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 3kxf_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 61.321 61.300 0.035 0.000 1.566 1 I CB 0.000 38.016 38.000 0.026 0.000 1.214 2 Q N 4.338 124.192 119.800 0.090 0.000 2.225 2 Q HA 0.586 4.925 4.340 -0.003 0.000 0.177 2 Q C -0.166 175.928 176.000 0.158 0.000 1.073 2 Q CA -0.511 55.384 55.803 0.153 0.000 1.134 2 Q CB 1.130 29.986 28.738 0.196 0.000 1.210 2 Q HN 0.404 nan 8.270 nan 0.000 0.599 3 R N -0.227 120.411 120.500 0.229 0.000 2.510 3 R HA 0.258 4.596 4.340 -0.003 0.000 0.287 3 R C -1.324 175.079 176.300 0.170 0.000 1.084 3 R CA -0.303 55.907 56.100 0.183 0.000 0.934 3 R CB 2.094 32.498 30.300 0.174 0.000 1.201 3 R HN 0.503 nan 8.270 nan 0.000 0.431 4 T N 3.907 118.525 114.554 0.107 0.000 2.907 4 T HA 0.299 4.647 4.350 -0.003 0.000 0.298 4 T C -2.064 172.628 174.700 -0.013 0.000 1.017 4 T CA -1.424 60.694 62.100 0.030 0.000 1.118 4 T CB 0.698 69.601 68.868 0.058 0.000 0.948 4 T HN 0.289 nan 8.240 nan 0.000 0.531 5 P HA 0.266 nan 4.420 nan 0.000 0.274 5 P C -0.807 176.485 177.300 -0.014 0.000 1.231 5 P CA -0.416 62.649 63.100 -0.058 0.000 0.790 5 P CB 0.658 32.137 31.700 -0.368 0.000 0.951 6 K N 2.050 122.472 120.400 0.035 0.000 2.098 6 K HA 0.609 4.927 4.320 -0.003 0.000 0.261 6 K C -0.076 176.524 176.600 -0.000 0.000 0.987 6 K CA -0.723 55.578 56.287 0.023 0.000 0.916 6 K CB 0.889 33.414 32.500 0.042 0.000 1.039 6 K HN 0.422 nan 8.250 nan 0.000 0.455 7 I N 1.730 122.315 120.570 0.026 0.000 2.499 7 I HA 0.202 4.370 4.170 -0.003 0.000 0.288 7 I C -0.660 175.531 176.117 0.123 0.000 1.048 7 I CA -0.700 60.628 61.300 0.048 0.000 1.062 7 I CB 1.908 39.919 38.000 0.020 0.000 1.238 7 I HN 0.346 nan 8.210 nan 0.000 0.426 8 Q N 5.327 125.256 119.800 0.215 0.000 2.340 8 Q HA 0.698 5.036 4.340 -0.003 0.000 0.268 8 Q C -1.337 174.926 176.000 0.438 0.000 1.031 8 Q CA -0.897 55.104 55.803 0.329 0.000 0.804 8 Q CB 3.575 32.540 28.738 0.379 0.000 1.286 8 Q HN 0.446 nan 8.270 nan 0.000 0.448 9 V N 3.406 123.574 119.914 0.422 0.000 2.531 9 V HA 0.646 4.764 4.120 -0.003 0.000 0.301 9 V C -1.092 175.285 176.094 0.472 0.000 1.034 9 V CA -0.812 61.673 62.300 0.309 0.000 0.865 9 V CB 0.644 32.587 31.823 0.200 0.000 0.995 9 V HN 0.778 nan 8.190 nan 0.000 0.424 10 Y N 1.366 121.663 120.300 -0.005 0.000 2.702 10 Y HA 0.750 5.298 4.550 -0.003 0.000 0.336 10 Y C -0.347 175.413 175.900 -0.233 0.000 1.203 10 Y CA -1.250 56.871 58.100 0.036 0.000 1.072 10 Y CB 0.813 39.370 38.460 0.162 0.000 1.327 10 Y HN 0.592 nan 8.280 nan 0.000 0.456 11 S N 1.127 116.834 115.700 0.012 0.000 2.617 11 S HA 0.464 4.932 4.470 -0.003 0.000 0.283 11 S C 0.813 175.469 174.600 0.094 0.000 1.189 11 S CA -0.466 57.700 58.200 -0.056 0.000 1.036 11 S CB 2.226 65.519 63.200 0.155 0.000 1.014 11 S HN 1.029 nan 8.310 nan 0.000 0.522 12 R N 0.809 121.307 120.500 -0.003 0.000 2.070 12 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 12 R C 0.204 176.388 176.300 -0.193 0.000 1.138 12 R CA 1.172 57.182 56.100 -0.151 0.000 0.936 12 R CB -0.345 29.743 30.300 -0.353 0.000 0.839 12 R HN 0.795 nan 8.270 nan 0.000 0.429 13 H N 0.688 119.847 119.070 0.149 0.000 2.496 13 H HA 0.280 4.834 4.556 -0.003 0.000 0.342 13 H C -2.179 173.243 175.328 0.156 0.000 1.170 13 H CA -2.678 53.445 56.048 0.124 0.000 1.274 13 H CB 0.840 30.663 29.762 0.101 0.000 1.538 13 H HN 0.235 nan 8.280 nan 0.000 0.542 14 P HA 0.029 nan 4.420 nan 0.000 0.264 14 P C -0.296 177.136 177.300 0.220 0.000 1.193 14 P CA -0.182 63.048 63.100 0.216 0.000 0.763 14 P CB 0.259 32.049 31.700 0.150 0.000 0.810 15 A N 3.418 126.401 122.820 0.272 0.000 2.546 15 A HA 0.101 4.419 4.320 -0.003 0.000 0.243 15 A C 0.385 178.057 177.584 0.148 0.000 1.063 15 A CA 0.489 52.692 52.037 0.276 0.000 0.757 15 A CB -0.483 18.745 19.000 0.379 0.000 0.991 15 A HN 0.651 nan 8.150 nan 0.000 0.503 16 E N 2.358 122.619 120.200 0.102 0.000 2.367 16 E HA 0.108 4.456 4.350 -0.003 0.000 0.292 16 E C -1.186 175.425 176.600 0.019 0.000 0.900 16 E CA -0.697 55.733 56.400 0.051 0.000 0.807 16 E CB 0.673 30.396 29.700 0.037 0.000 1.337 16 E HN 0.816 nan 8.360 nan 0.000 0.394 17 N N 1.521 120.235 118.700 0.024 0.000 2.412 17 N HA 0.081 4.819 4.740 -0.003 0.000 0.254 17 N C 1.023 176.526 175.510 -0.012 0.000 1.232 17 N CA 1.726 54.783 53.050 0.012 0.000 0.880 17 N CB 1.111 39.615 38.487 0.028 0.000 1.076 17 N HN 0.900 nan 8.380 nan 0.000 0.458 18 G N 0.663 109.445 108.800 -0.029 0.000 2.184 18 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.264 18 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.264 18 G C 0.208 175.077 174.900 -0.053 0.000 0.975 18 G CA 0.683 45.763 45.100 -0.034 0.000 0.642 18 G HN 0.660 nan 8.290 nan 0.000 0.536 19 K N 0.864 121.222 120.400 -0.069 0.000 2.206 19 K HA 0.589 4.907 4.320 -0.003 0.000 0.264 19 K C 0.426 176.952 176.600 -0.124 0.000 0.967 19 K CA -0.110 56.132 56.287 -0.075 0.000 0.844 19 K CB 1.143 33.613 32.500 -0.051 0.000 1.099 19 K HN 0.108 nan 8.250 nan 0.000 0.441 20 S N 3.120 118.754 115.700 -0.110 0.000 2.549 20 S HA 0.120 4.588 4.470 -0.003 0.000 0.283 20 S C -0.456 174.087 174.600 -0.095 0.000 1.320 20 S CA -0.170 57.949 58.200 -0.135 0.000 1.058 20 S CB 0.142 63.289 63.200 -0.089 0.000 0.882 20 S HN 0.757 nan 8.310 nan 0.000 0.498 21 N N 1.905 120.503 118.700 -0.170 0.000 2.934 21 N HA 0.466 5.204 4.740 -0.003 0.000 0.253 21 N C -2.114 173.458 175.510 0.104 0.000 1.466 21 N CA -0.600 52.486 53.050 0.060 0.000 0.858 21 N CB 0.956 39.415 38.487 -0.047 0.000 1.459 21 N HN 0.485 nan 8.380 nan 0.000 0.532 22 F N 1.104 121.207 119.950 0.255 0.000 2.467 22 F HA 0.461 4.986 4.527 -0.003 0.000 0.336 22 F C 0.136 175.945 175.800 0.015 0.000 1.123 22 F CA -0.781 57.321 58.000 0.171 0.000 0.964 22 F CB 1.376 40.374 39.000 -0.004 0.000 1.136 22 F HN 0.222 nan 8.300 nan 0.000 0.447 23 L N 5.612 126.680 121.223 -0.259 0.000 2.260 23 L HA 0.482 4.820 4.340 -0.003 0.000 0.289 23 L C -0.761 175.828 176.870 -0.468 0.000 1.057 23 L CA -0.128 54.230 54.840 -0.804 0.000 0.811 23 L CB -0.050 40.961 42.059 -1.747 0.000 1.184 23 L HN 0.417 nan 8.230 nan 0.000 0.429 24 N N 4.042 122.430 118.700 -0.520 0.000 2.430 24 N HA 0.354 5.092 4.740 -0.003 0.000 0.292 24 N C -1.146 174.091 175.510 -0.454 0.000 1.051 24 N CA -0.331 52.442 53.050 -0.462 0.000 0.917 24 N CB 1.698 39.715 38.487 -0.785 0.000 1.164 24 N HN 0.636 nan 8.380 nan 0.000 0.484 25 c N 3.392 121.906 118.600 -0.143 0.000 2.345 25 c HA 0.519 5.087 4.570 -0.003 0.000 0.323 25 c C -1.081 173.149 174.090 0.234 0.000 1.276 25 c CA -0.709 55.625 56.329 0.008 0.000 1.543 25 c CB -0.793 41.722 42.510 0.009 0.000 2.211 25 c HN 0.690 nan 8.230 nan 0.000 0.493 26 Y N 6.642 127.052 120.300 0.184 0.000 2.328 26 Y HA 0.589 5.137 4.550 -0.002 0.000 0.333 26 Y C -0.352 175.711 175.900 0.272 0.000 0.958 26 Y CA -0.854 57.421 58.100 0.292 0.000 1.167 26 Y CB 1.364 40.064 38.460 0.400 0.000 1.151 26 Y HN 0.703 nan 8.280 nan 0.000 0.470 27 V N 3.617 123.497 119.914 -0.057 0.000 2.435 27 V HA 0.958 5.076 4.120 -0.003 0.000 0.290 27 V C -0.422 175.663 176.094 -0.016 0.000 1.030 27 V CA -0.093 62.148 62.300 -0.098 0.000 0.881 27 V CB 0.802 32.555 31.823 -0.117 0.000 0.983 27 V HN 0.885 nan 8.190 nan 0.000 0.445 28 S N 1.923 117.668 115.700 0.075 0.000 2.625 28 S HA 0.833 5.301 4.470 -0.003 0.000 0.271 28 S C 0.630 175.396 174.600 0.277 0.000 1.161 28 S CA 0.156 58.456 58.200 0.167 0.000 0.820 28 S CB 1.169 64.250 63.200 -0.198 0.000 1.137 28 S HN 2.638 nan 8.310 nan 0.000 0.470 29 G N 0.232 109.110 108.800 0.129 0.000 2.162 29 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.260 29 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.260 29 G C -0.125 174.857 174.900 0.136 0.000 0.976 29 G CA 0.636 45.795 45.100 0.099 0.000 0.655 29 G HN 1.692 nan 8.290 nan 0.000 0.533 30 F N -0.539 119.457 119.950 0.078 0.000 2.403 30 F HA 0.892 5.417 4.527 -0.004 0.000 0.326 30 F C 0.169 176.137 175.800 0.279 0.000 1.081 30 F CA -1.470 56.547 58.000 0.028 0.000 1.041 30 F CB 1.316 40.156 39.000 -0.267 0.000 1.234 30 F HN 0.164 nan 8.300 nan 0.000 0.503 31 H N 1.629 120.903 119.070 0.341 0.000 3.087 31 H HA 0.315 4.868 4.556 -0.004 0.000 0.348 31 H C -2.955 172.630 175.328 0.429 0.000 1.092 31 H CA -1.523 54.764 56.048 0.399 0.000 1.285 31 H CB 3.024 32.928 29.762 0.236 0.000 1.875 31 H HN 0.482 nan 8.280 nan 0.000 0.512 32 P HA 0.018 nan 4.420 nan 0.000 0.286 32 P C 0.673 178.020 177.300 0.078 0.000 1.293 32 P CA -0.094 63.028 63.100 0.035 0.000 0.770 32 P CB 0.786 32.512 31.700 0.044 0.000 1.206 33 S N -2.807 112.668 115.700 -0.376 0.000 2.527 33 S HA 0.001 4.469 4.470 -0.003 0.000 0.222 33 S C 0.524 175.084 174.600 -0.067 0.000 0.985 33 S CA 0.162 58.002 58.200 -0.601 0.000 0.921 33 S CB -0.727 61.641 63.200 -1.387 0.000 0.772 33 S HN 0.282 nan 8.310 nan 0.000 0.529 34 D N 1.636 122.013 120.400 -0.038 0.000 2.343 34 D HA 0.469 5.107 4.640 -0.003 0.000 0.255 34 D C -0.739 175.560 176.300 -0.002 0.000 1.187 34 D CA 0.320 54.293 54.000 -0.046 0.000 0.875 34 D CB 0.974 41.714 40.800 -0.100 0.000 1.136 34 D HN 0.370 nan 8.370 nan 0.000 0.469 35 I N 1.581 122.126 120.570 -0.041 0.000 2.692 35 I HA 0.127 4.295 4.170 -0.003 0.000 0.293 35 I C -0.796 175.226 176.117 -0.157 0.000 1.200 35 I CA -0.596 60.635 61.300 -0.115 0.000 1.036 35 I CB 2.051 39.859 38.000 -0.320 0.000 1.258 35 I HN 0.079 nan 8.210 nan 0.000 0.421 36 E N 5.696 125.787 120.200 -0.181 0.000 2.156 36 E HA 0.578 4.926 4.350 -0.003 0.000 0.279 36 E C -1.486 174.926 176.600 -0.314 0.000 0.965 36 E CA -0.587 55.690 56.400 -0.205 0.000 0.789 36 E CB 2.167 31.780 29.700 -0.144 0.000 1.098 36 E HN 0.274 nan 8.360 nan 0.000 0.397 37 V N 4.140 123.782 119.914 -0.453 0.000 2.623 37 V HA 0.325 4.444 4.120 -0.003 0.000 0.304 37 V C -0.659 175.181 176.094 -0.424 0.000 1.054 37 V CA -0.915 61.018 62.300 -0.613 0.000 0.882 37 V CB 2.060 33.069 31.823 -1.357 0.000 1.002 37 V HN 0.649 nan 8.190 nan 0.000 0.424 38 D N 3.750 123.991 120.400 -0.265 0.000 2.527 38 D HA 0.635 5.273 4.640 -0.003 0.000 0.233 38 D C -0.909 175.322 176.300 -0.116 0.000 1.063 38 D CA -0.372 53.536 54.000 -0.152 0.000 0.880 38 D CB 3.161 43.901 40.800 -0.101 0.000 1.457 38 D HN 0.291 nan 8.370 nan 0.000 0.475 39 L N 1.474 122.654 121.223 -0.072 0.000 2.307 39 L HA 0.491 4.829 4.340 -0.003 0.000 0.284 39 L C -0.546 176.321 176.870 -0.006 0.000 1.023 39 L CA -0.714 54.097 54.840 -0.049 0.000 0.810 39 L CB 1.362 43.377 42.059 -0.072 0.000 1.231 39 L HN 0.111 nan 8.230 nan 0.000 0.423 40 L N 3.997 125.238 121.223 0.030 0.000 2.341 40 L HA 0.535 4.873 4.340 -0.003 0.000 0.278 40 L C -0.315 176.590 176.870 0.059 0.000 1.005 40 L CA -0.597 54.264 54.840 0.034 0.000 0.818 40 L CB 1.863 43.931 42.059 0.015 0.000 1.259 40 L HN 0.503 nan 8.230 nan 0.000 0.418 41 K N 4.014 124.407 120.400 -0.011 0.000 2.339 41 K HA 0.254 4.572 4.320 -0.003 0.000 0.264 41 K C -0.211 176.285 176.600 -0.174 0.000 0.986 41 K CA -0.433 55.736 56.287 -0.197 0.000 0.866 41 K CB 0.641 33.082 32.500 -0.098 0.000 1.103 41 K HN 0.672 nan 8.250 nan 0.000 0.441 42 N N 3.221 121.789 118.700 -0.221 0.000 2.708 42 N HA -0.238 4.500 4.740 -0.003 0.000 0.249 42 N C 0.575 176.047 175.510 -0.063 0.000 1.097 42 N CA 1.436 54.413 53.050 -0.122 0.000 0.710 42 N CB -1.063 37.358 38.487 -0.110 0.000 1.032 42 N HN 1.107 nan 8.380 nan 0.000 0.551 43 G N -0.728 108.043 108.800 -0.047 0.000 2.241 43 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.244 43 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.244 43 G C -0.076 174.811 174.900 -0.023 0.000 0.998 43 G CA 0.625 45.710 45.100 -0.025 0.000 0.621 43 G HN 0.581 nan 8.290 nan 0.000 0.519 44 E N 0.343 120.526 120.200 -0.028 0.000 2.318 44 E HA 0.566 4.915 4.350 -0.003 0.000 0.265 44 E C 0.647 177.240 176.600 -0.013 0.000 1.069 44 E CA -0.950 55.438 56.400 -0.019 0.000 0.893 44 E CB 0.551 30.240 29.700 -0.019 0.000 1.076 44 E HN 0.404 nan 8.360 nan 0.000 0.414 45 R N 3.442 123.936 120.500 -0.010 0.000 2.357 45 R HA 0.243 4.581 4.340 -0.003 0.000 0.296 45 R C -0.726 175.576 176.300 0.002 0.000 1.052 45 R CA -0.344 55.751 56.100 -0.008 0.000 0.988 45 R CB 0.453 30.743 30.300 -0.016 0.000 1.025 45 R HN 0.466 nan 8.270 nan 0.000 0.469 46 I N 4.133 124.707 120.570 0.007 0.000 2.301 46 I HA 0.116 4.285 4.170 -0.003 0.000 0.292 46 I C 0.117 176.236 176.117 0.004 0.000 1.046 46 I CA -0.209 61.100 61.300 0.016 0.000 1.282 46 I CB 1.292 39.307 38.000 0.026 0.000 1.409 46 I HN 0.644 nan 8.210 nan 0.000 0.484 47 E N 5.991 126.195 120.200 0.007 0.000 2.349 47 E HA 0.264 4.612 4.350 -0.003 0.000 0.265 47 E C -0.353 176.250 176.600 0.004 0.000 1.064 47 E CA -0.534 55.869 56.400 0.005 0.000 0.886 47 E CB 0.573 30.276 29.700 0.006 0.000 1.036 47 E HN 0.297 nan 8.360 nan 0.000 0.413 48 K N -0.342 120.059 120.400 0.001 0.000 3.203 48 K HA -0.134 4.185 4.320 -0.003 0.000 0.270 48 K C -0.973 175.611 176.600 -0.025 0.000 1.132 48 K CA 0.345 56.628 56.287 -0.006 0.000 0.794 48 K CB -1.643 30.858 32.500 0.001 0.000 1.270 48 K HN 0.358 nan 8.250 nan 0.000 0.491 49 V N -0.918 118.977 119.914 -0.031 0.000 2.311 49 V HA 0.367 4.485 4.120 -0.003 0.000 0.275 49 V C 0.544 176.550 176.094 -0.145 0.000 1.022 49 V CA -0.710 61.541 62.300 -0.082 0.000 0.830 49 V CB 1.280 33.085 31.823 -0.031 0.000 1.012 49 V HN 0.216 nan 8.190 nan 0.000 0.452 50 E N 5.067 125.044 120.200 -0.372 0.000 2.409 50 E HA 0.336 4.684 4.350 -0.003 0.000 0.257 50 E C -0.225 175.956 176.600 -0.697 0.000 1.150 50 E CA -0.102 55.990 56.400 -0.513 0.000 0.942 50 E CB 0.488 29.876 29.700 -0.520 0.000 0.979 50 E HN 1.006 nan 8.360 nan 0.000 0.447 51 H N -1.957 116.801 119.070 -0.519 0.000 2.961 51 H HA 0.320 4.874 4.556 -0.003 0.000 0.371 51 H C -0.744 174.460 175.328 -0.206 0.000 1.190 51 H CA -1.072 54.651 56.048 -0.541 0.000 1.138 51 H CB 0.983 30.113 29.762 -1.053 0.000 1.816 51 H HN 0.531 nan 8.280 nan 0.000 0.551 52 S N 1.482 117.201 115.700 0.033 0.000 2.580 52 S HA 0.001 4.469 4.470 -0.003 0.000 0.266 52 S C -0.134 174.492 174.600 0.044 0.000 1.354 52 S CA -0.487 57.759 58.200 0.076 0.000 1.008 52 S CB 0.342 63.627 63.200 0.142 0.000 0.898 52 S HN 0.589 nan 8.310 nan 0.000 0.555 53 D N 0.662 121.070 120.400 0.015 0.000 2.372 53 D HA 0.211 4.849 4.640 -0.003 0.000 0.243 53 D C 0.087 176.389 176.300 0.003 0.000 1.121 53 D CA -0.369 53.637 54.000 0.010 0.000 0.898 53 D CB 0.324 41.118 40.800 -0.010 0.000 1.202 53 D HN 0.504 nan 8.370 nan 0.000 0.428 54 L N 1.641 122.880 121.223 0.027 0.000 2.513 54 L HA 0.168 4.507 4.340 -0.003 0.000 0.272 54 L C 0.197 177.048 176.870 -0.032 0.000 1.187 54 L CA 1.072 55.926 54.840 0.023 0.000 0.895 54 L CB 0.253 42.355 42.059 0.073 0.000 1.147 54 L HN 0.288 nan 8.230 nan 0.000 0.483 55 S N 3.656 119.244 115.700 -0.186 0.000 2.656 55 S HA 0.836 5.305 4.470 -0.003 0.000 0.273 55 S C -1.261 173.111 174.600 -0.380 0.000 1.168 55 S CA -0.518 57.468 58.200 -0.358 0.000 0.817 55 S CB 0.858 63.789 63.200 -0.448 0.000 1.146 55 S HN 0.508 nan 8.310 nan 0.000 0.475 56 F N -0.445 119.436 119.950 -0.116 0.000 2.662 56 F HA 0.850 5.375 4.527 -0.002 0.000 0.312 56 F C -0.216 175.661 175.800 0.129 0.000 1.113 56 F CA -0.913 57.067 58.000 -0.034 0.000 0.951 56 F CB 0.952 39.715 39.000 -0.396 0.000 1.344 56 F HN 0.410 nan 8.300 nan 0.000 0.462 57 S N 0.271 116.167 115.700 0.328 0.000 2.694 57 S HA 0.318 4.786 4.470 -0.003 0.000 0.278 57 S C 0.768 175.334 174.600 -0.057 0.000 1.152 57 S CA -0.893 57.364 58.200 0.094 0.000 1.010 57 S CB 1.335 64.549 63.200 0.023 0.000 1.104 57 S HN 0.718 nan 8.310 nan 0.000 0.547 58 K N 0.994 121.297 120.400 -0.163 0.000 2.281 58 K HA -0.118 4.200 4.320 -0.003 0.000 0.203 58 K C 0.514 176.825 176.600 -0.482 0.000 1.046 58 K CA 1.391 57.490 56.287 -0.313 0.000 0.938 58 K CB -0.114 32.264 32.500 -0.204 0.000 0.737 58 K HN 0.577 nan 8.250 nan 0.000 0.458 59 D N -2.059 118.154 120.400 -0.312 0.000 2.491 59 D HA -0.035 4.603 4.640 -0.003 0.000 0.228 59 D C -0.462 175.764 176.300 -0.123 0.000 1.183 59 D CA -0.456 53.401 54.000 -0.238 0.000 0.827 59 D CB -0.643 40.116 40.800 -0.068 0.000 0.989 59 D HN 0.289 nan 8.370 nan 0.000 0.494 60 W N 0.161 121.401 121.300 -0.101 0.000 2.323 60 W HA -0.303 4.356 4.660 -0.002 0.000 0.261 60 W C 0.402 176.690 176.519 -0.385 0.000 1.029 60 W CA 0.613 57.763 57.345 -0.324 0.000 0.499 60 W CB -2.354 26.894 29.460 -0.353 0.000 2.045 60 W HN 0.248 nan 8.180 nan 0.000 1.374 61 S N 0.607 116.283 115.700 -0.039 0.000 2.565 61 S HA 0.639 5.107 4.470 -0.003 0.000 0.274 61 S C -0.186 174.284 174.600 -0.217 0.000 1.309 61 S CA -0.835 57.325 58.200 -0.067 0.000 1.043 61 S CB 0.858 64.070 63.200 0.020 0.000 0.939 61 S HN 0.068 nan 8.310 nan 0.000 0.504 62 F N 1.607 121.361 119.950 -0.327 0.000 2.380 62 F HA 0.529 5.054 4.527 -0.003 0.000 0.325 62 F C 0.227 175.670 175.800 -0.595 0.000 1.136 62 F CA -0.568 57.138 58.000 -0.490 0.000 1.171 62 F CB 0.666 39.234 39.000 -0.721 0.000 1.230 62 F HN 0.767 nan 8.300 nan 0.000 0.554 63 Y N -0.206 120.082 120.300 -0.019 0.000 2.479 63 Y HA 0.795 5.343 4.550 -0.003 0.000 0.338 63 Y C -2.100 174.000 175.900 0.333 0.000 1.055 63 Y CA -1.650 56.546 58.100 0.161 0.000 1.023 63 Y CB 0.845 39.403 38.460 0.164 0.000 1.287 63 Y HN 0.482 nan 8.280 nan 0.000 0.447 64 L N 4.175 125.686 121.223 0.480 0.000 2.376 64 L HA 0.657 4.995 4.340 -0.003 0.000 0.258 64 L C -1.539 175.634 176.870 0.505 0.000 1.013 64 L CA -1.210 53.855 54.840 0.375 0.000 0.822 64 L CB 2.590 44.835 42.059 0.309 0.000 1.388 64 L HN 0.777 nan 8.230 nan 0.000 0.413 65 L N 1.282 122.735 121.223 0.383 0.000 2.356 65 L HA 0.567 4.905 4.340 -0.003 0.000 0.277 65 L C -1.562 175.424 176.870 0.194 0.000 0.996 65 L CA 0.024 55.122 54.840 0.430 0.000 0.822 65 L CB 1.181 43.477 42.059 0.395 0.000 1.256 65 L HN 0.275 nan 8.230 nan 0.000 0.413 66 Y N 5.332 125.749 120.300 0.196 0.000 2.341 66 Y HA 0.617 5.165 4.550 -0.003 0.000 0.337 66 Y C -0.594 175.344 175.900 0.063 0.000 1.014 66 Y CA -0.323 57.819 58.100 0.069 0.000 1.111 66 Y CB 1.382 39.837 38.460 -0.008 0.000 1.194 66 Y HN 0.594 nan 8.280 nan 0.000 0.462 67 Y N -0.792 119.568 120.300 0.101 0.000 2.597 67 Y HA 0.831 5.380 4.550 -0.003 0.000 0.340 67 Y C -0.942 174.985 175.900 0.044 0.000 1.097 67 Y CA -1.154 56.961 58.100 0.025 0.000 1.037 67 Y CB 2.063 40.541 38.460 0.030 0.000 1.305 67 Y HN 0.524 nan 8.280 nan 0.000 0.463 68 T N 0.984 115.654 114.554 0.193 0.000 2.894 68 T HA 0.303 4.651 4.350 -0.003 0.000 0.309 68 T C -1.436 173.281 174.700 0.029 0.000 1.208 68 T CA -0.697 61.452 62.100 0.082 0.000 1.016 68 T CB 1.577 70.398 68.868 -0.079 0.000 1.192 68 T HN 0.822 nan 8.240 nan 0.000 0.491 69 E N 1.856 121.987 120.200 -0.116 0.000 2.366 69 E HA 0.546 4.894 4.350 -0.003 0.000 0.266 69 E C -0.829 175.768 176.600 -0.004 0.000 1.051 69 E CA -0.189 55.976 56.400 -0.391 0.000 0.884 69 E CB 0.696 30.145 29.700 -0.419 0.000 1.006 69 E HN 0.465 nan 8.360 nan 0.000 0.417 70 F N -1.824 117.932 119.950 -0.325 0.000 2.746 70 F HA 0.272 4.797 4.527 -0.003 0.000 0.311 70 F C -1.423 174.297 175.800 -0.133 0.000 1.135 70 F CA -1.101 56.785 58.000 -0.190 0.000 0.954 70 F CB 0.854 39.713 39.000 -0.234 0.000 1.276 70 F HN 0.082 nan 8.300 nan 0.000 0.440 71 T N 4.850 119.255 114.554 -0.248 0.000 2.801 71 T HA 0.501 4.849 4.350 -0.003 0.000 0.306 71 T C -2.719 171.841 174.700 -0.234 0.000 1.020 71 T CA -1.113 60.800 62.100 -0.311 0.000 0.948 71 T CB 0.915 69.710 68.868 -0.121 0.000 0.962 71 T HN 0.476 nan 8.240 nan 0.000 0.465 72 P HA 0.269 nan 4.420 nan 0.000 0.276 72 P C -0.173 177.174 177.300 0.078 0.000 1.230 72 P CA -0.282 62.807 63.100 -0.018 0.000 0.776 72 P CB 0.723 32.411 31.700 -0.020 0.000 0.888 73 T N -1.650 113.008 114.554 0.173 0.000 2.927 73 T HA 0.309 4.657 4.350 -0.003 0.000 0.286 73 T C 1.069 175.840 174.700 0.120 0.000 1.040 73 T CA -0.605 61.561 62.100 0.110 0.000 1.010 73 T CB 1.740 70.658 68.868 0.084 0.000 1.177 73 T HN 0.303 nan 8.240 nan 0.000 0.546 74 E N 0.179 120.423 120.200 0.072 0.000 2.077 74 E HA -0.085 4.264 4.350 -0.003 0.000 0.193 74 E C 2.000 178.632 176.600 0.053 0.000 0.989 74 E CA 1.147 57.580 56.400 0.055 0.000 0.800 74 E CB -0.009 29.710 29.700 0.032 0.000 0.746 74 E HN 0.602 nan 8.360 nan 0.000 0.452 75 K N 0.466 120.894 120.400 0.046 0.000 2.097 75 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 75 K C 0.008 176.626 176.600 0.030 0.000 1.050 75 K CA 0.676 56.981 56.287 0.030 0.000 0.938 75 K CB 0.021 32.533 32.500 0.019 0.000 0.718 75 K HN 0.133 nan 8.250 nan 0.000 0.442 76 D N 2.134 122.568 120.400 0.056 0.000 2.383 76 D HA 0.039 4.678 4.640 -0.003 0.000 0.252 76 D C -0.341 175.965 176.300 0.010 0.000 1.166 76 D CA 0.608 54.606 54.000 -0.003 0.000 0.879 76 D CB 0.848 41.670 40.800 0.035 0.000 1.164 76 D HN 0.101 nan 8.370 nan 0.000 0.462 77 E N 1.500 121.624 120.200 -0.127 0.000 2.195 77 E HA 0.415 4.763 4.350 -0.003 0.000 0.271 77 E C -0.805 175.693 176.600 -0.171 0.000 0.923 77 E CA -0.699 55.692 56.400 -0.016 0.000 0.790 77 E CB 1.544 31.249 29.700 0.007 0.000 1.155 77 E HN 0.351 nan 8.360 nan 0.000 0.402 78 Y N 0.088 120.549 120.300 0.268 0.000 2.570 78 Y HA 0.727 5.275 4.550 -0.003 0.000 0.345 78 Y C -0.134 175.882 175.900 0.193 0.000 1.014 78 Y CA -0.915 57.309 58.100 0.206 0.000 1.063 78 Y CB 2.329 40.900 38.460 0.184 0.000 1.272 78 Y HN 0.585 nan 8.280 nan 0.000 0.477 79 A N 0.316 123.287 122.820 0.252 0.000 2.604 79 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 79 A C -1.833 175.794 177.584 0.071 0.000 1.067 79 A CA -0.765 51.370 52.037 0.162 0.000 0.683 79 A CB 0.961 20.027 19.000 0.109 0.000 1.281 79 A HN 0.893 nan 8.150 nan 0.000 0.407 80 c N 1.506 120.134 118.600 0.047 0.000 2.295 80 c HA 0.803 5.371 4.570 -0.003 0.000 0.331 80 c C 0.287 174.359 174.090 -0.029 0.000 1.280 80 c CA -0.420 55.900 56.329 -0.016 0.000 1.746 80 c CB -0.108 42.391 42.510 -0.019 0.000 2.328 80 c HN 0.856 nan 8.230 nan 0.000 0.521 81 R N 4.962 125.421 120.500 -0.069 0.000 2.310 81 R HA 0.717 5.056 4.340 -0.003 0.000 0.324 81 R C -1.384 174.837 176.300 -0.131 0.000 0.955 81 R CA -0.334 55.720 56.100 -0.077 0.000 0.830 81 R CB 1.190 31.452 30.300 -0.062 0.000 1.154 81 R HN 0.718 nan 8.270 nan 0.000 0.458 82 V N 3.726 123.568 119.914 -0.120 0.000 2.715 82 V HA 0.461 4.579 4.120 -0.003 0.000 0.310 82 V C -0.596 175.428 176.094 -0.116 0.000 1.054 82 V CA -0.979 61.224 62.300 -0.161 0.000 0.928 82 V CB 1.943 33.665 31.823 -0.169 0.000 1.007 82 V HN 0.743 nan 8.190 nan 0.000 0.437 83 N N 1.703 120.328 118.700 -0.125 0.000 2.454 83 N HA 0.374 5.112 4.740 -0.003 0.000 0.291 83 N C -1.393 174.087 175.510 -0.050 0.000 1.079 83 N CA -0.447 52.557 53.050 -0.077 0.000 0.893 83 N CB 1.338 39.777 38.487 -0.080 0.000 1.512 83 N HN 0.909 nan 8.380 nan 0.000 0.497 84 H N 2.613 121.608 119.070 -0.125 0.000 2.865 84 H HA 0.309 4.864 4.556 -0.002 0.000 0.372 84 H C 0.134 175.429 175.328 -0.054 0.000 1.173 84 H CA -0.565 55.414 56.048 -0.114 0.000 1.147 84 H CB 2.227 31.903 29.762 -0.143 0.000 1.805 84 H HN 0.265 nan 8.280 nan 0.000 0.553 85 V N 2.964 122.449 119.914 -0.714 0.000 2.688 85 V HA -0.199 3.919 4.120 -0.003 0.000 0.256 85 V C 1.747 177.772 176.094 -0.117 0.000 1.084 85 V CA 2.731 64.814 62.300 -0.362 0.000 1.103 85 V CB -0.545 31.053 31.823 -0.375 0.000 0.688 85 V HN 0.896 nan 8.190 nan 0.000 0.480 86 T N -2.281 112.308 114.554 0.059 0.000 3.144 86 T HA 0.317 4.665 4.350 -0.003 0.000 0.249 86 T C 0.262 175.024 174.700 0.103 0.000 1.089 86 T CA -0.074 62.108 62.100 0.137 0.000 0.989 86 T CB -0.271 68.737 68.868 0.232 0.000 0.992 86 T HN 0.303 nan 8.240 nan 0.000 0.540 87 L N 1.799 123.067 121.223 0.075 0.000 2.341 87 L HA 0.440 4.778 4.340 -0.003 0.000 0.278 87 L C 1.254 178.131 176.870 0.011 0.000 1.005 87 L CA -0.801 54.064 54.840 0.043 0.000 0.818 87 L CB 2.059 44.144 42.059 0.043 0.000 1.259 87 L HN 0.139 nan 8.230 nan 0.000 0.418 88 S N 0.780 116.485 115.700 0.008 0.000 2.470 88 S HA 0.128 4.596 4.470 -0.003 0.000 0.225 88 S C 0.576 175.172 174.600 -0.007 0.000 1.006 88 S CA -0.011 58.188 58.200 -0.001 0.000 0.934 88 S CB 0.157 63.359 63.200 0.002 0.000 0.778 88 S HN 0.631 nan 8.310 nan 0.000 0.517 89 Q N 0.867 120.663 119.800 -0.006 0.000 2.451 89 Q HA 0.528 4.867 4.340 -0.003 0.000 0.281 89 Q C -3.151 172.840 176.000 -0.015 0.000 1.099 89 Q CA -2.255 53.541 55.803 -0.011 0.000 0.806 89 Q CB 1.251 29.984 28.738 -0.007 0.000 1.419 89 Q HN 0.088 nan 8.270 nan 0.000 0.427 90 P HA 0.122 nan 4.420 nan 0.000 0.269 90 P C -0.742 176.544 177.300 -0.023 0.000 1.209 90 P CA -0.031 63.051 63.100 -0.031 0.000 0.776 90 P CB 0.668 32.346 31.700 -0.037 0.000 0.876 91 K N 2.251 122.634 120.400 -0.028 0.000 2.130 91 K HA 0.515 4.833 4.320 -0.003 0.000 0.268 91 K C -0.652 175.937 176.600 -0.018 0.000 0.983 91 K CA -0.584 55.693 56.287 -0.018 0.000 0.893 91 K CB 0.419 32.909 32.500 -0.016 0.000 1.066 91 K HN 0.358 nan 8.250 nan 0.000 0.450 92 I N 4.134 124.703 120.570 -0.002 0.000 2.698 92 I HA 0.171 4.339 4.170 -0.003 0.000 0.276 92 I C -0.833 175.302 176.117 0.029 0.000 1.166 92 I CA -0.954 60.350 61.300 0.007 0.000 1.101 92 I CB 1.449 39.453 38.000 0.007 0.000 1.305 92 I HN 0.129 nan 8.210 nan 0.000 0.526 93 V N 4.581 124.518 119.914 0.039 0.000 2.470 93 V HA 0.172 4.290 4.120 -0.003 0.000 0.276 93 V C 0.658 176.815 176.094 0.105 0.000 1.040 93 V CA -0.425 61.918 62.300 0.071 0.000 1.008 93 V CB 0.533 32.406 31.823 0.084 0.000 0.990 93 V HN 0.567 nan 8.190 nan 0.000 0.477 94 K N 3.812 124.280 120.400 0.113 0.000 2.270 94 K HA 0.177 4.495 4.320 -0.003 0.000 0.276 94 K C -0.451 176.291 176.600 0.236 0.000 1.023 94 K CA -0.395 55.983 56.287 0.151 0.000 0.955 94 K CB 0.854 33.414 32.500 0.099 0.000 0.975 94 K HN 0.724 nan 8.250 nan 0.000 0.471 95 W N 4.420 125.778 121.300 0.096 0.000 2.437 95 W HA 0.106 4.764 4.660 -0.003 0.000 0.312 95 W C -0.664 175.926 176.519 0.119 0.000 1.242 95 W CA -0.749 56.666 57.345 0.115 0.000 1.340 95 W CB 0.080 29.616 29.460 0.126 0.000 1.327 95 W HN 0.492 nan 8.180 nan 0.000 0.476 96 D N 4.943 125.257 120.400 -0.143 0.000 2.233 96 D HA 0.186 4.824 4.640 -0.003 0.000 0.240 96 D C 1.479 177.479 176.300 -0.500 0.000 1.074 96 D CA -0.495 53.299 54.000 -0.343 0.000 0.838 96 D CB 1.194 41.930 40.800 -0.106 0.000 1.124 96 D HN 0.579 nan 8.370 nan 0.000 0.475 97 R N 2.403 122.473 120.500 -0.717 0.000 2.316 97 R HA 0.000 4.338 4.340 -0.003 0.000 0.202 97 R C -0.292 175.978 176.300 -0.049 0.000 1.029 97 R CA 0.513 56.381 56.100 -0.386 0.000 1.018 97 R CB 0.040 30.087 30.300 -0.421 0.000 0.888 97 R HN 0.366 nan 8.270 nan 0.000 0.471 98 D N 0.484 120.842 120.400 -0.070 0.000 2.354 98 D HA 0.124 4.762 4.640 -0.003 0.000 0.209 98 D C 0.916 177.235 176.300 0.032 0.000 1.015 98 D CA 0.584 54.580 54.000 -0.006 0.000 0.867 98 D CB 0.275 41.059 40.800 -0.025 0.000 0.933 98 D HN 0.247 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.633 119.600 0.055 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 99 M CA 0.000 55.357 55.300 0.096 0.000 0.988 99 M CB 0.000 32.657 32.600 0.096 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411