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 7rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNWEGFDF 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 0.000 177.565 177.584 -0.031 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 1.187 119.764 118.600 -0.039 0.000 2.365 2 c HA 0.525 5.091 4.570 -0.006 0.000 0.351 2 c C 1.189 175.238 174.090 -0.069 0.000 1.240 2 c CA -0.368 55.941 56.329 -0.032 0.000 2.062 2 c CB 0.638 43.130 42.510 -0.031 0.000 2.387 2 c HN 0.887 nan 8.230 nan 0.000 0.537 3 D N -0.169 120.189 120.400 -0.071 0.000 2.213 3 D HA 0.030 4.667 4.640 -0.006 0.000 0.205 3 D C -0.428 175.531 176.300 -0.568 0.000 0.961 3 D CA 1.568 55.403 54.000 -0.274 0.000 0.853 3 D CB 0.220 40.894 40.800 -0.210 0.000 0.967 3 D HN 0.674 nan 8.370 nan 0.000 0.496 4 Y N -0.554 119.777 120.300 0.053 0.000 2.433 4 Y HA 0.299 4.843 4.550 -0.010 0.000 0.337 4 Y C -0.363 175.573 175.900 0.061 0.000 1.026 4 Y CA -0.828 57.311 58.100 0.066 0.000 1.037 4 Y CB 2.181 40.709 38.460 0.113 0.000 1.245 4 Y HN -0.421 nan 8.280 nan 0.000 0.443 5 T N 2.503 117.149 114.554 0.153 0.000 2.791 5 T HA 0.355 4.701 4.350 -0.006 0.000 0.288 5 T C -0.881 173.863 174.700 0.074 0.000 0.999 5 T CA -0.463 61.671 62.100 0.057 0.000 0.952 5 T CB 0.187 69.057 68.868 0.003 0.000 0.938 5 T HN 0.661 nan 8.240 nan 0.000 0.444 6 c N 4.180 122.820 118.600 0.067 0.000 2.184 6 c HA 0.745 5.311 4.570 -0.006 0.000 0.328 6 c C 1.701 175.811 174.090 0.032 0.000 1.081 6 c CA -0.082 56.297 56.329 0.083 0.000 1.533 6 c CB -1.191 41.431 42.510 0.187 0.000 1.905 6 c HN 1.288 nan 8.230 nan 0.000 0.439 7 G N 3.855 112.667 108.800 0.020 0.000 2.687 7 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.303 7 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.303 7 G C 1.070 175.962 174.900 -0.014 0.000 1.209 7 G CA 0.780 45.885 45.100 0.009 0.000 0.968 7 G HN 1.115 nan 8.290 nan 0.000 0.549 8 S N 0.762 116.446 115.700 -0.026 0.000 2.539 8 S HA 0.319 4.785 4.470 -0.006 0.000 0.221 8 S C 0.494 175.036 174.600 -0.096 0.000 0.987 8 S CA 0.395 58.566 58.200 -0.048 0.000 0.929 8 S CB 0.304 63.483 63.200 -0.035 0.000 0.832 8 S HN 0.612 nan 8.310 nan 0.000 0.492 9 N N 1.810 120.433 118.700 -0.128 0.000 2.520 9 N HA 0.286 5.023 4.740 -0.006 0.000 0.273 9 N C -1.049 174.200 175.510 -0.436 0.000 1.155 9 N CA -0.246 52.623 53.050 -0.303 0.000 0.967 9 N CB 1.236 39.538 38.487 -0.309 0.000 1.092 9 N HN 0.319 nan 8.380 nan 0.000 0.457 10 c N 4.187 122.468 118.600 -0.532 0.000 2.322 10 c HA 0.599 5.165 4.570 -0.006 0.000 0.324 10 c C -1.252 172.544 174.090 -0.490 0.000 1.284 10 c CA -0.534 55.570 56.329 -0.375 0.000 1.606 10 c CB -1.423 40.974 42.510 -0.187 0.000 2.251 10 c HN 0.588 nan 8.230 nan 0.000 0.502 11 Y N 3.356 123.699 120.300 0.072 0.000 2.462 11 Y HA 0.576 5.121 4.550 -0.010 0.000 0.346 11 Y C 0.592 176.567 175.900 0.125 0.000 0.976 11 Y CA -0.521 57.638 58.100 0.097 0.000 1.044 11 Y CB 1.874 40.401 38.460 0.113 0.000 1.230 11 Y HN 0.732 nan 8.280 nan 0.000 0.455 12 S N -0.390 115.473 115.700 0.272 0.000 2.690 12 S HA 0.360 4.826 4.470 -0.006 0.000 0.291 12 S C 0.757 175.486 174.600 0.215 0.000 1.138 12 S CA -0.391 57.915 58.200 0.177 0.000 1.013 12 S CB 1.589 64.852 63.200 0.105 0.000 1.053 12 S HN 0.601 nan 8.310 nan 0.000 0.539 13 S N 1.506 117.304 115.700 0.163 0.000 2.370 13 S HA -0.153 4.313 4.470 -0.006 0.000 0.226 13 S C 2.268 176.933 174.600 0.108 0.000 1.033 13 S CA 1.721 60.024 58.200 0.173 0.000 1.011 13 S CB -0.873 62.392 63.200 0.108 0.000 0.852 13 S HN 0.956 nan 8.310 nan 0.000 0.457 14 S N 1.994 117.742 115.700 0.080 0.000 2.383 14 S HA -0.178 4.288 4.470 -0.006 0.000 0.229 14 S C 1.384 176.017 174.600 0.055 0.000 1.030 14 S CA 1.320 59.552 58.200 0.054 0.000 1.002 14 S CB -0.530 62.698 63.200 0.046 0.000 0.829 14 S HN 0.378 nan 8.310 nan 0.000 0.467 15 D N 1.382 121.832 120.400 0.085 0.000 2.117 15 D HA -0.006 4.630 4.640 -0.006 0.000 0.198 15 D C 2.183 178.482 176.300 -0.002 0.000 0.982 15 D CA 1.054 55.098 54.000 0.073 0.000 0.828 15 D CB -0.427 40.470 40.800 0.162 0.000 0.967 15 D HN 0.343 nan 8.370 nan 0.000 0.464 16 V N 0.957 120.864 119.914 -0.012 0.000 2.295 16 V HA -0.217 3.900 4.120 -0.006 0.000 0.246 16 V C 2.554 178.613 176.094 -0.059 0.000 1.049 16 V CA 1.603 63.844 62.300 -0.099 0.000 1.024 16 V CB -0.562 31.181 31.823 -0.134 0.000 0.648 16 V HN 0.127 nan 8.190 nan 0.000 0.447 17 S N -0.207 115.480 115.700 -0.022 0.000 2.370 17 S HA -0.227 4.239 4.470 -0.006 0.000 0.226 17 S C 2.077 176.654 174.600 -0.039 0.000 1.033 17 S CA 2.092 60.272 58.200 -0.034 0.000 1.011 17 S CB -0.456 62.733 63.200 -0.017 0.000 0.852 17 S HN 0.712 nan 8.310 nan 0.000 0.457 18 T N 2.247 116.794 114.554 -0.011 0.000 2.737 18 T HA -0.017 4.329 4.350 -0.006 0.000 0.265 18 T C 2.162 176.874 174.700 0.019 0.000 1.038 18 T CA 1.207 63.308 62.100 0.002 0.000 1.144 18 T CB -0.523 68.362 68.868 0.028 0.000 0.866 18 T HN 0.462 nan 8.240 nan 0.000 0.434 19 A N 1.278 124.130 122.820 0.053 0.000 1.877 19 A HA -0.191 4.125 4.320 -0.006 0.000 0.216 19 A C 2.296 179.928 177.584 0.079 0.000 1.186 19 A CA 1.973 54.121 52.037 0.186 0.000 0.620 19 A CB -0.846 18.240 19.000 0.144 0.000 0.822 19 A HN 0.563 nan 8.150 nan 0.000 0.443 20 Q N -0.557 119.222 119.800 -0.035 0.000 2.061 20 Q HA -0.179 4.157 4.340 -0.006 0.000 0.204 20 Q C 2.191 177.969 176.000 -0.370 0.000 0.984 20 Q CA 1.862 57.548 55.803 -0.194 0.000 0.846 20 Q CB -0.370 28.269 28.738 -0.164 0.000 0.902 20 Q HN 0.608 nan 8.270 nan 0.000 0.421 21 A N 0.498 123.177 122.820 -0.235 0.000 1.933 21 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 21 A C 2.218 179.646 177.584 -0.259 0.000 1.175 21 A CA 1.682 53.589 52.037 -0.217 0.000 0.628 21 A CB -0.852 18.071 19.000 -0.129 0.000 0.814 21 A HN 0.570 nan 8.150 nan 0.000 0.444 22 A N -0.515 122.138 122.820 -0.278 0.000 1.872 22 A HA 0.196 4.512 4.320 -0.006 0.000 0.214 22 A C 2.422 179.555 177.584 -0.752 0.000 1.187 22 A CA 1.766 53.593 52.037 -0.351 0.000 0.614 22 A CB -1.374 17.552 19.000 -0.123 0.000 0.826 22 A HN 0.691 nan 8.150 nan 0.000 0.442 23 G N -1.751 106.321 108.800 -1.214 0.000 2.421 23 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.216 23 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.216 23 G C 1.573 176.054 174.900 -0.698 0.000 1.171 23 G CA 1.279 45.554 45.100 -1.375 0.000 0.775 23 G HN 0.537 nan 8.290 nan 0.000 0.543 24 Y N 1.397 121.139 120.300 -0.929 0.000 2.224 24 Y HA -0.119 4.427 4.550 -0.007 0.000 0.289 24 Y C 3.118 178.834 175.900 -0.306 0.000 1.146 24 Y CA 2.197 59.885 58.100 -0.685 0.000 1.182 24 Y CB -0.148 37.877 38.460 -0.724 0.000 0.983 24 Y HN 0.175 nan 8.280 nan 0.000 0.524 25 K N 0.404 120.649 120.400 -0.257 0.000 2.057 25 K HA -0.148 4.168 4.320 -0.006 0.000 0.207 25 K C 2.051 178.507 176.600 -0.240 0.000 1.049 25 K CA 1.735 57.900 56.287 -0.203 0.000 0.931 25 K CB -0.986 31.422 32.500 -0.153 0.000 0.714 25 K HN 0.600 nan 8.250 nan 0.000 0.440 26 L N -0.155 120.908 121.223 -0.267 0.000 2.083 26 L HA -0.087 4.249 4.340 -0.006 0.000 0.209 26 L C 2.843 179.612 176.870 -0.169 0.000 1.083 26 L CA 2.093 56.822 54.840 -0.185 0.000 0.752 26 L CB -0.642 41.317 42.059 -0.167 0.000 0.899 26 L HN 0.514 nan 8.230 nan 0.000 0.433 27 H N 0.361 119.229 119.070 -0.337 0.000 2.319 27 H HA -0.197 4.356 4.556 -0.005 0.000 0.299 27 H C 2.144 177.224 175.328 -0.415 0.000 1.092 27 H CA 2.022 57.834 56.048 -0.394 0.000 1.302 27 H CB 0.085 29.530 29.762 -0.529 0.000 1.373 27 H HN 0.280 nan 8.280 nan 0.000 0.497 28 E N -0.420 119.421 120.200 -0.598 0.000 2.085 28 E HA -0.155 4.191 4.350 -0.006 0.000 0.194 28 E C 1.166 177.577 176.600 -0.315 0.000 0.994 28 E CA 1.244 57.357 56.400 -0.480 0.000 0.801 28 E CB 0.039 29.554 29.700 -0.308 0.000 0.743 28 E HN 0.620 nan 8.360 nan 0.000 0.453 29 D N -0.697 119.559 120.400 -0.241 0.000 2.363 29 D HA 0.020 4.656 4.640 -0.006 0.000 0.226 29 D C 0.846 177.063 176.300 -0.138 0.000 1.020 29 D CA 0.770 54.677 54.000 -0.155 0.000 0.892 29 D CB 0.244 40.978 40.800 -0.110 0.000 0.900 29 D HN 0.279 nan 8.370 nan 0.000 0.531 30 G N 1.521 110.208 108.800 -0.188 0.000 2.305 30 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.287 30 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.287 30 G C 0.109 174.976 174.900 -0.055 0.000 1.036 30 G CA 0.560 45.582 45.100 -0.131 0.000 0.887 30 G HN 0.342 nan 8.290 nan 0.000 0.505 31 E N -0.221 119.954 120.200 -0.041 0.000 2.263 31 E HA 0.827 5.174 4.350 -0.006 0.000 0.264 31 E C 0.339 176.985 176.600 0.078 0.000 0.923 31 E CA 0.104 56.512 56.400 0.013 0.000 0.802 31 E CB 1.574 31.273 29.700 -0.001 0.000 1.228 31 E HN 0.610 nan 8.360 nan 0.000 0.417 32 T N -0.651 113.976 114.554 0.122 0.000 2.883 32 T HA 0.750 5.096 4.350 -0.006 0.000 0.301 32 T C -0.716 174.125 174.700 0.235 0.000 1.158 32 T CA -0.475 61.755 62.100 0.216 0.000 1.007 32 T CB 0.907 69.895 68.868 0.201 0.000 1.186 32 T HN 0.648 nan 8.240 nan 0.000 0.499 33 V N -2.040 118.091 119.914 0.361 0.000 3.007 33 V HA 1.006 5.122 4.120 -0.006 0.000 0.311 33 V C 0.364 176.691 176.094 0.388 0.000 1.120 33 V CA -0.071 62.415 62.300 0.310 0.000 0.980 33 V CB 0.742 32.731 31.823 0.277 0.000 1.033 33 V HN 2.295 nan 8.190 nan 0.000 0.429 34 G N 2.295 111.252 108.800 0.261 0.000 2.712 34 G HA2 0.033 3.989 3.960 -0.006 0.000 0.686 34 G HA3 0.033 3.989 3.960 -0.006 0.000 0.686 34 G C 0.611 175.646 174.900 0.224 0.000 1.321 34 G CA 0.408 45.703 45.100 0.325 0.000 0.813 34 G HN 2.411 nan 8.290 nan 0.000 0.599 35 S N -0.461 115.355 115.700 0.193 0.000 2.399 35 S HA -0.116 4.350 4.470 -0.006 0.000 0.231 35 S C 1.445 176.088 174.600 0.072 0.000 1.022 35 S CA 1.828 60.098 58.200 0.116 0.000 0.983 35 S CB -0.234 63.027 63.200 0.102 0.000 0.803 35 S HN 0.751 nan 8.310 nan 0.000 0.480 36 N N 1.072 119.810 118.700 0.063 0.000 2.314 36 N HA 0.208 4.944 4.740 -0.006 0.000 0.200 36 N C -0.844 174.514 175.510 -0.253 0.000 1.135 36 N CA 0.195 53.173 53.050 -0.120 0.000 0.835 36 N CB 0.139 38.517 38.487 -0.182 0.000 0.989 36 N HN 0.210 nan 8.380 nan 0.000 0.478 37 S N 0.933 116.607 115.700 -0.045 0.000 3.341 37 S HA -0.217 4.249 4.470 -0.006 0.000 0.414 37 S C -0.794 173.857 174.600 0.084 0.000 0.869 37 S CA 0.501 58.736 58.200 0.058 0.000 1.349 37 S CB -1.389 61.844 63.200 0.055 0.000 0.938 37 S HN 0.357 nan 8.310 nan 0.000 0.615 38 Y N 1.549 122.094 120.300 0.407 0.000 2.352 38 Y HA 0.540 5.086 4.550 -0.006 0.000 0.326 38 Y C -1.800 174.479 175.900 0.632 0.000 1.166 38 Y CA -2.361 56.022 58.100 0.471 0.000 1.182 38 Y CB 0.791 39.440 38.460 0.316 0.000 1.216 38 Y HN 0.176 nan 8.280 nan 0.000 0.474 39 P HA 0.183 nan 4.420 nan 0.000 0.277 39 P C -1.237 176.331 177.300 0.448 0.000 1.240 39 P CA -0.067 63.417 63.100 0.641 0.000 0.798 39 P CB 0.985 32.996 31.700 0.519 0.000 0.979 40 H N -2.045 117.263 119.070 0.397 0.000 2.946 40 H HA 0.530 5.082 4.556 -0.006 0.000 0.365 40 H C -0.605 174.914 175.328 0.318 0.000 1.197 40 H CA -1.205 55.025 56.048 0.304 0.000 1.131 40 H CB 0.540 30.381 29.762 0.131 0.000 1.849 40 H HN -0.017 nan 8.280 nan 0.000 0.555 41 K N 0.878 121.568 120.400 0.482 0.000 2.485 41 K HA 0.089 4.405 4.320 -0.006 0.000 0.277 41 K C -1.179 175.589 176.600 0.280 0.000 0.990 41 K CA 0.081 56.465 56.287 0.163 0.000 0.994 41 K CB -0.339 32.205 32.500 0.074 0.000 0.906 41 K HN 0.668 nan 8.250 nan 0.000 0.488 42 Y N 1.827 122.115 120.300 -0.019 0.000 2.331 42 Y HA 0.392 4.938 4.550 -0.007 0.000 0.334 42 Y C -0.611 175.361 175.900 0.119 0.000 0.960 42 Y CA -0.969 57.176 58.100 0.075 0.000 1.130 42 Y CB 1.174 39.615 38.460 -0.032 0.000 1.164 42 Y HN 0.753 nan 8.280 nan 0.000 0.458 43 N N 4.529 122.867 118.700 -0.603 0.000 2.425 43 N HA 0.137 4.873 4.740 -0.006 0.000 0.268 43 N C -0.728 174.351 175.510 -0.718 0.000 0.991 43 N CA -0.590 52.221 53.050 -0.399 0.000 0.931 43 N CB 0.579 39.027 38.487 -0.064 0.000 1.130 43 N HN 0.524 nan 8.380 nan 0.000 0.493 44 N N 2.578 121.038 118.700 -0.399 0.000 3.111 44 N HA -0.007 4.729 4.740 -0.006 0.000 0.302 44 N C 0.663 175.993 175.510 -0.300 0.000 1.317 44 N CA -0.435 52.388 53.050 -0.378 0.000 1.151 44 N CB -0.011 38.441 38.487 -0.059 0.000 1.456 44 N HN 0.721 nan 8.380 nan 0.000 0.547 45 W N -0.317 120.809 121.300 -0.289 0.000 2.421 45 W HA -0.028 4.633 4.660 0.002 0.000 0.270 45 W C 0.366 176.748 176.519 -0.230 0.000 1.233 45 W CA 0.298 57.521 57.345 -0.203 0.000 1.226 45 W CB -0.233 29.140 29.460 -0.145 0.000 1.121 45 W HN 0.264 nan 8.180 nan 0.000 0.579 46 E N 0.467 120.065 120.200 -1.002 0.000 2.427 46 E HA 0.092 4.438 4.350 -0.006 0.000 0.196 46 E C 1.641 177.871 176.600 -0.616 0.000 1.028 46 E CA 0.672 56.490 56.400 -0.969 0.000 0.864 46 E CB -0.485 28.396 29.700 -1.365 0.000 0.813 46 E HN 0.382 nan 8.360 nan 0.000 0.514 47 G N 1.506 109.977 108.800 -0.548 0.000 2.225 47 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.264 47 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.264 47 G C -0.133 174.577 174.900 -0.317 0.000 1.060 47 G CA -0.224 44.676 45.100 -0.332 0.000 0.833 47 G HN 0.083 nan 8.290 nan 0.000 0.498 48 F N 0.273 119.928 119.950 -0.492 0.000 2.553 48 F HA 0.303 4.830 4.527 -0.001 0.000 0.356 48 F C 1.201 176.631 175.800 -0.616 0.000 1.142 48 F CA -0.837 56.793 58.000 -0.616 0.000 1.322 48 F CB 0.471 38.897 39.000 -0.958 0.000 1.126 48 F HN 0.232 nan 8.300 nan 0.000 0.599 49 D N 2.162 122.471 120.400 -0.151 0.000 2.608 49 D HA 0.115 4.751 4.640 -0.006 0.000 0.224 49 D C -1.003 175.326 176.300 0.050 0.000 1.123 49 D CA -0.074 53.889 54.000 -0.061 0.000 1.030 49 D CB -0.818 39.980 40.800 -0.002 0.000 1.093 49 D HN 0.066 nan 8.370 nan 0.000 0.497 50 F N 0.969 120.937 119.950 0.030 0.000 2.410 50 F HA 0.167 4.690 4.527 -0.007 0.000 0.348 50 F C 1.774 177.613 175.800 0.064 0.000 1.106 50 F CA -1.511 56.489 58.000 -0.001 0.000 1.163 50 F CB 1.464 40.387 39.000 -0.129 0.000 1.129 50 F HN 0.272 nan 8.300 nan 0.000 0.516 51 S N 0.562 116.413 115.700 0.250 0.000 2.575 51 S HA 0.244 4.711 4.470 -0.006 0.000 0.215 51 S C 0.169 174.870 174.600 0.169 0.000 0.966 51 S CA -0.178 58.124 58.200 0.170 0.000 0.911 51 S CB -0.330 62.940 63.200 0.117 0.000 0.780 51 S HN 0.266 nan 8.310 nan 0.000 0.514 52 V N 2.701 122.751 119.914 0.228 0.000 2.667 52 V HA 0.592 4.708 4.120 -0.006 0.000 0.308 52 V C 0.319 176.601 176.094 0.314 0.000 1.048 52 V CA -0.654 61.776 62.300 0.215 0.000 0.928 52 V CB 2.064 33.985 31.823 0.164 0.000 1.004 52 V HN 0.618 nan 8.190 nan 0.000 0.444 53 S N 3.239 119.036 115.700 0.161 0.000 2.617 53 S HA 0.493 4.959 4.470 -0.006 0.000 0.269 53 S C 0.221 174.659 174.600 -0.269 0.000 1.292 53 S CA -0.380 57.845 58.200 0.041 0.000 1.010 53 S CB 1.227 64.433 63.200 0.009 0.000 0.944 53 S HN 0.963 nan 8.310 nan 0.000 0.536 54 S N 0.970 116.322 115.700 -0.581 0.000 2.661 54 S HA 0.556 5.022 4.470 -0.006 0.000 0.265 54 S C -2.627 171.738 174.600 -0.391 0.000 1.225 54 S CA -1.132 56.477 58.200 -0.985 0.000 0.986 54 S CB -1.048 61.655 63.200 -0.829 0.000 1.008 54 S HN 0.686 nan 8.310 nan 0.000 0.565 55 P HA 0.325 nan 4.420 nan 0.000 0.272 55 P C -1.255 175.689 177.300 -0.594 0.000 1.230 55 P CA -0.168 62.659 63.100 -0.455 0.000 0.788 55 P CB 0.022 31.541 31.700 -0.303 0.000 0.949 56 Y N -0.436 119.660 120.300 -0.340 0.000 2.509 56 Y HA 0.555 5.105 4.550 -0.001 0.000 0.341 56 Y C -0.108 175.357 175.900 -0.725 0.000 1.038 56 Y CA -0.302 57.601 58.100 -0.327 0.000 1.089 56 Y CB 1.385 39.833 38.460 -0.021 0.000 1.241 56 Y HN 0.276 nan 8.280 nan 0.000 0.468 57 Y N -0.198 119.929 120.300 -0.287 0.000 2.512 57 Y HA 0.443 4.989 4.550 -0.006 0.000 0.348 57 Y C -0.516 174.999 175.900 -0.641 0.000 0.990 57 Y CA -1.494 56.315 58.100 -0.485 0.000 1.033 57 Y CB 2.086 40.086 38.460 -0.767 0.000 1.259 57 Y HN 0.556 nan 8.280 nan 0.000 0.461 58 E N 2.557 122.644 120.200 -0.188 0.000 2.195 58 E HA 0.410 4.757 4.350 -0.006 0.000 0.271 58 E C -1.575 175.080 176.600 0.092 0.000 0.923 58 E CA -0.875 55.413 56.400 -0.185 0.000 0.790 58 E CB 2.755 32.327 29.700 -0.213 0.000 1.155 58 E HN 0.700 nan 8.360 nan 0.000 0.402 59 W N 3.829 125.060 121.300 -0.115 0.000 3.129 59 W HA 0.344 5.000 4.660 -0.007 0.000 0.333 59 W C -3.047 173.312 176.519 -0.267 0.000 1.141 59 W CA -2.591 54.721 57.345 -0.056 0.000 1.224 59 W CB 2.020 31.616 29.460 0.226 0.000 1.393 59 W HN 0.423 nan 8.180 nan 0.000 0.499 60 P HA 0.164 nan 4.420 nan 0.000 0.271 60 P C -0.582 176.250 177.300 -0.779 0.000 1.216 60 P CA 0.324 62.776 63.100 -1.080 0.000 0.771 60 P CB 1.250 32.020 31.700 -1.550 0.000 0.864 61 I N 3.779 124.064 120.570 -0.475 0.000 2.389 61 I HA 0.297 4.463 4.170 -0.006 0.000 0.288 61 I C -0.872 175.097 176.117 -0.246 0.000 0.999 61 I CA -1.146 59.934 61.300 -0.367 0.000 1.129 61 I CB 0.722 38.410 38.000 -0.521 0.000 1.288 61 I HN 0.102 nan 8.210 nan 0.000 0.444 62 L N 6.748 127.918 121.223 -0.088 0.000 2.312 62 L HA 0.307 4.644 4.340 -0.006 0.000 0.281 62 L C 1.589 178.606 176.870 0.245 0.000 1.070 62 L CA -0.373 54.502 54.840 0.058 0.000 0.805 62 L CB 1.856 43.951 42.059 0.060 0.000 1.174 62 L HN 0.764 nan 8.230 nan 0.000 0.434 63 S N 0.184 116.033 115.700 0.249 0.000 2.402 63 S HA -0.221 4.246 4.470 -0.006 0.000 0.233 63 S C 1.873 176.550 174.600 0.129 0.000 1.030 63 S CA 1.361 59.676 58.200 0.192 0.000 1.003 63 S CB -0.429 62.798 63.200 0.046 0.000 0.813 63 S HN 0.831 nan 8.310 nan 0.000 0.477 64 S N 0.862 116.626 115.700 0.106 0.000 2.447 64 S HA 0.286 4.752 4.470 -0.006 0.000 0.233 64 S C 1.840 176.493 174.600 0.088 0.000 1.006 64 S CA 1.019 59.264 58.200 0.076 0.000 0.957 64 S CB -0.987 62.249 63.200 0.060 0.000 0.773 64 S HN 1.632 nan 8.310 nan 0.000 0.507 65 G N 0.620 109.495 108.800 0.125 0.000 2.213 65 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.236 65 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.236 65 G C -0.320 174.633 174.900 0.088 0.000 0.991 65 G CA 0.109 45.277 45.100 0.114 0.000 0.629 65 G HN 0.560 nan 8.290 nan 0.000 0.517 66 D N 0.296 120.744 120.400 0.081 0.000 2.329 66 D HA 0.471 5.107 4.640 -0.006 0.000 0.246 66 D C 0.679 177.036 176.300 0.095 0.000 1.111 66 D CA -0.180 53.865 54.000 0.075 0.000 0.941 66 D CB 1.881 42.717 40.800 0.060 0.000 1.169 66 D HN 0.098 nan 8.370 nan 0.000 0.441 67 V N 2.129 122.110 119.914 0.112 0.000 2.583 67 V HA -0.056 4.060 4.120 -0.006 0.000 0.287 67 V C 0.005 176.207 176.094 0.180 0.000 1.051 67 V CA -0.531 61.880 62.300 0.186 0.000 1.010 67 V CB 0.544 32.492 31.823 0.208 0.000 0.988 67 V HN 0.387 nan 8.190 nan 0.000 0.478 68 Y N 4.697 125.024 120.300 0.045 0.000 2.721 68 Y HA 0.108 4.656 4.550 -0.004 0.000 0.329 68 Y C 1.209 177.146 175.900 0.062 0.000 1.211 68 Y CA 0.555 58.579 58.100 -0.127 0.000 1.512 68 Y CB 0.798 38.860 38.460 -0.663 0.000 1.249 68 Y HN 0.696 nan 8.280 nan 0.000 0.549 69 S N 3.681 118.991 115.700 -0.651 0.000 2.952 69 S HA 0.631 5.097 4.470 -0.006 0.000 0.251 69 S C 0.314 174.582 174.600 -0.552 0.000 1.021 69 S CA -0.042 57.907 58.200 -0.418 0.000 1.067 69 S CB -0.291 62.825 63.200 -0.140 0.000 1.002 69 S HN 1.573 nan 8.310 nan 0.000 0.574 70 G N -0.194 107.898 108.800 -1.181 0.000 2.422 70 G HA2 0.441 4.397 3.960 -0.006 0.000 0.607 70 G HA3 0.441 4.397 3.960 -0.006 0.000 0.607 70 G C 0.226 174.972 174.900 -0.258 0.000 1.270 70 G CA -0.210 44.578 45.100 -0.519 0.000 0.992 70 G HN 2.020 nan 8.290 nan 0.000 0.499 71 G N -1.409 107.412 108.800 0.034 0.000 2.741 71 G HA2 0.276 4.233 3.960 -0.006 0.000 0.222 71 G HA3 0.276 4.233 3.960 -0.006 0.000 0.222 71 G C 0.570 175.627 174.900 0.262 0.000 1.364 71 G CA 0.912 46.076 45.100 0.108 0.000 0.866 71 G HN 2.345 nan 8.290 nan 0.000 0.555 72 S N 1.060 116.871 115.700 0.185 0.000 2.525 72 S HA 0.463 4.929 4.470 -0.006 0.000 0.285 72 S C -0.112 174.585 174.600 0.163 0.000 1.283 72 S CA -0.012 58.282 58.200 0.157 0.000 1.072 72 S CB 0.886 64.138 63.200 0.086 0.000 0.867 72 S HN 0.616 nan 8.310 nan 0.000 0.492 73 P HA 0.235 nan 4.420 nan 0.000 0.251 73 P C 0.954 178.101 177.300 -0.254 0.000 1.223 73 P CA 0.614 63.475 63.100 -0.400 0.000 0.796 73 P CB -0.568 30.756 31.700 -0.626 0.000 1.068 74 G N 0.735 109.491 108.800 -0.074 0.000 2.645 74 G HA2 -0.130 3.827 3.960 -0.006 0.000 0.246 74 G HA3 -0.130 3.827 3.960 -0.006 0.000 0.246 74 G C 0.727 175.632 174.900 0.008 0.000 1.322 74 G CA -0.063 45.022 45.100 -0.025 0.000 0.898 74 G HN 0.377 nan 8.290 nan 0.000 0.573 75 A N -0.872 121.979 122.820 0.052 0.000 2.343 75 A HA 0.490 4.806 4.320 -0.006 0.000 0.223 75 A C 0.525 178.161 177.584 0.087 0.000 1.214 75 A CA 1.219 53.340 52.037 0.139 0.000 0.900 75 A CB 0.231 19.314 19.000 0.137 0.000 0.942 75 A HN 0.594 nan 8.150 nan 0.000 0.507 76 D N 0.911 121.316 120.400 0.009 0.000 2.175 76 D HA 0.559 5.196 4.640 -0.006 0.000 0.248 76 D C -0.111 176.078 176.300 -0.185 0.000 1.047 76 D CA 0.012 53.987 54.000 -0.042 0.000 0.883 76 D CB 1.045 41.868 40.800 0.039 0.000 1.180 76 D HN 0.066 nan 8.370 nan 0.000 0.438 77 R N 0.390 120.756 120.500 -0.222 0.000 2.698 77 R HA 0.491 4.827 4.340 -0.006 0.000 0.275 77 R C -0.797 175.299 176.300 -0.340 0.000 1.001 77 R CA -0.969 54.947 56.100 -0.306 0.000 0.896 77 R CB 1.605 31.709 30.300 -0.326 0.000 1.218 77 R HN 0.306 nan 8.270 nan 0.000 0.462 78 V N -0.906 118.853 119.914 -0.257 0.000 2.532 78 V HA 0.695 4.811 4.120 -0.006 0.000 0.295 78 V C 0.052 176.015 176.094 -0.218 0.000 1.041 78 V CA -0.821 61.345 62.300 -0.224 0.000 0.926 78 V CB 1.844 33.625 31.823 -0.070 0.000 0.992 78 V HN 0.356 nan 8.190 nan 0.000 0.457 79 V N 5.953 125.656 119.914 -0.353 0.000 2.409 79 V HA 0.670 4.787 4.120 -0.006 0.000 0.291 79 V C -0.330 175.592 176.094 -0.287 0.000 1.020 79 V CA -0.287 61.721 62.300 -0.486 0.000 0.848 79 V CB 0.954 32.259 31.823 -0.863 0.000 0.990 79 V HN 0.962 nan 8.190 nan 0.000 0.430 80 F N 2.904 122.796 119.950 -0.098 0.000 2.593 80 F HA 0.860 5.382 4.527 -0.007 0.000 0.320 80 F C -0.242 175.658 175.800 0.167 0.000 1.060 80 F CA -1.162 56.834 58.000 -0.007 0.000 0.940 80 F CB 1.318 40.322 39.000 0.007 0.000 1.268 80 F HN 0.490 nan 8.300 nan 0.000 0.475 81 N N -0.038 118.882 118.700 0.367 0.000 2.604 81 N HA 0.230 4.966 4.740 -0.006 0.000 0.297 81 N C 0.478 176.257 175.510 0.449 0.000 1.266 81 N CA -0.456 52.778 53.050 0.306 0.000 0.961 81 N CB 0.455 39.036 38.487 0.157 0.000 1.166 81 N HN 0.767 nan 8.380 nan 0.000 0.601 82 E N -0.755 119.663 120.200 0.363 0.000 2.209 82 E HA -0.133 4.213 4.350 -0.006 0.000 0.196 82 E C 0.226 177.059 176.600 0.390 0.000 0.993 82 E CA 1.301 57.958 56.400 0.429 0.000 0.819 82 E CB -0.332 29.550 29.700 0.304 0.000 0.745 82 E HN 0.645 nan 8.360 nan 0.000 0.477 83 N N 0.168 118.991 118.700 0.206 0.000 2.276 83 N HA 0.094 4.830 4.740 -0.006 0.000 0.212 83 N C -0.699 174.715 175.510 -0.159 0.000 1.127 83 N CA 0.192 53.276 53.050 0.057 0.000 0.834 83 N CB -0.097 38.413 38.487 0.037 0.000 1.014 83 N HN 0.202 nan 8.380 nan 0.000 0.491 84 N N 0.346 118.875 118.700 -0.285 0.000 2.735 84 N HA -0.236 4.500 4.740 -0.006 0.000 0.248 84 N C -1.179 174.185 175.510 -0.244 0.000 1.083 84 N CA 0.262 52.936 53.050 -0.627 0.000 0.703 84 N CB -0.559 37.148 38.487 -1.299 0.000 1.005 84 N HN 0.469 nan 8.380 nan 0.000 0.550 85 Q N 0.747 120.521 119.800 -0.043 0.000 2.256 85 Q HA 0.390 4.726 4.340 -0.006 0.000 0.257 85 Q C -0.265 175.754 176.000 0.032 0.000 0.936 85 Q CA -0.792 55.005 55.803 -0.011 0.000 0.903 85 Q CB 1.915 30.667 28.738 0.024 0.000 1.263 85 Q HN 0.278 nan 8.270 nan 0.000 0.440 86 L N 2.077 123.294 121.223 -0.011 0.000 2.418 86 L HA 0.184 4.521 4.340 -0.006 0.000 0.274 86 L C 0.401 177.212 176.870 -0.100 0.000 1.135 86 L CA 0.663 55.479 54.840 -0.040 0.000 0.870 86 L CB 0.656 42.681 42.059 -0.057 0.000 1.154 86 L HN 0.854 nan 8.230 nan 0.000 0.462 87 A N 3.751 126.425 122.820 -0.244 0.000 1.911 87 A HA 0.650 4.966 4.320 -0.006 0.000 0.212 87 A C 0.960 178.185 177.584 -0.599 0.000 1.189 87 A CA 0.904 52.624 52.037 -0.527 0.000 0.639 87 A CB -0.471 17.913 19.000 -1.027 0.000 0.839 87 A HN 0.994 nan 8.150 nan 0.000 0.449 88 G N -2.672 105.788 108.800 -0.566 0.000 2.313 88 G HA2 0.441 4.398 3.960 -0.006 0.000 0.296 88 G HA3 0.441 4.398 3.960 -0.006 0.000 0.296 88 G C -1.775 172.868 174.900 -0.429 0.000 1.356 88 G CA -0.006 44.877 45.100 -0.361 0.000 0.833 88 G HN 0.607 nan 8.290 nan 0.000 0.552 89 V N 1.105 120.788 119.914 -0.385 0.000 2.487 89 V HA 0.745 4.862 4.120 -0.006 0.000 0.298 89 V C 0.371 176.272 176.094 -0.321 0.000 1.028 89 V CA -0.513 61.531 62.300 -0.426 0.000 0.860 89 V CB 0.846 32.295 31.823 -0.623 0.000 0.991 89 V HN 0.981 nan 8.190 nan 0.000 0.427 90 I N 1.186 121.544 120.570 -0.352 0.000 3.145 90 I HA 0.964 5.130 4.170 -0.006 0.000 0.313 90 I C -0.576 175.466 176.117 -0.125 0.000 1.122 90 I CA -0.553 60.558 61.300 -0.314 0.000 0.987 90 I CB 2.711 40.392 38.000 -0.533 0.000 1.236 90 I HN 0.550 nan 8.210 nan 0.000 0.453 91 T N -0.621 113.979 114.554 0.077 0.000 2.889 91 T HA 0.399 4.745 4.350 -0.006 0.000 0.315 91 T C 0.003 174.812 174.700 0.181 0.000 1.291 91 T CA -0.363 61.827 62.100 0.151 0.000 1.028 91 T CB 1.241 70.157 68.868 0.081 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.534 120.670 119.070 0.110 0.000 2.535 92 H HA 0.173 4.726 4.556 -0.006 0.000 0.273 92 H C 0.814 176.132 175.328 -0.017 0.000 0.983 92 H CA 0.612 56.601 56.048 -0.100 0.000 1.238 92 H CB 0.108 29.769 29.762 -0.167 0.000 1.412 92 H HN 0.457 nan 8.280 nan 0.000 0.562 93 T N 0.308 114.940 114.554 0.130 0.000 2.867 93 T HA 0.255 4.602 4.350 -0.006 0.000 0.297 93 T C 1.148 175.889 174.700 0.068 0.000 0.989 93 T CA 0.881 63.031 62.100 0.083 0.000 1.159 93 T CB 0.457 69.364 68.868 0.066 0.000 0.928 93 T HN 0.622 nan 8.240 nan 0.000 0.538 94 G N 1.988 110.820 108.800 0.053 0.000 2.148 94 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.254 94 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.254 94 G C 0.089 175.024 174.900 0.058 0.000 0.981 94 G CA -0.080 45.048 45.100 0.047 0.000 0.670 94 G HN 1.163 nan 8.290 nan 0.000 0.528 95 A N -0.209 122.652 122.820 0.069 0.000 2.401 95 A HA 0.913 5.229 4.320 -0.006 0.000 0.310 95 A C 0.444 178.065 177.584 0.061 0.000 1.075 95 A CA 0.591 52.675 52.037 0.080 0.000 0.746 95 A CB 1.245 20.311 19.000 0.111 0.000 1.277 95 A HN 1.868 nan 8.150 nan 0.000 0.425 96 S N 1.404 117.142 115.700 0.064 0.000 2.576 96 S HA 0.525 4.991 4.470 -0.006 0.000 0.276 96 S C 1.121 175.742 174.600 0.035 0.000 1.339 96 S CA 0.284 58.511 58.200 0.046 0.000 1.039 96 S CB 0.484 63.715 63.200 0.051 0.000 0.902 96 S HN 2.643 nan 8.310 nan 0.000 0.516 97 G N 2.877 111.678 108.800 0.002 0.000 2.685 97 G HA2 -0.381 3.575 3.960 -0.006 0.000 0.329 97 G HA3 -0.381 3.575 3.960 -0.006 0.000 0.329 97 G C 0.542 175.381 174.900 -0.103 0.000 1.271 97 G CA 0.441 45.522 45.100 -0.033 0.000 1.003 97 G HN 1.232 nan 8.290 nan 0.000 0.549 98 N N 2.016 120.659 118.700 -0.095 0.000 2.251 98 N HA 0.207 4.944 4.740 -0.006 0.000 0.217 98 N C 0.527 176.014 175.510 -0.038 0.000 1.124 98 N CA 0.409 53.333 53.050 -0.211 0.000 0.843 98 N CB 0.027 38.424 38.487 -0.150 0.000 1.024 98 N HN 0.539 nan 8.380 nan 0.000 0.501 99 N N 0.356 119.088 118.700 0.052 0.000 2.322 99 N HA 0.409 5.145 4.740 -0.006 0.000 0.270 99 N C -0.569 174.916 175.510 -0.041 0.000 1.286 99 N CA 0.242 53.360 53.050 0.113 0.000 0.948 99 N CB 0.216 38.817 38.487 0.190 0.000 1.164 99 N HN 0.125 nan 8.380 nan 0.000 0.551 100 F N -1.167 118.907 119.950 0.207 0.000 2.613 100 F HA 0.512 5.032 4.527 -0.012 0.000 0.314 100 F C -0.081 175.865 175.800 0.244 0.000 1.075 100 F CA -0.878 57.235 58.000 0.189 0.000 0.945 100 F CB 1.465 40.623 39.000 0.262 0.000 1.310 100 F HN 0.154 nan 8.300 nan 0.000 0.467 101 V N -1.796 118.331 119.914 0.355 0.000 3.078 101 V HA 0.639 4.755 4.120 -0.006 0.000 0.311 101 V C -0.836 175.142 176.094 -0.193 0.000 1.138 101 V CA -1.060 61.307 62.300 0.111 0.000 1.007 101 V CB 1.853 33.719 31.823 0.073 0.000 1.045 101 V HN 0.753 nan 8.190 nan 0.000 0.432 102 E N 0.818 120.749 120.200 -0.448 0.000 2.343 102 E HA 0.372 4.718 4.350 -0.006 0.000 0.269 102 E C -0.725 175.757 176.600 -0.196 0.000 1.047 102 E CA -0.495 55.607 56.400 -0.497 0.000 0.874 102 E CB 1.540 30.907 29.700 -0.555 0.000 1.033 102 E HN 0.823 nan 8.360 nan 0.000 0.409 103 c N 2.285 120.808 118.600 -0.128 0.000 2.605 103 c HA 0.252 4.818 4.570 -0.006 0.000 0.404 103 c C 1.187 175.301 174.090 0.041 0.000 1.284 103 c CA -0.493 55.839 56.329 0.004 0.000 2.199 103 c CB -0.171 42.386 42.510 0.079 0.000 2.647 103 c HN 0.740 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.579 114.554 0.041 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 104 T CA 0.000 62.109 62.100 0.015 0.000 1.349 104 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658