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 1g8z_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQAIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN 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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.186 nan 4.420 nan 0.000 0.265 2 P C 0.119 177.421 177.300 0.004 0.000 1.187 2 P CA 0.025 63.127 63.100 0.003 0.000 0.766 2 P CB 0.808 32.516 31.700 0.014 0.000 0.820 3 Q N 0.803 120.602 119.800 -0.001 0.000 2.247 3 Q HA 0.093 4.433 4.340 -0.000 0.000 0.211 3 Q C -0.015 175.983 176.000 -0.004 0.000 0.861 3 Q CA -0.011 55.791 55.803 -0.002 0.000 0.949 3 Q CB 0.148 28.884 28.738 -0.004 0.000 1.115 3 Q HN 0.668 nan 8.270 nan 0.000 0.507 4 N N -1.818 116.878 118.700 -0.006 0.000 3.020 4 N HA 0.136 4.876 4.740 -0.000 0.000 0.248 4 N C -0.110 175.392 175.510 -0.013 0.000 1.480 4 N CA -0.710 52.334 53.050 -0.010 0.000 0.874 4 N CB 0.241 38.719 38.487 -0.014 0.000 1.433 4 N HN -0.073 nan 8.380 nan 0.000 0.530 5 I N -0.437 120.120 120.570 -0.022 0.000 2.315 5 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 5 I C 1.085 177.180 176.117 -0.037 0.000 1.117 5 I CA 1.579 62.859 61.300 -0.033 0.000 1.404 5 I CB -0.127 37.845 38.000 -0.046 0.000 1.071 5 I HN 0.721 nan 8.210 nan 0.000 0.419 6 T N 0.636 115.169 114.554 -0.035 0.000 2.708 6 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 6 T C 1.446 176.128 174.700 -0.028 0.000 1.037 6 T CA 1.761 63.839 62.100 -0.037 0.000 1.146 6 T CB -0.338 68.508 68.868 -0.035 0.000 0.865 6 T HN 0.395 nan 8.240 nan 0.000 0.435 7 D N 0.888 121.276 120.400 -0.021 0.000 2.144 7 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 7 D C 2.026 178.323 176.300 -0.003 0.000 0.978 7 D CA 0.432 54.422 54.000 -0.017 0.000 0.833 7 D CB -0.428 40.362 40.800 -0.015 0.000 0.961 7 D HN 0.267 nan 8.370 nan 0.000 0.470 8 L N -0.026 121.204 121.223 0.012 0.000 2.056 8 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 8 L C 2.404 179.342 176.870 0.112 0.000 1.078 8 L CA 1.190 56.066 54.840 0.060 0.000 0.749 8 L CB -0.222 41.867 42.059 0.049 0.000 0.901 8 L HN 0.077 nan 8.230 nan 0.000 0.433 9 c N 0.102 118.723 118.600 0.033 0.000 2.413 9 c HA -0.127 4.443 4.570 -0.000 0.000 0.277 9 c C 2.989 177.111 174.090 0.053 0.000 1.265 9 c CA 0.860 57.195 56.329 0.010 0.000 1.752 9 c CB -1.099 41.365 42.510 -0.076 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.251 122.572 122.820 0.005 0.000 2.172 10 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 10 A C 1.981 179.520 177.584 -0.075 0.000 1.154 10 A CA 1.188 53.204 52.037 -0.036 0.000 0.701 10 A CB -0.430 18.541 19.000 -0.047 0.000 0.789 10 A HN 0.734 nan 8.150 nan 0.000 0.465 11 E N -1.220 118.925 120.200 -0.092 0.000 2.427 11 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 11 E C -0.662 175.635 176.600 -0.505 0.000 1.028 11 E CA 0.425 56.646 56.400 -0.299 0.000 0.864 11 E CB -0.044 29.410 29.700 -0.411 0.000 0.813 11 E HN 0.762 nan 8.360 nan 0.000 0.514 12 Y N -0.679 119.602 120.300 -0.032 0.000 2.509 12 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 12 Y C 0.351 176.254 175.900 0.004 0.000 1.038 12 Y CA -0.943 57.191 58.100 0.058 0.000 1.089 12 Y CB 0.991 39.528 38.460 0.127 0.000 1.241 12 Y HN -0.129 nan 8.280 nan 0.000 0.468 13 H N 0.259 119.492 119.070 0.271 0.000 2.547 13 H HA 0.232 4.788 4.556 -0.000 0.000 0.362 13 H C -0.223 175.267 175.328 0.269 0.000 1.181 13 H CA 0.172 56.338 56.048 0.196 0.000 1.376 13 H CB 0.361 30.215 29.762 0.153 0.000 1.488 13 H HN 0.677 nan 8.280 nan 0.000 0.583 14 N N -0.485 118.402 118.700 0.312 0.000 2.758 14 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 14 N C -1.056 174.582 175.510 0.213 0.000 1.076 14 N CA 0.758 53.967 53.050 0.265 0.000 0.696 14 N CB -0.871 37.808 38.487 0.320 0.000 0.979 14 N HN 0.701 nan 8.380 nan 0.000 0.550 15 T N -2.404 112.188 114.554 0.063 0.000 2.916 15 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 15 T C -0.802 173.855 174.700 -0.072 0.000 1.064 15 T CA -0.884 61.156 62.100 -0.099 0.000 1.011 15 T CB 2.799 71.526 68.868 -0.235 0.000 1.152 15 T HN 0.276 nan 8.240 nan 0.000 0.510 16 Q N 0.861 120.607 119.800 -0.089 0.000 2.472 16 Q HA 0.535 4.875 4.340 -0.000 0.000 0.281 16 Q C -1.707 174.263 176.000 -0.050 0.000 0.997 16 Q CA -1.197 54.567 55.803 -0.065 0.000 0.828 16 Q CB 1.603 30.305 28.738 -0.060 0.000 1.443 16 Q HN 0.579 nan 8.270 nan 0.000 0.390 17 I N 2.374 122.896 120.570 -0.081 0.000 2.353 17 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 17 I C -0.085 175.968 176.117 -0.106 0.000 0.992 17 I CA -0.321 60.938 61.300 -0.069 0.000 1.268 17 I CB 0.937 38.892 38.000 -0.076 0.000 1.387 17 I HN 0.645 nan 8.210 nan 0.000 0.478 18 H N 4.338 123.365 119.070 -0.073 0.000 2.459 18 H HA 0.313 4.869 4.556 0.000 0.000 0.332 18 H C -0.472 174.789 175.328 -0.112 0.000 1.094 18 H CA -0.340 55.676 56.048 -0.052 0.000 1.224 18 H CB 1.835 31.595 29.762 -0.002 0.000 1.449 18 H HN 0.398 nan 8.280 nan 0.000 0.484 19 T N 5.462 120.010 114.554 -0.009 0.000 2.853 19 T HA 0.174 4.524 4.350 -0.000 0.000 0.317 19 T C 1.466 176.121 174.700 -0.076 0.000 1.059 19 T CA -0.373 61.697 62.100 -0.051 0.000 0.954 19 T CB 0.396 69.238 68.868 -0.044 0.000 0.994 19 T HN 0.371 nan 8.240 nan 0.000 0.479 20 L N 2.270 123.400 121.223 -0.156 0.000 2.200 20 L HA 0.231 4.571 4.340 -0.000 0.000 0.200 20 L C 1.078 177.884 176.870 -0.106 0.000 1.072 20 L CA 0.018 54.719 54.840 -0.232 0.000 0.787 20 L CB -0.216 41.470 42.059 -0.622 0.000 0.957 20 L HN 0.551 nan 8.230 nan 0.000 0.459 21 N N 1.678 120.340 118.700 -0.063 0.000 2.705 21 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 21 N C -0.717 174.817 175.510 0.039 0.000 1.008 21 N CA 1.085 54.133 53.050 -0.004 0.000 0.742 21 N CB -0.972 37.513 38.487 -0.003 0.000 0.906 21 N HN 0.418 nan 8.380 nan 0.000 0.541 22 D N -0.454 120.000 120.400 0.090 0.000 2.622 22 D HA 0.244 4.883 4.640 -0.000 0.000 0.255 22 D C -0.728 175.765 176.300 0.321 0.000 1.246 22 D CA -0.668 53.447 54.000 0.192 0.000 0.795 22 D CB 1.096 42.040 40.800 0.239 0.000 1.369 22 D HN 0.194 nan 8.370 nan 0.000 0.425 23 K N 1.038 121.596 120.400 0.262 0.000 2.219 23 K HA 0.425 4.745 4.320 -0.000 0.000 0.258 23 K C 0.157 176.906 176.600 0.249 0.000 1.008 23 K CA -0.504 55.915 56.287 0.219 0.000 0.928 23 K CB 0.753 33.315 32.500 0.104 0.000 0.983 23 K HN 0.362 nan 8.250 nan 0.000 0.484 24 I N 2.625 123.246 120.570 0.085 0.000 2.556 24 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 24 I C 0.881 177.044 176.117 0.077 0.000 1.114 24 I CA -0.163 61.017 61.300 -0.200 0.000 1.418 24 I CB 0.271 38.259 38.000 -0.019 0.000 1.394 24 I HN 0.698 nan 8.210 nan 0.000 0.552 25 F N 5.343 125.208 119.950 -0.143 0.000 2.219 25 F HA -0.012 4.515 4.527 0.000 0.000 0.294 25 F C 1.273 177.130 175.800 0.096 0.000 1.086 25 F CA 0.576 58.596 58.000 0.032 0.000 1.330 25 F CB 0.324 39.329 39.000 0.007 0.000 1.047 25 F HN 0.518 nan 8.300 nan 0.000 0.495 26 S N -1.333 114.358 115.700 -0.015 0.000 2.546 26 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 26 S C -1.582 172.812 174.600 -0.343 0.000 1.121 26 S CA -0.594 57.459 58.200 -0.244 0.000 0.887 26 S CB 1.543 64.690 63.200 -0.088 0.000 1.094 26 S HN 0.220 nan 8.310 nan 0.000 0.474 27 Y N 1.461 121.318 120.300 -0.739 0.000 2.350 27 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 27 Y C -0.863 174.840 175.900 -0.328 0.000 0.961 27 Y CA -0.131 57.647 58.100 -0.537 0.000 1.100 27 Y CB 2.055 40.086 38.460 -0.716 0.000 1.179 27 Y HN 0.863 nan 8.280 nan 0.000 0.454 28 T N 6.705 120.786 114.554 -0.789 0.000 2.841 28 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 28 T C -1.386 172.913 174.700 -0.668 0.000 1.000 28 T CA -0.832 60.946 62.100 -0.537 0.000 0.977 28 T CB 1.358 70.052 68.868 -0.290 0.000 0.979 28 T HN 0.726 nan 8.240 nan 0.000 0.446 29 E N 1.282 121.253 120.200 -0.381 0.000 2.331 29 E HA 0.644 4.994 4.350 -0.000 0.000 0.275 29 E C -1.494 175.045 176.600 -0.102 0.000 0.895 29 E CA -0.774 55.483 56.400 -0.239 0.000 0.753 29 E CB 2.071 31.699 29.700 -0.120 0.000 1.216 29 E HN 0.466 nan 8.360 nan 0.000 0.434 30 S N 2.663 118.320 115.700 -0.072 0.000 2.526 30 S HA 0.432 4.902 4.470 -0.000 0.000 0.293 30 S C -0.104 174.484 174.600 -0.020 0.000 1.092 30 S CA -0.755 57.420 58.200 -0.042 0.000 0.980 30 S CB 1.033 64.204 63.200 -0.049 0.000 1.048 30 S HN 0.593 nan 8.310 nan 0.000 0.483 31 L N 2.598 123.814 121.223 -0.012 0.000 2.906 31 L HA 0.729 5.069 4.340 -0.000 0.000 0.255 31 L C 0.713 177.579 176.870 -0.006 0.000 1.166 31 L CA -0.268 54.570 54.840 -0.004 0.000 0.977 31 L CB -0.515 41.545 42.059 0.002 0.000 1.313 31 L HN 0.567 nan 8.230 nan 0.000 0.549 32 A N 0.908 123.721 122.820 -0.011 0.000 2.483 32 A HA 0.545 4.865 4.320 -0.000 0.000 0.238 32 A C 1.028 178.606 177.584 -0.009 0.000 1.070 32 A CA 0.220 52.251 52.037 -0.011 0.000 0.770 32 A CB -0.412 18.580 19.000 -0.014 0.000 1.008 32 A HN 0.464 nan 8.150 nan 0.000 0.497 33 G N 0.809 109.605 108.800 -0.008 0.000 2.225 33 G HA2 0.346 4.306 3.960 -0.000 0.000 0.245 33 G HA3 0.346 4.306 3.960 -0.000 0.000 0.245 33 G C 0.547 175.442 174.900 -0.008 0.000 1.249 33 G CA 0.346 45.442 45.100 -0.007 0.000 0.919 33 G HN 0.934 nan 8.290 nan 0.000 0.486 34 K N 0.384 120.779 120.400 -0.008 0.000 3.547 34 K HA -0.150 4.170 4.320 -0.000 0.000 0.309 34 K C 0.810 177.404 176.600 -0.010 0.000 1.324 34 K CA 1.336 57.617 56.287 -0.009 0.000 0.988 34 K CB -0.881 31.613 32.500 -0.009 0.000 1.261 34 K HN 0.635 nan 8.250 nan 0.000 0.444 35 R N 0.886 121.379 120.500 -0.011 0.000 2.772 35 R HA 0.145 4.485 4.340 -0.000 0.000 0.358 35 R C -0.717 175.573 176.300 -0.016 0.000 1.143 35 R CA -0.249 55.842 56.100 -0.015 0.000 1.153 35 R CB 0.425 30.714 30.300 -0.019 0.000 1.329 35 R HN 0.132 nan 8.270 nan 0.000 0.615 36 E N 2.418 122.612 120.200 -0.010 0.000 1.892 36 E HA 0.163 4.513 4.350 -0.000 0.000 0.271 36 E C 0.541 177.137 176.600 -0.006 0.000 1.146 36 E CA 0.089 56.484 56.400 -0.007 0.000 1.096 36 E CB 0.282 29.982 29.700 -0.000 0.000 1.155 36 E HN 0.315 nan 8.360 nan 0.000 0.458 37 M N -1.018 118.571 119.600 -0.018 0.000 2.664 37 M HA 0.878 5.358 4.480 -0.000 0.000 0.279 37 M C -1.404 174.860 176.300 -0.060 0.000 1.275 37 M CA -1.299 53.988 55.300 -0.022 0.000 0.829 37 M CB 2.046 34.632 32.600 -0.023 0.000 1.727 37 M HN 0.095 nan 8.290 nan 0.000 0.459 38 A N 1.641 124.424 122.820 -0.063 0.000 2.386 38 A HA 0.909 5.229 4.320 -0.000 0.000 0.311 38 A C -1.315 176.188 177.584 -0.135 0.000 1.068 38 A CA -0.773 51.167 52.037 -0.161 0.000 0.743 38 A CB 1.380 20.319 19.000 -0.101 0.000 1.258 38 A HN 0.849 nan 8.150 nan 0.000 0.429 39 I N 2.585 123.015 120.570 -0.234 0.000 2.498 39 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 39 I C -0.645 175.372 176.117 -0.167 0.000 1.032 39 I CA -0.552 60.666 61.300 -0.136 0.000 1.073 39 I CB 1.938 39.863 38.000 -0.124 0.000 1.251 39 I HN 0.711 nan 8.210 nan 0.000 0.426 40 I N 2.380 122.935 120.570 -0.025 0.000 2.689 40 I HA 0.827 4.997 4.170 -0.000 0.000 0.299 40 I C -0.322 175.808 176.117 0.021 0.000 1.059 40 I CA -0.391 60.893 61.300 -0.026 0.000 1.055 40 I CB 2.352 40.369 38.000 0.027 0.000 1.243 40 I HN 0.573 nan 8.210 nan 0.000 0.425 41 T N 0.839 115.355 114.554 -0.063 0.000 2.906 41 T HA 0.721 5.071 4.350 -0.000 0.000 0.295 41 T C -0.970 173.645 174.700 -0.142 0.000 1.075 41 T CA -0.524 61.583 62.100 0.012 0.000 1.005 41 T CB 1.718 70.626 68.868 0.067 0.000 1.136 41 T HN 0.459 nan 8.240 nan 0.000 0.498 42 F N 0.650 120.697 119.950 0.162 0.000 2.556 42 F HA 0.585 5.112 4.527 0.000 0.000 0.327 42 F C 1.752 177.531 175.800 -0.036 0.000 1.059 42 F CA -1.328 56.767 58.000 0.159 0.000 0.953 42 F CB 2.070 41.162 39.000 0.152 0.000 1.227 42 F HN 0.697 nan 8.300 nan 0.000 0.478 43 K N 0.899 121.359 120.400 0.099 0.000 2.160 43 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 43 K C 1.273 177.795 176.600 -0.130 0.000 1.047 43 K CA 1.909 58.061 56.287 -0.225 0.000 0.930 43 K CB -0.206 32.276 32.500 -0.031 0.000 0.720 43 K HN 0.738 nan 8.250 nan 0.000 0.450 44 N N -0.342 118.370 118.700 0.019 0.000 2.521 44 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 44 N C 0.966 176.464 175.510 -0.020 0.000 1.146 44 N CA 1.157 54.208 53.050 0.002 0.000 0.893 44 N CB 0.126 38.635 38.487 0.037 0.000 0.975 44 N HN 0.356 nan 8.380 nan 0.000 0.451 45 G N -1.489 107.285 108.800 -0.043 0.000 2.176 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 45 G C 0.246 175.108 174.900 -0.062 0.000 0.979 45 G CA 0.181 45.241 45.100 -0.066 0.000 0.641 45 G HN 0.830 nan 8.290 nan 0.000 0.530 46 A N 0.072 122.886 122.820 -0.011 0.000 2.462 46 A HA 0.659 4.978 4.320 -0.000 0.000 0.243 46 A C 0.532 177.983 177.584 -0.221 0.000 1.076 46 A CA 1.374 53.312 52.037 -0.164 0.000 0.773 46 A CB 0.447 19.398 19.000 -0.082 0.000 1.010 46 A HN 0.869 nan 8.150 nan 0.000 0.493 47 T N 2.204 116.409 114.554 -0.581 0.000 2.879 47 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 47 T C -1.053 173.193 174.700 -0.756 0.000 0.993 47 T CA 0.046 61.880 62.100 -0.444 0.000 0.975 47 T CB 0.442 69.156 68.868 -0.256 0.000 0.981 47 T HN 0.386 nan 8.240 nan 0.000 0.439 48 F N 1.685 121.648 119.950 0.022 0.000 2.588 48 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 48 F C 0.226 176.044 175.800 0.029 0.000 1.069 48 F CA -1.143 56.879 58.000 0.036 0.000 0.931 48 F CB 1.993 41.038 39.000 0.075 0.000 1.260 48 F HN 0.490 nan 8.300 nan 0.000 0.465 49 Q N -0.003 119.943 119.800 0.242 0.000 2.359 49 Q HA 0.832 5.172 4.340 -0.000 0.000 0.275 49 Q C -1.887 174.204 176.000 0.152 0.000 1.082 49 Q CA -1.136 54.750 55.803 0.138 0.000 0.849 49 Q CB 2.453 31.244 28.738 0.088 0.000 1.377 49 Q HN 0.434 nan 8.270 nan 0.000 0.452 50 V N 1.726 121.698 119.914 0.097 0.000 2.311 50 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 50 V C -0.066 176.070 176.094 0.071 0.000 1.022 50 V CA -0.499 61.859 62.300 0.097 0.000 0.830 50 V CB 0.778 32.650 31.823 0.082 0.000 1.012 50 V HN 0.810 nan 8.190 nan 0.000 0.452 51 E N 2.866 123.117 120.200 0.084 0.000 2.437 51 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 51 E C -0.350 176.264 176.600 0.022 0.000 1.030 51 E CA -0.295 56.134 56.400 0.047 0.000 0.934 51 E CB 1.126 30.847 29.700 0.036 0.000 0.943 51 E HN 0.502 nan 8.360 nan 0.000 0.444 52 V N 6.350 126.268 119.914 0.007 0.000 2.599 52 V HA 0.044 4.164 4.120 -0.000 0.000 0.300 52 V C -1.798 174.290 176.094 -0.010 0.000 1.034 52 V CA -1.072 61.227 62.300 -0.001 0.000 1.115 52 V CB 0.342 32.161 31.823 -0.006 0.000 0.934 52 V HN 0.716 nan 8.190 nan 0.000 0.485 53 P HA 0.224 nan 4.420 nan 0.000 0.271 53 P C 0.216 177.501 177.300 -0.024 0.000 1.218 53 P CA 0.031 63.121 63.100 -0.017 0.000 0.780 53 P CB 0.549 32.246 31.700 -0.006 0.000 0.901 54 G N 0.545 109.324 108.800 -0.036 0.000 2.606 54 G HA2 0.238 4.198 3.960 -0.000 0.000 0.252 54 G HA3 0.238 4.198 3.960 -0.000 0.000 0.252 54 G C 1.191 176.078 174.900 -0.023 0.000 1.206 54 G CA -0.022 45.057 45.100 -0.035 0.000 0.861 54 G HN 0.513 nan 8.290 nan 0.000 0.561 55 S N -0.349 115.339 115.700 -0.020 0.000 2.382 55 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 55 S C 1.843 176.435 174.600 -0.012 0.000 1.027 55 S CA 1.527 59.718 58.200 -0.014 0.000 0.991 55 S CB -0.258 62.935 63.200 -0.013 0.000 0.823 55 S HN 0.673 nan 8.310 nan 0.000 0.469 56 Q N 1.161 120.951 119.800 -0.016 0.000 2.389 56 Q HA 0.375 4.715 4.340 -0.000 0.000 0.204 56 Q C 0.864 176.858 176.000 -0.010 0.000 0.944 56 Q CA 0.257 56.053 55.803 -0.013 0.000 0.908 56 Q CB -0.267 28.462 28.738 -0.015 0.000 1.002 56 Q HN 0.715 nan 8.270 nan 0.000 0.493 57 A N 2.499 125.311 122.820 -0.014 0.000 2.591 57 A HA -0.015 4.305 4.320 -0.000 0.000 0.244 57 A C 0.615 178.199 177.584 -0.000 0.000 1.031 57 A CA 0.057 52.088 52.037 -0.010 0.000 0.767 57 A CB -0.278 18.715 19.000 -0.012 0.000 0.942 57 A HN 0.397 nan 8.150 nan 0.000 0.514 58 I N 0.419 120.993 120.570 0.006 0.000 3.021 58 I HA 0.235 4.405 4.170 -0.000 0.000 0.303 58 I C 0.876 177.001 176.117 0.014 0.000 1.044 58 I CA -0.167 61.140 61.300 0.011 0.000 1.266 58 I CB -0.061 37.948 38.000 0.015 0.000 1.447 58 I HN 0.807 nan 8.210 nan 0.000 0.593 59 D N 2.023 122.431 120.400 0.014 0.000 2.106 59 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 59 D C 2.203 178.515 176.300 0.020 0.000 0.997 59 D CA 2.904 56.913 54.000 0.016 0.000 0.834 59 D CB 0.227 41.036 40.800 0.015 0.000 0.956 59 D HN 0.798 nan 8.370 nan 0.000 0.448 60 S N -0.686 115.029 115.700 0.024 0.000 2.383 60 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 60 S C 2.054 176.674 174.600 0.034 0.000 1.030 60 S CA 1.237 59.455 58.200 0.029 0.000 1.002 60 S CB -0.522 62.698 63.200 0.033 0.000 0.829 60 S HN 0.388 nan 8.310 nan 0.000 0.467 61 Q N 0.904 120.724 119.800 0.033 0.000 2.083 61 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 61 Q C 2.206 178.224 176.000 0.031 0.000 0.969 61 Q CA 1.006 56.831 55.803 0.037 0.000 0.838 61 Q CB -0.050 28.706 28.738 0.030 0.000 0.900 61 Q HN 0.612 nan 8.270 nan 0.000 0.436 62 K N 0.420 120.834 120.400 0.023 0.000 2.026 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 62 K C 2.093 178.709 176.600 0.026 0.000 1.048 62 K CA 1.178 57.477 56.287 0.021 0.000 0.929 62 K CB -0.050 32.459 32.500 0.016 0.000 0.713 62 K HN 0.045 nan 8.250 nan 0.000 0.439 63 K N 0.576 120.991 120.400 0.025 0.000 2.032 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 63 K C 2.130 178.749 176.600 0.031 0.000 1.048 63 K CA 1.514 57.816 56.287 0.026 0.000 0.927 63 K CB -0.168 32.346 32.500 0.024 0.000 0.712 63 K HN 0.158 nan 8.250 nan 0.000 0.441 64 A N 0.768 123.609 122.820 0.035 0.000 1.972 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 64 A C 2.029 179.641 177.584 0.047 0.000 1.169 64 A CA 1.247 53.309 52.037 0.041 0.000 0.635 64 A CB -0.506 18.521 19.000 0.046 0.000 0.810 64 A HN 0.232 nan 8.150 nan 0.000 0.446 65 I N -0.455 120.143 120.570 0.047 0.000 2.202 65 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 65 I C 2.387 178.534 176.117 0.051 0.000 1.091 65 I CA 1.113 62.445 61.300 0.053 0.000 1.368 65 I CB -0.265 37.762 38.000 0.046 0.000 1.058 65 I HN 0.232 nan 8.210 nan 0.000 0.410 66 E N 0.595 120.820 120.200 0.042 0.000 2.077 66 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 66 E C 2.128 178.755 176.600 0.043 0.000 0.989 66 E CA 1.011 57.436 56.400 0.042 0.000 0.800 66 E CB -0.426 29.293 29.700 0.033 0.000 0.746 66 E HN 0.423 nan 8.360 nan 0.000 0.452 67 R N 0.231 120.754 120.500 0.039 0.000 2.083 67 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 67 R C 2.349 178.675 176.300 0.043 0.000 1.137 67 R CA 1.851 57.973 56.100 0.036 0.000 0.951 67 R CB -0.245 30.073 30.300 0.030 0.000 0.851 67 R HN 0.079 nan 8.270 nan 0.000 0.434 68 M N 1.318 120.948 119.600 0.051 0.000 2.108 68 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 68 M C 1.653 178.002 176.300 0.082 0.000 1.066 68 M CA 1.866 57.202 55.300 0.060 0.000 1.107 68 M CB -0.046 32.592 32.600 0.064 0.000 1.356 68 M HN 0.053 nan 8.290 nan 0.000 0.406 69 K N -0.259 120.197 120.400 0.093 0.000 2.097 69 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 69 K C 1.641 178.309 176.600 0.112 0.000 1.049 69 K CA 1.497 57.866 56.287 0.137 0.000 0.933 69 K CB -0.428 32.149 32.500 0.127 0.000 0.717 69 K HN 0.377 nan 8.250 nan 0.000 0.442 70 D N 0.365 120.802 120.400 0.063 0.000 2.104 70 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 70 D C 1.896 178.202 176.300 0.010 0.000 0.994 70 D CA 1.453 55.468 54.000 0.026 0.000 0.830 70 D CB -0.518 40.294 40.800 0.021 0.000 0.959 70 D HN 0.122 nan 8.370 nan 0.000 0.452 71 T N 1.108 115.679 114.554 0.029 0.000 2.684 71 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 71 T C 2.197 176.917 174.700 0.033 0.000 1.036 71 T CA 0.707 62.823 62.100 0.026 0.000 1.148 71 T CB -0.333 68.556 68.868 0.034 0.000 0.863 71 T HN 0.130 nan 8.240 nan 0.000 0.436 72 L N 0.445 121.712 121.223 0.074 0.000 2.083 72 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 72 L C 2.851 179.718 176.870 -0.004 0.000 1.083 72 L CA 1.305 56.215 54.840 0.117 0.000 0.752 72 L CB -0.575 41.628 42.059 0.240 0.000 0.899 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 R N 0.621 121.004 120.500 -0.196 0.000 2.070 73 R HA -0.211 4.129 4.340 -0.000 0.000 0.233 73 R C 2.327 178.491 176.300 -0.227 0.000 1.137 73 R CA 1.835 57.589 56.100 -0.576 0.000 0.945 73 R CB -0.282 29.675 30.300 -0.572 0.000 0.845 73 R HN 0.209 nan 8.270 nan 0.000 0.430 74 I N 0.972 121.472 120.570 -0.118 0.000 2.439 74 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 74 I C 2.060 178.147 176.117 -0.050 0.000 1.139 74 I CA 1.352 62.608 61.300 -0.073 0.000 1.438 74 I CB -0.179 37.791 38.000 -0.051 0.000 1.085 74 I HN 0.295 nan 8.210 nan 0.000 0.427 75 A N -0.175 122.636 122.820 -0.015 0.000 1.902 75 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 75 A C 2.367 179.950 177.584 -0.002 0.000 1.181 75 A CA 2.038 54.081 52.037 0.009 0.000 0.623 75 A CB -1.351 17.682 19.000 0.056 0.000 0.818 75 A HN 0.614 nan 8.150 nan 0.000 0.443 76 Y N 0.595 120.845 120.300 -0.084 0.000 2.097 76 Y HA -0.190 4.359 4.550 -0.000 0.000 0.282 76 Y C 1.951 177.795 175.900 -0.093 0.000 1.152 76 Y CA 2.024 60.071 58.100 -0.088 0.000 1.136 76 Y CB -0.471 37.924 38.460 -0.107 0.000 0.975 76 Y HN 0.200 nan 8.280 nan 0.000 0.498 77 L N -0.239 120.821 121.223 -0.271 0.000 2.083 77 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 77 L C 2.282 178.997 176.870 -0.258 0.000 1.083 77 L CA 1.956 56.613 54.840 -0.304 0.000 0.752 77 L CB -0.906 41.080 42.059 -0.122 0.000 0.899 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 T N -4.375 110.073 114.554 -0.176 0.000 3.107 78 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 78 T C 0.587 175.213 174.700 -0.124 0.000 1.096 78 T CA -0.207 61.818 62.100 -0.125 0.000 1.012 78 T CB -0.105 68.718 68.868 -0.074 0.000 0.977 78 T HN 0.396 nan 8.240 nan 0.000 0.527 79 E N 0.389 120.484 120.200 -0.174 0.000 2.389 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.243 79 E C 0.168 176.742 176.600 -0.044 0.000 1.154 79 E CA 0.102 56.425 56.400 -0.127 0.000 0.723 79 E CB -2.134 27.494 29.700 -0.120 0.000 1.261 79 E HN 0.836 nan 8.360 nan 0.000 0.390 80 A N 1.378 124.183 122.820 -0.025 0.000 2.450 80 A HA 0.209 4.529 4.320 -0.000 0.000 0.255 80 A C 0.512 178.126 177.584 0.051 0.000 1.096 80 A CA -0.003 52.039 52.037 0.009 0.000 0.778 80 A CB 0.541 19.548 19.000 0.011 0.000 1.031 80 A HN 0.152 nan 8.150 nan 0.000 0.494 81 K N 1.781 122.214 120.400 0.053 0.000 2.379 81 K HA 0.282 4.602 4.320 -0.000 0.000 0.284 81 K C -0.702 175.954 176.600 0.093 0.000 1.044 81 K CA -0.100 56.237 56.287 0.084 0.000 0.974 81 K CB 0.893 33.428 32.500 0.059 0.000 0.962 81 K HN 0.461 nan 8.250 nan 0.000 0.474 82 V N 3.997 124.001 119.914 0.150 0.000 2.406 82 V HA 0.015 4.135 4.120 -0.000 0.000 0.272 82 V C 1.498 177.616 176.094 0.041 0.000 1.043 82 V CA -0.065 62.310 62.300 0.126 0.000 0.915 82 V CB 1.126 33.097 31.823 0.247 0.000 0.988 82 V HN 0.870 nan 8.190 nan 0.000 0.466 83 E N 4.829 125.035 120.200 0.009 0.000 2.011 83 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 83 E C 0.370 176.937 176.600 -0.055 0.000 0.979 83 E CA 0.810 57.199 56.400 -0.019 0.000 0.822 83 E CB 0.388 30.080 29.700 -0.014 0.000 0.782 83 E HN 0.639 nan 8.360 nan 0.000 0.459 84 K N -0.017 120.347 120.400 -0.060 0.000 2.443 84 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 84 K C -1.095 175.436 176.600 -0.114 0.000 0.972 84 K CA -0.631 55.605 56.287 -0.086 0.000 0.833 84 K CB 2.237 34.697 32.500 -0.065 0.000 1.317 84 K HN 0.066 nan 8.250 nan 0.000 0.441 85 L N 1.224 122.354 121.223 -0.156 0.000 2.385 85 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 85 L C -0.863 175.905 176.870 -0.169 0.000 0.990 85 L CA -1.049 53.660 54.840 -0.217 0.000 0.821 85 L CB 1.985 43.771 42.059 -0.456 0.000 1.279 85 L HN 0.698 nan 8.230 nan 0.000 0.412 86 c N 5.231 123.719 118.600 -0.187 0.000 2.273 86 c HA 0.785 5.355 4.570 -0.000 0.000 0.328 86 c C 0.117 174.034 174.090 -0.289 0.000 1.275 86 c CA -0.381 55.820 56.329 -0.214 0.000 1.704 86 c CB 0.045 42.405 42.510 -0.249 0.000 2.326 86 c HN 0.611 nan 8.230 nan 0.000 0.517 87 V N 4.227 124.006 119.914 -0.225 0.000 3.102 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 87 V C -0.915 175.045 176.094 -0.224 0.000 1.135 87 V CA -0.906 61.296 62.300 -0.163 0.000 1.022 87 V CB 1.753 33.652 31.823 0.127 0.000 1.056 87 V HN 0.916 nan 8.190 nan 0.000 0.436 88 W N 3.168 124.477 121.300 0.014 0.000 2.338 88 W HA 0.367 5.027 4.660 0.000 0.000 0.307 88 W C 0.393 176.847 176.519 -0.109 0.000 1.167 88 W CA -0.164 57.168 57.345 -0.022 0.000 1.208 88 W CB 1.552 31.011 29.460 -0.001 0.000 1.228 88 W HN 1.004 nan 8.180 nan 0.000 0.499 89 N N 1.136 119.829 118.700 -0.011 0.000 2.270 89 N HA -0.142 4.598 4.740 -0.000 0.000 0.198 89 N C 0.372 175.845 175.510 -0.060 0.000 1.117 89 N CA 0.064 52.883 53.050 -0.384 0.000 0.845 89 N CB -0.489 37.745 38.487 -0.421 0.000 0.980 89 N HN 0.261 nan 8.380 nan 0.000 0.486 90 N N 0.139 118.891 118.700 0.087 0.000 2.313 90 N HA 0.039 4.779 4.740 -0.000 0.000 0.207 90 N C -0.393 175.175 175.510 0.097 0.000 1.141 90 N CA 0.083 53.188 53.050 0.091 0.000 0.830 90 N CB 0.323 38.861 38.487 0.085 0.000 1.008 90 N HN 0.010 nan 8.380 nan 0.000 0.481 91 K N -0.496 119.993 120.400 0.147 0.000 2.433 91 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 91 K C -0.914 175.818 176.600 0.220 0.000 1.015 91 K CA -0.443 55.934 56.287 0.148 0.000 0.860 91 K CB 1.792 34.375 32.500 0.140 0.000 1.359 91 K HN -0.090 nan 8.250 nan 0.000 0.452 92 T N 2.815 117.455 114.554 0.143 0.000 3.031 92 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 92 T C -2.414 172.313 174.700 0.044 0.000 0.985 92 T CA -1.090 61.071 62.100 0.101 0.000 1.008 92 T CB 1.698 70.604 68.868 0.064 0.000 1.005 92 T HN 0.382 nan 8.240 nan 0.000 0.444 93 P HA 0.211 nan 4.420 nan 0.000 0.273 93 P C -0.270 177.118 177.300 0.147 0.000 1.250 93 P CA -0.453 62.637 63.100 -0.017 0.000 0.793 93 P CB 0.411 32.061 31.700 -0.082 0.000 1.011 94 H N -0.856 118.249 119.070 0.059 0.000 3.001 94 H HA 0.281 4.837 4.556 -0.000 0.000 0.334 94 H C 0.337 175.836 175.328 0.285 0.000 1.034 94 H CA -0.645 55.524 56.048 0.202 0.000 1.420 94 H CB 0.432 30.353 29.762 0.264 0.000 1.405 94 H HN 0.483 nan 8.280 nan 0.000 0.593 95 A N 4.513 127.577 122.820 0.408 0.000 2.290 95 A HA 0.327 4.647 4.320 -0.000 0.000 0.310 95 A C 0.167 177.956 177.584 0.342 0.000 1.202 95 A CA -0.698 51.557 52.037 0.364 0.000 0.837 95 A CB 0.233 19.453 19.000 0.366 0.000 1.139 95 A HN 0.674 nan 8.150 nan 0.000 0.509 96 I N 2.224 122.934 120.570 0.232 0.000 2.533 96 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 96 I C 1.295 177.451 176.117 0.065 0.000 1.109 96 I CA 0.252 61.598 61.300 0.077 0.000 1.412 96 I CB 1.337 39.365 38.000 0.047 0.000 1.396 96 I HN 0.791 nan 8.210 nan 0.000 0.543 97 A N 5.320 127.993 122.820 -0.245 0.000 2.013 97 A HA 0.726 5.046 4.320 -0.000 0.000 0.204 97 A C 0.795 178.225 177.584 -0.256 0.000 1.262 97 A CA 0.717 52.475 52.037 -0.464 0.000 0.800 97 A CB 0.301 18.552 19.000 -1.248 0.000 0.909 97 A HN 0.764 nan 8.150 nan 0.000 0.472 98 A N -1.059 121.629 122.820 -0.221 0.000 2.612 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 98 A C -1.336 176.181 177.584 -0.111 0.000 1.075 98 A CA -0.227 51.728 52.037 -0.137 0.000 0.680 98 A CB 0.680 19.594 19.000 -0.143 0.000 1.279 98 A HN 0.756 nan 8.150 nan 0.000 0.411 99 I N 0.764 121.295 120.570 -0.066 0.000 2.769 99 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 99 I C -0.461 175.637 176.117 -0.032 0.000 1.128 99 I CA -0.339 60.931 61.300 -0.050 0.000 1.031 99 I CB 2.335 40.327 38.000 -0.015 0.000 1.235 99 I HN 0.921 nan 8.210 nan 0.000 0.423 100 S N 6.967 122.649 115.700 -0.030 0.000 2.521 100 S HA 0.718 5.188 4.470 -0.000 0.000 0.295 100 S C -0.883 173.716 174.600 -0.001 0.000 1.098 100 S CA -0.882 57.308 58.200 -0.017 0.000 0.999 100 S CB 1.826 65.012 63.200 -0.024 0.000 1.034 100 S HN 0.620 nan 8.310 nan 0.000 0.483 101 M N 2.501 122.105 119.600 0.007 0.000 2.311 101 M HA 0.771 5.251 4.480 -0.000 0.000 0.325 101 M C -0.493 175.813 176.300 0.011 0.000 1.061 101 M CA -0.421 54.890 55.300 0.018 0.000 0.957 101 M CB 2.119 34.733 32.600 0.024 0.000 1.646 101 M HN 1.042 nan 8.290 nan 0.000 0.434 102 A N 3.248 126.076 122.820 0.013 0.000 2.604 102 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 102 A C -1.467 176.125 177.584 0.013 0.000 1.067 102 A CA -0.882 51.160 52.037 0.008 0.000 0.683 102 A CB 1.430 20.431 19.000 0.002 0.000 1.281 102 A HN 0.899 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.706 118.700 0.010 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.057 53.050 0.012 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667