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 1s8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLELGKMIL QETGXKNAIT SYGSYGcNcG WGHRGQPKDA TDRccFVHKc DATA SEQUENCE cYKKLTXXDX cXXXXXNHKT DRYSYSWKNK AIIcXEEKNP cLKEMcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYKAY FKXFKcXKKP ETc 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 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 L N 1.041 122.314 121.223 0.084 0.000 2.127 2 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 2 L C 2.534 179.433 176.870 0.049 0.000 1.089 2 L CA 1.290 56.190 54.840 0.101 0.000 0.757 2 L CB -0.497 41.621 42.059 0.099 0.000 0.899 2 L HN 0.673 nan 8.230 nan 0.000 0.434 3 L N -0.211 121.017 121.223 0.009 0.000 1.989 3 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 3 L C 2.560 179.426 176.870 -0.007 0.000 1.071 3 L CA 1.753 56.589 54.840 -0.008 0.000 0.749 3 L CB -0.096 41.944 42.059 -0.031 0.000 0.890 3 L HN 0.285 nan 8.230 nan 0.000 0.431 4 E N -0.244 119.920 120.200 -0.059 0.000 2.077 4 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 4 E C 1.781 178.389 176.600 0.014 0.000 0.989 4 E CA 1.156 57.540 56.400 -0.026 0.000 0.800 4 E CB -0.351 29.117 29.700 -0.387 0.000 0.746 4 E HN 0.320 nan 8.360 nan 0.000 0.452 5 L N 0.362 121.610 121.223 0.042 0.000 2.012 5 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 5 L C 2.094 178.948 176.870 -0.026 0.000 1.073 5 L CA 2.437 57.299 54.840 0.036 0.000 0.748 5 L CB -1.056 41.072 42.059 0.116 0.000 0.891 5 L HN 0.183 nan 8.230 nan 0.000 0.431 6 G N -1.153 107.648 108.800 0.001 0.000 2.408 6 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 6 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 6 G C 1.755 176.637 174.900 -0.030 0.000 1.150 6 G CA 0.842 45.937 45.100 -0.007 0.000 0.776 6 G HN 0.417 nan 8.290 nan 0.000 0.542 7 K N -0.469 119.924 120.400 -0.012 0.000 2.062 7 K HA 0.157 4.477 4.320 -0.000 0.000 0.205 7 K C 2.622 179.171 176.600 -0.084 0.000 1.051 7 K CA 0.776 57.053 56.287 -0.018 0.000 0.941 7 K CB -0.177 32.374 32.500 0.085 0.000 0.719 7 K HN 0.241 nan 8.250 nan 0.000 0.440 8 M N 0.143 119.694 119.600 -0.082 0.000 2.117 8 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 8 M C 1.987 178.152 176.300 -0.226 0.000 1.065 8 M CA 1.557 56.744 55.300 -0.188 0.000 1.114 8 M CB -0.209 32.252 32.600 -0.232 0.000 1.361 8 M HN 0.165 nan 8.290 nan 0.000 0.408 9 I N -0.191 120.270 120.570 -0.181 0.000 2.353 9 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 9 I C 2.301 178.334 176.117 -0.139 0.000 1.119 9 I CA 0.668 61.859 61.300 -0.182 0.000 1.417 9 I CB -0.228 37.668 38.000 -0.173 0.000 1.078 9 I HN 0.260 nan 8.210 nan 0.000 0.421 10 L N 0.473 121.616 121.223 -0.134 0.000 2.109 10 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 10 L C 2.368 179.108 176.870 -0.216 0.000 1.086 10 L CA 1.784 56.547 54.840 -0.127 0.000 0.760 10 L CB -0.551 41.446 42.059 -0.104 0.000 0.910 10 L HN 0.194 nan 8.230 nan 0.000 0.437 11 Q N -0.890 118.673 119.800 -0.395 0.000 2.119 11 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 11 Q C 1.956 177.659 176.000 -0.496 0.000 0.972 11 Q CA 1.507 56.871 55.803 -0.732 0.000 0.847 11 Q CB 0.043 27.826 28.738 -1.592 0.000 0.903 11 Q HN 0.516 nan 8.270 nan 0.000 0.433 12 E N -0.546 119.468 120.200 -0.310 0.000 2.102 12 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 12 E C 2.117 178.696 176.600 -0.036 0.000 0.971 12 E CA 1.687 58.042 56.400 -0.076 0.000 0.821 12 E CB 0.091 29.753 29.700 -0.063 0.000 0.777 12 E HN 0.438 nan 8.360 nan 0.000 0.460 13 T N -2.073 112.440 114.554 -0.068 0.000 3.044 13 T HA 0.316 4.666 4.350 -0.000 0.000 0.255 13 T C 1.121 175.801 174.700 -0.033 0.000 1.073 13 T CA 0.689 62.770 62.100 -0.031 0.000 1.125 13 T CB 0.372 69.248 68.868 0.014 0.000 0.908 13 T HN 0.286 nan 8.240 nan 0.000 0.480 17 N N 1.212 119.901 118.700 -0.017 0.000 2.454 17 N HA 0.006 4.746 4.740 -0.000 0.000 0.260 17 N C 0.582 176.127 175.510 0.058 0.000 1.218 17 N CA 0.634 53.690 53.050 0.010 0.000 0.904 17 N CB 1.446 39.936 38.487 0.005 0.000 1.065 17 N HN 0.727 nan 8.380 nan 0.000 0.462 18 A N 4.991 127.865 122.820 0.090 0.000 1.930 18 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 18 A C 2.177 179.862 177.584 0.168 0.000 1.175 18 A CA 0.892 53.032 52.037 0.173 0.000 0.627 18 A CB -0.195 18.858 19.000 0.090 0.000 0.815 18 A HN 0.808 nan 8.150 nan 0.000 0.443 19 I N -0.792 119.843 120.570 0.108 0.000 2.233 19 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 19 I C 2.597 178.779 176.117 0.108 0.000 1.093 19 I CA 1.618 62.985 61.300 0.112 0.000 1.380 19 I CB -0.512 37.537 38.000 0.081 0.000 1.067 19 I HN 0.214 nan 8.210 nan 0.000 0.413 20 T N -0.072 114.524 114.554 0.071 0.000 2.674 20 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 20 T C 2.062 176.795 174.700 0.055 0.000 1.039 20 T CA 1.977 64.112 62.100 0.058 0.000 1.150 20 T CB -0.149 68.737 68.868 0.029 0.000 0.864 20 T HN 0.246 nan 8.240 nan 0.000 0.427 21 S N -0.239 115.444 115.700 -0.028 0.000 2.425 21 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 21 S C 1.079 175.527 174.600 -0.254 0.000 1.024 21 S CA 0.537 58.623 58.200 -0.190 0.000 0.951 21 S CB -0.089 62.774 63.200 -0.562 0.000 0.796 21 S HN 0.564 nan 8.310 nan 0.000 0.498 22 Y N 0.072 120.474 120.300 0.169 0.000 2.527 22 Y HA 0.382 4.932 4.550 -0.000 0.000 0.247 22 Y C 2.087 178.074 175.900 0.145 0.000 1.138 22 Y CA -0.540 57.645 58.100 0.142 0.000 1.228 22 Y CB -0.352 38.115 38.460 0.012 0.000 1.252 22 Y HN 0.248 nan 8.280 nan 0.000 0.531 23 G N 0.024 108.983 108.800 0.265 0.000 2.559 23 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 23 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 23 G C 0.900 175.993 174.900 0.322 0.000 1.126 23 G CA 1.157 46.406 45.100 0.249 0.000 0.778 23 G HN 0.348 nan 8.290 nan 0.000 0.543 24 S N -2.032 113.854 115.700 0.310 0.000 3.093 24 S HA 0.255 4.725 4.470 -0.000 0.000 0.251 24 S C -0.501 174.239 174.600 0.234 0.000 0.905 24 S CA -0.754 57.646 58.200 0.333 0.000 1.124 24 S CB -0.373 63.080 63.200 0.421 0.000 1.124 24 S HN 0.178 nan 8.310 nan 0.000 0.574 25 Y N 3.382 123.735 120.300 0.087 0.000 2.359 25 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 25 Y C 1.162 176.990 175.900 -0.121 0.000 1.058 25 Y CA 1.313 59.426 58.100 0.022 0.000 1.244 25 Y CB 0.190 38.690 38.460 0.067 0.000 1.187 25 Y HN 0.685 nan 8.280 nan 0.000 0.510 26 G N 3.376 111.863 108.800 -0.522 0.000 2.574 26 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.282 26 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.282 26 G C 0.618 175.302 174.900 -0.361 0.000 1.257 26 G CA 0.013 44.648 45.100 -0.774 0.000 0.956 26 G HN 0.841 nan 8.290 nan 0.000 0.560 27 c N 0.739 119.169 118.600 -0.282 0.000 2.791 27 c HA 0.358 4.928 4.570 -0.000 0.000 0.270 27 c C 1.925 175.927 174.090 -0.145 0.000 1.257 27 c CA 0.611 56.850 56.329 -0.151 0.000 1.699 27 c CB -1.169 41.294 42.510 -0.079 0.000 1.904 27 c HN 0.603 nan 8.230 nan 0.000 0.603 28 N N -1.243 117.390 118.700 -0.113 0.000 2.218 28 N HA 0.075 4.815 4.740 -0.000 0.000 0.224 28 N C -0.242 175.222 175.510 -0.076 0.000 1.248 28 N CA 0.150 53.151 53.050 -0.081 0.000 0.875 28 N CB 0.407 38.908 38.487 0.024 0.000 1.165 28 N HN 0.304 nan 8.380 nan 0.000 0.485 29 c N 2.213 120.800 118.600 -0.020 0.000 2.499 29 c HA 0.635 5.205 4.570 -0.000 0.000 0.386 29 c C 1.489 175.591 174.090 0.021 0.000 1.293 29 c CA 0.209 56.560 56.329 0.036 0.000 1.884 29 c CB -0.263 42.358 42.510 0.184 0.000 2.509 29 c HN 0.716 nan 8.230 nan 0.000 0.566 30 G N 3.637 112.459 108.800 0.037 0.000 2.496 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.243 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.243 30 G C -0.002 174.935 174.900 0.061 0.000 1.176 30 G CA 0.080 45.239 45.100 0.098 0.000 0.940 30 G HN 1.170 nan 8.290 nan 0.000 0.573 31 W N 2.105 123.410 121.300 0.007 0.000 2.089 31 W HA 0.460 5.120 4.660 -0.001 0.000 0.355 31 W C 0.879 177.342 176.519 -0.093 0.000 1.305 31 W CA 0.929 58.252 57.345 -0.037 0.000 1.281 31 W CB -0.732 28.710 29.460 -0.030 0.000 1.183 31 W HN 2.680 nan 8.180 nan 0.000 0.604 32 G N 1.231 110.005 108.800 -0.043 0.000 2.584 32 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.229 32 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.229 32 G C -0.438 174.160 174.900 -0.504 0.000 1.320 32 G CA -0.040 44.835 45.100 -0.375 0.000 0.891 32 G HN 1.114 nan 8.290 nan 0.000 0.573 33 H N 0.146 119.088 119.070 -0.213 0.000 2.915 33 H HA 0.574 5.130 4.556 -0.000 0.000 0.298 33 H C 0.848 176.059 175.328 -0.197 0.000 1.516 33 H CA -0.595 55.361 56.048 -0.153 0.000 1.480 33 H CB 0.865 30.569 29.762 -0.097 0.000 1.847 33 H HN 0.559 nan 8.280 nan 0.000 0.806 34 R N -0.445 120.031 120.500 -0.040 0.000 2.560 34 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 34 R C 0.190 176.474 176.300 -0.026 0.000 1.074 34 R CA -0.229 55.795 56.100 -0.127 0.000 1.140 34 R CB 0.843 30.924 30.300 -0.366 0.000 1.073 34 R HN 0.743 nan 8.270 nan 0.000 0.527 35 G N -0.158 108.677 108.800 0.058 0.000 2.721 35 G HA2 0.145 4.105 3.960 -0.000 0.000 0.296 35 G HA3 0.145 4.105 3.960 -0.000 0.000 0.296 35 G C -1.421 173.582 174.900 0.171 0.000 1.383 35 G CA -0.687 44.467 45.100 0.090 0.000 0.788 35 G HN 0.281 nan 8.290 nan 0.000 0.500 36 Q N 0.971 120.821 119.800 0.084 0.000 2.262 36 Q HA 0.203 4.543 4.340 -0.000 0.000 0.272 36 Q C -2.150 173.827 176.000 -0.037 0.000 1.076 36 Q CA -1.152 54.660 55.803 0.015 0.000 0.905 36 Q CB 0.968 29.705 28.738 -0.003 0.000 1.182 36 Q HN 0.160 nan 8.270 nan 0.000 0.390 37 P HA -0.003 nan 4.420 nan 0.000 0.268 37 P C 0.425 177.609 177.300 -0.193 0.000 1.205 37 P CA -0.073 62.944 63.100 -0.137 0.000 0.771 37 P CB 0.749 32.355 31.700 -0.157 0.000 0.858 38 K N 1.401 121.599 120.400 -0.336 0.000 2.211 38 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 38 K C 0.605 177.015 176.600 -0.317 0.000 1.052 38 K CA 1.200 57.218 56.287 -0.449 0.000 0.973 38 K CB -0.236 31.599 32.500 -1.108 0.000 0.766 38 K HN 0.652 nan 8.250 nan 0.000 0.466 39 D N -2.324 117.922 120.400 -0.257 0.000 2.921 39 D HA 0.266 4.906 4.640 -0.000 0.000 0.329 39 D C 0.638 176.904 176.300 -0.056 0.000 1.293 39 D CA -0.149 53.797 54.000 -0.090 0.000 0.964 39 D CB 0.096 40.905 40.800 0.015 0.000 1.435 39 D HN -0.161 nan 8.370 nan 0.000 0.548 40 A N -0.280 122.533 122.820 -0.012 0.000 1.898 40 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 40 A C 2.003 179.574 177.584 -0.021 0.000 1.181 40 A CA 2.424 54.450 52.037 -0.019 0.000 0.620 40 A CB -1.344 17.656 19.000 -0.001 0.000 0.819 40 A HN 0.593 nan 8.150 nan 0.000 0.442 41 T N -0.151 114.402 114.554 -0.002 0.000 2.699 41 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 41 T C 1.688 176.353 174.700 -0.058 0.000 1.036 41 T CA 1.879 63.949 62.100 -0.050 0.000 1.147 41 T CB -0.384 68.403 68.868 -0.134 0.000 0.862 41 T HN 0.557 nan 8.240 nan 0.000 0.446 42 D N 0.354 120.756 120.400 0.003 0.000 2.183 42 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 42 D C 2.372 178.672 176.300 -0.000 0.000 0.969 42 D CA 0.767 54.772 54.000 0.008 0.000 0.842 42 D CB -0.037 40.715 40.800 -0.080 0.000 0.957 42 D HN 0.233 nan 8.370 nan 0.000 0.484 43 R N -0.581 119.900 120.500 -0.032 0.000 2.096 43 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 43 R C 2.483 178.796 176.300 0.021 0.000 1.127 43 R CA 1.068 57.148 56.100 -0.032 0.000 0.968 43 R CB -0.426 29.819 30.300 -0.091 0.000 0.861 43 R HN 0.286 nan 8.270 nan 0.000 0.440 44 c N -0.338 118.249 118.600 -0.023 0.000 2.398 44 c HA -0.187 4.383 4.570 -0.000 0.000 0.276 44 c C 2.815 176.885 174.090 -0.033 0.000 1.222 44 c CA 0.471 56.771 56.329 -0.049 0.000 1.746 44 c CB -0.842 41.598 42.510 -0.117 0.000 2.039 44 c HN 0.630 nan 8.230 nan 0.000 0.470 45 c N -0.495 118.086 118.600 -0.033 0.000 2.446 45 c HA -0.029 4.541 4.570 -0.000 0.000 0.279 45 c C 2.367 176.474 174.090 0.029 0.000 1.366 45 c CA 0.295 56.607 56.329 -0.028 0.000 1.763 45 c CB -1.696 40.790 42.510 -0.041 0.000 1.929 45 c HN 0.657 nan 8.230 nan 0.000 0.509 46 F N 1.924 121.828 119.950 -0.076 0.000 2.102 46 F HA -0.136 4.392 4.527 0.001 0.000 0.298 46 F C 2.250 178.006 175.800 -0.072 0.000 1.105 46 F CA 1.725 59.681 58.000 -0.072 0.000 1.239 46 F CB -0.496 38.462 39.000 -0.069 0.000 0.991 46 F HN 0.025 nan 8.300 nan 0.000 0.474 47 V N 0.339 120.411 119.914 0.263 0.000 2.343 47 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 47 V C 2.573 178.655 176.094 -0.021 0.000 1.051 47 V CA 2.305 64.688 62.300 0.139 0.000 1.036 47 V CB -1.081 30.795 31.823 0.088 0.000 0.654 47 V HN 0.532 nan 8.190 nan 0.000 0.451 48 H N 0.599 119.565 119.070 -0.173 0.000 2.353 48 H HA -0.167 4.390 4.556 0.001 0.000 0.300 48 H C 2.392 177.441 175.328 -0.465 0.000 1.090 48 H CA 2.007 57.852 56.048 -0.338 0.000 1.327 48 H CB 0.233 29.767 29.762 -0.379 0.000 1.383 48 H HN 0.371 nan 8.280 nan 0.000 0.508 49 K N -0.336 119.813 120.400 -0.417 0.000 2.103 49 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 49 K C 2.555 178.979 176.600 -0.294 0.000 1.052 49 K CA 0.992 57.030 56.287 -0.414 0.000 0.945 49 K CB 0.064 32.392 32.500 -0.287 0.000 0.722 49 K HN 0.255 nan 8.250 nan 0.000 0.443 50 c N 0.134 118.566 118.600 -0.280 0.000 2.429 50 c HA -0.152 4.418 4.570 -0.000 0.000 0.277 50 c C 2.906 176.927 174.090 -0.115 0.000 1.262 50 c CA 0.345 56.565 56.329 -0.183 0.000 1.733 50 c CB -0.744 41.687 42.510 -0.131 0.000 2.010 50 c HN 0.670 nan 8.230 nan 0.000 0.483 51 c N -0.369 118.140 118.600 -0.152 0.000 2.411 51 c HA -0.133 4.437 4.570 -0.000 0.000 0.279 51 c C 2.593 176.665 174.090 -0.030 0.000 1.288 51 c CA 0.912 57.175 56.329 -0.110 0.000 1.764 51 c CB -1.533 40.880 42.510 -0.162 0.000 1.974 51 c HN 0.663 nan 8.230 nan 0.000 0.498 52 Y N 1.246 121.389 120.300 -0.263 0.000 2.314 52 Y HA 0.005 4.556 4.550 0.001 0.000 0.293 52 Y C 2.439 178.285 175.900 -0.089 0.000 1.129 52 Y CA 1.074 59.035 58.100 -0.231 0.000 1.201 52 Y CB -0.701 37.486 38.460 -0.455 0.000 0.999 52 Y HN 0.453 nan 8.280 nan 0.000 0.541 53 K N 0.217 120.655 120.400 0.063 0.000 2.209 53 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 53 K C 1.740 178.358 176.600 0.030 0.000 1.048 53 K CA 1.110 57.421 56.287 0.039 0.000 0.940 53 K CB -0.053 32.447 32.500 0.001 0.000 0.729 53 K HN 0.313 nan 8.250 nan 0.000 0.451 54 K N 0.357 120.772 120.400 0.025 0.000 2.365 54 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 54 K C 0.080 176.689 176.600 0.016 0.000 1.045 54 K CA 0.414 56.710 56.287 0.016 0.000 0.962 54 K CB 0.056 32.562 32.500 0.009 0.000 0.759 54 K HN -0.011 nan 8.250 nan 0.000 0.469 55 L N 3.167 124.405 121.223 0.025 0.000 2.448 55 L HA 0.031 4.371 4.340 -0.000 0.000 0.278 55 L C 0.772 177.640 176.870 -0.003 0.000 1.201 55 L CA 0.472 55.318 54.840 0.009 0.000 1.036 55 L CB -0.710 41.350 42.059 0.003 0.000 1.325 55 L HN 0.143 nan 8.230 nan 0.000 0.441 68 H N 2.360 121.264 119.070 -0.276 0.000 2.423 68 H HA 0.142 4.698 4.556 0.000 0.000 0.297 68 H C 1.230 176.421 175.328 -0.229 0.000 1.075 68 H CA 1.422 57.203 56.048 -0.445 0.000 1.342 68 H CB 0.331 29.302 29.762 -1.318 0.000 1.395 68 H HN 0.425 nan 8.280 nan 0.000 0.530 69 K N -0.217 120.030 120.400 -0.255 0.000 2.001 69 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 69 K C 2.083 178.666 176.600 -0.028 0.000 1.048 69 K CA 2.031 58.296 56.287 -0.037 0.000 0.932 69 K CB 0.025 32.460 32.500 -0.108 0.000 0.715 69 K HN 0.633 nan 8.250 nan 0.000 0.437 70 T N -1.854 112.655 114.554 -0.074 0.000 3.000 70 T HA 0.062 4.412 4.350 -0.000 0.000 0.248 70 T C 0.455 175.137 174.700 -0.030 0.000 1.034 70 T CA -0.251 61.822 62.100 -0.044 0.000 1.060 70 T CB 0.120 68.956 68.868 -0.054 0.000 0.983 70 T HN -0.141 nan 8.240 nan 0.000 0.482 71 D N 2.731 123.117 120.400 -0.024 0.000 2.343 71 D HA 0.279 4.919 4.640 -0.000 0.000 0.255 71 D C 0.100 176.416 176.300 0.027 0.000 1.187 71 D CA -0.007 53.997 54.000 0.007 0.000 0.875 71 D CB 1.003 41.816 40.800 0.022 0.000 1.136 71 D HN 0.384 nan 8.370 nan 0.000 0.469 72 R N 1.952 122.449 120.500 -0.005 0.000 2.500 72 R HA 0.411 4.751 4.340 -0.000 0.000 0.275 72 R C -0.296 176.020 176.300 0.026 0.000 1.051 72 R CA -0.586 55.467 56.100 -0.079 0.000 1.088 72 R CB 0.814 31.067 30.300 -0.077 0.000 1.063 72 R HN 0.455 nan 8.270 nan 0.000 0.511 73 Y N -2.551 117.800 120.300 0.085 0.000 2.669 73 Y HA 0.552 5.102 4.550 -0.001 0.000 0.335 73 Y C -0.797 175.183 175.900 0.133 0.000 1.116 73 Y CA -1.440 56.717 58.100 0.094 0.000 1.081 73 Y CB 0.984 39.501 38.460 0.095 0.000 1.297 73 Y HN 0.292 nan 8.280 nan 0.000 0.484 74 S N 1.384 117.316 115.700 0.387 0.000 2.508 74 S HA 0.624 5.094 4.470 -0.000 0.000 0.284 74 S C -1.464 173.393 174.600 0.429 0.000 1.192 74 S CA -0.591 57.776 58.200 0.278 0.000 1.070 74 S CB 0.303 63.596 63.200 0.156 0.000 1.004 74 S HN 0.765 nan 8.310 nan 0.000 0.493 75 Y N -0.455 119.967 120.300 0.204 0.000 2.656 75 Y HA 0.736 5.285 4.550 -0.000 0.000 0.334 75 Y C -1.189 174.803 175.900 0.155 0.000 1.179 75 Y CA -0.929 57.288 58.100 0.194 0.000 1.050 75 Y CB 0.589 39.217 38.460 0.279 0.000 1.308 75 Y HN 0.432 nan 8.280 nan 0.000 0.456 76 S N 2.205 117.987 115.700 0.136 0.000 2.536 76 S HA 0.298 4.768 4.470 -0.000 0.000 0.298 76 S C -1.912 172.855 174.600 0.280 0.000 1.083 76 S CA -0.682 57.539 58.200 0.035 0.000 0.995 76 S CB 1.377 64.614 63.200 0.060 0.000 1.058 76 S HN 0.814 nan 8.310 nan 0.000 0.488 77 W N 4.748 126.041 121.300 -0.013 0.000 2.147 77 W HA 0.394 5.054 4.660 -0.000 0.000 0.325 77 W C -0.707 175.833 176.519 0.034 0.000 0.855 77 W CA -0.527 56.864 57.345 0.076 0.000 1.642 77 W CB -0.005 29.499 29.460 0.072 0.000 1.750 77 W HN 0.517 nan 8.180 nan 0.000 0.359 78 K N 5.388 125.669 120.400 -0.199 0.000 2.307 78 K HA 0.142 4.462 4.320 -0.000 0.000 0.263 78 K C 0.411 176.801 176.600 -0.351 0.000 0.973 78 K CA -0.287 55.865 56.287 -0.226 0.000 0.846 78 K CB 0.503 32.949 32.500 -0.091 0.000 1.100 78 K HN 0.406 nan 8.250 nan 0.000 0.438 79 N N 4.178 122.662 118.700 -0.359 0.000 2.740 79 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 79 N C -1.196 174.041 175.510 -0.455 0.000 1.062 79 N CA 1.311 54.171 53.050 -0.316 0.000 0.704 79 N CB -0.887 37.487 38.487 -0.189 0.000 0.968 79 N HN 0.903 nan 8.380 nan 0.000 0.547 80 K N -3.323 116.574 120.400 -0.839 0.000 3.071 80 K HA -0.186 4.134 4.320 -0.000 0.000 0.265 80 K C -0.101 175.935 176.600 -0.940 0.000 1.060 80 K CA 1.170 56.808 56.287 -1.082 0.000 0.767 80 K CB -1.572 30.716 32.500 -0.353 0.000 1.241 80 K HN 0.641 nan 8.250 nan 0.000 0.486 81 A N 0.413 122.668 122.820 -0.942 0.000 2.549 81 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 81 A C -0.499 177.116 177.584 0.052 0.000 1.061 81 A CA -0.880 51.006 52.037 -0.252 0.000 0.690 81 A CB 1.100 20.018 19.000 -0.137 0.000 1.287 81 A HN 0.227 nan 8.150 nan 0.000 0.402 82 I N 1.957 122.709 120.570 0.303 0.000 2.371 82 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 82 I C -0.590 175.655 176.117 0.213 0.000 1.028 82 I CA 0.173 61.694 61.300 0.368 0.000 1.345 82 I CB 0.803 38.952 38.000 0.248 0.000 1.407 82 I HN 0.423 nan 8.210 nan 0.000 0.501 83 I N 5.840 126.565 120.570 0.258 0.000 2.418 83 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 83 I C -0.063 176.183 176.117 0.215 0.000 1.008 83 I CA -0.402 60.998 61.300 0.167 0.000 1.104 83 I CB 1.522 39.589 38.000 0.112 0.000 1.264 83 I HN 0.621 nan 8.210 nan 0.000 0.438 87 E N 1.373 121.627 120.200 0.090 0.000 2.175 87 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 87 E C 0.476 177.103 176.600 0.045 0.000 0.969 87 E CA -0.225 56.225 56.400 0.083 0.000 0.796 87 E CB 0.869 30.619 29.700 0.083 0.000 1.104 87 E HN -0.039 nan 8.360 nan 0.000 0.395 88 K N 2.711 123.138 120.400 0.046 0.000 2.308 88 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 88 K C 0.413 177.028 176.600 0.024 0.000 1.049 88 K CA -0.136 56.169 56.287 0.030 0.000 0.991 88 K CB 0.142 32.660 32.500 0.029 0.000 0.836 88 K HN 0.484 nan 8.250 nan 0.000 0.500 89 N N 2.810 121.529 118.700 0.032 0.000 2.414 89 N HA -0.033 4.707 4.740 -0.000 0.000 0.268 89 N C -2.135 173.384 175.510 0.014 0.000 1.286 89 N CA -0.947 52.119 53.050 0.026 0.000 0.896 89 N CB 1.260 39.770 38.487 0.038 0.000 1.093 89 N HN -0.142 nan 8.380 nan 0.000 0.480 90 P HA -0.150 nan 4.420 nan 0.000 0.215 90 P C 1.574 178.869 177.300 -0.008 0.000 1.157 90 P CA 0.940 64.039 63.100 -0.002 0.000 0.874 90 P CB 0.114 31.814 31.700 -0.000 0.000 0.790 91 c N -1.227 117.371 118.600 -0.002 0.000 2.446 91 c HA -0.049 4.521 4.570 -0.000 0.000 0.277 91 c C 2.589 176.674 174.090 -0.009 0.000 1.275 91 c CA 0.564 56.890 56.329 -0.005 0.000 1.727 91 c CB -1.890 40.619 42.510 -0.001 0.000 2.010 91 c HN 0.082 nan 8.230 nan 0.000 0.486 92 L N 0.831 122.058 121.223 0.006 0.000 2.201 92 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 92 L C 2.601 179.407 176.870 -0.106 0.000 1.105 92 L CA 1.340 56.191 54.840 0.017 0.000 0.775 92 L CB -0.680 41.440 42.059 0.102 0.000 0.913 92 L HN 0.284 nan 8.230 nan 0.000 0.440 93 K N 0.527 120.881 120.400 -0.077 0.000 2.057 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 93 K C 1.991 178.513 176.600 -0.129 0.000 1.050 93 K CA 1.302 57.524 56.287 -0.109 0.000 0.935 93 K CB -0.025 32.447 32.500 -0.045 0.000 0.715 93 K HN 0.095 nan 8.250 nan 0.000 0.439 94 E N 0.205 120.358 120.200 -0.078 0.000 2.150 94 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 94 E C 1.922 178.489 176.600 -0.055 0.000 0.985 94 E CA 1.116 57.484 56.400 -0.054 0.000 0.814 94 E CB -0.262 29.425 29.700 -0.021 0.000 0.752 94 E HN 0.464 nan 8.360 nan 0.000 0.466 95 M N 0.151 119.707 119.600 -0.074 0.000 2.132 95 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 95 M C 2.510 178.714 176.300 -0.161 0.000 1.065 95 M CA 1.337 56.629 55.300 -0.014 0.000 1.122 95 M CB -0.230 32.385 32.600 0.024 0.000 1.365 95 M HN 0.229 nan 8.290 nan 0.000 0.411 96 c N 1.359 119.608 118.600 -0.585 0.000 2.429 96 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 96 c C 2.505 176.421 174.090 -0.289 0.000 1.262 96 c CA 1.260 57.100 56.329 -0.816 0.000 1.733 96 c CB -1.025 40.903 42.510 -0.969 0.000 2.010 96 c HN 0.566 nan 8.230 nan 0.000 0.483 97 E N -0.177 119.915 120.200 -0.181 0.000 2.150 97 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 97 E C 2.276 178.848 176.600 -0.048 0.000 0.985 97 E CA 1.343 57.690 56.400 -0.090 0.000 0.814 97 E CB -0.648 29.014 29.700 -0.064 0.000 0.752 97 E HN 0.760 nan 8.360 nan 0.000 0.466 98 c N 1.377 119.965 118.600 -0.021 0.000 2.432 98 c HA -0.125 4.445 4.570 -0.000 0.000 0.277 98 c C 2.275 176.420 174.090 0.092 0.000 1.249 98 c CA 0.698 57.034 56.329 0.011 0.000 1.725 98 c CB -0.693 41.817 42.510 0.000 0.000 2.028 98 c HN 0.397 nan 8.230 nan 0.000 0.477 99 D N 0.507 120.972 120.400 0.109 0.000 2.097 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 99 D C 2.123 178.380 176.300 -0.071 0.000 0.984 99 D CA 1.057 55.103 54.000 0.078 0.000 0.826 99 D CB -0.545 40.358 40.800 0.170 0.000 0.973 99 D HN 0.516 nan 8.370 nan 0.000 0.460 100 K N 0.816 121.167 120.400 -0.082 0.000 2.074 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 100 K C 1.969 178.525 176.600 -0.072 0.000 1.048 100 K CA 1.516 57.750 56.287 -0.089 0.000 0.926 100 K CB -0.078 32.381 32.500 -0.069 0.000 0.713 100 K HN 0.042 nan 8.250 nan 0.000 0.444 101 A N 0.607 123.393 122.820 -0.057 0.000 1.902 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 101 A C 2.243 179.772 177.584 -0.092 0.000 1.181 101 A CA 1.664 53.669 52.037 -0.053 0.000 0.623 101 A CB -0.718 18.263 19.000 -0.032 0.000 0.818 101 A HN 0.261 nan 8.150 nan 0.000 0.443 102 V N -0.443 119.387 119.914 -0.141 0.000 2.548 102 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 102 V C 2.767 178.688 176.094 -0.288 0.000 1.055 102 V CA 1.920 64.066 62.300 -0.257 0.000 1.065 102 V CB -0.555 30.959 31.823 -0.515 0.000 0.681 102 V HN 0.591 nan 8.190 nan 0.000 0.462 103 A N 0.027 122.696 122.820 -0.253 0.000 1.877 103 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 103 A C 2.101 179.592 177.584 -0.156 0.000 1.186 103 A CA 2.139 54.038 52.037 -0.230 0.000 0.620 103 A CB -0.572 18.317 19.000 -0.185 0.000 0.822 103 A HN 0.564 nan 8.150 nan 0.000 0.443 104 I N -0.980 119.531 120.570 -0.097 0.000 2.252 104 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 104 I C 2.691 178.767 176.117 -0.067 0.000 1.102 104 I CA 1.181 62.452 61.300 -0.050 0.000 1.385 104 I CB -0.394 37.594 38.000 -0.020 0.000 1.064 104 I HN 0.562 nan 8.210 nan 0.000 0.414 105 c N 1.222 119.765 118.600 -0.095 0.000 2.429 105 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 105 c C 2.736 176.763 174.090 -0.106 0.000 1.262 105 c CA 0.757 57.033 56.329 -0.089 0.000 1.733 105 c CB -0.977 41.476 42.510 -0.095 0.000 2.010 105 c HN 0.404 nan 8.230 nan 0.000 0.483 106 L N 0.710 121.826 121.223 -0.180 0.000 2.093 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 106 L C 3.040 179.851 176.870 -0.098 0.000 1.085 106 L CA 1.509 56.221 54.840 -0.213 0.000 0.755 106 L CB -0.886 40.864 42.059 -0.515 0.000 0.904 106 L HN 0.364 nan 8.230 nan 0.000 0.435 107 R N 0.506 120.952 120.500 -0.091 0.000 2.096 107 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 107 R C 1.912 178.207 176.300 -0.009 0.000 1.127 107 R CA 1.385 57.465 56.100 -0.034 0.000 0.968 107 R CB -0.117 30.171 30.300 -0.021 0.000 0.861 107 R HN 0.323 nan 8.270 nan 0.000 0.440 108 E N 0.514 120.704 120.200 -0.015 0.000 2.204 108 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 108 E C 0.692 177.298 176.600 0.010 0.000 0.989 108 E CA 0.688 57.086 56.400 -0.002 0.000 0.824 108 E CB -0.068 29.626 29.700 -0.010 0.000 0.756 108 E HN 0.402 nan 8.360 nan 0.000 0.477 109 N N 0.428 119.136 118.700 0.013 0.000 2.273 109 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 109 N C 1.383 176.949 175.510 0.093 0.000 1.134 109 N CA -0.031 53.044 53.050 0.042 0.000 0.856 109 N CB 0.612 39.115 38.487 0.026 0.000 1.068 109 N HN 0.146 nan 8.380 nan 0.000 0.510 110 L N 1.001 122.270 121.223 0.077 0.000 2.191 110 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 110 L C 2.202 179.139 176.870 0.111 0.000 1.103 110 L CA 1.081 55.976 54.840 0.091 0.000 0.769 110 L CB -0.230 41.843 42.059 0.024 0.000 0.908 110 L HN 0.177 nan 8.230 nan 0.000 0.438 111 D N -0.920 119.531 120.400 0.084 0.000 2.178 111 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 111 D C 1.627 177.988 176.300 0.101 0.000 0.980 111 D CA 1.841 55.887 54.000 0.077 0.000 0.842 111 D CB -0.403 40.428 40.800 0.052 0.000 0.948 111 D HN 0.373 nan 8.370 nan 0.000 0.472 112 T N -3.953 110.673 114.554 0.120 0.000 3.092 112 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 112 T C 0.398 175.212 174.700 0.191 0.000 1.031 112 T CA -0.847 61.331 62.100 0.129 0.000 0.925 112 T CB -1.001 67.924 68.868 0.096 0.000 1.036 112 T HN 0.107 nan 8.240 nan 0.000 0.544 113 Y N 3.125 123.484 120.300 0.098 0.000 2.721 113 Y HA 0.342 4.892 4.550 -0.000 0.000 0.329 113 Y C 0.012 176.021 175.900 0.181 0.000 1.211 113 Y CA -0.266 57.918 58.100 0.140 0.000 1.512 113 Y CB 0.218 38.709 38.460 0.053 0.000 1.249 113 Y HN 0.151 nan 8.280 nan 0.000 0.549 114 N N 5.358 124.002 118.700 -0.093 0.000 2.346 114 N HA 0.181 4.921 4.740 -0.000 0.000 0.289 114 N C -0.009 175.372 175.510 -0.215 0.000 1.027 114 N CA -0.536 52.468 53.050 -0.076 0.000 0.864 114 N CB 1.622 40.045 38.487 -0.106 0.000 1.370 114 N HN 0.741 nan 8.380 nan 0.000 0.481 115 K N 1.633 122.003 120.400 -0.049 0.000 2.442 115 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 115 K C 1.560 178.094 176.600 -0.110 0.000 1.042 115 K CA 0.741 57.029 56.287 0.002 0.000 0.958 115 K CB 0.280 32.833 32.500 0.088 0.000 0.766 115 K HN 0.577 nan 8.250 nan 0.000 0.474 116 K N -0.057 120.198 120.400 -0.242 0.000 2.097 116 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 116 K C 1.039 177.490 176.600 -0.248 0.000 1.049 116 K CA 1.401 57.517 56.287 -0.284 0.000 0.933 116 K CB -0.281 31.962 32.500 -0.429 0.000 0.717 116 K HN 0.102 nan 8.250 nan 0.000 0.442 117 Y N 1.777 121.894 120.300 -0.306 0.000 2.546 117 Y HA 0.127 4.677 4.550 0.000 0.000 0.287 117 Y C 2.232 177.831 175.900 -0.502 0.000 1.158 117 Y CA -0.084 57.682 58.100 -0.557 0.000 1.307 117 Y CB -0.221 37.401 38.460 -1.396 0.000 1.036 117 Y HN 0.095 nan 8.280 nan 0.000 0.532 118 K N 1.113 121.417 120.400 -0.161 0.000 2.059 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 118 K C 0.994 177.678 176.600 0.139 0.000 1.050 118 K CA 1.591 57.912 56.287 0.057 0.000 0.927 118 K CB -0.189 32.377 32.500 0.110 0.000 0.714 118 K HN 0.191 nan 8.250 nan 0.000 0.447 119 A N 0.048 122.963 122.820 0.159 0.000 3.113 119 A HA 0.200 4.520 4.320 -0.000 0.000 0.307 119 A C -1.178 176.568 177.584 0.270 0.000 1.025 119 A CA -0.632 51.531 52.037 0.210 0.000 1.012 119 A CB -0.163 18.931 19.000 0.157 0.000 1.085 119 A HN 0.283 nan 8.150 nan 0.000 0.519 120 Y N -0.495 119.869 120.300 0.107 0.000 2.702 120 Y HA 0.134 4.683 4.550 -0.000 0.000 0.336 120 Y C 0.277 176.293 175.900 0.193 0.000 1.235 120 Y CA 0.263 58.432 58.100 0.116 0.000 1.492 120 Y CB 0.174 38.643 38.460 0.014 0.000 1.308 120 Y HN 0.493 nan 8.280 nan 0.000 0.589 121 F N 6.504 126.368 119.950 -0.144 0.000 2.566 121 F HA 0.224 4.752 4.527 0.001 0.000 0.349 121 F C 0.371 176.145 175.800 -0.044 0.000 1.245 121 F CA -0.547 57.450 58.000 -0.006 0.000 1.169 121 F CB -0.606 38.379 39.000 -0.026 0.000 1.470 121 F HN 0.405 nan 8.300 nan 0.000 0.634 125 K N 0.777 121.321 120.400 0.240 0.000 2.444 125 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 125 K C 0.566 177.257 176.600 0.153 0.000 1.024 125 K CA 0.346 56.785 56.287 0.252 0.000 1.077 125 K CB -0.203 32.497 32.500 0.333 0.000 0.833 125 K HN 0.245 nan 8.250 nan 0.000 0.517 129 K N 2.986 123.412 120.400 0.043 0.000 2.511 129 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 129 K C -1.953 174.685 176.600 0.062 0.000 1.008 129 K CA -0.597 55.714 56.287 0.040 0.000 1.050 129 K CB 0.207 32.725 32.500 0.030 0.000 0.889 129 K HN 0.200 nan 8.250 nan 0.000 0.484 130 P HA 0.081 nan 4.420 nan 0.000 0.277 130 P C -0.956 176.444 177.300 0.166 0.000 1.240 130 P CA -0.176 63.031 63.100 0.180 0.000 0.798 130 P CB 0.805 32.603 31.700 0.162 0.000 0.979 131 E N -0.285 120.054 120.200 0.231 0.000 2.392 131 E HA 0.151 4.501 4.350 -0.000 0.000 0.256 131 E C 0.505 177.234 176.600 0.215 0.000 1.145 131 E CA -0.167 56.333 56.400 0.166 0.000 0.929 131 E CB 0.200 29.957 29.700 0.094 0.000 0.998 131 E HN 0.359 nan 8.360 nan 0.000 0.442 132 T N 0.387 115.014 114.554 0.122 0.000 2.855 132 T HA 0.026 4.376 4.350 -0.000 0.000 0.314 132 T C 0.201 174.978 174.700 0.129 0.000 1.077 132 T CA -0.622 61.531 62.100 0.089 0.000 1.095 132 T CB 0.177 69.075 68.868 0.049 0.000 0.987 132 T HN 0.456 nan 8.240 nan 0.000 0.546 133 c N 0.000 118.642 118.600 0.070 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.373 56.329 0.073 0.000 1.963 133 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568