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 1xtc_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIYTL NDKIFSYTES LAGKREMAII TFKNGAIFQV DATA SEQUENCE EVPSSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcTWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.016 0.000 1.109 1 T CA 0.000 62.108 62.100 0.014 0.000 1.349 1 T CB 0.000 68.877 68.868 0.016 0.000 0.612 2 P HA 0.168 nan 4.420 nan 0.000 0.258 2 P C 0.062 177.373 177.300 0.019 0.000 1.187 2 P CA 0.145 63.261 63.100 0.026 0.000 0.767 2 P CB 0.397 32.122 31.700 0.042 0.000 0.770 3 Q N 2.374 122.182 119.800 0.014 0.000 2.201 3 Q HA 0.087 4.372 4.340 -0.091 0.000 0.217 3 Q C -0.296 175.710 176.000 0.009 0.000 0.860 3 Q CA -0.087 55.722 55.803 0.011 0.000 0.984 3 Q CB -0.089 28.655 28.738 0.009 0.000 1.095 3 Q HN 0.640 nan 8.270 nan 0.000 0.477 4 N N -2.604 116.101 118.700 0.009 0.000 4.046 4 N HA -0.070 4.616 4.740 -0.091 0.000 0.217 4 N C -0.305 175.206 175.510 0.002 0.000 1.317 4 N CA -0.576 52.476 53.050 0.005 0.000 0.871 4 N CB -0.179 38.312 38.487 0.005 0.000 1.461 4 N HN 0.007 nan 8.380 nan 0.000 0.489 5 I N 0.175 120.740 120.570 -0.008 0.000 2.208 5 I HA -0.258 3.858 4.170 -0.091 0.000 0.245 5 I C 1.306 177.411 176.117 -0.019 0.000 1.097 5 I CA 2.348 63.634 61.300 -0.023 0.000 1.363 5 I CB -0.268 37.712 38.000 -0.034 0.000 1.051 5 I HN 0.753 nan 8.210 nan 0.000 0.413 6 T N 0.311 114.861 114.554 -0.007 0.000 2.607 6 T HA -0.214 4.082 4.350 -0.091 0.000 0.267 6 T C 1.427 176.134 174.700 0.012 0.000 1.049 6 T CA 1.681 63.782 62.100 0.002 0.000 1.162 6 T CB -0.662 68.210 68.868 0.007 0.000 0.863 6 T HN 0.376 nan 8.240 nan 0.000 0.424 7 D N 1.196 121.605 120.400 0.015 0.000 2.251 7 D HA -0.079 4.506 4.640 -0.091 0.000 0.215 7 D C 2.122 178.444 176.300 0.037 0.000 1.047 7 D CA 0.884 54.898 54.000 0.024 0.000 0.920 7 D CB -1.018 39.795 40.800 0.021 0.000 1.186 7 D HN 0.163 nan 8.370 nan 0.000 0.482 8 L N 0.376 121.624 121.223 0.042 0.000 2.318 8 L HA -0.406 3.880 4.340 -0.091 0.000 0.240 8 L C 2.677 179.623 176.870 0.126 0.000 1.135 8 L CA 2.721 57.607 54.840 0.077 0.000 0.850 8 L CB -0.908 41.174 42.059 0.038 0.000 0.970 8 L HN 0.380 nan 8.230 nan 0.000 0.442 9 c N -0.923 117.699 118.600 0.036 0.000 2.376 9 c HA -0.239 4.276 4.570 -0.091 0.000 0.275 9 c C 2.906 177.053 174.090 0.094 0.000 1.200 9 c CA 1.328 57.656 56.329 -0.001 0.000 1.756 9 c CB -1.455 41.010 42.510 -0.075 0.000 2.050 9 c HN 0.729 nan 8.230 nan 0.000 0.460 10 A N -0.943 121.919 122.820 0.069 0.000 2.209 10 A HA -0.077 4.189 4.320 -0.091 0.000 0.212 10 A C 1.861 179.402 177.584 -0.071 0.000 1.158 10 A CA 1.562 53.632 52.037 0.055 0.000 0.742 10 A CB -0.617 18.431 19.000 0.079 0.000 0.790 10 A HN 0.772 nan 8.150 nan 0.000 0.472 11 E N -0.962 119.241 120.200 0.006 0.000 2.085 11 E HA -0.131 4.164 4.350 -0.091 0.000 0.194 11 E C 0.074 176.451 176.600 -0.372 0.000 0.994 11 E CA 1.095 57.418 56.400 -0.127 0.000 0.801 11 E CB -0.187 29.480 29.700 -0.054 0.000 0.743 11 E HN 0.704 nan 8.360 nan 0.000 0.453 12 Y N -0.937 119.241 120.300 -0.203 0.000 2.356 12 Y HA 0.365 4.862 4.550 -0.088 0.000 0.341 12 Y C 0.506 176.147 175.900 -0.431 0.000 1.343 12 Y CA -0.348 57.659 58.100 -0.156 0.000 1.570 12 Y CB 0.612 39.156 38.460 0.141 0.000 1.558 12 Y HN 0.012 nan 8.280 nan 0.000 0.557 13 H N -0.530 118.742 119.070 0.335 0.000 3.016 13 H HA 0.266 4.768 4.556 -0.091 0.000 0.362 13 H C -0.561 174.936 175.328 0.281 0.000 1.233 13 H CA -1.374 54.806 56.048 0.221 0.000 1.124 13 H CB 1.772 31.606 29.762 0.119 0.000 1.850 13 H HN 0.584 nan 8.280 nan 0.000 0.549 14 N N -0.673 118.245 118.700 0.364 0.000 3.003 14 N HA -0.133 4.553 4.740 -0.091 0.000 0.237 14 N C -0.105 175.672 175.510 0.446 0.000 0.969 14 N CA 1.415 54.660 53.050 0.326 0.000 0.941 14 N CB -0.961 37.693 38.487 0.279 0.000 1.098 14 N HN 0.827 nan 8.380 nan 0.000 0.563 15 T N -2.140 112.593 114.554 0.297 0.000 2.858 15 T HA 0.777 5.072 4.350 -0.091 0.000 0.285 15 T C -0.719 174.018 174.700 0.061 0.000 1.052 15 T CA -0.471 61.666 62.100 0.062 0.000 1.009 15 T CB 2.922 71.722 68.868 -0.113 0.000 1.241 15 T HN 0.292 nan 8.240 nan 0.000 0.542 16 Q N 0.131 119.936 119.800 0.008 0.000 2.774 16 Q HA 0.381 4.666 4.340 -0.091 0.000 0.232 16 Q C -2.101 173.964 176.000 0.109 0.000 0.985 16 Q CA -0.804 55.039 55.803 0.067 0.000 1.058 16 Q CB 0.876 29.674 28.738 0.099 0.000 1.789 16 Q HN 0.805 nan 8.270 nan 0.000 0.487 17 I N 3.365 123.986 120.570 0.086 0.000 2.321 17 I HA 0.365 4.481 4.170 -0.091 0.000 0.291 17 I C -1.290 174.930 176.117 0.172 0.000 0.998 17 I CA -0.950 60.408 61.300 0.097 0.000 1.227 17 I CB 0.670 38.678 38.000 0.014 0.000 1.368 17 I HN 0.624 nan 8.210 nan 0.000 0.466 18 Y N 4.180 124.436 120.300 -0.073 0.000 2.335 18 Y HA 0.245 4.742 4.550 -0.087 0.000 0.339 18 Y C 0.592 176.462 175.900 -0.051 0.000 0.987 18 Y CA -1.177 56.897 58.100 -0.043 0.000 1.140 18 Y CB 1.392 39.839 38.460 -0.021 0.000 1.173 18 Y HN 0.405 nan 8.280 nan 0.000 0.486 19 T N 3.867 118.478 114.554 0.096 0.000 2.782 19 T HA 0.170 4.466 4.350 -0.091 0.000 0.298 19 T C 0.991 175.711 174.700 0.034 0.000 0.944 19 T CA -0.464 61.665 62.100 0.048 0.000 1.001 19 T CB 0.507 69.389 68.868 0.024 0.000 0.932 19 T HN 0.450 nan 8.240 nan 0.000 0.524 20 L N 2.864 124.092 121.223 0.008 0.000 2.131 20 L HA 0.202 4.488 4.340 -0.091 0.000 0.206 20 L C 1.396 178.267 176.870 0.001 0.000 1.087 20 L CA 0.780 55.566 54.840 -0.090 0.000 0.767 20 L CB -0.945 40.957 42.059 -0.262 0.000 0.917 20 L HN 0.737 nan 8.230 nan 0.000 0.441 21 N N 0.295 119.025 118.700 0.051 0.000 2.702 21 N HA -0.249 4.436 4.740 -0.091 0.000 0.255 21 N C -0.767 174.819 175.510 0.127 0.000 0.983 21 N CA 0.843 53.941 53.050 0.080 0.000 0.768 21 N CB -0.502 38.017 38.487 0.054 0.000 0.918 21 N HN 0.386 nan 8.380 nan 0.000 0.540 22 D N -1.057 119.474 120.400 0.219 0.000 2.622 22 D HA 0.241 4.827 4.640 -0.091 0.000 0.255 22 D C -1.028 175.495 176.300 0.371 0.000 1.246 22 D CA -0.777 53.395 54.000 0.287 0.000 0.795 22 D CB 1.022 42.023 40.800 0.336 0.000 1.369 22 D HN 0.201 nan 8.370 nan 0.000 0.425 23 K N 0.850 121.381 120.400 0.217 0.000 2.126 23 K HA 0.509 4.775 4.320 -0.091 0.000 0.257 23 K C -0.309 176.250 176.600 -0.067 0.000 1.007 23 K CA -0.502 55.847 56.287 0.104 0.000 0.928 23 K CB 0.816 33.357 32.500 0.069 0.000 1.013 23 K HN 0.383 nan 8.250 nan 0.000 0.473 24 I N 2.799 123.270 120.570 -0.165 0.000 2.325 24 I HA 0.092 4.208 4.170 -0.091 0.000 0.291 24 I C 0.715 176.769 176.117 -0.104 0.000 1.019 24 I CA -0.627 60.418 61.300 -0.426 0.000 1.302 24 I CB 0.606 38.404 38.000 -0.336 0.000 1.401 24 I HN 0.692 nan 8.210 nan 0.000 0.485 25 F N 4.851 124.612 119.950 -0.315 0.000 2.113 25 F HA -0.100 4.366 4.527 -0.102 0.000 0.297 25 F C 1.199 176.897 175.800 -0.170 0.000 1.103 25 F CA 0.923 58.838 58.000 -0.142 0.000 1.248 25 F CB 0.336 39.254 39.000 -0.137 0.000 0.999 25 F HN 0.540 nan 8.300 nan 0.000 0.475 26 S N -2.311 113.178 115.700 -0.352 0.000 2.685 26 S HA 0.501 4.917 4.470 -0.091 0.000 0.282 26 S C -1.848 172.408 174.600 -0.573 0.000 1.159 26 S CA -0.622 57.287 58.200 -0.485 0.000 0.833 26 S CB 2.355 65.474 63.200 -0.137 0.000 1.151 26 S HN 0.189 nan 8.310 nan 0.000 0.485 27 Y N 0.276 120.211 120.300 -0.609 0.000 2.390 27 Y HA 0.517 5.065 4.550 -0.003 0.000 0.324 27 Y C -1.556 174.224 175.900 -0.200 0.000 1.151 27 Y CA -0.222 57.636 58.100 -0.404 0.000 1.053 27 Y CB 1.471 39.651 38.460 -0.466 0.000 1.277 27 Y HN 0.840 nan 8.280 nan 0.000 0.432 28 T N 5.362 119.572 114.554 -0.573 0.000 2.841 28 T HA 0.402 4.698 4.350 -0.091 0.000 0.283 28 T C -1.260 172.993 174.700 -0.745 0.000 1.000 28 T CA -0.852 60.953 62.100 -0.492 0.000 0.977 28 T CB 1.858 70.583 68.868 -0.240 0.000 0.979 28 T HN 0.641 nan 8.240 nan 0.000 0.446 29 E N 1.794 121.667 120.200 -0.545 0.000 2.220 29 E HA 0.469 4.764 4.350 -0.091 0.000 0.256 29 E C -0.794 175.714 176.600 -0.153 0.000 0.881 29 E CA -0.419 55.767 56.400 -0.356 0.000 0.766 29 E CB 1.211 30.782 29.700 -0.215 0.000 1.187 29 E HN 0.515 nan 8.360 nan 0.000 0.419 30 S N 3.490 119.124 115.700 -0.109 0.000 2.652 30 S HA 0.422 4.837 4.470 -0.091 0.000 0.270 30 S C 0.309 174.892 174.600 -0.028 0.000 1.243 30 S CA -0.518 57.648 58.200 -0.057 0.000 0.999 30 S CB 1.026 64.200 63.200 -0.044 0.000 0.973 30 S HN 0.674 nan 8.310 nan 0.000 0.544 31 L N 2.263 123.476 121.223 -0.016 0.000 3.500 31 L HA 0.574 4.860 4.340 -0.091 0.000 0.320 31 L C 0.477 177.346 176.870 -0.002 0.000 1.205 31 L CA -0.090 54.748 54.840 -0.004 0.000 1.117 31 L CB -0.201 41.858 42.059 -0.001 0.000 1.542 31 L HN 0.674 nan 8.230 nan 0.000 0.622 32 A N 1.105 123.922 122.820 -0.005 0.000 2.546 32 A HA 0.415 4.680 4.320 -0.091 0.000 0.243 32 A C 0.804 178.389 177.584 0.002 0.000 1.063 32 A CA 0.579 52.614 52.037 -0.002 0.000 0.757 32 A CB -0.286 18.711 19.000 -0.005 0.000 0.991 32 A HN 0.449 nan 8.150 nan 0.000 0.503 33 G N 0.984 109.786 108.800 0.003 0.000 2.356 33 G HA2 0.448 4.353 3.960 -0.091 0.000 0.273 33 G HA3 0.448 4.353 3.960 -0.091 0.000 0.273 33 G C 0.338 175.242 174.900 0.006 0.000 1.213 33 G CA -0.091 45.012 45.100 0.006 0.000 0.955 33 G HN 0.942 nan 8.290 nan 0.000 0.454 34 K N -0.018 120.387 120.400 0.009 0.000 3.339 34 K HA -0.099 4.166 4.320 -0.091 0.000 0.276 34 K C 0.186 176.793 176.600 0.013 0.000 1.375 34 K CA 0.447 56.741 56.287 0.011 0.000 0.850 34 K CB -1.123 31.383 32.500 0.009 0.000 1.665 34 K HN 0.544 nan 8.250 nan 0.000 0.503 35 R N 0.601 121.108 120.500 0.011 0.000 2.985 35 R HA 0.229 4.515 4.340 -0.091 0.000 0.259 35 R C -1.179 175.124 176.300 0.004 0.000 1.815 35 R CA -0.409 55.697 56.100 0.009 0.000 1.278 35 R CB 0.942 31.244 30.300 0.003 0.000 1.403 35 R HN 0.125 nan 8.270 nan 0.000 0.534 36 E N 3.134 123.340 120.200 0.010 0.000 3.132 36 E HA 0.326 4.622 4.350 -0.091 0.000 0.241 36 E C -0.142 176.465 176.600 0.012 0.000 1.196 36 E CA -0.119 56.287 56.400 0.009 0.000 0.869 36 E CB 1.218 30.928 29.700 0.016 0.000 1.387 36 E HN 0.387 nan 8.360 nan 0.000 0.393 37 M N -0.716 118.883 119.600 -0.002 0.000 2.691 37 M HA 0.934 5.359 4.480 -0.091 0.000 0.293 37 M C -0.988 175.286 176.300 -0.044 0.000 1.259 37 M CA -1.429 53.868 55.300 -0.004 0.000 0.827 37 M CB 1.988 34.591 32.600 0.005 0.000 1.753 37 M HN 0.131 nan 8.290 nan 0.000 0.465 38 A N 1.269 124.070 122.820 -0.033 0.000 2.386 38 A HA 0.921 5.186 4.320 -0.091 0.000 0.311 38 A C -1.458 176.104 177.584 -0.037 0.000 1.068 38 A CA -0.674 51.313 52.037 -0.083 0.000 0.743 38 A CB 1.533 20.552 19.000 0.032 0.000 1.258 38 A HN 0.890 nan 8.150 nan 0.000 0.429 39 I N 2.386 122.892 120.570 -0.108 0.000 2.534 39 I HA 0.428 4.544 4.170 -0.091 0.000 0.286 39 I C -1.715 174.378 176.117 -0.039 0.000 1.094 39 I CA -0.444 60.836 61.300 -0.035 0.000 1.055 39 I CB 1.389 39.343 38.000 -0.077 0.000 1.225 39 I HN 0.540 nan 8.210 nan 0.000 0.435 40 I N 6.236 126.848 120.570 0.070 0.000 2.441 40 I HA 0.539 4.654 4.170 -0.091 0.000 0.295 40 I C 0.020 176.146 176.117 0.015 0.000 0.994 40 I CA -0.121 61.219 61.300 0.066 0.000 1.144 40 I CB 2.070 40.194 38.000 0.207 0.000 1.314 40 I HN 0.392 nan 8.210 nan 0.000 0.445 41 T N 5.667 120.184 114.554 -0.061 0.000 2.893 41 T HA 0.659 4.955 4.350 -0.091 0.000 0.293 41 T C -0.990 173.699 174.700 -0.019 0.000 1.027 41 T CA -0.296 61.785 62.100 -0.031 0.000 0.988 41 T CB 0.851 69.718 68.868 -0.002 0.000 1.043 41 T HN 0.057 nan 8.240 nan 0.000 0.461 42 F N 1.074 120.929 119.950 -0.159 0.000 2.598 42 F HA 0.547 5.018 4.527 -0.092 0.000 0.327 42 F C 1.564 177.269 175.800 -0.158 0.000 1.057 42 F CA -1.244 56.702 58.000 -0.092 0.000 0.957 42 F CB 1.494 40.427 39.000 -0.111 0.000 1.278 42 F HN 0.455 nan 8.300 nan 0.000 0.484 43 K N 0.700 121.151 120.400 0.083 0.000 2.032 43 K HA -0.236 4.029 4.320 -0.091 0.000 0.209 43 K C 1.524 178.034 176.600 -0.150 0.000 1.048 43 K CA 2.169 58.345 56.287 -0.185 0.000 0.927 43 K CB -0.231 32.253 32.500 -0.026 0.000 0.712 43 K HN 0.765 nan 8.250 nan 0.000 0.441 44 N N -0.204 118.480 118.700 -0.027 0.000 2.519 44 N HA -0.085 4.601 4.740 -0.091 0.000 0.186 44 N C 0.773 176.240 175.510 -0.072 0.000 1.062 44 N CA 1.387 54.410 53.050 -0.044 0.000 0.910 44 N CB -0.401 38.073 38.487 -0.022 0.000 0.958 44 N HN 0.340 nan 8.380 nan 0.000 0.445 45 G N -1.610 107.139 108.800 -0.084 0.000 2.204 45 G HA2 -0.052 3.854 3.960 -0.091 0.000 0.244 45 G HA3 -0.052 3.854 3.960 -0.091 0.000 0.244 45 G C -0.108 174.736 174.900 -0.093 0.000 1.062 45 G CA 0.004 45.045 45.100 -0.097 0.000 0.798 45 G HN 0.841 nan 8.290 nan 0.000 0.496 46 A N 0.532 123.285 122.820 -0.111 0.000 2.260 46 A HA 0.755 5.020 4.320 -0.091 0.000 0.312 46 A C 0.674 177.962 177.584 -0.493 0.000 1.321 46 A CA -0.495 51.376 52.037 -0.277 0.000 0.928 46 A CB 0.346 19.150 19.000 -0.326 0.000 1.158 46 A HN 0.691 nan 8.150 nan 0.000 0.542 47 I N 2.281 122.636 120.570 -0.359 0.000 2.581 47 I HA 0.483 4.598 4.170 -0.091 0.000 0.288 47 I C -0.628 175.400 176.117 -0.147 0.000 1.047 47 I CA 0.037 61.195 61.300 -0.236 0.000 1.374 47 I CB 0.669 38.632 38.000 -0.062 0.000 1.423 47 I HN 0.471 nan 8.210 nan 0.000 0.549 48 F N 2.147 122.117 119.950 0.034 0.000 2.693 48 F HA 0.429 4.899 4.527 -0.096 0.000 0.309 48 F C -0.442 175.376 175.800 0.029 0.000 1.129 48 F CA -1.166 56.844 58.000 0.017 0.000 0.948 48 F CB 1.638 40.645 39.000 0.011 0.000 1.315 48 F HN 0.444 nan 8.300 nan 0.000 0.447 49 Q N -0.007 119.942 119.800 0.249 0.000 2.421 49 Q HA 0.845 5.131 4.340 -0.091 0.000 0.280 49 Q C -2.298 173.763 176.000 0.103 0.000 1.085 49 Q CA -1.057 54.831 55.803 0.143 0.000 0.807 49 Q CB 2.817 31.628 28.738 0.120 0.000 1.405 49 Q HN 0.394 nan 8.270 nan 0.000 0.419 50 V N 2.040 122.004 119.914 0.083 0.000 2.293 50 V HA 0.215 4.281 4.120 -0.091 0.000 0.275 50 V C -0.258 175.873 176.094 0.063 0.000 1.021 50 V CA -0.553 61.784 62.300 0.062 0.000 0.815 50 V CB 0.922 32.777 31.823 0.053 0.000 1.025 50 V HN 0.874 nan 8.190 nan 0.000 0.448 51 E N 2.557 122.808 120.200 0.085 0.000 2.608 51 E HA -0.020 4.276 4.350 -0.091 0.000 0.259 51 E C 0.188 176.841 176.600 0.088 0.000 0.951 51 E CA 0.193 56.660 56.400 0.113 0.000 0.945 51 E CB 1.028 30.843 29.700 0.190 0.000 0.916 51 E HN 0.597 nan 8.360 nan 0.000 0.477 52 V N 7.550 127.518 119.914 0.090 0.000 2.584 52 V HA 0.015 4.081 4.120 -0.091 0.000 0.303 52 V C -1.971 174.197 176.094 0.122 0.000 1.035 52 V CA -1.240 61.105 62.300 0.075 0.000 1.172 52 V CB 0.488 32.346 31.823 0.059 0.000 0.896 52 V HN 0.673 nan 8.190 nan 0.000 0.486 53 P HA 0.013 nan 4.420 nan 0.000 0.245 53 P C -0.121 177.305 177.300 0.209 0.000 1.347 53 P CA 0.473 63.630 63.100 0.096 0.000 1.314 53 P CB -0.566 31.158 31.700 0.040 0.000 1.679 54 S N 0.976 116.894 115.700 0.364 0.000 2.616 54 S HA 0.239 4.654 4.470 -0.091 0.000 0.277 54 S C 1.345 175.927 174.600 -0.030 0.000 1.234 54 S CA -0.564 57.709 58.200 0.122 0.000 1.028 54 S CB 0.901 64.123 63.200 0.038 0.000 0.988 54 S HN 0.177 nan 8.310 nan 0.000 0.522 55 S N 1.164 116.820 115.700 -0.073 0.000 2.512 55 S HA -0.195 4.221 4.470 -0.091 0.000 0.253 55 S C 1.436 175.926 174.600 -0.183 0.000 0.984 55 S CA 1.555 59.702 58.200 -0.088 0.000 0.962 55 S CB -0.777 62.386 63.200 -0.062 0.000 0.747 55 S HN 0.916 nan 8.310 nan 0.000 0.525 56 Q N 0.857 120.403 119.800 -0.424 0.000 2.217 56 Q HA 0.145 4.431 4.340 -0.091 0.000 0.226 56 Q C -0.493 175.234 176.000 -0.455 0.000 0.875 56 Q CA -0.069 55.461 55.803 -0.455 0.000 0.974 56 Q CB -0.065 28.368 28.738 -0.507 0.000 1.079 56 Q HN 0.531 nan 8.270 nan 0.000 0.463 57 H N 0.373 119.419 119.070 -0.039 0.000 2.689 57 H HA 0.253 4.753 4.556 -0.093 0.000 0.346 57 H C -0.626 174.695 175.328 -0.011 0.000 1.037 57 H CA -1.301 54.730 56.048 -0.028 0.000 1.234 57 H CB 1.213 30.965 29.762 -0.017 0.000 1.572 57 H HN 0.093 nan 8.280 nan 0.000 0.524 58 I N 3.953 124.598 120.570 0.125 0.000 2.752 58 I HA -0.171 3.945 4.170 -0.091 0.000 0.286 58 I C 0.947 177.106 176.117 0.069 0.000 1.180 58 I CA -0.025 61.320 61.300 0.075 0.000 1.404 58 I CB -0.600 37.441 38.000 0.068 0.000 1.389 58 I HN 0.599 nan 8.210 nan 0.000 0.549 59 D N 3.603 124.033 120.400 0.051 0.000 2.558 59 D HA -0.370 4.215 4.640 -0.091 0.000 0.190 59 D C 1.972 178.291 176.300 0.032 0.000 1.047 59 D CA 2.293 56.316 54.000 0.038 0.000 0.880 59 D CB -0.624 40.193 40.800 0.028 0.000 0.926 59 D HN 0.671 nan 8.370 nan 0.000 0.465 60 S N -0.162 115.558 115.700 0.033 0.000 2.387 60 S HA -0.313 4.102 4.470 -0.091 0.000 0.230 60 S C 1.946 176.561 174.600 0.024 0.000 1.035 60 S CA 1.383 59.601 58.200 0.029 0.000 1.014 60 S CB -0.562 62.660 63.200 0.036 0.000 0.836 60 S HN 0.353 nan 8.310 nan 0.000 0.466 61 Q N 0.895 120.712 119.800 0.029 0.000 2.084 61 Q HA -0.075 4.210 4.340 -0.091 0.000 0.202 61 Q C 2.246 178.222 176.000 -0.041 0.000 0.978 61 Q CA 1.393 57.200 55.803 0.007 0.000 0.844 61 Q CB -0.181 28.576 28.738 0.031 0.000 0.898 61 Q HN 0.495 nan 8.270 nan 0.000 0.426 62 K N 0.750 121.140 120.400 -0.017 0.000 2.113 62 K HA -0.147 4.119 4.320 -0.091 0.000 0.208 62 K C 1.814 178.403 176.600 -0.019 0.000 1.047 62 K CA 1.265 57.540 56.287 -0.020 0.000 0.928 62 K CB 0.132 32.640 32.500 0.014 0.000 0.716 62 K HN 0.011 nan 8.250 nan 0.000 0.446 63 K N -0.950 119.446 120.400 -0.007 0.000 2.296 63 K HA 0.049 4.315 4.320 -0.091 0.000 0.200 63 K C 1.941 178.537 176.600 -0.007 0.000 1.048 63 K CA 0.847 57.133 56.287 -0.002 0.000 0.966 63 K CB 0.219 32.722 32.500 0.005 0.000 0.754 63 K HN 0.143 nan 8.250 nan 0.000 0.466 64 A N 1.298 124.110 122.820 -0.014 0.000 1.874 64 A HA -0.080 4.186 4.320 -0.091 0.000 0.214 64 A C 1.988 179.556 177.584 -0.027 0.000 1.189 64 A CA 0.787 52.815 52.037 -0.015 0.000 0.615 64 A CB -0.328 18.666 19.000 -0.010 0.000 0.830 64 A HN 0.080 nan 8.150 nan 0.000 0.443 65 I N 0.017 120.554 120.570 -0.055 0.000 2.399 65 I HA -0.219 3.896 4.170 -0.091 0.000 0.254 65 I C 2.250 178.353 176.117 -0.023 0.000 1.146 65 I CA 1.728 62.988 61.300 -0.067 0.000 1.412 65 I CB -0.187 37.732 38.000 -0.136 0.000 1.076 65 I HN 0.367 nan 8.210 nan 0.000 0.432 66 E N -0.308 119.885 120.200 -0.012 0.000 2.075 66 E HA -0.087 4.209 4.350 -0.091 0.000 0.190 66 E C 2.338 178.948 176.600 0.016 0.000 0.969 66 E CA 0.615 57.019 56.400 0.007 0.000 0.815 66 E CB -0.129 29.575 29.700 0.008 0.000 0.776 66 E HN 0.231 nan 8.360 nan 0.000 0.457 67 R N -0.232 120.273 120.500 0.009 0.000 2.083 67 R HA -0.215 4.070 4.340 -0.091 0.000 0.237 67 R C 2.170 178.479 176.300 0.015 0.000 1.137 67 R CA 1.941 58.046 56.100 0.010 0.000 0.951 67 R CB -0.284 30.019 30.300 0.004 0.000 0.851 67 R HN 0.181 nan 8.270 nan 0.000 0.434 68 M N 1.469 121.077 119.600 0.012 0.000 2.163 68 M HA -0.205 4.221 4.480 -0.091 0.000 0.258 68 M C 1.533 177.862 176.300 0.048 0.000 1.071 68 M CA 1.920 57.232 55.300 0.020 0.000 1.093 68 M CB -0.298 32.307 32.600 0.007 0.000 1.285 68 M HN 0.011 nan 8.290 nan 0.000 0.420 69 K N -0.294 120.142 120.400 0.060 0.000 2.589 69 K HA -0.184 4.082 4.320 -0.091 0.000 0.195 69 K C 0.646 177.312 176.600 0.110 0.000 1.042 69 K CA 1.139 57.493 56.287 0.111 0.000 0.940 69 K CB -0.285 32.275 32.500 0.100 0.000 0.776 69 K HN 0.480 nan 8.250 nan 0.000 0.487 70 D N -1.683 118.751 120.400 0.056 0.000 2.455 70 D HA 0.009 4.595 4.640 -0.091 0.000 0.228 70 D C 1.322 177.622 176.300 0.000 0.000 1.070 70 D CA 0.650 54.664 54.000 0.023 0.000 0.881 70 D CB 0.476 41.286 40.800 0.017 0.000 1.087 70 D HN -0.048 nan 8.370 nan 0.000 0.498 71 T N 0.677 115.240 114.554 0.015 0.000 2.942 71 T HA 0.051 4.347 4.350 -0.091 0.000 0.265 71 T C 2.076 176.784 174.700 0.014 0.000 1.062 71 T CA 0.470 62.577 62.100 0.011 0.000 1.139 71 T CB 0.064 68.942 68.868 0.017 0.000 0.883 71 T HN 0.080 nan 8.240 nan 0.000 0.468 72 L N 0.806 122.050 121.223 0.035 0.000 1.988 72 L HA -0.030 4.256 4.340 -0.091 0.000 0.207 72 L C 2.793 179.620 176.870 -0.073 0.000 1.071 72 L CA 1.494 56.366 54.840 0.053 0.000 0.744 72 L CB -0.501 41.658 42.059 0.167 0.000 0.893 72 L HN 0.150 nan 8.230 nan 0.000 0.433 73 R N 0.218 120.591 120.500 -0.211 0.000 2.237 73 R HA -0.098 4.188 4.340 -0.091 0.000 0.219 73 R C 1.974 178.139 176.300 -0.225 0.000 1.080 73 R CA 1.064 56.888 56.100 -0.459 0.000 0.995 73 R CB 0.016 29.977 30.300 -0.564 0.000 0.875 73 R HN 0.415 nan 8.270 nan 0.000 0.462 74 I N -0.874 119.624 120.570 -0.120 0.000 3.939 74 I HA 0.166 4.282 4.170 -0.091 0.000 0.313 74 I C 1.617 177.691 176.117 -0.071 0.000 1.274 74 I CA 0.472 61.717 61.300 -0.093 0.000 1.301 74 I CB 0.179 38.141 38.000 -0.063 0.000 1.105 74 I HN 0.266 nan 8.210 nan 0.000 0.427 75 A N 0.510 123.309 122.820 -0.035 0.000 1.929 75 A HA -0.252 4.014 4.320 -0.091 0.000 0.216 75 A C 2.072 179.655 177.584 -0.000 0.000 1.176 75 A CA 1.339 53.373 52.037 -0.005 0.000 0.628 75 A CB -0.810 18.211 19.000 0.034 0.000 0.816 75 A HN 0.592 nan 8.150 nan 0.000 0.444 76 Y N 0.070 120.285 120.300 -0.141 0.000 2.090 76 Y HA -0.102 4.408 4.550 -0.067 0.000 0.274 76 Y C 1.759 177.568 175.900 -0.151 0.000 1.110 76 Y CA 1.635 59.636 58.100 -0.166 0.000 1.092 76 Y CB -0.923 37.409 38.460 -0.213 0.000 0.992 76 Y HN 0.156 nan 8.280 nan 0.000 0.479 77 L N 0.291 121.259 121.223 -0.426 0.000 2.683 77 L HA -0.183 4.103 4.340 -0.091 0.000 0.236 77 L C 1.804 178.489 176.870 -0.308 0.000 1.179 77 L CA 2.455 57.029 54.840 -0.444 0.000 0.822 77 L CB -0.912 40.994 42.059 -0.256 0.000 0.952 77 L HN 0.570 nan 8.230 nan 0.000 0.455 78 T N -2.233 112.180 114.554 -0.235 0.000 3.087 78 T HA 0.107 4.402 4.350 -0.091 0.000 0.283 78 T C 0.338 174.968 174.700 -0.116 0.000 0.956 78 T CA -0.060 61.953 62.100 -0.146 0.000 0.894 78 T CB -0.098 68.712 68.868 -0.095 0.000 1.160 78 T HN 0.452 nan 8.240 nan 0.000 0.532 79 E N 0.794 120.909 120.200 -0.141 0.000 2.199 79 E HA -0.268 4.028 4.350 -0.091 0.000 0.208 79 E C 1.067 177.651 176.600 -0.025 0.000 1.310 79 E CA 0.190 56.543 56.400 -0.078 0.000 0.709 79 E CB -1.419 28.229 29.700 -0.086 0.000 1.127 79 E HN 0.572 nan 8.360 nan 0.000 0.354 80 A N 1.222 124.036 122.820 -0.011 0.000 1.898 80 A HA -0.098 4.167 4.320 -0.091 0.000 0.216 80 A C 0.782 178.390 177.584 0.041 0.000 1.181 80 A CA 1.589 53.632 52.037 0.011 0.000 0.620 80 A CB 0.010 19.016 19.000 0.010 0.000 0.819 80 A HN 0.399 nan 8.150 nan 0.000 0.442 81 K N -1.227 119.216 120.400 0.070 0.000 6.074 81 K HA -0.076 4.190 4.320 -0.091 0.000 0.850 81 K C -0.746 175.929 176.600 0.125 0.000 2.043 81 K CA 0.194 56.548 56.287 0.112 0.000 1.609 81 K CB -1.178 31.376 32.500 0.090 0.000 2.376 81 K HN 0.209 nan 8.250 nan 0.000 0.262 82 V N 3.133 123.162 119.914 0.191 0.000 2.924 82 V HA -0.000 4.065 4.120 -0.091 0.000 0.305 82 V C 1.703 177.880 176.094 0.137 0.000 1.073 82 V CA 0.541 62.950 62.300 0.182 0.000 1.098 82 V CB 1.559 33.566 31.823 0.306 0.000 1.000 82 V HN 0.812 nan 8.190 nan 0.000 0.484 83 E N 2.748 123.000 120.200 0.087 0.000 2.048 83 E HA 0.094 4.390 4.350 -0.091 0.000 0.193 83 E C 0.093 176.721 176.600 0.046 0.000 0.956 83 E CA 0.282 56.717 56.400 0.060 0.000 0.846 83 E CB 0.397 30.120 29.700 0.038 0.000 0.827 83 E HN 0.744 nan 8.360 nan 0.000 0.466 84 K N -0.324 120.093 120.400 0.028 0.000 2.352 84 K HA 0.564 4.829 4.320 -0.091 0.000 0.240 84 K C -1.404 175.180 176.600 -0.026 0.000 1.017 84 K CA -0.818 55.475 56.287 0.011 0.000 0.851 84 K CB 1.936 34.441 32.500 0.008 0.000 1.261 84 K HN 0.027 nan 8.250 nan 0.000 0.451 85 L N 0.997 122.170 121.223 -0.082 0.000 2.482 85 L HA 0.345 4.631 4.340 -0.091 0.000 0.269 85 L C -1.419 175.277 176.870 -0.291 0.000 0.967 85 L CA -0.627 54.077 54.840 -0.226 0.000 0.851 85 L CB 1.543 43.405 42.059 -0.329 0.000 1.242 85 L HN 0.942 nan 8.230 nan 0.000 0.404 86 c N 4.269 122.692 118.600 -0.295 0.000 2.527 86 c HA 0.878 5.393 4.570 -0.091 0.000 0.396 86 c C 0.461 174.223 174.090 -0.546 0.000 1.289 86 c CA 0.381 56.508 56.329 -0.335 0.000 2.047 86 c CB -0.563 41.751 42.510 -0.328 0.000 2.568 86 c HN 0.963 nan 8.230 nan 0.000 0.573 87 T N 3.774 117.996 114.554 -0.553 0.000 2.883 87 T HA 0.490 4.786 4.350 -0.091 0.000 0.301 87 T C -1.022 173.321 174.700 -0.594 0.000 1.158 87 T CA -0.552 61.158 62.100 -0.649 0.000 1.007 87 T CB 0.844 69.279 68.868 -0.722 0.000 1.186 87 T HN 0.785 nan 8.240 nan 0.000 0.499 88 W N 3.301 124.517 121.300 -0.139 0.000 2.335 88 W HA 0.244 4.846 4.660 -0.097 0.000 0.306 88 W C 0.793 177.175 176.519 -0.229 0.000 1.216 88 W CA -0.863 56.413 57.345 -0.115 0.000 1.237 88 W CB 0.499 29.916 29.460 -0.073 0.000 1.243 88 W HN 0.994 nan 8.180 nan 0.000 0.493 89 N N 0.832 119.461 118.700 -0.119 0.000 2.461 89 N HA -0.188 4.498 4.740 -0.091 0.000 0.188 89 N C 0.633 175.964 175.510 -0.298 0.000 1.134 89 N CA 0.587 53.313 53.050 -0.540 0.000 0.878 89 N CB -0.470 37.831 38.487 -0.310 0.000 0.972 89 N HN 0.364 nan 8.380 nan 0.000 0.456 90 N N -0.789 117.887 118.700 -0.040 0.000 2.467 90 N HA -0.001 4.685 4.740 -0.091 0.000 0.184 90 N C -0.087 175.448 175.510 0.041 0.000 1.106 90 N CA 0.441 53.501 53.050 0.017 0.000 0.892 90 N CB 0.295 38.805 38.487 0.038 0.000 0.969 90 N HN -0.035 nan 8.380 nan 0.000 0.454 91 K N -0.421 120.018 120.400 0.066 0.000 2.328 91 K HA 0.443 4.708 4.320 -0.091 0.000 0.246 91 K C -1.059 175.697 176.600 0.260 0.000 0.955 91 K CA -0.456 55.912 56.287 0.134 0.000 0.817 91 K CB 2.010 34.602 32.500 0.153 0.000 1.208 91 K HN -0.108 nan 8.250 nan 0.000 0.432 92 T N 3.592 118.279 114.554 0.222 0.000 2.864 92 T HA 0.399 4.695 4.350 -0.091 0.000 0.299 92 T C -2.571 172.221 174.700 0.153 0.000 1.011 92 T CA -1.442 60.795 62.100 0.228 0.000 0.975 92 T CB 1.369 70.335 68.868 0.164 0.000 0.962 92 T HN 0.211 nan 8.240 nan 0.000 0.448 93 P HA 0.275 nan 4.420 nan 0.000 0.276 93 P C -0.501 176.976 177.300 0.294 0.000 1.230 93 P CA -0.590 62.626 63.100 0.194 0.000 0.776 93 P CB 0.228 32.019 31.700 0.151 0.000 0.888 94 H N 1.202 120.374 119.070 0.169 0.000 3.267 94 H HA 0.094 4.596 4.556 -0.091 0.000 0.239 94 H C 0.971 176.304 175.328 0.008 0.000 0.836 94 H CA -0.001 56.112 56.048 0.108 0.000 1.388 94 H CB -1.121 28.687 29.762 0.077 0.000 1.505 94 H HN 0.435 nan 8.280 nan 0.000 0.510 95 A N 4.145 127.071 122.820 0.177 0.000 2.547 95 A HA 0.109 4.375 4.320 -0.091 0.000 0.233 95 A C 0.672 178.198 177.584 -0.096 0.000 1.067 95 A CA -0.270 51.838 52.037 0.119 0.000 0.763 95 A CB 0.113 19.280 19.000 0.279 0.000 1.007 95 A HN 0.724 nan 8.150 nan 0.000 0.506 96 I N 1.567 122.052 120.570 -0.143 0.000 2.352 96 I HA 0.303 4.418 4.170 -0.091 0.000 0.290 96 I C 1.204 177.128 176.117 -0.321 0.000 1.036 96 I CA 0.371 61.481 61.300 -0.317 0.000 1.336 96 I CB 1.605 39.492 38.000 -0.188 0.000 1.407 96 I HN 0.762 nan 8.210 nan 0.000 0.497 97 A N 5.406 127.860 122.820 -0.610 0.000 2.014 97 A HA 0.750 5.016 4.320 -0.091 0.000 0.210 97 A C 0.770 178.094 177.584 -0.432 0.000 1.188 97 A CA 0.818 52.395 52.037 -0.768 0.000 0.731 97 A CB 0.199 18.250 19.000 -1.583 0.000 0.858 97 A HN 0.734 nan 8.150 nan 0.000 0.464 98 A N -1.442 121.162 122.820 -0.360 0.000 2.566 98 A HA 0.666 4.932 4.320 -0.091 0.000 0.290 98 A C -1.508 175.969 177.584 -0.178 0.000 1.071 98 A CA -0.230 51.675 52.037 -0.221 0.000 0.658 98 A CB 0.355 19.232 19.000 -0.205 0.000 1.285 98 A HN 0.651 nan 8.150 nan 0.000 0.427 99 I N 0.505 121.013 120.570 -0.103 0.000 2.769 99 I HA 0.689 4.804 4.170 -0.091 0.000 0.298 99 I C -0.249 175.851 176.117 -0.029 0.000 1.128 99 I CA -0.157 61.109 61.300 -0.056 0.000 1.031 99 I CB 2.373 40.364 38.000 -0.015 0.000 1.235 99 I HN 0.931 nan 8.210 nan 0.000 0.423 100 S N 6.653 122.348 115.700 -0.009 0.000 2.599 100 S HA 0.852 5.267 4.470 -0.091 0.000 0.294 100 S C -0.811 173.805 174.600 0.027 0.000 1.094 100 S CA -0.916 57.286 58.200 0.004 0.000 0.931 100 S CB 2.088 65.288 63.200 0.000 0.000 1.093 100 S HN 0.568 nan 8.310 nan 0.000 0.488 101 M N 1.128 120.743 119.600 0.027 0.000 2.322 101 M HA 0.720 5.146 4.480 -0.091 0.000 0.286 101 M C -1.237 175.079 176.300 0.027 0.000 1.111 101 M CA -0.455 54.867 55.300 0.036 0.000 0.941 101 M CB 2.474 35.097 32.600 0.038 0.000 1.671 101 M HN 1.016 nan 8.290 nan 0.000 0.470 102 A N 2.775 125.613 122.820 0.030 0.000 2.566 102 A HA 0.848 5.114 4.320 -0.091 0.000 0.297 102 A C -0.670 176.931 177.584 0.027 0.000 1.059 102 A CA -0.745 51.307 52.037 0.024 0.000 0.691 102 A CB 1.263 20.276 19.000 0.021 0.000 1.282 102 A HN 0.981 nan 8.150 nan 0.000 0.401 103 N N 0.000 118.713 118.700 0.022 0.000 1.763 103 N HA 0.000 4.686 4.740 -0.091 0.000 0.220 103 N CA 0.000 53.063 53.050 0.022 0.000 0.885 103 N CB 0.000 38.500 38.487 0.022 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667