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 1teg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGGDG SLAFLPGDFS VASGEEIVFc NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGEcY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.944 176.094 -0.249 0.000 1.182 1 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 1 V CB 0.000 31.724 31.823 -0.165 0.000 1.184 2 E N 2.127 122.172 120.200 -0.258 0.000 2.187 2 E HA 0.752 5.106 4.350 0.008 0.000 0.268 2 E C -1.786 174.599 176.600 -0.358 0.000 0.896 2 E CA -0.619 55.611 56.400 -0.284 0.000 0.766 2 E CB 2.197 31.796 29.700 -0.168 0.000 1.142 2 E HN 0.656 nan 8.360 nan 0.000 0.408 3 V N 5.376 125.032 119.914 -0.430 0.000 2.495 3 V HA 0.353 4.478 4.120 0.008 0.000 0.298 3 V C -0.005 176.035 176.094 -0.091 0.000 1.031 3 V CA -0.797 61.287 62.300 -0.360 0.000 0.871 3 V CB 1.454 32.938 31.823 -0.565 0.000 0.988 3 V HN 0.682 nan 8.190 nan 0.000 0.432 4 L N 4.972 126.185 121.223 -0.016 0.000 2.334 4 L HA 0.487 4.831 4.340 0.008 0.000 0.277 4 L C -0.378 176.524 176.870 0.053 0.000 1.075 4 L CA -0.473 54.386 54.840 0.032 0.000 0.804 4 L CB 1.170 43.239 42.059 0.017 0.000 1.174 4 L HN 0.426 nan 8.230 nan 0.000 0.438 5 L N 3.587 124.816 121.223 0.011 0.000 2.270 5 L HA 0.496 4.841 4.340 0.008 0.000 0.286 5 L C 0.520 177.248 176.870 -0.236 0.000 1.059 5 L CA -0.323 54.367 54.840 -0.251 0.000 0.839 5 L CB 0.491 42.400 42.059 -0.250 0.000 1.221 5 L HN 0.891 nan 8.230 nan 0.000 0.431 6 G N 2.128 110.778 108.800 -0.250 0.000 3.019 6 G HA2 -0.044 3.921 3.960 0.008 0.000 0.686 6 G HA3 -0.044 3.921 3.960 0.008 0.000 0.686 6 G C -0.065 174.844 174.900 0.014 0.000 1.056 6 G CA -0.570 44.504 45.100 -0.042 0.000 0.774 6 G HN 0.874 nan 8.290 nan 0.000 0.583 7 G N 0.064 108.864 108.800 -0.000 0.000 2.507 7 G HA2 0.651 4.616 3.960 0.008 0.000 0.271 7 G HA3 0.651 4.616 3.960 0.008 0.000 0.271 7 G C 1.295 176.200 174.900 0.008 0.000 1.189 7 G CA 0.174 45.279 45.100 0.008 0.000 0.859 7 G HN 1.746 nan 8.290 nan 0.000 0.542 8 G N 0.060 108.866 108.800 0.011 0.000 2.484 8 G HA2 -0.109 3.855 3.960 0.008 0.000 0.218 8 G HA3 -0.109 3.855 3.960 0.008 0.000 0.218 8 G C 1.082 175.976 174.900 -0.009 0.000 1.130 8 G CA 1.166 46.269 45.100 0.005 0.000 0.784 8 G HN 0.669 nan 8.290 nan 0.000 0.543 9 D N -0.663 119.732 120.400 -0.009 0.000 2.336 9 D HA 0.213 4.858 4.640 0.008 0.000 0.229 9 D C 1.696 177.981 176.300 -0.025 0.000 1.061 9 D CA 0.572 54.564 54.000 -0.014 0.000 0.875 9 D CB -0.473 40.322 40.800 -0.008 0.000 0.904 9 D HN 0.422 nan 8.370 nan 0.000 0.525 10 G N 0.128 108.908 108.800 -0.034 0.000 2.194 10 G HA2 -0.281 3.684 3.960 0.008 0.000 0.236 10 G HA3 -0.281 3.684 3.960 0.008 0.000 0.236 10 G C 0.362 175.226 174.900 -0.059 0.000 0.987 10 G CA 0.215 45.283 45.100 -0.053 0.000 0.635 10 G HN 0.812 nan 8.290 nan 0.000 0.520 11 S N 1.174 116.850 115.700 -0.041 0.000 2.533 11 S HA 0.562 5.037 4.470 0.008 0.000 0.282 11 S C 0.491 175.053 174.600 -0.063 0.000 1.304 11 S CA -0.523 57.652 58.200 -0.041 0.000 1.063 11 S CB 1.342 64.532 63.200 -0.017 0.000 0.881 11 S HN 0.447 nan 8.310 nan 0.000 0.493 12 L N 3.166 124.334 121.223 -0.091 0.000 2.389 12 L HA 0.565 4.910 4.340 0.008 0.000 0.265 12 L C 0.536 177.356 176.870 -0.083 0.000 1.167 12 L CA 0.191 54.953 54.840 -0.131 0.000 1.045 12 L CB -1.088 40.825 42.059 -0.243 0.000 1.351 12 L HN 1.002 nan 8.230 nan 0.000 0.419 13 A N 1.995 124.754 122.820 -0.102 0.000 2.566 13 A HA 0.799 5.123 4.320 0.008 0.000 0.292 13 A C -1.204 176.325 177.584 -0.092 0.000 1.112 13 A CA -0.502 51.510 52.037 -0.042 0.000 0.707 13 A CB 1.144 20.167 19.000 0.039 0.000 1.302 13 A HN 0.212 nan 8.150 nan 0.000 0.409 14 F N 0.522 120.537 119.950 0.109 0.000 2.411 14 F HA 0.549 5.085 4.527 0.015 0.000 0.350 14 F C 0.030 175.900 175.800 0.117 0.000 1.114 14 F CA -0.034 58.069 58.000 0.173 0.000 1.135 14 F CB 1.357 40.582 39.000 0.374 0.000 1.120 14 F HN 0.273 nan 8.300 nan 0.000 0.495 15 L N 6.654 128.009 121.223 0.221 0.000 2.353 15 L HA 0.402 4.747 4.340 0.008 0.000 0.270 15 L C -2.396 174.472 176.870 -0.002 0.000 1.003 15 L CA -2.026 52.875 54.840 0.101 0.000 0.862 15 L CB 1.387 43.478 42.059 0.052 0.000 1.221 15 L HN 0.347 nan 8.230 nan 0.000 0.430 16 P HA 0.129 nan 4.420 nan 0.000 0.274 16 P C 0.384 177.853 177.300 0.282 0.000 1.237 16 P CA -0.229 62.916 63.100 0.075 0.000 0.793 16 P CB 1.951 33.676 31.700 0.043 0.000 0.977 17 G N 0.352 109.349 108.800 0.328 0.000 2.595 17 G HA2 -0.007 3.957 3.960 0.008 0.000 0.213 17 G HA3 -0.007 3.957 3.960 0.008 0.000 0.213 17 G C 0.036 175.128 174.900 0.321 0.000 1.141 17 G CA 0.358 45.678 45.100 0.368 0.000 0.806 17 G HN 0.508 nan 8.290 nan 0.000 0.530 18 D N -0.077 120.506 120.400 0.304 0.000 2.505 18 D HA 0.488 5.133 4.640 0.008 0.000 0.250 18 D C -1.014 175.447 176.300 0.268 0.000 1.164 18 D CA -0.672 53.418 54.000 0.150 0.000 0.870 18 D CB 1.157 41.999 40.800 0.071 0.000 1.160 18 D HN 0.086 nan 8.370 nan 0.000 0.549 19 F N -0.107 119.888 119.950 0.075 0.000 2.754 19 F HA 0.752 5.294 4.527 0.026 0.000 0.320 19 F C -0.929 174.908 175.800 0.062 0.000 1.156 19 F CA -1.075 56.959 58.000 0.058 0.000 0.950 19 F CB 0.925 39.952 39.000 0.044 0.000 1.388 19 F HN -0.032 nan 8.300 nan 0.000 0.485 20 S N 0.530 116.337 115.700 0.179 0.000 2.542 20 S HA 0.855 5.330 4.470 0.008 0.000 0.293 20 S C -1.015 173.669 174.600 0.139 0.000 1.089 20 S CA -0.560 57.682 58.200 0.070 0.000 0.961 20 S CB 1.927 65.161 63.200 0.057 0.000 1.062 20 S HN 1.294 nan 8.310 nan 0.000 0.483 21 V N -1.084 118.874 119.914 0.073 0.000 2.932 21 V HA 0.974 5.099 4.120 0.008 0.000 0.307 21 V C -0.263 175.847 176.094 0.026 0.000 1.147 21 V CA -1.314 61.026 62.300 0.066 0.000 0.951 21 V CB 1.104 32.973 31.823 0.077 0.000 1.031 21 V HN 1.079 nan 8.190 nan 0.000 0.426 22 A N 2.352 125.183 122.820 0.018 0.000 2.388 22 A HA 0.639 4.964 4.320 0.008 0.000 0.257 22 A C 0.717 178.300 177.584 -0.001 0.000 1.095 22 A CA 0.493 52.536 52.037 0.010 0.000 0.791 22 A CB 0.568 19.572 19.000 0.008 0.000 1.029 22 A HN 1.845 nan 8.150 nan 0.000 0.489 23 S N 1.308 117.010 115.700 0.004 0.000 2.784 23 S HA 0.331 4.806 4.470 0.008 0.000 0.322 23 S C 1.522 176.114 174.600 -0.012 0.000 1.234 23 S CA 1.448 59.648 58.200 -0.001 0.000 1.064 23 S CB -0.596 62.612 63.200 0.013 0.000 0.787 23 S HN 2.482 nan 8.310 nan 0.000 0.506 24 G N 3.182 111.965 108.800 -0.027 0.000 2.213 24 G HA2 -0.247 3.718 3.960 0.008 0.000 0.236 24 G HA3 -0.247 3.718 3.960 0.008 0.000 0.236 24 G C -0.036 174.842 174.900 -0.037 0.000 0.991 24 G CA 0.273 45.355 45.100 -0.030 0.000 0.629 24 G HN 0.857 nan 8.290 nan 0.000 0.517 25 E N 1.637 121.816 120.200 -0.035 0.000 2.354 25 E HA 0.458 4.812 4.350 0.008 0.000 0.269 25 E C 0.804 177.372 176.600 -0.054 0.000 1.036 25 E CA -0.050 56.328 56.400 -0.037 0.000 0.876 25 E CB 0.271 29.957 29.700 -0.022 0.000 1.009 25 E HN 0.625 nan 8.360 nan 0.000 0.416 26 E N 3.760 123.922 120.200 -0.063 0.000 2.318 26 E HA 0.398 4.753 4.350 0.008 0.000 0.265 26 E C -0.470 176.068 176.600 -0.104 0.000 1.069 26 E CA -0.573 55.777 56.400 -0.085 0.000 0.893 26 E CB 1.123 30.771 29.700 -0.087 0.000 1.076 26 E HN 0.383 nan 8.360 nan 0.000 0.414 27 I N 2.023 122.513 120.570 -0.133 0.000 2.439 27 I HA 0.214 4.389 4.170 0.008 0.000 0.285 27 I C -1.116 174.832 176.117 -0.281 0.000 1.021 27 I CA -1.258 59.898 61.300 -0.239 0.000 1.091 27 I CB 1.982 39.847 38.000 -0.224 0.000 1.242 27 I HN 0.365 nan 8.210 nan 0.000 0.439 28 V N 6.780 126.507 119.914 -0.312 0.000 2.328 28 V HA 0.325 4.450 4.120 0.008 0.000 0.278 28 V C -0.421 175.544 176.094 -0.214 0.000 1.021 28 V CA -0.420 61.767 62.300 -0.189 0.000 0.838 28 V CB 0.746 32.494 31.823 -0.124 0.000 0.999 28 V HN 0.374 nan 8.190 nan 0.000 0.447 29 F N 3.650 123.576 119.950 -0.040 0.000 2.404 29 F HA 0.377 4.906 4.527 0.004 0.000 0.359 29 F C 0.668 176.501 175.800 0.054 0.000 1.134 29 F CA -0.268 57.758 58.000 0.043 0.000 1.160 29 F CB 0.515 39.606 39.000 0.150 0.000 1.186 29 F HN 0.348 nan 8.300 nan 0.000 0.526 30 c N 3.596 122.287 118.600 0.150 0.000 2.329 30 c HA 0.341 4.916 4.570 0.008 0.000 0.329 30 c C 0.423 174.573 174.090 0.099 0.000 1.275 30 c CA -1.285 55.101 56.329 0.096 0.000 1.726 30 c CB 0.498 43.027 42.510 0.032 0.000 2.291 30 c HN 0.618 nan 8.230 nan 0.000 0.514 31 N N 2.217 120.961 118.700 0.074 0.000 2.412 31 N HA 0.013 4.758 4.740 0.008 0.000 0.254 31 N C 0.530 176.140 175.510 0.167 0.000 1.232 31 N CA 0.573 53.696 53.050 0.122 0.000 0.880 31 N CB 0.518 38.878 38.487 -0.212 0.000 1.076 31 N HN 0.808 nan 8.380 nan 0.000 0.458 32 N N 0.745 119.630 118.700 0.307 0.000 2.559 32 N HA 0.314 5.059 4.740 0.008 0.000 0.247 32 N C -1.164 174.549 175.510 0.338 0.000 1.063 32 N CA 0.292 53.489 53.050 0.246 0.000 0.876 32 N CB 0.604 39.169 38.487 0.131 0.000 1.608 32 N HN 0.553 nan 8.380 nan 0.000 0.467 33 A N -2.008 121.029 122.820 0.361 0.000 2.601 33 A HA 0.563 4.887 4.320 0.008 0.000 0.291 33 A C 0.385 178.032 177.584 0.104 0.000 1.075 33 A CA -0.177 51.928 52.037 0.113 0.000 0.671 33 A CB 0.350 19.368 19.000 0.031 0.000 1.277 33 A HN 0.808 nan 8.150 nan 0.000 0.417 34 G N -0.756 107.883 108.800 -0.268 0.000 2.166 34 G HA2 -0.139 3.826 3.960 0.008 0.000 0.260 34 G HA3 -0.139 3.826 3.960 0.008 0.000 0.260 34 G C 0.160 174.782 174.900 -0.463 0.000 0.986 34 G CA 1.110 46.051 45.100 -0.264 0.000 0.683 34 G HN 2.008 nan 8.290 nan 0.000 0.527 35 F N 0.332 120.060 119.950 -0.371 0.000 2.390 35 F HA 0.708 5.239 4.527 0.007 0.000 0.307 35 F C -0.718 174.936 175.800 -0.245 0.000 1.227 35 F CA -2.819 54.816 58.000 -0.609 0.000 1.179 35 F CB -0.863 37.986 39.000 -0.252 0.000 1.280 35 F HN 0.047 nan 8.300 nan 0.000 0.548 36 P HA 0.044 nan 4.420 nan 0.000 0.265 36 P C -0.993 176.213 177.300 -0.157 0.000 1.187 36 P CA 0.509 63.625 63.100 0.027 0.000 0.766 36 P CB 0.497 32.197 31.700 -0.000 0.000 0.820 37 H N 1.227 120.373 119.070 0.127 0.000 2.928 37 H HA 0.448 5.010 4.556 0.010 0.000 0.371 37 H C 0.196 175.519 175.328 -0.008 0.000 1.186 37 H CA -0.377 55.707 56.048 0.060 0.000 1.134 37 H CB 2.407 32.225 29.762 0.093 0.000 1.824 37 H HN 0.573 nan 8.280 nan 0.000 0.554 38 N N -0.477 118.285 118.700 0.104 0.000 2.825 38 N HA 0.302 5.046 4.740 0.008 0.000 0.253 38 N C -1.801 173.668 175.510 -0.068 0.000 1.426 38 N CA -0.635 52.394 53.050 -0.034 0.000 0.851 38 N CB 1.443 39.875 38.487 -0.090 0.000 1.470 38 N HN 0.201 nan 8.380 nan 0.000 0.517 39 V N 0.366 120.127 119.914 -0.255 0.000 2.407 39 V HA 0.556 4.681 4.120 0.008 0.000 0.291 39 V C -0.646 175.195 176.094 -0.423 0.000 1.018 39 V CA -0.719 61.368 62.300 -0.355 0.000 0.842 39 V CB 1.250 32.701 31.823 -0.620 0.000 0.996 39 V HN 0.543 nan 8.190 nan 0.000 0.426 40 V N 5.228 124.848 119.914 -0.489 0.000 2.531 40 V HA 0.529 4.653 4.120 0.008 0.000 0.301 40 V C -0.627 175.111 176.094 -0.592 0.000 1.034 40 V CA -0.561 61.435 62.300 -0.507 0.000 0.865 40 V CB 1.765 33.227 31.823 -0.601 0.000 0.995 40 V HN 0.646 nan 8.190 nan 0.000 0.424 41 F N 2.099 121.944 119.950 -0.175 0.000 2.384 41 F HA 0.341 4.868 4.527 -0.000 0.000 0.338 41 F C 0.846 176.666 175.800 0.033 0.000 1.103 41 F CA -0.358 57.646 58.000 0.006 0.000 1.157 41 F CB 0.752 39.826 39.000 0.124 0.000 1.167 41 F HN 0.431 nan 8.300 nan 0.000 0.529 42 D N 3.374 123.956 120.400 0.303 0.000 2.339 42 D HA -0.035 4.610 4.640 0.008 0.000 0.256 42 D C 1.284 177.713 176.300 0.215 0.000 1.214 42 D CA 0.117 54.296 54.000 0.298 0.000 0.877 42 D CB 0.709 41.676 40.800 0.279 0.000 1.111 42 D HN 0.778 nan 8.370 nan 0.000 0.478 43 E N 2.885 123.187 120.200 0.169 0.000 2.219 43 E HA -0.237 4.118 4.350 0.008 0.000 0.198 43 E C -0.123 176.520 176.600 0.070 0.000 0.998 43 E CA 1.085 57.550 56.400 0.107 0.000 0.818 43 E CB 0.110 29.861 29.700 0.086 0.000 0.741 43 E HN 0.371 nan 8.360 nan 0.000 0.477 44 D N 0.760 121.205 120.400 0.075 0.000 2.342 44 D HA 0.053 4.698 4.640 0.008 0.000 0.221 44 D C 0.146 176.467 176.300 0.035 0.000 1.101 44 D CA 0.237 54.263 54.000 0.043 0.000 0.837 44 D CB 0.417 41.241 40.800 0.039 0.000 0.938 44 D HN 0.228 nan 8.370 nan 0.000 0.508 45 E N 0.665 120.898 120.200 0.056 0.000 3.191 45 E HA 0.204 4.559 4.350 0.008 0.000 0.192 45 E C 0.407 177.013 176.600 0.011 0.000 0.972 45 E CA -0.163 56.262 56.400 0.042 0.000 1.266 45 E CB 1.069 30.818 29.700 0.082 0.000 1.076 45 E HN 0.390 nan 8.360 nan 0.000 0.462 46 I N -2.831 117.699 120.570 -0.066 0.000 2.730 46 I HA 0.631 4.806 4.170 0.008 0.000 0.298 46 I C -2.719 173.199 176.117 -0.332 0.000 1.089 46 I CA -2.814 58.316 61.300 -0.283 0.000 1.041 46 I CB 1.862 39.769 38.000 -0.155 0.000 1.235 46 I HN -0.330 nan 8.210 nan 0.000 0.423 47 P HA -0.037 nan 4.420 nan 0.000 0.267 47 P C -0.090 177.104 177.300 -0.178 0.000 1.195 47 P CA 0.127 63.038 63.100 -0.315 0.000 0.773 47 P CB 0.448 31.938 31.700 -0.350 0.000 0.837 48 S N 1.338 116.974 115.700 -0.108 0.000 2.552 48 S HA 0.291 4.766 4.470 0.008 0.000 0.289 48 S C 1.555 176.125 174.600 -0.051 0.000 1.304 48 S CA 1.016 59.178 58.200 -0.064 0.000 1.063 48 S CB -1.046 62.127 63.200 -0.045 0.000 0.848 48 S HN 0.890 nan 8.310 nan 0.000 0.499 49 G N 2.712 111.491 108.800 -0.035 0.000 2.205 49 G HA2 -0.235 3.730 3.960 0.008 0.000 0.261 49 G HA3 -0.235 3.730 3.960 0.008 0.000 0.261 49 G C 0.136 175.025 174.900 -0.019 0.000 0.980 49 G CA 0.170 45.257 45.100 -0.022 0.000 0.632 49 G HN 1.011 nan 8.290 nan 0.000 0.533 50 V N 1.405 121.300 119.914 -0.031 0.000 2.583 50 V HA 0.469 4.594 4.120 0.008 0.000 0.287 50 V C 0.205 176.291 176.094 -0.013 0.000 1.051 50 V CA -0.281 62.010 62.300 -0.016 0.000 1.010 50 V CB 1.777 33.588 31.823 -0.020 0.000 0.988 50 V HN 0.311 nan 8.190 nan 0.000 0.478 51 D N 3.452 123.848 120.400 -0.007 0.000 2.396 51 D HA 0.439 5.084 4.640 0.008 0.000 0.225 51 D C 0.898 177.201 176.300 0.005 0.000 1.121 51 D CA 0.057 54.058 54.000 0.002 0.000 0.853 51 D CB 1.694 42.496 40.800 0.003 0.000 1.043 51 D HN 0.572 nan 8.370 nan 0.000 0.500 52 A N 3.968 126.802 122.820 0.024 0.000 1.948 52 A HA -0.165 4.159 4.320 0.008 0.000 0.220 52 A C 2.072 179.691 177.584 0.058 0.000 1.177 52 A CA 1.971 54.041 52.037 0.055 0.000 0.636 52 A CB -0.511 18.545 19.000 0.094 0.000 0.815 52 A HN 0.633 nan 8.150 nan 0.000 0.449 53 A N -0.859 121.986 122.820 0.042 0.000 2.070 53 A HA -0.112 4.213 4.320 0.008 0.000 0.220 53 A C 2.062 179.669 177.584 0.037 0.000 1.159 53 A CA 1.747 53.807 52.037 0.038 0.000 0.656 53 A CB -0.289 18.728 19.000 0.028 0.000 0.800 53 A HN 0.591 nan 8.150 nan 0.000 0.453 54 K N -0.525 119.892 120.400 0.028 0.000 2.166 54 K HA 0.145 4.470 4.320 0.008 0.000 0.201 54 K C 1.566 178.191 176.600 0.042 0.000 1.052 54 K CA 1.183 57.487 56.287 0.028 0.000 0.969 54 K CB -0.086 32.418 32.500 0.007 0.000 0.761 54 K HN 0.740 nan 8.250 nan 0.000 0.459 55 I N -2.202 118.371 120.570 0.005 0.000 3.793 55 I HA 0.134 4.309 4.170 0.008 0.000 0.315 55 I C 0.095 176.345 176.117 0.221 0.000 1.275 55 I CA -0.145 61.137 61.300 -0.030 0.000 1.214 55 I CB 0.561 38.322 38.000 -0.398 0.000 1.018 55 I HN -0.221 nan 8.210 nan 0.000 0.439 56 S N 1.154 116.985 115.700 0.219 0.000 2.638 56 S HA 0.606 5.080 4.470 0.008 0.000 0.298 56 S C -0.186 174.392 174.600 -0.037 0.000 1.111 56 S CA -0.652 57.672 58.200 0.205 0.000 1.027 56 S CB 1.903 65.189 63.200 0.143 0.000 1.064 56 S HN 0.149 nan 8.310 nan 0.000 0.525 57 M N 1.614 121.026 119.600 -0.312 0.000 2.247 57 M HA 0.268 4.753 4.480 0.008 0.000 0.326 57 M C 0.288 176.478 176.300 -0.183 0.000 1.134 57 M CA -0.222 54.838 55.300 -0.400 0.000 1.136 57 M CB 0.809 33.045 32.600 -0.607 0.000 1.454 57 M HN 0.519 nan 8.290 nan 0.000 0.467 58 S N 1.442 117.067 115.700 -0.124 0.000 2.572 58 S HA 0.015 4.490 4.470 0.008 0.000 0.279 58 S C 1.073 175.633 174.600 -0.068 0.000 1.341 58 S CA -0.530 57.632 58.200 -0.065 0.000 1.043 58 S CB 0.635 63.810 63.200 -0.042 0.000 0.887 58 S HN 0.593 nan 8.310 nan 0.000 0.516 59 E N 1.915 122.096 120.200 -0.032 0.000 2.219 59 E HA -0.188 4.167 4.350 0.008 0.000 0.198 59 E C 0.881 177.469 176.600 -0.020 0.000 0.998 59 E CA 1.179 57.571 56.400 -0.013 0.000 0.818 59 E CB -0.005 29.711 29.700 0.026 0.000 0.741 59 E HN 0.576 nan 8.360 nan 0.000 0.477 60 E N 0.586 120.772 120.200 -0.023 0.000 2.489 60 E HA 0.024 4.379 4.350 0.008 0.000 0.193 60 E C -0.451 176.130 176.600 -0.033 0.000 1.057 60 E CA 0.211 56.597 56.400 -0.022 0.000 0.866 60 E CB 0.204 29.896 29.700 -0.014 0.000 0.916 60 E HN 0.073 nan 8.360 nan 0.000 0.500 61 D N 0.063 120.432 120.400 -0.052 0.000 2.198 61 D HA 0.374 5.019 4.640 0.008 0.000 0.245 61 D C -0.526 175.734 176.300 -0.068 0.000 1.079 61 D CA -0.201 53.763 54.000 -0.061 0.000 0.854 61 D CB 1.133 41.883 40.800 -0.083 0.000 1.148 61 D HN -0.051 nan 8.370 nan 0.000 0.456 62 L N 1.697 122.892 121.223 -0.047 0.000 2.401 62 L HA 0.413 4.758 4.340 0.008 0.000 0.266 62 L C -0.453 176.402 176.870 -0.024 0.000 0.991 62 L CA -0.887 53.932 54.840 -0.035 0.000 0.818 62 L CB 2.046 44.089 42.059 -0.026 0.000 1.321 62 L HN 0.124 nan 8.230 nan 0.000 0.413 63 L N 2.601 123.819 121.223 -0.007 0.000 2.334 63 L HA 0.176 4.521 4.340 0.008 0.000 0.286 63 L C 0.817 177.656 176.870 -0.052 0.000 1.108 63 L CA -0.179 54.646 54.840 -0.025 0.000 0.875 63 L CB 0.046 42.109 42.059 0.007 0.000 1.246 63 L HN 0.710 nan 8.230 nan 0.000 0.439 64 N N 1.353 120.023 118.700 -0.050 0.000 2.422 64 N HA 0.095 4.840 4.740 0.008 0.000 0.181 64 N C 0.450 175.923 175.510 -0.062 0.000 1.080 64 N CA 0.051 53.100 53.050 -0.002 0.000 0.893 64 N CB 0.429 38.924 38.487 0.013 0.000 0.973 64 N HN 0.516 nan 8.380 nan 0.000 0.456 65 A N 0.831 123.519 122.820 -0.220 0.000 2.337 65 A HA 0.494 4.818 4.320 0.008 0.000 0.331 65 A C -1.591 175.624 177.584 -0.615 0.000 1.137 65 A CA -1.937 49.936 52.037 -0.273 0.000 0.807 65 A CB 1.150 20.075 19.000 -0.125 0.000 1.250 65 A HN -0.041 nan 8.150 nan 0.000 0.468 66 P HA -0.160 nan 4.420 nan 0.000 0.216 66 P C 1.202 178.360 177.300 -0.238 0.000 1.150 66 P CA 2.212 65.067 63.100 -0.408 0.000 0.843 66 P CB 0.089 31.810 31.700 0.036 0.000 0.787 67 G N -0.944 107.766 108.800 -0.150 0.000 3.042 67 G HA2 -0.002 3.963 3.960 0.008 0.000 0.212 67 G HA3 -0.002 3.963 3.960 0.008 0.000 0.212 67 G C 0.402 175.254 174.900 -0.080 0.000 1.166 67 G CA -0.143 44.908 45.100 -0.083 0.000 0.767 67 G HN 0.274 nan 8.290 nan 0.000 0.546 68 E N -0.275 119.848 120.200 -0.127 0.000 2.366 68 E HA 0.456 4.811 4.350 0.008 0.000 0.266 68 E C -0.475 176.115 176.600 -0.017 0.000 1.051 68 E CA -0.267 56.090 56.400 -0.072 0.000 0.884 68 E CB 1.072 30.714 29.700 -0.096 0.000 1.006 68 E HN 0.194 nan 8.360 nan 0.000 0.417 69 c N 1.735 120.362 118.600 0.045 0.000 3.285 69 c HA 0.459 5.033 4.570 0.008 0.000 0.320 69 c C -1.451 172.757 174.090 0.196 0.000 1.411 69 c CA -0.952 55.444 56.329 0.113 0.000 1.429 69 c CB 0.965 43.519 42.510 0.073 0.000 1.812 69 c HN 0.773 nan 8.230 nan 0.000 0.454 70 Y N 1.835 122.203 120.300 0.114 0.000 2.322 70 Y HA 0.516 5.070 4.550 0.006 0.000 0.324 70 Y C -0.343 175.674 175.900 0.195 0.000 1.027 70 Y CA -0.591 57.577 58.100 0.114 0.000 1.179 70 Y CB 0.683 39.183 38.460 0.067 0.000 1.136 70 Y HN 0.724 nan 8.280 nan 0.000 0.449 71 K N 5.944 126.092 120.400 -0.421 0.000 2.156 71 K HA 0.732 5.057 4.320 0.008 0.000 0.271 71 K C -1.976 174.250 176.600 -0.623 0.000 0.995 71 K CA -0.644 55.412 56.287 -0.385 0.000 0.890 71 K CB 1.503 33.891 32.500 -0.187 0.000 1.073 71 K HN 0.568 nan 8.250 nan 0.000 0.454 72 V N 3.073 122.765 119.914 -0.370 0.000 2.888 72 V HA 0.433 4.557 4.120 0.008 0.000 0.309 72 V C -1.496 174.516 176.094 -0.136 0.000 1.114 72 V CA -0.333 61.817 62.300 -0.250 0.000 0.940 72 V CB 2.480 34.230 31.823 -0.121 0.000 1.021 72 V HN 0.926 nan 8.190 nan 0.000 0.426 73 T N 7.971 122.451 114.554 -0.125 0.000 2.772 73 T HA 0.598 4.953 4.350 0.008 0.000 0.288 73 T C -0.498 174.120 174.700 -0.135 0.000 0.994 73 T CA -0.226 61.808 62.100 -0.110 0.000 0.951 73 T CB 0.784 69.603 68.868 -0.081 0.000 0.933 73 T HN 0.555 nan 8.240 nan 0.000 0.447 74 L N 3.139 124.259 121.223 -0.171 0.000 2.309 74 L HA 0.517 4.862 4.340 0.008 0.000 0.282 74 L C 1.513 178.319 176.870 -0.106 0.000 1.036 74 L CA -0.721 53.982 54.840 -0.228 0.000 0.806 74 L CB 1.627 43.371 42.059 -0.526 0.000 1.220 74 L HN 0.809 nan 8.230 nan 0.000 0.429 75 T N -2.619 111.916 114.554 -0.030 0.000 3.138 75 T HA 0.128 4.483 4.350 0.008 0.000 0.245 75 T C 0.580 175.318 174.700 0.065 0.000 0.982 75 T CA -0.397 61.709 62.100 0.010 0.000 1.134 75 T CB 0.115 68.984 68.868 0.001 0.000 1.032 75 T HN 0.338 nan 8.240 nan 0.000 0.442 76 E N 2.914 123.178 120.200 0.108 0.000 2.558 76 E HA 0.124 4.479 4.350 0.008 0.000 0.255 76 E C -0.314 176.384 176.600 0.163 0.000 0.968 76 E CA 0.377 56.842 56.400 0.108 0.000 0.939 76 E CB 0.523 30.269 29.700 0.077 0.000 0.921 76 E HN 0.556 nan 8.360 nan 0.000 0.477 77 K N 1.254 121.709 120.400 0.091 0.000 2.326 77 K HA 0.462 4.786 4.320 0.008 0.000 0.275 77 K C 0.574 177.216 176.600 0.069 0.000 1.018 77 K CA 0.130 56.475 56.287 0.096 0.000 0.962 77 K CB 0.847 33.378 32.500 0.051 0.000 0.953 77 K HN 0.723 nan 8.250 nan 0.000 0.475 78 G N 0.568 109.432 108.800 0.106 0.000 2.357 78 G HA2 -0.050 3.915 3.960 0.008 0.000 0.289 78 G HA3 -0.050 3.915 3.960 0.008 0.000 0.289 78 G C -0.957 174.014 174.900 0.117 0.000 1.302 78 G CA -0.828 44.294 45.100 0.038 0.000 0.936 78 G HN 0.573 nan 8.290 nan 0.000 0.513 79 T N -1.811 112.765 114.554 0.037 0.000 2.907 79 T HA 0.722 5.076 4.350 0.008 0.000 0.284 79 T C -1.054 173.707 174.700 0.101 0.000 1.004 79 T CA -0.424 61.748 62.100 0.119 0.000 1.063 79 T CB 1.680 70.572 68.868 0.040 0.000 0.992 79 T HN 0.731 nan 8.240 nan 0.000 0.483 80 Y N 0.321 120.678 120.300 0.095 0.000 2.391 80 Y HA 0.501 5.048 4.550 -0.005 0.000 0.341 80 Y C 0.288 176.312 175.900 0.206 0.000 0.965 80 Y CA -1.318 56.919 58.100 0.229 0.000 1.067 80 Y CB 2.138 40.848 38.460 0.418 0.000 1.199 80 Y HN 0.578 nan 8.280 nan 0.000 0.450 81 K N 4.616 125.187 120.400 0.284 0.000 2.265 81 K HA 0.579 4.903 4.320 0.008 0.000 0.267 81 K C -1.248 175.399 176.600 0.078 0.000 0.994 81 K CA -0.550 55.755 56.287 0.031 0.000 0.860 81 K CB 1.197 33.708 32.500 0.018 0.000 1.099 81 K HN 0.544 nan 8.250 nan 0.000 0.448 82 F N 0.912 120.765 119.950 -0.161 0.000 2.631 82 F HA 0.719 5.249 4.527 0.006 0.000 0.328 82 F C -0.650 175.027 175.800 -0.204 0.000 1.067 82 F CA -1.345 56.366 58.000 -0.481 0.000 0.969 82 F CB 0.781 39.034 39.000 -1.246 0.000 1.332 82 F HN 0.533 nan 8.300 nan 0.000 0.490 83 Y N -1.220 119.123 120.300 0.073 0.000 2.705 83 Y HA 0.602 5.154 4.550 0.004 0.000 0.332 83 Y C -1.510 174.580 175.900 0.317 0.000 1.221 83 Y CA -2.298 55.950 58.100 0.247 0.000 1.059 83 Y CB 0.777 39.309 38.460 0.120 0.000 1.298 83 Y HN 1.013 nan 8.280 nan 0.000 0.459 84 C N 2.248 121.862 119.300 0.523 0.000 2.255 84 C HA 0.515 4.980 4.460 0.008 0.000 0.326 84 C C 1.401 176.586 174.990 0.325 0.000 1.258 84 C CA 0.384 59.577 59.018 0.291 0.000 1.676 84 C CB -0.270 27.586 27.740 0.195 0.000 2.314 84 C HN 0.956 nan 8.230 nan 0.000 0.509 85 S N 6.110 121.947 115.700 0.228 0.000 2.369 85 S HA -0.130 4.345 4.470 0.008 0.000 0.225 85 S C -0.544 174.097 174.600 0.068 0.000 1.043 85 S CA 2.322 60.656 58.200 0.222 0.000 1.074 85 S CB -0.930 62.340 63.200 0.118 0.000 0.962 85 S HN 0.882 nan 8.310 nan 0.000 0.433 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 0.067 177.215 177.300 -0.254 0.000 1.146 86 P CA 1.381 64.336 63.100 -0.241 0.000 0.808 86 P CB -0.227 31.213 31.700 -0.434 0.000 0.779 87 H N -1.678 117.451 119.070 0.097 0.000 2.512 87 H HA 0.227 4.787 4.556 0.007 0.000 0.276 87 H C 2.071 177.449 175.328 0.084 0.000 1.126 87 H CA -0.304 55.791 56.048 0.079 0.000 1.060 87 H CB 0.334 30.151 29.762 0.091 0.000 1.646 87 H HN 0.106 nan 8.280 nan 0.000 0.571 88 Q N 0.892 120.788 119.800 0.158 0.000 2.084 88 Q HA -0.097 4.247 4.340 0.008 0.000 0.202 88 Q C 2.255 178.278 176.000 0.037 0.000 0.978 88 Q CA 1.599 57.458 55.803 0.093 0.000 0.844 88 Q CB -0.113 28.590 28.738 -0.058 0.000 0.898 88 Q HN 0.603 nan 8.270 nan 0.000 0.426 89 G N -0.353 108.465 108.800 0.030 0.000 2.559 89 G HA2 -0.071 3.894 3.960 0.008 0.000 0.216 89 G HA3 -0.071 3.894 3.960 0.008 0.000 0.216 89 G C 1.096 176.019 174.900 0.038 0.000 1.126 89 G CA 0.575 45.684 45.100 0.016 0.000 0.778 89 G HN 0.433 nan 8.290 nan 0.000 0.543 90 A N -0.469 122.396 122.820 0.074 0.000 2.307 90 A HA 0.513 4.838 4.320 0.008 0.000 0.218 90 A C 1.822 179.436 177.584 0.050 0.000 1.228 90 A CA 1.067 53.139 52.037 0.058 0.000 0.857 90 A CB -0.295 18.744 19.000 0.065 0.000 0.897 90 A HN 1.439 nan 8.150 nan 0.000 0.495 91 G N -1.165 107.671 108.800 0.061 0.000 2.141 91 G HA2 -0.248 3.717 3.960 0.008 0.000 0.231 91 G HA3 -0.248 3.717 3.960 0.008 0.000 0.231 91 G C 0.250 175.213 174.900 0.105 0.000 0.984 91 G CA 0.262 45.400 45.100 0.063 0.000 0.660 91 G HN 0.615 nan 8.290 nan 0.000 0.525 92 M N 1.683 121.370 119.600 0.145 0.000 2.974 92 M HA 0.523 5.008 4.480 0.008 0.000 0.301 92 M C 0.479 177.005 176.300 0.376 0.000 1.409 92 M CA -0.415 54.996 55.300 0.185 0.000 1.515 92 M CB 0.041 32.709 32.600 0.113 0.000 1.163 92 M HN 0.577 nan 8.290 nan 0.000 0.520 93 V N 0.637 120.771 119.914 0.367 0.000 3.141 93 V HA 1.128 5.252 4.120 0.008 0.000 0.312 93 V C -0.306 175.830 176.094 0.069 0.000 1.157 93 V CA -0.449 62.016 62.300 0.275 0.000 1.041 93 V CB 1.588 33.472 31.823 0.100 0.000 1.071 93 V HN 0.631 nan 8.190 nan 0.000 0.441 94 G N 0.538 108.978 108.800 -0.600 0.000 2.682 94 G HA2 0.685 4.650 3.960 0.008 0.000 0.290 94 G HA3 0.685 4.650 3.960 0.008 0.000 0.290 94 G C -1.899 172.221 174.900 -1.299 0.000 1.425 94 G CA -0.846 43.679 45.100 -0.958 0.000 0.807 94 G HN 0.984 nan 8.290 nan 0.000 0.482 95 K N -0.644 119.293 120.400 -0.771 0.000 2.501 95 K HA 0.672 4.996 4.320 0.008 0.000 0.252 95 K C -1.998 174.392 176.600 -0.350 0.000 0.934 95 K CA -0.723 55.299 56.287 -0.441 0.000 0.797 95 K CB 2.930 35.298 32.500 -0.220 0.000 1.270 95 K HN 0.581 nan 8.250 nan 0.000 0.431 96 V N 2.755 122.575 119.914 -0.157 0.000 2.709 96 V HA 0.509 4.634 4.120 0.008 0.000 0.308 96 V C -1.322 174.715 176.094 -0.094 0.000 1.062 96 V CA -0.245 61.794 62.300 -0.435 0.000 0.901 96 V CB 2.267 33.803 31.823 -0.477 0.000 1.003 96 V HN 0.888 nan 8.190 nan 0.000 0.425 97 T N 6.012 120.495 114.554 -0.119 0.000 2.756 97 T HA 0.449 4.804 4.350 0.008 0.000 0.290 97 T C -0.408 174.310 174.700 0.030 0.000 0.985 97 T CA -0.219 61.892 62.100 0.017 0.000 0.955 97 T CB 1.171 70.042 68.868 0.006 0.000 0.930 97 T HN 0.506 nan 8.240 nan 0.000 0.451 98 V N 6.906 126.881 119.914 0.101 0.000 2.353 98 V HA 0.303 4.427 4.120 0.008 0.000 0.264 98 V C 0.635 176.772 176.094 0.071 0.000 1.049 98 V CA -0.770 61.573 62.300 0.071 0.000 0.896 98 V CB -0.349 31.536 31.823 0.104 0.000 1.025 98 V HN 0.893 nan 8.190 nan 0.000 0.475 99 N N 0.000 118.725 118.700 0.042 0.000 1.763 99 N HA 0.000 4.745 4.740 0.008 0.000 0.220 99 N CA 0.000 53.071 53.050 0.034 0.000 0.885 99 N CB 0.000 38.504 38.487 0.028 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667