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 2r78_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTENLYFQSN AYRALFEHAI DGIFIXDAEG HYLDVNPAIC SAIGYTRDEF DATA SEQUENCE LALDWGVLSR GVDSGWAAAS LARIVGGEPL REERTVWTRN GDQLTVELSA DATA SEQUENCE HLLPDGKILG IARD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.786 174.900 -0.190 0.000 0.946 5 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 6 T N -2.117 112.271 114.554 -0.277 0.000 3.043 6 T HA 0.274 4.624 4.350 0.001 0.000 0.272 6 T C 0.096 174.667 174.700 -0.215 0.000 0.990 6 T CA -0.086 61.685 62.100 -0.548 0.000 0.897 6 T CB 0.616 68.939 68.868 -0.909 0.000 1.111 6 T HN 0.294 nan 8.240 nan 0.000 0.529 7 E N 3.279 123.432 120.200 -0.079 0.000 2.122 7 E HA 0.308 4.659 4.350 0.001 0.000 0.288 7 E C -0.481 176.151 176.600 0.053 0.000 1.260 7 E CA -0.097 56.305 56.400 0.004 0.000 1.344 7 E CB -0.066 29.628 29.700 -0.011 0.000 1.337 7 E HN 0.888 nan 8.360 nan 0.000 0.484 8 N N -1.652 117.120 118.700 0.120 0.000 2.494 8 N HA 0.197 4.938 4.740 0.001 0.000 0.270 8 N C 0.360 175.979 175.510 0.183 0.000 1.285 8 N CA -0.736 52.407 53.050 0.155 0.000 0.812 8 N CB 0.840 39.442 38.487 0.191 0.000 1.557 8 N HN -0.082 nan 8.380 nan 0.000 0.487 9 L N -0.307 120.978 121.223 0.104 0.000 2.275 9 L HA -0.050 4.290 4.340 0.001 0.000 0.215 9 L C 1.055 177.850 176.870 -0.124 0.000 1.119 9 L CA 1.052 55.858 54.840 -0.057 0.000 0.790 9 L CB -0.543 41.397 42.059 -0.199 0.000 0.919 9 L HN 0.604 nan 8.230 nan 0.000 0.443 10 Y N -0.978 119.363 120.300 0.068 0.000 2.206 10 Y HA -0.224 4.326 4.550 0.001 0.000 0.292 10 Y C 2.429 178.362 175.900 0.055 0.000 1.123 10 Y CA 1.428 59.559 58.100 0.052 0.000 1.142 10 Y CB -0.640 37.855 38.460 0.058 0.000 1.006 10 Y HN 0.013 nan 8.280 nan 0.000 0.518 11 F N 1.236 121.289 119.950 0.172 0.000 2.091 11 F HA -0.323 4.204 4.527 0.001 0.000 0.299 11 F C 2.204 178.047 175.800 0.072 0.000 1.103 11 F CA 1.990 60.051 58.000 0.103 0.000 1.228 11 F CB -0.510 38.536 39.000 0.078 0.000 0.984 11 F HN 0.048 nan 8.300 nan 0.000 0.477 12 Q N -0.476 119.322 119.800 -0.004 0.000 2.084 12 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 12 Q C 2.519 178.431 176.000 -0.146 0.000 0.978 12 Q CA 1.762 57.509 55.803 -0.093 0.000 0.844 12 Q CB -0.478 28.297 28.738 0.063 0.000 0.898 12 Q HN 0.508 nan 8.270 nan 0.000 0.426 13 S N 0.782 116.415 115.700 -0.110 0.000 2.356 13 S HA -0.186 4.284 4.470 0.001 0.000 0.223 13 S C 1.646 176.220 174.600 -0.044 0.000 1.032 13 S CA 1.410 59.565 58.200 -0.074 0.000 1.005 13 S CB -0.195 62.935 63.200 -0.117 0.000 0.867 13 S HN 0.330 nan 8.310 nan 0.000 0.449 14 N N 2.070 120.707 118.700 -0.105 0.000 2.036 14 N HA -0.091 4.650 4.740 0.001 0.000 0.195 14 N C 1.948 177.364 175.510 -0.156 0.000 1.037 14 N CA 1.709 54.691 53.050 -0.114 0.000 0.855 14 N CB -1.087 37.318 38.487 -0.137 0.000 1.033 14 N HN 0.569 nan 8.380 nan 0.000 0.423 15 A N -0.088 122.537 122.820 -0.325 0.000 1.930 15 A HA -0.163 4.158 4.320 0.001 0.000 0.217 15 A C 2.180 179.729 177.584 -0.059 0.000 1.175 15 A CA 1.107 52.987 52.037 -0.261 0.000 0.627 15 A CB -0.922 17.807 19.000 -0.451 0.000 0.815 15 A HN 0.435 nan 8.150 nan 0.000 0.443 16 Y N 0.779 121.000 120.300 -0.132 0.000 2.145 16 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 16 Y C 2.461 178.353 175.900 -0.014 0.000 1.145 16 Y CA 2.094 60.158 58.100 -0.061 0.000 1.148 16 Y CB -0.377 38.026 38.460 -0.095 0.000 0.981 16 Y HN 0.270 nan 8.280 nan 0.000 0.507 17 R N 0.080 120.537 120.500 -0.071 0.000 2.096 17 R HA -0.215 4.125 4.340 0.001 0.000 0.240 17 R C 2.538 178.772 176.300 -0.110 0.000 1.139 17 R CA 1.534 57.556 56.100 -0.130 0.000 0.952 17 R CB -0.810 29.474 30.300 -0.026 0.000 0.854 17 R HN 0.469 nan 8.270 nan 0.000 0.436 18 A N 1.089 123.884 122.820 -0.043 0.000 1.873 18 A HA -0.107 4.213 4.320 0.001 0.000 0.215 18 A C 2.215 179.828 177.584 0.048 0.000 1.186 18 A CA 1.091 53.164 52.037 0.061 0.000 0.616 18 A CB -0.513 18.544 19.000 0.096 0.000 0.823 18 A HN 0.167 nan 8.150 nan 0.000 0.442 19 L N -2.196 119.017 121.223 -0.017 0.000 2.017 19 L HA -0.171 4.170 4.340 0.001 0.000 0.208 19 L C 2.470 179.299 176.870 -0.070 0.000 1.073 19 L CA 1.713 56.542 54.840 -0.018 0.000 0.745 19 L CB -0.534 41.519 42.059 -0.009 0.000 0.894 19 L HN 0.482 nan 8.230 nan 0.000 0.432 20 F N 1.039 120.760 119.950 -0.381 0.000 2.102 20 F HA -0.274 4.253 4.527 0.001 0.000 0.298 20 F C 2.604 178.243 175.800 -0.267 0.000 1.105 20 F CA 2.065 59.825 58.000 -0.400 0.000 1.239 20 F CB -0.043 38.537 39.000 -0.701 0.000 0.991 20 F HN 0.077 nan 8.300 nan 0.000 0.474 21 E N -0.829 119.278 120.200 -0.156 0.000 2.072 21 E HA -0.205 4.145 4.350 0.001 0.000 0.191 21 E C 1.894 178.248 176.600 -0.411 0.000 0.985 21 E CA 1.882 58.084 56.400 -0.329 0.000 0.801 21 E CB -0.417 28.989 29.700 -0.490 0.000 0.750 21 E HN 0.502 nan 8.360 nan 0.000 0.452 22 H N -0.478 118.551 119.070 -0.068 0.000 2.575 22 H HA 0.418 4.975 4.556 0.001 0.000 0.267 22 H C 0.130 175.422 175.328 -0.061 0.000 0.966 22 H CA 0.447 56.463 56.048 -0.054 0.000 1.165 22 H CB -0.056 29.686 29.762 -0.032 0.000 1.433 22 H HN 0.190 nan 8.280 nan 0.000 0.544 23 A N 1.262 124.076 122.820 -0.010 0.000 2.531 23 A HA 0.064 4.384 4.320 0.001 0.000 0.236 23 A C 1.454 179.021 177.584 -0.028 0.000 1.062 23 A CA -0.101 51.922 52.037 -0.023 0.000 0.760 23 A CB 0.007 18.968 19.000 -0.065 0.000 0.995 23 A HN 0.281 nan 8.150 nan 0.000 0.501 24 I N 0.476 121.042 120.570 -0.005 0.000 2.406 24 I HA -0.062 4.108 4.170 0.001 0.000 0.249 24 I C 0.238 176.351 176.117 -0.007 0.000 1.122 24 I CA 0.334 61.632 61.300 -0.004 0.000 1.431 24 I CB -0.213 37.791 38.000 0.007 0.000 1.087 24 I HN 0.561 nan 8.210 nan 0.000 0.424 25 D N 1.619 122.020 120.400 0.000 0.000 2.382 25 D HA 0.152 4.793 4.640 0.001 0.000 0.240 25 D C 0.390 176.689 176.300 -0.001 0.000 1.146 25 D CA 0.321 54.331 54.000 0.017 0.000 0.897 25 D CB 0.729 41.550 40.800 0.035 0.000 1.197 25 D HN 0.123 nan 8.370 nan 0.000 0.432 26 G N 0.572 109.398 108.800 0.044 0.000 2.442 26 G HA2 0.471 4.431 3.960 0.001 0.000 0.249 26 G HA3 0.471 4.431 3.960 0.001 0.000 0.249 26 G C -0.143 174.815 174.900 0.097 0.000 1.263 26 G CA -0.331 44.802 45.100 0.055 0.000 0.846 26 G HN 0.420 nan 8.290 nan 0.000 0.555 27 I N 1.400 121.978 120.570 0.013 0.000 2.533 27 I HA 0.502 4.673 4.170 0.001 0.000 0.290 27 I C -0.716 175.524 176.117 0.204 0.000 1.056 27 I CA -0.777 60.551 61.300 0.046 0.000 1.057 27 I CB 2.063 40.030 38.000 -0.056 0.000 1.240 27 I HN 0.581 nan 8.210 nan 0.000 0.423 28 F N 5.416 125.469 119.950 0.171 0.000 2.626 28 F HA 0.800 5.328 4.527 0.001 0.000 0.311 28 F C -1.368 174.581 175.800 0.248 0.000 1.088 28 F CA -0.958 57.179 58.000 0.227 0.000 0.949 28 F CB 1.191 40.331 39.000 0.234 0.000 1.322 28 F HN 0.014 nan 8.300 nan 0.000 0.461 32 A N -0.524 122.241 122.820 -0.092 0.000 2.070 32 A HA -0.075 4.245 4.320 0.001 0.000 0.220 32 A C 1.411 178.901 177.584 -0.158 0.000 1.159 32 A CA 1.627 53.589 52.037 -0.125 0.000 0.656 32 A CB -0.638 18.311 19.000 -0.086 0.000 0.800 32 A HN 0.490 nan 8.150 nan 0.000 0.453 33 E N -1.515 118.588 120.200 -0.161 0.000 2.489 33 E HA 0.324 4.675 4.350 0.001 0.000 0.193 33 E C 1.140 177.475 176.600 -0.442 0.000 1.057 33 E CA 0.695 56.939 56.400 -0.261 0.000 0.866 33 E CB 0.026 29.598 29.700 -0.214 0.000 0.916 33 E HN 0.706 nan 8.360 nan 0.000 0.500 34 G N 0.911 109.487 108.800 -0.373 0.000 2.141 34 G HA2 -0.241 3.720 3.960 0.001 0.000 0.231 34 G HA3 -0.241 3.720 3.960 0.001 0.000 0.231 34 G C -0.332 174.402 174.900 -0.276 0.000 0.984 34 G CA -0.325 44.579 45.100 -0.327 0.000 0.660 34 G HN 0.315 nan 8.290 nan 0.000 0.525 35 H N -0.220 118.827 119.070 -0.038 0.000 2.767 35 H HA 0.341 4.898 4.556 0.001 0.000 0.316 35 H C 0.348 175.691 175.328 0.026 0.000 1.059 35 H CA -0.431 55.635 56.048 0.030 0.000 1.461 35 H CB 0.218 30.009 29.762 0.048 0.000 1.475 35 H HN 0.270 nan 8.280 nan 0.000 0.531 36 Y N 2.556 123.015 120.300 0.266 0.000 2.544 36 Y HA -0.074 4.477 4.550 0.001 0.000 0.330 36 Y C 1.532 177.540 175.900 0.180 0.000 1.136 36 Y CA 0.103 58.341 58.100 0.230 0.000 1.417 36 Y CB 0.554 39.163 38.460 0.248 0.000 1.229 36 Y HN 0.515 nan 8.280 nan 0.000 0.532 37 L N 1.131 122.526 121.223 0.286 0.000 2.500 37 L HA 0.252 4.593 4.340 0.001 0.000 0.219 37 L C -0.038 176.935 176.870 0.172 0.000 1.057 37 L CA 0.417 55.367 54.840 0.184 0.000 0.854 37 L CB 0.419 42.546 42.059 0.113 0.000 1.078 37 L HN 0.519 nan 8.230 nan 0.000 0.480 38 D N -0.538 119.998 120.400 0.227 0.000 2.654 38 D HA 0.499 5.139 4.640 0.001 0.000 0.231 38 D C -1.445 175.040 176.300 0.308 0.000 1.239 38 D CA -0.120 54.018 54.000 0.230 0.000 0.790 38 D CB 3.077 43.969 40.800 0.154 0.000 1.480 38 D HN -0.176 nan 8.370 nan 0.000 0.442 39 V N 0.564 120.642 119.914 0.272 0.000 2.851 39 V HA 0.671 4.792 4.120 0.001 0.000 0.307 39 V C -0.352 175.744 176.094 0.003 0.000 1.129 39 V CA -1.053 61.264 62.300 0.027 0.000 0.932 39 V CB 1.528 33.016 31.823 -0.558 0.000 1.024 39 V HN 0.649 nan 8.190 nan 0.000 0.426 40 N N 3.331 121.770 118.700 -0.435 0.000 2.413 40 N HA 0.540 5.280 4.740 0.001 0.000 0.266 40 N C -2.135 173.178 175.510 -0.329 0.000 1.238 40 N CA -1.926 50.639 53.050 -0.807 0.000 0.972 40 N CB 0.825 38.376 38.487 -1.561 0.000 1.210 40 N HN 0.335 nan 8.380 nan 0.000 0.547 41 P HA -0.089 nan 4.420 nan 0.000 0.215 41 P C 1.135 178.380 177.300 -0.091 0.000 1.153 41 P CA 2.483 65.511 63.100 -0.120 0.000 0.853 41 P CB -0.126 31.510 31.700 -0.107 0.000 0.788 42 A N -0.606 122.139 122.820 -0.125 0.000 1.892 42 A HA -0.224 4.096 4.320 0.001 0.000 0.218 42 A C 2.284 179.854 177.584 -0.024 0.000 1.188 42 A CA 1.697 53.694 52.037 -0.067 0.000 0.631 42 A CB -1.702 17.254 19.000 -0.073 0.000 0.822 42 A HN 0.182 nan 8.150 nan 0.000 0.447 43 I N -0.926 119.619 120.570 -0.041 0.000 2.353 43 I HA -0.240 3.930 4.170 0.001 0.000 0.248 43 I C 2.295 178.505 176.117 0.154 0.000 1.119 43 I CA 1.116 62.440 61.300 0.039 0.000 1.417 43 I CB -0.110 37.883 38.000 -0.012 0.000 1.078 43 I HN 0.443 nan 8.210 nan 0.000 0.421 44 C N 0.077 119.446 119.300 0.115 0.000 2.432 44 C HA -0.136 4.325 4.460 0.001 0.000 0.277 44 C C 3.060 178.128 174.990 0.129 0.000 1.249 44 C CA 1.426 60.577 59.018 0.222 0.000 1.725 44 C CB -1.005 26.823 27.740 0.147 0.000 2.028 44 C HN 0.528 nan 8.230 nan 0.000 0.477 45 S N 1.014 116.750 115.700 0.059 0.000 2.368 45 S HA -0.094 4.377 4.470 0.001 0.000 0.224 45 S C 2.191 176.800 174.600 0.015 0.000 1.029 45 S CA 1.353 59.567 58.200 0.024 0.000 0.988 45 S CB -0.518 62.686 63.200 0.006 0.000 0.838 45 S HN 0.712 nan 8.310 nan 0.000 0.462 46 A N 1.677 124.514 122.820 0.029 0.000 1.877 46 A HA -0.034 4.286 4.320 0.001 0.000 0.216 46 A C 1.884 179.471 177.584 0.005 0.000 1.186 46 A CA 1.252 53.299 52.037 0.016 0.000 0.620 46 A CB -0.469 18.549 19.000 0.030 0.000 0.822 46 A HN 0.437 nan 8.150 nan 0.000 0.443 47 I N -1.605 118.994 120.570 0.048 0.000 3.228 47 I HA 0.143 4.313 4.170 0.001 0.000 0.279 47 I C 1.822 177.831 176.117 -0.180 0.000 1.221 47 I CA 1.206 62.505 61.300 -0.002 0.000 1.458 47 I CB -1.458 36.621 38.000 0.131 0.000 1.105 47 I HN 0.539 nan 8.210 nan 0.000 0.445 48 G N 0.571 109.290 108.800 -0.135 0.000 2.141 48 G HA2 -0.283 3.677 3.960 0.001 0.000 0.242 48 G HA3 -0.283 3.677 3.960 0.001 0.000 0.242 48 G C -0.113 174.570 174.900 -0.362 0.000 0.982 48 G CA -0.254 44.703 45.100 -0.240 0.000 0.662 48 G HN 0.301 nan 8.290 nan 0.000 0.527 49 Y N 1.388 121.641 120.300 -0.079 0.000 2.387 49 Y HA 0.595 5.145 4.550 0.001 0.000 0.330 49 Y C 1.366 177.305 175.900 0.065 0.000 1.133 49 Y CA -0.120 57.926 58.100 -0.089 0.000 1.152 49 Y CB 1.255 39.499 38.460 -0.359 0.000 1.215 49 Y HN 0.286 nan 8.280 nan 0.000 0.466 50 T N -1.336 113.354 114.554 0.226 0.000 2.828 50 T HA 0.179 4.529 4.350 0.001 0.000 0.290 50 T C 1.341 176.192 174.700 0.253 0.000 1.019 50 T CA -0.613 61.600 62.100 0.190 0.000 1.031 50 T CB 0.964 69.906 68.868 0.124 0.000 1.001 50 T HN 0.820 nan 8.240 nan 0.000 0.531 51 R N 0.410 121.028 120.500 0.195 0.000 2.103 51 R HA -0.156 4.184 4.340 0.001 0.000 0.242 51 R C 1.792 178.199 176.300 0.179 0.000 1.142 51 R CA 2.208 58.420 56.100 0.187 0.000 0.960 51 R CB -0.499 29.878 30.300 0.128 0.000 0.858 51 R HN 0.768 nan 8.270 nan 0.000 0.439 52 D N -0.071 120.410 120.400 0.134 0.000 2.178 52 D HA -0.143 4.498 4.640 0.001 0.000 0.202 52 D C 1.626 177.987 176.300 0.102 0.000 0.974 52 D CA 1.231 55.295 54.000 0.106 0.000 0.841 52 D CB 0.039 40.886 40.800 0.078 0.000 0.953 52 D HN 0.480 nan 8.370 nan 0.000 0.478 53 E N -0.043 120.224 120.200 0.112 0.000 2.072 53 E HA -0.136 4.214 4.350 0.001 0.000 0.191 53 E C 1.907 178.493 176.600 -0.023 0.000 0.985 53 E CA 0.481 56.915 56.400 0.057 0.000 0.801 53 E CB -0.092 29.688 29.700 0.132 0.000 0.750 53 E HN 0.154 nan 8.360 nan 0.000 0.452 54 F N 0.777 120.678 119.950 -0.083 0.000 2.134 54 F HA -0.134 4.394 4.527 0.001 0.000 0.299 54 F C 1.847 177.597 175.800 -0.083 0.000 1.097 54 F CA 0.889 58.771 58.000 -0.196 0.000 1.264 54 F CB -0.065 38.855 39.000 -0.133 0.000 1.001 54 F HN -0.007 nan 8.300 nan 0.000 0.479 55 L N -0.557 120.812 121.223 0.244 0.000 2.549 55 L HA -0.025 4.316 4.340 0.001 0.000 0.229 55 L C 2.106 179.075 176.870 0.165 0.000 1.158 55 L CA 1.192 56.160 54.840 0.215 0.000 0.842 55 L CB -1.316 40.837 42.059 0.157 0.000 0.952 55 L HN 0.121 nan 8.230 nan 0.000 0.452 56 A N -1.627 121.258 122.820 0.109 0.000 2.308 56 A HA 0.336 4.657 4.320 0.001 0.000 0.217 56 A C 0.766 178.397 177.584 0.079 0.000 1.216 56 A CA -0.084 51.994 52.037 0.069 0.000 0.864 56 A CB -0.107 18.908 19.000 0.025 0.000 0.902 56 A HN 0.208 nan 8.150 nan 0.000 0.499 57 L N -0.170 121.132 121.223 0.130 0.000 2.334 57 L HA 0.502 4.843 4.340 0.001 0.000 0.270 57 L C -0.949 176.171 176.870 0.416 0.000 1.018 57 L CA -1.024 53.913 54.840 0.162 0.000 0.811 57 L CB 1.532 43.563 42.059 -0.046 0.000 1.271 57 L HN 0.037 nan 8.230 nan 0.000 0.443 58 D N -0.673 119.938 120.400 0.351 0.000 2.299 58 D HA 0.166 4.806 4.640 0.001 0.000 0.243 58 D C -0.782 175.758 176.300 0.399 0.000 0.982 58 D CA -0.373 53.830 54.000 0.338 0.000 0.924 58 D CB 1.654 42.587 40.800 0.221 0.000 1.238 58 D HN 0.371 nan 8.370 nan 0.000 0.484 59 W N 1.460 122.752 121.300 -0.013 0.000 2.435 59 W HA 0.185 4.845 4.660 0.001 0.000 0.337 59 W C 0.845 177.457 176.519 0.156 0.000 1.300 59 W CA 1.399 58.758 57.345 0.023 0.000 1.298 59 W CB 0.217 29.600 29.460 -0.129 0.000 1.217 59 W HN 0.703 nan 8.180 nan 0.000 0.565 60 G N 2.544 111.283 108.800 -0.102 0.000 2.259 60 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 60 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 60 G C 0.525 175.435 174.900 0.017 0.000 1.001 60 G CA 0.050 45.123 45.100 -0.045 0.000 0.627 60 G HN 0.517 nan 8.290 nan 0.000 0.501 61 V N 1.232 121.185 119.914 0.065 0.000 2.307 61 V HA -0.057 4.064 4.120 0.001 0.000 0.245 61 V C 2.802 178.908 176.094 0.020 0.000 1.045 61 V CA 2.165 64.480 62.300 0.026 0.000 1.024 61 V CB -0.510 31.320 31.823 0.012 0.000 0.651 61 V HN 0.320 nan 8.190 nan 0.000 0.449 62 L N 1.093 122.340 121.223 0.040 0.000 2.079 62 L HA -0.120 4.221 4.340 0.001 0.000 0.210 62 L C 2.334 179.302 176.870 0.164 0.000 1.081 62 L CA 2.446 57.334 54.840 0.080 0.000 0.752 62 L CB -0.950 41.141 42.059 0.053 0.000 0.896 62 L HN 0.592 nan 8.230 nan 0.000 0.433 63 S N -2.014 113.718 115.700 0.054 0.000 2.554 63 S HA 0.175 4.645 4.470 0.001 0.000 0.226 63 S C 0.719 175.368 174.600 0.081 0.000 0.980 63 S CA -0.539 57.697 58.200 0.061 0.000 0.939 63 S CB -0.127 62.888 63.200 -0.309 0.000 0.832 63 S HN 0.362 nan 8.310 nan 0.000 0.486 64 R N 0.177 120.678 120.500 0.000 0.000 3.333 64 R HA -0.138 4.202 4.340 0.001 0.000 0.256 64 R C 0.637 176.893 176.300 -0.073 0.000 1.010 64 R CA 0.489 56.519 56.100 -0.117 0.000 0.680 64 R CB -2.120 27.957 30.300 -0.370 0.000 1.102 64 R HN 0.613 nan 8.270 nan 0.000 0.440 65 G N -1.003 107.787 108.800 -0.018 0.000 3.774 65 G HA2 0.322 4.282 3.960 0.001 0.000 0.287 65 G HA3 0.322 4.282 3.960 0.001 0.000 0.287 65 G C 0.924 175.921 174.900 0.163 0.000 1.030 65 G CA -0.109 45.045 45.100 0.090 0.000 0.824 65 G HN 0.125 nan 8.290 nan 0.000 0.518 66 V N 0.582 120.541 119.914 0.075 0.000 2.256 66 V HA -0.083 4.038 4.120 0.001 0.000 0.240 66 V C 2.438 178.566 176.094 0.057 0.000 1.036 66 V CA 1.836 64.177 62.300 0.068 0.000 1.008 66 V CB -0.269 31.579 31.823 0.042 0.000 0.648 66 V HN 0.212 nan 8.190 nan 0.000 0.453 67 D N 1.027 121.444 120.400 0.028 0.000 2.158 67 D HA -0.160 4.480 4.640 0.001 0.000 0.197 67 D C 2.350 178.672 176.300 0.036 0.000 0.995 67 D CA 1.953 55.965 54.000 0.021 0.000 0.846 67 D CB -0.335 40.462 40.800 -0.004 0.000 0.941 67 D HN 0.597 nan 8.370 nan 0.000 0.456 68 S N -0.734 114.998 115.700 0.054 0.000 2.474 68 S HA 0.066 4.536 4.470 0.001 0.000 0.235 68 S C 1.883 176.543 174.600 0.099 0.000 0.997 68 S CA 1.151 59.396 58.200 0.075 0.000 0.949 68 S CB -0.075 63.181 63.200 0.094 0.000 0.766 68 S HN 0.381 nan 8.310 nan 0.000 0.517 69 G N 0.126 108.987 108.800 0.102 0.000 2.179 69 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 69 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 69 G C 0.415 175.386 174.900 0.118 0.000 0.977 69 G CA 0.376 45.529 45.100 0.089 0.000 0.641 69 G HN 0.625 nan 8.290 nan 0.000 0.533 70 W N 1.141 122.443 121.300 0.003 0.000 2.335 70 W HA 0.072 4.732 4.660 0.001 0.000 0.311 70 W C 2.441 178.977 176.519 0.029 0.000 1.213 70 W CA 3.327 60.676 57.345 0.007 0.000 1.274 70 W CB -0.509 28.935 29.460 -0.026 0.000 1.148 70 W HN 0.590 nan 8.180 nan 0.000 0.498 71 A N 0.716 123.569 122.820 0.054 0.000 1.877 71 A HA -0.090 4.230 4.320 0.001 0.000 0.216 71 A C 2.115 179.690 177.584 -0.015 0.000 1.186 71 A CA 2.796 54.749 52.037 -0.139 0.000 0.620 71 A CB -1.620 17.404 19.000 0.039 0.000 0.822 71 A HN 0.459 nan 8.150 nan 0.000 0.443 72 A N -0.309 122.511 122.820 -0.000 0.000 1.902 72 A HA 0.178 4.499 4.320 0.001 0.000 0.217 72 A C 2.515 180.060 177.584 -0.065 0.000 1.181 72 A CA 2.151 54.183 52.037 -0.009 0.000 0.623 72 A CB -1.023 17.978 19.000 0.001 0.000 0.818 72 A HN 1.054 nan 8.150 nan 0.000 0.443 73 A N 0.345 123.103 122.820 -0.103 0.000 1.873 73 A HA -0.086 4.234 4.320 0.001 0.000 0.215 73 A C 2.543 180.023 177.584 -0.173 0.000 1.186 73 A CA 2.414 54.383 52.037 -0.114 0.000 0.616 73 A CB -1.021 17.927 19.000 -0.087 0.000 0.823 73 A HN 0.941 nan 8.150 nan 0.000 0.442 74 S N -0.237 115.263 115.700 -0.334 0.000 2.368 74 S HA -0.139 4.332 4.470 0.001 0.000 0.224 74 S C 1.869 176.366 174.600 -0.171 0.000 1.029 74 S CA 1.388 59.399 58.200 -0.314 0.000 0.988 74 S CB -0.728 62.072 63.200 -0.667 0.000 0.838 74 S HN 0.398 nan 8.310 nan 0.000 0.462 75 L N 2.379 123.528 121.223 -0.123 0.000 2.042 75 L HA 0.080 4.420 4.340 0.001 0.000 0.210 75 L C 2.718 179.478 176.870 -0.185 0.000 1.076 75 L CA 1.785 56.482 54.840 -0.239 0.000 0.749 75 L CB -1.309 40.639 42.059 -0.186 0.000 0.893 75 L HN 0.375 nan 8.230 nan 0.000 0.432 76 A N -0.752 121.992 122.820 -0.127 0.000 1.933 76 A HA -0.184 4.137 4.320 0.001 0.000 0.218 76 A C 2.319 179.845 177.584 -0.097 0.000 1.175 76 A CA 1.436 53.413 52.037 -0.100 0.000 0.628 76 A CB -0.489 18.467 19.000 -0.072 0.000 0.814 76 A HN 0.419 nan 8.150 nan 0.000 0.444 77 R N -0.308 120.132 120.500 -0.098 0.000 2.075 77 R HA -0.030 4.311 4.340 0.001 0.000 0.232 77 R C 2.007 178.248 176.300 -0.098 0.000 1.126 77 R CA 1.406 57.458 56.100 -0.081 0.000 0.963 77 R CB -0.910 29.350 30.300 -0.067 0.000 0.858 77 R HN 0.659 nan 8.270 nan 0.000 0.435 78 I N 0.890 121.376 120.570 -0.140 0.000 2.179 78 I HA -0.242 3.928 4.170 0.001 0.000 0.242 78 I C 2.387 178.417 176.117 -0.146 0.000 1.088 78 I CA 1.387 62.587 61.300 -0.167 0.000 1.357 78 I CB -0.465 37.378 38.000 -0.261 0.000 1.051 78 I HN -0.030 nan 8.210 nan 0.000 0.409 79 V N -1.013 118.811 119.914 -0.150 0.000 2.759 79 V HA 0.006 4.127 4.120 0.001 0.000 0.256 79 V C 2.148 178.191 176.094 -0.085 0.000 1.080 79 V CA 1.659 63.887 62.300 -0.121 0.000 1.101 79 V CB -1.584 30.165 31.823 -0.123 0.000 0.698 79 V HN 0.418 nan 8.190 nan 0.000 0.477 80 G N 0.024 108.777 108.800 -0.077 0.000 2.598 80 G HA2 0.333 4.293 3.960 0.001 0.000 0.215 80 G HA3 0.333 4.293 3.960 0.001 0.000 0.215 80 G C 1.296 176.168 174.900 -0.047 0.000 1.131 80 G CA 0.485 45.551 45.100 -0.056 0.000 0.785 80 G HN 1.624 nan 8.290 nan 0.000 0.539 81 G N -0.627 108.140 108.800 -0.055 0.000 2.148 81 G HA2 -0.216 3.745 3.960 0.001 0.000 0.203 81 G HA3 -0.216 3.745 3.960 0.001 0.000 0.203 81 G C -0.024 174.858 174.900 -0.030 0.000 0.993 81 G CA 0.211 45.287 45.100 -0.040 0.000 0.661 81 G HN 0.626 nan 8.290 nan 0.000 0.518 82 E N 1.874 122.049 120.200 -0.042 0.000 2.200 82 E HA 0.466 4.816 4.350 0.001 0.000 0.283 82 E C -2.005 174.560 176.600 -0.058 0.000 1.015 82 E CA -2.090 54.290 56.400 -0.033 0.000 0.819 82 E CB 1.420 31.103 29.700 -0.029 0.000 1.081 82 E HN 0.187 nan 8.360 nan 0.000 0.397 83 P HA 0.015 nan 4.420 nan 0.000 0.271 83 P C -0.746 176.475 177.300 -0.132 0.000 1.216 83 P CA -0.346 62.666 63.100 -0.148 0.000 0.776 83 P CB 0.671 32.346 31.700 -0.040 0.000 0.881 84 L N 3.510 124.614 121.223 -0.197 0.000 2.312 84 L HA 0.509 4.849 4.340 0.001 0.000 0.281 84 L C 0.149 177.011 176.870 -0.014 0.000 1.070 84 L CA -0.207 54.604 54.840 -0.047 0.000 0.805 84 L CB 0.553 42.630 42.059 0.030 0.000 1.174 84 L HN 0.407 nan 8.230 nan 0.000 0.434 85 R N 4.351 124.893 120.500 0.070 0.000 2.539 85 R HA 0.475 4.815 4.340 0.001 0.000 0.295 85 R C -1.495 174.885 176.300 0.134 0.000 1.138 85 R CA -0.345 55.816 56.100 0.103 0.000 0.936 85 R CB 0.784 31.135 30.300 0.084 0.000 1.182 85 R HN 0.838 nan 8.270 nan 0.000 0.459 86 E N 2.923 123.227 120.200 0.173 0.000 2.335 86 E HA 0.162 4.513 4.350 0.001 0.000 0.280 86 E C -1.352 175.329 176.600 0.136 0.000 0.918 86 E CA -0.615 55.889 56.400 0.173 0.000 0.765 86 E CB 1.799 31.664 29.700 0.275 0.000 1.218 86 E HN 0.536 nan 8.360 nan 0.000 0.425 87 E N 3.232 123.476 120.200 0.072 0.000 2.289 87 E HA 0.326 4.676 4.350 0.001 0.000 0.278 87 E C -0.474 176.099 176.600 -0.045 0.000 1.032 87 E CA -0.400 56.012 56.400 0.021 0.000 0.854 87 E CB 1.044 30.744 29.700 0.001 0.000 1.046 87 E HN 0.175 nan 8.360 nan 0.000 0.409 88 R N 1.548 121.992 120.500 -0.092 0.000 2.673 88 R HA 0.327 4.667 4.340 0.001 0.000 0.281 88 R C -0.743 175.431 176.300 -0.211 0.000 0.991 88 R CA -0.748 55.225 56.100 -0.212 0.000 0.896 88 R CB 1.951 32.053 30.300 -0.330 0.000 1.201 88 R HN 0.421 nan 8.270 nan 0.000 0.457 89 T N 2.128 116.522 114.554 -0.268 0.000 2.814 89 T HA 0.281 4.631 4.350 0.001 0.000 0.297 89 T C 0.491 174.932 174.700 -0.431 0.000 0.956 89 T CA -0.360 61.497 62.100 -0.404 0.000 1.123 89 T CB 0.499 69.056 68.868 -0.519 0.000 0.902 89 T HN 0.410 nan 8.240 nan 0.000 0.528 90 V N 0.699 120.349 119.914 -0.440 0.000 2.960 90 V HA 0.712 4.833 4.120 0.001 0.000 0.315 90 V C -1.059 174.816 176.094 -0.364 0.000 1.087 90 V CA -1.337 60.831 62.300 -0.219 0.000 0.982 90 V CB 2.141 33.922 31.823 -0.070 0.000 1.039 90 V HN 0.842 nan 8.190 nan 0.000 0.437 91 W N 1.864 123.126 121.300 -0.062 0.000 2.529 91 W HA 0.544 5.204 4.660 0.001 0.000 0.321 91 W C 0.516 176.998 176.519 -0.062 0.000 1.047 91 W CA -0.085 57.225 57.345 -0.059 0.000 1.216 91 W CB 2.393 31.821 29.460 -0.054 0.000 1.357 91 W HN 0.967 nan 8.180 nan 0.000 0.489 92 T N -0.719 113.868 114.554 0.055 0.000 2.726 92 T HA 0.122 4.472 4.350 0.001 0.000 0.294 92 T C 1.413 176.014 174.700 -0.166 0.000 1.013 92 T CA -0.221 61.829 62.100 -0.083 0.000 0.996 92 T CB 1.504 70.303 68.868 -0.115 0.000 1.016 92 T HN 0.533 nan 8.240 nan 0.000 0.529 93 R N 0.530 120.721 120.500 -0.515 0.000 2.103 93 R HA -0.145 4.195 4.340 0.001 0.000 0.242 93 R C 1.426 177.596 176.300 -0.216 0.000 1.142 93 R CA 1.819 57.562 56.100 -0.595 0.000 0.960 93 R CB -0.465 29.327 30.300 -0.847 0.000 0.858 93 R HN 0.639 nan 8.270 nan 0.000 0.439 94 N N -0.616 117.986 118.700 -0.164 0.000 2.521 94 N HA 0.011 4.752 4.740 0.001 0.000 0.188 94 N C 0.765 176.265 175.510 -0.017 0.000 1.146 94 N CA 1.147 54.150 53.050 -0.078 0.000 0.893 94 N CB 0.760 39.202 38.487 -0.075 0.000 0.975 94 N HN 0.548 nan 8.380 nan 0.000 0.451 95 G N 0.247 109.065 108.800 0.030 0.000 2.157 95 G HA2 -0.209 3.751 3.960 0.001 0.000 0.239 95 G HA3 -0.209 3.751 3.960 0.001 0.000 0.239 95 G C -0.416 174.599 174.900 0.191 0.000 0.982 95 G CA -0.236 44.953 45.100 0.148 0.000 0.650 95 G HN 0.283 nan 8.290 nan 0.000 0.527 96 D N 0.655 121.090 120.400 0.059 0.000 2.362 96 D HA 0.316 4.956 4.640 0.001 0.000 0.242 96 D C 0.576 176.793 176.300 -0.140 0.000 1.132 96 D CA 0.362 54.351 54.000 -0.019 0.000 0.907 96 D CB 0.702 41.470 40.800 -0.054 0.000 1.195 96 D HN 0.408 nan 8.370 nan 0.000 0.429 97 Q N 0.932 120.577 119.800 -0.258 0.000 2.256 97 Q HA 0.557 4.898 4.340 0.001 0.000 0.257 97 Q C -0.559 175.228 176.000 -0.355 0.000 0.936 97 Q CA -0.517 54.967 55.803 -0.531 0.000 0.903 97 Q CB 1.886 30.285 28.738 -0.564 0.000 1.263 97 Q HN 0.270 nan 8.270 nan 0.000 0.440 98 L N 0.733 121.729 121.223 -0.379 0.000 2.354 98 L HA 0.591 4.932 4.340 0.001 0.000 0.264 98 L C -0.389 176.331 176.870 -0.249 0.000 1.008 98 L CA -0.857 53.841 54.840 -0.237 0.000 0.819 98 L CB 2.445 44.409 42.059 -0.158 0.000 1.339 98 L HN 0.491 nan 8.230 nan 0.000 0.420 99 T N 1.965 116.420 114.554 -0.166 0.000 2.758 99 T HA 0.542 4.892 4.350 0.001 0.000 0.285 99 T C -0.484 174.168 174.700 -0.080 0.000 0.981 99 T CA -0.466 61.551 62.100 -0.138 0.000 0.965 99 T CB 1.390 70.193 68.868 -0.109 0.000 0.927 99 T HN 0.411 nan 8.240 nan 0.000 0.448 100 V N 1.164 121.042 119.914 -0.061 0.000 2.735 100 V HA 0.650 4.770 4.120 0.001 0.000 0.310 100 V C -0.343 175.771 176.094 0.034 0.000 1.061 100 V CA -1.133 61.168 62.300 0.002 0.000 0.913 100 V CB 2.035 33.877 31.823 0.031 0.000 1.005 100 V HN 0.853 nan 8.190 nan 0.000 0.428 101 E N 3.462 123.701 120.200 0.064 0.000 2.105 101 E HA 0.467 4.818 4.350 0.001 0.000 0.285 101 E C -1.198 175.498 176.600 0.158 0.000 1.055 101 E CA -0.528 55.928 56.400 0.095 0.000 0.843 101 E CB 1.072 30.821 29.700 0.081 0.000 1.067 101 E HN 0.761 nan 8.360 nan 0.000 0.398 102 L N 3.336 124.684 121.223 0.209 0.000 2.289 102 L HA 0.346 4.687 4.340 0.001 0.000 0.285 102 L C -0.105 176.928 176.870 0.271 0.000 1.049 102 L CA -0.468 54.567 54.840 0.325 0.000 0.804 102 L CB 1.732 44.071 42.059 0.466 0.000 1.195 102 L HN 0.426 nan 8.230 nan 0.000 0.428 103 S N 1.867 117.707 115.700 0.233 0.000 2.536 103 S HA 0.881 5.351 4.470 0.001 0.000 0.298 103 S C -0.656 173.945 174.600 0.000 0.000 1.083 103 S CA -0.631 57.633 58.200 0.106 0.000 0.995 103 S CB 2.134 65.424 63.200 0.149 0.000 1.058 103 S HN 0.698 nan 8.310 nan 0.000 0.488 104 A N 2.316 124.983 122.820 -0.255 0.000 2.488 104 A HA 0.788 5.109 4.320 0.001 0.000 0.298 104 A C -1.676 175.538 177.584 -0.615 0.000 1.044 104 A CA -0.665 51.177 52.037 -0.325 0.000 0.693 104 A CB 0.967 19.815 19.000 -0.253 0.000 1.272 104 A HN 0.909 nan 8.150 nan 0.000 0.402 105 H N 0.248 119.240 119.070 -0.130 0.000 2.894 105 H HA 0.541 5.098 4.556 0.001 0.000 0.367 105 H C -0.810 174.445 175.328 -0.123 0.000 1.144 105 H CA -0.644 55.343 56.048 -0.102 0.000 1.180 105 H CB 1.680 31.398 29.762 -0.073 0.000 1.758 105 H HN 0.640 nan 8.280 nan 0.000 0.541 106 L N 2.771 123.994 121.223 -0.001 0.000 2.426 106 L HA 0.241 4.582 4.340 0.001 0.000 0.271 106 L C -0.882 175.967 176.870 -0.035 0.000 1.169 106 L CA 0.194 55.003 54.840 -0.050 0.000 0.836 106 L CB 0.085 42.111 42.059 -0.056 0.000 1.112 106 L HN 0.512 nan 8.230 nan 0.000 0.465 107 L N 6.422 127.606 121.223 -0.064 0.000 2.399 107 L HA 0.396 4.737 4.340 0.001 0.000 0.265 107 L C -1.225 175.605 176.870 -0.066 0.000 1.089 107 L CA -1.656 53.142 54.840 -0.071 0.000 0.802 107 L CB 0.640 42.643 42.059 -0.093 0.000 1.180 107 L HN 0.523 nan 8.230 nan 0.000 0.454 108 P HA -0.150 nan 4.420 nan 0.000 0.219 108 P C 0.400 177.667 177.300 -0.056 0.000 1.146 108 P CA 1.034 64.100 63.100 -0.056 0.000 0.808 108 P CB -0.037 31.629 31.700 -0.057 0.000 0.779 109 D N -2.052 118.310 120.400 -0.063 0.000 2.328 109 D HA 0.129 4.769 4.640 0.001 0.000 0.221 109 D C 1.405 177.670 176.300 -0.058 0.000 1.072 109 D CA 0.400 54.365 54.000 -0.058 0.000 0.850 109 D CB -0.686 40.077 40.800 -0.062 0.000 0.922 109 D HN 0.240 nan 8.370 nan 0.000 0.516 110 G N 0.185 108.946 108.800 -0.064 0.000 2.217 110 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 110 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 110 G C 0.374 175.224 174.900 -0.084 0.000 0.990 110 G CA 0.114 45.172 45.100 -0.070 0.000 0.627 110 G HN 0.463 nan 8.290 nan 0.000 0.522 111 K N -0.155 120.196 120.400 -0.082 0.000 2.156 111 K HA 0.594 4.914 4.320 0.001 0.000 0.242 111 K C 0.204 176.737 176.600 -0.112 0.000 1.033 111 K CA 0.187 56.420 56.287 -0.091 0.000 0.878 111 K CB 0.635 33.087 32.500 -0.080 0.000 1.057 111 K HN 0.284 nan 8.250 nan 0.000 0.505 112 I N 1.564 122.056 120.570 -0.131 0.000 2.498 112 I HA 0.192 4.362 4.170 0.001 0.000 0.290 112 I C -1.118 174.901 176.117 -0.163 0.000 1.032 112 I CA -1.031 60.169 61.300 -0.168 0.000 1.073 112 I CB 1.735 39.580 38.000 -0.259 0.000 1.251 112 I HN 0.321 nan 8.210 nan 0.000 0.426 113 L N 5.993 127.126 121.223 -0.150 0.000 2.275 113 L HA 0.841 5.182 4.340 0.001 0.000 0.288 113 L C -0.004 176.678 176.870 -0.313 0.000 1.046 113 L CA 0.346 55.088 54.840 -0.163 0.000 0.805 113 L CB 1.148 43.177 42.059 -0.051 0.000 1.193 113 L HN 0.638 nan 8.230 nan 0.000 0.426 114 G N 5.513 113.882 108.800 -0.719 0.000 2.481 114 G HA2 0.717 4.678 3.960 0.001 0.000 0.315 114 G HA3 0.717 4.678 3.960 0.001 0.000 0.315 114 G C -1.285 173.178 174.900 -0.727 0.000 1.231 114 G CA -0.600 43.831 45.100 -1.115 0.000 0.968 114 G HN 0.625 nan 8.290 nan 0.000 0.482 115 I N 0.548 121.012 120.570 -0.177 0.000 2.582 115 I HA 0.594 4.765 4.170 0.001 0.000 0.292 115 I C -0.008 176.287 176.117 0.297 0.000 1.066 115 I CA -0.971 60.384 61.300 0.091 0.000 1.053 115 I CB 2.522 40.576 38.000 0.089 0.000 1.241 115 I HN 0.581 nan 8.210 nan 0.000 0.421 116 A N 6.577 129.591 122.820 0.323 0.000 2.311 116 A HA 0.822 5.143 4.320 0.001 0.000 0.306 116 A C -0.593 177.089 177.584 0.163 0.000 1.189 116 A CA -0.603 51.609 52.037 0.292 0.000 0.791 116 A CB 0.762 19.958 19.000 0.326 0.000 1.172 116 A HN 0.764 nan 8.150 nan 0.000 0.481 117 R N 2.016 122.592 120.500 0.127 0.000 2.740 117 R HA 0.414 4.755 4.340 0.001 0.000 0.282 117 R C -1.023 175.311 176.300 0.056 0.000 0.969 117 R CA -1.001 55.148 56.100 0.080 0.000 0.918 117 R CB 1.654 31.998 30.300 0.074 0.000 1.175 117 R HN 0.708 nan 8.270 nan 0.000 0.464 118 D N 0.000 120.420 120.400 0.034 0.000 6.856 118 D HA 0.000 4.640 4.640 0.001 0.000 0.175 118 D CA 0.000 54.008 54.000 0.014 0.000 0.868 118 D CB 0.000 40.803 40.800 0.004 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683