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 3b94_1_A DATA FIRST_RESID 56 DATA SEQUENCE EPcMAKFGPL PSKWQMASSE PPcVNKVSDW KLEILQNGLY LIYGQVAXXX DATA SEQUENCE XXXXXXXFEV RLYKNKDMIQ TLTNKXXXQN VGGTYELHVG DTIDLIFNXX DATA SEQUENCE XXXLKNNTYW GIILLANPQF 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 56 E HA 0.000 nan 4.350 nan 0.000 0.291 56 E C 0.000 176.610 176.600 0.016 0.000 1.382 56 E CA 0.000 56.407 56.400 0.011 0.000 0.976 56 E CB 0.000 29.707 29.700 0.011 0.000 0.812 57 P HA 0.457 nan 4.420 nan 0.000 0.277 57 P C 0.397 177.721 177.300 0.040 0.000 1.276 57 P CA -0.444 62.672 63.100 0.026 0.000 0.788 57 P CB 0.883 32.601 31.700 0.030 0.000 1.114 58 c N 2.138 120.766 118.600 0.047 0.000 2.651 58 c HA 0.459 5.029 4.570 -0.001 0.000 0.410 58 c C 0.408 174.559 174.090 0.101 0.000 1.372 58 c CA -0.096 56.271 56.329 0.063 0.000 1.707 58 c CB -2.701 39.850 42.510 0.069 0.000 2.501 58 c HN 0.544 nan 8.230 nan 0.000 0.598 59 M N 5.863 125.515 119.600 0.087 0.000 2.413 59 M HA 0.741 5.221 4.480 -0.001 0.000 0.287 59 M C -0.999 175.350 176.300 0.081 0.000 1.186 59 M CA -0.484 54.888 55.300 0.120 0.000 0.927 59 M CB 1.675 34.365 32.600 0.150 0.000 1.715 59 M HN 0.590 nan 8.290 nan 0.000 0.478 60 A N 2.224 125.091 122.820 0.077 0.000 2.380 60 A HA 0.964 5.283 4.320 -0.001 0.000 0.315 60 A C -1.322 176.330 177.584 0.113 0.000 1.101 60 A CA -0.718 51.343 52.037 0.040 0.000 0.771 60 A CB 1.912 20.817 19.000 -0.158 0.000 1.287 60 A HN 0.926 nan 8.150 nan 0.000 0.436 61 K N 0.682 121.175 120.400 0.155 0.000 2.508 61 K HA 0.624 4.944 4.320 -0.001 0.000 0.260 61 K C -2.347 174.290 176.600 0.062 0.000 0.949 61 K CA -0.506 55.824 56.287 0.072 0.000 0.834 61 K CB 1.791 34.301 32.500 0.017 0.000 1.365 61 K HN 0.625 nan 8.250 nan 0.000 0.437 62 F N 2.661 122.276 119.950 -0.558 0.000 2.539 62 F HA 0.564 5.091 4.527 -0.000 0.000 0.328 62 F C -0.070 175.250 175.800 -0.800 0.000 1.148 62 F CA 0.805 58.126 58.000 -1.131 0.000 0.940 62 F CB 1.542 39.045 39.000 -2.495 0.000 1.194 62 F HN 0.859 nan 8.300 nan 0.000 0.438 63 G N 5.551 113.605 108.800 -1.244 0.000 2.631 63 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.504 63 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.504 63 G C -3.265 171.453 174.900 -0.304 0.000 1.306 63 G CA -0.810 43.833 45.100 -0.761 0.000 0.897 63 G HN 0.541 nan 8.290 nan 0.000 0.520 64 P HA 0.457 nan 4.420 nan 0.000 0.274 64 P C 0.951 178.147 177.300 -0.173 0.000 1.246 64 P CA -0.479 62.606 63.100 -0.024 0.000 0.795 64 P CB 0.471 32.264 31.700 0.154 0.000 1.006 65 L N 1.712 122.851 121.223 -0.140 0.000 2.498 65 L HA -0.072 4.268 4.340 -0.001 0.000 0.293 65 L C -0.995 175.806 176.870 -0.114 0.000 1.271 65 L CA -0.711 54.035 54.840 -0.157 0.000 0.831 65 L CB -0.694 41.335 42.059 -0.051 0.000 1.091 65 L HN 0.374 nan 8.230 nan 0.000 0.535 66 P HA 0.064 nan 4.420 nan 0.000 0.257 66 P C -0.030 177.151 177.300 -0.198 0.000 1.325 66 P CA -0.044 62.973 63.100 -0.139 0.000 0.850 66 P CB 0.370 32.022 31.700 -0.080 0.000 1.324 67 S N 0.509 116.075 115.700 -0.224 0.000 2.563 67 S HA 0.023 4.493 4.470 -0.001 0.000 0.294 67 S C 0.935 175.228 174.600 -0.512 0.000 1.279 67 S CA 0.440 58.469 58.200 -0.285 0.000 1.069 67 S CB 0.458 63.504 63.200 -0.256 0.000 0.828 67 S HN 0.129 nan 8.310 nan 0.000 0.497 68 K N 2.093 122.214 120.400 -0.465 0.000 4.493 68 K HA 0.259 4.579 4.320 -0.001 0.000 0.206 68 K C -0.430 175.842 176.600 -0.546 0.000 1.105 68 K CA -0.500 55.352 56.287 -0.724 0.000 1.928 68 K CB 0.173 32.506 32.500 -0.277 0.000 2.779 68 K HN 0.553 nan 8.250 nan 0.000 0.614 69 W N 2.877 124.094 121.300 -0.138 0.000 2.416 69 W HA 0.183 4.842 4.660 -0.002 0.000 0.318 69 W C -0.570 175.882 176.519 -0.111 0.000 1.150 69 W CA -0.481 56.829 57.345 -0.058 0.000 1.392 69 W CB 0.849 30.322 29.460 0.022 0.000 1.311 69 W HN 0.248 nan 8.180 nan 0.000 0.436 70 Q N 3.076 122.979 119.800 0.173 0.000 2.274 70 Q HA 0.431 4.771 4.340 -0.001 0.000 0.256 70 Q C -0.190 175.854 176.000 0.074 0.000 0.927 70 Q CA -0.408 55.437 55.803 0.070 0.000 0.939 70 Q CB 1.439 30.175 28.738 -0.003 0.000 1.201 70 Q HN 0.349 nan 8.270 nan 0.000 0.426 71 M N 1.470 121.086 119.600 0.028 0.000 2.706 71 M HA 0.835 5.315 4.480 -0.001 0.000 0.304 71 M C -1.125 175.179 176.300 0.007 0.000 1.217 71 M CA -0.504 54.794 55.300 -0.002 0.000 0.922 71 M CB 2.246 34.823 32.600 -0.039 0.000 1.637 71 M HN 0.729 nan 8.290 nan 0.000 0.492 72 A N 0.003 122.828 122.820 0.009 0.000 2.577 72 A HA 0.568 4.888 4.320 -0.001 0.000 0.297 72 A C -0.156 177.438 177.584 0.017 0.000 1.060 72 A CA -0.364 51.682 52.037 0.015 0.000 0.697 72 A CB 0.869 19.883 19.000 0.025 0.000 1.281 72 A HN 0.903 nan 8.150 nan 0.000 0.402 73 S N 1.034 116.741 115.700 0.013 0.000 3.348 73 S HA -0.178 4.292 4.470 -0.001 0.000 0.366 73 S C 1.481 176.087 174.600 0.010 0.000 0.953 73 S CA 1.075 59.282 58.200 0.011 0.000 1.255 73 S CB -1.144 62.065 63.200 0.015 0.000 0.906 73 S HN 1.445 nan 8.310 nan 0.000 0.495 74 S N 0.600 116.301 115.700 0.001 0.000 2.440 74 S HA -0.097 4.372 4.470 -0.001 0.000 0.238 74 S C 0.537 175.133 174.600 -0.005 0.000 1.010 74 S CA 1.163 59.358 58.200 -0.008 0.000 0.972 74 S CB -0.048 63.143 63.200 -0.016 0.000 0.774 74 S HN 0.820 nan 8.310 nan 0.000 0.501 75 E N 1.901 122.101 120.200 -0.001 0.000 2.102 75 E HA 0.292 4.642 4.350 -0.001 0.000 0.263 75 E C -2.312 174.289 176.600 0.002 0.000 0.894 75 E CA -1.580 54.819 56.400 -0.001 0.000 0.746 75 E CB 0.922 30.621 29.700 -0.002 0.000 1.129 75 E HN 0.256 nan 8.360 nan 0.000 0.416 76 P HA 0.292 nan 4.420 nan 0.000 0.276 76 P C -2.684 174.619 177.300 0.005 0.000 1.244 76 P CA -1.645 61.457 63.100 0.003 0.000 0.801 76 P CB 0.258 31.961 31.700 0.006 0.000 1.006 77 P HA 0.021 nan 4.420 nan 0.000 0.269 77 P C 0.670 177.979 177.300 0.015 0.000 1.215 77 P CA -0.218 62.879 63.100 -0.006 0.000 0.780 77 P CB 0.332 32.018 31.700 -0.024 0.000 0.898 78 c N 0.388 119.004 118.600 0.027 0.000 3.364 78 c HA 0.497 5.066 4.570 -0.001 0.000 0.340 78 c C 0.435 174.542 174.090 0.028 0.000 1.336 78 c CA -0.133 56.246 56.329 0.083 0.000 1.778 78 c CB -0.680 41.937 42.510 0.179 0.000 2.398 78 c HN 0.436 nan 8.230 nan 0.000 0.667 79 V N -0.535 119.349 119.914 -0.050 0.000 3.049 79 V HA 0.681 4.801 4.120 -0.001 0.000 0.309 79 V C -1.671 174.302 176.094 -0.202 0.000 1.148 79 V CA -0.524 61.687 62.300 -0.149 0.000 0.990 79 V CB 1.788 33.482 31.823 -0.215 0.000 1.039 79 V HN 0.321 nan 8.190 nan 0.000 0.430 80 N N 2.077 120.625 118.700 -0.254 0.000 2.519 80 N HA 0.321 5.060 4.740 -0.001 0.000 0.286 80 N C -0.562 174.722 175.510 -0.378 0.000 1.079 80 N CA -0.516 52.385 53.050 -0.248 0.000 0.878 80 N CB 2.176 40.579 38.487 -0.140 0.000 1.375 80 N HN 1.077 nan 8.380 nan 0.000 0.514 81 K N 0.746 120.804 120.400 -0.569 0.000 2.518 81 K HA 0.113 4.433 4.320 -0.001 0.000 0.276 81 K C 0.714 177.180 176.600 -0.223 0.000 0.974 81 K CA -0.014 55.827 56.287 -0.742 0.000 0.986 81 K CB 0.608 32.629 32.500 -0.799 0.000 0.901 81 K HN 0.228 nan 8.250 nan 0.000 0.497 82 V N -2.218 117.684 119.914 -0.020 0.000 3.400 82 V HA 0.296 4.416 4.120 -0.001 0.000 0.281 82 V C -0.360 175.819 176.094 0.143 0.000 1.617 82 V CA 0.100 62.438 62.300 0.063 0.000 1.044 82 V CB 0.283 32.127 31.823 0.035 0.000 0.858 82 V HN 0.712 nan 8.190 nan 0.000 0.425 83 S N 0.243 116.094 115.700 0.251 0.000 2.611 83 S HA 0.367 4.836 4.470 -0.001 0.000 0.270 83 S C -1.875 172.749 174.600 0.040 0.000 1.131 83 S CA -0.734 57.564 58.200 0.164 0.000 0.826 83 S CB 1.358 64.638 63.200 0.133 0.000 1.095 83 S HN 0.367 nan 8.310 nan 0.000 0.461 84 D N 0.705 121.040 120.400 -0.108 0.000 2.752 84 D HA 0.018 4.657 4.640 -0.001 0.000 0.225 84 D C 0.021 176.028 176.300 -0.487 0.000 1.104 84 D CA 1.498 55.153 54.000 -0.574 0.000 0.832 84 D CB -0.308 40.555 40.800 0.106 0.000 1.161 84 D HN 0.648 nan 8.370 nan 0.000 0.505 85 W N -0.283 120.196 121.300 -1.370 0.000 3.160 85 W HA -0.270 4.389 4.660 -0.002 0.000 0.299 85 W C 0.642 177.314 176.519 0.255 0.000 1.141 85 W CA 0.377 57.502 57.345 -0.366 0.000 0.612 85 W CB -1.738 27.735 29.460 0.022 0.000 2.186 85 W HN 0.370 nan 8.180 nan 0.000 1.364 86 K N 1.197 121.865 120.400 0.446 0.000 2.535 86 K HA 0.704 5.024 4.320 -0.001 0.000 0.251 86 K C -0.655 176.213 176.600 0.448 0.000 0.942 86 K CA -0.856 55.722 56.287 0.486 0.000 0.798 86 K CB 1.417 34.078 32.500 0.268 0.000 1.267 86 K HN 0.167 nan 8.250 nan 0.000 0.434 87 L N -1.095 120.329 121.223 0.335 0.000 2.491 87 L HA 0.847 5.187 4.340 -0.001 0.000 0.254 87 L C -1.203 175.662 176.870 -0.007 0.000 1.048 87 L CA -0.722 54.122 54.840 0.007 0.000 0.855 87 L CB 1.757 43.569 42.059 -0.411 0.000 1.466 87 L HN 0.656 nan 8.230 nan 0.000 0.409 88 E N 1.683 121.824 120.200 -0.098 0.000 2.195 88 E HA 0.605 4.955 4.350 -0.001 0.000 0.271 88 E C -0.810 175.732 176.600 -0.097 0.000 0.923 88 E CA -0.908 55.453 56.400 -0.066 0.000 0.790 88 E CB 1.924 31.592 29.700 -0.053 0.000 1.155 88 E HN 0.529 nan 8.360 nan 0.000 0.402 89 I N 3.893 124.416 120.570 -0.078 0.000 2.329 89 I HA 0.087 4.256 4.170 -0.001 0.000 0.295 89 I C 1.249 177.355 176.117 -0.018 0.000 1.109 89 I CA -0.053 61.192 61.300 -0.091 0.000 1.297 89 I CB 0.073 38.004 38.000 -0.114 0.000 1.433 89 I HN 0.715 nan 8.210 nan 0.000 0.509 90 L N 4.270 125.485 121.223 -0.013 0.000 2.395 90 L HA 0.039 4.379 4.340 -0.001 0.000 0.218 90 L C 0.926 177.828 176.870 0.055 0.000 1.130 90 L CA 0.676 55.524 54.840 0.014 0.000 0.826 90 L CB -0.131 41.923 42.059 -0.007 0.000 0.941 90 L HN 0.660 nan 8.230 nan 0.000 0.451 91 Q N -0.081 119.781 119.800 0.103 0.000 2.315 91 Q HA 0.251 4.591 4.340 -0.001 0.000 0.273 91 Q C -1.009 175.103 176.000 0.187 0.000 1.053 91 Q CA -0.779 55.100 55.803 0.127 0.000 0.817 91 Q CB 1.939 30.741 28.738 0.107 0.000 1.326 91 Q HN 0.007 nan 8.270 nan 0.000 0.423 92 N N 1.367 120.143 118.700 0.127 0.000 2.454 92 N HA 0.444 5.184 4.740 -0.001 0.000 0.260 92 N C -0.272 175.251 175.510 0.022 0.000 1.218 92 N CA 1.207 54.312 53.050 0.091 0.000 0.904 92 N CB 1.327 39.873 38.487 0.098 0.000 1.065 92 N HN 0.792 nan 8.380 nan 0.000 0.462 93 G N 0.496 109.284 108.800 -0.021 0.000 2.341 93 G HA2 0.214 4.173 3.960 -0.001 0.000 0.299 93 G HA3 0.214 4.173 3.960 -0.001 0.000 0.299 93 G C -1.715 173.033 174.900 -0.254 0.000 1.274 93 G CA -0.731 44.231 45.100 -0.229 0.000 0.853 93 G HN 0.434 nan 8.290 nan 0.000 0.493 94 L N 0.676 121.702 121.223 -0.328 0.000 2.275 94 L HA 0.701 5.040 4.340 -0.001 0.000 0.288 94 L C -1.271 175.426 176.870 -0.289 0.000 1.046 94 L CA -0.660 54.074 54.840 -0.177 0.000 0.805 94 L CB 0.874 42.868 42.059 -0.109 0.000 1.193 94 L HN 0.631 nan 8.230 nan 0.000 0.426 95 Y N 4.068 124.422 120.300 0.090 0.000 2.477 95 Y HA 0.358 4.908 4.550 -0.000 0.000 0.347 95 Y C -0.409 175.598 175.900 0.179 0.000 0.981 95 Y CA -0.852 57.326 58.100 0.130 0.000 1.033 95 Y CB 2.318 40.864 38.460 0.143 0.000 1.245 95 Y HN 0.395 nan 8.280 nan 0.000 0.455 96 L N 5.057 126.496 121.223 0.360 0.000 2.272 96 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 96 L C -1.129 175.994 176.870 0.421 0.000 1.032 96 L CA -0.630 54.404 54.840 0.323 0.000 0.810 96 L CB 0.305 42.505 42.059 0.235 0.000 1.205 96 L HN 0.502 nan 8.230 nan 0.000 0.422 97 I N 6.100 126.920 120.570 0.417 0.000 2.525 97 I HA 0.479 4.649 4.170 -0.001 0.000 0.301 97 I C -0.836 175.536 176.117 0.424 0.000 0.992 97 I CA -0.750 60.786 61.300 0.394 0.000 1.162 97 I CB 1.613 39.778 38.000 0.276 0.000 1.332 97 I HN 0.740 nan 8.210 nan 0.000 0.458 98 Y N 3.178 123.676 120.300 0.329 0.000 2.689 98 Y HA 0.956 5.506 4.550 -0.000 0.000 0.333 98 Y C -0.293 175.826 175.900 0.366 0.000 1.190 98 Y CA -0.715 57.558 58.100 0.289 0.000 1.063 98 Y CB 1.540 40.158 38.460 0.264 0.000 1.294 98 Y HN 0.743 nan 8.280 nan 0.000 0.466 99 G N 0.555 109.606 108.800 0.418 0.000 2.344 99 G HA2 0.406 4.365 3.960 -0.001 0.000 0.282 99 G HA3 0.406 4.365 3.960 -0.001 0.000 0.282 99 G C -2.253 172.641 174.900 -0.008 0.000 1.281 99 G CA -0.778 44.467 45.100 0.242 0.000 0.877 99 G HN 0.872 nan 8.290 nan 0.000 0.494 100 Q N -0.565 119.048 119.800 -0.311 0.000 2.296 100 Q HA 0.562 4.902 4.340 -0.001 0.000 0.254 100 Q C -1.565 174.328 176.000 -0.178 0.000 0.936 100 Q CA -0.530 55.106 55.803 -0.278 0.000 0.834 100 Q CB 2.295 30.730 28.738 -0.504 0.000 1.340 100 Q HN 0.624 nan 8.270 nan 0.000 0.428 101 V N 3.564 123.440 119.914 -0.064 0.000 2.348 101 V HA 0.722 4.842 4.120 -0.001 0.000 0.270 101 V C 0.330 176.429 176.094 0.007 0.000 1.037 101 V CA 0.000 62.296 62.300 -0.007 0.000 0.872 101 V CB 0.672 32.465 31.823 -0.050 0.000 1.002 101 V HN 0.899 nan 8.190 nan 0.000 0.464 114 E N 1.082 121.265 120.200 -0.029 0.000 2.392 114 E HA 0.719 5.069 4.350 -0.001 0.000 0.281 114 E C -2.654 173.882 176.600 -0.106 0.000 1.088 114 E CA -0.843 55.521 56.400 -0.060 0.000 0.850 114 E CB 2.046 31.711 29.700 -0.058 0.000 1.267 114 E HN 1.090 nan 8.360 nan 0.000 0.438 115 V N 0.910 120.722 119.914 -0.169 0.000 2.628 115 V HA 0.685 4.804 4.120 -0.001 0.000 0.306 115 V C -1.012 174.921 176.094 -0.269 0.000 1.045 115 V CA -0.517 61.599 62.300 -0.306 0.000 0.905 115 V CB 1.774 33.326 31.823 -0.451 0.000 0.997 115 V HN 0.675 nan 8.190 nan 0.000 0.436 116 R N 4.730 125.060 120.500 -0.282 0.000 2.744 116 R HA 0.617 4.957 4.340 -0.001 0.000 0.279 116 R C -1.387 174.695 176.300 -0.363 0.000 0.977 116 R CA -0.719 55.199 56.100 -0.304 0.000 0.906 116 R CB 2.214 32.371 30.300 -0.239 0.000 1.197 116 R HN 0.521 nan 8.270 nan 0.000 0.463 117 L N 3.343 124.278 121.223 -0.480 0.000 2.305 117 L HA 0.483 4.823 4.340 -0.001 0.000 0.284 117 L C -1.374 175.186 176.870 -0.517 0.000 1.013 117 L CA -0.699 53.881 54.840 -0.434 0.000 0.819 117 L CB 0.850 42.676 42.059 -0.388 0.000 1.227 117 L HN 0.666 nan 8.230 nan 0.000 0.417 118 Y N 3.842 123.987 120.300 -0.259 0.000 2.352 118 Y HA 0.288 4.839 4.550 0.002 0.000 0.339 118 Y C 0.182 175.950 175.900 -0.221 0.000 0.992 118 Y CA -0.483 57.501 58.100 -0.194 0.000 1.100 118 Y CB 1.695 40.078 38.460 -0.130 0.000 1.192 118 Y HN 0.412 nan 8.280 nan 0.000 0.458 119 K N 4.125 124.467 120.400 -0.096 0.000 2.267 119 K HA 0.178 4.497 4.320 -0.001 0.000 0.282 119 K C 0.220 176.829 176.600 0.016 0.000 1.078 119 K CA -0.032 56.199 56.287 -0.094 0.000 0.903 119 K CB 0.198 32.596 32.500 -0.169 0.000 1.111 119 K HN 0.989 nan 8.250 nan 0.000 0.475 120 N N 2.617 121.331 118.700 0.022 0.000 1.405 120 N HA -0.457 4.283 4.740 -0.001 0.000 0.142 120 N C 0.982 176.529 175.510 0.061 0.000 0.378 120 N CA 2.690 55.759 53.050 0.033 0.000 1.141 120 N CB -0.929 37.570 38.487 0.020 0.000 1.420 120 N HN 0.575 nan 8.380 nan 0.000 0.427 121 K N 0.300 120.736 120.400 0.060 0.000 2.444 121 K HA 0.174 4.493 4.320 -0.001 0.000 0.193 121 K C 0.047 176.751 176.600 0.172 0.000 1.024 121 K CA 1.300 57.626 56.287 0.065 0.000 1.077 121 K CB -0.281 32.237 32.500 0.031 0.000 0.833 121 K HN 0.583 nan 8.250 nan 0.000 0.517 122 D N -0.052 120.476 120.400 0.213 0.000 2.646 122 D HA 0.203 4.843 4.640 -0.001 0.000 0.245 122 D C -0.750 175.523 176.300 -0.043 0.000 1.099 122 D CA -0.519 53.560 54.000 0.132 0.000 0.849 122 D CB 1.557 42.376 40.800 0.033 0.000 1.448 122 D HN 0.034 nan 8.370 nan 0.000 0.489 123 M N 4.016 123.469 119.600 -0.245 0.000 2.455 123 M HA 0.116 4.596 4.480 -0.001 0.000 0.331 123 M C 1.138 177.217 176.300 -0.367 0.000 1.481 123 M CA -0.056 54.832 55.300 -0.687 0.000 1.362 123 M CB -0.157 32.147 32.600 -0.494 0.000 1.564 123 M HN 0.522 nan 8.290 nan 0.000 0.458 124 I N 0.978 121.336 120.570 -0.352 0.000 2.852 124 I HA 0.086 4.256 4.170 -0.001 0.000 0.264 124 I C 0.531 176.557 176.117 -0.152 0.000 1.179 124 I CA 0.316 61.502 61.300 -0.191 0.000 1.480 124 I CB 0.146 38.025 38.000 -0.202 0.000 1.111 124 I HN 0.615 nan 8.210 nan 0.000 0.441 125 Q N 0.522 120.176 119.800 -0.243 0.000 2.484 125 Q HA 0.496 4.835 4.340 -0.001 0.000 0.285 125 Q C -1.324 174.530 176.000 -0.244 0.000 1.097 125 Q CA -0.665 55.026 55.803 -0.187 0.000 0.802 125 Q CB 2.920 31.575 28.738 -0.139 0.000 1.444 125 Q HN 0.155 nan 8.270 nan 0.000 0.429 126 T N 0.635 115.084 114.554 -0.175 0.000 3.032 126 T HA 0.591 4.941 4.350 -0.001 0.000 0.312 126 T C -1.216 173.409 174.700 -0.125 0.000 1.078 126 T CA -0.230 61.772 62.100 -0.163 0.000 1.028 126 T CB 1.063 69.855 68.868 -0.128 0.000 1.091 126 T HN 0.512 nan 8.240 nan 0.000 0.457 127 L N 3.113 124.259 121.223 -0.129 0.000 2.784 127 L HA 0.590 4.929 4.340 -0.001 0.000 0.241 127 L C 1.074 177.898 176.870 -0.078 0.000 1.352 127 L CA -0.686 54.093 54.840 -0.102 0.000 0.911 127 L CB -0.604 41.384 42.059 -0.118 0.000 1.227 127 L HN 0.880 nan 8.230 nan 0.000 0.501 128 T N -2.236 112.280 114.554 -0.063 0.000 4.320 128 T HA 0.287 4.636 4.350 -0.001 0.000 0.221 128 T C 0.177 174.856 174.700 -0.034 0.000 0.896 128 T CA 0.188 62.259 62.100 -0.048 0.000 0.928 128 T CB -1.002 67.841 68.868 -0.042 0.000 1.369 128 T HN 0.740 nan 8.240 nan 0.000 0.836 129 N N -0.133 118.547 118.700 -0.033 0.000 2.249 129 N HA 0.556 5.295 4.740 -0.001 0.000 0.296 129 N C 0.012 175.511 175.510 -0.018 0.000 1.051 129 N CA -0.686 52.351 53.050 -0.022 0.000 0.815 129 N CB 1.073 39.549 38.487 -0.019 0.000 1.487 129 N HN 0.399 nan 8.380 nan 0.000 0.475 135 N N -0.199 118.507 118.700 0.010 0.000 2.444 135 N HA 0.512 5.252 4.740 -0.001 0.000 0.255 135 N C -1.161 174.364 175.510 0.024 0.000 1.255 135 N CA 0.144 53.214 53.050 0.032 0.000 0.933 135 N CB 1.062 39.584 38.487 0.057 0.000 1.143 135 N HN 0.401 nan 8.380 nan 0.000 0.453 136 V N 0.531 120.479 119.914 0.056 0.000 2.760 136 V HA 0.842 4.962 4.120 -0.001 0.000 0.309 136 V C 0.584 176.732 176.094 0.091 0.000 1.077 136 V CA -0.202 62.117 62.300 0.032 0.000 0.910 136 V CB 0.858 32.685 31.823 0.006 0.000 1.008 136 V HN 1.004 nan 8.190 nan 0.000 0.424 137 G N 2.357 111.202 108.800 0.074 0.000 2.512 137 G HA2 0.494 4.453 3.960 -0.001 0.000 0.210 137 G HA3 0.494 4.453 3.960 -0.001 0.000 0.210 137 G C 0.066 175.106 174.900 0.234 0.000 1.295 137 G CA -0.127 45.079 45.100 0.176 0.000 0.934 137 G HN 2.401 nan 8.290 nan 0.000 0.554 138 G N -3.094 105.883 108.800 0.295 0.000 2.333 138 G HA2 0.623 4.582 3.960 -0.001 0.000 0.288 138 G HA3 0.623 4.582 3.960 -0.001 0.000 0.288 138 G C -0.751 174.164 174.900 0.025 0.000 1.286 138 G CA 0.717 45.857 45.100 0.067 0.000 0.865 138 G HN 1.578 nan 8.290 nan 0.000 0.506 139 T N 0.775 115.163 114.554 -0.277 0.000 2.795 139 T HA 0.700 5.050 4.350 -0.001 0.000 0.282 139 T C -1.257 173.113 174.700 -0.550 0.000 0.980 139 T CA 0.254 62.235 62.100 -0.199 0.000 1.012 139 T CB 0.651 69.460 68.868 -0.100 0.000 0.936 139 T HN 0.394 nan 8.240 nan 0.000 0.457 140 Y N -0.460 119.895 120.300 0.092 0.000 2.581 140 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 140 Y C 0.376 176.330 175.900 0.090 0.000 1.036 140 Y CA -1.327 56.820 58.100 0.079 0.000 1.042 140 Y CB 1.024 39.528 38.460 0.074 0.000 1.289 140 Y HN 0.628 nan 8.280 nan 0.000 0.471 141 E N 2.700 123.031 120.200 0.218 0.000 2.200 141 E HA 0.757 5.106 4.350 -0.001 0.000 0.283 141 E C -1.382 175.233 176.600 0.024 0.000 1.015 141 E CA -0.441 56.005 56.400 0.077 0.000 0.819 141 E CB 0.714 30.439 29.700 0.042 0.000 1.081 141 E HN 0.644 nan 8.360 nan 0.000 0.397 142 L N 1.496 122.673 121.223 -0.077 0.000 2.403 142 L HA 0.774 5.113 4.340 -0.001 0.000 0.253 142 L C -0.651 176.029 176.870 -0.317 0.000 1.045 142 L CA -1.236 53.545 54.840 -0.098 0.000 0.845 142 L CB 2.599 44.718 42.059 0.100 0.000 1.447 142 L HN 0.769 nan 8.230 nan 0.000 0.411 143 H N -1.650 117.490 119.070 0.116 0.000 2.980 143 H HA 0.448 5.003 4.556 -0.001 0.000 0.367 143 H C -0.994 174.371 175.328 0.062 0.000 1.206 143 H CA -0.835 55.267 56.048 0.090 0.000 1.126 143 H CB 1.949 31.748 29.762 0.062 0.000 1.838 143 H HN 0.222 nan 8.280 nan 0.000 0.552 144 V N 1.649 121.679 119.914 0.193 0.000 2.681 144 V HA 0.105 4.224 4.120 -0.001 0.000 0.306 144 V C 1.515 177.659 176.094 0.083 0.000 1.077 144 V CA 1.741 64.106 62.300 0.107 0.000 1.224 144 V CB -0.152 31.721 31.823 0.084 0.000 0.879 144 V HN 1.213 nan 8.190 nan 0.000 0.494 145 G N 2.764 111.591 108.800 0.045 0.000 2.225 145 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 145 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 145 G C 0.007 174.922 174.900 0.025 0.000 0.988 145 G CA 0.137 45.254 45.100 0.028 0.000 0.625 145 G HN 0.747 nan 8.290 nan 0.000 0.527 146 D N 2.168 122.590 120.400 0.037 0.000 2.488 146 D HA 0.353 4.992 4.640 -0.001 0.000 0.238 146 D C 1.061 177.358 176.300 -0.005 0.000 1.138 146 D CA 1.563 55.575 54.000 0.021 0.000 0.873 146 D CB 0.884 41.697 40.800 0.021 0.000 1.183 146 D HN 0.523 nan 8.370 nan 0.000 0.458 147 T N -0.560 113.995 114.554 0.002 0.000 2.895 147 T HA 0.593 4.942 4.350 -0.001 0.000 0.283 147 T C 0.070 174.777 174.700 0.011 0.000 1.014 147 T CA -0.973 61.137 62.100 0.016 0.000 1.037 147 T CB 1.610 70.496 68.868 0.031 0.000 1.006 147 T HN 0.128 nan 8.240 nan 0.000 0.468 148 I N 1.944 122.546 120.570 0.054 0.000 2.433 148 I HA 0.546 4.716 4.170 -0.001 0.000 0.292 148 I C -0.678 175.477 176.117 0.063 0.000 1.001 148 I CA -0.531 60.759 61.300 -0.016 0.000 1.119 148 I CB 1.623 39.571 38.000 -0.088 0.000 1.289 148 I HN 0.872 nan 8.210 nan 0.000 0.438 149 D N 5.013 125.384 120.400 -0.049 0.000 2.879 149 D HA 0.525 5.165 4.640 -0.001 0.000 0.236 149 D C -1.575 174.688 176.300 -0.062 0.000 1.171 149 D CA -0.366 53.675 54.000 0.069 0.000 0.868 149 D CB 2.074 42.941 40.800 0.111 0.000 1.598 149 D HN 0.254 nan 8.370 nan 0.000 0.497 150 L N 4.362 125.600 121.223 0.026 0.000 2.324 150 L HA 0.755 5.094 4.340 -0.001 0.000 0.274 150 L C -0.640 176.177 176.870 -0.088 0.000 1.012 150 L CA -0.352 54.405 54.840 -0.139 0.000 0.859 150 L CB 0.553 42.568 42.059 -0.075 0.000 1.224 150 L HN 0.563 nan 8.230 nan 0.000 0.429 151 I N 2.136 122.618 120.570 -0.146 0.000 2.577 151 I HA 0.725 4.894 4.170 -0.001 0.000 0.305 151 I C -0.777 175.123 176.117 -0.361 0.000 0.986 151 I CA -0.394 60.863 61.300 -0.073 0.000 1.189 151 I CB 1.108 39.134 38.000 0.043 0.000 1.355 151 I HN 0.443 nan 8.210 nan 0.000 0.476 152 F N 2.073 121.930 119.950 -0.154 0.000 2.561 152 F HA 0.638 5.163 4.527 -0.002 0.000 0.321 152 F C 1.014 176.758 175.800 -0.092 0.000 1.065 152 F CA -0.336 57.575 58.000 -0.149 0.000 0.934 152 F CB 0.745 39.613 39.000 -0.221 0.000 1.215 152 F HN 0.966 nan 8.300 nan 0.000 0.471 160 K N -1.120 119.281 120.400 0.002 0.000 3.077 160 K HA 0.152 4.471 4.320 -0.001 0.000 0.269 160 K C 0.350 177.032 176.600 0.136 0.000 0.973 160 K CA 0.777 57.099 56.287 0.058 0.000 1.162 160 K CB -0.410 32.068 32.500 -0.037 0.000 1.079 160 K HN 0.830 nan 8.250 nan 0.000 0.456 161 N N 0.568 119.331 118.700 0.105 0.000 2.360 161 N HA -0.086 4.653 4.740 -0.001 0.000 0.211 161 N C 0.217 175.802 175.510 0.125 0.000 1.147 161 N CA -0.133 52.977 53.050 0.100 0.000 0.866 161 N CB 0.194 38.714 38.487 0.055 0.000 1.206 161 N HN 0.379 nan 8.380 nan 0.000 0.478 162 N N 1.255 120.024 118.700 0.114 0.000 2.802 162 N HA 0.068 4.808 4.740 -0.001 0.000 0.288 162 N C -1.120 174.456 175.510 0.109 0.000 1.268 162 N CA 0.263 53.383 53.050 0.117 0.000 1.035 162 N CB 0.282 38.817 38.487 0.081 0.000 1.353 162 N HN -0.051 nan 8.380 nan 0.000 0.522 163 T N 0.749 115.415 114.554 0.188 0.000 2.956 163 T HA 0.395 4.745 4.350 -0.001 0.000 0.312 163 T C -1.722 173.237 174.700 0.431 0.000 1.151 163 T CA -0.438 61.805 62.100 0.240 0.000 1.024 163 T CB 1.352 70.435 68.868 0.360 0.000 1.140 163 T HN 0.330 nan 8.240 nan 0.000 0.473 164 Y N -0.002 120.576 120.300 0.463 0.000 2.661 164 Y HA 0.648 5.197 4.550 -0.001 0.000 0.339 164 Y C -2.348 173.805 175.900 0.421 0.000 1.186 164 Y CA -1.662 56.617 58.100 0.299 0.000 1.137 164 Y CB 0.655 39.161 38.460 0.076 0.000 1.354 164 Y HN 0.864 nan 8.280 nan 0.000 0.469 165 W N 2.060 123.562 121.300 0.338 0.000 3.062 165 W HA 0.925 5.584 4.660 -0.002 0.000 0.336 165 W C -1.041 175.458 176.519 -0.035 0.000 1.224 165 W CA -1.142 56.283 57.345 0.133 0.000 1.159 165 W CB 1.511 31.053 29.460 0.137 0.000 1.454 165 W HN 1.158 nan 8.180 nan 0.000 0.569 166 G N 0.623 109.256 108.800 -0.279 0.000 2.815 166 G HA2 0.743 4.702 3.960 -0.001 0.000 0.305 166 G HA3 0.743 4.702 3.960 -0.001 0.000 0.305 166 G C -2.128 172.749 174.900 -0.039 0.000 1.277 166 G CA -0.954 43.982 45.100 -0.272 0.000 0.795 166 G HN 0.854 nan 8.290 nan 0.000 0.528 167 I N -0.566 120.129 120.570 0.209 0.000 2.842 167 I HA 0.699 4.868 4.170 -0.001 0.000 0.297 167 I C -1.979 174.376 176.117 0.396 0.000 1.380 167 I CA -1.002 60.518 61.300 0.368 0.000 1.018 167 I CB 2.155 40.344 38.000 0.316 0.000 1.311 167 I HN 0.667 nan 8.210 nan 0.000 0.439 168 I N 6.748 127.572 120.570 0.424 0.000 2.828 168 I HA 0.532 4.702 4.170 -0.001 0.000 0.302 168 I C -1.990 174.314 176.117 0.310 0.000 1.101 168 I CA -0.888 60.602 61.300 0.318 0.000 1.031 168 I CB 2.164 40.304 38.000 0.234 0.000 1.231 168 I HN 0.585 nan 8.210 nan 0.000 0.427 169 L N 7.227 128.551 121.223 0.169 0.000 2.298 169 L HA 0.485 4.825 4.340 -0.001 0.000 0.284 169 L C -0.541 176.269 176.870 -0.100 0.000 1.013 169 L CA -0.003 54.791 54.840 -0.077 0.000 0.824 169 L CB 1.380 43.382 42.059 -0.094 0.000 1.221 169 L HN 0.753 nan 8.230 nan 0.000 0.418 170 L N 4.724 125.860 121.223 -0.145 0.000 2.209 170 L HA 0.550 4.889 4.340 -0.001 0.000 0.207 170 L C 0.761 177.575 176.870 -0.093 0.000 1.094 170 L CA 0.686 55.479 54.840 -0.078 0.000 0.790 170 L CB -0.274 41.755 42.059 -0.050 0.000 0.932 170 L HN 0.860 nan 8.230 nan 0.000 0.447 171 A N -0.386 122.345 122.820 -0.148 0.000 2.586 171 A HA 0.368 4.687 4.320 -0.001 0.000 0.298 171 A C -1.544 175.957 177.584 -0.138 0.000 1.013 171 A CA -0.644 51.327 52.037 -0.110 0.000 0.707 171 A CB 0.480 19.436 19.000 -0.073 0.000 1.276 171 A HN -0.016 nan 8.150 nan 0.000 0.414 172 N N 2.360 121.005 118.700 -0.092 0.000 2.706 172 N HA 0.521 5.261 4.740 -0.001 0.000 0.240 172 N C -1.375 174.111 175.510 -0.040 0.000 1.039 172 N CA -1.281 51.724 53.050 -0.074 0.000 0.888 172 N CB 0.741 39.197 38.487 -0.053 0.000 1.128 172 N HN 0.641 nan 8.380 nan 0.000 0.512 173 P HA 0.054 nan 4.420 nan 0.000 0.339 173 P C -0.308 176.994 177.300 0.003 0.000 1.413 173 P CA 0.190 63.282 63.100 -0.014 0.000 0.833 173 P CB 0.414 32.108 31.700 -0.010 0.000 2.004 174 Q N -2.214 117.595 119.800 0.014 0.000 2.333 174 Q HA 0.493 4.832 4.340 -0.001 0.000 0.266 174 Q C 0.427 176.457 176.000 0.049 0.000 1.053 174 Q CA -0.895 54.926 55.803 0.031 0.000 0.890 174 Q CB 0.471 29.224 28.738 0.026 0.000 1.337 174 Q HN 0.475 nan 8.270 nan 0.000 0.474 175 F N 0.000 119.994 119.950 0.073 0.000 2.286 175 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 175 F CA 0.000 58.070 58.000 0.117 0.000 1.383 175 F CB 0.000 39.050 39.000 0.083 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574