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 2oka_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKPEIVITYC TQCQWLLRAA WLAQELLSTF ADDLGKVCLE PGTGGVFRIT DATA SEQUENCE CDGVQVWERK ADGGFPEAKA LKQRVRDRID PQRD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.578 177.584 -0.010 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 5 K N 0.686 121.079 120.400 -0.010 0.000 2.098 5 K HA 0.546 4.897 4.320 0.051 0.000 0.257 5 K C -2.552 174.034 176.600 -0.024 0.000 0.999 5 K CA -1.649 54.628 56.287 -0.016 0.000 0.924 5 K CB 0.388 32.882 32.500 -0.010 0.000 1.028 5 K HN 0.427 nan 8.250 nan 0.000 0.466 6 P HA -0.095 nan 4.420 nan 0.000 0.264 6 P C -1.099 176.175 177.300 -0.043 0.000 1.183 6 P CA 0.331 63.402 63.100 -0.049 0.000 0.763 6 P CB 0.427 32.079 31.700 -0.079 0.000 0.807 7 E N 3.547 123.726 120.200 -0.036 0.000 2.151 7 E HA 0.325 4.705 4.350 0.051 0.000 0.275 7 E C -0.844 175.736 176.600 -0.033 0.000 0.936 7 E CA -0.617 55.766 56.400 -0.028 0.000 0.777 7 E CB 0.615 30.304 29.700 -0.018 0.000 1.108 7 E HN 0.240 nan 8.360 nan 0.000 0.401 8 I N 4.699 125.250 120.570 -0.031 0.000 2.359 8 I HA 0.292 4.493 4.170 0.051 0.000 0.294 8 I C -0.408 175.696 176.117 -0.022 0.000 0.987 8 I CA -0.804 60.476 61.300 -0.034 0.000 1.225 8 I CB 1.459 39.434 38.000 -0.041 0.000 1.366 8 I HN 0.370 nan 8.210 nan 0.000 0.466 9 V N 7.601 127.502 119.914 -0.022 0.000 2.487 9 V HA 0.466 4.617 4.120 0.051 0.000 0.298 9 V C -0.028 176.048 176.094 -0.029 0.000 1.028 9 V CA -0.509 61.783 62.300 -0.013 0.000 0.860 9 V CB 2.376 34.194 31.823 -0.008 0.000 0.991 9 V HN 0.438 nan 8.190 nan 0.000 0.427 10 I N 3.926 124.483 120.570 -0.022 0.000 2.359 10 I HA 0.341 4.542 4.170 0.051 0.000 0.284 10 I C 0.068 176.192 176.117 0.013 0.000 1.018 10 I CA -0.068 61.187 61.300 -0.075 0.000 1.173 10 I CB 1.733 39.679 38.000 -0.090 0.000 1.326 10 I HN 0.522 nan 8.210 nan 0.000 0.462 11 T N 6.205 120.731 114.554 -0.048 0.000 2.733 11 T HA 0.442 4.823 4.350 0.051 0.000 0.294 11 T C -0.703 174.035 174.700 0.062 0.000 0.956 11 T CA -0.284 61.818 62.100 0.004 0.000 0.987 11 T CB 0.245 69.106 68.868 -0.012 0.000 0.920 11 T HN 0.407 nan 8.240 nan 0.000 0.470 12 Y N 0.047 120.409 120.300 0.103 0.000 2.499 12 Y HA 0.657 5.236 4.550 0.048 0.000 0.347 12 Y C -0.025 176.078 175.900 0.339 0.000 0.987 12 Y CA -2.139 56.179 58.100 0.365 0.000 1.044 12 Y CB 0.312 39.051 38.460 0.465 0.000 1.245 12 Y HN 0.626 nan 8.280 nan 0.000 0.461 13 C N 4.473 124.056 119.300 0.471 0.000 2.624 13 C HA 0.244 4.735 4.460 0.051 0.000 0.397 13 C C 1.757 176.770 174.990 0.038 0.000 1.331 13 C CA 0.743 59.796 59.018 0.057 0.000 1.716 13 C CB -1.125 26.498 27.740 -0.194 0.000 2.452 13 C HN 1.112 nan 8.230 nan 0.000 0.586 14 T N 2.483 116.994 114.554 -0.071 0.000 2.812 14 T HA -0.141 4.240 4.350 0.051 0.000 0.264 14 T C 1.522 176.220 174.700 -0.004 0.000 1.042 14 T CA 1.262 63.397 62.100 0.058 0.000 1.140 14 T CB -0.232 68.635 68.868 -0.002 0.000 0.870 14 T HN 0.803 nan 8.240 nan 0.000 0.445 15 Q N 0.473 120.220 119.800 -0.089 0.000 2.226 15 Q HA 0.001 4.371 4.340 0.051 0.000 0.204 15 Q C 2.554 178.443 176.000 -0.185 0.000 0.975 15 Q CA 1.063 56.802 55.803 -0.107 0.000 0.866 15 Q CB -0.978 27.697 28.738 -0.105 0.000 0.915 15 Q HN 0.667 nan 8.270 nan 0.000 0.440 16 C N 0.728 119.805 119.300 -0.371 0.000 2.511 16 C HA 0.032 4.523 4.460 0.051 0.000 0.277 16 C C 0.748 175.455 174.990 -0.472 0.000 1.451 16 C CA -0.304 58.312 59.018 -0.671 0.000 1.735 16 C CB -0.603 26.103 27.740 -1.724 0.000 1.704 16 C HN 0.472 nan 8.230 nan 0.000 0.571 17 Q N -1.354 118.353 119.800 -0.156 0.000 2.493 17 Q HA -0.177 4.194 4.340 0.051 0.000 0.278 17 Q C -0.153 175.997 176.000 0.250 0.000 1.216 17 Q CA 0.741 56.574 55.803 0.049 0.000 0.875 17 Q CB -1.824 26.939 28.738 0.041 0.000 1.262 17 Q HN 0.868 nan 8.270 nan 0.000 0.468 18 W N -0.299 121.097 121.300 0.159 0.000 3.316 18 W HA 0.216 4.923 4.660 0.078 0.000 0.327 18 W C 1.603 178.120 176.519 -0.004 0.000 1.232 18 W CA -0.300 57.116 57.345 0.117 0.000 1.805 18 W CB -0.606 29.025 29.460 0.284 0.000 1.090 18 W HN 0.334 nan 8.180 nan 0.000 0.654 19 L N 0.752 122.011 121.223 0.061 0.000 2.012 19 L HA -0.198 4.173 4.340 0.051 0.000 0.210 19 L C 2.076 178.845 176.870 -0.169 0.000 1.073 19 L CA 1.849 56.454 54.840 -0.392 0.000 0.748 19 L CB -1.038 40.939 42.059 -0.136 0.000 0.891 19 L HN -0.124 nan 8.230 nan 0.000 0.431 20 L N 0.378 121.588 121.223 -0.021 0.000 1.971 20 L HA -0.245 4.126 4.340 0.051 0.000 0.215 20 L C 2.976 179.881 176.870 0.058 0.000 1.072 20 L CA 2.584 57.428 54.840 0.008 0.000 0.758 20 L CB -1.091 40.969 42.059 0.001 0.000 0.889 20 L HN 0.518 nan 8.230 nan 0.000 0.433 21 R N -0.849 119.682 120.500 0.051 0.000 2.148 21 R HA -0.055 4.315 4.340 0.051 0.000 0.227 21 R C 2.013 178.463 176.300 0.249 0.000 1.103 21 R CA 1.266 57.455 56.100 0.148 0.000 0.983 21 R CB -0.805 29.414 30.300 -0.135 0.000 0.874 21 R HN 0.282 nan 8.270 nan 0.000 0.451 22 A N 1.735 124.662 122.820 0.178 0.000 1.898 22 A HA 0.066 4.416 4.320 0.051 0.000 0.216 22 A C 2.495 180.090 177.584 0.018 0.000 1.181 22 A CA 1.399 53.520 52.037 0.141 0.000 0.620 22 A CB -0.598 18.356 19.000 -0.076 0.000 0.819 22 A HN 0.511 nan 8.150 nan 0.000 0.442 23 A N -1.545 121.269 122.820 -0.009 0.000 1.968 23 A HA -0.067 4.284 4.320 0.051 0.000 0.217 23 A C 1.914 179.537 177.584 0.066 0.000 1.169 23 A CA 1.472 53.512 52.037 0.005 0.000 0.638 23 A CB -0.768 18.231 19.000 -0.001 0.000 0.812 23 A HN 0.893 nan 8.150 nan 0.000 0.446 24 W N 0.827 122.100 121.300 -0.046 0.000 2.354 24 W HA -0.137 4.544 4.660 0.034 0.000 0.315 24 W C 1.601 178.102 176.519 -0.031 0.000 1.206 24 W CA 1.762 59.080 57.345 -0.044 0.000 1.290 24 W CB -0.663 28.760 29.460 -0.062 0.000 1.152 24 W HN 0.211 nan 8.180 nan 0.000 0.489 25 L N 0.919 121.848 121.223 -0.491 0.000 2.083 25 L HA -0.177 4.193 4.340 0.051 0.000 0.209 25 L C 2.746 179.405 176.870 -0.352 0.000 1.083 25 L CA 1.438 55.870 54.840 -0.680 0.000 0.752 25 L CB -1.373 40.444 42.059 -0.403 0.000 0.899 25 L HN 0.152 nan 8.230 nan 0.000 0.433 26 A N -0.365 122.346 122.820 -0.181 0.000 1.902 26 A HA -0.252 4.098 4.320 0.051 0.000 0.217 26 A C 2.220 179.747 177.584 -0.095 0.000 1.181 26 A CA 1.590 53.566 52.037 -0.102 0.000 0.623 26 A CB -0.433 18.537 19.000 -0.050 0.000 0.818 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 Q N -0.782 118.958 119.800 -0.100 0.000 2.119 27 Q HA -0.140 4.230 4.340 0.051 0.000 0.201 27 Q C 1.951 177.887 176.000 -0.107 0.000 0.972 27 Q CA 1.165 56.929 55.803 -0.065 0.000 0.847 27 Q CB -0.137 28.597 28.738 -0.007 0.000 0.903 27 Q HN 0.602 nan 8.270 nan 0.000 0.433 28 E N 0.814 120.877 120.200 -0.229 0.000 2.085 28 E HA -0.170 4.211 4.350 0.051 0.000 0.194 28 E C 2.096 178.601 176.600 -0.158 0.000 0.994 28 E CA 0.949 57.203 56.400 -0.243 0.000 0.801 28 E CB -0.120 29.297 29.700 -0.472 0.000 0.743 28 E HN 0.395 nan 8.360 nan 0.000 0.453 29 L N 0.257 121.413 121.223 -0.111 0.000 2.027 29 L HA -0.136 4.234 4.340 0.051 0.000 0.206 29 L C 2.618 179.541 176.870 0.088 0.000 1.074 29 L CA 0.753 55.627 54.840 0.055 0.000 0.745 29 L CB -0.418 41.682 42.059 0.069 0.000 0.898 29 L HN 0.098 nan 8.230 nan 0.000 0.433 30 L N -0.315 120.922 121.223 0.023 0.000 2.275 30 L HA -0.149 4.222 4.340 0.051 0.000 0.215 30 L C 2.659 179.528 176.870 -0.001 0.000 1.119 30 L CA 1.215 56.073 54.840 0.030 0.000 0.790 30 L CB -0.392 41.673 42.059 0.010 0.000 0.919 30 L HN 0.375 nan 8.230 nan 0.000 0.443 31 S N -2.476 113.198 115.700 -0.044 0.000 2.478 31 S HA -0.090 4.410 4.470 0.051 0.000 0.222 31 S C 1.877 176.403 174.600 -0.124 0.000 1.008 31 S CA 0.723 58.884 58.200 -0.064 0.000 0.928 31 S CB -0.298 62.868 63.200 -0.058 0.000 0.781 31 S HN 0.505 nan 8.310 nan 0.000 0.518 32 T N -2.003 112.415 114.554 -0.226 0.000 3.037 32 T HA 0.324 4.705 4.350 0.051 0.000 0.251 32 T C 0.290 174.650 174.700 -0.567 0.000 1.079 32 T CA -0.142 61.692 62.100 -0.443 0.000 1.067 32 T CB -0.354 68.111 68.868 -0.672 0.000 0.948 32 T HN 0.292 nan 8.240 nan 0.000 0.496 33 F N 0.958 120.889 119.950 -0.032 0.000 2.850 33 F HA 0.737 5.292 4.527 0.047 0.000 0.329 33 F C 1.842 177.628 175.800 -0.023 0.000 1.182 33 F CA -1.205 56.779 58.000 -0.026 0.000 1.270 33 F CB -0.180 38.802 39.000 -0.030 0.000 0.979 33 F HN 0.195 nan 8.300 nan 0.000 0.506 34 A N -0.020 122.852 122.820 0.085 0.000 1.927 34 A HA -0.232 4.119 4.320 0.051 0.000 0.220 34 A C 1.986 179.605 177.584 0.059 0.000 1.185 34 A CA 2.506 54.577 52.037 0.056 0.000 0.639 34 A CB -0.373 18.637 19.000 0.018 0.000 0.820 34 A HN 0.291 nan 8.150 nan 0.000 0.451 35 D N -0.379 120.059 120.400 0.065 0.000 2.249 35 D HA -0.026 4.644 4.640 0.051 0.000 0.205 35 D C 0.804 177.138 176.300 0.057 0.000 0.962 35 D CA 0.913 54.944 54.000 0.052 0.000 0.860 35 D CB -0.249 40.577 40.800 0.042 0.000 0.955 35 D HN 0.494 nan 8.370 nan 0.000 0.505 36 D N -0.088 120.367 120.400 0.091 0.000 2.360 36 D HA 0.024 4.695 4.640 0.051 0.000 0.210 36 D C 0.185 176.494 176.300 0.016 0.000 1.047 36 D CA -0.017 54.018 54.000 0.058 0.000 0.854 36 D CB 1.032 41.880 40.800 0.081 0.000 0.936 36 D HN 0.083 nan 8.370 nan 0.000 0.514 37 L N 0.409 121.654 121.223 0.037 0.000 2.307 37 L HA 0.377 4.748 4.340 0.051 0.000 0.284 37 L C 1.557 178.431 176.870 0.007 0.000 1.023 37 L CA -0.341 54.503 54.840 0.006 0.000 0.810 37 L CB 1.776 43.852 42.059 0.027 0.000 1.231 37 L HN -0.112 nan 8.230 nan 0.000 0.423 38 G N 3.095 111.890 108.800 -0.007 0.000 2.424 38 G HA2 -0.015 3.975 3.960 0.051 0.000 0.214 38 G HA3 -0.015 3.975 3.960 0.051 0.000 0.214 38 G C 0.054 174.955 174.900 0.001 0.000 1.202 38 G CA 0.592 45.691 45.100 -0.003 0.000 0.793 38 G HN 0.637 nan 8.290 nan 0.000 0.534 39 K N -1.627 118.772 120.400 -0.002 0.000 2.622 39 K HA 0.489 4.839 4.320 0.051 0.000 0.273 39 K C -2.153 174.446 176.600 -0.002 0.000 0.957 39 K CA -0.851 55.437 56.287 0.002 0.000 0.861 39 K CB 1.661 34.163 32.500 0.004 0.000 1.405 39 K HN -0.097 nan 8.250 nan 0.000 0.406 40 V N 1.780 121.695 119.914 0.002 0.000 2.370 40 V HA 0.366 4.517 4.120 0.051 0.000 0.283 40 V C -0.471 175.626 176.094 0.006 0.000 1.023 40 V CA -0.539 61.760 62.300 -0.003 0.000 0.857 40 V CB 1.148 32.968 31.823 -0.006 0.000 0.985 40 V HN 0.873 nan 8.190 nan 0.000 0.443 41 C N 5.958 125.263 119.300 0.009 0.000 2.411 41 C HA 0.665 5.155 4.460 0.051 0.000 0.330 41 C C 0.019 175.037 174.990 0.047 0.000 1.224 41 C CA -0.960 58.074 59.018 0.026 0.000 1.770 41 C CB 0.847 28.601 27.740 0.023 0.000 2.297 41 C HN 0.719 nan 8.230 nan 0.000 0.507 42 L N 2.695 123.968 121.223 0.083 0.000 2.287 42 L HA 0.495 4.865 4.340 0.051 0.000 0.287 42 L C 0.121 177.122 176.870 0.218 0.000 1.022 42 L CA 0.146 55.089 54.840 0.171 0.000 0.814 42 L CB 0.905 43.055 42.059 0.151 0.000 1.217 42 L HN 0.729 nan 8.230 nan 0.000 0.420 43 E N 6.460 126.790 120.200 0.217 0.000 2.182 43 E HA 0.357 4.738 4.350 0.051 0.000 0.258 43 E C -2.499 174.009 176.600 -0.153 0.000 0.879 43 E CA -2.086 54.352 56.400 0.063 0.000 0.754 43 E CB 1.718 31.428 29.700 0.016 0.000 1.162 43 E HN 0.216 nan 8.360 nan 0.000 0.419 44 P HA 0.060 nan 4.420 nan 0.000 0.263 44 P C -0.290 176.784 177.300 -0.376 0.000 1.195 44 P CA 0.301 63.055 63.100 -0.576 0.000 0.762 44 P CB 1.188 32.748 31.700 -0.233 0.000 0.799 45 G N 2.241 110.788 108.800 -0.422 0.000 3.140 45 G HA2 0.780 4.771 3.960 0.051 0.000 0.271 45 G HA3 0.780 4.771 3.960 0.051 0.000 0.271 45 G C -0.821 174.000 174.900 -0.132 0.000 1.370 45 G CA -0.533 44.457 45.100 -0.182 0.000 1.014 45 G HN 0.543 nan 8.290 nan 0.000 0.541 46 T N -4.046 110.472 114.554 -0.060 0.000 2.864 46 T HA 0.566 4.946 4.350 0.051 0.000 0.289 46 T C 0.750 175.439 174.700 -0.018 0.000 1.082 46 T CA 0.183 62.252 62.100 -0.050 0.000 1.009 46 T CB 1.223 70.067 68.868 -0.040 0.000 1.234 46 T HN 2.226 nan 8.240 nan 0.000 0.526 47 G N -0.101 108.676 108.800 -0.037 0.000 2.247 47 G HA2 0.224 4.215 3.960 0.051 0.000 0.265 47 G HA3 0.224 4.215 3.960 0.051 0.000 0.265 47 G C 1.278 176.204 174.900 0.044 0.000 0.861 47 G CA 0.527 45.619 45.100 -0.013 0.000 1.289 47 G HN 2.390 nan 8.290 nan 0.000 0.403 48 G N -1.549 107.257 108.800 0.010 0.000 2.180 48 G HA2 -0.126 3.864 3.960 0.051 0.000 0.263 48 G HA3 -0.126 3.864 3.960 0.051 0.000 0.263 48 G C 0.658 175.854 174.900 0.493 0.000 0.989 48 G CA 0.615 45.838 45.100 0.205 0.000 0.692 48 G HN 1.737 nan 8.290 nan 0.000 0.526 49 V N 0.028 120.165 119.914 0.371 0.000 2.521 49 V HA 0.523 4.673 4.120 0.051 0.000 0.286 49 V C 0.087 176.584 176.094 0.671 0.000 1.034 49 V CA 0.412 62.952 62.300 0.400 0.000 1.045 49 V CB 1.113 33.057 31.823 0.203 0.000 0.974 49 V HN 0.363 nan 8.190 nan 0.000 0.480 50 F N 6.131 126.310 119.950 0.381 0.000 3.090 50 F HA 0.542 5.102 4.527 0.054 0.000 0.381 50 F C -0.263 175.711 175.800 0.290 0.000 1.231 50 F CA -0.511 57.721 58.000 0.386 0.000 1.177 50 F CB 0.736 39.955 39.000 0.364 0.000 1.598 50 F HN 0.398 nan 8.300 nan 0.000 0.589 51 R N 5.417 125.913 120.500 -0.005 0.000 2.686 51 R HA 0.799 5.170 4.340 0.051 0.000 0.286 51 R C -1.625 174.637 176.300 -0.062 0.000 0.969 51 R CA -0.651 55.472 56.100 0.038 0.000 0.898 51 R CB 1.707 32.036 30.300 0.049 0.000 1.183 51 R HN 0.611 nan 8.270 nan 0.000 0.456 52 I N 3.015 123.609 120.570 0.040 0.000 2.466 52 I HA 0.319 4.520 4.170 0.051 0.000 0.289 52 I C -0.385 175.752 176.117 0.033 0.000 1.026 52 I CA -0.742 60.560 61.300 0.003 0.000 1.078 52 I CB 2.315 40.326 38.000 0.020 0.000 1.249 52 I HN 0.693 nan 8.210 nan 0.000 0.429 53 T N 1.503 116.058 114.554 0.002 0.000 2.908 53 T HA 0.489 4.870 4.350 0.051 0.000 0.290 53 T C -0.835 173.856 174.700 -0.015 0.000 1.034 53 T CA -0.777 61.323 62.100 0.000 0.000 1.010 53 T CB 1.903 70.769 68.868 -0.004 0.000 1.068 53 T HN 0.627 nan 8.240 nan 0.000 0.481 54 C N 3.257 122.545 119.300 -0.020 0.000 2.316 54 C HA 0.527 5.017 4.460 0.051 0.000 0.324 54 C C -0.072 174.897 174.990 -0.034 0.000 1.226 54 C CA -0.158 58.836 59.018 -0.040 0.000 1.450 54 C CB -1.474 26.232 27.740 -0.056 0.000 2.123 54 C HN 1.043 nan 8.230 nan 0.000 0.454 55 D N 4.096 124.476 120.400 -0.033 0.000 2.708 55 D HA -0.168 4.503 4.640 0.051 0.000 0.236 55 D C 1.238 177.526 176.300 -0.019 0.000 1.146 55 D CA 2.235 56.219 54.000 -0.026 0.000 0.662 55 D CB -1.134 39.648 40.800 -0.030 0.000 1.059 55 D HN 1.574 nan 8.370 nan 0.000 0.428 56 G N -2.357 106.433 108.800 -0.016 0.000 2.284 56 G HA2 -0.352 3.639 3.960 0.051 0.000 0.247 56 G HA3 -0.352 3.639 3.960 0.051 0.000 0.247 56 G C 0.441 175.335 174.900 -0.010 0.000 1.012 56 G CA 0.201 45.294 45.100 -0.012 0.000 0.618 56 G HN 0.630 nan 8.290 nan 0.000 0.521 57 V N 2.556 122.463 119.914 -0.012 0.000 2.432 57 V HA 0.417 4.568 4.120 0.051 0.000 0.271 57 V C 0.910 177.003 176.094 -0.001 0.000 1.046 57 V CA 0.207 62.501 62.300 -0.009 0.000 0.945 57 V CB 1.475 33.290 31.823 -0.013 0.000 0.992 57 V HN 0.615 nan 8.190 nan 0.000 0.471 58 Q N 3.956 123.758 119.800 0.003 0.000 2.263 58 Q HA 0.095 4.465 4.340 0.051 0.000 0.289 58 Q C 0.131 176.150 176.000 0.032 0.000 1.061 58 Q CA 0.184 55.996 55.803 0.016 0.000 0.927 58 Q CB 1.023 29.764 28.738 0.004 0.000 1.154 58 Q HN 0.594 nan 8.270 nan 0.000 0.378 59 V N 5.734 125.691 119.914 0.071 0.000 3.645 59 V HA 0.239 4.390 4.120 0.051 0.000 0.275 59 V C -0.351 175.899 176.094 0.259 0.000 1.356 59 V CA -0.153 62.217 62.300 0.116 0.000 1.051 59 V CB 0.273 32.148 31.823 0.087 0.000 0.828 59 V HN 0.812 nan 8.190 nan 0.000 0.441 60 W N 1.413 122.709 121.300 -0.006 0.000 3.901 60 W HA 0.453 5.097 4.660 -0.025 0.000 0.274 60 W C -2.100 174.431 176.519 0.020 0.000 1.278 60 W CA -0.664 56.690 57.345 0.016 0.000 1.235 60 W CB 1.690 31.178 29.460 0.047 0.000 1.261 60 W HN 0.257 nan 8.180 nan 0.000 0.546 61 E N 3.871 123.909 120.200 -0.270 0.000 2.366 61 E HA 0.441 4.822 4.350 0.051 0.000 0.278 61 E C 0.316 176.753 176.600 -0.271 0.000 0.923 61 E CA -0.630 55.727 56.400 -0.072 0.000 0.761 61 E CB 2.130 31.808 29.700 -0.036 0.000 1.231 61 E HN 0.401 nan 8.360 nan 0.000 0.443 62 R N 1.725 122.217 120.500 -0.013 0.000 2.097 62 R HA -0.171 4.199 4.340 0.051 0.000 0.236 62 R C 1.232 177.407 176.300 -0.207 0.000 1.135 62 R CA 2.397 58.417 56.100 -0.133 0.000 0.934 62 R CB -0.093 30.146 30.300 -0.103 0.000 0.846 62 R HN 0.607 nan 8.270 nan 0.000 0.431 63 K N -0.238 120.089 120.400 -0.123 0.000 1.985 63 K HA -0.109 4.241 4.320 0.051 0.000 0.210 63 K C 2.061 178.563 176.600 -0.163 0.000 1.047 63 K CA 1.627 57.849 56.287 -0.110 0.000 0.932 63 K CB -0.368 32.100 32.500 -0.052 0.000 0.716 63 K HN 0.250 nan 8.250 nan 0.000 0.439 64 A N 1.804 124.512 122.820 -0.187 0.000 1.869 64 A HA -0.272 4.079 4.320 0.051 0.000 0.218 64 A C 1.650 179.049 177.584 -0.308 0.000 1.203 64 A CA 2.388 54.293 52.037 -0.219 0.000 0.638 64 A CB -0.746 18.114 19.000 -0.233 0.000 0.831 64 A HN 0.313 nan 8.150 nan 0.000 0.450 65 D N -1.100 118.986 120.400 -0.524 0.000 2.340 65 D HA 0.239 4.910 4.640 0.051 0.000 0.220 65 D C 1.024 177.056 176.300 -0.448 0.000 1.039 65 D CA 0.989 54.555 54.000 -0.723 0.000 0.866 65 D CB -0.177 39.565 40.800 -1.763 0.000 0.913 65 D HN 0.695 nan 8.370 nan 0.000 0.523 66 G N 0.779 109.400 108.800 -0.298 0.000 2.370 66 G HA2 0.026 4.016 3.960 0.051 0.000 0.295 66 G HA3 0.026 4.016 3.960 0.051 0.000 0.295 66 G C 0.690 175.527 174.900 -0.105 0.000 1.045 66 G CA 0.400 45.403 45.100 -0.160 0.000 1.199 66 G HN 0.706 nan 8.290 nan 0.000 0.513 67 G N -0.822 107.852 108.800 -0.209 0.000 2.384 67 G HA2 0.345 4.336 3.960 0.051 0.000 0.200 67 G HA3 0.345 4.336 3.960 0.051 0.000 0.200 67 G C -0.429 174.227 174.900 -0.407 0.000 1.205 67 G CA -0.174 44.722 45.100 -0.339 0.000 1.116 67 G HN 1.306 nan 8.290 nan 0.000 0.547 68 F N 2.460 122.511 119.950 0.169 0.000 2.532 68 F HA 0.643 5.213 4.527 0.072 0.000 0.321 68 F C -1.605 174.121 175.800 -0.124 0.000 1.089 68 F CA -1.637 56.370 58.000 0.013 0.000 0.926 68 F CB 2.089 40.876 39.000 -0.354 0.000 1.168 68 F HN 0.375 nan 8.300 nan 0.000 0.459 69 P HA 0.068 nan 4.420 nan 0.000 0.269 69 P C -0.653 176.505 177.300 -0.236 0.000 1.209 69 P CA -0.134 62.440 63.100 -0.877 0.000 0.776 69 P CB 1.005 31.838 31.700 -1.444 0.000 0.876 70 E N 0.778 120.911 120.200 -0.110 0.000 2.349 70 E HA 0.229 4.610 4.350 0.051 0.000 0.262 70 E C 1.302 177.869 176.600 -0.054 0.000 1.088 70 E CA -0.455 55.968 56.400 0.039 0.000 0.899 70 E CB 1.249 30.987 29.700 0.062 0.000 1.044 70 E HN 0.454 nan 8.360 nan 0.000 0.420 71 A N 2.883 125.703 122.820 0.001 0.000 1.883 71 A HA -0.245 4.106 4.320 0.051 0.000 0.217 71 A C 2.022 179.561 177.584 -0.076 0.000 1.186 71 A CA 2.184 54.142 52.037 -0.132 0.000 0.624 71 A CB -0.338 18.629 19.000 -0.054 0.000 0.822 71 A HN 0.649 nan 8.150 nan 0.000 0.444 72 K N -0.273 120.120 120.400 -0.012 0.000 2.063 72 K HA -0.104 4.247 4.320 0.051 0.000 0.208 72 K C 2.101 178.711 176.600 0.017 0.000 1.048 72 K CA 1.466 57.755 56.287 0.004 0.000 0.928 72 K CB -0.383 32.130 32.500 0.021 0.000 0.713 72 K HN 0.344 nan 8.250 nan 0.000 0.442 73 A N 1.138 123.968 122.820 0.017 0.000 1.877 73 A HA -0.141 4.210 4.320 0.051 0.000 0.216 73 A C 2.080 179.688 177.584 0.040 0.000 1.186 73 A CA 1.469 53.536 52.037 0.050 0.000 0.620 73 A CB -0.676 18.374 19.000 0.082 0.000 0.822 73 A HN 0.408 nan 8.150 nan 0.000 0.443 74 L N -0.190 121.000 121.223 -0.055 0.000 2.093 74 L HA -0.100 4.271 4.340 0.051 0.000 0.208 74 L C 2.168 179.056 176.870 0.030 0.000 1.085 74 L CA 2.127 56.930 54.840 -0.062 0.000 0.755 74 L CB -0.455 41.479 42.059 -0.209 0.000 0.904 74 L HN 0.340 nan 8.230 nan 0.000 0.435 75 K N -0.977 119.460 120.400 0.061 0.000 2.097 75 K HA -0.171 4.180 4.320 0.051 0.000 0.205 75 K C 2.089 178.832 176.600 0.239 0.000 1.050 75 K CA 1.622 58.044 56.287 0.225 0.000 0.938 75 K CB -0.191 32.377 32.500 0.112 0.000 0.718 75 K HN 0.491 nan 8.250 nan 0.000 0.442 76 Q N 0.396 120.275 119.800 0.132 0.000 2.084 76 Q HA -0.111 4.259 4.340 0.051 0.000 0.202 76 Q C 2.131 178.184 176.000 0.087 0.000 0.978 76 Q CA 1.268 57.138 55.803 0.112 0.000 0.844 76 Q CB -0.017 28.771 28.738 0.082 0.000 0.898 76 Q HN 0.242 nan 8.270 nan 0.000 0.426 77 R N -0.167 120.382 120.500 0.081 0.000 2.115 77 R HA -0.085 4.285 4.340 0.051 0.000 0.230 77 R C 2.231 178.534 176.300 0.004 0.000 1.111 77 R CA 1.140 57.277 56.100 0.062 0.000 0.976 77 R CB -0.192 30.174 30.300 0.110 0.000 0.870 77 R HN 0.138 nan 8.270 nan 0.000 0.445 78 V N 0.645 120.539 119.914 -0.032 0.000 2.407 78 V HA -0.177 3.974 4.120 0.051 0.000 0.245 78 V C 2.422 178.347 176.094 -0.283 0.000 1.041 78 V CA 1.384 63.567 62.300 -0.195 0.000 1.040 78 V CB -0.503 31.134 31.823 -0.310 0.000 0.671 78 V HN 0.255 nan 8.190 nan 0.000 0.455 79 R N 0.480 120.894 120.500 -0.144 0.000 2.103 79 R HA -0.230 4.141 4.340 0.051 0.000 0.234 79 R C 2.119 178.393 176.300 -0.043 0.000 1.132 79 R CA 2.429 58.510 56.100 -0.032 0.000 0.925 79 R CB -0.506 29.893 30.300 0.165 0.000 0.842 79 R HN 0.474 nan 8.270 nan 0.000 0.430 80 D N -0.391 120.003 120.400 -0.010 0.000 2.190 80 D HA -0.181 4.489 4.640 0.051 0.000 0.200 80 D C 1.893 178.175 176.300 -0.031 0.000 0.992 80 D CA 1.315 55.310 54.000 -0.007 0.000 0.854 80 D CB -0.070 40.735 40.800 0.008 0.000 0.936 80 D HN 0.372 nan 8.370 nan 0.000 0.462 81 R N -0.764 119.700 120.500 -0.060 0.000 2.189 81 R HA 0.124 4.494 4.340 0.051 0.000 0.203 81 R C 1.592 177.840 176.300 -0.087 0.000 1.012 81 R CA 0.166 56.227 56.100 -0.065 0.000 1.015 81 R CB 0.334 30.594 30.300 -0.067 0.000 0.938 81 R HN 0.115 nan 8.270 nan 0.000 0.472 82 I N 0.015 120.504 120.570 -0.135 0.000 3.526 82 I HA 0.017 4.218 4.170 0.051 0.000 0.294 82 I C -0.126 175.935 176.117 -0.093 0.000 1.229 82 I CA 0.767 61.978 61.300 -0.148 0.000 1.408 82 I CB 0.611 38.440 38.000 -0.285 0.000 1.127 82 I HN -0.105 nan 8.210 nan 0.000 0.439 83 D N -1.021 119.339 120.400 -0.066 0.000 2.934 83 D HA 0.175 4.846 4.640 0.051 0.000 0.249 83 D C -2.014 174.291 176.300 0.009 0.000 1.293 83 D CA -1.406 52.589 54.000 -0.009 0.000 0.812 83 D CB 0.898 41.718 40.800 0.033 0.000 1.439 83 D HN -0.147 nan 8.370 nan 0.000 0.555 84 P HA -0.196 nan 4.420 nan 0.000 0.222 84 P C -0.026 177.287 177.300 0.021 0.000 1.159 84 P CA 1.560 64.664 63.100 0.007 0.000 0.920 84 P CB 0.079 31.780 31.700 0.002 0.000 0.793 85 Q N 0.142 119.955 119.800 0.022 0.000 2.377 85 Q HA 0.490 4.861 4.340 0.051 0.000 0.249 85 Q C -0.049 175.973 176.000 0.037 0.000 1.005 85 Q CA -0.484 55.334 55.803 0.026 0.000 0.912 85 Q CB 1.294 30.043 28.738 0.019 0.000 1.223 85 Q HN -0.040 nan 8.270 nan 0.000 0.459 86 R N 2.378 122.905 120.500 0.046 0.000 2.907 86 R HA 0.156 4.527 4.340 0.051 0.000 0.246 86 R C -1.817 174.516 176.300 0.055 0.000 1.082 86 R CA -0.220 55.914 56.100 0.058 0.000 1.003 86 R CB 1.474 31.831 30.300 0.095 0.000 1.261 86 R HN 0.785 nan 8.270 nan 0.000 0.474 87 D N 0.000 120.422 120.400 0.037 0.000 6.856 87 D HA 0.000 4.671 4.640 0.051 0.000 0.175 87 D CA 0.000 54.015 54.000 0.026 0.000 0.868 87 D CB 0.000 40.808 40.800 0.014 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683