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 1t20_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 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 1 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 2 Q N 1.847 121.688 119.800 0.068 0.000 2.348 2 Q HA 0.750 5.090 4.340 0.000 0.000 0.271 2 Q C -1.328 174.783 176.000 0.185 0.000 1.067 2 Q CA -1.030 54.877 55.803 0.173 0.000 0.839 2 Q CB 3.187 32.017 28.738 0.153 0.000 1.354 2 Q HN 0.517 nan 8.270 nan 0.000 0.447 3 R N 0.285 120.960 120.500 0.291 0.000 2.564 3 R HA 0.339 4.679 4.340 0.000 0.000 0.284 3 R C -0.935 175.511 176.300 0.242 0.000 1.031 3 R CA -0.433 55.806 56.100 0.232 0.000 0.904 3 R CB 2.332 32.763 30.300 0.217 0.000 1.199 3 R HN 0.479 nan 8.270 nan 0.000 0.443 4 T N 3.910 118.558 114.554 0.156 0.000 2.907 4 T HA 0.301 4.651 4.350 0.000 0.000 0.298 4 T C -2.135 172.586 174.700 0.035 0.000 1.017 4 T CA -1.531 60.620 62.100 0.085 0.000 1.118 4 T CB 0.648 69.564 68.868 0.080 0.000 0.948 4 T HN 0.314 nan 8.240 nan 0.000 0.531 5 P HA 0.293 nan 4.420 nan 0.000 0.280 5 P C -0.845 176.438 177.300 -0.028 0.000 1.244 5 P CA -0.480 62.579 63.100 -0.069 0.000 0.784 5 P CB 0.806 32.273 31.700 -0.388 0.000 0.913 6 K N 2.632 123.046 120.400 0.022 0.000 2.118 6 K HA 0.577 4.897 4.320 0.000 0.000 0.264 6 K C -0.023 176.576 176.600 -0.001 0.000 1.000 6 K CA -0.629 55.671 56.287 0.022 0.000 0.929 6 K CB 0.780 33.308 32.500 0.047 0.000 1.021 6 K HN 0.454 nan 8.250 nan 0.000 0.463 7 I N 1.935 122.522 120.570 0.028 0.000 2.569 7 I HA 0.208 4.378 4.170 0.000 0.000 0.290 7 I C -0.831 175.363 176.117 0.128 0.000 1.088 7 I CA -0.661 60.669 61.300 0.051 0.000 1.047 7 I CB 2.089 40.101 38.000 0.019 0.000 1.237 7 I HN 0.399 nan 8.210 nan 0.000 0.421 8 Q N 5.088 125.024 119.800 0.227 0.000 2.323 8 Q HA 0.638 4.978 4.340 0.000 0.000 0.271 8 Q C -1.460 174.807 176.000 0.445 0.000 1.048 8 Q CA -0.821 55.171 55.803 0.314 0.000 0.792 8 Q CB 3.620 32.548 28.738 0.317 0.000 1.280 8 Q HN 0.399 nan 8.270 nan 0.000 0.441 9 V N 3.663 123.825 119.914 0.413 0.000 2.495 9 V HA 0.651 4.771 4.120 0.000 0.000 0.298 9 V C -1.030 175.401 176.094 0.562 0.000 1.031 9 V CA -0.661 61.851 62.300 0.353 0.000 0.871 9 V CB 0.564 32.540 31.823 0.255 0.000 0.988 9 V HN 0.758 nan 8.190 nan 0.000 0.432 10 Y N 1.375 121.783 120.300 0.180 0.000 2.741 10 Y HA 0.737 5.287 4.550 0.000 0.000 0.339 10 Y C -0.377 175.565 175.900 0.070 0.000 1.226 10 Y CA -1.343 56.914 58.100 0.261 0.000 1.072 10 Y CB 0.821 39.405 38.460 0.206 0.000 1.331 10 Y HN 0.580 nan 8.280 nan 0.000 0.453 11 S N 0.748 116.607 115.700 0.266 0.000 2.617 11 S HA 0.459 4.929 4.470 0.000 0.000 0.283 11 S C 0.746 175.438 174.600 0.154 0.000 1.189 11 S CA -0.505 57.771 58.200 0.127 0.000 1.036 11 S CB 2.160 65.563 63.200 0.339 0.000 1.014 11 S HN 1.020 nan 8.310 nan 0.000 0.522 12 R N 0.494 121.016 120.500 0.038 0.000 2.092 12 R HA -0.016 4.325 4.340 0.000 0.000 0.231 12 R C -0.172 175.923 176.300 -0.341 0.000 1.119 12 R CA 1.253 57.242 56.100 -0.186 0.000 0.970 12 R CB -0.183 29.895 30.300 -0.370 0.000 0.864 12 R HN 0.858 nan 8.270 nan 0.000 0.440 13 H N -1.239 117.945 119.070 0.191 0.000 2.771 13 H HA 0.377 4.933 4.556 0.000 0.000 0.367 13 H C -2.451 172.980 175.328 0.172 0.000 1.172 13 H CA -2.537 53.602 56.048 0.151 0.000 1.186 13 H CB 1.262 31.096 29.762 0.119 0.000 1.790 13 H HN -0.046 nan 8.280 nan 0.000 0.556 14 P HA 0.022 nan 4.420 nan 0.000 0.260 14 P C -0.763 176.667 177.300 0.216 0.000 1.185 14 P CA 0.212 63.438 63.100 0.209 0.000 0.763 14 P CB 0.195 31.983 31.700 0.147 0.000 0.776 15 A N 4.276 127.259 122.820 0.272 0.000 2.520 15 A HA 0.179 4.499 4.320 0.000 0.000 0.245 15 A C 0.317 178.001 177.584 0.166 0.000 1.072 15 A CA 0.460 52.673 52.037 0.293 0.000 0.761 15 A CB -0.109 19.196 19.000 0.508 0.000 1.004 15 A HN 0.446 nan 8.150 nan 0.000 0.499 16 E N 2.437 122.700 120.200 0.105 0.000 2.287 16 E HA 0.149 4.499 4.350 0.000 0.000 0.274 16 E C -1.192 175.424 176.600 0.027 0.000 0.896 16 E CA -0.840 55.595 56.400 0.058 0.000 0.788 16 E CB 1.213 30.932 29.700 0.032 0.000 1.244 16 E HN 0.708 nan 8.360 nan 0.000 0.408 17 N N 0.662 119.389 118.700 0.045 0.000 2.357 17 N HA 0.063 4.803 4.740 0.000 0.000 0.257 17 N C 1.270 176.780 175.510 -0.000 0.000 1.250 17 N CA 1.612 54.683 53.050 0.035 0.000 0.862 17 N CB 0.659 39.175 38.487 0.048 0.000 1.066 17 N HN 0.881 nan 8.380 nan 0.000 0.468 18 G N 1.325 110.113 108.800 -0.020 0.000 2.199 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 18 G C -0.130 174.731 174.900 -0.064 0.000 0.982 18 G CA 0.135 45.214 45.100 -0.034 0.000 0.632 18 G HN 0.561 nan 8.290 nan 0.000 0.529 19 K N 1.113 121.460 120.400 -0.088 0.000 2.307 19 K HA 0.557 4.877 4.320 0.000 0.000 0.263 19 K C 0.340 176.828 176.600 -0.188 0.000 0.973 19 K CA -0.193 56.030 56.287 -0.108 0.000 0.846 19 K CB 1.868 34.325 32.500 -0.072 0.000 1.100 19 K HN 0.160 nan 8.250 nan 0.000 0.438 20 S N 2.708 118.296 115.700 -0.187 0.000 2.561 20 S HA -0.046 4.424 4.470 0.000 0.000 0.294 20 S C -0.006 174.436 174.600 -0.264 0.000 1.294 20 S CA 0.295 58.339 58.200 -0.259 0.000 1.055 20 S CB 0.084 63.165 63.200 -0.199 0.000 0.819 20 S HN 0.730 nan 8.310 nan 0.000 0.503 21 N N 1.371 119.835 118.700 -0.392 0.000 3.526 21 N HA 0.501 5.241 4.740 0.000 0.000 0.328 21 N C -2.072 173.293 175.510 -0.241 0.000 1.601 21 N CA -0.487 52.469 53.050 -0.156 0.000 0.834 21 N CB 0.636 38.988 38.487 -0.225 0.000 1.983 21 N HN 0.520 nan 8.380 nan 0.000 0.579 22 F N 0.785 120.890 119.950 0.259 0.000 2.569 22 F HA 0.508 5.035 4.527 0.000 0.000 0.312 22 F C -0.364 175.483 175.800 0.078 0.000 1.109 22 F CA -0.711 57.418 58.000 0.216 0.000 0.919 22 F CB 1.714 40.748 39.000 0.057 0.000 1.211 22 F HN 0.202 nan 8.300 nan 0.000 0.446 23 L N 4.651 125.791 121.223 -0.140 0.000 2.282 23 L HA 0.577 4.917 4.340 0.000 0.000 0.288 23 L C -1.028 175.635 176.870 -0.345 0.000 1.033 23 L CA -0.288 54.142 54.840 -0.685 0.000 0.807 23 L CB 0.555 41.782 42.059 -1.387 0.000 1.209 23 L HN 0.470 nan 8.230 nan 0.000 0.423 24 N N 3.589 122.023 118.700 -0.443 0.000 2.314 24 N HA 0.431 5.171 4.740 0.000 0.000 0.304 24 N C -1.454 173.877 175.510 -0.299 0.000 1.073 24 N CA -0.347 52.477 53.050 -0.376 0.000 0.822 24 N CB 1.997 40.043 38.487 -0.736 0.000 1.280 24 N HN 0.604 nan 8.380 nan 0.000 0.489 25 c N 3.169 121.763 118.600 -0.010 0.000 2.344 25 c HA 0.426 4.996 4.570 0.000 0.000 0.326 25 c C -1.063 173.207 174.090 0.300 0.000 1.201 25 c CA -0.738 55.657 56.329 0.110 0.000 1.410 25 c CB -1.321 41.221 42.510 0.053 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.838 127.286 120.300 0.247 0.000 2.385 26 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 26 Y C -0.097 175.956 175.900 0.254 0.000 0.965 26 Y CA -0.649 57.635 58.100 0.306 0.000 1.180 26 Y CB 1.186 39.882 38.460 0.392 0.000 1.139 26 Y HN 0.664 nan 8.280 nan 0.000 0.502 27 V N 3.778 123.630 119.914 -0.103 0.000 2.435 27 V HA 0.941 5.061 4.120 0.000 0.000 0.290 27 V C -0.437 175.593 176.094 -0.105 0.000 1.030 27 V CA -0.181 62.039 62.300 -0.132 0.000 0.881 27 V CB 0.810 32.541 31.823 -0.154 0.000 0.983 27 V HN 0.841 nan 8.190 nan 0.000 0.445 28 S N 1.863 117.553 115.700 -0.015 0.000 2.671 28 S HA 0.839 5.309 4.470 0.000 0.000 0.277 28 S C 0.682 175.443 174.600 0.268 0.000 1.165 28 S CA -0.060 58.220 58.200 0.135 0.000 0.822 28 S CB 1.108 64.210 63.200 -0.164 0.000 1.150 28 S HN 2.617 nan 8.310 nan 0.000 0.479 29 G N 0.386 109.296 108.800 0.182 0.000 2.203 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.263 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.263 29 G C -0.222 174.804 174.900 0.209 0.000 1.012 29 G CA 0.862 46.050 45.100 0.146 0.000 0.749 29 G HN 1.568 nan 8.290 nan 0.000 0.512 30 F N -1.602 118.406 119.950 0.098 0.000 2.509 30 F HA 0.933 5.460 4.527 0.000 0.000 0.334 30 F C 0.131 176.121 175.800 0.317 0.000 1.060 30 F CA -2.187 55.862 58.000 0.081 0.000 0.997 30 F CB 1.426 40.309 39.000 -0.195 0.000 1.271 30 F HN 0.213 nan 8.300 nan 0.000 0.488 31 H N 0.427 119.771 119.070 0.456 0.000 3.153 31 H HA 0.271 4.827 4.556 0.000 0.000 0.323 31 H C -3.109 172.502 175.328 0.472 0.000 1.096 31 H CA -1.320 54.999 56.048 0.451 0.000 1.385 31 H CB 2.816 32.720 29.762 0.237 0.000 2.027 31 H HN 0.499 nan 8.280 nan 0.000 0.499 32 P HA 0.024 nan 4.420 nan 0.000 0.282 32 P C 0.706 178.096 177.300 0.150 0.000 1.286 32 P CA 0.004 63.221 63.100 0.195 0.000 0.777 32 P CB 0.856 32.639 31.700 0.138 0.000 1.184 33 S N -2.196 113.303 115.700 -0.334 0.000 2.428 33 S HA -0.049 4.421 4.470 0.000 0.000 0.230 33 S C 0.525 175.130 174.600 0.008 0.000 1.014 33 S CA 0.376 58.274 58.200 -0.504 0.000 0.957 33 S CB -0.938 61.481 63.200 -1.301 0.000 0.784 33 S HN 0.335 nan 8.310 nan 0.000 0.499 34 D N 2.146 122.543 120.400 -0.004 0.000 2.434 34 D HA 0.354 4.994 4.640 0.000 0.000 0.252 34 D C -0.307 176.053 176.300 0.101 0.000 1.185 34 D CA 0.481 54.490 54.000 0.015 0.000 0.886 34 D CB 0.537 41.318 40.800 -0.032 0.000 1.148 34 D HN 0.222 nan 8.370 nan 0.000 0.483 35 I N 1.450 122.049 120.570 0.049 0.000 2.918 35 I HA 0.221 4.391 4.170 0.000 0.000 0.301 35 I C -1.244 174.823 176.117 -0.083 0.000 1.312 35 I CA -0.690 60.602 61.300 -0.012 0.000 1.007 35 I CB 2.479 40.348 38.000 -0.219 0.000 1.281 35 I HN 0.275 nan 8.210 nan 0.000 0.440 36 E N 5.184 125.308 120.200 -0.127 0.000 2.165 36 E HA 0.660 5.010 4.350 0.000 0.000 0.266 36 E C -1.878 174.563 176.600 -0.266 0.000 0.889 36 E CA -0.526 55.785 56.400 -0.148 0.000 0.756 36 E CB 1.796 31.439 29.700 -0.095 0.000 1.131 36 E HN 0.370 nan 8.360 nan 0.000 0.411 37 V N 4.706 124.375 119.914 -0.409 0.000 2.577 37 V HA 0.421 4.541 4.120 0.000 0.000 0.303 37 V C -0.727 175.104 176.094 -0.438 0.000 1.042 37 V CA -0.888 61.041 62.300 -0.617 0.000 0.872 37 V CB 1.924 32.886 31.823 -1.436 0.000 0.998 37 V HN 0.721 nan 8.190 nan 0.000 0.423 38 D N 3.755 123.999 120.400 -0.260 0.000 2.738 38 D HA 0.595 5.235 4.640 0.000 0.000 0.237 38 D C -0.878 175.363 176.300 -0.097 0.000 1.123 38 D CA -0.353 53.567 54.000 -0.133 0.000 0.856 38 D CB 3.059 43.811 40.800 -0.081 0.000 1.552 38 D HN 0.305 nan 8.370 nan 0.000 0.480 39 L N 1.703 122.895 121.223 -0.053 0.000 2.325 39 L HA 0.538 4.878 4.340 0.000 0.000 0.279 39 L C -0.283 176.588 176.870 0.002 0.000 1.054 39 L CA -0.694 54.126 54.840 -0.034 0.000 0.804 39 L CB 1.161 43.190 42.059 -0.051 0.000 1.200 39 L HN 0.122 nan 8.230 nan 0.000 0.436 40 L N 2.868 124.110 121.223 0.032 0.000 2.354 40 L HA 0.582 4.922 4.340 0.000 0.000 0.269 40 L C -0.514 176.389 176.870 0.055 0.000 1.005 40 L CA -0.766 54.094 54.840 0.034 0.000 0.819 40 L CB 2.180 44.243 42.059 0.006 0.000 1.311 40 L HN 0.504 nan 8.230 nan 0.000 0.423 41 K N 2.695 123.081 120.400 -0.024 0.000 2.483 41 K HA 0.290 4.610 4.320 0.000 0.000 0.256 41 K C -0.560 175.928 176.600 -0.186 0.000 0.961 41 K CA -0.467 55.687 56.287 -0.221 0.000 0.873 41 K CB 0.685 33.147 32.500 -0.063 0.000 1.107 41 K HN 0.671 nan 8.250 nan 0.000 0.432 42 N N 3.264 121.823 118.700 -0.234 0.000 2.725 42 N HA -0.216 4.524 4.740 0.000 0.000 0.251 42 N C 0.551 176.019 175.510 -0.070 0.000 1.031 42 N CA 1.480 54.453 53.050 -0.128 0.000 0.720 42 N CB -1.224 37.198 38.487 -0.107 0.000 0.930 42 N HN 1.124 nan 8.380 nan 0.000 0.543 43 G N -0.712 108.055 108.800 -0.056 0.000 2.212 43 G HA2 -0.366 3.594 3.960 0.000 0.000 0.266 43 G HA3 -0.366 3.594 3.960 0.000 0.000 0.266 43 G C -0.114 174.772 174.900 -0.025 0.000 0.978 43 G CA 0.880 45.962 45.100 -0.030 0.000 0.632 43 G HN 0.689 nan 8.290 nan 0.000 0.537 44 E N 0.244 120.427 120.200 -0.028 0.000 2.204 44 E HA 0.559 4.909 4.350 0.000 0.000 0.276 44 E C 0.623 177.219 176.600 -0.007 0.000 0.974 44 E CA -1.091 55.300 56.400 -0.016 0.000 0.815 44 E CB 0.667 30.359 29.700 -0.014 0.000 1.119 44 E HN 0.349 nan 8.360 nan 0.000 0.393 45 R N 4.380 124.877 120.500 -0.005 0.000 2.537 45 R HA 0.145 4.485 4.340 0.000 0.000 0.280 45 R C -0.440 175.866 176.300 0.009 0.000 1.058 45 R CA -0.099 56.001 56.100 -0.001 0.000 1.057 45 R CB 0.366 30.662 30.300 -0.006 0.000 0.973 45 R HN 0.524 nan 8.270 nan 0.000 0.438 46 I N 4.253 124.832 120.570 0.015 0.000 2.365 46 I HA 0.048 4.218 4.170 0.000 0.000 0.291 46 I C 1.092 177.217 176.117 0.012 0.000 1.004 46 I CA -0.427 60.887 61.300 0.023 0.000 1.311 46 I CB 1.795 39.813 38.000 0.031 0.000 1.401 46 I HN 0.703 nan 8.210 nan 0.000 0.491 47 E N 3.867 124.074 120.200 0.012 0.000 2.086 47 E HA -0.017 4.333 4.350 0.000 0.000 0.190 47 E C 0.476 177.077 176.600 0.000 0.000 0.975 47 E CA 0.865 57.270 56.400 0.007 0.000 0.813 47 E CB 0.128 29.832 29.700 0.007 0.000 0.768 47 E HN 0.357 nan 8.360 nan 0.000 0.457 48 K N 1.882 122.281 120.400 -0.002 0.000 3.006 48 K HA 0.186 4.506 4.320 0.000 0.000 0.265 48 K C -0.419 176.159 176.600 -0.037 0.000 1.279 48 K CA -0.114 56.165 56.287 -0.014 0.000 1.229 48 K CB -0.259 32.239 32.500 -0.003 0.000 1.555 48 K HN -0.099 nan 8.250 nan 0.000 0.300 49 V N 0.975 120.861 119.914 -0.046 0.000 2.513 49 V HA 0.299 4.419 4.120 0.000 0.000 0.299 49 V C 0.324 176.317 176.094 -0.168 0.000 1.035 49 V CA -0.755 61.494 62.300 -0.086 0.000 0.889 49 V CB 2.059 33.885 31.823 0.005 0.000 0.988 49 V HN 0.375 nan 8.190 nan 0.000 0.440 50 E N 2.221 122.161 120.200 -0.434 0.000 2.355 50 E HA 0.751 5.101 4.350 0.000 0.000 0.261 50 E C -1.499 174.666 176.600 -0.725 0.000 0.943 50 E CA -0.858 55.190 56.400 -0.586 0.000 0.806 50 E CB 2.597 31.908 29.700 -0.647 0.000 1.286 50 E HN 0.988 nan 8.360 nan 0.000 0.424 51 H N -2.446 116.313 119.070 -0.519 0.000 3.016 51 H HA 0.451 5.007 4.556 0.000 0.000 0.362 51 H C -0.852 174.404 175.328 -0.120 0.000 1.233 51 H CA -1.021 54.748 56.048 -0.463 0.000 1.124 51 H CB 0.754 29.849 29.762 -1.112 0.000 1.850 51 H HN 0.429 nan 8.280 nan 0.000 0.549 52 S N 0.331 116.130 115.700 0.166 0.000 2.634 52 S HA 0.164 4.634 4.470 0.000 0.000 0.261 52 S C -0.320 174.377 174.600 0.160 0.000 1.271 52 S CA -0.774 57.521 58.200 0.158 0.000 0.985 52 S CB 0.445 63.756 63.200 0.185 0.000 0.968 52 S HN 0.669 nan 8.310 nan 0.000 0.568 53 D N 0.938 121.392 120.400 0.090 0.000 2.351 53 D HA 0.186 4.826 4.640 0.000 0.000 0.251 53 D C 0.108 176.426 176.300 0.030 0.000 1.137 53 D CA -0.313 53.726 54.000 0.065 0.000 0.879 53 D CB 0.676 41.493 40.800 0.029 0.000 1.181 53 D HN 0.486 nan 8.370 nan 0.000 0.448 54 L N 2.359 123.596 121.223 0.025 0.000 2.640 54 L HA -0.017 4.323 4.340 0.000 0.000 0.280 54 L C 0.208 177.046 176.870 -0.053 0.000 1.229 54 L CA 1.144 55.976 54.840 -0.014 0.000 0.919 54 L CB 0.174 42.221 42.059 -0.019 0.000 1.168 54 L HN 0.296 nan 8.230 nan 0.000 0.496 55 S N 3.716 119.287 115.700 -0.215 0.000 2.671 55 S HA 0.874 5.344 4.470 0.000 0.000 0.277 55 S C -1.095 173.235 174.600 -0.451 0.000 1.165 55 S CA -0.469 57.489 58.200 -0.403 0.000 0.822 55 S CB 0.926 63.795 63.200 -0.551 0.000 1.150 55 S HN 0.569 nan 8.310 nan 0.000 0.479 56 F N -0.487 119.296 119.950 -0.279 0.000 2.664 56 F HA 0.866 5.393 4.527 0.000 0.000 0.317 56 F C -0.195 175.675 175.800 0.116 0.000 1.108 56 F CA -0.927 56.977 58.000 -0.160 0.000 0.957 56 F CB 0.789 39.574 39.000 -0.358 0.000 1.365 56 F HN 0.418 nan 8.300 nan 0.000 0.475 57 S N 0.242 116.172 115.700 0.382 0.000 2.694 57 S HA 0.297 4.767 4.470 0.000 0.000 0.278 57 S C 0.845 175.469 174.600 0.040 0.000 1.152 57 S CA -0.666 57.649 58.200 0.193 0.000 1.010 57 S CB 1.290 64.560 63.200 0.117 0.000 1.104 57 S HN 0.695 nan 8.310 nan 0.000 0.547 58 K N 1.626 121.971 120.400 -0.091 0.000 2.103 58 K HA -0.133 4.187 4.320 0.000 0.000 0.207 58 K C 1.182 177.521 176.600 -0.436 0.000 1.048 58 K CA 1.682 57.815 56.287 -0.258 0.000 0.930 58 K CB -0.328 32.071 32.500 -0.168 0.000 0.716 58 K HN 0.663 nan 8.250 nan 0.000 0.444 59 D N -2.264 117.994 120.400 -0.236 0.000 2.328 59 D HA -0.113 4.527 4.640 0.000 0.000 0.226 59 D C -0.126 176.149 176.300 -0.042 0.000 1.066 59 D CA 0.072 53.976 54.000 -0.160 0.000 0.861 59 D CB -0.432 40.352 40.800 -0.027 0.000 0.912 59 D HN 0.422 nan 8.370 nan 0.000 0.521 60 W N 0.197 121.439 121.300 -0.097 0.000 1.828 60 W HA -0.276 4.384 4.660 0.000 0.000 0.253 60 W C 0.305 176.560 176.519 -0.440 0.000 1.019 60 W CA 0.435 57.572 57.345 -0.346 0.000 0.447 60 W CB -2.511 26.715 29.460 -0.390 0.000 2.033 60 W HN 0.167 nan 8.180 nan 0.000 1.268 61 S N 0.736 116.404 115.700 -0.054 0.000 2.580 61 S HA 0.595 5.065 4.470 0.000 0.000 0.274 61 S C -0.162 174.265 174.600 -0.288 0.000 1.329 61 S CA -0.643 57.472 58.200 -0.141 0.000 1.036 61 S CB 0.851 64.062 63.200 0.019 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.385 121.159 119.950 -0.293 0.000 2.380 62 F HA 0.556 5.083 4.527 0.000 0.000 0.325 62 F C 0.259 175.788 175.800 -0.451 0.000 1.136 62 F CA -0.660 57.031 58.000 -0.515 0.000 1.171 62 F CB 0.606 39.016 39.000 -0.984 0.000 1.230 62 F HN 0.754 nan 8.300 nan 0.000 0.554 63 Y N -0.613 119.694 120.300 0.012 0.000 2.513 63 Y HA 0.817 5.367 4.550 0.000 0.000 0.340 63 Y C -2.034 174.031 175.900 0.275 0.000 1.055 63 Y CA -1.725 56.461 58.100 0.143 0.000 1.020 63 Y CB 1.114 39.653 38.460 0.130 0.000 1.301 63 Y HN 0.469 nan 8.280 nan 0.000 0.453 64 L N 3.888 125.398 121.223 0.478 0.000 2.466 64 L HA 0.551 4.891 4.340 0.000 0.000 0.258 64 L C -1.693 175.480 176.870 0.507 0.000 0.973 64 L CA -1.083 54.003 54.840 0.411 0.000 0.826 64 L CB 2.637 44.909 42.059 0.356 0.000 1.372 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 2.164 123.653 121.223 0.442 0.000 2.325 65 L HA 0.558 4.898 4.340 0.000 0.000 0.281 65 L C -1.412 175.667 176.870 0.348 0.000 1.004 65 L CA 0.032 55.164 54.840 0.485 0.000 0.823 65 L CB 0.932 43.235 42.059 0.407 0.000 1.236 65 L HN 0.264 nan 8.230 nan 0.000 0.415 66 Y N 5.398 125.866 120.300 0.280 0.000 2.361 66 Y HA 0.643 5.193 4.550 0.000 0.000 0.332 66 Y C -0.514 175.491 175.900 0.175 0.000 1.101 66 Y CA -0.181 58.018 58.100 0.165 0.000 1.137 66 Y CB 1.453 39.948 38.460 0.058 0.000 1.207 66 Y HN 0.605 nan 8.280 nan 0.000 0.463 67 Y N -1.163 119.206 120.300 0.114 0.000 2.638 67 Y HA 0.783 5.333 4.550 0.000 0.000 0.335 67 Y C -1.003 174.930 175.900 0.056 0.000 1.155 67 Y CA -1.340 56.782 58.100 0.038 0.000 1.046 67 Y CB 1.771 40.245 38.460 0.024 0.000 1.303 67 Y HN 0.528 nan 8.280 nan 0.000 0.460 68 T N 0.512 115.169 114.554 0.172 0.000 2.942 68 T HA 0.264 4.614 4.350 0.000 0.000 0.327 68 T C -1.806 172.963 174.700 0.115 0.000 1.360 68 T CA -0.650 61.508 62.100 0.096 0.000 1.055 68 T CB 1.735 70.581 68.868 -0.037 0.000 1.261 68 T HN 0.881 nan 8.240 nan 0.000 0.485 69 E N 2.151 122.367 120.200 0.026 0.000 2.354 69 E HA 0.566 4.916 4.350 0.000 0.000 0.269 69 E C -0.835 175.743 176.600 -0.036 0.000 1.036 69 E CA -0.398 55.849 56.400 -0.255 0.000 0.876 69 E CB 0.451 29.946 29.700 -0.342 0.000 1.009 69 E HN 0.439 nan 8.360 nan 0.000 0.416 70 F N -0.103 119.620 119.950 -0.379 0.000 2.741 70 F HA 0.511 5.038 4.527 0.000 0.000 0.313 70 F C -1.502 174.149 175.800 -0.248 0.000 1.153 70 F CA -1.090 56.732 58.000 -0.297 0.000 0.931 70 F CB 1.390 40.118 39.000 -0.454 0.000 1.335 70 F HN 0.113 nan 8.300 nan 0.000 0.460 71 T N 3.676 117.961 114.554 -0.449 0.000 2.963 71 T HA 0.439 4.789 4.350 0.000 0.000 0.328 71 T C -2.896 171.613 174.700 -0.318 0.000 1.048 71 T CA -1.037 60.778 62.100 -0.475 0.000 1.033 71 T CB 1.318 70.072 68.868 -0.190 0.000 1.010 71 T HN 0.517 nan 8.240 nan 0.000 0.469 72 P HA 0.267 nan 4.420 nan 0.000 0.271 72 P C -0.234 177.149 177.300 0.137 0.000 1.218 72 P CA -0.117 63.019 63.100 0.060 0.000 0.780 72 P CB 0.823 32.622 31.700 0.165 0.000 0.901 73 T N -2.496 112.208 114.554 0.249 0.000 2.864 73 T HA 0.236 4.586 4.350 0.000 0.000 0.289 73 T C 0.912 175.714 174.700 0.170 0.000 1.082 73 T CA -0.671 61.524 62.100 0.159 0.000 1.009 73 T CB 1.745 70.690 68.868 0.127 0.000 1.234 73 T HN 0.447 nan 8.240 nan 0.000 0.526 74 E N 0.153 120.417 120.200 0.107 0.000 2.274 74 E HA -0.087 4.263 4.350 0.000 0.000 0.194 74 E C 1.592 178.240 176.600 0.080 0.000 0.996 74 E CA 0.997 57.448 56.400 0.085 0.000 0.840 74 E CB 0.022 29.753 29.700 0.052 0.000 0.772 74 E HN 0.703 nan 8.360 nan 0.000 0.491 75 K N -0.097 120.350 120.400 0.079 0.000 2.161 75 K HA 0.076 4.396 4.320 0.000 0.000 0.205 75 K C 0.450 177.083 176.600 0.055 0.000 1.035 75 K CA 0.049 56.369 56.287 0.055 0.000 0.970 75 K CB -0.323 32.199 32.500 0.036 0.000 0.866 75 K HN -0.138 nan 8.250 nan 0.000 0.461 76 D N 2.752 123.188 120.400 0.060 0.000 2.648 76 D HA -0.038 4.602 4.640 0.000 0.000 0.229 76 D C -0.227 176.050 176.300 -0.039 0.000 1.119 76 D CA 1.002 54.987 54.000 -0.024 0.000 0.850 76 D CB 0.508 41.307 40.800 -0.001 0.000 1.169 76 D HN 0.224 nan 8.370 nan 0.000 0.489 77 E N 1.412 121.501 120.200 -0.185 0.000 2.191 77 E HA 0.380 4.730 4.350 0.000 0.000 0.274 77 E C -0.624 175.785 176.600 -0.319 0.000 0.948 77 E CA -0.621 55.727 56.400 -0.087 0.000 0.802 77 E CB 1.259 30.942 29.700 -0.028 0.000 1.137 77 E HN 0.314 nan 8.360 nan 0.000 0.397 78 Y N -0.213 120.227 120.300 0.234 0.000 2.536 78 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 78 Y C 0.069 176.053 175.900 0.140 0.000 1.000 78 Y CA -0.712 57.467 58.100 0.131 0.000 1.051 78 Y CB 2.341 40.812 38.460 0.019 0.000 1.259 78 Y HN 0.612 nan 8.280 nan 0.000 0.468 79 A N 0.434 123.378 122.820 0.207 0.000 2.601 79 A HA 0.632 4.952 4.320 0.000 0.000 0.291 79 A C -1.948 175.673 177.584 0.062 0.000 1.075 79 A CA -0.755 51.365 52.037 0.138 0.000 0.671 79 A CB 0.958 20.015 19.000 0.095 0.000 1.277 79 A HN 0.833 nan 8.150 nan 0.000 0.417 80 c N 0.735 119.360 118.600 0.041 0.000 2.379 80 c HA 0.842 5.412 4.570 0.000 0.000 0.323 80 c C 0.071 174.142 174.090 -0.033 0.000 1.262 80 c CA -0.448 55.873 56.329 -0.013 0.000 1.581 80 c CB 0.451 42.953 42.510 -0.013 0.000 2.221 80 c HN 0.894 nan 8.230 nan 0.000 0.497 81 R N 4.677 125.137 120.500 -0.068 0.000 2.343 81 R HA 0.747 5.087 4.340 0.000 0.000 0.320 81 R C -1.652 174.574 176.300 -0.123 0.000 0.956 81 R CA -0.309 55.747 56.100 -0.073 0.000 0.836 81 R CB 1.215 31.480 30.300 -0.059 0.000 1.151 81 R HN 0.664 nan 8.270 nan 0.000 0.450 82 V N 4.352 124.197 119.914 -0.115 0.000 2.540 82 V HA 0.388 4.508 4.120 0.000 0.000 0.302 82 V C -0.729 175.301 176.094 -0.107 0.000 1.035 82 V CA -0.929 61.278 62.300 -0.155 0.000 0.873 82 V CB 1.818 33.534 31.823 -0.179 0.000 0.992 82 V HN 0.748 nan 8.190 nan 0.000 0.428 83 N N 2.483 121.120 118.700 -0.105 0.000 2.258 83 N HA 0.518 5.258 4.740 0.000 0.000 0.299 83 N C -1.260 174.252 175.510 0.004 0.000 1.047 83 N CA -0.446 52.575 53.050 -0.047 0.000 0.814 83 N CB 1.542 39.999 38.487 -0.050 0.000 1.413 83 N HN 0.897 nan 8.380 nan 0.000 0.478 84 H N 2.055 121.067 119.070 -0.095 0.000 3.016 84 H HA 0.225 4.781 4.556 0.000 0.000 0.362 84 H C 0.025 175.335 175.328 -0.030 0.000 1.233 84 H CA -0.584 55.417 56.048 -0.078 0.000 1.124 84 H CB 1.901 31.601 29.762 -0.103 0.000 1.850 84 H HN 0.284 nan 8.280 nan 0.000 0.549 85 V N 2.545 122.154 119.914 -0.508 0.000 2.469 85 V HA -0.217 3.903 4.120 0.000 0.000 0.251 85 V C 2.090 178.124 176.094 -0.100 0.000 1.064 85 V CA 2.980 65.112 62.300 -0.280 0.000 1.066 85 V CB -0.605 31.031 31.823 -0.312 0.000 0.667 85 V HN 0.911 nan 8.190 nan 0.000 0.461 86 T N -2.077 112.493 114.554 0.027 0.000 3.160 86 T HA 0.166 4.516 4.350 0.000 0.000 0.257 86 T C 0.503 175.267 174.700 0.107 0.000 1.147 86 T CA 0.172 62.357 62.100 0.142 0.000 1.064 86 T CB -0.433 68.605 68.868 0.284 0.000 0.949 86 T HN 0.358 nan 8.240 nan 0.000 0.526 87 L N 1.522 122.796 121.223 0.085 0.000 2.296 87 L HA 0.406 4.746 4.340 0.000 0.000 0.286 87 L C 1.204 178.086 176.870 0.021 0.000 1.023 87 L CA -0.759 54.112 54.840 0.051 0.000 0.812 87 L CB 1.753 43.841 42.059 0.048 0.000 1.223 87 L HN 0.051 nan 8.230 nan 0.000 0.421 88 S N 1.732 117.442 115.700 0.016 0.000 2.368 88 S HA -0.137 4.333 4.470 0.000 0.000 0.225 88 S C 0.448 175.049 174.600 0.001 0.000 1.030 88 S CA 1.133 59.337 58.200 0.007 0.000 0.999 88 S CB -0.135 63.069 63.200 0.008 0.000 0.844 88 S HN 0.770 nan 8.310 nan 0.000 0.459 89 Q N -0.099 119.702 119.800 0.001 0.000 2.456 89 Q HA 0.536 4.876 4.340 0.000 0.000 0.284 89 Q C -3.473 172.522 176.000 -0.007 0.000 1.061 89 Q CA -2.615 53.186 55.803 -0.004 0.000 0.799 89 Q CB 0.847 29.582 28.738 -0.004 0.000 1.445 89 Q HN -0.132 nan 8.270 nan 0.000 0.411 90 P HA -0.057 nan 4.420 nan 0.000 0.263 90 P C -1.129 176.159 177.300 -0.020 0.000 1.175 90 P CA 0.299 63.385 63.100 -0.023 0.000 0.761 90 P CB 0.432 32.115 31.700 -0.028 0.000 0.794 91 K N 3.551 123.935 120.400 -0.026 0.000 2.159 91 K HA 0.509 4.829 4.320 0.000 0.000 0.266 91 K C -0.776 175.810 176.600 -0.022 0.000 0.975 91 K CA -0.587 55.688 56.287 -0.019 0.000 0.865 91 K CB 0.569 33.057 32.500 -0.021 0.000 1.087 91 K HN 0.388 nan 8.250 nan 0.000 0.446 92 I N 4.184 124.750 120.570 -0.007 0.000 2.447 92 I HA 0.236 4.406 4.170 0.000 0.000 0.287 92 I C -0.981 175.148 176.117 0.021 0.000 1.023 92 I CA -1.145 60.156 61.300 0.001 0.000 1.083 92 I CB 2.080 40.082 38.000 0.004 0.000 1.245 92 I HN 0.241 nan 8.210 nan 0.000 0.434 93 V N 6.381 126.315 119.914 0.034 0.000 2.378 93 V HA 0.308 4.428 4.120 0.000 0.000 0.288 93 V C 0.147 176.300 176.094 0.098 0.000 1.016 93 V CA -0.824 61.513 62.300 0.063 0.000 0.840 93 V CB 1.557 33.423 31.823 0.072 0.000 0.994 93 V HN 0.656 nan 8.190 nan 0.000 0.431 94 K N 3.606 124.069 120.400 0.105 0.000 2.237 94 K HA 0.172 4.492 4.320 0.000 0.000 0.270 94 K C -0.557 176.179 176.600 0.227 0.000 1.015 94 K CA -0.560 55.815 56.287 0.147 0.000 0.949 94 K CB 0.868 33.427 32.500 0.100 0.000 0.976 94 K HN 0.671 nan 8.250 nan 0.000 0.472 95 W N 4.493 125.845 121.300 0.087 0.000 2.238 95 W HA 0.149 4.809 4.660 0.000 0.000 0.321 95 W C -0.737 175.848 176.519 0.110 0.000 1.293 95 W CA -0.242 57.165 57.345 0.105 0.000 1.204 95 W CB 0.580 30.114 29.460 0.124 0.000 1.167 95 W HN 0.495 nan 8.180 nan 0.000 0.553 96 D N 5.378 125.584 120.400 -0.324 0.000 2.549 96 D HA 0.217 4.857 4.640 0.000 0.000 0.251 96 D C 0.992 176.890 176.300 -0.670 0.000 1.153 96 D CA -0.417 53.308 54.000 -0.458 0.000 0.861 96 D CB 1.295 42.007 40.800 -0.145 0.000 1.207 96 D HN 0.583 nan 8.370 nan 0.000 0.543 97 R N 1.688 121.666 120.500 -0.870 0.000 2.117 97 R HA -0.121 4.219 4.340 0.000 0.000 0.243 97 R C 0.423 176.642 176.300 -0.136 0.000 1.143 97 R CA 1.309 57.094 56.100 -0.525 0.000 0.968 97 R CB 0.130 30.191 30.300 -0.397 0.000 0.863 97 R HN 0.440 nan 8.270 nan 0.000 0.444 98 D N -0.440 119.885 120.400 -0.125 0.000 2.370 98 D HA 0.122 4.762 4.640 0.000 0.000 0.230 98 D C 0.473 176.770 176.300 -0.005 0.000 1.143 98 D CA 0.566 54.544 54.000 -0.038 0.000 0.834 98 D CB 0.321 41.095 40.800 -0.043 0.000 0.944 98 D HN 0.219 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.056 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