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 1bvi_1_D 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 c N 2.323 120.912 118.600 -0.019 0.000 2.307 2 c HA 0.154 4.724 4.570 -0.000 0.000 0.386 2 c C 0.611 174.672 174.090 -0.047 0.000 0.691 2 c CA -0.184 56.135 56.329 -0.017 0.000 0.872 2 c CB -1.048 41.446 42.510 -0.027 0.000 1.266 2 c HN 0.856 nan 8.230 nan 0.000 0.694 3 D N 0.706 121.074 120.400 -0.052 0.000 2.144 3 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 3 D C -0.005 176.005 176.300 -0.482 0.000 0.978 3 D CA 1.753 55.602 54.000 -0.251 0.000 0.833 3 D CB 0.241 40.915 40.800 -0.211 0.000 0.961 3 D HN 0.655 nan 8.370 nan 0.000 0.470 4 Y N -0.739 119.600 120.300 0.065 0.000 2.457 4 Y HA 0.320 4.870 4.550 -0.000 0.000 0.343 4 Y C -0.226 175.722 175.900 0.081 0.000 0.994 4 Y CA -0.786 57.363 58.100 0.082 0.000 1.031 4 Y CB 2.345 40.877 38.460 0.119 0.000 1.246 4 Y HN -0.427 nan 8.280 nan 0.000 0.449 5 T N 2.620 117.285 114.554 0.185 0.000 2.833 5 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 5 T C -1.037 173.728 174.700 0.108 0.000 1.015 5 T CA -0.471 61.682 62.100 0.087 0.000 0.963 5 T CB 0.047 68.933 68.868 0.030 0.000 0.955 5 T HN 0.655 nan 8.240 nan 0.000 0.449 6 c N 4.067 122.730 118.600 0.105 0.000 2.206 6 c HA 0.753 5.323 4.570 -0.000 0.000 0.324 6 c C 1.725 175.853 174.090 0.063 0.000 1.120 6 c CA -0.085 56.317 56.329 0.121 0.000 1.546 6 c CB -0.956 41.684 42.510 0.217 0.000 2.023 6 c HN 1.271 nan 8.230 nan 0.000 0.448 7 G N 4.132 112.965 108.800 0.055 0.000 2.675 7 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.312 7 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.312 7 G C 1.139 176.044 174.900 0.008 0.000 1.186 7 G CA 0.953 46.075 45.100 0.036 0.000 0.965 7 G HN 1.187 nan 8.290 nan 0.000 0.548 8 S N 0.544 116.237 115.700 -0.011 0.000 2.523 8 S HA 0.287 4.756 4.470 -0.000 0.000 0.217 8 S C 0.513 175.062 174.600 -0.086 0.000 0.996 8 S CA 0.507 58.686 58.200 -0.035 0.000 0.921 8 S CB 0.272 63.458 63.200 -0.024 0.000 0.829 8 S HN 0.617 nan 8.310 nan 0.000 0.495 9 N N 2.116 120.740 118.700 -0.127 0.000 2.458 9 N HA 0.245 4.985 4.740 -0.000 0.000 0.270 9 N C -0.960 174.284 175.510 -0.443 0.000 1.102 9 N CA -0.221 52.642 53.050 -0.312 0.000 0.967 9 N CB 1.215 39.481 38.487 -0.368 0.000 1.078 9 N HN 0.352 nan 8.380 nan 0.000 0.471 10 c N 5.056 123.394 118.600 -0.436 0.000 2.265 10 c HA 0.504 5.074 4.570 -0.000 0.000 0.332 10 c C -1.021 172.847 174.090 -0.371 0.000 1.248 10 c CA -0.582 55.570 56.329 -0.295 0.000 1.727 10 c CB -1.744 40.683 42.510 -0.139 0.000 2.348 10 c HN 0.541 nan 8.230 nan 0.000 0.519 11 Y N 4.178 124.527 120.300 0.083 0.000 2.364 11 Y HA 0.496 5.045 4.550 -0.000 0.000 0.340 11 Y C 0.833 176.820 175.900 0.144 0.000 0.975 11 Y CA -0.431 57.731 58.100 0.104 0.000 1.089 11 Y CB 1.743 40.267 38.460 0.107 0.000 1.192 11 Y HN 0.788 nan 8.280 nan 0.000 0.454 12 S N 0.005 115.867 115.700 0.271 0.000 2.669 12 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 12 S C 0.967 175.704 174.600 0.228 0.000 1.225 12 S CA -0.424 57.887 58.200 0.184 0.000 0.991 12 S CB 1.360 64.627 63.200 0.112 0.000 0.987 12 S HN 0.602 nan 8.310 nan 0.000 0.552 13 S N 1.036 116.843 115.700 0.178 0.000 2.419 13 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 13 S C 2.028 176.690 174.600 0.104 0.000 1.016 13 S CA 1.355 59.668 58.200 0.188 0.000 0.974 13 S CB -0.611 62.662 63.200 0.121 0.000 0.786 13 S HN 0.722 nan 8.310 nan 0.000 0.492 14 S N 1.665 117.412 115.700 0.079 0.000 2.368 14 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 14 S C 1.505 176.132 174.600 0.045 0.000 1.029 14 S CA 1.005 59.234 58.200 0.048 0.000 0.988 14 S CB -0.396 62.831 63.200 0.044 0.000 0.838 14 S HN 0.470 nan 8.310 nan 0.000 0.462 15 D N 1.375 121.821 120.400 0.077 0.000 2.104 15 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 15 D C 2.077 178.365 176.300 -0.020 0.000 0.994 15 D CA 0.882 54.923 54.000 0.068 0.000 0.830 15 D CB -0.593 40.314 40.800 0.178 0.000 0.959 15 D HN 0.197 nan 8.370 nan 0.000 0.452 16 V N 0.534 120.419 119.914 -0.047 0.000 2.358 16 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 16 V C 2.586 178.621 176.094 -0.098 0.000 1.047 16 V CA 1.764 63.974 62.300 -0.151 0.000 1.035 16 V CB -0.514 31.166 31.823 -0.239 0.000 0.658 16 V HN 0.178 nan 8.190 nan 0.000 0.452 17 S N -0.592 115.077 115.700 -0.052 0.000 2.382 17 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 17 S C 2.072 176.635 174.600 -0.062 0.000 1.027 17 S CA 2.211 60.374 58.200 -0.060 0.000 0.991 17 S CB -0.317 62.862 63.200 -0.035 0.000 0.823 17 S HN 0.706 nan 8.310 nan 0.000 0.469 18 T N 1.686 116.223 114.554 -0.029 0.000 2.821 18 T HA 0.103 4.452 4.350 -0.000 0.000 0.267 18 T C 2.034 176.739 174.700 0.010 0.000 1.046 18 T CA 1.131 63.224 62.100 -0.012 0.000 1.139 18 T CB -0.495 68.383 68.868 0.016 0.000 0.871 18 T HN 0.484 nan 8.240 nan 0.000 0.454 19 A N 1.221 124.060 122.820 0.031 0.000 1.898 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 19 A C 2.280 179.918 177.584 0.090 0.000 1.181 19 A CA 1.622 53.754 52.037 0.158 0.000 0.620 19 A CB -0.680 18.378 19.000 0.095 0.000 0.819 19 A HN 0.525 nan 8.150 nan 0.000 0.442 20 Q N -0.437 119.327 119.800 -0.061 0.000 2.050 20 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 20 Q C 2.212 177.959 176.000 -0.423 0.000 0.980 20 Q CA 1.628 57.282 55.803 -0.248 0.000 0.840 20 Q CB -0.354 28.254 28.738 -0.216 0.000 0.898 20 Q HN 0.584 nan 8.270 nan 0.000 0.424 21 A N 0.837 123.498 122.820 -0.265 0.000 1.908 21 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 21 A C 2.276 179.704 177.584 -0.260 0.000 1.181 21 A CA 1.897 53.794 52.037 -0.234 0.000 0.627 21 A CB -1.007 17.909 19.000 -0.141 0.000 0.818 21 A HN 0.574 nan 8.150 nan 0.000 0.445 22 A N -0.695 121.976 122.820 -0.248 0.000 1.898 22 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 22 A C 2.406 179.574 177.584 -0.692 0.000 1.181 22 A CA 1.877 53.746 52.037 -0.279 0.000 0.620 22 A CB -1.307 17.678 19.000 -0.025 0.000 0.819 22 A HN 0.727 nan 8.150 nan 0.000 0.442 23 G N -2.011 106.076 108.800 -1.188 0.000 2.408 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G C 1.549 175.960 174.900 -0.816 0.000 1.150 23 G CA 1.173 45.256 45.100 -1.694 0.000 0.776 23 G HN 0.556 nan 8.290 nan 0.000 0.542 24 Y N 1.526 121.219 120.300 -1.011 0.000 2.200 24 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 24 Y C 2.743 178.422 175.900 -0.368 0.000 1.137 24 Y CA 2.014 59.648 58.100 -0.776 0.000 1.163 24 Y CB -0.064 37.901 38.460 -0.826 0.000 0.988 24 Y HN 0.161 nan 8.280 nan 0.000 0.518 25 K N 0.663 120.872 120.400 -0.318 0.000 2.063 25 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 25 K C 1.923 178.348 176.600 -0.292 0.000 1.048 25 K CA 1.950 58.083 56.287 -0.257 0.000 0.928 25 K CB -0.752 31.645 32.500 -0.173 0.000 0.713 25 K HN 0.491 nan 8.250 nan 0.000 0.442 26 L N -0.420 120.618 121.223 -0.309 0.000 2.093 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 26 L C 2.501 179.255 176.870 -0.193 0.000 1.085 26 L CA 1.647 56.358 54.840 -0.214 0.000 0.755 26 L CB -0.571 41.368 42.059 -0.200 0.000 0.904 26 L HN 0.422 nan 8.230 nan 0.000 0.435 27 H N 0.110 118.984 119.070 -0.328 0.000 2.353 27 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 27 H C 2.158 177.257 175.328 -0.382 0.000 1.090 27 H CA 2.012 57.855 56.048 -0.340 0.000 1.327 27 H CB 0.089 29.567 29.762 -0.473 0.000 1.383 27 H HN 0.282 nan 8.280 nan 0.000 0.508 28 E N -0.396 119.393 120.200 -0.684 0.000 2.085 28 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 28 E C 0.938 177.308 176.600 -0.384 0.000 0.994 28 E CA 1.504 57.547 56.400 -0.595 0.000 0.801 28 E CB 0.040 29.449 29.700 -0.485 0.000 0.743 28 E HN 0.599 nan 8.360 nan 0.000 0.453 29 D N -1.371 118.857 120.400 -0.287 0.000 2.340 29 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 29 D C 1.027 177.231 176.300 -0.159 0.000 1.039 29 D CA 0.891 54.781 54.000 -0.183 0.000 0.866 29 D CB 0.513 41.235 40.800 -0.130 0.000 0.913 29 D HN 0.374 nan 8.370 nan 0.000 0.523 30 G N 1.148 109.824 108.800 -0.207 0.000 2.155 30 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 30 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 30 G C 0.025 174.897 174.900 -0.047 0.000 0.983 30 G CA 0.097 45.118 45.100 -0.132 0.000 0.676 30 G HN 0.382 nan 8.290 nan 0.000 0.528 31 E N 0.471 120.647 120.200 -0.040 0.000 2.242 31 E HA 0.617 4.966 4.350 -0.000 0.000 0.275 31 E C 0.446 177.094 176.600 0.080 0.000 1.002 31 E CA 0.082 56.491 56.400 0.015 0.000 0.841 31 E CB 1.272 30.973 29.700 0.002 0.000 1.109 31 E HN 0.413 nan 8.360 nan 0.000 0.394 32 T N -1.827 112.801 114.554 0.124 0.000 2.906 32 T HA 0.681 5.031 4.350 -0.000 0.000 0.295 32 T C -0.394 174.441 174.700 0.224 0.000 1.075 32 T CA -0.930 61.299 62.100 0.216 0.000 1.005 32 T CB 1.294 70.282 68.868 0.199 0.000 1.136 32 T HN 0.328 nan 8.240 nan 0.000 0.498 33 V N -2.130 117.986 119.914 0.336 0.000 3.078 33 V HA 1.015 5.135 4.120 -0.000 0.000 0.311 33 V C 0.398 176.697 176.094 0.342 0.000 1.138 33 V CA -0.144 62.321 62.300 0.275 0.000 1.007 33 V CB 0.764 32.730 31.823 0.238 0.000 1.045 33 V HN 2.184 nan 8.190 nan 0.000 0.432 34 G N 2.017 110.954 108.800 0.229 0.000 2.758 34 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 34 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 34 G C 0.593 175.606 174.900 0.188 0.000 1.389 34 G CA 0.440 45.710 45.100 0.283 0.000 0.845 34 G HN 2.398 nan 8.290 nan 0.000 0.572 35 S N -0.478 115.319 115.700 0.162 0.000 2.423 35 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 35 S C 1.521 176.141 174.600 0.033 0.000 1.014 35 S CA 1.839 60.092 58.200 0.089 0.000 0.965 35 S CB -0.115 63.136 63.200 0.085 0.000 0.785 35 S HN 0.716 nan 8.310 nan 0.000 0.495 36 N N 1.177 119.875 118.700 -0.003 0.000 2.322 36 N HA 0.271 5.011 4.740 -0.000 0.000 0.194 36 N C -0.580 174.727 175.510 -0.337 0.000 1.126 36 N CA 0.358 53.279 53.050 -0.214 0.000 0.845 36 N CB 0.246 38.537 38.487 -0.326 0.000 0.976 36 N HN 0.207 nan 8.380 nan 0.000 0.475 37 S N 0.600 116.236 115.700 -0.107 0.000 3.527 37 S HA -0.220 4.250 4.470 -0.000 0.000 0.409 37 S C -0.872 173.789 174.600 0.102 0.000 0.900 37 S CA 0.338 58.552 58.200 0.024 0.000 1.320 37 S CB -1.546 61.662 63.200 0.014 0.000 0.915 37 S HN 0.347 nan 8.310 nan 0.000 0.575 38 Y N 1.675 122.222 120.300 0.411 0.000 2.334 38 Y HA 0.517 5.067 4.550 -0.000 0.000 0.328 38 Y C -1.566 174.709 175.900 0.626 0.000 1.130 38 Y CA -2.168 56.232 58.100 0.499 0.000 1.163 38 Y CB 0.761 39.441 38.460 0.367 0.000 1.207 38 Y HN 0.157 nan 8.280 nan 0.000 0.471 39 P HA 0.211 nan 4.420 nan 0.000 0.281 39 P C -1.266 176.322 177.300 0.480 0.000 1.249 39 P CA -0.121 63.380 63.100 0.669 0.000 0.810 39 P CB 1.581 33.593 31.700 0.520 0.000 1.008 40 H N -1.546 117.759 119.070 0.391 0.000 2.949 40 H HA 0.532 5.088 4.556 -0.000 0.000 0.356 40 H C -0.546 174.913 175.328 0.218 0.000 1.212 40 H CA -1.209 55.001 56.048 0.269 0.000 1.136 40 H CB 0.748 30.590 29.762 0.134 0.000 1.869 40 H HN 0.097 nan 8.280 nan 0.000 0.556 41 K N 0.811 121.404 120.400 0.322 0.000 2.451 41 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 41 K C -1.254 175.411 176.600 0.108 0.000 1.020 41 K CA 0.095 56.391 56.287 0.015 0.000 1.008 41 K CB 0.180 32.645 32.500 -0.057 0.000 0.917 41 K HN 0.545 nan 8.250 nan 0.000 0.478 42 Y N 3.879 124.076 120.300 -0.171 0.000 2.369 42 Y HA 0.157 4.707 4.550 -0.000 0.000 0.337 42 Y C 0.383 176.217 175.900 -0.109 0.000 0.961 42 Y CA -0.600 57.427 58.100 -0.121 0.000 1.186 42 Y CB 0.489 38.857 38.460 -0.155 0.000 1.139 42 Y HN 0.592 nan 8.280 nan 0.000 0.494 43 N N 3.896 122.220 118.700 -0.627 0.000 2.521 43 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 43 N C 0.033 175.214 175.510 -0.547 0.000 1.146 43 N CA 0.643 53.337 53.050 -0.594 0.000 0.893 43 N CB -0.250 37.747 38.487 -0.817 0.000 0.975 43 N HN 0.737 nan 8.380 nan 0.000 0.451 44 N N -0.084 118.129 118.700 -0.812 0.000 2.756 44 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 44 N C -0.163 175.202 175.510 -0.242 0.000 1.062 44 N CA 0.147 52.975 53.050 -0.371 0.000 0.696 44 N CB -1.577 36.980 38.487 0.116 0.000 0.946 44 N HN 0.191 nan 8.380 nan 0.000 0.548 45 Y N -0.065 120.076 120.300 -0.265 0.000 2.403 45 Y HA -0.053 4.496 4.550 -0.000 0.000 0.291 45 Y C 1.981 177.775 175.900 -0.176 0.000 1.143 45 Y CA 1.184 59.191 58.100 -0.154 0.000 1.257 45 Y CB -0.037 38.366 38.460 -0.094 0.000 0.984 45 Y HN 0.292 nan 8.280 nan 0.000 0.550 46 E N -0.778 119.347 120.200 -0.124 0.000 2.358 46 E HA 0.112 4.461 4.350 -0.000 0.000 0.195 46 E C 1.787 178.072 176.600 -0.524 0.000 1.010 46 E CA 0.740 56.902 56.400 -0.396 0.000 0.856 46 E CB -0.370 28.839 29.700 -0.819 0.000 0.795 46 E HN 0.368 nan 8.360 nan 0.000 0.504 47 G N 0.691 109.270 108.800 -0.369 0.000 2.246 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 47 G C -0.309 174.389 174.900 -0.336 0.000 1.055 47 G CA -0.179 44.761 45.100 -0.265 0.000 0.851 47 G HN 0.132 nan 8.290 nan 0.000 0.500 48 F N 0.592 120.328 119.950 -0.357 0.000 2.529 48 F HA 0.274 4.801 4.527 -0.000 0.000 0.365 48 F C 0.944 176.362 175.800 -0.636 0.000 1.102 48 F CA -0.621 57.005 58.000 -0.623 0.000 1.271 48 F CB 0.617 38.889 39.000 -1.213 0.000 1.120 48 F HN 0.012 nan 8.300 nan 0.000 0.579 49 D N 4.062 124.359 120.400 -0.172 0.000 2.713 49 D HA 0.092 4.732 4.640 -0.000 0.000 0.229 49 D C -0.173 176.121 176.300 -0.011 0.000 1.136 49 D CA -0.056 53.900 54.000 -0.072 0.000 1.010 49 D CB -0.682 40.116 40.800 -0.003 0.000 1.084 49 D HN 0.035 nan 8.370 nan 0.000 0.495 50 F N 0.525 120.508 119.950 0.055 0.000 2.553 50 F HA -0.026 4.500 4.527 -0.000 0.000 0.356 50 F C 2.038 177.872 175.800 0.055 0.000 1.142 50 F CA -0.211 57.785 58.000 -0.007 0.000 1.322 50 F CB 0.511 39.420 39.000 -0.151 0.000 1.126 50 F HN 0.022 nan 8.300 nan 0.000 0.599 51 S N 0.225 116.080 115.700 0.258 0.000 2.496 51 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 51 S C 0.398 175.091 174.600 0.154 0.000 0.996 51 S CA 0.248 58.545 58.200 0.161 0.000 0.927 51 S CB -0.182 63.083 63.200 0.108 0.000 0.774 51 S HN 0.424 nan 8.310 nan 0.000 0.524 52 V N 0.512 120.539 119.914 0.188 0.000 2.850 52 V HA 0.769 4.888 4.120 -0.000 0.000 0.315 52 V C 0.126 176.384 176.094 0.273 0.000 1.064 52 V CA -1.259 61.145 62.300 0.173 0.000 0.979 52 V CB 1.562 33.455 31.823 0.116 0.000 1.039 52 V HN 0.225 nan 8.190 nan 0.000 0.452 53 S N 2.344 118.135 115.700 0.153 0.000 2.592 53 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 53 S C 0.435 174.928 174.600 -0.178 0.000 1.326 53 S CA 0.054 58.291 58.200 0.062 0.000 1.024 53 S CB 0.862 64.070 63.200 0.014 0.000 0.921 53 S HN 1.813 nan 8.310 nan 0.000 0.527 54 S N 1.468 116.879 115.700 -0.482 0.000 2.634 54 S HA 0.496 4.966 4.470 -0.000 0.000 0.261 54 S C -2.348 171.990 174.600 -0.436 0.000 1.271 54 S CA -1.100 56.507 58.200 -0.988 0.000 0.985 54 S CB -0.680 62.035 63.200 -0.809 0.000 0.968 54 S HN 0.795 nan 8.310 nan 0.000 0.568 55 P HA 0.275 nan 4.420 nan 0.000 0.274 55 P C -1.366 175.493 177.300 -0.735 0.000 1.231 55 P CA -0.213 62.534 63.100 -0.587 0.000 0.790 55 P CB 0.126 31.567 31.700 -0.433 0.000 0.951 56 Y N 0.553 120.591 120.300 -0.436 0.000 2.457 56 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 56 Y C 0.130 175.565 175.900 -0.774 0.000 1.119 56 Y CA -0.312 57.523 58.100 -0.441 0.000 1.143 56 Y CB 1.248 39.607 38.460 -0.167 0.000 1.230 56 Y HN 0.287 nan 8.280 nan 0.000 0.469 57 Y N -0.355 119.712 120.300 -0.389 0.000 2.477 57 Y HA 0.408 4.958 4.550 -0.000 0.000 0.347 57 Y C -0.477 175.011 175.900 -0.688 0.000 0.981 57 Y CA -1.504 56.254 58.100 -0.569 0.000 1.033 57 Y CB 1.960 39.876 38.460 -0.907 0.000 1.245 57 Y HN 0.560 nan 8.280 nan 0.000 0.455 58 E N 2.774 122.810 120.200 -0.272 0.000 2.202 58 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 58 E C -1.502 175.110 176.600 0.020 0.000 0.951 58 E CA -0.864 55.377 56.400 -0.266 0.000 0.813 58 E CB 2.804 32.325 29.700 -0.299 0.000 1.151 58 E HN 0.708 nan 8.360 nan 0.000 0.398 59 W N 3.363 124.516 121.300 -0.246 0.000 3.259 59 W HA 0.327 4.987 4.660 -0.000 0.000 0.331 59 W C -3.161 173.125 176.519 -0.389 0.000 1.144 59 W CA -2.303 54.922 57.345 -0.200 0.000 1.227 59 W CB 2.022 31.574 29.460 0.153 0.000 1.371 59 W HN 0.424 nan 8.180 nan 0.000 0.491 60 P HA 0.179 nan 4.420 nan 0.000 0.271 60 P C -0.630 176.187 177.300 -0.804 0.000 1.216 60 P CA 0.377 62.814 63.100 -1.105 0.000 0.776 60 P CB 1.109 31.872 31.700 -1.562 0.000 0.881 61 I N 3.460 123.740 120.570 -0.483 0.000 2.436 61 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 61 I C -1.177 174.811 176.117 -0.216 0.000 1.010 61 I CA -1.010 60.076 61.300 -0.357 0.000 1.098 61 I CB 0.789 38.472 38.000 -0.528 0.000 1.266 61 I HN 0.095 nan 8.210 nan 0.000 0.434 62 L N 6.659 127.841 121.223 -0.069 0.000 2.307 62 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 62 L C 1.481 178.487 176.870 0.227 0.000 1.051 62 L CA -0.462 54.419 54.840 0.068 0.000 0.804 62 L CB 1.806 43.905 42.059 0.066 0.000 1.197 62 L HN 0.760 nan 8.230 nan 0.000 0.431 63 S N -0.454 115.390 115.700 0.239 0.000 2.447 63 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 63 S C 1.719 176.385 174.600 0.110 0.000 1.006 63 S CA 0.922 59.234 58.200 0.187 0.000 0.957 63 S CB -0.294 62.936 63.200 0.050 0.000 0.773 63 S HN 0.808 nan 8.310 nan 0.000 0.507 64 S N 0.609 116.367 115.700 0.097 0.000 2.481 64 S HA 0.361 4.831 4.470 -0.000 0.000 0.231 64 S C 1.775 176.421 174.600 0.076 0.000 0.996 64 S CA 0.651 58.892 58.200 0.068 0.000 0.942 64 S CB -0.778 62.456 63.200 0.056 0.000 0.768 64 S HN 1.442 nan 8.310 nan 0.000 0.520 65 G N 0.761 109.626 108.800 0.109 0.000 2.195 65 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 65 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 65 G C -0.354 174.594 174.900 0.081 0.000 0.984 65 G CA 0.102 45.263 45.100 0.102 0.000 0.633 65 G HN 0.548 nan 8.290 nan 0.000 0.525 66 D N 0.208 120.653 120.400 0.074 0.000 2.329 66 D HA 0.479 5.119 4.640 -0.000 0.000 0.246 66 D C 0.697 177.048 176.300 0.085 0.000 1.111 66 D CA -0.225 53.816 54.000 0.067 0.000 0.941 66 D CB 1.903 42.735 40.800 0.053 0.000 1.169 66 D HN 0.090 nan 8.370 nan 0.000 0.441 67 V N 2.141 122.114 119.914 0.098 0.000 2.530 67 V HA -0.052 4.068 4.120 -0.000 0.000 0.282 67 V C 0.062 176.253 176.094 0.161 0.000 1.048 67 V CA -0.500 61.898 62.300 0.163 0.000 0.997 67 V CB 0.391 32.322 31.823 0.180 0.000 0.987 67 V HN 0.387 nan 8.190 nan 0.000 0.477 68 Y N 4.549 124.860 120.300 0.018 0.000 2.717 68 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 68 Y C 1.246 177.180 175.900 0.057 0.000 1.217 68 Y CA 0.656 58.669 58.100 -0.144 0.000 1.506 68 Y CB 0.931 38.988 38.460 -0.672 0.000 1.268 68 Y HN 0.716 nan 8.280 nan 0.000 0.561 69 S N 2.161 117.467 115.700 -0.657 0.000 3.009 69 S HA 0.436 4.905 4.470 -0.000 0.000 0.254 69 S C 0.814 175.122 174.600 -0.487 0.000 1.004 69 S CA -0.032 57.949 58.200 -0.364 0.000 1.119 69 S CB 0.194 63.314 63.200 -0.133 0.000 1.075 69 S HN 1.526 nan 8.310 nan 0.000 0.618 70 G N 0.152 108.307 108.800 -1.075 0.000 2.296 70 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.188 70 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.188 70 G C 0.621 175.396 174.900 -0.208 0.000 1.000 70 G CA -0.062 44.769 45.100 -0.448 0.000 0.672 70 G HN 0.955 nan 8.290 nan 0.000 0.483 71 G N 0.509 109.148 108.800 -0.268 0.000 2.624 71 G HA2 0.461 4.421 3.960 -0.000 0.000 0.217 71 G HA3 0.461 4.421 3.960 -0.000 0.000 0.217 71 G C 0.493 175.535 174.900 0.237 0.000 1.506 71 G CA 0.658 45.768 45.100 0.017 0.000 1.072 71 G HN 0.843 nan 8.290 nan 0.000 0.568 72 S N 2.124 117.938 115.700 0.190 0.000 2.498 72 S HA 0.211 4.681 4.470 -0.000 0.000 0.281 72 S C -0.935 173.808 174.600 0.237 0.000 1.265 72 S CA -0.576 57.738 58.200 0.189 0.000 1.071 72 S CB 1.614 64.880 63.200 0.110 0.000 0.894 72 S HN 0.474 nan 8.310 nan 0.000 0.491 73 P HA 0.082 nan 4.420 nan 0.000 0.229 73 P C 0.875 178.086 177.300 -0.148 0.000 1.160 73 P CA 0.775 63.756 63.100 -0.197 0.000 0.777 73 P CB -0.210 31.317 31.700 -0.287 0.000 0.814 74 G N 0.277 109.073 108.800 -0.006 0.000 2.698 74 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.233 74 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.233 74 G C 0.791 175.724 174.900 0.054 0.000 1.352 74 G CA -0.045 45.068 45.100 0.020 0.000 0.879 74 G HN 0.383 nan 8.290 nan 0.000 0.567 75 A N -0.915 121.957 122.820 0.085 0.000 2.169 75 A HA 0.436 4.755 4.320 -0.000 0.000 0.210 75 A C 0.716 178.368 177.584 0.115 0.000 1.168 75 A CA 1.539 53.674 52.037 0.162 0.000 0.813 75 A CB 0.077 19.172 19.000 0.158 0.000 0.861 75 A HN 0.654 nan 8.150 nan 0.000 0.481 76 D N 0.640 121.063 120.400 0.038 0.000 2.193 76 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 76 D C -0.072 176.118 176.300 -0.184 0.000 1.034 76 D CA -0.026 53.962 54.000 -0.021 0.000 0.902 76 D CB 0.980 41.813 40.800 0.054 0.000 1.182 76 D HN 0.064 nan 8.370 nan 0.000 0.436 77 R N 0.217 120.570 120.500 -0.244 0.000 2.740 77 R HA 0.518 4.858 4.340 -0.000 0.000 0.273 77 R C -0.858 175.218 176.300 -0.373 0.000 0.998 77 R CA -0.984 54.898 56.100 -0.363 0.000 0.900 77 R CB 1.766 31.798 30.300 -0.447 0.000 1.223 77 R HN 0.335 nan 8.270 nan 0.000 0.466 78 V N -1.078 118.661 119.914 -0.292 0.000 2.483 78 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 78 V C -0.070 175.884 176.094 -0.233 0.000 1.035 78 V CA -0.816 61.341 62.300 -0.240 0.000 0.896 78 V CB 1.914 33.689 31.823 -0.080 0.000 0.986 78 V HN 0.358 nan 8.190 nan 0.000 0.447 79 V N 6.260 125.952 119.914 -0.369 0.000 2.409 79 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 79 V C -0.297 175.604 176.094 -0.321 0.000 1.020 79 V CA -0.267 61.725 62.300 -0.514 0.000 0.848 79 V CB 0.927 32.229 31.823 -0.869 0.000 0.990 79 V HN 0.976 nan 8.190 nan 0.000 0.430 80 F N 3.015 122.870 119.950 -0.158 0.000 2.620 80 F HA 0.872 5.399 4.527 -0.000 0.000 0.320 80 F C -0.290 175.585 175.800 0.124 0.000 1.069 80 F CA -1.134 56.827 58.000 -0.066 0.000 0.953 80 F CB 1.378 40.352 39.000 -0.044 0.000 1.322 80 F HN 0.480 nan 8.300 nan 0.000 0.479 81 N N -0.673 118.230 118.700 0.338 0.000 2.671 81 N HA 0.229 4.969 4.740 -0.000 0.000 0.303 81 N C 0.186 175.966 175.510 0.451 0.000 1.277 81 N CA -0.579 52.660 53.050 0.315 0.000 0.933 81 N CB 0.484 39.066 38.487 0.158 0.000 1.190 81 N HN 0.879 nan 8.380 nan 0.000 0.600 82 E N -0.933 119.493 120.200 0.377 0.000 2.265 82 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 82 E C 0.164 176.959 176.600 0.325 0.000 0.996 82 E CA 0.736 57.363 56.400 0.379 0.000 0.832 82 E CB -0.262 29.617 29.700 0.298 0.000 0.756 82 E HN 0.582 nan 8.360 nan 0.000 0.491 83 N N 0.734 119.541 118.700 0.178 0.000 2.322 83 N HA -0.034 4.706 4.740 -0.000 0.000 0.194 83 N C -0.161 175.287 175.510 -0.103 0.000 1.126 83 N CA -0.121 52.962 53.050 0.056 0.000 0.845 83 N CB 0.288 38.795 38.487 0.033 0.000 0.976 83 N HN 0.026 nan 8.380 nan 0.000 0.475 84 N N 1.558 120.151 118.700 -0.179 0.000 2.758 84 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 84 N C -1.329 174.030 175.510 -0.252 0.000 1.076 84 N CA 0.771 53.490 53.050 -0.552 0.000 0.696 84 N CB -1.122 36.687 38.487 -1.129 0.000 0.979 84 N HN 0.447 nan 8.380 nan 0.000 0.550 85 Q N 0.074 119.836 119.800 -0.063 0.000 2.282 85 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 85 Q C -0.230 175.767 176.000 -0.006 0.000 0.964 85 Q CA -1.066 54.713 55.803 -0.040 0.000 0.880 85 Q CB 1.826 30.560 28.738 -0.006 0.000 1.286 85 Q HN 0.301 nan 8.270 nan 0.000 0.445 86 L N 1.797 122.993 121.223 -0.046 0.000 2.410 86 L HA 0.204 4.543 4.340 -0.000 0.000 0.273 86 L C 0.392 177.176 176.870 -0.143 0.000 1.144 86 L CA 0.699 55.492 54.840 -0.079 0.000 0.863 86 L CB 0.722 42.725 42.059 -0.094 0.000 1.140 86 L HN 0.872 nan 8.230 nan 0.000 0.463 87 A N 3.678 126.316 122.820 -0.304 0.000 1.956 87 A HA 0.660 4.980 4.320 -0.000 0.000 0.212 87 A C 0.909 178.166 177.584 -0.546 0.000 1.188 87 A CA 0.831 52.505 52.037 -0.604 0.000 0.675 87 A CB -0.392 17.841 19.000 -1.279 0.000 0.845 87 A HN 1.003 nan 8.150 nan 0.000 0.455 88 G N -2.488 106.021 108.800 -0.485 0.000 2.316 88 G HA2 0.444 4.404 3.960 -0.000 0.000 0.296 88 G HA3 0.444 4.404 3.960 -0.000 0.000 0.296 88 G C -1.800 172.857 174.900 -0.404 0.000 1.399 88 G CA -0.072 44.839 45.100 -0.314 0.000 0.833 88 G HN 0.535 nan 8.290 nan 0.000 0.565 89 V N 1.253 120.945 119.914 -0.371 0.000 2.448 89 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 89 V C 0.431 176.343 176.094 -0.305 0.000 1.025 89 V CA -0.519 61.543 62.300 -0.396 0.000 0.859 89 V CB 0.898 32.417 31.823 -0.506 0.000 0.988 89 V HN 0.908 nan 8.190 nan 0.000 0.431 90 I N 1.490 121.864 120.570 -0.328 0.000 3.108 90 I HA 0.969 5.139 4.170 -0.000 0.000 0.312 90 I C -0.490 175.599 176.117 -0.048 0.000 1.095 90 I CA -0.566 60.596 61.300 -0.230 0.000 1.000 90 I CB 2.676 40.442 38.000 -0.390 0.000 1.229 90 I HN 0.565 nan 8.210 nan 0.000 0.454 91 T N -0.806 113.848 114.554 0.167 0.000 2.889 91 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 91 T C -0.031 174.821 174.700 0.253 0.000 1.291 91 T CA -0.385 61.841 62.100 0.211 0.000 1.028 91 T CB 1.267 70.220 68.868 0.142 0.000 1.235 91 T HN 0.735 nan 8.240 nan 0.000 0.491 92 H N 1.561 120.730 119.070 0.166 0.000 2.535 92 H HA 0.176 4.732 4.556 -0.000 0.000 0.273 92 H C 0.773 176.109 175.328 0.013 0.000 0.983 92 H CA 0.661 56.681 56.048 -0.047 0.000 1.238 92 H CB 0.072 29.749 29.762 -0.141 0.000 1.412 92 H HN 0.494 nan 8.280 nan 0.000 0.562 93 T N 0.413 115.068 114.554 0.167 0.000 2.829 93 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 93 T C 1.236 175.995 174.700 0.097 0.000 0.970 93 T CA 0.892 63.058 62.100 0.109 0.000 1.168 93 T CB 0.459 69.383 68.868 0.093 0.000 0.911 93 T HN 0.619 nan 8.240 nan 0.000 0.535 94 G N 1.976 110.820 108.800 0.073 0.000 2.175 94 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.244 94 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.244 94 G C 0.123 175.065 174.900 0.070 0.000 0.982 94 G CA -0.137 45.002 45.100 0.066 0.000 0.641 94 G HN 1.157 nan 8.290 nan 0.000 0.527 95 A N -0.073 122.794 122.820 0.078 0.000 2.355 95 A HA 0.928 5.248 4.320 -0.000 0.000 0.324 95 A C 0.482 178.086 177.584 0.034 0.000 1.117 95 A CA 0.702 52.782 52.037 0.073 0.000 0.785 95 A CB 1.329 20.397 19.000 0.113 0.000 1.254 95 A HN 1.801 nan 8.150 nan 0.000 0.453 96 S N 0.826 116.538 115.700 0.019 0.000 2.669 96 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 96 S C 1.028 175.611 174.600 -0.028 0.000 1.225 96 S CA 0.186 58.382 58.200 -0.007 0.000 0.991 96 S CB 0.618 63.815 63.200 -0.005 0.000 0.987 96 S HN 2.653 nan 8.310 nan 0.000 0.552 97 G N 1.834 110.605 108.800 -0.049 0.000 2.634 97 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.309 97 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.309 97 G C 0.237 175.058 174.900 -0.132 0.000 1.265 97 G CA 0.807 45.865 45.100 -0.070 0.000 0.998 97 G HN 1.063 nan 8.290 nan 0.000 0.551 98 N N 1.456 120.085 118.700 -0.118 0.000 2.328 98 N HA 0.182 4.922 4.740 -0.000 0.000 0.247 98 N C 0.287 175.753 175.510 -0.074 0.000 1.165 98 N CA 0.041 52.970 53.050 -0.203 0.000 0.873 98 N CB -0.100 38.325 38.487 -0.103 0.000 1.125 98 N HN 0.467 nan 8.380 nan 0.000 0.513 99 N N -0.128 118.560 118.700 -0.020 0.000 2.381 99 N HA 0.183 4.923 4.740 -0.000 0.000 0.254 99 N C -0.772 174.746 175.510 0.014 0.000 1.264 99 N CA 0.461 53.548 53.050 0.062 0.000 0.942 99 N CB 0.508 39.041 38.487 0.076 0.000 1.190 99 N HN 0.016 nan 8.380 nan 0.000 0.495 100 F N -0.776 119.326 119.950 0.254 0.000 2.593 100 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 100 F C 0.245 176.238 175.800 0.321 0.000 1.060 100 F CA -0.917 57.232 58.000 0.249 0.000 0.940 100 F CB 1.558 40.736 39.000 0.296 0.000 1.268 100 F HN 0.116 nan 8.300 nan 0.000 0.475 101 V N -2.253 117.964 119.914 0.504 0.000 3.040 101 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 101 V C -0.445 175.814 176.094 0.275 0.000 1.115 101 V CA -1.136 61.410 62.300 0.410 0.000 0.998 101 V CB 0.706 32.670 31.823 0.236 0.000 1.042 101 V HN 0.884 nan 8.190 nan 0.000 0.433 102 E N -0.032 120.265 120.200 0.161 0.000 2.366 102 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 102 E C -0.278 176.333 176.600 0.018 0.000 1.051 102 E CA -0.211 56.143 56.400 -0.076 0.000 0.884 102 E CB 0.962 30.575 29.700 -0.145 0.000 1.006 102 E HN 1.060 nan 8.360 nan 0.000 0.417 103 c N 2.772 121.376 118.600 0.007 0.000 2.347 103 c HA 0.731 5.300 4.570 -0.000 0.000 0.353 103 c C 1.156 175.323 174.090 0.128 0.000 1.273 103 c CA -0.049 56.334 56.329 0.090 0.000 1.861 103 c CB -0.178 42.407 42.510 0.126 0.000 2.420 103 c HN 0.920 nan 8.230 nan 0.000 0.542 104 T N 0.000 114.614 114.554 0.100 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.138 62.100 0.063 0.000 1.349 104 T CB 0.000 68.889 68.868 0.034 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658