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 3fyb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXADIDQASK TEXEAAAFRH LLRHLDEHKD VQNIDLXIQA DFCRNCLAKW DATA SEQUENCE LXEAATEQGV ELDYDGAREY VYGXPFAEWK TLYQKPASEA QLAAFEAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 D N 0.340 120.737 120.400 -0.006 0.000 2.348 3 D HA 0.187 4.828 4.640 0.000 0.000 0.211 3 D C 0.456 176.754 176.300 -0.003 0.000 0.998 3 D CA 0.503 54.500 54.000 -0.004 0.000 0.873 3 D CB 0.575 41.373 40.800 -0.003 0.000 0.925 3 D HN 0.514 nan 8.370 nan 0.000 0.524 4 I N 3.064 123.632 120.570 -0.003 0.000 2.428 4 I HA -0.012 4.158 4.170 0.000 0.000 0.289 4 I C 0.833 176.949 176.117 -0.002 0.000 1.019 4 I CA -0.802 60.497 61.300 -0.001 0.000 1.351 4 I CB 1.018 39.018 38.000 0.000 0.000 1.412 4 I HN -0.093 nan 8.210 nan 0.000 0.513 5 D N 6.195 126.594 120.400 -0.001 0.000 2.423 5 D HA -0.098 4.542 4.640 0.000 0.000 0.238 5 D C 0.386 176.685 176.300 -0.002 0.000 1.142 5 D CA -0.257 53.742 54.000 -0.002 0.000 0.884 5 D CB 1.269 42.069 40.800 -0.000 0.000 1.199 5 D HN 0.618 nan 8.370 nan 0.000 0.438 6 Q N 1.276 121.073 119.800 -0.004 0.000 2.170 6 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 6 Q C 2.031 178.028 176.000 -0.004 0.000 0.976 6 Q CA 1.428 57.227 55.803 -0.006 0.000 0.858 6 Q CB -0.114 28.619 28.738 -0.009 0.000 0.907 6 Q HN 0.730 nan 8.270 nan 0.000 0.433 7 A N -0.058 122.761 122.820 -0.002 0.000 1.898 7 A HA -0.144 4.176 4.320 0.000 0.000 0.216 7 A C 2.280 179.867 177.584 0.005 0.000 1.181 7 A CA 1.711 53.749 52.037 0.001 0.000 0.620 7 A CB -0.481 18.520 19.000 0.002 0.000 0.819 7 A HN 0.353 nan 8.150 nan 0.000 0.442 8 S N -0.472 115.231 115.700 0.006 0.000 2.356 8 S HA -0.158 4.312 4.470 0.000 0.000 0.223 8 S C 2.008 176.614 174.600 0.011 0.000 1.032 8 S CA 1.587 59.793 58.200 0.010 0.000 1.005 8 S CB -0.259 62.947 63.200 0.009 0.000 0.867 8 S HN 0.681 nan 8.310 nan 0.000 0.449 9 K N 0.834 121.237 120.400 0.006 0.000 2.063 9 K HA -0.136 4.184 4.320 0.000 0.000 0.208 9 K C 2.016 178.620 176.600 0.007 0.000 1.048 9 K CA 1.726 58.016 56.287 0.005 0.000 0.928 9 K CB -0.370 32.128 32.500 -0.002 0.000 0.713 9 K HN 0.269 nan 8.250 nan 0.000 0.442 10 T N 1.400 115.957 114.554 0.004 0.000 2.746 10 T HA -0.086 4.265 4.350 0.000 0.000 0.267 10 T C 0.575 175.286 174.700 0.018 0.000 1.039 10 T CA 0.872 62.974 62.100 0.003 0.000 1.142 10 T CB -0.115 68.751 68.868 -0.003 0.000 0.866 10 T HN 0.303 nan 8.240 nan 0.000 0.444 14 A N 1.909 124.787 122.820 0.095 0.000 1.873 14 A HA -0.115 4.205 4.320 0.000 0.000 0.218 14 A C 2.359 180.064 177.584 0.201 0.000 1.193 14 A CA 2.538 54.661 52.037 0.144 0.000 0.629 14 A CB -0.862 18.195 19.000 0.095 0.000 0.826 14 A HN 0.301 nan 8.150 nan 0.000 0.447 15 A N -0.320 122.586 122.820 0.144 0.000 1.917 15 A HA 0.073 4.394 4.320 0.000 0.000 0.219 15 A C 2.520 180.208 177.584 0.173 0.000 1.182 15 A CA 2.489 54.610 52.037 0.140 0.000 0.633 15 A CB -1.081 17.981 19.000 0.103 0.000 0.819 15 A HN 1.188 nan 8.150 nan 0.000 0.448 16 A N -1.475 121.442 122.820 0.162 0.000 1.902 16 A HA -0.008 4.312 4.320 0.000 0.000 0.217 16 A C 2.038 179.730 177.584 0.180 0.000 1.181 16 A CA 1.570 53.695 52.037 0.147 0.000 0.623 16 A CB -0.676 18.378 19.000 0.089 0.000 0.818 16 A HN 0.640 nan 8.150 nan 0.000 0.443 17 F N 0.865 120.864 119.950 0.082 0.000 2.075 17 F HA -0.167 4.360 4.527 0.000 0.000 0.297 17 F C 2.440 178.308 175.800 0.113 0.000 1.113 17 F CA 1.927 59.984 58.000 0.095 0.000 1.218 17 F CB -0.289 38.774 39.000 0.105 0.000 0.984 17 F HN 0.120 nan 8.300 nan 0.000 0.472 18 R N -1.066 119.529 120.500 0.159 0.000 2.105 18 R HA -0.247 4.093 4.340 0.000 0.000 0.239 18 R C 2.230 178.529 176.300 -0.003 0.000 1.135 18 R CA 1.831 57.955 56.100 0.040 0.000 0.967 18 R CB -1.135 29.244 30.300 0.131 0.000 0.861 18 R HN 0.518 nan 8.270 nan 0.000 0.442 19 H N 0.386 119.438 119.070 -0.031 0.000 2.353 19 H HA -0.132 4.425 4.556 0.000 0.000 0.300 19 H C 2.152 177.453 175.328 -0.045 0.000 1.090 19 H CA 1.313 57.348 56.048 -0.021 0.000 1.327 19 H CB 0.125 29.891 29.762 0.007 0.000 1.383 19 H HN 0.079 nan 8.280 nan 0.000 0.508 20 L N 0.696 121.950 121.223 0.052 0.000 2.046 20 L HA -0.171 4.169 4.340 0.000 0.000 0.208 20 L C 2.038 178.854 176.870 -0.090 0.000 1.077 20 L CA 1.407 56.220 54.840 -0.045 0.000 0.747 20 L CB -0.595 41.378 42.059 -0.144 0.000 0.896 20 L HN 0.360 nan 8.230 nan 0.000 0.432 21 L N -0.847 120.207 121.223 -0.281 0.000 2.042 21 L HA -0.232 4.108 4.340 0.000 0.000 0.210 21 L C 2.801 179.576 176.870 -0.158 0.000 1.076 21 L CA 1.532 56.188 54.840 -0.306 0.000 0.749 21 L CB -0.649 41.147 42.059 -0.439 0.000 0.893 21 L HN 0.290 nan 8.230 nan 0.000 0.432 22 R N -0.978 119.474 120.500 -0.080 0.000 2.081 22 R HA -0.208 4.132 4.340 0.000 0.000 0.235 22 R C 2.295 178.617 176.300 0.036 0.000 1.131 22 R CA 1.633 57.709 56.100 -0.039 0.000 0.960 22 R CB -0.640 29.628 30.300 -0.054 0.000 0.856 22 R HN 0.394 nan 8.270 nan 0.000 0.436 23 H N 1.055 120.165 119.070 0.065 0.000 2.319 23 H HA -0.097 4.460 4.556 0.000 0.000 0.297 23 H C 1.963 177.388 175.328 0.162 0.000 1.097 23 H CA 1.873 58.010 56.048 0.149 0.000 1.285 23 H CB -0.180 29.653 29.762 0.119 0.000 1.368 23 H HN 0.053 nan 8.280 nan 0.000 0.495 24 L N -0.312 120.960 121.223 0.081 0.000 2.083 24 L HA -0.138 4.202 4.340 0.000 0.000 0.209 24 L C 2.238 179.075 176.870 -0.055 0.000 1.083 24 L CA 1.603 56.438 54.840 -0.008 0.000 0.752 24 L CB -0.398 41.616 42.059 -0.076 0.000 0.899 24 L HN 0.387 nan 8.230 nan 0.000 0.433 25 D N 0.221 120.568 120.400 -0.088 0.000 2.218 25 D HA -0.198 4.442 4.640 0.000 0.000 0.204 25 D C 1.847 178.082 176.300 -0.108 0.000 0.976 25 D CA 1.084 55.035 54.000 -0.082 0.000 0.853 25 D CB 0.173 40.916 40.800 -0.095 0.000 0.939 25 D HN 0.311 nan 8.370 nan 0.000 0.481 26 E N -1.575 118.540 120.200 -0.142 0.000 2.478 26 E HA 0.003 4.353 4.350 0.000 0.000 0.194 26 E C -0.008 176.278 176.600 -0.524 0.000 1.045 26 E CA 0.278 56.508 56.400 -0.282 0.000 0.868 26 E CB 0.244 29.781 29.700 -0.273 0.000 0.885 26 E HN 0.448 nan 8.360 nan 0.000 0.505 27 H N -0.606 118.348 119.070 -0.194 0.000 2.535 27 H HA 0.222 4.778 4.556 0.000 0.000 0.232 27 H C 0.221 175.510 175.328 -0.064 0.000 1.405 27 H CA -0.262 55.694 56.048 -0.153 0.000 1.224 27 H CB 0.466 30.089 29.762 -0.231 0.000 1.763 27 H HN -0.100 nan 8.280 nan 0.000 0.529 28 K N 0.578 120.970 120.400 -0.013 0.000 2.362 28 K HA -0.113 4.207 4.320 0.000 0.000 0.200 28 K C 1.215 177.855 176.600 0.066 0.000 1.046 28 K CA 1.170 57.479 56.287 0.037 0.000 0.952 28 K CB 0.256 32.588 32.500 -0.280 0.000 0.753 28 K HN 0.614 nan 8.250 nan 0.000 0.466 29 D N 0.454 120.879 120.400 0.042 0.000 2.312 29 D HA -0.087 4.553 4.640 0.000 0.000 0.211 29 D C 0.438 176.789 176.300 0.085 0.000 0.964 29 D CA 0.370 54.403 54.000 0.055 0.000 0.877 29 D CB -0.041 40.782 40.800 0.039 0.000 0.924 29 D HN -0.151 nan 8.370 nan 0.000 0.515 30 V N 1.885 121.863 119.914 0.107 0.000 2.397 30 V HA 0.018 4.139 4.120 0.000 0.000 0.262 30 V C 0.526 176.685 176.094 0.108 0.000 1.047 30 V CA -0.077 62.273 62.300 0.084 0.000 1.003 30 V CB 0.525 32.383 31.823 0.058 0.000 1.037 30 V HN 0.113 nan 8.190 nan 0.000 0.480 31 Q N 3.746 123.601 119.800 0.091 0.000 2.299 31 Q HA 0.228 4.568 4.340 0.000 0.000 0.246 31 Q C 0.789 176.835 176.000 0.076 0.000 0.935 31 Q CA -0.597 55.280 55.803 0.124 0.000 0.887 31 Q CB 0.868 29.663 28.738 0.095 0.000 1.223 31 Q HN 0.594 nan 8.270 nan 0.000 0.439 32 N N 1.700 120.466 118.700 0.110 0.000 2.104 32 N HA -0.182 4.558 4.740 0.000 0.000 0.190 32 N C 1.510 177.029 175.510 0.016 0.000 1.024 32 N CA 1.123 54.193 53.050 0.032 0.000 0.853 32 N CB -0.096 38.439 38.487 0.080 0.000 1.008 32 N HN 0.602 nan 8.380 nan 0.000 0.424 33 I N 1.127 121.720 120.570 0.039 0.000 2.361 33 I HA -0.240 3.931 4.170 0.000 0.000 0.251 33 I C 1.111 177.278 176.117 0.082 0.000 1.133 33 I CA 1.395 62.718 61.300 0.039 0.000 1.413 33 I CB 0.048 38.036 38.000 -0.020 0.000 1.073 33 I HN -0.024 nan 8.210 nan 0.000 0.424 34 D N 0.704 121.131 120.400 0.045 0.000 2.149 34 D HA -0.017 4.623 4.640 0.000 0.000 0.201 34 D C 1.296 177.590 176.300 -0.010 0.000 0.972 34 D CA 0.617 54.637 54.000 0.032 0.000 0.835 34 D CB -0.168 40.647 40.800 0.024 0.000 0.966 34 D HN 0.261 nan 8.370 nan 0.000 0.476 38 Q N 1.407 121.223 119.800 0.028 0.000 2.083 38 Q HA 0.139 4.479 4.340 0.000 0.000 0.198 38 Q C 1.788 177.816 176.000 0.047 0.000 0.969 38 Q CA 2.006 57.825 55.803 0.027 0.000 0.838 38 Q CB 0.102 28.850 28.738 0.017 0.000 0.900 38 Q HN 0.607 nan 8.270 nan 0.000 0.436 39 A N -0.431 122.422 122.820 0.055 0.000 2.551 39 A HA 0.158 4.478 4.320 0.000 0.000 0.252 39 A C 0.033 177.767 177.584 0.251 0.000 1.199 39 A CA 0.513 52.647 52.037 0.162 0.000 0.972 39 A CB 0.551 19.678 19.000 0.213 0.000 1.153 39 A HN 0.219 nan 8.150 nan 0.000 0.559 40 D N -2.021 118.465 120.400 0.143 0.000 3.012 40 D HA -0.193 4.447 4.640 0.000 0.000 0.222 40 D C -0.154 176.326 176.300 0.301 0.000 1.167 40 D CA 1.867 55.968 54.000 0.168 0.000 0.854 40 D CB -1.851 39.042 40.800 0.156 0.000 1.107 40 D HN 0.933 nan 8.370 nan 0.000 0.421 41 F N -1.764 118.236 119.950 0.083 0.000 2.686 41 F HA 0.715 5.242 4.527 0.000 0.000 0.311 41 F C -0.333 175.456 175.800 -0.017 0.000 1.128 41 F CA -0.484 57.532 58.000 0.027 0.000 0.946 41 F CB 0.949 39.981 39.000 0.052 0.000 1.336 41 F HN 0.184 nan 8.300 nan 0.000 0.457 42 C N 0.723 119.870 119.300 -0.255 0.000 3.258 42 C HA 0.571 5.032 4.460 0.000 0.000 0.376 42 C C 1.262 176.138 174.990 -0.189 0.000 1.869 42 C CA -0.815 57.985 59.018 -0.363 0.000 1.189 42 C CB 1.389 29.019 27.740 -0.183 0.000 2.230 42 C HN 1.110 nan 8.230 nan 0.000 0.432 43 R N 0.853 121.217 120.500 -0.227 0.000 2.127 43 R HA -0.080 4.260 4.340 0.000 0.000 0.238 43 R C 1.598 177.784 176.300 -0.190 0.000 1.134 43 R CA 2.008 57.919 56.100 -0.316 0.000 0.975 43 R CB -0.369 29.483 30.300 -0.747 0.000 0.865 43 R HN 0.666 nan 8.270 nan 0.000 0.447 44 N N 0.282 118.935 118.700 -0.078 0.000 2.270 44 N HA -0.103 4.637 4.740 0.000 0.000 0.181 44 N C 1.669 177.154 175.510 -0.042 0.000 1.016 44 N CA 1.047 54.100 53.050 0.005 0.000 0.870 44 N CB -0.324 38.187 38.487 0.039 0.000 0.979 44 N HN 0.246 nan 8.380 nan 0.000 0.431 45 C N 0.847 120.025 119.300 -0.203 0.000 2.440 45 C HA 0.063 4.523 4.460 0.000 0.000 0.278 45 C C 2.753 177.194 174.990 -0.916 0.000 1.295 45 C CA 0.063 58.752 59.018 -0.548 0.000 1.738 45 C CB -1.199 26.160 27.740 -0.633 0.000 1.987 45 C HN 0.402 nan 8.230 nan 0.000 0.492 46 L N 1.353 122.253 121.223 -0.538 0.000 2.083 46 L HA -0.152 4.188 4.340 0.000 0.000 0.209 46 L C 2.899 179.798 176.870 0.049 0.000 1.083 46 L CA 1.594 56.322 54.840 -0.187 0.000 0.752 46 L CB -0.881 41.230 42.059 0.087 0.000 0.899 46 L HN 0.340 nan 8.230 nan 0.000 0.433 47 A N 0.360 123.196 122.820 0.027 0.000 1.873 47 A HA -0.242 4.078 4.320 0.000 0.000 0.215 47 A C 2.427 180.126 177.584 0.193 0.000 1.186 47 A CA 1.888 54.008 52.037 0.139 0.000 0.616 47 A CB -0.449 18.593 19.000 0.070 0.000 0.823 47 A HN 0.327 nan 8.150 nan 0.000 0.442 48 K N -1.353 119.141 120.400 0.156 0.000 2.063 48 K HA -0.213 4.107 4.320 0.000 0.000 0.208 48 K C 1.781 178.535 176.600 0.256 0.000 1.048 48 K CA 1.830 58.215 56.287 0.164 0.000 0.928 48 K CB -0.277 32.262 32.500 0.064 0.000 0.713 48 K HN 0.631 nan 8.250 nan 0.000 0.442 49 W N 1.507 122.862 121.300 0.091 0.000 2.388 49 W HA 0.009 4.669 4.660 0.000 0.000 0.294 49 W C 1.056 177.566 176.519 -0.016 0.000 1.212 49 W CA 0.205 57.564 57.345 0.023 0.000 1.271 49 W CB -1.051 28.414 29.460 0.007 0.000 1.126 49 W HN 0.046 nan 8.180 nan 0.000 0.535 53 A N 1.604 124.432 122.820 0.013 0.000 1.929 53 A HA 0.214 4.534 4.320 0.000 0.000 0.216 53 A C 2.303 179.873 177.584 -0.023 0.000 1.176 53 A CA 1.630 53.651 52.037 -0.025 0.000 0.628 53 A CB -0.449 18.518 19.000 -0.055 0.000 0.816 53 A HN 0.249 nan 8.150 nan 0.000 0.444 54 A N -0.482 122.332 122.820 -0.009 0.000 1.892 54 A HA -0.158 4.162 4.320 0.000 0.000 0.218 54 A C 2.303 179.883 177.584 -0.007 0.000 1.188 54 A CA 2.487 54.518 52.037 -0.011 0.000 0.631 54 A CB -1.419 17.581 19.000 0.001 0.000 0.822 54 A HN 0.421 nan 8.150 nan 0.000 0.447 55 T N 0.044 114.599 114.554 0.000 0.000 2.720 55 T HA -0.167 4.183 4.350 0.000 0.000 0.268 55 T C 1.716 176.410 174.700 -0.010 0.000 1.037 55 T CA 1.707 63.806 62.100 -0.002 0.000 1.144 55 T CB -0.342 68.528 68.868 0.003 0.000 0.864 55 T HN 0.676 nan 8.240 nan 0.000 0.444 56 E N 0.693 120.883 120.200 -0.017 0.000 2.160 56 E HA -0.126 4.224 4.350 0.000 0.000 0.195 56 E C 2.132 178.718 176.600 -0.023 0.000 0.991 56 E CA 0.746 57.132 56.400 -0.024 0.000 0.810 56 E CB -0.001 29.679 29.700 -0.034 0.000 0.742 56 E HN 0.359 nan 8.360 nan 0.000 0.466 57 Q N -0.763 119.023 119.800 -0.023 0.000 2.360 57 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 57 Q C 0.996 176.986 176.000 -0.017 0.000 0.915 57 Q CA 0.648 56.438 55.803 -0.023 0.000 0.943 57 Q CB 1.036 29.757 28.738 -0.028 0.000 1.064 57 Q HN 0.394 nan 8.270 nan 0.000 0.511 58 G N 0.976 109.768 108.800 -0.013 0.000 2.198 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 58 G C 0.315 175.210 174.900 -0.008 0.000 1.025 58 G CA 0.575 45.669 45.100 -0.009 0.000 0.769 58 G HN 0.360 nan 8.290 nan 0.000 0.507 59 V N -4.550 115.358 119.914 -0.009 0.000 3.103 59 V HA 0.968 5.088 4.120 0.000 0.000 0.318 59 V C -0.307 175.786 176.094 -0.003 0.000 1.114 59 V CA -1.540 60.755 62.300 -0.008 0.000 1.020 59 V CB 2.202 34.016 31.823 -0.015 0.000 1.085 59 V HN 0.119 nan 8.190 nan 0.000 0.446 60 E N 1.680 121.880 120.200 0.000 0.000 2.166 60 E HA 0.731 5.082 4.350 0.000 0.000 0.275 60 E C -1.379 175.228 176.600 0.011 0.000 0.941 60 E CA -0.383 56.023 56.400 0.009 0.000 0.784 60 E CB 2.122 31.829 29.700 0.011 0.000 1.115 60 E HN 0.706 nan 8.360 nan 0.000 0.399 61 L N 3.408 124.645 121.223 0.023 0.000 2.562 61 L HA 0.282 4.622 4.340 0.000 0.000 0.266 61 L C -1.262 175.645 176.870 0.061 0.000 0.949 61 L CA -0.560 54.301 54.840 0.035 0.000 0.879 61 L CB 1.565 43.640 42.059 0.026 0.000 1.278 61 L HN 0.404 nan 8.230 nan 0.000 0.404 62 D N 2.049 122.493 120.400 0.073 0.000 2.437 62 D HA 0.122 4.762 4.640 0.000 0.000 0.259 62 D C 0.794 177.190 176.300 0.159 0.000 1.118 62 D CA -0.253 53.808 54.000 0.103 0.000 1.017 62 D CB 0.363 41.214 40.800 0.085 0.000 1.120 62 D HN 0.489 nan 8.370 nan 0.000 0.541 63 Y N 0.211 120.524 120.300 0.023 0.000 2.224 63 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 63 Y C 1.401 177.317 175.900 0.027 0.000 1.146 63 Y CA 1.787 59.897 58.100 0.016 0.000 1.182 63 Y CB -0.293 38.162 38.460 -0.009 0.000 0.983 63 Y HN 0.319 nan 8.280 nan 0.000 0.524 64 D N -0.769 119.656 120.400 0.042 0.000 2.117 64 D HA -0.127 4.514 4.640 0.000 0.000 0.197 64 D C 2.413 178.711 176.300 -0.004 0.000 0.987 64 D CA 1.552 55.532 54.000 -0.035 0.000 0.829 64 D CB -0.918 39.898 40.800 0.028 0.000 0.961 64 D HN 0.475 nan 8.370 nan 0.000 0.460 65 G N 0.716 109.542 108.800 0.044 0.000 2.418 65 G HA2 -0.176 3.785 3.960 0.000 0.000 0.217 65 G HA3 -0.176 3.785 3.960 0.000 0.000 0.217 65 G C 1.715 176.673 174.900 0.097 0.000 1.158 65 G CA 1.264 46.404 45.100 0.067 0.000 0.771 65 G HN 0.397 nan 8.290 nan 0.000 0.545 66 A N 0.799 123.672 122.820 0.088 0.000 1.877 66 A HA -0.020 4.300 4.320 0.000 0.000 0.216 66 A C 2.452 180.116 177.584 0.133 0.000 1.186 66 A CA 1.590 53.707 52.037 0.135 0.000 0.620 66 A CB -0.393 18.694 19.000 0.145 0.000 0.822 66 A HN 0.326 nan 8.150 nan 0.000 0.443 67 R N -0.749 119.737 120.500 -0.024 0.000 2.081 67 R HA -0.159 4.181 4.340 0.000 0.000 0.235 67 R C 2.268 178.677 176.300 0.181 0.000 1.131 67 R CA 1.513 57.631 56.100 0.029 0.000 0.960 67 R CB -0.357 29.765 30.300 -0.296 0.000 0.856 67 R HN 0.805 nan 8.270 nan 0.000 0.436 68 E N 0.050 120.321 120.200 0.118 0.000 2.110 68 E HA -0.242 4.109 4.350 0.000 0.000 0.193 68 E C 1.774 178.480 176.600 0.177 0.000 0.988 68 E CA 1.143 57.627 56.400 0.141 0.000 0.804 68 E CB -0.138 29.630 29.700 0.113 0.000 0.745 68 E HN 0.324 nan 8.360 nan 0.000 0.458 69 Y N 0.415 120.762 120.300 0.079 0.000 2.163 69 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 69 Y C 2.039 177.971 175.900 0.054 0.000 1.136 69 Y CA 1.544 59.688 58.100 0.074 0.000 1.147 69 Y CB -0.401 38.108 38.460 0.083 0.000 0.987 69 Y HN -0.099 nan 8.280 nan 0.000 0.509 70 V N -0.536 119.360 119.914 -0.030 0.000 2.295 70 V HA -0.315 3.805 4.120 0.000 0.000 0.246 70 V C 1.821 177.705 176.094 -0.351 0.000 1.049 70 V CA 2.234 64.392 62.300 -0.238 0.000 1.024 70 V CB -0.872 30.860 31.823 -0.150 0.000 0.648 70 V HN 0.457 nan 8.190 nan 0.000 0.447 71 Y N 0.237 120.397 120.300 -0.233 0.000 2.517 71 Y HA 0.417 4.967 4.550 0.000 0.000 0.281 71 Y C 1.555 177.376 175.900 -0.131 0.000 1.125 71 Y CA 0.600 58.518 58.100 -0.303 0.000 1.283 71 Y CB -0.252 37.997 38.460 -0.352 0.000 1.042 71 Y HN 0.383 nan 8.280 nan 0.000 0.547 75 F N 2.222 122.067 119.950 -0.176 0.000 2.147 75 F HA -0.187 4.340 4.527 0.000 0.000 0.301 75 F C 1.993 177.722 175.800 -0.119 0.000 1.084 75 F CA 2.418 60.212 58.000 -0.345 0.000 1.268 75 F CB -0.277 38.422 39.000 -0.502 0.000 1.009 75 F HN 0.461 nan 8.300 nan 0.000 0.486 76 A N -0.405 122.354 122.820 -0.103 0.000 1.933 76 A HA -0.247 4.074 4.320 0.000 0.000 0.218 76 A C 2.246 179.730 177.584 -0.167 0.000 1.175 76 A CA 1.841 53.800 52.037 -0.131 0.000 0.628 76 A CB -0.923 18.070 19.000 -0.012 0.000 0.814 76 A HN 0.609 nan 8.150 nan 0.000 0.444 77 E N -1.794 118.349 120.200 -0.095 0.000 2.072 77 E HA -0.206 4.144 4.350 0.000 0.000 0.190 77 E C 1.818 178.376 176.600 -0.069 0.000 0.982 77 E CA 0.903 57.262 56.400 -0.068 0.000 0.803 77 E CB -0.290 29.407 29.700 -0.005 0.000 0.755 77 E HN 0.736 nan 8.360 nan 0.000 0.453 78 W N 2.143 123.322 121.300 -0.203 0.000 2.318 78 W HA -0.227 4.433 4.660 0.000 0.000 0.313 78 W C 2.399 178.780 176.519 -0.230 0.000 1.221 78 W CA 2.390 59.676 57.345 -0.098 0.000 1.266 78 W CB -0.063 29.308 29.460 -0.148 0.000 1.150 78 W HN -0.014 nan 8.180 nan 0.000 0.496 79 K N -0.848 119.381 120.400 -0.284 0.000 2.032 79 K HA -0.198 4.122 4.320 0.000 0.000 0.209 79 K C 1.891 178.334 176.600 -0.260 0.000 1.048 79 K CA 2.147 58.234 56.287 -0.334 0.000 0.927 79 K CB -0.533 31.645 32.500 -0.537 0.000 0.712 79 K HN 0.070 nan 8.250 nan 0.000 0.441 80 T N 1.560 115.966 114.554 -0.247 0.000 2.746 80 T HA -0.098 4.252 4.350 0.000 0.000 0.267 80 T C 1.754 176.266 174.700 -0.313 0.000 1.039 80 T CA 1.273 63.239 62.100 -0.223 0.000 1.142 80 T CB -0.035 68.726 68.868 -0.178 0.000 0.866 80 T HN 0.168 nan 8.240 nan 0.000 0.444 81 L N -1.386 119.567 121.223 -0.451 0.000 2.209 81 L HA 0.093 4.434 4.340 0.000 0.000 0.207 81 L C 1.757 178.056 176.870 -0.953 0.000 1.094 81 L CA 1.103 55.495 54.840 -0.746 0.000 0.790 81 L CB -0.089 41.364 42.059 -1.010 0.000 0.932 81 L HN 0.291 nan 8.230 nan 0.000 0.447 82 Y N -2.165 117.789 120.300 -0.577 0.000 2.512 82 Y HA 0.215 4.765 4.550 0.000 0.000 0.268 82 Y C 1.160 176.719 175.900 -0.567 0.000 1.102 82 Y CA -0.679 56.992 58.100 -0.715 0.000 1.261 82 Y CB 0.332 37.990 38.460 -1.336 0.000 1.250 82 Y HN 0.001 nan 8.280 nan 0.000 0.506 83 Q N 2.012 121.613 119.800 -0.333 0.000 2.261 83 Q HA 0.239 4.579 4.340 0.000 0.000 0.252 83 Q C -0.777 175.187 176.000 -0.060 0.000 0.915 83 Q CA -0.412 55.327 55.803 -0.107 0.000 0.915 83 Q CB 0.683 29.456 28.738 0.059 0.000 1.204 83 Q HN -0.130 nan 8.270 nan 0.000 0.421 84 K N 4.612 125.007 120.400 -0.009 0.000 2.182 84 K HA 0.487 4.807 4.320 0.000 0.000 0.262 84 K C -2.321 174.289 176.600 0.017 0.000 0.957 84 K CA -1.863 54.419 56.287 -0.008 0.000 0.842 84 K CB 1.335 33.832 32.500 -0.005 0.000 1.099 84 K HN 0.600 nan 8.250 nan 0.000 0.438 85 P HA 0.108 nan 4.420 nan 0.000 0.272 85 P C -0.536 176.769 177.300 0.007 0.000 1.240 85 P CA -0.472 62.635 63.100 0.011 0.000 0.791 85 P CB 0.446 32.147 31.700 0.001 0.000 0.978 86 A N 1.905 124.723 122.820 -0.003 0.000 2.520 86 A HA 0.326 4.646 4.320 0.000 0.000 0.235 86 A C 0.914 178.499 177.584 0.001 0.000 1.065 86 A CA 0.092 52.125 52.037 -0.006 0.000 0.764 86 A CB -0.684 18.295 19.000 -0.035 0.000 1.002 86 A HN 0.645 nan 8.150 nan 0.000 0.502 87 S N 1.069 116.775 115.700 0.009 0.000 2.645 87 S HA 0.233 4.704 4.470 0.000 0.000 0.266 87 S C 0.696 175.305 174.600 0.016 0.000 1.258 87 S CA 0.118 58.326 58.200 0.012 0.000 0.990 87 S CB 0.638 63.848 63.200 0.016 0.000 0.967 87 S HN 0.704 nan 8.310 nan 0.000 0.556 88 E N 0.942 121.152 120.200 0.016 0.000 2.085 88 E HA -0.183 4.167 4.350 0.000 0.000 0.194 88 E C 2.304 178.923 176.600 0.031 0.000 0.994 88 E CA 1.386 57.799 56.400 0.021 0.000 0.801 88 E CB -0.530 29.181 29.700 0.018 0.000 0.743 88 E HN 0.787 nan 8.360 nan 0.000 0.453 89 A N 1.124 123.962 122.820 0.030 0.000 1.933 89 A HA -0.262 4.058 4.320 0.000 0.000 0.218 89 A C 2.061 179.675 177.584 0.051 0.000 1.175 89 A CA 1.500 53.559 52.037 0.036 0.000 0.628 89 A CB -0.405 18.613 19.000 0.030 0.000 0.814 89 A HN 0.185 nan 8.150 nan 0.000 0.444 90 Q N -0.451 119.379 119.800 0.049 0.000 2.079 90 Q HA -0.045 4.296 4.340 0.000 0.000 0.200 90 Q C 2.099 178.158 176.000 0.098 0.000 0.974 90 Q CA 1.288 57.133 55.803 0.069 0.000 0.840 90 Q CB -0.308 28.458 28.738 0.047 0.000 0.898 90 Q HN 0.663 nan 8.270 nan 0.000 0.430 91 L N 0.259 121.520 121.223 0.064 0.000 1.989 91 L HA -0.249 4.091 4.340 0.000 0.000 0.211 91 L C 2.569 179.521 176.870 0.137 0.000 1.071 91 L CA 1.147 56.034 54.840 0.078 0.000 0.749 91 L CB -0.748 41.332 42.059 0.036 0.000 0.890 91 L HN 0.259 nan 8.230 nan 0.000 0.431 92 A N 0.020 122.896 122.820 0.093 0.000 1.892 92 A HA -0.287 4.033 4.320 0.000 0.000 0.218 92 A C 2.459 180.100 177.584 0.094 0.000 1.188 92 A CA 2.260 54.347 52.037 0.083 0.000 0.631 92 A CB -0.885 18.148 19.000 0.055 0.000 0.822 92 A HN 0.469 nan 8.150 nan 0.000 0.447 93 A N -2.006 120.874 122.820 0.100 0.000 2.015 93 A HA 0.056 4.376 4.320 0.000 0.000 0.219 93 A C 2.021 179.674 177.584 0.116 0.000 1.163 93 A CA 1.426 53.516 52.037 0.089 0.000 0.646 93 A CB -0.594 18.453 19.000 0.079 0.000 0.806 93 A HN 0.655 nan 8.150 nan 0.000 0.448 94 F N 0.761 120.721 119.950 0.017 0.000 2.128 94 F HA -0.089 4.439 4.527 0.000 0.000 0.295 94 F C 2.210 178.022 175.800 0.019 0.000 1.100 94 F CA 1.803 59.814 58.000 0.018 0.000 1.260 94 F CB 0.048 39.060 39.000 0.020 0.000 1.009 94 F HN 0.167 nan 8.300 nan 0.000 0.476 95 E N 0.565 120.893 120.200 0.213 0.000 2.204 95 E HA -0.179 4.171 4.350 0.000 0.000 0.195 95 E C 2.298 178.903 176.600 0.007 0.000 0.990 95 E CA 1.019 57.481 56.400 0.103 0.000 0.821 95 E CB -0.680 29.093 29.700 0.121 0.000 0.750 95 E HN 0.511 nan 8.360 nan 0.000 0.477 96 A N 0.956 123.781 122.820 0.008 0.000 1.968 96 A HA -0.088 4.232 4.320 0.000 0.000 0.217 96 A C 1.390 178.943 177.584 -0.051 0.000 1.169 96 A CA 0.935 52.965 52.037 -0.011 0.000 0.638 96 A CB 0.084 19.088 19.000 0.007 0.000 0.812 96 A HN 0.042 nan 8.150 nan 0.000 0.446 97 K N 0.000 120.337 120.400 -0.105 0.000 2.780 97 K HA 0.000 4.320 4.320 0.000 0.000 0.191 97 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 97 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543