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 3l3j_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 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.011 38.000 0.018 0.000 1.214 2 Q N 2.521 122.374 119.800 0.088 0.000 2.353 2 Q HA 0.721 5.061 4.340 0.001 0.000 0.268 2 Q C -1.197 174.910 176.000 0.178 0.000 1.045 2 Q CA -0.633 55.276 55.803 0.176 0.000 0.811 2 Q CB 3.196 32.039 28.738 0.175 0.000 1.305 2 Q HN 0.201 nan 8.270 nan 0.000 0.447 3 R N 0.539 121.189 120.500 0.251 0.000 2.534 3 R HA 0.395 4.736 4.340 0.001 0.000 0.301 3 R C -0.650 175.733 176.300 0.139 0.000 0.961 3 R CA -0.404 55.804 56.100 0.181 0.000 0.871 3 R CB 2.183 32.588 30.300 0.174 0.000 1.170 3 R HN 0.402 nan 8.270 nan 0.000 0.446 4 T N 3.738 118.329 114.554 0.061 0.000 2.856 4 T HA 0.367 4.718 4.350 0.001 0.000 0.292 4 T C -2.250 172.419 174.700 -0.051 0.000 0.980 4 T CA -1.986 60.086 62.100 -0.047 0.000 1.091 4 T CB 0.750 69.626 68.868 0.012 0.000 0.936 4 T HN 0.243 nan 8.240 nan 0.000 0.503 5 P HA 0.283 nan 4.420 nan 0.000 0.272 5 P C -0.892 176.406 177.300 -0.002 0.000 1.223 5 P CA -0.326 62.750 63.100 -0.040 0.000 0.784 5 P CB 0.443 31.974 31.700 -0.281 0.000 0.923 6 K N 1.752 122.180 120.400 0.048 0.000 2.110 6 K HA 0.604 4.924 4.320 0.001 0.000 0.263 6 K C -0.339 176.280 176.600 0.031 0.000 0.975 6 K CA -0.482 55.826 56.287 0.035 0.000 0.895 6 K CB 0.854 33.381 32.500 0.044 0.000 1.060 6 K HN 0.363 nan 8.250 nan 0.000 0.448 7 I N 2.223 122.823 120.570 0.050 0.000 2.447 7 I HA 0.218 4.388 4.170 0.001 0.000 0.287 7 I C -0.774 175.430 176.117 0.145 0.000 1.023 7 I CA -0.580 60.767 61.300 0.079 0.000 1.083 7 I CB 1.876 39.900 38.000 0.040 0.000 1.245 7 I HN 0.384 nan 8.210 nan 0.000 0.434 8 Q N 5.296 125.243 119.800 0.246 0.000 2.337 8 Q HA 0.701 5.041 4.340 0.001 0.000 0.270 8 Q C -1.413 174.879 176.000 0.486 0.000 1.043 8 Q CA -0.897 55.112 55.803 0.343 0.000 0.794 8 Q CB 3.563 32.491 28.738 0.317 0.000 1.281 8 Q HN 0.406 nan 8.270 nan 0.000 0.446 9 V N 3.301 123.484 119.914 0.448 0.000 2.487 9 V HA 0.664 4.784 4.120 0.001 0.000 0.298 9 V C -1.097 175.329 176.094 0.553 0.000 1.028 9 V CA -0.770 61.735 62.300 0.340 0.000 0.860 9 V CB 0.574 32.535 31.823 0.231 0.000 0.991 9 V HN 0.774 nan 8.190 nan 0.000 0.427 10 Y N 1.330 121.762 120.300 0.221 0.000 2.702 10 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 10 Y C -0.333 175.635 175.900 0.113 0.000 1.203 10 Y CA -1.283 57.011 58.100 0.323 0.000 1.072 10 Y CB 0.814 39.414 38.460 0.233 0.000 1.327 10 Y HN 0.580 nan 8.280 nan 0.000 0.456 11 S N 1.178 117.090 115.700 0.353 0.000 2.585 11 S HA 0.375 4.845 4.470 0.001 0.000 0.277 11 S C 0.914 175.630 174.600 0.193 0.000 1.241 11 S CA -0.409 57.903 58.200 0.186 0.000 1.041 11 S CB 1.960 65.380 63.200 0.367 0.000 0.987 11 S HN 1.035 nan 8.310 nan 0.000 0.512 12 R N 1.037 121.576 120.500 0.066 0.000 2.091 12 R HA -0.097 4.243 4.340 0.001 0.000 0.238 12 R C 0.149 176.319 176.300 -0.216 0.000 1.136 12 R CA 1.357 57.394 56.100 -0.105 0.000 0.959 12 R CB -0.142 30.017 30.300 -0.235 0.000 0.856 12 R HN 0.797 nan 8.270 nan 0.000 0.437 13 H N -0.857 118.316 119.070 0.172 0.000 2.771 13 H HA 0.361 4.917 4.556 0.000 0.000 0.367 13 H C -2.365 173.060 175.328 0.161 0.000 1.172 13 H CA -2.795 53.334 56.048 0.135 0.000 1.186 13 H CB 1.218 31.040 29.762 0.099 0.000 1.790 13 H HN 0.012 nan 8.280 nan 0.000 0.556 14 P HA 0.046 nan 4.420 nan 0.000 0.265 14 P C -0.549 176.883 177.300 0.220 0.000 1.193 14 P CA -0.090 63.138 63.100 0.213 0.000 0.765 14 P CB 0.290 32.076 31.700 0.143 0.000 0.823 15 A N 2.794 125.778 122.820 0.273 0.000 2.488 15 A HA 0.251 4.571 4.320 0.001 0.000 0.249 15 A C 0.255 177.935 177.584 0.159 0.000 1.083 15 A CA 0.266 52.478 52.037 0.293 0.000 0.768 15 A CB -0.417 18.893 19.000 0.515 0.000 1.017 15 A HN 0.620 nan 8.150 nan 0.000 0.496 16 E N 2.638 122.895 120.200 0.096 0.000 2.287 16 E HA 0.196 4.546 4.350 0.001 0.000 0.274 16 E C -1.171 175.438 176.600 0.016 0.000 0.896 16 E CA -0.838 55.592 56.400 0.050 0.000 0.788 16 E CB 0.784 30.499 29.700 0.026 0.000 1.244 16 E HN 0.708 nan 8.360 nan 0.000 0.408 17 N N 2.429 121.148 118.700 0.033 0.000 2.411 17 N HA 0.121 4.861 4.740 0.001 0.000 0.265 17 N C 0.867 176.371 175.510 -0.010 0.000 1.266 17 N CA 1.647 54.710 53.050 0.021 0.000 0.889 17 N CB 1.013 39.524 38.487 0.040 0.000 1.069 17 N HN 0.895 nan 8.380 nan 0.000 0.476 18 G N 0.966 109.745 108.800 -0.034 0.000 2.176 18 G HA2 -0.256 3.704 3.960 0.001 0.000 0.253 18 G HA3 -0.256 3.704 3.960 0.001 0.000 0.253 18 G C -0.111 174.749 174.900 -0.066 0.000 0.979 18 G CA 0.059 45.133 45.100 -0.043 0.000 0.641 18 G HN 0.461 nan 8.290 nan 0.000 0.530 19 K N 1.460 121.807 120.400 -0.088 0.000 2.213 19 K HA 0.575 4.895 4.320 0.001 0.000 0.270 19 K C 0.721 177.220 176.600 -0.169 0.000 1.002 19 K CA 0.118 56.344 56.287 -0.100 0.000 0.868 19 K CB 1.655 34.112 32.500 -0.073 0.000 1.093 19 K HN 0.567 nan 8.250 nan 0.000 0.454 20 S N 2.908 118.513 115.700 -0.159 0.000 2.579 20 S HA 0.300 4.771 4.470 0.001 0.000 0.275 20 S C 0.179 174.661 174.600 -0.198 0.000 1.345 20 S CA -0.234 57.833 58.200 -0.221 0.000 1.031 20 S CB 0.743 63.838 63.200 -0.175 0.000 0.892 20 S HN 0.668 nan 8.310 nan 0.000 0.529 21 N N 0.025 118.553 118.700 -0.286 0.000 3.046 21 N HA 0.414 5.154 4.740 0.001 0.000 0.243 21 N C -2.251 173.187 175.510 -0.121 0.000 1.452 21 N CA -0.697 52.289 53.050 -0.107 0.000 0.882 21 N CB 1.018 39.372 38.487 -0.223 0.000 1.425 21 N HN 0.598 nan 8.380 nan 0.000 0.517 22 F N 0.960 121.010 119.950 0.168 0.000 2.436 22 F HA 0.512 5.039 4.527 0.000 0.000 0.340 22 F C 0.295 176.119 175.800 0.040 0.000 1.113 22 F CA -0.782 57.299 58.000 0.135 0.000 1.022 22 F CB 1.407 40.413 39.000 0.009 0.000 1.128 22 F HN 0.258 nan 8.300 nan 0.000 0.466 23 L N 5.140 126.305 121.223 -0.095 0.000 2.275 23 L HA 0.501 4.841 4.340 0.001 0.000 0.288 23 L C -0.921 175.746 176.870 -0.338 0.000 1.046 23 L CA -0.149 54.291 54.840 -0.666 0.000 0.805 23 L CB 0.317 41.499 42.059 -1.461 0.000 1.193 23 L HN 0.466 nan 8.230 nan 0.000 0.426 24 N N 3.645 122.065 118.700 -0.467 0.000 2.314 24 N HA 0.429 5.170 4.740 0.001 0.000 0.304 24 N C -1.516 173.777 175.510 -0.362 0.000 1.073 24 N CA -0.362 52.438 53.050 -0.417 0.000 0.822 24 N CB 1.942 39.956 38.487 -0.788 0.000 1.280 24 N HN 0.599 nan 8.380 nan 0.000 0.489 25 c N 3.065 121.642 118.600 -0.040 0.000 2.344 25 c HA 0.401 4.971 4.570 0.001 0.000 0.326 25 c C -1.082 173.207 174.090 0.332 0.000 1.201 25 c CA -0.716 55.679 56.329 0.110 0.000 1.410 25 c CB -1.230 41.313 42.510 0.056 0.000 2.070 25 c HN 0.662 nan 8.230 nan 0.000 0.445 26 Y N 6.736 127.201 120.300 0.276 0.000 2.385 26 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 26 Y C 0.022 176.095 175.900 0.288 0.000 0.965 26 Y CA -0.650 57.652 58.100 0.337 0.000 1.180 26 Y CB 1.103 39.801 38.460 0.397 0.000 1.139 26 Y HN 0.645 nan 8.280 nan 0.000 0.502 27 V N 3.834 123.800 119.914 0.088 0.000 2.427 27 V HA 0.925 5.045 4.120 0.001 0.000 0.286 27 V C -0.300 175.817 176.094 0.038 0.000 1.034 27 V CA -0.085 62.233 62.300 0.030 0.000 0.893 27 V CB 0.771 32.584 31.823 -0.017 0.000 0.982 27 V HN 0.824 nan 8.190 nan 0.000 0.452 28 S N 2.152 117.895 115.700 0.071 0.000 2.688 28 S HA 0.795 5.266 4.470 0.001 0.000 0.275 28 S C 0.711 175.425 174.600 0.191 0.000 1.175 28 S CA 0.094 58.325 58.200 0.052 0.000 0.818 28 S CB 1.057 64.037 63.200 -0.367 0.000 1.157 28 S HN 2.650 nan 8.310 nan 0.000 0.482 29 G N 0.514 109.366 108.800 0.087 0.000 2.258 29 G HA2 -0.210 3.750 3.960 0.001 0.000 0.274 29 G HA3 -0.210 3.750 3.960 0.001 0.000 0.274 29 G C -0.175 174.809 174.900 0.140 0.000 1.021 29 G CA 0.985 46.135 45.100 0.084 0.000 0.798 29 G HN 1.664 nan 8.290 nan 0.000 0.507 30 F N -1.358 118.653 119.950 0.101 0.000 2.483 30 F HA 0.904 5.431 4.527 0.000 0.000 0.329 30 F C 0.031 176.024 175.800 0.321 0.000 1.064 30 F CA -1.864 56.182 58.000 0.078 0.000 0.986 30 F CB 1.600 40.513 39.000 -0.145 0.000 1.218 30 F HN 0.182 nan 8.300 nan 0.000 0.484 31 H N 1.005 120.348 119.070 0.455 0.000 3.155 31 H HA 0.313 4.869 4.556 0.001 0.000 0.328 31 H C -3.084 172.541 175.328 0.495 0.000 1.059 31 H CA -1.516 54.818 56.048 0.477 0.000 1.378 31 H CB 2.776 32.673 29.762 0.225 0.000 1.998 31 H HN 0.403 nan 8.280 nan 0.000 0.480 32 P HA 0.023 nan 4.420 nan 0.000 0.275 32 P C 0.778 178.201 177.300 0.205 0.000 1.270 32 P CA 0.174 63.398 63.100 0.207 0.000 0.791 32 P CB 0.799 32.555 31.700 0.094 0.000 1.089 33 S N -2.104 113.441 115.700 -0.258 0.000 2.395 33 S HA -0.042 4.428 4.470 0.001 0.000 0.225 33 S C 0.517 175.096 174.600 -0.035 0.000 1.027 33 S CA 0.598 58.452 58.200 -0.576 0.000 0.965 33 S CB -0.900 61.534 63.200 -1.278 0.000 0.812 33 S HN 0.347 nan 8.310 nan 0.000 0.482 34 D N 1.627 121.982 120.400 -0.075 0.000 2.493 34 D HA 0.426 5.067 4.640 0.001 0.000 0.240 34 D C -0.378 175.899 176.300 -0.038 0.000 1.142 34 D CA 0.688 54.650 54.000 -0.065 0.000 0.872 34 D CB 0.633 41.372 40.800 -0.102 0.000 1.173 34 D HN 0.394 nan 8.370 nan 0.000 0.467 35 I N 0.903 121.434 120.570 -0.064 0.000 2.771 35 I HA 0.094 4.264 4.170 0.001 0.000 0.291 35 I C -1.422 174.610 176.117 -0.141 0.000 1.527 35 I CA -0.515 60.709 61.300 -0.127 0.000 1.024 35 I CB 1.936 39.745 38.000 -0.318 0.000 1.388 35 I HN 0.130 nan 8.210 nan 0.000 0.447 36 E N 5.912 126.008 120.200 -0.173 0.000 2.165 36 E HA 0.621 4.971 4.350 0.001 0.000 0.266 36 E C -1.734 174.694 176.600 -0.286 0.000 0.889 36 E CA -0.624 55.668 56.400 -0.179 0.000 0.756 36 E CB 2.188 31.815 29.700 -0.121 0.000 1.131 36 E HN 0.354 nan 8.360 nan 0.000 0.411 37 V N 4.190 123.843 119.914 -0.435 0.000 2.577 37 V HA 0.378 4.498 4.120 0.001 0.000 0.303 37 V C -0.699 175.150 176.094 -0.409 0.000 1.042 37 V CA -0.948 60.982 62.300 -0.617 0.000 0.872 37 V CB 2.031 33.032 31.823 -1.369 0.000 0.998 37 V HN 0.632 nan 8.190 nan 0.000 0.423 38 D N 3.859 124.114 120.400 -0.241 0.000 2.646 38 D HA 0.593 5.234 4.640 0.001 0.000 0.245 38 D C -0.688 175.559 176.300 -0.088 0.000 1.099 38 D CA -0.313 53.615 54.000 -0.120 0.000 0.849 38 D CB 2.872 43.626 40.800 -0.076 0.000 1.448 38 D HN 0.317 nan 8.370 nan 0.000 0.489 39 L N 1.724 122.921 121.223 -0.044 0.000 2.292 39 L HA 0.454 4.795 4.340 0.001 0.000 0.284 39 L C -0.122 176.750 176.870 0.004 0.000 1.065 39 L CA -0.598 54.225 54.840 -0.027 0.000 0.806 39 L CB 0.867 42.899 42.059 -0.046 0.000 1.175 39 L HN 0.114 nan 8.230 nan 0.000 0.431 40 L N 3.739 124.978 121.223 0.028 0.000 2.334 40 L HA 0.541 4.882 4.340 0.001 0.000 0.276 40 L C -0.247 176.644 176.870 0.035 0.000 1.014 40 L CA -0.664 54.189 54.840 0.022 0.000 0.815 40 L CB 1.937 43.999 42.059 0.006 0.000 1.268 40 L HN 0.539 nan 8.230 nan 0.000 0.428 41 K N 3.584 123.957 120.400 -0.046 0.000 2.507 41 K HA 0.253 4.574 4.320 0.001 0.000 0.253 41 K C -0.319 176.155 176.600 -0.211 0.000 0.969 41 K CA -0.413 55.723 56.287 -0.251 0.000 0.908 41 K CB 0.540 32.955 32.500 -0.142 0.000 1.127 41 K HN 0.653 nan 8.250 nan 0.000 0.437 42 N N 3.105 121.661 118.700 -0.240 0.000 2.725 42 N HA -0.235 4.505 4.740 0.001 0.000 0.249 42 N C 0.563 176.031 175.510 -0.069 0.000 1.103 42 N CA 1.506 54.478 53.050 -0.130 0.000 0.707 42 N CB -0.998 37.418 38.487 -0.117 0.000 1.043 42 N HN 1.100 nan 8.380 nan 0.000 0.553 43 G N -1.122 107.645 108.800 -0.054 0.000 2.345 43 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 43 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 43 G C -0.246 174.638 174.900 -0.026 0.000 1.058 43 G CA 0.260 45.342 45.100 -0.030 0.000 0.632 43 G HN 0.362 nan 8.290 nan 0.000 0.508 44 E N 1.396 121.576 120.200 -0.032 0.000 2.313 44 E HA 0.355 4.705 4.350 0.001 0.000 0.276 44 E C 0.650 177.242 176.600 -0.014 0.000 1.031 44 E CA -0.651 55.736 56.400 -0.021 0.000 0.857 44 E CB 1.213 30.901 29.700 -0.019 0.000 1.040 44 E HN 0.537 nan 8.360 nan 0.000 0.408 45 R N 3.222 123.717 120.500 -0.009 0.000 2.449 45 R HA 0.092 4.432 4.340 0.001 0.000 0.296 45 R C -0.105 176.198 176.300 0.006 0.000 1.047 45 R CA -0.181 55.916 56.100 -0.004 0.000 1.018 45 R CB 0.079 30.374 30.300 -0.008 0.000 0.962 45 R HN 0.443 nan 8.270 nan 0.000 0.428 46 I N 4.249 124.828 120.570 0.014 0.000 2.496 46 I HA 0.036 4.207 4.170 0.001 0.000 0.285 46 I C 0.698 176.825 176.117 0.017 0.000 1.080 46 I CA 0.177 61.492 61.300 0.025 0.000 1.404 46 I CB 1.087 39.110 38.000 0.039 0.000 1.403 46 I HN 0.543 nan 8.210 nan 0.000 0.539 47 E N 5.613 125.823 120.200 0.017 0.000 2.374 47 E HA 0.160 4.511 4.350 0.001 0.000 0.260 47 E C 0.038 176.644 176.600 0.011 0.000 1.101 47 E CA -0.518 55.890 56.400 0.014 0.000 0.907 47 E CB 0.537 30.244 29.700 0.012 0.000 1.014 47 E HN 0.377 nan 8.360 nan 0.000 0.427 48 K N -0.684 119.722 120.400 0.009 0.000 3.130 48 K HA -0.182 4.138 4.320 0.001 0.000 0.282 48 K C -0.465 176.122 176.600 -0.022 0.000 1.145 48 K CA 0.010 56.296 56.287 -0.001 0.000 0.831 48 K CB -1.554 30.946 32.500 -0.001 0.000 1.226 48 K HN 0.233 nan 8.250 nan 0.000 0.478 49 V N 1.337 121.244 119.914 -0.010 0.000 2.788 49 V HA -0.076 4.044 4.120 0.001 0.000 0.307 49 V C 0.910 176.935 176.094 -0.115 0.000 1.069 49 V CA 0.719 62.995 62.300 -0.040 0.000 1.173 49 V CB 0.957 32.809 31.823 0.049 0.000 0.925 49 V HN 0.176 nan 8.190 nan 0.000 0.492 50 E N 2.021 121.994 120.200 -0.379 0.000 2.212 50 E HA 0.585 4.935 4.350 0.001 0.000 0.270 50 E C -0.827 175.368 176.600 -0.675 0.000 0.956 50 E CA -0.676 55.381 56.400 -0.572 0.000 0.825 50 E CB 1.559 30.811 29.700 -0.748 0.000 1.167 50 E HN 0.950 nan 8.360 nan 0.000 0.400 51 H N -1.528 117.212 119.070 -0.550 0.000 2.731 51 H HA 0.597 5.153 4.556 0.001 0.000 0.368 51 H C -0.565 174.690 175.328 -0.123 0.000 1.168 51 H CA -1.179 54.552 56.048 -0.528 0.000 1.181 51 H CB 1.102 30.199 29.762 -1.109 0.000 1.743 51 H HN 0.389 nan 8.280 nan 0.000 0.547 52 S N 0.802 116.560 115.700 0.095 0.000 2.600 52 S HA 0.080 4.550 4.470 0.001 0.000 0.265 52 S C -0.237 174.419 174.600 0.093 0.000 1.325 52 S CA -0.861 57.400 58.200 0.102 0.000 1.002 52 S CB 0.520 63.827 63.200 0.178 0.000 0.921 52 S HN 0.699 nan 8.310 nan 0.000 0.554 53 D N 0.504 120.934 120.400 0.049 0.000 2.362 53 D HA 0.174 4.814 4.640 0.001 0.000 0.242 53 D C 0.017 176.346 176.300 0.049 0.000 1.132 53 D CA -0.344 53.687 54.000 0.053 0.000 0.907 53 D CB 0.547 41.357 40.800 0.016 0.000 1.195 53 D HN 0.411 nan 8.370 nan 0.000 0.429 54 L N 1.803 123.058 121.223 0.053 0.000 2.455 54 L HA 0.082 4.422 4.340 0.001 0.000 0.272 54 L C 0.047 176.906 176.870 -0.018 0.000 1.174 54 L CA 0.710 55.569 54.840 0.033 0.000 0.869 54 L CB 0.221 42.305 42.059 0.043 0.000 1.130 54 L HN 0.459 nan 8.230 nan 0.000 0.474 55 S N 3.354 118.948 115.700 -0.176 0.000 2.705 55 S HA 0.851 5.322 4.470 0.001 0.000 0.280 55 S C -0.810 173.595 174.600 -0.325 0.000 1.174 55 S CA -0.786 57.211 58.200 -0.338 0.000 0.823 55 S CB 1.560 64.447 63.200 -0.522 0.000 1.162 55 S HN 0.525 nan 8.310 nan 0.000 0.487 56 F N -1.595 118.200 119.950 -0.258 0.000 2.664 56 F HA 0.897 5.425 4.527 0.001 0.000 0.317 56 F C -0.241 175.581 175.800 0.037 0.000 1.108 56 F CA -1.042 56.846 58.000 -0.186 0.000 0.957 56 F CB 0.920 39.696 39.000 -0.373 0.000 1.365 56 F HN 0.546 nan 8.300 nan 0.000 0.475 57 S N 0.196 116.060 115.700 0.273 0.000 2.694 57 S HA 0.299 4.769 4.470 0.001 0.000 0.278 57 S C 0.918 175.513 174.600 -0.008 0.000 1.152 57 S CA -0.856 57.431 58.200 0.146 0.000 1.010 57 S CB 1.178 64.446 63.200 0.115 0.000 1.104 57 S HN 0.684 nan 8.310 nan 0.000 0.547 58 K N 0.954 121.286 120.400 -0.113 0.000 2.211 58 K HA -0.144 4.176 4.320 0.001 0.000 0.204 58 K C 0.959 177.302 176.600 -0.429 0.000 1.047 58 K CA 1.572 57.698 56.287 -0.269 0.000 0.935 58 K CB -0.264 32.127 32.500 -0.183 0.000 0.728 58 K HN 0.605 nan 8.250 nan 0.000 0.452 59 D N -1.486 118.777 120.400 -0.227 0.000 2.340 59 D HA -0.132 4.509 4.640 0.001 0.000 0.220 59 D C -0.081 176.217 176.300 -0.004 0.000 1.039 59 D CA -0.015 53.903 54.000 -0.137 0.000 0.866 59 D CB -0.379 40.409 40.800 -0.020 0.000 0.913 59 D HN 0.398 nan 8.370 nan 0.000 0.523 60 W N 0.119 121.412 121.300 -0.011 0.000 1.619 60 W HA -0.270 4.390 4.660 -0.000 0.000 0.250 60 W C 0.185 176.495 176.519 -0.348 0.000 1.014 60 W CA 0.418 57.644 57.345 -0.198 0.000 0.427 60 W CB -2.423 26.855 29.460 -0.304 0.000 2.027 60 W HN 0.190 nan 8.180 nan 0.000 1.216 61 S N 0.864 116.561 115.700 -0.006 0.000 2.545 61 S HA 0.615 5.086 4.470 0.001 0.000 0.275 61 S C -0.069 174.393 174.600 -0.229 0.000 1.299 61 S CA -0.739 57.398 58.200 -0.106 0.000 1.048 61 S CB 0.726 63.934 63.200 0.014 0.000 0.938 61 S HN 0.070 nan 8.310 nan 0.000 0.496 62 F N 1.820 121.604 119.950 -0.277 0.000 2.403 62 F HA 0.501 5.028 4.527 0.000 0.000 0.320 62 F C 0.331 175.804 175.800 -0.546 0.000 1.176 62 F CA -0.479 57.227 58.000 -0.491 0.000 1.206 62 F CB 0.424 38.940 39.000 -0.805 0.000 1.235 62 F HN 0.766 nan 8.300 nan 0.000 0.565 63 Y N -0.646 119.625 120.300 -0.049 0.000 2.482 63 Y HA 0.781 5.331 4.550 0.000 0.000 0.334 63 Y C -2.080 173.992 175.900 0.286 0.000 1.091 63 Y CA -1.795 56.341 58.100 0.060 0.000 1.027 63 Y CB 0.831 39.314 38.460 0.039 0.000 1.306 63 Y HN 0.489 nan 8.280 nan 0.000 0.446 64 L N 4.134 125.695 121.223 0.562 0.000 2.409 64 L HA 0.569 4.909 4.340 0.001 0.000 0.262 64 L C -1.569 175.697 176.870 0.659 0.000 0.992 64 L CA -1.195 53.974 54.840 0.548 0.000 0.817 64 L CB 2.515 44.895 42.059 0.536 0.000 1.350 64 L HN 0.750 nan 8.230 nan 0.000 0.411 65 L N 2.473 124.036 121.223 0.566 0.000 2.287 65 L HA 0.522 4.862 4.340 0.001 0.000 0.287 65 L C -1.302 175.815 176.870 0.411 0.000 1.022 65 L CA 0.038 55.204 54.840 0.543 0.000 0.814 65 L CB 0.820 43.115 42.059 0.393 0.000 1.217 65 L HN 0.246 nan 8.230 nan 0.000 0.420 66 Y N 5.358 125.837 120.300 0.299 0.000 2.387 66 Y HA 0.647 5.198 4.550 0.001 0.000 0.336 66 Y C -0.589 175.425 175.900 0.190 0.000 1.067 66 Y CA -0.326 57.886 58.100 0.186 0.000 1.114 66 Y CB 1.537 40.044 38.460 0.078 0.000 1.208 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N -1.185 119.193 120.300 0.130 0.000 2.592 67 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 67 Y C -1.126 174.834 175.900 0.100 0.000 1.136 67 Y CA -1.150 56.986 58.100 0.060 0.000 1.042 67 Y CB 1.675 40.153 38.460 0.029 0.000 1.325 67 Y HN 0.554 nan 8.280 nan 0.000 0.457 68 T N 1.107 115.796 114.554 0.225 0.000 2.894 68 T HA 0.326 4.677 4.350 0.001 0.000 0.309 68 T C -1.582 173.185 174.700 0.111 0.000 1.208 68 T CA -0.625 61.549 62.100 0.124 0.000 1.016 68 T CB 1.815 70.671 68.868 -0.021 0.000 1.192 68 T HN 0.850 nan 8.240 nan 0.000 0.491 69 E N 1.657 121.834 120.200 -0.038 0.000 2.373 69 E HA 0.540 4.891 4.350 0.001 0.000 0.267 69 E C -0.934 175.622 176.600 -0.073 0.000 1.032 69 E CA -0.228 55.959 56.400 -0.355 0.000 0.889 69 E CB 0.416 29.940 29.700 -0.292 0.000 0.984 69 E HN 0.426 nan 8.360 nan 0.000 0.425 70 F N 0.079 119.791 119.950 -0.397 0.000 2.665 70 F HA 0.426 4.953 4.527 0.000 0.000 0.308 70 F C -1.550 174.102 175.800 -0.246 0.000 1.112 70 F CA -1.028 56.794 58.000 -0.296 0.000 0.972 70 F CB 1.233 39.978 39.000 -0.425 0.000 1.295 70 F HN 0.139 nan 8.300 nan 0.000 0.440 71 T N 4.669 118.994 114.554 -0.381 0.000 2.963 71 T HA 0.435 4.785 4.350 0.001 0.000 0.343 71 T C -2.837 171.654 174.700 -0.347 0.000 1.146 71 T CA -1.180 60.669 62.100 -0.418 0.000 1.016 71 T CB 0.849 69.613 68.868 -0.174 0.000 1.046 71 T HN 0.416 nan 8.240 nan 0.000 0.496 72 P HA 0.211 nan 4.420 nan 0.000 0.268 72 P C 0.085 177.426 177.300 0.068 0.000 1.204 72 P CA -0.064 62.967 63.100 -0.115 0.000 0.768 72 P CB 0.631 32.280 31.700 -0.084 0.000 0.842 73 T N -1.433 113.241 114.554 0.201 0.000 2.773 73 T HA 0.302 4.653 4.350 0.001 0.000 0.278 73 T C 1.026 175.829 174.700 0.172 0.000 1.011 73 T CA -0.615 61.569 62.100 0.141 0.000 1.014 73 T CB 1.423 70.352 68.868 0.101 0.000 1.293 73 T HN 0.210 nan 8.240 nan 0.000 0.554 74 E N 0.784 121.050 120.200 0.111 0.000 2.007 74 E HA -0.160 4.190 4.350 0.001 0.000 0.194 74 E C 2.050 178.709 176.600 0.099 0.000 0.999 74 E CA 1.755 58.211 56.400 0.093 0.000 0.811 74 E CB -0.193 29.541 29.700 0.057 0.000 0.762 74 E HN 0.782 nan 8.360 nan 0.000 0.450 75 K N 0.618 121.065 120.400 0.077 0.000 2.097 75 K HA -0.037 4.284 4.320 0.001 0.000 0.205 75 K C 0.475 177.110 176.600 0.058 0.000 1.050 75 K CA 0.828 57.149 56.287 0.056 0.000 0.938 75 K CB -0.112 32.408 32.500 0.033 0.000 0.718 75 K HN -0.118 nan 8.250 nan 0.000 0.442 76 D N 2.885 123.333 120.400 0.080 0.000 2.356 76 D HA -0.002 4.638 4.640 0.001 0.000 0.272 76 D C -0.643 175.666 176.300 0.016 0.000 1.337 76 D CA 0.628 54.629 54.000 0.001 0.000 0.970 76 D CB 0.657 41.489 40.800 0.053 0.000 1.092 76 D HN 0.214 nan 8.370 nan 0.000 0.516 77 E N 1.898 122.055 120.200 -0.072 0.000 2.289 77 E HA 0.192 4.543 4.350 0.001 0.000 0.278 77 E C -1.201 175.336 176.600 -0.104 0.000 1.032 77 E CA -0.242 56.175 56.400 0.027 0.000 0.854 77 E CB 0.452 30.163 29.700 0.017 0.000 1.046 77 E HN 0.245 nan 8.360 nan 0.000 0.409 78 Y N 1.762 122.211 120.300 0.249 0.000 2.485 78 Y HA 0.744 5.295 4.550 0.001 0.000 0.345 78 Y C 0.163 176.154 175.900 0.152 0.000 0.998 78 Y CA -0.581 57.613 58.100 0.156 0.000 1.059 78 Y CB 2.229 40.731 38.460 0.069 0.000 1.234 78 Y HN 0.614 nan 8.280 nan 0.000 0.461 79 A N 0.678 123.629 122.820 0.219 0.000 2.567 79 A HA 0.740 5.060 4.320 0.001 0.000 0.289 79 A C -1.817 175.807 177.584 0.067 0.000 1.177 79 A CA -0.733 51.390 52.037 0.143 0.000 0.694 79 A CB 1.175 20.233 19.000 0.097 0.000 1.292 79 A HN 0.811 nan 8.150 nan 0.000 0.425 80 c N 0.377 119.003 118.600 0.043 0.000 2.441 80 c HA 0.832 5.402 4.570 0.001 0.000 0.318 80 c C -0.150 173.925 174.090 -0.025 0.000 1.222 80 c CA -0.498 55.826 56.329 -0.009 0.000 1.474 80 c CB 0.554 43.061 42.510 -0.006 0.000 2.125 80 c HN 0.901 nan 8.230 nan 0.000 0.479 81 R N 4.787 125.251 120.500 -0.060 0.000 2.343 81 R HA 0.774 5.114 4.340 0.001 0.000 0.320 81 R C -1.796 174.436 176.300 -0.114 0.000 0.956 81 R CA -0.306 55.755 56.100 -0.066 0.000 0.836 81 R CB 1.300 31.569 30.300 -0.053 0.000 1.151 81 R HN 0.649 nan 8.270 nan 0.000 0.450 82 V N 4.848 124.700 119.914 -0.104 0.000 2.588 82 V HA 0.422 4.543 4.120 0.001 0.000 0.304 82 V C -0.697 175.337 176.094 -0.101 0.000 1.042 82 V CA -0.898 61.317 62.300 -0.141 0.000 0.877 82 V CB 1.855 33.590 31.823 -0.148 0.000 0.996 82 V HN 0.779 nan 8.190 nan 0.000 0.425 83 N N 2.860 121.495 118.700 -0.108 0.000 2.229 83 N HA 0.514 5.254 4.740 0.001 0.000 0.298 83 N C -1.640 173.856 175.510 -0.024 0.000 1.114 83 N CA -0.383 52.632 53.050 -0.057 0.000 0.776 83 N CB 2.360 40.811 38.487 -0.061 0.000 1.501 83 N HN 0.912 nan 8.380 nan 0.000 0.474 84 H N 1.662 120.665 119.070 -0.112 0.000 3.042 84 H HA 0.150 4.706 4.556 0.000 0.000 0.346 84 H C 0.021 175.321 175.328 -0.047 0.000 1.294 84 H CA -0.424 55.562 56.048 -0.104 0.000 1.141 84 H CB 1.824 31.508 29.762 -0.129 0.000 1.872 84 H HN 0.257 nan 8.280 nan 0.000 0.541 85 V N 2.928 122.557 119.914 -0.476 0.000 2.546 85 V HA -0.235 3.886 4.120 0.001 0.000 0.254 85 V C 2.060 178.143 176.094 -0.017 0.000 1.076 85 V CA 3.103 65.267 62.300 -0.227 0.000 1.087 85 V CB -0.646 31.018 31.823 -0.265 0.000 0.674 85 V HN 0.902 nan 8.190 nan 0.000 0.470 86 T N -1.947 112.727 114.554 0.200 0.000 3.072 86 T HA 0.115 4.465 4.350 0.001 0.000 0.266 86 T C 0.590 175.365 174.700 0.126 0.000 1.127 86 T CA 0.353 62.584 62.100 0.218 0.000 1.107 86 T CB -0.377 68.672 68.868 0.301 0.000 0.910 86 T HN 0.380 nan 8.240 nan 0.000 0.513 87 L N 2.465 123.751 121.223 0.104 0.000 2.298 87 L HA 0.403 4.743 4.340 0.001 0.000 0.284 87 L C 1.625 178.509 176.870 0.024 0.000 1.013 87 L CA -0.672 54.200 54.840 0.054 0.000 0.824 87 L CB 1.709 43.795 42.059 0.046 0.000 1.221 87 L HN 0.167 nan 8.230 nan 0.000 0.418 88 S N 2.448 118.158 115.700 0.018 0.000 2.382 88 S HA -0.148 4.322 4.470 0.001 0.000 0.228 88 S C 0.531 175.131 174.600 0.000 0.000 1.027 88 S CA 0.601 58.805 58.200 0.007 0.000 0.991 88 S CB -0.174 63.031 63.200 0.008 0.000 0.823 88 S HN 0.744 nan 8.310 nan 0.000 0.469 89 Q N 0.502 120.303 119.800 0.001 0.000 2.372 89 Q HA 0.739 5.080 4.340 0.001 0.000 0.273 89 Q C -3.332 172.664 176.000 -0.008 0.000 1.078 89 Q CA -2.682 53.118 55.803 -0.005 0.000 0.806 89 Q CB 1.052 29.788 28.738 -0.003 0.000 1.332 89 Q HN 0.008 nan 8.270 nan 0.000 0.435 90 P HA -0.006 nan 4.420 nan 0.000 0.267 90 P C -1.172 176.117 177.300 -0.019 0.000 1.200 90 P CA -0.188 62.898 63.100 -0.024 0.000 0.772 90 P CB 0.540 32.221 31.700 -0.031 0.000 0.855 91 K N 2.843 123.228 120.400 -0.025 0.000 2.274 91 K HA 0.441 4.762 4.320 0.001 0.000 0.262 91 K C -0.664 175.926 176.600 -0.017 0.000 0.961 91 K CA -0.607 55.670 56.287 -0.016 0.000 0.833 91 K CB 0.573 33.064 32.500 -0.015 0.000 1.102 91 K HN 0.416 nan 8.250 nan 0.000 0.436 92 I N 4.535 125.103 120.570 -0.003 0.000 2.321 92 I HA 0.218 4.388 4.170 0.001 0.000 0.291 92 I C -0.525 175.607 176.117 0.024 0.000 0.998 92 I CA -1.083 60.221 61.300 0.006 0.000 1.227 92 I CB 1.675 39.681 38.000 0.009 0.000 1.368 92 I HN 0.187 nan 8.210 nan 0.000 0.466 93 V N 6.938 126.874 119.914 0.037 0.000 2.357 93 V HA 0.274 4.394 4.120 0.001 0.000 0.284 93 V C 0.198 176.352 176.094 0.101 0.000 1.018 93 V CA -0.831 61.508 62.300 0.065 0.000 0.841 93 V CB 1.542 33.407 31.823 0.071 0.000 0.991 93 V HN 0.648 nan 8.190 nan 0.000 0.437 94 K N 3.155 123.620 120.400 0.109 0.000 2.237 94 K HA 0.206 4.527 4.320 0.001 0.000 0.270 94 K C -0.530 176.209 176.600 0.230 0.000 1.015 94 K CA -0.414 55.964 56.287 0.152 0.000 0.949 94 K CB 0.974 33.537 32.500 0.106 0.000 0.976 94 K HN 0.662 nan 8.250 nan 0.000 0.472 95 W N 3.393 124.749 121.300 0.094 0.000 2.238 95 W HA 0.101 4.762 4.660 0.001 0.000 0.321 95 W C -0.576 176.013 176.519 0.117 0.000 1.293 95 W CA 0.010 57.422 57.345 0.110 0.000 1.204 95 W CB 0.575 30.108 29.460 0.122 0.000 1.167 95 W HN 0.411 nan 8.180 nan 0.000 0.553 96 D N 5.397 125.541 120.400 -0.426 0.000 2.602 96 D HA 0.138 4.779 4.640 0.001 0.000 0.245 96 D C 1.203 177.104 176.300 -0.664 0.000 1.325 96 D CA -0.530 53.180 54.000 -0.484 0.000 0.952 96 D CB 1.232 41.935 40.800 -0.161 0.000 1.317 96 D HN 0.650 nan 8.370 nan 0.000 0.577 97 R N 2.236 122.195 120.500 -0.901 0.000 2.105 97 R HA -0.128 4.212 4.340 0.001 0.000 0.239 97 R C -0.287 175.934 176.300 -0.132 0.000 1.135 97 R CA 1.229 57.001 56.100 -0.547 0.000 0.967 97 R CB -0.465 29.574 30.300 -0.435 0.000 0.861 97 R HN 0.172 nan 8.270 nan 0.000 0.442 98 D N 0.477 120.796 120.400 -0.135 0.000 2.870 98 D HA 0.240 4.881 4.640 0.001 0.000 0.241 98 D C 0.306 176.591 176.300 -0.025 0.000 1.234 98 D CA 0.208 54.179 54.000 -0.047 0.000 0.844 98 D CB 0.155 40.928 40.800 -0.046 0.000 1.051 98 D HN 0.208 nan 8.370 nan 0.000 0.469 99 M N 0.000 119.600 119.600 0.000 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.318 55.300 0.031 0.000 0.988 99 M CB 0.000 32.612 32.600 0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411