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 1rhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAAYKLHEDG 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 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 c N 1.107 119.683 118.600 -0.040 0.000 2.463 2 c HA 0.497 5.077 4.570 0.016 0.000 0.380 2 c C 1.210 175.250 174.090 -0.083 0.000 1.264 2 c CA -0.325 55.981 56.329 -0.037 0.000 2.161 2 c CB 0.438 42.931 42.510 -0.029 0.000 2.515 2 c HN 0.873 nan 8.230 nan 0.000 0.565 3 D N -0.285 120.051 120.400 -0.106 0.000 2.213 3 D HA 0.035 4.685 4.640 0.016 0.000 0.205 3 D C -0.431 175.478 176.300 -0.652 0.000 0.961 3 D CA 1.534 55.331 54.000 -0.338 0.000 0.853 3 D CB 0.217 40.841 40.800 -0.294 0.000 0.967 3 D HN 0.665 nan 8.370 nan 0.000 0.496 4 Y N -0.441 119.896 120.300 0.061 0.000 2.386 4 Y HA 0.312 4.871 4.550 0.014 0.000 0.334 4 Y C -0.329 175.623 175.900 0.085 0.000 1.002 4 Y CA -0.782 57.367 58.100 0.082 0.000 1.068 4 Y CB 2.228 40.763 38.460 0.126 0.000 1.203 4 Y HN -0.424 nan 8.280 nan 0.000 0.443 5 T N 2.831 117.487 114.554 0.171 0.000 2.833 5 T HA 0.367 4.727 4.350 0.016 0.000 0.297 5 T C -0.958 173.809 174.700 0.112 0.000 1.015 5 T CA -0.450 61.701 62.100 0.086 0.000 0.963 5 T CB 0.062 68.946 68.868 0.028 0.000 0.955 5 T HN 0.657 nan 8.240 nan 0.000 0.449 6 c N 4.090 122.760 118.600 0.116 0.000 2.242 6 c HA 0.768 5.348 4.570 0.016 0.000 0.317 6 c C 1.671 175.807 174.090 0.078 0.000 1.087 6 c CA -0.208 56.199 56.329 0.129 0.000 1.535 6 c CB -0.997 41.645 42.510 0.219 0.000 1.893 6 c HN 1.282 nan 8.230 nan 0.000 0.426 7 G N 3.907 112.744 108.800 0.062 0.000 2.601 7 G HA2 -0.300 3.670 3.960 0.016 0.000 0.306 7 G HA3 -0.300 3.670 3.960 0.016 0.000 0.306 7 G C 1.126 176.035 174.900 0.016 0.000 1.172 7 G CA 0.677 45.804 45.100 0.044 0.000 0.966 7 G HN 0.607 nan 8.290 nan 0.000 0.542 8 S N 1.773 117.474 115.700 0.002 0.000 2.535 8 S HA 0.210 4.690 4.470 0.016 0.000 0.214 8 S C 0.627 175.184 174.600 -0.070 0.000 0.980 8 S CA 0.041 58.227 58.200 -0.024 0.000 0.907 8 S CB 0.065 63.256 63.200 -0.015 0.000 0.790 8 S HN 0.567 nan 8.310 nan 0.000 0.510 9 N N 1.591 120.234 118.700 -0.095 0.000 2.488 9 N HA 0.197 4.947 4.740 0.016 0.000 0.274 9 N C -0.834 174.438 175.510 -0.396 0.000 1.111 9 N CA -0.064 52.830 53.050 -0.261 0.000 0.974 9 N CB 1.063 39.401 38.487 -0.249 0.000 1.089 9 N HN 0.155 nan 8.380 nan 0.000 0.465 10 c N 4.730 123.038 118.600 -0.487 0.000 2.281 10 c HA 0.570 5.149 4.570 0.016 0.000 0.323 10 c C -1.136 172.671 174.090 -0.472 0.000 1.270 10 c CA -0.580 55.537 56.329 -0.354 0.000 1.559 10 c CB -1.645 40.760 42.510 -0.174 0.000 2.239 10 c HN 0.579 nan 8.230 nan 0.000 0.488 11 Y N 3.562 123.911 120.300 0.081 0.000 2.485 11 Y HA 0.607 5.164 4.550 0.013 0.000 0.345 11 Y C 0.723 176.701 175.900 0.129 0.000 0.998 11 Y CA -0.467 57.696 58.100 0.105 0.000 1.059 11 Y CB 1.849 40.386 38.460 0.128 0.000 1.234 11 Y HN 0.742 nan 8.280 nan 0.000 0.461 12 S N -0.609 115.256 115.700 0.276 0.000 2.722 12 S HA 0.367 4.847 4.470 0.016 0.000 0.292 12 S C 0.707 175.440 174.600 0.222 0.000 1.135 12 S CA -0.456 57.850 58.200 0.177 0.000 1.003 12 S CB 1.522 64.782 63.200 0.100 0.000 1.067 12 S HN 0.579 nan 8.310 nan 0.000 0.546 13 S N 1.310 117.107 115.700 0.162 0.000 2.382 13 S HA -0.128 4.352 4.470 0.016 0.000 0.228 13 S C 2.212 176.869 174.600 0.094 0.000 1.027 13 S CA 1.583 59.883 58.200 0.166 0.000 0.991 13 S CB -0.780 62.480 63.200 0.100 0.000 0.823 13 S HN 0.917 nan 8.310 nan 0.000 0.469 14 S N 1.970 117.711 115.700 0.070 0.000 2.383 14 S HA -0.136 4.344 4.470 0.016 0.000 0.227 14 S C 1.354 175.979 174.600 0.042 0.000 1.026 14 S CA 1.095 59.319 58.200 0.041 0.000 0.981 14 S CB -0.481 62.740 63.200 0.035 0.000 0.818 14 S HN 0.355 nan 8.310 nan 0.000 0.472 15 D N 1.644 122.091 120.400 0.078 0.000 2.117 15 D HA -0.039 4.611 4.640 0.016 0.000 0.197 15 D C 2.176 178.473 176.300 -0.005 0.000 0.987 15 D CA 1.155 55.201 54.000 0.076 0.000 0.829 15 D CB -0.478 40.435 40.800 0.189 0.000 0.961 15 D HN 0.342 nan 8.370 nan 0.000 0.460 16 V N 0.937 120.836 119.914 -0.025 0.000 2.307 16 V HA -0.196 3.933 4.120 0.016 0.000 0.245 16 V C 2.540 178.571 176.094 -0.106 0.000 1.045 16 V CA 1.580 63.806 62.300 -0.123 0.000 1.024 16 V CB -0.516 31.206 31.823 -0.168 0.000 0.651 16 V HN 0.123 nan 8.190 nan 0.000 0.449 17 S N -0.271 115.390 115.700 -0.065 0.000 2.368 17 S HA -0.204 4.275 4.470 0.016 0.000 0.225 17 S C 2.083 176.625 174.600 -0.097 0.000 1.030 17 S CA 1.971 60.121 58.200 -0.084 0.000 0.999 17 S CB -0.414 62.755 63.200 -0.052 0.000 0.844 17 S HN 0.687 nan 8.310 nan 0.000 0.459 18 T N 2.335 116.854 114.554 -0.058 0.000 2.737 18 T HA -0.023 4.337 4.350 0.016 0.000 0.265 18 T C 2.182 176.844 174.700 -0.063 0.000 1.038 18 T CA 1.238 63.309 62.100 -0.048 0.000 1.144 18 T CB -0.523 68.342 68.868 -0.005 0.000 0.866 18 T HN 0.460 nan 8.240 nan 0.000 0.434 19 A N 1.216 124.016 122.820 -0.033 0.000 1.877 19 A HA -0.189 4.140 4.320 0.016 0.000 0.216 19 A C 2.285 179.743 177.584 -0.210 0.000 1.186 19 A CA 1.971 54.029 52.037 0.036 0.000 0.620 19 A CB -0.830 18.236 19.000 0.110 0.000 0.822 19 A HN 0.563 nan 8.150 nan 0.000 0.443 20 Q N -0.609 119.041 119.800 -0.250 0.000 2.084 20 Q HA -0.150 4.199 4.340 0.016 0.000 0.202 20 Q C 2.200 177.882 176.000 -0.530 0.000 0.978 20 Q CA 1.649 57.182 55.803 -0.450 0.000 0.844 20 Q CB -0.354 28.177 28.738 -0.345 0.000 0.898 20 Q HN 0.611 nan 8.270 nan 0.000 0.426 21 A N 0.702 123.321 122.820 -0.336 0.000 1.908 21 A HA -0.151 4.179 4.320 0.016 0.000 0.218 21 A C 2.259 179.667 177.584 -0.293 0.000 1.181 21 A CA 1.780 53.661 52.037 -0.259 0.000 0.627 21 A CB -0.951 17.952 19.000 -0.163 0.000 0.818 21 A HN 0.565 nan 8.150 nan 0.000 0.445 22 A N -0.293 122.317 122.820 -0.351 0.000 1.898 22 A HA 0.210 4.539 4.320 0.016 0.000 0.216 22 A C 2.501 179.666 177.584 -0.698 0.000 1.181 22 A CA 1.975 53.775 52.037 -0.394 0.000 0.620 22 A CB -0.968 17.875 19.000 -0.262 0.000 0.819 22 A HN 1.030 nan 8.150 nan 0.000 0.442 23 A N -1.641 120.506 122.820 -1.122 0.000 1.898 23 A HA -0.103 4.227 4.320 0.016 0.000 0.216 23 A C 2.151 179.363 177.584 -0.620 0.000 1.181 23 A CA 1.639 52.929 52.037 -1.245 0.000 0.620 23 A CB -0.797 17.434 19.000 -1.282 0.000 0.819 23 A HN 0.651 nan 8.150 nan 0.000 0.442 24 Y N 0.927 120.761 120.300 -0.777 0.000 2.242 24 Y HA -0.162 4.397 4.550 0.016 0.000 0.291 24 Y C 2.790 178.560 175.900 -0.218 0.000 1.137 24 Y CA 2.101 59.920 58.100 -0.467 0.000 1.181 24 Y CB -0.334 37.844 38.460 -0.469 0.000 0.989 24 Y HN 0.230 nan 8.280 nan 0.000 0.527 25 K N 0.426 120.686 120.400 -0.233 0.000 2.026 25 K HA -0.143 4.186 4.320 0.016 0.000 0.208 25 K C 2.187 178.650 176.600 -0.228 0.000 1.048 25 K CA 1.737 57.897 56.287 -0.212 0.000 0.929 25 K CB -1.017 31.392 32.500 -0.152 0.000 0.713 25 K HN 0.596 nan 8.250 nan 0.000 0.439 26 L N -0.165 120.926 121.223 -0.219 0.000 2.083 26 L HA -0.131 4.219 4.340 0.016 0.000 0.209 26 L C 2.806 179.600 176.870 -0.127 0.000 1.083 26 L CA 2.160 56.918 54.840 -0.136 0.000 0.752 26 L CB -0.612 41.391 42.059 -0.094 0.000 0.899 26 L HN 0.526 nan 8.230 nan 0.000 0.433 27 H N 0.299 119.215 119.070 -0.256 0.000 2.321 27 H HA -0.161 4.405 4.556 0.017 0.000 0.300 27 H C 2.216 177.336 175.328 -0.347 0.000 1.087 27 H CA 2.297 58.171 56.048 -0.291 0.000 1.319 27 H CB 0.036 29.597 29.762 -0.336 0.000 1.379 27 H HN 0.324 nan 8.280 nan 0.000 0.501 28 E N 0.704 120.564 120.200 -0.567 0.000 2.153 28 E HA -0.154 4.206 4.350 0.016 0.000 0.194 28 E C 1.756 178.158 176.600 -0.330 0.000 0.988 28 E CA 1.498 57.593 56.400 -0.508 0.000 0.811 28 E CB -0.472 28.958 29.700 -0.451 0.000 0.746 28 E HN 0.693 nan 8.360 nan 0.000 0.466 29 D N -1.114 119.134 120.400 -0.252 0.000 2.349 29 D HA 0.193 4.843 4.640 0.016 0.000 0.215 29 D C 1.275 177.490 176.300 -0.142 0.000 1.016 29 D CA 0.971 54.874 54.000 -0.162 0.000 0.870 29 D CB 0.345 41.077 40.800 -0.114 0.000 0.917 29 D HN 0.593 nan 8.370 nan 0.000 0.524 30 G N 1.482 110.172 108.800 -0.183 0.000 2.225 30 G HA2 -0.280 3.690 3.960 0.016 0.000 0.264 30 G HA3 -0.280 3.690 3.960 0.016 0.000 0.264 30 G C -0.101 174.769 174.900 -0.050 0.000 1.060 30 G CA 0.073 45.096 45.100 -0.128 0.000 0.833 30 G HN 0.347 nan 8.290 nan 0.000 0.498 31 E N -0.360 119.823 120.200 -0.029 0.000 2.277 31 E HA 0.725 5.084 4.350 0.016 0.000 0.266 31 E C 0.260 176.916 176.600 0.095 0.000 0.901 31 E CA -0.307 56.110 56.400 0.027 0.000 0.782 31 E CB 1.856 31.566 29.700 0.017 0.000 1.228 31 E HN 0.404 nan 8.360 nan 0.000 0.424 32 T N -2.157 112.478 114.554 0.135 0.000 2.916 32 T HA 0.701 5.060 4.350 0.016 0.000 0.292 32 T C -0.672 174.180 174.700 0.253 0.000 1.064 32 T CA -0.737 61.498 62.100 0.225 0.000 1.011 32 T CB 1.369 70.353 68.868 0.194 0.000 1.152 32 T HN 0.168 nan 8.240 nan 0.000 0.510 33 V N 0.662 120.801 119.914 0.374 0.000 2.709 33 V HA 0.839 4.968 4.120 0.016 0.000 0.308 33 V C 0.677 177.015 176.094 0.407 0.000 1.062 33 V CA 0.414 62.922 62.300 0.347 0.000 0.901 33 V CB 0.985 33.066 31.823 0.429 0.000 1.003 33 V HN 1.709 nan 8.190 nan 0.000 0.425 34 G N 3.525 112.482 108.800 0.261 0.000 2.746 34 G HA2 -0.094 3.876 3.960 0.016 0.000 0.685 34 G HA3 -0.094 3.876 3.960 0.016 0.000 0.685 34 G C 0.665 175.690 174.900 0.208 0.000 1.350 34 G CA 0.156 45.436 45.100 0.300 0.000 0.837 34 G HN 1.587 nan 8.290 nan 0.000 0.564 35 S N -0.527 115.279 115.700 0.176 0.000 2.447 35 S HA -0.062 4.417 4.470 0.016 0.000 0.233 35 S C 1.512 176.140 174.600 0.046 0.000 1.006 35 S CA 1.551 59.810 58.200 0.099 0.000 0.957 35 S CB -0.016 63.237 63.200 0.087 0.000 0.773 35 S HN 0.643 nan 8.310 nan 0.000 0.507 36 N N 1.295 120.008 118.700 0.022 0.000 2.336 36 N HA 0.190 4.940 4.740 0.016 0.000 0.189 36 N C -0.470 174.867 175.510 -0.287 0.000 1.113 36 N CA 0.395 53.333 53.050 -0.187 0.000 0.858 36 N CB 0.160 38.468 38.487 -0.298 0.000 0.970 36 N HN 0.311 nan 8.380 nan 0.000 0.471 37 S N 0.826 116.483 115.700 -0.071 0.000 3.625 37 S HA -0.207 4.273 4.470 0.016 0.000 0.426 37 S C -0.668 174.019 174.600 0.145 0.000 0.884 37 S CA 0.260 58.496 58.200 0.059 0.000 1.322 37 S CB -1.815 61.411 63.200 0.043 0.000 0.905 37 S HN 0.325 nan 8.310 nan 0.000 0.586 38 Y N 1.613 122.139 120.300 0.376 0.000 2.310 38 Y HA 0.495 5.055 4.550 0.016 0.000 0.326 38 Y C -1.509 174.752 175.900 0.601 0.000 1.151 38 Y CA -2.082 56.268 58.100 0.417 0.000 1.195 38 Y CB 0.667 39.218 38.460 0.151 0.000 1.210 38 Y HN 0.155 nan 8.280 nan 0.000 0.483 39 P HA 0.158 nan 4.420 nan 0.000 0.282 39 P C -1.112 176.461 177.300 0.454 0.000 1.249 39 P CA -0.029 63.474 63.100 0.672 0.000 0.806 39 P CB 1.408 33.488 31.700 0.634 0.000 0.984 40 H N -0.847 118.463 119.070 0.399 0.000 2.907 40 H HA 0.424 4.990 4.556 0.016 0.000 0.361 40 H C -0.609 174.908 175.328 0.315 0.000 1.194 40 H CA -0.972 55.256 56.048 0.299 0.000 1.152 40 H CB 0.932 30.771 29.762 0.127 0.000 1.867 40 H HN 0.263 nan 8.280 nan 0.000 0.561 41 K N 0.531 121.186 120.400 0.424 0.000 2.448 41 K HA 0.031 4.361 4.320 0.016 0.000 0.278 41 K C -1.034 175.661 176.600 0.158 0.000 1.009 41 K CA -0.445 55.894 56.287 0.086 0.000 0.995 41 K CB -0.247 32.230 32.500 -0.038 0.000 0.917 41 K HN 0.610 nan 8.250 nan 0.000 0.481 42 Y N 2.106 122.335 120.300 -0.119 0.000 2.369 42 Y HA 0.330 4.889 4.550 0.015 0.000 0.337 42 Y C 0.527 176.373 175.900 -0.089 0.000 0.961 42 Y CA -1.243 56.820 58.100 -0.062 0.000 1.186 42 Y CB 0.856 39.248 38.460 -0.113 0.000 1.139 42 Y HN 0.890 nan 8.280 nan 0.000 0.494 43 N N 3.635 121.918 118.700 -0.696 0.000 2.512 43 N HA -0.132 4.617 4.740 0.016 0.000 0.183 43 N C -0.058 174.973 175.510 -0.799 0.000 1.073 43 N CA 0.618 53.205 53.050 -0.772 0.000 0.911 43 N CB -0.093 37.706 38.487 -1.147 0.000 0.964 43 N HN 0.664 nan 8.380 nan 0.000 0.447 44 N N -0.532 117.441 118.700 -1.211 0.000 2.738 44 N HA -0.221 4.528 4.740 0.016 0.000 0.249 44 N C -0.432 174.886 175.510 -0.320 0.000 1.047 44 N CA 0.229 52.900 53.050 -0.632 0.000 0.707 44 N CB -1.466 37.003 38.487 -0.029 0.000 0.937 44 N HN 0.309 nan 8.380 nan 0.000 0.545 45 Y N 0.001 120.155 120.300 -0.243 0.000 2.333 45 Y HA -0.063 4.495 4.550 0.014 0.000 0.290 45 Y C 2.019 177.823 175.900 -0.160 0.000 1.144 45 Y CA 1.303 59.322 58.100 -0.136 0.000 1.228 45 Y CB -0.094 38.324 38.460 -0.071 0.000 0.985 45 Y HN 0.301 nan 8.280 nan 0.000 0.542 46 E N -0.592 119.559 120.200 -0.081 0.000 2.268 46 E HA 0.030 4.389 4.350 0.016 0.000 0.195 46 E C 1.800 178.114 176.600 -0.477 0.000 0.995 46 E CA 0.932 57.114 56.400 -0.364 0.000 0.836 46 E CB -0.482 28.736 29.700 -0.804 0.000 0.763 46 E HN 0.406 nan 8.360 nan 0.000 0.491 47 G N 0.303 108.895 108.800 -0.347 0.000 2.225 47 G HA2 -0.282 3.688 3.960 0.016 0.000 0.264 47 G HA3 -0.282 3.688 3.960 0.016 0.000 0.264 47 G C -0.295 174.424 174.900 -0.301 0.000 1.060 47 G CA -0.190 44.765 45.100 -0.243 0.000 0.833 47 G HN 0.116 nan 8.290 nan 0.000 0.498 48 F N 0.357 120.131 119.950 -0.294 0.000 2.518 48 F HA 0.336 4.869 4.527 0.010 0.000 0.359 48 F C 1.029 176.439 175.800 -0.650 0.000 1.118 48 F CA -0.762 56.899 58.000 -0.566 0.000 1.287 48 F CB 0.691 39.068 39.000 -1.038 0.000 1.132 48 F HN 0.038 nan 8.300 nan 0.000 0.587 49 D N 3.381 123.645 120.400 -0.226 0.000 2.522 49 D HA 0.147 4.796 4.640 0.016 0.000 0.218 49 D C -0.735 175.506 176.300 -0.099 0.000 1.149 49 D CA -0.170 53.754 54.000 -0.128 0.000 0.981 49 D CB -0.450 40.333 40.800 -0.028 0.000 1.041 49 D HN 0.025 nan 8.370 nan 0.000 0.518 50 F N 0.631 120.617 119.950 0.061 0.000 2.389 50 F HA 0.126 4.662 4.527 0.015 0.000 0.337 50 F C 2.119 177.957 175.800 0.063 0.000 1.112 50 F CA -0.658 57.346 58.000 0.007 0.000 1.192 50 F CB 1.082 40.012 39.000 -0.117 0.000 1.185 50 F HN 0.113 nan 8.300 nan 0.000 0.552 51 S N 0.356 116.212 115.700 0.261 0.000 2.428 51 S HA 0.006 4.485 4.470 0.016 0.000 0.230 51 S C 0.590 175.286 174.600 0.159 0.000 1.014 51 S CA 0.495 58.792 58.200 0.162 0.000 0.957 51 S CB -0.217 63.049 63.200 0.110 0.000 0.784 51 S HN 0.440 nan 8.310 nan 0.000 0.499 52 V N 0.790 120.819 119.914 0.192 0.000 2.837 52 V HA 0.727 4.856 4.120 0.016 0.000 0.310 52 V C 0.226 176.472 176.094 0.254 0.000 1.059 52 V CA -1.191 61.212 62.300 0.172 0.000 1.004 52 V CB 1.433 33.329 31.823 0.120 0.000 1.045 52 V HN 0.264 nan 8.190 nan 0.000 0.465 53 S N 2.023 117.801 115.700 0.129 0.000 2.617 53 S HA 0.437 4.917 4.470 0.016 0.000 0.269 53 S C 0.335 174.805 174.600 -0.217 0.000 1.292 53 S CA -0.004 58.215 58.200 0.032 0.000 1.010 53 S CB 1.192 64.390 63.200 -0.003 0.000 0.944 53 S HN 1.312 nan 8.310 nan 0.000 0.536 54 S N 1.832 117.265 115.700 -0.445 0.000 2.600 54 S HA 0.450 4.930 4.470 0.016 0.000 0.265 54 S C -2.055 172.291 174.600 -0.423 0.000 1.325 54 S CA -1.232 56.461 58.200 -0.845 0.000 1.002 54 S CB -0.326 62.533 63.200 -0.569 0.000 0.921 54 S HN 0.789 nan 8.310 nan 0.000 0.554 55 P HA 0.299 nan 4.420 nan 0.000 0.276 55 P C -1.509 175.331 177.300 -0.767 0.000 1.244 55 P CA -0.274 62.471 63.100 -0.592 0.000 0.801 55 P CB 0.308 31.769 31.700 -0.399 0.000 1.006 56 Y N -0.296 119.710 120.300 -0.489 0.000 2.487 56 Y HA 0.506 5.068 4.550 0.021 0.000 0.337 56 Y C 0.088 175.459 175.900 -0.882 0.000 1.076 56 Y CA -0.319 57.469 58.100 -0.519 0.000 1.115 56 Y CB 1.397 39.746 38.460 -0.184 0.000 1.235 56 Y HN 0.279 nan 8.280 nan 0.000 0.468 57 Y N -0.253 119.795 120.300 -0.420 0.000 2.545 57 Y HA 0.474 5.034 4.550 0.016 0.000 0.348 57 Y C -0.496 175.043 175.900 -0.601 0.000 1.002 57 Y CA -1.488 56.266 58.100 -0.577 0.000 1.039 57 Y CB 2.115 39.987 38.460 -0.980 0.000 1.271 57 Y HN 0.557 nan 8.280 nan 0.000 0.467 58 E N 1.973 122.095 120.200 -0.130 0.000 2.256 58 E HA 0.451 4.811 4.350 0.016 0.000 0.267 58 E C -1.683 175.035 176.600 0.197 0.000 0.892 58 E CA -0.931 55.418 56.400 -0.086 0.000 0.775 58 E CB 3.063 32.650 29.700 -0.189 0.000 1.207 58 E HN 0.682 nan 8.360 nan 0.000 0.420 59 W N 2.884 124.147 121.300 -0.062 0.000 3.256 59 W HA 0.359 5.027 4.660 0.014 0.000 0.324 59 W C -3.162 173.149 176.519 -0.347 0.000 1.196 59 W CA -2.290 54.985 57.345 -0.117 0.000 1.206 59 W CB 2.148 31.658 29.460 0.084 0.000 1.385 59 W HN 0.410 nan 8.180 nan 0.000 0.522 60 P HA 0.238 nan 4.420 nan 0.000 0.276 60 P C -0.636 176.286 177.300 -0.630 0.000 1.230 60 P CA 0.186 62.713 63.100 -0.954 0.000 0.776 60 P CB 1.300 32.149 31.700 -1.419 0.000 0.888 61 I N 3.884 124.225 120.570 -0.382 0.000 2.378 61 I HA 0.338 4.517 4.170 0.016 0.000 0.291 61 I C -1.096 174.909 176.117 -0.188 0.000 0.992 61 I CA -1.023 60.098 61.300 -0.299 0.000 1.154 61 I CB 0.708 38.397 38.000 -0.519 0.000 1.315 61 I HN 0.113 nan 8.210 nan 0.000 0.448 62 L N 6.365 127.572 121.223 -0.027 0.000 2.322 62 L HA 0.398 4.748 4.340 0.016 0.000 0.279 62 L C 1.403 178.439 176.870 0.276 0.000 1.036 62 L CA -0.522 54.384 54.840 0.109 0.000 0.807 62 L CB 1.842 43.950 42.059 0.082 0.000 1.226 62 L HN 0.715 nan 8.230 nan 0.000 0.433 63 S N -0.988 114.863 115.700 0.253 0.000 2.507 63 S HA -0.140 4.340 4.470 0.016 0.000 0.235 63 S C 1.696 176.355 174.600 0.098 0.000 0.988 63 S CA 0.779 59.074 58.200 0.159 0.000 0.944 63 S CB -0.300 62.922 63.200 0.036 0.000 0.762 63 S HN 0.808 nan 8.310 nan 0.000 0.526 64 S N 0.756 116.514 115.700 0.098 0.000 2.453 64 S HA 0.348 4.828 4.470 0.016 0.000 0.231 64 S C 1.835 176.480 174.600 0.074 0.000 1.005 64 S CA 0.749 58.990 58.200 0.068 0.000 0.949 64 S CB -0.825 62.410 63.200 0.058 0.000 0.774 64 S HN 1.412 nan 8.310 nan 0.000 0.510 65 G N 0.754 109.618 108.800 0.108 0.000 2.213 65 G HA2 -0.179 3.791 3.960 0.016 0.000 0.236 65 G HA3 -0.179 3.791 3.960 0.016 0.000 0.236 65 G C -0.353 174.599 174.900 0.086 0.000 0.991 65 G CA 0.088 45.250 45.100 0.103 0.000 0.629 65 G HN 0.542 nan 8.290 nan 0.000 0.517 66 D N 0.263 120.711 120.400 0.079 0.000 2.329 66 D HA 0.501 5.151 4.640 0.016 0.000 0.246 66 D C 0.724 177.084 176.300 0.099 0.000 1.111 66 D CA -0.197 53.847 54.000 0.073 0.000 0.941 66 D CB 1.793 42.626 40.800 0.054 0.000 1.169 66 D HN 0.128 nan 8.370 nan 0.000 0.441 67 V N 1.970 121.954 119.914 0.116 0.000 2.546 67 V HA -0.024 4.106 4.120 0.016 0.000 0.284 67 V C 0.063 176.279 176.094 0.204 0.000 1.050 67 V CA -0.620 61.803 62.300 0.204 0.000 0.981 67 V CB 0.496 32.447 31.823 0.213 0.000 0.990 67 V HN 0.391 nan 8.190 nan 0.000 0.474 68 Y N 4.361 124.702 120.300 0.068 0.000 2.810 68 Y HA 0.096 4.656 4.550 0.018 0.000 0.332 68 Y C 1.240 177.152 175.900 0.020 0.000 1.243 68 Y CA 0.860 58.877 58.100 -0.138 0.000 1.537 68 Y CB 0.841 38.892 38.460 -0.680 0.000 1.265 68 Y HN 0.730 nan 8.280 nan 0.000 0.572 69 S N 3.015 118.311 115.700 -0.673 0.000 3.009 69 S HA 0.598 5.078 4.470 0.016 0.000 0.254 69 S C 0.140 174.393 174.600 -0.579 0.000 1.004 69 S CA -0.053 57.894 58.200 -0.423 0.000 1.119 69 S CB -0.178 62.931 63.200 -0.152 0.000 1.075 69 S HN 1.608 nan 8.310 nan 0.000 0.618 70 G N -0.559 107.497 108.800 -1.241 0.000 2.406 70 G HA2 0.480 4.449 3.960 0.016 0.000 0.680 70 G HA3 0.480 4.449 3.960 0.016 0.000 0.680 70 G C 0.129 174.829 174.900 -0.333 0.000 1.338 70 G CA -0.148 44.602 45.100 -0.583 0.000 0.941 70 G HN 1.970 nan 8.290 nan 0.000 0.633 71 G N -0.960 107.842 108.800 0.004 0.000 2.615 71 G HA2 0.302 4.272 3.960 0.016 0.000 0.218 71 G HA3 0.302 4.272 3.960 0.016 0.000 0.218 71 G C 0.574 175.614 174.900 0.235 0.000 1.339 71 G CA 0.750 45.902 45.100 0.086 0.000 0.884 71 G HN 2.323 nan 8.290 nan 0.000 0.559 72 S N 1.638 117.439 115.700 0.169 0.000 2.525 72 S HA 0.420 4.900 4.470 0.016 0.000 0.285 72 S C 0.041 174.758 174.600 0.194 0.000 1.283 72 S CA 0.110 58.407 58.200 0.161 0.000 1.072 72 S CB 0.806 64.064 63.200 0.096 0.000 0.867 72 S HN 0.632 nan 8.310 nan 0.000 0.492 73 P HA 0.205 nan 4.420 nan 0.000 0.245 73 P C 0.920 178.128 177.300 -0.154 0.000 1.206 73 P CA 0.671 63.615 63.100 -0.260 0.000 0.781 73 P CB -0.527 30.883 31.700 -0.484 0.000 0.994 74 G N 0.643 109.438 108.800 -0.007 0.000 2.645 74 G HA2 -0.135 3.834 3.960 0.016 0.000 0.239 74 G HA3 -0.135 3.834 3.960 0.016 0.000 0.239 74 G C 0.734 175.678 174.900 0.073 0.000 1.331 74 G CA -0.094 45.024 45.100 0.031 0.000 0.890 74 G HN 0.351 nan 8.290 nan 0.000 0.572 75 A N -0.846 122.039 122.820 0.109 0.000 2.252 75 A HA 0.461 4.790 4.320 0.016 0.000 0.213 75 A C 0.613 178.288 177.584 0.151 0.000 1.188 75 A CA 1.375 53.533 52.037 0.201 0.000 0.863 75 A CB 0.134 19.249 19.000 0.192 0.000 0.893 75 A HN 0.628 nan 8.150 nan 0.000 0.495 76 D N 0.844 121.281 120.400 0.062 0.000 2.175 76 D HA 0.544 5.194 4.640 0.016 0.000 0.248 76 D C -0.095 176.105 176.300 -0.167 0.000 1.047 76 D CA -0.018 53.973 54.000 -0.014 0.000 0.883 76 D CB 1.038 41.867 40.800 0.047 0.000 1.180 76 D HN 0.080 nan 8.370 nan 0.000 0.438 77 R N 0.533 120.887 120.500 -0.244 0.000 2.771 77 R HA 0.564 4.913 4.340 0.016 0.000 0.274 77 R C -1.077 175.006 176.300 -0.362 0.000 0.987 77 R CA -0.988 54.912 56.100 -0.332 0.000 0.908 77 R CB 1.744 31.800 30.300 -0.408 0.000 1.213 77 R HN 0.179 nan 8.270 nan 0.000 0.468 78 V N 2.043 121.803 119.914 -0.258 0.000 2.435 78 V HA 0.390 4.520 4.120 0.016 0.000 0.290 78 V C -0.160 175.832 176.094 -0.171 0.000 1.030 78 V CA -0.774 61.387 62.300 -0.232 0.000 0.881 78 V CB 2.039 33.789 31.823 -0.121 0.000 0.983 78 V HN 0.411 nan 8.190 nan 0.000 0.445 79 V N 6.404 126.121 119.914 -0.329 0.000 2.398 79 V HA 0.620 4.749 4.120 0.016 0.000 0.286 79 V C -0.413 175.531 176.094 -0.250 0.000 1.026 79 V CA -0.450 61.595 62.300 -0.424 0.000 0.868 79 V CB 1.051 32.384 31.823 -0.816 0.000 0.982 79 V HN 0.785 nan 8.190 nan 0.000 0.443 80 F N 3.030 122.877 119.950 -0.171 0.000 2.650 80 F HA 0.872 5.408 4.527 0.014 0.000 0.320 80 F C -0.388 175.461 175.800 0.083 0.000 1.091 80 F CA -1.178 56.767 58.000 -0.091 0.000 0.962 80 F CB 1.398 40.346 39.000 -0.088 0.000 1.363 80 F HN 0.479 nan 8.300 nan 0.000 0.482 81 N N -0.369 118.448 118.700 0.194 0.000 2.813 81 N HA 0.277 5.026 4.740 0.016 0.000 0.320 81 N C 0.413 176.100 175.510 0.294 0.000 1.315 81 N CA -0.462 52.681 53.050 0.156 0.000 0.871 81 N CB 0.335 38.872 38.487 0.085 0.000 1.241 81 N HN 0.739 nan 8.380 nan 0.000 0.602 82 E N -0.769 119.579 120.200 0.247 0.000 2.160 82 E HA -0.056 4.303 4.350 0.016 0.000 0.195 82 E C 0.175 176.958 176.600 0.305 0.000 0.991 82 E CA 1.267 57.858 56.400 0.319 0.000 0.810 82 E CB -0.252 29.590 29.700 0.236 0.000 0.742 82 E HN 0.511 nan 8.360 nan 0.000 0.466 83 N N 0.720 119.505 118.700 0.140 0.000 2.313 83 N HA -0.013 4.737 4.740 0.016 0.000 0.207 83 N C -0.474 174.932 175.510 -0.173 0.000 1.141 83 N CA 0.255 53.323 53.050 0.029 0.000 0.830 83 N CB -0.284 38.213 38.487 0.017 0.000 1.008 83 N HN 0.302 nan 8.380 nan 0.000 0.481 84 N N 0.854 119.378 118.700 -0.293 0.000 2.740 84 N HA -0.215 4.535 4.740 0.016 0.000 0.248 84 N C -1.144 174.212 175.510 -0.257 0.000 1.062 84 N CA 0.252 52.948 53.050 -0.590 0.000 0.704 84 N CB -0.526 37.170 38.487 -1.318 0.000 0.968 84 N HN 0.410 nan 8.380 nan 0.000 0.547 85 Q N 0.787 120.542 119.800 -0.074 0.000 2.282 85 Q HA 0.387 4.737 4.340 0.016 0.000 0.260 85 Q C -0.279 175.714 176.000 -0.012 0.000 0.964 85 Q CA -0.845 54.930 55.803 -0.046 0.000 0.880 85 Q CB 2.017 30.748 28.738 -0.012 0.000 1.286 85 Q HN 0.282 nan 8.270 nan 0.000 0.445 86 L N 1.959 123.151 121.223 -0.052 0.000 2.418 86 L HA 0.198 4.547 4.340 0.016 0.000 0.274 86 L C 0.394 177.181 176.870 -0.139 0.000 1.135 86 L CA 0.703 55.492 54.840 -0.086 0.000 0.870 86 L CB 0.609 42.608 42.059 -0.099 0.000 1.154 86 L HN 0.850 nan 8.230 nan 0.000 0.462 87 A N 3.789 126.434 122.820 -0.292 0.000 1.911 87 A HA 0.653 4.983 4.320 0.016 0.000 0.212 87 A C 0.979 178.229 177.584 -0.556 0.000 1.189 87 A CA 0.905 52.596 52.037 -0.575 0.000 0.639 87 A CB -0.503 17.768 19.000 -1.215 0.000 0.839 87 A HN 1.023 nan 8.150 nan 0.000 0.449 88 G N -2.685 105.795 108.800 -0.534 0.000 2.320 88 G HA2 0.446 4.415 3.960 0.016 0.000 0.296 88 G HA3 0.446 4.415 3.960 0.016 0.000 0.296 88 G C -1.882 172.752 174.900 -0.444 0.000 1.306 88 G CA 0.058 44.948 45.100 -0.350 0.000 0.836 88 G HN 0.583 nan 8.290 nan 0.000 0.517 89 V N 1.289 120.955 119.914 -0.413 0.000 2.483 89 V HA 0.675 4.805 4.120 0.016 0.000 0.297 89 V C 0.274 176.165 176.094 -0.339 0.000 1.027 89 V CA -0.531 61.499 62.300 -0.450 0.000 0.855 89 V CB 0.947 32.403 31.823 -0.612 0.000 0.995 89 V HN 0.928 nan 8.190 nan 0.000 0.424 90 I N 1.418 121.754 120.570 -0.391 0.000 3.067 90 I HA 0.975 5.154 4.170 0.016 0.000 0.312 90 I C -0.458 175.581 176.117 -0.130 0.000 1.073 90 I CA -0.557 60.547 61.300 -0.328 0.000 1.016 90 I CB 2.668 40.309 38.000 -0.598 0.000 1.227 90 I HN 0.571 nan 8.210 nan 0.000 0.456 91 T N -0.611 114.018 114.554 0.126 0.000 2.889 91 T HA 0.367 4.726 4.350 0.016 0.000 0.315 91 T C 0.044 174.932 174.700 0.313 0.000 1.291 91 T CA -0.396 61.837 62.100 0.222 0.000 1.028 91 T CB 1.226 70.181 68.868 0.145 0.000 1.235 91 T HN 0.733 nan 8.240 nan 0.000 0.491 92 H N 1.639 120.844 119.070 0.225 0.000 2.535 92 H HA 0.159 4.724 4.556 0.016 0.000 0.273 92 H C 0.810 176.163 175.328 0.041 0.000 0.983 92 H CA 0.658 56.703 56.048 -0.005 0.000 1.238 92 H CB 0.075 29.777 29.762 -0.099 0.000 1.412 92 H HN 0.485 nan 8.280 nan 0.000 0.562 93 T N 0.361 115.028 114.554 0.188 0.000 2.867 93 T HA 0.241 4.600 4.350 0.016 0.000 0.297 93 T C 1.200 175.966 174.700 0.111 0.000 0.989 93 T CA 0.885 63.061 62.100 0.125 0.000 1.159 93 T CB 0.433 69.366 68.868 0.107 0.000 0.928 93 T HN 0.618 nan 8.240 nan 0.000 0.538 94 G N 2.012 110.862 108.800 0.085 0.000 2.148 94 G HA2 -0.021 3.949 3.960 0.016 0.000 0.254 94 G HA3 -0.021 3.949 3.960 0.016 0.000 0.254 94 G C 0.109 175.060 174.900 0.084 0.000 0.981 94 G CA -0.087 45.058 45.100 0.075 0.000 0.670 94 G HN 1.181 nan 8.290 nan 0.000 0.528 95 A N -0.053 122.823 122.820 0.094 0.000 2.365 95 A HA 0.889 5.219 4.320 0.016 0.000 0.318 95 A C 0.460 178.077 177.584 0.055 0.000 1.091 95 A CA 0.613 52.706 52.037 0.093 0.000 0.763 95 A CB 1.221 20.304 19.000 0.139 0.000 1.248 95 A HN 1.851 nan 8.150 nan 0.000 0.442 96 S N 1.701 117.423 115.700 0.037 0.000 2.564 96 S HA 0.544 5.024 4.470 0.016 0.000 0.278 96 S C 1.064 175.657 174.600 -0.011 0.000 1.333 96 S CA 0.268 58.474 58.200 0.011 0.000 1.048 96 S CB 0.503 63.708 63.200 0.008 0.000 0.900 96 S HN 2.650 nan 8.310 nan 0.000 0.505 97 G N 2.436 111.215 108.800 -0.036 0.000 2.622 97 G HA2 -0.388 3.582 3.960 0.016 0.000 0.307 97 G HA3 -0.388 3.582 3.960 0.016 0.000 0.307 97 G C 0.605 175.423 174.900 -0.136 0.000 1.226 97 G CA 0.583 45.641 45.100 -0.070 0.000 0.997 97 G HN 1.926 nan 8.290 nan 0.000 0.551 98 N N 1.066 119.683 118.700 -0.139 0.000 2.279 98 N HA 0.342 5.092 4.740 0.016 0.000 0.226 98 N C 0.665 176.121 175.510 -0.089 0.000 1.126 98 N CA 0.863 53.770 53.050 -0.238 0.000 0.846 98 N CB -0.210 38.188 38.487 -0.149 0.000 1.050 98 N HN 0.639 nan 8.380 nan 0.000 0.502 99 N N -0.336 118.350 118.700 -0.024 0.000 2.379 99 N HA 0.538 5.288 4.740 0.016 0.000 0.260 99 N C -1.050 174.441 175.510 -0.032 0.000 1.254 99 N CA 0.228 53.297 53.050 0.033 0.000 0.958 99 N CB 0.391 38.923 38.487 0.075 0.000 1.208 99 N HN 0.259 nan 8.380 nan 0.000 0.532 100 F N -0.680 119.435 119.950 0.275 0.000 2.577 100 F HA 0.497 5.030 4.527 0.011 0.000 0.318 100 F C 0.102 176.126 175.800 0.373 0.000 1.065 100 F CA -0.864 57.299 58.000 0.271 0.000 0.929 100 F CB 1.548 40.748 39.000 0.333 0.000 1.237 100 F HN 0.102 nan 8.300 nan 0.000 0.468 101 V N -1.582 118.655 119.914 0.540 0.000 3.007 101 V HA 0.601 4.731 4.120 0.016 0.000 0.311 101 V C -0.631 175.570 176.094 0.178 0.000 1.120 101 V CA -1.122 61.431 62.300 0.422 0.000 0.980 101 V CB 1.719 33.690 31.823 0.247 0.000 1.033 101 V HN 0.749 nan 8.190 nan 0.000 0.429 102 E N 0.732 120.924 120.200 -0.013 0.000 2.390 102 E HA 0.329 4.689 4.350 0.016 0.000 0.261 102 E C -0.735 175.848 176.600 -0.029 0.000 1.076 102 E CA -0.392 55.886 56.400 -0.202 0.000 0.905 102 E CB 1.303 30.832 29.700 -0.285 0.000 0.984 102 E HN 0.840 nan 8.360 nan 0.000 0.427 103 c N 2.488 121.080 118.600 -0.014 0.000 2.527 103 c HA 0.223 4.802 4.570 0.016 0.000 0.396 103 c C 1.160 175.312 174.090 0.103 0.000 1.289 103 c CA -0.628 55.750 56.329 0.081 0.000 2.047 103 c CB -0.228 42.365 42.510 0.138 0.000 2.568 103 c HN 0.727 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.603 114.554 0.082 0.000 3.816 104 T HA 0.000 4.360 4.350 0.016 0.000 0.228 104 T CA 0.000 62.128 62.100 0.047 0.000 1.349 104 T CB 0.000 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658