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 3eaz_1_A DATA FIRST_RESID 73 DATA SEQUENCE AGTKLSLMPW FHGKITREQA ERLLYPPETG LFLVRESTNY PGDYTLCVSS DATA SEQUENCE DGKVEHYRIM YHASKLSIDE EVYFENLMQL VEHYTSDADG LCTRLIKPKV DATA SEQUENCE ME 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.579 177.584 -0.008 0.000 1.274 73 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 73 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 74 G N -0.097 108.697 108.800 -0.011 0.000 2.645 74 G HA2 0.828 4.982 3.960 0.324 0.000 0.292 74 G HA3 0.828 4.982 3.960 0.324 0.000 0.292 74 G C -0.178 174.713 174.900 -0.016 0.000 1.415 74 G CA 0.374 45.469 45.100 -0.010 0.000 0.785 74 G HN 1.810 nan 8.290 nan 0.000 0.483 75 T N -1.563 112.981 114.554 -0.017 0.000 2.860 75 T HA 0.224 4.768 4.350 0.324 0.000 0.299 75 T C 1.420 176.086 174.700 -0.056 0.000 1.045 75 T CA 0.309 62.392 62.100 -0.030 0.000 1.071 75 T CB 1.631 70.480 68.868 -0.031 0.000 0.985 75 T HN 0.679 nan 8.240 nan 0.000 0.537 76 K N -0.084 120.281 120.400 -0.058 0.000 2.044 76 K HA -0.141 4.373 4.320 0.324 0.000 0.210 76 K C 2.077 178.589 176.600 -0.146 0.000 1.049 76 K CA 1.412 57.653 56.287 -0.077 0.000 0.927 76 K CB -0.411 32.060 32.500 -0.048 0.000 0.713 76 K HN 0.549 nan 8.250 nan 0.000 0.443 77 L N 1.297 122.407 121.223 -0.189 0.000 2.042 77 L HA -0.181 4.353 4.340 0.324 0.000 0.210 77 L C 2.267 178.909 176.870 -0.380 0.000 1.076 77 L CA 2.440 57.057 54.840 -0.371 0.000 0.749 77 L CB -0.913 40.874 42.059 -0.454 0.000 0.893 77 L HN 0.356 nan 8.230 nan 0.000 0.432 78 S N -1.067 114.525 115.700 -0.180 0.000 2.419 78 S HA -0.170 4.494 4.470 0.324 0.000 0.235 78 S C 1.804 176.383 174.600 -0.035 0.000 1.019 78 S CA 1.513 59.710 58.200 -0.004 0.000 0.982 78 S CB -0.842 62.375 63.200 0.028 0.000 0.789 78 S HN 0.544 nan 8.310 nan 0.000 0.490 79 L N 0.598 121.752 121.223 -0.115 0.000 2.592 79 L HA 0.292 4.827 4.340 0.324 0.000 0.227 79 L C 0.412 177.154 176.870 -0.214 0.000 1.127 79 L CA -0.222 54.541 54.840 -0.128 0.000 0.884 79 L CB -0.332 41.670 42.059 -0.095 0.000 1.065 79 L HN 0.286 nan 8.230 nan 0.000 0.457 80 M N 1.718 121.101 119.600 -0.361 0.000 2.188 80 M HA 0.141 4.816 4.480 0.324 0.000 0.354 80 M C -1.246 174.675 176.300 -0.632 0.000 1.342 80 M CA -1.979 52.933 55.300 -0.646 0.000 1.117 80 M CB 0.383 32.217 32.600 -1.277 0.000 1.670 80 M HN -0.213 nan 8.290 nan 0.000 0.466 81 P HA -0.157 nan 4.420 nan 0.000 0.219 81 P C 1.256 178.456 177.300 -0.166 0.000 1.146 81 P CA 1.718 64.674 63.100 -0.239 0.000 0.808 81 P CB -0.278 31.358 31.700 -0.106 0.000 0.779 82 W N -2.130 119.157 121.300 -0.021 0.000 3.047 82 W HA 0.210 5.091 4.660 0.369 0.000 0.250 82 W C -0.031 176.599 176.519 0.185 0.000 1.314 82 W CA -0.641 56.672 57.345 -0.054 0.000 1.540 82 W CB -1.142 28.169 29.460 -0.248 0.000 1.127 82 W HN -0.195 nan 8.180 nan 0.000 0.679 83 F N 3.035 122.911 119.950 -0.124 0.000 2.390 83 F HA 0.287 4.962 4.527 0.246 0.000 0.361 83 F C 1.234 177.053 175.800 0.033 0.000 1.124 83 F CA -0.765 57.237 58.000 0.004 0.000 1.149 83 F CB 0.364 39.165 39.000 -0.332 0.000 1.160 83 F HN -0.071 nan 8.300 nan 0.000 0.501 84 H N 4.516 123.234 119.070 -0.586 0.000 2.586 84 H HA 0.216 4.960 4.556 0.314 0.000 0.273 84 H C 1.495 176.471 175.328 -0.587 0.000 0.997 84 H CA 0.333 56.118 56.048 -0.438 0.000 1.177 84 H CB 0.280 29.916 29.762 -0.209 0.000 1.471 84 H HN 0.927 nan 8.280 nan 0.000 0.538 85 G N 2.121 110.223 108.800 -1.163 0.000 2.566 85 G HA2 -0.358 3.796 3.960 0.324 0.000 0.280 85 G HA3 -0.358 3.796 3.960 0.324 0.000 0.280 85 G C 0.112 174.901 174.900 -0.186 0.000 1.225 85 G CA -0.122 44.619 45.100 -0.598 0.000 0.966 85 G HN 0.364 nan 8.290 nan 0.000 0.560 86 K N 1.369 121.744 120.400 -0.041 0.000 3.006 86 K HA 0.337 4.851 4.320 0.324 0.000 0.265 86 K C 0.839 177.450 176.600 0.017 0.000 1.279 86 K CA 0.330 56.630 56.287 0.021 0.000 1.229 86 K CB -0.684 31.843 32.500 0.044 0.000 1.555 86 K HN 0.548 nan 8.250 nan 0.000 0.300 87 I N -2.729 117.850 120.570 0.014 0.000 2.676 87 I HA 0.366 4.731 4.170 0.324 0.000 0.309 87 I C 0.576 176.710 176.117 0.030 0.000 0.990 87 I CA -0.931 60.382 61.300 0.021 0.000 1.168 87 I CB 1.422 39.438 38.000 0.027 0.000 1.343 87 I HN -0.006 nan 8.210 nan 0.000 0.482 88 T N 0.303 114.871 114.554 0.024 0.000 2.816 88 T HA 0.283 4.827 4.350 0.324 0.000 0.282 88 T C 1.035 175.751 174.700 0.028 0.000 0.993 88 T CA -0.421 61.692 62.100 0.022 0.000 0.994 88 T CB 1.456 70.330 68.868 0.011 0.000 1.025 88 T HN 0.878 nan 8.240 nan 0.000 0.529 89 R N 0.353 120.863 120.500 0.016 0.000 2.083 89 R HA -0.168 4.367 4.340 0.324 0.000 0.237 89 R C 1.993 178.313 176.300 0.034 0.000 1.137 89 R CA 2.096 58.205 56.100 0.014 0.000 0.951 89 R CB -0.428 29.815 30.300 -0.095 0.000 0.851 89 R HN 0.807 nan 8.270 nan 0.000 0.434 90 E N 0.351 120.555 120.200 0.007 0.000 2.106 90 E HA -0.175 4.370 4.350 0.324 0.000 0.192 90 E C 2.113 178.722 176.600 0.014 0.000 0.984 90 E CA 1.376 57.780 56.400 0.007 0.000 0.806 90 E CB -0.022 29.673 29.700 -0.008 0.000 0.750 90 E HN 0.469 nan 8.360 nan 0.000 0.458 91 Q N -0.114 119.695 119.800 0.015 0.000 2.119 91 Q HA -0.058 4.476 4.340 0.324 0.000 0.201 91 Q C 2.219 178.226 176.000 0.011 0.000 0.972 91 Q CA 1.255 57.066 55.803 0.013 0.000 0.847 91 Q CB -0.171 28.576 28.738 0.015 0.000 0.903 91 Q HN 0.316 nan 8.270 nan 0.000 0.433 92 A N 1.428 124.259 122.820 0.017 0.000 1.908 92 A HA -0.266 4.248 4.320 0.324 0.000 0.218 92 A C 1.801 179.401 177.584 0.027 0.000 1.181 92 A CA 1.616 53.653 52.037 -0.000 0.000 0.627 92 A CB -0.510 18.516 19.000 0.043 0.000 0.818 92 A HN 0.368 nan 8.150 nan 0.000 0.445 93 E N -0.487 119.755 120.200 0.071 0.000 2.086 93 E HA -0.288 4.257 4.350 0.324 0.000 0.205 93 E C 2.283 178.917 176.600 0.058 0.000 1.027 93 E CA 1.829 58.273 56.400 0.073 0.000 0.830 93 E CB -0.253 29.490 29.700 0.072 0.000 0.751 93 E HN 0.583 nan 8.360 nan 0.000 0.456 94 R N 0.166 120.683 120.500 0.029 0.000 2.115 94 R HA -0.018 4.516 4.340 0.324 0.000 0.226 94 R C 2.470 178.807 176.300 0.061 0.000 1.100 94 R CA 0.638 56.753 56.100 0.026 0.000 0.980 94 R CB -0.139 30.160 30.300 -0.002 0.000 0.875 94 R HN 0.168 nan 8.270 nan 0.000 0.445 95 L N 0.448 121.691 121.223 0.033 0.000 2.156 95 L HA -0.083 4.452 4.340 0.324 0.000 0.208 95 L C 1.276 178.162 176.870 0.027 0.000 1.095 95 L CA 0.856 55.709 54.840 0.020 0.000 0.770 95 L CB -0.013 42.020 42.059 -0.044 0.000 0.914 95 L HN 0.157 nan 8.230 nan 0.000 0.439 96 L N -0.602 120.644 121.223 0.037 0.000 3.001 96 L HA 0.165 4.699 4.340 0.324 0.000 0.234 96 L C -0.757 176.171 176.870 0.096 0.000 1.321 96 L CA -0.221 54.639 54.840 0.034 0.000 1.138 96 L CB -0.280 41.781 42.059 0.003 0.000 1.503 96 L HN 0.091 nan 8.230 nan 0.000 0.487 97 Y N 1.195 121.489 120.300 -0.010 0.000 2.457 97 Y HA 0.537 5.279 4.550 0.319 0.000 0.343 97 Y C -2.152 173.748 175.900 -0.001 0.000 0.994 97 Y CA -2.099 55.999 58.100 -0.004 0.000 1.031 97 Y CB 1.817 40.276 38.460 -0.001 0.000 1.246 97 Y HN -0.010 nan 8.280 nan 0.000 0.449 98 P HA 0.287 nan 4.420 nan 0.000 0.274 98 P C -2.851 174.164 177.300 -0.475 0.000 1.246 98 P CA -1.433 61.071 63.100 -0.993 0.000 0.795 98 P CB 0.159 31.506 31.700 -0.587 0.000 1.006 99 P HA 0.180 nan 4.420 nan 0.000 0.268 99 P C -0.489 176.736 177.300 -0.125 0.000 1.205 99 P CA 0.440 63.434 63.100 -0.176 0.000 0.771 99 P CB 0.430 32.059 31.700 -0.117 0.000 0.858 100 E N 1.165 121.324 120.200 -0.068 0.000 2.378 100 E HA 0.172 4.716 4.350 0.324 0.000 0.282 100 E C -1.077 175.515 176.600 -0.013 0.000 0.910 100 E CA -0.412 55.964 56.400 -0.041 0.000 0.816 100 E CB 0.737 30.416 29.700 -0.035 0.000 1.359 100 E HN 0.210 nan 8.360 nan 0.000 0.397 101 T N 2.619 117.167 114.554 -0.011 0.000 2.871 101 T HA 0.290 4.834 4.350 0.324 0.000 0.296 101 T C 1.160 175.868 174.700 0.014 0.000 0.998 101 T CA 1.589 63.688 62.100 -0.001 0.000 1.162 101 T CB 0.669 69.533 68.868 -0.007 0.000 0.947 101 T HN 0.894 nan 8.240 nan 0.000 0.536 102 G N 2.379 111.193 108.800 0.024 0.000 2.176 102 G HA2 -0.222 3.932 3.960 0.324 0.000 0.253 102 G HA3 -0.222 3.932 3.960 0.324 0.000 0.253 102 G C 0.062 175.053 174.900 0.152 0.000 0.979 102 G CA -0.050 45.079 45.100 0.048 0.000 0.641 102 G HN 0.733 nan 8.290 nan 0.000 0.530 103 L N 1.895 123.190 121.223 0.121 0.000 2.410 103 L HA 0.673 5.208 4.340 0.324 0.000 0.273 103 L C 0.200 177.188 176.870 0.197 0.000 1.144 103 L CA -0.336 54.585 54.840 0.135 0.000 0.863 103 L CB -0.033 42.052 42.059 0.043 0.000 1.140 103 L HN 0.542 nan 8.230 nan 0.000 0.463 104 F N 4.906 124.849 119.950 -0.011 0.000 2.662 104 F HA 0.837 5.354 4.527 -0.017 0.000 0.312 104 F C -1.669 174.143 175.800 0.020 0.000 1.113 104 F CA -1.491 56.493 58.000 -0.027 0.000 0.951 104 F CB 0.948 39.908 39.000 -0.066 0.000 1.344 104 F HN 0.441 nan 8.300 nan 0.000 0.462 105 L N 0.046 121.276 121.223 0.013 0.000 2.491 105 L HA 0.952 5.486 4.340 0.324 0.000 0.254 105 L C -1.861 175.140 176.870 0.219 0.000 1.048 105 L CA -1.264 53.575 54.840 -0.001 0.000 0.855 105 L CB 1.660 43.530 42.059 -0.314 0.000 1.466 105 L HN 0.590 nan 8.230 nan 0.000 0.409 106 V N 0.851 120.975 119.914 0.349 0.000 2.495 106 V HA 0.792 5.107 4.120 0.324 0.000 0.298 106 V C -0.290 175.943 176.094 0.232 0.000 1.031 106 V CA -0.474 62.036 62.300 0.350 0.000 0.871 106 V CB 1.637 33.778 31.823 0.529 0.000 0.988 106 V HN 0.980 nan 8.190 nan 0.000 0.432 107 R N 2.460 123.080 120.500 0.201 0.000 2.832 107 R HA 0.815 5.349 4.340 0.324 0.000 0.271 107 R C -0.783 175.701 176.300 0.308 0.000 0.996 107 R CA -0.852 55.327 56.100 0.131 0.000 0.977 107 R CB 2.391 32.740 30.300 0.082 0.000 1.168 107 R HN 0.666 nan 8.270 nan 0.000 0.482 108 E N 1.326 121.682 120.200 0.260 0.000 2.171 108 E HA 0.185 4.729 4.350 0.324 0.000 0.271 108 E C -1.120 175.581 176.600 0.168 0.000 0.916 108 E CA -0.720 55.881 56.400 0.334 0.000 0.774 108 E CB 1.986 31.942 29.700 0.428 0.000 1.128 108 E HN 0.576 nan 8.360 nan 0.000 0.403 109 S N 1.926 117.707 115.700 0.135 0.000 2.565 109 S HA 0.031 4.695 4.470 0.324 0.000 0.274 109 S C 1.280 175.926 174.600 0.077 0.000 1.309 109 S CA 0.094 58.348 58.200 0.091 0.000 1.043 109 S CB 0.972 64.222 63.200 0.083 0.000 0.939 109 S HN 0.682 nan 8.310 nan 0.000 0.504 110 T N 1.860 116.450 114.554 0.059 0.000 3.051 110 T HA -0.101 4.443 4.350 0.324 0.000 0.269 110 T C 1.612 176.339 174.700 0.045 0.000 1.127 110 T CA 1.218 63.344 62.100 0.044 0.000 1.107 110 T CB -0.575 68.312 68.868 0.031 0.000 0.898 110 T HN 0.731 nan 8.240 nan 0.000 0.517 111 N N -0.065 118.674 118.700 0.065 0.000 2.094 111 N HA -0.138 4.796 4.740 0.324 0.000 0.191 111 N C -0.251 175.344 175.510 0.143 0.000 1.023 111 N CA 1.056 54.160 53.050 0.089 0.000 0.857 111 N CB 0.026 38.569 38.487 0.094 0.000 1.013 111 N HN 0.608 nan 8.380 nan 0.000 0.426 112 Y N -0.282 120.009 120.300 -0.016 0.000 2.480 112 Y HA 0.320 5.062 4.550 0.320 0.000 0.329 112 Y C -2.464 173.400 175.900 -0.060 0.000 1.127 112 Y CA -1.857 56.221 58.100 -0.037 0.000 1.037 112 Y CB 1.883 40.315 38.460 -0.046 0.000 1.320 112 Y HN -0.006 nan 8.280 nan 0.000 0.446 113 P HA 0.154 nan 4.420 nan 0.000 0.264 113 P C 0.563 177.838 177.300 -0.043 0.000 1.193 113 P CA 1.780 64.829 63.100 -0.086 0.000 0.763 113 P CB 0.698 32.301 31.700 -0.162 0.000 0.810 114 G N 2.123 110.822 108.800 -0.167 0.000 2.155 114 G HA2 -0.243 3.911 3.960 0.324 0.000 0.257 114 G HA3 -0.243 3.911 3.960 0.324 0.000 0.257 114 G C 0.091 174.625 174.900 -0.610 0.000 0.983 114 G CA 0.141 44.912 45.100 -0.548 0.000 0.676 114 G HN 0.676 nan 8.290 nan 0.000 0.528 115 D N 0.473 120.711 120.400 -0.269 0.000 2.374 115 D HA 0.433 5.268 4.640 0.324 0.000 0.240 115 D C 0.209 176.484 176.300 -0.042 0.000 1.229 115 D CA -0.115 53.849 54.000 -0.059 0.000 0.895 115 D CB -0.305 40.533 40.800 0.064 0.000 1.046 115 D HN 0.411 nan 8.370 nan 0.000 0.498 116 Y N 1.438 121.895 120.300 0.262 0.000 2.457 116 Y HA 0.442 5.210 4.550 0.364 0.000 0.333 116 Y C 0.805 176.809 175.900 0.174 0.000 1.119 116 Y CA -0.964 57.279 58.100 0.239 0.000 1.143 116 Y CB 2.129 40.740 38.460 0.252 0.000 1.230 116 Y HN 0.042 nan 8.280 nan 0.000 0.469 117 T N 3.706 118.474 114.554 0.356 0.000 2.848 117 T HA 0.290 4.835 4.350 0.324 0.000 0.285 117 T C -1.353 173.484 174.700 0.229 0.000 0.995 117 T CA -0.634 61.616 62.100 0.250 0.000 0.970 117 T CB 1.185 70.183 68.868 0.218 0.000 0.976 117 T HN 0.354 nan 8.240 nan 0.000 0.441 118 L N 3.742 125.072 121.223 0.177 0.000 2.281 118 L HA 0.578 5.112 4.340 0.324 0.000 0.285 118 L C -0.904 176.045 176.870 0.132 0.000 1.074 118 L CA -0.362 54.553 54.840 0.125 0.000 0.817 118 L CB -0.140 41.922 42.059 0.005 0.000 1.168 118 L HN 0.768 nan 8.230 nan 0.000 0.434 119 C N 5.012 124.367 119.300 0.093 0.000 2.319 119 C HA 0.724 5.378 4.460 0.324 0.000 0.323 119 C C -0.164 174.834 174.990 0.012 0.000 1.277 119 C CA -0.928 58.066 59.018 -0.039 0.000 1.517 119 C CB 0.785 28.487 27.740 -0.064 0.000 2.206 119 C HN 0.692 nan 8.230 nan 0.000 0.486 120 V N 3.743 123.642 119.914 -0.024 0.000 2.709 120 V HA 0.640 4.954 4.120 0.324 0.000 0.308 120 V C -0.088 176.000 176.094 -0.011 0.000 1.062 120 V CA 0.031 62.354 62.300 0.039 0.000 0.901 120 V CB 2.314 34.164 31.823 0.044 0.000 1.003 120 V HN 0.886 nan 8.190 nan 0.000 0.425 121 S N 4.502 120.209 115.700 0.012 0.000 2.523 121 S HA 0.641 5.305 4.470 0.324 0.000 0.275 121 S C -0.309 174.292 174.600 0.002 0.000 1.281 121 S CA 0.241 58.439 58.200 -0.004 0.000 1.050 121 S CB 0.669 63.869 63.200 -0.001 0.000 0.937 121 S HN 1.156 nan 8.310 nan 0.000 0.492 122 S N 3.333 119.030 115.700 -0.005 0.000 2.592 122 S HA 0.367 5.032 4.470 0.324 0.000 0.275 122 S C -1.212 173.386 174.600 -0.003 0.000 1.169 122 S CA -0.600 57.599 58.200 -0.001 0.000 0.958 122 S CB 0.649 63.856 63.200 0.010 0.000 1.095 122 S HN 0.845 nan 8.310 nan 0.000 0.471 123 D N 2.935 123.332 120.400 -0.005 0.000 2.837 123 D HA -0.170 4.664 4.640 0.324 0.000 0.230 123 D C 0.886 177.185 176.300 -0.003 0.000 1.152 123 D CA 2.204 56.202 54.000 -0.004 0.000 0.736 123 D CB -1.422 39.378 40.800 -0.000 0.000 1.084 123 D HN 1.557 nan 8.370 nan 0.000 0.429 124 G N -0.370 108.426 108.800 -0.007 0.000 2.157 124 G HA2 -0.299 3.855 3.960 0.324 0.000 0.239 124 G HA3 -0.299 3.855 3.960 0.324 0.000 0.239 124 G C 0.214 175.124 174.900 0.016 0.000 0.982 124 G CA 0.844 45.941 45.100 -0.004 0.000 0.650 124 G HN 0.790 nan 8.290 nan 0.000 0.527 125 K N -1.423 118.985 120.400 0.013 0.000 2.499 125 K HA 0.786 5.301 4.320 0.324 0.000 0.277 125 K C -0.928 175.672 176.600 -0.001 0.000 1.025 125 K CA -1.063 55.240 56.287 0.027 0.000 0.900 125 K CB 1.829 34.345 32.500 0.026 0.000 1.494 125 K HN 0.244 nan 8.250 nan 0.000 0.442 126 V N 1.938 121.846 119.914 -0.009 0.000 2.407 126 V HA 0.234 4.548 4.120 0.324 0.000 0.278 126 V C -0.371 175.623 176.094 -0.168 0.000 1.037 126 V CA -0.562 61.671 62.300 -0.111 0.000 0.900 126 V CB 1.143 32.876 31.823 -0.151 0.000 0.983 126 V HN 0.619 nan 8.190 nan 0.000 0.459 127 E N 2.973 123.045 120.200 -0.214 0.000 2.191 127 E HA 0.453 4.998 4.350 0.324 0.000 0.278 127 E C -1.103 175.258 176.600 -0.399 0.000 0.972 127 E CA -0.579 55.670 56.400 -0.252 0.000 0.804 127 E CB 1.727 31.323 29.700 -0.172 0.000 1.110 127 E HN 0.682 nan 8.360 nan 0.000 0.394 128 H N 1.414 120.325 119.070 -0.264 0.000 2.708 128 H HA 0.282 5.035 4.556 0.328 0.000 0.320 128 H C -1.059 174.106 175.328 -0.272 0.000 0.991 128 H CA -0.379 55.577 56.048 -0.152 0.000 1.243 128 H CB 0.520 30.229 29.762 -0.089 0.000 1.446 128 H HN 0.353 nan 8.280 nan 0.000 0.502 129 Y N 2.065 122.385 120.300 0.034 0.000 2.478 129 Y HA 0.258 4.989 4.550 0.302 0.000 0.329 129 Y C 0.523 176.430 175.900 0.012 0.000 0.967 129 Y CA -0.841 57.248 58.100 -0.018 0.000 1.255 129 Y CB 0.791 39.181 38.460 -0.116 0.000 1.103 129 Y HN 0.444 nan 8.280 nan 0.000 0.497 130 R N 2.730 123.314 120.500 0.139 0.000 2.347 130 R HA 0.336 4.871 4.340 0.324 0.000 0.304 130 R C -0.642 175.712 176.300 0.090 0.000 1.072 130 R CA -0.433 55.739 56.100 0.119 0.000 0.980 130 R CB 0.242 30.592 30.300 0.083 0.000 0.986 130 R HN 0.581 nan 8.270 nan 0.000 0.448 131 I N 5.601 126.230 120.570 0.099 0.000 2.752 131 I HA 0.011 4.375 4.170 0.324 0.000 0.287 131 I C 0.699 176.810 176.117 -0.010 0.000 1.188 131 I CA 0.839 62.149 61.300 0.018 0.000 1.427 131 I CB 0.712 38.744 38.000 0.053 0.000 1.365 131 I HN 0.620 nan 8.210 nan 0.000 0.585 132 M N 5.298 124.830 119.600 -0.114 0.000 2.664 132 M HA 0.552 5.226 4.480 0.324 0.000 0.314 132 M C -1.826 174.349 176.300 -0.208 0.000 1.200 132 M CA -0.730 54.518 55.300 -0.087 0.000 0.916 132 M CB 1.948 34.458 32.600 -0.149 0.000 1.717 132 M HN 0.288 nan 8.290 nan 0.000 0.470 133 Y N 0.508 120.797 120.300 -0.018 0.000 2.328 133 Y HA 0.448 5.194 4.550 0.328 0.000 0.337 133 Y C -0.801 175.218 175.900 0.198 0.000 0.966 133 Y CA -0.289 57.853 58.100 0.071 0.000 1.136 133 Y CB 1.266 39.777 38.460 0.085 0.000 1.170 133 Y HN 0.694 nan 8.280 nan 0.000 0.470 134 H N 2.072 121.316 119.070 0.291 0.000 2.708 134 H HA 0.510 5.265 4.556 0.331 0.000 0.320 134 H C 0.179 175.582 175.328 0.125 0.000 0.991 134 H CA -0.658 55.504 56.048 0.190 0.000 1.243 134 H CB 1.485 31.363 29.762 0.195 0.000 1.446 134 H HN 0.960 nan 8.280 nan 0.000 0.502 135 A N 2.953 125.898 122.820 0.208 0.000 2.640 135 A HA -0.299 4.216 4.320 0.324 0.000 0.300 135 A C 1.340 179.014 177.584 0.150 0.000 1.499 135 A CA 1.030 53.141 52.037 0.123 0.000 0.759 135 A CB -2.079 16.953 19.000 0.053 0.000 1.048 135 A HN 0.962 nan 8.150 nan 0.000 0.450 136 S N -2.634 113.199 115.700 0.221 0.000 2.929 136 S HA -0.196 4.469 4.470 0.324 0.000 0.271 136 S C 0.399 175.190 174.600 0.318 0.000 1.295 136 S CA 1.901 60.269 58.200 0.280 0.000 1.277 136 S CB -0.726 62.580 63.200 0.177 0.000 1.557 136 S HN 1.075 nan 8.310 nan 0.000 0.666 137 K N 1.019 121.575 120.400 0.261 0.000 2.172 137 K HA 0.586 5.100 4.320 0.324 0.000 0.276 137 K C -0.191 176.536 176.600 0.212 0.000 1.013 137 K CA -0.432 55.998 56.287 0.239 0.000 0.913 137 K CB 0.693 33.319 32.500 0.209 0.000 1.055 137 K HN 0.131 nan 8.250 nan 0.000 0.461 138 L N 0.948 122.231 121.223 0.101 0.000 2.334 138 L HA 0.392 4.926 4.340 0.324 0.000 0.277 138 L C 0.555 177.395 176.870 -0.049 0.000 1.075 138 L CA 0.193 54.970 54.840 -0.105 0.000 0.804 138 L CB 1.437 43.427 42.059 -0.115 0.000 1.174 138 L HN 0.661 nan 8.230 nan 0.000 0.438 139 S N 1.698 117.247 115.700 -0.251 0.000 2.570 139 S HA 0.620 5.284 4.470 0.324 0.000 0.270 139 S C 0.207 174.683 174.600 -0.208 0.000 1.149 139 S CA -0.660 57.325 58.200 -0.358 0.000 0.837 139 S CB 1.113 63.664 63.200 -1.081 0.000 1.124 139 S HN 0.533 nan 8.310 nan 0.000 0.465 140 I N 0.262 120.763 120.570 -0.115 0.000 4.082 140 I HA 0.488 4.853 4.170 0.324 0.000 0.337 140 I C 0.404 176.491 176.117 -0.049 0.000 1.352 140 I CA -0.161 61.094 61.300 -0.076 0.000 1.097 140 I CB 0.201 38.138 38.000 -0.104 0.000 1.048 140 I HN 0.523 nan 8.210 nan 0.000 0.393 141 D N 0.299 120.643 120.400 -0.093 0.000 2.516 141 D HA 0.009 4.844 4.640 0.324 0.000 0.241 141 D C 0.515 176.791 176.300 -0.040 0.000 1.246 141 D CA -0.047 53.933 54.000 -0.034 0.000 0.808 141 D CB -0.197 40.607 40.800 0.007 0.000 1.147 141 D HN 0.378 nan 8.370 nan 0.000 0.527 142 E N -0.281 119.839 120.200 -0.133 0.000 3.170 142 E HA -0.240 4.305 4.350 0.324 0.000 0.284 142 E C 0.441 177.127 176.600 0.144 0.000 0.967 142 E CA 1.123 57.548 56.400 0.043 0.000 0.919 142 E CB -0.814 28.999 29.700 0.189 0.000 1.469 142 E HN 0.488 nan 8.360 nan 0.000 0.444 143 E N -0.530 119.666 120.200 -0.007 0.000 2.419 143 E HA 0.113 4.657 4.350 0.324 0.000 0.197 143 E C 0.655 177.278 176.600 0.038 0.000 0.920 143 E CA 0.573 57.016 56.400 0.070 0.000 1.085 143 E CB 0.689 30.410 29.700 0.035 0.000 1.084 143 E HN 0.023 nan 8.360 nan 0.000 0.490 144 V N 2.200 122.019 119.914 -0.159 0.000 2.435 144 V HA 0.344 4.658 4.120 0.324 0.000 0.290 144 V C -0.956 174.775 176.094 -0.605 0.000 1.030 144 V CA -0.552 61.567 62.300 -0.302 0.000 0.881 144 V CB 0.748 32.377 31.823 -0.324 0.000 0.983 144 V HN 0.092 nan 8.190 nan 0.000 0.445 145 Y N 3.470 123.363 120.300 -0.678 0.000 2.536 145 Y HA 0.801 5.550 4.550 0.332 0.000 0.347 145 Y C -0.508 174.817 175.900 -0.959 0.000 1.000 145 Y CA -0.866 56.889 58.100 -0.574 0.000 1.051 145 Y CB 2.236 40.547 38.460 -0.248 0.000 1.259 145 Y HN 0.527 nan 8.280 nan 0.000 0.468 146 F N -0.528 119.454 119.950 0.054 0.000 2.613 146 F HA 0.387 5.129 4.527 0.359 0.000 0.314 146 F C 0.884 176.710 175.800 0.044 0.000 1.075 146 F CA -1.005 56.996 58.000 0.002 0.000 0.945 146 F CB 1.877 40.847 39.000 -0.050 0.000 1.310 146 F HN 0.463 nan 8.300 nan 0.000 0.467 147 E N 0.459 120.788 120.200 0.216 0.000 2.107 147 E HA -0.052 4.493 4.350 0.324 0.000 0.191 147 E C -0.016 176.687 176.600 0.172 0.000 0.982 147 E CA 0.792 57.289 56.400 0.162 0.000 0.809 147 E CB 0.158 29.929 29.700 0.119 0.000 0.756 147 E HN 0.622 nan 8.360 nan 0.000 0.459 148 N N -1.317 117.483 118.700 0.167 0.000 2.853 148 N HA 0.042 4.976 4.740 0.324 0.000 0.258 148 N C 0.291 175.835 175.510 0.056 0.000 1.444 148 N CA -0.549 52.577 53.050 0.128 0.000 0.837 148 N CB 1.269 39.820 38.487 0.108 0.000 1.489 148 N HN -0.101 nan 8.380 nan 0.000 0.529 149 L N 0.702 121.941 121.223 0.026 0.000 2.141 149 L HA 0.121 4.655 4.340 0.324 0.000 0.209 149 L C 2.314 179.140 176.870 -0.073 0.000 1.094 149 L CA 1.537 56.334 54.840 -0.072 0.000 0.763 149 L CB -0.547 41.412 42.059 -0.167 0.000 0.908 149 L HN 0.687 nan 8.230 nan 0.000 0.437 150 M N -1.446 118.184 119.600 0.050 0.000 2.175 150 M HA -0.214 4.461 4.480 0.324 0.000 0.264 150 M C 2.211 178.504 176.300 -0.010 0.000 1.063 150 M CA 1.631 57.013 55.300 0.136 0.000 1.119 150 M CB -0.342 32.358 32.600 0.167 0.000 1.377 150 M HN 0.316 nan 8.290 nan 0.000 0.415 151 Q N 0.368 120.142 119.800 -0.043 0.000 2.084 151 Q HA -0.158 4.376 4.340 0.324 0.000 0.202 151 Q C 2.174 177.917 176.000 -0.428 0.000 0.978 151 Q CA 1.280 57.044 55.803 -0.065 0.000 0.844 151 Q CB -0.265 28.544 28.738 0.118 0.000 0.898 151 Q HN 0.530 nan 8.270 nan 0.000 0.426 152 L N 0.215 120.940 121.223 -0.830 0.000 2.012 152 L HA -0.204 4.331 4.340 0.324 0.000 0.210 152 L C 2.174 178.652 176.870 -0.652 0.000 1.073 152 L CA 1.084 55.070 54.840 -1.423 0.000 0.748 152 L CB -0.178 41.328 42.059 -0.921 0.000 0.891 152 L HN 0.052 nan 8.230 nan 0.000 0.431 153 V N 0.084 119.694 119.914 -0.506 0.000 2.343 153 V HA -0.309 4.005 4.120 0.324 0.000 0.247 153 V C 2.469 178.350 176.094 -0.354 0.000 1.051 153 V CA 2.099 64.080 62.300 -0.531 0.000 1.036 153 V CB -0.641 30.596 31.823 -0.976 0.000 0.654 153 V HN 0.597 nan 8.190 nan 0.000 0.451 154 E N -0.037 120.032 120.200 -0.219 0.000 2.070 154 E HA -0.357 4.187 4.350 0.324 0.000 0.197 154 E C 2.196 178.719 176.600 -0.129 0.000 1.004 154 E CA 2.168 58.504 56.400 -0.108 0.000 0.805 154 E CB -0.272 29.413 29.700 -0.026 0.000 0.744 154 E HN 0.795 nan 8.360 nan 0.000 0.451 155 H N -0.977 117.935 119.070 -0.262 0.000 2.290 155 H HA -0.167 4.579 4.556 0.316 0.000 0.298 155 H C 1.501 176.621 175.328 -0.347 0.000 1.087 155 H CA 2.345 58.224 56.048 -0.280 0.000 1.291 155 H CB -0.335 29.258 29.762 -0.281 0.000 1.369 155 H HN 0.296 nan 8.280 nan 0.000 0.492 156 Y N -0.769 119.365 120.300 -0.277 0.000 2.544 156 Y HA -0.041 4.703 4.550 0.323 0.000 0.286 156 Y C 2.479 178.146 175.900 -0.388 0.000 1.141 156 Y CA 0.827 58.715 58.100 -0.352 0.000 1.299 156 Y CB 0.237 38.474 38.460 -0.371 0.000 1.030 156 Y HN 0.243 nan 8.280 nan 0.000 0.543 157 T N -1.364 113.037 114.554 -0.255 0.000 2.821 157 T HA -0.191 4.353 4.350 0.324 0.000 0.267 157 T C 2.120 176.718 174.700 -0.170 0.000 1.046 157 T CA 1.704 63.665 62.100 -0.232 0.000 1.139 157 T CB -0.212 68.557 68.868 -0.165 0.000 0.871 157 T HN 0.316 nan 8.240 nan 0.000 0.454 158 S N 0.217 115.798 115.700 -0.198 0.000 2.441 158 S HA 0.073 4.738 4.470 0.324 0.000 0.224 158 S C -0.250 174.240 174.600 -0.184 0.000 1.043 158 S CA 0.157 58.257 58.200 -0.167 0.000 0.948 158 S CB 0.062 63.160 63.200 -0.169 0.000 0.810 158 S HN 0.480 nan 8.310 nan 0.000 0.504 159 D N -0.645 119.594 120.400 -0.269 0.000 2.756 159 D HA 0.637 5.471 4.640 0.324 0.000 0.226 159 D C 0.330 176.535 176.300 -0.159 0.000 1.186 159 D CA -0.075 53.798 54.000 -0.212 0.000 0.845 159 D CB 1.695 42.355 40.800 -0.232 0.000 1.610 159 D HN 0.117 nan 8.370 nan 0.000 0.465 160 A N 1.290 124.066 122.820 -0.073 0.000 1.940 160 A HA -0.101 4.413 4.320 0.324 0.000 0.219 160 A C 1.122 178.770 177.584 0.105 0.000 1.176 160 A CA 1.308 53.345 52.037 -0.001 0.000 0.631 160 A CB -0.502 18.484 19.000 -0.023 0.000 0.814 160 A HN 0.764 nan 8.150 nan 0.000 0.446 161 D N -2.031 118.393 120.400 0.040 0.000 2.740 161 D HA -0.138 4.697 4.640 0.324 0.000 0.231 161 D C 1.042 177.438 176.300 0.161 0.000 1.194 161 D CA 1.843 55.904 54.000 0.102 0.000 0.673 161 D CB -1.494 39.385 40.800 0.131 0.000 0.995 161 D HN 1.382 nan 8.370 nan 0.000 0.411 162 G N -1.174 107.673 108.800 0.079 0.000 2.225 162 G HA2 -0.339 3.816 3.960 0.324 0.000 0.254 162 G HA3 -0.339 3.816 3.960 0.324 0.000 0.254 162 G C 0.414 175.321 174.900 0.013 0.000 0.988 162 G CA 0.368 45.501 45.100 0.055 0.000 0.625 162 G HN 0.587 nan 8.290 nan 0.000 0.527 163 L N 1.221 122.415 121.223 -0.048 0.000 2.474 163 L HA 0.419 4.953 4.340 0.324 0.000 0.259 163 L C 2.591 179.428 176.870 -0.056 0.000 1.232 163 L CA 0.532 55.244 54.840 -0.213 0.000 0.821 163 L CB 0.679 42.472 42.059 -0.443 0.000 1.108 163 L HN 0.753 nan 8.230 nan 0.000 0.495 164 C N -1.540 117.770 119.300 0.016 0.000 2.432 164 C HA 0.140 4.794 4.460 0.324 0.000 0.280 164 C C 1.065 176.051 174.990 -0.005 0.000 1.353 164 C CA 0.453 59.496 59.018 0.041 0.000 1.766 164 C CB -1.256 26.542 27.740 0.096 0.000 1.924 164 C HN 0.835 nan 8.230 nan 0.000 0.509 165 T N -0.936 113.590 114.554 -0.047 0.000 2.885 165 T HA 0.384 4.928 4.350 0.324 0.000 0.322 165 T C -0.950 173.685 174.700 -0.109 0.000 1.387 165 T CA -0.615 61.450 62.100 -0.058 0.000 1.041 165 T CB 1.026 69.870 68.868 -0.040 0.000 1.287 165 T HN 0.492 nan 8.240 nan 0.000 0.491 166 R N 1.588 122.030 120.500 -0.096 0.000 2.756 166 R HA 0.243 4.778 4.340 0.324 0.000 0.264 166 R C -0.037 176.143 176.300 -0.200 0.000 1.026 166 R CA -0.039 55.981 56.100 -0.134 0.000 1.121 166 R CB 0.142 30.379 30.300 -0.104 0.000 0.999 166 R HN 0.483 nan 8.270 nan 0.000 0.449 167 L N 4.647 125.665 121.223 -0.342 0.000 2.334 167 L HA 0.126 4.660 4.340 0.324 0.000 0.286 167 L C 1.115 177.828 176.870 -0.263 0.000 1.108 167 L CA -0.026 54.451 54.840 -0.606 0.000 0.875 167 L CB 0.200 41.437 42.059 -1.371 0.000 1.246 167 L HN 0.670 nan 8.230 nan 0.000 0.439 168 I N 1.325 121.894 120.570 -0.003 0.000 2.494 168 I HA 0.011 4.375 4.170 0.324 0.000 0.250 168 I C 1.058 177.296 176.117 0.201 0.000 1.112 168 I CA 0.811 62.157 61.300 0.078 0.000 1.438 168 I CB 0.190 38.218 38.000 0.047 0.000 1.111 168 I HN 0.474 nan 8.210 nan 0.000 0.431 169 K N 1.916 122.505 120.400 0.315 0.000 2.613 169 K HA 0.361 4.875 4.320 0.324 0.000 0.248 169 K C -2.721 173.944 176.600 0.108 0.000 0.959 169 K CA -1.901 54.513 56.287 0.210 0.000 0.855 169 K CB 2.019 34.584 32.500 0.108 0.000 1.143 169 K HN -0.263 nan 8.250 nan 0.000 0.437 170 P HA -0.023 nan 4.420 nan 0.000 0.265 170 P C -1.268 175.912 177.300 -0.200 0.000 1.193 170 P CA -0.268 62.552 63.100 -0.467 0.000 0.765 170 P CB 0.527 32.137 31.700 -0.150 0.000 0.823 171 K N 4.066 124.340 120.400 -0.210 0.000 2.292 171 K HA 0.185 4.699 4.320 0.324 0.000 0.290 171 K C -0.919 175.743 176.600 0.103 0.000 1.083 171 K CA -0.202 56.065 56.287 -0.033 0.000 0.918 171 K CB -0.500 31.969 32.500 -0.051 0.000 1.089 171 K HN 0.123 nan 8.250 nan 0.000 0.473 172 V N 6.296 126.237 119.914 0.046 0.000 2.479 172 V HA 0.049 4.364 4.120 0.324 0.000 0.281 172 V C 0.619 176.679 176.094 -0.056 0.000 1.031 172 V CA -0.475 61.824 62.300 -0.001 0.000 1.038 172 V CB 0.363 32.170 31.823 -0.026 0.000 0.981 172 V HN 0.848 nan 8.190 nan 0.000 0.478 173 M N 6.224 125.667 119.600 -0.262 0.000 2.290 173 M HA 0.106 4.781 4.480 0.324 0.000 0.356 173 M C -0.010 176.130 176.300 -0.268 0.000 1.448 173 M CA 0.884 55.843 55.300 -0.569 0.000 0.993 173 M CB -0.505 31.727 32.600 -0.614 0.000 1.934 173 M HN 0.753 nan 8.290 nan 0.000 0.461 174 E N 0.000 120.075 120.200 -0.209 0.000 2.725 174 E HA 0.000 4.544 4.350 0.324 0.000 0.291 174 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 174 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440