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 4bu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 c N 1.043 119.626 118.600 -0.029 0.000 2.463 2 c HA 0.470 5.036 4.570 -0.006 0.000 0.380 2 c C 1.248 175.308 174.090 -0.050 0.000 1.264 2 c CA -0.276 56.041 56.329 -0.019 0.000 2.161 2 c CB 0.348 42.847 42.510 -0.017 0.000 2.515 2 c HN 0.870 nan 8.230 nan 0.000 0.565 3 D N -0.324 120.052 120.400 -0.040 0.000 2.213 3 D HA 0.038 4.674 4.640 -0.006 0.000 0.205 3 D C -0.409 175.577 176.300 -0.523 0.000 0.961 3 D CA 1.545 55.410 54.000 -0.225 0.000 0.853 3 D CB 0.212 40.935 40.800 -0.129 0.000 0.967 3 D HN 0.672 nan 8.370 nan 0.000 0.496 4 Y N -0.544 119.793 120.300 0.062 0.000 2.421 4 Y HA 0.311 4.859 4.550 -0.003 0.000 0.339 4 Y C -0.324 175.627 175.900 0.084 0.000 0.996 4 Y CA -0.809 57.337 58.100 0.077 0.000 1.046 4 Y CB 2.242 40.770 38.460 0.114 0.000 1.226 4 Y HN -0.427 nan 8.280 nan 0.000 0.445 5 T N 2.606 117.259 114.554 0.164 0.000 2.815 5 T HA 0.344 4.690 4.350 -0.006 0.000 0.289 5 T C -0.935 173.832 174.700 0.111 0.000 1.000 5 T CA -0.459 61.693 62.100 0.086 0.000 0.958 5 T CB 0.114 68.998 68.868 0.026 0.000 0.944 5 T HN 0.664 nan 8.240 nan 0.000 0.442 6 c N 4.245 122.917 118.600 0.120 0.000 2.184 6 c HA 0.746 5.313 4.570 -0.006 0.000 0.328 6 c C 1.692 175.826 174.090 0.072 0.000 1.081 6 c CA -0.152 56.253 56.329 0.127 0.000 1.533 6 c CB -1.211 41.430 42.510 0.219 0.000 1.905 6 c HN 1.285 nan 8.230 nan 0.000 0.439 7 G N 3.869 112.703 108.800 0.055 0.000 2.574 7 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.301 7 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.301 7 G C 1.157 176.064 174.900 0.011 0.000 1.166 7 G CA 0.830 45.953 45.100 0.037 0.000 0.971 7 G HN 1.167 nan 8.290 nan 0.000 0.542 8 S N 0.697 116.396 115.700 -0.003 0.000 2.540 8 S HA 0.271 4.738 4.470 -0.006 0.000 0.218 8 S C 0.602 175.158 174.600 -0.073 0.000 0.977 8 S CA 0.605 58.788 58.200 -0.028 0.000 0.918 8 S CB 0.168 63.356 63.200 -0.020 0.000 0.806 8 S HN 0.614 nan 8.310 nan 0.000 0.496 9 N N 1.847 120.489 118.700 -0.096 0.000 2.488 9 N HA 0.267 5.003 4.740 -0.006 0.000 0.274 9 N C -1.112 174.165 175.510 -0.389 0.000 1.111 9 N CA -0.240 52.654 53.050 -0.260 0.000 0.974 9 N CB 1.246 39.596 38.487 -0.228 0.000 1.089 9 N HN 0.333 nan 8.380 nan 0.000 0.465 10 c N 4.815 123.122 118.600 -0.489 0.000 2.281 10 c HA 0.562 5.129 4.570 -0.006 0.000 0.323 10 c C -1.142 172.658 174.090 -0.483 0.000 1.270 10 c CA -0.594 55.524 56.329 -0.352 0.000 1.559 10 c CB -1.626 40.779 42.510 -0.176 0.000 2.239 10 c HN 0.579 nan 8.230 nan 0.000 0.488 11 Y N 3.648 123.996 120.300 0.080 0.000 2.446 11 Y HA 0.577 5.125 4.550 -0.004 0.000 0.345 11 Y C 0.751 176.732 175.900 0.135 0.000 0.984 11 Y CA -0.441 57.718 58.100 0.098 0.000 1.058 11 Y CB 1.810 40.330 38.460 0.100 0.000 1.220 11 Y HN 0.741 nan 8.280 nan 0.000 0.455 12 S N -0.419 115.442 115.700 0.268 0.000 2.713 12 S HA 0.327 4.793 4.470 -0.006 0.000 0.283 12 S C 0.798 175.536 174.600 0.231 0.000 1.161 12 S CA -0.450 57.862 58.200 0.186 0.000 0.999 12 S CB 1.502 64.767 63.200 0.109 0.000 1.039 12 S HN 0.602 nan 8.310 nan 0.000 0.548 13 S N 1.268 117.079 115.700 0.186 0.000 2.382 13 S HA -0.124 4.343 4.470 -0.006 0.000 0.228 13 S C 2.224 176.885 174.600 0.102 0.000 1.027 13 S CA 1.526 59.837 58.200 0.186 0.000 0.991 13 S CB -0.791 62.485 63.200 0.127 0.000 0.823 13 S HN 0.901 nan 8.310 nan 0.000 0.469 14 S N 2.117 117.865 115.700 0.080 0.000 2.382 14 S HA -0.154 4.313 4.470 -0.006 0.000 0.228 14 S C 1.371 176.003 174.600 0.052 0.000 1.027 14 S CA 1.179 59.410 58.200 0.052 0.000 0.991 14 S CB -0.545 62.682 63.200 0.045 0.000 0.823 14 S HN 0.389 nan 8.310 nan 0.000 0.469 15 D N 1.626 122.077 120.400 0.085 0.000 2.097 15 D HA -0.043 4.594 4.640 -0.006 0.000 0.195 15 D C 2.212 178.512 176.300 0.000 0.000 0.989 15 D CA 1.148 55.198 54.000 0.084 0.000 0.827 15 D CB -0.544 40.377 40.800 0.201 0.000 0.966 15 D HN 0.325 nan 8.370 nan 0.000 0.456 16 V N 1.679 121.573 119.914 -0.033 0.000 2.261 16 V HA -0.256 3.860 4.120 -0.006 0.000 0.246 16 V C 2.739 178.780 176.094 -0.089 0.000 1.047 16 V CA 2.173 64.391 62.300 -0.138 0.000 1.015 16 V CB -0.781 30.909 31.823 -0.222 0.000 0.642 16 V HN 0.275 nan 8.190 nan 0.000 0.446 17 S N -0.727 114.943 115.700 -0.050 0.000 2.399 17 S HA -0.227 4.239 4.470 -0.006 0.000 0.231 17 S C 1.900 176.466 174.600 -0.057 0.000 1.022 17 S CA 1.963 60.127 58.200 -0.061 0.000 0.983 17 S CB -0.800 62.375 63.200 -0.042 0.000 0.803 17 S HN 0.581 nan 8.310 nan 0.000 0.480 18 T N 2.486 117.026 114.554 -0.023 0.000 2.777 18 T HA 0.135 4.481 4.350 -0.006 0.000 0.266 18 T C 2.230 176.940 174.700 0.017 0.000 1.040 18 T CA 1.343 63.441 62.100 -0.004 0.000 1.141 18 T CB -0.769 68.113 68.868 0.024 0.000 0.868 18 T HN 0.639 nan 8.240 nan 0.000 0.444 19 A N 1.175 124.023 122.820 0.046 0.000 1.898 19 A HA -0.144 4.172 4.320 -0.006 0.000 0.216 19 A C 2.274 179.914 177.584 0.095 0.000 1.181 19 A CA 1.822 53.970 52.037 0.186 0.000 0.620 19 A CB -0.753 18.331 19.000 0.141 0.000 0.819 19 A HN 0.559 nan 8.150 nan 0.000 0.442 20 Q N -0.417 119.356 119.800 -0.045 0.000 2.061 20 Q HA -0.158 4.178 4.340 -0.006 0.000 0.204 20 Q C 2.184 177.936 176.000 -0.414 0.000 0.984 20 Q CA 1.774 57.445 55.803 -0.220 0.000 0.846 20 Q CB -0.373 28.250 28.738 -0.191 0.000 0.902 20 Q HN 0.587 nan 8.270 nan 0.000 0.421 21 A N 0.849 123.510 122.820 -0.265 0.000 1.883 21 A HA -0.164 4.153 4.320 -0.006 0.000 0.217 21 A C 2.311 179.724 177.584 -0.286 0.000 1.186 21 A CA 1.886 53.783 52.037 -0.234 0.000 0.624 21 A CB -1.115 17.802 19.000 -0.137 0.000 0.822 21 A HN 0.588 nan 8.150 nan 0.000 0.444 22 A N -0.572 122.073 122.820 -0.293 0.000 1.877 22 A HA 0.106 4.422 4.320 -0.006 0.000 0.216 22 A C 2.445 179.538 177.584 -0.818 0.000 1.186 22 A CA 2.040 53.854 52.037 -0.372 0.000 0.620 22 A CB -1.446 17.480 19.000 -0.123 0.000 0.822 22 A HN 0.760 nan 8.150 nan 0.000 0.443 23 G N -1.903 106.108 108.800 -1.315 0.000 2.421 23 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.216 23 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.216 23 G C 1.573 176.068 174.900 -0.676 0.000 1.171 23 G CA 1.264 45.497 45.100 -1.444 0.000 0.775 23 G HN 0.552 nan 8.290 nan 0.000 0.543 24 Y N 1.743 121.454 120.300 -0.981 0.000 2.224 24 Y HA -0.104 4.443 4.550 -0.006 0.000 0.289 24 Y C 2.732 178.438 175.900 -0.323 0.000 1.146 24 Y CA 2.022 59.674 58.100 -0.747 0.000 1.182 24 Y CB -0.134 37.839 38.460 -0.811 0.000 0.983 24 Y HN 0.206 nan 8.280 nan 0.000 0.524 25 K N 0.563 120.742 120.400 -0.367 0.000 2.032 25 K HA -0.166 4.151 4.320 -0.006 0.000 0.209 25 K C 1.965 178.379 176.600 -0.311 0.000 1.048 25 K CA 2.063 58.164 56.287 -0.309 0.000 0.927 25 K CB -0.860 31.513 32.500 -0.211 0.000 0.712 25 K HN 0.463 nan 8.250 nan 0.000 0.441 26 L N -0.090 120.953 121.223 -0.299 0.000 2.042 26 L HA -0.212 4.124 4.340 -0.006 0.000 0.210 26 L C 2.601 179.357 176.870 -0.190 0.000 1.076 26 L CA 1.856 56.575 54.840 -0.202 0.000 0.749 26 L CB -0.648 41.306 42.059 -0.176 0.000 0.893 26 L HN 0.458 nan 8.230 nan 0.000 0.432 27 H N 0.056 118.945 119.070 -0.300 0.000 2.319 27 H HA -0.219 4.329 4.556 -0.013 0.000 0.299 27 H C 2.182 177.281 175.328 -0.381 0.000 1.092 27 H CA 2.082 57.935 56.048 -0.325 0.000 1.302 27 H CB 0.074 29.623 29.762 -0.356 0.000 1.373 27 H HN 0.278 nan 8.280 nan 0.000 0.497 28 E N -0.575 119.255 120.200 -0.616 0.000 2.110 28 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 28 E C 1.017 177.399 176.600 -0.363 0.000 0.988 28 E CA 1.255 57.325 56.400 -0.551 0.000 0.804 28 E CB 0.097 29.491 29.700 -0.509 0.000 0.745 28 E HN 0.613 nan 8.360 nan 0.000 0.458 29 D N -1.126 119.104 120.400 -0.285 0.000 2.340 29 D HA 0.043 4.679 4.640 -0.006 0.000 0.220 29 D C 0.788 176.990 176.300 -0.163 0.000 1.039 29 D CA 0.805 54.693 54.000 -0.187 0.000 0.866 29 D CB 0.574 41.291 40.800 -0.138 0.000 0.913 29 D HN 0.292 nan 8.370 nan 0.000 0.523 30 G N 1.538 110.212 108.800 -0.210 0.000 2.246 30 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.273 30 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.273 30 G C -0.096 174.762 174.900 -0.070 0.000 1.055 30 G CA 0.118 45.129 45.100 -0.149 0.000 0.851 30 G HN 0.350 nan 8.290 nan 0.000 0.500 31 E N -0.509 119.659 120.200 -0.053 0.000 2.299 31 E HA 0.739 5.085 4.350 -0.006 0.000 0.265 31 E C 0.252 176.892 176.600 0.067 0.000 0.911 31 E CA -0.308 56.095 56.400 0.005 0.000 0.789 31 E CB 1.915 31.612 29.700 -0.005 0.000 1.246 31 E HN 0.416 nan 8.360 nan 0.000 0.427 32 T N -2.259 112.365 114.554 0.116 0.000 2.901 32 T HA 0.728 5.075 4.350 -0.006 0.000 0.293 32 T C -0.527 174.318 174.700 0.241 0.000 1.084 32 T CA -0.864 61.362 62.100 0.211 0.000 1.008 32 T CB 1.348 70.328 68.868 0.187 0.000 1.170 32 T HN 0.343 nan 8.240 nan 0.000 0.509 33 V N -2.188 117.949 119.914 0.372 0.000 2.925 33 V HA 0.968 5.085 4.120 -0.006 0.000 0.311 33 V C 0.359 176.700 176.094 0.410 0.000 1.104 33 V CA 0.054 62.557 62.300 0.339 0.000 0.954 33 V CB 0.642 32.691 31.823 0.376 0.000 1.022 33 V HN 2.207 nan 8.190 nan 0.000 0.427 34 G N 2.731 111.691 108.800 0.267 0.000 2.781 34 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.683 34 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.683 34 G C 0.396 175.420 174.900 0.206 0.000 1.390 34 G CA -0.015 45.266 45.100 0.301 0.000 0.850 34 G HN 1.550 nan 8.290 nan 0.000 0.557 35 S N 0.151 115.957 115.700 0.177 0.000 2.423 35 S HA -0.076 4.390 4.470 -0.006 0.000 0.231 35 S C 1.845 176.475 174.600 0.049 0.000 1.014 35 S CA 1.543 59.804 58.200 0.101 0.000 0.965 35 S CB -0.158 63.098 63.200 0.094 0.000 0.785 35 S HN 0.602 nan 8.310 nan 0.000 0.495 36 N N 1.164 119.878 118.700 0.025 0.000 2.270 36 N HA 0.183 4.919 4.740 -0.006 0.000 0.198 36 N C -0.407 174.919 175.510 -0.307 0.000 1.117 36 N CA 0.045 52.988 53.050 -0.178 0.000 0.845 36 N CB 0.152 38.479 38.487 -0.267 0.000 0.980 36 N HN 0.044 nan 8.380 nan 0.000 0.486 37 S N 0.796 116.445 115.700 -0.086 0.000 3.527 37 S HA -0.220 4.247 4.470 -0.006 0.000 0.409 37 S C -0.618 174.040 174.600 0.097 0.000 0.900 37 S CA 0.324 58.546 58.200 0.036 0.000 1.320 37 S CB -1.758 61.460 63.200 0.030 0.000 0.915 37 S HN 0.319 nan 8.310 nan 0.000 0.575 38 Y N 1.683 122.224 120.300 0.402 0.000 2.310 38 Y HA 0.486 5.049 4.550 0.020 0.000 0.326 38 Y C -1.450 174.806 175.900 0.593 0.000 1.151 38 Y CA -2.095 56.283 58.100 0.464 0.000 1.195 38 Y CB 0.632 39.277 38.460 0.308 0.000 1.210 38 Y HN 0.163 nan 8.280 nan 0.000 0.483 39 P HA 0.195 nan 4.420 nan 0.000 0.281 39 P C -1.250 176.304 177.300 0.423 0.000 1.249 39 P CA -0.088 63.382 63.100 0.615 0.000 0.810 39 P CB 1.501 33.505 31.700 0.507 0.000 1.008 40 H N -1.515 117.780 119.070 0.375 0.000 2.977 40 H HA 0.543 5.121 4.556 0.038 0.000 0.350 40 H C -0.489 175.018 175.328 0.298 0.000 1.238 40 H CA -1.316 54.906 56.048 0.289 0.000 1.124 40 H CB 0.687 30.526 29.762 0.127 0.000 1.866 40 H HN 0.157 nan 8.280 nan 0.000 0.550 41 K N 0.521 121.186 120.400 0.441 0.000 2.485 41 K HA 0.023 4.339 4.320 -0.006 0.000 0.277 41 K C -1.277 175.424 176.600 0.169 0.000 0.990 41 K CA 0.017 56.371 56.287 0.111 0.000 0.994 41 K CB 0.156 32.674 32.500 0.029 0.000 0.906 41 K HN 0.622 nan 8.250 nan 0.000 0.488 42 Y N 3.629 123.846 120.300 -0.139 0.000 2.356 42 Y HA 0.205 4.752 4.550 -0.006 0.000 0.334 42 Y C 0.112 175.949 175.900 -0.106 0.000 0.958 42 Y CA -0.533 57.510 58.100 -0.096 0.000 1.196 42 Y CB 0.704 39.070 38.460 -0.157 0.000 1.137 42 Y HN 0.700 nan 8.280 nan 0.000 0.485 43 N N 3.557 121.807 118.700 -0.750 0.000 2.512 43 N HA -0.138 4.598 4.740 -0.006 0.000 0.183 43 N C 0.013 175.053 175.510 -0.782 0.000 1.073 43 N CA 0.635 53.224 53.050 -0.768 0.000 0.911 43 N CB -0.081 37.748 38.487 -1.097 0.000 0.964 43 N HN 0.661 nan 8.380 nan 0.000 0.447 44 N N -0.548 117.432 118.700 -1.199 0.000 2.740 44 N HA -0.218 4.518 4.740 -0.006 0.000 0.248 44 N C -0.442 174.892 175.510 -0.294 0.000 1.062 44 N CA 0.241 52.945 53.050 -0.576 0.000 0.704 44 N CB -1.465 37.020 38.487 -0.003 0.000 0.968 44 N HN 0.320 nan 8.380 nan 0.000 0.547 45 Y N -0.087 120.076 120.300 -0.228 0.000 2.333 45 Y HA -0.075 4.462 4.550 -0.022 0.000 0.290 45 Y C 2.036 177.839 175.900 -0.161 0.000 1.144 45 Y CA 1.285 59.307 58.100 -0.131 0.000 1.228 45 Y CB -0.117 38.304 38.460 -0.064 0.000 0.985 45 Y HN 0.299 nan 8.280 nan 0.000 0.542 46 E N -0.637 119.503 120.200 -0.101 0.000 2.268 46 E HA 0.051 4.397 4.350 -0.006 0.000 0.195 46 E C 1.825 178.115 176.600 -0.516 0.000 0.995 46 E CA 0.907 57.067 56.400 -0.401 0.000 0.836 46 E CB -0.431 28.732 29.700 -0.896 0.000 0.763 46 E HN 0.399 nan 8.360 nan 0.000 0.491 47 G N 0.351 108.923 108.800 -0.381 0.000 2.225 47 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.264 47 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.264 47 G C -0.261 174.437 174.900 -0.336 0.000 1.060 47 G CA -0.147 44.792 45.100 -0.268 0.000 0.833 47 G HN 0.111 nan 8.290 nan 0.000 0.498 48 F N 0.164 119.913 119.950 -0.335 0.000 2.506 48 F HA 0.340 4.862 4.527 -0.009 0.000 0.351 48 F C 1.096 176.534 175.800 -0.603 0.000 1.136 48 F CA -0.582 57.074 58.000 -0.574 0.000 1.298 48 F CB 0.616 38.967 39.000 -1.083 0.000 1.145 48 F HN 0.032 nan 8.300 nan 0.000 0.593 49 D N 2.725 123.011 120.400 -0.189 0.000 2.631 49 D HA 0.142 4.778 4.640 -0.006 0.000 0.227 49 D C -0.725 175.551 176.300 -0.039 0.000 1.146 49 D CA -0.192 53.753 54.000 -0.091 0.000 1.009 49 D CB -0.656 40.137 40.800 -0.012 0.000 1.057 49 D HN 0.023 nan 8.370 nan 0.000 0.509 50 F N 0.618 120.602 119.950 0.056 0.000 2.484 50 F HA 0.053 4.574 4.527 -0.010 0.000 0.360 50 F C 2.181 178.017 175.800 0.059 0.000 1.101 50 F CA -0.653 57.343 58.000 -0.007 0.000 1.251 50 F CB 0.862 39.762 39.000 -0.168 0.000 1.132 50 F HN 0.137 nan 8.300 nan 0.000 0.570 51 S N 0.441 116.294 115.700 0.254 0.000 2.489 51 S HA 0.105 4.572 4.470 -0.006 0.000 0.228 51 S C 0.420 175.115 174.600 0.158 0.000 0.995 51 S CA 0.281 58.579 58.200 0.164 0.000 0.934 51 S CB -0.805 62.461 63.200 0.110 0.000 0.771 51 S HN 0.415 nan 8.310 nan 0.000 0.522 52 V N 0.529 120.559 119.914 0.194 0.000 2.834 52 V HA 0.788 4.905 4.120 -0.006 0.000 0.313 52 V C 0.074 176.327 176.094 0.265 0.000 1.060 52 V CA -0.944 61.460 62.300 0.174 0.000 0.989 52 V CB 1.395 33.294 31.823 0.126 0.000 1.041 52 V HN 0.346 nan 8.190 nan 0.000 0.459 53 S N 2.278 118.065 115.700 0.146 0.000 2.617 53 S HA 0.525 4.992 4.470 -0.006 0.000 0.269 53 S C 0.443 174.930 174.600 -0.188 0.000 1.292 53 S CA -0.010 58.221 58.200 0.053 0.000 1.010 53 S CB 0.918 64.121 63.200 0.006 0.000 0.944 53 S HN 1.668 nan 8.310 nan 0.000 0.536 54 S N 1.278 116.664 115.700 -0.523 0.000 2.641 54 S HA 0.493 4.959 4.470 -0.006 0.000 0.261 54 S C -2.348 171.984 174.600 -0.447 0.000 1.257 54 S CA -1.089 56.485 58.200 -1.043 0.000 0.983 54 S CB -0.867 61.748 63.200 -0.975 0.000 0.990 54 S HN 0.753 nan 8.310 nan 0.000 0.572 55 P HA 0.262 nan 4.420 nan 0.000 0.272 55 P C -1.372 175.477 177.300 -0.752 0.000 1.223 55 P CA -0.149 62.603 63.100 -0.579 0.000 0.784 55 P CB 0.091 31.563 31.700 -0.380 0.000 0.923 56 Y N 0.120 120.129 120.300 -0.486 0.000 2.487 56 Y HA 0.501 5.045 4.550 -0.011 0.000 0.337 56 Y C 0.125 175.490 175.900 -0.891 0.000 1.076 56 Y CA -0.345 57.451 58.100 -0.506 0.000 1.115 56 Y CB 1.352 39.707 38.460 -0.175 0.000 1.235 56 Y HN 0.284 nan 8.280 nan 0.000 0.468 57 Y N -0.254 119.829 120.300 -0.362 0.000 2.512 57 Y HA 0.458 4.997 4.550 -0.019 0.000 0.348 57 Y C -0.532 174.984 175.900 -0.640 0.000 0.990 57 Y CA -1.511 56.265 58.100 -0.541 0.000 1.033 57 Y CB 2.079 39.986 38.460 -0.922 0.000 1.259 57 Y HN 0.551 nan 8.280 nan 0.000 0.461 58 E N 2.205 122.265 120.200 -0.235 0.000 2.227 58 E HA 0.441 4.787 4.350 -0.006 0.000 0.268 58 E C -1.621 175.017 176.600 0.064 0.000 0.907 58 E CA -0.932 55.336 56.400 -0.220 0.000 0.786 58 E CB 2.964 32.495 29.700 -0.283 0.000 1.191 58 E HN 0.688 nan 8.360 nan 0.000 0.411 59 W N 3.242 124.453 121.300 -0.149 0.000 3.129 59 W HA 0.356 5.007 4.660 -0.016 0.000 0.333 59 W C -3.134 173.190 176.519 -0.326 0.000 1.141 59 W CA -2.392 54.885 57.345 -0.113 0.000 1.224 59 W CB 2.056 31.615 29.460 0.165 0.000 1.393 59 W HN 0.410 nan 8.180 nan 0.000 0.499 60 P HA 0.193 nan 4.420 nan 0.000 0.271 60 P C -0.644 176.223 177.300 -0.723 0.000 1.216 60 P CA 0.288 62.780 63.100 -1.013 0.000 0.776 60 P CB 1.223 32.060 31.700 -1.439 0.000 0.881 61 I N 3.304 123.601 120.570 -0.455 0.000 2.465 61 I HA 0.355 4.521 4.170 -0.006 0.000 0.291 61 I C -1.198 174.784 176.117 -0.226 0.000 1.014 61 I CA -1.070 60.016 61.300 -0.357 0.000 1.093 61 I CB 0.867 38.545 38.000 -0.537 0.000 1.267 61 I HN 0.112 nan 8.210 nan 0.000 0.431 62 L N 6.322 127.506 121.223 -0.065 0.000 2.325 62 L HA 0.399 4.736 4.340 -0.006 0.000 0.278 62 L C 1.356 178.375 176.870 0.249 0.000 1.023 62 L CA -0.505 54.381 54.840 0.076 0.000 0.811 62 L CB 1.928 44.021 42.059 0.057 0.000 1.249 62 L HN 0.728 nan 8.230 nan 0.000 0.431 63 S N -0.916 114.924 115.700 0.234 0.000 2.474 63 S HA -0.141 4.326 4.470 -0.006 0.000 0.235 63 S C 1.713 176.366 174.600 0.087 0.000 0.997 63 S CA 0.804 59.094 58.200 0.151 0.000 0.949 63 S CB -0.278 62.940 63.200 0.031 0.000 0.766 63 S HN 0.802 nan 8.310 nan 0.000 0.517 64 S N 0.815 116.567 115.700 0.087 0.000 2.453 64 S HA 0.321 4.788 4.470 -0.006 0.000 0.231 64 S C 1.834 176.475 174.600 0.067 0.000 1.005 64 S CA 0.750 58.985 58.200 0.060 0.000 0.949 64 S CB -0.928 62.303 63.200 0.051 0.000 0.774 64 S HN 1.471 nan 8.310 nan 0.000 0.510 65 G N 0.702 109.562 108.800 0.100 0.000 2.175 65 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.244 65 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.244 65 G C -0.345 174.603 174.900 0.081 0.000 0.982 65 G CA 0.124 45.283 45.100 0.098 0.000 0.641 65 G HN 0.546 nan 8.290 nan 0.000 0.527 66 D N -0.125 120.319 120.400 0.072 0.000 2.354 66 D HA 0.527 5.164 4.640 -0.006 0.000 0.247 66 D C 0.666 177.017 176.300 0.085 0.000 1.138 66 D CA -0.257 53.782 54.000 0.066 0.000 0.958 66 D CB 1.702 42.531 40.800 0.048 0.000 1.144 66 D HN 0.097 nan 8.370 nan 0.000 0.458 67 V N 1.714 121.689 119.914 0.103 0.000 2.546 67 V HA 0.002 4.119 4.120 -0.006 0.000 0.284 67 V C -0.178 176.011 176.094 0.159 0.000 1.050 67 V CA -0.614 61.794 62.300 0.180 0.000 0.981 67 V CB 0.803 32.750 31.823 0.208 0.000 0.990 67 V HN 0.387 nan 8.190 nan 0.000 0.474 68 Y N 4.268 124.569 120.300 0.001 0.000 2.632 68 Y HA 0.148 4.694 4.550 -0.007 0.000 0.329 68 Y C 1.237 177.144 175.900 0.011 0.000 1.174 68 Y CA 0.694 58.677 58.100 -0.196 0.000 1.469 68 Y CB 0.981 38.973 38.460 -0.779 0.000 1.242 68 Y HN 0.699 nan 8.280 nan 0.000 0.540 69 S N 3.007 118.304 115.700 -0.671 0.000 2.847 69 S HA 0.626 5.093 4.470 -0.006 0.000 0.254 69 S C 0.276 174.532 174.600 -0.574 0.000 1.039 69 S CA 0.027 57.977 58.200 -0.415 0.000 1.113 69 S CB -0.139 62.971 63.200 -0.149 0.000 1.092 69 S HN 1.500 nan 8.310 nan 0.000 0.620 70 G N -0.586 107.484 108.800 -1.215 0.000 2.347 70 G HA2 0.485 4.441 3.960 -0.006 0.000 0.477 70 G HA3 0.485 4.441 3.960 -0.006 0.000 0.477 70 G C 0.120 174.870 174.900 -0.250 0.000 1.349 70 G CA -0.121 44.648 45.100 -0.551 0.000 1.000 70 G HN 1.849 nan 8.290 nan 0.000 0.605 71 G N -1.015 107.811 108.800 0.043 0.000 2.632 71 G HA2 0.271 4.227 3.960 -0.006 0.000 0.224 71 G HA3 0.271 4.227 3.960 -0.006 0.000 0.224 71 G C 0.629 175.675 174.900 0.244 0.000 1.341 71 G CA 0.800 45.964 45.100 0.106 0.000 0.880 71 G HN 2.315 nan 8.290 nan 0.000 0.566 72 S N 1.576 117.383 115.700 0.177 0.000 2.525 72 S HA 0.454 4.921 4.470 -0.006 0.000 0.285 72 S C -0.060 174.657 174.600 0.196 0.000 1.283 72 S CA 0.072 58.372 58.200 0.166 0.000 1.072 72 S CB 0.897 64.154 63.200 0.096 0.000 0.867 72 S HN 0.646 nan 8.310 nan 0.000 0.492 73 P HA 0.230 nan 4.420 nan 0.000 0.255 73 P C 0.902 178.100 177.300 -0.171 0.000 1.248 73 P CA 0.537 63.467 63.100 -0.282 0.000 0.807 73 P CB -0.518 30.822 31.700 -0.600 0.000 1.150 74 G N 0.830 109.615 108.800 -0.025 0.000 2.645 74 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.239 74 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.239 74 G C 0.722 175.647 174.900 0.043 0.000 1.331 74 G CA -0.098 45.008 45.100 0.010 0.000 0.890 74 G HN 0.350 nan 8.290 nan 0.000 0.572 75 A N -0.830 122.036 122.820 0.076 0.000 2.303 75 A HA 0.471 4.788 4.320 -0.006 0.000 0.217 75 A C 0.596 178.237 177.584 0.096 0.000 1.205 75 A CA 1.334 53.462 52.037 0.153 0.000 0.875 75 A CB 0.155 19.247 19.000 0.154 0.000 0.910 75 A HN 0.619 nan 8.150 nan 0.000 0.501 76 D N 0.674 121.087 120.400 0.022 0.000 2.193 76 D HA 0.566 5.203 4.640 -0.006 0.000 0.249 76 D C -0.109 176.079 176.300 -0.186 0.000 1.034 76 D CA -0.050 53.925 54.000 -0.042 0.000 0.902 76 D CB 1.051 41.855 40.800 0.008 0.000 1.182 76 D HN 0.057 nan 8.370 nan 0.000 0.436 77 R N 0.220 120.571 120.500 -0.248 0.000 2.698 77 R HA 0.503 4.840 4.340 -0.006 0.000 0.275 77 R C -0.821 175.257 176.300 -0.370 0.000 1.001 77 R CA -0.974 54.921 56.100 -0.342 0.000 0.896 77 R CB 1.744 31.804 30.300 -0.400 0.000 1.218 77 R HN 0.338 nan 8.270 nan 0.000 0.462 78 V N -1.090 118.653 119.914 -0.284 0.000 2.547 78 V HA 0.703 4.819 4.120 -0.006 0.000 0.299 78 V C -0.093 175.863 176.094 -0.230 0.000 1.040 78 V CA -0.782 61.366 62.300 -0.252 0.000 0.913 78 V CB 1.938 33.689 31.823 -0.120 0.000 0.992 78 V HN 0.355 nan 8.190 nan 0.000 0.449 79 V N 6.315 126.010 119.914 -0.364 0.000 2.409 79 V HA 0.656 4.772 4.120 -0.006 0.000 0.291 79 V C -0.279 175.631 176.094 -0.308 0.000 1.020 79 V CA -0.256 61.749 62.300 -0.492 0.000 0.848 79 V CB 0.848 32.155 31.823 -0.860 0.000 0.990 79 V HN 0.970 nan 8.190 nan 0.000 0.430 80 F N 3.242 123.098 119.950 -0.156 0.000 2.611 80 F HA 0.877 5.404 4.527 0.001 0.000 0.324 80 F C -0.218 175.632 175.800 0.083 0.000 1.061 80 F CA -1.098 56.856 58.000 -0.077 0.000 0.954 80 F CB 1.353 40.315 39.000 -0.064 0.000 1.301 80 F HN 0.477 nan 8.300 nan 0.000 0.482 81 N N -0.252 118.623 118.700 0.292 0.000 2.725 81 N HA 0.247 4.983 4.740 -0.006 0.000 0.312 81 N C 0.452 176.181 175.510 0.365 0.000 1.295 81 N CA -0.469 52.722 53.050 0.235 0.000 0.914 81 N CB 0.327 38.889 38.487 0.124 0.000 1.177 81 N HN 0.756 nan 8.380 nan 0.000 0.601 82 E N -0.829 119.543 120.200 0.287 0.000 2.209 82 E HA -0.072 4.274 4.350 -0.006 0.000 0.196 82 E C 0.142 176.921 176.600 0.298 0.000 0.993 82 E CA 1.258 57.865 56.400 0.346 0.000 0.819 82 E CB -0.256 29.597 29.700 0.254 0.000 0.745 82 E HN 0.514 nan 8.360 nan 0.000 0.477 83 N N 0.758 119.536 118.700 0.131 0.000 2.314 83 N HA -0.019 4.717 4.740 -0.006 0.000 0.200 83 N C -0.205 175.178 175.510 -0.213 0.000 1.135 83 N CA 0.292 53.343 53.050 0.002 0.000 0.835 83 N CB 0.136 38.626 38.487 0.004 0.000 0.989 83 N HN 0.110 nan 8.380 nan 0.000 0.478 84 N N 1.053 119.542 118.700 -0.352 0.000 2.735 84 N HA -0.213 4.523 4.740 -0.006 0.000 0.248 84 N C -1.066 174.275 175.510 -0.282 0.000 1.083 84 N CA 0.602 53.258 53.050 -0.657 0.000 0.703 84 N CB -1.244 36.451 38.487 -1.321 0.000 1.005 84 N HN 0.446 nan 8.380 nan 0.000 0.550 85 Q N 0.012 119.758 119.800 -0.091 0.000 2.230 85 Q HA 0.424 4.760 4.340 -0.006 0.000 0.253 85 Q C -0.126 175.865 176.000 -0.015 0.000 0.919 85 Q CA -1.006 54.766 55.803 -0.052 0.000 0.908 85 Q CB 1.522 30.253 28.738 -0.012 0.000 1.245 85 Q HN 0.326 nan 8.270 nan 0.000 0.437 86 L N 1.869 123.063 121.223 -0.048 0.000 2.361 86 L HA 0.243 4.580 4.340 -0.006 0.000 0.278 86 L C 0.302 177.094 176.870 -0.131 0.000 1.113 86 L CA 0.665 55.458 54.840 -0.077 0.000 0.849 86 L CB 0.668 42.677 42.059 -0.085 0.000 1.155 86 L HN 0.833 nan 8.230 nan 0.000 0.452 87 A N 3.795 126.441 122.820 -0.289 0.000 1.901 87 A HA 0.667 4.984 4.320 -0.006 0.000 0.210 87 A C 0.944 178.208 177.584 -0.534 0.000 1.208 87 A CA 0.874 52.576 52.037 -0.560 0.000 0.644 87 A CB -0.501 17.766 19.000 -1.223 0.000 0.863 87 A HN 0.990 nan 8.150 nan 0.000 0.454 88 G N -2.604 105.869 108.800 -0.544 0.000 2.349 88 G HA2 0.459 4.416 3.960 -0.006 0.000 0.294 88 G HA3 0.459 4.416 3.960 -0.006 0.000 0.294 88 G C -1.885 172.771 174.900 -0.405 0.000 1.380 88 G CA 0.016 44.926 45.100 -0.317 0.000 0.811 88 G HN 0.555 nan 8.290 nan 0.000 0.519 89 V N 1.251 120.953 119.914 -0.353 0.000 2.444 89 V HA 0.683 4.799 4.120 -0.006 0.000 0.294 89 V C 0.285 176.198 176.094 -0.302 0.000 1.022 89 V CA -0.543 61.513 62.300 -0.406 0.000 0.850 89 V CB 0.878 32.362 31.823 -0.565 0.000 0.992 89 V HN 0.901 nan 8.190 nan 0.000 0.426 90 I N 1.400 121.760 120.570 -0.350 0.000 3.108 90 I HA 0.969 5.136 4.170 -0.006 0.000 0.312 90 I C -0.479 175.589 176.117 -0.081 0.000 1.095 90 I CA -0.551 60.581 61.300 -0.281 0.000 1.000 90 I CB 2.681 40.373 38.000 -0.513 0.000 1.229 90 I HN 0.556 nan 8.210 nan 0.000 0.454 91 T N -0.548 114.088 114.554 0.137 0.000 2.889 91 T HA 0.378 4.725 4.350 -0.006 0.000 0.315 91 T C 0.045 174.858 174.700 0.189 0.000 1.291 91 T CA -0.386 61.820 62.100 0.178 0.000 1.028 91 T CB 1.238 70.174 68.868 0.113 0.000 1.235 91 T HN 0.730 nan 8.240 nan 0.000 0.491 92 H N 1.579 120.713 119.070 0.107 0.000 2.535 92 H HA 0.161 4.711 4.556 -0.011 0.000 0.273 92 H C 0.785 176.108 175.328 -0.007 0.000 0.983 92 H CA 0.623 56.614 56.048 -0.094 0.000 1.238 92 H CB 0.071 29.727 29.762 -0.177 0.000 1.412 92 H HN 0.472 nan 8.280 nan 0.000 0.562 93 T N 0.452 115.092 114.554 0.144 0.000 2.829 93 T HA 0.252 4.599 4.350 -0.006 0.000 0.293 93 T C 1.193 175.946 174.700 0.088 0.000 0.970 93 T CA 0.876 63.035 62.100 0.098 0.000 1.168 93 T CB 0.400 69.319 68.868 0.085 0.000 0.911 93 T HN 0.622 nan 8.240 nan 0.000 0.535 94 G N 2.068 110.909 108.800 0.069 0.000 2.159 94 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.256 94 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.256 94 G C 0.098 175.042 174.900 0.073 0.000 0.977 94 G CA -0.124 45.014 45.100 0.064 0.000 0.652 94 G HN 1.172 nan 8.290 nan 0.000 0.531 95 A N -0.057 122.811 122.820 0.080 0.000 2.365 95 A HA 0.886 5.202 4.320 -0.006 0.000 0.318 95 A C 0.409 178.022 177.584 0.048 0.000 1.091 95 A CA 0.568 52.655 52.037 0.083 0.000 0.763 95 A CB 1.235 20.311 19.000 0.127 0.000 1.248 95 A HN 1.733 nan 8.150 nan 0.000 0.442 96 S N 1.355 117.076 115.700 0.035 0.000 2.564 96 S HA 0.572 5.039 4.470 -0.006 0.000 0.278 96 S C 1.071 175.665 174.600 -0.010 0.000 1.333 96 S CA 0.108 58.313 58.200 0.010 0.000 1.048 96 S CB 0.637 63.843 63.200 0.009 0.000 0.900 96 S HN 2.602 nan 8.310 nan 0.000 0.505 97 G N 2.737 111.516 108.800 -0.036 0.000 2.611 97 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.301 97 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.301 97 G C 0.324 175.143 174.900 -0.135 0.000 1.233 97 G CA 0.639 45.698 45.100 -0.068 0.000 0.993 97 G HN 0.882 nan 8.290 nan 0.000 0.553 98 N N 1.654 120.274 118.700 -0.132 0.000 2.295 98 N HA 0.175 4.912 4.740 -0.006 0.000 0.221 98 N C 0.527 175.996 175.510 -0.068 0.000 1.129 98 N CA 0.137 53.041 53.050 -0.243 0.000 0.836 98 N CB -0.178 38.220 38.487 -0.147 0.000 1.040 98 N HN 0.442 nan 8.380 nan 0.000 0.494 99 N N -0.263 118.440 118.700 0.004 0.000 2.317 99 N HA 0.214 4.950 4.740 -0.006 0.000 0.245 99 N C -0.757 174.761 175.510 0.014 0.000 1.294 99 N CA 0.437 53.541 53.050 0.089 0.000 0.924 99 N CB 0.378 38.928 38.487 0.106 0.000 1.186 99 N HN -0.017 nan 8.380 nan 0.000 0.495 100 F N -1.033 119.092 119.950 0.291 0.000 2.603 100 F HA 0.543 5.061 4.527 -0.015 0.000 0.317 100 F C 0.056 176.078 175.800 0.370 0.000 1.066 100 F CA -0.874 57.285 58.000 0.265 0.000 0.941 100 F CB 1.480 40.663 39.000 0.305 0.000 1.291 100 F HN 0.129 nan 8.300 nan 0.000 0.472 101 V N -1.815 118.399 119.914 0.500 0.000 3.078 101 V HA 0.607 4.724 4.120 -0.006 0.000 0.311 101 V C -0.735 175.437 176.094 0.129 0.000 1.138 101 V CA -1.069 61.465 62.300 0.390 0.000 1.007 101 V CB 1.778 33.737 31.823 0.227 0.000 1.045 101 V HN 0.757 nan 8.190 nan 0.000 0.432 102 E N 0.597 120.760 120.200 -0.062 0.000 2.366 102 E HA 0.361 4.707 4.350 -0.006 0.000 0.266 102 E C -0.734 175.838 176.600 -0.047 0.000 1.051 102 E CA -0.434 55.822 56.400 -0.240 0.000 0.884 102 E CB 1.409 30.923 29.700 -0.310 0.000 1.006 102 E HN 0.850 nan 8.360 nan 0.000 0.417 103 c N 2.313 120.901 118.600 -0.020 0.000 2.539 103 c HA 0.243 4.810 4.570 -0.006 0.000 0.392 103 c C 1.138 175.286 174.090 0.098 0.000 1.269 103 c CA -0.582 55.794 56.329 0.079 0.000 2.250 103 c CB -0.083 42.512 42.510 0.143 0.000 2.584 103 c HN 0.737 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 104 T CA 0.000 62.120 62.100 0.033 0.000 1.349 104 T CB 0.000 68.880 68.868 0.020 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658