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 1omy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRDAYIAQNY NcVYHcARDA YcNELcTKNG AKSGScPYLG EHKFAcYcKD DATA SEQUENCE LPDNVPIRVP GKcH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.073 176.094 -0.035 0.000 1.182 2 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 2 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 3 R N 0.034 120.502 120.500 -0.053 0.000 2.752 3 R HA 0.614 4.952 4.340 -0.003 0.000 0.277 3 R C -2.384 173.850 176.300 -0.110 0.000 1.024 3 R CA -0.866 55.200 56.100 -0.057 0.000 0.866 3 R CB 1.844 32.119 30.300 -0.041 0.000 1.278 3 R HN 0.544 nan 8.270 nan 0.000 0.473 4 D N -0.011 120.314 120.400 -0.125 0.000 2.192 4 D HA 0.788 5.426 4.640 -0.003 0.000 0.246 4 D C -0.697 175.364 176.300 -0.399 0.000 1.042 4 D CA -0.121 53.705 54.000 -0.289 0.000 0.847 4 D CB 1.932 42.641 40.800 -0.152 0.000 1.186 4 D HN 0.801 nan 8.370 nan 0.000 0.461 5 A N 1.236 123.608 122.820 -0.748 0.000 2.544 5 A HA 0.442 4.760 4.320 -0.003 0.000 0.291 5 A C -1.851 175.401 177.584 -0.553 0.000 1.055 5 A CA -0.851 50.878 52.037 -0.513 0.000 0.651 5 A CB 0.432 19.351 19.000 -0.136 0.000 1.296 5 A HN 0.364 nan 8.150 nan 0.000 0.431 6 Y N 0.732 121.020 120.300 -0.021 0.000 2.436 6 Y HA 0.398 4.946 4.550 -0.003 0.000 0.343 6 Y C 0.877 176.767 175.900 -0.017 0.000 1.008 6 Y CA 0.376 58.508 58.100 0.054 0.000 1.241 6 Y CB 0.665 39.205 38.460 0.133 0.000 1.153 6 Y HN 0.606 nan 8.280 nan 0.000 0.521 7 I N 3.178 123.804 120.570 0.093 0.000 2.696 7 I HA 0.423 4.591 4.170 -0.003 0.000 0.284 7 I C -0.043 176.196 176.117 0.204 0.000 1.129 7 I CA 0.007 61.351 61.300 0.073 0.000 1.410 7 I CB 0.500 38.472 38.000 -0.047 0.000 1.399 7 I HN 0.710 nan 8.210 nan 0.000 0.579 8 A N 6.842 129.767 122.820 0.174 0.000 2.423 8 A HA 0.659 4.977 4.320 -0.003 0.000 0.304 8 A C -1.121 176.518 177.584 0.092 0.000 1.104 8 A CA -0.673 51.430 52.037 0.109 0.000 0.757 8 A CB 1.628 20.631 19.000 0.007 0.000 1.313 8 A HN 0.743 nan 8.150 nan 0.000 0.423 9 Q N 0.784 120.483 119.800 -0.169 0.000 2.445 9 Q HA 0.470 4.808 4.340 -0.003 0.000 0.281 9 Q C -1.052 174.766 176.000 -0.304 0.000 1.101 9 Q CA -1.176 54.461 55.803 -0.277 0.000 0.833 9 Q CB 0.948 29.320 28.738 -0.611 0.000 1.416 9 Q HN 0.602 nan 8.270 nan 0.000 0.451 10 N N 0.883 119.333 118.700 -0.417 0.000 2.454 10 N HA 0.089 4.827 4.740 -0.003 0.000 0.260 10 N C -1.396 173.697 175.510 -0.695 0.000 1.218 10 N CA 0.477 53.070 53.050 -0.760 0.000 0.904 10 N CB 0.162 37.841 38.487 -1.346 0.000 1.065 10 N HN 0.432 nan 8.380 nan 0.000 0.462 11 Y N 1.057 121.170 120.300 -0.312 0.000 2.376 11 Y HA 0.175 4.723 4.550 -0.004 0.000 0.326 11 Y C 0.541 176.219 175.900 -0.370 0.000 0.970 11 Y CA -0.892 56.963 58.100 -0.408 0.000 1.248 11 Y CB 0.704 38.727 38.460 -0.728 0.000 1.117 11 Y HN 0.542 nan 8.280 nan 0.000 0.476 12 N N 1.331 119.988 118.700 -0.071 0.000 2.756 12 N HA -0.186 4.553 4.740 -0.003 0.000 0.248 12 N C -1.829 173.647 175.510 -0.057 0.000 1.062 12 N CA 0.416 53.457 53.050 -0.014 0.000 0.696 12 N CB -1.280 37.268 38.487 0.101 0.000 0.946 12 N HN 0.517 nan 8.380 nan 0.000 0.548 13 c N -0.180 118.342 118.600 -0.131 0.000 2.561 13 c HA 0.813 5.381 4.570 -0.003 0.000 0.319 13 c C 1.111 175.067 174.090 -0.223 0.000 1.198 13 c CA -0.865 55.365 56.329 -0.165 0.000 1.665 13 c CB 1.038 43.438 42.510 -0.182 0.000 2.258 13 c HN 0.348 nan 8.230 nan 0.000 0.493 14 V N 0.357 120.110 119.914 -0.269 0.000 3.403 14 V HA 0.518 4.637 4.120 -0.003 0.000 0.305 14 V C -1.096 174.834 176.094 -0.274 0.000 1.060 14 V CA -0.505 61.654 62.300 -0.235 0.000 1.053 14 V CB 0.548 32.170 31.823 -0.335 0.000 1.198 14 V HN 0.775 nan 8.190 nan 0.000 0.447 15 Y N 0.807 121.021 120.300 -0.145 0.000 2.434 15 Y HA 0.480 5.031 4.550 0.002 0.000 0.341 15 Y C 0.717 176.609 175.900 -0.014 0.000 0.965 15 Y CA -0.395 57.695 58.100 -0.016 0.000 1.205 15 Y CB 0.367 38.899 38.460 0.119 0.000 1.121 15 Y HN 0.671 nan 8.280 nan 0.000 0.507 16 H N 2.607 121.807 119.070 0.218 0.000 2.707 16 H HA 0.402 4.954 4.556 -0.007 0.000 0.359 16 H C 0.086 175.522 175.328 0.181 0.000 1.113 16 H CA -0.191 55.964 56.048 0.177 0.000 1.422 16 H CB 1.129 30.936 29.762 0.074 0.000 1.443 16 H HN 0.858 nan 8.280 nan 0.000 0.591 17 c N -0.675 118.129 118.600 0.340 0.000 3.332 17 c HA 0.812 5.380 4.570 -0.003 0.000 0.329 17 c C 0.908 175.130 174.090 0.220 0.000 1.434 17 c CA -0.086 56.394 56.329 0.251 0.000 1.314 17 c CB 1.030 43.779 42.510 0.399 0.000 1.664 17 c HN 0.787 nan 8.230 nan 0.000 0.457 18 A N -0.057 122.871 122.820 0.179 0.000 2.141 18 A HA 0.521 4.839 4.320 -0.003 0.000 0.196 18 A C 0.600 178.355 177.584 0.284 0.000 1.502 18 A CA -0.034 52.105 52.037 0.172 0.000 1.075 18 A CB 0.239 19.268 19.000 0.050 0.000 1.217 18 A HN 0.825 nan 8.150 nan 0.000 0.477 19 R N 0.410 121.060 120.500 0.250 0.000 2.637 19 R HA 0.384 4.723 4.340 -0.003 0.000 0.291 19 R C -0.673 175.775 176.300 0.247 0.000 0.963 19 R CA -0.704 55.540 56.100 0.240 0.000 0.901 19 R CB 1.296 31.703 30.300 0.179 0.000 1.160 19 R HN 0.070 nan 8.270 nan 0.000 0.457 20 D N 1.753 122.267 120.400 0.190 0.000 2.144 20 D HA -0.124 4.514 4.640 -0.003 0.000 0.200 20 D C 1.681 178.048 176.300 0.110 0.000 0.978 20 D CA 1.461 55.547 54.000 0.142 0.000 0.833 20 D CB 0.000 40.856 40.800 0.094 0.000 0.961 20 D HN 0.651 nan 8.370 nan 0.000 0.470 21 A N 0.557 123.444 122.820 0.113 0.000 1.908 21 A HA -0.246 4.073 4.320 -0.003 0.000 0.218 21 A C 2.193 179.832 177.584 0.093 0.000 1.181 21 A CA 1.441 53.529 52.037 0.086 0.000 0.627 21 A CB -1.079 17.974 19.000 0.088 0.000 0.818 21 A HN 0.356 nan 8.150 nan 0.000 0.445 22 Y N 0.197 120.523 120.300 0.043 0.000 2.145 22 Y HA -0.273 4.274 4.550 -0.004 0.000 0.286 22 Y C 2.508 178.416 175.900 0.013 0.000 1.145 22 Y CA 1.560 59.681 58.100 0.034 0.000 1.148 22 Y CB -0.905 37.590 38.460 0.057 0.000 0.981 22 Y HN 0.358 nan 8.280 nan 0.000 0.507 23 c N 1.029 119.547 118.600 -0.136 0.000 2.440 23 c HA -0.169 4.400 4.570 -0.003 0.000 0.278 23 c C 2.743 176.704 174.090 -0.214 0.000 1.295 23 c CA 1.402 57.589 56.329 -0.237 0.000 1.738 23 c CB -1.611 40.908 42.510 0.016 0.000 1.987 23 c HN 0.717 nan 8.230 nan 0.000 0.492 24 N N 0.727 119.361 118.700 -0.111 0.000 2.120 24 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 24 N C 1.902 177.333 175.510 -0.133 0.000 1.024 24 N CA 1.395 54.389 53.050 -0.094 0.000 0.852 24 N CB -0.245 38.217 38.487 -0.041 0.000 1.003 24 N HN 0.681 nan 8.380 nan 0.000 0.424 25 E N 0.393 120.503 120.200 -0.150 0.000 2.077 25 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 25 E C 2.233 178.702 176.600 -0.219 0.000 0.989 25 E CA 0.697 57.008 56.400 -0.148 0.000 0.800 25 E CB -0.087 29.547 29.700 -0.110 0.000 0.746 25 E HN 0.270 nan 8.360 nan 0.000 0.452 26 L N 0.728 121.729 121.223 -0.370 0.000 2.017 26 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 26 L C 2.282 178.956 176.870 -0.328 0.000 1.073 26 L CA 1.768 56.347 54.840 -0.435 0.000 0.745 26 L CB -0.695 40.925 42.059 -0.732 0.000 0.894 26 L HN 0.305 nan 8.230 nan 0.000 0.432 27 c N -0.553 117.877 118.600 -0.283 0.000 2.453 27 c HA -0.123 4.445 4.570 -0.003 0.000 0.277 27 c C 2.842 176.836 174.090 -0.160 0.000 1.262 27 c CA 1.300 57.499 56.329 -0.216 0.000 1.718 27 c CB -1.383 41.016 42.510 -0.185 0.000 2.031 27 c HN 0.771 nan 8.230 nan 0.000 0.480 28 T N -0.548 113.924 114.554 -0.136 0.000 2.867 28 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 28 T C 1.565 176.209 174.700 -0.094 0.000 1.057 28 T CA 1.158 63.198 62.100 -0.101 0.000 1.136 28 T CB -0.397 68.422 68.868 -0.080 0.000 0.874 28 T HN 0.553 nan 8.240 nan 0.000 0.466 29 K N 1.141 121.475 120.400 -0.110 0.000 2.362 29 K HA 0.087 4.405 4.320 -0.003 0.000 0.200 29 K C 1.402 177.949 176.600 -0.088 0.000 1.046 29 K CA 0.604 56.837 56.287 -0.091 0.000 0.952 29 K CB -0.045 32.397 32.500 -0.097 0.000 0.753 29 K HN 0.372 nan 8.250 nan 0.000 0.466 30 N N -0.115 118.520 118.700 -0.108 0.000 2.251 30 N HA 0.026 4.764 4.740 -0.003 0.000 0.217 30 N C 0.524 175.985 175.510 -0.081 0.000 1.124 30 N CA 0.585 53.577 53.050 -0.096 0.000 0.843 30 N CB 1.469 39.881 38.487 -0.125 0.000 1.024 30 N HN 0.325 nan 8.380 nan 0.000 0.501 31 G N 0.391 109.146 108.800 -0.075 0.000 2.176 31 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.253 31 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.253 31 G C 0.316 175.174 174.900 -0.070 0.000 0.979 31 G CA 0.233 45.295 45.100 -0.064 0.000 0.641 31 G HN 0.558 nan 8.290 nan 0.000 0.530 32 A N -0.234 122.533 122.820 -0.088 0.000 2.272 32 A HA 0.768 5.086 4.320 -0.003 0.000 0.275 32 A C 1.351 178.888 177.584 -0.079 0.000 1.096 32 A CA 1.005 52.986 52.037 -0.094 0.000 0.822 32 A CB 0.564 19.489 19.000 -0.125 0.000 1.088 32 A HN 0.457 nan 8.150 nan 0.000 0.495 33 K N -0.415 119.942 120.400 -0.073 0.000 2.062 33 K HA -0.012 4.307 4.320 -0.003 0.000 0.205 33 K C 0.549 177.116 176.600 -0.056 0.000 1.051 33 K CA 1.582 57.835 56.287 -0.056 0.000 0.941 33 K CB -0.098 32.373 32.500 -0.048 0.000 0.719 33 K HN 0.889 nan 8.250 nan 0.000 0.440 34 S N -2.149 113.512 115.700 -0.065 0.000 2.672 34 S HA 0.697 5.165 4.470 -0.003 0.000 0.271 34 S C -0.603 173.954 174.600 -0.071 0.000 1.171 34 S CA -0.617 57.549 58.200 -0.056 0.000 0.817 34 S CB 1.716 64.897 63.200 -0.032 0.000 1.150 34 S HN 0.252 nan 8.310 nan 0.000 0.478 35 G N -0.184 108.585 108.800 -0.051 0.000 2.698 35 G HA2 0.730 4.688 3.960 -0.003 0.000 0.293 35 G HA3 0.730 4.688 3.960 -0.003 0.000 0.293 35 G C -0.960 173.946 174.900 0.010 0.000 1.437 35 G CA -0.068 45.005 45.100 -0.045 0.000 0.852 35 G HN 1.768 nan 8.290 nan 0.000 0.499 36 S N -2.081 113.657 115.700 0.063 0.000 2.671 36 S HA 0.601 5.069 4.470 -0.003 0.000 0.277 36 S C -1.172 173.525 174.600 0.161 0.000 1.165 36 S CA -0.732 57.527 58.200 0.098 0.000 0.822 36 S CB 1.646 64.897 63.200 0.085 0.000 1.150 36 S HN 1.511 nan 8.310 nan 0.000 0.479 37 c N 3.586 122.302 118.600 0.194 0.000 2.566 37 c HA 0.568 5.137 4.570 -0.003 0.000 0.300 37 c C -2.589 171.676 174.090 0.292 0.000 1.147 37 c CA -1.953 54.544 56.329 0.280 0.000 1.644 37 c CB -0.767 41.947 42.510 0.340 0.000 1.691 37 c HN 0.691 nan 8.230 nan 0.000 0.440 38 P HA 0.072 nan 4.420 nan 0.000 0.271 38 P C -0.043 177.346 177.300 0.148 0.000 1.216 38 P CA 0.294 63.474 63.100 0.133 0.000 0.771 38 P CB 0.776 32.493 31.700 0.029 0.000 0.864 39 Y N 1.981 122.116 120.300 -0.275 0.000 2.153 39 Y HA 0.025 4.574 4.550 -0.001 0.000 0.289 39 Y C 1.507 177.014 175.900 -0.655 0.000 1.127 39 Y CA 1.003 58.655 58.100 -0.746 0.000 1.131 39 Y CB -0.513 37.624 38.460 -0.538 0.000 0.995 39 Y HN 0.183 nan 8.280 nan 0.000 0.505 40 L N -0.976 120.165 121.223 -0.137 0.000 2.334 40 L HA 0.704 5.043 4.340 -0.003 0.000 0.272 40 L C 0.417 177.263 176.870 -0.040 0.000 1.020 40 L CA -0.261 54.519 54.840 -0.100 0.000 0.812 40 L CB 1.719 43.746 42.059 -0.053 0.000 1.264 40 L HN 0.229 nan 8.230 nan 0.000 0.439 41 G N 0.579 109.365 108.800 -0.024 0.000 2.327 41 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.291 41 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.291 41 G C -0.100 174.785 174.900 -0.025 0.000 1.290 41 G CA -0.348 44.768 45.100 0.026 0.000 0.857 41 G HN 0.605 nan 8.290 nan 0.000 0.520 42 E N -0.899 119.300 120.200 -0.001 0.000 2.160 42 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 42 E C 0.048 176.332 176.600 -0.526 0.000 0.991 42 E CA 0.984 57.273 56.400 -0.185 0.000 0.810 42 E CB -0.027 29.632 29.700 -0.069 0.000 0.742 42 E HN 0.387 nan 8.360 nan 0.000 0.466 43 H N 0.157 119.017 119.070 -0.351 0.000 2.906 43 H HA 0.276 4.831 4.556 -0.001 0.000 0.324 43 H C -0.791 174.381 175.328 -0.260 0.000 0.973 43 H CA -0.590 55.208 56.048 -0.416 0.000 1.321 43 H CB 1.193 30.474 29.762 -0.802 0.000 1.535 43 H HN -0.035 nan 8.280 nan 0.000 0.518 44 K N 1.942 122.357 120.400 0.024 0.000 2.237 44 K HA 0.115 4.433 4.320 -0.003 0.000 0.270 44 K C -0.158 176.570 176.600 0.212 0.000 1.015 44 K CA -0.422 55.882 56.287 0.028 0.000 0.949 44 K CB 0.817 33.353 32.500 0.059 0.000 0.976 44 K HN 0.390 nan 8.250 nan 0.000 0.472 45 F N -0.126 119.913 119.950 0.147 0.000 2.866 45 F HA -0.294 4.232 4.527 -0.002 0.000 0.254 45 F C 0.087 176.059 175.800 0.286 0.000 1.009 45 F CA 0.641 58.729 58.000 0.147 0.000 0.907 45 F CB -1.519 37.492 39.000 0.017 0.000 0.859 45 F HN 0.590 nan 8.300 nan 0.000 0.842 46 A N -0.555 122.485 122.820 0.367 0.000 2.515 46 A HA 0.734 5.052 4.320 -0.003 0.000 0.298 46 A C -0.477 177.372 177.584 0.441 0.000 1.059 46 A CA -0.727 51.504 52.037 0.323 0.000 0.698 46 A CB 0.995 20.072 19.000 0.129 0.000 1.289 46 A HN 0.340 nan 8.150 nan 0.000 0.404 47 c N 1.296 120.119 118.600 0.372 0.000 2.648 47 c HA 0.362 4.930 4.570 -0.003 0.000 0.415 47 c C -0.184 174.079 174.090 0.288 0.000 1.366 47 c CA 0.547 57.043 56.329 0.279 0.000 1.756 47 c CB -1.583 40.998 42.510 0.118 0.000 2.549 47 c HN 0.649 nan 8.230 nan 0.000 0.597 48 Y N 2.789 123.092 120.300 0.005 0.000 2.328 48 Y HA 0.502 5.050 4.550 -0.004 0.000 0.336 48 Y C 0.006 175.811 175.900 -0.157 0.000 0.960 48 Y CA -0.574 57.393 58.100 -0.222 0.000 1.134 48 Y CB 0.629 38.874 38.460 -0.357 0.000 1.166 48 Y HN 0.785 nan 8.280 nan 0.000 0.464 49 c N 5.476 123.747 118.600 -0.548 0.000 2.391 49 c HA 0.565 5.133 4.570 -0.003 0.000 0.339 49 c C -0.540 173.271 174.090 -0.465 0.000 1.205 49 c CA -1.113 54.987 56.329 -0.382 0.000 1.937 49 c CB 0.815 43.153 42.510 -0.286 0.000 2.341 49 c HN 0.739 nan 8.230 nan 0.000 0.516 50 K N 1.310 121.564 120.400 -0.242 0.000 2.244 50 K HA 0.391 4.710 4.320 -0.003 0.000 0.260 50 K C -0.904 175.620 176.600 -0.127 0.000 0.951 50 K CA -0.230 55.956 56.287 -0.169 0.000 0.826 50 K CB 1.078 33.538 32.500 -0.066 0.000 1.108 50 K HN 0.749 nan 8.250 nan 0.000 0.433 51 D N 1.335 121.668 120.400 -0.112 0.000 2.716 51 D HA -0.181 4.457 4.640 -0.003 0.000 0.239 51 D C -1.000 175.245 176.300 -0.092 0.000 1.125 51 D CA 0.469 54.419 54.000 -0.083 0.000 0.681 51 D CB -0.983 39.781 40.800 -0.061 0.000 1.070 51 D HN 0.233 nan 8.370 nan 0.000 0.432 52 L N 0.071 121.225 121.223 -0.114 0.000 2.349 52 L HA 0.498 4.837 4.340 -0.003 0.000 0.275 52 L C -2.050 174.774 176.870 -0.076 0.000 1.115 52 L CA -1.456 53.319 54.840 -0.108 0.000 0.820 52 L CB 0.646 42.621 42.059 -0.139 0.000 1.135 52 L HN -0.214 nan 8.230 nan 0.000 0.445 53 P HA 0.040 nan 4.420 nan 0.000 0.268 53 P C -0.155 177.122 177.300 -0.039 0.000 1.204 53 P CA -0.058 63.015 63.100 -0.045 0.000 0.768 53 P CB 0.424 32.100 31.700 -0.041 0.000 0.842 54 D N 3.091 123.473 120.400 -0.029 0.000 2.228 54 D HA -0.240 4.399 4.640 -0.003 0.000 0.203 54 D C 0.733 177.024 176.300 -0.015 0.000 0.988 54 D CA 1.436 55.424 54.000 -0.021 0.000 0.864 54 D CB -0.587 40.205 40.800 -0.014 0.000 0.928 54 D HN 0.402 nan 8.370 nan 0.000 0.469 55 N N 0.939 119.630 118.700 -0.015 0.000 2.412 55 N HA -0.050 4.689 4.740 -0.003 0.000 0.184 55 N C 0.345 175.849 175.510 -0.010 0.000 1.101 55 N CA -0.092 52.952 53.050 -0.009 0.000 0.881 55 N CB 0.024 38.506 38.487 -0.009 0.000 0.969 55 N HN 0.047 nan 8.380 nan 0.000 0.459 56 V N 3.795 123.698 119.914 -0.019 0.000 2.555 56 V HA 0.197 4.315 4.120 -0.003 0.000 0.286 56 V C -1.801 174.289 176.094 -0.006 0.000 1.044 56 V CA -1.347 60.942 62.300 -0.019 0.000 1.026 56 V CB 1.014 32.813 31.823 -0.040 0.000 0.981 56 V HN 0.194 nan 8.190 nan 0.000 0.480 57 P HA 0.266 nan 4.420 nan 0.000 0.268 57 P C -0.613 176.703 177.300 0.026 0.000 1.204 57 P CA 0.164 63.276 63.100 0.020 0.000 0.768 57 P CB 0.777 32.491 31.700 0.023 0.000 0.842 58 I N -0.846 119.741 120.570 0.029 0.000 2.957 58 I HA 0.667 4.835 4.170 -0.003 0.000 0.310 58 I C -0.039 176.105 176.117 0.046 0.000 1.063 58 I CA -2.051 59.273 61.300 0.040 0.000 1.033 58 I CB 2.135 40.154 38.000 0.032 0.000 1.230 58 I HN 0.006 nan 8.210 nan 0.000 0.447 59 R N 3.064 123.595 120.500 0.052 0.000 2.316 59 R HA 0.505 4.844 4.340 -0.003 0.000 0.314 59 R C -0.732 175.611 176.300 0.072 0.000 1.069 59 R CA -0.118 55.983 56.100 0.001 0.000 0.959 59 R CB 0.365 30.568 30.300 -0.162 0.000 0.987 59 R HN 0.654 nan 8.270 nan 0.000 0.446 60 V N 2.078 122.037 119.914 0.075 0.000 3.166 60 V HA 0.757 4.875 4.120 -0.003 0.000 0.317 60 V C -2.321 173.846 176.094 0.122 0.000 1.136 60 V CA -2.981 59.383 62.300 0.106 0.000 1.035 60 V CB 1.551 33.424 31.823 0.083 0.000 1.110 60 V HN 0.673 nan 8.190 nan 0.000 0.450 61 P HA 0.492 nan 4.420 nan 0.000 0.264 61 P C 0.187 177.544 177.300 0.095 0.000 1.183 61 P CA 1.689 64.853 63.100 0.107 0.000 0.763 61 P CB 0.178 31.924 31.700 0.077 0.000 0.807 62 G N 0.844 109.702 108.800 0.097 0.000 2.340 62 G HA2 0.035 3.993 3.960 -0.003 0.000 0.527 62 G HA3 0.035 3.993 3.960 -0.003 0.000 0.527 62 G C -1.512 173.453 174.900 0.108 0.000 1.381 62 G CA -0.984 44.168 45.100 0.086 0.000 1.001 62 G HN 0.603 nan 8.290 nan 0.000 0.626 63 K N -0.433 120.024 120.400 0.094 0.000 2.249 63 K HA 0.481 4.800 4.320 -0.003 0.000 0.280 63 K C 0.746 177.487 176.600 0.235 0.000 1.033 63 K CA -0.330 56.029 56.287 0.120 0.000 0.946 63 K CB 0.803 33.342 32.500 0.064 0.000 1.005 63 K HN 0.960 nan 8.250 nan 0.000 0.469 64 c N 7.425 126.135 118.600 0.184 0.000 2.632 64 c HA 0.295 4.863 4.570 -0.003 0.000 0.415 64 c C -0.137 174.097 174.090 0.240 0.000 1.332 64 c CA -0.035 56.394 56.329 0.166 0.000 1.874 64 c CB -1.197 41.353 42.510 0.067 0.000 2.596 64 c HN 1.002 nan 8.230 nan 0.000 0.590 65 H N 0.000 119.124 119.070 0.090 0.000 2.539 65 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 65 H CA 0.000 56.114 56.048 0.110 0.000 1.023 65 H CB 0.000 29.806 29.762 0.073 0.000 1.292 65 H HN 0.000 nan 8.280 nan 0.000 0.496