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 3dmm_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHASMAE PKTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.265 176.300 -0.059 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 1 I N 2.796 123.354 120.570 -0.021 0.000 2.529 1 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 1 I C 0.279 176.452 176.117 0.093 0.000 1.082 1 I CA 0.401 61.715 61.300 0.024 0.000 1.406 1 I CB 0.441 38.460 38.000 0.032 0.000 1.405 1 I HN 0.484 nan 8.210 nan 0.000 0.548 2 Q N 3.158 123.081 119.800 0.205 0.000 2.470 2 Q HA -0.130 4.209 4.340 -0.001 0.000 0.281 2 Q C -0.773 175.386 176.000 0.265 0.000 1.260 2 Q CA 0.326 56.269 55.803 0.234 0.000 0.815 2 Q CB -1.201 27.620 28.738 0.137 0.000 1.204 2 Q HN 0.678 nan 8.270 nan 0.000 0.444 3 K N 1.299 121.891 120.400 0.320 0.000 2.416 3 K HA 0.145 4.465 4.320 -0.001 0.000 0.283 3 K C 0.715 177.490 176.600 0.292 0.000 1.037 3 K CA 0.214 56.662 56.287 0.268 0.000 0.995 3 K CB 0.628 33.285 32.500 0.261 0.000 0.938 3 K HN 0.192 nan 8.250 nan 0.000 0.475 4 T N 3.504 118.178 114.554 0.201 0.000 2.869 4 T HA 0.213 4.562 4.350 -0.001 0.000 0.295 4 T C -2.409 172.354 174.700 0.105 0.000 0.987 4 T CA -1.868 60.331 62.100 0.165 0.000 1.109 4 T CB 0.504 69.447 68.868 0.125 0.000 0.932 4 T HN 0.217 nan 8.240 nan 0.000 0.518 5 P HA 0.142 nan 4.420 nan 0.000 0.265 5 P C -0.662 176.652 177.300 0.023 0.000 1.193 5 P CA -0.126 62.970 63.100 -0.006 0.000 0.765 5 P CB 0.352 31.930 31.700 -0.204 0.000 0.823 6 Q N 2.435 122.262 119.800 0.044 0.000 2.256 6 Q HA 0.566 4.905 4.340 -0.001 0.000 0.257 6 Q C -0.136 175.874 176.000 0.016 0.000 0.936 6 Q CA -0.333 55.488 55.803 0.029 0.000 0.903 6 Q CB 1.701 30.455 28.738 0.027 0.000 1.263 6 Q HN 0.441 nan 8.270 nan 0.000 0.440 7 I N 1.416 122.007 120.570 0.034 0.000 2.582 7 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 7 I C -0.342 175.847 176.117 0.121 0.000 1.066 7 I CA -0.665 60.670 61.300 0.058 0.000 1.053 7 I CB 2.171 40.190 38.000 0.030 0.000 1.241 7 I HN 0.266 nan 8.210 nan 0.000 0.421 8 Q N 4.598 124.521 119.800 0.205 0.000 2.347 8 Q HA 0.653 4.992 4.340 -0.001 0.000 0.271 8 Q C -1.556 174.664 176.000 0.366 0.000 1.064 8 Q CA -0.828 55.157 55.803 0.304 0.000 0.800 8 Q CB 3.703 32.665 28.738 0.374 0.000 1.304 8 Q HN 0.388 nan 8.270 nan 0.000 0.438 9 V N 3.487 123.617 119.914 0.360 0.000 2.443 9 V HA 0.528 4.647 4.120 -0.001 0.000 0.293 9 V C -1.321 175.027 176.094 0.424 0.000 1.021 9 V CA -0.747 61.704 62.300 0.251 0.000 0.848 9 V CB 0.537 32.482 31.823 0.203 0.000 0.998 9 V HN 0.713 nan 8.190 nan 0.000 0.424 10 Y N 1.922 122.315 120.300 0.153 0.000 2.625 10 Y HA 0.869 5.421 4.550 0.002 0.000 0.338 10 Y C -0.077 175.829 175.900 0.010 0.000 1.123 10 Y CA -1.413 56.821 58.100 0.224 0.000 1.046 10 Y CB 1.294 39.853 38.460 0.166 0.000 1.299 10 Y HN 0.532 nan 8.280 nan 0.000 0.464 11 S N 0.474 116.267 115.700 0.156 0.000 2.651 11 S HA 0.478 4.948 4.470 -0.001 0.000 0.291 11 S C 0.685 175.343 174.600 0.096 0.000 1.141 11 S CA -0.691 57.506 58.200 -0.005 0.000 1.027 11 S CB 2.124 65.414 63.200 0.150 0.000 1.043 11 S HN 0.910 nan 8.310 nan 0.000 0.530 12 R N 0.606 121.105 120.500 -0.002 0.000 2.115 12 R HA 0.123 4.462 4.340 -0.001 0.000 0.226 12 R C -0.210 175.901 176.300 -0.315 0.000 1.100 12 R CA 1.520 57.540 56.100 -0.134 0.000 0.980 12 R CB -0.653 29.531 30.300 -0.193 0.000 0.875 12 R HN 0.879 nan 8.270 nan 0.000 0.445 13 H N -1.610 117.506 119.070 0.076 0.000 2.894 13 H HA 0.436 4.992 4.556 -0.000 0.000 0.368 13 H C -2.474 172.918 175.328 0.106 0.000 1.181 13 H CA -2.412 53.676 56.048 0.067 0.000 1.146 13 H CB 1.442 31.216 29.762 0.021 0.000 1.839 13 H HN -0.106 nan 8.280 nan 0.000 0.557 14 P HA -0.084 nan 4.420 nan 0.000 0.266 14 P C -2.164 175.255 177.300 0.198 0.000 1.180 14 P CA -0.615 62.593 63.100 0.179 0.000 0.765 14 P CB 0.149 31.921 31.700 0.120 0.000 0.806 15 P HA -0.010 nan 4.420 nan 0.000 0.261 15 P C -0.564 176.833 177.300 0.161 0.000 1.650 15 P CA 0.341 63.627 63.100 0.311 0.000 0.846 15 P CB -0.146 31.737 31.700 0.305 0.000 1.758 16 E N 1.053 121.307 120.200 0.089 0.000 2.316 16 E HA 0.136 4.485 4.350 -0.001 0.000 0.275 16 E C 0.255 176.863 176.600 0.013 0.000 1.029 16 E CA -0.625 55.800 56.400 0.042 0.000 0.871 16 E CB 0.350 30.061 29.700 0.019 0.000 1.022 16 E HN 0.241 nan 8.360 nan 0.000 0.418 17 N N 1.453 120.167 118.700 0.023 0.000 2.492 17 N HA 0.074 4.813 4.740 -0.001 0.000 0.260 17 N C 1.025 176.524 175.510 -0.018 0.000 1.215 17 N CA 0.905 53.962 53.050 0.011 0.000 0.923 17 N CB 1.131 39.638 38.487 0.034 0.000 1.092 17 N HN 0.849 nan 8.380 nan 0.000 0.448 18 G N 0.519 109.296 108.800 -0.038 0.000 2.179 18 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 18 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 18 G C -0.072 174.789 174.900 -0.066 0.000 0.977 18 G CA 0.271 45.345 45.100 -0.043 0.000 0.641 18 G HN 0.553 nan 8.290 nan 0.000 0.533 19 K N 0.647 120.991 120.400 -0.093 0.000 2.267 19 K HA 0.530 4.849 4.320 -0.001 0.000 0.246 19 K C -2.735 173.772 176.600 -0.154 0.000 0.954 19 K CA -2.243 53.979 56.287 -0.109 0.000 0.824 19 K CB 2.025 34.467 32.500 -0.098 0.000 1.167 19 K HN -0.070 nan 8.250 nan 0.000 0.431 20 P HA 0.006 nan 4.420 nan 0.000 0.265 20 P C -0.854 176.364 177.300 -0.136 0.000 1.193 20 P CA 0.139 63.157 63.100 -0.136 0.000 0.765 20 P CB 0.455 32.089 31.700 -0.110 0.000 0.823 21 N N 1.963 120.575 118.700 -0.146 0.000 2.934 21 N HA 0.538 5.277 4.740 -0.001 0.000 0.253 21 N C -1.596 173.972 175.510 0.098 0.000 1.466 21 N CA -0.528 52.487 53.050 -0.058 0.000 0.858 21 N CB 1.586 39.883 38.487 -0.317 0.000 1.459 21 N HN 0.150 nan 8.380 nan 0.000 0.532 22 I N 1.755 122.430 120.570 0.174 0.000 2.534 22 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 22 I C -0.847 175.261 176.117 -0.015 0.000 1.077 22 I CA -0.806 60.564 61.300 0.118 0.000 1.051 22 I CB 2.300 40.289 38.000 -0.019 0.000 1.234 22 I HN 0.290 nan 8.210 nan 0.000 0.425 23 L N 7.577 128.636 121.223 -0.272 0.000 2.292 23 L HA 0.502 4.842 4.340 -0.001 0.000 0.284 23 L C -0.571 176.021 176.870 -0.463 0.000 1.065 23 L CA 0.191 54.620 54.840 -0.685 0.000 0.806 23 L CB 0.630 41.922 42.059 -1.279 0.000 1.175 23 L HN 0.506 nan 8.230 nan 0.000 0.431 24 N N 3.581 121.930 118.700 -0.584 0.000 2.269 24 N HA 0.362 5.101 4.740 -0.001 0.000 0.304 24 N C -1.569 173.686 175.510 -0.425 0.000 1.072 24 N CA -0.389 52.335 53.050 -0.542 0.000 0.802 24 N CB 2.017 39.902 38.487 -1.002 0.000 1.348 24 N HN 0.581 nan 8.380 nan 0.000 0.484 25 c N 3.542 122.050 118.600 -0.153 0.000 2.386 25 c HA 0.358 4.927 4.570 -0.001 0.000 0.318 25 c C -0.974 173.221 174.090 0.174 0.000 1.128 25 c CA -0.672 55.656 56.329 -0.002 0.000 1.438 25 c CB -1.465 41.027 42.510 -0.031 0.000 1.987 25 c HN 0.672 nan 8.230 nan 0.000 0.426 26 Y N 5.868 126.248 120.300 0.133 0.000 2.504 26 Y HA 0.584 5.131 4.550 -0.004 0.000 0.339 26 Y C -0.319 175.687 175.900 0.177 0.000 0.974 26 Y CA -0.458 57.764 58.100 0.203 0.000 1.232 26 Y CB 0.896 39.552 38.460 0.326 0.000 1.108 26 Y HN 0.510 nan 8.280 nan 0.000 0.509 27 V N 6.753 126.669 119.914 0.002 0.000 2.370 27 V HA 0.530 4.649 4.120 -0.001 0.000 0.279 27 V C 0.177 176.268 176.094 -0.004 0.000 1.029 27 V CA -0.174 62.108 62.300 -0.031 0.000 0.870 27 V CB 1.054 32.853 31.823 -0.040 0.000 0.984 27 V HN 0.865 nan 8.190 nan 0.000 0.451 28 T N 1.043 115.589 114.554 -0.014 0.000 2.742 28 T HA 0.477 4.827 4.350 -0.001 0.000 0.282 28 T C -0.022 174.772 174.700 0.157 0.000 1.025 28 T CA -0.543 61.576 62.100 0.031 0.000 1.020 28 T CB 1.831 70.557 68.868 -0.235 0.000 1.317 28 T HN 0.365 nan 8.240 nan 0.000 0.538 29 Q N -0.952 118.888 119.800 0.067 0.000 2.393 29 Q HA -0.165 4.174 4.340 -0.001 0.000 0.235 29 Q C -0.119 175.952 176.000 0.119 0.000 0.823 29 Q CA 1.234 57.077 55.803 0.066 0.000 1.284 29 Q CB -2.417 26.358 28.738 0.062 0.000 1.669 29 Q HN 0.820 nan 8.270 nan 0.000 0.597 30 F N -1.237 118.749 119.950 0.059 0.000 2.410 30 F HA 0.831 5.356 4.527 -0.002 0.000 0.324 30 F C 0.332 176.290 175.800 0.263 0.000 1.093 30 F CA -0.869 57.144 58.000 0.020 0.000 1.028 30 F CB 1.186 39.975 39.000 -0.351 0.000 1.309 30 F HN 0.047 nan 8.300 nan 0.000 0.499 31 H N -0.163 119.142 119.070 0.392 0.000 3.139 31 H HA 0.289 4.844 4.556 -0.001 0.000 0.325 31 H C -3.249 172.375 175.328 0.493 0.000 1.146 31 H CA -1.502 54.788 56.048 0.404 0.000 1.351 31 H CB 2.409 32.333 29.762 0.271 0.000 2.005 31 H HN 0.377 nan 8.280 nan 0.000 0.517 32 P HA 0.092 nan 4.420 nan 0.000 0.271 32 P C -2.103 175.115 177.300 -0.137 0.000 1.244 32 P CA -0.893 61.946 63.100 -0.435 0.000 0.793 32 P CB 0.480 32.073 31.700 -0.178 0.000 0.984 33 P HA -0.157 nan 4.420 nan 0.000 0.217 33 P C 0.465 177.763 177.300 -0.003 0.000 1.150 33 P CA 1.307 64.047 63.100 -0.600 0.000 0.832 33 P CB -0.397 30.690 31.700 -1.022 0.000 0.787 34 H N 0.575 119.599 119.070 -0.077 0.000 3.034 34 H HA 0.172 4.728 4.556 -0.001 0.000 0.324 34 H C -0.315 175.045 175.328 0.054 0.000 1.015 34 H CA 0.750 56.782 56.048 -0.026 0.000 1.429 34 H CB -0.096 29.626 29.762 -0.067 0.000 1.429 34 H HN 0.015 nan 8.280 nan 0.000 0.585 35 I N 4.208 124.361 120.570 -0.696 0.000 2.785 35 I HA 0.124 4.293 4.170 -0.001 0.000 0.293 35 I C -1.419 174.400 176.117 -0.497 0.000 1.446 35 I CA -0.565 60.444 61.300 -0.486 0.000 1.028 35 I CB 2.200 39.843 38.000 -0.595 0.000 1.349 35 I HN 0.621 nan 8.210 nan 0.000 0.438 36 E N 6.800 126.806 120.200 -0.323 0.000 2.158 36 E HA 0.637 4.986 4.350 -0.001 0.000 0.271 36 E C -1.277 175.223 176.600 -0.166 0.000 0.911 36 E CA -0.431 55.844 56.400 -0.209 0.000 0.767 36 E CB 2.380 32.009 29.700 -0.118 0.000 1.120 36 E HN 0.354 nan 8.360 nan 0.000 0.405 37 I N 2.299 122.785 120.570 -0.140 0.000 2.608 37 I HA 0.329 4.498 4.170 -0.001 0.000 0.295 37 I C -0.438 175.628 176.117 -0.085 0.000 1.049 37 I CA -0.747 60.483 61.300 -0.116 0.000 1.063 37 I CB 1.829 39.760 38.000 -0.116 0.000 1.248 37 I HN 0.306 nan 8.210 nan 0.000 0.424 38 Q N 5.976 125.733 119.800 -0.072 0.000 2.315 38 Q HA 0.587 4.926 4.340 -0.001 0.000 0.273 38 Q C -1.437 174.532 176.000 -0.052 0.000 1.053 38 Q CA -0.790 54.979 55.803 -0.058 0.000 0.817 38 Q CB 3.543 32.253 28.738 -0.046 0.000 1.326 38 Q HN 0.568 nan 8.270 nan 0.000 0.423 39 M N 3.389 122.958 119.600 -0.051 0.000 2.268 39 M HA 0.510 4.989 4.480 -0.001 0.000 0.344 39 M C -0.873 175.418 176.300 -0.014 0.000 1.106 39 M CA -0.489 54.784 55.300 -0.045 0.000 1.010 39 M CB 1.190 33.740 32.600 -0.082 0.000 1.649 39 M HN 0.341 nan 8.290 nan 0.000 0.443 40 L N 2.722 123.953 121.223 0.014 0.000 2.334 40 L HA 0.655 4.994 4.340 -0.001 0.000 0.273 40 L C -0.346 176.550 176.870 0.043 0.000 1.013 40 L CA -0.782 54.073 54.840 0.026 0.000 0.816 40 L CB 1.851 43.927 42.059 0.029 0.000 1.278 40 L HN 0.608 nan 8.230 nan 0.000 0.431 41 K N 2.189 122.579 120.400 -0.017 0.000 2.507 41 K HA 0.280 4.599 4.320 -0.001 0.000 0.252 41 K C -0.509 176.003 176.600 -0.147 0.000 0.943 41 K CA -0.560 55.626 56.287 -0.168 0.000 0.808 41 K CB 0.996 33.435 32.500 -0.101 0.000 1.142 41 K HN 0.651 nan 8.250 nan 0.000 0.426 42 N N 2.794 121.378 118.700 -0.193 0.000 2.696 42 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 42 N C 0.567 176.056 175.510 -0.036 0.000 1.090 42 N CA 1.703 54.692 53.050 -0.101 0.000 0.716 42 N CB -1.127 37.300 38.487 -0.099 0.000 1.020 42 N HN 1.110 nan 8.380 nan 0.000 0.548 43 G N -1.326 107.469 108.800 -0.008 0.000 2.176 43 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.253 43 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.253 43 G C 0.042 174.945 174.900 0.004 0.000 0.979 43 G CA 0.818 45.926 45.100 0.014 0.000 0.641 43 G HN 0.651 nan 8.290 nan 0.000 0.530 44 K N 0.849 121.245 120.400 -0.007 0.000 2.118 44 K HA 0.571 4.890 4.320 -0.001 0.000 0.254 44 K C 0.378 176.978 176.600 -0.001 0.000 0.961 44 K CA -0.856 55.429 56.287 -0.004 0.000 0.876 44 K CB 0.655 33.152 32.500 -0.005 0.000 1.077 44 K HN 0.186 nan 8.250 nan 0.000 0.440 45 K N 2.833 123.232 120.400 -0.001 0.000 2.326 45 K HA 0.186 4.505 4.320 -0.001 0.000 0.275 45 K C -0.193 176.408 176.600 0.001 0.000 1.018 45 K CA -0.033 56.252 56.287 -0.004 0.000 0.962 45 K CB 0.544 33.039 32.500 -0.008 0.000 0.953 45 K HN 0.418 nan 8.250 nan 0.000 0.475 46 I N 4.727 125.297 120.570 -0.001 0.000 2.325 46 I HA 0.061 4.231 4.170 -0.001 0.000 0.291 46 I C -1.427 174.687 176.117 -0.005 0.000 1.019 46 I CA -2.061 59.243 61.300 0.006 0.000 1.302 46 I CB 1.149 39.149 38.000 0.001 0.000 1.401 46 I HN 0.476 nan 8.210 nan 0.000 0.485 47 P HA -0.168 nan 4.420 nan 0.000 0.213 47 P C 0.231 177.526 177.300 -0.008 0.000 1.170 47 P CA 1.290 64.390 63.100 -0.000 0.000 0.902 47 P CB 0.176 31.882 31.700 0.009 0.000 0.789 48 K N 0.293 120.690 120.400 -0.005 0.000 2.354 48 K HA 0.357 4.677 4.320 -0.001 0.000 0.257 48 K C -1.469 175.115 176.600 -0.026 0.000 1.062 48 K CA -0.354 55.928 56.287 -0.009 0.000 0.971 48 K CB 0.431 32.935 32.500 0.006 0.000 1.305 48 K HN -0.236 nan 8.250 nan 0.000 0.449 49 V N 4.269 124.152 119.914 -0.053 0.000 2.305 49 V HA 0.153 4.272 4.120 -0.001 0.000 0.275 49 V C -0.590 175.412 176.094 -0.153 0.000 1.020 49 V CA -0.940 61.300 62.300 -0.099 0.000 0.811 49 V CB 1.120 32.884 31.823 -0.098 0.000 1.031 49 V HN 0.706 nan 8.190 nan 0.000 0.439 50 E N 3.579 123.648 120.200 -0.219 0.000 2.414 50 E HA 0.355 4.704 4.350 -0.001 0.000 0.263 50 E C -0.336 176.010 176.600 -0.423 0.000 1.000 50 E CA 0.568 56.795 56.400 -0.289 0.000 0.914 50 E CB 0.738 30.278 29.700 -0.267 0.000 0.948 50 E HN 0.607 nan 8.360 nan 0.000 0.444 51 M N 2.100 121.566 119.600 -0.223 0.000 2.271 51 M HA 0.252 4.731 4.480 -0.001 0.000 0.285 51 M C -0.562 175.706 176.300 -0.054 0.000 1.059 51 M CA -0.428 54.782 55.300 -0.150 0.000 0.940 51 M CB 1.505 34.045 32.600 -0.100 0.000 1.636 51 M HN 0.588 nan 8.290 nan 0.000 0.460 52 S N 2.509 118.212 115.700 0.004 0.000 2.598 52 S HA 0.300 4.769 4.470 -0.001 0.000 0.256 52 S C -0.384 174.237 174.600 0.034 0.000 1.350 52 S CA -0.457 57.775 58.200 0.052 0.000 0.984 52 S CB 0.443 63.712 63.200 0.115 0.000 0.930 52 S HN 0.692 nan 8.310 nan 0.000 0.577 53 D N 0.452 120.873 120.400 0.035 0.000 2.332 53 D HA 0.171 4.810 4.640 -0.001 0.000 0.252 53 D C 0.216 176.529 176.300 0.022 0.000 1.050 53 D CA -0.523 53.493 54.000 0.027 0.000 0.970 53 D CB 0.832 41.650 40.800 0.030 0.000 1.141 53 D HN 0.734 nan 8.370 nan 0.000 0.485 54 M N 1.179 120.801 119.600 0.037 0.000 2.274 54 M HA -0.072 4.407 4.480 -0.001 0.000 0.377 54 M C -0.882 175.469 176.300 0.084 0.000 1.428 54 M CA 1.126 56.469 55.300 0.072 0.000 0.907 54 M CB -0.113 32.530 32.600 0.071 0.000 1.974 54 M HN 0.197 nan 8.290 nan 0.000 0.479 55 S N 4.781 120.494 115.700 0.021 0.000 2.596 55 S HA 0.856 5.326 4.470 -0.001 0.000 0.270 55 S C -1.312 173.138 174.600 -0.251 0.000 1.155 55 S CA -0.774 57.319 58.200 -0.178 0.000 0.827 55 S CB 1.752 64.681 63.200 -0.451 0.000 1.130 55 S HN 0.730 nan 8.310 nan 0.000 0.467 56 F N -1.084 118.692 119.950 -0.289 0.000 2.645 56 F HA 0.876 5.401 4.527 -0.004 0.000 0.310 56 F C -0.471 175.378 175.800 0.082 0.000 1.102 56 F CA -0.798 57.020 58.000 -0.303 0.000 0.952 56 F CB 0.770 39.282 39.000 -0.814 0.000 1.326 56 F HN 0.427 nan 8.300 nan 0.000 0.456 57 S N 1.106 116.979 115.700 0.288 0.000 2.707 57 S HA 0.282 4.751 4.470 -0.001 0.000 0.276 57 S C 1.001 175.582 174.600 -0.032 0.000 1.179 57 S CA -0.745 57.499 58.200 0.073 0.000 0.992 57 S CB 1.551 64.749 63.200 -0.003 0.000 1.030 57 S HN 0.848 nan 8.310 nan 0.000 0.554 58 K N 0.976 121.265 120.400 -0.185 0.000 2.173 58 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 58 K C 0.954 177.196 176.600 -0.596 0.000 1.046 58 K CA 1.953 58.023 56.287 -0.362 0.000 0.929 58 K CB -0.239 32.101 32.500 -0.266 0.000 0.720 58 K HN 0.687 nan 8.250 nan 0.000 0.453 59 D N -1.973 118.211 120.400 -0.360 0.000 2.336 59 D HA -0.141 4.499 4.640 -0.001 0.000 0.229 59 D C -0.162 176.018 176.300 -0.200 0.000 1.061 59 D CA 0.276 54.078 54.000 -0.330 0.000 0.875 59 D CB -0.549 40.180 40.800 -0.118 0.000 0.904 59 D HN 0.539 nan 8.370 nan 0.000 0.525 60 W N -0.225 121.066 121.300 -0.014 0.000 1.619 60 W HA -0.280 4.381 4.660 0.000 0.000 0.250 60 W C 0.178 176.515 176.519 -0.304 0.000 1.014 60 W CA 0.309 57.533 57.345 -0.202 0.000 0.427 60 W CB -2.343 26.982 29.460 -0.225 0.000 2.027 60 W HN 0.205 nan 8.180 nan 0.000 1.216 61 S N 0.851 116.555 115.700 0.007 0.000 2.537 61 S HA 0.643 5.112 4.470 -0.001 0.000 0.275 61 S C -0.206 174.273 174.600 -0.201 0.000 1.272 61 S CA -0.746 57.418 58.200 -0.061 0.000 1.050 61 S CB 0.775 63.979 63.200 0.007 0.000 0.961 61 S HN 0.072 nan 8.310 nan 0.000 0.496 62 F N 2.274 122.048 119.950 -0.293 0.000 2.406 62 F HA 0.528 5.055 4.527 0.000 0.000 0.327 62 F C 0.367 175.810 175.800 -0.594 0.000 1.153 62 F CA -0.317 57.370 58.000 -0.521 0.000 1.218 62 F CB 0.592 39.084 39.000 -0.846 0.000 1.215 62 F HN 0.776 nan 8.300 nan 0.000 0.570 63 Y N -0.812 119.449 120.300 -0.064 0.000 2.609 63 Y HA 0.828 5.378 4.550 0.001 0.000 0.336 63 Y C -1.615 174.443 175.900 0.263 0.000 1.129 63 Y CA -1.818 56.341 58.100 0.099 0.000 1.040 63 Y CB 1.283 39.724 38.460 -0.031 0.000 1.310 63 Y HN 0.433 nan 8.280 nan 0.000 0.460 64 I N 2.555 123.367 120.570 0.404 0.000 2.752 64 I HA 0.360 4.530 4.170 -0.001 0.000 0.295 64 I C -1.852 174.489 176.117 0.374 0.000 1.219 64 I CA -0.974 60.508 61.300 0.304 0.000 1.030 64 I CB 2.629 40.751 38.000 0.203 0.000 1.259 64 I HN 0.669 nan 8.210 nan 0.000 0.423 65 L N 6.019 127.453 121.223 0.352 0.000 2.325 65 L HA 0.847 5.186 4.340 -0.001 0.000 0.281 65 L C -0.447 176.515 176.870 0.154 0.000 1.004 65 L CA 0.015 55.071 54.840 0.359 0.000 0.823 65 L CB 1.306 43.593 42.059 0.379 0.000 1.236 65 L HN 0.660 nan 8.230 nan 0.000 0.415 66 A N 4.600 127.465 122.820 0.075 0.000 2.311 66 A HA 0.942 5.261 4.320 -0.001 0.000 0.334 66 A C -1.110 176.418 177.584 -0.094 0.000 1.139 66 A CA -0.272 51.700 52.037 -0.108 0.000 0.830 66 A CB 0.792 19.738 19.000 -0.090 0.000 1.234 66 A HN 1.001 nan 8.150 nan 0.000 0.483 67 H N -1.460 117.560 119.070 -0.083 0.000 3.020 67 H HA 0.618 5.173 4.556 -0.002 0.000 0.303 67 H C -1.680 173.584 175.328 -0.107 0.000 1.332 67 H CA -0.033 55.935 56.048 -0.133 0.000 1.282 67 H CB 0.870 30.559 29.762 -0.122 0.000 1.928 67 H HN 0.809 nan 8.280 nan 0.000 0.519 68 T N 0.627 115.205 114.554 0.039 0.000 2.894 68 T HA 0.278 4.627 4.350 -0.001 0.000 0.309 68 T C -1.113 173.616 174.700 0.049 0.000 1.208 68 T CA -0.635 61.485 62.100 0.032 0.000 1.016 68 T CB 2.074 70.913 68.868 -0.047 0.000 1.192 68 T HN 0.664 nan 8.240 nan 0.000 0.491 69 E N 1.925 122.181 120.200 0.093 0.000 2.366 69 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 69 E C -0.733 176.001 176.600 0.223 0.000 1.051 69 E CA -0.364 56.112 56.400 0.127 0.000 0.884 69 E CB 0.768 30.516 29.700 0.081 0.000 1.006 69 E HN 0.486 nan 8.360 nan 0.000 0.417 70 F N -1.518 118.377 119.950 -0.091 0.000 2.769 70 F HA 0.389 4.915 4.527 -0.001 0.000 0.313 70 F C -1.703 174.040 175.800 -0.094 0.000 1.146 70 F CA -0.903 57.039 58.000 -0.096 0.000 0.934 70 F CB 1.135 40.028 39.000 -0.178 0.000 1.283 70 F HN 0.166 nan 8.300 nan 0.000 0.443 71 T N 4.715 118.998 114.554 -0.451 0.000 2.906 71 T HA 0.536 4.886 4.350 -0.001 0.000 0.302 71 T C -2.735 171.763 174.700 -0.337 0.000 1.002 71 T CA -1.005 60.779 62.100 -0.526 0.000 0.988 71 T CB 1.768 70.511 68.868 -0.208 0.000 0.972 71 T HN 0.597 nan 8.240 nan 0.000 0.447 72 P HA 0.437 nan 4.420 nan 0.000 0.277 72 P C -0.645 176.752 177.300 0.161 0.000 1.271 72 P CA -0.353 62.829 63.100 0.136 0.000 0.795 72 P CB 0.725 32.605 31.700 0.300 0.000 1.101 73 T N -3.685 111.024 114.554 0.258 0.000 2.909 73 T HA 0.233 4.582 4.350 -0.001 0.000 0.299 73 T C 0.963 175.764 174.700 0.168 0.000 1.073 73 T CA -0.686 61.508 62.100 0.156 0.000 0.999 73 T CB 1.554 70.493 68.868 0.118 0.000 1.098 73 T HN 0.225 nan 8.240 nan 0.000 0.477 74 E N 1.650 121.914 120.200 0.106 0.000 2.164 74 E HA -0.185 4.164 4.350 -0.001 0.000 0.206 74 E C 1.886 178.533 176.600 0.077 0.000 1.032 74 E CA 2.465 58.914 56.400 0.081 0.000 0.832 74 E CB -0.585 29.142 29.700 0.045 0.000 0.742 74 E HN 0.951 nan 8.360 nan 0.000 0.460 75 T N -1.081 113.514 114.554 0.068 0.000 3.244 75 T HA 0.114 4.463 4.350 -0.001 0.000 0.254 75 T C -0.001 174.722 174.700 0.039 0.000 1.024 75 T CA -0.441 61.684 62.100 0.041 0.000 0.920 75 T CB 0.126 69.006 68.868 0.021 0.000 1.042 75 T HN -0.220 nan 8.240 nan 0.000 0.572 76 D N 2.766 123.221 120.400 0.093 0.000 2.163 76 D HA 0.421 5.060 4.640 -0.001 0.000 0.248 76 D C -0.040 176.276 176.300 0.027 0.000 1.035 76 D CA -0.072 53.931 54.000 0.004 0.000 0.872 76 D CB 1.913 42.730 40.800 0.029 0.000 1.183 76 D HN 0.425 nan 8.370 nan 0.000 0.445 77 T N -0.380 114.095 114.554 -0.131 0.000 2.809 77 T HA 0.563 4.913 4.350 -0.001 0.000 0.284 77 T C -0.859 173.807 174.700 -0.057 0.000 0.992 77 T CA -0.680 61.431 62.100 0.019 0.000 0.957 77 T CB 0.230 69.071 68.868 -0.044 0.000 0.942 77 T HN 0.161 nan 8.240 nan 0.000 0.439 78 Y N 1.904 122.386 120.300 0.304 0.000 2.496 78 Y HA 0.795 5.344 4.550 -0.001 0.000 0.331 78 Y C 0.576 176.644 175.900 0.279 0.000 1.140 78 Y CA -0.867 57.362 58.100 0.214 0.000 1.166 78 Y CB 2.073 40.575 38.460 0.070 0.000 1.249 78 Y HN 1.131 nan 8.280 nan 0.000 0.479 79 A N 0.458 123.457 122.820 0.299 0.000 2.612 79 A HA 0.609 4.928 4.320 -0.001 0.000 0.293 79 A C -1.933 175.688 177.584 0.061 0.000 1.075 79 A CA -0.743 51.414 52.037 0.200 0.000 0.680 79 A CB 1.056 20.148 19.000 0.153 0.000 1.279 79 A HN 0.843 nan 8.150 nan 0.000 0.411 80 c N 1.423 120.028 118.600 0.008 0.000 2.379 80 c HA 0.838 5.407 4.570 -0.001 0.000 0.323 80 c C -0.040 174.017 174.090 -0.056 0.000 1.262 80 c CA -0.493 55.820 56.329 -0.027 0.000 1.581 80 c CB 0.554 43.051 42.510 -0.022 0.000 2.221 80 c HN 0.885 nan 8.230 nan 0.000 0.497 81 R N 4.853 125.318 120.500 -0.059 0.000 2.387 81 R HA 0.751 5.091 4.340 -0.001 0.000 0.314 81 R C -1.735 174.520 176.300 -0.074 0.000 0.958 81 R CA -0.307 55.752 56.100 -0.068 0.000 0.846 81 R CB 1.517 31.781 30.300 -0.059 0.000 1.147 81 R HN 0.650 nan 8.270 nan 0.000 0.447 82 V N 4.810 124.676 119.914 -0.080 0.000 2.495 82 V HA 0.373 4.492 4.120 -0.001 0.000 0.298 82 V C -0.315 175.732 176.094 -0.078 0.000 1.031 82 V CA -0.840 61.398 62.300 -0.103 0.000 0.871 82 V CB 1.801 33.544 31.823 -0.132 0.000 0.988 82 V HN 0.581 nan 8.190 nan 0.000 0.432 83 K N 4.398 124.749 120.400 -0.081 0.000 2.358 83 K HA 0.473 4.792 4.320 -0.001 0.000 0.260 83 K C -1.356 175.234 176.600 -0.016 0.000 0.956 83 K CA -0.406 55.856 56.287 -0.042 0.000 0.834 83 K CB 0.977 33.452 32.500 -0.041 0.000 1.102 83 K HN 0.961 nan 8.250 nan 0.000 0.431 84 H N 2.009 121.016 119.070 -0.105 0.000 2.954 84 H HA 0.271 4.827 4.556 -0.000 0.000 0.361 84 H C 0.210 175.522 175.328 -0.026 0.000 1.122 84 H CA 0.122 56.109 56.048 -0.101 0.000 1.217 84 H CB 2.291 31.955 29.762 -0.162 0.000 1.776 84 H HN 0.614 nan 8.280 nan 0.000 0.533 85 A N 2.883 125.344 122.820 -0.598 0.000 2.042 85 A HA -0.231 4.088 4.320 -0.001 0.000 0.222 85 A C 2.087 179.525 177.584 -0.243 0.000 1.167 85 A CA 2.359 54.169 52.037 -0.378 0.000 0.649 85 A CB -0.665 18.122 19.000 -0.355 0.000 0.809 85 A HN 0.684 nan 8.150 nan 0.000 0.457 86 S N -1.741 113.825 115.700 -0.222 0.000 2.562 86 S HA 0.326 4.795 4.470 -0.001 0.000 0.221 86 S C 0.572 175.224 174.600 0.086 0.000 0.975 86 S CA 0.034 58.276 58.200 0.071 0.000 0.918 86 S CB -0.314 63.070 63.200 0.306 0.000 0.772 86 S HN 0.468 nan 8.310 nan 0.000 0.531 87 M N 0.620 120.254 119.600 0.058 0.000 2.393 87 M HA 0.608 5.087 4.480 -0.001 0.000 0.316 87 M C 1.102 177.410 176.300 0.014 0.000 1.087 87 M CA -0.441 54.887 55.300 0.046 0.000 0.937 87 M CB 2.063 34.696 32.600 0.056 0.000 1.668 87 M HN 0.092 nan 8.290 nan 0.000 0.438 88 A N 1.993 124.821 122.820 0.013 0.000 1.841 88 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 88 A C 0.796 178.380 177.584 -0.000 0.000 1.199 88 A CA 1.440 53.480 52.037 0.004 0.000 0.621 88 A CB -0.077 18.927 19.000 0.006 0.000 0.835 88 A HN 0.776 nan 8.150 nan 0.000 0.445 89 E N -0.499 119.702 120.200 0.001 0.000 2.222 89 E HA 0.469 4.818 4.350 -0.001 0.000 0.267 89 E C -2.651 173.945 176.600 -0.007 0.000 0.963 89 E CA -2.334 54.063 56.400 -0.004 0.000 0.837 89 E CB 0.411 30.108 29.700 -0.004 0.000 1.183 89 E HN 0.106 nan 8.360 nan 0.000 0.403 90 P HA 0.107 nan 4.420 nan 0.000 0.271 90 P C -0.584 176.698 177.300 -0.031 0.000 1.216 90 P CA 0.066 63.152 63.100 -0.024 0.000 0.776 90 P CB 0.585 32.268 31.700 -0.029 0.000 0.881 91 K N 1.517 121.894 120.400 -0.038 0.000 2.156 91 K HA 0.464 4.783 4.320 -0.001 0.000 0.271 91 K C -0.790 175.765 176.600 -0.074 0.000 0.995 91 K CA -0.336 55.923 56.287 -0.047 0.000 0.890 91 K CB 0.652 33.132 32.500 -0.033 0.000 1.073 91 K HN 0.348 nan 8.250 nan 0.000 0.454 92 T N 2.575 117.064 114.554 -0.108 0.000 2.807 92 T HA 0.388 4.737 4.350 -0.001 0.000 0.279 92 T C -1.151 173.411 174.700 -0.231 0.000 0.993 92 T CA -0.656 61.339 62.100 -0.176 0.000 0.970 92 T CB 1.443 70.171 68.868 -0.233 0.000 0.950 92 T HN 0.259 nan 8.240 nan 0.000 0.441 93 V N 4.028 123.825 119.914 -0.195 0.000 2.483 93 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 93 V C -1.009 175.040 176.094 -0.074 0.000 1.027 93 V CA -1.044 61.182 62.300 -0.124 0.000 0.855 93 V CB 0.930 32.754 31.823 0.001 0.000 0.995 93 V HN 0.772 nan 8.190 nan 0.000 0.424 94 Y N 2.541 122.907 120.300 0.110 0.000 2.326 94 Y HA 0.253 4.802 4.550 -0.002 0.000 0.333 94 Y C 0.130 176.168 175.900 0.230 0.000 1.240 94 Y CA -0.422 57.769 58.100 0.152 0.000 1.365 94 Y CB 0.538 39.062 38.460 0.107 0.000 1.289 94 Y HN 0.761 nan 8.280 nan 0.000 0.548 95 W N 4.467 125.931 121.300 0.272 0.000 2.287 95 W HA 0.264 4.922 4.660 -0.003 0.000 0.313 95 W C -0.824 175.806 176.519 0.186 0.000 1.267 95 W CA -0.968 56.488 57.345 0.185 0.000 1.201 95 W CB 0.551 30.103 29.460 0.154 0.000 1.196 95 W HN 0.396 nan 8.180 nan 0.000 0.536 96 D N 5.523 125.800 120.400 -0.204 0.000 2.414 96 D HA 0.214 4.854 4.640 -0.001 0.000 0.232 96 D C 1.131 177.050 176.300 -0.635 0.000 1.070 96 D CA -0.320 53.490 54.000 -0.316 0.000 0.839 96 D CB 1.071 41.820 40.800 -0.084 0.000 1.079 96 D HN 0.582 nan 8.370 nan 0.000 0.521 97 R N 2.053 122.052 120.500 -0.835 0.000 2.211 97 R HA -0.115 4.224 4.340 -0.001 0.000 0.240 97 R C 0.318 176.448 176.300 -0.284 0.000 1.144 97 R CA 0.937 56.595 56.100 -0.737 0.000 0.992 97 R CB 0.229 30.184 30.300 -0.576 0.000 0.869 97 R HN 0.410 nan 8.270 nan 0.000 0.462 98 D N -0.376 119.906 120.400 -0.198 0.000 2.355 98 D HA 0.080 4.719 4.640 -0.001 0.000 0.218 98 D C 0.818 177.097 176.300 -0.035 0.000 1.004 98 D CA 0.898 54.847 54.000 -0.085 0.000 0.880 98 D CB 0.325 41.086 40.800 -0.066 0.000 0.911 98 D HN 0.198 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.583 119.600 -0.028 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411