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 2wwl_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.346 176.300 0.077 0.000 0.893 2 R CA 0.000 56.129 56.100 0.049 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 S N 0.126 115.866 115.700 0.066 0.000 2.632 3 S HA 0.552 5.022 4.470 0.000 0.000 0.289 3 S C -0.445 174.191 174.600 0.059 0.000 1.115 3 S CA -0.648 57.589 58.200 0.060 0.000 0.889 3 S CB 1.864 65.086 63.200 0.037 0.000 1.116 3 S HN 0.474 nan 8.310 nan 0.000 0.486 4 L N 1.452 122.702 121.223 0.045 0.000 2.858 4 L HA 0.432 4.772 4.340 0.000 0.000 0.251 4 L C 0.804 177.689 176.870 0.025 0.000 1.149 4 L CA 0.359 55.224 54.840 0.041 0.000 0.955 4 L CB -0.248 41.831 42.059 0.033 0.000 1.289 4 L HN 0.835 nan 8.230 nan 0.000 0.542 5 K N 1.215 121.626 120.400 0.018 0.000 1.957 5 K HA -0.365 3.955 4.320 0.000 0.000 0.155 5 K C 0.194 176.798 176.600 0.008 0.000 1.342 5 K CA 2.456 58.749 56.287 0.010 0.000 0.382 5 K CB -0.839 31.663 32.500 0.003 0.000 0.664 5 K HN 0.295 nan 8.250 nan 0.000 0.799 6 K N -0.935 119.468 120.400 0.006 0.000 2.586 6 K HA 0.303 4.623 4.320 0.000 0.000 0.198 6 K C 0.222 176.828 176.600 0.010 0.000 1.170 6 K CA 0.243 56.534 56.287 0.007 0.000 1.069 6 K CB 1.505 34.008 32.500 0.005 0.000 0.944 6 K HN 0.396 nan 8.250 nan 0.000 0.572 7 G N 3.682 112.487 108.800 0.009 0.000 4.232 7 G HA2 0.262 4.222 3.960 0.000 0.000 0.304 7 G HA3 0.262 4.222 3.960 0.000 0.000 0.304 7 G C -2.298 172.623 174.900 0.035 0.000 1.295 7 G CA -0.927 44.180 45.100 0.012 0.000 1.398 7 G HN 0.073 nan 8.290 nan 0.000 0.571 8 P HA 0.234 nan 4.420 nan 0.000 0.275 8 P C -0.876 176.536 177.300 0.187 0.000 1.227 8 P CA -0.595 62.561 63.100 0.094 0.000 0.781 8 P CB 1.535 33.274 31.700 0.066 0.000 0.906 9 F N 3.412 123.370 119.950 0.014 0.000 2.445 9 F HA 0.085 4.612 4.527 -0.000 0.000 0.359 9 F C 1.403 177.209 175.800 0.010 0.000 1.101 9 F CA -1.163 56.841 58.000 0.007 0.000 1.177 9 F CB 0.197 39.202 39.000 0.008 0.000 1.110 9 F HN 0.128 nan 8.300 nan 0.000 0.522 10 I N 2.442 123.093 120.570 0.135 0.000 2.353 10 I HA -0.104 4.066 4.170 0.000 0.000 0.248 10 I C -0.012 175.976 176.117 -0.216 0.000 1.119 10 I CA 0.770 62.059 61.300 -0.019 0.000 1.417 10 I CB -1.394 36.622 38.000 0.028 0.000 1.078 10 I HN 0.471 nan 8.210 nan 0.000 0.421 11 D N -1.195 118.886 120.400 -0.531 0.000 10.707 11 D HA -0.177 4.463 4.640 0.000 0.000 0.329 11 D C 0.297 176.365 176.300 -0.387 0.000 3.123 11 D CA 0.317 53.830 54.000 -0.812 0.000 2.734 11 D CB -0.218 40.164 40.800 -0.697 0.000 1.209 11 D HN 0.050 nan 8.370 nan 0.000 0.938 12 L N 1.414 122.388 121.223 -0.415 0.000 2.416 12 L HA 0.201 4.541 4.340 0.000 0.000 0.216 12 L C 1.480 178.312 176.870 -0.062 0.000 1.098 12 L CA 1.499 56.203 54.840 -0.226 0.000 0.840 12 L CB -0.099 41.790 42.059 -0.283 0.000 0.981 12 L HN 0.614 nan 8.230 nan 0.000 0.462 13 H N -1.536 117.481 119.070 -0.088 0.000 2.539 13 H HA 0.182 4.738 4.556 -0.000 0.000 0.269 13 H C 1.123 176.442 175.328 -0.015 0.000 0.980 13 H CA -0.266 55.768 56.048 -0.024 0.000 1.152 13 H CB 0.775 30.540 29.762 0.006 0.000 1.407 13 H HN 0.190 nan 8.280 nan 0.000 0.564 14 L N -0.339 120.914 121.223 0.050 0.000 2.537 14 L HA -0.013 4.327 4.340 0.000 0.000 0.224 14 L C 1.980 178.856 176.870 0.011 0.000 1.065 14 L CA 0.520 55.373 54.840 0.022 0.000 0.860 14 L CB -0.437 41.612 42.059 -0.017 0.000 1.086 14 L HN 0.290 nan 8.230 nan 0.000 0.482 15 L N 1.502 122.719 121.223 -0.009 0.000 2.051 15 L HA -0.259 4.081 4.340 0.000 0.000 0.214 15 L C 2.733 179.607 176.870 0.007 0.000 1.076 15 L CA 2.061 56.894 54.840 -0.012 0.000 0.758 15 L CB -0.430 41.613 42.059 -0.026 0.000 0.890 15 L HN 0.327 nan 8.230 nan 0.000 0.433 16 K N -1.635 118.784 120.400 0.032 0.000 2.147 16 K HA -0.176 4.144 4.320 0.000 0.000 0.205 16 K C 1.801 178.416 176.600 0.025 0.000 1.049 16 K CA 1.069 57.377 56.287 0.035 0.000 0.936 16 K CB -0.240 32.294 32.500 0.056 0.000 0.722 16 K HN 0.211 nan 8.250 nan 0.000 0.446 17 K N 1.298 121.715 120.400 0.028 0.000 2.044 17 K HA -0.018 4.302 4.320 0.000 0.000 0.204 17 K C 2.266 178.873 176.600 0.013 0.000 1.049 17 K CA 0.929 57.228 56.287 0.020 0.000 0.945 17 K CB -0.901 31.614 32.500 0.024 0.000 0.724 17 K HN 0.099 nan 8.250 nan 0.000 0.440 18 V N 2.250 122.172 119.914 0.014 0.000 2.324 18 V HA -0.253 3.867 4.120 0.000 0.000 0.250 18 V C 2.168 178.265 176.094 0.006 0.000 1.060 18 V CA 2.276 64.585 62.300 0.015 0.000 1.042 18 V CB -0.226 31.608 31.823 0.019 0.000 0.650 18 V HN 0.316 nan 8.190 nan 0.000 0.450 19 E N 0.348 120.548 120.200 -0.000 0.000 2.472 19 E HA -0.112 4.238 4.350 0.000 0.000 0.200 19 E C 1.480 178.081 176.600 0.001 0.000 1.046 19 E CA 1.017 57.415 56.400 -0.003 0.000 0.871 19 E CB -0.110 29.587 29.700 -0.005 0.000 0.806 19 E HN 0.674 nan 8.360 nan 0.000 0.533 20 K N -1.064 119.338 120.400 0.004 0.000 2.618 20 K HA 0.454 4.774 4.320 0.000 0.000 0.207 20 K C -0.087 176.514 176.600 0.002 0.000 1.058 20 K CA 0.425 56.713 56.287 0.003 0.000 1.086 20 K CB 1.328 33.830 32.500 0.003 0.000 0.827 20 K HN 0.028 nan 8.250 nan 0.000 0.481 21 A N 0.546 123.369 122.820 0.005 0.000 2.554 21 A HA 0.107 4.427 4.320 0.000 0.000 0.266 21 A C 0.454 178.047 177.584 0.015 0.000 0.938 21 A CA -0.330 51.711 52.037 0.006 0.000 1.045 21 A CB 0.213 19.216 19.000 0.006 0.000 1.198 21 A HN 0.093 nan 8.150 nan 0.000 0.528 22 V N -1.889 118.034 119.914 0.014 0.000 3.006 22 V HA 0.461 4.581 4.120 0.000 0.000 0.357 22 V C 0.338 176.440 176.094 0.013 0.000 1.377 22 V CA 0.616 62.928 62.300 0.018 0.000 1.198 22 V CB -0.133 31.698 31.823 0.012 0.000 1.216 22 V HN 0.461 nan 8.190 nan 0.000 0.520 23 E N -1.388 118.818 120.200 0.010 0.000 2.534 23 E HA 0.206 4.556 4.350 0.000 0.000 0.179 23 E C -0.240 176.364 176.600 0.006 0.000 0.916 23 E CA 0.207 56.611 56.400 0.008 0.000 1.354 23 E CB 0.269 29.971 29.700 0.005 0.000 1.321 23 E HN 0.428 nan 8.360 nan 0.000 0.663 24 S N -0.374 115.329 115.700 0.006 0.000 2.533 24 S HA 0.730 5.200 4.470 0.000 0.000 0.271 24 S C 0.050 174.651 174.600 0.002 0.000 1.143 24 S CA -0.384 57.818 58.200 0.003 0.000 0.891 24 S CB 1.867 65.066 63.200 -0.001 0.000 1.105 24 S HN 0.342 nan 8.310 nan 0.000 0.468 25 G N 0.679 109.480 108.800 0.002 0.000 3.137 25 G HA2 0.273 4.233 3.960 0.000 0.000 0.163 25 G HA3 0.273 4.233 3.960 0.000 0.000 0.163 25 G C -0.429 174.462 174.900 -0.014 0.000 1.602 25 G CA -0.087 45.013 45.100 -0.001 0.000 1.067 25 G HN 0.616 nan 8.290 nan 0.000 0.568 26 D N 0.010 120.401 120.400 -0.015 0.000 2.390 26 D HA 0.256 4.896 4.640 0.000 0.000 0.249 26 D C 0.267 176.558 176.300 -0.015 0.000 1.144 26 D CA 0.146 54.129 54.000 -0.029 0.000 0.880 26 D CB 1.030 41.819 40.800 -0.019 0.000 1.182 26 D HN 0.154 nan 8.370 nan 0.000 0.451 27 K N 2.199 122.585 120.400 -0.023 0.000 2.608 27 K HA 0.099 4.419 4.320 0.000 0.000 0.214 27 K C -0.230 176.358 176.600 -0.021 0.000 1.469 27 K CA 0.018 56.296 56.287 -0.015 0.000 1.012 27 K CB 0.981 33.474 32.500 -0.013 0.000 1.211 27 K HN 0.598 nan 8.250 nan 0.000 0.627 28 K N 0.293 120.674 120.400 -0.032 0.000 2.658 28 K HA 0.395 4.715 4.320 0.000 0.000 0.293 28 K C -3.210 173.359 176.600 -0.052 0.000 1.026 28 K CA -1.464 54.800 56.287 -0.038 0.000 0.871 28 K CB 1.423 33.898 32.500 -0.042 0.000 1.524 28 K HN -0.327 nan 8.250 nan 0.000 0.400 29 P HA 0.281 nan 4.420 nan 0.000 0.295 29 P C -0.832 176.419 177.300 -0.081 0.000 1.354 29 P CA -0.562 62.496 63.100 -0.069 0.000 0.814 29 P CB 0.462 32.129 31.700 -0.055 0.000 0.935 30 L N 4.409 125.587 121.223 -0.074 0.000 2.742 30 L HA 0.016 4.356 4.340 0.000 0.000 0.275 30 L C 1.296 178.122 176.870 -0.073 0.000 1.141 30 L CA 0.656 55.459 54.840 -0.062 0.000 0.987 30 L CB -0.555 41.479 42.059 -0.041 0.000 1.319 30 L HN 0.095 nan 8.230 nan 0.000 0.478 31 R N 2.800 123.209 120.500 -0.151 0.000 2.540 31 R HA 0.104 4.444 4.340 0.000 0.000 0.317 31 R C -0.428 175.792 176.300 -0.135 0.000 1.233 31 R CA 0.113 55.998 56.100 -0.358 0.000 1.003 31 R CB -0.875 29.188 30.300 -0.395 0.000 1.034 31 R HN 0.460 nan 8.270 nan 0.000 0.483 32 T N 2.308 116.906 114.554 0.073 0.000 2.847 32 T HA 0.212 4.562 4.350 0.000 0.000 0.291 32 T C 0.857 175.713 174.700 0.260 0.000 0.998 32 T CA -0.631 61.593 62.100 0.208 0.000 0.967 32 T CB 1.092 70.039 68.868 0.131 0.000 0.954 32 T HN 0.537 nan 8.240 nan 0.000 0.441 33 W N 1.854 123.271 121.300 0.195 0.000 2.658 33 W HA 0.071 4.731 4.660 0.000 0.000 0.263 33 W C 0.793 177.372 176.519 0.099 0.000 1.274 33 W CA -0.238 57.183 57.345 0.126 0.000 1.343 33 W CB 0.180 29.683 29.460 0.071 0.000 1.106 33 W HN 0.442 nan 8.180 nan 0.000 0.615 34 S N 0.945 116.848 115.700 0.339 0.000 2.515 34 S HA 0.059 4.529 4.470 0.000 0.000 0.285 34 S C 1.014 175.691 174.600 0.129 0.000 1.265 34 S CA 0.280 58.608 58.200 0.214 0.000 1.079 34 S CB 0.785 64.085 63.200 0.168 0.000 0.877 34 S HN 0.188 nan 8.310 nan 0.000 0.493 35 R N 2.303 122.874 120.500 0.117 0.000 2.307 35 R HA 0.201 4.541 4.340 0.000 0.000 0.200 35 R C 1.328 177.682 176.300 0.089 0.000 0.893 35 R CA 0.207 56.364 56.100 0.095 0.000 1.042 35 R CB 0.252 30.615 30.300 0.105 0.000 1.059 35 R HN 0.398 nan 8.270 nan 0.000 0.530 36 R N 0.794 121.341 120.500 0.077 0.000 2.427 36 R HA 0.125 4.465 4.340 0.000 0.000 0.262 36 R C 0.244 176.585 176.300 0.068 0.000 0.943 36 R CA -0.092 56.084 56.100 0.126 0.000 1.081 36 R CB 0.752 31.199 30.300 0.244 0.000 1.166 36 R HN 0.089 nan 8.270 nan 0.000 0.534 37 S N 0.401 116.095 115.700 -0.010 0.000 2.598 37 S HA 0.143 4.613 4.470 0.000 0.000 0.256 37 S C 0.347 174.959 174.600 0.020 0.000 1.350 37 S CA -0.030 58.150 58.200 -0.034 0.000 0.984 37 S CB 1.002 64.174 63.200 -0.046 0.000 0.930 37 S HN 0.246 nan 8.310 nan 0.000 0.577 38 T N -1.287 113.273 114.554 0.009 0.000 3.867 38 T HA 0.371 4.721 4.350 0.000 0.000 0.308 38 T C -0.218 174.492 174.700 0.017 0.000 0.716 38 T CA -0.759 61.349 62.100 0.013 0.000 1.031 38 T CB -1.059 67.826 68.868 0.028 0.000 1.062 38 T HN 0.928 nan 8.240 nan 0.000 0.482 39 I N -0.065 120.506 120.570 0.001 0.000 2.612 39 I HA 0.771 4.941 4.170 0.000 0.000 0.295 39 I C 0.183 176.334 176.117 0.055 0.000 1.011 39 I CA -1.205 60.113 61.300 0.031 0.000 1.326 39 I CB 0.921 38.924 38.000 0.005 0.000 1.427 39 I HN 0.525 nan 8.210 nan 0.000 0.537 40 F N 5.952 125.884 119.950 -0.031 0.000 2.471 40 F HA 0.281 4.808 4.527 0.000 0.000 0.353 40 F C -1.491 174.294 175.800 -0.024 0.000 1.113 40 F CA -1.149 56.837 58.000 -0.023 0.000 1.262 40 F CB 0.711 39.700 39.000 -0.018 0.000 1.146 40 F HN 0.423 nan 8.300 nan 0.000 0.578 41 P HA -0.289 nan 4.420 nan 0.000 0.219 41 P C 0.910 178.087 177.300 -0.205 0.000 1.151 41 P CA 2.028 64.850 63.100 -0.462 0.000 0.850 41 P CB 0.000 31.318 31.700 -0.637 0.000 0.784 42 N N -1.642 117.035 118.700 -0.038 0.000 2.188 42 N HA -0.077 4.663 4.740 0.000 0.000 0.184 42 N C 1.540 177.086 175.510 0.059 0.000 1.018 42 N CA 1.076 54.194 53.050 0.114 0.000 0.858 42 N CB -0.319 38.358 38.487 0.318 0.000 0.989 42 N HN 0.054 nan 8.380 nan 0.000 0.426 43 M N -0.009 119.629 119.600 0.064 0.000 2.558 43 M HA 0.100 4.580 4.480 0.000 0.000 0.255 43 M C -0.017 176.259 176.300 -0.041 0.000 1.113 43 M CA 0.270 55.577 55.300 0.012 0.000 1.097 43 M CB 0.220 32.838 32.600 0.030 0.000 1.426 43 M HN 0.089 nan 8.290 nan 0.000 0.488 44 I N 0.565 121.102 120.570 -0.055 0.000 2.638 44 I HA 0.128 4.298 4.170 0.000 0.000 0.286 44 I C 1.177 177.268 176.117 -0.043 0.000 1.088 44 I CA 0.334 61.595 61.300 -0.065 0.000 1.397 44 I CB 0.667 38.621 38.000 -0.077 0.000 1.414 44 I HN 0.503 nan 8.210 nan 0.000 0.566 45 G N 5.289 114.071 108.800 -0.029 0.000 2.165 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 45 G C -0.516 174.269 174.900 -0.191 0.000 1.035 45 G CA -0.456 44.661 45.100 0.028 0.000 0.744 45 G HN 0.448 nan 8.290 nan 0.000 0.501 46 L N -0.478 120.505 121.223 -0.400 0.000 2.359 46 L HA 0.686 5.026 4.340 0.000 0.000 0.256 46 L C 0.615 177.082 176.870 -0.671 0.000 1.026 46 L CA -0.657 53.899 54.840 -0.473 0.000 0.828 46 L CB 2.296 44.217 42.059 -0.229 0.000 1.406 46 L HN 0.239 nan 8.230 nan 0.000 0.413 47 T N -0.232 113.993 114.554 -0.548 0.000 3.162 47 T HA 0.424 4.774 4.350 0.000 0.000 0.316 47 T C -0.093 174.480 174.700 -0.211 0.000 1.182 47 T CA -0.517 61.336 62.100 -0.412 0.000 1.015 47 T CB -0.575 68.133 68.868 -0.266 0.000 1.089 47 T HN 0.137 nan 8.240 nan 0.000 0.646 48 I N 2.872 123.337 120.570 -0.175 0.000 2.363 48 I HA 0.282 4.452 4.170 0.000 0.000 0.292 48 I C 0.934 177.018 176.117 -0.055 0.000 1.075 48 I CA -0.806 60.437 61.300 -0.094 0.000 1.333 48 I CB -0.128 37.827 38.000 -0.075 0.000 1.415 48 I HN 0.705 nan 8.210 nan 0.000 0.502 49 A N 8.057 130.861 122.820 -0.026 0.000 3.004 49 A HA 0.428 4.748 4.320 0.000 0.000 0.286 49 A C 0.452 178.079 177.584 0.071 0.000 1.632 49 A CA -0.534 51.515 52.037 0.019 0.000 1.339 49 A CB -0.663 18.343 19.000 0.010 0.000 1.136 49 A HN 0.565 nan 8.150 nan 0.000 0.577 50 V N 0.143 120.060 119.914 0.006 0.000 2.843 50 V HA 0.193 4.313 4.120 0.000 0.000 0.305 50 V C 0.508 176.478 176.094 -0.207 0.000 1.065 50 V CA -0.560 61.714 62.300 -0.044 0.000 1.116 50 V CB 0.079 31.894 31.823 -0.014 0.000 0.968 50 V HN 0.733 nan 8.190 nan 0.000 0.487 51 H N 4.379 123.138 119.070 -0.520 0.000 2.610 51 H HA 0.328 4.884 4.556 0.000 0.000 0.336 51 H C 0.904 176.046 175.328 -0.311 0.000 1.087 51 H CA -0.133 55.417 56.048 -0.830 0.000 1.405 51 H CB 0.776 29.900 29.762 -1.063 0.000 1.460 51 H HN 0.900 nan 8.280 nan 0.000 0.538 52 N N 3.019 121.221 118.700 -0.830 0.000 2.351 52 N HA 0.165 4.905 4.740 0.000 0.000 0.254 52 N C 0.559 175.752 175.510 -0.528 0.000 1.241 52 N CA 0.145 52.908 53.050 -0.477 0.000 0.883 52 N CB 0.904 39.246 38.487 -0.242 0.000 1.202 52 N HN 0.834 nan 8.380 nan 0.000 0.512 53 G N 1.164 109.420 108.800 -0.907 0.000 2.176 53 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 53 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 53 G C 0.683 175.549 174.900 -0.058 0.000 0.979 53 G CA 0.541 45.469 45.100 -0.286 0.000 0.641 53 G HN 0.520 nan 8.290 nan 0.000 0.530 54 R N -0.815 119.562 120.500 -0.204 0.000 4.142 54 R HA 0.265 4.605 4.340 0.000 0.000 0.135 54 R C 0.081 176.549 176.300 0.279 0.000 0.823 54 R CA 1.005 57.163 56.100 0.098 0.000 0.963 54 R CB 0.074 30.381 30.300 0.012 0.000 1.474 54 R HN 0.452 nan 8.270 nan 0.000 0.460 55 Q N 0.081 119.970 119.800 0.148 0.000 2.553 55 Q HA 0.292 4.632 4.340 0.000 0.000 0.293 55 Q C -1.151 174.947 176.000 0.163 0.000 1.038 55 Q CA -0.719 55.237 55.803 0.255 0.000 0.777 55 Q CB 1.096 29.916 28.738 0.138 0.000 1.487 55 Q HN 0.302 nan 8.270 nan 0.000 0.426 56 H N -0.684 118.419 119.070 0.055 0.000 2.671 56 H HA 0.495 5.051 4.556 -0.000 0.000 0.372 56 H C -0.514 174.782 175.328 -0.054 0.000 1.227 56 H CA -0.310 55.712 56.048 -0.044 0.000 1.426 56 H CB 1.879 31.543 29.762 -0.164 0.000 1.480 56 H HN 0.351 nan 8.280 nan 0.000 0.611 57 V N 3.620 123.554 119.914 0.034 0.000 2.623 57 V HA 0.258 4.378 4.120 0.000 0.000 0.304 57 V C -2.456 173.651 176.094 0.021 0.000 1.054 57 V CA -2.029 60.283 62.300 0.021 0.000 0.882 57 V CB 2.253 34.080 31.823 0.007 0.000 1.002 57 V HN 0.583 nan 8.190 nan 0.000 0.424 58 P HA 0.276 nan 4.420 nan 0.000 0.271 58 P C -1.089 176.224 177.300 0.020 0.000 1.216 58 P CA 0.028 63.130 63.100 0.003 0.000 0.776 58 P CB 1.377 33.080 31.700 0.005 0.000 0.881 59 V N 4.198 124.108 119.914 -0.006 0.000 2.482 59 V HA 0.180 4.300 4.120 0.000 0.000 0.295 59 V C -0.098 175.985 176.094 -0.017 0.000 1.026 59 V CA -0.440 61.875 62.300 0.024 0.000 0.856 59 V CB 1.214 33.049 31.823 0.020 0.000 1.001 59 V HN 0.364 nan 8.190 nan 0.000 0.424 60 F N 6.398 126.344 119.950 -0.008 0.000 2.662 60 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 60 F C 0.945 176.724 175.800 -0.035 0.000 1.222 60 F CA -0.563 57.426 58.000 -0.017 0.000 1.315 60 F CB 0.115 39.110 39.000 -0.009 0.000 1.711 60 F HN 0.495 nan 8.300 nan 0.000 0.651 61 V N 1.172 121.089 119.914 0.006 0.000 2.992 61 V HA 0.072 4.192 4.120 0.000 0.000 0.294 61 V C 0.321 176.451 176.094 0.061 0.000 1.254 61 V CA 0.025 62.311 62.300 -0.023 0.000 1.359 61 V CB -0.196 31.562 31.823 -0.108 0.000 0.914 61 V HN 0.536 nan 8.190 nan 0.000 0.519 62 T N 2.729 117.273 114.554 -0.017 0.000 2.831 62 T HA 0.404 4.754 4.350 0.000 0.000 0.287 62 T C 0.476 175.144 174.700 -0.053 0.000 1.070 62 T CA -0.011 62.089 62.100 0.000 0.000 1.010 62 T CB 1.639 70.517 68.868 0.017 0.000 1.264 62 T HN 0.773 nan 8.240 nan 0.000 0.532 63 D N 0.559 120.936 120.400 -0.038 0.000 2.269 63 D HA -0.048 4.592 4.640 0.000 0.000 0.208 63 D C 1.225 177.498 176.300 -0.046 0.000 0.963 63 D CA 0.848 54.817 54.000 -0.052 0.000 0.864 63 D CB 0.290 41.066 40.800 -0.039 0.000 0.936 63 D HN 0.372 nan 8.370 nan 0.000 0.505 64 E N -0.120 120.064 120.200 -0.026 0.000 2.489 64 E HA 0.103 4.453 4.350 0.000 0.000 0.193 64 E C 1.310 177.902 176.600 -0.015 0.000 1.057 64 E CA 0.058 56.478 56.400 0.034 0.000 0.866 64 E CB 0.142 29.891 29.700 0.082 0.000 0.916 64 E HN 0.396 nan 8.360 nan 0.000 0.500 65 M N 0.471 119.919 119.600 -0.252 0.000 2.549 65 M HA 0.091 4.571 4.480 0.000 0.000 0.273 65 M C 0.776 176.850 176.300 -0.377 0.000 1.213 65 M CA 0.116 54.996 55.300 -0.700 0.000 0.976 65 M CB 0.652 32.742 32.600 -0.849 0.000 1.457 65 M HN -0.120 nan 8.290 nan 0.000 0.485 66 V N -4.506 115.320 119.914 -0.148 0.000 3.070 66 V HA 0.481 4.601 4.120 0.000 0.000 0.355 66 V C 1.053 177.110 176.094 -0.061 0.000 1.400 66 V CA -0.098 62.151 62.300 -0.085 0.000 1.170 66 V CB -0.376 31.401 31.823 -0.077 0.000 1.169 66 V HN 0.329 nan 8.190 nan 0.000 0.554 67 G N 0.195 108.973 108.800 -0.038 0.000 2.712 67 G HA2 0.290 4.250 3.960 0.000 0.000 0.212 67 G HA3 0.290 4.250 3.960 0.000 0.000 0.212 67 G C 0.314 174.866 174.900 -0.580 0.000 1.142 67 G CA 0.698 45.669 45.100 -0.215 0.000 0.789 67 G HN 0.700 nan 8.290 nan 0.000 0.535 68 H N -2.215 116.909 119.070 0.089 0.000 2.981 68 H HA 0.386 4.942 4.556 0.000 0.000 0.327 68 H C -0.600 174.814 175.328 0.143 0.000 1.342 68 H CA -1.029 55.111 56.048 0.152 0.000 1.123 68 H CB 0.993 30.924 29.762 0.282 0.000 1.851 68 H HN -0.078 nan 8.280 nan 0.000 0.531 69 K N 0.448 121.026 120.400 0.298 0.000 2.286 69 K HA 0.040 4.360 4.320 0.000 0.000 0.256 69 K C 0.200 176.958 176.600 0.262 0.000 0.999 69 K CA -0.011 56.404 56.287 0.214 0.000 0.908 69 K CB 0.521 33.131 32.500 0.184 0.000 0.981 69 K HN 0.252 nan 8.250 nan 0.000 0.500 70 L N 1.214 122.528 121.223 0.153 0.000 2.463 70 L HA 0.076 4.416 4.340 0.000 0.000 0.219 70 L C 2.085 179.078 176.870 0.205 0.000 1.088 70 L CA 1.010 55.918 54.840 0.114 0.000 0.849 70 L CB -0.330 41.740 42.059 0.019 0.000 1.012 70 L HN 0.983 nan 8.230 nan 0.000 0.468 71 G N -0.636 108.264 108.800 0.167 0.000 2.469 71 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 71 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 71 G C 1.452 176.429 174.900 0.129 0.000 1.150 71 G CA 0.896 46.069 45.100 0.122 0.000 0.763 71 G HN 0.461 nan 8.290 nan 0.000 0.561 72 E N -0.597 119.707 120.200 0.174 0.000 2.333 72 E HA -0.102 4.248 4.350 0.000 0.000 0.200 72 E C 0.898 177.441 176.600 -0.094 0.000 1.010 72 E CA 0.474 56.892 56.400 0.030 0.000 0.841 72 E CB -0.162 29.562 29.700 0.041 0.000 0.757 72 E HN 0.543 nan 8.360 nan 0.000 0.508 73 F N -0.403 119.549 119.950 0.003 0.000 2.647 73 F HA 0.352 4.879 4.527 0.000 0.000 0.300 73 F C 0.075 175.872 175.800 -0.005 0.000 1.106 73 F CA -0.189 57.813 58.000 0.002 0.000 1.313 73 F CB 1.153 40.162 39.000 0.016 0.000 1.007 73 F HN -0.081 nan 8.300 nan 0.000 0.536 74 A N 0.626 123.509 122.820 0.105 0.000 2.340 74 A HA 0.648 4.968 4.320 0.000 0.000 0.297 74 A C -2.556 175.024 177.584 -0.005 0.000 1.195 74 A CA -1.748 50.309 52.037 0.034 0.000 0.769 74 A CB 0.193 19.195 19.000 0.003 0.000 1.163 74 A HN -0.066 nan 8.150 nan 0.000 0.472 75 P HA -0.005 nan 4.420 nan 0.000 0.261 75 P C 0.870 178.150 177.300 -0.033 0.000 1.165 75 P CA 0.891 63.977 63.100 -0.025 0.000 0.759 75 P CB 0.533 32.224 31.700 -0.014 0.000 0.772 76 T N 0.183 114.718 114.554 -0.032 0.000 3.084 76 T HA 0.269 4.619 4.350 0.000 0.000 0.270 76 T C 0.350 175.038 174.700 -0.019 0.000 1.008 76 T CA -0.550 61.526 62.100 -0.039 0.000 0.900 76 T CB -0.040 68.805 68.868 -0.039 0.000 1.084 76 T HN 0.565 nan 8.240 nan 0.000 0.538 77 R N -0.590 119.906 120.500 -0.005 0.000 2.710 77 R HA 0.693 5.033 4.340 0.000 0.000 0.270 77 R C -1.865 174.449 176.300 0.024 0.000 1.021 77 R CA -0.756 55.351 56.100 0.012 0.000 0.889 77 R CB 1.042 31.356 30.300 0.023 0.000 1.243 77 R HN -0.048 nan 8.270 nan 0.000 0.464 78 T N 1.579 116.153 114.554 0.033 0.000 2.841 78 T HA 0.343 4.693 4.350 0.000 0.000 0.283 78 T C -1.742 173.000 174.700 0.070 0.000 1.000 78 T CA -0.517 61.606 62.100 0.038 0.000 0.977 78 T CB 0.973 69.842 68.868 0.002 0.000 0.979 78 T HN 0.469 nan 8.240 nan 0.000 0.446 79 Y N 3.813 124.104 120.300 -0.015 0.000 2.420 79 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 79 Y C 0.102 175.996 175.900 -0.011 0.000 1.094 79 Y CA -1.341 56.752 58.100 -0.013 0.000 1.126 79 Y CB 0.957 39.408 38.460 -0.015 0.000 1.217 79 Y HN 0.802 nan 8.280 nan 0.000 0.462 80 R N 0.000 119.847 120.500 -1.088 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.620 56.100 -0.800 0.000 0.921 80 R CB 0.000 30.099 30.300 -0.336 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535