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 2h9d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FKASEAAIPA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYWRQTRGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.012 122.413 120.400 0.002 0.000 2.382 2 K HA 0.333 4.658 4.320 0.008 0.000 0.275 2 K C 0.253 176.855 176.600 0.002 0.000 1.009 2 K CA 0.283 56.571 56.287 0.002 0.000 0.970 2 K CB 0.718 33.219 32.500 0.002 0.000 0.934 2 K HN 0.732 nan 8.250 nan 0.000 0.479 3 T N -0.064 114.492 114.554 0.002 0.000 2.828 3 T HA 0.099 4.454 4.350 0.008 0.000 0.290 3 T C -1.794 172.908 174.700 0.003 0.000 1.019 3 T CA -1.706 60.395 62.100 0.002 0.000 1.031 3 T CB 0.832 69.701 68.868 0.002 0.000 1.001 3 T HN 0.241 nan 8.240 nan 0.000 0.531 4 P HA -0.191 nan 4.420 nan 0.000 0.215 4 P C 1.423 178.724 177.300 0.003 0.000 1.163 4 P CA 1.683 64.785 63.100 0.004 0.000 0.894 4 P CB -0.079 31.623 31.700 0.004 0.000 0.791 5 E N -1.382 118.819 120.200 0.002 0.000 2.427 5 E HA -0.115 4.240 4.350 0.008 0.000 0.196 5 E C 0.766 177.366 176.600 0.001 0.000 1.028 5 E CA 0.760 57.161 56.400 0.002 0.000 0.864 5 E CB -0.647 29.054 29.700 0.002 0.000 0.813 5 E HN 0.211 nan 8.360 nan 0.000 0.514 6 D N 0.422 120.823 120.400 0.001 0.000 2.350 6 D HA 0.074 4.719 4.640 0.008 0.000 0.213 6 D C -0.256 176.045 176.300 0.001 0.000 1.031 6 D CA -0.036 53.964 54.000 0.001 0.000 0.861 6 D CB 0.027 40.828 40.800 0.001 0.000 0.926 6 D HN 0.161 nan 8.370 nan 0.000 0.520 7 C N 1.340 120.641 119.300 0.002 0.000 2.585 7 C HA 0.148 4.613 4.460 0.008 0.000 0.406 7 C C 2.219 177.210 174.990 0.001 0.000 1.312 7 C CA -0.160 58.859 59.018 0.001 0.000 1.924 7 C CB 0.506 28.247 27.740 0.002 0.000 2.578 7 C HN 0.391 nan 8.230 nan 0.000 0.580 8 T N 0.341 114.895 114.554 0.001 0.000 3.067 8 T HA 0.372 4.727 4.350 0.008 0.000 0.257 8 T C 0.757 175.457 174.700 0.000 0.000 1.105 8 T CA 0.673 62.773 62.100 0.001 0.000 1.104 8 T CB 0.136 69.005 68.868 0.001 0.000 0.925 8 T HN 1.016 nan 8.240 nan 0.000 0.498 9 G N -0.207 108.593 108.800 0.000 0.000 2.490 9 G HA2 0.468 4.433 3.960 0.008 0.000 0.308 9 G HA3 0.468 4.433 3.960 0.008 0.000 0.308 9 G C -0.005 174.895 174.900 0.000 0.000 1.286 9 G CA -0.554 44.546 45.100 0.000 0.000 0.825 9 G HN 0.140 nan 8.290 nan 0.000 0.479 10 L N 0.552 121.775 121.223 -0.000 0.000 2.131 10 L HA -0.023 4.322 4.340 0.008 0.000 0.210 10 L C 3.257 180.127 176.870 0.000 0.000 1.092 10 L CA 1.691 56.531 54.840 -0.000 0.000 0.759 10 L CB -0.469 41.590 42.059 -0.001 0.000 0.903 10 L HN 0.676 nan 8.230 nan 0.000 0.435 11 A N 0.161 122.981 122.820 0.000 0.000 1.883 11 A HA -0.247 4.078 4.320 0.008 0.000 0.217 11 A C 1.949 179.533 177.584 0.001 0.000 1.186 11 A CA 2.042 54.080 52.037 0.001 0.000 0.624 11 A CB -0.526 18.474 19.000 0.001 0.000 0.822 11 A HN 0.343 nan 8.150 nan 0.000 0.444 12 D N 0.075 120.476 120.400 0.001 0.000 2.123 12 D HA -0.139 4.506 4.640 0.008 0.000 0.196 12 D C 1.984 178.285 176.300 0.002 0.000 0.992 12 D CA 1.169 55.171 54.000 0.002 0.000 0.833 12 D CB -0.307 40.494 40.800 0.002 0.000 0.954 12 D HN 0.349 nan 8.370 nan 0.000 0.455 13 I N 0.973 121.545 120.570 0.002 0.000 2.127 13 I HA -0.225 3.950 4.170 0.008 0.000 0.241 13 I C 2.431 178.550 176.117 0.003 0.000 1.075 13 I CA 1.149 62.450 61.300 0.003 0.000 1.334 13 I CB -0.897 37.104 38.000 0.002 0.000 1.040 13 I HN 0.009 nan 8.210 nan 0.000 0.405 14 R N 0.402 120.903 120.500 0.002 0.000 2.105 14 R HA -0.158 4.187 4.340 0.008 0.000 0.239 14 R C 2.130 178.432 176.300 0.003 0.000 1.135 14 R CA 1.034 57.135 56.100 0.003 0.000 0.967 14 R CB -0.106 30.194 30.300 0.001 0.000 0.861 14 R HN 0.398 nan 8.270 nan 0.000 0.442 15 E N 0.322 120.524 120.200 0.003 0.000 2.152 15 E HA -0.076 4.279 4.350 0.008 0.000 0.192 15 E C 1.939 178.542 176.600 0.005 0.000 0.983 15 E CA 1.093 57.495 56.400 0.004 0.000 0.818 15 E CB -0.117 29.585 29.700 0.003 0.000 0.758 15 E HN 0.331 nan 8.360 nan 0.000 0.467 16 A N 1.177 124.000 122.820 0.005 0.000 1.898 16 A HA -0.112 4.213 4.320 0.008 0.000 0.216 16 A C 2.302 179.891 177.584 0.008 0.000 1.181 16 A CA 0.926 52.967 52.037 0.006 0.000 0.620 16 A CB -0.571 18.433 19.000 0.006 0.000 0.819 16 A HN 0.161 nan 8.150 nan 0.000 0.442 17 I N -0.221 120.354 120.570 0.008 0.000 2.315 17 I HA -0.209 3.966 4.170 0.008 0.000 0.248 17 I C 1.765 177.888 176.117 0.010 0.000 1.117 17 I CA 1.251 62.557 61.300 0.010 0.000 1.404 17 I CB -0.382 37.623 38.000 0.009 0.000 1.071 17 I HN 0.234 nan 8.210 nan 0.000 0.419 18 D N 0.566 120.970 120.400 0.008 0.000 2.117 18 D HA -0.205 4.440 4.640 0.008 0.000 0.197 18 D C 2.206 178.511 176.300 0.009 0.000 0.987 18 D CA 1.094 55.098 54.000 0.008 0.000 0.829 18 D CB -0.207 40.596 40.800 0.006 0.000 0.961 18 D HN 0.083 nan 8.370 nan 0.000 0.460 19 R N 0.805 121.311 120.500 0.009 0.000 2.081 19 R HA -0.002 4.343 4.340 0.008 0.000 0.235 19 R C 2.264 178.572 176.300 0.013 0.000 1.131 19 R CA 0.875 56.981 56.100 0.010 0.000 0.960 19 R CB -0.730 29.576 30.300 0.009 0.000 0.856 19 R HN 0.198 nan 8.270 nan 0.000 0.436 20 I N 0.468 121.046 120.570 0.014 0.000 2.179 20 I HA -0.261 3.914 4.170 0.008 0.000 0.242 20 I C 1.443 177.571 176.117 0.019 0.000 1.088 20 I CA 1.594 62.904 61.300 0.017 0.000 1.357 20 I CB -0.376 37.636 38.000 0.019 0.000 1.051 20 I HN 0.184 nan 8.210 nan 0.000 0.409 21 D N 0.627 121.037 120.400 0.017 0.000 2.144 21 D HA -0.169 4.476 4.640 0.008 0.000 0.199 21 D C 1.966 178.275 176.300 0.015 0.000 0.984 21 D CA 1.051 55.061 54.000 0.016 0.000 0.834 21 D CB -0.262 40.546 40.800 0.012 0.000 0.955 21 D HN 0.157 nan 8.370 nan 0.000 0.465 22 L N 1.073 122.305 121.223 0.015 0.000 2.056 22 L HA -0.121 4.224 4.340 0.008 0.000 0.207 22 L C 1.300 178.183 176.870 0.021 0.000 1.078 22 L CA 1.782 56.631 54.840 0.016 0.000 0.749 22 L CB -0.544 41.523 42.059 0.013 0.000 0.901 22 L HN -0.171 nan 8.230 nan 0.000 0.433 23 D N -0.235 120.178 120.400 0.021 0.000 2.149 23 D HA -0.202 4.443 4.640 0.008 0.000 0.198 23 D C 2.311 178.629 176.300 0.031 0.000 0.990 23 D CA 1.785 55.800 54.000 0.025 0.000 0.839 23 D CB -0.098 40.715 40.800 0.021 0.000 0.948 23 D HN 0.447 nan 8.370 nan 0.000 0.460 24 I N 0.137 120.725 120.570 0.029 0.000 2.286 24 I HA -0.192 3.983 4.170 0.008 0.000 0.245 24 I C 2.325 178.463 176.117 0.035 0.000 1.104 24 I CA 0.474 61.792 61.300 0.031 0.000 1.397 24 I CB -0.039 37.974 38.000 0.021 0.000 1.072 24 I HN -0.115 nan 8.210 nan 0.000 0.417 25 V N 0.526 120.458 119.914 0.030 0.000 2.407 25 V HA -0.277 3.847 4.120 0.008 0.000 0.248 25 V C 2.356 178.481 176.094 0.052 0.000 1.055 25 V CA 1.735 64.057 62.300 0.037 0.000 1.049 25 V CB -0.722 31.116 31.823 0.024 0.000 0.662 25 V HN 0.485 nan 8.190 nan 0.000 0.455 26 Q N -0.166 119.662 119.800 0.046 0.000 2.123 26 Q HA -0.077 4.268 4.340 0.008 0.000 0.199 26 Q C 2.415 178.458 176.000 0.071 0.000 0.966 26 Q CA 1.509 57.342 55.803 0.051 0.000 0.845 26 Q CB -0.346 28.416 28.738 0.039 0.000 0.907 26 Q HN 0.667 nan 8.270 nan 0.000 0.439 27 A N 0.898 123.761 122.820 0.072 0.000 1.930 27 A HA -0.106 4.219 4.320 0.008 0.000 0.217 27 A C 2.022 179.680 177.584 0.123 0.000 1.175 27 A CA 0.894 52.985 52.037 0.090 0.000 0.627 27 A CB -0.483 18.560 19.000 0.072 0.000 0.815 27 A HN 0.264 nan 8.150 nan 0.000 0.443 28 L N -0.866 120.430 121.223 0.121 0.000 2.156 28 L HA -0.063 4.282 4.340 0.008 0.000 0.208 28 L C 2.735 179.756 176.870 0.252 0.000 1.095 28 L CA 0.845 55.800 54.840 0.192 0.000 0.770 28 L CB -0.595 41.569 42.059 0.175 0.000 0.914 28 L HN 0.489 nan 8.230 nan 0.000 0.439 29 G N -0.620 108.273 108.800 0.156 0.000 2.402 29 G HA2 -0.210 3.755 3.960 0.008 0.000 0.216 29 G HA3 -0.210 3.755 3.960 0.008 0.000 0.216 29 G C 1.789 176.761 174.900 0.120 0.000 1.162 29 G CA 0.088 45.256 45.100 0.114 0.000 0.777 29 G HN 0.068 nan 8.290 nan 0.000 0.539 30 R N 0.520 121.103 120.500 0.139 0.000 2.115 30 R HA 0.098 4.443 4.340 0.008 0.000 0.226 30 R C 2.461 178.936 176.300 0.292 0.000 1.100 30 R CA 0.823 57.020 56.100 0.162 0.000 0.980 30 R CB -0.613 29.800 30.300 0.189 0.000 0.875 30 R HN 0.400 nan 8.270 nan 0.000 0.445 31 R N -0.244 120.446 120.500 0.317 0.000 2.105 31 R HA -0.152 4.193 4.340 0.008 0.000 0.239 31 R C 2.046 178.614 176.300 0.447 0.000 1.135 31 R CA 1.804 58.130 56.100 0.377 0.000 0.967 31 R CB -0.200 30.256 30.300 0.261 0.000 0.861 31 R HN 0.039 nan 8.270 nan 0.000 0.442 32 M N 1.214 121.058 119.600 0.408 0.000 2.175 32 M HA -0.117 4.368 4.480 0.008 0.000 0.264 32 M C 1.053 177.374 176.300 0.035 0.000 1.063 32 M CA 1.706 57.121 55.300 0.192 0.000 1.119 32 M CB -0.137 32.435 32.600 -0.046 0.000 1.377 32 M HN 0.081 nan 8.290 nan 0.000 0.415 33 D N -1.000 119.397 120.400 -0.005 0.000 2.117 33 D HA -0.195 4.450 4.640 0.008 0.000 0.197 33 D C 1.911 178.110 176.300 -0.168 0.000 0.987 33 D CA 1.597 55.504 54.000 -0.156 0.000 0.829 33 D CB -0.508 40.156 40.800 -0.227 0.000 0.961 33 D HN 0.474 nan 8.370 nan 0.000 0.460 34 Y N 0.793 121.113 120.300 0.035 0.000 2.200 34 Y HA -0.148 4.407 4.550 0.007 0.000 0.290 34 Y C 2.600 178.536 175.900 0.061 0.000 1.137 34 Y CA 0.457 58.592 58.100 0.058 0.000 1.163 34 Y CB -0.325 38.188 38.460 0.089 0.000 0.988 34 Y HN -0.182 nan 8.280 nan 0.000 0.518 35 V N 0.140 120.189 119.914 0.225 0.000 2.427 35 V HA -0.284 3.841 4.120 0.008 0.000 0.248 35 V C 1.989 178.107 176.094 0.040 0.000 1.051 35 V CA 1.856 64.258 62.300 0.170 0.000 1.048 35 V CB -0.426 31.542 31.823 0.241 0.000 0.666 35 V HN 0.364 nan 8.190 nan 0.000 0.456 36 K N 0.111 120.432 120.400 -0.132 0.000 2.148 36 K HA -0.034 4.291 4.320 0.008 0.000 0.204 36 K C 2.254 178.726 176.600 -0.213 0.000 1.050 36 K CA 1.262 57.299 56.287 -0.417 0.000 0.942 36 K CB -0.311 31.603 32.500 -0.977 0.000 0.724 36 K HN 0.473 nan 8.250 nan 0.000 0.446 37 A N 1.491 124.232 122.820 -0.132 0.000 1.898 37 A HA -0.046 4.279 4.320 0.008 0.000 0.216 37 A C 2.343 179.858 177.584 -0.116 0.000 1.181 37 A CA 1.581 53.560 52.037 -0.096 0.000 0.620 37 A CB -0.585 18.376 19.000 -0.065 0.000 0.819 37 A HN 0.297 nan 8.150 nan 0.000 0.442 38 A N 0.500 123.344 122.820 0.041 0.000 2.070 38 A HA -0.072 4.253 4.320 0.008 0.000 0.220 38 A C 2.391 180.030 177.584 0.092 0.000 1.159 38 A CA 2.053 54.179 52.037 0.147 0.000 0.656 38 A CB -0.909 18.243 19.000 0.253 0.000 0.800 38 A HN 1.019 nan 8.150 nan 0.000 0.453 39 S N 1.093 116.860 115.700 0.112 0.000 2.419 39 S HA -0.250 4.225 4.470 0.008 0.000 0.233 39 S C 1.895 176.597 174.600 0.170 0.000 1.016 39 S CA 1.159 59.521 58.200 0.270 0.000 0.974 39 S CB -0.593 62.853 63.200 0.410 0.000 0.786 39 S HN 0.809 nan 8.310 nan 0.000 0.492 40 R N 0.212 120.620 120.500 -0.154 0.000 2.328 40 R HA 0.112 4.456 4.340 0.008 0.000 0.207 40 R C 0.818 177.020 176.300 -0.163 0.000 1.056 40 R CA 1.040 56.980 56.100 -0.268 0.000 1.016 40 R CB -0.774 29.248 30.300 -0.463 0.000 0.872 40 R HN 0.559 nan 8.270 nan 0.000 0.471 41 F N 0.742 120.790 119.950 0.164 0.000 2.639 41 F HA 0.359 4.890 4.527 0.008 0.000 0.302 41 F C 0.138 176.032 175.800 0.156 0.000 1.097 41 F CA -0.854 57.227 58.000 0.136 0.000 1.294 41 F CB 0.589 39.653 39.000 0.107 0.000 1.027 41 F HN -0.228 nan 8.300 nan 0.000 0.550 42 K N 0.873 121.492 120.400 0.365 0.000 2.307 42 K HA 0.462 4.787 4.320 0.008 0.000 0.263 42 K C 0.612 177.437 176.600 0.374 0.000 0.973 42 K CA -0.200 56.262 56.287 0.291 0.000 0.846 42 K CB 1.755 34.372 32.500 0.195 0.000 1.100 42 K HN 0.035 nan 8.250 nan 0.000 0.438 43 A N 1.972 124.922 122.820 0.217 0.000 2.067 43 A HA -0.064 4.260 4.320 0.008 0.000 0.219 43 A C 0.698 178.427 177.584 0.241 0.000 1.158 43 A CA 1.341 53.510 52.037 0.220 0.000 0.661 43 A CB -0.081 18.992 19.000 0.123 0.000 0.801 43 A HN 0.735 nan 8.150 nan 0.000 0.452 44 S N -2.801 112.892 115.700 -0.011 0.000 2.565 44 S HA 0.382 4.857 4.470 0.008 0.000 0.269 44 S C 0.277 174.239 174.600 -1.062 0.000 1.153 44 S CA 0.090 58.076 58.200 -0.356 0.000 0.835 44 S CB 1.116 64.214 63.200 -0.170 0.000 1.122 44 S HN 0.264 nan 8.310 nan 0.000 0.462 45 E N 1.100 120.390 120.200 -1.518 0.000 2.058 45 E HA -0.181 4.174 4.350 0.008 0.000 0.194 45 E C 1.963 178.219 176.600 -0.575 0.000 0.997 45 E CA 1.535 57.217 56.400 -1.196 0.000 0.801 45 E CB -0.488 28.811 29.700 -0.668 0.000 0.746 45 E HN 0.835 nan 8.360 nan 0.000 0.450 46 A N 0.434 123.025 122.820 -0.382 0.000 2.225 46 A HA -0.018 4.307 4.320 0.008 0.000 0.215 46 A C 2.060 179.530 177.584 -0.190 0.000 1.164 46 A CA 1.411 53.316 52.037 -0.219 0.000 0.710 46 A CB -0.392 18.520 19.000 -0.146 0.000 0.780 46 A HN 0.384 nan 8.150 nan 0.000 0.473 47 A N -0.551 122.120 122.820 -0.248 0.000 2.195 47 A HA 0.262 4.587 4.320 0.008 0.000 0.210 47 A C 1.736 179.237 177.584 -0.139 0.000 1.165 47 A CA 0.324 52.267 52.037 -0.157 0.000 0.806 47 A CB -0.254 18.671 19.000 -0.124 0.000 0.847 47 A HN 0.333 nan 8.150 nan 0.000 0.482 48 I N 1.155 121.597 120.570 -0.213 0.000 2.064 48 I HA -0.130 4.045 4.170 0.008 0.000 0.234 48 I C -1.272 174.814 176.117 -0.052 0.000 1.019 48 I CA 1.148 62.367 61.300 -0.135 0.000 1.301 48 I CB -2.330 35.575 38.000 -0.160 0.000 1.017 48 I HN 0.206 nan 8.210 nan 0.000 0.392 49 P HA 0.124 nan 4.420 nan 0.000 0.270 49 P C -0.864 176.431 177.300 -0.008 0.000 1.242 49 P CA 0.116 63.209 63.100 -0.011 0.000 0.768 49 P CB 0.582 32.279 31.700 -0.006 0.000 0.820 50 A N 6.589 129.415 122.820 0.009 0.000 2.650 50 A HA 0.407 4.732 4.320 0.008 0.000 0.320 50 A C -1.289 176.300 177.584 0.008 0.000 1.466 50 A CA -1.637 50.405 52.037 0.008 0.000 1.099 50 A CB -0.288 18.724 19.000 0.020 0.000 1.136 50 A HN 0.297 nan 8.150 nan 0.000 0.532 51 P HA -0.318 nan 4.420 nan 0.000 0.218 51 P C 1.584 178.883 177.300 -0.002 0.000 1.165 51 P CA 2.080 65.182 63.100 0.002 0.000 0.922 51 P CB 0.222 31.920 31.700 -0.003 0.000 0.794 52 E N 0.158 120.355 120.200 -0.005 0.000 2.110 52 E HA -0.235 4.120 4.350 0.008 0.000 0.193 52 E C 2.090 178.682 176.600 -0.014 0.000 0.988 52 E CA 1.456 57.849 56.400 -0.011 0.000 0.804 52 E CB -0.964 28.730 29.700 -0.010 0.000 0.745 52 E HN 0.112 nan 8.360 nan 0.000 0.458 53 R N 1.689 122.186 120.500 -0.006 0.000 2.070 53 R HA -0.057 4.288 4.340 0.008 0.000 0.233 53 R C 2.444 178.736 176.300 -0.013 0.000 1.137 53 R CA 1.848 57.944 56.100 -0.007 0.000 0.945 53 R CB -1.029 29.278 30.300 0.011 0.000 0.845 53 R HN 0.117 nan 8.270 nan 0.000 0.430 54 V N 1.381 121.295 119.914 0.001 0.000 2.332 54 V HA -0.238 3.887 4.120 0.008 0.000 0.248 54 V C 2.464 178.547 176.094 -0.019 0.000 1.055 54 V CA 1.999 64.301 62.300 0.003 0.000 1.038 54 V CB -1.223 30.615 31.823 0.025 0.000 0.651 54 V HN 0.562 nan 8.190 nan 0.000 0.450 55 A N 0.115 122.922 122.820 -0.022 0.000 1.892 55 A HA -0.192 4.133 4.320 0.008 0.000 0.218 55 A C 2.396 179.945 177.584 -0.058 0.000 1.188 55 A CA 2.533 54.550 52.037 -0.034 0.000 0.631 55 A CB -0.829 18.154 19.000 -0.028 0.000 0.822 55 A HN 0.610 nan 8.150 nan 0.000 0.447 56 A N -1.159 121.622 122.820 -0.065 0.000 1.970 56 A HA 0.069 4.394 4.320 0.008 0.000 0.216 56 A C 2.222 179.718 177.584 -0.146 0.000 1.170 56 A CA 1.403 53.383 52.037 -0.096 0.000 0.645 56 A CB -0.483 18.468 19.000 -0.081 0.000 0.816 56 A HN 0.519 nan 8.150 nan 0.000 0.447 57 M N -0.322 119.199 119.600 -0.131 0.000 2.073 57 M HA -0.191 4.294 4.480 0.008 0.000 0.258 57 M C 2.135 178.285 176.300 -0.250 0.000 1.070 57 M CA 1.716 56.904 55.300 -0.186 0.000 1.103 57 M CB -0.702 31.834 32.600 -0.107 0.000 1.321 57 M HN 0.392 nan 8.290 nan 0.000 0.405 58 L N -0.653 120.474 121.223 -0.160 0.000 1.990 58 L HA -0.218 4.127 4.340 0.008 0.000 0.213 58 L C -0.416 176.331 176.870 -0.205 0.000 1.072 58 L CA 1.799 56.551 54.840 -0.147 0.000 0.755 58 L CB -2.300 39.717 42.059 -0.070 0.000 0.889 58 L HN 0.179 nan 8.230 nan 0.000 0.432 59 P HA -0.193 nan 4.420 nan 0.000 0.217 59 P C 1.396 178.504 177.300 -0.320 0.000 1.150 59 P CA 1.288 64.269 63.100 -0.200 0.000 0.832 59 P CB 0.055 31.663 31.700 -0.154 0.000 0.787 60 E N 0.031 119.961 120.200 -0.451 0.000 2.051 60 E HA -0.229 4.126 4.350 0.008 0.000 0.192 60 E C 2.024 177.948 176.600 -1.128 0.000 0.991 60 E CA 1.197 57.124 56.400 -0.788 0.000 0.799 60 E CB -0.146 29.046 29.700 -0.846 0.000 0.748 60 E HN 0.032 nan 8.360 nan 0.000 0.449 61 R N 0.026 119.986 120.500 -0.899 0.000 2.096 61 R HA -0.058 4.287 4.340 0.008 0.000 0.235 61 R C 2.324 178.425 176.300 -0.332 0.000 1.127 61 R CA 1.199 56.875 56.100 -0.707 0.000 0.968 61 R CB -0.283 29.492 30.300 -0.875 0.000 0.861 61 R HN 0.216 nan 8.270 nan 0.000 0.440 62 A N 0.922 123.583 122.820 -0.266 0.000 1.930 62 A HA -0.132 4.193 4.320 0.008 0.000 0.217 62 A C 1.958 179.494 177.584 -0.081 0.000 1.175 62 A CA 1.116 53.085 52.037 -0.113 0.000 0.627 62 A CB -0.265 18.680 19.000 -0.092 0.000 0.815 62 A HN 0.180 nan 8.150 nan 0.000 0.443 63 R N -1.488 118.912 120.500 -0.166 0.000 2.092 63 R HA -0.138 4.207 4.340 0.008 0.000 0.231 63 R C 1.940 178.277 176.300 0.061 0.000 1.119 63 R CA 1.272 57.322 56.100 -0.084 0.000 0.970 63 R CB -0.305 29.906 30.300 -0.149 0.000 0.864 63 R HN 0.720 nan 8.270 nan 0.000 0.440 64 W N 0.814 122.070 121.300 -0.073 0.000 2.374 64 W HA -0.021 4.645 4.660 0.009 0.000 0.288 64 W C 2.361 178.860 176.519 -0.033 0.000 1.218 64 W CA 0.631 57.936 57.345 -0.065 0.000 1.245 64 W CB -0.926 28.469 29.460 -0.109 0.000 1.126 64 W HN 0.170 nan 8.180 nan 0.000 0.545 65 A N 0.455 123.395 122.820 0.200 0.000 1.858 65 A HA -0.199 4.125 4.320 0.008 0.000 0.216 65 A C 1.962 179.617 177.584 0.118 0.000 1.190 65 A CA 1.717 53.843 52.037 0.150 0.000 0.617 65 A CB -0.688 18.388 19.000 0.127 0.000 0.827 65 A HN 0.133 nan 8.150 nan 0.000 0.443 66 E N -0.049 120.207 120.200 0.094 0.000 2.153 66 E HA -0.184 4.171 4.350 0.008 0.000 0.194 66 E C 1.807 178.451 176.600 0.072 0.000 0.988 66 E CA 1.275 57.718 56.400 0.073 0.000 0.811 66 E CB -0.329 29.402 29.700 0.051 0.000 0.746 66 E HN 0.777 nan 8.360 nan 0.000 0.466 67 E N 0.336 120.591 120.200 0.091 0.000 2.268 67 E HA -0.106 4.249 4.350 0.008 0.000 0.195 67 E C 0.777 177.414 176.600 0.060 0.000 0.995 67 E CA 0.600 57.047 56.400 0.078 0.000 0.836 67 E CB -0.020 29.745 29.700 0.107 0.000 0.763 67 E HN 0.150 nan 8.360 nan 0.000 0.491 68 N N -1.053 117.690 118.700 0.072 0.000 2.238 68 N HA 0.141 4.886 4.740 0.008 0.000 0.222 68 N C 0.138 175.683 175.510 0.059 0.000 1.133 68 N CA 0.463 53.547 53.050 0.056 0.000 0.854 68 N CB 1.620 40.142 38.487 0.058 0.000 1.041 68 N HN 0.146 nan 8.380 nan 0.000 0.510 69 G N 0.293 109.129 108.800 0.059 0.000 2.143 69 G HA2 -0.258 3.707 3.960 0.008 0.000 0.248 69 G HA3 -0.258 3.707 3.960 0.008 0.000 0.248 69 G C -0.257 174.684 174.900 0.069 0.000 0.991 69 G CA 0.041 45.173 45.100 0.054 0.000 0.689 69 G HN 0.232 nan 8.290 nan 0.000 0.522 70 L N -0.243 121.037 121.223 0.095 0.000 2.330 70 L HA 0.557 4.902 4.340 0.008 0.000 0.271 70 L C 0.271 177.222 176.870 0.135 0.000 1.013 70 L CA -1.182 53.736 54.840 0.130 0.000 0.816 70 L CB 1.479 43.644 42.059 0.177 0.000 1.287 70 L HN 0.138 nan 8.230 nan 0.000 0.435 71 D N 0.728 121.226 120.400 0.164 0.000 2.417 71 D HA 0.205 4.850 4.640 0.008 0.000 0.250 71 D C 0.788 177.190 176.300 0.170 0.000 1.166 71 D CA 0.399 54.491 54.000 0.153 0.000 0.881 71 D CB 1.699 42.593 40.800 0.156 0.000 1.164 71 D HN 0.598 nan 8.370 nan 0.000 0.467 72 A N 5.258 128.141 122.820 0.105 0.000 1.877 72 A HA -0.031 4.294 4.320 0.008 0.000 0.216 72 A C -0.462 177.165 177.584 0.071 0.000 1.186 72 A CA 0.919 52.999 52.037 0.072 0.000 0.620 72 A CB -1.286 17.734 19.000 0.034 0.000 0.822 72 A HN 0.610 nan 8.150 nan 0.000 0.443 73 P HA -0.155 nan 4.420 nan 0.000 0.215 73 P C 1.541 178.913 177.300 0.120 0.000 1.153 73 P CA 1.101 64.250 63.100 0.082 0.000 0.853 73 P CB -0.152 31.598 31.700 0.082 0.000 0.788 74 F N 0.125 120.095 119.950 0.033 0.000 2.075 74 F HA -0.200 4.328 4.527 0.002 0.000 0.297 74 F C 1.819 177.656 175.800 0.062 0.000 1.113 74 F CA 1.362 59.384 58.000 0.037 0.000 1.218 74 F CB -0.613 38.406 39.000 0.032 0.000 0.984 74 F HN -0.315 nan 8.300 nan 0.000 0.472 75 V N 0.550 120.332 119.914 -0.219 0.000 2.515 75 V HA -0.261 3.864 4.120 0.008 0.000 0.250 75 V C 2.262 178.334 176.094 -0.036 0.000 1.058 75 V CA 2.104 64.257 62.300 -0.245 0.000 1.064 75 V CB -0.793 31.056 31.823 0.045 0.000 0.675 75 V HN 0.459 nan 8.190 nan 0.000 0.461 76 E N 0.605 120.797 120.200 -0.013 0.000 2.150 76 E HA -0.157 4.197 4.350 0.008 0.000 0.193 76 E C 2.256 178.857 176.600 0.003 0.000 0.985 76 E CA 1.241 57.649 56.400 0.012 0.000 0.814 76 E CB -0.315 29.377 29.700 -0.013 0.000 0.752 76 E HN 0.590 nan 8.360 nan 0.000 0.466 77 G N 1.089 109.856 108.800 -0.054 0.000 2.403 77 G HA2 -0.220 3.745 3.960 0.008 0.000 0.216 77 G HA3 -0.220 3.745 3.960 0.008 0.000 0.216 77 G C 1.468 176.302 174.900 -0.111 0.000 1.154 77 G CA 0.590 45.656 45.100 -0.058 0.000 0.784 77 G HN 0.280 nan 8.290 nan 0.000 0.538 78 L N -0.244 120.826 121.223 -0.254 0.000 2.012 78 L HA 0.109 4.454 4.340 0.008 0.000 0.210 78 L C 2.460 179.156 176.870 -0.289 0.000 1.073 78 L CA 1.704 56.336 54.840 -0.346 0.000 0.748 78 L CB -0.621 41.089 42.059 -0.581 0.000 0.891 78 L HN 0.197 nan 8.230 nan 0.000 0.431 79 F N -0.464 119.400 119.950 -0.143 0.000 2.325 79 F HA -0.038 4.493 4.527 0.008 0.000 0.299 79 F C 2.417 178.187 175.800 -0.049 0.000 1.090 79 F CA 0.970 58.915 58.000 -0.091 0.000 1.392 79 F CB -0.788 38.160 39.000 -0.087 0.000 1.053 79 F HN 0.197 nan 8.300 nan 0.000 0.521 80 A N -0.206 122.671 122.820 0.095 0.000 1.902 80 A HA -0.239 4.086 4.320 0.008 0.000 0.217 80 A C 2.126 179.765 177.584 0.093 0.000 1.181 80 A CA 1.684 53.763 52.037 0.070 0.000 0.623 80 A CB -0.678 18.333 19.000 0.017 0.000 0.818 80 A HN 0.441 nan 8.150 nan 0.000 0.443 81 Q N -0.707 119.122 119.800 0.048 0.000 2.123 81 Q HA -0.032 4.313 4.340 0.008 0.000 0.199 81 Q C 2.022 178.129 176.000 0.177 0.000 0.966 81 Q CA 1.243 57.111 55.803 0.109 0.000 0.845 81 Q CB -0.248 28.505 28.738 0.024 0.000 0.907 81 Q HN 0.738 nan 8.270 nan 0.000 0.439 82 I N 0.561 121.155 120.570 0.040 0.000 2.163 82 I HA -0.279 3.896 4.170 0.008 0.000 0.240 82 I C 2.215 178.402 176.117 0.115 0.000 1.081 82 I CA 1.151 62.458 61.300 0.011 0.000 1.353 82 I CB -0.211 37.617 38.000 -0.286 0.000 1.054 82 I HN 0.172 nan 8.210 nan 0.000 0.407 83 I N 0.105 120.733 120.570 0.096 0.000 2.208 83 I HA -0.368 3.807 4.170 0.008 0.000 0.245 83 I C 2.688 178.946 176.117 0.234 0.000 1.097 83 I CA 1.687 63.069 61.300 0.137 0.000 1.363 83 I CB -0.629 37.448 38.000 0.128 0.000 1.051 83 I HN 0.327 nan 8.210 nan 0.000 0.413 84 H N 0.252 119.418 119.070 0.160 0.000 2.321 84 H HA -0.278 4.290 4.556 0.020 0.000 0.300 84 H C 2.040 177.500 175.328 0.220 0.000 1.087 84 H CA 2.134 58.277 56.048 0.159 0.000 1.319 84 H CB -0.278 29.569 29.762 0.141 0.000 1.379 84 H HN 0.461 nan 8.280 nan 0.000 0.501 85 W N 0.215 121.582 121.300 0.112 0.000 2.381 85 W HA -0.228 4.431 4.660 -0.001 0.000 0.301 85 W C 1.037 177.621 176.519 0.109 0.000 1.205 85 W CA 1.184 58.569 57.345 0.067 0.000 1.285 85 W CB -0.499 29.060 29.460 0.164 0.000 1.133 85 W HN 0.266 nan 8.180 nan 0.000 0.521 86 Y N 0.704 121.068 120.300 0.106 0.000 2.352 86 Y HA -0.173 4.380 4.550 0.005 0.000 0.292 86 Y C 2.484 178.343 175.900 -0.068 0.000 1.136 86 Y CA 1.352 59.467 58.100 0.025 0.000 1.227 86 Y CB -1.014 37.513 38.460 0.110 0.000 0.991 86 Y HN -0.097 nan 8.280 nan 0.000 0.545 87 I N -0.885 119.727 120.570 0.070 0.000 2.252 87 I HA -0.312 3.863 4.170 0.008 0.000 0.245 87 I C 2.538 178.575 176.117 -0.134 0.000 1.102 87 I CA 1.154 62.444 61.300 -0.017 0.000 1.385 87 I CB -0.538 37.447 38.000 -0.026 0.000 1.064 87 I HN 0.154 nan 8.210 nan 0.000 0.414 88 A N 0.309 122.960 122.820 -0.282 0.000 1.902 88 A HA -0.195 4.130 4.320 0.008 0.000 0.217 88 A C 2.210 179.586 177.584 -0.346 0.000 1.181 88 A CA 1.479 53.293 52.037 -0.371 0.000 0.623 88 A CB -0.415 18.232 19.000 -0.588 0.000 0.818 88 A HN 0.321 nan 8.150 nan 0.000 0.443 89 E N -0.462 119.483 120.200 -0.424 0.000 2.150 89 E HA -0.210 4.145 4.350 0.008 0.000 0.193 89 E C 2.087 178.626 176.600 -0.101 0.000 0.985 89 E CA 1.234 57.447 56.400 -0.310 0.000 0.814 89 E CB -0.343 29.129 29.700 -0.381 0.000 0.752 89 E HN 0.831 nan 8.360 nan 0.000 0.466 90 Q N 0.221 119.989 119.800 -0.052 0.000 2.119 90 Q HA -0.083 4.262 4.340 0.008 0.000 0.201 90 Q C 2.304 178.386 176.000 0.137 0.000 0.972 90 Q CA 0.765 56.613 55.803 0.075 0.000 0.847 90 Q CB 0.013 28.798 28.738 0.079 0.000 0.903 90 Q HN 0.254 nan 8.270 nan 0.000 0.433 91 I N 0.554 121.142 120.570 0.031 0.000 2.179 91 I HA -0.311 3.864 4.170 0.008 0.000 0.242 91 I C 2.188 178.364 176.117 0.098 0.000 1.088 91 I CA 1.330 62.648 61.300 0.030 0.000 1.357 91 I CB -0.152 37.808 38.000 -0.066 0.000 1.051 91 I HN 0.143 nan 8.210 nan 0.000 0.409 92 K N -0.178 120.242 120.400 0.033 0.000 2.057 92 K HA -0.239 4.086 4.320 0.008 0.000 0.207 92 K C 2.155 178.813 176.600 0.097 0.000 1.049 92 K CA 1.713 58.021 56.287 0.034 0.000 0.931 92 K CB -0.335 32.145 32.500 -0.033 0.000 0.714 92 K HN 0.292 nan 8.250 nan 0.000 0.440 93 Y N -0.505 119.802 120.300 0.013 0.000 2.220 93 Y HA -0.238 4.316 4.550 0.007 0.000 0.291 93 Y C 2.157 178.087 175.900 0.049 0.000 1.129 93 Y CA 1.311 59.417 58.100 0.010 0.000 1.161 93 Y CB -0.146 38.310 38.460 -0.006 0.000 0.997 93 Y HN 0.185 nan 8.280 nan 0.000 0.522 94 W N 1.219 122.520 121.300 0.001 0.000 2.374 94 W HA -0.197 4.469 4.660 0.010 0.000 0.288 94 W C 2.356 178.802 176.519 -0.122 0.000 1.218 94 W CA 1.947 59.253 57.345 -0.065 0.000 1.245 94 W CB -0.103 29.357 29.460 -0.001 0.000 1.126 94 W HN -0.073 nan 8.180 nan 0.000 0.545 95 R N 0.001 120.666 120.500 0.275 0.000 2.073 95 R HA -0.169 4.176 4.340 0.008 0.000 0.229 95 R C 2.476 178.734 176.300 -0.070 0.000 1.120 95 R CA 2.002 58.204 56.100 0.170 0.000 0.967 95 R CB -0.439 29.951 30.300 0.151 0.000 0.862 95 R HN 0.421 nan 8.270 nan 0.000 0.436 96 Q N -0.923 118.790 119.800 -0.144 0.000 2.451 96 Q HA -0.012 4.333 4.340 0.008 0.000 0.206 96 Q C 0.917 176.731 176.000 -0.310 0.000 0.947 96 Q CA 1.430 57.116 55.803 -0.196 0.000 0.937 96 Q CB 0.495 29.135 28.738 -0.162 0.000 1.025 96 Q HN 0.326 nan 8.270 nan 0.000 0.511 97 T N -2.610 111.673 114.554 -0.452 0.000 3.221 97 T HA 0.201 4.556 4.350 0.008 0.000 0.250 97 T C 1.786 176.182 174.700 -0.506 0.000 0.988 97 T CA 0.004 61.808 62.100 -0.492 0.000 1.163 97 T CB -0.069 68.396 68.868 -0.672 0.000 1.098 97 T HN 0.015 nan 8.240 nan 0.000 0.422 98 R N 1.630 121.677 120.500 -0.756 0.000 2.057 98 R HA 0.323 4.668 4.340 0.008 0.000 0.229 98 R C 2.663 178.453 176.300 -0.849 0.000 1.136 98 R CA 1.807 57.309 56.100 -0.997 0.000 0.952 98 R CB -1.151 27.957 30.300 -1.987 0.000 0.848 98 R HN 0.548 nan 8.270 nan 0.000 0.430 99 G N -0.221 108.075 108.800 -0.839 0.000 2.534 99 G HA2 0.037 4.002 3.960 0.008 0.000 0.217 99 G HA3 0.037 4.002 3.960 0.008 0.000 0.217 99 G C 0.557 175.360 174.900 -0.162 0.000 1.128 99 G CA 0.509 45.437 45.100 -0.287 0.000 0.784 99 G HN 0.530 nan 8.290 nan 0.000 0.542 100 A N 0.000 122.691 122.820 -0.214 0.000 2.254 100 A HA 0.000 4.325 4.320 0.008 0.000 0.244 100 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 100 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486