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 2wbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVNRLPFFT NHFFDTYLLI SEDTPVGSSV TQLLARDMDN DPLVFGVSGE DATA SEQUENCE EASRFFAVEP DTGVVWLRQP LDRETKSEFT VEFSVSDHQG VITRKVNIQV DATA SEQUENCE GD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 Q N 1.390 121.188 119.800 -0.003 0.000 2.394 2 Q HA 0.681 5.018 4.340 -0.004 0.000 0.248 2 Q C -0.891 175.107 176.000 -0.003 0.000 0.992 2 Q CA -0.820 54.981 55.803 -0.003 0.000 0.888 2 Q CB 1.088 29.825 28.738 -0.003 0.000 1.257 2 Q HN 0.506 nan 8.270 nan 0.000 0.462 3 V N 2.336 122.247 119.914 -0.004 0.000 2.349 3 V HA 0.446 4.564 4.120 -0.004 0.000 0.284 3 V C -0.905 175.186 176.094 -0.006 0.000 1.014 3 V CA -0.635 61.663 62.300 -0.004 0.000 0.826 3 V CB 0.746 32.567 31.823 -0.004 0.000 1.009 3 V HN 0.897 nan 8.190 nan 0.000 0.431 4 N N 3.870 122.567 118.700 -0.006 0.000 2.431 4 N HA 0.542 5.279 4.740 -0.004 0.000 0.275 4 N C -1.147 174.358 175.510 -0.008 0.000 1.091 4 N CA -0.669 52.375 53.050 -0.010 0.000 0.922 4 N CB 2.267 40.747 38.487 -0.012 0.000 1.666 4 N HN 0.531 nan 8.380 nan 0.000 0.484 5 R N 1.858 122.354 120.500 -0.008 0.000 2.562 5 R HA 0.564 4.901 4.340 -0.004 0.000 0.298 5 R C -0.387 175.906 176.300 -0.011 0.000 0.961 5 R CA -0.783 55.319 56.100 0.003 0.000 0.881 5 R CB 1.532 31.847 30.300 0.025 0.000 1.159 5 R HN 0.426 nan 8.270 nan 0.000 0.450 6 L N 4.248 125.468 121.223 -0.006 0.000 2.452 6 L HA 0.329 4.666 4.340 -0.004 0.000 0.267 6 L C -1.663 175.187 176.870 -0.032 0.000 1.188 6 L CA -1.743 53.075 54.840 -0.038 0.000 0.821 6 L CB 0.409 42.447 42.059 -0.035 0.000 1.102 6 L HN 0.361 nan 8.230 nan 0.000 0.470 7 P HA 0.214 nan 4.420 nan 0.000 0.274 7 P C -1.239 175.961 177.300 -0.166 0.000 1.256 7 P CA -0.079 62.862 63.100 -0.265 0.000 0.795 7 P CB 0.689 32.149 31.700 -0.400 0.000 1.038 8 F N -2.461 117.340 119.950 -0.248 0.000 2.601 8 F HA 0.600 5.125 4.527 -0.003 0.000 0.309 8 F C -0.870 174.790 175.800 -0.233 0.000 1.089 8 F CA -1.608 56.248 58.000 -0.240 0.000 0.940 8 F CB 0.479 39.405 39.000 -0.123 0.000 1.273 8 F HN -0.010 nan 8.300 nan 0.000 0.450 9 F N 0.867 120.805 119.950 -0.020 0.000 2.459 9 F HA 0.405 4.929 4.527 -0.005 0.000 0.346 9 F C 1.558 177.380 175.800 0.036 0.000 1.128 9 F CA 0.316 58.252 58.000 -0.108 0.000 1.268 9 F CB 1.553 40.243 39.000 -0.516 0.000 1.161 9 F HN 0.767 nan 8.300 nan 0.000 0.583 10 T N -2.653 112.044 114.554 0.238 0.000 3.040 10 T HA 0.167 4.515 4.350 -0.004 0.000 0.266 10 T C 0.309 175.011 174.700 0.003 0.000 1.005 10 T CA -0.441 61.749 62.100 0.149 0.000 0.906 10 T CB -0.398 68.520 68.868 0.084 0.000 1.082 10 T HN 0.394 nan 8.240 nan 0.000 0.531 11 N N 2.566 121.245 118.700 -0.036 0.000 2.454 11 N HA 0.010 4.747 4.740 -0.004 0.000 0.260 11 N C 0.453 175.814 175.510 -0.247 0.000 1.218 11 N CA -0.034 52.800 53.050 -0.361 0.000 0.904 11 N CB 0.652 38.511 38.487 -1.047 0.000 1.065 11 N HN 0.273 nan 8.380 nan 0.000 0.462 12 H N 1.835 120.779 119.070 -0.209 0.000 2.491 12 H HA -0.096 4.456 4.556 -0.005 0.000 0.290 12 H C 1.728 176.977 175.328 -0.133 0.000 1.050 12 H CA 0.747 56.726 56.048 -0.116 0.000 1.309 12 H CB -0.197 29.527 29.762 -0.064 0.000 1.392 12 H HN 0.654 nan 8.280 nan 0.000 0.554 13 F N -1.009 118.921 119.950 -0.034 0.000 2.333 13 F HA -0.077 4.448 4.527 -0.002 0.000 0.300 13 F C 1.781 177.471 175.800 -0.183 0.000 1.083 13 F CA 0.305 58.186 58.000 -0.199 0.000 1.395 13 F CB -1.474 37.336 39.000 -0.318 0.000 1.056 13 F HN -0.125 nan 8.300 nan 0.000 0.529 14 F N 1.462 121.317 119.950 -0.158 0.000 2.333 14 F HA -0.118 4.407 4.527 -0.004 0.000 0.300 14 F C 1.677 177.498 175.800 0.034 0.000 1.083 14 F CA 1.419 59.404 58.000 -0.024 0.000 1.395 14 F CB -0.539 38.365 39.000 -0.159 0.000 1.056 14 F HN 0.066 nan 8.300 nan 0.000 0.529 15 D N -1.636 118.868 120.400 0.173 0.000 2.379 15 D HA 0.047 4.685 4.640 -0.004 0.000 0.208 15 D C 1.711 178.060 176.300 0.082 0.000 1.065 15 D CA 1.025 55.093 54.000 0.113 0.000 0.848 15 D CB 0.043 40.883 40.800 0.066 0.000 0.949 15 D HN 0.332 nan 8.370 nan 0.000 0.509 16 T N -2.044 112.547 114.554 0.061 0.000 2.638 16 T HA 0.363 4.710 4.350 -0.004 0.000 0.169 16 T C -0.170 174.616 174.700 0.143 0.000 0.790 16 T CA -0.283 61.836 62.100 0.033 0.000 1.151 16 T CB 0.613 69.352 68.868 -0.214 0.000 2.581 16 T HN 0.091 nan 8.240 nan 0.000 0.391 17 Y N -0.407 119.938 120.300 0.074 0.000 2.677 17 Y HA 0.787 5.334 4.550 -0.004 0.000 0.334 17 Y C -1.925 173.960 175.900 -0.025 0.000 1.196 17 Y CA -1.949 56.164 58.100 0.022 0.000 1.059 17 Y CB 0.861 39.322 38.460 0.001 0.000 1.315 17 Y HN 0.523 nan 8.280 nan 0.000 0.455 18 L N 2.983 124.202 121.223 -0.008 0.000 2.287 18 L HA 0.637 4.974 4.340 -0.004 0.000 0.287 18 L C -1.352 175.528 176.870 0.018 0.000 1.022 18 L CA -0.827 53.873 54.840 -0.233 0.000 0.814 18 L CB 1.151 42.823 42.059 -0.646 0.000 1.217 18 L HN 0.738 nan 8.230 nan 0.000 0.420 19 L N 6.846 128.114 121.223 0.075 0.000 2.292 19 L HA 0.604 4.941 4.340 -0.004 0.000 0.284 19 L C -0.851 176.032 176.870 0.022 0.000 1.065 19 L CA 0.175 55.085 54.840 0.117 0.000 0.806 19 L CB 0.803 42.980 42.059 0.197 0.000 1.175 19 L HN 0.545 nan 8.230 nan 0.000 0.431 20 I N 3.811 124.404 120.570 0.038 0.000 2.478 20 I HA 0.244 4.411 4.170 -0.004 0.000 0.287 20 I C -0.035 176.117 176.117 0.059 0.000 1.042 20 I CA -0.613 60.711 61.300 0.041 0.000 1.067 20 I CB 1.988 40.028 38.000 0.067 0.000 1.233 20 I HN 0.612 nan 8.210 nan 0.000 0.431 21 S N 4.184 119.912 115.700 0.048 0.000 2.549 21 S HA 0.001 4.469 4.470 -0.004 0.000 0.286 21 S C 1.374 176.008 174.600 0.058 0.000 1.314 21 S CA -0.152 58.076 58.200 0.047 0.000 1.062 21 S CB 0.572 63.794 63.200 0.037 0.000 0.865 21 S HN 0.807 nan 8.310 nan 0.000 0.498 22 E N 2.406 122.639 120.200 0.056 0.000 2.409 22 E HA -0.131 4.216 4.350 -0.004 0.000 0.198 22 E C 0.023 176.655 176.600 0.054 0.000 1.024 22 E CA 0.953 57.391 56.400 0.064 0.000 0.861 22 E CB -0.111 29.623 29.700 0.056 0.000 0.788 22 E HN 0.628 nan 8.360 nan 0.000 0.521 23 D N 1.403 121.829 120.400 0.043 0.000 2.325 23 D HA 0.022 4.659 4.640 -0.004 0.000 0.225 23 D C -0.302 176.021 176.300 0.038 0.000 1.096 23 D CA 0.273 54.295 54.000 0.036 0.000 0.844 23 D CB 0.355 41.172 40.800 0.028 0.000 0.925 23 D HN 0.035 nan 8.370 nan 0.000 0.513 24 T N 3.210 117.792 114.554 0.048 0.000 2.799 24 T HA 0.180 4.527 4.350 -0.004 0.000 0.296 24 T C -2.286 172.443 174.700 0.049 0.000 0.947 24 T CA -1.049 61.082 62.100 0.051 0.000 1.141 24 T CB 1.175 70.082 68.868 0.065 0.000 0.891 24 T HN -0.038 nan 8.240 nan 0.000 0.533 25 P HA 0.141 nan 4.420 nan 0.000 0.268 25 P C -0.239 177.084 177.300 0.037 0.000 1.205 25 P CA -0.496 62.624 63.100 0.034 0.000 0.771 25 P CB 0.381 32.099 31.700 0.029 0.000 0.858 26 V N 2.826 122.751 119.914 0.019 0.000 2.694 26 V HA 0.220 4.338 4.120 -0.004 0.000 0.306 26 V C 1.718 177.819 176.094 0.011 0.000 1.054 26 V CA 1.990 64.294 62.300 0.007 0.000 1.161 26 V CB -0.344 31.464 31.823 -0.024 0.000 0.916 26 V HN 1.047 nan 8.190 nan 0.000 0.490 27 G N 3.550 112.367 108.800 0.029 0.000 2.217 27 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.246 27 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.246 27 G C 0.347 175.329 174.900 0.138 0.000 0.990 27 G CA 0.135 45.246 45.100 0.018 0.000 0.627 27 G HN 1.287 nan 8.290 nan 0.000 0.522 28 S N 0.700 116.498 115.700 0.163 0.000 2.564 28 S HA 0.582 5.049 4.470 -0.004 0.000 0.278 28 S C 0.618 175.399 174.600 0.303 0.000 1.333 28 S CA 0.532 58.850 58.200 0.196 0.000 1.048 28 S CB 1.586 64.854 63.200 0.114 0.000 0.900 28 S HN 1.808 nan 8.310 nan 0.000 0.505 29 S N 1.446 117.307 115.700 0.268 0.000 2.531 29 S HA 0.277 4.745 4.470 -0.004 0.000 0.279 29 S C 0.996 175.584 174.600 -0.021 0.000 1.305 29 S CA -0.384 57.832 58.200 0.027 0.000 1.058 29 S CB 0.840 63.982 63.200 -0.097 0.000 0.899 29 S HN 1.447 nan 8.310 nan 0.000 0.493 30 V N -0.391 119.479 119.914 -0.074 0.000 3.621 30 V HA 0.412 4.529 4.120 -0.004 0.000 0.263 30 V C 0.689 176.667 176.094 -0.193 0.000 1.272 30 V CA 0.793 63.044 62.300 -0.081 0.000 1.080 30 V CB -0.469 31.349 31.823 -0.007 0.000 0.816 30 V HN 0.994 nan 8.190 nan 0.000 0.451 31 T N -0.549 113.847 114.554 -0.264 0.000 2.663 31 T HA 0.344 4.691 4.350 -0.004 0.000 0.305 31 T C -2.204 172.308 174.700 -0.313 0.000 1.660 31 T CA -0.358 61.573 62.100 -0.281 0.000 0.976 31 T CB 1.899 70.526 68.868 -0.403 0.000 1.705 31 T HN 0.549 nan 8.240 nan 0.000 0.494 32 Q N 2.157 121.806 119.800 -0.252 0.000 2.292 32 Q HA 0.582 4.919 4.340 -0.004 0.000 0.270 32 Q C -1.146 174.686 176.000 -0.281 0.000 1.024 32 Q CA -0.678 54.936 55.803 -0.315 0.000 0.768 32 Q CB 1.183 29.764 28.738 -0.262 0.000 1.250 32 Q HN 0.671 nan 8.270 nan 0.000 0.447 33 L N 4.514 125.479 121.223 -0.430 0.000 2.453 33 L HA 0.254 4.591 4.340 -0.004 0.000 0.272 33 L C -0.424 176.225 176.870 -0.369 0.000 1.182 33 L CA 0.166 54.795 54.840 -0.351 0.000 0.858 33 L CB 0.218 42.007 42.059 -0.450 0.000 1.120 33 L HN 0.541 nan 8.230 nan 0.000 0.474 34 L N 3.344 124.560 121.223 -0.012 0.000 2.386 34 L HA 0.853 5.190 4.340 -0.004 0.000 0.271 34 L C -0.288 176.728 176.870 0.244 0.000 0.993 34 L CA -0.363 54.511 54.840 0.058 0.000 0.819 34 L CB 1.914 43.958 42.059 -0.026 0.000 1.294 34 L HN 0.756 nan 8.230 nan 0.000 0.414 35 A N 2.619 125.550 122.820 0.185 0.000 2.594 35 A HA 0.909 5.227 4.320 -0.004 0.000 0.291 35 A C -1.495 175.933 177.584 -0.261 0.000 1.105 35 A CA -0.679 51.316 52.037 -0.069 0.000 0.694 35 A CB 2.259 21.137 19.000 -0.202 0.000 1.291 35 A HN 0.636 nan 8.150 nan 0.000 0.410 36 R N 0.976 121.101 120.500 -0.625 0.000 2.561 36 R HA 0.529 4.867 4.340 -0.004 0.000 0.297 36 R C -1.756 174.114 176.300 -0.717 0.000 0.969 36 R CA -0.287 55.416 56.100 -0.662 0.000 0.879 36 R CB 1.498 31.326 30.300 -0.788 0.000 1.178 36 R HN 0.735 nan 8.270 nan 0.000 0.445 37 D N 5.408 125.575 120.400 -0.388 0.000 2.381 37 D HA 0.145 4.783 4.640 -0.004 0.000 0.235 37 D C 0.564 176.778 176.300 -0.143 0.000 1.068 37 D CA -0.388 53.455 54.000 -0.261 0.000 0.832 37 D CB 1.173 41.848 40.800 -0.209 0.000 1.101 37 D HN 0.487 nan 8.370 nan 0.000 0.515 38 M N 1.973 121.538 119.600 -0.057 0.000 2.460 38 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 38 M C 0.639 176.931 176.300 -0.013 0.000 1.071 38 M CA 0.919 56.221 55.300 0.003 0.000 1.096 38 M CB -0.381 32.261 32.600 0.070 0.000 1.408 38 M HN 0.399 nan 8.290 nan 0.000 0.463 39 D N 0.252 120.634 120.400 -0.030 0.000 2.340 39 D HA 0.010 4.648 4.640 -0.004 0.000 0.220 39 D C 0.134 176.414 176.300 -0.035 0.000 1.039 39 D CA 0.066 54.050 54.000 -0.027 0.000 0.866 39 D CB -0.091 40.694 40.800 -0.026 0.000 0.913 39 D HN 0.291 nan 8.370 nan 0.000 0.523 40 N N 1.759 120.429 118.700 -0.051 0.000 2.741 40 N HA -0.131 4.606 4.740 -0.004 0.000 0.250 40 N C -0.737 174.742 175.510 -0.053 0.000 1.115 40 N CA 0.820 53.838 53.050 -0.053 0.000 0.724 40 N CB -1.263 37.204 38.487 -0.033 0.000 1.090 40 N HN 0.336 nan 8.380 nan 0.000 0.558 41 D N 1.185 121.547 120.400 -0.064 0.000 2.414 41 D HA 0.198 4.836 4.640 -0.004 0.000 0.242 41 D C -1.873 174.383 176.300 -0.072 0.000 1.129 41 D CA -0.694 53.273 54.000 -0.054 0.000 0.885 41 D CB 0.365 41.130 40.800 -0.059 0.000 1.198 41 D HN 0.084 nan 8.370 nan 0.000 0.437 42 P HA 0.087 nan 4.420 nan 0.000 0.265 42 P C -0.423 176.804 177.300 -0.121 0.000 1.193 42 P CA 0.190 63.270 63.100 -0.034 0.000 0.765 42 P CB 0.551 32.275 31.700 0.040 0.000 0.823 43 L N 2.655 123.762 121.223 -0.193 0.000 2.342 43 L HA 0.653 4.991 4.340 -0.004 0.000 0.271 43 L C 0.031 176.663 176.870 -0.397 0.000 1.008 43 L CA -1.246 53.354 54.840 -0.400 0.000 0.818 43 L CB 2.068 43.799 42.059 -0.546 0.000 1.296 43 L HN 0.152 nan 8.230 nan 0.000 0.427 44 V N -1.300 118.314 119.914 -0.499 0.000 2.604 44 V HA 0.600 4.717 4.120 -0.004 0.000 0.305 44 V C -0.831 175.037 176.094 -0.377 0.000 1.043 44 V CA -0.629 61.492 62.300 -0.299 0.000 0.888 44 V CB 1.609 33.363 31.823 -0.115 0.000 0.995 44 V HN 0.434 nan 8.190 nan 0.000 0.429 45 F N 2.430 122.384 119.950 0.006 0.000 2.470 45 F HA 0.977 5.501 4.527 -0.005 0.000 0.329 45 F C 0.974 176.846 175.800 0.120 0.000 1.072 45 F CA 0.329 58.369 58.000 0.067 0.000 0.989 45 F CB 2.312 41.352 39.000 0.066 0.000 1.193 45 F HN 1.014 nan 8.300 nan 0.000 0.481 46 G N 0.157 109.197 108.800 0.400 0.000 2.649 46 G HA2 0.548 4.505 3.960 -0.004 0.000 0.290 46 G HA3 0.548 4.505 3.960 -0.004 0.000 0.290 46 G C -2.340 172.822 174.900 0.437 0.000 1.426 46 G CA -0.785 44.516 45.100 0.336 0.000 0.794 46 G HN 0.641 nan 8.290 nan 0.000 0.483 47 V N -0.365 119.758 119.914 0.349 0.000 2.735 47 V HA 0.840 4.957 4.120 -0.004 0.000 0.310 47 V C -0.436 175.764 176.094 0.176 0.000 1.061 47 V CA -0.458 62.018 62.300 0.294 0.000 0.913 47 V CB 1.917 33.920 31.823 0.300 0.000 1.005 47 V HN 1.050 nan 8.190 nan 0.000 0.428 48 S N 3.969 119.733 115.700 0.108 0.000 2.503 48 S HA 0.949 5.417 4.470 -0.004 0.000 0.301 48 S C -0.326 174.311 174.600 0.062 0.000 1.087 48 S CA 0.386 58.639 58.200 0.090 0.000 1.042 48 S CB 1.263 64.517 63.200 0.090 0.000 1.043 48 S HN 2.462 nan 8.310 nan 0.000 0.489 49 G N 3.026 111.870 108.800 0.074 0.000 2.885 49 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.685 49 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.685 49 G C 0.002 174.958 174.900 0.094 0.000 1.216 49 G CA 0.038 45.183 45.100 0.075 0.000 0.790 49 G HN 0.746 nan 8.290 nan 0.000 0.631 50 E N 0.328 120.582 120.200 0.090 0.000 2.038 50 E HA -0.184 4.163 4.350 -0.004 0.000 0.195 50 E C 1.932 178.612 176.600 0.133 0.000 1.000 50 E CA 1.685 58.143 56.400 0.096 0.000 0.803 50 E CB -0.020 29.728 29.700 0.080 0.000 0.750 50 E HN 0.667 nan 8.360 nan 0.000 0.448 51 E N -0.201 120.099 120.200 0.167 0.000 2.047 51 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 51 E C 1.996 178.791 176.600 0.326 0.000 0.987 51 E CA 0.936 57.498 56.400 0.270 0.000 0.799 51 E CB -0.177 29.683 29.700 0.268 0.000 0.752 51 E HN 0.342 nan 8.360 nan 0.000 0.449 52 A N 0.642 123.606 122.820 0.239 0.000 1.883 52 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 52 A C 2.378 180.125 177.584 0.273 0.000 1.186 52 A CA 1.996 54.185 52.037 0.253 0.000 0.624 52 A CB -0.646 18.418 19.000 0.106 0.000 0.822 52 A HN 0.291 nan 8.150 nan 0.000 0.444 53 S N -0.751 115.064 115.700 0.191 0.000 2.423 53 S HA -0.099 4.369 4.470 -0.004 0.000 0.231 53 S C 1.979 176.643 174.600 0.106 0.000 1.014 53 S CA 1.040 59.338 58.200 0.163 0.000 0.965 53 S CB -0.262 63.014 63.200 0.127 0.000 0.785 53 S HN 0.565 nan 8.310 nan 0.000 0.495 54 R N -0.416 120.134 120.500 0.083 0.000 2.148 54 R HA 0.053 4.390 4.340 -0.004 0.000 0.223 54 R C 1.319 177.472 176.300 -0.246 0.000 1.088 54 R CA 1.071 57.132 56.100 -0.064 0.000 0.985 54 R CB -0.194 30.061 30.300 -0.074 0.000 0.880 54 R HN 0.402 nan 8.270 nan 0.000 0.451 55 F N -1.314 118.495 119.950 -0.235 0.000 2.582 55 F HA 0.183 4.708 4.527 -0.004 0.000 0.290 55 F C 0.158 175.443 175.800 -0.858 0.000 1.115 55 F CA 0.314 57.927 58.000 -0.645 0.000 1.445 55 F CB 0.532 38.893 39.000 -1.065 0.000 1.126 55 F HN -0.220 nan 8.300 nan 0.000 0.574 56 F N -0.213 119.811 119.950 0.123 0.000 2.561 56 F HA 0.651 5.176 4.527 -0.003 0.000 0.313 56 F C -0.096 175.807 175.800 0.172 0.000 1.126 56 F CA -1.700 56.380 58.000 0.133 0.000 0.918 56 F CB 1.071 40.144 39.000 0.122 0.000 1.199 56 F HN -0.273 nan 8.300 nan 0.000 0.444 57 A N 2.458 125.515 122.820 0.396 0.000 2.330 57 A HA 0.890 5.208 4.320 -0.004 0.000 0.327 57 A C -1.357 176.453 177.584 0.378 0.000 1.155 57 A CA -0.730 51.535 52.037 0.380 0.000 0.803 57 A CB 1.259 20.502 19.000 0.404 0.000 1.208 57 A HN 0.541 nan 8.150 nan 0.000 0.477 58 V N 2.158 122.255 119.914 0.305 0.000 2.495 58 V HA 0.330 4.447 4.120 -0.004 0.000 0.298 58 V C -0.029 176.187 176.094 0.203 0.000 1.031 58 V CA -0.767 61.630 62.300 0.161 0.000 0.871 58 V CB 1.722 33.668 31.823 0.205 0.000 0.988 58 V HN 0.932 nan 8.190 nan 0.000 0.432 59 E N 7.195 127.428 120.200 0.054 0.000 2.217 59 E HA 0.200 4.547 4.350 -0.004 0.000 0.279 59 E C -1.644 175.053 176.600 0.162 0.000 1.068 59 E CA -1.950 54.552 56.400 0.170 0.000 0.882 59 E CB 1.854 31.598 29.700 0.074 0.000 1.039 59 E HN 0.377 nan 8.360 nan 0.000 0.418 60 P HA -0.095 nan 4.420 nan 0.000 0.221 60 P C 0.301 177.764 177.300 0.271 0.000 1.150 60 P CA 0.948 64.187 63.100 0.231 0.000 0.800 60 P CB 0.633 32.438 31.700 0.175 0.000 0.787 61 D N -0.730 119.799 120.400 0.215 0.000 2.262 61 D HA -0.042 4.595 4.640 -0.004 0.000 0.212 61 D C 1.978 178.415 176.300 0.228 0.000 0.964 61 D CA 1.753 55.874 54.000 0.202 0.000 0.875 61 D CB -0.466 40.412 40.800 0.130 0.000 0.996 61 D HN 0.285 nan 8.370 nan 0.000 0.497 62 T N -2.788 111.837 114.554 0.119 0.000 3.051 62 T HA 0.284 4.631 4.350 -0.004 0.000 0.255 62 T C 1.759 176.311 174.700 -0.247 0.000 1.085 62 T CA 0.971 63.067 62.100 -0.007 0.000 1.109 62 T CB 0.533 69.382 68.868 -0.032 0.000 0.921 62 T HN 0.183 nan 8.240 nan 0.000 0.488 63 G N 1.081 109.672 108.800 -0.348 0.000 2.162 63 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.260 63 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.260 63 G C 0.151 174.693 174.900 -0.597 0.000 0.976 63 G CA 0.072 44.673 45.100 -0.831 0.000 0.655 63 G HN 0.734 nan 8.290 nan 0.000 0.533 64 V N 0.453 120.054 119.914 -0.521 0.000 2.763 64 V HA 0.365 4.482 4.120 -0.004 0.000 0.306 64 V C 0.917 176.484 176.094 -0.879 0.000 1.059 64 V CA 0.170 62.047 62.300 -0.704 0.000 1.138 64 V CB 1.624 32.972 31.823 -0.790 0.000 0.940 64 V HN 0.347 nan 8.190 nan 0.000 0.489 65 V N 4.449 123.904 119.914 -0.766 0.000 2.487 65 V HA 0.478 4.596 4.120 -0.004 0.000 0.298 65 V C -0.540 175.305 176.094 -0.415 0.000 1.028 65 V CA -0.761 61.248 62.300 -0.484 0.000 0.860 65 V CB 1.788 33.407 31.823 -0.340 0.000 0.991 65 V HN 0.810 nan 8.190 nan 0.000 0.427 66 W N 3.872 125.230 121.300 0.098 0.000 2.627 66 W HA 0.568 5.226 4.660 -0.003 0.000 0.339 66 W C -0.461 176.145 176.519 0.145 0.000 1.058 66 W CA -1.218 56.182 57.345 0.092 0.000 1.223 66 W CB 2.068 31.555 29.460 0.046 0.000 1.389 66 W HN 0.398 nan 8.180 nan 0.000 0.541 67 L N 3.309 124.727 121.223 0.326 0.000 2.360 67 L HA 0.203 4.541 4.340 -0.004 0.000 0.276 67 L C 1.213 178.104 176.870 0.036 0.000 1.121 67 L CA 0.490 55.403 54.840 0.120 0.000 0.845 67 L CB 0.513 42.627 42.059 0.092 0.000 1.143 67 L HN 0.410 nan 8.230 nan 0.000 0.452 68 R N 2.672 123.116 120.500 -0.093 0.000 2.265 68 R HA 0.225 4.563 4.340 -0.004 0.000 0.194 68 R C -0.211 175.978 176.300 -0.185 0.000 0.931 68 R CA 0.207 56.238 56.100 -0.115 0.000 1.032 68 R CB 0.360 30.581 30.300 -0.132 0.000 0.980 68 R HN 0.660 nan 8.270 nan 0.000 0.497 69 Q N 0.004 119.658 119.800 -0.244 0.000 2.416 69 Q HA 0.373 4.711 4.340 -0.004 0.000 0.281 69 Q C -2.789 173.158 176.000 -0.089 0.000 1.067 69 Q CA -2.425 53.223 55.803 -0.258 0.000 0.809 69 Q CB 2.649 31.018 28.738 -0.615 0.000 1.418 69 Q HN -0.161 nan 8.270 nan 0.000 0.411 70 P HA 0.045 nan 4.420 nan 0.000 0.268 70 P C -0.856 176.546 177.300 0.170 0.000 1.205 70 P CA 0.237 63.370 63.100 0.054 0.000 0.771 70 P CB 0.491 32.215 31.700 0.039 0.000 0.858 71 L N 2.473 123.790 121.223 0.156 0.000 2.399 71 L HA 0.511 4.849 4.340 -0.004 0.000 0.265 71 L C 0.371 177.328 176.870 0.145 0.000 1.089 71 L CA -0.012 54.946 54.840 0.197 0.000 0.802 71 L CB 0.704 42.860 42.059 0.162 0.000 1.180 71 L HN 0.348 nan 8.230 nan 0.000 0.454 72 D N -0.215 120.268 120.400 0.138 0.000 2.354 72 D HA 0.146 4.784 4.640 -0.004 0.000 0.230 72 D C 0.499 176.828 176.300 0.048 0.000 1.361 72 D CA -0.521 53.527 54.000 0.081 0.000 0.992 72 D CB 1.019 41.864 40.800 0.074 0.000 1.409 72 D HN 0.399 nan 8.370 nan 0.000 0.573 73 R N 2.242 122.763 120.500 0.035 0.000 2.154 73 R HA -0.231 4.107 4.340 -0.004 0.000 0.248 73 R C 1.372 177.663 176.300 -0.015 0.000 1.155 73 R CA 1.905 58.008 56.100 0.006 0.000 0.979 73 R CB 0.199 30.502 30.300 0.005 0.000 0.869 73 R HN 0.422 nan 8.270 nan 0.000 0.452 74 E N -0.659 119.540 120.200 -0.003 0.000 2.058 74 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 74 E C 1.813 178.402 176.600 -0.019 0.000 0.997 74 E CA 2.102 58.496 56.400 -0.009 0.000 0.801 74 E CB -0.320 29.381 29.700 0.001 0.000 0.746 74 E HN 0.301 nan 8.360 nan 0.000 0.450 75 T N -1.566 112.981 114.554 -0.011 0.000 2.851 75 T HA 0.006 4.353 4.350 -0.004 0.000 0.262 75 T C 0.213 174.869 174.700 -0.074 0.000 1.043 75 T CA 0.885 62.974 62.100 -0.019 0.000 1.140 75 T CB 0.023 68.903 68.868 0.020 0.000 0.872 75 T HN -0.012 nan 8.240 nan 0.000 0.446 76 K N 0.406 120.741 120.400 -0.108 0.000 2.619 76 K HA 0.324 4.642 4.320 -0.004 0.000 0.251 76 K C 0.457 176.924 176.600 -0.221 0.000 0.987 76 K CA -0.074 56.061 56.287 -0.255 0.000 0.844 76 K CB 1.230 33.438 32.500 -0.486 0.000 1.237 76 K HN 0.088 nan 8.250 nan 0.000 0.447 77 S N 2.233 117.820 115.700 -0.188 0.000 2.548 77 S HA 0.100 4.567 4.470 -0.004 0.000 0.215 77 S C 0.303 174.842 174.600 -0.102 0.000 0.976 77 S CA -0.026 58.111 58.200 -0.104 0.000 0.908 77 S CB 0.102 63.254 63.200 -0.082 0.000 0.781 77 S HN 0.642 nan 8.310 nan 0.000 0.519 78 E N -0.694 119.371 120.200 -0.225 0.000 2.372 78 E HA 0.570 4.917 4.350 -0.004 0.000 0.279 78 E C -2.001 174.379 176.600 -0.366 0.000 0.946 78 E CA -0.815 55.494 56.400 -0.152 0.000 0.769 78 E CB 1.427 31.056 29.700 -0.118 0.000 1.230 78 E HN 0.253 nan 8.360 nan 0.000 0.442 79 F N 0.470 120.377 119.950 -0.072 0.000 2.563 79 F HA 0.427 4.951 4.527 -0.005 0.000 0.316 79 F C -0.086 175.671 175.800 -0.071 0.000 1.076 79 F CA -0.654 57.300 58.000 -0.076 0.000 0.921 79 F CB 2.639 41.612 39.000 -0.045 0.000 1.209 79 F HN 0.181 nan 8.300 nan 0.000 0.462 80 T N 2.675 117.296 114.554 0.110 0.000 2.788 80 T HA 0.591 4.938 4.350 -0.004 0.000 0.296 80 T C -0.675 174.033 174.700 0.013 0.000 1.009 80 T CA -0.526 61.599 62.100 0.042 0.000 0.949 80 T CB 1.034 69.916 68.868 0.024 0.000 0.946 80 T HN 0.245 nan 8.240 nan 0.000 0.453 81 V N 3.432 123.287 119.914 -0.099 0.000 2.628 81 V HA 0.418 4.536 4.120 -0.004 0.000 0.306 81 V C -0.011 175.895 176.094 -0.314 0.000 1.045 81 V CA -0.994 61.148 62.300 -0.264 0.000 0.905 81 V CB 2.119 33.601 31.823 -0.568 0.000 0.997 81 V HN 0.809 nan 8.190 nan 0.000 0.436 82 E N 3.078 123.125 120.200 -0.256 0.000 2.134 82 E HA 0.482 4.830 4.350 -0.004 0.000 0.278 82 E C -1.540 174.963 176.600 -0.163 0.000 0.959 82 E CA -0.297 56.033 56.400 -0.117 0.000 0.783 82 E CB 1.418 31.126 29.700 0.014 0.000 1.095 82 E HN 0.438 nan 8.360 nan 0.000 0.399 83 F N 0.931 121.004 119.950 0.205 0.000 2.458 83 F HA 0.385 4.909 4.527 -0.005 0.000 0.330 83 F C 0.543 176.604 175.800 0.436 0.000 1.082 83 F CA -0.565 57.599 58.000 0.274 0.000 0.995 83 F CB 1.869 41.008 39.000 0.233 0.000 1.170 83 F HN 0.206 nan 8.300 nan 0.000 0.478 84 S N 0.984 117.104 115.700 0.700 0.000 2.568 84 S HA 0.767 5.234 4.470 -0.004 0.000 0.293 84 S C -1.414 173.401 174.600 0.358 0.000 1.089 84 S CA -0.783 57.713 58.200 0.492 0.000 0.945 84 S CB 2.398 65.747 63.200 0.248 0.000 1.077 84 S HN 0.467 nan 8.310 nan 0.000 0.485 85 V N 1.627 121.477 119.914 -0.106 0.000 2.760 85 V HA 0.863 4.980 4.120 -0.004 0.000 0.309 85 V C -0.913 174.938 176.094 -0.405 0.000 1.077 85 V CA -0.145 61.873 62.300 -0.470 0.000 0.910 85 V CB 2.075 33.315 31.823 -0.972 0.000 1.008 85 V HN 0.867 nan 8.190 nan 0.000 0.424 86 S N 2.968 118.406 115.700 -0.436 0.000 2.549 86 S HA 0.571 5.038 4.470 -0.004 0.000 0.280 86 S C -0.449 173.861 174.600 -0.483 0.000 1.109 86 S CA -0.042 57.934 58.200 -0.374 0.000 0.905 86 S CB 1.903 64.926 63.200 -0.295 0.000 1.081 86 S HN 1.013 nan 8.310 nan 0.000 0.477 87 D N 1.666 121.843 120.400 -0.372 0.000 2.424 87 D HA 0.206 4.843 4.640 -0.004 0.000 0.220 87 D C 0.539 176.699 176.300 -0.235 0.000 1.150 87 D CA -0.069 53.730 54.000 -0.334 0.000 0.831 87 D CB -0.452 40.236 40.800 -0.186 0.000 0.981 87 D HN 0.706 nan 8.370 nan 0.000 0.500 88 H N -0.979 118.042 119.070 -0.081 0.000 3.882 88 H HA -0.186 4.368 4.556 -0.004 0.000 0.165 88 H C 0.747 176.050 175.328 -0.041 0.000 0.896 88 H CA 1.673 57.689 56.048 -0.052 0.000 1.243 88 H CB -1.360 28.375 29.762 -0.044 0.000 0.958 88 H HN 0.369 nan 8.280 nan 0.000 0.400 89 Q N 0.608 120.423 119.800 0.026 0.000 2.324 89 Q HA 0.379 4.717 4.340 -0.004 0.000 0.207 89 Q C 1.369 177.361 176.000 -0.014 0.000 0.928 89 Q CA 0.916 56.724 55.803 0.008 0.000 0.890 89 Q CB 1.354 30.090 28.738 -0.002 0.000 1.001 89 Q HN 0.420 nan 8.270 nan 0.000 0.517 90 G N -0.614 108.159 108.800 -0.044 0.000 2.690 90 G HA2 0.570 4.527 3.960 -0.004 0.000 0.291 90 G HA3 0.570 4.527 3.960 -0.004 0.000 0.291 90 G C -1.692 173.158 174.900 -0.084 0.000 1.403 90 G CA -0.499 44.572 45.100 -0.049 0.000 0.864 90 G HN -0.066 nan 8.290 nan 0.000 0.480 91 V N 0.535 120.411 119.914 -0.064 0.000 2.656 91 V HA 0.525 4.642 4.120 -0.004 0.000 0.307 91 V C -0.904 175.158 176.094 -0.054 0.000 1.051 91 V CA -0.738 61.517 62.300 -0.076 0.000 0.893 91 V CB 1.670 33.473 31.823 -0.033 0.000 0.999 91 V HN 0.605 nan 8.190 nan 0.000 0.426 92 I N 3.147 123.667 120.570 -0.085 0.000 2.354 92 I HA 0.571 4.738 4.170 -0.004 0.000 0.292 92 I C 0.384 176.548 176.117 0.079 0.000 0.989 92 I CA 0.336 61.617 61.300 -0.032 0.000 1.188 92 I CB 1.922 39.859 38.000 -0.106 0.000 1.342 92 I HN 0.660 nan 8.210 nan 0.000 0.457 93 T N 6.760 121.393 114.554 0.133 0.000 2.812 93 T HA 0.613 4.961 4.350 -0.004 0.000 0.282 93 T C -0.172 174.649 174.700 0.203 0.000 0.990 93 T CA -0.787 61.440 62.100 0.211 0.000 0.960 93 T CB 1.225 70.178 68.868 0.142 0.000 0.948 93 T HN 0.361 nan 8.240 nan 0.000 0.438 94 R N 1.878 122.536 120.500 0.263 0.000 2.628 94 R HA 0.425 4.763 4.340 -0.004 0.000 0.288 94 R C -0.596 175.859 176.300 0.259 0.000 0.980 94 R CA -0.990 55.229 56.100 0.198 0.000 0.891 94 R CB 2.361 32.673 30.300 0.020 0.000 1.188 94 R HN 0.468 nan 8.270 nan 0.000 0.450 95 K N 1.562 122.082 120.400 0.200 0.000 2.298 95 K HA 0.337 4.655 4.320 -0.004 0.000 0.280 95 K C -0.555 176.179 176.600 0.223 0.000 1.032 95 K CA -0.321 56.059 56.287 0.156 0.000 0.958 95 K CB 1.329 33.889 32.500 0.101 0.000 0.978 95 K HN 0.149 nan 8.250 nan 0.000 0.472 96 V N 2.522 122.506 119.914 0.117 0.000 2.656 96 V HA 0.146 4.264 4.120 -0.004 0.000 0.307 96 V C -0.472 175.634 176.094 0.020 0.000 1.051 96 V CA -1.069 61.280 62.300 0.082 0.000 0.893 96 V CB 1.780 33.609 31.823 0.010 0.000 0.999 96 V HN 0.765 nan 8.190 nan 0.000 0.426 97 N N 3.773 122.509 118.700 0.061 0.000 2.408 97 N HA 0.437 5.174 4.740 -0.004 0.000 0.257 97 N C -0.787 174.750 175.510 0.045 0.000 1.064 97 N CA -0.335 52.751 53.050 0.059 0.000 0.952 97 N CB 0.527 39.069 38.487 0.091 0.000 1.093 97 N HN 0.639 nan 8.380 nan 0.000 0.490 98 I N 3.028 123.615 120.570 0.029 0.000 2.312 98 I HA 0.154 4.321 4.170 -0.004 0.000 0.290 98 I C -0.120 176.055 176.117 0.096 0.000 1.008 98 I CA -0.727 60.588 61.300 0.025 0.000 1.226 98 I CB 1.283 39.261 38.000 -0.037 0.000 1.371 98 I HN 0.394 nan 8.210 nan 0.000 0.468 99 Q N 5.710 125.552 119.800 0.070 0.000 2.274 99 Q HA 0.328 4.666 4.340 -0.004 0.000 0.256 99 Q C -0.613 175.425 176.000 0.063 0.000 0.927 99 Q CA -0.550 55.269 55.803 0.026 0.000 0.939 99 Q CB 2.501 31.194 28.738 -0.075 0.000 1.201 99 Q HN 0.393 nan 8.270 nan 0.000 0.426 100 V N 2.510 122.467 119.914 0.073 0.000 2.368 100 V HA 0.361 4.478 4.120 -0.004 0.000 0.266 100 V C 0.734 176.851 176.094 0.038 0.000 1.045 100 V CA -0.557 61.795 62.300 0.087 0.000 0.899 100 V CB 0.808 32.706 31.823 0.124 0.000 1.006 100 V HN 0.769 nan 8.190 nan 0.000 0.470 101 G N 2.868 111.691 108.800 0.038 0.000 2.377 101 G HA2 0.456 4.413 3.960 -0.004 0.000 0.299 101 G HA3 0.456 4.413 3.960 -0.004 0.000 0.299 101 G C -0.729 174.183 174.900 0.021 0.000 1.150 101 G CA -0.212 44.899 45.100 0.019 0.000 0.847 101 G HN 0.620 nan 8.290 nan 0.000 0.501 102 D N 0.000 120.406 120.400 0.010 0.000 6.856 102 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 102 D CA 0.000 54.007 54.000 0.011 0.000 0.868 102 D CB 0.000 40.803 40.800 0.004 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683