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 2wdm_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.573 174.600 -0.045 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 5 L N 1.601 122.799 121.223 -0.043 0.000 0.590 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.356 5 L C 0.568 177.449 176.870 0.019 0.000 1.004 5 L CA 1.352 56.196 54.840 0.006 0.000 1.223 5 L CB -0.385 41.712 42.059 0.065 0.000 0.012 5 L HN 0.651 nan 8.230 nan 0.000 0.094 6 K N -0.634 119.782 120.400 0.027 0.000 2.195 6 K HA 0.125 4.445 4.320 -0.000 0.000 0.153 6 K C 0.230 176.845 176.600 0.024 0.000 1.989 6 K CA 0.190 56.490 56.287 0.022 0.000 1.067 6 K CB 0.497 33.004 32.500 0.011 0.000 1.964 6 K HN 0.459 nan 8.250 nan 0.000 0.482 7 K N 1.206 121.623 120.400 0.029 0.000 3.301 7 K HA 0.589 4.909 4.320 -0.000 0.000 0.170 7 K C -0.550 176.074 176.600 0.041 0.000 1.061 7 K CA 0.307 56.610 56.287 0.028 0.000 0.807 7 K CB 1.543 34.056 32.500 0.020 0.000 0.889 7 K HN 0.484 nan 8.250 nan 0.000 0.564 8 G N -1.374 107.460 108.800 0.057 0.000 2.313 8 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 8 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 8 G C -0.962 174.013 174.900 0.125 0.000 1.356 8 G CA -0.632 44.519 45.100 0.085 0.000 0.833 8 G HN -0.066 nan 8.290 nan 0.000 0.552 9 V N 0.528 120.536 119.914 0.157 0.000 3.544 9 V HA 0.158 4.278 4.120 -0.000 0.000 0.298 9 V C 1.362 177.480 176.094 0.039 0.000 1.580 9 V CA 0.897 63.281 62.300 0.140 0.000 1.122 9 V CB -0.722 31.097 31.823 -0.007 0.000 0.951 9 V HN 1.954 nan 8.190 nan 0.000 0.448 10 F N -0.151 119.801 119.950 0.004 0.000 3.116 10 F HA -0.318 4.209 4.527 -0.000 0.000 0.290 10 F C 0.492 176.294 175.800 0.003 0.000 0.812 10 F CA 0.933 58.937 58.000 0.007 0.000 0.912 10 F CB -1.968 37.040 39.000 0.014 0.000 1.277 10 F HN 0.176 nan 8.300 nan 0.000 0.411 11 V N 3.774 123.325 119.914 -0.605 0.000 2.506 11 V HA 0.001 4.121 4.120 -0.000 0.000 0.296 11 V C 0.776 176.718 176.094 -0.253 0.000 1.004 11 V CA -0.173 61.819 62.300 -0.512 0.000 1.150 11 V CB -0.274 31.318 31.823 -0.386 0.000 0.911 11 V HN 0.329 nan 8.190 nan 0.000 0.476 12 D N 5.155 125.417 120.400 -0.230 0.000 2.478 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 12 D C 0.722 176.847 176.300 -0.292 0.000 1.154 12 D CA 0.497 54.354 54.000 -0.239 0.000 0.874 12 D CB 1.020 41.607 40.800 -0.355 0.000 1.198 12 D HN 0.754 nan 8.370 nan 0.000 0.455 13 D N -0.599 119.670 120.400 -0.219 0.000 2.183 13 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 13 D C 1.306 177.544 176.300 -0.102 0.000 0.962 13 D CA 0.660 54.592 54.000 -0.113 0.000 0.849 13 D CB -0.109 40.694 40.800 0.006 0.000 0.978 13 D HN 0.530 nan 8.370 nan 0.000 0.488 14 H N 0.570 119.640 119.070 0.000 0.000 2.601 14 H HA -0.010 4.546 4.556 -0.000 0.000 0.289 14 H C 0.743 176.070 175.328 -0.002 0.000 1.102 14 H CA 0.449 56.499 56.048 0.003 0.000 1.214 14 H CB -0.058 29.715 29.762 0.019 0.000 1.306 14 H HN 0.178 nan 8.280 nan 0.000 0.635 15 L N -0.588 120.572 121.223 -0.104 0.000 2.738 15 L HA 0.037 4.377 4.340 -0.000 0.000 0.175 15 L C 2.285 179.100 176.870 -0.092 0.000 1.125 15 L CA -0.034 54.748 54.840 -0.097 0.000 0.857 15 L CB -1.127 40.846 42.059 -0.144 0.000 1.300 15 L HN 0.155 nan 8.230 nan 0.000 0.499 16 L N 1.031 122.196 121.223 -0.097 0.000 2.010 16 L HA -0.253 4.087 4.340 -0.000 0.000 0.219 16 L C 2.632 179.467 176.870 -0.059 0.000 1.077 16 L CA 2.093 56.886 54.840 -0.077 0.000 0.773 16 L CB -0.921 41.098 42.059 -0.067 0.000 0.892 16 L HN 0.411 nan 8.230 nan 0.000 0.436 17 E N 0.043 120.220 120.200 -0.038 0.000 2.058 17 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 17 E C 2.126 178.706 176.600 -0.034 0.000 0.997 17 E CA 1.574 57.960 56.400 -0.022 0.000 0.801 17 E CB -0.041 29.659 29.700 -0.000 0.000 0.746 17 E HN 0.272 nan 8.360 nan 0.000 0.450 18 K N -0.165 120.212 120.400 -0.038 0.000 2.442 18 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 18 K C 1.471 177.999 176.600 -0.120 0.000 1.044 18 K CA 0.731 56.984 56.287 -0.055 0.000 0.948 18 K CB 0.260 32.737 32.500 -0.038 0.000 0.762 18 K HN 0.066 nan 8.250 nan 0.000 0.472 19 V N -0.241 119.591 119.914 -0.136 0.000 2.690 19 V HA -0.026 4.094 4.120 -0.000 0.000 0.240 19 V C 1.894 177.924 176.094 -0.106 0.000 1.078 19 V CA 0.639 62.810 62.300 -0.216 0.000 1.102 19 V CB -0.256 31.451 31.823 -0.194 0.000 0.800 19 V HN 0.165 nan 8.190 nan 0.000 0.479 20 L N 0.146 121.336 121.223 -0.056 0.000 2.083 20 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 20 L C 2.431 179.295 176.870 -0.010 0.000 1.083 20 L CA 1.749 56.577 54.840 -0.020 0.000 0.752 20 L CB -0.586 41.462 42.059 -0.017 0.000 0.899 20 L HN 0.423 nan 8.230 nan 0.000 0.433 21 E N -0.318 119.871 120.200 -0.019 0.000 2.170 21 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 21 E C 2.079 178.678 176.600 -0.002 0.000 0.981 21 E CA 0.392 56.788 56.400 -0.008 0.000 0.830 21 E CB 0.197 29.892 29.700 -0.009 0.000 0.775 21 E HN 0.309 nan 8.360 nan 0.000 0.470 22 L N 1.679 122.891 121.223 -0.018 0.000 2.418 22 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 22 L C 1.605 178.521 176.870 0.078 0.000 1.125 22 L CA 1.014 55.857 54.840 0.004 0.000 0.835 22 L CB -0.864 41.163 42.059 -0.052 0.000 0.953 22 L HN 0.223 nan 8.230 nan 0.000 0.454 23 N N 0.467 119.214 118.700 0.078 0.000 2.422 23 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 23 N C 0.873 176.427 175.510 0.073 0.000 1.080 23 N CA 0.405 53.543 53.050 0.146 0.000 0.893 23 N CB -0.158 38.430 38.487 0.169 0.000 0.973 23 N HN 0.061 nan 8.380 nan 0.000 0.456 24 A N 1.258 124.105 122.820 0.045 0.000 2.639 24 A HA 0.226 4.546 4.320 -0.000 0.000 0.295 24 A C 0.298 177.899 177.584 0.030 0.000 1.443 24 A CA -0.250 51.804 52.037 0.028 0.000 1.117 24 A CB -0.836 18.175 19.000 0.018 0.000 1.098 24 A HN 0.396 nan 8.150 nan 0.000 0.552 25 K N 0.953 121.370 120.400 0.028 0.000 3.423 25 K HA -0.161 4.159 4.320 -0.000 0.000 0.306 25 K C 0.713 177.331 176.600 0.031 0.000 1.331 25 K CA 0.557 56.858 56.287 0.022 0.000 0.905 25 K CB -2.070 30.440 32.500 0.017 0.000 1.332 25 K HN 2.112 nan 8.250 nan 0.000 0.473 26 G N 1.574 110.405 108.800 0.053 0.000 2.196 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 26 G C 0.342 175.285 174.900 0.072 0.000 0.832 26 G CA 1.130 46.279 45.100 0.082 0.000 1.246 26 G HN 0.414 nan 8.290 nan 0.000 0.383 27 E N 0.766 121.013 120.200 0.078 0.000 4.395 27 E HA 0.308 4.658 4.350 -0.000 0.000 0.464 27 E C 1.775 178.418 176.600 0.073 0.000 1.522 27 E CA -0.178 56.255 56.400 0.056 0.000 2.845 27 E CB 0.202 29.927 29.700 0.041 0.000 1.408 27 E HN 0.330 nan 8.360 nan 0.000 0.692 28 K N 0.081 120.514 120.400 0.055 0.000 2.722 28 K HA -0.038 4.282 4.320 -0.000 0.000 0.298 28 K C 1.117 177.783 176.600 0.110 0.000 1.093 28 K CA 0.691 57.012 56.287 0.057 0.000 0.935 28 K CB -0.050 32.470 32.500 0.033 0.000 1.038 28 K HN 0.418 nan 8.250 nan 0.000 0.465 29 R N -1.400 119.153 120.500 0.089 0.000 2.424 29 R HA 0.188 4.528 4.340 -0.000 0.000 0.175 29 R C 0.516 176.846 176.300 0.050 0.000 0.929 29 R CA -0.163 56.010 56.100 0.122 0.000 1.790 29 R CB -1.095 29.328 30.300 0.204 0.000 1.653 29 R HN 0.304 nan 8.270 nan 0.000 0.487 30 L N 3.304 124.543 121.223 0.028 0.000 2.921 30 L HA 0.106 4.446 4.340 -0.000 0.000 0.299 30 L C -0.334 176.526 176.870 -0.016 0.000 1.120 30 L CA 0.540 55.381 54.840 0.002 0.000 1.158 30 L CB -0.062 41.996 42.059 -0.001 0.000 1.518 30 L HN 0.383 nan 8.230 nan 0.000 0.433 31 I N 5.194 125.748 120.570 -0.026 0.000 2.388 31 I HA 0.208 4.378 4.170 -0.000 0.000 0.281 31 I C -0.238 175.830 176.117 -0.082 0.000 1.046 31 I CA -0.761 60.515 61.300 -0.041 0.000 1.187 31 I CB 0.179 38.154 38.000 -0.041 0.000 1.351 31 I HN 0.373 nan 8.210 nan 0.000 0.472 32 K N 5.363 125.685 120.400 -0.130 0.000 2.322 32 K HA 0.307 4.627 4.320 -0.000 0.000 0.283 32 K C -0.165 176.325 176.600 -0.183 0.000 1.042 32 K CA -0.116 55.969 56.287 -0.336 0.000 0.958 32 K CB 1.456 33.686 32.500 -0.450 0.000 0.984 32 K HN 0.584 nan 8.250 nan 0.000 0.473 33 T N 1.103 115.494 114.554 -0.271 0.000 2.853 33 T HA 0.355 4.705 4.350 -0.000 0.000 0.311 33 T C -0.950 173.793 174.700 0.072 0.000 1.307 33 T CA -0.717 61.449 62.100 0.111 0.000 1.019 33 T CB 0.804 69.766 68.868 0.157 0.000 1.264 33 T HN 0.707 nan 8.240 nan 0.000 0.497 34 W N 2.310 123.719 121.300 0.181 0.000 2.966 34 W HA 0.216 4.876 4.660 -0.000 0.000 0.406 34 W C 1.114 177.747 176.519 0.189 0.000 1.027 34 W CA -0.418 57.050 57.345 0.205 0.000 1.930 34 W CB 0.417 29.951 29.460 0.122 0.000 1.144 34 W HN 0.803 nan 8.180 nan 0.000 0.626 35 S N 0.438 116.345 115.700 0.345 0.000 3.149 35 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 35 S C 1.345 176.048 174.600 0.172 0.000 1.393 35 S CA -0.600 57.739 58.200 0.231 0.000 1.224 35 S CB -0.388 62.874 63.200 0.104 0.000 1.112 35 S HN 0.416 nan 8.310 nan 0.000 0.502 36 R N 1.219 121.837 120.500 0.197 0.000 2.285 36 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 36 R C 0.889 177.296 176.300 0.179 0.000 1.068 36 R CA 0.686 56.887 56.100 0.168 0.000 1.004 36 R CB -0.488 29.907 30.300 0.157 0.000 0.873 36 R HN 0.522 nan 8.270 nan 0.000 0.467 37 R N 1.074 121.696 120.500 0.203 0.000 2.978 37 R HA 0.210 4.550 4.340 -0.000 0.000 0.298 37 R C -0.622 175.900 176.300 0.370 0.000 1.296 37 R CA -0.153 56.109 56.100 0.270 0.000 1.181 37 R CB 0.252 30.692 30.300 0.233 0.000 1.348 37 R HN 0.231 nan 8.270 nan 0.000 0.585 38 S N -1.831 113.971 115.700 0.170 0.000 2.595 38 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 38 S C -0.264 174.206 174.600 -0.216 0.000 1.117 38 S CA -0.892 57.192 58.200 -0.193 0.000 0.873 38 S CB 1.803 64.889 63.200 -0.191 0.000 1.108 38 S HN 0.085 nan 8.310 nan 0.000 0.477 39 T N 1.581 115.824 114.554 -0.517 0.000 2.899 39 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 39 T C 0.176 174.802 174.700 -0.122 0.000 1.004 39 T CA -0.557 61.410 62.100 -0.221 0.000 1.043 39 T CB 0.177 68.894 68.868 -0.252 0.000 1.013 39 T HN 0.579 nan 8.240 nan 0.000 0.518 40 I N 2.636 123.187 120.570 -0.032 0.000 2.278 40 I HA 0.145 4.315 4.170 -0.000 0.000 0.296 40 I C 0.278 176.366 176.117 -0.048 0.000 1.121 40 I CA -0.575 60.708 61.300 -0.027 0.000 1.267 40 I CB 0.054 38.059 38.000 0.009 0.000 1.447 40 I HN 0.298 nan 8.210 nan 0.000 0.509 41 V N 8.174 128.048 119.914 -0.067 0.000 3.061 41 V HA -0.028 4.092 4.120 -0.000 0.000 0.306 41 V C -1.857 174.216 176.094 -0.036 0.000 1.118 41 V CA -0.804 61.461 62.300 -0.058 0.000 1.231 41 V CB -0.158 31.627 31.823 -0.063 0.000 0.956 41 V HN 0.562 nan 8.190 nan 0.000 0.499 42 P HA 0.094 nan 4.420 nan 0.000 0.268 42 P C 0.180 177.472 177.300 -0.012 0.000 1.204 42 P CA 0.350 63.436 63.100 -0.023 0.000 0.768 42 P CB 0.240 31.928 31.700 -0.021 0.000 0.842 43 E N 1.674 121.866 120.200 -0.012 0.000 2.468 43 E HA -0.170 4.180 4.350 -0.000 0.000 0.264 43 E C 0.007 176.629 176.600 0.035 0.000 1.069 43 E CA 0.460 56.860 56.400 -0.001 0.000 0.768 43 E CB -1.183 28.519 29.700 0.004 0.000 1.332 43 E HN 0.338 nan 8.360 nan 0.000 0.398 44 M N -0.932 118.689 119.600 0.035 0.000 2.382 44 M HA 0.072 4.552 4.480 -0.000 0.000 0.247 44 M C 0.836 177.185 176.300 0.083 0.000 1.104 44 M CA 0.238 55.616 55.300 0.130 0.000 1.030 44 M CB 0.111 32.742 32.600 0.052 0.000 1.424 44 M HN 0.154 nan 8.290 nan 0.000 0.486 45 V N -0.448 119.443 119.914 -0.037 0.000 2.992 45 V HA 0.289 4.409 4.120 -0.000 0.000 0.294 45 V C 1.361 177.368 176.094 -0.145 0.000 1.254 45 V CA 0.642 62.876 62.300 -0.109 0.000 1.359 45 V CB -0.733 31.032 31.823 -0.097 0.000 0.914 45 V HN 0.799 nan 8.190 nan 0.000 0.519 46 G N 2.609 111.377 108.800 -0.054 0.000 2.550 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 46 G C 0.234 175.177 174.900 0.073 0.000 1.170 46 G CA 0.481 45.613 45.100 0.052 0.000 0.693 46 G HN 1.372 nan 8.290 nan 0.000 0.512 47 H N 2.615 121.733 119.070 0.080 0.000 2.929 47 H HA 0.419 4.975 4.556 -0.000 0.000 0.317 47 H C 0.719 176.090 175.328 0.072 0.000 1.031 47 H CA 1.175 57.255 56.048 0.054 0.000 1.466 47 H CB 0.514 30.280 29.762 0.007 0.000 1.482 47 H HN 0.567 nan 8.280 nan 0.000 0.561 48 T N 1.573 116.251 114.554 0.207 0.000 2.771 48 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 48 T C 0.241 174.984 174.700 0.072 0.000 0.982 48 T CA -0.886 61.304 62.100 0.149 0.000 0.978 48 T CB 0.680 69.630 68.868 0.137 0.000 0.930 48 T HN 0.169 nan 8.240 nan 0.000 0.447 49 I N 2.736 123.328 120.570 0.036 0.000 2.378 49 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 49 I C 0.522 176.639 176.117 -0.001 0.000 0.992 49 I CA -1.078 60.224 61.300 0.004 0.000 1.154 49 I CB 1.572 39.571 38.000 -0.002 0.000 1.315 49 I HN 0.915 nan 8.210 nan 0.000 0.448 50 A N 6.992 129.787 122.820 -0.042 0.000 2.923 50 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 50 A C -0.044 177.518 177.584 -0.036 0.000 1.542 50 A CA -0.449 51.564 52.037 -0.041 0.000 1.225 50 A CB -0.611 18.326 19.000 -0.105 0.000 1.147 50 A HN 0.473 nan 8.150 nan 0.000 0.542 51 V N 2.479 122.418 119.914 0.042 0.000 2.715 51 V HA 0.036 4.156 4.120 -0.000 0.000 0.299 51 V C 0.462 176.638 176.094 0.135 0.000 1.054 51 V CA 0.006 62.352 62.300 0.078 0.000 1.077 51 V CB 0.146 32.026 31.823 0.094 0.000 0.972 51 V HN 0.730 nan 8.190 nan 0.000 0.484 52 Y N 4.150 124.402 120.300 -0.080 0.000 2.344 52 Y HA 0.356 4.906 4.550 -0.000 0.000 0.330 52 Y C 1.044 176.874 175.900 -0.117 0.000 1.330 52 Y CA -0.167 57.769 58.100 -0.273 0.000 1.479 52 Y CB 1.095 39.144 38.460 -0.685 0.000 1.428 52 Y HN 0.833 nan 8.280 nan 0.000 0.544 53 N N -1.727 116.667 118.700 -0.510 0.000 1.926 53 N HA 0.227 4.967 4.740 -0.000 0.000 0.221 53 N C 0.287 175.611 175.510 -0.310 0.000 1.410 53 N CA 0.447 53.338 53.050 -0.265 0.000 0.711 53 N CB 0.801 39.157 38.487 -0.218 0.000 1.126 53 N HN 0.871 nan 8.380 nan 0.000 0.546 54 G N 0.427 108.848 108.800 -0.632 0.000 2.541 54 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.201 54 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.201 54 G C 0.617 175.305 174.900 -0.354 0.000 1.026 54 G CA 0.333 45.301 45.100 -0.220 0.000 0.687 54 G HN 0.396 nan 8.290 nan 0.000 0.492 55 K N 0.192 120.202 120.400 -0.649 0.000 2.309 55 K HA 0.362 4.682 4.320 -0.000 0.000 0.210 55 K C 1.077 177.432 176.600 -0.409 0.000 1.114 55 K CA 1.091 57.172 56.287 -0.342 0.000 0.912 55 K CB 0.261 32.644 32.500 -0.195 0.000 1.198 55 K HN 0.586 nan 8.250 nan 0.000 0.471 56 Q N -0.865 118.591 119.800 -0.573 0.000 2.605 56 Q HA 0.310 4.650 4.340 -0.000 0.000 0.296 56 Q C -1.212 174.533 176.000 -0.426 0.000 1.056 56 Q CA -1.017 54.584 55.803 -0.337 0.000 0.778 56 Q CB 1.292 29.962 28.738 -0.114 0.000 1.497 56 Q HN 0.047 nan 8.270 nan 0.000 0.443 57 H N 0.727 119.795 119.070 -0.003 0.000 2.620 57 H HA 0.286 4.842 4.556 -0.000 0.000 0.313 57 H C -0.379 174.919 175.328 -0.051 0.000 1.075 57 H CA -0.309 55.718 56.048 -0.036 0.000 1.397 57 H CB 1.507 31.236 29.762 -0.055 0.000 1.446 57 H HN 0.529 nan 8.280 nan 0.000 0.493 58 V N 2.981 122.933 119.914 0.064 0.000 2.322 58 V HA 0.234 4.354 4.120 -0.000 0.000 0.258 58 V C -2.312 173.815 176.094 0.056 0.000 1.074 58 V CA -2.125 60.200 62.300 0.042 0.000 0.909 58 V CB 0.490 32.331 31.823 0.030 0.000 1.090 58 V HN 0.503 nan 8.190 nan 0.000 0.486 59 P HA 0.072 nan 4.420 nan 0.000 0.259 59 P C -0.350 176.980 177.300 0.051 0.000 1.211 59 P CA 0.627 63.751 63.100 0.041 0.000 0.810 59 P CB 1.403 33.122 31.700 0.032 0.000 0.815 60 V N 6.734 126.677 119.914 0.049 0.000 2.417 60 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 60 V C -0.933 175.191 176.094 0.050 0.000 1.024 60 V CA -1.039 61.284 62.300 0.039 0.000 0.861 60 V CB 1.058 32.887 31.823 0.011 0.000 0.985 60 V HN 0.361 nan 8.190 nan 0.000 0.436 61 Y N 6.734 126.984 120.300 -0.082 0.000 2.304 61 Y HA 0.598 5.148 4.550 -0.000 0.000 0.327 61 Y C -0.174 175.635 175.900 -0.151 0.000 1.209 61 Y CA -0.715 57.332 58.100 -0.088 0.000 1.299 61 Y CB 1.413 39.836 38.460 -0.062 0.000 1.249 61 Y HN 0.718 nan 8.280 nan 0.000 0.519 62 I N 3.246 123.431 120.570 -0.640 0.000 2.947 62 I HA 0.661 4.831 4.170 -0.000 0.000 0.314 62 I C -0.415 175.191 176.117 -0.851 0.000 1.028 62 I CA -0.080 60.834 61.300 -0.643 0.000 1.077 62 I CB 2.175 39.980 38.000 -0.325 0.000 1.274 62 I HN 0.768 nan 8.210 nan 0.000 0.485 63 T N 1.672 115.936 114.554 -0.484 0.000 2.775 63 T HA 0.228 4.578 4.350 -0.000 0.000 0.320 63 T C 0.082 174.677 174.700 -0.176 0.000 1.597 63 T CA -0.006 61.893 62.100 -0.336 0.000 1.022 63 T CB 0.855 69.539 68.868 -0.307 0.000 1.485 63 T HN 0.747 nan 8.240 nan 0.000 0.494 64 E N 1.659 121.791 120.200 -0.113 0.000 2.455 64 E HA -0.158 4.192 4.350 -0.000 0.000 0.202 64 E C 0.852 177.434 176.600 -0.031 0.000 1.045 64 E CA 1.529 57.892 56.400 -0.062 0.000 0.872 64 E CB -0.267 29.407 29.700 -0.043 0.000 0.792 64 E HN 0.513 nan 8.360 nan 0.000 0.542 65 N N 1.572 120.256 118.700 -0.025 0.000 2.092 65 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 65 N C 0.794 176.362 175.510 0.096 0.000 1.040 65 N CA 1.461 54.530 53.050 0.032 0.000 0.845 65 N CB -0.319 38.188 38.487 0.034 0.000 1.017 65 N HN 0.333 nan 8.380 nan 0.000 0.426 66 M N 0.789 120.456 119.600 0.110 0.000 2.219 66 M HA 0.267 4.747 4.480 -0.000 0.000 0.353 66 M C 0.149 176.513 176.300 0.107 0.000 1.304 66 M CA -0.054 55.409 55.300 0.271 0.000 1.115 66 M CB 0.756 33.448 32.600 0.153 0.000 1.664 66 M HN 0.085 nan 8.290 nan 0.000 0.459 67 V N 0.717 120.663 119.914 0.054 0.000 5.573 67 V HA 0.311 4.431 4.120 -0.000 0.000 0.108 67 V C 1.607 177.644 176.094 -0.096 0.000 1.080 67 V CA 0.484 62.757 62.300 -0.045 0.000 1.086 67 V CB -0.665 31.116 31.823 -0.070 0.000 1.574 67 V HN 0.825 nan 8.190 nan 0.000 0.634 68 G N 1.016 109.667 108.800 -0.248 0.000 2.586 68 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 68 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 68 G C 0.559 175.390 174.900 -0.116 0.000 1.128 68 G CA 0.835 45.827 45.100 -0.181 0.000 0.774 68 G HN 0.736 nan 8.290 nan 0.000 0.543 69 H N 1.753 120.903 119.070 0.133 0.000 2.934 69 H HA 0.187 4.743 4.556 -0.000 0.000 0.273 69 H C 0.209 175.661 175.328 0.208 0.000 1.121 69 H CA -0.293 55.843 56.048 0.148 0.000 1.451 69 H CB 0.541 30.412 29.762 0.183 0.000 1.469 69 H HN 0.047 nan 8.280 nan 0.000 0.476 70 K N 3.796 124.354 120.400 0.263 0.000 2.485 70 K HA -0.021 4.299 4.320 -0.000 0.000 0.277 70 K C 1.667 178.425 176.600 0.264 0.000 0.990 70 K CA -0.284 56.146 56.287 0.239 0.000 0.994 70 K CB 0.928 33.596 32.500 0.279 0.000 0.906 70 K HN 0.536 nan 8.250 nan 0.000 0.488 71 L N 1.339 122.709 121.223 0.246 0.000 2.103 71 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 71 L C 2.225 179.261 176.870 0.276 0.000 1.080 71 L CA 1.949 56.970 54.840 0.300 0.000 0.764 71 L CB -1.077 41.081 42.059 0.166 0.000 0.890 71 L HN 0.911 nan 8.230 nan 0.000 0.435 72 G N -0.080 108.822 108.800 0.170 0.000 2.469 72 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 72 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 72 G C 1.092 175.998 174.900 0.010 0.000 1.136 72 G CA 0.366 45.526 45.100 0.101 0.000 0.759 72 G HN 0.487 nan 8.290 nan 0.000 0.562 73 E N -0.249 119.895 120.200 -0.093 0.000 2.441 73 E HA 0.164 4.514 4.350 -0.000 0.000 0.210 73 E C -0.417 175.622 176.600 -0.935 0.000 1.306 73 E CA -0.120 56.023 56.400 -0.428 0.000 1.307 73 E CB -0.190 29.209 29.700 -0.501 0.000 1.297 73 E HN 0.544 nan 8.360 nan 0.000 0.440 74 F N -0.691 119.264 119.950 0.009 0.000 3.033 74 F HA 0.246 4.773 4.527 -0.000 0.000 0.332 74 F C -0.017 175.782 175.800 -0.000 0.000 1.266 74 F CA -0.546 57.454 58.000 0.000 0.000 0.998 74 F CB 0.771 39.776 39.000 0.008 0.000 1.438 74 F HN -0.058 nan 8.300 nan 0.000 0.501 75 A N 2.196 125.065 122.820 0.081 0.000 2.466 75 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 75 A C -2.697 174.884 177.584 -0.005 0.000 1.234 75 A CA -1.396 50.666 52.037 0.042 0.000 0.752 75 A CB 0.490 19.513 19.000 0.038 0.000 1.153 75 A HN -0.052 nan 8.150 nan 0.000 0.458 76 P HA 0.058 nan 4.420 nan 0.000 0.265 76 P C 1.028 178.309 177.300 -0.032 0.000 1.222 76 P CA 0.341 63.427 63.100 -0.023 0.000 0.767 76 P CB 0.851 32.542 31.700 -0.014 0.000 0.801 77 T N 2.186 116.722 114.554 -0.030 0.000 2.777 77 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 77 T C 0.930 175.612 174.700 -0.030 0.000 1.040 77 T CA 0.733 62.812 62.100 -0.034 0.000 1.141 77 T CB -0.108 68.750 68.868 -0.018 0.000 0.868 77 T HN 0.378 nan 8.240 nan 0.000 0.444 78 R N 1.314 121.807 120.500 -0.013 0.000 2.668 78 R HA 0.566 4.906 4.340 -0.000 0.000 0.279 78 R C -0.801 175.511 176.300 0.019 0.000 0.976 78 R CA -0.636 55.465 56.100 0.003 0.000 0.978 78 R CB 1.282 31.591 30.300 0.016 0.000 1.133 78 R HN 0.134 nan 8.270 nan 0.000 0.484 79 T N 1.565 116.139 114.554 0.034 0.000 2.799 79 T HA 0.278 4.628 4.350 -0.000 0.000 0.286 79 T C -0.750 174.053 174.700 0.173 0.000 0.973 79 T CA -0.421 61.719 62.100 0.066 0.000 1.035 79 T CB 0.324 69.215 68.868 0.039 0.000 0.932 79 T HN 0.712 nan 8.240 nan 0.000 0.469 80 Y N 2.209 122.498 120.300 -0.018 0.000 3.044 80 Y HA -0.158 4.392 4.550 0.000 0.000 0.137 80 Y C -0.703 175.188 175.900 -0.016 0.000 2.359 80 Y CA -0.590 57.501 58.100 -0.015 0.000 1.251 80 Y CB -1.046 37.406 38.460 -0.013 0.000 1.817 80 Y HN 0.645 nan 8.280 nan 0.000 0.328 81 R N 1.399 121.854 120.500 -0.076 0.000 2.810 81 R HA 0.977 5.317 4.340 -0.000 0.000 0.245 81 R C 0.669 176.870 176.300 -0.165 0.000 1.168 81 R CA -0.568 55.468 56.100 -0.106 0.000 1.096 81 R CB 1.168 31.438 30.300 -0.051 0.000 1.259 81 R HN 0.785 nan 8.270 nan 0.000 0.518 82 G N 0.000 108.726 108.800 -0.124 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925