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 2hoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSAc 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 2.764 121.356 118.600 -0.015 0.000 2.379 2 c HA 0.392 4.962 4.570 0.000 0.000 0.476 2 c C 0.825 174.887 174.090 -0.048 0.000 1.068 2 c CA -0.210 56.109 56.329 -0.017 0.000 1.406 2 c CB -1.835 40.658 42.510 -0.028 0.000 1.496 2 c HN 0.497 nan 8.230 nan 0.000 0.551 3 D N 0.805 121.172 120.400 -0.055 0.000 2.149 3 D HA -0.022 4.618 4.640 0.000 0.000 0.201 3 D C -0.205 175.816 176.300 -0.466 0.000 0.972 3 D CA 1.491 55.345 54.000 -0.243 0.000 0.835 3 D CB 0.198 40.870 40.800 -0.214 0.000 0.966 3 D HN 0.562 nan 8.370 nan 0.000 0.476 4 Y N -0.223 120.113 120.300 0.061 0.000 2.361 4 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 4 Y C -0.162 175.787 175.900 0.082 0.000 0.965 4 Y CA -0.678 57.469 58.100 0.079 0.000 1.091 4 Y CB 2.198 40.730 38.460 0.120 0.000 1.182 4 Y HN -0.413 nan 8.280 nan 0.000 0.450 5 T N 3.269 117.925 114.554 0.169 0.000 2.821 5 T HA 0.295 4.645 4.350 0.000 0.000 0.307 5 T C -0.792 173.972 174.700 0.106 0.000 1.034 5 T CA -0.390 61.763 62.100 0.088 0.000 0.953 5 T CB -0.259 68.627 68.868 0.030 0.000 0.968 5 T HN 0.640 nan 8.240 nan 0.000 0.462 6 c N 4.231 122.899 118.600 0.112 0.000 2.184 6 c HA 0.709 5.279 4.570 0.000 0.000 0.328 6 c C 1.758 175.885 174.090 0.063 0.000 1.081 6 c CA -0.205 56.195 56.329 0.118 0.000 1.533 6 c CB -1.167 41.472 42.510 0.215 0.000 1.905 6 c HN 1.246 nan 8.230 nan 0.000 0.439 7 G N 3.499 112.329 108.800 0.050 0.000 2.675 7 G HA2 -0.361 3.600 3.960 0.000 0.000 0.312 7 G HA3 -0.361 3.600 3.960 0.000 0.000 0.312 7 G C 1.266 176.171 174.900 0.008 0.000 1.186 7 G CA 0.928 46.047 45.100 0.033 0.000 0.965 7 G HN 0.754 nan 8.290 nan 0.000 0.548 8 S N 0.869 116.565 115.700 -0.008 0.000 2.512 8 S HA 0.619 5.089 4.470 0.000 0.000 0.216 8 S C 1.149 175.703 174.600 -0.077 0.000 1.006 8 S CA 1.290 59.471 58.200 -0.032 0.000 0.915 8 S CB -0.362 62.824 63.200 -0.023 0.000 0.824 8 S HN 1.759 nan 8.310 nan 0.000 0.497 9 A N 1.011 123.767 122.820 -0.107 0.000 2.401 9 A HA 0.531 4.852 4.320 0.000 0.000 0.259 9 A C 0.002 177.363 177.584 -0.373 0.000 1.103 9 A CA -0.329 51.546 52.037 -0.271 0.000 0.789 9 A CB 0.052 18.875 19.000 -0.296 0.000 1.035 9 A HN 0.522 nan 8.150 nan 0.000 0.491 10 c N 3.865 122.187 118.600 -0.465 0.000 2.319 10 c HA 0.785 5.355 4.570 0.000 0.000 0.323 10 c C -1.373 172.463 174.090 -0.423 0.000 1.277 10 c CA -0.701 55.436 56.329 -0.320 0.000 1.517 10 c CB -1.015 41.402 42.510 -0.155 0.000 2.206 10 c HN 0.685 nan 8.230 nan 0.000 0.486 11 Y N 3.953 124.301 120.300 0.080 0.000 2.409 11 Y HA 0.538 5.089 4.550 0.000 0.000 0.343 11 Y C 0.804 176.791 175.900 0.144 0.000 0.973 11 Y CA -0.396 57.763 58.100 0.099 0.000 1.064 11 Y CB 1.800 40.317 38.460 0.095 0.000 1.207 11 Y HN 0.772 nan 8.280 nan 0.000 0.452 12 S N -0.092 115.767 115.700 0.265 0.000 2.681 12 S HA 0.272 4.742 4.470 0.000 0.000 0.270 12 S C 0.940 175.678 174.600 0.230 0.000 1.209 12 S CA -0.327 57.983 58.200 0.183 0.000 0.988 12 S CB 1.271 64.535 63.200 0.107 0.000 1.006 12 S HN 0.605 nan 8.310 nan 0.000 0.558 13 S N 0.970 116.771 115.700 0.169 0.000 2.382 13 S HA -0.081 4.389 4.470 0.000 0.000 0.228 13 S C 2.097 176.759 174.600 0.104 0.000 1.027 13 S CA 1.439 59.742 58.200 0.172 0.000 0.991 13 S CB -0.690 62.571 63.200 0.102 0.000 0.823 13 S HN 0.716 nan 8.310 nan 0.000 0.469 14 S N 1.765 117.513 115.700 0.080 0.000 2.368 14 S HA -0.110 4.360 4.470 0.000 0.000 0.224 14 S C 1.535 176.167 174.600 0.053 0.000 1.029 14 S CA 1.101 59.332 58.200 0.053 0.000 0.988 14 S CB -0.450 62.778 63.200 0.047 0.000 0.838 14 S HN 0.469 nan 8.310 nan 0.000 0.462 15 D N 1.287 121.739 120.400 0.086 0.000 2.104 15 D HA -0.073 4.567 4.640 0.000 0.000 0.194 15 D C 2.109 178.409 176.300 0.001 0.000 0.994 15 D CA 0.906 54.957 54.000 0.084 0.000 0.830 15 D CB -0.560 40.360 40.800 0.200 0.000 0.959 15 D HN 0.197 nan 8.370 nan 0.000 0.452 16 V N 0.753 120.649 119.914 -0.029 0.000 2.295 16 V HA -0.222 3.898 4.120 0.000 0.000 0.246 16 V C 2.635 178.679 176.094 -0.082 0.000 1.049 16 V CA 1.872 64.089 62.300 -0.138 0.000 1.024 16 V CB -0.561 31.133 31.823 -0.216 0.000 0.648 16 V HN 0.191 nan 8.190 nan 0.000 0.447 17 S N -0.546 115.131 115.700 -0.039 0.000 2.368 17 S HA -0.228 4.243 4.470 0.000 0.000 0.225 17 S C 2.088 176.662 174.600 -0.043 0.000 1.030 17 S CA 2.398 60.571 58.200 -0.045 0.000 0.999 17 S CB -0.390 62.797 63.200 -0.022 0.000 0.844 17 S HN 0.702 nan 8.310 nan 0.000 0.459 18 T N 1.970 116.517 114.554 -0.011 0.000 2.708 18 T HA 0.041 4.391 4.350 0.000 0.000 0.266 18 T C 2.089 176.811 174.700 0.035 0.000 1.037 18 T CA 1.327 63.432 62.100 0.008 0.000 1.146 18 T CB -0.726 68.161 68.868 0.032 0.000 0.865 18 T HN 0.528 nan 8.240 nan 0.000 0.435 19 A N 1.257 124.114 122.820 0.061 0.000 1.877 19 A HA -0.173 4.147 4.320 0.000 0.000 0.216 19 A C 2.293 179.978 177.584 0.168 0.000 1.186 19 A CA 1.909 54.066 52.037 0.198 0.000 0.620 19 A CB -0.833 18.237 19.000 0.116 0.000 0.822 19 A HN 0.559 nan 8.150 nan 0.000 0.443 20 Q N -0.513 119.291 119.800 0.006 0.000 2.096 20 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 20 Q C 2.163 177.950 176.000 -0.354 0.000 0.982 20 Q CA 1.775 57.480 55.803 -0.165 0.000 0.850 20 Q CB -0.359 28.282 28.738 -0.162 0.000 0.901 20 Q HN 0.607 nan 8.270 nan 0.000 0.422 21 A N 0.545 123.234 122.820 -0.218 0.000 1.933 21 A HA -0.109 4.211 4.320 0.000 0.000 0.218 21 A C 2.228 179.679 177.584 -0.223 0.000 1.175 21 A CA 1.660 53.576 52.037 -0.201 0.000 0.628 21 A CB -0.842 18.089 19.000 -0.116 0.000 0.814 21 A HN 0.566 nan 8.150 nan 0.000 0.444 22 A N -0.591 122.107 122.820 -0.204 0.000 1.897 22 A HA 0.197 4.517 4.320 0.000 0.000 0.215 22 A C 2.393 179.575 177.584 -0.670 0.000 1.181 22 A CA 1.761 53.659 52.037 -0.232 0.000 0.620 22 A CB -1.280 17.755 19.000 0.058 0.000 0.821 22 A HN 0.679 nan 8.150 nan 0.000 0.443 23 G N -1.968 106.120 108.800 -1.187 0.000 2.408 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 23 G C 1.551 175.981 174.900 -0.783 0.000 1.150 23 G CA 1.179 45.254 45.100 -1.709 0.000 0.776 23 G HN 0.533 nan 8.290 nan 0.000 0.542 24 Y N 1.437 121.138 120.300 -0.998 0.000 2.242 24 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 24 Y C 2.740 178.427 175.900 -0.354 0.000 1.137 24 Y CA 1.949 59.574 58.100 -0.790 0.000 1.181 24 Y CB -0.044 37.914 38.460 -0.836 0.000 0.989 24 Y HN 0.154 nan 8.280 nan 0.000 0.527 25 K N 0.617 120.832 120.400 -0.307 0.000 2.032 25 K HA -0.152 4.168 4.320 0.000 0.000 0.209 25 K C 1.961 178.397 176.600 -0.273 0.000 1.048 25 K CA 1.957 58.095 56.287 -0.248 0.000 0.927 25 K CB -0.770 31.628 32.500 -0.171 0.000 0.712 25 K HN 0.458 nan 8.250 nan 0.000 0.441 26 L N -0.336 120.712 121.223 -0.291 0.000 2.083 26 L HA -0.184 4.156 4.340 0.000 0.000 0.209 26 L C 2.515 179.274 176.870 -0.185 0.000 1.083 26 L CA 1.698 56.417 54.840 -0.202 0.000 0.752 26 L CB -0.681 41.265 42.059 -0.187 0.000 0.899 26 L HN 0.421 nan 8.230 nan 0.000 0.433 27 H N 0.355 119.235 119.070 -0.317 0.000 2.319 27 H HA -0.238 4.318 4.556 0.000 0.000 0.299 27 H C 2.179 177.279 175.328 -0.380 0.000 1.092 27 H CA 2.171 58.014 56.048 -0.342 0.000 1.302 27 H CB 0.038 29.545 29.762 -0.424 0.000 1.373 27 H HN 0.290 nan 8.280 nan 0.000 0.497 28 E N -0.531 119.274 120.200 -0.659 0.000 2.077 28 E HA -0.166 4.184 4.350 0.000 0.000 0.193 28 E C 0.968 177.342 176.600 -0.376 0.000 0.989 28 E CA 1.445 57.492 56.400 -0.588 0.000 0.800 28 E CB 0.046 29.466 29.700 -0.468 0.000 0.746 28 E HN 0.588 nan 8.360 nan 0.000 0.452 29 D N -1.228 119.005 120.400 -0.279 0.000 2.340 29 D HA 0.076 4.717 4.640 0.000 0.000 0.220 29 D C 0.851 177.057 176.300 -0.157 0.000 1.039 29 D CA 0.874 54.766 54.000 -0.180 0.000 0.866 29 D CB 0.501 41.224 40.800 -0.128 0.000 0.913 29 D HN 0.342 nan 8.370 nan 0.000 0.523 30 G N 1.142 109.820 108.800 -0.203 0.000 2.176 30 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 30 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 30 G C -0.009 174.859 174.900 -0.054 0.000 1.024 30 G CA 0.054 45.074 45.100 -0.133 0.000 0.755 30 G HN 0.362 nan 8.290 nan 0.000 0.507 31 E N -0.024 120.151 120.200 -0.042 0.000 2.222 31 E HA 0.692 5.042 4.350 0.000 0.000 0.272 31 E C 0.325 176.972 176.600 0.079 0.000 0.982 31 E CA -0.082 56.326 56.400 0.014 0.000 0.842 31 E CB 1.543 31.244 29.700 0.002 0.000 1.144 31 E HN 0.433 nan 8.360 nan 0.000 0.397 32 T N -2.110 112.518 114.554 0.123 0.000 2.900 32 T HA 0.654 5.005 4.350 0.000 0.000 0.303 32 T C -0.540 174.295 174.700 0.225 0.000 1.142 32 T CA -0.919 61.310 62.100 0.216 0.000 1.007 32 T CB 1.282 70.266 68.868 0.195 0.000 1.156 32 T HN 0.337 nan 8.240 nan 0.000 0.490 33 V N -2.018 118.099 119.914 0.339 0.000 3.007 33 V HA 1.016 5.136 4.120 0.000 0.000 0.311 33 V C 0.334 176.635 176.094 0.345 0.000 1.120 33 V CA -0.031 62.428 62.300 0.265 0.000 0.980 33 V CB 0.783 32.724 31.823 0.196 0.000 1.033 33 V HN 2.256 nan 8.190 nan 0.000 0.429 34 G N 2.329 111.260 108.800 0.218 0.000 2.699 34 G HA2 0.046 4.007 3.960 0.000 0.000 0.686 34 G HA3 0.046 4.007 3.960 0.000 0.000 0.686 34 G C 0.582 175.606 174.900 0.206 0.000 1.301 34 G CA 0.380 45.656 45.100 0.293 0.000 0.816 34 G HN 2.403 nan 8.290 nan 0.000 0.595 35 S N -0.676 115.134 115.700 0.184 0.000 2.447 35 S HA -0.060 4.410 4.470 0.000 0.000 0.233 35 S C 1.400 176.039 174.600 0.065 0.000 1.006 35 S CA 1.743 60.009 58.200 0.109 0.000 0.957 35 S CB -0.072 63.187 63.200 0.099 0.000 0.773 35 S HN 0.768 nan 8.310 nan 0.000 0.507 36 N N 0.613 119.346 118.700 0.054 0.000 2.251 36 N HA 0.153 4.893 4.740 0.000 0.000 0.217 36 N C -0.938 174.402 175.510 -0.283 0.000 1.124 36 N CA 0.202 53.169 53.050 -0.137 0.000 0.843 36 N CB 0.164 38.553 38.487 -0.164 0.000 1.024 36 N HN 0.262 nan 8.380 nan 0.000 0.501 37 S N 0.867 116.531 115.700 -0.060 0.000 3.484 37 S HA -0.212 4.258 4.470 0.000 0.000 0.384 37 S C -0.783 173.890 174.600 0.122 0.000 0.932 37 S CA 0.479 58.709 58.200 0.050 0.000 1.293 37 S CB -1.557 61.662 63.200 0.032 0.000 0.919 37 S HN 0.347 nan 8.310 nan 0.000 0.540 38 Y N 1.556 122.113 120.300 0.429 0.000 2.299 38 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 38 Y C -1.467 174.800 175.900 0.610 0.000 1.164 38 Y CA -2.092 56.306 58.100 0.497 0.000 1.234 38 Y CB 0.592 39.290 38.460 0.397 0.000 1.219 38 Y HN 0.152 nan 8.280 nan 0.000 0.497 39 P HA 0.202 nan 4.420 nan 0.000 0.281 39 P C -1.275 176.289 177.300 0.441 0.000 1.249 39 P CA -0.116 63.352 63.100 0.613 0.000 0.810 39 P CB 1.516 33.489 31.700 0.456 0.000 1.008 40 H N -1.283 118.018 119.070 0.386 0.000 2.977 40 H HA 0.513 5.069 4.556 0.000 0.000 0.350 40 H C -0.515 174.977 175.328 0.274 0.000 1.238 40 H CA -1.298 54.926 56.048 0.293 0.000 1.124 40 H CB 0.793 30.633 29.762 0.130 0.000 1.866 40 H HN 0.154 nan 8.280 nan 0.000 0.550 41 K N 0.869 121.507 120.400 0.396 0.000 2.484 41 K HA 0.010 4.331 4.320 0.000 0.000 0.280 41 K C -1.304 175.373 176.600 0.128 0.000 1.013 41 K CA 0.079 56.377 56.287 0.019 0.000 1.029 41 K CB 0.104 32.585 32.500 -0.031 0.000 0.902 41 K HN 0.628 nan 8.250 nan 0.000 0.481 42 Y N 4.702 124.889 120.300 -0.189 0.000 2.356 42 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 42 Y C 0.323 176.141 175.900 -0.137 0.000 0.958 42 Y CA -0.633 57.390 58.100 -0.128 0.000 1.196 42 Y CB 0.780 39.139 38.460 -0.169 0.000 1.137 42 Y HN 0.644 nan 8.280 nan 0.000 0.485 43 N N 3.892 122.156 118.700 -0.728 0.000 2.467 43 N HA -0.110 4.630 4.740 0.000 0.000 0.184 43 N C -0.024 175.080 175.510 -0.677 0.000 1.106 43 N CA 0.584 53.220 53.050 -0.689 0.000 0.892 43 N CB -0.175 37.766 38.487 -0.911 0.000 0.969 43 N HN 0.754 nan 8.380 nan 0.000 0.454 44 N N 0.182 118.237 118.700 -1.075 0.000 2.738 44 N HA -0.219 4.521 4.740 0.000 0.000 0.249 44 N C -0.031 175.272 175.510 -0.344 0.000 1.047 44 N CA 0.141 52.847 53.050 -0.572 0.000 0.707 44 N CB -1.531 36.936 38.487 -0.034 0.000 0.937 44 N HN 0.184 nan 8.380 nan 0.000 0.545 45 Y N 0.014 120.129 120.300 -0.308 0.000 2.274 45 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 45 Y C 2.044 177.814 175.900 -0.217 0.000 1.145 45 Y CA 1.364 59.353 58.100 -0.186 0.000 1.203 45 Y CB -0.184 38.209 38.460 -0.112 0.000 0.984 45 Y HN 0.324 nan 8.280 nan 0.000 0.533 46 E N -0.567 119.531 120.200 -0.169 0.000 2.265 46 E HA 0.029 4.379 4.350 0.000 0.000 0.196 46 E C 1.738 178.003 176.600 -0.559 0.000 0.996 46 E CA 0.902 57.029 56.400 -0.455 0.000 0.832 46 E CB -0.491 28.614 29.700 -0.991 0.000 0.756 46 E HN 0.422 nan 8.360 nan 0.000 0.491 47 G N 0.394 108.935 108.800 -0.432 0.000 2.272 47 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 47 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 47 G C -0.304 174.380 174.900 -0.360 0.000 1.067 47 G CA -0.152 44.765 45.100 -0.306 0.000 0.902 47 G HN 0.106 nan 8.290 nan 0.000 0.500 48 F N 0.195 119.926 119.950 -0.365 0.000 2.459 48 F HA 0.352 4.879 4.527 0.000 0.000 0.346 48 F C 0.954 176.352 175.800 -0.671 0.000 1.128 48 F CA -0.914 56.740 58.000 -0.576 0.000 1.268 48 F CB 0.630 39.051 39.000 -0.966 0.000 1.161 48 F HN -0.015 nan 8.300 nan 0.000 0.583 49 D N 2.885 123.159 120.400 -0.209 0.000 2.522 49 D HA 0.157 4.797 4.640 0.000 0.000 0.218 49 D C -0.595 175.671 176.300 -0.057 0.000 1.149 49 D CA 0.002 53.929 54.000 -0.121 0.000 0.981 49 D CB -0.471 40.319 40.800 -0.018 0.000 1.041 49 D HN 0.016 nan 8.370 nan 0.000 0.518 50 F N 0.329 120.307 119.950 0.046 0.000 2.399 50 F HA 0.128 4.655 4.527 0.000 0.000 0.342 50 F C 1.947 177.788 175.800 0.067 0.000 1.106 50 F CA -0.743 57.258 58.000 0.003 0.000 1.196 50 F CB 1.130 40.052 39.000 -0.130 0.000 1.163 50 F HN 0.057 nan 8.300 nan 0.000 0.547 51 S N 0.476 116.335 115.700 0.265 0.000 2.558 51 S HA 0.096 4.566 4.470 0.000 0.000 0.217 51 S C 0.321 175.021 174.600 0.167 0.000 0.975 51 S CA -0.026 58.277 58.200 0.171 0.000 0.912 51 S CB -0.214 63.056 63.200 0.117 0.000 0.776 51 S HN 0.411 nan 8.310 nan 0.000 0.526 52 V N -0.684 119.361 119.914 0.217 0.000 2.769 52 V HA 0.675 4.796 4.120 0.000 0.000 0.312 52 V C -0.037 176.221 176.094 0.274 0.000 1.058 52 V CA -1.028 61.389 62.300 0.194 0.000 0.952 52 V CB 1.615 33.526 31.823 0.146 0.000 1.019 52 V HN 0.050 nan 8.190 nan 0.000 0.445 53 S N 2.424 118.208 115.700 0.141 0.000 2.603 53 S HA 0.437 4.907 4.470 0.000 0.000 0.268 53 S C 0.591 175.078 174.600 -0.190 0.000 1.317 53 S CA -0.047 58.179 58.200 0.044 0.000 1.012 53 S CB 0.969 64.175 63.200 0.010 0.000 0.926 53 S HN 1.370 nan 8.310 nan 0.000 0.539 54 S N 2.004 117.431 115.700 -0.454 0.000 2.634 54 S HA 0.435 4.905 4.470 0.000 0.000 0.261 54 S C -2.589 171.775 174.600 -0.393 0.000 1.271 54 S CA -1.119 56.538 58.200 -0.904 0.000 0.985 54 S CB -0.477 62.274 63.200 -0.748 0.000 0.968 54 S HN 0.553 nan 8.310 nan 0.000 0.568 55 P HA 0.299 nan 4.420 nan 0.000 0.277 55 P C -1.371 175.550 177.300 -0.631 0.000 1.240 55 P CA -0.267 62.527 63.100 -0.509 0.000 0.798 55 P CB 0.169 31.677 31.700 -0.320 0.000 0.979 56 Y N 0.638 120.702 120.300 -0.393 0.000 2.453 56 Y HA 0.501 5.051 4.550 0.000 0.000 0.326 56 Y C 0.132 175.551 175.900 -0.801 0.000 1.186 56 Y CA -0.216 57.641 58.100 -0.406 0.000 1.200 56 Y CB 1.188 39.574 38.460 -0.124 0.000 1.247 56 Y HN 0.291 nan 8.280 nan 0.000 0.482 57 Y N -0.331 119.756 120.300 -0.356 0.000 2.457 57 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 57 Y C -0.559 174.958 175.900 -0.637 0.000 0.994 57 Y CA -1.505 56.270 58.100 -0.542 0.000 1.031 57 Y CB 1.948 39.861 38.460 -0.912 0.000 1.246 57 Y HN 0.553 nan 8.280 nan 0.000 0.449 58 E N 2.976 123.025 120.200 -0.252 0.000 2.204 58 E HA 0.389 4.739 4.350 0.000 0.000 0.276 58 E C -1.403 175.213 176.600 0.026 0.000 0.974 58 E CA -0.820 55.423 56.400 -0.263 0.000 0.815 58 E CB 2.590 32.100 29.700 -0.317 0.000 1.119 58 E HN 0.694 nan 8.360 nan 0.000 0.393 59 W N 3.751 124.916 121.300 -0.226 0.000 3.259 59 W HA 0.332 4.992 4.660 0.001 0.000 0.331 59 W C -3.119 173.194 176.519 -0.342 0.000 1.144 59 W CA -2.468 54.785 57.345 -0.153 0.000 1.227 59 W CB 2.082 31.640 29.460 0.164 0.000 1.371 59 W HN 0.415 nan 8.180 nan 0.000 0.491 60 P HA 0.165 nan 4.420 nan 0.000 0.271 60 P C -0.623 176.179 177.300 -0.829 0.000 1.216 60 P CA 0.383 62.829 63.100 -1.090 0.000 0.771 60 P CB 1.074 31.850 31.700 -1.541 0.000 0.864 61 I N 3.801 124.061 120.570 -0.517 0.000 2.418 61 I HA 0.303 4.473 4.170 0.000 0.000 0.287 61 I C -1.102 174.864 176.117 -0.252 0.000 1.008 61 I CA -1.019 60.045 61.300 -0.393 0.000 1.104 61 I CB 0.691 38.360 38.000 -0.552 0.000 1.264 61 I HN 0.099 nan 8.210 nan 0.000 0.438 62 L N 6.924 128.092 121.223 -0.093 0.000 2.292 62 L HA 0.326 4.667 4.340 0.000 0.000 0.284 62 L C 1.559 178.567 176.870 0.230 0.000 1.065 62 L CA -0.390 54.481 54.840 0.052 0.000 0.806 62 L CB 1.727 43.812 42.059 0.045 0.000 1.175 62 L HN 0.768 nan 8.230 nan 0.000 0.431 63 S N 0.136 115.987 115.700 0.252 0.000 2.400 63 S HA -0.198 4.272 4.470 0.000 0.000 0.232 63 S C 1.850 176.505 174.600 0.092 0.000 1.025 63 S CA 1.153 59.453 58.200 0.168 0.000 0.993 63 S CB -0.402 62.806 63.200 0.013 0.000 0.808 63 S HN 0.820 nan 8.310 nan 0.000 0.478 64 S N 0.922 116.671 115.700 0.081 0.000 2.469 64 S HA 0.267 4.737 4.470 0.000 0.000 0.238 64 S C 1.817 176.457 174.600 0.067 0.000 0.998 64 S CA 0.897 59.131 58.200 0.056 0.000 0.957 64 S CB -1.040 62.189 63.200 0.049 0.000 0.764 64 S HN 1.571 nan 8.310 nan 0.000 0.514 65 G N 0.606 109.466 108.800 0.101 0.000 2.195 65 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 65 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 65 G C -0.288 174.659 174.900 0.079 0.000 0.984 65 G CA 0.133 45.291 45.100 0.096 0.000 0.633 65 G HN 0.555 nan 8.290 nan 0.000 0.525 66 D N 0.137 120.581 120.400 0.073 0.000 2.344 66 D HA 0.466 5.107 4.640 0.000 0.000 0.244 66 D C 0.681 177.032 176.300 0.086 0.000 1.134 66 D CA -0.102 53.939 54.000 0.069 0.000 0.930 66 D CB 1.831 42.666 40.800 0.058 0.000 1.175 66 D HN 0.101 nan 8.370 nan 0.000 0.437 67 V N 2.304 122.280 119.914 0.103 0.000 2.498 67 V HA -0.023 4.098 4.120 0.000 0.000 0.279 67 V C 0.075 176.269 176.094 0.167 0.000 1.048 67 V CA -0.656 61.744 62.300 0.167 0.000 0.967 67 V CB 0.545 32.483 31.823 0.192 0.000 0.988 67 V HN 0.383 nan 8.190 nan 0.000 0.473 68 Y N 4.438 124.725 120.300 -0.022 0.000 2.811 68 Y HA 0.096 4.646 4.550 0.000 0.000 0.334 68 Y C 1.217 177.137 175.900 0.034 0.000 1.247 68 Y CA 0.560 58.561 58.100 -0.166 0.000 1.526 68 Y CB 0.864 38.912 38.460 -0.686 0.000 1.284 68 Y HN 0.719 nan 8.280 nan 0.000 0.586 69 S N 2.449 117.790 115.700 -0.598 0.000 2.977 69 S HA 0.436 4.906 4.470 0.000 0.000 0.250 69 S C 0.811 175.089 174.600 -0.538 0.000 1.005 69 S CA -0.145 57.825 58.200 -0.384 0.000 1.081 69 S CB 0.075 63.194 63.200 -0.135 0.000 1.018 69 S HN 1.586 nan 8.310 nan 0.000 0.539 70 G N 0.257 108.346 108.800 -1.186 0.000 2.195 70 G HA2 -0.135 3.825 3.960 0.000 0.000 0.224 70 G HA3 -0.135 3.825 3.960 0.000 0.000 0.224 70 G C 0.709 175.454 174.900 -0.257 0.000 0.990 70 G CA -0.028 44.746 45.100 -0.542 0.000 0.639 70 G HN 1.044 nan 8.290 nan 0.000 0.514 71 G N 0.213 108.835 108.800 -0.298 0.000 2.803 71 G HA2 0.417 4.377 3.960 0.000 0.000 0.177 71 G HA3 0.417 4.377 3.960 0.000 0.000 0.177 71 G C 0.592 175.644 174.900 0.255 0.000 1.629 71 G CA 0.869 45.980 45.100 0.019 0.000 1.077 71 G HN 1.090 nan 8.290 nan 0.000 0.556 72 S N 1.551 117.377 115.700 0.209 0.000 2.455 72 S HA 0.322 4.792 4.470 0.000 0.000 0.278 72 S C -0.577 174.141 174.600 0.197 0.000 1.216 72 S CA -1.109 57.202 58.200 0.185 0.000 1.055 72 S CB 1.188 64.448 63.200 0.100 0.000 0.939 72 S HN 0.370 nan 8.310 nan 0.000 0.494 73 P HA 0.133 nan 4.420 nan 0.000 0.221 73 P C 0.940 178.108 177.300 -0.219 0.000 1.150 73 P CA 0.947 63.839 63.100 -0.346 0.000 0.800 73 P CB -0.433 30.969 31.700 -0.497 0.000 0.787 74 G N 0.128 108.893 108.800 -0.059 0.000 2.693 74 G HA2 -0.117 3.843 3.960 0.000 0.000 0.226 74 G HA3 -0.117 3.843 3.960 0.000 0.000 0.226 74 G C 0.834 175.748 174.900 0.023 0.000 1.354 74 G CA 0.026 45.117 45.100 -0.015 0.000 0.873 74 G HN 0.391 nan 8.290 nan 0.000 0.562 75 A N -0.899 121.959 122.820 0.062 0.000 2.147 75 A HA 0.416 4.736 4.320 0.000 0.000 0.211 75 A C 0.749 178.398 177.584 0.109 0.000 1.160 75 A CA 1.700 53.823 52.037 0.144 0.000 0.781 75 A CB 0.012 19.091 19.000 0.133 0.000 0.842 75 A HN 0.662 nan 8.150 nan 0.000 0.475 76 D N 0.436 120.850 120.400 0.023 0.000 2.181 76 D HA 0.564 5.205 4.640 0.000 0.000 0.248 76 D C -0.162 176.014 176.300 -0.206 0.000 1.020 76 D CA -0.117 53.856 54.000 -0.045 0.000 0.891 76 D CB 1.036 41.852 40.800 0.026 0.000 1.187 76 D HN 0.037 nan 8.370 nan 0.000 0.443 77 R N 0.261 120.601 120.500 -0.267 0.000 2.725 77 R HA 0.503 4.843 4.340 0.000 0.000 0.277 77 R C -0.798 175.266 176.300 -0.394 0.000 0.987 77 R CA -0.966 54.909 56.100 -0.374 0.000 0.901 77 R CB 1.817 31.851 30.300 -0.443 0.000 1.207 77 R HN 0.344 nan 8.270 nan 0.000 0.463 78 V N -0.938 118.793 119.914 -0.305 0.000 2.547 78 V HA 0.710 4.830 4.120 0.000 0.000 0.299 78 V C -0.024 175.930 176.094 -0.233 0.000 1.040 78 V CA -0.812 61.335 62.300 -0.255 0.000 0.913 78 V CB 1.917 33.679 31.823 -0.101 0.000 0.992 78 V HN 0.350 nan 8.190 nan 0.000 0.449 79 V N 6.035 125.738 119.914 -0.352 0.000 2.448 79 V HA 0.694 4.814 4.120 0.000 0.000 0.295 79 V C -0.318 175.618 176.094 -0.263 0.000 1.025 79 V CA -0.276 61.744 62.300 -0.467 0.000 0.859 79 V CB 0.976 32.320 31.823 -0.798 0.000 0.988 79 V HN 0.983 nan 8.190 nan 0.000 0.431 80 F N 2.967 122.844 119.950 -0.122 0.000 2.620 80 F HA 0.879 5.406 4.527 0.000 0.000 0.320 80 F C -0.294 175.584 175.800 0.130 0.000 1.069 80 F CA -1.092 56.886 58.000 -0.036 0.000 0.953 80 F CB 1.390 40.375 39.000 -0.025 0.000 1.322 80 F HN 0.485 nan 8.300 nan 0.000 0.479 81 N N -0.656 118.261 118.700 0.363 0.000 2.813 81 N HA 0.259 4.999 4.740 0.000 0.000 0.320 81 N C 0.275 176.048 175.510 0.439 0.000 1.315 81 N CA -0.547 52.684 53.050 0.302 0.000 0.871 81 N CB 0.093 38.663 38.487 0.138 0.000 1.241 81 N HN 0.649 nan 8.380 nan 0.000 0.602 82 E N -0.566 119.838 120.200 0.341 0.000 2.265 82 E HA -0.061 4.289 4.350 0.000 0.000 0.196 82 E C 0.134 176.939 176.600 0.341 0.000 0.996 82 E CA 0.768 57.402 56.400 0.390 0.000 0.832 82 E CB -0.331 29.536 29.700 0.278 0.000 0.756 82 E HN 0.491 nan 8.360 nan 0.000 0.491 83 N N 1.164 119.966 118.700 0.170 0.000 2.336 83 N HA -0.066 4.675 4.740 0.000 0.000 0.189 83 N C 0.175 175.584 175.510 -0.168 0.000 1.113 83 N CA 0.104 53.173 53.050 0.032 0.000 0.858 83 N CB -0.043 38.455 38.487 0.019 0.000 0.970 83 N HN 0.060 nan 8.380 nan 0.000 0.471 84 N N 1.002 119.539 118.700 -0.271 0.000 2.780 84 N HA -0.202 4.538 4.740 0.000 0.000 0.248 84 N C -1.134 174.213 175.510 -0.271 0.000 1.102 84 N CA 0.520 53.192 53.050 -0.630 0.000 0.697 84 N CB -1.382 36.327 38.487 -1.298 0.000 1.028 84 N HN 0.427 nan 8.380 nan 0.000 0.554 85 Q N 0.050 119.803 119.800 -0.077 0.000 2.230 85 Q HA 0.439 4.779 4.340 0.000 0.000 0.253 85 Q C -0.129 175.870 176.000 -0.001 0.000 0.919 85 Q CA -0.984 54.795 55.803 -0.040 0.000 0.908 85 Q CB 1.528 30.266 28.738 0.001 0.000 1.245 85 Q HN 0.319 nan 8.270 nan 0.000 0.437 86 L N 1.866 123.067 121.223 -0.037 0.000 2.361 86 L HA 0.222 4.562 4.340 0.000 0.000 0.278 86 L C 0.396 177.190 176.870 -0.127 0.000 1.113 86 L CA 0.624 55.423 54.840 -0.068 0.000 0.849 86 L CB 0.677 42.686 42.059 -0.082 0.000 1.155 86 L HN 0.850 nan 8.230 nan 0.000 0.452 87 A N 3.761 126.414 122.820 -0.277 0.000 1.943 87 A HA 0.631 4.951 4.320 0.000 0.000 0.213 87 A C 0.959 178.186 177.584 -0.595 0.000 1.181 87 A CA 0.922 52.614 52.037 -0.576 0.000 0.653 87 A CB -0.470 17.826 19.000 -1.172 0.000 0.833 87 A HN 0.984 nan 8.150 nan 0.000 0.451 88 G N -2.721 105.762 108.800 -0.528 0.000 2.322 88 G HA2 0.441 4.402 3.960 0.000 0.000 0.295 88 G HA3 0.441 4.402 3.960 0.000 0.000 0.295 88 G C -1.838 172.815 174.900 -0.412 0.000 1.369 88 G CA -0.017 44.880 45.100 -0.338 0.000 0.821 88 G HN 0.538 nan 8.290 nan 0.000 0.536 89 V N 1.301 120.993 119.914 -0.370 0.000 2.444 89 V HA 0.673 4.793 4.120 0.000 0.000 0.294 89 V C 0.368 176.272 176.094 -0.316 0.000 1.022 89 V CA -0.529 61.519 62.300 -0.420 0.000 0.850 89 V CB 0.868 32.345 31.823 -0.578 0.000 0.992 89 V HN 0.893 nan 8.190 nan 0.000 0.426 90 I N 1.582 121.937 120.570 -0.359 0.000 3.067 90 I HA 0.970 5.140 4.170 0.000 0.000 0.312 90 I C -0.402 175.659 176.117 -0.094 0.000 1.073 90 I CA -0.535 60.597 61.300 -0.281 0.000 1.016 90 I CB 2.639 40.358 38.000 -0.469 0.000 1.227 90 I HN 0.557 nan 8.210 nan 0.000 0.456 91 T N -0.743 113.876 114.554 0.107 0.000 2.889 91 T HA 0.378 4.728 4.350 0.000 0.000 0.315 91 T C 0.016 174.818 174.700 0.170 0.000 1.291 91 T CA -0.388 61.804 62.100 0.154 0.000 1.028 91 T CB 1.298 70.231 68.868 0.107 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.444 120.590 119.070 0.128 0.000 2.512 92 H HA 0.175 4.731 4.556 0.000 0.000 0.279 92 H C 0.738 176.070 175.328 0.005 0.000 0.999 92 H CA 0.645 56.663 56.048 -0.051 0.000 1.283 92 H CB 0.107 29.785 29.762 -0.140 0.000 1.421 92 H HN 0.489 nan 8.280 nan 0.000 0.554 93 T N 0.495 115.138 114.554 0.149 0.000 2.829 93 T HA 0.251 4.601 4.350 0.000 0.000 0.293 93 T C 1.181 175.933 174.700 0.087 0.000 0.970 93 T CA 0.909 63.067 62.100 0.097 0.000 1.168 93 T CB 0.374 69.290 68.868 0.081 0.000 0.911 93 T HN 0.625 nan 8.240 nan 0.000 0.535 94 G N 1.859 110.700 108.800 0.068 0.000 2.157 94 G HA2 0.021 3.982 3.960 0.000 0.000 0.248 94 G HA3 0.021 3.982 3.960 0.000 0.000 0.248 94 G C 0.094 175.037 174.900 0.072 0.000 0.979 94 G CA -0.121 45.016 45.100 0.063 0.000 0.650 94 G HN 1.150 nan 8.290 nan 0.000 0.529 95 A N -0.370 122.498 122.820 0.079 0.000 2.384 95 A HA 0.948 5.269 4.320 0.000 0.000 0.312 95 A C 0.364 177.977 177.584 0.049 0.000 1.113 95 A CA 0.545 52.631 52.037 0.082 0.000 0.779 95 A CB 1.365 20.437 19.000 0.120 0.000 1.307 95 A HN 1.796 nan 8.150 nan 0.000 0.436 96 S N 0.305 116.029 115.700 0.039 0.000 2.578 96 S HA 0.703 5.173 4.470 0.000 0.000 0.283 96 S C 0.853 175.453 174.600 -0.001 0.000 1.195 96 S CA 0.173 58.381 58.200 0.014 0.000 1.050 96 S CB 0.868 64.076 63.200 0.013 0.000 1.012 96 S HN 2.676 nan 8.310 nan 0.000 0.511 97 G N 2.681 111.466 108.800 -0.025 0.000 2.596 97 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 97 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 97 G C 0.308 175.153 174.900 -0.092 0.000 1.240 97 G CA 0.587 45.660 45.100 -0.046 0.000 0.985 97 G HN 0.971 nan 8.290 nan 0.000 0.555 98 N N 1.864 120.520 118.700 -0.074 0.000 2.279 98 N HA 0.143 4.883 4.740 0.000 0.000 0.226 98 N C 0.350 175.851 175.510 -0.015 0.000 1.126 98 N CA 0.171 53.151 53.050 -0.117 0.000 0.846 98 N CB -0.293 38.172 38.487 -0.038 0.000 1.050 98 N HN 0.461 nan 8.380 nan 0.000 0.502 99 N N -0.175 118.536 118.700 0.018 0.000 2.424 99 N HA 0.195 4.935 4.740 0.000 0.000 0.257 99 N C -0.733 174.783 175.510 0.009 0.000 1.250 99 N CA 0.308 53.406 53.050 0.080 0.000 0.946 99 N CB 0.488 39.033 38.487 0.097 0.000 1.175 99 N HN -0.003 nan 8.380 nan 0.000 0.477 100 F N -0.707 119.398 119.950 0.257 0.000 2.579 100 F HA 0.522 5.050 4.527 0.001 0.000 0.324 100 F C 0.310 176.333 175.800 0.371 0.000 1.058 100 F CA -0.954 57.189 58.000 0.239 0.000 0.944 100 F CB 1.519 40.688 39.000 0.282 0.000 1.245 100 F HN 0.123 nan 8.300 nan 0.000 0.477 101 V N -2.140 118.060 119.914 0.476 0.000 2.914 101 V HA 0.955 5.075 4.120 0.000 0.000 0.314 101 V C -0.485 175.676 176.094 0.112 0.000 1.084 101 V CA -0.993 61.520 62.300 0.356 0.000 0.963 101 V CB 0.755 32.702 31.823 0.207 0.000 1.025 101 V HN 0.900 nan 8.190 nan 0.000 0.432 102 E N 0.722 120.873 120.200 -0.083 0.000 2.343 102 E HA 0.510 4.860 4.350 0.000 0.000 0.269 102 E C -0.097 176.463 176.600 -0.066 0.000 1.047 102 E CA -0.217 56.020 56.400 -0.271 0.000 0.874 102 E CB 0.968 30.431 29.700 -0.394 0.000 1.033 102 E HN 1.109 nan 8.360 nan 0.000 0.409 103 c N 2.300 120.876 118.600 -0.039 0.000 2.539 103 c HA 0.691 5.261 4.570 0.000 0.000 0.392 103 c C 1.305 175.452 174.090 0.094 0.000 1.269 103 c CA 0.096 56.464 56.329 0.065 0.000 2.250 103 c CB 0.184 42.767 42.510 0.122 0.000 2.584 103 c HN 0.934 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.601 114.554 0.079 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.122 62.100 0.037 0.000 1.349 104 T CB 0.000 68.879 68.868 0.018 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658