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 3oar_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.060 176.300 -0.400 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.179 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.079 0.000 1.302 2 R N 1.004 121.294 120.500 -0.349 0.000 2.272 2 R HA 0.319 4.659 4.340 0.000 0.000 0.334 2 R C -1.080 174.800 176.300 -0.701 0.000 1.117 2 R CA 0.406 56.185 56.100 -0.535 0.000 0.966 2 R CB -0.572 29.469 30.300 -0.432 0.000 1.049 2 R HN 0.413 nan 8.270 nan 0.000 0.477 3 H N 2.416 121.195 119.070 -0.486 0.000 2.730 3 H HA 0.216 4.772 4.556 0.000 0.000 0.376 3 H C -0.537 174.448 175.328 -0.572 0.000 1.299 3 H CA 0.237 56.045 56.048 -0.399 0.000 1.447 3 H CB 0.479 30.090 29.762 -0.252 0.000 1.493 3 H HN 0.455 nan 8.280 nan 0.000 0.619 4 Y N -1.311 119.078 120.300 0.148 0.000 2.713 4 Y HA 0.167 4.717 4.550 0.000 0.000 0.335 4 Y C -0.877 175.081 175.900 0.098 0.000 1.222 4 Y CA -1.115 57.045 58.100 0.101 0.000 1.061 4 Y CB 1.790 40.301 38.460 0.085 0.000 1.314 4 Y HN 0.662 nan 8.280 nan 0.000 0.453 5 E N 1.890 122.272 120.200 0.304 0.000 2.373 5 E HA 0.576 4.926 4.350 0.000 0.000 0.251 5 E C -1.719 174.990 176.600 0.182 0.000 0.923 5 E CA -0.421 56.104 56.400 0.208 0.000 0.798 5 E CB 0.742 30.541 29.700 0.165 0.000 1.303 5 E HN 0.488 nan 8.360 nan 0.000 0.412 6 I N 2.844 123.532 120.570 0.197 0.000 2.834 6 I HA 0.386 4.556 4.170 0.000 0.000 0.305 6 I C -0.239 175.987 176.117 0.182 0.000 1.008 6 I CA -0.664 60.762 61.300 0.210 0.000 1.273 6 I CB 1.631 39.814 38.000 0.304 0.000 1.432 6 I HN 0.342 nan 8.210 nan 0.000 0.557 7 V N 5.953 125.951 119.914 0.139 0.000 2.739 7 V HA 0.537 4.657 4.120 0.000 0.000 0.293 7 V C -1.503 174.531 176.094 -0.100 0.000 1.199 7 V CA -0.491 61.803 62.300 -0.009 0.000 0.931 7 V CB 1.034 32.821 31.823 -0.061 0.000 1.052 7 V HN 0.606 nan 8.190 nan 0.000 0.441 8 F N 4.584 124.369 119.950 -0.274 0.000 2.575 8 F HA 0.931 5.458 4.527 0.000 0.000 0.330 8 F C -0.566 174.979 175.800 -0.425 0.000 1.056 8 F CA -1.337 56.404 58.000 -0.433 0.000 0.964 8 F CB 2.128 40.763 39.000 -0.608 0.000 1.258 8 F HN 0.388 nan 8.300 nan 0.000 0.484 9 M N 3.122 122.580 119.600 -0.238 0.000 2.151 9 M HA 0.552 5.032 4.480 0.000 0.000 0.290 9 M C -1.509 174.769 176.300 -0.037 0.000 0.965 9 M CA -0.760 54.365 55.300 -0.291 0.000 0.930 9 M CB 2.128 34.484 32.600 -0.408 0.000 1.560 9 M HN 0.471 nan 8.290 nan 0.000 0.438 10 V N 0.493 120.448 119.914 0.069 0.000 2.732 10 V HA 0.341 4.461 4.120 0.000 0.000 0.310 10 V C -0.009 176.205 176.094 0.200 0.000 1.053 10 V CA -0.848 61.548 62.300 0.160 0.000 0.957 10 V CB 1.712 33.669 31.823 0.223 0.000 1.018 10 V HN 0.798 nan 8.190 nan 0.000 0.452 11 H N 5.749 124.859 119.070 0.068 0.000 2.929 11 H HA 0.095 4.651 4.556 0.000 0.000 0.317 11 H C -1.386 173.982 175.328 0.068 0.000 1.031 11 H CA -1.590 54.489 56.048 0.051 0.000 1.466 11 H CB 1.599 31.381 29.762 0.034 0.000 1.482 11 H HN 0.435 nan 8.280 nan 0.000 0.561 12 P HA -0.207 nan 4.420 nan 0.000 0.219 12 P C 0.746 177.958 177.300 -0.147 0.000 1.144 12 P CA 1.045 64.144 63.100 -0.002 0.000 0.806 12 P CB 0.404 32.120 31.700 0.027 0.000 0.771 13 D N 0.000 120.130 120.400 -0.450 0.000 2.103 13 D HA -0.144 4.496 4.640 0.000 0.000 0.190 13 D C 1.425 177.625 176.300 -0.167 0.000 0.997 13 D CA 1.269 55.019 54.000 -0.417 0.000 0.833 13 D CB -0.395 39.952 40.800 -0.755 0.000 0.961 13 D HN 0.203 nan 8.370 nan 0.000 0.447 14 Q N -0.156 119.592 119.800 -0.087 0.000 2.341 14 Q HA 0.189 4.529 4.340 0.000 0.000 0.325 14 Q C 0.584 176.629 176.000 0.074 0.000 0.920 14 Q CA -0.051 55.760 55.803 0.013 0.000 1.065 14 Q CB 0.923 29.691 28.738 0.050 0.000 1.218 14 Q HN 0.010 nan 8.270 nan 0.000 0.434 15 S N 1.442 117.187 115.700 0.075 0.000 2.562 15 S HA -0.061 4.409 4.470 0.000 0.000 0.221 15 S C 1.348 176.047 174.600 0.164 0.000 0.975 15 S CA 0.269 58.571 58.200 0.171 0.000 0.918 15 S CB 0.321 63.572 63.200 0.084 0.000 0.772 15 S HN 0.420 nan 8.310 nan 0.000 0.531 16 E N 0.327 120.577 120.200 0.083 0.000 2.476 16 E HA 0.022 4.372 4.350 0.000 0.000 0.191 16 E C 0.943 177.584 176.600 0.069 0.000 1.064 16 E CA 0.234 56.674 56.400 0.067 0.000 0.866 16 E CB -0.194 29.525 29.700 0.031 0.000 0.952 16 E HN 0.575 nan 8.360 nan 0.000 0.492 17 Q N 0.124 119.974 119.800 0.084 0.000 2.319 17 Q HA 0.137 4.477 4.340 0.000 0.000 0.209 17 Q C 1.876 177.904 176.000 0.047 0.000 0.884 17 Q CA -0.061 55.775 55.803 0.055 0.000 0.938 17 Q CB 0.818 29.587 28.738 0.052 0.000 1.098 17 Q HN 0.073 nan 8.270 nan 0.000 0.517 18 V N 2.309 122.280 119.914 0.095 0.000 2.237 18 V HA -0.171 3.949 4.120 0.000 0.000 0.245 18 V C -0.881 175.228 176.094 0.026 0.000 1.046 18 V CA 2.049 64.392 62.300 0.071 0.000 1.007 18 V CB -1.186 30.647 31.823 0.017 0.000 0.638 18 V HN 0.316 nan 8.190 nan 0.000 0.445 19 P HA -0.097 nan 4.420 nan 0.000 0.225 19 P C 1.527 178.818 177.300 -0.015 0.000 1.148 19 P CA 1.898 65.011 63.100 0.023 0.000 0.779 19 P CB -0.209 31.515 31.700 0.040 0.000 0.780 20 G N -0.440 108.344 108.800 -0.027 0.000 2.426 20 G HA2 -0.101 3.860 3.960 0.000 0.000 0.214 20 G HA3 -0.101 3.860 3.960 0.000 0.000 0.214 20 G C 1.589 176.404 174.900 -0.143 0.000 1.156 20 G CA 0.323 45.390 45.100 -0.055 0.000 0.802 20 G HN 0.154 nan 8.290 nan 0.000 0.534 21 M N 0.437 119.911 119.600 -0.209 0.000 2.132 21 M HA 0.033 4.513 4.480 0.000 0.000 0.263 21 M C 2.408 178.269 176.300 -0.733 0.000 1.065 21 M CA 0.867 55.843 55.300 -0.540 0.000 1.122 21 M CB -0.266 32.052 32.600 -0.470 0.000 1.365 21 M HN 0.101 nan 8.290 nan 0.000 0.411 22 I N 1.076 121.469 120.570 -0.295 0.000 2.052 22 I HA -0.313 3.857 4.170 0.000 0.000 0.235 22 I C 2.390 178.457 176.117 -0.084 0.000 1.046 22 I CA 2.210 63.443 61.300 -0.111 0.000 1.308 22 I CB -1.930 36.084 38.000 0.023 0.000 1.031 22 I HN 0.470 nan 8.210 nan 0.000 0.395 23 E N 1.323 121.488 120.200 -0.057 0.000 2.233 23 E HA -0.289 4.061 4.350 0.000 0.000 0.199 23 E C 2.310 178.901 176.600 -0.016 0.000 1.004 23 E CA 1.600 57.988 56.400 -0.019 0.000 0.819 23 E CB -0.466 29.224 29.700 -0.015 0.000 0.738 23 E HN 0.480 nan 8.360 nan 0.000 0.478 24 R N -0.344 120.107 120.500 -0.081 0.000 2.127 24 R HA -0.027 4.313 4.340 0.000 0.000 0.217 24 R C 1.698 178.099 176.300 0.168 0.000 1.074 24 R CA 1.027 57.119 56.100 -0.013 0.000 0.991 24 R CB -0.025 30.222 30.300 -0.088 0.000 0.895 24 R HN 0.393 nan 8.270 nan 0.000 0.450 25 Y N -0.530 119.778 120.300 0.013 0.000 2.448 25 Y HA -0.067 4.483 4.550 0.000 0.000 0.289 25 Y C 2.631 178.547 175.900 0.026 0.000 1.114 25 Y CA 0.648 58.751 58.100 0.006 0.000 1.235 25 Y CB 0.208 38.676 38.460 0.013 0.000 1.045 25 Y HN 0.253 nan 8.280 nan 0.000 0.554 26 T N -1.362 113.300 114.554 0.181 0.000 2.737 26 T HA -0.138 4.212 4.350 0.000 0.000 0.265 26 T C 1.925 176.677 174.700 0.087 0.000 1.038 26 T CA 0.952 63.123 62.100 0.118 0.000 1.144 26 T CB -0.557 68.361 68.868 0.083 0.000 0.866 26 T HN 0.242 nan 8.240 nan 0.000 0.434 27 A N 0.803 123.668 122.820 0.075 0.000 2.239 27 A HA 0.626 4.946 4.320 0.000 0.000 0.209 27 A C 2.365 179.985 177.584 0.059 0.000 1.171 27 A CA 1.084 53.154 52.037 0.055 0.000 0.768 27 A CB -0.893 18.131 19.000 0.041 0.000 0.790 27 A HN 0.770 nan 8.150 nan 0.000 0.478 28 A N -0.961 121.909 122.820 0.083 0.000 1.993 28 A HA 0.356 4.676 4.320 0.000 0.000 0.207 28 A C 1.689 179.296 177.584 0.039 0.000 1.224 28 A CA 0.694 52.766 52.037 0.059 0.000 0.749 28 A CB -0.147 18.898 19.000 0.075 0.000 0.884 28 A HN 0.321 nan 8.150 nan 0.000 0.467 29 I N -0.134 120.473 120.570 0.062 0.000 2.296 29 I HA -0.060 4.110 4.170 0.000 0.000 0.242 29 I C 2.096 178.246 176.117 0.055 0.000 1.087 29 I CA 1.803 63.139 61.300 0.060 0.000 1.393 29 I CB -0.604 37.450 38.000 0.089 0.000 1.093 29 I HN 0.158 nan 8.210 nan 0.000 0.421 30 T N 0.074 114.662 114.554 0.056 0.000 3.118 30 T HA 0.040 4.390 4.350 0.000 0.000 0.260 30 T C 1.668 176.387 174.700 0.032 0.000 1.139 30 T CA 0.911 63.036 62.100 0.042 0.000 1.085 30 T CB -0.460 68.430 68.868 0.037 0.000 0.934 30 T HN 0.470 nan 8.240 nan 0.000 0.518 31 G N 0.365 109.185 108.800 0.034 0.000 2.920 31 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 31 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 31 G C 0.820 175.730 174.900 0.017 0.000 1.159 31 G CA 0.392 45.507 45.100 0.025 0.000 0.784 31 G HN 0.521 nan 8.290 nan 0.000 0.535 32 A N -0.314 122.518 122.820 0.020 0.000 2.665 32 A HA 0.547 4.867 4.320 0.000 0.000 0.268 32 A C 0.247 177.843 177.584 0.020 0.000 1.044 32 A CA 0.039 52.085 52.037 0.015 0.000 0.993 32 A CB 0.443 19.448 19.000 0.009 0.000 1.229 32 A HN 0.102 nan 8.150 nan 0.000 0.576 33 E N -0.887 119.328 120.200 0.026 0.000 2.554 33 E HA -0.076 4.274 4.350 0.000 0.000 0.186 33 E C -0.030 176.594 176.600 0.040 0.000 1.411 33 E CA 1.194 57.611 56.400 0.029 0.000 0.678 33 E CB -1.601 28.111 29.700 0.021 0.000 1.130 33 E HN 1.193 nan 8.360 nan 0.000 0.393 34 G N 1.568 110.400 108.800 0.053 0.000 2.744 34 G HA2 0.482 4.442 3.960 0.000 0.000 0.286 34 G HA3 0.482 4.442 3.960 0.000 0.000 0.286 34 G C -0.659 174.297 174.900 0.094 0.000 1.497 34 G CA -1.068 44.078 45.100 0.076 0.000 1.070 34 G HN 0.025 nan 8.290 nan 0.000 0.539 35 K N 2.994 123.468 120.400 0.124 0.000 2.294 35 K HA 0.146 4.466 4.320 0.000 0.000 0.288 35 K C 0.255 176.976 176.600 0.201 0.000 1.072 35 K CA 0.062 56.429 56.287 0.134 0.000 0.960 35 K CB 1.007 33.633 32.500 0.210 0.000 1.043 35 K HN 0.417 nan 8.250 nan 0.000 0.455 36 I N 4.084 124.711 120.570 0.095 0.000 2.406 36 I HA -0.029 4.141 4.170 0.000 0.000 0.293 36 I C 0.762 176.906 176.117 0.044 0.000 1.101 36 I CA -0.113 61.251 61.300 0.106 0.000 1.334 36 I CB 0.105 38.154 38.000 0.080 0.000 1.421 36 I HN 0.609 nan 8.210 nan 0.000 0.513 37 H N 5.406 124.477 119.070 0.001 0.000 2.539 37 H HA 0.131 4.687 4.556 0.000 0.000 0.269 37 H C 0.100 175.422 175.328 -0.009 0.000 0.980 37 H CA 0.077 56.111 56.048 -0.023 0.000 1.152 37 H CB 0.215 29.930 29.762 -0.078 0.000 1.407 37 H HN 0.634 nan 8.280 nan 0.000 0.564 38 R N -1.160 119.398 120.500 0.096 0.000 2.829 38 R HA 0.441 4.781 4.340 0.000 0.000 0.284 38 R C -2.467 173.874 176.300 0.069 0.000 1.006 38 R CA -1.143 54.995 56.100 0.062 0.000 0.844 38 R CB 0.959 31.296 30.300 0.061 0.000 1.309 38 R HN -0.002 nan 8.270 nan 0.000 0.494 39 L N -0.315 120.939 121.223 0.051 0.000 2.902 39 L HA 0.508 4.848 4.340 0.000 0.000 0.261 39 L C -1.661 175.226 176.870 0.027 0.000 0.928 39 L CA -0.195 54.681 54.840 0.060 0.000 1.024 39 L CB 2.061 44.161 42.059 0.068 0.000 1.629 39 L HN 0.846 nan 8.230 nan 0.000 0.478 40 E N 2.517 122.732 120.200 0.024 0.000 2.404 40 E HA 0.577 4.927 4.350 0.000 0.000 0.264 40 E C -1.414 175.189 176.600 0.006 0.000 0.946 40 E CA -0.623 55.762 56.400 -0.026 0.000 0.806 40 E CB 2.289 31.920 29.700 -0.114 0.000 1.334 40 E HN 0.553 nan 8.360 nan 0.000 0.429 41 D N 0.096 120.492 120.400 -0.007 0.000 2.364 41 D HA 0.123 4.763 4.640 0.000 0.000 0.251 41 D C 0.054 176.439 176.300 0.141 0.000 1.282 41 D CA -0.413 53.627 54.000 0.067 0.000 0.927 41 D CB -0.183 40.661 40.800 0.073 0.000 1.267 41 D HN 0.364 nan 8.370 nan 0.000 0.531 42 W N 3.445 124.772 121.300 0.045 0.000 2.280 42 W HA -0.118 4.542 4.660 0.000 0.000 0.332 42 W C 1.609 178.168 176.519 0.067 0.000 1.300 42 W CA 2.488 59.856 57.345 0.039 0.000 1.274 42 W CB -0.413 29.063 29.460 0.027 0.000 1.141 42 W HN 0.682 nan 8.180 nan 0.000 0.474 43 G N -0.694 108.375 108.800 0.449 0.000 3.338 43 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 43 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 43 G C -0.097 174.888 174.900 0.141 0.000 1.053 43 G CA -0.639 44.674 45.100 0.355 0.000 0.852 43 G HN 0.280 nan 8.290 nan 0.000 0.545 44 R N 0.804 121.256 120.500 -0.079 0.000 3.599 44 R HA -0.169 4.171 4.340 0.000 0.000 0.144 44 R C 0.700 176.996 176.300 -0.007 0.000 0.500 44 R CA 1.549 57.605 56.100 -0.073 0.000 0.719 44 R CB -0.303 29.875 30.300 -0.203 0.000 1.491 44 R HN 0.781 nan 8.270 nan 0.000 0.404 45 R N 1.792 122.297 120.500 0.008 0.000 2.902 45 R HA 0.207 4.547 4.340 0.000 0.000 0.258 45 R C -0.713 175.518 176.300 -0.115 0.000 1.071 45 R CA -0.769 55.250 56.100 -0.136 0.000 1.024 45 R CB 1.118 31.127 30.300 -0.485 0.000 1.184 45 R HN 0.370 nan 8.270 nan 0.000 0.492 46 Q N 1.934 121.650 119.800 -0.142 0.000 2.279 46 Q HA 0.285 4.625 4.340 0.000 0.000 0.256 46 Q C -0.945 174.988 176.000 -0.111 0.000 0.937 46 Q CA -0.087 55.666 55.803 -0.082 0.000 0.933 46 Q CB 0.960 29.663 28.738 -0.057 0.000 1.189 46 Q HN 0.477 nan 8.270 nan 0.000 0.417 47 L N 2.247 123.437 121.223 -0.054 0.000 2.475 47 L HA 0.405 4.745 4.340 0.000 0.000 0.253 47 L C 0.743 177.561 176.870 -0.087 0.000 1.198 47 L CA 0.054 54.837 54.840 -0.096 0.000 0.814 47 L CB 0.638 42.625 42.059 -0.120 0.000 1.134 47 L HN 0.884 nan 8.230 nan 0.000 0.478 48 A N 0.757 123.488 122.820 -0.149 0.000 2.252 48 A HA 0.214 4.534 4.320 0.000 0.000 0.213 48 A C -0.192 177.467 177.584 0.124 0.000 1.188 48 A CA 0.295 52.330 52.037 -0.005 0.000 0.863 48 A CB 0.132 19.171 19.000 0.065 0.000 0.893 48 A HN 0.687 nan 8.150 nan 0.000 0.495 49 Y N -3.708 116.604 120.300 0.020 0.000 2.604 49 Y HA 0.625 5.175 4.550 0.000 0.000 0.331 49 Y C -3.200 172.687 175.900 -0.022 0.000 1.158 49 Y CA -3.196 54.912 58.100 0.013 0.000 1.056 49 Y CB 0.081 38.541 38.460 0.000 0.000 1.330 49 Y HN -0.132 nan 8.280 nan 0.000 0.457 50 P HA 0.170 nan 4.420 nan 0.000 0.264 50 P C -0.609 176.694 177.300 0.004 0.000 1.179 50 P CA 0.617 63.687 63.100 -0.051 0.000 0.763 50 P CB 0.896 32.588 31.700 -0.014 0.000 0.806 51 I N 2.757 123.256 120.570 -0.118 0.000 2.595 51 I HA 0.133 4.303 4.170 0.000 0.000 0.276 51 I C -0.285 175.761 176.117 -0.119 0.000 1.109 51 I CA -0.698 60.554 61.300 -0.080 0.000 1.084 51 I CB 0.708 38.636 38.000 -0.120 0.000 1.206 51 I HN 0.312 nan 8.210 nan 0.000 0.486 52 N N 5.523 124.169 118.700 -0.089 0.000 2.727 52 N HA -0.221 4.519 4.740 0.000 0.000 0.251 52 N C 0.901 176.336 175.510 -0.126 0.000 1.040 52 N CA 0.896 53.886 53.050 -0.100 0.000 0.712 52 N CB -0.704 37.710 38.487 -0.123 0.000 0.912 52 N HN 0.820 nan 8.380 nan 0.000 0.545 53 K N -2.164 118.154 120.400 -0.136 0.000 3.443 53 K HA -0.251 4.069 4.320 0.000 0.000 0.323 53 K C 0.214 176.560 176.600 -0.423 0.000 0.757 53 K CA 1.073 57.249 56.287 -0.185 0.000 1.417 53 K CB -0.953 31.508 32.500 -0.064 0.000 1.338 53 K HN 0.423 nan 8.250 nan 0.000 0.459 54 L N 2.415 123.464 121.223 -0.290 0.000 2.593 54 L HA -0.134 4.206 4.340 0.000 0.000 0.287 54 L C 1.699 178.318 176.870 -0.418 0.000 1.243 54 L CA 1.521 56.213 54.840 -0.246 0.000 0.890 54 L CB 0.095 42.061 42.059 -0.156 0.000 1.134 54 L HN 0.312 nan 8.230 nan 0.000 0.502 55 H N 2.367 121.443 119.070 0.010 0.000 3.241 55 H HA 0.231 4.787 4.556 0.000 0.000 0.260 55 H C 0.036 175.361 175.328 -0.006 0.000 1.084 55 H CA -0.094 55.951 56.048 -0.006 0.000 1.203 55 H CB 1.292 31.056 29.762 0.003 0.000 1.524 55 H HN 0.439 nan 8.280 nan 0.000 0.521 56 K N 0.514 120.984 120.400 0.116 0.000 2.409 56 K HA 0.770 5.090 4.320 0.000 0.000 0.252 56 K C -1.188 175.483 176.600 0.118 0.000 1.036 56 K CA -0.657 55.685 56.287 0.092 0.000 0.871 56 K CB 3.166 35.714 32.500 0.080 0.000 1.374 56 K HN 0.139 nan 8.250 nan 0.000 0.459 57 A N 0.463 123.379 122.820 0.160 0.000 2.585 57 A HA 0.342 4.662 4.320 0.000 0.000 0.299 57 A C -2.067 175.725 177.584 0.346 0.000 1.047 57 A CA -0.705 51.463 52.037 0.219 0.000 0.723 57 A CB 0.683 19.779 19.000 0.160 0.000 1.275 57 A HN 0.668 nan 8.150 nan 0.000 0.408 58 H N 1.715 120.881 119.070 0.159 0.000 2.864 58 H HA 0.534 5.090 4.556 0.000 0.000 0.281 58 H C -1.287 174.112 175.328 0.120 0.000 1.093 58 H CA 0.159 56.295 56.048 0.147 0.000 1.453 58 H CB -0.224 29.592 29.762 0.090 0.000 1.462 58 H HN 0.426 nan 8.280 nan 0.000 0.480 59 Y N 3.421 123.771 120.300 0.082 0.000 2.308 59 Y HA 0.347 4.897 4.550 0.000 0.000 0.329 59 Y C 0.026 175.790 175.900 -0.227 0.000 1.111 59 Y CA -0.608 57.402 58.100 -0.151 0.000 1.179 59 Y CB 1.289 39.670 38.460 -0.132 0.000 1.201 59 Y HN 0.314 nan 8.280 nan 0.000 0.483 60 V N 5.558 125.223 119.914 -0.415 0.000 2.462 60 V HA 0.177 4.297 4.120 0.000 0.000 0.288 60 V C -0.487 175.483 176.094 -0.206 0.000 1.020 60 V CA -0.920 61.133 62.300 -0.412 0.000 0.857 60 V CB 1.534 32.811 31.823 -0.911 0.000 1.013 60 V HN 0.559 nan 8.190 nan 0.000 0.431 61 L N 3.768 125.060 121.223 0.116 0.000 2.472 61 L HA 0.429 4.769 4.340 0.000 0.000 0.260 61 L C 0.455 177.412 176.870 0.146 0.000 1.209 61 L CA 0.810 55.752 54.840 0.170 0.000 0.817 61 L CB 1.481 43.690 42.059 0.249 0.000 1.106 61 L HN 0.866 nan 8.230 nan 0.000 0.479 62 M N 1.341 121.047 119.600 0.177 0.000 2.502 62 M HA 0.298 4.778 4.480 0.000 0.000 0.179 62 M C -0.813 175.590 176.300 0.170 0.000 2.051 62 M CA 0.130 55.550 55.300 0.200 0.000 1.204 62 M CB 0.207 32.969 32.600 0.271 0.000 1.391 62 M HN 0.672 nan 8.290 nan 0.000 0.615 63 N N -0.034 118.775 118.700 0.181 0.000 2.695 63 N HA -0.026 4.714 4.740 0.000 0.000 0.281 63 N C -0.894 174.717 175.510 0.168 0.000 1.648 63 N CA 0.758 53.904 53.050 0.161 0.000 1.250 63 N CB -0.635 37.921 38.487 0.116 0.000 0.876 63 N HN 0.511 nan 8.380 nan 0.000 0.473 64 V N -0.722 119.309 119.914 0.195 0.000 3.703 64 V HA 0.754 4.874 4.120 0.000 0.000 0.306 64 V C -0.025 176.177 176.094 0.181 0.000 1.407 64 V CA -0.388 62.029 62.300 0.194 0.000 0.974 64 V CB 2.258 34.205 31.823 0.207 0.000 1.188 64 V HN 0.512 nan 8.190 nan 0.000 0.477 65 E N 0.157 120.464 120.200 0.179 0.000 3.625 65 E HA 0.485 4.835 4.350 0.000 0.000 0.166 65 E C -0.001 176.661 176.600 0.103 0.000 0.978 65 E CA 0.002 56.484 56.400 0.137 0.000 1.429 65 E CB 1.175 30.974 29.700 0.164 0.000 1.100 65 E HN 1.058 nan 8.360 nan 0.000 0.428 66 A N 2.956 125.880 122.820 0.174 0.000 2.584 66 A HA 0.096 4.416 4.320 0.000 0.000 0.239 66 A C -2.045 175.606 177.584 0.112 0.000 1.043 66 A CA -0.513 51.621 52.037 0.161 0.000 0.756 66 A CB -0.352 18.782 19.000 0.222 0.000 0.963 66 A HN 0.001 nan 8.150 nan 0.000 0.511 67 P HA -0.015 nan 4.420 nan 0.000 0.267 67 P C 0.935 178.271 177.300 0.060 0.000 1.328 67 P CA -0.043 63.078 63.100 0.035 0.000 0.990 67 P CB 0.681 32.391 31.700 0.018 0.000 1.168 68 Q N 4.182 124.041 119.800 0.097 0.000 2.410 68 Q HA -0.354 3.986 4.340 0.000 0.000 0.227 68 Q C 1.116 177.152 176.000 0.061 0.000 1.099 68 Q CA 2.410 58.296 55.803 0.138 0.000 0.988 68 Q CB -1.857 26.935 28.738 0.090 0.000 1.051 68 Q HN 0.483 nan 8.270 nan 0.000 0.518 69 E N 0.523 120.735 120.200 0.021 0.000 2.172 69 E HA -0.225 4.125 4.350 0.000 0.000 0.213 69 E C 2.121 178.699 176.600 -0.037 0.000 1.051 69 E CA 2.484 58.877 56.400 -0.013 0.000 0.860 69 E CB -0.450 29.241 29.700 -0.015 0.000 0.755 69 E HN 0.637 nan 8.360 nan 0.000 0.462 70 V N -1.177 118.721 119.914 -0.025 0.000 3.306 70 V HA -0.004 4.116 4.120 0.000 0.000 0.264 70 V C 1.929 177.964 176.094 -0.099 0.000 1.149 70 V CA 0.643 62.908 62.300 -0.058 0.000 1.143 70 V CB -0.072 31.731 31.823 -0.033 0.000 0.767 70 V HN 0.076 nan 8.190 nan 0.000 0.476 71 I N 2.260 122.785 120.570 -0.076 0.000 2.830 71 I HA -0.034 4.136 4.170 0.000 0.000 0.263 71 I C 1.655 177.622 176.117 -0.250 0.000 1.230 71 I CA 1.388 62.582 61.300 -0.176 0.000 1.480 71 I CB -0.317 37.543 38.000 -0.232 0.000 1.095 71 I HN 0.342 nan 8.210 nan 0.000 0.455 72 D N 0.086 120.375 120.400 -0.185 0.000 2.110 72 D HA -0.133 4.507 4.640 0.000 0.000 0.202 72 D C 2.033 178.186 176.300 -0.245 0.000 0.975 72 D CA 0.875 54.762 54.000 -0.189 0.000 0.839 72 D CB -0.273 40.452 40.800 -0.125 0.000 0.996 72 D HN 0.209 nan 8.370 nan 0.000 0.464 73 E N 0.582 120.646 120.200 -0.226 0.000 2.055 73 E HA -0.230 4.120 4.350 0.000 0.000 0.209 73 E C 2.197 178.551 176.600 -0.410 0.000 1.036 73 E CA 0.686 56.931 56.400 -0.259 0.000 0.849 73 E CB -0.718 28.858 29.700 -0.207 0.000 0.767 73 E HN 0.196 nan 8.360 nan 0.000 0.461 74 L N 1.820 122.739 121.223 -0.507 0.000 2.021 74 L HA -0.246 4.094 4.340 0.000 0.000 0.215 74 L C 2.253 178.407 176.870 -1.193 0.000 1.074 74 L CA 1.958 56.280 54.840 -0.865 0.000 0.760 74 L CB -0.398 41.236 42.059 -0.708 0.000 0.889 74 L HN 0.099 nan 8.230 nan 0.000 0.433 75 E N -0.817 118.924 120.200 -0.765 0.000 2.017 75 E HA -0.243 4.107 4.350 0.000 0.000 0.193 75 E C 2.115 178.505 176.600 -0.350 0.000 0.997 75 E CA 2.252 58.321 56.400 -0.552 0.000 0.804 75 E CB -0.513 29.026 29.700 -0.269 0.000 0.757 75 E HN 0.767 nan 8.360 nan 0.000 0.448 76 T N -0.904 113.489 114.554 -0.268 0.000 2.746 76 T HA -0.143 4.207 4.350 0.000 0.000 0.267 76 T C 2.057 176.684 174.700 -0.123 0.000 1.039 76 T CA 1.974 63.981 62.100 -0.154 0.000 1.142 76 T CB -0.759 67.992 68.868 -0.196 0.000 0.866 76 T HN -0.022 nan 8.240 nan 0.000 0.444 77 T N 1.701 116.097 114.554 -0.262 0.000 2.737 77 T HA -0.062 4.288 4.350 0.000 0.000 0.269 77 T C 1.447 176.167 174.700 0.033 0.000 1.040 77 T CA 1.475 63.467 62.100 -0.180 0.000 1.142 77 T CB -0.584 68.071 68.868 -0.355 0.000 0.861 77 T HN 0.339 nan 8.240 nan 0.000 0.456 78 F N 1.879 121.784 119.950 -0.075 0.000 2.069 78 F HA -0.034 4.493 4.527 0.000 0.000 0.298 78 F C 2.464 178.290 175.800 0.043 0.000 1.113 78 F CA 0.702 58.679 58.000 -0.039 0.000 1.214 78 F CB -1.099 37.862 39.000 -0.066 0.000 0.978 78 F HN 0.110 nan 8.300 nan 0.000 0.474 79 R N -0.757 119.926 120.500 0.305 0.000 2.113 79 R HA -0.204 4.136 4.340 0.000 0.000 0.244 79 R C 0.876 177.309 176.300 0.222 0.000 1.142 79 R CA 1.568 57.830 56.100 0.269 0.000 0.953 79 R CB -0.825 29.712 30.300 0.394 0.000 0.860 79 R HN 0.151 nan 8.270 nan 0.000 0.438 80 F N 0.658 120.628 119.950 0.033 0.000 2.899 80 F HA 0.253 4.780 4.527 0.000 0.000 0.308 80 F C 0.166 175.989 175.800 0.039 0.000 1.221 80 F CA -0.570 57.445 58.000 0.024 0.000 1.265 80 F CB -0.255 38.749 39.000 0.006 0.000 1.253 80 F HN 0.036 nan 8.300 nan 0.000 0.534 81 N N 0.707 119.504 118.700 0.161 0.000 2.697 81 N HA -0.038 4.702 4.740 0.000 0.000 0.253 81 N C 0.863 176.417 175.510 0.073 0.000 1.604 81 N CA 0.056 53.180 53.050 0.124 0.000 0.772 81 N CB 0.252 38.833 38.487 0.158 0.000 1.267 81 N HN 0.130 nan 8.380 nan 0.000 0.510 82 D N 1.793 122.211 120.400 0.030 0.000 4.047 82 D HA -0.354 4.286 4.640 0.000 0.000 0.199 82 D C 1.604 177.923 176.300 0.030 0.000 1.319 82 D CA 2.248 56.252 54.000 0.006 0.000 0.865 82 D CB -0.133 40.672 40.800 0.008 0.000 0.911 82 D HN 0.625 nan 8.370 nan 0.000 0.579 83 A N 0.390 123.252 122.820 0.069 0.000 1.909 83 A HA -0.227 4.093 4.320 0.000 0.000 0.221 83 A C 1.718 179.354 177.584 0.086 0.000 1.223 83 A CA 1.948 54.047 52.037 0.104 0.000 0.658 83 A CB -0.875 18.190 19.000 0.108 0.000 0.831 83 A HN 0.381 nan 8.150 nan 0.000 0.462 84 V N 2.108 122.055 119.914 0.055 0.000 2.455 84 V HA 0.410 4.530 4.120 0.000 0.000 0.273 84 V C 0.615 176.687 176.094 -0.036 0.000 1.045 84 V CA -0.232 62.074 62.300 0.011 0.000 0.976 84 V CB -0.024 31.763 31.823 -0.061 0.000 0.993 84 V HN 0.442 nan 8.190 nan 0.000 0.475 85 I N 5.069 125.603 120.570 -0.060 0.000 4.875 85 I HA 0.442 4.612 4.170 0.000 0.000 0.158 85 I C 0.979 177.033 176.117 -0.104 0.000 1.419 85 I CA -0.873 60.376 61.300 -0.085 0.000 1.084 85 I CB -0.282 37.656 38.000 -0.103 0.000 1.724 85 I HN 0.350 nan 8.210 nan 0.000 0.854 86 R N 2.071 122.502 120.500 -0.114 0.000 2.494 86 R HA 0.047 4.387 4.340 0.000 0.000 0.291 86 R C -0.489 175.714 176.300 -0.162 0.000 0.953 86 R CA 0.471 56.502 56.100 -0.114 0.000 1.098 86 R CB -0.148 30.083 30.300 -0.114 0.000 0.911 86 R HN 0.813 nan 8.270 nan 0.000 0.407 87 S N 3.134 118.757 115.700 -0.128 0.000 2.538 87 S HA 0.632 5.102 4.470 0.000 0.000 0.288 87 S C -0.515 174.058 174.600 -0.046 0.000 1.108 87 S CA -1.048 57.056 58.200 -0.160 0.000 0.971 87 S CB 2.287 65.296 63.200 -0.317 0.000 1.041 87 S HN 0.632 nan 8.310 nan 0.000 0.483 88 M N 3.554 123.138 119.600 -0.027 0.000 2.386 88 M HA 0.700 5.180 4.480 0.000 0.000 0.293 88 M C -2.061 174.274 176.300 0.059 0.000 1.120 88 M CA -0.744 54.567 55.300 0.018 0.000 0.909 88 M CB 2.082 34.680 32.600 -0.004 0.000 1.661 88 M HN 0.776 nan 8.290 nan 0.000 0.452 89 V N 7.613 127.563 119.914 0.060 0.000 2.419 89 V HA 0.503 4.623 4.120 0.000 0.000 0.287 89 V C -0.507 175.618 176.094 0.052 0.000 1.017 89 V CA -0.673 61.657 62.300 0.050 0.000 0.844 89 V CB 1.596 33.408 31.823 -0.017 0.000 1.011 89 V HN 1.047 nan 8.190 nan 0.000 0.429 90 M N 5.780 125.443 119.600 0.104 0.000 2.082 90 M HA 0.594 5.074 4.480 0.000 0.000 0.218 90 M C 0.454 176.898 176.300 0.240 0.000 1.175 90 M CA -0.394 54.987 55.300 0.135 0.000 0.985 90 M CB -0.095 32.578 32.600 0.122 0.000 1.250 90 M HN 0.741 nan 8.290 nan 0.000 0.547 91 R N -0.901 119.731 120.500 0.219 0.000 2.843 91 R HA 0.546 4.886 4.340 0.000 0.000 0.232 91 R C 0.656 177.050 176.300 0.158 0.000 1.305 91 R CA -0.601 55.647 56.100 0.248 0.000 1.096 91 R CB -0.194 30.196 30.300 0.151 0.000 1.455 91 R HN 0.529 nan 8.270 nan 0.000 0.520 92 T N 1.088 115.665 114.554 0.039 0.000 2.502 92 T HA -0.230 4.120 4.350 0.000 0.000 0.258 92 T C 0.344 175.117 174.700 0.121 0.000 1.146 92 T CA 2.607 64.723 62.100 0.027 0.000 1.208 92 T CB -0.587 68.223 68.868 -0.097 0.000 0.864 92 T HN 0.840 nan 8.240 nan 0.000 0.402 93 K N 1.192 121.658 120.400 0.110 0.000 2.975 93 K HA -0.323 3.997 4.320 0.000 0.000 0.257 93 K C -0.196 176.528 176.600 0.206 0.000 1.005 93 K CA 1.375 57.739 56.287 0.128 0.000 0.738 93 K CB -2.761 29.797 32.500 0.097 0.000 1.236 93 K HN 0.851 nan 8.250 nan 0.000 0.483 94 H N -2.303 116.868 119.070 0.169 0.000 4.358 94 H HA -0.061 4.495 4.556 0.000 0.000 0.268 94 H C 0.237 175.454 175.328 -0.184 0.000 0.606 94 H CA 0.864 56.994 56.048 0.136 0.000 0.739 94 H CB -0.534 29.247 29.762 0.032 0.000 1.122 94 H HN 0.782 nan 8.280 nan 0.000 0.308 95 A N 3.751 125.805 122.820 -1.278 0.000 2.536 95 A HA 0.475 4.795 4.320 0.000 0.000 0.234 95 A C 0.064 177.407 177.584 -0.400 0.000 1.076 95 A CA 0.383 51.809 52.037 -1.018 0.000 0.769 95 A CB 0.452 18.556 19.000 -1.494 0.000 1.020 95 A HN 0.816 nan 8.150 nan 0.000 0.508 96 V N 0.211 120.005 119.914 -0.200 0.000 3.074 96 V HA 0.720 4.840 4.120 0.000 0.000 0.314 96 V C -0.042 176.067 176.094 0.025 0.000 1.117 96 V CA -0.587 61.693 62.300 -0.034 0.000 1.014 96 V CB 2.279 34.109 31.823 0.012 0.000 1.057 96 V HN 0.926 nan 8.190 nan 0.000 0.438 97 T N 1.914 116.495 114.554 0.044 0.000 2.890 97 T HA 0.571 4.921 4.350 0.000 0.000 0.295 97 T C -0.444 174.274 174.700 0.031 0.000 0.993 97 T CA -0.418 61.715 62.100 0.054 0.000 0.979 97 T CB 1.327 70.233 68.868 0.063 0.000 0.967 97 T HN 1.174 nan 8.240 nan 0.000 0.441 98 E N 3.518 123.731 120.200 0.022 0.000 6.948 98 E HA -0.028 4.322 4.350 0.000 0.000 0.167 98 E C 0.325 176.921 176.600 -0.008 0.000 1.490 98 E CA 0.687 57.087 56.400 -0.000 0.000 2.589 98 E CB -1.233 28.462 29.700 -0.008 0.000 1.795 98 E HN 2.036 nan 8.360 nan 0.000 0.425 99 A N -1.204 121.597 122.820 -0.031 0.000 6.137 99 A HA 0.333 4.653 4.320 0.000 0.000 0.218 99 A C 0.667 178.208 177.584 -0.071 0.000 2.421 99 A CA 1.276 53.289 52.037 -0.040 0.000 0.693 99 A CB -2.002 16.991 19.000 -0.013 0.000 0.817 99 A HN 2.519 nan 8.150 nan 0.000 0.338 100 S N 0.000 115.664 115.700 -0.060 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 100 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517