 4.648 125.112 120.500 -0.061 0.000 2.255 81 R HA 0.731 5.072 4.340 0.001 0.000 0.326 81 R C -1.571 174.658 176.300 -0.118 0.000 0.986 81 R CA -0.255 55.803 56.100 -0.069 0.000 0.847 81 R CB 0.986 31.251 30.300 -0.058 0.000 1.111 81 R HN 0.641 nan 8.270 nan 0.000 0.452 82 V N 4.816 124.667 119.914 -0.105 0.000 2.487 82 V HA 0.361 4.482 4.120 0.001 0.000 0.298 82 V C -0.474 175.560 176.094 -0.100 0.000 1.028 82 V CA -0.835 61.379 62.300 -0.142 0.000 0.860 82 V CB 1.694 33.427 31.823 -0.150 0.000 0.991 82 V HN 0.863 nan 8.190 nan 0.000 0.427 83 N N 2.594 121.230 118.700 -0.107 0.000 2.314 83 N HA 0.518 5.259 4.740 0.001 0.000 0.294 83 N C -1.432 174.063 175.510 -0.026 0.000 1.029 83 N CA -0.539 52.475 53.050 -0.059 0.000 0.845 83 N CB 1.284 39.733 38.487 -0.063 0.000 1.321 83 N HN 0.877 nan 8.380 nan 0.000 0.481 84 H N 2.392 121.394 119.070 -0.113 0.000 3.016 84 H HA 0.117 4.673 4.556 0.001 0.000 0.362 84 H C 0.115 175.415 175.328 -0.046 0.000 1.233 84 H CA -0.568 55.418 56.048 -0.103 0.000 1.124 84 H CB 2.103 31.790 29.762 -0.126 0.000 1.850 84 H HN 0.354 nan 8.280 nan 0.000 0.549 85 V N 2.682 122.265 119.914 -0.552 0.000 2.568 85 V HA -0.215 3.905 4.120 0.001 0.000 0.253 85 V C 2.130 178.175 176.094 -0.082 0.000 1.072 85 V CA 2.920 65.051 62.300 -0.282 0.000 1.084 85 V CB -0.611 31.034 31.823 -0.296 0.000 0.676 85 V HN 0.918 nan 8.190 nan 0.000 0.469 86 T N -2.012 112.589 114.554 0.079 0.000 3.113 86 T HA 0.119 4.469 4.350 0.001 0.000 0.263 86 T C 0.532 175.299 174.700 0.112 0.000 1.143 86 T CA 0.319 62.522 62.100 0.172 0.000 1.090 86 T CB -0.409 68.644 68.868 0.308 0.000 0.922 86 T HN 0.367 nan 8.240 nan 0.000 0.521 87 L N 2.167 123.443 121.223 0.088 0.000 2.296 87 L HA 0.426 4.767 4.340 0.001 0.000 0.286 87 L C 1.404 178.285 176.870 0.019 0.000 1.023 87 L CA -0.731 54.139 54.840 0.049 0.000 0.812 87 L CB 1.866 43.952 42.059 0.045 0.000 1.223 87 L HN 0.124 nan 8.230 nan 0.000 0.421 88 S N 0.944 116.653 115.700 0.014 0.000 2.489 88 S HA 0.015 4.485 4.470 0.001 0.000 0.228 88 S C 0.485 175.084 174.600 -0.001 0.000 0.995 88 S CA 0.172 58.374 58.200 0.004 0.000 0.934 88 S CB 0.088 63.292 63.200 0.006 0.000 0.771 88 S HN 0.650 nan 8.310 nan 0.000 0.522 89 Q N 0.929 120.729 119.800 -0.000 0.000 2.340 89 Q HA 0.543 4.883 4.340 0.001 0.000 0.276 89 Q C -3.233 172.762 176.000 -0.008 0.000 1.048 89 Q CA -1.990 53.809 55.803 -0.006 0.000 0.832 89 Q CB 1.803 30.540 28.738 -0.003 0.000 1.373 89 Q HN -0.025 nan 8.270 nan 0.000 0.409 90 P HA 0.006 nan 4.420 nan 0.000 0.264 90 P C -1.271 176.018 177.300 -0.018 0.000 1.183 90 P CA 0.180 63.265 63.100 -0.024 0.000 0.763 90 P CB 0.402 32.084 31.700 -0.031 0.000 0.807 91 K N 3.732 124.119 120.400 -0.022 0.000 2.211 91 K HA 0.347 4.668 4.320 0.001 0.000 0.275 91 K C -0.591 176.001 176.600 -0.013 0.000 1.024 91 K CA -0.559 55.721 56.287 -0.013 0.000 0.887 91 K CB 0.512 33.006 32.500 -0.010 0.000 1.084 91 K HN 0.335 nan 8.250 nan 0.000 0.463 92 I N 5.205 125.775 120.570 0.000 0.000 2.321 92 I HA 0.220 4.390 4.170 0.001 0.000 0.291 92 I C -0.380 175.753 176.117 0.028 0.000 0.998 92 I CA -0.818 60.488 61.300 0.010 0.000 1.227 92 I CB 1.371 39.378 38.000 0.012 0.000 1.368 92 I HN 0.302 nan 8.210 nan 0.000 0.466 93 V N 7.196 127.135 119.914 0.042 0.000 2.378 93 V HA 0.315 4.436 4.120 0.001 0.000 0.288 93 V C 0.357 176.515 176.094 0.105 0.000 1.016 93 V CA -0.989 61.353 62.300 0.070 0.000 0.840 93 V CB 1.704 33.575 31.823 0.080 0.000 0.994 93 V HN 0.628 nan 8.190 nan 0.000 0.431 94 K N 3.118 123.584 120.400 0.111 0.000 2.237 94 K HA 0.190 4.511 4.320 0.001 0.000 0.270 94 K C -0.504 176.233 176.600 0.229 0.000 1.015 94 K CA -0.482 55.898 56.287 0.154 0.000 0.949 94 K CB 1.164 33.728 32.500 0.108 0.000 0.976 94 K HN 0.682 nan 8.250 nan 0.000 0.472 95 W N 4.168 125.530 121.300 0.103 0.000 2.368 95 W HA 0.025 4.686 4.660 0.002 0.000 0.316 95 W C -0.526 176.067 176.519 0.124 0.000 1.375 95 W CA -0.085 57.331 57.345 0.118 0.000 1.261 95 W CB 0.250 29.789 29.460 0.131 0.000 1.298 95 W HN 0.410 nan 8.180 nan 0.000 0.539 96 D N 5.682 125.918 120.400 -0.273 0.000 2.381 96 D HA 0.160 4.800 4.640 0.001 0.000 0.235 96 D C 1.332 177.268 176.300 -0.606 0.000 1.068 96 D CA -0.578 53.170 54.000 -0.419 0.000 0.832 96 D CB 1.139 41.852 40.800 -0.146 0.000 1.101 96 D HN 0.652 nan 8.370 nan 0.000 0.515 97 R N 2.113 122.105 120.500 -0.848 0.000 2.328 97 R HA 0.015 4.356 4.340 0.001 0.000 0.207 97 R C -0.193 176.029 176.300 -0.130 0.000 1.056 97 R CA 0.684 56.466 56.100 -0.530 0.000 1.016 97 R CB 0.146 30.133 30.300 -0.523 0.000 0.872 97 R HN 0.179 nan 8.270 nan 0.000 0.471 98 D N 0.042 120.365 120.400 -0.128 0.000 2.342 98 D HA 0.155 4.796 4.640 0.001 0.000 0.221 98 D C 0.258 176.553 176.300 -0.008 0.000 1.101 98 D CA 0.414 54.389 54.000 -0.042 0.000 0.837 98 D CB 0.396 41.167 40.800 -0.048 0.000 0.938 98 D HN 0.193 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.606 119.600 0.010 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411