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 3jra_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.006 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 D N 1.771 122.167 120.400 -0.007 0.000 2.440 9 D HA 0.589 5.239 4.640 0.017 0.000 0.239 9 D C 0.980 177.273 176.300 -0.012 0.000 1.084 9 D CA 0.172 54.167 54.000 -0.008 0.000 0.843 9 D CB 2.175 42.971 40.800 -0.007 0.000 1.097 9 D HN 0.311 nan 8.370 nan 0.000 0.531 10 V N 2.330 122.235 119.914 -0.015 0.000 2.825 10 V HA 0.346 4.476 4.120 0.017 0.000 0.246 10 V C 0.527 176.606 176.094 -0.025 0.000 1.068 10 V CA 0.494 62.782 62.300 -0.020 0.000 1.088 10 V CB -0.262 31.547 31.823 -0.023 0.000 0.733 10 V HN 0.369 nan 8.190 nan 0.000 0.468 11 L N 3.434 124.642 121.223 -0.024 0.000 2.270 11 L HA 0.599 4.949 4.340 0.017 0.000 0.286 11 L C 0.048 176.904 176.870 -0.023 0.000 1.059 11 L CA 0.469 55.292 54.840 -0.027 0.000 0.839 11 L CB 0.899 42.941 42.059 -0.029 0.000 1.221 11 L HN 0.643 nan 8.230 nan 0.000 0.431 12 T N 0.559 115.100 114.554 -0.023 0.000 2.843 12 T HA 0.750 5.110 4.350 0.017 0.000 0.302 12 T C -0.633 174.056 174.700 -0.020 0.000 1.232 12 T CA -0.789 61.300 62.100 -0.019 0.000 1.009 12 T CB 2.093 70.952 68.868 -0.015 0.000 1.254 12 T HN 0.199 nan 8.240 nan 0.000 0.504 13 V N -0.992 118.912 119.914 -0.017 0.000 2.789 13 V HA 0.827 4.957 4.120 0.017 0.000 0.311 13 V C -0.150 175.936 176.094 -0.014 0.000 1.073 13 V CA -0.964 61.326 62.300 -0.017 0.000 0.921 13 V CB 1.604 33.416 31.823 -0.020 0.000 1.009 13 V HN 1.106 nan 8.190 nan 0.000 0.426 14 S N 2.920 118.613 115.700 -0.013 0.000 2.564 14 S HA 0.637 5.117 4.470 0.017 0.000 0.278 14 S C 0.377 174.972 174.600 -0.009 0.000 1.333 14 S CA 0.102 58.296 58.200 -0.010 0.000 1.048 14 S CB 0.878 64.072 63.200 -0.009 0.000 0.900 14 S HN 1.421 nan 8.310 nan 0.000 0.505 15 T N -1.221 113.328 114.554 -0.007 0.000 2.912 15 T HA 0.630 4.990 4.350 0.017 0.000 0.299 15 T C -0.749 173.948 174.700 -0.005 0.000 1.052 15 T CA -0.762 61.334 62.100 -0.007 0.000 0.996 15 T CB 0.938 69.802 68.868 -0.006 0.000 1.070 15 T HN 0.287 nan 8.240 nan 0.000 0.465 16 V N 3.950 123.861 119.914 -0.005 0.000 2.532 16 V HA 0.614 4.744 4.120 0.017 0.000 0.295 16 V C 0.101 176.194 176.094 -0.003 0.000 1.041 16 V CA -0.810 61.488 62.300 -0.004 0.000 0.926 16 V CB 1.493 33.313 31.823 -0.004 0.000 0.992 16 V HN 1.119 nan 8.190 nan 0.000 0.457 17 N N 1.840 120.539 118.700 -0.002 0.000 2.592 17 N HA 0.276 5.026 4.740 0.017 0.000 0.292 17 N C 1.059 176.568 175.510 -0.001 0.000 1.260 17 N CA -0.170 52.880 53.050 -0.001 0.000 0.910 17 N CB 0.831 39.317 38.487 -0.001 0.000 1.257 17 N HN 0.437 nan 8.380 nan 0.000 0.569 18 S N -0.531 115.169 115.700 -0.001 0.000 2.380 18 S HA -0.285 4.195 4.470 0.017 0.000 0.229 18 S C 1.115 175.715 174.600 -0.000 0.000 1.043 18 S CA 1.377 59.577 58.200 -0.000 0.000 1.038 18 S CB -0.757 62.443 63.200 0.000 0.000 0.872 18 S HN 0.739 nan 8.310 nan 0.000 0.456 19 Q N 0.779 120.579 119.800 -0.001 0.000 2.253 19 Q HA 0.128 4.478 4.340 0.017 0.000 0.210 19 Q C -0.816 175.184 176.000 -0.001 0.000 0.907 19 Q CA -0.102 55.701 55.803 -0.001 0.000 0.948 19 Q CB -0.080 28.658 28.738 -0.000 0.000 1.033 19 Q HN 0.348 nan 8.270 nan 0.000 0.471 20 D N 1.456 121.856 120.400 -0.001 0.000 2.708 20 D HA -0.178 4.472 4.640 0.017 0.000 0.236 20 D C -0.829 175.470 176.300 -0.002 0.000 1.146 20 D CA 1.093 55.093 54.000 -0.002 0.000 0.662 20 D CB -0.900 39.899 40.800 -0.001 0.000 1.059 20 D HN 0.450 nan 8.370 nan 0.000 0.428 21 Q N -0.241 119.558 119.800 -0.002 0.000 2.347 21 Q HA 0.505 4.855 4.340 0.017 0.000 0.262 21 Q C -0.040 175.959 176.000 -0.002 0.000 0.980 21 Q CA -0.682 55.120 55.803 -0.002 0.000 0.867 21 Q CB 2.191 30.928 28.738 -0.001 0.000 1.242 21 Q HN -0.008 nan 8.270 nan 0.000 0.453 22 V N 2.568 122.481 119.914 -0.003 0.000 2.614 22 V HA 0.388 4.518 4.120 0.017 0.000 0.291 22 V C 0.264 176.356 176.094 -0.004 0.000 1.049 22 V CA 0.243 62.541 62.300 -0.003 0.000 1.038 22 V CB 1.442 33.263 31.823 -0.004 0.000 0.980 22 V HN 0.831 nan 8.190 nan 0.000 0.481 23 T N 3.958 118.509 114.554 -0.004 0.000 3.012 23 T HA 0.422 4.782 4.350 0.017 0.000 0.330 23 T C -1.031 173.666 174.700 -0.005 0.000 1.321 23 T CA -0.653 61.444 62.100 -0.004 0.000 1.067 23 T CB 1.801 70.667 68.868 -0.003 0.000 1.235 23 T HN 0.580 nan 8.240 nan 0.000 0.479 24 Q N 2.418 122.215 119.800 -0.005 0.000 2.259 24 Q HA 0.623 4.973 4.340 0.017 0.000 0.246 24 Q C -0.796 175.200 176.000 -0.007 0.000 0.920 24 Q CA -0.251 55.548 55.803 -0.007 0.000 0.895 24 Q CB 1.139 29.872 28.738 -0.008 0.000 1.220 24 Q HN 0.683 nan 8.270 nan 0.000 0.439 25 K N 3.191 123.586 120.400 -0.008 0.000 2.501 25 K HA 0.553 4.883 4.320 0.017 0.000 0.252 25 K C -2.772 173.822 176.600 -0.010 0.000 0.934 25 K CA -2.158 54.124 56.287 -0.007 0.000 0.797 25 K CB 1.679 34.175 32.500 -0.007 0.000 1.270 25 K HN 0.351 nan 8.250 nan 0.000 0.431 26 P HA -0.028 nan 4.420 nan 0.000 0.268 26 P C 0.518 177.810 177.300 -0.013 0.000 1.205 26 P CA -0.416 62.678 63.100 -0.010 0.000 0.771 26 P CB 0.552 32.248 31.700 -0.006 0.000 0.858 27 L N 5.062 126.275 121.223 -0.017 0.000 2.079 27 L HA -0.210 4.140 4.340 0.017 0.000 0.210 27 L C 2.437 179.295 176.870 -0.020 0.000 1.081 27 L CA 1.849 56.676 54.840 -0.022 0.000 0.752 27 L CB -0.908 41.133 42.059 -0.028 0.000 0.896 27 L HN 0.345 nan 8.230 nan 0.000 0.433 28 R N -1.200 119.292 120.500 -0.015 0.000 2.117 28 R HA -0.209 4.141 4.340 0.017 0.000 0.243 28 R C 1.665 177.962 176.300 -0.005 0.000 1.143 28 R CA 1.900 57.994 56.100 -0.009 0.000 0.968 28 R CB -1.235 29.064 30.300 -0.002 0.000 0.863 28 R HN 0.290 nan 8.270 nan 0.000 0.444 29 D N 0.626 121.024 120.400 -0.004 0.000 2.144 29 D HA -0.086 4.564 4.640 0.017 0.000 0.199 29 D C 1.880 178.178 176.300 -0.003 0.000 0.984 29 D CA 1.662 55.662 54.000 0.000 0.000 0.834 29 D CB -0.105 40.695 40.800 -0.000 0.000 0.955 29 D HN 0.267 nan 8.370 nan 0.000 0.465 30 S N -0.435 115.258 115.700 -0.012 0.000 2.368 30 S HA -0.090 4.390 4.470 0.017 0.000 0.224 30 S C 2.299 176.884 174.600 -0.025 0.000 1.029 30 S CA 0.518 58.706 58.200 -0.019 0.000 0.988 30 S CB -0.194 62.990 63.200 -0.026 0.000 0.838 30 S HN 0.089 nan 8.310 nan 0.000 0.462 31 V N 2.267 122.165 119.914 -0.028 0.000 2.332 31 V HA -0.228 3.901 4.120 0.017 0.000 0.248 31 V C 2.418 178.499 176.094 -0.021 0.000 1.055 31 V CA 1.607 63.885 62.300 -0.036 0.000 1.038 31 V CB -0.608 31.193 31.823 -0.036 0.000 0.651 31 V HN 0.401 nan 8.190 nan 0.000 0.450 32 K N -0.286 120.115 120.400 0.003 0.000 1.987 32 K HA -0.311 4.019 4.320 0.017 0.000 0.216 32 K C 2.352 178.966 176.600 0.024 0.000 1.051 32 K CA 2.343 58.647 56.287 0.028 0.000 0.942 32 K CB -0.384 32.136 32.500 0.035 0.000 0.722 32 K HN 0.533 nan 8.250 nan 0.000 0.444 33 Q N 0.265 120.072 119.800 0.012 0.000 2.062 33 Q HA -0.246 4.104 4.340 0.017 0.000 0.209 33 Q C 2.003 178.000 176.000 -0.006 0.000 0.996 33 Q CA 2.071 57.880 55.803 0.011 0.000 0.859 33 Q CB -0.233 28.506 28.738 0.002 0.000 0.920 33 Q HN 0.380 nan 8.270 nan 0.000 0.415 34 A N 0.692 123.494 122.820 -0.031 0.000 1.915 34 A HA -0.245 4.085 4.320 0.017 0.000 0.220 34 A C 2.063 179.595 177.584 -0.088 0.000 1.198 34 A CA 1.963 53.962 52.037 -0.062 0.000 0.647 34 A CB -0.884 18.063 19.000 -0.087 0.000 0.825 34 A HN 0.475 nan 8.150 nan 0.000 0.456 35 L N -1.285 119.874 121.223 -0.107 0.000 2.007 35 L HA -0.146 4.204 4.340 0.017 0.000 0.205 35 L C 2.547 179.291 176.870 -0.210 0.000 1.073 35 L CA 1.580 56.268 54.840 -0.253 0.000 0.744 35 L CB -0.581 41.361 42.059 -0.195 0.000 0.898 35 L HN 0.305 nan 8.230 nan 0.000 0.435 36 K N 0.200 120.631 120.400 0.052 0.000 2.127 36 K HA -0.308 4.022 4.320 0.017 0.000 0.212 36 K C 1.893 178.562 176.600 0.115 0.000 1.050 36 K CA 2.348 58.742 56.287 0.178 0.000 0.929 36 K CB -0.434 32.138 32.500 0.121 0.000 0.715 36 K HN 0.239 nan 8.250 nan 0.000 0.457 37 N N 0.044 118.769 118.700 0.043 0.000 2.080 37 N HA -0.200 4.550 4.740 0.017 0.000 0.189 37 N C 1.750 177.289 175.510 0.048 0.000 1.036 37 N CA 1.108 54.184 53.050 0.042 0.000 0.846 37 N CB -0.284 38.218 38.487 0.025 0.000 1.015 37 N HN 0.193 nan 8.380 nan 0.000 0.423 38 Y N 0.383 120.579 120.300 -0.173 0.000 2.151 38 Y HA -0.231 4.328 4.550 0.014 0.000 0.284 38 Y C 1.575 177.392 175.900 -0.139 0.000 1.166 38 Y CA 1.660 59.629 58.100 -0.219 0.000 1.163 38 Y CB -0.799 37.428 38.460 -0.387 0.000 0.974 38 Y HN 0.173 nan 8.280 nan 0.000 0.511 39 F N -0.530 119.372 119.950 -0.079 0.000 2.113 39 F HA -0.159 4.375 4.527 0.012 0.000 0.297 39 F C 2.663 178.392 175.800 -0.120 0.000 1.103 39 F CA 0.671 58.571 58.000 -0.166 0.000 1.248 39 F CB -0.863 38.099 39.000 -0.062 0.000 0.999 39 F HN 0.126 nan 8.300 nan 0.000 0.475 40 A N 0.242 123.140 122.820 0.130 0.000 1.859 40 A HA -0.278 4.052 4.320 0.017 0.000 0.217 40 A C 2.196 179.791 177.584 0.019 0.000 1.198 40 A CA 1.834 53.908 52.037 0.062 0.000 0.629 40 A CB -0.925 18.108 19.000 0.055 0.000 0.830 40 A HN 0.339 nan 8.150 nan 0.000 0.446 41 Q N -0.055 119.747 119.800 0.003 0.000 2.062 41 Q HA -0.139 4.211 4.340 0.017 0.000 0.209 41 Q C 0.771 176.749 176.000 -0.038 0.000 0.996 41 Q CA 0.839 56.637 55.803 -0.008 0.000 0.859 41 Q CB -0.852 27.894 28.738 0.014 0.000 0.920 41 Q HN 0.674 nan 8.270 nan 0.000 0.415 42 L N 2.320 123.483 121.223 -0.100 0.000 2.462 42 L HA -0.012 4.338 4.340 0.017 0.000 0.272 42 L C 1.364 178.210 176.870 -0.040 0.000 1.166 42 L CA -0.522 54.260 54.840 -0.096 0.000 0.880 42 L CB 0.156 42.112 42.059 -0.172 0.000 1.142 42 L HN 0.056 nan 8.230 nan 0.000 0.473 43 N N 2.661 121.344 118.700 -0.028 0.000 2.047 43 N HA -0.026 4.724 4.740 0.017 0.000 0.193 43 N C 1.052 176.549 175.510 -0.022 0.000 1.055 43 N CA 1.467 54.506 53.050 -0.018 0.000 0.847 43 N CB 0.011 38.490 38.487 -0.012 0.000 1.038 43 N HN 0.788 nan 8.380 nan 0.000 0.427 44 G N 0.134 108.921 108.800 -0.023 0.000 5.338 44 G HA2 0.120 4.090 3.960 0.017 0.000 0.198 44 G HA3 0.120 4.090 3.960 0.017 0.000 0.198 44 G C -1.204 173.685 174.900 -0.018 0.000 0.708 44 G CA -0.421 44.664 45.100 -0.024 0.000 0.626 44 G HN 0.113 nan 8.290 nan 0.000 0.419 45 Q N 2.289 122.078 119.800 -0.019 0.000 2.377 45 Q HA 0.236 4.586 4.340 0.017 0.000 0.249 45 Q C -0.443 175.558 176.000 0.001 0.000 1.005 45 Q CA -0.785 55.013 55.803 -0.007 0.000 0.912 45 Q CB 1.338 30.072 28.738 -0.007 0.000 1.223 45 Q HN 0.634 nan 8.270 nan 0.000 0.459 46 D N 1.702 122.108 120.400 0.010 0.000 2.629 46 D HA -0.056 4.594 4.640 0.017 0.000 0.228 46 D C -0.075 176.252 176.300 0.045 0.000 1.127 46 D CA 0.069 54.083 54.000 0.022 0.000 0.855 46 D CB 0.669 41.482 40.800 0.021 0.000 1.180 46 D HN 0.090 nan 8.370 nan 0.000 0.484 47 V N 2.661 122.617 119.914 0.069 0.000 2.904 47 V HA 0.103 4.233 4.120 0.017 0.000 0.305 47 V C 0.991 177.150 176.094 0.108 0.000 1.067 47 V CA -0.552 61.819 62.300 0.118 0.000 1.044 47 V CB 1.363 33.300 31.823 0.191 0.000 1.050 47 V HN 0.637 nan 8.190 nan 0.000 0.475 48 N N 1.198 119.971 118.700 0.121 0.000 3.251 48 N HA 0.152 4.902 4.740 0.017 0.000 0.227 48 N C -0.339 175.229 175.510 0.097 0.000 1.084 48 N CA 0.127 53.233 53.050 0.093 0.000 1.167 48 N CB 0.194 38.729 38.487 0.080 0.000 1.548 48 N HN 0.685 nan 8.380 nan 0.000 0.592 49 D N 0.680 121.142 120.400 0.103 0.000 2.456 49 D HA 0.231 4.881 4.640 0.017 0.000 0.287 49 D C 0.606 176.979 176.300 0.122 0.000 1.186 49 D CA -0.161 53.905 54.000 0.109 0.000 0.916 49 D CB 1.249 42.103 40.800 0.090 0.000 1.029 49 D HN -0.013 nan 8.370 nan 0.000 0.498 50 L N 1.220 122.532 121.223 0.150 0.000 2.217 50 L HA -0.029 4.321 4.340 0.017 0.000 0.211 50 L C 1.485 178.419 176.870 0.108 0.000 1.107 50 L CA 1.533 56.454 54.840 0.135 0.000 0.783 50 L CB -0.306 41.869 42.059 0.193 0.000 0.919 50 L HN 0.459 nan 8.230 nan 0.000 0.442 51 Y N 0.354 120.681 120.300 0.045 0.000 2.092 51 Y HA -0.264 4.291 4.550 0.008 0.000 0.282 51 Y C 2.577 178.492 175.900 0.024 0.000 1.126 51 Y CA 1.978 60.097 58.100 0.033 0.000 1.111 51 Y CB -0.139 38.342 38.460 0.034 0.000 0.987 51 Y HN 0.256 nan 8.280 nan 0.000 0.489 52 E N 0.443 120.795 120.200 0.254 0.000 2.333 52 E HA -0.215 4.145 4.350 0.017 0.000 0.200 52 E C 1.802 178.430 176.600 0.047 0.000 1.010 52 E CA 1.152 57.642 56.400 0.151 0.000 0.841 52 E CB -0.551 29.234 29.700 0.141 0.000 0.757 52 E HN 0.567 nan 8.360 nan 0.000 0.508 53 L N -1.200 120.026 121.223 0.005 0.000 2.071 53 L HA -0.022 4.328 4.340 0.017 0.000 0.201 53 L C 2.214 179.019 176.870 -0.109 0.000 1.076 53 L CA 1.017 55.828 54.840 -0.050 0.000 0.755 53 L CB -0.523 41.491 42.059 -0.075 0.000 0.915 53 L HN 0.029 nan 8.230 nan 0.000 0.445 54 V N -0.157 119.662 119.914 -0.158 0.000 2.332 54 V HA -0.294 3.836 4.120 0.017 0.000 0.248 54 V C 2.540 178.509 176.094 -0.208 0.000 1.055 54 V CA 1.780 63.960 62.300 -0.201 0.000 1.038 54 V CB -0.578 31.109 31.823 -0.226 0.000 0.651 54 V HN 0.401 nan 8.190 nan 0.000 0.450 55 L N 0.538 121.610 121.223 -0.252 0.000 1.971 55 L HA -0.203 4.147 4.340 0.017 0.000 0.215 55 L C 2.591 179.427 176.870 -0.057 0.000 1.072 55 L CA 2.500 57.238 54.840 -0.171 0.000 0.758 55 L CB -1.001 40.990 42.059 -0.113 0.000 0.889 55 L HN 0.283 nan 8.230 nan 0.000 0.433 56 A N -1.367 121.459 122.820 0.009 0.000 1.986 56 A HA -0.290 4.040 4.320 0.017 0.000 0.220 56 A C 2.241 179.741 177.584 -0.140 0.000 1.171 56 A CA 2.046 54.107 52.037 0.040 0.000 0.640 56 A CB -0.617 18.454 19.000 0.119 0.000 0.811 56 A HN 0.504 nan 8.150 nan 0.000 0.451 57 E N -1.052 119.070 120.200 -0.131 0.000 2.285 57 E HA 0.011 4.371 4.350 0.017 0.000 0.194 57 E C 1.636 178.142 176.600 -0.156 0.000 0.997 57 E CA 0.953 57.263 56.400 -0.151 0.000 0.845 57 E CB 0.083 29.695 29.700 -0.148 0.000 0.782 57 E HN 0.324 nan 8.360 nan 0.000 0.491 58 V N -0.262 119.563 119.914 -0.149 0.000 2.690 58 V HA -0.015 4.115 4.120 0.017 0.000 0.240 58 V C 1.849 177.864 176.094 -0.132 0.000 1.078 58 V CA 0.896 63.119 62.300 -0.128 0.000 1.102 58 V CB -0.193 31.562 31.823 -0.113 0.000 0.800 58 V HN 0.156 nan 8.190 nan 0.000 0.479 59 E N 0.231 120.353 120.200 -0.130 0.000 2.097 59 E HA -0.321 4.039 4.350 0.017 0.000 0.196 59 E C 2.274 178.733 176.600 -0.236 0.000 1.000 59 E CA 1.865 58.197 56.400 -0.114 0.000 0.804 59 E CB -0.100 29.614 29.700 0.023 0.000 0.740 59 E HN 0.632 nan 8.360 nan 0.000 0.454 60 Q N -0.372 119.167 119.800 -0.435 0.000 2.020 60 Q HA -0.131 4.219 4.340 0.017 0.000 0.202 60 Q C -0.655 175.214 176.000 -0.217 0.000 0.982 60 Q CA 1.618 57.149 55.803 -0.453 0.000 0.838 60 Q CB -0.856 27.556 28.738 -0.543 0.000 0.899 60 Q HN 0.246 nan 8.270 nan 0.000 0.423 61 P HA -0.205 nan 4.420 nan 0.000 0.216 61 P C 1.312 178.565 177.300 -0.079 0.000 1.153 61 P CA 1.048 64.084 63.100 -0.106 0.000 0.858 61 P CB -0.053 31.589 31.700 -0.097 0.000 0.789 62 L N -1.097 120.077 121.223 -0.082 0.000 2.005 62 L HA -0.118 4.232 4.340 0.017 0.000 0.207 62 L C 2.330 179.180 176.870 -0.033 0.000 1.072 62 L CA 1.748 56.556 54.840 -0.053 0.000 0.744 62 L CB -1.387 40.644 42.059 -0.048 0.000 0.895 62 L HN -0.141 nan 8.230 nan 0.000 0.433 63 L N -0.599 120.602 121.223 -0.037 0.000 2.017 63 L HA -0.248 4.102 4.340 0.017 0.000 0.208 63 L C 2.455 179.323 176.870 -0.004 0.000 1.073 63 L CA 1.786 56.623 54.840 -0.004 0.000 0.745 63 L CB -0.971 41.096 42.059 0.014 0.000 0.894 63 L HN 0.463 nan 8.230 nan 0.000 0.432 64 D N 0.115 120.498 120.400 -0.028 0.000 2.126 64 D HA -0.245 4.404 4.640 0.017 0.000 0.190 64 D C 2.212 178.514 176.300 0.004 0.000 1.001 64 D CA 1.710 55.700 54.000 -0.016 0.000 0.841 64 D CB 0.131 40.910 40.800 -0.035 0.000 0.949 64 D HN 0.166 nan 8.370 nan 0.000 0.446 65 M N 0.640 120.240 119.600 -0.000 0.000 2.132 65 M HA -0.118 4.372 4.480 0.017 0.000 0.263 65 M C 2.580 178.916 176.300 0.060 0.000 1.065 65 M CA 0.838 56.150 55.300 0.020 0.000 1.122 65 M CB -1.144 31.453 32.600 -0.006 0.000 1.365 65 M HN 0.125 nan 8.290 nan 0.000 0.411 66 V N -2.179 117.763 119.914 0.047 0.000 2.548 66 V HA -0.101 4.029 4.120 0.017 0.000 0.249 66 V C 1.995 178.150 176.094 0.101 0.000 1.055 66 V CA 1.002 63.355 62.300 0.089 0.000 1.065 66 V CB -0.692 31.161 31.823 0.050 0.000 0.681 66 V HN 0.307 nan 8.190 nan 0.000 0.462 67 M N 0.079 119.716 119.600 0.061 0.000 2.682 67 M HA 0.113 4.603 4.480 0.017 0.000 0.235 67 M C 1.805 178.131 176.300 0.043 0.000 1.114 67 M CA 1.123 56.451 55.300 0.048 0.000 1.053 67 M CB -0.635 31.986 32.600 0.034 0.000 1.599 67 M HN 0.654 nan 8.290 nan 0.000 0.520 68 Q N -1.286 118.551 119.800 0.063 0.000 2.581 68 Q HA -0.034 4.316 4.340 0.017 0.000 0.222 68 Q C 1.860 177.902 176.000 0.071 0.000 0.904 68 Q CA 0.194 56.029 55.803 0.053 0.000 0.923 68 Q CB 0.181 28.951 28.738 0.052 0.000 1.117 68 Q HN 0.379 nan 8.270 nan 0.000 0.618 69 Y N 1.134 121.430 120.300 -0.006 0.000 2.207 69 Y HA -0.169 4.392 4.550 0.018 0.000 0.287 69 Y C 1.980 177.878 175.900 -0.003 0.000 1.156 69 Y CA 1.996 60.093 58.100 -0.005 0.000 1.182 69 Y CB 0.018 38.475 38.460 -0.006 0.000 0.979 69 Y HN 0.219 nan 8.280 nan 0.000 0.521 70 T N -1.732 112.860 114.554 0.064 0.000 3.235 70 T HA 0.094 4.454 4.350 0.017 0.000 0.251 70 T C 0.785 175.463 174.700 -0.035 0.000 1.060 70 T CA -0.010 62.081 62.100 -0.016 0.000 0.949 70 T CB -0.585 68.321 68.868 0.064 0.000 1.020 70 T HN 0.389 nan 8.240 nan 0.000 0.564 71 R N 0.660 121.136 120.500 -0.041 0.000 3.109 71 R HA -0.227 4.123 4.340 0.017 0.000 0.241 71 R C 1.210 177.503 176.300 -0.013 0.000 0.882 71 R CA 0.767 56.849 56.100 -0.031 0.000 0.604 71 R CB -1.718 28.550 30.300 -0.054 0.000 1.040 71 R HN 1.054 nan 8.270 nan 0.000 0.480 72 G N -0.342 108.460 108.800 0.003 0.000 2.199 72 G HA2 -0.372 3.598 3.960 0.017 0.000 0.254 72 G HA3 -0.372 3.598 3.960 0.017 0.000 0.254 72 G C -0.039 174.867 174.900 0.010 0.000 0.982 72 G CA 0.191 45.296 45.100 0.008 0.000 0.632 72 G HN 0.579 nan 8.290 nan 0.000 0.529 73 N N 1.309 120.014 118.700 0.009 0.000 2.421 73 N HA 0.279 5.029 4.740 0.017 0.000 0.260 73 N C 1.595 177.118 175.510 0.022 0.000 1.173 73 N CA 0.314 53.370 53.050 0.011 0.000 0.960 73 N CB 0.349 38.838 38.487 0.004 0.000 1.273 73 N HN 0.634 nan 8.380 nan 0.000 0.497 74 Q N 1.162 120.974 119.800 0.020 0.000 2.079 74 Q HA -0.104 4.246 4.340 0.017 0.000 0.200 74 Q C 1.241 177.256 176.000 0.024 0.000 0.974 74 Q CA 1.653 57.470 55.803 0.024 0.000 0.840 74 Q CB 0.110 28.861 28.738 0.021 0.000 0.898 74 Q HN 0.579 nan 8.270 nan 0.000 0.430 75 T N 0.614 115.180 114.554 0.019 0.000 2.720 75 T HA -0.145 4.215 4.350 0.017 0.000 0.268 75 T C 1.712 176.426 174.700 0.023 0.000 1.037 75 T CA 1.075 63.186 62.100 0.018 0.000 1.144 75 T CB -0.082 68.794 68.868 0.013 0.000 0.864 75 T HN 0.220 nan 8.240 nan 0.000 0.444 76 R N 0.503 121.019 120.500 0.027 0.000 2.093 76 R HA 0.164 4.514 4.340 0.017 0.000 0.224 76 R C 2.854 179.185 176.300 0.051 0.000 1.101 76 R CA 1.000 57.123 56.100 0.038 0.000 0.979 76 R CB -0.478 29.845 30.300 0.039 0.000 0.877 76 R HN 0.376 nan 8.270 nan 0.000 0.441 77 A N 1.607 124.457 122.820 0.051 0.000 1.865 77 A HA -0.187 4.143 4.320 0.017 0.000 0.217 77 A C 2.395 180.003 177.584 0.041 0.000 1.191 77 A CA 1.974 54.044 52.037 0.056 0.000 0.623 77 A CB -0.804 18.226 19.000 0.050 0.000 0.826 77 A HN 0.379 nan 8.150 nan 0.000 0.444 78 A N -0.218 122.622 122.820 0.034 0.000 1.849 78 A HA -0.162 4.168 4.320 0.017 0.000 0.217 78 A C 2.108 179.707 177.584 0.025 0.000 1.202 78 A CA 1.808 53.861 52.037 0.027 0.000 0.629 78 A CB -0.857 18.157 19.000 0.024 0.000 0.834 78 A HN 0.443 nan 8.150 nan 0.000 0.447 79 L N -1.299 119.939 121.223 0.026 0.000 2.054 79 L HA -0.281 4.069 4.340 0.017 0.000 0.220 79 L C 2.731 179.615 176.870 0.023 0.000 1.081 79 L CA 2.722 57.577 54.840 0.024 0.000 0.780 79 L CB -0.948 41.127 42.059 0.027 0.000 0.893 79 L HN 0.639 nan 8.230 nan 0.000 0.438 80 M N -1.675 117.944 119.600 0.030 0.000 2.296 80 M HA -0.200 4.290 4.480 0.017 0.000 0.265 80 M C 2.064 178.368 176.300 0.007 0.000 1.064 80 M CA 1.449 56.763 55.300 0.024 0.000 1.109 80 M CB 0.165 32.790 32.600 0.042 0.000 1.396 80 M HN 0.199 nan 8.290 nan 0.000 0.430 81 M N -1.799 117.808 119.600 0.011 0.000 2.486 81 M HA 0.217 4.707 4.480 0.017 0.000 0.264 81 M C 1.260 177.565 176.300 0.009 0.000 1.125 81 M CA 0.893 56.196 55.300 0.006 0.000 1.144 81 M CB 0.606 33.214 32.600 0.012 0.000 1.353 81 M HN 0.476 nan 8.290 nan 0.000 0.466 82 G N 2.079 110.886 108.800 0.013 0.000 2.144 82 G HA2 -0.147 3.823 3.960 0.017 0.000 0.218 82 G HA3 -0.147 3.823 3.960 0.017 0.000 0.218 82 G C -0.004 174.905 174.900 0.015 0.000 0.988 82 G CA 0.052 45.159 45.100 0.013 0.000 0.659 82 G HN 0.461 nan 8.290 nan 0.000 0.522 83 I N -0.820 119.760 120.570 0.018 0.000 2.441 83 I HA 0.570 4.750 4.170 0.017 0.000 0.295 83 I C 0.038 176.166 176.117 0.018 0.000 0.994 83 I CA -1.589 59.722 61.300 0.019 0.000 1.144 83 I CB 1.335 39.349 38.000 0.024 0.000 1.314 83 I HN 0.094 nan 8.210 nan 0.000 0.445 84 N N 5.807 124.517 118.700 0.016 0.000 2.292 84 N HA -0.113 4.637 4.740 0.017 0.000 0.258 84 N C 0.924 176.443 175.510 0.015 0.000 1.261 84 N CA 0.452 53.511 53.050 0.014 0.000 0.845 84 N CB 0.933 39.427 38.487 0.011 0.000 1.064 84 N HN 0.850 nan 8.380 nan 0.000 0.471 85 R N 3.216 123.725 120.500 0.015 0.000 2.133 85 R HA -0.197 4.153 4.340 0.017 0.000 0.245 85 R C 1.970 178.278 176.300 0.015 0.000 1.137 85 R CA 2.365 58.475 56.100 0.016 0.000 0.947 85 R CB -0.947 29.362 30.300 0.014 0.000 0.865 85 R HN 0.822 nan 8.270 nan 0.000 0.437 86 G N -0.763 108.044 108.800 0.011 0.000 2.505 86 G HA2 -0.326 3.644 3.960 0.017 0.000 0.220 86 G HA3 -0.326 3.644 3.960 0.017 0.000 0.220 86 G C 1.354 176.259 174.900 0.009 0.000 1.145 86 G CA 1.528 46.633 45.100 0.008 0.000 0.761 86 G HN 0.399 nan 8.290 nan 0.000 0.571 87 T N 1.045 115.606 114.554 0.011 0.000 2.652 87 T HA -0.175 4.184 4.350 0.017 0.000 0.267 87 T C 2.244 176.955 174.700 0.019 0.000 1.039 87 T CA 1.383 63.491 62.100 0.013 0.000 1.153 87 T CB -0.368 68.510 68.868 0.018 0.000 0.863 87 T HN 0.205 nan 8.240 nan 0.000 0.428 88 L N 1.672 122.909 121.223 0.024 0.000 2.129 88 L HA -0.142 4.208 4.340 0.017 0.000 0.212 88 L C 2.254 179.143 176.870 0.031 0.000 1.087 88 L CA 1.719 56.579 54.840 0.033 0.000 0.757 88 L CB -0.519 41.559 42.059 0.032 0.000 0.896 88 L HN 0.160 nan 8.230 nan 0.000 0.434 89 R N -0.655 119.857 120.500 0.020 0.000 2.062 89 R HA -0.099 4.251 4.340 0.017 0.000 0.229 89 R C 2.312 178.615 176.300 0.005 0.000 1.128 89 R CA 1.036 57.145 56.100 0.015 0.000 0.960 89 R CB -0.601 29.704 30.300 0.009 0.000 0.855 89 R HN 0.265 nan 8.270 nan 0.000 0.432 90 K N 1.689 122.088 120.400 -0.003 0.000 2.074 90 K HA -0.169 4.161 4.320 0.017 0.000 0.209 90 K C 1.849 178.422 176.600 -0.045 0.000 1.048 90 K CA 1.589 57.863 56.287 -0.023 0.000 0.926 90 K CB 0.026 32.515 32.500 -0.019 0.000 0.713 90 K HN 0.182 nan 8.250 nan 0.000 0.444 91 K N 0.365 120.755 120.400 -0.016 0.000 2.057 91 K HA -0.086 4.244 4.320 0.017 0.000 0.206 91 K C 2.388 179.007 176.600 0.031 0.000 1.050 91 K CA 0.950 57.231 56.287 -0.009 0.000 0.935 91 K CB -0.198 32.361 32.500 0.099 0.000 0.715 91 K HN 0.098 nan 8.250 nan 0.000 0.439 92 L N 1.329 122.593 121.223 0.068 0.000 1.989 92 L HA -0.233 4.117 4.340 0.017 0.000 0.211 92 L C 2.629 179.524 176.870 0.042 0.000 1.071 92 L CA 1.397 56.291 54.840 0.091 0.000 0.749 92 L CB -0.525 41.570 42.059 0.060 0.000 0.890 92 L HN 0.100 nan 8.230 nan 0.000 0.431 93 K N 0.612 121.010 120.400 -0.004 0.000 2.089 93 K HA -0.264 4.066 4.320 0.017 0.000 0.210 93 K C 2.209 178.761 176.600 -0.080 0.000 1.048 93 K CA 1.643 57.912 56.287 -0.029 0.000 0.926 93 K CB -0.216 32.264 32.500 -0.033 0.000 0.714 93 K HN -0.026 nan 8.250 nan 0.000 0.448 94 K N -0.498 119.793 120.400 -0.181 0.000 2.211 94 K HA -0.156 4.174 4.320 0.017 0.000 0.204 94 K C 0.816 177.116 176.600 -0.499 0.000 1.047 94 K CA 1.441 57.499 56.287 -0.382 0.000 0.935 94 K CB 0.021 32.182 32.500 -0.565 0.000 0.728 94 K HN 0.350 nan 8.250 nan 0.000 0.452 95 Y N -0.705 119.595 120.300 -0.001 0.000 2.481 95 Y HA 0.275 4.833 4.550 0.014 0.000 0.247 95 Y C 0.921 176.819 175.900 -0.003 0.000 1.151 95 Y CA -0.035 58.062 58.100 -0.004 0.000 1.238 95 Y CB 0.534 38.989 38.460 -0.007 0.000 1.179 95 Y HN 0.159 nan 8.280 nan 0.000 0.524 96 G N 1.383 110.234 108.800 0.086 0.000 2.350 96 G HA2 -0.309 3.661 3.960 0.017 0.000 0.298 96 G HA3 -0.309 3.661 3.960 0.017 0.000 0.298 96 G C 0.575 175.518 174.900 0.071 0.000 1.037 96 G CA 0.624 45.758 45.100 0.058 0.000 1.074 96 G HN 0.443 nan 8.290 nan 0.000 0.511 97 M N -0.111 119.540 119.600 0.084 0.000 2.382 97 M HA 0.078 4.568 4.480 0.017 0.000 0.247 97 M C 1.611 177.937 176.300 0.044 0.000 1.104 97 M CA -0.004 55.337 55.300 0.068 0.000 1.030 97 M CB -0.103 32.550 32.600 0.087 0.000 1.424 97 M HN 0.625 nan 8.290 nan 0.000 0.486 98 N N 0.000 118.722 118.700 0.037 0.000 1.763 98 N HA 0.000 4.750 4.740 0.017 0.000 0.220 98 N CA 0.000 53.065 53.050 0.025 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667