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 3knj_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.590 174.600 -0.017 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 4 S CB 0.000 63.205 63.200 0.009 0.000 0.593 5 L N 2.695 123.908 121.223 -0.017 0.000 2.648 5 L HA -0.086 4.254 4.340 0.000 0.000 0.643 5 L C 0.071 176.981 176.870 0.066 0.000 1.007 5 L CA 0.915 55.762 54.840 0.012 0.000 1.346 5 L CB -0.386 41.656 42.059 -0.029 0.000 1.929 5 L HN 0.528 nan 8.230 nan 0.000 0.915 6 K N 2.460 122.889 120.400 0.048 0.000 2.564 6 K HA 0.315 4.635 4.320 0.000 0.000 0.205 6 K C 0.024 176.650 176.600 0.044 0.000 1.053 6 K CA -0.150 56.166 56.287 0.048 0.000 1.072 6 K CB 0.386 32.905 32.500 0.031 0.000 0.822 6 K HN 0.476 nan 8.250 nan 0.000 0.497 7 K N 0.828 121.259 120.400 0.052 0.000 2.753 7 K HA 0.505 4.825 4.320 0.000 0.000 0.185 7 K C -0.755 175.882 176.600 0.062 0.000 1.071 7 K CA 0.308 56.622 56.287 0.044 0.000 0.999 7 K CB 1.132 33.652 32.500 0.033 0.000 1.244 7 K HN 0.511 nan 8.250 nan 0.000 0.594 8 G N -0.852 107.988 108.800 0.066 0.000 2.423 8 G HA2 -0.113 3.847 3.960 0.000 0.000 0.684 8 G HA3 -0.113 3.847 3.960 0.000 0.000 0.684 8 G C -0.503 174.462 174.900 0.107 0.000 1.309 8 G CA -0.587 44.558 45.100 0.075 0.000 0.950 8 G HN 0.127 nan 8.290 nan 0.000 0.587 9 V N 0.630 120.586 119.914 0.070 0.000 3.159 9 V HA 0.310 4.430 4.120 0.000 0.000 0.333 9 V C 1.542 177.519 176.094 -0.194 0.000 1.424 9 V CA 1.181 63.477 62.300 -0.006 0.000 1.125 9 V CB -1.195 30.556 31.823 -0.120 0.000 1.075 9 V HN 2.124 nan 8.190 nan 0.000 0.482 10 F N -0.543 119.415 119.950 0.013 0.000 3.124 10 F HA -0.290 4.237 4.527 0.000 0.000 0.282 10 F C 0.393 176.207 175.800 0.023 0.000 0.849 10 F CA 0.848 58.861 58.000 0.022 0.000 0.927 10 F CB -1.923 37.093 39.000 0.027 0.000 1.204 10 F HN 0.173 nan 8.300 nan 0.000 0.463 11 V N 3.224 122.882 119.914 -0.425 0.000 2.403 11 V HA 0.156 4.276 4.120 0.000 0.000 0.265 11 V C 0.863 176.877 176.094 -0.133 0.000 1.034 11 V CA -0.434 61.647 62.300 -0.364 0.000 1.036 11 V CB -0.257 31.360 31.823 -0.343 0.000 1.032 11 V HN 0.320 nan 8.190 nan 0.000 0.478 12 D N 4.851 125.226 120.400 -0.042 0.000 2.461 12 D HA -0.071 4.569 4.640 0.000 0.000 0.231 12 D C 0.872 177.150 176.300 -0.037 0.000 1.208 12 D CA 0.896 54.921 54.000 0.043 0.000 0.879 12 D CB 0.827 41.743 40.800 0.193 0.000 1.220 12 D HN 0.780 nan 8.370 nan 0.000 0.480 13 D N -0.687 119.756 120.400 0.071 0.000 2.137 13 D HA -0.145 4.495 4.640 0.000 0.000 0.202 13 D C 1.688 178.001 176.300 0.021 0.000 0.970 13 D CA 0.821 54.840 54.000 0.032 0.000 0.837 13 D CB -0.303 40.534 40.800 0.061 0.000 0.981 13 D HN 0.553 nan 8.370 nan 0.000 0.475 14 H N 0.668 119.740 119.070 0.003 0.000 2.545 14 H HA -0.109 4.447 4.556 0.000 0.000 0.294 14 H C 1.093 176.423 175.328 0.002 0.000 1.077 14 H CA 0.705 56.757 56.048 0.007 0.000 1.197 14 H CB -0.161 29.614 29.762 0.023 0.000 1.347 14 H HN 0.178 nan 8.280 nan 0.000 0.594 15 L N -0.420 120.669 121.223 -0.224 0.000 2.467 15 L HA 0.053 4.393 4.340 0.000 0.000 0.213 15 L C 2.403 179.200 176.870 -0.122 0.000 1.053 15 L CA 0.112 54.841 54.840 -0.185 0.000 0.847 15 L CB -0.907 40.997 42.059 -0.259 0.000 1.075 15 L HN 0.170 nan 8.230 nan 0.000 0.479 16 L N 0.808 121.963 121.223 -0.113 0.000 2.021 16 L HA -0.255 4.085 4.340 0.000 0.000 0.215 16 L C 2.545 179.373 176.870 -0.071 0.000 1.074 16 L CA 1.878 56.666 54.840 -0.087 0.000 0.760 16 L CB -0.719 41.298 42.059 -0.069 0.000 0.889 16 L HN 0.343 nan 8.230 nan 0.000 0.433 17 E N -0.260 119.911 120.200 -0.048 0.000 2.037 17 E HA -0.372 3.978 4.350 0.000 0.000 0.214 17 E C 2.244 178.812 176.600 -0.054 0.000 1.041 17 E CA 2.210 58.588 56.400 -0.036 0.000 0.872 17 E CB -0.178 29.517 29.700 -0.010 0.000 0.785 17 E HN 0.189 nan 8.360 nan 0.000 0.476 18 K N -0.097 120.270 120.400 -0.055 0.000 2.113 18 K HA -0.131 4.189 4.320 0.000 0.000 0.208 18 K C 1.944 178.470 176.600 -0.123 0.000 1.047 18 K CA 1.634 57.877 56.287 -0.073 0.000 0.928 18 K CB -0.398 32.066 32.500 -0.061 0.000 0.716 18 K HN 0.206 nan 8.250 nan 0.000 0.446 19 V N 0.830 120.659 119.914 -0.142 0.000 2.626 19 V HA -0.184 3.936 4.120 0.000 0.000 0.252 19 V C 2.166 178.149 176.094 -0.184 0.000 1.067 19 V CA 1.475 63.647 62.300 -0.213 0.000 1.081 19 V CB -0.469 31.254 31.823 -0.166 0.000 0.686 19 V HN 0.239 nan 8.190 nan 0.000 0.468 20 L N -0.512 120.642 121.223 -0.116 0.000 2.127 20 L HA -0.039 4.301 4.340 0.000 0.000 0.203 20 L C 2.637 179.459 176.870 -0.081 0.000 1.080 20 L CA 1.192 55.982 54.840 -0.083 0.000 0.768 20 L CB -0.498 41.526 42.059 -0.058 0.000 0.924 20 L HN 0.323 nan 8.230 nan 0.000 0.444 21 E N 0.243 120.395 120.200 -0.080 0.000 2.077 21 E HA -0.174 4.176 4.350 0.000 0.000 0.193 21 E C 2.048 178.599 176.600 -0.082 0.000 0.989 21 E CA 0.935 57.295 56.400 -0.066 0.000 0.800 21 E CB 0.028 29.695 29.700 -0.054 0.000 0.746 21 E HN 0.372 nan 8.360 nan 0.000 0.452 22 L N 1.568 122.713 121.223 -0.130 0.000 2.554 22 L HA -0.039 4.301 4.340 0.000 0.000 0.226 22 L C 2.010 178.785 176.870 -0.158 0.000 1.137 22 L CA 0.815 55.563 54.840 -0.154 0.000 0.863 22 L CB -0.832 41.085 42.059 -0.237 0.000 0.985 22 L HN 0.204 nan 8.230 nan 0.000 0.451 23 N N 1.398 120.012 118.700 -0.143 0.000 2.333 23 N HA -0.091 4.649 4.740 0.000 0.000 0.178 23 N C 1.058 176.544 175.510 -0.041 0.000 1.018 23 N CA 0.929 53.930 53.050 -0.082 0.000 0.882 23 N CB 0.015 38.460 38.487 -0.070 0.000 0.984 23 N HN 0.092 nan 8.380 nan 0.000 0.434 24 A N 0.218 123.010 122.820 -0.046 0.000 3.037 24 A HA 0.410 4.730 4.320 0.000 0.000 0.272 24 A C 0.083 177.652 177.584 -0.024 0.000 1.723 24 A CA -0.319 51.701 52.037 -0.029 0.000 1.413 24 A CB -0.571 18.412 19.000 -0.029 0.000 1.112 24 A HN 0.283 nan 8.150 nan 0.000 0.606 25 K N -0.466 119.926 120.400 -0.015 0.000 3.149 25 K HA -0.129 4.191 4.320 0.000 0.000 0.208 25 K C 0.623 177.225 176.600 0.004 0.000 1.233 25 K CA 0.736 57.019 56.287 -0.006 0.000 0.827 25 K CB -1.980 30.515 32.500 -0.009 0.000 2.024 25 K HN 1.917 nan 8.250 nan 0.000 0.619 26 G N 2.401 111.204 108.800 0.006 0.000 2.395 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.292 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.292 26 G C 0.479 175.409 174.900 0.049 0.000 0.953 26 G CA 1.546 46.675 45.100 0.050 0.000 1.207 26 G HN 0.415 nan 8.290 nan 0.000 0.503 27 E N 0.037 120.242 120.200 0.009 0.000 3.553 27 E HA 0.403 4.753 4.350 0.000 0.000 0.546 27 E C 1.969 178.592 176.600 0.038 0.000 0.242 27 E CA -0.048 56.359 56.400 0.012 0.000 3.197 27 E CB 0.077 29.768 29.700 -0.014 0.000 2.344 27 E HN 0.191 nan 8.360 nan 0.000 0.359 28 K N -0.250 120.160 120.400 0.018 0.000 2.822 28 K HA 0.065 4.385 4.320 0.000 0.000 0.237 28 K C 1.071 177.708 176.600 0.061 0.000 1.128 28 K CA 0.857 57.165 56.287 0.036 0.000 1.317 28 K CB -0.051 32.459 32.500 0.016 0.000 1.759 28 K HN 0.334 nan 8.250 nan 0.000 0.520 29 R N -1.379 119.141 120.500 0.034 0.000 2.110 29 R HA 0.189 4.529 4.340 0.000 0.000 0.136 29 R C 0.174 176.474 176.300 0.000 0.000 0.787 29 R CA -0.147 55.975 56.100 0.037 0.000 1.827 29 R CB -1.268 29.084 30.300 0.085 0.000 1.418 29 R HN 0.259 nan 8.270 nan 0.000 0.467 30 L N 3.007 124.230 121.223 0.000 0.000 2.584 30 L HA 0.397 4.737 4.340 0.000 0.000 0.272 30 L C -0.439 176.413 176.870 -0.030 0.000 1.195 30 L CA 0.518 55.352 54.840 -0.010 0.000 0.920 30 L CB 0.273 42.333 42.059 0.002 0.000 1.173 30 L HN 0.481 nan 8.230 nan 0.000 0.489 31 I N 3.816 124.353 120.570 -0.055 0.000 2.764 31 I HA 0.125 4.295 4.170 0.000 0.000 0.282 31 I C -1.602 174.428 176.117 -0.146 0.000 1.643 31 I CA -0.600 60.657 61.300 -0.072 0.000 1.128 31 I CB 0.769 38.731 38.000 -0.064 0.000 1.572 31 I HN 0.508 nan 8.210 nan 0.000 0.423 32 K N 4.449 124.725 120.400 -0.207 0.000 2.118 32 K HA 0.805 5.125 4.320 0.000 0.000 0.254 32 K C -0.299 176.071 176.600 -0.383 0.000 0.961 32 K CA -0.455 55.522 56.287 -0.518 0.000 0.876 32 K CB 1.959 33.932 32.500 -0.878 0.000 1.077 32 K HN 0.558 nan 8.250 nan 0.000 0.440 33 T N -1.135 113.108 114.554 -0.518 0.000 2.645 33 T HA 0.464 4.814 4.350 0.000 0.000 0.273 33 T C -0.851 173.807 174.700 -0.071 0.000 0.960 33 T CA -0.585 61.465 62.100 -0.083 0.000 1.051 33 T CB 0.697 69.558 68.868 -0.011 0.000 1.366 33 T HN 0.705 nan 8.240 nan 0.000 0.536 34 W N 0.463 121.871 121.300 0.180 0.000 1.425 34 W HA 0.198 4.858 4.660 0.000 0.000 0.185 34 W C 0.389 177.027 176.519 0.199 0.000 0.771 34 W CA -0.082 57.388 57.345 0.207 0.000 0.826 34 W CB -0.192 29.334 29.460 0.110 0.000 0.831 34 W HN 0.741 nan 8.180 nan 0.000 0.503 35 S N 2.082 118.012 115.700 0.384 0.000 2.681 35 S HA 0.258 4.728 4.470 0.000 0.000 0.313 35 S C 0.952 175.659 174.600 0.178 0.000 1.137 35 S CA -0.428 57.937 58.200 0.276 0.000 1.045 35 S CB 0.371 63.693 63.200 0.204 0.000 1.208 35 S HN 0.347 nan 8.310 nan 0.000 0.523 36 R N 2.199 122.821 120.500 0.203 0.000 2.206 36 R HA 0.108 4.448 4.340 0.000 0.000 0.198 36 R C 0.707 177.127 176.300 0.200 0.000 0.986 36 R CA -0.097 56.110 56.100 0.177 0.000 1.029 36 R CB -0.389 30.019 30.300 0.179 0.000 0.966 36 R HN 0.581 nan 8.270 nan 0.000 0.487 37 R N 2.081 122.717 120.500 0.226 0.000 4.160 37 R HA 0.130 4.470 4.340 0.000 0.000 0.216 37 R C -0.606 175.979 176.300 0.475 0.000 2.009 37 R CA 0.007 56.282 56.100 0.292 0.000 1.664 37 R CB -0.592 29.844 30.300 0.227 0.000 1.216 37 R HN 0.256 nan 8.270 nan 0.000 0.648 38 S N -2.525 113.359 115.700 0.306 0.000 2.618 38 S HA 0.549 5.019 4.470 0.000 0.000 0.277 38 S C -0.439 174.054 174.600 -0.179 0.000 1.138 38 S CA -1.018 57.159 58.200 -0.039 0.000 0.844 38 S CB 1.609 64.743 63.200 -0.111 0.000 1.127 38 S HN 0.099 nan 8.310 nan 0.000 0.474 39 T N 1.700 115.928 114.554 -0.543 0.000 2.913 39 T HA 0.461 4.811 4.350 0.000 0.000 0.287 39 T C 0.336 174.913 174.700 -0.206 0.000 1.008 39 T CA -0.443 61.477 62.100 -0.301 0.000 1.067 39 T CB 0.177 68.819 68.868 -0.378 0.000 0.996 39 T HN 0.516 nan 8.240 nan 0.000 0.513 40 I N 2.047 122.537 120.570 -0.133 0.000 2.638 40 I HA 0.164 4.334 4.170 0.000 0.000 0.286 40 I C 0.124 176.155 176.117 -0.144 0.000 1.088 40 I CA -0.579 60.626 61.300 -0.158 0.000 1.397 40 I CB 0.933 38.820 38.000 -0.189 0.000 1.414 40 I HN 0.244 nan 8.210 nan 0.000 0.566 41 V N 7.154 126.984 119.914 -0.139 0.000 2.546 41 V HA 0.202 4.322 4.120 0.000 0.000 0.284 41 V C -2.149 173.893 176.094 -0.087 0.000 1.050 41 V CA -1.613 60.621 62.300 -0.111 0.000 0.981 41 V CB 0.857 32.619 31.823 -0.102 0.000 0.990 41 V HN 0.599 nan 8.190 nan 0.000 0.474 42 P HA 0.136 nan 4.420 nan 0.000 0.271 42 P C 0.480 177.755 177.300 -0.042 0.000 1.220 42 P CA 0.262 63.329 63.100 -0.055 0.000 0.768 42 P CB 0.337 32.009 31.700 -0.047 0.000 0.848 43 E N 1.415 121.590 120.200 -0.042 0.000 3.763 43 E HA -0.179 4.171 4.350 0.000 0.000 0.319 43 E C -0.206 176.393 176.600 -0.002 0.000 0.804 43 E CA 0.522 56.905 56.400 -0.027 0.000 1.196 43 E CB -0.835 28.859 29.700 -0.010 0.000 1.607 43 E HN 0.328 nan 8.360 nan 0.000 0.431 44 M N 0.190 119.778 119.600 -0.020 0.000 2.637 44 M HA 0.139 4.619 4.480 0.000 0.000 0.286 44 M C 0.427 176.632 176.300 -0.159 0.000 1.246 44 M CA -0.131 55.214 55.300 0.075 0.000 0.978 44 M CB 0.240 32.854 32.600 0.024 0.000 1.417 44 M HN 0.123 nan 8.290 nan 0.000 0.487 45 V N -1.766 117.957 119.914 -0.318 0.000 2.924 45 V HA 0.777 4.897 4.120 0.000 0.000 0.305 45 V C 1.291 176.970 176.094 -0.692 0.000 1.073 45 V CA 0.331 62.365 62.300 -0.444 0.000 1.098 45 V CB 0.531 32.182 31.823 -0.287 0.000 1.000 45 V HN 0.778 nan 8.190 nan 0.000 0.484 46 G N 2.260 110.611 108.800 -0.747 0.000 2.377 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.250 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.250 46 G C 0.264 174.938 174.900 -0.377 0.000 1.039 46 G CA 0.566 45.330 45.100 -0.559 0.000 0.625 46 G HN 1.296 nan 8.290 nan 0.000 0.526 47 H N 2.627 121.549 119.070 -0.245 0.000 3.330 47 H HA 0.368 4.924 4.556 0.000 0.000 0.260 47 H C 0.916 176.128 175.328 -0.194 0.000 1.439 47 H CA 0.769 56.716 56.048 -0.167 0.000 1.540 47 H CB -0.724 28.951 29.762 -0.145 0.000 1.698 47 H HN 0.468 nan 8.280 nan 0.000 0.516 48 T N 1.349 115.886 114.554 -0.029 0.000 2.775 48 T HA 0.278 4.628 4.350 0.000 0.000 0.281 48 T C 0.592 175.268 174.700 -0.040 0.000 0.908 48 T CA -0.785 61.297 62.100 -0.031 0.000 1.123 48 T CB -0.740 68.171 68.868 0.073 0.000 0.879 48 T HN 0.154 nan 8.240 nan 0.000 0.547 49 I N 2.694 123.215 120.570 -0.081 0.000 2.325 49 I HA 0.434 4.604 4.170 0.000 0.000 0.291 49 I C 0.832 176.885 176.117 -0.106 0.000 1.019 49 I CA -0.946 60.291 61.300 -0.105 0.000 1.302 49 I CB 0.553 38.478 38.000 -0.124 0.000 1.401 49 I HN 0.726 nan 8.210 nan 0.000 0.485 50 A N 7.086 129.816 122.820 -0.150 0.000 2.805 50 A HA 0.473 4.793 4.320 0.000 0.000 0.301 50 A C 0.335 177.788 177.584 -0.219 0.000 1.557 50 A CA -0.442 51.507 52.037 -0.146 0.000 1.254 50 A CB -0.795 18.113 19.000 -0.154 0.000 1.114 50 A HN 0.539 nan 8.150 nan 0.000 0.553 51 V N 1.758 121.635 119.914 -0.061 0.000 2.963 51 V HA -0.021 4.099 4.120 0.000 0.000 0.306 51 V C 0.197 176.407 176.094 0.193 0.000 1.077 51 V CA 0.138 62.447 62.300 0.015 0.000 1.124 51 V CB 0.225 32.083 31.823 0.058 0.000 0.987 51 V HN 0.684 nan 8.190 nan 0.000 0.487 52 Y N 4.038 124.375 120.300 0.062 0.000 2.342 52 Y HA 0.321 4.871 4.550 0.000 0.000 0.334 52 Y C 1.239 177.138 175.900 -0.002 0.000 1.067 52 Y CA -0.907 57.185 58.100 -0.014 0.000 1.128 52 Y CB 1.213 39.448 38.460 -0.376 0.000 1.200 52 Y HN 0.740 nan 8.280 nan 0.000 0.464 53 N N 2.476 120.952 118.700 -0.373 0.000 2.220 53 N HA 0.188 4.928 4.740 0.000 0.000 0.195 53 N C 0.885 176.241 175.510 -0.257 0.000 1.123 53 N CA 0.835 53.756 53.050 -0.215 0.000 0.874 53 N CB 1.076 39.466 38.487 -0.161 0.000 0.995 53 N HN 0.931 nan 8.380 nan 0.000 0.498 54 G N 0.594 109.036 108.800 -0.597 0.000 2.551 54 G HA2 -0.194 3.766 3.960 0.000 0.000 0.186 54 G HA3 -0.194 3.766 3.960 0.000 0.000 0.186 54 G C 0.758 175.454 174.900 -0.339 0.000 1.002 54 G CA 0.259 45.211 45.100 -0.247 0.000 0.723 54 G HN 0.384 nan 8.290 nan 0.000 0.481 55 K N -0.110 119.912 120.400 -0.630 0.000 2.313 55 K HA 0.399 4.719 4.320 0.000 0.000 0.215 55 K C 1.296 177.641 176.600 -0.425 0.000 1.109 55 K CA 1.160 57.244 56.287 -0.338 0.000 0.895 55 K CB 0.246 32.627 32.500 -0.200 0.000 1.234 55 K HN 0.551 nan 8.250 nan 0.000 0.463 56 Q N -1.421 118.023 119.800 -0.594 0.000 3.110 56 Q HA 0.287 4.627 4.340 0.000 0.000 0.360 56 Q C -1.121 174.665 176.000 -0.355 0.000 0.820 56 Q CA -0.943 54.674 55.803 -0.311 0.000 0.845 56 Q CB 1.038 29.718 28.738 -0.096 0.000 1.357 56 Q HN 0.040 nan 8.270 nan 0.000 0.480 57 H N 1.118 120.189 119.070 0.002 0.000 2.597 57 H HA 0.337 4.893 4.556 0.000 0.000 0.303 57 H C -0.626 174.677 175.328 -0.042 0.000 1.057 57 H CA -0.477 55.552 56.048 -0.030 0.000 1.261 57 H CB 1.389 31.124 29.762 -0.044 0.000 1.397 57 H HN 0.498 nan 8.280 nan 0.000 0.461 58 V N 3.208 123.171 119.914 0.082 0.000 2.352 58 V HA 0.216 4.336 4.120 0.000 0.000 0.253 58 V C -2.161 173.967 176.094 0.056 0.000 1.083 58 V CA -1.939 60.389 62.300 0.046 0.000 0.993 58 V CB 0.206 32.045 31.823 0.027 0.000 1.111 58 V HN 0.468 nan 8.190 nan 0.000 0.490 59 P HA 0.003 nan 4.420 nan 0.000 0.253 59 P C -0.371 176.972 177.300 0.072 0.000 1.170 59 P CA 0.741 63.872 63.100 0.052 0.000 0.806 59 P CB 1.112 32.842 31.700 0.049 0.000 0.775 60 V N 6.126 126.082 119.914 0.070 0.000 2.409 60 V HA 0.209 4.329 4.120 0.000 0.000 0.291 60 V C 0.404 176.555 176.094 0.095 0.000 1.020 60 V CA -0.818 61.544 62.300 0.104 0.000 0.848 60 V CB 1.146 33.033 31.823 0.105 0.000 0.990 60 V HN 0.373 nan 8.190 nan 0.000 0.430 61 Y N 6.823 127.126 120.300 0.005 0.000 3.014 61 Y HA 0.409 4.959 4.550 0.000 0.000 0.414 61 Y C 0.440 176.301 175.900 -0.066 0.000 0.805 61 Y CA 1.177 59.265 58.100 -0.021 0.000 1.716 61 Y CB 0.322 38.780 38.460 -0.003 0.000 1.440 61 Y HN 0.607 nan 8.280 nan 0.000 0.677 62 I N 0.416 120.724 120.570 -0.436 0.000 2.772 62 I HA 0.070 4.240 4.170 0.000 0.000 0.274 62 I C -0.864 175.025 176.117 -0.378 0.000 1.552 62 I CA 0.328 61.377 61.300 -0.418 0.000 1.274 62 I CB -0.004 37.716 38.000 -0.467 0.000 1.639 62 I HN 0.596 nan 8.210 nan 0.000 0.402 63 T N 3.595 118.115 114.554 -0.057 0.000 2.876 63 T HA 0.505 4.855 4.350 0.000 0.000 0.277 63 T C 1.145 175.842 174.700 -0.005 0.000 0.997 63 T CA 0.483 62.597 62.100 0.023 0.000 0.966 63 T CB 0.982 69.937 68.868 0.145 0.000 1.312 63 T HN 0.661 nan 8.240 nan 0.000 0.598 64 E N 0.818 121.030 120.200 0.021 0.000 2.005 64 E HA -0.136 4.214 4.350 0.000 0.000 0.191 64 E C 1.703 178.328 176.600 0.043 0.000 0.987 64 E CA 1.301 57.709 56.400 0.014 0.000 0.814 64 E CB -0.580 29.129 29.700 0.015 0.000 0.772 64 E HN 0.584 nan 8.360 nan 0.000 0.453 65 N N 1.756 120.497 118.700 0.067 0.000 2.144 65 N HA -0.208 4.532 4.740 0.000 0.000 0.195 65 N C 0.950 176.548 175.510 0.146 0.000 1.006 65 N CA 1.971 55.076 53.050 0.092 0.000 0.880 65 N CB -0.727 37.821 38.487 0.101 0.000 1.018 65 N HN 0.480 nan 8.380 nan 0.000 0.443 66 M N -1.362 118.350 119.600 0.185 0.000 2.152 66 M HA 0.476 4.956 4.480 0.000 0.000 0.354 66 M C -0.581 175.814 176.300 0.159 0.000 1.173 66 M CA -0.361 55.133 55.300 0.323 0.000 1.110 66 M CB 1.350 34.254 32.600 0.506 0.000 1.366 66 M HN -0.180 nan 8.290 nan 0.000 0.415 67 V N 1.936 121.908 119.914 0.097 0.000 3.155 67 V HA 0.210 4.330 4.120 0.000 0.000 0.225 67 V C 2.009 178.086 176.094 -0.027 0.000 1.462 67 V CA 0.906 63.201 62.300 -0.009 0.000 1.270 67 V CB -0.138 31.662 31.823 -0.037 0.000 1.112 67 V HN 0.893 nan 8.190 nan 0.000 0.479 68 G N 0.439 109.183 108.800 -0.094 0.000 2.443 68 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 68 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 68 G C 0.632 175.484 174.900 -0.080 0.000 1.131 68 G CA 0.507 45.526 45.100 -0.134 0.000 0.775 68 G HN 0.561 nan 8.290 nan 0.000 0.547 69 H N 1.744 120.924 119.070 0.183 0.000 2.975 69 H HA 0.148 4.704 4.556 0.000 0.000 0.303 69 H C 0.564 176.084 175.328 0.320 0.000 1.023 69 H CA -0.091 56.124 56.048 0.278 0.000 1.473 69 H CB 0.787 30.778 29.762 0.381 0.000 1.498 69 H HN 0.090 nan 8.280 nan 0.000 0.549 70 K N 2.929 123.540 120.400 0.352 0.000 2.213 70 K HA -0.010 4.310 4.320 0.000 0.000 0.243 70 K C 1.857 178.648 176.600 0.319 0.000 1.085 70 K CA -0.401 56.041 56.287 0.257 0.000 0.818 70 K CB 0.387 33.052 32.500 0.275 0.000 1.106 70 K HN 0.477 nan 8.250 nan 0.000 0.520 71 L N 0.276 121.622 121.223 0.205 0.000 2.049 71 L HA -0.061 4.279 4.340 0.000 0.000 0.203 71 L C 2.375 179.425 176.870 0.301 0.000 1.074 71 L CA 1.587 56.551 54.840 0.206 0.000 0.749 71 L CB -0.999 41.114 42.059 0.090 0.000 0.907 71 L HN 0.876 nan 8.230 nan 0.000 0.439 72 G N 0.017 108.948 108.800 0.218 0.000 2.562 72 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 72 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 72 G C 1.148 176.133 174.900 0.140 0.000 1.102 72 G CA 0.657 45.857 45.100 0.166 0.000 0.742 72 G HN 0.471 nan 8.290 nan 0.000 0.587 73 E N -0.752 119.558 120.200 0.182 0.000 2.365 73 E HA 0.206 4.556 4.350 0.000 0.000 0.188 73 E C -0.009 176.355 176.600 -0.392 0.000 1.102 73 E CA -0.171 56.197 56.400 -0.053 0.000 0.927 73 E CB -0.039 29.620 29.700 -0.070 0.000 1.073 73 E HN 0.617 nan 8.360 nan 0.000 0.467 74 F N -0.470 119.484 119.950 0.007 0.000 2.993 74 F HA 0.317 4.844 4.527 0.000 0.000 0.338 74 F C 0.074 175.875 175.800 0.003 0.000 1.199 74 F CA -0.502 57.499 58.000 0.002 0.000 1.069 74 F CB 1.340 40.348 39.000 0.013 0.000 1.294 74 F HN -0.118 nan 8.300 nan 0.000 0.513 75 A N 2.072 124.968 122.820 0.126 0.000 2.446 75 A HA 0.673 4.993 4.320 0.000 0.000 0.282 75 A C -2.941 174.657 177.584 0.023 0.000 1.102 75 A CA -1.321 50.759 52.037 0.072 0.000 0.737 75 A CB 0.947 19.997 19.000 0.084 0.000 1.212 75 A HN -0.080 nan 8.150 nan 0.000 0.434 76 P HA 0.224 nan 4.420 nan 0.000 0.287 76 P C 0.569 177.856 177.300 -0.022 0.000 1.281 76 P CA -0.031 63.059 63.100 -0.016 0.000 0.781 76 P CB 1.277 32.963 31.700 -0.023 0.000 0.903 77 T N 0.696 115.241 114.554 -0.014 0.000 3.188 77 T HA 0.227 4.577 4.350 0.000 0.000 0.250 77 T C 0.717 175.408 174.700 -0.016 0.000 1.077 77 T CA -0.077 62.010 62.100 -0.022 0.000 0.967 77 T CB 0.062 68.930 68.868 -0.000 0.000 1.006 77 T HN 0.324 nan 8.240 nan 0.000 0.552 78 R N 0.315 120.810 120.500 -0.010 0.000 2.987 78 R HA 0.659 4.999 4.340 0.000 0.000 0.248 78 R C -1.021 175.288 176.300 0.015 0.000 1.264 78 R CA -0.902 55.201 56.100 0.004 0.000 1.026 78 R CB 1.523 31.830 30.300 0.012 0.000 1.286 78 R HN 0.210 nan 8.270 nan 0.000 0.483 79 T N -0.098 114.481 114.554 0.041 0.000 2.840 79 T HA 0.420 4.770 4.350 0.000 0.000 0.287 79 T C -1.273 173.533 174.700 0.176 0.000 0.991 79 T CA -0.654 61.491 62.100 0.075 0.000 0.964 79 T CB 0.825 69.723 68.868 0.050 0.000 0.954 79 T HN 0.645 nan 8.240 nan 0.000 0.438 80 Y N 2.384 122.674 120.300 -0.018 0.000 2.927 80 Y HA -0.141 4.409 4.550 0.000 0.000 0.044 80 Y C -0.918 174.971 175.900 -0.017 0.000 2.329 80 Y CA -0.583 57.507 58.100 -0.016 0.000 1.132 80 Y CB -0.851 37.601 38.460 -0.013 0.000 1.840 80 Y HN 0.770 nan 8.280 nan 0.000 0.287 81 R N 1.922 122.284 120.500 -0.230 0.000 3.055 81 R HA 0.987 5.327 4.340 0.000 0.000 0.231 81 R C 0.652 176.767 176.300 -0.308 0.000 1.443 81 R CA -0.670 55.284 56.100 -0.242 0.000 1.063 81 R CB 1.063 31.290 30.300 -0.122 0.000 1.514 81 R HN 0.937 nan 8.270 nan 0.000 0.510 82 G N 0.000 108.676 108.800 -0.207 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925