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 2o2l_1_I DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.315 nan 4.420 nan 0.000 0.269 2 P C -0.467 176.836 177.300 0.005 0.000 1.215 2 P CA 0.145 63.251 63.100 0.009 0.000 0.780 2 P CB 0.593 32.306 31.700 0.021 0.000 0.898 3 Q N -0.364 119.436 119.800 -0.000 0.000 2.139 3 Q HA 0.223 4.563 4.340 -0.001 0.000 0.219 3 Q C 0.121 176.117 176.000 -0.007 0.000 0.805 3 Q CA -0.163 55.638 55.803 -0.003 0.000 1.024 3 Q CB 0.595 29.330 28.738 -0.004 0.000 1.163 3 Q HN 0.643 nan 8.270 nan 0.000 0.485 4 S N -1.490 114.205 115.700 -0.008 0.000 2.565 4 S HA 0.345 4.815 4.470 -0.001 0.000 0.269 4 S C 0.266 174.855 174.600 -0.018 0.000 1.153 4 S CA -0.860 57.332 58.200 -0.014 0.000 0.835 4 S CB 0.857 64.048 63.200 -0.016 0.000 1.122 4 S HN 0.187 nan 8.310 nan 0.000 0.462 5 I N 1.319 121.872 120.570 -0.029 0.000 2.286 5 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 5 I C 2.098 178.188 176.117 -0.044 0.000 1.115 5 I CA 2.054 63.328 61.300 -0.045 0.000 1.392 5 I CB -0.395 37.569 38.000 -0.061 0.000 1.065 5 I HN 0.896 nan 8.210 nan 0.000 0.418 6 T N 0.173 114.704 114.554 -0.037 0.000 2.708 6 T HA -0.268 4.082 4.350 -0.001 0.000 0.266 6 T C 1.734 176.422 174.700 -0.019 0.000 1.037 6 T CA 1.875 63.954 62.100 -0.034 0.000 1.146 6 T CB -0.289 68.561 68.868 -0.031 0.000 0.865 6 T HN 0.514 nan 8.240 nan 0.000 0.435 7 E N 0.472 120.665 120.200 -0.013 0.000 2.077 7 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 7 E C 2.220 178.828 176.600 0.013 0.000 0.989 7 E CA 0.773 57.171 56.400 -0.004 0.000 0.800 7 E CB -0.204 29.493 29.700 -0.006 0.000 0.746 7 E HN 0.372 nan 8.360 nan 0.000 0.452 8 L N 0.524 121.761 121.223 0.022 0.000 2.017 8 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 8 L C 2.586 179.533 176.870 0.128 0.000 1.073 8 L CA 1.765 56.649 54.840 0.073 0.000 0.745 8 L CB -0.550 41.532 42.059 0.039 0.000 0.894 8 L HN 0.355 nan 8.230 nan 0.000 0.432 9 C N -0.510 118.810 119.300 0.033 0.000 2.429 9 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 9 C C 3.227 178.262 174.990 0.074 0.000 1.262 9 C CA 1.254 60.277 59.018 0.008 0.000 1.733 9 C CB -1.087 26.614 27.740 -0.065 0.000 2.010 9 C HN 0.810 nan 8.230 nan 0.000 0.483 10 S N -0.694 115.028 115.700 0.037 0.000 2.603 10 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 10 S C 1.486 176.077 174.600 -0.014 0.000 0.972 10 S CA 1.167 59.376 58.200 0.014 0.000 0.935 10 S CB -0.741 62.457 63.200 -0.005 0.000 0.769 10 S HN 0.795 nan 8.310 nan 0.000 0.536 11 E N -0.540 119.667 120.200 0.010 0.000 2.478 11 E HA 0.145 4.494 4.350 -0.001 0.000 0.194 11 E C -0.818 175.564 176.600 -0.363 0.000 1.045 11 E CA 0.173 56.477 56.400 -0.161 0.000 0.868 11 E CB 0.272 29.872 29.700 -0.166 0.000 0.885 11 E HN 0.671 nan 8.360 nan 0.000 0.505 12 Y N -0.788 119.455 120.300 -0.094 0.000 2.524 12 Y HA 0.287 4.836 4.550 -0.001 0.000 0.344 12 Y C 0.356 176.217 175.900 -0.064 0.000 1.012 12 Y CA -1.135 56.932 58.100 -0.055 0.000 1.068 12 Y CB 1.067 39.563 38.460 0.060 0.000 1.249 12 Y HN -0.043 nan 8.280 nan 0.000 0.468 13 H N 1.549 120.791 119.070 0.286 0.000 2.505 13 H HA 0.174 4.729 4.556 -0.001 0.000 0.355 13 H C 0.160 175.657 175.328 0.282 0.000 1.179 13 H CA -0.034 56.141 56.048 0.212 0.000 1.343 13 H CB 0.770 30.625 29.762 0.154 0.000 1.501 13 H HN 0.681 nan 8.280 nan 0.000 0.569 14 N N -0.033 118.882 118.700 0.358 0.000 2.693 14 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 14 N C 0.077 175.783 175.510 0.326 0.000 1.119 14 N CA 1.308 54.543 53.050 0.308 0.000 0.717 14 N CB -1.437 37.238 38.487 0.314 0.000 1.071 14 N HN 0.766 nan 8.380 nan 0.000 0.555 15 T N -3.143 111.533 114.554 0.203 0.000 2.949 15 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 15 T C -0.293 174.419 174.700 0.021 0.000 1.034 15 T CA -0.667 61.447 62.100 0.024 0.000 1.018 15 T CB 3.292 72.082 68.868 -0.130 0.000 1.135 15 T HN 0.195 nan 8.240 nan 0.000 0.532 16 Q N 0.524 120.305 119.800 -0.032 0.000 2.468 16 Q HA 0.375 4.714 4.340 -0.001 0.000 0.263 16 Q C -1.948 174.019 176.000 -0.055 0.000 0.979 16 Q CA -0.814 54.971 55.803 -0.030 0.000 0.932 16 Q CB 1.880 30.627 28.738 0.014 0.000 1.462 16 Q HN 0.692 nan 8.270 nan 0.000 0.403 17 I N 3.724 124.235 120.570 -0.099 0.000 2.315 17 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 17 I C -0.665 175.363 176.117 -0.149 0.000 1.006 17 I CA -0.192 61.054 61.300 -0.090 0.000 1.265 17 I CB 0.266 38.215 38.000 -0.085 0.000 1.387 17 I HN 0.613 nan 8.210 nan 0.000 0.475 18 Y N 4.093 124.350 120.300 -0.071 0.000 2.326 18 Y HA 0.221 4.770 4.550 -0.002 0.000 0.337 18 Y C 0.916 176.760 175.900 -0.093 0.000 1.023 18 Y CA -0.174 57.899 58.100 -0.045 0.000 1.143 18 Y CB 1.418 39.885 38.460 0.012 0.000 1.183 18 Y HN 0.428 nan 8.280 nan 0.000 0.485 19 T N 5.628 120.210 114.554 0.045 0.000 2.729 19 T HA 0.208 4.558 4.350 -0.001 0.000 0.296 19 T C 0.968 175.664 174.700 -0.006 0.000 0.928 19 T CA -0.236 61.863 62.100 -0.002 0.000 1.045 19 T CB 0.514 69.370 68.868 -0.020 0.000 0.902 19 T HN 0.466 nan 8.240 nan 0.000 0.500 20 I N 2.410 122.922 120.570 -0.096 0.000 2.899 20 I HA 0.134 4.303 4.170 -0.001 0.000 0.257 20 I C 1.313 177.344 176.117 -0.143 0.000 1.115 20 I CA 0.347 61.510 61.300 -0.229 0.000 1.451 20 I CB -1.362 36.324 38.000 -0.524 0.000 1.251 20 I HN 0.686 nan 8.210 nan 0.000 0.456 21 N N 2.704 121.348 118.700 -0.092 0.000 2.686 21 N HA -0.244 4.495 4.740 -0.001 0.000 0.261 21 N C -0.776 174.727 175.510 -0.013 0.000 1.001 21 N CA 0.838 53.866 53.050 -0.037 0.000 0.764 21 N CB -0.739 37.735 38.487 -0.022 0.000 0.898 21 N HN 0.544 nan 8.380 nan 0.000 0.544 22 D N -1.104 119.299 120.400 0.006 0.000 2.683 22 D HA 0.258 4.897 4.640 -0.001 0.000 0.246 22 D C -0.935 175.489 176.300 0.207 0.000 1.238 22 D CA -0.578 53.477 54.000 0.092 0.000 0.759 22 D CB 0.789 41.657 40.800 0.113 0.000 1.349 22 D HN 0.398 nan 8.370 nan 0.000 0.426 23 K N 1.139 121.664 120.400 0.208 0.000 2.120 23 K HA 0.472 4.792 4.320 -0.001 0.000 0.245 23 K C 0.112 176.923 176.600 0.352 0.000 1.024 23 K CA -0.582 55.843 56.287 0.230 0.000 0.906 23 K CB 0.735 33.296 32.500 0.102 0.000 1.051 23 K HN 0.393 nan 8.250 nan 0.000 0.491 24 I N 2.438 123.138 120.570 0.216 0.000 2.496 24 I HA -0.068 4.102 4.170 -0.001 0.000 0.285 24 I C 1.194 177.348 176.117 0.061 0.000 1.080 24 I CA -0.416 60.835 61.300 -0.081 0.000 1.404 24 I CB 0.972 38.966 38.000 -0.009 0.000 1.403 24 I HN 0.674 nan 8.210 nan 0.000 0.539 25 L N 6.101 127.281 121.223 -0.072 0.000 2.084 25 L HA 0.050 4.389 4.340 -0.001 0.000 0.202 25 L C 0.975 177.911 176.870 0.110 0.000 1.074 25 L CA 1.416 56.291 54.840 0.059 0.000 0.757 25 L CB -0.063 42.013 42.059 0.029 0.000 0.918 25 L HN 0.769 nan 8.230 nan 0.000 0.444 26 S N -2.313 113.350 115.700 -0.062 0.000 2.627 26 S HA 0.518 4.988 4.470 -0.001 0.000 0.283 26 S C -1.247 173.156 174.600 -0.327 0.000 1.127 26 S CA -0.583 57.517 58.200 -0.168 0.000 0.863 26 S CB 1.563 64.691 63.200 -0.120 0.000 1.121 26 S HN 0.200 nan 8.310 nan 0.000 0.479 27 Y N 0.611 120.531 120.300 -0.634 0.000 2.354 27 Y HA 0.603 5.152 4.550 -0.001 0.000 0.330 27 Y C -1.219 174.476 175.900 -0.341 0.000 1.011 27 Y CA -0.171 57.597 58.100 -0.553 0.000 1.099 27 Y CB 1.979 39.918 38.460 -0.868 0.000 1.179 27 Y HN 0.902 nan 8.280 nan 0.000 0.442 28 T N 6.049 120.172 114.554 -0.718 0.000 2.861 28 T HA 0.375 4.724 4.350 -0.001 0.000 0.287 28 T C -1.458 172.845 174.700 -0.662 0.000 1.003 28 T CA -0.843 60.947 62.100 -0.517 0.000 0.977 28 T CB 1.728 70.425 68.868 -0.283 0.000 0.996 28 T HN 0.673 nan 8.240 nan 0.000 0.448 29 E N 1.574 121.524 120.200 -0.417 0.000 2.256 29 E HA 0.554 4.903 4.350 -0.001 0.000 0.268 29 E C -1.359 175.167 176.600 -0.123 0.000 0.877 29 E CA -0.576 55.659 56.400 -0.276 0.000 0.757 29 E CB 1.608 31.236 29.700 -0.120 0.000 1.183 29 E HN 0.544 nan 8.360 nan 0.000 0.418 30 S N 3.945 119.589 115.700 -0.093 0.000 2.513 30 S HA 0.434 4.903 4.470 -0.001 0.000 0.299 30 S C 0.168 174.750 174.600 -0.030 0.000 1.087 30 S CA -0.669 57.498 58.200 -0.055 0.000 1.012 30 S CB 1.008 64.174 63.200 -0.056 0.000 1.044 30 S HN 0.670 nan 8.310 nan 0.000 0.485 31 M N 3.137 122.726 119.600 -0.018 0.000 2.412 31 M HA 0.590 5.069 4.480 -0.001 0.000 0.315 31 M C 0.348 176.643 176.300 -0.009 0.000 1.092 31 M CA -0.600 54.695 55.300 -0.009 0.000 0.974 31 M CB 0.318 32.917 32.600 -0.002 0.000 1.437 31 M HN 0.474 nan 8.290 nan 0.000 0.524 32 A N 1.728 124.540 122.820 -0.013 0.000 2.477 32 A HA 0.583 4.902 4.320 -0.001 0.000 0.246 32 A C 0.855 178.434 177.584 -0.009 0.000 1.078 32 A CA 0.082 52.112 52.037 -0.011 0.000 0.770 32 A CB -0.236 18.755 19.000 -0.015 0.000 1.011 32 A HN 0.620 nan 8.150 nan 0.000 0.494 33 G N 1.238 110.035 108.800 -0.006 0.000 2.272 33 G HA2 0.367 4.326 3.960 -0.001 0.000 0.247 33 G HA3 0.367 4.326 3.960 -0.001 0.000 0.247 33 G C 0.637 175.535 174.900 -0.004 0.000 1.272 33 G CA 0.257 45.355 45.100 -0.004 0.000 0.921 33 G HN 0.927 nan 8.290 nan 0.000 0.495 34 K N 0.389 120.788 120.400 -0.002 0.000 3.587 34 K HA -0.148 4.171 4.320 -0.001 0.000 0.294 34 K C 0.902 177.501 176.600 -0.002 0.000 1.279 34 K CA 1.347 57.633 56.287 -0.001 0.000 1.004 34 K CB -0.760 31.738 32.500 -0.003 0.000 1.276 34 K HN 0.600 nan 8.250 nan 0.000 0.459 35 R N 1.367 121.863 120.500 -0.006 0.000 2.816 35 R HA 0.155 4.494 4.340 -0.001 0.000 0.382 35 R C -0.668 175.624 176.300 -0.013 0.000 1.140 35 R CA -0.209 55.885 56.100 -0.010 0.000 1.050 35 R CB 0.378 30.668 30.300 -0.017 0.000 1.396 35 R HN 0.158 nan 8.270 nan 0.000 0.583 36 E N 2.412 122.609 120.200 -0.006 0.000 1.865 36 E HA 0.170 4.519 4.350 -0.001 0.000 0.269 36 E C 0.499 177.093 176.600 -0.009 0.000 1.177 36 E CA 0.167 56.563 56.400 -0.007 0.000 0.932 36 E CB 0.314 30.015 29.700 0.001 0.000 1.066 36 E HN 0.291 nan 8.360 nan 0.000 0.405 37 M N -1.163 118.421 119.600 -0.027 0.000 2.721 37 M HA 0.650 5.129 4.480 -0.001 0.000 0.271 37 M C -1.421 174.828 176.300 -0.084 0.000 1.259 37 M CA -1.232 54.047 55.300 -0.035 0.000 0.835 37 M CB 1.627 34.214 32.600 -0.023 0.000 1.689 37 M HN -0.049 nan 8.290 nan 0.000 0.470 38 V N 2.025 121.883 119.914 -0.094 0.000 2.540 38 V HA 0.617 4.736 4.120 -0.001 0.000 0.302 38 V C -0.752 175.243 176.094 -0.165 0.000 1.035 38 V CA -0.504 61.675 62.300 -0.202 0.000 0.873 38 V CB 2.037 33.764 31.823 -0.159 0.000 0.992 38 V HN 0.722 nan 8.190 nan 0.000 0.428 39 I N 5.996 126.418 120.570 -0.247 0.000 2.433 39 I HA 0.581 4.750 4.170 -0.001 0.000 0.292 39 I C -0.348 175.644 176.117 -0.208 0.000 1.001 39 I CA -0.553 60.649 61.300 -0.162 0.000 1.119 39 I CB 1.741 39.654 38.000 -0.145 0.000 1.289 39 I HN 0.595 nan 8.210 nan 0.000 0.438 40 I N 1.787 122.300 120.570 -0.096 0.000 2.603 40 I HA 0.732 4.901 4.170 -0.001 0.000 0.300 40 I C -0.562 175.459 176.117 -0.161 0.000 1.017 40 I CA -0.260 60.957 61.300 -0.138 0.000 1.098 40 I CB 2.295 40.247 38.000 -0.080 0.000 1.279 40 I HN 0.338 nan 8.210 nan 0.000 0.437 41 T N 4.262 118.628 114.554 -0.313 0.000 2.893 41 T HA 0.687 5.036 4.350 -0.001 0.000 0.291 41 T C -1.109 173.306 174.700 -0.476 0.000 1.028 41 T CA -0.240 61.704 62.100 -0.260 0.000 0.995 41 T CB 1.210 69.986 68.868 -0.153 0.000 1.051 41 T HN 0.412 nan 8.240 nan 0.000 0.470 42 F N 1.336 121.306 119.950 0.033 0.000 2.579 42 F HA 0.415 4.941 4.527 -0.002 0.000 0.324 42 F C 1.535 177.354 175.800 0.031 0.000 1.058 42 F CA -1.167 56.867 58.000 0.057 0.000 0.944 42 F CB 1.658 40.706 39.000 0.080 0.000 1.245 42 F HN 0.553 nan 8.300 nan 0.000 0.477 43 K N -0.963 119.583 120.400 0.243 0.000 2.283 43 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 43 K C 1.655 178.328 176.600 0.122 0.000 1.048 43 K CA 1.626 57.997 56.287 0.139 0.000 0.948 43 K CB -0.364 32.203 32.500 0.113 0.000 0.742 43 K HN 0.600 nan 8.250 nan 0.000 0.458 44 S N 0.341 116.136 115.700 0.157 0.000 2.440 44 S HA -0.080 4.390 4.470 -0.001 0.000 0.240 44 S C 1.718 176.361 174.600 0.072 0.000 1.014 44 S CA 1.161 59.422 58.200 0.101 0.000 0.980 44 S CB -0.766 62.486 63.200 0.087 0.000 0.775 44 S HN 0.748 nan 8.310 nan 0.000 0.499 45 G N 0.435 109.279 108.800 0.074 0.000 2.213 45 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.236 45 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.236 45 G C 0.268 175.146 174.900 -0.035 0.000 0.991 45 G CA -0.010 45.102 45.100 0.019 0.000 0.629 45 G HN 1.494 nan 8.290 nan 0.000 0.517 46 A N 0.602 123.403 122.820 -0.033 0.000 2.520 46 A HA 0.581 4.901 4.320 -0.001 0.000 0.245 46 A C 0.580 177.985 177.584 -0.298 0.000 1.072 46 A CA 1.577 53.463 52.037 -0.252 0.000 0.761 46 A CB 0.224 19.077 19.000 -0.244 0.000 1.004 46 A HN 0.813 nan 8.150 nan 0.000 0.499 47 T N 2.814 117.028 114.554 -0.566 0.000 2.807 47 T HA 0.668 5.018 4.350 -0.001 0.000 0.279 47 T C -0.940 173.349 174.700 -0.686 0.000 0.993 47 T CA 0.083 61.926 62.100 -0.429 0.000 0.970 47 T CB 0.430 69.157 68.868 -0.235 0.000 0.950 47 T HN 0.390 nan 8.240 nan 0.000 0.441 48 F N 1.449 121.392 119.950 -0.012 0.000 2.620 48 F HA 0.577 5.103 4.527 -0.001 0.000 0.320 48 F C -0.024 175.769 175.800 -0.011 0.000 1.069 48 F CA -1.092 56.908 58.000 0.000 0.000 0.953 48 F CB 2.032 41.056 39.000 0.039 0.000 1.322 48 F HN 0.467 nan 8.300 nan 0.000 0.479 49 Q N 0.237 120.180 119.800 0.238 0.000 2.394 49 Q HA 0.829 5.169 4.340 -0.001 0.000 0.273 49 Q C -1.966 174.113 176.000 0.132 0.000 1.089 49 Q CA -1.141 54.737 55.803 0.124 0.000 0.812 49 Q CB 2.586 31.373 28.738 0.082 0.000 1.353 49 Q HN 0.396 nan 8.270 nan 0.000 0.438 50 V N 1.794 121.755 119.914 0.078 0.000 2.427 50 V HA 0.334 4.453 4.120 -0.001 0.000 0.286 50 V C -0.279 175.851 176.094 0.060 0.000 1.034 50 V CA -0.509 61.837 62.300 0.077 0.000 0.893 50 V CB 1.054 32.907 31.823 0.049 0.000 0.982 50 V HN 0.923 nan 8.190 nan 0.000 0.452 51 E N 3.459 123.711 120.200 0.087 0.000 2.227 51 E HA 0.648 4.997 4.350 -0.001 0.000 0.268 51 E C -1.050 175.617 176.600 0.111 0.000 0.907 51 E CA -0.985 55.480 56.400 0.108 0.000 0.786 51 E CB 1.995 31.793 29.700 0.163 0.000 1.191 51 E HN 0.284 nan 8.360 nan 0.000 0.411 52 V N 3.434 123.400 119.914 0.086 0.000 2.644 52 V HA 0.026 4.146 4.120 -0.001 0.000 0.305 52 V C -1.902 174.276 176.094 0.139 0.000 1.053 52 V CA -0.717 61.626 62.300 0.071 0.000 1.186 52 V CB -0.256 31.593 31.823 0.042 0.000 0.895 52 V HN 0.740 nan 8.190 nan 0.000 0.490 53 P HA 0.446 nan 4.420 nan 0.000 0.269 53 P C 0.315 177.724 177.300 0.183 0.000 1.209 53 P CA 0.504 63.724 63.100 0.200 0.000 0.776 53 P CB 0.840 32.580 31.700 0.066 0.000 0.876 54 G N 0.006 108.946 108.800 0.233 0.000 2.428 54 G HA2 0.257 4.216 3.960 -0.001 0.000 0.305 54 G HA3 0.257 4.216 3.960 -0.001 0.000 0.305 54 G C 0.616 175.503 174.900 -0.021 0.000 1.260 54 G CA 0.033 45.164 45.100 0.051 0.000 0.853 54 G HN 0.323 nan 8.290 nan 0.000 0.480 55 S N -0.687 114.972 115.700 -0.068 0.000 2.469 55 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 55 S C 1.912 176.412 174.600 -0.167 0.000 0.998 55 S CA 1.980 60.131 58.200 -0.083 0.000 0.957 55 S CB -0.210 62.951 63.200 -0.064 0.000 0.764 55 S HN 0.528 nan 8.310 nan 0.000 0.514 56 Q N 1.060 120.662 119.800 -0.329 0.000 2.248 56 Q HA -0.028 4.311 4.340 -0.001 0.000 0.208 56 Q C 0.165 175.876 176.000 -0.482 0.000 0.984 56 Q CA 1.212 56.699 55.803 -0.527 0.000 0.875 56 Q CB -0.270 27.928 28.738 -0.900 0.000 0.910 56 Q HN 0.738 nan 8.270 nan 0.000 0.433 57 H N -0.321 118.715 119.070 -0.057 0.000 2.489 57 H HA 0.327 4.882 4.556 -0.001 0.000 0.343 57 H C 0.120 175.445 175.328 -0.005 0.000 1.086 57 H CA -1.166 54.864 56.048 -0.029 0.000 1.198 57 H CB 0.770 30.523 29.762 -0.015 0.000 1.490 57 H HN 0.151 nan 8.280 nan 0.000 0.504 58 I N -0.890 119.759 120.570 0.131 0.000 3.004 58 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 58 I C 0.641 176.809 176.117 0.084 0.000 1.144 58 I CA -0.379 60.973 61.300 0.087 0.000 1.353 58 I CB 0.774 38.821 38.000 0.078 0.000 1.417 58 I HN 0.252 nan 8.210 nan 0.000 0.602 59 D N 1.753 122.188 120.400 0.058 0.000 2.178 59 D HA -0.123 4.517 4.640 -0.001 0.000 0.201 59 D C 2.175 178.499 176.300 0.040 0.000 0.980 59 D CA 1.478 55.505 54.000 0.045 0.000 0.842 59 D CB -0.054 40.766 40.800 0.033 0.000 0.948 59 D HN 0.698 nan 8.370 nan 0.000 0.472 60 S N 0.329 116.057 115.700 0.046 0.000 2.419 60 S HA -0.181 4.288 4.470 -0.001 0.000 0.235 60 S C 1.767 176.390 174.600 0.038 0.000 1.019 60 S CA 0.793 59.019 58.200 0.042 0.000 0.982 60 S CB -0.206 63.026 63.200 0.053 0.000 0.789 60 S HN 0.398 nan 8.310 nan 0.000 0.490 61 Q N 0.345 120.172 119.800 0.044 0.000 2.378 61 Q HA 0.059 4.399 4.340 -0.001 0.000 0.205 61 Q C 1.775 177.752 176.000 -0.038 0.000 0.954 61 Q CA 0.418 56.230 55.803 0.015 0.000 0.901 61 Q CB 0.045 28.804 28.738 0.035 0.000 0.981 61 Q HN 0.318 nan 8.270 nan 0.000 0.483 62 K N 1.163 121.552 120.400 -0.018 0.000 2.032 62 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 62 K C 1.778 178.360 176.600 -0.029 0.000 1.048 62 K CA 1.331 57.599 56.287 -0.032 0.000 0.927 62 K CB -0.120 32.379 32.500 -0.002 0.000 0.712 62 K HN 0.139 nan 8.250 nan 0.000 0.441 63 K N 0.429 120.822 120.400 -0.011 0.000 2.062 63 K HA -0.008 4.312 4.320 -0.001 0.000 0.205 63 K C 2.167 178.761 176.600 -0.010 0.000 1.051 63 K CA 1.042 57.325 56.287 -0.006 0.000 0.941 63 K CB -0.135 32.367 32.500 0.003 0.000 0.719 63 K HN 0.125 nan 8.250 nan 0.000 0.440 64 A N 1.130 123.944 122.820 -0.011 0.000 1.972 64 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 64 A C 2.036 179.608 177.584 -0.021 0.000 1.169 64 A CA 1.246 53.278 52.037 -0.009 0.000 0.635 64 A CB -0.563 18.438 19.000 0.002 0.000 0.810 64 A HN 0.186 nan 8.150 nan 0.000 0.446 65 I N -0.399 120.141 120.570 -0.050 0.000 2.202 65 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 65 I C 2.376 178.477 176.117 -0.027 0.000 1.091 65 I CA 1.166 62.427 61.300 -0.065 0.000 1.368 65 I CB -0.301 37.615 38.000 -0.141 0.000 1.058 65 I HN 0.255 nan 8.210 nan 0.000 0.410 66 E N 0.600 120.788 120.200 -0.021 0.000 2.110 66 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 66 E C 2.115 178.720 176.600 0.008 0.000 0.988 66 E CA 0.991 57.391 56.400 -0.001 0.000 0.804 66 E CB -0.430 29.270 29.700 -0.001 0.000 0.745 66 E HN 0.433 nan 8.360 nan 0.000 0.458 67 R N 0.261 120.764 120.500 0.004 0.000 2.080 67 R HA -0.166 4.173 4.340 -0.001 0.000 0.236 67 R C 2.369 178.677 176.300 0.014 0.000 1.137 67 R CA 1.933 58.037 56.100 0.008 0.000 0.943 67 R CB -0.256 30.046 30.300 0.003 0.000 0.846 67 R HN 0.070 nan 8.270 nan 0.000 0.431 68 M N 1.240 120.846 119.600 0.011 0.000 2.108 68 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 68 M C 1.670 177.996 176.300 0.044 0.000 1.066 68 M CA 1.864 57.175 55.300 0.019 0.000 1.107 68 M CB -0.065 32.542 32.600 0.011 0.000 1.356 68 M HN 0.060 nan 8.290 nan 0.000 0.406 69 K N -0.341 120.089 120.400 0.049 0.000 2.097 69 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 69 K C 1.630 178.290 176.600 0.101 0.000 1.049 69 K CA 1.430 57.770 56.287 0.088 0.000 0.933 69 K CB -0.339 32.203 32.500 0.071 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.253 120.687 120.400 0.057 0.000 2.097 70 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 70 D C 1.879 178.197 176.300 0.030 0.000 0.989 70 D CA 1.390 55.412 54.000 0.037 0.000 0.827 70 D CB -0.465 40.348 40.800 0.021 0.000 0.966 70 D HN 0.107 nan 8.370 nan 0.000 0.456 71 T N 1.240 115.814 114.554 0.033 0.000 2.720 71 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 71 T C 2.222 176.950 174.700 0.048 0.000 1.037 71 T CA 0.629 62.747 62.100 0.030 0.000 1.144 71 T CB -0.309 68.574 68.868 0.025 0.000 0.864 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.417 121.692 121.223 0.086 0.000 2.046 72 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 72 L C 2.860 179.781 176.870 0.085 0.000 1.077 72 L CA 1.375 56.298 54.840 0.139 0.000 0.747 72 L CB -0.515 41.674 42.059 0.218 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.382 120.873 120.500 -0.016 0.000 2.073 73 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 73 R C 2.321 178.520 176.300 -0.169 0.000 1.134 73 R CA 1.747 57.627 56.100 -0.367 0.000 0.952 73 R CB -0.265 29.849 30.300 -0.310 0.000 0.850 73 R HN 0.193 nan 8.270 nan 0.000 0.433 74 I N 0.827 121.354 120.570 -0.072 0.000 2.315 74 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 74 I C 1.654 177.754 176.117 -0.029 0.000 1.117 74 I CA 1.675 62.946 61.300 -0.048 0.000 1.404 74 I CB -0.250 37.732 38.000 -0.029 0.000 1.071 74 I HN 0.167 nan 8.210 nan 0.000 0.419 75 T N -0.301 114.257 114.554 0.006 0.000 2.746 75 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 75 T C 1.726 176.447 174.700 0.034 0.000 1.039 75 T CA 2.006 64.124 62.100 0.030 0.000 1.142 75 T CB -0.559 68.350 68.868 0.070 0.000 0.866 75 T HN 0.490 nan 8.240 nan 0.000 0.444 76 Y N 1.753 122.008 120.300 -0.075 0.000 2.133 76 Y HA -0.030 4.520 4.550 -0.000 0.000 0.287 76 Y C 1.992 177.836 175.900 -0.093 0.000 1.134 76 Y CA 1.118 59.166 58.100 -0.087 0.000 1.133 76 Y CB -0.565 37.810 38.460 -0.141 0.000 0.987 76 Y HN 0.102 nan 8.280 nan 0.000 0.502 77 L N -0.239 120.868 121.223 -0.194 0.000 2.131 77 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 77 L C 2.214 178.948 176.870 -0.228 0.000 1.092 77 L CA 1.913 56.603 54.840 -0.250 0.000 0.759 77 L CB -0.893 41.103 42.059 -0.106 0.000 0.903 77 L HN 0.413 nan 8.230 nan 0.000 0.435 78 T N -4.417 110.044 114.554 -0.155 0.000 3.107 78 T HA 0.077 4.426 4.350 -0.001 0.000 0.249 78 T C 0.615 175.248 174.700 -0.111 0.000 1.096 78 T CA -0.218 61.816 62.100 -0.110 0.000 1.012 78 T CB -0.085 68.745 68.868 -0.064 0.000 0.977 78 T HN 0.354 nan 8.240 nan 0.000 0.527 79 E N 0.821 120.924 120.200 -0.163 0.000 2.440 79 E HA -0.145 4.204 4.350 -0.001 0.000 0.246 79 E C -0.770 175.804 176.600 -0.042 0.000 1.165 79 E CA 0.386 56.713 56.400 -0.122 0.000 0.726 79 E CB -2.080 27.551 29.700 -0.116 0.000 1.271 79 E HN 0.520 nan 8.360 nan 0.000 0.397 80 T N 0.931 115.473 114.554 -0.020 0.000 2.869 80 T HA 0.159 4.508 4.350 -0.001 0.000 0.295 80 T C 0.379 175.108 174.700 0.049 0.000 0.987 80 T CA -0.348 61.759 62.100 0.010 0.000 1.109 80 T CB 1.053 69.927 68.868 0.010 0.000 0.932 80 T HN 0.113 nan 8.240 nan 0.000 0.518 81 K N 4.032 124.458 120.400 0.043 0.000 2.378 81 K HA 0.215 4.534 4.320 -0.001 0.000 0.288 81 K C -0.173 176.463 176.600 0.060 0.000 1.057 81 K CA -0.196 56.127 56.287 0.060 0.000 0.971 81 K CB 0.101 32.621 32.500 0.034 0.000 0.975 81 K HN 0.531 nan 8.250 nan 0.000 0.475 82 I N 4.027 124.654 120.570 0.095 0.000 2.474 82 I HA -0.033 4.137 4.170 -0.001 0.000 0.287 82 I C 1.014 177.127 176.117 -0.007 0.000 1.048 82 I CA -0.146 61.189 61.300 0.059 0.000 1.383 82 I CB 1.316 39.388 38.000 0.121 0.000 1.412 82 I HN 0.815 nan 8.210 nan 0.000 0.531 83 D N 5.482 125.869 120.400 -0.021 0.000 2.165 83 D HA 0.050 4.689 4.640 -0.001 0.000 0.213 83 D C 0.176 176.439 176.300 -0.061 0.000 0.983 83 D CA 1.438 55.416 54.000 -0.035 0.000 0.881 83 D CB 0.502 41.286 40.800 -0.026 0.000 1.028 83 D HN 0.423 nan 8.370 nan 0.000 0.457 84 K N -0.544 119.817 120.400 -0.065 0.000 2.444 84 K HA 0.597 4.916 4.320 -0.001 0.000 0.252 84 K C -1.150 175.380 176.600 -0.116 0.000 0.993 84 K CA -0.817 55.421 56.287 -0.081 0.000 0.847 84 K CB 2.614 35.075 32.500 -0.063 0.000 1.340 84 K HN 0.012 nan 8.250 nan 0.000 0.446 85 L N 1.402 122.536 121.223 -0.148 0.000 2.406 85 L HA 0.375 4.715 4.340 -0.001 0.000 0.272 85 L C -0.927 175.831 176.870 -0.187 0.000 0.980 85 L CA -0.961 53.734 54.840 -0.242 0.000 0.831 85 L CB 1.897 43.646 42.059 -0.518 0.000 1.253 85 L HN 0.719 nan 8.230 nan 0.000 0.406 86 C N 5.665 124.838 119.300 -0.213 0.000 2.347 86 C HA 0.774 5.233 4.460 -0.001 0.000 0.353 86 C C 0.159 174.955 174.990 -0.323 0.000 1.273 86 C CA -0.321 58.558 59.018 -0.233 0.000 1.861 86 C CB 0.084 27.664 27.740 -0.267 0.000 2.420 86 C HN 0.623 nan 8.230 nan 0.000 0.542 87 V N 4.705 124.468 119.914 -0.252 0.000 3.114 87 V HA 0.693 4.812 4.120 -0.001 0.000 0.308 87 V C -1.240 174.763 176.094 -0.151 0.000 1.168 87 V CA -0.831 61.354 62.300 -0.191 0.000 1.015 87 V CB 1.809 33.666 31.823 0.056 0.000 1.050 87 V HN 0.914 nan 8.190 nan 0.000 0.433 88 W N 3.594 124.949 121.300 0.091 0.000 2.332 88 W HA 0.366 5.025 4.660 -0.001 0.000 0.306 88 W C 0.620 177.216 176.519 0.129 0.000 1.149 88 W CA -0.172 57.229 57.345 0.094 0.000 1.271 88 W CB 1.405 30.906 29.460 0.069 0.000 1.243 88 W HN 1.034 nan 8.180 nan 0.000 0.459 89 N N 1.191 120.086 118.700 0.325 0.000 2.398 89 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 89 N C 0.797 176.425 175.510 0.197 0.000 1.122 89 N CA 0.404 53.605 53.050 0.252 0.000 0.866 89 N CB -0.426 38.188 38.487 0.212 0.000 0.970 89 N HN 0.309 nan 8.380 nan 0.000 0.462 90 N N -0.042 118.781 118.700 0.204 0.000 2.398 90 N HA -0.023 4.717 4.740 -0.001 0.000 0.188 90 N C -0.462 175.104 175.510 0.093 0.000 1.122 90 N CA 0.274 53.400 53.050 0.126 0.000 0.866 90 N CB 0.191 38.738 38.487 0.101 0.000 0.970 90 N HN 0.102 nan 8.380 nan 0.000 0.462 91 K N -0.537 119.937 120.400 0.124 0.000 2.221 91 K HA 0.492 4.811 4.320 -0.001 0.000 0.243 91 K C -0.874 175.779 176.600 0.088 0.000 0.968 91 K CA -0.481 55.859 56.287 0.087 0.000 0.846 91 K CB 1.900 34.455 32.500 0.092 0.000 1.141 91 K HN -0.205 nan 8.250 nan 0.000 0.434 92 T N 3.006 117.592 114.554 0.055 0.000 2.840 92 T HA 0.404 4.754 4.350 -0.001 0.000 0.287 92 T C -2.404 172.309 174.700 0.022 0.000 0.991 92 T CA -1.425 60.696 62.100 0.035 0.000 0.964 92 T CB 1.178 70.057 68.868 0.018 0.000 0.954 92 T HN 0.465 nan 8.240 nan 0.000 0.438 93 P HA 0.223 nan 4.420 nan 0.000 0.275 93 P C -0.243 177.106 177.300 0.082 0.000 1.266 93 P CA -0.621 62.479 63.100 0.001 0.000 0.793 93 P CB 0.659 32.325 31.700 -0.056 0.000 1.074 94 N N -0.575 118.193 118.700 0.112 0.000 2.395 94 N HA 0.076 4.816 4.740 -0.001 0.000 0.246 94 N C 0.175 175.896 175.510 0.352 0.000 1.246 94 N CA 0.172 53.385 53.050 0.271 0.000 0.879 94 N CB 0.216 38.929 38.487 0.376 0.000 1.098 94 N HN 0.321 nan 8.380 nan 0.000 0.444 95 S N 1.843 117.756 115.700 0.355 0.000 2.462 95 S HA 0.344 4.813 4.470 -0.001 0.000 0.294 95 S C -0.065 174.718 174.600 0.305 0.000 1.144 95 S CA -0.814 57.602 58.200 0.361 0.000 1.088 95 S CB 0.343 63.808 63.200 0.442 0.000 1.009 95 S HN 0.315 nan 8.310 nan 0.000 0.484 96 I N 4.651 125.326 120.570 0.175 0.000 2.533 96 I HA 0.195 4.364 4.170 -0.001 0.000 0.284 96 I C 1.111 177.178 176.117 -0.083 0.000 1.109 96 I CA -0.160 61.124 61.300 -0.026 0.000 1.412 96 I CB 1.158 39.132 38.000 -0.044 0.000 1.396 96 I HN 0.870 nan 8.210 nan 0.000 0.543 97 A N 5.462 128.049 122.820 -0.389 0.000 1.984 97 A HA 0.704 5.023 4.320 -0.001 0.000 0.203 97 A C 0.805 178.171 177.584 -0.364 0.000 1.292 97 A CA 0.728 52.383 52.037 -0.637 0.000 0.782 97 A CB 0.249 18.413 19.000 -1.394 0.000 0.924 97 A HN 0.719 nan 8.150 nan 0.000 0.475 98 A N -1.155 121.478 122.820 -0.312 0.000 2.593 98 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 98 A C -1.292 176.195 177.584 -0.163 0.000 1.126 98 A CA -0.307 51.611 52.037 -0.197 0.000 0.695 98 A CB 0.895 19.785 19.000 -0.184 0.000 1.290 98 A HN 0.737 nan 8.150 nan 0.000 0.414 99 I N 0.618 121.124 120.570 -0.108 0.000 2.722 99 I HA 0.633 4.802 4.170 -0.001 0.000 0.295 99 I C -0.567 175.516 176.117 -0.057 0.000 1.161 99 I CA -0.222 61.028 61.300 -0.084 0.000 1.032 99 I CB 2.244 40.214 38.000 -0.051 0.000 1.244 99 I HN 0.905 nan 8.210 nan 0.000 0.421 100 S N 7.000 122.669 115.700 -0.052 0.000 2.526 100 S HA 0.782 5.251 4.470 -0.001 0.000 0.293 100 S C -0.945 173.642 174.600 -0.021 0.000 1.092 100 S CA -0.817 57.362 58.200 -0.036 0.000 0.980 100 S CB 1.946 65.121 63.200 -0.041 0.000 1.048 100 S HN 0.628 nan 8.310 nan 0.000 0.483 101 M N 2.229 121.822 119.600 -0.012 0.000 2.259 101 M HA 0.491 4.970 4.480 -0.001 0.000 0.304 101 M C -0.861 175.436 176.300 -0.005 0.000 1.019 101 M CA -0.135 55.164 55.300 -0.002 0.000 0.922 101 M CB 2.316 34.920 32.600 0.006 0.000 1.600 101 M HN 0.909 nan 8.290 nan 0.000 0.433 102 E N 4.406 124.604 120.200 -0.004 0.000 2.224 102 E HA 0.631 4.980 4.350 -0.001 0.000 0.265 102 E C -1.308 175.291 176.600 -0.002 0.000 0.878 102 E CA -0.552 55.845 56.400 -0.005 0.000 0.759 102 E CB 1.552 31.247 29.700 -0.009 0.000 1.164 102 E HN 0.577 nan 8.360 nan 0.000 0.414 103 K N 0.000 120.399 120.400 -0.002 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 103 K CB 0.000 32.500 32.500 0.001 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543