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 2bx5_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 1.399 122.000 120.570 0.052 0.000 2.932 2 I HA 0.024 4.194 4.170 0.000 0.000 0.295 2 I C 0.597 176.734 176.117 0.034 0.000 1.227 2 I CA 1.128 62.453 61.300 0.042 0.000 1.429 2 I CB 0.350 38.381 38.000 0.051 0.000 1.339 2 I HN 0.063 nan 8.210 nan 0.000 0.589 3 Q N 3.800 123.615 119.800 0.024 0.000 2.356 3 Q HA 0.433 4.773 4.340 0.000 0.000 0.270 3 Q C -0.874 175.138 176.000 0.020 0.000 1.058 3 Q CA -0.585 55.233 55.803 0.026 0.000 0.802 3 Q CB 1.968 30.720 28.738 0.024 0.000 1.303 3 Q HN 0.373 nan 8.270 nan 0.000 0.444 4 M N 2.131 121.747 119.600 0.027 0.000 2.754 4 M HA 0.214 4.694 4.480 0.000 0.000 0.327 4 M C -0.701 175.615 176.300 0.027 0.000 1.288 4 M CA -0.395 54.917 55.300 0.020 0.000 1.324 4 M CB 0.248 32.862 32.600 0.025 0.000 1.169 4 M HN 0.556 nan 8.290 nan 0.000 0.494 5 T N 0.304 114.873 114.554 0.026 0.000 3.414 5 T HA 0.409 4.759 4.350 0.000 0.000 0.304 5 T C -0.021 174.709 174.700 0.050 0.000 1.241 5 T CA -0.670 61.449 62.100 0.032 0.000 1.076 5 T CB -0.248 68.634 68.868 0.023 0.000 1.134 5 T HN 0.663 nan 8.240 nan 0.000 0.759 6 Q N 2.481 122.316 119.800 0.058 0.000 2.215 6 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 6 Q C -0.961 175.091 176.000 0.086 0.000 0.972 6 Q CA -0.845 55.014 55.803 0.094 0.000 0.889 6 Q CB 1.587 30.385 28.738 0.100 0.000 1.281 6 Q HN 0.675 nan 8.270 nan 0.000 0.456 7 S N 1.482 117.250 115.700 0.113 0.000 2.543 7 S HA 0.633 5.103 4.470 0.000 0.000 0.273 7 S C -2.877 171.776 174.600 0.089 0.000 1.152 7 S CA -1.105 57.144 58.200 0.083 0.000 0.910 7 S CB 1.746 64.988 63.200 0.070 0.000 1.105 7 S HN 0.618 nan 8.310 nan 0.000 0.465 8 P HA 0.450 nan 4.420 nan 0.000 0.344 8 P C 1.062 178.391 177.300 0.048 0.000 1.321 8 P CA -0.230 62.900 63.100 0.049 0.000 0.773 8 P CB 0.376 32.099 31.700 0.038 0.000 1.723 9 S N -1.749 113.972 115.700 0.035 0.000 2.303 9 S HA 0.075 4.545 4.470 0.000 0.000 0.207 9 S C 1.060 175.684 174.600 0.041 0.000 1.025 9 S CA 0.658 58.874 58.200 0.028 0.000 0.953 9 S CB -1.248 61.964 63.200 0.020 0.000 0.932 9 S HN 0.341 nan 8.310 nan 0.000 0.472 10 S N 0.972 116.697 115.700 0.043 0.000 2.693 10 S HA 0.730 5.200 4.470 0.000 0.000 0.276 10 S C -0.889 173.742 174.600 0.051 0.000 1.192 10 S CA -0.515 57.717 58.200 0.053 0.000 0.994 10 S CB 1.175 64.401 63.200 0.045 0.000 1.012 10 S HN 0.362 nan 8.310 nan 0.000 0.550 11 L N 2.003 123.259 121.223 0.054 0.000 2.392 11 L HA 0.288 4.628 4.340 0.000 0.000 0.262 11 L C 0.064 176.945 176.870 0.019 0.000 1.498 11 L CA 0.098 54.958 54.840 0.035 0.000 0.820 11 L CB 0.821 42.901 42.059 0.035 0.000 0.990 11 L HN 0.670 nan 8.230 nan 0.000 0.520 12 S N 1.357 117.062 115.700 0.008 0.000 2.558 12 S HA 0.709 5.179 4.470 0.000 0.000 0.287 12 S C 0.261 174.840 174.600 -0.035 0.000 1.321 12 S CA 0.710 58.898 58.200 -0.019 0.000 1.048 12 S CB 0.470 63.662 63.200 -0.014 0.000 0.844 12 S HN 0.898 nan 8.310 nan 0.000 0.512 13 A N 2.906 125.687 122.820 -0.066 0.000 2.483 13 A HA 0.655 4.975 4.320 0.000 0.000 0.294 13 A C -0.485 177.047 177.584 -0.086 0.000 1.077 13 A CA -0.296 51.703 52.037 -0.064 0.000 0.633 13 A CB 0.448 19.418 19.000 -0.050 0.000 1.318 13 A HN 1.532 nan 8.150 nan 0.000 0.455 14 S N -0.275 115.385 115.700 -0.066 0.000 2.621 14 S HA 0.702 5.172 4.470 0.000 0.000 0.302 14 S C 0.020 174.586 174.600 -0.058 0.000 1.093 14 S CA -0.373 57.789 58.200 -0.064 0.000 1.017 14 S CB 1.089 64.260 63.200 -0.047 0.000 1.077 14 S HN 1.675 nan 8.310 nan 0.000 0.517 15 V N 2.040 121.922 119.914 -0.053 0.000 2.872 15 V HA 0.361 4.481 4.120 0.000 0.000 0.302 15 V C 1.831 177.897 176.094 -0.047 0.000 1.166 15 V CA 1.457 63.730 62.300 -0.045 0.000 1.298 15 V CB -0.487 31.317 31.823 -0.032 0.000 0.894 15 V HN 1.675 nan 8.190 nan 0.000 0.509 16 G N 2.533 111.299 108.800 -0.056 0.000 2.259 16 G HA2 -0.170 3.791 3.960 0.000 0.000 0.217 16 G HA3 -0.170 3.791 3.960 0.000 0.000 0.217 16 G C -0.047 174.808 174.900 -0.075 0.000 1.001 16 G CA 0.073 45.136 45.100 -0.062 0.000 0.627 16 G HN 0.676 nan 8.290 nan 0.000 0.501 17 D N 0.401 120.757 120.400 -0.075 0.000 2.264 17 D HA 0.325 4.965 4.640 0.000 0.000 0.249 17 D C 0.556 176.799 176.300 -0.095 0.000 1.070 17 D CA -0.401 53.555 54.000 -0.074 0.000 0.912 17 D CB 0.851 41.615 40.800 -0.060 0.000 1.193 17 D HN 0.170 nan 8.370 nan 0.000 0.427 18 R N 2.327 122.775 120.500 -0.086 0.000 3.710 18 R HA 0.138 4.478 4.340 0.000 0.000 0.201 18 R C -0.871 175.377 176.300 -0.087 0.000 1.641 18 R CA -0.336 55.705 56.100 -0.098 0.000 1.390 18 R CB -0.575 29.675 30.300 -0.082 0.000 1.341 18 R HN 0.176 nan 8.270 nan 0.000 0.728 19 V N 3.468 123.323 119.914 -0.098 0.000 2.479 19 V HA 0.043 4.163 4.120 0.000 0.000 0.281 19 V C 0.471 176.500 176.094 -0.109 0.000 1.031 19 V CA 0.398 62.648 62.300 -0.084 0.000 1.038 19 V CB 1.348 33.127 31.823 -0.073 0.000 0.981 19 V HN 0.514 nan 8.190 nan 0.000 0.478 20 T N 7.171 121.678 114.554 -0.079 0.000 2.771 20 T HA 0.655 5.005 4.350 0.000 0.000 0.281 20 T C -0.246 174.422 174.700 -0.053 0.000 0.982 20 T CA -0.155 61.896 62.100 -0.082 0.000 0.978 20 T CB 0.784 69.621 68.868 -0.051 0.000 0.930 20 T HN 0.402 nan 8.240 nan 0.000 0.447 21 I N 3.501 124.023 120.570 -0.079 0.000 2.389 21 I HA 0.417 4.587 4.170 0.000 0.000 0.288 21 I C 0.553 176.715 176.117 0.074 0.000 0.999 21 I CA -0.810 60.490 61.300 0.000 0.000 1.129 21 I CB 1.829 39.828 38.000 -0.000 0.000 1.288 21 I HN 0.615 nan 8.210 nan 0.000 0.444 22 T N 2.150 116.803 114.554 0.166 0.000 2.855 22 T HA 0.572 4.922 4.350 0.000 0.000 0.281 22 T C -0.523 174.369 174.700 0.321 0.000 1.007 22 T CA -0.583 61.671 62.100 0.257 0.000 1.009 22 T CB 1.545 70.507 68.868 0.158 0.000 0.983 22 T HN 0.544 nan 8.240 nan 0.000 0.455 23 c N 2.461 121.299 118.600 0.397 0.000 2.397 23 c HA 0.806 5.376 4.570 0.000 0.000 0.343 23 c C -0.002 174.197 174.090 0.181 0.000 1.188 23 c CA -0.726 55.745 56.329 0.237 0.000 1.992 23 c CB 0.739 43.294 42.510 0.075 0.000 2.358 23 c HN 0.901 nan 8.230 nan 0.000 0.518 24 R N 1.886 122.447 120.500 0.103 0.000 2.518 24 R HA 0.517 4.857 4.340 0.000 0.000 0.296 24 R C -0.651 175.666 176.300 0.029 0.000 1.080 24 R CA -0.118 56.012 56.100 0.050 0.000 0.922 24 R CB 1.584 31.899 30.300 0.025 0.000 1.184 24 R HN 0.848 nan 8.270 nan 0.000 0.445 25 A N 1.170 124.002 122.820 0.019 0.000 2.287 25 A HA 0.273 4.593 4.320 0.000 0.000 0.273 25 A C 1.118 178.687 177.584 -0.026 0.000 1.091 25 A CA -0.154 51.886 52.037 0.004 0.000 0.817 25 A CB 0.587 19.597 19.000 0.017 0.000 1.069 25 A HN 0.776 nan 8.150 nan 0.000 0.492 26 S N -0.787 114.899 115.700 -0.023 0.000 2.548 26 S HA 0.182 4.652 4.470 0.000 0.000 0.215 26 S C 0.445 175.025 174.600 -0.033 0.000 0.976 26 S CA 0.449 58.636 58.200 -0.022 0.000 0.908 26 S CB -0.359 62.838 63.200 -0.005 0.000 0.781 26 S HN 0.909 nan 8.310 nan 0.000 0.519 27 Q N -0.389 119.378 119.800 -0.056 0.000 2.590 27 Q HA 0.527 4.867 4.340 0.000 0.000 0.295 27 Q C -1.074 174.849 176.000 -0.128 0.000 0.973 27 Q CA -0.903 54.857 55.803 -0.071 0.000 0.768 27 Q CB 0.821 29.535 28.738 -0.040 0.000 1.479 27 Q HN -0.046 nan 8.270 nan 0.000 0.419 28 S N 0.858 116.482 115.700 -0.127 0.000 2.737 28 S HA 0.068 4.538 4.470 0.000 0.000 0.315 28 S C 0.319 174.692 174.600 -0.379 0.000 1.236 28 S CA -0.165 57.935 58.200 -0.167 0.000 1.093 28 S CB -0.801 62.340 63.200 -0.098 0.000 0.832 28 S HN 0.443 nan 8.310 nan 0.000 0.507 29 I N 3.501 123.822 120.570 -0.416 0.000 2.802 29 I HA 0.386 4.556 4.170 0.000 0.000 0.307 29 I C 1.236 177.056 176.117 -0.494 0.000 1.232 29 I CA -0.548 60.186 61.300 -0.944 0.000 1.060 29 I CB 0.414 38.171 38.000 -0.405 0.000 1.866 29 I HN 0.594 nan 8.210 nan 0.000 0.568 30 S N 3.038 118.500 115.700 -0.395 0.000 2.574 30 S HA -0.421 4.049 4.470 0.000 0.000 0.307 30 S C 1.603 176.376 174.600 0.289 0.000 1.244 30 S CA 2.748 60.993 58.200 0.074 0.000 1.144 30 S CB -0.213 63.085 63.200 0.163 0.000 1.130 30 S HN 0.893 nan 8.310 nan 0.000 0.444 31 S N -2.825 113.026 115.700 0.251 0.000 2.436 31 S HA 0.168 4.638 4.470 0.000 0.000 0.207 31 S C -0.615 173.945 174.600 -0.067 0.000 0.847 31 S CA -0.177 58.037 58.200 0.023 0.000 1.623 31 S CB -0.649 62.624 63.200 0.122 0.000 1.267 31 S HN 0.489 nan 8.310 nan 0.000 0.591 32 Y N 2.277 122.528 120.300 -0.083 0.000 3.301 32 Y HA 0.301 4.851 4.550 0.000 0.000 0.363 32 Y C 0.072 175.865 175.900 -0.179 0.000 1.006 32 Y CA 0.142 58.218 58.100 -0.039 0.000 2.097 32 Y CB -0.658 37.920 38.460 0.197 0.000 2.326 32 Y HN 0.298 nan 8.280 nan 0.000 0.399 33 L N 1.997 123.051 121.223 -0.281 0.000 2.282 33 L HA 0.404 4.744 4.340 0.000 0.000 0.288 33 L C -0.457 176.201 176.870 -0.353 0.000 1.033 33 L CA -0.288 54.290 54.840 -0.436 0.000 0.807 33 L CB 0.688 42.264 42.059 -0.804 0.000 1.209 33 L HN 0.173 nan 8.230 nan 0.000 0.423 34 N N 4.039 122.511 118.700 -0.381 0.000 2.399 34 N HA 0.322 5.062 4.740 0.000 0.000 0.295 34 N C -1.605 173.624 175.510 -0.469 0.000 1.048 34 N CA -0.260 52.585 53.050 -0.342 0.000 0.886 34 N CB 1.465 39.801 38.487 -0.252 0.000 1.185 34 N HN 0.528 nan 8.380 nan 0.000 0.487 35 W N 1.514 122.687 121.300 -0.211 0.000 2.529 35 W HA 0.388 5.048 4.660 0.000 0.000 0.321 35 W C -0.704 175.693 176.519 -0.204 0.000 1.047 35 W CA -0.596 56.702 57.345 -0.080 0.000 1.216 35 W CB 1.116 30.563 29.460 -0.021 0.000 1.357 35 W HN 0.416 nan 8.180 nan 0.000 0.489 36 Y N 2.657 123.227 120.300 0.450 0.000 2.445 36 Y HA 0.130 4.680 4.550 0.000 0.000 0.332 36 Y C 0.063 176.140 175.900 0.294 0.000 1.037 36 Y CA -1.031 57.241 58.100 0.286 0.000 1.296 36 Y CB 1.318 39.952 38.460 0.291 0.000 1.099 36 Y HN 0.309 nan 8.280 nan 0.000 0.496 37 Q N 3.910 123.891 119.800 0.302 0.000 2.288 37 Q HA 0.204 4.544 4.340 0.000 0.000 0.258 37 Q C -0.865 175.128 176.000 -0.013 0.000 0.957 37 Q CA -0.256 55.586 55.803 0.065 0.000 0.919 37 Q CB 1.062 29.791 28.738 -0.016 0.000 1.185 37 Q HN 0.529 nan 8.270 nan 0.000 0.408 38 Q N 4.194 123.944 119.800 -0.083 0.000 2.347 38 Q HA 0.251 4.591 4.340 0.000 0.000 0.265 38 Q C -1.302 174.642 176.000 -0.095 0.000 1.024 38 Q CA -0.428 55.335 55.803 -0.066 0.000 0.731 38 Q CB 1.375 30.080 28.738 -0.055 0.000 1.245 38 Q HN 0.651 nan 8.270 nan 0.000 0.472 39 K N 3.524 123.870 120.400 -0.090 0.000 2.237 39 K HA 0.360 4.680 4.320 0.000 0.000 0.270 39 K C -2.315 174.236 176.600 -0.082 0.000 1.015 39 K CA -1.471 54.768 56.287 -0.079 0.000 0.949 39 K CB 0.619 33.084 32.500 -0.059 0.000 0.976 39 K HN 0.352 nan 8.250 nan 0.000 0.472 40 P HA 0.130 nan 4.420 nan 0.000 0.282 40 P C 0.410 177.656 177.300 -0.090 0.000 1.249 40 P CA -0.082 62.963 63.100 -0.092 0.000 0.806 40 P CB 1.071 32.703 31.700 -0.112 0.000 0.984 41 G N 0.508 109.263 108.800 -0.074 0.000 2.212 41 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 41 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 41 G C 0.743 175.604 174.900 -0.065 0.000 0.978 41 G CA 0.410 45.470 45.100 -0.067 0.000 0.632 41 G HN 0.514 nan 8.290 nan 0.000 0.537 42 K N 0.070 120.428 120.400 -0.069 0.000 4.253 42 K HA 0.889 5.209 4.320 0.000 0.000 0.209 42 K C 0.615 177.167 176.600 -0.079 0.000 1.106 42 K CA 0.571 56.819 56.287 -0.066 0.000 1.876 42 K CB -0.030 32.434 32.500 -0.059 0.000 2.732 42 K HN 1.217 nan 8.250 nan 0.000 0.648 43 A N 0.977 123.748 122.820 -0.083 0.000 2.608 43 A HA 0.562 4.882 4.320 0.000 0.000 0.292 43 A C -2.866 174.663 177.584 -0.091 0.000 1.066 43 A CA -0.986 50.988 52.037 -0.104 0.000 0.676 43 A CB 1.277 20.223 19.000 -0.089 0.000 1.277 43 A HN 0.274 nan 8.150 nan 0.000 0.413 44 P HA 0.609 nan 4.420 nan 0.000 0.290 44 P C -1.093 176.255 177.300 0.081 0.000 1.275 44 P CA -0.340 62.735 63.100 -0.042 0.000 0.841 44 P CB 1.100 32.716 31.700 -0.140 0.000 1.042 45 K N 1.320 121.800 120.400 0.133 0.000 2.207 45 K HA 0.387 4.707 4.320 0.000 0.000 0.255 45 K C -0.626 176.043 176.600 0.116 0.000 0.941 45 K CA -1.066 55.292 56.287 0.119 0.000 0.825 45 K CB 1.050 33.556 32.500 0.010 0.000 1.119 45 K HN 0.271 nan 8.250 nan 0.000 0.430 46 L N 5.509 126.704 121.223 -0.046 0.000 2.617 46 L HA -0.016 4.324 4.340 0.000 0.000 0.282 46 L C 0.940 177.637 176.870 -0.288 0.000 1.174 46 L CA 0.716 55.308 54.840 -0.414 0.000 1.016 46 L CB -0.985 40.764 42.059 -0.518 0.000 1.337 46 L HN 0.786 nan 8.230 nan 0.000 0.460 47 L N 3.197 124.319 121.223 -0.169 0.000 1.899 47 L HA -0.128 4.212 4.340 0.000 0.000 0.223 47 L C 0.745 177.576 176.870 -0.065 0.000 1.088 47 L CA 1.400 56.163 54.840 -0.130 0.000 0.788 47 L CB 0.021 42.017 42.059 -0.105 0.000 0.889 47 L HN 0.378 nan 8.230 nan 0.000 0.431 48 I N -1.885 118.737 120.570 0.087 0.000 2.676 48 I HA 0.229 4.399 4.170 0.000 0.000 0.309 48 I C -0.713 175.629 176.117 0.375 0.000 0.990 48 I CA -0.255 61.212 61.300 0.278 0.000 1.168 48 I CB 1.609 39.769 38.000 0.266 0.000 1.343 48 I HN 0.124 nan 8.210 nan 0.000 0.482 49 Y N 2.625 122.899 120.300 -0.043 0.000 2.689 49 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 49 Y C 0.210 176.041 175.900 -0.115 0.000 1.208 49 Y CA -2.471 55.553 58.100 -0.126 0.000 1.055 49 Y CB 0.343 38.695 38.460 -0.180 0.000 1.304 49 Y HN 0.756 nan 8.280 nan 0.000 0.455 50 A N 0.177 122.836 122.820 -0.269 0.000 2.861 50 A HA 0.079 4.399 4.320 0.000 0.000 0.261 50 A C 1.821 179.283 177.584 -0.205 0.000 1.351 50 A CA 3.355 55.208 52.037 -0.307 0.000 0.904 50 A CB -2.229 16.523 19.000 -0.414 0.000 1.076 50 A HN 2.852 nan 8.150 nan 0.000 0.729 51 A N -3.798 118.926 122.820 -0.160 0.000 3.810 51 A HA -0.219 4.101 4.320 0.000 0.000 0.245 51 A C 2.413 180.036 177.584 0.066 0.000 0.706 51 A CA 3.204 55.174 52.037 -0.113 0.000 1.286 51 A CB -2.404 16.363 19.000 -0.388 0.000 1.169 51 A HN 2.616 nan 8.150 nan 0.000 0.691 52 S N -0.703 114.999 115.700 0.004 0.000 3.066 52 S HA 0.445 4.915 4.470 0.000 0.000 0.235 52 S C 1.162 175.770 174.600 0.012 0.000 0.995 52 S CA 1.285 59.501 58.200 0.027 0.000 0.835 52 S CB -0.868 62.342 63.200 0.016 0.000 0.814 52 S HN 2.332 nan 8.310 nan 0.000 0.594 53 S N 1.656 117.323 115.700 -0.054 0.000 2.580 53 S HA 0.460 4.930 4.470 0.000 0.000 0.266 53 S C -0.057 174.573 174.600 0.051 0.000 1.354 53 S CA -0.643 57.531 58.200 -0.044 0.000 1.008 53 S CB -0.217 62.909 63.200 -0.124 0.000 0.898 53 S HN 0.466 nan 8.310 nan 0.000 0.555 54 L N 1.443 122.736 121.223 0.117 0.000 2.387 54 L HA 0.439 4.779 4.340 0.000 0.000 0.266 54 L C 0.935 178.014 176.870 0.349 0.000 1.059 54 L CA -0.937 54.023 54.840 0.200 0.000 0.801 54 L CB 0.872 43.004 42.059 0.121 0.000 1.223 54 L HN 0.660 nan 8.230 nan 0.000 0.456 55 Q N 0.099 120.017 119.800 0.197 0.000 2.500 55 Q HA 0.193 4.533 4.340 0.000 0.000 0.215 55 Q C -0.583 175.457 176.000 0.066 0.000 1.062 55 Q CA 0.001 55.826 55.803 0.037 0.000 0.996 55 Q CB 0.990 29.632 28.738 -0.160 0.000 1.239 55 Q HN 0.540 nan 8.270 nan 0.000 0.578 56 S N -0.173 115.547 115.700 0.033 0.000 2.481 56 S HA 0.419 4.889 4.470 0.000 0.000 0.276 56 S C 0.753 175.360 174.600 0.012 0.000 1.247 56 S CA 0.448 58.667 58.200 0.031 0.000 1.053 56 S CB 0.419 63.634 63.200 0.026 0.000 0.925 56 S HN 0.757 nan 8.310 nan 0.000 0.491 57 G N 1.827 110.642 108.800 0.025 0.000 2.176 57 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 57 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 57 G C 0.109 175.028 174.900 0.032 0.000 0.986 57 G CA -0.010 45.104 45.100 0.024 0.000 0.643 57 G HN 1.144 nan 8.290 nan 0.000 0.522 58 V N 0.934 120.868 119.914 0.034 0.000 2.481 58 V HA 0.786 4.906 4.120 0.000 0.000 0.286 58 V C -0.817 175.360 176.094 0.138 0.000 1.042 58 V CA -1.579 60.754 62.300 0.056 0.000 0.928 58 V CB 0.947 32.751 31.823 -0.032 0.000 0.986 58 V HN 0.105 nan 8.190 nan 0.000 0.462 59 P HA -0.031 nan 4.420 nan 0.000 0.276 59 P C 0.788 178.200 177.300 0.186 0.000 1.300 59 P CA 1.004 64.238 63.100 0.224 0.000 0.909 59 P CB 0.231 32.118 31.700 0.310 0.000 1.036 60 S N -1.180 114.565 115.700 0.076 0.000 2.506 60 S HA -0.020 4.450 4.470 0.000 0.000 0.219 60 S C 1.510 176.087 174.600 -0.038 0.000 1.031 60 S CA -0.436 57.783 58.200 0.032 0.000 0.911 60 S CB -0.274 62.933 63.200 0.011 0.000 0.812 60 S HN 0.410 nan 8.310 nan 0.000 0.497 61 R N 1.348 121.757 120.500 -0.152 0.000 2.193 61 R HA 0.059 4.399 4.340 0.000 0.000 0.229 61 R C -0.398 175.706 176.300 -0.326 0.000 1.110 61 R CA 0.443 56.374 56.100 -0.283 0.000 0.988 61 R CB -1.250 28.797 30.300 -0.423 0.000 0.871 61 R HN 0.497 nan 8.270 nan 0.000 0.458 62 F N 2.588 122.486 119.950 -0.086 0.000 2.424 62 F HA 0.220 4.747 4.527 0.000 0.000 0.356 62 F C 0.380 176.114 175.800 -0.111 0.000 1.110 62 F CA -0.321 57.601 58.000 -0.131 0.000 1.161 62 F CB 1.266 40.207 39.000 -0.099 0.000 1.115 62 F HN 0.037 nan 8.300 nan 0.000 0.507 63 S N 1.691 117.403 115.700 0.020 0.000 2.603 63 S HA 0.686 5.156 4.470 0.000 0.000 0.274 63 S C -0.467 174.094 174.600 -0.065 0.000 1.168 63 S CA -1.023 57.173 58.200 -0.007 0.000 0.963 63 S CB 1.101 64.298 63.200 -0.005 0.000 1.078 63 S HN 0.848 nan 8.310 nan 0.000 0.477 64 G N 1.390 110.175 108.800 -0.026 0.000 2.507 64 G HA2 0.681 4.641 3.960 0.000 0.000 0.271 64 G HA3 0.681 4.641 3.960 0.000 0.000 0.271 64 G C -0.197 174.761 174.900 0.096 0.000 1.189 64 G CA -0.096 45.027 45.100 0.039 0.000 0.859 64 G HN 1.856 nan 8.290 nan 0.000 0.542 65 S N -1.340 114.466 115.700 0.177 0.000 2.627 65 S HA 0.850 5.320 4.470 0.000 0.000 0.268 65 S C -0.330 174.473 174.600 0.338 0.000 1.130 65 S CA 0.145 58.461 58.200 0.194 0.000 0.819 65 S CB 1.376 64.645 63.200 0.115 0.000 1.100 65 S HN 2.655 nan 8.310 nan 0.000 0.465 66 G N 0.106 109.112 108.800 0.343 0.000 2.406 66 G HA2 0.468 4.428 3.960 0.000 0.000 0.680 66 G HA3 0.468 4.428 3.960 0.000 0.000 0.680 66 G C -0.930 174.268 174.900 0.496 0.000 1.338 66 G CA -0.246 45.086 45.100 0.388 0.000 0.941 66 G HN 2.128 nan 8.290 nan 0.000 0.633 67 S N -0.184 115.552 115.700 0.060 0.000 2.668 67 S HA 0.891 5.361 4.470 0.000 0.000 0.277 67 S C 0.821 175.268 174.600 -0.256 0.000 1.170 67 S CA 0.640 58.919 58.200 0.132 0.000 0.994 67 S CB 1.416 64.675 63.200 0.100 0.000 1.051 67 S HN 2.933 nan 8.310 nan 0.000 0.484 68 G N 2.608 111.328 108.800 -0.133 0.000 5.064 68 G HA2 -0.293 3.667 3.960 0.000 0.000 0.277 68 G HA3 -0.293 3.667 3.960 0.000 0.000 0.277 68 G C 0.679 175.352 174.900 -0.379 0.000 1.580 68 G CA 0.612 45.595 45.100 -0.196 0.000 1.109 68 G HN 0.980 nan 8.290 nan 0.000 0.695 69 T N 0.099 114.309 114.554 -0.574 0.000 3.057 69 T HA 0.276 4.626 4.350 0.000 0.000 0.254 69 T C -0.136 174.311 174.700 -0.423 0.000 0.965 69 T CA 0.870 62.752 62.100 -0.363 0.000 0.978 69 T CB 0.307 69.055 68.868 -0.199 0.000 1.169 69 T HN 0.528 nan 8.240 nan 0.000 0.489 70 D N 0.335 120.418 120.400 -0.528 0.000 2.198 70 D HA 0.506 5.146 4.640 0.000 0.000 0.245 70 D C -0.986 174.943 176.300 -0.619 0.000 1.079 70 D CA -0.183 53.593 54.000 -0.372 0.000 0.854 70 D CB 0.640 41.320 40.800 -0.199 0.000 1.148 70 D HN 0.136 nan 8.370 nan 0.000 0.456 71 F N 0.215 120.201 119.950 0.060 0.000 2.824 71 F HA 0.530 5.057 4.527 0.000 0.000 0.330 71 F C 0.091 175.999 175.800 0.180 0.000 1.175 71 F CA -0.709 57.359 58.000 0.113 0.000 0.974 71 F CB 2.223 41.299 39.000 0.127 0.000 1.430 71 F HN 0.040 nan 8.300 nan 0.000 0.507 72 T N 1.796 116.644 114.554 0.490 0.000 3.435 72 T HA 0.407 4.757 4.350 0.000 0.000 0.344 72 T C -1.752 173.072 174.700 0.206 0.000 1.211 72 T CA -0.452 61.836 62.100 0.312 0.000 1.104 72 T CB 1.760 70.725 68.868 0.162 0.000 1.196 72 T HN 0.502 nan 8.240 nan 0.000 0.471 73 L N 2.674 123.859 121.223 -0.063 0.000 2.375 73 L HA 0.893 5.233 4.340 0.000 0.000 0.268 73 L C -0.451 176.232 176.870 -0.312 0.000 1.058 73 L CA 0.301 54.793 54.840 -0.581 0.000 0.803 73 L CB 1.642 42.799 42.059 -1.503 0.000 1.212 73 L HN 0.713 nan 8.230 nan 0.000 0.451 74 T N 4.803 119.181 114.554 -0.292 0.000 3.313 74 T HA 0.411 4.761 4.350 0.000 0.000 0.333 74 T C -0.657 173.915 174.700 -0.214 0.000 0.904 74 T CA -0.193 61.790 62.100 -0.196 0.000 1.079 74 T CB 0.051 68.847 68.868 -0.119 0.000 1.017 74 T HN 0.348 nan 8.240 nan 0.000 0.471 75 I N 1.859 122.270 120.570 -0.265 0.000 2.436 75 I HA 0.219 4.389 4.170 0.000 0.000 0.289 75 I C 1.542 177.501 176.117 -0.264 0.000 1.083 75 I CA 0.293 61.378 61.300 -0.358 0.000 1.372 75 I CB 1.093 38.842 38.000 -0.417 0.000 1.408 75 I HN 0.480 nan 8.210 nan 0.000 0.516 76 S N 2.207 117.755 115.700 -0.252 0.000 2.446 76 S HA 0.079 4.549 4.470 0.000 0.000 0.225 76 S C 0.802 175.304 174.600 -0.163 0.000 1.016 76 S CA 0.484 58.581 58.200 -0.172 0.000 0.943 76 S CB 0.125 63.243 63.200 -0.136 0.000 0.786 76 S HN 0.709 nan 8.310 nan 0.000 0.508 77 S N -0.324 115.251 115.700 -0.209 0.000 2.588 77 S HA 0.749 5.219 4.470 0.000 0.000 0.275 77 S C -1.657 172.817 174.600 -0.210 0.000 1.130 77 S CA -0.628 57.470 58.200 -0.170 0.000 0.855 77 S CB 1.256 64.378 63.200 -0.131 0.000 1.116 77 S HN 0.133 nan 8.310 nan 0.000 0.472 78 L N 2.478 123.617 121.223 -0.140 0.000 2.301 78 L HA 0.737 5.077 4.340 0.000 0.000 0.264 78 L C -1.236 175.598 176.870 -0.059 0.000 1.016 78 L CA -0.245 54.528 54.840 -0.112 0.000 0.821 78 L CB 1.996 44.005 42.059 -0.082 0.000 1.346 78 L HN 0.649 nan 8.230 nan 0.000 0.429 79 Q N 1.776 121.570 119.800 -0.011 0.000 2.353 79 Q HA 0.340 4.680 4.340 0.000 0.000 0.275 79 Q C -2.444 173.595 176.000 0.065 0.000 1.029 79 Q CA -1.695 54.123 55.803 0.024 0.000 0.848 79 Q CB 1.445 30.205 28.738 0.037 0.000 1.390 79 Q HN 0.258 nan 8.270 nan 0.000 0.401 80 P HA -0.161 nan 4.420 nan 0.000 0.225 80 P C 0.775 178.172 177.300 0.162 0.000 1.148 80 P CA 1.230 64.387 63.100 0.094 0.000 0.779 80 P CB 0.401 32.145 31.700 0.073 0.000 0.780 81 E N -1.352 118.934 120.200 0.143 0.000 2.419 81 E HA 0.012 4.362 4.350 0.000 0.000 0.190 81 E C 0.394 177.114 176.600 0.199 0.000 1.040 81 E CA 0.322 56.816 56.400 0.156 0.000 0.900 81 E CB -0.513 29.253 29.700 0.110 0.000 1.054 81 E HN 0.122 nan 8.360 nan 0.000 0.462 82 D N 0.410 120.953 120.400 0.238 0.000 2.338 82 D HA 0.054 4.694 4.640 0.000 0.000 0.208 82 D C 0.369 176.884 176.300 0.357 0.000 0.997 82 D CA -0.273 53.923 54.000 0.326 0.000 0.880 82 D CB -0.398 40.587 40.800 0.309 0.000 0.980 82 D HN 0.233 nan 8.370 nan 0.000 0.509 83 F N 1.354 121.383 119.950 0.131 0.000 1.982 83 F HA -0.225 4.302 4.527 0.000 0.000 0.182 83 F C 0.074 175.899 175.800 0.041 0.000 1.158 83 F CA -0.501 57.551 58.000 0.087 0.000 0.719 83 F CB -0.246 38.787 39.000 0.055 0.000 0.818 83 F HN -0.122 nan 8.300 nan 0.000 0.632 84 A N 1.854 124.848 122.820 0.290 0.000 2.498 84 A HA 0.572 4.892 4.320 0.000 0.000 0.298 84 A C -0.197 177.282 177.584 -0.175 0.000 1.075 84 A CA -0.628 51.388 52.037 -0.035 0.000 0.714 84 A CB 1.109 19.937 19.000 -0.288 0.000 1.299 84 A HN 0.164 nan 8.150 nan 0.000 0.407 85 T N 2.105 116.591 114.554 -0.113 0.000 2.799 85 T HA 0.367 4.717 4.350 0.000 0.000 0.296 85 T C -0.985 173.640 174.700 -0.123 0.000 0.947 85 T CA 1.139 63.236 62.100 -0.005 0.000 1.141 85 T CB -0.571 68.396 68.868 0.164 0.000 0.891 85 T HN 0.319 nan 8.240 nan 0.000 0.533 86 Y N 2.741 123.204 120.300 0.272 0.000 2.342 86 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 86 Y C -0.096 176.088 175.900 0.474 0.000 0.965 86 Y CA -1.021 57.300 58.100 0.367 0.000 1.159 86 Y CB 0.558 39.168 38.460 0.250 0.000 1.157 86 Y HN 0.554 nan 8.280 nan 0.000 0.486 87 Y N 1.912 122.513 120.300 0.502 0.000 2.568 87 Y HA 0.621 5.171 4.550 0.000 0.000 0.327 87 Y C 0.564 176.692 175.900 0.380 0.000 1.163 87 Y CA -1.652 56.708 58.100 0.433 0.000 1.219 87 Y CB 1.266 39.964 38.460 0.397 0.000 1.308 87 Y HN 0.738 nan 8.280 nan 0.000 0.503 88 c N 0.497 119.195 118.600 0.163 0.000 2.973 88 c HA 0.880 5.450 4.570 0.000 0.000 0.329 88 c C -1.077 172.851 174.090 -0.271 0.000 1.327 88 c CA -0.398 55.702 56.329 -0.381 0.000 1.632 88 c CB 1.966 43.691 42.510 -1.309 0.000 2.098 88 c HN 0.868 nan 8.230 nan 0.000 0.469 89 Q N 0.710 120.261 119.800 -0.416 0.000 2.527 89 Q HA 0.339 4.679 4.340 0.000 0.000 0.280 89 Q C -1.978 173.845 176.000 -0.295 0.000 0.977 89 Q CA -0.100 55.405 55.803 -0.498 0.000 0.837 89 Q CB 2.248 30.483 28.738 -0.838 0.000 1.454 89 Q HN 0.945 nan 8.270 nan 0.000 0.387 90 Q N 1.747 121.436 119.800 -0.185 0.000 2.425 90 Q HA 0.235 4.575 4.340 0.000 0.000 0.254 90 Q C -0.498 175.567 176.000 0.108 0.000 1.032 90 Q CA -0.052 55.748 55.803 -0.004 0.000 0.798 90 Q CB 1.553 30.323 28.738 0.053 0.000 1.210 90 Q HN 0.617 nan 8.270 nan 0.000 0.491 91 S N 2.998 118.792 115.700 0.156 0.000 2.641 91 S HA -0.091 4.379 4.470 0.000 0.000 0.239 91 S C 0.771 175.634 174.600 0.440 0.000 0.972 91 S CA 0.343 58.670 58.200 0.213 0.000 0.954 91 S CB -0.432 62.810 63.200 0.070 0.000 0.767 91 S HN 0.634 nan 8.310 nan 0.000 0.539 92 Y N 2.147 122.610 120.300 0.272 0.000 2.130 92 Y HA 0.108 4.658 4.550 0.000 0.000 0.287 92 Y C 1.301 177.201 175.900 0.000 0.000 1.124 92 Y CA 1.324 59.468 58.100 0.073 0.000 1.118 92 Y CB -0.175 38.285 38.460 0.001 0.000 0.994 92 Y HN 0.438 nan 8.280 nan 0.000 0.497 93 S N -0.928 114.856 115.700 0.141 0.000 2.632 93 S HA 0.624 5.094 4.470 0.000 0.000 0.289 93 S C -0.654 173.983 174.600 0.061 0.000 1.115 93 S CA -0.257 57.973 58.200 0.051 0.000 0.889 93 S CB 1.744 65.012 63.200 0.112 0.000 1.116 93 S HN 0.263 nan 8.310 nan 0.000 0.486 94 T N 0.364 114.940 114.554 0.037 0.000 2.855 94 T HA 0.690 5.040 4.350 0.000 0.000 0.281 94 T C -2.942 171.783 174.700 0.042 0.000 1.007 94 T CA -1.594 60.532 62.100 0.044 0.000 1.009 94 T CB 0.315 69.203 68.868 0.033 0.000 0.983 94 T HN 0.546 nan 8.240 nan 0.000 0.455 95 P HA 0.125 nan 4.420 nan 0.000 0.262 95 P C -0.267 177.077 177.300 0.074 0.000 1.182 95 P CA -0.279 62.861 63.100 0.066 0.000 0.761 95 P CB 0.194 31.939 31.700 0.074 0.000 0.795 96 N N 1.685 120.432 118.700 0.078 0.000 2.411 96 N HA 0.048 4.788 4.740 0.000 0.000 0.265 96 N C 0.452 175.994 175.510 0.052 0.000 1.266 96 N CA 0.441 53.523 53.050 0.053 0.000 0.889 96 N CB -0.083 38.438 38.487 0.057 0.000 1.069 96 N HN 0.471 nan 8.380 nan 0.000 0.476 97 T N -1.109 113.433 114.554 -0.020 0.000 2.945 97 T HA 0.702 5.052 4.350 0.000 0.000 0.286 97 T C -0.341 174.292 174.700 -0.113 0.000 1.025 97 T CA -0.697 61.432 62.100 0.050 0.000 1.039 97 T CB 0.775 69.684 68.868 0.068 0.000 1.068 97 T HN 0.177 nan 8.240 nan 0.000 0.497 98 F N 0.006 119.989 119.950 0.055 0.000 2.522 98 F HA 0.661 5.188 4.527 0.000 0.000 0.324 98 F C 1.243 177.131 175.800 0.147 0.000 1.077 98 F CA -0.508 57.558 58.000 0.110 0.000 0.944 98 F CB 1.738 40.796 39.000 0.098 0.000 1.175 98 F HN 1.028 nan 8.300 nan 0.000 0.468 99 G N 0.893 109.887 108.800 0.324 0.000 2.712 99 G HA2 0.138 4.098 3.960 0.000 0.000 0.258 99 G HA3 0.138 4.098 3.960 0.000 0.000 0.258 99 G C 0.475 175.427 174.900 0.087 0.000 1.241 99 G CA -0.463 44.723 45.100 0.143 0.000 0.923 99 G HN 0.654 nan 8.290 nan 0.000 0.548 100 Q N -0.149 119.641 119.800 -0.018 0.000 2.435 100 Q HA 0.166 4.506 4.340 0.000 0.000 0.207 100 Q C 1.201 177.010 176.000 -0.318 0.000 0.956 100 Q CA 0.755 56.512 55.803 -0.077 0.000 0.917 100 Q CB -0.587 28.136 28.738 -0.024 0.000 0.997 100 Q HN 1.547 nan 8.270 nan 0.000 0.497 101 G N 0.765 109.280 108.800 -0.476 0.000 2.755 101 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 101 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 101 G C -0.706 174.096 174.900 -0.163 0.000 1.427 101 G CA -0.179 44.537 45.100 -0.640 0.000 0.873 101 G HN 0.171 nan 8.290 nan 0.000 0.580 102 T N 2.455 117.011 114.554 0.003 0.000 3.064 102 T HA 0.453 4.803 4.350 0.000 0.000 0.367 102 T C 0.350 175.144 174.700 0.156 0.000 1.202 102 T CA -0.678 61.483 62.100 0.102 0.000 1.133 102 T CB 0.635 69.605 68.868 0.170 0.000 1.074 102 T HN 0.730 nan 8.240 nan 0.000 0.519 103 K N 1.534 121.996 120.400 0.104 0.000 2.295 103 K HA 0.582 4.902 4.320 0.000 0.000 0.270 103 K C -0.476 176.222 176.600 0.163 0.000 1.011 103 K CA -0.723 55.647 56.287 0.139 0.000 0.953 103 K CB 1.024 33.596 32.500 0.119 0.000 0.956 103 K HN 0.189 nan 8.250 nan 0.000 0.477 104 V N 2.343 122.379 119.914 0.204 0.000 2.638 104 V HA 0.129 4.249 4.120 0.000 0.000 0.306 104 V C -0.541 175.587 176.094 0.057 0.000 1.052 104 V CA -0.841 61.559 62.300 0.168 0.000 0.885 104 V CB 1.899 33.884 31.823 0.269 0.000 0.999 104 V HN 0.703 nan 8.190 nan 0.000 0.424 105 E N 3.297 123.450 120.200 -0.079 0.000 2.371 105 E HA 0.585 4.935 4.350 0.000 0.000 0.257 105 E C -0.533 175.783 176.600 -0.473 0.000 1.134 105 E CA -0.045 56.153 56.400 -0.337 0.000 0.919 105 E CB 0.831 30.426 29.700 -0.176 0.000 1.025 105 E HN 0.371 nan 8.360 nan 0.000 0.438 106 I N 0.000 120.128 120.570 -0.737 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 60.999 61.300 -0.501 0.000 1.566 106 I CB 0.000 37.674 38.000 -0.543 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494