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 2xdg_1_B DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXLREDES AcLQAAEEMP DATA SEQUENCE QTTLGcPATW DGLLcWPTAG SGEWVTLPcP DFFSHFSSES GAVKRDcTIT DATA SEQUENCE GWSEPFPPYP VAcPVPLELL AE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.348 176.300 0.081 0.000 1.140 0 M CA 0.000 55.342 55.300 0.070 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 35 R N 0.751 121.247 120.500 -0.007 0.000 2.096 35 R HA -0.110 4.005 4.340 -0.375 0.000 0.235 35 R C 1.690 177.904 176.300 -0.143 0.000 1.127 35 R CA 1.963 58.015 56.100 -0.080 0.000 0.968 35 R CB -0.896 29.376 30.300 -0.046 0.000 0.861 35 R HN 0.337 nan 8.270 nan 0.000 0.440 36 E N 1.102 121.244 120.200 -0.097 0.000 2.046 36 E HA -0.091 4.034 4.350 -0.375 0.000 0.190 36 E C 1.700 178.207 176.600 -0.154 0.000 0.982 36 E CA 1.166 57.505 56.400 -0.102 0.000 0.800 36 E CB -0.248 29.422 29.700 -0.050 0.000 0.756 36 E HN 0.626 nan 8.360 nan 0.000 0.449 37 D N 1.026 121.343 120.400 -0.137 0.000 2.116 37 D HA -0.201 4.214 4.640 -0.375 0.000 0.193 37 D C 1.878 177.850 176.300 -0.546 0.000 0.998 37 D CA 1.072 54.976 54.000 -0.160 0.000 0.836 37 D CB -0.218 40.626 40.800 0.073 0.000 0.951 37 D HN 0.331 nan 8.370 nan 0.000 0.449 38 E N 0.598 120.209 120.200 -0.981 0.000 2.070 38 E HA -0.210 3.915 4.350 -0.375 0.000 0.197 38 E C 2.107 178.266 176.600 -0.734 0.000 1.004 38 E CA 1.876 57.365 56.400 -1.519 0.000 0.805 38 E CB 0.056 29.085 29.700 -1.120 0.000 0.744 38 E HN 0.248 nan 8.360 nan 0.000 0.451 39 S N 0.115 115.564 115.700 -0.418 0.000 2.383 39 S HA -0.063 4.182 4.470 -0.375 0.000 0.227 39 S C 2.152 176.643 174.600 -0.183 0.000 1.026 39 S CA 0.987 59.041 58.200 -0.244 0.000 0.981 39 S CB -0.169 62.935 63.200 -0.160 0.000 0.818 39 S HN 0.377 nan 8.310 nan 0.000 0.472 40 A N 0.927 123.641 122.820 -0.177 0.000 1.877 40 A HA -0.082 4.013 4.320 -0.375 0.000 0.216 40 A C 2.648 180.183 177.584 -0.082 0.000 1.186 40 A CA 1.448 53.424 52.037 -0.102 0.000 0.620 40 A CB -1.644 17.312 19.000 -0.074 0.000 0.822 40 A HN 0.743 nan 8.150 nan 0.000 0.443 41 c N -0.436 118.092 118.600 -0.120 0.000 2.442 41 c HA -0.040 4.305 4.570 -0.375 0.000 0.279 41 c C 2.631 176.722 174.090 0.003 0.000 1.237 41 c CA 1.251 57.576 56.329 -0.006 0.000 1.722 41 c CB -1.571 41.004 42.510 0.110 0.000 2.056 41 c HN 0.583 nan 8.230 nan 0.000 0.469 42 L N 0.329 121.504 121.223 -0.080 0.000 2.191 42 L HA -0.184 3.931 4.340 -0.375 0.000 0.212 42 L C 2.816 179.677 176.870 -0.016 0.000 1.103 42 L CA 1.578 56.399 54.840 -0.031 0.000 0.769 42 L CB -0.673 41.333 42.059 -0.089 0.000 0.908 42 L HN 0.534 nan 8.230 nan 0.000 0.438 43 Q N -0.564 119.213 119.800 -0.038 0.000 2.062 43 Q HA -0.100 4.015 4.340 -0.375 0.000 0.196 43 Q C 2.520 178.523 176.000 0.005 0.000 0.967 43 Q CA 1.252 57.044 55.803 -0.018 0.000 0.832 43 Q CB -0.207 28.513 28.738 -0.031 0.000 0.899 43 Q HN 0.526 nan 8.270 nan 0.000 0.442 44 A N 1.574 124.400 122.820 0.010 0.000 1.873 44 A HA -0.273 3.822 4.320 -0.375 0.000 0.218 44 A C 2.362 179.975 177.584 0.048 0.000 1.193 44 A CA 2.026 54.081 52.037 0.029 0.000 0.629 44 A CB -1.233 17.789 19.000 0.037 0.000 0.826 44 A HN 0.433 nan 8.150 nan 0.000 0.447 45 A N -0.481 122.378 122.820 0.066 0.000 1.971 45 A HA -0.294 3.801 4.320 -0.375 0.000 0.222 45 A C 1.886 179.511 177.584 0.067 0.000 1.182 45 A CA 2.136 54.225 52.037 0.087 0.000 0.649 45 A CB -0.691 18.376 19.000 0.112 0.000 0.818 45 A HN 0.710 nan 8.150 nan 0.000 0.458 46 E N -1.084 119.144 120.200 0.047 0.000 2.150 46 E HA -0.076 4.049 4.350 -0.375 0.000 0.193 46 E C 2.163 178.782 176.600 0.033 0.000 0.985 46 E CA 1.046 57.468 56.400 0.036 0.000 0.814 46 E CB -0.189 29.525 29.700 0.023 0.000 0.752 46 E HN 0.821 nan 8.360 nan 0.000 0.466 47 E N 0.822 121.041 120.200 0.032 0.000 2.478 47 E HA -0.038 4.087 4.350 -0.375 0.000 0.198 47 E C 0.815 177.436 176.600 0.034 0.000 1.046 47 E CA 0.512 56.929 56.400 0.029 0.000 0.870 47 E CB -0.535 29.180 29.700 0.025 0.000 0.818 47 E HN 0.168 nan 8.360 nan 0.000 0.527 48 M N 0.863 120.490 119.600 0.045 0.000 2.255 48 M HA 0.355 4.610 4.480 -0.375 0.000 0.336 48 M C -2.103 174.221 176.300 0.040 0.000 1.135 48 M CA -1.825 53.504 55.300 0.048 0.000 1.145 48 M CB 0.857 33.496 32.600 0.066 0.000 1.473 48 M HN -0.047 nan 8.290 nan 0.000 0.462 49 P HA 0.003 nan 4.420 nan 0.000 0.270 49 P C -0.062 177.256 177.300 0.029 0.000 1.223 49 P CA -0.177 62.939 63.100 0.027 0.000 0.785 49 P CB 0.329 32.041 31.700 0.021 0.000 0.923 50 Q N 0.055 119.870 119.800 0.025 0.000 2.224 50 Q HA -0.040 4.075 4.340 -0.375 0.000 0.203 50 Q C -0.333 175.680 176.000 0.022 0.000 0.970 50 Q CA 1.117 56.935 55.803 0.025 0.000 0.865 50 Q CB -0.352 28.398 28.738 0.021 0.000 0.922 50 Q HN 0.340 nan 8.270 nan 0.000 0.445 51 T N 2.116 116.680 114.554 0.016 0.000 2.842 51 T HA 0.361 4.486 4.350 -0.375 0.000 0.308 51 T C -0.511 174.193 174.700 0.008 0.000 1.041 51 T CA -0.372 61.734 62.100 0.010 0.000 0.964 51 T CB 1.339 70.210 68.868 0.006 0.000 0.972 51 T HN 0.361 nan 8.240 nan 0.000 0.460 52 T N -0.620 113.937 114.554 0.005 0.000 2.925 52 T HA 0.793 4.918 4.350 -0.375 0.000 0.285 52 T C 0.495 175.183 174.700 -0.020 0.000 1.021 52 T CA -0.933 61.166 62.100 -0.002 0.000 1.042 52 T CB 0.797 69.669 68.868 0.007 0.000 1.037 52 T HN 0.599 nan 8.240 nan 0.000 0.481 53 L N 1.263 122.469 121.223 -0.027 0.000 2.418 53 L HA 0.820 4.935 4.340 -0.375 0.000 0.265 53 L C 1.483 178.308 176.870 -0.075 0.000 1.143 53 L CA -0.092 54.722 54.840 -0.045 0.000 0.809 53 L CB -0.954 41.082 42.059 -0.039 0.000 1.124 53 L HN 2.006 nan 8.230 nan 0.000 0.456 54 G N 0.216 108.952 108.800 -0.105 0.000 2.528 54 G HA2 -0.148 3.587 3.960 -0.375 0.000 0.262 54 G HA3 -0.148 3.587 3.960 -0.375 0.000 0.262 54 G C 0.083 174.836 174.900 -0.245 0.000 1.200 54 G CA 0.158 45.151 45.100 -0.178 0.000 0.951 54 G HN 1.975 nan 8.290 nan 0.000 0.566 55 c N 2.610 120.964 118.600 -0.409 0.000 2.298 55 c HA 0.670 5.015 4.570 -0.375 0.000 0.323 55 c C -1.785 172.171 174.090 -0.223 0.000 1.284 55 c CA -0.870 55.086 56.329 -0.623 0.000 1.577 55 c CB 1.219 42.672 42.510 -1.761 0.000 2.249 55 c HN 0.648 nan 8.230 nan 0.000 0.497 56 P HA 0.267 nan 4.420 nan 0.000 0.274 56 P C -0.356 177.221 177.300 0.462 0.000 1.237 56 P CA 0.054 63.280 63.100 0.209 0.000 0.793 56 P CB 0.517 32.315 31.700 0.163 0.000 0.977 57 A N 1.462 124.500 122.820 0.363 0.000 2.498 57 A HA 0.447 4.542 4.320 -0.375 0.000 0.239 57 A C 0.349 178.141 177.584 0.346 0.000 1.068 57 A CA 0.808 53.077 52.037 0.386 0.000 0.766 57 A CB -0.566 18.590 19.000 0.260 0.000 1.003 57 A HN 0.513 nan 8.150 nan 0.000 0.497 58 T N 2.827 117.577 114.554 0.326 0.000 2.993 58 T HA 0.431 4.556 4.350 -0.375 0.000 0.312 58 T C -1.299 173.592 174.700 0.317 0.000 1.115 58 T CA -0.413 61.848 62.100 0.269 0.000 1.027 58 T CB 0.624 69.586 68.868 0.156 0.000 1.116 58 T HN 0.761 nan 8.240 nan 0.000 0.464 59 W N 5.793 127.167 121.300 0.124 0.000 2.351 59 W HA 0.366 4.807 4.660 -0.365 0.000 0.311 59 W C -0.346 176.250 176.519 0.128 0.000 1.168 59 W CA -0.478 56.930 57.345 0.105 0.000 1.200 59 W CB 1.262 30.757 29.460 0.058 0.000 1.221 59 W HN 0.883 nan 8.180 nan 0.000 0.519 60 D N 2.751 122.860 120.400 -0.486 0.000 2.501 60 D HA 0.225 4.639 4.640 -0.375 0.000 0.224 60 D C 1.289 177.358 176.300 -0.385 0.000 1.202 60 D CA 0.243 54.095 54.000 -0.246 0.000 0.829 60 D CB 0.229 41.043 40.800 0.023 0.000 1.023 60 D HN 0.706 nan 8.370 nan 0.000 0.499 61 G N 0.330 108.654 108.800 -0.794 0.000 2.308 61 G HA2 -0.276 3.459 3.960 -0.375 0.000 0.221 61 G HA3 -0.276 3.459 3.960 -0.375 0.000 0.221 61 G C 0.761 175.350 174.900 -0.519 0.000 1.032 61 G CA 0.317 45.202 45.100 -0.359 0.000 0.623 61 G HN 0.371 nan 8.290 nan 0.000 0.506 62 L N -0.597 120.051 121.223 -0.958 0.000 2.953 62 L HA 0.561 4.676 4.340 -0.375 0.000 0.258 62 L C 0.475 176.846 176.870 -0.832 0.000 1.100 62 L CA 0.234 54.661 54.840 -0.688 0.000 0.971 62 L CB 0.654 42.337 42.059 -0.627 0.000 1.474 62 L HN 0.124 nan 8.230 nan 0.000 0.540 63 L N -0.554 120.029 121.223 -1.067 0.000 2.445 63 L HA 0.366 4.481 4.340 -0.375 0.000 0.262 63 L C -1.167 175.303 176.870 -0.666 0.000 0.974 63 L CA -0.526 53.878 54.840 -0.726 0.000 0.822 63 L CB 3.130 44.770 42.059 -0.697 0.000 1.339 63 L HN -0.062 nan 8.230 nan 0.000 0.409 64 c N 2.586 121.033 118.600 -0.254 0.000 2.281 64 c HA 0.394 4.739 4.570 -0.375 0.000 0.336 64 c C -0.451 173.477 174.090 -0.270 0.000 1.217 64 c CA -0.664 55.667 56.329 0.004 0.000 1.730 64 c CB -0.859 41.779 42.510 0.214 0.000 2.338 64 c HN 0.654 nan 8.230 nan 0.000 0.521 65 W N 8.464 129.742 121.300 -0.036 0.000 2.335 65 W HA 0.351 4.803 4.660 -0.346 0.000 0.306 65 W C -1.708 174.854 176.519 0.072 0.000 1.216 65 W CA -2.202 55.071 57.345 -0.121 0.000 1.237 65 W CB 0.439 29.588 29.460 -0.518 0.000 1.243 65 W HN 0.576 nan 8.180 nan 0.000 0.493 66 P HA 0.092 nan 4.420 nan 0.000 0.274 66 P C -0.013 177.561 177.300 0.456 0.000 1.237 66 P CA -0.155 63.125 63.100 0.298 0.000 0.793 66 P CB 0.862 32.683 31.700 0.201 0.000 0.977 67 T N 0.749 115.500 114.554 0.328 0.000 2.939 67 T HA 0.373 4.498 4.350 -0.375 0.000 0.319 67 T C 0.351 175.170 174.700 0.198 0.000 1.082 67 T CA 0.618 62.881 62.100 0.271 0.000 1.133 67 T CB -0.077 68.879 68.868 0.147 0.000 1.019 67 T HN 0.665 nan 8.240 nan 0.000 0.548 68 A N 1.332 124.176 122.820 0.041 0.000 2.594 68 A HA 0.814 4.909 4.320 -0.375 0.000 0.291 68 A C 0.047 177.542 177.584 -0.149 0.000 1.105 68 A CA -0.511 51.500 52.037 -0.043 0.000 0.694 68 A CB 1.387 20.377 19.000 -0.016 0.000 1.291 68 A HN 1.025 nan 8.150 nan 0.000 0.410 69 G N 0.000 108.735 108.800 -0.109 0.000 2.451 69 G HA2 0.503 4.238 3.960 -0.375 0.000 0.303 69 G HA3 0.503 4.238 3.960 -0.375 0.000 0.303 69 G C 0.054 174.875 174.900 -0.131 0.000 1.166 69 G CA -0.147 44.887 45.100 -0.110 0.000 0.884 69 G HN 0.843 nan 8.290 nan 0.000 0.514 70 S N -0.654 114.976 115.700 -0.118 0.000 2.552 70 S HA 0.382 4.627 4.470 -0.375 0.000 0.289 70 S C 1.447 176.013 174.600 -0.056 0.000 1.304 70 S CA 1.156 59.296 58.200 -0.100 0.000 1.063 70 S CB 0.693 63.846 63.200 -0.077 0.000 0.848 70 S HN 1.966 nan 8.310 nan 0.000 0.499 71 G N 2.570 111.354 108.800 -0.027 0.000 2.148 71 G HA2 -0.207 3.528 3.960 -0.375 0.000 0.254 71 G HA3 -0.207 3.528 3.960 -0.375 0.000 0.254 71 G C -0.270 174.666 174.900 0.061 0.000 0.981 71 G CA 0.115 45.233 45.100 0.031 0.000 0.670 71 G HN 0.663 nan 8.290 nan 0.000 0.528 72 E N -1.044 119.171 120.200 0.025 0.000 2.221 72 E HA 0.612 4.737 4.350 -0.375 0.000 0.268 72 E C -0.051 176.644 176.600 0.158 0.000 0.933 72 E CA -0.918 55.476 56.400 -0.011 0.000 0.809 72 E CB 1.115 30.768 29.700 -0.078 0.000 1.190 72 E HN 0.481 nan 8.360 nan 0.000 0.406 73 W N 0.394 121.738 121.300 0.074 0.000 2.781 73 W HA 0.672 5.197 4.660 -0.225 0.000 0.345 73 W C -1.639 174.999 176.519 0.200 0.000 1.085 73 W CA -0.965 56.464 57.345 0.140 0.000 1.198 73 W CB 0.529 30.048 29.460 0.099 0.000 1.423 73 W HN 0.109 nan 8.180 nan 0.000 0.532 74 V N 2.699 122.920 119.914 0.511 0.000 2.487 74 V HA 0.508 4.403 4.120 -0.375 0.000 0.298 74 V C -0.466 175.937 176.094 0.516 0.000 1.028 74 V CA -0.700 61.862 62.300 0.438 0.000 0.860 74 V CB 1.641 33.805 31.823 0.568 0.000 0.991 74 V HN 0.664 nan 8.190 nan 0.000 0.427 75 T N 6.730 121.502 114.554 0.364 0.000 2.771 75 T HA 0.737 4.862 4.350 -0.375 0.000 0.281 75 T C -0.445 174.350 174.700 0.158 0.000 0.982 75 T CA -0.310 61.976 62.100 0.309 0.000 0.978 75 T CB 0.892 69.925 68.868 0.275 0.000 0.930 75 T HN 0.354 nan 8.240 nan 0.000 0.447 76 L N 4.693 125.962 121.223 0.077 0.000 2.341 76 L HA 0.599 4.714 4.340 -0.375 0.000 0.267 76 L C -2.244 174.581 176.870 -0.076 0.000 1.009 76 L CA -2.749 52.034 54.840 -0.095 0.000 0.819 76 L CB 2.342 44.166 42.059 -0.390 0.000 1.323 76 L HN 0.368 nan 8.230 nan 0.000 0.425 77 P HA 0.111 nan 4.420 nan 0.000 0.274 77 P C -0.510 176.694 177.300 -0.160 0.000 1.246 77 P CA -0.583 62.462 63.100 -0.091 0.000 0.795 77 P CB 0.691 32.357 31.700 -0.058 0.000 1.006 78 c N 2.110 120.577 118.600 -0.221 0.000 2.692 78 c HA 0.068 4.413 4.570 -0.375 0.000 0.409 78 c C -1.589 172.307 174.090 -0.323 0.000 1.284 78 c CA -0.222 55.897 56.329 -0.351 0.000 1.909 78 c CB -1.643 40.407 42.510 -0.767 0.000 2.713 78 c HN 0.558 nan 8.230 nan 0.000 0.649 79 P HA 0.016 nan 4.420 nan 0.000 0.270 79 P C 0.532 177.550 177.300 -0.469 0.000 1.221 79 P CA 0.322 63.194 63.100 -0.381 0.000 0.788 79 P CB 0.408 31.933 31.700 -0.291 0.000 0.904 80 D N 1.119 121.392 120.400 -0.212 0.000 2.309 80 D HA -0.198 4.217 4.640 -0.375 0.000 0.212 80 D C 1.423 177.686 176.300 -0.062 0.000 0.968 80 D CA 1.235 55.171 54.000 -0.107 0.000 0.882 80 D CB -0.992 39.799 40.800 -0.015 0.000 0.918 80 D HN 0.476 nan 8.370 nan 0.000 0.503 81 F N -0.586 119.432 119.950 0.114 0.000 2.408 81 F HA 0.053 4.354 4.527 -0.376 0.000 0.300 81 F C 1.812 177.647 175.800 0.057 0.000 1.090 81 F CA -0.134 57.929 58.000 0.105 0.000 1.427 81 F CB -1.065 37.976 39.000 0.068 0.000 1.070 81 F HN -0.130 nan 8.300 nan 0.000 0.549 82 F N 2.260 121.931 119.950 -0.464 0.000 2.407 82 F HA -0.050 4.257 4.527 -0.367 0.000 0.299 82 F C 2.527 178.275 175.800 -0.086 0.000 1.097 82 F CA 0.763 58.662 58.000 -0.169 0.000 1.422 82 F CB -0.731 38.101 39.000 -0.279 0.000 1.067 82 F HN 0.148 nan 8.300 nan 0.000 0.539 83 S N -1.579 114.019 115.700 -0.169 0.000 2.447 83 S HA -0.195 4.050 4.470 -0.375 0.000 0.233 83 S C 1.761 176.144 174.600 -0.363 0.000 1.006 83 S CA 1.107 59.145 58.200 -0.271 0.000 0.957 83 S CB -0.954 62.095 63.200 -0.251 0.000 0.773 83 S HN 0.523 nan 8.310 nan 0.000 0.507 84 H N -0.377 118.475 119.070 -0.364 0.000 2.547 84 H HA 0.164 4.494 4.556 -0.376 0.000 0.272 84 H C 0.267 175.379 175.328 -0.359 0.000 0.989 84 H CA 0.803 56.592 56.048 -0.430 0.000 1.214 84 H CB 0.013 29.401 29.762 -0.624 0.000 1.389 84 H HN 0.510 nan 8.280 nan 0.000 0.577 85 F N -0.651 119.256 119.950 -0.072 0.000 2.746 85 F HA 0.297 4.598 4.527 -0.377 0.000 0.320 85 F C 0.675 176.241 175.800 -0.389 0.000 1.097 85 F CA -0.412 57.485 58.000 -0.172 0.000 1.195 85 F CB 0.775 39.718 39.000 -0.096 0.000 1.056 85 F HN -0.161 nan 8.300 nan 0.000 0.562 86 S N -0.995 114.494 115.700 -0.352 0.000 2.565 86 S HA 0.353 4.598 4.470 -0.375 0.000 0.274 86 S C 0.557 174.990 174.600 -0.278 0.000 1.144 86 S CA 0.100 58.044 58.200 -0.426 0.000 0.849 86 S CB 0.712 63.312 63.200 -1.000 0.000 1.103 86 S HN 0.028 nan 8.310 nan 0.000 0.455 87 S N 1.793 117.404 115.700 -0.148 0.000 2.458 87 S HA 0.196 4.441 4.470 -0.375 0.000 0.223 87 S C 0.330 174.907 174.600 -0.039 0.000 1.019 87 S CA -0.033 58.116 58.200 -0.086 0.000 0.937 87 S CB -0.570 62.600 63.200 -0.049 0.000 0.788 87 S HN 0.791 nan 8.310 nan 0.000 0.511 88 E N 1.673 121.872 120.200 -0.002 0.000 2.390 88 E HA 0.314 4.439 4.350 -0.375 0.000 0.261 88 E C 0.122 176.838 176.600 0.192 0.000 1.076 88 E CA -0.110 56.348 56.400 0.097 0.000 0.905 88 E CB 0.582 30.380 29.700 0.162 0.000 0.984 88 E HN 0.142 nan 8.360 nan 0.000 0.427 89 S N 1.177 116.972 115.700 0.158 0.000 2.470 89 S HA 0.123 4.368 4.470 -0.375 0.000 0.225 89 S C 0.818 175.519 174.600 0.168 0.000 1.006 89 S CA 0.428 58.723 58.200 0.157 0.000 0.934 89 S CB -0.117 63.119 63.200 0.060 0.000 0.778 89 S HN 0.851 nan 8.310 nan 0.000 0.517 90 G N 0.771 109.665 108.800 0.158 0.000 2.787 90 G HA2 0.230 3.965 3.960 -0.375 0.000 0.685 90 G HA3 0.230 3.965 3.960 -0.375 0.000 0.685 90 G C -0.605 174.269 174.900 -0.043 0.000 1.437 90 G CA -0.664 44.420 45.100 -0.027 0.000 0.872 90 G HN 0.989 nan 8.290 nan 0.000 0.566 91 A N -0.209 122.574 122.820 -0.061 0.000 2.402 91 A HA 0.830 4.925 4.320 -0.375 0.000 0.291 91 A C -0.373 177.193 177.584 -0.031 0.000 1.051 91 A CA 0.041 52.069 52.037 -0.015 0.000 0.716 91 A CB 1.926 20.943 19.000 0.028 0.000 1.223 91 A HN 2.023 nan 8.150 nan 0.000 0.425 92 V N 2.474 122.403 119.914 0.024 0.000 2.680 92 V HA 0.709 4.604 4.120 -0.375 0.000 0.309 92 V C -0.043 176.235 176.094 0.308 0.000 1.052 92 V CA -0.676 61.678 62.300 0.090 0.000 0.908 92 V CB 1.937 33.825 31.823 0.108 0.000 1.001 92 V HN 0.983 nan 8.190 nan 0.000 0.431 93 K N 3.918 124.488 120.400 0.284 0.000 2.469 93 K HA 0.751 4.846 4.320 -0.375 0.000 0.254 93 K C -1.320 175.294 176.600 0.024 0.000 0.939 93 K CA -0.943 55.534 56.287 0.316 0.000 0.812 93 K CB 2.602 35.263 32.500 0.268 0.000 1.301 93 K HN 0.697 nan 8.250 nan 0.000 0.433 94 R N 2.128 122.595 120.500 -0.055 0.000 2.575 94 R HA 0.261 4.376 4.340 -0.375 0.000 0.293 94 R C -1.486 174.969 176.300 0.257 0.000 0.983 94 R CA -0.969 55.007 56.100 -0.207 0.000 0.887 94 R CB 1.679 31.425 30.300 -0.924 0.000 1.184 94 R HN 0.655 nan 8.270 nan 0.000 0.445 95 D N 1.454 121.985 120.400 0.218 0.000 2.264 95 D HA 0.070 4.485 4.640 -0.375 0.000 0.250 95 D C -0.420 176.018 176.300 0.231 0.000 1.113 95 D CA -0.237 53.913 54.000 0.250 0.000 0.871 95 D CB 1.454 42.308 40.800 0.090 0.000 1.167 95 D HN 0.360 nan 8.370 nan 0.000 0.447 96 c N 4.096 122.741 118.600 0.075 0.000 2.200 96 c HA 0.482 4.827 4.570 -0.375 0.000 0.328 96 c C 0.835 174.848 174.090 -0.128 0.000 1.148 96 c CA -0.331 55.848 56.329 -0.249 0.000 1.624 96 c CB -1.778 40.417 42.510 -0.524 0.000 2.167 96 c HN 0.692 nan 8.230 nan 0.000 0.484 97 T N 2.943 117.437 114.554 -0.100 0.000 2.910 97 T HA 0.372 4.497 4.350 -0.375 0.000 0.279 97 T C 1.323 175.969 174.700 -0.090 0.000 0.989 97 T CA -0.438 61.624 62.100 -0.064 0.000 0.968 97 T CB 0.879 69.726 68.868 -0.034 0.000 1.135 97 T HN 0.828 nan 8.240 nan 0.000 0.562 98 I N -1.221 119.313 120.570 -0.062 0.000 3.111 98 I HA 0.089 4.034 4.170 -0.375 0.000 0.272 98 I C 1.757 177.842 176.117 -0.052 0.000 1.268 98 I CA 1.030 62.294 61.300 -0.060 0.000 1.467 98 I CB -0.783 37.191 38.000 -0.043 0.000 1.087 98 I HN 0.783 nan 8.210 nan 0.000 0.467 99 T N -1.533 112.995 114.554 -0.043 0.000 3.086 99 T HA 0.588 4.713 4.350 -0.375 0.000 0.250 99 T C 0.825 175.508 174.700 -0.028 0.000 1.074 99 T CA 0.183 62.265 62.100 -0.030 0.000 0.988 99 T CB -0.093 68.764 68.868 -0.018 0.000 0.988 99 T HN 0.820 nan 8.240 nan 0.000 0.530 100 G N 0.146 108.911 108.800 -0.057 0.000 2.384 100 G HA2 0.022 3.757 3.960 -0.375 0.000 0.668 100 G HA3 0.022 3.757 3.960 -0.375 0.000 0.668 100 G C -1.157 173.732 174.900 -0.019 0.000 1.280 100 G CA -1.009 44.057 45.100 -0.055 0.000 0.992 100 G HN 0.374 nan 8.290 nan 0.000 0.512 101 W N 1.477 122.749 121.300 -0.048 0.000 2.193 101 W HA 0.446 4.856 4.660 -0.417 0.000 0.338 101 W C 1.532 177.987 176.519 -0.107 0.000 1.310 101 W CA 0.493 57.785 57.345 -0.088 0.000 1.243 101 W CB 0.942 30.325 29.460 -0.128 0.000 1.165 101 W HN 0.843 nan 8.180 nan 0.000 0.566 102 S N 2.179 117.989 115.700 0.183 0.000 2.614 102 S HA 0.179 4.424 4.470 -0.375 0.000 0.265 102 S C 0.133 174.697 174.600 -0.060 0.000 1.303 102 S CA -0.954 57.267 58.200 0.034 0.000 1.000 102 S CB 1.016 64.211 63.200 -0.009 0.000 0.935 102 S HN 0.429 nan 8.310 nan 0.000 0.551 103 E N 1.833 121.985 120.200 -0.080 0.000 2.442 103 E HA 0.219 4.344 4.350 -0.375 0.000 0.262 103 E C -2.230 174.252 176.600 -0.196 0.000 1.004 103 E CA -1.672 54.648 56.400 -0.134 0.000 0.928 103 E CB -0.218 29.442 29.700 -0.068 0.000 0.937 103 E HN 0.460 nan 8.360 nan 0.000 0.446 104 P HA -0.026 nan 4.420 nan 0.000 0.264 104 P C -0.773 176.427 177.300 -0.167 0.000 1.183 104 P CA 0.616 63.513 63.100 -0.339 0.000 0.763 104 P CB 0.141 31.592 31.700 -0.416 0.000 0.807 105 F N 5.580 125.383 119.950 -0.246 0.000 2.556 105 F HA 0.554 4.978 4.527 -0.171 0.000 0.314 105 F C -2.558 173.156 175.800 -0.143 0.000 1.106 105 F CA -2.744 55.147 58.000 -0.182 0.000 0.911 105 F CB 1.888 40.801 39.000 -0.145 0.000 1.190 105 F HN 0.202 nan 8.300 nan 0.000 0.448 106 P HA 0.316 nan 4.420 nan 0.000 0.276 106 P C -2.838 174.151 177.300 -0.518 0.000 1.261 106 P CA -1.535 60.885 63.100 -1.132 0.000 0.800 106 P CB -0.013 31.092 31.700 -0.991 0.000 1.066 107 P HA -0.030 nan 4.420 nan 0.000 0.269 107 P C 0.667 177.831 177.300 -0.227 0.000 1.211 107 P CA 0.354 63.312 63.100 -0.238 0.000 0.781 107 P CB -0.055 31.583 31.700 -0.104 0.000 0.877 108 Y N 1.893 122.159 120.300 -0.057 0.000 2.207 108 Y HA -0.154 4.184 4.550 -0.354 0.000 0.287 108 Y C -0.426 175.452 175.900 -0.037 0.000 1.156 108 Y CA 2.037 60.110 58.100 -0.044 0.000 1.182 108 Y CB -2.603 35.851 38.460 -0.009 0.000 0.979 108 Y HN 0.498 nan 8.280 nan 0.000 0.521 109 P HA -0.176 nan 4.420 nan 0.000 0.217 109 P C 1.681 178.993 177.300 0.021 0.000 1.148 109 P CA 1.686 64.820 63.100 0.056 0.000 0.828 109 P CB 0.040 31.756 31.700 0.027 0.000 0.783 110 V N -0.649 119.245 119.914 -0.033 0.000 2.500 110 V HA -0.018 3.877 4.120 -0.375 0.000 0.243 110 V C 2.410 178.451 176.094 -0.087 0.000 1.039 110 V CA 1.706 63.963 62.300 -0.072 0.000 1.053 110 V CB -1.515 30.223 31.823 -0.142 0.000 0.695 110 V HN 0.047 nan 8.190 nan 0.000 0.463 111 A N -1.196 121.543 122.820 -0.134 0.000 1.898 111 A HA -0.163 3.932 4.320 -0.375 0.000 0.216 111 A C 1.397 178.856 177.584 -0.208 0.000 1.181 111 A CA 1.715 53.650 52.037 -0.170 0.000 0.620 111 A CB -0.478 18.396 19.000 -0.210 0.000 0.819 111 A HN 0.593 nan 8.150 nan 0.000 0.442 112 c N 0.850 119.372 118.600 -0.131 0.000 3.188 112 c HA 0.432 4.777 4.570 -0.375 0.000 0.230 112 c C -2.811 171.387 174.090 0.180 0.000 1.239 112 c CA -1.618 54.546 56.329 -0.274 0.000 1.494 112 c CB 0.298 42.693 42.510 -0.192 0.000 1.798 112 c HN 0.373 nan 8.230 nan 0.000 0.458 113 P HA 0.300 nan 4.420 nan 0.000 0.280 113 P C 0.073 177.490 177.300 0.195 0.000 1.244 113 P CA 0.348 63.574 63.100 0.210 0.000 0.784 113 P CB 1.175 32.961 31.700 0.143 0.000 0.913 114 V N 1.491 121.396 119.914 -0.015 0.000 2.863 114 V HA 0.552 4.447 4.120 -0.375 0.000 0.307 114 V C -2.405 173.474 176.094 -0.358 0.000 1.061 114 V CA -2.513 59.557 62.300 -0.384 0.000 1.024 114 V CB -0.167 31.426 31.823 -0.383 0.000 1.049 114 V HN 0.334 nan 8.190 nan 0.000 0.471 115 P HA 0.178 nan 4.420 nan 0.000 0.265 115 P C 0.889 178.092 177.300 -0.162 0.000 1.187 115 P CA 0.098 63.042 63.100 -0.260 0.000 0.766 115 P CB 0.338 31.900 31.700 -0.230 0.000 0.820 116 L N 1.509 122.677 121.223 -0.092 0.000 2.275 116 L HA -0.158 3.957 4.340 -0.375 0.000 0.215 116 L C 1.740 178.577 176.870 -0.055 0.000 1.119 116 L CA 1.430 56.233 54.840 -0.062 0.000 0.790 116 L CB -0.657 41.380 42.059 -0.038 0.000 0.919 116 L HN 0.372 nan 8.230 nan 0.000 0.443 117 E N 0.345 120.513 120.200 -0.053 0.000 2.268 117 E HA -0.127 3.998 4.350 -0.375 0.000 0.195 117 E C 2.126 178.701 176.600 -0.042 0.000 0.995 117 E CA 0.741 57.119 56.400 -0.037 0.000 0.836 117 E CB -0.068 29.619 29.700 -0.023 0.000 0.763 117 E HN 0.430 nan 8.360 nan 0.000 0.491 118 L N -0.071 121.111 121.223 -0.068 0.000 2.492 118 L HA 0.030 4.145 4.340 -0.375 0.000 0.223 118 L C 1.453 178.287 176.870 -0.060 0.000 1.132 118 L CA 0.390 55.189 54.840 -0.067 0.000 0.850 118 L CB 0.076 42.071 42.059 -0.106 0.000 0.966 118 L HN 0.188 nan 8.230 nan 0.000 0.454 119 L N -0.613 120.575 121.223 -0.058 0.000 2.567 119 L HA 0.240 4.355 4.340 -0.375 0.000 0.225 119 L C 1.345 178.197 176.870 -0.031 0.000 1.119 119 L CA 0.400 55.215 54.840 -0.043 0.000 0.871 119 L CB -0.130 41.904 42.059 -0.043 0.000 1.036 119 L HN 0.243 nan 8.230 nan 0.000 0.459 120 A N -0.129 122.673 122.820 -0.029 0.000 3.061 120 A HA -0.151 3.944 4.320 -0.375 0.000 0.244 120 A C 0.397 177.969 177.584 -0.019 0.000 1.357 120 A CA 1.064 53.088 52.037 -0.021 0.000 0.889 120 A CB -2.305 16.685 19.000 -0.017 0.000 1.092 120 A HN 0.472 nan 8.150 nan 0.000 0.694 121 E N 0.000 120.186 120.200 -0.023 0.000 2.725 121 E HA 0.000 4.125 4.350 -0.375 0.000 0.291 121 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 121 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440