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 5hoh_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSAc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 c N 2.498 121.092 118.600 -0.010 0.000 2.203 2 c HA 0.445 5.015 4.570 -0.000 0.000 0.413 2 c C 0.771 174.841 174.090 -0.034 0.000 1.054 2 c CA -0.404 55.922 56.329 -0.007 0.000 1.496 2 c CB -1.669 40.831 42.510 -0.018 0.000 1.573 2 c HN 0.527 nan 8.230 nan 0.000 0.498 3 D N 1.086 121.466 120.400 -0.032 0.000 2.144 3 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 3 D C -0.252 175.778 176.300 -0.450 0.000 0.978 3 D CA 1.595 55.465 54.000 -0.216 0.000 0.833 3 D CB 0.226 40.927 40.800 -0.166 0.000 0.961 3 D HN 0.587 nan 8.370 nan 0.000 0.470 4 Y N -0.566 119.779 120.300 0.075 0.000 2.386 4 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 4 Y C -0.248 175.713 175.900 0.103 0.000 1.002 4 Y CA -0.758 57.397 58.100 0.090 0.000 1.068 4 Y CB 2.253 40.783 38.460 0.116 0.000 1.203 4 Y HN -0.421 nan 8.280 nan 0.000 0.443 5 T N 2.907 117.575 114.554 0.189 0.000 2.791 5 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 5 T C -0.885 173.890 174.700 0.125 0.000 0.999 5 T CA -0.444 61.719 62.100 0.105 0.000 0.952 5 T CB 0.011 68.903 68.868 0.041 0.000 0.938 5 T HN 0.650 nan 8.240 nan 0.000 0.444 6 c N 4.167 122.843 118.600 0.127 0.000 2.206 6 c HA 0.750 5.320 4.570 -0.000 0.000 0.324 6 c C 1.703 175.837 174.090 0.074 0.000 1.120 6 c CA -0.174 56.235 56.329 0.133 0.000 1.546 6 c CB -1.008 41.639 42.510 0.229 0.000 2.023 6 c HN 1.271 nan 8.230 nan 0.000 0.448 7 G N 3.987 112.824 108.800 0.060 0.000 2.675 7 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.312 7 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.312 7 G C 1.180 176.088 174.900 0.013 0.000 1.186 7 G CA 1.031 46.154 45.100 0.040 0.000 0.965 7 G HN 1.243 nan 8.290 nan 0.000 0.548 8 S N 0.582 116.279 115.700 -0.005 0.000 2.523 8 S HA 0.685 5.155 4.470 -0.000 0.000 0.217 8 S C 1.101 175.655 174.600 -0.075 0.000 0.996 8 S CA 1.267 59.450 58.200 -0.029 0.000 0.921 8 S CB 0.454 63.642 63.200 -0.021 0.000 0.829 8 S HN 2.099 nan 8.310 nan 0.000 0.495 9 A N 1.443 124.198 122.820 -0.109 0.000 2.409 9 A HA 0.532 4.852 4.320 -0.000 0.000 0.262 9 A C 0.165 177.531 177.584 -0.364 0.000 1.113 9 A CA -0.438 51.431 52.037 -0.280 0.000 0.790 9 A CB -0.181 18.617 19.000 -0.337 0.000 1.046 9 A HN 0.703 nan 8.150 nan 0.000 0.496 10 c N 4.881 123.238 118.600 -0.405 0.000 2.251 10 c HA 0.754 5.324 4.570 -0.000 0.000 0.323 10 c C -1.146 172.746 174.090 -0.331 0.000 1.241 10 c CA -0.763 55.409 56.329 -0.262 0.000 1.601 10 c CB -1.521 40.911 42.510 -0.130 0.000 2.251 10 c HN 0.668 nan 8.230 nan 0.000 0.488 11 Y N 3.908 124.256 120.300 0.081 0.000 2.409 11 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 11 Y C 0.852 176.832 175.900 0.133 0.000 1.033 11 Y CA -0.328 57.832 58.100 0.101 0.000 1.094 11 Y CB 1.826 40.352 38.460 0.110 0.000 1.210 11 Y HN 0.772 nan 8.280 nan 0.000 0.456 12 S N -0.225 115.642 115.700 0.277 0.000 2.713 12 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 12 S C 0.860 175.591 174.600 0.220 0.000 1.161 12 S CA -0.475 57.838 58.200 0.188 0.000 0.999 12 S CB 1.531 64.799 63.200 0.113 0.000 1.039 12 S HN 0.606 nan 8.310 nan 0.000 0.548 13 S N 1.227 117.032 115.700 0.175 0.000 2.400 13 S HA -0.092 4.377 4.470 -0.000 0.000 0.232 13 S C 2.037 176.697 174.600 0.100 0.000 1.025 13 S CA 1.561 59.866 58.200 0.175 0.000 0.993 13 S CB -0.660 62.610 63.200 0.117 0.000 0.808 13 S HN 0.733 nan 8.310 nan 0.000 0.478 14 S N 1.529 117.276 115.700 0.080 0.000 2.368 14 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 14 S C 1.529 176.161 174.600 0.053 0.000 1.029 14 S CA 1.081 59.312 58.200 0.052 0.000 0.988 14 S CB -0.411 62.817 63.200 0.047 0.000 0.838 14 S HN 0.483 nan 8.310 nan 0.000 0.462 15 D N 1.272 121.724 120.400 0.086 0.000 2.097 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 15 D C 2.107 178.409 176.300 0.004 0.000 0.989 15 D CA 0.888 54.940 54.000 0.086 0.000 0.827 15 D CB -0.594 40.326 40.800 0.201 0.000 0.966 15 D HN 0.207 nan 8.370 nan 0.000 0.456 16 V N 0.664 120.563 119.914 -0.025 0.000 2.295 16 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 16 V C 2.612 178.659 176.094 -0.079 0.000 1.049 16 V CA 1.803 64.028 62.300 -0.125 0.000 1.024 16 V CB -0.610 31.101 31.823 -0.187 0.000 0.648 16 V HN 0.170 nan 8.190 nan 0.000 0.447 17 S N -0.591 115.086 115.700 -0.039 0.000 2.368 17 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 17 S C 2.097 176.666 174.600 -0.052 0.000 1.030 17 S CA 2.268 60.438 58.200 -0.049 0.000 0.999 17 S CB -0.355 62.829 63.200 -0.026 0.000 0.844 17 S HN 0.719 nan 8.310 nan 0.000 0.459 18 T N 1.804 116.346 114.554 -0.019 0.000 2.777 18 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 18 T C 2.048 176.756 174.700 0.013 0.000 1.040 18 T CA 1.229 63.327 62.100 -0.004 0.000 1.141 18 T CB -0.581 68.302 68.868 0.026 0.000 0.868 18 T HN 0.490 nan 8.240 nan 0.000 0.444 19 A N 1.256 124.102 122.820 0.043 0.000 1.873 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 19 A C 2.288 179.913 177.584 0.068 0.000 1.186 19 A CA 1.853 53.991 52.037 0.169 0.000 0.616 19 A CB -0.786 18.293 19.000 0.131 0.000 0.823 19 A HN 0.555 nan 8.150 nan 0.000 0.442 20 Q N -0.439 119.328 119.800 -0.057 0.000 2.061 20 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 20 Q C 2.204 177.957 176.000 -0.412 0.000 0.984 20 Q CA 1.819 57.483 55.803 -0.232 0.000 0.846 20 Q CB -0.388 28.230 28.738 -0.201 0.000 0.902 20 Q HN 0.587 nan 8.270 nan 0.000 0.421 21 A N 0.878 123.542 122.820 -0.260 0.000 1.892 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 21 A C 2.308 179.730 177.584 -0.270 0.000 1.188 21 A CA 2.048 53.948 52.037 -0.229 0.000 0.631 21 A CB -1.152 17.767 19.000 -0.136 0.000 0.822 21 A HN 0.596 nan 8.150 nan 0.000 0.447 22 A N -0.749 121.913 122.820 -0.262 0.000 1.902 22 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 22 A C 2.417 179.555 177.584 -0.742 0.000 1.181 22 A CA 1.939 53.793 52.037 -0.304 0.000 0.623 22 A CB -1.344 17.625 19.000 -0.050 0.000 0.818 22 A HN 0.746 nan 8.150 nan 0.000 0.443 23 G N -1.905 106.137 108.800 -1.264 0.000 2.402 23 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 23 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 23 G C 1.566 175.976 174.900 -0.817 0.000 1.162 23 G CA 1.196 45.263 45.100 -1.722 0.000 0.777 23 G HN 0.547 nan 8.290 nan 0.000 0.539 24 Y N 1.519 121.214 120.300 -1.008 0.000 2.224 24 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 24 Y C 2.759 178.439 175.900 -0.367 0.000 1.146 24 Y CA 2.023 59.666 58.100 -0.763 0.000 1.182 24 Y CB -0.061 37.922 38.460 -0.795 0.000 0.983 24 Y HN 0.159 nan 8.280 nan 0.000 0.524 25 K N 0.676 120.883 120.400 -0.321 0.000 2.032 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 25 K C 1.938 178.361 176.600 -0.295 0.000 1.048 25 K CA 1.986 58.119 56.287 -0.257 0.000 0.927 25 K CB -0.797 31.599 32.500 -0.174 0.000 0.712 25 K HN 0.480 nan 8.250 nan 0.000 0.441 26 L N -0.503 120.540 121.223 -0.300 0.000 2.027 26 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 26 L C 2.543 179.294 176.870 -0.198 0.000 1.074 26 L CA 1.752 56.472 54.840 -0.200 0.000 0.745 26 L CB -0.677 41.291 42.059 -0.151 0.000 0.898 26 L HN 0.406 nan 8.230 nan 0.000 0.433 27 H N 0.306 119.175 119.070 -0.335 0.000 2.352 27 H HA -0.245 4.311 4.556 -0.000 0.000 0.299 27 H C 2.177 177.250 175.328 -0.424 0.000 1.097 27 H CA 2.157 57.985 56.048 -0.366 0.000 1.311 27 H CB 0.032 29.541 29.762 -0.422 0.000 1.377 27 H HN 0.327 nan 8.280 nan 0.000 0.504 28 E N -0.471 119.278 120.200 -0.752 0.000 2.110 28 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 28 E C 1.056 177.419 176.600 -0.396 0.000 0.988 28 E CA 1.459 57.469 56.400 -0.651 0.000 0.804 28 E CB 0.029 29.389 29.700 -0.568 0.000 0.745 28 E HN 0.575 nan 8.360 nan 0.000 0.458 29 D N -1.104 119.114 120.400 -0.302 0.000 2.323 29 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 29 D C 1.097 177.297 176.300 -0.167 0.000 0.973 29 D CA 1.049 54.936 54.000 -0.190 0.000 0.874 29 D CB 0.518 41.237 40.800 -0.135 0.000 0.930 29 D HN 0.390 nan 8.370 nan 0.000 0.521 30 G N 1.146 109.821 108.800 -0.208 0.000 2.132 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.228 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.228 30 G C 0.003 174.870 174.900 -0.055 0.000 1.000 30 G CA -0.070 44.946 45.100 -0.140 0.000 0.693 30 G HN 0.349 nan 8.290 nan 0.000 0.515 31 E N 0.024 120.199 120.200 -0.042 0.000 2.232 31 E HA 0.723 5.073 4.350 -0.000 0.000 0.265 31 E C 0.400 177.049 176.600 0.082 0.000 1.001 31 E CA -0.078 56.332 56.400 0.017 0.000 0.870 31 E CB 1.580 31.285 29.700 0.008 0.000 1.175 31 E HN 0.446 nan 8.360 nan 0.000 0.407 32 T N -2.397 112.233 114.554 0.127 0.000 2.864 32 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 32 T C -0.662 174.180 174.700 0.237 0.000 1.166 32 T CA -0.902 61.328 62.100 0.218 0.000 1.007 32 T CB 1.266 70.250 68.868 0.194 0.000 1.219 32 T HN 0.364 nan 8.240 nan 0.000 0.506 33 V N -2.369 117.756 119.914 0.351 0.000 3.049 33 V HA 0.994 5.114 4.120 -0.000 0.000 0.309 33 V C 0.327 176.656 176.094 0.391 0.000 1.148 33 V CA -0.039 62.449 62.300 0.314 0.000 0.990 33 V CB 0.755 32.764 31.823 0.309 0.000 1.039 33 V HN 2.337 nan 8.190 nan 0.000 0.430 34 G N 2.431 111.395 108.800 0.272 0.000 2.730 34 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 34 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 34 G C 0.587 175.603 174.900 0.194 0.000 1.343 34 G CA 0.390 45.676 45.100 0.311 0.000 0.826 34 G HN 2.412 nan 8.290 nan 0.000 0.582 35 S N -0.571 115.224 115.700 0.159 0.000 2.447 35 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 35 S C 1.351 175.964 174.600 0.023 0.000 1.006 35 S CA 1.523 59.772 58.200 0.082 0.000 0.957 35 S CB -0.027 63.217 63.200 0.074 0.000 0.773 35 S HN 0.665 nan 8.310 nan 0.000 0.507 36 N N 1.322 120.012 118.700 -0.016 0.000 2.276 36 N HA 0.184 4.924 4.740 -0.000 0.000 0.212 36 N C -0.641 174.651 175.510 -0.362 0.000 1.127 36 N CA 0.333 53.240 53.050 -0.238 0.000 0.834 36 N CB 0.414 38.700 38.487 -0.336 0.000 1.014 36 N HN 0.296 nan 8.380 nan 0.000 0.491 37 S N 1.081 116.716 115.700 -0.108 0.000 3.405 37 S HA -0.215 4.255 4.470 -0.000 0.000 0.373 37 S C -0.412 174.246 174.600 0.097 0.000 0.939 37 S CA 0.475 58.691 58.200 0.027 0.000 1.295 37 S CB -1.730 61.488 63.200 0.030 0.000 0.919 37 S HN 0.341 nan 8.310 nan 0.000 0.535 38 Y N 1.516 122.033 120.300 0.362 0.000 2.309 38 Y HA 0.428 4.978 4.550 -0.000 0.000 0.327 38 Y C -1.482 174.766 175.900 0.579 0.000 1.172 38 Y CA -2.069 56.286 58.100 0.425 0.000 1.280 38 Y CB 0.479 39.076 38.460 0.228 0.000 1.234 38 Y HN 0.151 nan 8.280 nan 0.000 0.512 39 P HA 0.147 nan 4.420 nan 0.000 0.285 39 P C -1.269 176.261 177.300 0.384 0.000 1.259 39 P CA -0.149 63.304 63.100 0.588 0.000 0.794 39 P CB 1.067 33.047 31.700 0.467 0.000 0.940 40 H N -0.420 118.839 119.070 0.315 0.000 2.731 40 H HA 0.506 5.062 4.556 -0.000 0.000 0.368 40 H C -0.262 175.203 175.328 0.229 0.000 1.168 40 H CA -1.247 54.939 56.048 0.230 0.000 1.181 40 H CB 0.922 30.724 29.762 0.067 0.000 1.743 40 H HN 0.118 nan 8.280 nan 0.000 0.547 41 K N 1.066 121.675 120.400 0.348 0.000 2.524 41 K HA -0.048 4.272 4.320 -0.000 0.000 0.279 41 K C -1.212 175.448 176.600 0.101 0.000 0.993 41 K CA 0.397 56.691 56.287 0.011 0.000 1.030 41 K CB 0.135 32.616 32.500 -0.033 0.000 0.891 41 K HN 0.588 nan 8.250 nan 0.000 0.488 42 Y N 3.679 123.858 120.300 -0.202 0.000 2.388 42 Y HA 0.182 4.732 4.550 -0.000 0.000 0.328 42 Y C 0.292 176.113 175.900 -0.132 0.000 0.963 42 Y CA -0.743 57.270 58.100 -0.145 0.000 1.240 42 Y CB 0.539 38.885 38.460 -0.190 0.000 1.118 42 Y HN 0.569 nan 8.280 nan 0.000 0.484 43 N N 3.720 122.001 118.700 -0.699 0.000 2.515 43 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 43 N C 0.024 175.205 175.510 -0.548 0.000 1.109 43 N CA 0.687 53.385 53.050 -0.586 0.000 0.903 43 N CB -0.212 37.899 38.487 -0.627 0.000 0.969 43 N HN 0.746 nan 8.380 nan 0.000 0.450 44 N N -0.191 117.932 118.700 -0.962 0.000 2.780 44 N HA -0.207 4.533 4.740 -0.000 0.000 0.247 44 N C -0.101 175.270 175.510 -0.232 0.000 1.076 44 N CA 0.140 52.915 53.050 -0.459 0.000 0.688 44 N CB -1.569 36.972 38.487 0.090 0.000 0.957 44 N HN 0.174 nan 8.380 nan 0.000 0.551 45 Y N -0.006 120.143 120.300 -0.251 0.000 2.274 45 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 45 Y C 2.048 177.863 175.900 -0.140 0.000 1.145 45 Y CA 1.346 59.367 58.100 -0.132 0.000 1.203 45 Y CB -0.188 38.230 38.460 -0.070 0.000 0.984 45 Y HN 0.302 nan 8.280 nan 0.000 0.533 46 E N -0.720 119.451 120.200 -0.049 0.000 2.274 46 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 46 E C 1.708 178.019 176.600 -0.481 0.000 0.996 46 E CA 0.833 57.050 56.400 -0.305 0.000 0.840 46 E CB -0.402 28.945 29.700 -0.590 0.000 0.772 46 E HN 0.400 nan 8.360 nan 0.000 0.491 47 G N 0.575 109.163 108.800 -0.355 0.000 2.256 47 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.272 47 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.272 47 G C -0.399 174.265 174.900 -0.393 0.000 1.076 47 G CA -0.282 44.649 45.100 -0.283 0.000 0.882 47 G HN 0.119 nan 8.290 nan 0.000 0.497 48 F N 0.687 120.408 119.950 -0.382 0.000 2.495 48 F HA 0.276 4.803 4.527 -0.000 0.000 0.365 48 F C 0.989 176.344 175.800 -0.740 0.000 1.090 48 F CA -0.777 56.812 58.000 -0.686 0.000 1.235 48 F CB 0.737 38.989 39.000 -1.247 0.000 1.119 48 F HN 0.049 nan 8.300 nan 0.000 0.562 49 D N 4.476 124.731 120.400 -0.242 0.000 2.801 49 D HA 0.039 4.679 4.640 -0.000 0.000 0.232 49 D C -0.118 176.159 176.300 -0.039 0.000 1.128 49 D CA 0.045 53.976 54.000 -0.114 0.000 1.003 49 D CB -0.714 40.067 40.800 -0.030 0.000 1.110 49 D HN 0.062 nan 8.370 nan 0.000 0.477 50 F N 0.568 120.543 119.950 0.042 0.000 2.607 50 F HA -0.058 4.469 4.527 -0.000 0.000 0.374 50 F C 2.056 177.893 175.800 0.061 0.000 1.104 50 F CA -0.106 57.891 58.000 -0.006 0.000 1.296 50 F CB 0.396 39.304 39.000 -0.154 0.000 1.085 50 F HN -0.025 nan 8.300 nan 0.000 0.584 51 S N 0.541 116.396 115.700 0.258 0.000 2.489 51 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 51 S C 0.465 175.165 174.600 0.165 0.000 0.995 51 S CA 0.324 58.625 58.200 0.168 0.000 0.934 51 S CB -0.183 63.086 63.200 0.116 0.000 0.771 51 S HN 0.434 nan 8.310 nan 0.000 0.522 52 V N 0.210 120.247 119.914 0.204 0.000 2.975 52 V HA 0.769 4.889 4.120 -0.000 0.000 0.318 52 V C 0.045 176.306 176.094 0.278 0.000 1.077 52 V CA -1.195 61.214 62.300 0.183 0.000 1.000 52 V CB 1.597 33.496 31.823 0.127 0.000 1.066 52 V HN 0.205 nan 8.190 nan 0.000 0.452 53 S N 1.852 117.642 115.700 0.150 0.000 2.632 53 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 53 S C 0.381 174.830 174.600 -0.252 0.000 1.260 53 S CA -0.013 58.211 58.200 0.041 0.000 1.010 53 S CB 1.025 64.227 63.200 0.003 0.000 0.965 53 S HN 1.679 nan 8.310 nan 0.000 0.534 54 S N 1.098 116.440 115.700 -0.597 0.000 2.634 54 S HA 0.467 4.937 4.470 -0.000 0.000 0.261 54 S C -2.420 171.927 174.600 -0.421 0.000 1.271 54 S CA -1.085 56.503 58.200 -1.019 0.000 0.985 54 S CB -0.801 61.863 63.200 -0.892 0.000 0.968 54 S HN 0.752 nan 8.310 nan 0.000 0.568 55 P HA 0.232 nan 4.420 nan 0.000 0.271 55 P C -1.347 175.556 177.300 -0.662 0.000 1.218 55 P CA -0.117 62.670 63.100 -0.520 0.000 0.780 55 P CB 0.067 31.556 31.700 -0.351 0.000 0.901 56 Y N 1.157 121.178 120.300 -0.464 0.000 2.419 56 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 56 Y C 0.152 175.565 175.900 -0.812 0.000 1.162 56 Y CA -0.238 57.586 58.100 -0.461 0.000 1.174 56 Y CB 1.273 39.628 38.460 -0.176 0.000 1.228 56 Y HN 0.300 nan 8.280 nan 0.000 0.473 57 Y N -0.320 119.763 120.300 -0.362 0.000 2.457 57 Y HA 0.368 4.918 4.550 -0.000 0.000 0.343 57 Y C -0.583 174.923 175.900 -0.657 0.000 0.994 57 Y CA -1.520 56.256 58.100 -0.541 0.000 1.031 57 Y CB 1.901 39.840 38.460 -0.870 0.000 1.246 57 Y HN 0.542 nan 8.280 nan 0.000 0.449 58 E N 2.822 122.836 120.200 -0.310 0.000 2.191 58 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 58 E C -1.407 175.180 176.600 -0.022 0.000 0.972 58 E CA -0.822 55.389 56.400 -0.314 0.000 0.804 58 E CB 2.447 31.920 29.700 -0.378 0.000 1.110 58 E HN 0.685 nan 8.360 nan 0.000 0.394 59 W N 4.108 125.287 121.300 -0.202 0.000 2.957 59 W HA 0.350 5.010 4.660 0.000 0.000 0.336 59 W C -3.049 173.285 176.519 -0.308 0.000 1.087 59 W CA -2.618 54.657 57.345 -0.117 0.000 1.235 59 W CB 2.069 31.639 29.460 0.183 0.000 1.399 59 W HN 0.418 nan 8.180 nan 0.000 0.480 60 P HA 0.155 nan 4.420 nan 0.000 0.271 60 P C -0.615 176.224 177.300 -0.768 0.000 1.216 60 P CA 0.385 62.837 63.100 -1.081 0.000 0.771 60 P CB 1.109 31.845 31.700 -1.605 0.000 0.864 61 I N 3.687 123.992 120.570 -0.441 0.000 2.406 61 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 61 I C -1.087 174.928 176.117 -0.171 0.000 0.999 61 I CA -1.052 60.061 61.300 -0.311 0.000 1.124 61 I CB 0.815 38.528 38.000 -0.479 0.000 1.289 61 I HN 0.095 nan 8.210 nan 0.000 0.441 62 L N 6.703 127.910 121.223 -0.026 0.000 2.307 62 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 62 L C 1.511 178.539 176.870 0.264 0.000 1.051 62 L CA -0.439 54.460 54.840 0.099 0.000 0.804 62 L CB 1.800 43.908 42.059 0.081 0.000 1.197 62 L HN 0.770 nan 8.230 nan 0.000 0.431 63 S N -0.089 115.757 115.700 0.242 0.000 2.419 63 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 63 S C 1.729 176.381 174.600 0.087 0.000 1.016 63 S CA 1.113 59.400 58.200 0.144 0.000 0.974 63 S CB -0.321 62.888 63.200 0.015 0.000 0.786 63 S HN 0.811 nan 8.310 nan 0.000 0.492 64 S N 0.405 116.158 115.700 0.088 0.000 2.515 64 S HA 0.384 4.854 4.470 -0.000 0.000 0.231 64 S C 1.768 176.414 174.600 0.076 0.000 0.987 64 S CA 0.677 58.914 58.200 0.062 0.000 0.936 64 S CB -0.721 62.510 63.200 0.050 0.000 0.766 64 S HN 1.466 nan 8.310 nan 0.000 0.528 65 G N 0.896 109.766 108.800 0.116 0.000 2.234 65 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 65 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 65 G C -0.339 174.616 174.900 0.092 0.000 0.997 65 G CA 0.050 45.217 45.100 0.112 0.000 0.623 65 G HN 0.550 nan 8.290 nan 0.000 0.514 66 D N 0.694 121.143 120.400 0.081 0.000 2.372 66 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 66 D C 0.805 177.161 176.300 0.094 0.000 1.121 66 D CA -0.021 54.023 54.000 0.072 0.000 0.898 66 D CB 1.810 42.643 40.800 0.055 0.000 1.202 66 D HN 0.147 nan 8.370 nan 0.000 0.428 67 V N 2.644 122.622 119.914 0.106 0.000 2.530 67 V HA -0.056 4.064 4.120 -0.000 0.000 0.282 67 V C 0.125 176.320 176.094 0.168 0.000 1.048 67 V CA -0.531 61.874 62.300 0.175 0.000 0.997 67 V CB 0.369 32.304 31.823 0.187 0.000 0.987 67 V HN 0.389 nan 8.190 nan 0.000 0.477 68 Y N 4.635 124.957 120.300 0.035 0.000 2.620 68 Y HA 0.190 4.740 4.550 -0.000 0.000 0.330 68 Y C 1.146 177.078 175.900 0.053 0.000 1.186 68 Y CA 0.691 58.720 58.100 -0.118 0.000 1.467 68 Y CB 0.897 39.012 38.460 -0.574 0.000 1.262 68 Y HN 0.708 nan 8.280 nan 0.000 0.550 69 S N 2.550 117.872 115.700 -0.630 0.000 3.073 69 S HA 0.472 4.942 4.470 -0.000 0.000 0.252 69 S C 0.654 174.966 174.600 -0.480 0.000 0.953 69 S CA -0.072 57.913 58.200 -0.358 0.000 1.105 69 S CB 0.181 63.314 63.200 -0.112 0.000 1.070 69 S HN 1.487 nan 8.310 nan 0.000 0.574 70 G N 0.109 108.298 108.800 -1.018 0.000 2.480 70 G HA2 0.014 3.974 3.960 -0.000 0.000 0.193 70 G HA3 0.014 3.974 3.960 -0.000 0.000 0.193 70 G C 0.658 175.435 174.900 -0.205 0.000 1.004 70 G CA 0.020 44.865 45.100 -0.425 0.000 0.696 70 G HN 0.972 nan 8.290 nan 0.000 0.478 71 G N 0.471 109.121 108.800 -0.250 0.000 2.735 71 G HA2 0.445 4.405 3.960 -0.000 0.000 0.192 71 G HA3 0.445 4.405 3.960 -0.000 0.000 0.192 71 G C 0.565 175.594 174.900 0.216 0.000 1.547 71 G CA 0.901 46.008 45.100 0.012 0.000 1.080 71 G HN 1.135 nan 8.290 nan 0.000 0.569 72 S N 1.102 116.906 115.700 0.173 0.000 2.510 72 S HA 0.294 4.764 4.470 -0.000 0.000 0.279 72 S C -0.673 174.057 174.600 0.217 0.000 1.284 72 S CA -0.942 57.361 58.200 0.172 0.000 1.059 72 S CB 1.236 64.492 63.200 0.094 0.000 0.901 72 S HN 0.359 nan 8.310 nan 0.000 0.491 73 P HA 0.207 nan 4.420 nan 0.000 0.231 73 P C 0.944 178.149 177.300 -0.159 0.000 1.168 73 P CA 0.830 63.775 63.100 -0.258 0.000 0.779 73 P CB -0.485 30.865 31.700 -0.583 0.000 0.844 74 G N 0.339 109.124 108.800 -0.026 0.000 2.642 74 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.231 74 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.231 74 G C 0.831 175.762 174.900 0.053 0.000 1.338 74 G CA -0.007 45.100 45.100 0.011 0.000 0.883 74 G HN 0.361 nan 8.290 nan 0.000 0.570 75 A N -1.006 121.868 122.820 0.089 0.000 2.063 75 A HA 0.408 4.728 4.320 -0.000 0.000 0.211 75 A C 0.797 178.470 177.584 0.147 0.000 1.177 75 A CA 1.642 53.789 52.037 0.184 0.000 0.759 75 A CB 0.012 19.102 19.000 0.151 0.000 0.857 75 A HN 0.677 nan 8.150 nan 0.000 0.468 76 D N 0.913 121.349 120.400 0.061 0.000 2.255 76 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 76 D C -0.096 176.112 176.300 -0.153 0.000 1.078 76 D CA 0.100 54.098 54.000 -0.003 0.000 0.896 76 D CB 0.876 41.718 40.800 0.071 0.000 1.194 76 D HN 0.063 nan 8.370 nan 0.000 0.429 77 R N 0.441 120.815 120.500 -0.209 0.000 2.725 77 R HA 0.481 4.821 4.340 -0.000 0.000 0.277 77 R C -0.786 175.303 176.300 -0.352 0.000 0.987 77 R CA -0.986 54.925 56.100 -0.314 0.000 0.901 77 R CB 1.786 31.868 30.300 -0.363 0.000 1.207 77 R HN 0.335 nan 8.270 nan 0.000 0.463 78 V N -0.870 118.882 119.914 -0.270 0.000 2.483 78 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 78 V C -0.044 175.911 176.094 -0.232 0.000 1.035 78 V CA -0.801 61.357 62.300 -0.237 0.000 0.896 78 V CB 1.913 33.687 31.823 -0.082 0.000 0.986 78 V HN 0.347 nan 8.190 nan 0.000 0.447 79 V N 6.518 126.211 119.914 -0.368 0.000 2.357 79 V HA 0.638 4.758 4.120 -0.000 0.000 0.284 79 V C -0.259 175.639 176.094 -0.328 0.000 1.018 79 V CA -0.252 61.745 62.300 -0.506 0.000 0.841 79 V CB 0.789 32.110 31.823 -0.837 0.000 0.991 79 V HN 0.956 nan 8.190 nan 0.000 0.437 80 F N 3.275 123.125 119.950 -0.168 0.000 2.611 80 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 80 F C -0.221 175.623 175.800 0.073 0.000 1.061 80 F CA -1.205 56.746 58.000 -0.081 0.000 0.954 80 F CB 1.293 40.267 39.000 -0.044 0.000 1.301 80 F HN 0.476 nan 8.300 nan 0.000 0.482 81 N N -0.542 118.346 118.700 0.315 0.000 2.530 81 N HA 0.208 4.948 4.740 -0.000 0.000 0.283 81 N C 0.250 176.027 175.510 0.446 0.000 1.238 81 N CA -0.598 52.620 53.050 0.279 0.000 0.971 81 N CB 0.550 39.124 38.487 0.145 0.000 1.195 81 N HN 0.893 nan 8.380 nan 0.000 0.583 82 E N -1.170 119.255 120.200 0.376 0.000 2.267 82 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 82 E C 0.017 176.834 176.600 0.363 0.000 0.998 82 E CA 0.789 57.451 56.400 0.436 0.000 0.830 82 E CB -0.047 29.851 29.700 0.330 0.000 0.751 82 E HN 0.425 nan 8.360 nan 0.000 0.491 83 N N 1.091 119.912 118.700 0.202 0.000 2.322 83 N HA -0.061 4.679 4.740 -0.000 0.000 0.194 83 N C -0.039 175.419 175.510 -0.087 0.000 1.126 83 N CA 0.196 53.290 53.050 0.073 0.000 0.845 83 N CB 0.219 38.730 38.487 0.041 0.000 0.976 83 N HN 0.116 nan 8.380 nan 0.000 0.475 84 N N 1.091 119.697 118.700 -0.158 0.000 2.754 84 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 84 N C -1.146 174.211 175.510 -0.254 0.000 1.093 84 N CA 0.603 53.316 53.050 -0.563 0.000 0.699 84 N CB -1.276 36.510 38.487 -1.169 0.000 1.016 84 N HN 0.447 nan 8.380 nan 0.000 0.552 85 Q N -0.020 119.744 119.800 -0.059 0.000 2.274 85 Q HA 0.482 4.822 4.340 -0.000 0.000 0.260 85 Q C -0.228 175.777 176.000 0.007 0.000 0.974 85 Q CA -1.077 54.706 55.803 -0.034 0.000 0.876 85 Q CB 1.772 30.511 28.738 0.002 0.000 1.297 85 Q HN 0.310 nan 8.270 nan 0.000 0.446 86 L N 1.549 122.754 121.223 -0.030 0.000 2.313 86 L HA 0.290 4.630 4.340 -0.000 0.000 0.282 86 L C 0.314 177.121 176.870 -0.105 0.000 1.092 86 L CA 0.620 55.428 54.840 -0.053 0.000 0.831 86 L CB 0.754 42.770 42.059 -0.072 0.000 1.159 86 L HN 0.850 nan 8.230 nan 0.000 0.442 87 A N 3.739 126.411 122.820 -0.247 0.000 1.911 87 A HA 0.663 4.983 4.320 -0.000 0.000 0.212 87 A C 0.949 178.296 177.584 -0.394 0.000 1.189 87 A CA 0.867 52.609 52.037 -0.491 0.000 0.639 87 A CB -0.469 17.831 19.000 -1.167 0.000 0.839 87 A HN 1.027 nan 8.150 nan 0.000 0.449 88 G N -2.604 105.961 108.800 -0.392 0.000 2.313 88 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 88 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 88 G C -1.816 172.856 174.900 -0.379 0.000 1.356 88 G CA -0.015 44.938 45.100 -0.245 0.000 0.833 88 G HN 0.564 nan 8.290 nan 0.000 0.552 89 V N 1.301 120.991 119.914 -0.374 0.000 2.444 89 V HA 0.691 4.811 4.120 -0.000 0.000 0.294 89 V C 0.410 176.304 176.094 -0.333 0.000 1.022 89 V CA -0.526 61.520 62.300 -0.422 0.000 0.850 89 V CB 0.798 32.280 31.823 -0.568 0.000 0.992 89 V HN 0.912 nan 8.190 nan 0.000 0.426 90 I N 1.430 121.771 120.570 -0.382 0.000 3.108 90 I HA 0.968 5.138 4.170 -0.000 0.000 0.312 90 I C -0.448 175.612 176.117 -0.095 0.000 1.095 90 I CA -0.562 60.548 61.300 -0.318 0.000 1.000 90 I CB 2.668 40.312 38.000 -0.594 0.000 1.229 90 I HN 0.550 nan 8.210 nan 0.000 0.454 91 T N -0.734 113.896 114.554 0.127 0.000 2.889 91 T HA 0.381 4.731 4.350 -0.000 0.000 0.315 91 T C 0.080 174.905 174.700 0.208 0.000 1.291 91 T CA -0.393 61.815 62.100 0.180 0.000 1.028 91 T CB 1.261 70.204 68.868 0.125 0.000 1.235 91 T HN 0.730 nan 8.240 nan 0.000 0.491 92 H N 1.385 120.526 119.070 0.119 0.000 2.512 92 H HA 0.329 4.885 4.556 -0.000 0.000 0.279 92 H C 1.342 176.667 175.328 -0.006 0.000 0.999 92 H CA 0.799 56.793 56.048 -0.090 0.000 1.283 92 H CB -0.149 29.512 29.762 -0.169 0.000 1.421 92 H HN 0.679 nan 8.280 nan 0.000 0.554 93 A N 0.584 123.495 122.820 0.151 0.000 2.522 93 A HA 0.370 4.690 4.320 -0.000 0.000 0.256 93 A C 1.492 179.130 177.584 0.090 0.000 1.086 93 A CA 0.780 52.877 52.037 0.101 0.000 0.763 93 A CB -0.454 18.599 19.000 0.088 0.000 1.024 93 A HN 0.555 nan 8.150 nan 0.000 0.502 94 G N 0.968 109.809 108.800 0.068 0.000 2.176 94 G HA2 0.147 4.107 3.960 -0.000 0.000 0.253 94 G HA3 0.147 4.107 3.960 -0.000 0.000 0.253 94 G C 0.447 175.388 174.900 0.068 0.000 0.979 94 G CA 0.370 45.507 45.100 0.062 0.000 0.641 94 G HN 2.185 nan 8.290 nan 0.000 0.530 95 A N 0.511 123.377 122.820 0.077 0.000 2.290 95 A HA 0.801 5.121 4.320 -0.000 0.000 0.310 95 A C 0.725 178.338 177.584 0.048 0.000 1.202 95 A CA 0.741 52.825 52.037 0.079 0.000 0.837 95 A CB 0.758 19.823 19.000 0.108 0.000 1.139 95 A HN 1.850 nan 8.150 nan 0.000 0.509 96 S N 1.770 117.494 115.700 0.040 0.000 2.564 96 S HA 0.464 4.934 4.470 -0.000 0.000 0.278 96 S C 1.128 175.737 174.600 0.015 0.000 1.333 96 S CA 0.219 58.433 58.200 0.022 0.000 1.048 96 S CB 0.781 63.992 63.200 0.018 0.000 0.900 96 S HN 2.505 nan 8.310 nan 0.000 0.505 97 G N 1.887 110.687 108.800 -0.000 0.000 2.168 97 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.257 97 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.257 97 G C 0.399 175.283 174.900 -0.027 0.000 0.997 97 G CA 0.336 45.430 45.100 -0.010 0.000 0.708 97 G HN 1.535 nan 8.290 nan 0.000 0.520 98 N N -1.462 117.215 118.700 -0.038 0.000 2.747 98 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 98 N C 0.659 176.149 175.510 -0.034 0.000 1.107 98 N CA 0.873 53.865 53.050 -0.097 0.000 0.707 98 N CB -0.866 37.489 38.487 -0.221 0.000 1.054 98 N HN 0.656 nan 8.380 nan 0.000 0.555 99 N N -0.443 118.266 118.700 0.015 0.000 2.383 99 N HA 0.398 5.138 4.740 -0.000 0.000 0.288 99 N C -0.193 175.268 175.510 -0.082 0.000 1.320 99 N CA 0.507 53.571 53.050 0.023 0.000 0.941 99 N CB 0.074 38.627 38.487 0.111 0.000 1.078 99 N HN 0.079 nan 8.380 nan 0.000 0.509 100 F N -0.388 119.709 119.950 0.245 0.000 2.577 100 F HA 0.484 5.012 4.527 0.000 0.000 0.318 100 F C 0.128 176.120 175.800 0.320 0.000 1.065 100 F CA -0.870 57.271 58.000 0.235 0.000 0.929 100 F CB 1.566 40.749 39.000 0.304 0.000 1.237 100 F HN 0.067 nan 8.300 nan 0.000 0.468 101 V N -2.241 117.971 119.914 0.497 0.000 3.040 101 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 101 V C -0.458 175.788 176.094 0.253 0.000 1.115 101 V CA -1.118 61.422 62.300 0.400 0.000 0.998 101 V CB 0.705 32.662 31.823 0.224 0.000 1.042 101 V HN 0.888 nan 8.190 nan 0.000 0.433 102 E N -0.000 120.302 120.200 0.171 0.000 2.343 102 E HA 0.495 4.845 4.350 -0.000 0.000 0.269 102 E C -0.230 176.379 176.600 0.015 0.000 1.047 102 E CA -0.203 56.152 56.400 -0.075 0.000 0.874 102 E CB 0.989 30.641 29.700 -0.080 0.000 1.033 102 E HN 1.077 nan 8.360 nan 0.000 0.409 103 c N 2.736 121.337 118.600 0.002 0.000 2.435 103 c HA 0.645 5.215 4.570 -0.000 0.000 0.375 103 c C 1.311 175.476 174.090 0.125 0.000 1.281 103 c CA -0.059 56.325 56.329 0.092 0.000 1.963 103 c CB -0.233 42.356 42.510 0.132 0.000 2.490 103 c HN 0.914 nan 8.230 nan 0.000 0.557 104 T N 0.000 114.612 114.554 0.097 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.135 62.100 0.059 0.000 1.349 104 T CB 0.000 68.891 68.868 0.039 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658