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 1f93_1_D DATA FIRST_RESID 5 DATA SEQUENCE AHRLSAEERD QLLPNLRAVG WNELEGRDAI FKQFHFKDFN RAFGFXTRVA DATA SEQUENCE LQAEKLDHHP EWFNVYNKVH ITLSTHECAG LSERDINLAS FIEQVAVSXT 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.738 177.584 0.256 0.000 1.274 5 A CA 0.000 52.131 52.037 0.157 0.000 0.836 5 A CB 0.000 19.037 19.000 0.062 0.000 0.831 6 H N -0.908 118.158 119.070 -0.007 0.000 4.807 6 H HA -0.200 4.357 4.556 0.001 0.000 0.103 6 H C 0.572 175.895 175.328 -0.009 0.000 0.622 6 H CA 2.520 58.563 56.048 -0.008 0.000 1.203 6 H CB -0.769 28.986 29.762 -0.011 0.000 0.637 6 H HN 1.222 nan 8.280 nan 0.000 0.601 7 R N -0.008 120.554 120.500 0.103 0.000 1.052 7 R HA -0.167 4.173 4.340 0.000 0.000 0.427 7 R C -0.868 175.456 176.300 0.041 0.000 1.365 7 R CA 0.706 56.835 56.100 0.048 0.000 1.346 7 R CB -0.649 29.669 30.300 0.029 0.000 3.713 7 R HN 0.411 nan 8.270 nan 0.000 0.503 8 L N 4.044 125.276 121.223 0.015 0.000 2.825 8 L HA -0.068 4.272 4.340 0.000 0.000 0.278 8 L C 1.423 178.301 176.870 0.012 0.000 1.125 8 L CA 0.709 55.551 54.840 0.005 0.000 1.023 8 L CB 0.110 42.164 42.059 -0.008 0.000 1.377 8 L HN 0.578 nan 8.230 nan 0.000 0.471 9 S N 2.814 118.525 115.700 0.018 0.000 2.563 9 S HA 0.032 4.502 4.470 0.000 0.000 0.269 9 S C 1.499 176.105 174.600 0.011 0.000 1.364 9 S CA 0.236 58.447 58.200 0.019 0.000 1.010 9 S CB 1.048 64.259 63.200 0.019 0.000 0.877 9 S HN 0.693 nan 8.310 nan 0.000 0.549 10 A N 2.540 125.367 122.820 0.011 0.000 2.024 10 A HA -0.031 4.289 4.320 0.000 0.000 0.220 10 A C 2.246 179.833 177.584 0.006 0.000 1.164 10 A CA 2.253 54.295 52.037 0.009 0.000 0.643 10 A CB -1.778 17.228 19.000 0.009 0.000 0.806 10 A HN 1.108 nan 8.150 nan 0.000 0.451 11 E N 0.296 120.499 120.200 0.005 0.000 2.028 11 E HA -0.223 4.127 4.350 0.000 0.000 0.191 11 E C 1.778 178.377 176.600 -0.002 0.000 0.988 11 E CA 1.457 57.858 56.400 0.001 0.000 0.799 11 E CB -0.810 28.890 29.700 -0.000 0.000 0.755 11 E HN 0.847 nan 8.360 nan 0.000 0.447 12 E N 0.018 120.216 120.200 -0.004 0.000 2.077 12 E HA -0.233 4.117 4.350 0.000 0.000 0.193 12 E C 2.409 179.004 176.600 -0.009 0.000 0.989 12 E CA 1.541 57.936 56.400 -0.009 0.000 0.800 12 E CB -0.199 29.493 29.700 -0.013 0.000 0.746 12 E HN 0.538 nan 8.360 nan 0.000 0.452 13 R N 1.498 121.996 120.500 -0.004 0.000 2.105 13 R HA -0.150 4.190 4.340 0.000 0.000 0.239 13 R C 1.812 178.113 176.300 0.001 0.000 1.135 13 R CA 1.962 58.061 56.100 -0.002 0.000 0.967 13 R CB -0.794 29.509 30.300 0.006 0.000 0.861 13 R HN 0.102 nan 8.270 nan 0.000 0.442 14 D N -0.293 120.109 120.400 0.003 0.000 2.264 14 D HA -0.140 4.500 4.640 0.000 0.000 0.208 14 D C 1.456 177.757 176.300 0.002 0.000 0.966 14 D CA 1.722 55.725 54.000 0.005 0.000 0.864 14 D CB 0.269 41.072 40.800 0.005 0.000 0.933 14 D HN 0.632 nan 8.370 nan 0.000 0.499 15 Q N -0.432 119.367 119.800 -0.002 0.000 2.281 15 Q HA 0.268 4.608 4.340 0.000 0.000 0.215 15 Q C 1.914 177.909 176.000 -0.008 0.000 0.867 15 Q CA -0.074 55.726 55.803 -0.004 0.000 0.940 15 Q CB 0.194 28.928 28.738 -0.006 0.000 1.111 15 Q HN 0.327 nan 8.270 nan 0.000 0.513 16 L N -1.177 120.039 121.223 -0.013 0.000 2.653 16 L HA 0.222 4.562 4.340 0.000 0.000 0.230 16 L C 2.214 179.067 176.870 -0.027 0.000 1.055 16 L CA 0.399 55.225 54.840 -0.024 0.000 0.880 16 L CB 0.388 42.426 42.059 -0.035 0.000 1.195 16 L HN 0.403 nan 8.230 nan 0.000 0.492 17 L N 1.476 122.689 121.223 -0.016 0.000 2.056 17 L HA 0.051 4.391 4.340 0.000 0.000 0.207 17 L C -0.627 176.253 176.870 0.017 0.000 1.078 17 L CA 1.884 56.720 54.840 -0.006 0.000 0.749 17 L CB -1.383 40.683 42.059 0.011 0.000 0.901 17 L HN -0.020 nan 8.230 nan 0.000 0.433 18 P HA -0.184 nan 4.420 nan 0.000 0.215 18 P C 1.125 178.449 177.300 0.040 0.000 1.163 18 P CA 1.835 64.953 63.100 0.030 0.000 0.894 18 P CB -0.225 31.487 31.700 0.020 0.000 0.791 19 N N -0.938 117.780 118.700 0.029 0.000 2.205 19 N HA -0.111 4.629 4.740 0.000 0.000 0.186 19 N C 1.735 177.290 175.510 0.074 0.000 1.015 19 N CA 1.135 54.209 53.050 0.041 0.000 0.862 19 N CB -0.616 37.886 38.487 0.024 0.000 0.986 19 N HN 0.236 nan 8.380 nan 0.000 0.429 20 L N 0.384 121.644 121.223 0.062 0.000 2.102 20 L HA 0.032 4.372 4.340 0.000 0.000 0.202 20 L C 2.600 179.641 176.870 0.285 0.000 1.076 20 L CA 0.567 55.486 54.840 0.131 0.000 0.761 20 L CB -0.341 41.634 42.059 -0.140 0.000 0.921 20 L HN 0.026 nan 8.230 nan 0.000 0.444 21 R N 0.517 121.127 120.500 0.184 0.000 2.127 21 R HA -0.170 4.170 4.340 0.000 0.000 0.238 21 R C 2.279 178.652 176.300 0.121 0.000 1.134 21 R CA 1.245 57.449 56.100 0.174 0.000 0.975 21 R CB -0.197 30.171 30.300 0.113 0.000 0.865 21 R HN 0.360 nan 8.270 nan 0.000 0.447 22 A N 0.261 123.142 122.820 0.100 0.000 1.849 22 A HA -0.186 4.134 4.320 0.000 0.000 0.217 22 A C 2.168 179.787 177.584 0.059 0.000 1.202 22 A CA 2.039 54.116 52.037 0.066 0.000 0.629 22 A CB -0.993 18.042 19.000 0.058 0.000 0.834 22 A HN 0.188 nan 8.150 nan 0.000 0.447 23 V N -1.199 118.770 119.914 0.092 0.000 2.215 23 V HA -0.028 4.092 4.120 0.000 0.000 0.246 23 V C 2.178 178.257 176.094 -0.025 0.000 1.047 23 V CA 2.294 64.628 62.300 0.056 0.000 0.999 23 V CB -1.206 30.694 31.823 0.129 0.000 0.635 23 V HN 0.878 nan 8.190 nan 0.000 0.450 24 G N -3.409 105.363 108.800 -0.046 0.000 4.189 24 G HA2 0.098 4.058 3.960 0.000 0.000 0.220 24 G HA3 0.098 4.058 3.960 0.000 0.000 0.220 24 G C -0.465 174.289 174.900 -0.243 0.000 1.071 24 G CA -0.602 44.376 45.100 -0.204 0.000 0.854 24 G HN 0.331 nan 8.290 nan 0.000 0.426 25 W N 2.002 123.261 121.300 -0.069 0.000 2.218 25 W HA 0.615 5.275 4.660 -0.000 0.000 0.326 25 W C 0.123 176.645 176.519 0.004 0.000 1.276 25 W CA -0.146 57.178 57.345 -0.035 0.000 1.210 25 W CB 0.710 30.183 29.460 0.023 0.000 1.143 25 W HN -0.099 nan 8.180 nan 0.000 0.563 26 N N 1.516 120.382 118.700 0.277 0.000 2.284 26 N HA 0.162 4.902 4.740 0.000 0.000 0.289 26 N C -1.357 174.303 175.510 0.249 0.000 1.179 26 N CA -0.997 52.181 53.050 0.214 0.000 0.774 26 N CB 1.949 40.532 38.487 0.160 0.000 1.548 26 N HN 0.366 nan 8.380 nan 0.000 0.473 27 E N 0.921 121.226 120.200 0.174 0.000 2.331 27 E HA 0.337 4.687 4.350 0.000 0.000 0.272 27 E C -0.518 176.159 176.600 0.129 0.000 1.036 27 E CA -0.389 56.099 56.400 0.148 0.000 0.864 27 E CB 0.701 30.460 29.700 0.098 0.000 1.035 27 E HN 0.379 nan 8.360 nan 0.000 0.408 28 L N 2.817 124.108 121.223 0.114 0.000 2.466 28 L HA 0.228 4.568 4.340 0.000 0.000 0.257 28 L C 0.107 176.998 176.870 0.035 0.000 1.189 28 L CA -0.459 54.420 54.840 0.064 0.000 0.813 28 L CB 0.659 42.742 42.059 0.041 0.000 1.118 28 L HN 0.633 nan 8.230 nan 0.000 0.471 29 E N 0.157 120.364 120.200 0.010 0.000 2.200 29 E HA 0.361 4.711 4.350 0.000 0.000 0.283 29 E C 0.670 177.268 176.600 -0.003 0.000 1.015 29 E CA 0.381 56.784 56.400 0.004 0.000 0.819 29 E CB 1.125 30.822 29.700 -0.005 0.000 1.081 29 E HN 0.722 nan 8.360 nan 0.000 0.397 30 G N 2.992 111.792 108.800 0.001 0.000 2.168 30 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 30 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 30 G C 0.256 175.153 174.900 -0.005 0.000 0.977 30 G CA 0.643 45.741 45.100 -0.004 0.000 0.659 30 G HN 0.475 nan 8.290 nan 0.000 0.533 31 R N -0.023 120.477 120.500 0.001 0.000 2.564 31 R HA 0.408 4.748 4.340 0.000 0.000 0.284 31 R C -1.753 174.558 176.300 0.018 0.000 1.031 31 R CA -0.796 55.305 56.100 0.001 0.000 0.904 31 R CB 1.079 31.375 30.300 -0.006 0.000 1.199 31 R HN 0.031 nan 8.270 nan 0.000 0.443 32 D N 3.040 123.449 120.400 0.014 0.000 2.470 32 D HA 0.416 5.056 4.640 0.000 0.000 0.226 32 D C -1.365 174.961 176.300 0.043 0.000 1.196 32 D CA 0.475 54.491 54.000 0.027 0.000 0.979 32 D CB 0.632 41.443 40.800 0.018 0.000 1.059 32 D HN 0.641 nan 8.370 nan 0.000 0.515 33 A N 2.907 125.770 122.820 0.070 0.000 2.601 33 A HA 0.598 4.918 4.320 0.000 0.000 0.291 33 A C -0.887 176.797 177.584 0.167 0.000 1.075 33 A CA -0.888 51.214 52.037 0.109 0.000 0.671 33 A CB 0.768 19.833 19.000 0.108 0.000 1.277 33 A HN 0.439 nan 8.150 nan 0.000 0.417 34 I N -1.576 119.133 120.570 0.231 0.000 2.648 34 I HA 0.975 5.145 4.170 0.000 0.000 0.304 34 I C -0.838 175.634 176.117 0.592 0.000 1.009 34 I CA -0.791 60.725 61.300 0.360 0.000 1.114 34 I CB 1.891 40.062 38.000 0.286 0.000 1.293 34 I HN 0.737 nan 8.210 nan 0.000 0.449 35 F N 3.525 123.735 119.950 0.434 0.000 2.626 35 F HA 0.864 5.391 4.527 0.001 0.000 0.311 35 F C -1.032 174.786 175.800 0.031 0.000 1.088 35 F CA -0.160 58.022 58.000 0.303 0.000 0.949 35 F CB 1.731 40.827 39.000 0.160 0.000 1.322 35 F HN 0.895 nan 8.300 nan 0.000 0.461 36 K N 3.570 123.079 120.400 -1.485 0.000 2.575 36 K HA 0.476 4.796 4.320 0.000 0.000 0.255 36 K C -1.741 174.034 176.600 -1.375 0.000 0.953 36 K CA -0.797 54.540 56.287 -1.583 0.000 0.840 36 K CB 1.133 32.471 32.500 -1.938 0.000 1.303 36 K HN 0.836 nan 8.250 nan 0.000 0.438 37 Q N 1.031 120.201 119.800 -1.051 0.000 2.261 37 Q HA 0.686 5.026 4.340 0.000 0.000 0.252 37 Q C -0.897 174.776 176.000 -0.544 0.000 0.915 37 Q CA -0.467 55.148 55.803 -0.312 0.000 0.915 37 Q CB 0.757 29.506 28.738 0.019 0.000 1.204 37 Q HN 0.588 nan 8.270 nan 0.000 0.421 38 F N 1.101 120.961 119.950 -0.150 0.000 2.522 38 F HA 0.338 4.865 4.527 -0.000 0.000 0.324 38 F C 0.152 175.735 175.800 -0.360 0.000 1.077 38 F CA -0.774 57.008 58.000 -0.364 0.000 0.944 38 F CB 1.623 40.370 39.000 -0.422 0.000 1.175 38 F HN 0.507 nan 8.300 nan 0.000 0.468 39 H N 3.206 121.941 119.070 -0.558 0.000 2.667 39 H HA 0.525 5.081 4.556 -0.000 0.000 0.353 39 H C -1.956 172.915 175.328 -0.761 0.000 1.072 39 H CA -0.906 54.881 56.048 -0.435 0.000 1.214 39 H CB 1.299 30.924 29.762 -0.228 0.000 1.600 39 H HN 0.507 nan 8.280 nan 0.000 0.527 40 F N 2.204 121.770 119.950 -0.640 0.000 2.740 40 F HA 0.324 4.850 4.527 -0.000 0.000 0.357 40 F C 1.831 177.277 175.800 -0.589 0.000 1.141 40 F CA -0.975 56.732 58.000 -0.489 0.000 1.044 40 F CB 1.176 39.978 39.000 -0.331 0.000 1.430 40 F HN 0.451 nan 8.300 nan 0.000 0.518 41 K N -0.570 119.778 120.400 -0.087 0.000 2.103 41 K HA -0.062 4.258 4.320 0.000 0.000 0.204 41 K C -0.725 175.802 176.600 -0.121 0.000 1.052 41 K CA 1.749 57.987 56.287 -0.082 0.000 0.945 41 K CB -0.039 32.461 32.500 -0.000 0.000 0.722 41 K HN 0.798 nan 8.250 nan 0.000 0.443 42 D N -3.510 116.774 120.400 -0.193 0.000 2.677 42 D HA -0.003 4.637 4.640 0.000 0.000 0.298 42 D C 0.345 176.370 176.300 -0.458 0.000 1.250 42 D CA -0.758 53.013 54.000 -0.381 0.000 0.888 42 D CB -0.236 40.480 40.800 -0.140 0.000 1.397 42 D HN -0.126 nan 8.370 nan 0.000 0.461 43 F N 1.094 120.589 119.950 -0.759 0.000 2.095 43 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 43 F C 1.630 177.306 175.800 -0.207 0.000 1.104 43 F CA 1.861 59.600 58.000 -0.436 0.000 1.232 43 F CB -0.479 38.374 39.000 -0.245 0.000 0.987 43 F HN 0.267 nan 8.300 nan 0.000 0.475 44 N N 0.691 119.279 118.700 -0.186 0.000 2.036 44 N HA -0.214 4.526 4.740 0.000 0.000 0.195 44 N C 1.974 177.320 175.510 -0.273 0.000 1.037 44 N CA 1.594 54.520 53.050 -0.205 0.000 0.855 44 N CB -0.512 37.940 38.487 -0.059 0.000 1.033 44 N HN 0.298 nan 8.380 nan 0.000 0.423 45 R N 1.089 121.436 120.500 -0.255 0.000 2.073 45 R HA 0.027 4.367 4.340 0.000 0.000 0.234 45 R C 2.267 178.223 176.300 -0.572 0.000 1.134 45 R CA 1.121 57.041 56.100 -0.300 0.000 0.952 45 R CB -1.172 29.022 30.300 -0.176 0.000 0.850 45 R HN 0.265 nan 8.270 nan 0.000 0.433 46 A N 0.505 122.960 122.820 -0.609 0.000 1.892 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 2.094 179.321 177.584 -0.595 0.000 1.188 46 A CA 1.526 53.136 52.037 -0.713 0.000 0.631 46 A CB -0.766 18.013 19.000 -0.368 0.000 0.822 46 A HN 0.309 nan 8.150 nan 0.000 0.447 47 F N 0.604 120.083 119.950 -0.784 0.000 2.456 47 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 47 F C 2.275 177.812 175.800 -0.438 0.000 1.104 47 F CA 0.810 58.395 58.000 -0.692 0.000 1.435 47 F CB -0.301 38.134 39.000 -0.941 0.000 1.078 47 F HN 0.229 nan 8.300 nan 0.000 0.546 48 G N 0.099 108.716 108.800 -0.304 0.000 2.402 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 48 G C 0.840 175.582 174.900 -0.263 0.000 1.162 48 G CA 0.208 45.176 45.100 -0.219 0.000 0.777 48 G HN 0.277 nan 8.290 nan 0.000 0.539 52 R N 1.236 121.643 120.500 -0.155 0.000 2.080 52 R HA -0.009 4.331 4.340 0.000 0.000 0.236 52 R C 2.247 178.552 176.300 0.008 0.000 1.137 52 R CA 1.706 57.790 56.100 -0.027 0.000 0.943 52 R CB -0.767 29.538 30.300 0.008 0.000 0.846 52 R HN 0.208 nan 8.270 nan 0.000 0.431 53 V N 1.311 121.161 119.914 -0.106 0.000 2.392 53 V HA -0.274 3.846 4.120 0.000 0.000 0.249 53 V C 2.495 178.495 176.094 -0.157 0.000 1.059 53 V CA 1.968 64.202 62.300 -0.110 0.000 1.051 53 V CB -0.802 30.872 31.823 -0.247 0.000 0.658 53 V HN 0.441 nan 8.190 nan 0.000 0.455 54 A N -0.230 122.565 122.820 -0.041 0.000 1.902 54 A HA -0.166 4.154 4.320 0.000 0.000 0.217 54 A C 2.221 179.745 177.584 -0.100 0.000 1.181 54 A CA 1.828 53.857 52.037 -0.015 0.000 0.623 54 A CB -0.530 18.518 19.000 0.081 0.000 0.818 54 A HN 0.506 nan 8.150 nan 0.000 0.443 55 L N -1.106 120.050 121.223 -0.112 0.000 2.046 55 L HA -0.235 4.106 4.340 0.000 0.000 0.208 55 L C 2.858 179.582 176.870 -0.244 0.000 1.077 55 L CA 1.755 56.519 54.840 -0.128 0.000 0.747 55 L CB -0.395 41.616 42.059 -0.081 0.000 0.896 55 L HN 0.505 nan 8.230 nan 0.000 0.432 56 Q N 0.164 119.704 119.800 -0.434 0.000 2.123 56 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 56 Q C 2.163 177.878 176.000 -0.475 0.000 0.966 56 Q CA 1.707 57.090 55.803 -0.700 0.000 0.845 56 Q CB -0.173 27.599 28.738 -1.609 0.000 0.907 56 Q HN 0.409 nan 8.270 nan 0.000 0.439 57 A N 0.481 123.058 122.820 -0.404 0.000 1.940 57 A HA -0.247 4.073 4.320 0.000 0.000 0.219 57 A C 2.022 179.354 177.584 -0.419 0.000 1.176 57 A CA 1.731 53.509 52.037 -0.431 0.000 0.631 57 A CB -0.726 18.023 19.000 -0.420 0.000 0.814 57 A HN 0.643 nan 8.150 nan 0.000 0.446 58 E N 0.081 120.137 120.200 -0.240 0.000 2.047 58 E HA -0.208 4.142 4.350 0.000 0.000 0.191 58 E C 1.884 178.401 176.600 -0.140 0.000 0.987 58 E CA 1.386 57.712 56.400 -0.124 0.000 0.799 58 E CB -0.140 29.526 29.700 -0.056 0.000 0.752 58 E HN 0.623 nan 8.360 nan 0.000 0.449 59 K N 0.129 120.427 120.400 -0.170 0.000 2.147 59 K HA -0.106 4.214 4.320 0.000 0.000 0.205 59 K C 2.098 178.612 176.600 -0.144 0.000 1.049 59 K CA 1.135 57.335 56.287 -0.145 0.000 0.936 59 K CB -0.036 32.363 32.500 -0.168 0.000 0.722 59 K HN 0.256 nan 8.250 nan 0.000 0.446 60 L N 0.066 121.175 121.223 -0.190 0.000 2.509 60 L HA 0.020 4.360 4.340 0.000 0.000 0.222 60 L C 0.246 177.037 176.870 -0.132 0.000 1.123 60 L CA 0.109 54.856 54.840 -0.155 0.000 0.856 60 L CB -0.287 41.675 42.059 -0.160 0.000 0.985 60 L HN 0.259 nan 8.230 nan 0.000 0.456 61 D N -0.175 120.117 120.400 -0.180 0.000 2.837 61 D HA -0.290 4.350 4.640 0.000 0.000 0.230 61 D C -0.014 176.202 176.300 -0.140 0.000 1.152 61 D CA 0.761 54.687 54.000 -0.124 0.000 0.736 61 D CB -0.902 39.889 40.800 -0.014 0.000 1.084 61 D HN 0.473 nan 8.370 nan 0.000 0.429 62 H N -0.592 118.171 119.070 -0.511 0.000 2.667 62 H HA 0.607 5.163 4.556 -0.000 0.000 0.353 62 H C -1.020 173.914 175.328 -0.657 0.000 1.072 62 H CA -0.650 55.169 56.048 -0.381 0.000 1.214 62 H CB 0.859 30.486 29.762 -0.225 0.000 1.600 62 H HN 0.197 nan 8.280 nan 0.000 0.527 63 H N 4.198 122.963 119.070 -0.508 0.000 2.622 63 H HA 0.395 4.951 4.556 -0.000 0.000 0.363 63 H C -2.227 172.761 175.328 -0.566 0.000 1.151 63 H CA -1.878 53.884 56.048 -0.478 0.000 1.184 63 H CB 1.307 30.885 29.762 -0.308 0.000 1.643 63 H HN 0.525 nan 8.280 nan 0.000 0.531 64 P HA 0.161 nan 4.420 nan 0.000 0.278 64 P C -0.747 176.335 177.300 -0.363 0.000 1.258 64 P CA -0.639 62.175 63.100 -0.477 0.000 0.811 64 P CB 1.410 32.697 31.700 -0.687 0.000 1.063 65 E N 1.182 121.347 120.200 -0.058 0.000 2.070 65 E HA 0.241 4.591 4.350 0.000 0.000 0.261 65 E C -0.892 175.921 176.600 0.355 0.000 0.926 65 E CA -0.461 56.020 56.400 0.135 0.000 0.760 65 E CB 0.304 30.106 29.700 0.170 0.000 1.133 65 E HN 0.371 nan 8.360 nan 0.000 0.420 66 W N 3.304 124.751 121.300 0.245 0.000 2.761 66 W HA 0.597 5.257 4.660 -0.000 0.000 0.340 66 W C -1.567 175.169 176.519 0.362 0.000 1.072 66 W CA -2.279 55.253 57.345 0.312 0.000 1.215 66 W CB -0.162 29.445 29.460 0.245 0.000 1.420 66 W HN 0.247 nan 8.180 nan 0.000 0.519 67 F N 3.685 123.891 119.950 0.427 0.000 2.507 67 F HA 0.514 5.041 4.527 0.001 0.000 0.325 67 F C -0.991 174.900 175.800 0.152 0.000 1.116 67 F CA -0.742 57.419 58.000 0.269 0.000 0.930 67 F CB 1.426 40.620 39.000 0.323 0.000 1.146 67 F HN 0.489 nan 8.300 nan 0.000 0.447 68 N N 4.507 122.898 118.700 -0.515 0.000 2.314 68 N HA 0.625 5.365 4.740 0.000 0.000 0.294 68 N C -2.176 173.010 175.510 -0.540 0.000 1.029 68 N CA -0.501 52.289 53.050 -0.434 0.000 0.845 68 N CB 2.175 40.531 38.487 -0.218 0.000 1.321 68 N HN 0.358 nan 8.380 nan 0.000 0.481 69 V N 5.706 125.428 119.914 -0.321 0.000 2.439 69 V HA 0.330 4.450 4.120 0.000 0.000 0.277 69 V C -0.209 175.959 176.094 0.123 0.000 1.008 69 V CA -0.457 61.764 62.300 -0.130 0.000 0.846 69 V CB -0.339 31.440 31.823 -0.074 0.000 1.031 69 V HN 0.897 nan 8.190 nan 0.000 0.441 70 Y N 4.822 125.144 120.300 0.037 0.000 2.819 70 Y HA -0.452 4.098 4.550 -0.000 0.000 0.471 70 Y C 1.748 177.766 175.900 0.197 0.000 1.148 70 Y CA 2.621 60.801 58.100 0.134 0.000 2.713 70 Y CB -0.727 37.761 38.460 0.047 0.000 1.168 70 Y HN 0.740 nan 8.280 nan 0.000 0.618 71 N N 1.830 120.453 118.700 -0.129 0.000 2.280 71 N HA 0.198 4.938 4.740 0.000 0.000 0.192 71 N C -0.012 175.492 175.510 -0.011 0.000 1.109 71 N CA 0.875 53.802 53.050 -0.204 0.000 0.855 71 N CB 0.061 38.356 38.487 -0.319 0.000 0.974 71 N HN 0.779 nan 8.380 nan 0.000 0.482 72 K N 0.709 121.121 120.400 0.019 0.000 2.159 72 K HA 0.655 4.975 4.320 0.000 0.000 0.266 72 K C -0.823 175.694 176.600 -0.138 0.000 0.975 72 K CA -0.682 55.580 56.287 -0.041 0.000 0.865 72 K CB 1.709 34.190 32.500 -0.032 0.000 1.087 72 K HN 0.071 nan 8.250 nan 0.000 0.446 73 V N 4.732 124.600 119.914 -0.076 0.000 2.447 73 V HA 0.307 4.427 4.120 0.000 0.000 0.292 73 V C -1.055 175.149 176.094 0.182 0.000 1.021 73 V CA -1.118 61.217 62.300 0.059 0.000 0.850 73 V CB 1.063 33.079 31.823 0.322 0.000 1.005 73 V HN 0.945 nan 8.190 nan 0.000 0.426 74 H N 5.300 124.664 119.070 0.490 0.000 2.552 74 H HA 0.609 5.165 4.556 0.000 0.000 0.311 74 H C -0.399 175.331 175.328 0.671 0.000 1.071 74 H CA -0.482 55.916 56.048 0.584 0.000 1.307 74 H CB 1.707 31.923 29.762 0.756 0.000 1.416 74 H HN 0.502 nan 8.280 nan 0.000 0.464 75 I N 2.420 123.394 120.570 0.674 0.000 2.474 75 I HA 0.246 4.416 4.170 0.000 0.000 0.294 75 I C 0.117 176.658 176.117 0.706 0.000 1.005 75 I CA -0.454 61.246 61.300 0.666 0.000 1.113 75 I CB 1.978 40.372 38.000 0.656 0.000 1.289 75 I HN 0.355 nan 8.210 nan 0.000 0.436 76 T N 6.856 121.768 114.554 0.597 0.000 2.841 76 T HA 0.640 4.990 4.350 0.000 0.000 0.285 76 T C -0.471 174.433 174.700 0.341 0.000 0.991 76 T CA -0.481 61.929 62.100 0.518 0.000 0.966 76 T CB 1.315 70.404 68.868 0.368 0.000 0.962 76 T HN 0.277 nan 8.240 nan 0.000 0.438 77 L N 2.303 123.722 121.223 0.327 0.000 2.362 77 L HA 0.910 5.250 4.340 0.000 0.000 0.271 77 L C 0.118 177.085 176.870 0.161 0.000 1.002 77 L CA -0.592 54.361 54.840 0.189 0.000 0.818 77 L CB 2.059 44.206 42.059 0.146 0.000 1.298 77 L HN 0.714 nan 8.230 nan 0.000 0.420 78 S N 0.290 116.083 115.700 0.155 0.000 2.655 78 S HA 0.510 4.980 4.470 0.000 0.000 0.263 78 S C -1.541 173.180 174.600 0.202 0.000 1.091 78 S CA -0.147 58.136 58.200 0.140 0.000 0.865 78 S CB 1.764 65.014 63.200 0.082 0.000 1.146 78 S HN 0.774 nan 8.310 nan 0.000 0.482 79 T N 0.290 114.939 114.554 0.157 0.000 2.949 79 T HA 0.579 4.929 4.350 0.000 0.000 0.300 79 T C 0.486 175.279 174.700 0.156 0.000 0.988 79 T CA -0.283 61.942 62.100 0.209 0.000 0.993 79 T CB 1.072 70.033 68.868 0.155 0.000 0.984 79 T HN 0.617 nan 8.240 nan 0.000 0.442 80 H N 2.793 121.906 119.070 0.072 0.000 2.287 80 H HA -0.101 4.455 4.556 -0.000 0.000 0.292 80 H C 1.481 176.831 175.328 0.037 0.000 1.068 80 H CA 2.804 58.880 56.048 0.047 0.000 1.192 80 H CB -0.228 29.558 29.762 0.041 0.000 1.360 80 H HN 0.884 nan 8.280 nan 0.000 0.516 81 E N -0.180 120.137 120.200 0.194 0.000 3.577 81 E HA -0.030 4.320 4.350 0.000 0.000 0.247 81 E C 0.439 177.079 176.600 0.066 0.000 1.411 81 E CA 0.665 57.127 56.400 0.103 0.000 1.373 81 E CB -0.704 29.044 29.700 0.080 0.000 1.235 81 E HN 0.467 nan 8.360 nan 0.000 0.416 82 C N -0.458 118.875 119.300 0.055 0.000 5.451 82 C HA 0.399 4.859 4.460 0.000 0.000 0.298 82 C C 0.110 175.111 174.990 0.019 0.000 1.558 82 C CA 0.583 59.618 59.018 0.029 0.000 1.977 82 C CB -0.756 27.005 27.740 0.035 0.000 1.744 82 C HN 1.149 nan 8.230 nan 0.000 0.460 83 A N 0.394 123.225 122.820 0.020 0.000 2.303 83 A HA 0.349 4.669 4.320 0.000 0.000 0.286 83 A C 1.200 178.786 177.584 0.002 0.000 1.429 83 A CA 2.104 54.136 52.037 -0.008 0.000 0.738 83 A CB -1.562 17.428 19.000 -0.016 0.000 1.149 83 A HN 2.763 nan 8.150 nan 0.000 0.364 84 G N -1.145 107.665 108.800 0.016 0.000 2.345 84 G HA2 0.524 4.484 3.960 0.000 0.000 0.285 84 G HA3 0.524 4.484 3.960 0.000 0.000 0.285 84 G C -0.687 174.233 174.900 0.033 0.000 1.297 84 G CA -0.527 44.587 45.100 0.024 0.000 0.875 84 G HN 1.205 nan 8.290 nan 0.000 0.506 85 L N 0.783 122.020 121.223 0.024 0.000 2.397 85 L HA 0.648 4.989 4.340 0.000 0.000 0.271 85 L C 0.599 177.463 176.870 -0.010 0.000 1.148 85 L CA -0.170 54.676 54.840 0.010 0.000 0.825 85 L CB 1.234 43.294 42.059 0.002 0.000 1.117 85 L HN 0.552 nan 8.230 nan 0.000 0.456 86 S N -0.293 115.382 115.700 -0.042 0.000 2.776 86 S HA 0.383 4.853 4.470 0.000 0.000 0.292 86 S C 0.156 174.691 174.600 -0.108 0.000 1.187 86 S CA -0.220 57.940 58.200 -0.065 0.000 0.834 86 S CB 1.524 64.682 63.200 -0.069 0.000 1.199 86 S HN 0.633 nan 8.310 nan 0.000 0.514 87 E N 0.223 120.358 120.200 -0.108 0.000 2.888 87 E HA 0.241 4.591 4.350 0.000 0.000 0.271 87 E C 0.647 177.142 176.600 -0.176 0.000 1.527 87 E CA 0.362 56.692 56.400 -0.117 0.000 1.700 87 E CB -0.846 28.800 29.700 -0.090 0.000 1.410 87 E HN 0.488 nan 8.360 nan 0.000 0.445 88 R N -1.435 118.916 120.500 -0.249 0.000 2.834 88 R HA -0.002 4.338 4.340 0.000 0.000 0.129 88 R C 1.441 177.567 176.300 -0.290 0.000 0.870 88 R CA 0.362 56.230 56.100 -0.385 0.000 1.989 88 R CB 0.128 29.959 30.300 -0.782 0.000 1.647 88 R HN 0.394 nan 8.270 nan 0.000 0.512 89 D N 1.529 121.803 120.400 -0.210 0.000 2.117 89 D HA -0.112 4.528 4.640 0.000 0.000 0.198 89 D C 1.546 177.779 176.300 -0.111 0.000 0.982 89 D CA 1.320 55.311 54.000 -0.014 0.000 0.828 89 D CB 0.287 41.096 40.800 0.015 0.000 0.967 89 D HN 0.028 nan 8.370 nan 0.000 0.464 90 I N 1.942 122.432 120.570 -0.133 0.000 2.226 90 I HA -0.220 3.950 4.170 0.000 0.000 0.245 90 I C 2.328 178.374 176.117 -0.118 0.000 1.100 90 I CA 0.749 61.957 61.300 -0.153 0.000 1.374 90 I CB -0.765 37.168 38.000 -0.112 0.000 1.057 90 I HN 0.051 nan 8.210 nan 0.000 0.413 91 N N 0.399 119.046 118.700 -0.088 0.000 2.025 91 N HA -0.202 4.538 4.740 0.000 0.000 0.194 91 N C 1.963 177.467 175.510 -0.010 0.000 1.044 91 N CA 1.392 54.412 53.050 -0.049 0.000 0.851 91 N CB -0.708 37.737 38.487 -0.069 0.000 1.036 91 N HN 0.205 nan 8.380 nan 0.000 0.422 92 L N 1.464 122.676 121.223 -0.018 0.000 2.042 92 L HA -0.073 4.267 4.340 0.000 0.000 0.210 92 L C 2.238 179.140 176.870 0.054 0.000 1.076 92 L CA 1.544 56.392 54.840 0.013 0.000 0.749 92 L CB -0.970 41.103 42.059 0.024 0.000 0.893 92 L HN 0.152 nan 8.230 nan 0.000 0.432 93 A N -1.651 121.121 122.820 -0.081 0.000 1.902 93 A HA -0.202 4.118 4.320 0.000 0.000 0.217 93 A C 2.405 180.002 177.584 0.021 0.000 1.181 93 A CA 2.021 53.935 52.037 -0.204 0.000 0.623 93 A CB -0.976 17.545 19.000 -0.798 0.000 0.818 93 A HN 0.517 nan 8.150 nan 0.000 0.443 94 S N -1.231 114.470 115.700 0.001 0.000 2.368 94 S HA -0.145 4.325 4.470 0.000 0.000 0.225 94 S C 1.668 176.349 174.600 0.135 0.000 1.030 94 S CA 1.533 59.773 58.200 0.066 0.000 0.999 94 S CB -0.501 62.720 63.200 0.035 0.000 0.844 94 S HN 0.634 nan 8.310 nan 0.000 0.459 95 F N 2.101 122.064 119.950 0.023 0.000 2.171 95 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 95 F C 1.818 177.659 175.800 0.067 0.000 1.090 95 F CA 0.999 59.014 58.000 0.025 0.000 1.293 95 F CB -0.326 38.664 39.000 -0.018 0.000 1.013 95 F HN 0.113 nan 8.300 nan 0.000 0.486 96 I N 0.163 120.936 120.570 0.339 0.000 2.286 96 I HA -0.256 3.914 4.170 0.000 0.000 0.248 96 I C 2.246 178.539 176.117 0.295 0.000 1.115 96 I CA 1.209 62.697 61.300 0.313 0.000 1.392 96 I CB -0.480 37.781 38.000 0.435 0.000 1.065 96 I HN 0.137 nan 8.210 nan 0.000 0.418 97 E N 0.589 120.981 120.200 0.319 0.000 2.106 97 E HA -0.235 4.115 4.350 0.000 0.000 0.192 97 E C 2.463 179.140 176.600 0.128 0.000 0.984 97 E CA 1.578 58.160 56.400 0.304 0.000 0.806 97 E CB -0.361 29.528 29.700 0.314 0.000 0.750 97 E HN 0.658 nan 8.360 nan 0.000 0.458 98 Q N 0.793 120.585 119.800 -0.013 0.000 2.124 98 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 98 Q C 2.438 178.355 176.000 -0.137 0.000 0.977 98 Q CA 1.792 57.519 55.803 -0.126 0.000 0.850 98 Q CB -0.960 27.600 28.738 -0.297 0.000 0.901 98 Q HN 0.204 nan 8.270 nan 0.000 0.429 99 V N 0.488 120.302 119.914 -0.167 0.000 2.346 99 V HA -0.040 4.080 4.120 0.000 0.000 0.244 99 V C 2.803 178.993 176.094 0.160 0.000 1.037 99 V CA 1.332 63.604 62.300 -0.047 0.000 1.029 99 V CB -1.000 30.795 31.823 -0.046 0.000 0.663 99 V HN 0.750 nan 8.190 nan 0.000 0.454 100 A N 1.396 124.373 122.820 0.261 0.000 1.848 100 A HA -0.251 4.069 4.320 0.000 0.000 0.217 100 A C 2.438 180.118 177.584 0.159 0.000 1.220 100 A CA 3.351 55.525 52.037 0.227 0.000 0.645 100 A CB -1.304 17.849 19.000 0.254 0.000 0.842 100 A HN 0.752 nan 8.150 nan 0.000 0.451 101 V N -0.738 119.252 119.914 0.126 0.000 2.277 101 V HA -0.249 3.871 4.120 0.000 0.000 0.255 101 V C 1.649 177.781 176.094 0.064 0.000 1.074 101 V CA 2.252 64.599 62.300 0.078 0.000 1.058 101 V CB -2.158 29.701 31.823 0.061 0.000 0.656 101 V HN 0.941 nan 8.190 nan 0.000 0.449 104 T N 0.000 114.596 114.554 0.069 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.133 62.100 0.055 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658