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 1i0x_1_C 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 c N 1.953 120.545 118.600 -0.014 0.000 2.158 2 c HA 0.353 4.923 4.570 -0.000 0.000 0.350 2 c C 1.071 175.136 174.090 -0.042 0.000 1.064 2 c CA -0.481 55.846 56.329 -0.003 0.000 1.507 2 c CB -1.493 41.011 42.510 -0.011 0.000 1.934 2 c HN 0.757 nan 8.230 nan 0.000 0.479 3 D N 0.572 120.934 120.400 -0.063 0.000 2.264 3 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 3 D C -0.126 175.842 176.300 -0.554 0.000 0.966 3 D CA 1.584 55.408 54.000 -0.293 0.000 0.864 3 D CB 0.290 40.917 40.800 -0.288 0.000 0.933 3 D HN 0.631 nan 8.370 nan 0.000 0.499 4 Y N -0.922 119.419 120.300 0.067 0.000 2.504 4 Y HA 0.300 4.850 4.550 -0.000 0.000 0.344 4 Y C -0.233 175.726 175.900 0.098 0.000 1.023 4 Y CA -0.852 57.297 58.100 0.083 0.000 1.020 4 Y CB 2.269 40.794 38.460 0.108 0.000 1.282 4 Y HN -0.438 nan 8.280 nan 0.000 0.454 5 T N 2.154 116.837 114.554 0.216 0.000 2.864 5 T HA 0.334 4.684 4.350 -0.000 0.000 0.299 5 T C -1.094 173.688 174.700 0.136 0.000 1.011 5 T CA -0.453 61.718 62.100 0.118 0.000 0.975 5 T CB 0.193 69.090 68.868 0.048 0.000 0.962 5 T HN 0.648 nan 8.240 nan 0.000 0.448 6 c N 4.124 122.813 118.600 0.148 0.000 2.203 6 c HA 0.732 5.302 4.570 -0.000 0.000 0.325 6 c C 1.733 175.876 174.090 0.089 0.000 1.156 6 c CA 0.239 56.660 56.329 0.152 0.000 1.597 6 c CB -1.061 41.604 42.510 0.258 0.000 2.148 6 c HN 1.276 nan 8.230 nan 0.000 0.472 7 G N 4.296 113.140 108.800 0.073 0.000 2.687 7 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.303 7 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.303 7 G C 1.015 175.930 174.900 0.024 0.000 1.209 7 G CA 0.685 45.816 45.100 0.051 0.000 0.968 7 G HN 0.636 nan 8.290 nan 0.000 0.549 8 S N 1.711 117.413 115.700 0.003 0.000 2.559 8 S HA 0.264 4.734 4.470 -0.000 0.000 0.226 8 S C 0.339 174.898 174.600 -0.068 0.000 1.000 8 S CA -0.210 57.977 58.200 -0.022 0.000 0.948 8 S CB 0.217 63.407 63.200 -0.016 0.000 0.870 8 S HN 0.561 nan 8.310 nan 0.000 0.497 9 N N 1.999 120.638 118.700 -0.101 0.000 2.422 9 N HA 0.178 4.918 4.740 -0.000 0.000 0.264 9 N C -0.618 174.654 175.510 -0.397 0.000 1.063 9 N CA -0.073 52.814 53.050 -0.271 0.000 0.959 9 N CB 1.102 39.398 38.487 -0.318 0.000 1.087 9 N HN 0.212 nan 8.380 nan 0.000 0.483 10 c N 4.944 123.308 118.600 -0.394 0.000 2.347 10 c HA 0.511 5.081 4.570 -0.000 0.000 0.353 10 c C -0.962 172.891 174.090 -0.395 0.000 1.273 10 c CA -0.483 55.682 56.329 -0.275 0.000 1.861 10 c CB -1.686 40.743 42.510 -0.136 0.000 2.420 10 c HN 0.552 nan 8.230 nan 0.000 0.542 11 Y N 3.987 124.336 120.300 0.081 0.000 2.425 11 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 11 Y C 0.681 176.659 175.900 0.131 0.000 0.969 11 Y CA -0.420 57.741 58.100 0.102 0.000 1.052 11 Y CB 1.883 40.412 38.460 0.115 0.000 1.215 11 Y HN 0.803 nan 8.280 nan 0.000 0.451 12 S N -0.100 115.760 115.700 0.267 0.000 2.693 12 S HA 0.301 4.771 4.470 -0.000 0.000 0.276 12 S C 0.901 175.631 174.600 0.216 0.000 1.192 12 S CA -0.414 57.891 58.200 0.175 0.000 0.994 12 S CB 1.523 64.786 63.200 0.106 0.000 1.012 12 S HN 0.605 nan 8.310 nan 0.000 0.550 13 S N 1.193 116.990 115.700 0.162 0.000 2.400 13 S HA -0.093 4.377 4.470 -0.000 0.000 0.232 13 S C 2.049 176.714 174.600 0.109 0.000 1.025 13 S CA 1.524 59.829 58.200 0.175 0.000 0.993 13 S CB -0.654 62.608 63.200 0.103 0.000 0.808 13 S HN 0.731 nan 8.310 nan 0.000 0.478 14 S N 1.509 117.259 115.700 0.083 0.000 2.368 14 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 14 S C 1.535 176.171 174.600 0.061 0.000 1.029 14 S CA 1.017 59.251 58.200 0.056 0.000 0.988 14 S CB -0.396 62.832 63.200 0.047 0.000 0.838 14 S HN 0.481 nan 8.310 nan 0.000 0.462 15 D N 1.183 121.642 120.400 0.098 0.000 2.117 15 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 15 D C 2.059 178.375 176.300 0.027 0.000 0.987 15 D CA 0.849 54.911 54.000 0.104 0.000 0.829 15 D CB -0.434 40.501 40.800 0.226 0.000 0.961 15 D HN 0.205 nan 8.370 nan 0.000 0.460 16 V N 0.869 120.789 119.914 0.011 0.000 2.358 16 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 16 V C 2.528 178.588 176.094 -0.056 0.000 1.047 16 V CA 1.562 63.812 62.300 -0.083 0.000 1.035 16 V CB -0.473 31.283 31.823 -0.111 0.000 0.658 16 V HN 0.126 nan 8.190 nan 0.000 0.452 17 S N -0.304 115.382 115.700 -0.023 0.000 2.382 17 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 17 S C 2.088 176.657 174.600 -0.052 0.000 1.027 17 S CA 1.927 60.099 58.200 -0.046 0.000 0.991 17 S CB -0.397 62.786 63.200 -0.029 0.000 0.823 17 S HN 0.686 nan 8.310 nan 0.000 0.469 18 T N 2.341 116.886 114.554 -0.014 0.000 2.708 18 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 18 T C 2.159 176.870 174.700 0.019 0.000 1.037 18 T CA 1.252 63.353 62.100 0.002 0.000 1.146 18 T CB -0.491 68.397 68.868 0.034 0.000 0.865 18 T HN 0.462 nan 8.240 nan 0.000 0.435 19 A N 1.171 124.024 122.820 0.055 0.000 1.877 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 19 A C 2.287 179.899 177.584 0.047 0.000 1.186 19 A CA 1.873 54.025 52.037 0.191 0.000 0.620 19 A CB -0.800 18.301 19.000 0.169 0.000 0.822 19 A HN 0.556 nan 8.150 nan 0.000 0.443 20 Q N -0.523 119.235 119.800 -0.070 0.000 2.096 20 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 20 Q C 2.190 177.917 176.000 -0.455 0.000 0.982 20 Q CA 1.750 57.394 55.803 -0.265 0.000 0.850 20 Q CB -0.354 28.252 28.738 -0.220 0.000 0.901 20 Q HN 0.608 nan 8.270 nan 0.000 0.422 21 A N 0.602 123.253 122.820 -0.283 0.000 1.933 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 21 A C 2.244 179.660 177.584 -0.280 0.000 1.175 21 A CA 1.703 53.592 52.037 -0.247 0.000 0.628 21 A CB -0.895 18.017 19.000 -0.146 0.000 0.814 21 A HN 0.565 nan 8.150 nan 0.000 0.444 22 A N -0.565 122.084 122.820 -0.286 0.000 1.898 22 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 22 A C 2.406 179.523 177.584 -0.778 0.000 1.181 22 A CA 1.838 53.683 52.037 -0.321 0.000 0.620 22 A CB -1.324 17.655 19.000 -0.036 0.000 0.819 22 A HN 0.696 nan 8.150 nan 0.000 0.442 23 G N -1.954 106.019 108.800 -1.378 0.000 2.402 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 23 G C 1.559 176.020 174.900 -0.731 0.000 1.162 23 G CA 1.196 45.282 45.100 -1.689 0.000 0.777 23 G HN 0.537 nan 8.290 nan 0.000 0.539 24 Y N 1.528 121.254 120.300 -0.957 0.000 2.224 24 Y HA -0.083 4.466 4.550 -0.000 0.000 0.289 24 Y C 2.750 178.444 175.900 -0.343 0.000 1.146 24 Y CA 2.006 59.674 58.100 -0.720 0.000 1.182 24 Y CB -0.067 37.919 38.460 -0.791 0.000 0.983 24 Y HN 0.171 nan 8.280 nan 0.000 0.524 25 K N 0.615 120.827 120.400 -0.314 0.000 2.032 25 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 25 K C 1.957 178.393 176.600 -0.274 0.000 1.048 25 K CA 2.027 58.166 56.287 -0.247 0.000 0.927 25 K CB -0.820 31.579 32.500 -0.167 0.000 0.712 25 K HN 0.466 nan 8.250 nan 0.000 0.441 26 L N -0.381 120.683 121.223 -0.265 0.000 2.046 26 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 26 L C 2.564 179.333 176.870 -0.168 0.000 1.077 26 L CA 1.808 56.550 54.840 -0.164 0.000 0.747 26 L CB -0.630 41.369 42.059 -0.099 0.000 0.896 26 L HN 0.422 nan 8.230 nan 0.000 0.432 27 H N 0.111 118.994 119.070 -0.312 0.000 2.353 27 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 27 H C 2.197 177.274 175.328 -0.418 0.000 1.090 27 H CA 2.087 57.926 56.048 -0.349 0.000 1.327 27 H CB 0.076 29.587 29.762 -0.418 0.000 1.383 27 H HN 0.316 nan 8.280 nan 0.000 0.508 28 E N -0.368 119.411 120.200 -0.701 0.000 2.118 28 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 28 E C 0.913 177.284 176.600 -0.382 0.000 0.992 28 E CA 1.469 57.499 56.400 -0.616 0.000 0.804 28 E CB 0.020 29.391 29.700 -0.549 0.000 0.741 28 E HN 0.571 nan 8.360 nan 0.000 0.458 29 D N -0.920 119.305 120.400 -0.292 0.000 2.340 29 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 29 D C 0.878 177.081 176.300 -0.161 0.000 1.039 29 D CA 0.912 54.802 54.000 -0.184 0.000 0.866 29 D CB 0.455 41.178 40.800 -0.129 0.000 0.913 29 D HN 0.372 nan 8.370 nan 0.000 0.523 30 G N 0.945 109.618 108.800 -0.213 0.000 2.221 30 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 30 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 30 G C 0.087 174.953 174.900 -0.058 0.000 1.041 30 G CA 0.339 45.352 45.100 -0.144 0.000 0.807 30 G HN 0.256 nan 8.290 nan 0.000 0.502 31 E N -1.181 118.995 120.200 -0.039 0.000 2.320 31 E HA 0.884 5.234 4.350 -0.000 0.000 0.264 31 E C 0.393 177.045 176.600 0.087 0.000 0.923 31 E CA -0.110 56.303 56.400 0.020 0.000 0.796 31 E CB 2.458 32.164 29.700 0.010 0.000 1.262 31 E HN 1.203 nan 8.360 nan 0.000 0.428 32 T N -2.931 111.703 114.554 0.132 0.000 2.841 32 T HA 0.787 5.137 4.350 -0.000 0.000 0.296 32 T C -0.475 174.369 174.700 0.240 0.000 1.166 32 T CA -0.534 61.703 62.100 0.229 0.000 1.007 32 T CB 1.252 70.248 68.868 0.212 0.000 1.253 32 T HN 0.855 nan 8.240 nan 0.000 0.511 33 V N -2.516 117.610 119.914 0.353 0.000 3.049 33 V HA 0.983 5.103 4.120 -0.000 0.000 0.309 33 V C 0.271 176.590 176.094 0.376 0.000 1.148 33 V CA -0.033 62.443 62.300 0.294 0.000 0.990 33 V CB 0.740 32.719 31.823 0.259 0.000 1.039 33 V HN 2.363 nan 8.190 nan 0.000 0.430 34 G N 2.441 111.395 108.800 0.256 0.000 2.712 34 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 34 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 34 G C 0.571 175.590 174.900 0.198 0.000 1.321 34 G CA 0.369 45.657 45.100 0.313 0.000 0.813 34 G HN 2.433 nan 8.290 nan 0.000 0.599 35 S N -0.428 115.368 115.700 0.159 0.000 2.474 35 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 35 S C 1.386 175.996 174.600 0.016 0.000 0.997 35 S CA 1.566 59.813 58.200 0.079 0.000 0.949 35 S CB -0.032 63.210 63.200 0.070 0.000 0.766 35 S HN 0.651 nan 8.310 nan 0.000 0.517 36 N N 1.150 119.832 118.700 -0.031 0.000 2.235 36 N HA 0.187 4.927 4.740 -0.000 0.000 0.209 36 N C -0.543 174.769 175.510 -0.329 0.000 1.122 36 N CA 0.411 53.305 53.050 -0.260 0.000 0.845 36 N CB 0.444 38.669 38.487 -0.438 0.000 1.004 36 N HN 0.318 nan 8.380 nan 0.000 0.499 37 S N 0.980 116.632 115.700 -0.080 0.000 3.608 37 S HA -0.214 4.256 4.470 -0.000 0.000 0.382 37 S C -0.396 174.297 174.600 0.154 0.000 0.945 37 S CA 0.386 58.622 58.200 0.059 0.000 1.256 37 S CB -1.858 61.368 63.200 0.045 0.000 0.913 37 S HN 0.339 nan 8.310 nan 0.000 0.518 38 Y N 1.547 122.084 120.300 0.394 0.000 2.346 38 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 38 Y C -1.432 174.849 175.900 0.635 0.000 1.178 38 Y CA -1.879 56.514 58.100 0.489 0.000 1.331 38 Y CB 0.417 39.080 38.460 0.338 0.000 1.253 38 Y HN 0.144 nan 8.280 nan 0.000 0.529 39 P HA 0.147 nan 4.420 nan 0.000 0.285 39 P C -1.260 176.313 177.300 0.455 0.000 1.259 39 P CA -0.165 63.342 63.100 0.679 0.000 0.794 39 P CB 1.101 33.125 31.700 0.539 0.000 0.940 40 H N -0.265 119.014 119.070 0.349 0.000 2.771 40 H HA 0.521 5.077 4.556 -0.000 0.000 0.367 40 H C -0.250 175.188 175.328 0.183 0.000 1.172 40 H CA -1.222 54.968 56.048 0.237 0.000 1.186 40 H CB 0.898 30.699 29.762 0.065 0.000 1.790 40 H HN 0.117 nan 8.280 nan 0.000 0.556 41 K N 0.914 121.470 120.400 0.260 0.000 2.489 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 41 K C -1.245 175.370 176.600 0.026 0.000 1.000 41 K CA 0.279 56.499 56.287 -0.111 0.000 1.012 41 K CB 0.166 32.602 32.500 -0.107 0.000 0.903 41 K HN 0.585 nan 8.250 nan 0.000 0.485 42 Y N 3.621 123.760 120.300 -0.268 0.000 2.388 42 Y HA 0.184 4.734 4.550 -0.000 0.000 0.328 42 Y C 0.272 176.082 175.900 -0.149 0.000 0.963 42 Y CA -0.701 57.291 58.100 -0.180 0.000 1.240 42 Y CB 0.524 38.850 38.460 -0.224 0.000 1.118 42 Y HN 0.579 nan 8.280 nan 0.000 0.484 43 N N 3.629 121.930 118.700 -0.665 0.000 2.515 43 N HA -0.114 4.625 4.740 -0.000 0.000 0.185 43 N C 0.010 175.235 175.510 -0.477 0.000 1.109 43 N CA 0.780 53.501 53.050 -0.547 0.000 0.903 43 N CB -0.205 37.891 38.487 -0.652 0.000 0.969 43 N HN 0.746 nan 8.380 nan 0.000 0.450 44 N N -0.367 117.823 118.700 -0.850 0.000 2.814 44 N HA -0.200 4.540 4.740 -0.000 0.000 0.247 44 N C 0.062 175.460 175.510 -0.186 0.000 1.089 44 N CA 0.181 53.010 53.050 -0.370 0.000 0.682 44 N CB -1.866 36.724 38.487 0.171 0.000 0.970 44 N HN 0.441 nan 8.380 nan 0.000 0.554 45 Y N -0.470 119.687 120.300 -0.237 0.000 2.333 45 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 45 Y C 1.862 177.680 175.900 -0.137 0.000 1.144 45 Y CA 0.844 58.867 58.100 -0.128 0.000 1.228 45 Y CB 0.159 38.573 38.460 -0.077 0.000 0.985 45 Y HN 0.249 nan 8.280 nan 0.000 0.542 46 E N -0.181 119.993 120.200 -0.042 0.000 2.274 46 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 46 E C 1.595 177.916 176.600 -0.465 0.000 0.996 46 E CA 0.827 57.046 56.400 -0.302 0.000 0.840 46 E CB -0.295 29.036 29.700 -0.615 0.000 0.772 46 E HN 0.443 nan 8.360 nan 0.000 0.491 47 G N 0.463 109.070 108.800 -0.322 0.000 2.225 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 47 G C -0.341 174.342 174.900 -0.362 0.000 1.060 47 G CA -0.217 44.731 45.100 -0.254 0.000 0.833 47 G HN 0.123 nan 8.290 nan 0.000 0.498 48 F N 0.649 120.373 119.950 -0.378 0.000 2.529 48 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 48 F C 0.997 176.381 175.800 -0.694 0.000 1.102 48 F CA -0.652 56.946 58.000 -0.672 0.000 1.271 48 F CB 0.697 38.930 39.000 -1.279 0.000 1.120 48 F HN 0.028 nan 8.300 nan 0.000 0.579 49 D N 4.270 124.545 120.400 -0.208 0.000 2.801 49 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 49 D C -0.160 176.121 176.300 -0.032 0.000 1.128 49 D CA -0.008 53.934 54.000 -0.096 0.000 1.003 49 D CB -0.776 40.013 40.800 -0.019 0.000 1.110 49 D HN 0.058 nan 8.370 nan 0.000 0.477 50 F N 1.152 121.129 119.950 0.044 0.000 2.629 50 F HA -0.078 4.449 4.527 -0.000 0.000 0.377 50 F C 2.182 178.018 175.800 0.060 0.000 1.101 50 F CA -0.347 57.646 58.000 -0.012 0.000 1.301 50 F CB 0.332 39.231 39.000 -0.167 0.000 1.062 50 F HN 0.034 nan 8.300 nan 0.000 0.583 51 S N 0.594 116.446 115.700 0.254 0.000 2.527 51 S HA 0.165 4.635 4.470 -0.000 0.000 0.222 51 S C 0.290 174.989 174.600 0.165 0.000 0.985 51 S CA 0.267 58.567 58.200 0.167 0.000 0.921 51 S CB -0.782 62.486 63.200 0.114 0.000 0.772 51 S HN 0.437 nan 8.310 nan 0.000 0.529 52 V N 0.335 120.373 119.914 0.207 0.000 2.881 52 V HA 0.829 4.949 4.120 -0.000 0.000 0.316 52 V C 0.032 176.296 176.094 0.283 0.000 1.070 52 V CA -0.817 61.593 62.300 0.184 0.000 0.976 52 V CB 1.451 33.352 31.823 0.129 0.000 1.038 52 V HN 0.361 nan 8.190 nan 0.000 0.446 53 S N 2.188 117.984 115.700 0.159 0.000 2.617 53 S HA 0.568 5.038 4.470 -0.000 0.000 0.269 53 S C 0.418 174.893 174.600 -0.209 0.000 1.292 53 S CA 0.045 58.282 58.200 0.063 0.000 1.010 53 S CB 1.070 64.280 63.200 0.017 0.000 0.944 53 S HN 1.792 nan 8.310 nan 0.000 0.536 54 S N 1.163 116.520 115.700 -0.572 0.000 2.634 54 S HA 0.488 4.958 4.470 -0.000 0.000 0.261 54 S C -2.427 171.933 174.600 -0.401 0.000 1.271 54 S CA -1.118 56.465 58.200 -1.028 0.000 0.985 54 S CB -0.673 61.931 63.200 -0.993 0.000 0.968 54 S HN 0.760 nan 8.310 nan 0.000 0.568 55 P HA 0.203 nan 4.420 nan 0.000 0.268 55 P C -1.351 175.603 177.300 -0.577 0.000 1.205 55 P CA -0.047 62.773 63.100 -0.467 0.000 0.771 55 P CB 0.022 31.562 31.700 -0.267 0.000 0.858 56 Y N 1.172 121.226 120.300 -0.410 0.000 2.457 56 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 56 Y C 0.168 175.589 175.900 -0.798 0.000 1.119 56 Y CA -0.282 57.563 58.100 -0.425 0.000 1.143 56 Y CB 1.269 39.600 38.460 -0.214 0.000 1.230 56 Y HN 0.297 nan 8.280 nan 0.000 0.469 57 Y N -0.225 119.841 120.300 -0.390 0.000 2.477 57 Y HA 0.404 4.953 4.550 -0.000 0.000 0.347 57 Y C -0.515 174.972 175.900 -0.688 0.000 0.981 57 Y CA -1.556 56.203 58.100 -0.568 0.000 1.033 57 Y CB 1.917 39.841 38.460 -0.893 0.000 1.245 57 Y HN 0.550 nan 8.280 nan 0.000 0.455 58 E N 2.625 122.618 120.200 -0.345 0.000 2.191 58 E HA 0.400 4.750 4.350 -0.000 0.000 0.274 58 E C -1.447 175.148 176.600 -0.009 0.000 0.948 58 E CA -0.872 55.332 56.400 -0.327 0.000 0.802 58 E CB 2.636 32.111 29.700 -0.376 0.000 1.137 58 E HN 0.685 nan 8.360 nan 0.000 0.397 59 W N 3.572 124.748 121.300 -0.207 0.000 3.129 59 W HA 0.352 5.012 4.660 0.000 0.000 0.333 59 W C -3.100 173.229 176.519 -0.318 0.000 1.141 59 W CA -2.552 54.721 57.345 -0.120 0.000 1.224 59 W CB 2.078 31.639 29.460 0.169 0.000 1.393 59 W HN 0.415 nan 8.180 nan 0.000 0.499 60 P HA 0.183 nan 4.420 nan 0.000 0.271 60 P C -0.611 176.225 177.300 -0.773 0.000 1.216 60 P CA 0.329 62.764 63.100 -1.108 0.000 0.771 60 P CB 1.181 31.890 31.700 -1.651 0.000 0.864 61 I N 3.665 123.969 120.570 -0.443 0.000 2.406 61 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 61 I C -1.149 174.859 176.117 -0.181 0.000 0.999 61 I CA -1.088 60.025 61.300 -0.312 0.000 1.124 61 I CB 0.858 38.562 38.000 -0.494 0.000 1.289 61 I HN 0.101 nan 8.210 nan 0.000 0.441 62 L N 6.540 127.749 121.223 -0.024 0.000 2.309 62 L HA 0.377 4.717 4.340 -0.000 0.000 0.282 62 L C 1.401 178.437 176.870 0.276 0.000 1.036 62 L CA -0.494 54.408 54.840 0.104 0.000 0.806 62 L CB 1.821 43.928 42.059 0.080 0.000 1.220 62 L HN 0.745 nan 8.230 nan 0.000 0.429 63 S N -0.443 115.414 115.700 0.261 0.000 2.474 63 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 63 S C 1.769 176.422 174.600 0.088 0.000 0.997 63 S CA 0.876 59.170 58.200 0.156 0.000 0.949 63 S CB -0.234 62.967 63.200 0.003 0.000 0.766 63 S HN 0.814 nan 8.310 nan 0.000 0.517 64 S N 0.769 116.523 115.700 0.091 0.000 2.428 64 S HA 0.323 4.793 4.470 -0.000 0.000 0.230 64 S C 1.817 176.460 174.600 0.073 0.000 1.014 64 S CA 0.870 59.107 58.200 0.062 0.000 0.957 64 S CB -0.893 62.340 63.200 0.055 0.000 0.784 64 S HN 1.517 nan 8.310 nan 0.000 0.499 65 G N 0.660 109.525 108.800 0.109 0.000 2.201 65 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.212 65 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.212 65 G C -0.409 174.546 174.900 0.091 0.000 0.994 65 G CA 0.007 45.170 45.100 0.106 0.000 0.644 65 G HN 0.528 nan 8.290 nan 0.000 0.508 66 D N 0.311 120.761 120.400 0.084 0.000 2.344 66 D HA 0.475 5.115 4.640 -0.000 0.000 0.244 66 D C 0.642 177.000 176.300 0.097 0.000 1.134 66 D CA -0.050 53.995 54.000 0.075 0.000 0.930 66 D CB 1.918 42.753 40.800 0.059 0.000 1.175 66 D HN 0.116 nan 8.370 nan 0.000 0.437 67 V N 2.068 122.046 119.914 0.107 0.000 2.509 67 V HA 0.010 4.130 4.120 -0.000 0.000 0.284 67 V C -0.032 176.161 176.094 0.165 0.000 1.047 67 V CA -0.744 61.660 62.300 0.173 0.000 0.952 67 V CB 0.742 32.678 31.823 0.188 0.000 0.988 67 V HN 0.386 nan 8.190 nan 0.000 0.469 68 Y N 4.261 124.576 120.300 0.024 0.000 2.610 68 Y HA 0.191 4.741 4.550 -0.000 0.000 0.332 68 Y C 1.174 177.096 175.900 0.037 0.000 1.201 68 Y CA 0.705 58.713 58.100 -0.153 0.000 1.465 68 Y CB 0.995 39.043 38.460 -0.687 0.000 1.283 68 Y HN 0.717 nan 8.280 nan 0.000 0.563 69 S N 2.337 117.610 115.700 -0.712 0.000 3.082 69 S HA 0.450 4.920 4.470 -0.000 0.000 0.253 69 S C 0.669 174.956 174.600 -0.521 0.000 0.961 69 S CA -0.008 57.954 58.200 -0.397 0.000 1.129 69 S CB 0.088 63.210 63.200 -0.130 0.000 1.083 69 S HN 1.526 nan 8.310 nan 0.000 0.605 70 G N 0.126 108.257 108.800 -1.114 0.000 2.480 70 G HA2 0.016 3.975 3.960 -0.000 0.000 0.193 70 G HA3 0.016 3.975 3.960 -0.000 0.000 0.193 70 G C 0.699 175.490 174.900 -0.182 0.000 1.004 70 G CA 0.039 44.871 45.100 -0.447 0.000 0.696 70 G HN 0.992 nan 8.290 nan 0.000 0.478 71 G N 0.510 109.182 108.800 -0.213 0.000 2.735 71 G HA2 0.439 4.399 3.960 -0.000 0.000 0.192 71 G HA3 0.439 4.399 3.960 -0.000 0.000 0.192 71 G C 0.640 175.686 174.900 0.243 0.000 1.547 71 G CA 0.944 46.067 45.100 0.039 0.000 1.080 71 G HN 1.231 nan 8.290 nan 0.000 0.569 72 S N 1.143 116.954 115.700 0.186 0.000 2.516 72 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 72 S C -0.750 173.973 174.600 0.205 0.000 1.286 72 S CA -0.824 57.481 58.200 0.175 0.000 1.066 72 S CB 1.181 64.438 63.200 0.096 0.000 0.884 72 S HN 0.353 nan 8.310 nan 0.000 0.491 73 P HA 0.216 nan 4.420 nan 0.000 0.240 73 P C 0.999 178.181 177.300 -0.196 0.000 1.190 73 P CA 0.713 63.608 63.100 -0.341 0.000 0.781 73 P CB -0.537 30.760 31.700 -0.672 0.000 0.931 74 G N 0.687 109.465 108.800 -0.037 0.000 2.645 74 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.239 74 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.239 74 G C 0.842 175.773 174.900 0.051 0.000 1.331 74 G CA 0.037 45.142 45.100 0.007 0.000 0.890 74 G HN 0.373 nan 8.290 nan 0.000 0.572 75 A N -0.993 121.880 122.820 0.089 0.000 2.169 75 A HA 0.436 4.756 4.320 -0.000 0.000 0.210 75 A C 0.714 178.381 177.584 0.138 0.000 1.168 75 A CA 1.501 53.650 52.037 0.186 0.000 0.813 75 A CB 0.104 19.201 19.000 0.162 0.000 0.861 75 A HN 0.642 nan 8.150 nan 0.000 0.481 76 D N 0.838 121.271 120.400 0.054 0.000 2.210 76 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 76 D C -0.079 176.128 176.300 -0.155 0.000 1.062 76 D CA 0.044 54.040 54.000 -0.006 0.000 0.891 76 D CB 0.946 41.787 40.800 0.069 0.000 1.186 76 D HN 0.098 nan 8.370 nan 0.000 0.432 77 R N 0.357 120.730 120.500 -0.211 0.000 2.698 77 R HA 0.509 4.849 4.340 -0.000 0.000 0.275 77 R C -0.774 175.313 176.300 -0.356 0.000 1.001 77 R CA -0.984 54.929 56.100 -0.312 0.000 0.896 77 R CB 1.829 31.922 30.300 -0.346 0.000 1.218 77 R HN 0.335 nan 8.270 nan 0.000 0.462 78 V N -1.066 118.688 119.914 -0.266 0.000 2.547 78 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 78 V C -0.082 175.866 176.094 -0.243 0.000 1.040 78 V CA -0.786 61.369 62.300 -0.242 0.000 0.913 78 V CB 1.954 33.731 31.823 -0.076 0.000 0.992 78 V HN 0.370 nan 8.190 nan 0.000 0.449 79 V N 5.923 125.615 119.914 -0.369 0.000 2.409 79 V HA 0.676 4.796 4.120 -0.000 0.000 0.291 79 V C -0.340 175.558 176.094 -0.326 0.000 1.020 79 V CA -0.271 61.721 62.300 -0.514 0.000 0.848 79 V CB 0.953 32.270 31.823 -0.844 0.000 0.990 79 V HN 0.982 nan 8.190 nan 0.000 0.430 80 F N 2.949 122.790 119.950 -0.182 0.000 2.611 80 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 80 F C -0.286 175.549 175.800 0.057 0.000 1.061 80 F CA -1.188 56.753 58.000 -0.099 0.000 0.954 80 F CB 1.336 40.295 39.000 -0.069 0.000 1.301 80 F HN 0.484 nan 8.300 nan 0.000 0.482 81 N N -0.475 118.412 118.700 0.312 0.000 2.563 81 N HA 0.209 4.949 4.740 -0.000 0.000 0.288 81 N C 0.129 175.883 175.510 0.408 0.000 1.246 81 N CA -0.373 52.846 53.050 0.282 0.000 0.946 81 N CB 0.451 39.029 38.487 0.151 0.000 1.213 81 N HN 0.876 nan 8.380 nan 0.000 0.578 82 E N -1.324 119.084 120.200 0.348 0.000 2.472 82 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 82 E C -0.135 176.670 176.600 0.342 0.000 1.046 82 E CA 0.587 57.222 56.400 0.391 0.000 0.871 82 E CB -0.417 29.497 29.700 0.355 0.000 0.806 82 E HN 0.399 nan 8.360 nan 0.000 0.533 83 N N 1.601 120.415 118.700 0.190 0.000 2.322 83 N HA -0.043 4.697 4.740 -0.000 0.000 0.194 83 N C -0.158 175.296 175.510 -0.093 0.000 1.126 83 N CA 0.268 53.358 53.050 0.067 0.000 0.845 83 N CB 0.036 38.546 38.487 0.039 0.000 0.976 83 N HN 0.186 nan 8.380 nan 0.000 0.475 84 N N 1.140 119.733 118.700 -0.178 0.000 2.735 84 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 84 N C -1.140 174.198 175.510 -0.286 0.000 1.083 84 N CA 0.610 53.286 53.050 -0.623 0.000 0.703 84 N CB -1.287 36.475 38.487 -1.208 0.000 1.005 84 N HN 0.440 nan 8.380 nan 0.000 0.550 85 Q N 0.043 119.796 119.800 -0.077 0.000 2.312 85 Q HA 0.451 4.791 4.340 -0.000 0.000 0.263 85 Q C -0.309 175.692 176.000 0.002 0.000 0.995 85 Q CA -1.073 54.706 55.803 -0.040 0.000 0.853 85 Q CB 1.732 30.471 28.738 0.001 0.000 1.300 85 Q HN 0.317 nan 8.270 nan 0.000 0.448 86 L N 1.878 123.082 121.223 -0.032 0.000 2.410 86 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 86 L C 0.309 177.124 176.870 -0.093 0.000 1.144 86 L CA 0.749 55.560 54.840 -0.049 0.000 0.863 86 L CB 0.771 42.794 42.059 -0.060 0.000 1.140 86 L HN 0.853 nan 8.230 nan 0.000 0.463 87 A N 3.656 126.339 122.820 -0.227 0.000 1.924 87 A HA 0.682 5.002 4.320 -0.000 0.000 0.211 87 A C 0.901 178.294 177.584 -0.318 0.000 1.198 87 A CA 0.820 52.591 52.037 -0.443 0.000 0.657 87 A CB -0.413 17.915 19.000 -1.119 0.000 0.852 87 A HN 1.003 nan 8.150 nan 0.000 0.454 88 G N -2.450 106.136 108.800 -0.356 0.000 2.322 88 G HA2 0.454 4.414 3.960 -0.000 0.000 0.295 88 G HA3 0.454 4.414 3.960 -0.000 0.000 0.295 88 G C -1.874 172.776 174.900 -0.417 0.000 1.369 88 G CA 0.000 44.947 45.100 -0.256 0.000 0.821 88 G HN 0.556 nan 8.290 nan 0.000 0.536 89 V N 1.312 120.957 119.914 -0.449 0.000 2.444 89 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 89 V C 0.330 176.197 176.094 -0.378 0.000 1.022 89 V CA -0.533 61.470 62.300 -0.495 0.000 0.850 89 V CB 0.839 32.233 31.823 -0.714 0.000 0.992 89 V HN 0.923 nan 8.190 nan 0.000 0.426 90 I N 1.430 121.763 120.570 -0.395 0.000 3.108 90 I HA 0.966 5.136 4.170 -0.000 0.000 0.312 90 I C -0.547 175.520 176.117 -0.083 0.000 1.095 90 I CA -0.542 60.581 61.300 -0.296 0.000 1.000 90 I CB 2.712 40.401 38.000 -0.520 0.000 1.229 90 I HN 0.558 nan 8.210 nan 0.000 0.454 91 T N -0.528 114.112 114.554 0.143 0.000 2.894 91 T HA 0.391 4.741 4.350 -0.000 0.000 0.309 91 T C 0.109 174.940 174.700 0.218 0.000 1.208 91 T CA -0.384 61.828 62.100 0.187 0.000 1.016 91 T CB 1.281 70.228 68.868 0.131 0.000 1.192 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.623 120.782 119.070 0.148 0.000 2.502 92 H HA 0.146 4.702 4.556 -0.000 0.000 0.283 92 H C 0.806 176.139 175.328 0.009 0.000 1.015 92 H CA 0.705 56.717 56.048 -0.060 0.000 1.298 92 H CB 0.033 29.706 29.762 -0.148 0.000 1.411 92 H HN 0.490 nan 8.280 nan 0.000 0.556 93 T N 0.432 115.083 114.554 0.162 0.000 2.829 93 T HA 0.237 4.586 4.350 -0.000 0.000 0.293 93 T C 1.226 175.984 174.700 0.097 0.000 0.970 93 T CA 0.924 63.089 62.100 0.109 0.000 1.168 93 T CB 0.403 69.327 68.868 0.094 0.000 0.911 93 T HN 0.634 nan 8.240 nan 0.000 0.535 94 G N 2.200 111.044 108.800 0.074 0.000 2.179 94 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.260 94 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.260 94 G C 0.188 175.131 174.900 0.072 0.000 0.977 94 G CA -0.118 45.022 45.100 0.066 0.000 0.641 94 G HN 1.162 nan 8.290 nan 0.000 0.533 95 A N 0.278 123.147 122.820 0.082 0.000 2.305 95 A HA 0.812 5.132 4.320 -0.000 0.000 0.322 95 A C 0.644 178.257 177.584 0.048 0.000 1.187 95 A CA 0.632 52.719 52.037 0.083 0.000 0.825 95 A CB 0.869 19.938 19.000 0.116 0.000 1.164 95 A HN 1.324 nan 8.150 nan 0.000 0.498 96 S N 0.794 116.517 115.700 0.039 0.000 2.580 96 S HA 0.478 4.948 4.470 -0.000 0.000 0.274 96 S C 1.202 175.807 174.600 0.008 0.000 1.329 96 S CA 0.180 58.391 58.200 0.018 0.000 1.036 96 S CB 0.926 64.134 63.200 0.014 0.000 0.919 96 S HN 2.278 nan 8.310 nan 0.000 0.515 97 G N 1.777 110.571 108.800 -0.009 0.000 2.203 97 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.263 97 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.263 97 G C 0.310 175.182 174.900 -0.046 0.000 1.012 97 G CA 0.332 45.418 45.100 -0.023 0.000 0.749 97 G HN 1.150 nan 8.290 nan 0.000 0.512 98 N N -1.631 117.032 118.700 -0.062 0.000 2.725 98 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 98 N C 0.684 176.140 175.510 -0.090 0.000 1.103 98 N CA 1.101 54.062 53.050 -0.148 0.000 0.707 98 N CB -0.942 37.373 38.487 -0.286 0.000 1.043 98 N HN 0.802 nan 8.380 nan 0.000 0.553 99 N N -0.906 117.794 118.700 0.001 0.000 2.465 99 N HA 0.554 5.294 4.740 -0.000 0.000 0.294 99 N C -0.486 174.987 175.510 -0.060 0.000 1.333 99 N CA 0.267 53.331 53.050 0.023 0.000 0.932 99 N CB 0.238 38.786 38.487 0.102 0.000 1.092 99 N HN 0.079 nan 8.380 nan 0.000 0.519 100 F N -0.339 119.760 119.950 0.248 0.000 2.593 100 F HA 0.599 5.126 4.527 0.000 0.000 0.320 100 F C -0.208 175.758 175.800 0.277 0.000 1.060 100 F CA -0.844 57.289 58.000 0.222 0.000 0.940 100 F CB 1.433 40.606 39.000 0.287 0.000 1.268 100 F HN 0.064 nan 8.300 nan 0.000 0.475 101 V N -2.491 117.721 119.914 0.496 0.000 3.130 101 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 101 V C -0.516 175.761 176.094 0.305 0.000 1.158 101 V CA -1.122 61.424 62.300 0.410 0.000 1.029 101 V CB 0.720 32.682 31.823 0.230 0.000 1.057 101 V HN 0.901 nan 8.190 nan 0.000 0.436 102 E N -0.254 120.078 120.200 0.220 0.000 2.366 102 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 102 E C -0.224 176.396 176.600 0.034 0.000 1.051 102 E CA -0.134 56.249 56.400 -0.027 0.000 0.884 102 E CB 0.937 30.614 29.700 -0.039 0.000 1.006 102 E HN 1.095 nan 8.360 nan 0.000 0.417 103 c N 3.803 122.409 118.600 0.010 0.000 2.322 103 c HA 0.465 5.035 4.570 -0.000 0.000 0.343 103 c C 1.432 175.608 174.090 0.143 0.000 1.190 103 c CA -0.254 56.133 56.329 0.096 0.000 1.704 103 c CB -1.463 41.120 42.510 0.122 0.000 2.293 103 c HN 0.917 nan 8.230 nan 0.000 0.523 104 T N 0.000 114.616 114.554 0.103 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.145 62.100 0.076 0.000 1.349 104 T CB 0.000 68.897 68.868 0.049 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658