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 2obk_1_D DATA FIRST_RESID 4 DATA SEQUENCE RKPEVIITYC TQCQWLLRAA WLAQELLSTF SDDLGKVSLE PATGGAFRIT DATA SEQUENCE CDGVQIWERK ADGGFPEAKV LKQRVRDQID PERD 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.294 176.300 -0.010 0.000 0.893 4 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 4 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 5 K N 1.318 121.712 120.400 -0.009 0.000 2.258 5 K HA 0.257 4.577 4.320 0.000 0.000 0.264 5 K C -2.317 174.270 176.600 -0.021 0.000 1.007 5 K CA -1.532 54.747 56.287 -0.014 0.000 0.941 5 K CB 0.411 32.906 32.500 -0.009 0.000 0.966 5 K HN 0.034 nan 8.250 nan 0.000 0.480 6 P HA -0.057 nan 4.420 nan 0.000 0.265 6 P C -0.908 176.368 177.300 -0.041 0.000 1.187 6 P CA 0.499 63.572 63.100 -0.044 0.000 0.766 6 P CB 0.483 32.141 31.700 -0.070 0.000 0.820 7 E N 0.766 120.943 120.200 -0.037 0.000 2.207 7 E HA 0.469 4.819 4.350 0.000 0.000 0.270 7 E C -1.023 175.553 176.600 -0.040 0.000 0.927 7 E CA -0.954 55.427 56.400 -0.031 0.000 0.799 7 E CB 1.801 31.488 29.700 -0.021 0.000 1.172 7 E HN 0.080 nan 8.360 nan 0.000 0.404 8 V N 3.928 123.819 119.914 -0.039 0.000 2.443 8 V HA 0.399 4.519 4.120 0.000 0.000 0.293 8 V C -0.451 175.622 176.094 -0.036 0.000 1.021 8 V CA -0.636 61.637 62.300 -0.045 0.000 0.848 8 V CB 1.473 33.261 31.823 -0.059 0.000 0.998 8 V HN 0.592 nan 8.190 nan 0.000 0.424 9 I N 5.768 126.318 120.570 -0.032 0.000 2.441 9 I HA 0.595 4.765 4.170 0.000 0.000 0.295 9 I C -0.895 175.194 176.117 -0.046 0.000 0.994 9 I CA -0.672 60.612 61.300 -0.025 0.000 1.144 9 I CB 1.526 39.519 38.000 -0.010 0.000 1.314 9 I HN 0.549 nan 8.210 nan 0.000 0.445 10 I N 6.796 127.334 120.570 -0.053 0.000 2.390 10 I HA 0.244 4.414 4.170 0.000 0.000 0.283 10 I C -0.394 175.702 176.117 -0.035 0.000 1.016 10 I CA -0.352 60.870 61.300 -0.131 0.000 1.151 10 I CB 1.525 39.407 38.000 -0.196 0.000 1.293 10 I HN 0.475 nan 8.210 nan 0.000 0.458 11 T N 6.106 120.625 114.554 -0.058 0.000 2.749 11 T HA 0.385 4.735 4.350 0.000 0.000 0.295 11 T C -0.640 174.110 174.700 0.083 0.000 0.936 11 T CA -0.152 61.966 62.100 0.029 0.000 1.060 11 T CB 0.175 69.049 68.868 0.011 0.000 0.904 11 T HN 0.450 nan 8.240 nan 0.000 0.500 12 Y N -0.034 120.310 120.300 0.073 0.000 2.512 12 Y HA 0.623 5.173 4.550 0.000 0.000 0.348 12 Y C -0.130 175.957 175.900 0.312 0.000 0.990 12 Y CA -1.814 56.471 58.100 0.308 0.000 1.033 12 Y CB 0.533 39.218 38.460 0.375 0.000 1.259 12 Y HN 0.649 nan 8.280 nan 0.000 0.461 13 C N 5.207 124.744 119.300 0.395 0.000 2.540 13 C HA 0.239 4.699 4.460 0.000 0.000 0.377 13 C C 1.627 176.580 174.990 -0.060 0.000 1.274 13 C CA 0.641 59.669 59.018 0.018 0.000 1.718 13 C CB -1.187 26.474 27.740 -0.133 0.000 2.391 13 C HN 1.098 nan 8.230 nan 0.000 0.565 14 T N 2.580 117.024 114.554 -0.182 0.000 2.708 14 T HA -0.181 4.169 4.350 0.000 0.000 0.266 14 T C 1.646 176.314 174.700 -0.053 0.000 1.037 14 T CA 1.324 63.400 62.100 -0.042 0.000 1.146 14 T CB -0.278 68.538 68.868 -0.086 0.000 0.865 14 T HN 0.784 nan 8.240 nan 0.000 0.435 15 Q N 0.351 120.077 119.800 -0.124 0.000 2.234 15 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 15 Q C 2.498 178.372 176.000 -0.210 0.000 0.980 15 Q CA 1.060 56.785 55.803 -0.129 0.000 0.869 15 Q CB -0.865 27.800 28.738 -0.121 0.000 0.912 15 Q HN 0.662 nan 8.270 nan 0.000 0.436 16 C N 0.918 119.971 119.300 -0.411 0.000 2.511 16 C HA -0.002 4.458 4.460 0.000 0.000 0.277 16 C C 0.585 175.252 174.990 -0.538 0.000 1.451 16 C CA -0.285 58.290 59.018 -0.738 0.000 1.735 16 C CB -0.716 25.906 27.740 -1.863 0.000 1.704 16 C HN 0.477 nan 8.230 nan 0.000 0.571 17 Q N -1.234 118.448 119.800 -0.196 0.000 2.463 17 Q HA -0.193 4.147 4.340 0.000 0.000 0.299 17 Q C -0.334 175.804 176.000 0.229 0.000 1.353 17 Q CA 0.853 56.676 55.803 0.032 0.000 0.828 17 Q CB -1.937 26.818 28.738 0.028 0.000 1.157 17 Q HN 0.865 nan 8.270 nan 0.000 0.436 18 W N -0.069 121.367 121.300 0.227 0.000 3.102 18 W HA 0.251 4.911 4.660 0.000 0.000 0.401 18 W C 1.487 178.118 176.519 0.188 0.000 1.070 18 W CA -0.675 56.800 57.345 0.216 0.000 1.921 18 W CB -0.521 29.160 29.460 0.368 0.000 1.118 18 W HN 0.351 nan 8.180 nan 0.000 0.647 19 L N 0.643 122.018 121.223 0.254 0.000 2.056 19 L HA -0.127 4.213 4.340 0.000 0.000 0.207 19 L C 1.985 178.803 176.870 -0.087 0.000 1.078 19 L CA 1.759 56.467 54.840 -0.220 0.000 0.749 19 L CB -0.836 41.188 42.059 -0.057 0.000 0.901 19 L HN -0.139 nan 8.230 nan 0.000 0.433 20 L N 0.510 121.760 121.223 0.044 0.000 1.990 20 L HA -0.225 4.115 4.340 0.000 0.000 0.213 20 L C 2.951 179.893 176.870 0.119 0.000 1.072 20 L CA 2.482 57.355 54.840 0.056 0.000 0.755 20 L CB -1.080 41.003 42.059 0.040 0.000 0.889 20 L HN 0.514 nan 8.230 nan 0.000 0.432 21 R N -0.864 119.717 120.500 0.135 0.000 2.148 21 R HA -0.023 4.317 4.340 0.000 0.000 0.227 21 R C 1.984 178.471 176.300 0.313 0.000 1.103 21 R CA 1.207 57.461 56.100 0.256 0.000 0.983 21 R CB -0.697 29.599 30.300 -0.008 0.000 0.874 21 R HN 0.255 nan 8.270 nan 0.000 0.451 22 A N 1.513 124.482 122.820 0.247 0.000 1.929 22 A HA 0.126 4.447 4.320 0.000 0.000 0.216 22 A C 2.400 179.971 177.584 -0.021 0.000 1.176 22 A CA 1.226 53.339 52.037 0.127 0.000 0.628 22 A CB -0.423 18.517 19.000 -0.101 0.000 0.816 22 A HN 0.506 nan 8.150 nan 0.000 0.444 23 A N -1.687 121.120 122.820 -0.021 0.000 2.016 23 A HA 0.032 4.352 4.320 0.000 0.000 0.217 23 A C 1.854 179.466 177.584 0.047 0.000 1.162 23 A CA 1.266 53.295 52.037 -0.014 0.000 0.662 23 A CB -0.648 18.345 19.000 -0.012 0.000 0.812 23 A HN 0.863 nan 8.150 nan 0.000 0.450 24 W N 0.735 122.014 121.300 -0.035 0.000 2.413 24 W HA -0.073 4.587 4.660 0.000 0.000 0.315 24 W C 1.523 178.029 176.519 -0.021 0.000 1.186 24 W CA 1.600 58.925 57.345 -0.033 0.000 1.326 24 W CB -0.745 28.687 29.460 -0.048 0.000 1.153 24 W HN 0.185 nan 8.180 nan 0.000 0.489 25 L N 1.134 121.942 121.223 -0.691 0.000 2.127 25 L HA -0.193 4.147 4.340 0.000 0.000 0.211 25 L C 2.742 179.371 176.870 -0.402 0.000 1.089 25 L CA 1.481 55.832 54.840 -0.814 0.000 0.757 25 L CB -1.272 40.473 42.059 -0.524 0.000 0.899 25 L HN 0.170 nan 8.230 nan 0.000 0.434 26 A N -0.424 122.261 122.820 -0.225 0.000 1.858 26 A HA -0.275 4.045 4.320 0.000 0.000 0.216 26 A C 2.213 179.730 177.584 -0.111 0.000 1.190 26 A CA 1.707 53.667 52.037 -0.129 0.000 0.617 26 A CB -0.540 18.413 19.000 -0.078 0.000 0.827 26 A HN 0.453 nan 8.150 nan 0.000 0.443 27 Q N -0.716 119.023 119.800 -0.102 0.000 2.135 27 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 27 Q C 2.040 177.989 176.000 -0.084 0.000 0.981 27 Q CA 1.430 57.198 55.803 -0.057 0.000 0.856 27 Q CB -0.167 28.573 28.738 0.003 0.000 0.902 27 Q HN 0.646 nan 8.270 nan 0.000 0.425 28 E N 0.580 120.668 120.200 -0.188 0.000 2.077 28 E HA -0.176 4.174 4.350 0.000 0.000 0.193 28 E C 2.131 178.666 176.600 -0.108 0.000 0.989 28 E CA 0.904 57.199 56.400 -0.175 0.000 0.800 28 E CB -0.150 29.348 29.700 -0.337 0.000 0.746 28 E HN 0.409 nan 8.360 nan 0.000 0.452 29 L N 0.460 121.638 121.223 -0.076 0.000 2.027 29 L HA -0.164 4.176 4.340 0.000 0.000 0.206 29 L C 2.652 179.588 176.870 0.110 0.000 1.074 29 L CA 0.881 55.773 54.840 0.087 0.000 0.745 29 L CB -0.479 41.618 42.059 0.063 0.000 0.898 29 L HN 0.110 nan 8.230 nan 0.000 0.433 30 L N -0.881 120.362 121.223 0.033 0.000 2.265 30 L HA -0.187 4.153 4.340 0.000 0.000 0.215 30 L C 2.798 179.675 176.870 0.011 0.000 1.117 30 L CA 0.900 55.761 54.840 0.035 0.000 0.782 30 L CB -0.401 41.664 42.059 0.009 0.000 0.914 30 L HN 0.282 nan 8.230 nan 0.000 0.441 31 S N -0.231 115.454 115.700 -0.025 0.000 2.335 31 S HA -0.166 4.304 4.470 0.000 0.000 0.217 31 S C 2.021 176.558 174.600 -0.105 0.000 1.032 31 S CA 1.839 60.008 58.200 -0.051 0.000 0.985 31 S CB -0.239 62.929 63.200 -0.054 0.000 0.896 31 S HN 0.560 nan 8.310 nan 0.000 0.445 32 T N -2.095 112.335 114.554 -0.207 0.000 3.148 32 T HA 0.247 4.597 4.350 0.000 0.000 0.253 32 T C 0.314 174.645 174.700 -0.615 0.000 1.134 32 T CA 0.136 61.980 62.100 -0.427 0.000 1.051 32 T CB -0.367 68.139 68.868 -0.604 0.000 0.959 32 T HN 0.323 nan 8.240 nan 0.000 0.525 33 F N 1.553 121.486 119.950 -0.029 0.000 2.810 33 F HA 0.385 4.912 4.527 0.000 0.000 0.353 33 F C 1.802 177.589 175.800 -0.022 0.000 1.227 33 F CA -1.170 56.816 58.000 -0.025 0.000 1.210 33 F CB 0.205 39.187 39.000 -0.030 0.000 1.039 33 F HN 0.172 nan 8.300 nan 0.000 0.509 34 S N -1.352 114.401 115.700 0.089 0.000 2.419 34 S HA -0.180 4.290 4.470 0.000 0.000 0.235 34 S C 1.247 175.881 174.600 0.057 0.000 1.019 34 S CA 1.744 59.978 58.200 0.056 0.000 0.982 34 S CB -0.097 63.114 63.200 0.017 0.000 0.789 34 S HN 0.262 nan 8.310 nan 0.000 0.490 35 D N 1.195 121.635 120.400 0.067 0.000 2.360 35 D HA 0.147 4.787 4.640 0.000 0.000 0.210 35 D C 0.669 177.005 176.300 0.060 0.000 1.047 35 D CA 0.437 54.468 54.000 0.052 0.000 0.854 35 D CB 0.109 40.934 40.800 0.041 0.000 0.936 35 D HN 0.518 nan 8.370 nan 0.000 0.514 36 D N -0.444 120.009 120.400 0.088 0.000 2.469 36 D HA 0.081 4.721 4.640 0.000 0.000 0.240 36 D C 0.867 177.178 176.300 0.018 0.000 1.087 36 D CA -0.040 53.994 54.000 0.056 0.000 0.876 36 D CB 1.155 41.999 40.800 0.074 0.000 1.160 36 D HN 0.140 nan 8.370 nan 0.000 0.497 37 L N 1.468 122.709 121.223 0.030 0.000 2.331 37 L HA 0.339 4.679 4.340 0.000 0.000 0.278 37 L C 1.791 178.663 176.870 0.003 0.000 1.106 37 L CA -0.313 54.525 54.840 -0.005 0.000 0.824 37 L CB 1.607 43.666 42.059 0.001 0.000 1.142 37 L HN 0.000 nan 8.230 nan 0.000 0.443 38 G N 3.199 111.994 108.800 -0.009 0.000 2.448 38 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 38 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 38 G C 0.345 175.244 174.900 -0.001 0.000 1.135 38 G CA 0.524 45.621 45.100 -0.004 0.000 0.784 38 G HN 0.745 nan 8.290 nan 0.000 0.543 39 K N -2.543 117.854 120.400 -0.005 0.000 2.894 39 K HA 0.389 4.709 4.320 0.000 0.000 0.293 39 K C -2.202 174.392 176.600 -0.009 0.000 1.091 39 K CA -0.933 55.352 56.287 -0.003 0.000 0.865 39 K CB 0.845 33.345 32.500 -0.001 0.000 1.441 39 K HN -0.124 nan 8.250 nan 0.000 0.361 40 V N 1.636 121.545 119.914 -0.008 0.000 2.487 40 V HA 0.469 4.589 4.120 0.000 0.000 0.298 40 V C -0.645 175.443 176.094 -0.009 0.000 1.028 40 V CA -0.567 61.723 62.300 -0.016 0.000 0.860 40 V CB 1.733 33.542 31.823 -0.022 0.000 0.991 40 V HN 0.817 nan 8.190 nan 0.000 0.427 41 S N 5.016 120.711 115.700 -0.007 0.000 2.593 41 S HA 0.748 5.218 4.470 0.000 0.000 0.297 41 S C -0.848 173.766 174.600 0.022 0.000 1.112 41 S CA -0.588 57.618 58.200 0.010 0.000 1.043 41 S CB 1.701 64.909 63.200 0.014 0.000 1.054 41 S HN 0.418 nan 8.310 nan 0.000 0.516 42 L N 2.602 123.859 121.223 0.057 0.000 2.318 42 L HA 0.421 4.762 4.340 0.000 0.000 0.277 42 L C -0.048 176.951 176.870 0.214 0.000 1.008 42 L CA -0.105 54.809 54.840 0.123 0.000 0.846 42 L CB 0.990 43.096 42.059 0.078 0.000 1.220 42 L HN 0.763 nan 8.230 nan 0.000 0.423 43 E N 5.974 126.302 120.200 0.215 0.000 2.102 43 E HA 0.440 4.790 4.350 0.000 0.000 0.263 43 E C -2.517 174.081 176.600 -0.004 0.000 0.894 43 E CA -1.978 54.491 56.400 0.114 0.000 0.746 43 E CB 1.461 31.189 29.700 0.046 0.000 1.129 43 E HN 0.262 nan 8.360 nan 0.000 0.416 44 P HA 0.069 nan 4.420 nan 0.000 0.267 44 P C -1.311 175.813 177.300 -0.292 0.000 1.205 44 P CA 0.096 62.890 63.100 -0.510 0.000 0.765 44 P CB 1.183 32.715 31.700 -0.280 0.000 0.828 45 A N 2.427 125.059 122.820 -0.315 0.000 2.342 45 A HA 0.478 4.798 4.320 0.000 0.000 0.323 45 A C 1.313 178.820 177.584 -0.128 0.000 1.125 45 A CA -0.173 51.780 52.037 -0.139 0.000 0.785 45 A CB 0.543 19.509 19.000 -0.057 0.000 1.221 45 A HN 0.553 nan 8.150 nan 0.000 0.463 46 T N 0.229 114.735 114.554 -0.081 0.000 2.995 46 T HA 0.193 4.543 4.350 0.000 0.000 0.269 46 T C 0.953 175.621 174.700 -0.055 0.000 1.091 46 T CA 1.021 63.080 62.100 -0.069 0.000 1.128 46 T CB -0.319 68.521 68.868 -0.047 0.000 0.891 46 T HN 1.038 nan 8.240 nan 0.000 0.492 47 G N -0.213 108.569 108.800 -0.031 0.000 2.502 47 G HA2 0.505 4.465 3.960 0.000 0.000 0.305 47 G HA3 0.505 4.465 3.960 0.000 0.000 0.305 47 G C 0.441 175.349 174.900 0.013 0.000 1.190 47 G CA -0.634 44.462 45.100 -0.006 0.000 0.933 47 G HN 0.376 nan 8.290 nan 0.000 0.503 48 G N -0.414 108.407 108.800 0.036 0.000 3.197 48 G HA2 0.530 4.490 3.960 0.000 0.000 0.257 48 G HA3 0.530 4.490 3.960 0.000 0.000 0.257 48 G C 0.364 175.456 174.900 0.320 0.000 0.835 48 G CA 0.741 45.894 45.100 0.089 0.000 2.001 48 G HN 0.853 nan 8.290 nan 0.000 0.625 49 A N 0.461 123.485 122.820 0.340 0.000 2.313 49 A HA 0.906 5.226 4.320 0.000 0.000 0.323 49 A C -1.197 176.763 177.584 0.626 0.000 1.133 49 A CA -0.901 51.371 52.037 0.392 0.000 0.847 49 A CB 1.563 20.686 19.000 0.206 0.000 1.308 49 A HN 0.740 nan 8.150 nan 0.000 0.475 50 F N 0.617 120.752 119.950 0.308 0.000 3.596 50 F HA 0.412 4.939 4.527 0.000 0.000 0.407 50 F C -0.378 175.570 175.800 0.246 0.000 1.168 50 F CA -0.148 58.039 58.000 0.311 0.000 1.405 50 F CB 0.844 39.991 39.000 0.246 0.000 2.272 50 F HN 0.769 nan 8.300 nan 0.000 0.758 51 R N 4.648 125.170 120.500 0.036 0.000 2.686 51 R HA 0.878 5.218 4.340 0.000 0.000 0.283 51 R C -2.032 174.258 176.300 -0.016 0.000 0.978 51 R CA -0.741 55.415 56.100 0.092 0.000 0.897 51 R CB 1.979 32.332 30.300 0.087 0.000 1.192 51 R HN 0.399 nan 8.270 nan 0.000 0.457 52 I N 2.695 123.301 120.570 0.059 0.000 2.433 52 I HA 0.427 4.597 4.170 0.000 0.000 0.292 52 I C -0.257 175.882 176.117 0.036 0.000 1.001 52 I CA -0.867 60.437 61.300 0.006 0.000 1.119 52 I CB 2.369 40.369 38.000 0.001 0.000 1.289 52 I HN 0.904 nan 8.210 nan 0.000 0.438 53 T N 1.624 116.179 114.554 0.002 0.000 2.908 53 T HA 0.515 4.865 4.350 0.000 0.000 0.290 53 T C -0.882 173.807 174.700 -0.018 0.000 1.034 53 T CA -0.779 61.321 62.100 0.000 0.000 1.010 53 T CB 1.836 70.702 68.868 -0.004 0.000 1.068 53 T HN 0.662 nan 8.240 nan 0.000 0.481 54 C N 3.118 122.405 119.300 -0.023 0.000 2.316 54 C HA 0.544 5.004 4.460 0.000 0.000 0.324 54 C C -0.354 174.614 174.990 -0.035 0.000 1.226 54 C CA -0.164 58.828 59.018 -0.042 0.000 1.450 54 C CB -1.408 26.296 27.740 -0.061 0.000 2.123 54 C HN 1.047 nan 8.230 nan 0.000 0.454 55 D N 4.393 124.773 120.400 -0.033 0.000 2.735 55 D HA -0.148 4.492 4.640 0.000 0.000 0.235 55 D C 1.262 177.550 176.300 -0.020 0.000 1.175 55 D CA 2.221 56.205 54.000 -0.027 0.000 0.683 55 D CB -1.035 39.747 40.800 -0.030 0.000 1.008 55 D HN 1.575 nan 8.370 nan 0.000 0.416 56 G N -1.872 106.918 108.800 -0.016 0.000 2.353 56 G HA2 -0.381 3.579 3.960 0.000 0.000 0.258 56 G HA3 -0.381 3.579 3.960 0.000 0.000 0.258 56 G C 0.523 175.417 174.900 -0.011 0.000 1.013 56 G CA 0.347 45.440 45.100 -0.012 0.000 0.622 56 G HN 0.754 nan 8.290 nan 0.000 0.535 57 V N 2.506 122.412 119.914 -0.013 0.000 2.387 57 V HA 0.368 4.488 4.120 0.000 0.000 0.260 57 V C 0.887 176.979 176.094 -0.003 0.000 1.054 57 V CA 0.135 62.429 62.300 -0.010 0.000 0.967 57 V CB 1.264 33.078 31.823 -0.015 0.000 1.036 57 V HN 0.580 nan 8.190 nan 0.000 0.481 58 Q N 4.438 124.239 119.800 0.001 0.000 2.286 58 Q HA 0.110 4.450 4.340 0.000 0.000 0.290 58 Q C 0.704 176.721 176.000 0.027 0.000 1.049 58 Q CA 0.309 56.120 55.803 0.014 0.000 0.923 58 Q CB 0.547 29.286 28.738 0.002 0.000 1.183 58 Q HN 0.899 nan 8.270 nan 0.000 0.383 59 I N 1.358 121.969 120.570 0.069 0.000 4.240 59 I HA 0.450 4.620 4.170 0.000 0.000 0.331 59 I C -0.368 175.896 176.117 0.244 0.000 1.381 59 I CA -0.642 60.724 61.300 0.110 0.000 1.136 59 I CB 0.504 38.560 38.000 0.095 0.000 1.137 59 I HN 0.492 nan 8.210 nan 0.000 0.411 60 W N 2.774 124.069 121.300 -0.009 0.000 3.818 60 W HA 0.476 5.136 4.660 0.000 0.000 0.283 60 W C -2.184 174.342 176.519 0.013 0.000 1.265 60 W CA -0.540 56.812 57.345 0.011 0.000 1.226 60 W CB 1.965 31.447 29.460 0.037 0.000 1.281 60 W HN 0.060 nan 8.180 nan 0.000 0.539 61 E N 4.589 124.555 120.200 -0.391 0.000 2.274 61 E HA 0.307 4.657 4.350 0.000 0.000 0.269 61 E C 0.705 177.147 176.600 -0.264 0.000 0.891 61 E CA -0.429 55.886 56.400 -0.141 0.000 0.784 61 E CB 1.723 31.341 29.700 -0.137 0.000 1.225 61 E HN 0.507 nan 8.360 nan 0.000 0.412 62 R N 4.137 124.666 120.500 0.048 0.000 2.143 62 R HA -0.282 4.059 4.340 0.000 0.000 0.239 62 R C 1.695 177.903 176.300 -0.154 0.000 1.126 62 R CA 2.623 58.699 56.100 -0.041 0.000 0.927 62 R CB -0.104 30.136 30.300 -0.101 0.000 0.860 62 R HN 0.600 nan 8.270 nan 0.000 0.433 63 K N -0.507 119.831 120.400 -0.103 0.000 2.002 63 K HA -0.155 4.165 4.320 0.000 0.000 0.209 63 K C 2.012 178.525 176.600 -0.146 0.000 1.048 63 K CA 1.625 57.854 56.287 -0.097 0.000 0.930 63 K CB -0.295 32.177 32.500 -0.047 0.000 0.714 63 K HN 0.322 nan 8.250 nan 0.000 0.438 64 A N 1.775 124.486 122.820 -0.181 0.000 1.851 64 A HA -0.195 4.125 4.320 0.000 0.000 0.216 64 A C 1.608 179.007 177.584 -0.309 0.000 1.195 64 A CA 2.094 54.003 52.037 -0.215 0.000 0.622 64 A CB -0.758 18.113 19.000 -0.215 0.000 0.831 64 A HN 0.508 nan 8.150 nan 0.000 0.444 65 D N -0.973 119.100 120.400 -0.544 0.000 2.352 65 D HA 0.229 4.870 4.640 0.000 0.000 0.232 65 D C 1.196 177.232 176.300 -0.441 0.000 1.055 65 D CA 1.017 54.563 54.000 -0.757 0.000 0.891 65 D CB -0.098 39.594 40.800 -1.847 0.000 0.897 65 D HN 0.712 nan 8.370 nan 0.000 0.529 66 G N 0.192 108.847 108.800 -0.242 0.000 2.143 66 G HA2 -0.176 3.784 3.960 0.000 0.000 0.249 66 G HA3 -0.176 3.784 3.960 0.000 0.000 0.249 66 G C 0.758 175.642 174.900 -0.026 0.000 0.981 66 G CA 0.189 45.234 45.100 -0.092 0.000 0.665 66 G HN 0.786 nan 8.290 nan 0.000 0.528 67 G N -1.377 107.394 108.800 -0.048 0.000 2.061 67 G HA2 0.435 4.395 3.960 0.000 0.000 0.059 67 G HA3 0.435 4.395 3.960 0.000 0.000 0.059 67 G C -0.579 174.150 174.900 -0.286 0.000 1.013 67 G CA -0.029 44.950 45.100 -0.203 0.000 1.185 67 G HN 0.939 nan 8.290 nan 0.000 0.410 68 F N 3.027 123.062 119.950 0.142 0.000 2.538 68 F HA 0.731 5.258 4.527 0.000 0.000 0.325 68 F C -1.773 173.893 175.800 -0.223 0.000 1.066 68 F CA -1.689 56.247 58.000 -0.107 0.000 0.946 68 F CB 2.283 41.041 39.000 -0.403 0.000 1.199 68 F HN 0.306 nan 8.300 nan 0.000 0.473 69 P HA 0.288 nan 4.420 nan 0.000 0.281 69 P C -1.451 175.673 177.300 -0.294 0.000 1.264 69 P CA -0.607 61.918 63.100 -0.960 0.000 0.824 69 P CB 1.314 31.969 31.700 -1.742 0.000 1.092 70 E N 0.006 120.109 120.200 -0.161 0.000 2.277 70 E HA 0.383 4.733 4.350 0.000 0.000 0.274 70 E C 1.102 177.671 176.600 -0.052 0.000 1.022 70 E CA -0.752 55.655 56.400 0.011 0.000 0.853 70 E CB 0.935 30.663 29.700 0.047 0.000 1.086 70 E HN 0.389 nan 8.360 nan 0.000 0.397 71 A N 3.372 126.201 122.820 0.015 0.000 1.948 71 A HA -0.282 4.038 4.320 0.000 0.000 0.220 71 A C 2.034 179.590 177.584 -0.046 0.000 1.177 71 A CA 1.924 53.897 52.037 -0.106 0.000 0.636 71 A CB -0.409 18.581 19.000 -0.017 0.000 0.815 71 A HN 0.700 nan 8.150 nan 0.000 0.449 72 K N -0.333 120.073 120.400 0.011 0.000 2.044 72 K HA -0.152 4.168 4.320 0.000 0.000 0.210 72 K C 1.842 178.459 176.600 0.029 0.000 1.049 72 K CA 1.985 58.285 56.287 0.022 0.000 0.927 72 K CB -0.323 32.199 32.500 0.037 0.000 0.713 72 K HN 0.287 nan 8.250 nan 0.000 0.443 73 V N 1.431 121.361 119.914 0.025 0.000 2.270 73 V HA -0.240 3.880 4.120 0.000 0.000 0.245 73 V C 2.327 178.450 176.094 0.048 0.000 1.043 73 V CA 1.495 63.829 62.300 0.057 0.000 1.014 73 V CB -0.576 31.303 31.823 0.093 0.000 0.645 73 V HN 0.341 nan 8.190 nan 0.000 0.447 74 L N 0.540 121.742 121.223 -0.035 0.000 1.989 74 L HA -0.208 4.132 4.340 0.000 0.000 0.211 74 L C 2.455 179.350 176.870 0.043 0.000 1.071 74 L CA 2.031 56.848 54.840 -0.040 0.000 0.749 74 L CB -0.890 41.070 42.059 -0.165 0.000 0.890 74 L HN 0.243 nan 8.230 nan 0.000 0.431 75 K N -0.948 119.495 120.400 0.073 0.000 2.089 75 K HA -0.265 4.055 4.320 0.000 0.000 0.210 75 K C 2.109 178.868 176.600 0.266 0.000 1.048 75 K CA 2.122 58.557 56.287 0.247 0.000 0.926 75 K CB -0.301 32.268 32.500 0.116 0.000 0.714 75 K HN 0.551 nan 8.250 nan 0.000 0.448 76 Q N 0.322 120.209 119.800 0.145 0.000 1.993 76 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 76 Q C 2.235 178.288 176.000 0.090 0.000 0.984 76 Q CA 1.403 57.279 55.803 0.121 0.000 0.837 76 Q CB -0.094 28.698 28.738 0.089 0.000 0.902 76 Q HN 0.286 nan 8.270 nan 0.000 0.423 77 R N -0.080 120.468 120.500 0.079 0.000 2.105 77 R HA -0.127 4.213 4.340 0.000 0.000 0.239 77 R C 2.271 178.570 176.300 -0.001 0.000 1.135 77 R CA 1.348 57.482 56.100 0.058 0.000 0.967 77 R CB -0.389 29.972 30.300 0.102 0.000 0.861 77 R HN 0.137 nan 8.270 nan 0.000 0.442 78 V N 0.932 120.822 119.914 -0.041 0.000 2.453 78 V HA -0.206 3.914 4.120 0.000 0.000 0.247 78 V C 2.489 178.415 176.094 -0.280 0.000 1.048 78 V CA 1.605 63.790 62.300 -0.192 0.000 1.049 78 V CB -0.581 31.059 31.823 -0.305 0.000 0.672 78 V HN 0.315 nan 8.190 nan 0.000 0.457 79 R N 0.311 120.724 120.500 -0.144 0.000 2.081 79 R HA -0.198 4.142 4.340 0.000 0.000 0.235 79 R C 1.973 178.251 176.300 -0.036 0.000 1.131 79 R CA 2.119 58.191 56.100 -0.045 0.000 0.960 79 R CB -0.337 30.080 30.300 0.195 0.000 0.856 79 R HN 0.454 nan 8.270 nan 0.000 0.436 80 D N 0.056 120.449 120.400 -0.012 0.000 2.178 80 D HA -0.167 4.473 4.640 0.000 0.000 0.202 80 D C 1.822 178.103 176.300 -0.032 0.000 0.974 80 D CA 1.065 55.061 54.000 -0.007 0.000 0.841 80 D CB -0.110 40.695 40.800 0.008 0.000 0.953 80 D HN 0.270 nan 8.370 nan 0.000 0.478 81 Q N 0.101 119.866 119.800 -0.059 0.000 2.230 81 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 81 Q C 1.911 177.861 176.000 -0.083 0.000 0.963 81 Q CA 0.965 56.727 55.803 -0.068 0.000 0.866 81 Q CB 0.188 28.878 28.738 -0.080 0.000 0.931 81 Q HN 0.548 nan 8.270 nan 0.000 0.452 82 I N -4.902 115.599 120.570 -0.116 0.000 3.623 82 I HA 0.354 4.524 4.170 0.000 0.000 0.253 82 I C 0.112 176.191 176.117 -0.064 0.000 1.144 82 I CA -0.203 61.033 61.300 -0.106 0.000 1.461 82 I CB 0.188 38.087 38.000 -0.170 0.000 1.575 82 I HN -0.217 nan 8.210 nan 0.000 0.445 83 D N 3.377 123.743 120.400 -0.056 0.000 2.485 83 D HA 0.300 4.940 4.640 0.000 0.000 0.256 83 D C -1.659 174.656 176.300 0.024 0.000 1.141 83 D CA -2.532 51.471 54.000 0.005 0.000 0.942 83 D CB 1.090 41.921 40.800 0.052 0.000 1.003 83 D HN 0.140 nan 8.370 nan 0.000 0.507 84 P HA -0.142 nan 4.420 nan 0.000 0.219 84 P C -0.191 177.127 177.300 0.031 0.000 1.146 84 P CA 0.746 63.857 63.100 0.019 0.000 0.808 84 P CB 0.438 32.144 31.700 0.009 0.000 0.779 85 E N 0.666 120.885 120.200 0.032 0.000 2.069 85 E HA 0.316 4.666 4.350 0.000 0.000 0.254 85 E C 0.178 176.805 176.600 0.044 0.000 1.088 85 E CA -0.018 56.401 56.400 0.033 0.000 1.017 85 E CB 0.154 29.868 29.700 0.024 0.000 1.226 85 E HN 0.201 nan 8.360 nan 0.000 0.458 86 R N 0.976 121.509 120.500 0.054 0.000 2.752 86 R HA 0.465 4.805 4.340 0.000 0.000 0.271 86 R C -0.890 175.439 176.300 0.048 0.000 1.026 86 R CA -0.867 55.270 56.100 0.061 0.000 0.901 86 R CB 1.956 32.322 30.300 0.109 0.000 1.243 86 R HN 0.238 nan 8.270 nan 0.000 0.463 87 D N 0.000 120.418 120.400 0.030 0.000 6.856 87 D HA 0.000 4.640 4.640 0.000 0.000 0.175 87 D CA 0.000 54.010 54.000 0.017 0.000 0.868 87 D CB 0.000 40.805 40.800 0.009 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683