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 3fg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.677 174.600 0.129 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 L N 0.795 122.121 121.223 0.172 0.000 2.353 2 L HA 0.090 4.430 4.340 -0.001 0.000 0.220 2 L C 2.018 179.005 176.870 0.195 0.000 1.133 2 L CA 1.118 56.113 54.840 0.258 0.000 0.798 2 L CB -1.121 41.077 42.059 0.230 0.000 0.922 2 L HN 0.720 nan 8.230 nan 0.000 0.445 3 L N -0.961 120.326 121.223 0.107 0.000 2.027 3 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 3 L C 2.468 179.389 176.870 0.085 0.000 1.074 3 L CA 1.473 56.355 54.840 0.071 0.000 0.745 3 L CB -1.108 40.964 42.059 0.022 0.000 0.898 3 L HN 0.246 nan 8.230 nan 0.000 0.433 4 E N -1.292 118.934 120.200 0.044 0.000 2.072 4 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 4 E C 1.992 178.765 176.600 0.289 0.000 0.982 4 E CA 0.713 57.173 56.400 0.099 0.000 0.803 4 E CB -0.390 29.123 29.700 -0.311 0.000 0.755 4 E HN 0.222 nan 8.360 nan 0.000 0.453 5 F N 1.038 121.067 119.950 0.133 0.000 2.126 5 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 5 F C 2.136 178.000 175.800 0.107 0.000 1.096 5 F CA 1.715 59.807 58.000 0.154 0.000 1.255 5 F CB -0.859 38.264 39.000 0.206 0.000 0.997 5 F HN 0.065 nan 8.300 nan 0.000 0.479 6 G N -0.359 108.496 108.800 0.092 0.000 2.408 6 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 6 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 6 G C 1.846 176.750 174.900 0.007 0.000 1.150 6 G CA 0.682 45.762 45.100 -0.033 0.000 0.776 6 G HN 0.342 nan 8.290 nan 0.000 0.542 7 K N -0.305 120.148 120.400 0.088 0.000 2.057 7 K HA 0.069 4.389 4.320 -0.001 0.000 0.206 7 K C 2.437 179.115 176.600 0.130 0.000 1.050 7 K CA 0.856 57.213 56.287 0.115 0.000 0.935 7 K CB -0.228 32.372 32.500 0.167 0.000 0.715 7 K HN 0.328 nan 8.250 nan 0.000 0.439 8 M N 0.826 120.511 119.600 0.141 0.000 2.080 8 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 8 M C 1.977 178.278 176.300 0.001 0.000 1.068 8 M CA 1.611 56.947 55.300 0.061 0.000 1.109 8 M CB -0.094 32.513 32.600 0.012 0.000 1.342 8 M HN 0.139 nan 8.290 nan 0.000 0.405 9 I N -0.158 120.359 120.570 -0.088 0.000 2.179 9 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 9 I C 2.320 178.414 176.117 -0.038 0.000 1.088 9 I CA 0.928 62.154 61.300 -0.124 0.000 1.357 9 I CB -0.538 37.275 38.000 -0.311 0.000 1.051 9 I HN 0.356 nan 8.210 nan 0.000 0.409 10 L N 1.090 122.303 121.223 -0.017 0.000 2.012 10 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 10 L C 2.395 179.279 176.870 0.022 0.000 1.073 10 L CA 1.926 56.771 54.840 0.008 0.000 0.748 10 L CB -0.646 41.422 42.059 0.015 0.000 0.891 10 L HN 0.216 nan 8.230 nan 0.000 0.431 11 E N -0.823 119.402 120.200 0.042 0.000 2.110 11 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 11 E C 2.030 178.655 176.600 0.042 0.000 0.988 11 E CA 1.321 57.754 56.400 0.055 0.000 0.804 11 E CB -0.058 29.701 29.700 0.098 0.000 0.745 11 E HN 0.530 nan 8.360 nan 0.000 0.458 12 E N -0.011 120.209 120.200 0.034 0.000 2.051 12 E HA -0.093 4.257 4.350 -0.001 0.000 0.189 12 E C 2.119 178.737 176.600 0.030 0.000 0.979 12 E CA 1.788 58.206 56.400 0.030 0.000 0.803 12 E CB 0.126 29.841 29.700 0.025 0.000 0.761 12 E HN 0.309 nan 8.360 nan 0.000 0.451 13 T N -3.481 111.090 114.554 0.029 0.000 3.015 13 T HA 0.444 4.794 4.350 -0.001 0.000 0.250 13 T C 0.989 175.689 174.700 0.001 0.000 1.057 13 T CA 0.382 62.499 62.100 0.028 0.000 1.066 13 T CB 0.367 69.272 68.868 0.062 0.000 0.959 13 T HN 0.328 nan 8.240 nan 0.000 0.488 17 L N 2.326 123.524 121.223 -0.041 0.000 2.331 17 L HA 0.229 4.568 4.340 -0.001 0.000 0.278 17 L C 1.528 178.409 176.870 0.018 0.000 1.106 17 L CA 0.081 54.915 54.840 -0.010 0.000 0.824 17 L CB 1.261 43.311 42.059 -0.014 0.000 1.142 17 L HN 0.992 nan 8.230 nan 0.000 0.443 18 A N 5.289 128.131 122.820 0.038 0.000 1.903 18 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 18 A C 0.968 178.600 177.584 0.080 0.000 1.191 18 A CA 1.353 53.432 52.037 0.069 0.000 0.638 18 A CB -0.506 18.477 19.000 -0.028 0.000 0.823 18 A HN 0.601 nan 8.150 nan 0.000 0.451 19 I N 0.230 120.832 120.570 0.053 0.000 2.354 19 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 19 I C -1.756 174.377 176.117 0.026 0.000 0.989 19 I CA -1.729 59.605 61.300 0.057 0.000 1.188 19 I CB 2.109 40.146 38.000 0.062 0.000 1.342 19 I HN 0.133 nan 8.210 nan 0.000 0.457 20 P HA 0.187 nan 4.420 nan 0.000 0.272 20 P C 0.717 178.027 177.300 0.017 0.000 1.408 20 P CA 0.049 63.169 63.100 0.034 0.000 0.996 20 P CB 0.738 32.457 31.700 0.032 0.000 1.481 21 S N -0.397 115.264 115.700 -0.066 0.000 2.383 21 S HA -0.066 4.404 4.470 -0.001 0.000 0.227 21 S C 0.839 175.236 174.600 -0.339 0.000 1.026 21 S CA 1.164 59.233 58.200 -0.220 0.000 0.981 21 S CB -0.548 62.345 63.200 -0.512 0.000 0.818 21 S HN 0.289 nan 8.310 nan 0.000 0.472 22 Y N 0.331 120.639 120.300 0.013 0.000 2.527 22 Y HA 0.256 4.805 4.550 -0.003 0.000 0.247 22 Y C 2.123 178.069 175.900 0.077 0.000 1.138 22 Y CA -0.203 57.873 58.100 -0.041 0.000 1.228 22 Y CB -0.060 38.206 38.460 -0.323 0.000 1.252 22 Y HN 0.229 nan 8.280 nan 0.000 0.531 23 S N -0.773 115.050 115.700 0.204 0.000 2.489 23 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 23 S C 1.093 175.826 174.600 0.221 0.000 0.995 23 S CA 0.677 59.002 58.200 0.207 0.000 0.934 23 S CB -0.259 63.035 63.200 0.156 0.000 0.771 23 S HN 0.249 nan 8.310 nan 0.000 0.522 24 S N -0.564 115.263 115.700 0.213 0.000 2.828 24 S HA 0.349 4.819 4.470 -0.001 0.000 0.240 24 S C -0.826 173.899 174.600 0.209 0.000 0.912 24 S CA -0.804 57.517 58.200 0.202 0.000 1.100 24 S CB -0.692 62.594 63.200 0.144 0.000 1.271 24 S HN 0.385 nan 8.310 nan 0.000 0.476 25 Y N 2.550 122.913 120.300 0.105 0.000 2.323 25 Y HA 0.584 5.133 4.550 -0.001 0.000 0.331 25 Y C 1.131 177.051 175.900 0.033 0.000 1.092 25 Y CA 1.175 59.302 58.100 0.045 0.000 1.150 25 Y CB 0.731 39.178 38.460 -0.022 0.000 1.200 25 Y HN 0.747 nan 8.280 nan 0.000 0.472 26 G N 2.963 111.618 108.800 -0.241 0.000 2.594 26 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.297 26 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.297 26 G C 0.738 175.603 174.900 -0.059 0.000 1.273 26 G CA 0.247 45.167 45.100 -0.299 0.000 0.974 26 G HN 0.880 nan 8.290 nan 0.000 0.552 27 c N -1.359 117.207 118.600 -0.055 0.000 2.912 27 c HA 0.476 5.045 4.570 -0.001 0.000 0.274 27 c C 1.783 175.684 174.090 -0.316 0.000 1.248 27 c CA 1.097 57.356 56.329 -0.116 0.000 1.694 27 c CB -0.945 41.459 42.510 -0.177 0.000 2.024 27 c HN 0.497 nan 8.230 nan 0.000 0.605 28 Y N -1.629 118.763 120.300 0.154 0.000 2.425 28 Y HA 0.256 4.806 4.550 -0.001 0.000 0.261 28 Y C 1.275 177.308 175.900 0.221 0.000 1.084 28 Y CA -0.374 57.840 58.100 0.190 0.000 1.248 28 Y CB -0.105 38.495 38.460 0.233 0.000 1.270 28 Y HN 0.071 nan 8.280 nan 0.000 0.524 29 c N 2.294 121.118 118.600 0.373 0.000 2.540 29 c HA 0.616 5.186 4.570 -0.001 0.000 0.377 29 c C 1.262 175.549 174.090 0.328 0.000 1.274 29 c CA 0.600 57.152 56.329 0.372 0.000 1.718 29 c CB -1.114 41.638 42.510 0.403 0.000 2.391 29 c HN 0.875 nan 8.230 nan 0.000 0.565 30 G N 3.437 112.433 108.800 0.326 0.000 2.460 30 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.207 30 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.207 30 G C -0.620 174.474 174.900 0.323 0.000 1.170 30 G CA -0.221 45.072 45.100 0.321 0.000 1.151 30 G HN 0.692 nan 8.290 nan 0.000 0.575 31 W N 2.343 123.729 121.300 0.144 0.000 2.126 31 W HA 0.487 5.146 4.660 -0.002 0.000 0.346 31 W C 1.146 177.719 176.519 0.091 0.000 1.279 31 W CA 2.712 60.127 57.345 0.116 0.000 1.259 31 W CB 0.346 29.861 29.460 0.091 0.000 1.133 31 W HN 2.341 nan 8.180 nan 0.000 0.592 32 G N 1.331 109.728 108.800 -0.672 0.000 2.907 32 G HA2 0.282 4.242 3.960 -0.001 0.000 0.242 32 G HA3 0.282 4.242 3.960 -0.001 0.000 0.242 32 G C -0.246 174.516 174.900 -0.230 0.000 1.448 32 G CA -0.278 44.472 45.100 -0.582 0.000 0.911 32 G HN 1.637 nan 8.290 nan 0.000 0.553 33 G N -0.289 108.376 108.800 -0.225 0.000 2.160 33 G HA2 0.646 4.606 3.960 -0.001 0.000 0.288 33 G HA3 0.646 4.606 3.960 -0.001 0.000 0.288 33 G C -0.823 173.997 174.900 -0.133 0.000 1.335 33 G CA 0.298 45.298 45.100 -0.166 0.000 1.249 33 G HN 0.647 nan 8.290 nan 0.000 0.614 34 K N 0.977 121.106 120.400 -0.451 0.000 2.562 34 K HA 0.707 5.027 4.320 -0.001 0.000 0.267 34 K C 0.303 176.829 176.600 -0.123 0.000 0.938 34 K CA 0.180 56.404 56.287 -0.105 0.000 0.840 34 K CB 2.599 35.069 32.500 -0.049 0.000 1.390 34 K HN 1.752 nan 8.250 nan 0.000 0.428 35 G N 0.567 109.414 108.800 0.079 0.000 2.660 35 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 35 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 35 G C -0.998 173.996 174.900 0.156 0.000 1.345 35 G CA -0.649 44.498 45.100 0.078 0.000 0.877 35 G HN 0.467 nan 8.290 nan 0.000 0.549 36 T N 3.327 117.920 114.554 0.066 0.000 2.767 36 T HA 0.596 4.945 4.350 -0.001 0.000 0.284 36 T C -2.302 172.396 174.700 -0.004 0.000 0.973 36 T CA -0.526 61.566 62.100 -0.013 0.000 0.996 36 T CB 1.669 70.507 68.868 -0.049 0.000 0.927 36 T HN 0.495 nan 8.240 nan 0.000 0.456 37 P HA 0.061 nan 4.420 nan 0.000 0.262 37 P C 0.745 177.956 177.300 -0.149 0.000 1.182 37 P CA -0.234 62.842 63.100 -0.040 0.000 0.761 37 P CB 0.582 32.191 31.700 -0.151 0.000 0.795 38 K N 2.110 122.344 120.400 -0.278 0.000 2.148 38 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 38 K C 0.773 177.124 176.600 -0.415 0.000 1.050 38 K CA 1.535 57.523 56.287 -0.498 0.000 0.942 38 K CB -0.458 31.352 32.500 -1.150 0.000 0.724 38 K HN 0.662 nan 8.250 nan 0.000 0.446 39 D N -3.228 116.997 120.400 -0.292 0.000 2.851 39 D HA 0.222 4.862 4.640 -0.001 0.000 0.339 39 D C 0.658 176.928 176.300 -0.050 0.000 1.347 39 D CA -0.002 53.913 54.000 -0.143 0.000 0.888 39 D CB 0.173 40.900 40.800 -0.122 0.000 1.431 39 D HN -0.152 nan 8.370 nan 0.000 0.509 40 A N -0.029 122.788 122.820 -0.004 0.000 1.892 40 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 40 A C 1.987 179.601 177.584 0.049 0.000 1.188 40 A CA 3.017 55.066 52.037 0.020 0.000 0.631 40 A CB -1.459 17.563 19.000 0.037 0.000 0.822 40 A HN 0.641 nan 8.150 nan 0.000 0.447 41 T N -0.435 114.155 114.554 0.061 0.000 2.788 41 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 41 T C 1.682 176.462 174.700 0.133 0.000 1.044 41 T CA 1.602 63.757 62.100 0.091 0.000 1.139 41 T CB -0.380 68.393 68.868 -0.157 0.000 0.867 41 T HN 0.548 nan 8.240 nan 0.000 0.454 42 D N 0.709 121.174 120.400 0.109 0.000 2.178 42 D HA -0.011 4.628 4.640 -0.001 0.000 0.202 42 D C 2.355 178.748 176.300 0.155 0.000 0.974 42 D CA 0.796 54.901 54.000 0.175 0.000 0.841 42 D CB -0.044 40.797 40.800 0.068 0.000 0.953 42 D HN 0.236 nan 8.370 nan 0.000 0.478 43 R N -0.554 119.987 120.500 0.069 0.000 2.092 43 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 43 R C 2.530 178.877 176.300 0.080 0.000 1.119 43 R CA 1.082 57.212 56.100 0.051 0.000 0.970 43 R CB -0.457 29.841 30.300 -0.003 0.000 0.864 43 R HN 0.287 nan 8.270 nan 0.000 0.440 44 c N -0.226 118.403 118.600 0.049 0.000 2.413 44 c HA -0.188 4.381 4.570 -0.001 0.000 0.276 44 c C 2.902 176.969 174.090 -0.039 0.000 1.236 44 c CA 0.421 56.710 56.329 -0.067 0.000 1.735 44 c CB -0.897 41.505 42.510 -0.181 0.000 2.031 44 c HN 0.627 nan 8.230 nan 0.000 0.474 45 c N -0.197 118.488 118.600 0.141 0.000 2.440 45 c HA -0.103 4.466 4.570 -0.001 0.000 0.278 45 c C 2.426 176.605 174.090 0.149 0.000 1.295 45 c CA 0.856 57.316 56.329 0.218 0.000 1.738 45 c CB -1.672 41.062 42.510 0.374 0.000 1.987 45 c HN 0.679 nan 8.230 nan 0.000 0.492 46 F N 1.748 121.655 119.950 -0.070 0.000 2.134 46 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 46 F C 2.192 177.847 175.800 -0.241 0.000 1.097 46 F CA 1.708 59.497 58.000 -0.352 0.000 1.264 46 F CB -0.478 38.150 39.000 -0.621 0.000 1.001 46 F HN 0.033 nan 8.300 nan 0.000 0.479 47 V N 0.323 120.124 119.914 -0.189 0.000 2.427 47 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 47 V C 2.562 178.478 176.094 -0.297 0.000 1.051 47 V CA 2.244 64.384 62.300 -0.266 0.000 1.048 47 V CB -1.052 30.706 31.823 -0.109 0.000 0.666 47 V HN 0.526 nan 8.190 nan 0.000 0.456 48 H N 0.114 118.979 119.070 -0.342 0.000 2.321 48 H HA -0.199 4.357 4.556 -0.001 0.000 0.300 48 H C 2.182 177.189 175.328 -0.536 0.000 1.087 48 H CA 2.154 57.930 56.048 -0.452 0.000 1.319 48 H CB 0.063 29.577 29.762 -0.414 0.000 1.379 48 H HN 0.393 nan 8.280 nan 0.000 0.501 49 D N 0.064 120.234 120.400 -0.384 0.000 2.116 49 D HA -0.155 4.485 4.640 -0.001 0.000 0.193 49 D C 2.563 178.635 176.300 -0.381 0.000 0.998 49 D CA 1.339 55.130 54.000 -0.349 0.000 0.836 49 D CB -0.725 39.976 40.800 -0.164 0.000 0.951 49 D HN 0.351 nan 8.370 nan 0.000 0.449 50 c N -0.097 118.203 118.600 -0.500 0.000 2.413 50 c HA -0.164 4.406 4.570 -0.001 0.000 0.277 50 c C 3.049 176.965 174.090 -0.289 0.000 1.265 50 c CA 0.230 56.302 56.329 -0.428 0.000 1.752 50 c CB -1.007 41.181 42.510 -0.537 0.000 1.998 50 c HN 0.509 nan 8.230 nan 0.000 0.489 51 c N -0.250 118.156 118.600 -0.324 0.000 2.432 51 c HA -0.131 4.439 4.570 -0.001 0.000 0.277 51 c C 2.648 176.663 174.090 -0.124 0.000 1.249 51 c CA 0.971 57.153 56.329 -0.244 0.000 1.725 51 c CB -1.455 40.867 42.510 -0.312 0.000 2.028 51 c HN 0.655 nan 8.230 nan 0.000 0.477 52 Y N 1.173 121.262 120.300 -0.351 0.000 2.224 52 Y HA 0.028 4.577 4.550 -0.002 0.000 0.289 52 Y C 2.701 178.481 175.900 -0.200 0.000 1.146 52 Y CA 1.194 59.123 58.100 -0.286 0.000 1.182 52 Y CB -1.602 36.674 38.460 -0.306 0.000 0.983 52 Y HN 0.427 nan 8.280 nan 0.000 0.524 53 G N 0.110 108.889 108.800 -0.034 0.000 2.462 53 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 53 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 53 G C 1.515 176.375 174.900 -0.066 0.000 1.121 53 G CA 0.951 46.012 45.100 -0.065 0.000 0.758 53 G HN 0.325 nan 8.290 nan 0.000 0.559 54 N N 0.149 118.805 118.700 -0.073 0.000 2.515 54 N HA 0.050 4.790 4.740 -0.001 0.000 0.185 54 N C 0.585 176.059 175.510 -0.061 0.000 1.109 54 N CA 0.349 53.359 53.050 -0.068 0.000 0.903 54 N CB 0.181 38.623 38.487 -0.075 0.000 0.969 54 N HN 0.298 nan 8.380 nan 0.000 0.450 55 L N 1.301 122.486 121.223 -0.064 0.000 2.709 55 L HA 0.408 4.748 4.340 -0.001 0.000 0.236 55 L C -2.338 174.485 176.870 -0.078 0.000 1.266 55 L CA -1.615 53.180 54.840 -0.075 0.000 0.987 55 L CB 0.887 42.886 42.059 -0.099 0.000 1.306 55 L HN -0.287 nan 8.230 nan 0.000 0.467 68 P HA -0.129 nan 4.420 nan 0.000 0.217 68 P C 1.122 178.301 177.300 -0.203 0.000 1.148 68 P CA 1.373 64.184 63.100 -0.482 0.000 0.828 68 P CB 0.507 31.355 31.700 -1.420 0.000 0.783 69 K N -0.806 119.528 120.400 -0.110 0.000 2.228 69 K HA 0.027 4.347 4.320 -0.001 0.000 0.202 69 K C 1.936 178.556 176.600 0.035 0.000 1.051 69 K CA 1.609 57.913 56.287 0.028 0.000 0.960 69 K CB -0.112 32.425 32.500 0.061 0.000 0.743 69 K HN 0.247 nan 8.250 nan 0.000 0.458 70 S N -0.513 115.189 115.700 0.002 0.000 2.554 70 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 70 S C 0.324 174.927 174.600 0.004 0.000 1.050 70 S CA -0.391 57.815 58.200 0.010 0.000 0.927 70 S CB 0.199 63.404 63.200 0.009 0.000 0.859 70 S HN 0.007 nan 8.310 nan 0.000 0.494 71 D N 2.733 123.133 120.400 0.000 0.000 2.339 71 D HA 0.255 4.895 4.640 -0.001 0.000 0.256 71 D C -0.242 176.083 176.300 0.041 0.000 1.214 71 D CA 0.043 54.054 54.000 0.018 0.000 0.877 71 D CB 0.575 41.384 40.800 0.015 0.000 1.111 71 D HN 0.279 nan 8.370 nan 0.000 0.478 72 R N 2.918 123.424 120.500 0.010 0.000 2.410 72 R HA 0.382 4.722 4.340 -0.001 0.000 0.288 72 R C -0.445 175.869 176.300 0.023 0.000 1.051 72 R CA -0.597 55.467 56.100 -0.060 0.000 1.021 72 R CB 0.930 31.189 30.300 -0.069 0.000 1.032 72 R HN 0.473 nan 8.270 nan 0.000 0.481 73 Y N -1.319 119.023 120.300 0.070 0.000 2.665 73 Y HA 0.607 5.159 4.550 0.004 0.000 0.336 73 Y C -0.904 175.058 175.900 0.103 0.000 1.085 73 Y CA -1.523 56.622 58.100 0.074 0.000 1.096 73 Y CB 1.092 39.598 38.460 0.077 0.000 1.301 73 Y HN 0.075 nan 8.280 nan 0.000 0.493 74 K N 1.482 122.089 120.400 0.344 0.000 2.270 74 K HA 0.402 4.721 4.320 -0.001 0.000 0.255 74 K C -1.726 175.085 176.600 0.351 0.000 0.936 74 K CA -0.655 55.762 56.287 0.216 0.000 0.809 74 K CB 2.179 34.737 32.500 0.096 0.000 1.131 74 K HN 0.940 nan 8.250 nan 0.000 0.427 75 Y N -0.614 119.795 120.300 0.181 0.000 2.571 75 Y HA 0.582 5.134 4.550 0.003 0.000 0.341 75 Y C -0.919 175.038 175.900 0.095 0.000 1.076 75 Y CA -1.217 56.976 58.100 0.155 0.000 1.029 75 Y CB 1.494 40.089 38.460 0.223 0.000 1.308 75 Y HN 0.547 nan 8.280 nan 0.000 0.461 76 K N 1.956 122.474 120.400 0.196 0.000 2.395 76 K HA 0.747 5.067 4.320 -0.001 0.000 0.245 76 K C -1.329 175.387 176.600 0.193 0.000 1.017 76 K CA -1.334 55.000 56.287 0.079 0.000 0.852 76 K CB 2.439 34.964 32.500 0.041 0.000 1.311 76 K HN 0.814 nan 8.250 nan 0.000 0.452 77 R N 1.234 121.806 120.500 0.120 0.000 2.337 77 R HA 0.304 4.644 4.340 -0.001 0.000 0.319 77 R C -1.067 175.276 176.300 0.071 0.000 0.954 77 R CA -0.913 55.261 56.100 0.123 0.000 0.840 77 R CB 1.850 32.226 30.300 0.127 0.000 1.164 77 R HN 0.329 nan 8.270 nan 0.000 0.472 78 V N 5.345 125.297 119.914 0.063 0.000 2.339 78 V HA 0.048 4.167 4.120 -0.001 0.000 0.261 78 V C 0.665 176.781 176.094 0.037 0.000 1.058 78 V CA -0.232 62.093 62.300 0.042 0.000 0.897 78 V CB 0.093 31.938 31.823 0.036 0.000 1.052 78 V HN 0.843 nan 8.190 nan 0.000 0.480 79 N N 4.462 123.181 118.700 0.032 0.000 1.293 79 N HA -0.243 4.497 4.740 -0.001 0.000 0.140 79 N C 1.617 177.148 175.510 0.035 0.000 0.753 79 N CA 2.157 55.224 53.050 0.028 0.000 0.979 79 N CB -1.279 37.221 38.487 0.022 0.000 1.228 79 N HN 0.721 nan 8.380 nan 0.000 0.509 80 G N -0.001 108.819 108.800 0.033 0.000 2.650 80 G HA2 0.334 4.294 3.960 -0.001 0.000 0.214 80 G HA3 0.334 4.294 3.960 -0.001 0.000 0.214 80 G C 0.466 175.392 174.900 0.044 0.000 1.136 80 G CA 1.140 46.263 45.100 0.038 0.000 0.789 80 G HN 0.852 nan 8.290 nan 0.000 0.536 81 A N 0.168 123.012 122.820 0.040 0.000 2.462 81 A HA 0.530 4.850 4.320 -0.001 0.000 0.243 81 A C 0.068 177.690 177.584 0.062 0.000 1.076 81 A CA -0.220 51.840 52.037 0.038 0.000 0.773 81 A CB 0.233 19.250 19.000 0.028 0.000 1.010 81 A HN 0.248 nan 8.150 nan 0.000 0.493 82 I N 2.416 123.014 120.570 0.046 0.000 2.371 82 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 82 I C -0.629 175.529 176.117 0.068 0.000 1.028 82 I CA -0.248 61.092 61.300 0.067 0.000 1.345 82 I CB 1.373 39.352 38.000 -0.036 0.000 1.407 82 I HN 0.259 nan 8.210 nan 0.000 0.501 83 V N 6.138 126.133 119.914 0.136 0.000 2.409 83 V HA 0.216 4.336 4.120 -0.001 0.000 0.290 83 V C -0.177 176.004 176.094 0.144 0.000 1.017 83 V CA -0.683 61.678 62.300 0.101 0.000 0.841 83 V CB 1.482 33.356 31.823 0.084 0.000 1.003 83 V HN 0.818 nan 8.190 nan 0.000 0.426 84 c N 4.757 123.407 118.600 0.083 0.000 2.585 84 c HA 0.315 4.884 4.570 -0.001 0.000 0.406 84 c C 0.867 175.007 174.090 0.083 0.000 1.312 84 c CA -0.590 55.792 56.329 0.088 0.000 1.924 84 c CB -0.685 41.809 42.510 -0.028 0.000 2.578 84 c HN 0.790 nan 8.230 nan 0.000 0.580 85 E N 1.764 122.034 120.200 0.118 0.000 2.283 85 E HA 0.232 4.581 4.350 -0.001 0.000 0.267 85 E C -0.140 176.497 176.600 0.062 0.000 1.045 85 E CA -0.601 55.848 56.400 0.082 0.000 0.884 85 E CB 1.269 31.020 29.700 0.086 0.000 1.106 85 E HN 0.572 nan 8.360 nan 0.000 0.408 89 T N -1.541 113.028 114.554 0.025 0.000 2.726 89 T HA 0.398 4.748 4.350 -0.001 0.000 0.294 89 T C 1.760 176.459 174.700 -0.001 0.000 1.013 89 T CA 1.122 63.228 62.100 0.010 0.000 0.996 89 T CB 1.192 70.066 68.868 0.009 0.000 1.016 89 T HN 1.248 nan 8.240 nan 0.000 0.529 90 S N -0.934 114.759 115.700 -0.011 0.000 2.368 90 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 90 S C 2.182 176.762 174.600 -0.033 0.000 1.030 90 S CA 1.312 59.499 58.200 -0.022 0.000 0.999 90 S CB -1.092 62.093 63.200 -0.024 0.000 0.844 90 S HN 0.772 nan 8.310 nan 0.000 0.459 91 c N 1.338 119.920 118.600 -0.030 0.000 2.429 91 c HA -0.001 4.568 4.570 -0.001 0.000 0.277 91 c C 2.618 176.683 174.090 -0.041 0.000 1.262 91 c CA 1.051 57.354 56.329 -0.044 0.000 1.733 91 c CB -1.466 41.020 42.510 -0.040 0.000 2.010 91 c HN 0.698 nan 8.230 nan 0.000 0.483 92 E N 0.782 120.980 120.200 -0.004 0.000 2.110 92 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 92 E C 1.871 178.433 176.600 -0.064 0.000 0.988 92 E CA 1.122 57.543 56.400 0.035 0.000 0.804 92 E CB -0.140 29.623 29.700 0.106 0.000 0.745 92 E HN 0.608 nan 8.360 nan 0.000 0.458 93 N N 0.810 119.475 118.700 -0.059 0.000 2.058 93 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 93 N C 1.744 177.168 175.510 -0.143 0.000 1.037 93 N CA 1.135 54.129 53.050 -0.093 0.000 0.848 93 N CB -0.285 38.170 38.487 -0.054 0.000 1.021 93 N HN 0.084 nan 8.380 nan 0.000 0.422 94 R N 0.491 120.923 120.500 -0.114 0.000 2.120 94 R HA 0.097 4.437 4.340 -0.001 0.000 0.234 94 R C 2.279 178.491 176.300 -0.147 0.000 1.123 94 R CA 0.661 56.691 56.100 -0.117 0.000 0.975 94 R CB -0.255 29.992 30.300 -0.088 0.000 0.866 94 R HN 0.260 nan 8.270 nan 0.000 0.446 95 I N -0.382 120.085 120.570 -0.172 0.000 2.252 95 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 95 I C 2.602 178.514 176.117 -0.340 0.000 1.102 95 I CA 0.899 62.094 61.300 -0.175 0.000 1.385 95 I CB -0.330 37.598 38.000 -0.120 0.000 1.064 95 I HN 0.326 nan 8.210 nan 0.000 0.414 96 c N 1.186 119.377 118.600 -0.682 0.000 2.413 96 c HA -0.157 4.413 4.570 -0.001 0.000 0.276 96 c C 2.814 176.653 174.090 -0.418 0.000 1.248 96 c CA 1.139 56.883 56.329 -0.975 0.000 1.742 96 c CB -0.938 41.000 42.510 -0.953 0.000 2.017 96 c HN 0.436 nan 8.230 nan 0.000 0.481 97 E N -0.180 119.859 120.200 -0.269 0.000 2.110 97 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 97 E C 2.274 178.785 176.600 -0.148 0.000 0.988 97 E CA 1.444 57.741 56.400 -0.172 0.000 0.804 97 E CB -0.673 28.949 29.700 -0.130 0.000 0.745 97 E HN 0.760 nan 8.360 nan 0.000 0.458 98 c N 1.163 119.678 118.600 -0.142 0.000 2.446 98 c HA -0.112 4.458 4.570 -0.001 0.000 0.277 98 c C 2.237 176.279 174.090 -0.080 0.000 1.275 98 c CA 0.606 56.858 56.329 -0.127 0.000 1.727 98 c CB -0.704 41.730 42.510 -0.128 0.000 2.010 98 c HN 0.385 nan 8.230 nan 0.000 0.486 99 D N 0.582 120.922 120.400 -0.101 0.000 2.117 99 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 99 D C 2.144 178.420 176.300 -0.039 0.000 0.982 99 D CA 0.960 54.873 54.000 -0.144 0.000 0.828 99 D CB -0.475 40.296 40.800 -0.049 0.000 0.967 99 D HN 0.517 nan 8.370 nan 0.000 0.464 100 K N 0.837 121.177 120.400 -0.099 0.000 2.009 100 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 100 K C 2.020 178.555 176.600 -0.109 0.000 1.049 100 K CA 1.554 57.776 56.287 -0.109 0.000 0.929 100 K CB -0.133 32.289 32.500 -0.129 0.000 0.714 100 K HN 0.038 nan 8.250 nan 0.000 0.440 101 A N 0.984 123.731 122.820 -0.121 0.000 1.908 101 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 101 A C 2.343 179.796 177.584 -0.219 0.000 1.181 101 A CA 2.083 54.036 52.037 -0.141 0.000 0.627 101 A CB -0.856 18.067 19.000 -0.129 0.000 0.818 101 A HN 0.548 nan 8.150 nan 0.000 0.445 102 A N -0.278 122.380 122.820 -0.270 0.000 1.898 102 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 102 A C 2.507 179.651 177.584 -0.734 0.000 1.181 102 A CA 1.989 53.675 52.037 -0.585 0.000 0.620 102 A CB -1.001 17.607 19.000 -0.654 0.000 0.819 102 A HN 1.071 nan 8.150 nan 0.000 0.442 103 A N -0.100 122.551 122.820 -0.281 0.000 1.902 103 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 103 A C 2.134 179.656 177.584 -0.103 0.000 1.181 103 A CA 1.594 53.559 52.037 -0.120 0.000 0.623 103 A CB -0.569 18.417 19.000 -0.023 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 I N -1.209 119.286 120.570 -0.124 0.000 2.252 104 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 104 I C 2.658 178.722 176.117 -0.088 0.000 1.102 104 I CA 1.092 62.345 61.300 -0.079 0.000 1.385 104 I CB -0.345 37.609 38.000 -0.076 0.000 1.064 104 I HN 0.535 nan 8.210 nan 0.000 0.414 105 c N 0.795 119.285 118.600 -0.183 0.000 2.413 105 c HA -0.221 4.349 4.570 -0.001 0.000 0.277 105 c C 2.786 176.834 174.090 -0.070 0.000 1.265 105 c CA 0.787 57.012 56.329 -0.172 0.000 1.752 105 c CB -1.101 41.235 42.510 -0.291 0.000 1.998 105 c HN 0.416 nan 8.230 nan 0.000 0.489 106 F N 1.314 121.197 119.950 -0.112 0.000 2.146 106 F HA 0.020 4.546 4.527 -0.002 0.000 0.298 106 F C 2.505 178.282 175.800 -0.038 0.000 1.096 106 F CA 1.756 59.680 58.000 -0.127 0.000 1.275 106 F CB -1.266 37.535 39.000 -0.332 0.000 1.008 106 F HN 0.183 nan 8.300 nan 0.000 0.480 107 R N 0.907 121.494 120.500 0.145 0.000 2.073 107 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 107 R C 2.106 178.451 176.300 0.074 0.000 1.134 107 R CA 1.838 57.990 56.100 0.088 0.000 0.952 107 R CB -0.982 29.345 30.300 0.045 0.000 0.850 107 R HN 0.365 nan 8.270 nan 0.000 0.433 108 Q N -0.505 119.327 119.800 0.053 0.000 2.364 108 Q HA -0.057 4.282 4.340 -0.001 0.000 0.209 108 Q C 0.238 176.275 176.000 0.062 0.000 0.977 108 Q CA 1.413 57.240 55.803 0.041 0.000 0.885 108 Q CB 0.140 28.886 28.738 0.014 0.000 0.941 108 Q HN 0.384 nan 8.270 nan 0.000 0.464 109 N N -0.594 118.165 118.700 0.099 0.000 2.235 109 N HA 0.105 4.845 4.740 -0.001 0.000 0.231 109 N C 0.792 176.394 175.510 0.153 0.000 1.177 109 N CA -0.019 53.100 53.050 0.115 0.000 0.874 109 N CB 0.556 39.114 38.487 0.119 0.000 1.097 109 N HN 0.249 nan 8.380 nan 0.000 0.518 110 L N 1.373 122.683 121.223 0.145 0.000 2.012 110 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 110 L C 2.059 179.015 176.870 0.144 0.000 1.073 110 L CA 1.628 56.557 54.840 0.148 0.000 0.748 110 L CB -0.534 41.574 42.059 0.082 0.000 0.891 110 L HN 0.385 nan 8.230 nan 0.000 0.431 111 N N -1.012 117.750 118.700 0.104 0.000 2.322 111 N HA -0.227 4.512 4.740 -0.001 0.000 0.189 111 N C 1.165 176.744 175.510 0.115 0.000 1.012 111 N CA 1.588 54.693 53.050 0.091 0.000 0.880 111 N CB -0.390 38.136 38.487 0.066 0.000 0.967 111 N HN 0.418 nan 8.380 nan 0.000 0.439 112 T N -4.586 110.053 114.554 0.142 0.000 3.129 112 T HA 0.057 4.407 4.350 -0.001 0.000 0.267 112 T C -0.027 174.803 174.700 0.216 0.000 1.018 112 T CA -0.822 61.368 62.100 0.152 0.000 0.903 112 T CB -0.573 68.365 68.868 0.117 0.000 1.067 112 T HN 0.277 nan 8.240 nan 0.000 0.549 113 Y N 2.656 123.024 120.300 0.112 0.000 2.620 113 Y HA 0.438 4.988 4.550 0.001 0.000 0.330 113 Y C 0.177 176.203 175.900 0.210 0.000 1.186 113 Y CA -0.345 57.843 58.100 0.148 0.000 1.467 113 Y CB 0.498 38.981 38.460 0.039 0.000 1.262 113 Y HN 0.230 nan 8.280 nan 0.000 0.550 114 S N 5.638 121.445 115.700 0.178 0.000 2.552 114 S HA 0.316 4.786 4.470 -0.001 0.000 0.314 114 S C 0.441 175.061 174.600 0.033 0.000 1.099 114 S CA -0.887 57.409 58.200 0.159 0.000 1.070 114 S CB 0.870 64.139 63.200 0.115 0.000 0.998 114 S HN 0.855 nan 8.310 nan 0.000 0.474 115 K N 2.764 123.236 120.400 0.120 0.000 2.442 115 K HA -0.083 4.237 4.320 -0.001 0.000 0.198 115 K C 1.691 178.242 176.600 -0.082 0.000 1.044 115 K CA 0.993 57.331 56.287 0.085 0.000 0.948 115 K CB -0.031 32.529 32.500 0.101 0.000 0.762 115 K HN 0.669 nan 8.250 nan 0.000 0.472 116 K N -0.585 119.685 120.400 -0.216 0.000 2.525 116 K HA -0.077 4.242 4.320 -0.001 0.000 0.192 116 K C 0.570 176.931 176.600 -0.398 0.000 1.029 116 K CA 0.939 57.042 56.287 -0.308 0.000 1.029 116 K CB 0.128 32.389 32.500 -0.398 0.000 0.814 116 K HN 0.062 nan 8.250 nan 0.000 0.503 117 Y N 1.024 121.131 120.300 -0.323 0.000 2.458 117 Y HA 0.340 4.889 4.550 -0.001 0.000 0.256 117 Y C 0.589 176.155 175.900 -0.555 0.000 1.159 117 Y CA -0.623 57.133 58.100 -0.573 0.000 1.261 117 Y CB 0.118 37.876 38.460 -1.170 0.000 1.119 117 Y HN -0.045 nan 8.280 nan 0.000 0.524 118 M N 0.334 119.801 119.600 -0.222 0.000 2.243 118 M HA 0.102 4.582 4.480 -0.001 0.000 0.341 118 M C 0.665 176.980 176.300 0.026 0.000 1.130 118 M CA 0.206 55.470 55.300 -0.060 0.000 1.162 118 M CB 0.437 33.057 32.600 0.034 0.000 1.497 118 M HN 0.127 nan 8.290 nan 0.000 0.456 119 L N 0.713 121.976 121.223 0.066 0.000 3.839 119 L HA -0.276 4.064 4.340 -0.001 0.000 0.416 119 L C -0.418 176.508 176.870 0.093 0.000 1.195 119 L CA 0.019 54.902 54.840 0.072 0.000 0.946 119 L CB -2.203 39.879 42.059 0.039 0.000 1.891 119 L HN 0.614 nan 8.230 nan 0.000 0.963 120 Y N 3.705 123.991 120.300 -0.023 0.000 2.721 120 Y HA 0.167 4.716 4.550 -0.001 0.000 0.329 120 Y C -0.873 175.030 175.900 0.005 0.000 1.211 120 Y CA -1.761 56.327 58.100 -0.020 0.000 1.512 120 Y CB 0.485 38.929 38.460 -0.026 0.000 1.249 120 Y HN 0.042 nan 8.280 nan 0.000 0.549 121 P HA -0.050 nan 4.420 nan 0.000 0.268 121 P C -0.180 177.049 177.300 -0.119 0.000 1.205 121 P CA -0.130 62.893 63.100 -0.129 0.000 0.771 121 P CB 0.866 32.561 31.700 -0.007 0.000 0.858 125 L N 1.243 121.945 121.223 -0.868 0.000 2.612 125 L HA 0.237 4.577 4.340 -0.001 0.000 0.230 125 L C -0.029 176.775 176.870 -0.110 0.000 1.140 125 L CA 0.161 54.618 54.840 -0.638 0.000 0.896 125 L CB -0.005 41.543 42.059 -0.851 0.000 1.065 125 L HN 0.306 nan 8.230 nan 0.000 0.447 126 c N 1.379 119.951 118.600 -0.047 0.000 2.136 126 c HA 0.258 4.828 4.570 -0.001 0.000 0.381 126 c C 0.634 174.729 174.090 0.008 0.000 1.039 126 c CA -0.874 55.467 56.329 0.020 0.000 1.491 126 c CB -1.187 41.327 42.510 0.006 0.000 1.663 126 c HN 0.224 nan 8.230 nan 0.000 0.470 127 K N 1.834 122.240 120.400 0.010 0.000 2.213 127 K HA 0.688 5.007 4.320 -0.001 0.000 0.270 127 K C 0.469 177.083 176.600 0.023 0.000 1.002 127 K CA 0.304 56.603 56.287 0.019 0.000 0.868 127 K CB 1.414 33.923 32.500 0.015 0.000 1.093 127 K HN 0.870 nan 8.250 nan 0.000 0.454 128 G N 1.758 110.576 108.800 0.031 0.000 2.353 128 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.615 128 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.615 128 G C -1.611 173.318 174.900 0.048 0.000 1.280 128 G CA -0.900 44.218 45.100 0.030 0.000 1.000 128 G HN 0.652 nan 8.290 nan 0.000 0.516 129 E N -1.300 118.924 120.200 0.041 0.000 2.336 129 E HA 0.841 5.190 4.350 -0.001 0.000 0.267 129 E C -1.265 175.358 176.600 0.038 0.000 0.906 129 E CA -1.253 55.184 56.400 0.062 0.000 0.781 129 E CB 2.792 32.523 29.700 0.053 0.000 1.261 129 E HN 0.905 nan 8.360 nan 0.000 0.436 130 L N 1.689 122.955 121.223 0.072 0.000 2.737 130 L HA 0.360 4.699 4.340 -0.001 0.000 0.261 130 L C -0.794 176.180 176.870 0.172 0.000 0.949 130 L CA -0.537 54.320 54.840 0.028 0.000 0.952 130 L CB 1.733 43.662 42.059 -0.216 0.000 1.337 130 L HN 0.616 nan 8.230 nan 0.000 0.430 133 c N 0.000 118.658 118.600 0.096 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 133 c CB 0.000 42.416 42.510 -0.157 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568