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 1nbx_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAES XXXXXESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.661 3.960 -2.165 0.000 0.244 16 G C 0.000 174.759 174.900 -0.235 0.000 0.946 16 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 17 I N 2.022 122.341 120.570 -0.417 0.000 2.585 17 I HA 0.100 2.971 4.170 -2.165 0.000 0.254 17 I C 1.001 177.116 176.117 -0.003 0.000 1.129 17 I CA 0.777 61.882 61.300 -0.324 0.000 1.455 17 I CB -0.041 37.596 38.000 -0.604 0.000 1.111 17 I HN 0.011 nan 8.210 nan 0.000 0.433 18 T N 2.076 116.559 114.554 -0.120 0.000 2.871 18 T HA 0.372 3.423 4.350 -2.165 0.000 0.296 18 T C 0.299 174.964 174.700 -0.059 0.000 0.998 18 T CA 0.929 62.976 62.100 -0.088 0.000 1.162 18 T CB 0.384 69.191 68.868 -0.102 0.000 0.947 18 T HN 0.678 nan 8.240 nan 0.000 0.536 19 G N 2.724 111.485 108.800 -0.065 0.000 2.340 19 G HA2 0.218 2.879 3.960 -2.165 0.000 0.282 19 G HA3 0.218 2.879 3.960 -2.165 0.000 0.282 19 G C -0.856 173.941 174.900 -0.171 0.000 1.312 19 G CA -0.966 44.044 45.100 -0.151 0.000 0.942 19 G HN 0.661 nan 8.290 nan 0.000 0.495 20 T N 0.659 115.033 114.554 -0.301 0.000 2.799 20 T HA 0.585 3.637 4.350 -2.165 0.000 0.286 20 T C -1.046 173.311 174.700 -0.571 0.000 0.973 20 T CA 0.332 62.231 62.100 -0.335 0.000 1.035 20 T CB 0.806 69.487 68.868 -0.311 0.000 0.932 20 T HN 0.446 nan 8.240 nan 0.000 0.469 21 W N 1.936 123.012 121.300 -0.374 0.000 2.819 21 W HA 0.587 3.947 4.660 -2.167 0.000 0.337 21 W C -1.221 175.155 176.519 -0.238 0.000 1.077 21 W CA -0.946 56.263 57.345 -0.227 0.000 1.226 21 W CB 1.315 30.718 29.460 -0.096 0.000 1.419 21 W HN 0.562 nan 8.180 nan 0.000 0.502 22 Y N 3.089 123.699 120.300 0.517 0.000 2.350 22 Y HA 0.263 3.512 4.550 -2.168 0.000 0.338 22 Y C 0.622 176.692 175.900 0.282 0.000 0.961 22 Y CA -1.274 57.050 58.100 0.374 0.000 1.100 22 Y CB 0.917 39.501 38.460 0.206 0.000 1.179 22 Y HN 0.406 nan 8.280 nan 0.000 0.454 23 N N 0.842 119.699 118.700 0.262 0.000 2.495 23 N HA 0.076 3.518 4.740 -2.165 0.000 0.294 23 N C 0.671 176.186 175.510 0.008 0.000 1.276 23 N CA -0.353 52.585 53.050 -0.186 0.000 0.973 23 N CB 0.480 38.658 38.487 -0.516 0.000 1.143 23 N HN 0.481 nan 8.380 nan 0.000 0.589 24 Q N -0.692 119.076 119.800 -0.052 0.000 2.226 24 Q HA 0.067 3.108 4.340 -2.165 0.000 0.204 24 Q C 0.833 176.860 176.000 0.045 0.000 0.975 24 Q CA 1.199 57.011 55.803 0.015 0.000 0.866 24 Q CB -0.410 28.333 28.738 0.008 0.000 0.915 24 Q HN 0.608 nan 8.270 nan 0.000 0.440 25 L N -0.803 120.456 121.223 0.061 0.000 3.017 25 L HA 0.382 3.423 4.340 -2.165 0.000 0.255 25 L C 0.833 177.761 176.870 0.097 0.000 1.247 25 L CA 0.069 54.950 54.840 0.069 0.000 1.038 25 L CB 0.209 42.305 42.059 0.061 0.000 1.380 25 L HN 0.154 nan 8.230 nan 0.000 0.548 26 G N -0.379 108.498 108.800 0.128 0.000 2.179 26 G HA2 -0.284 2.378 3.960 -2.165 0.000 0.257 26 G HA3 -0.284 2.378 3.960 -2.165 0.000 0.257 26 G C 0.295 175.322 174.900 0.212 0.000 1.010 26 G CA 0.422 45.614 45.100 0.153 0.000 0.736 26 G HN 0.362 nan 8.290 nan 0.000 0.513 27 S N -0.134 115.732 115.700 0.275 0.000 2.586 27 S HA 0.661 3.832 4.470 -2.165 0.000 0.274 27 S C 0.448 175.303 174.600 0.424 0.000 1.281 27 S CA 0.133 58.523 58.200 0.317 0.000 1.035 27 S CB 1.384 64.843 63.200 0.432 0.000 0.962 27 S HN 0.380 nan 8.310 nan 0.000 0.512 28 T N 3.509 118.208 114.554 0.241 0.000 2.770 28 T HA 0.528 3.580 4.350 -2.165 0.000 0.283 28 T C -1.110 173.570 174.700 -0.034 0.000 0.988 28 T CA -0.205 61.997 62.100 0.170 0.000 0.957 28 T CB 0.107 69.044 68.868 0.114 0.000 0.930 28 T HN 0.318 nan 8.240 nan 0.000 0.443 29 F N 2.905 122.818 119.950 -0.060 0.000 2.449 29 F HA 0.562 3.769 4.527 -2.199 0.000 0.342 29 F C 0.131 175.811 175.800 -0.199 0.000 1.127 29 F CA -1.247 56.657 58.000 -0.160 0.000 0.975 29 F CB 1.083 39.924 39.000 -0.264 0.000 1.146 29 F HN 0.368 nan 8.300 nan 0.000 0.444 30 I N 5.190 125.695 120.570 -0.109 0.000 2.354 30 I HA 0.448 3.319 4.170 -2.165 0.000 0.286 30 I C -0.736 175.287 176.117 -0.157 0.000 1.007 30 I CA -0.979 60.253 61.300 -0.113 0.000 1.167 30 I CB 1.313 39.247 38.000 -0.111 0.000 1.320 30 I HN 0.357 nan 8.210 nan 0.000 0.458 31 V N 2.603 122.432 119.914 -0.143 0.000 2.680 31 V HA 0.645 3.466 4.120 -2.165 0.000 0.309 31 V C -0.281 175.714 176.094 -0.164 0.000 1.052 31 V CA -0.095 62.069 62.300 -0.227 0.000 0.908 31 V CB 1.983 33.566 31.823 -0.400 0.000 1.001 31 V HN 0.633 nan 8.190 nan 0.000 0.431 32 T N 5.148 119.603 114.554 -0.166 0.000 2.770 32 T HA 0.735 3.786 4.350 -2.165 0.000 0.283 32 T C 0.091 174.699 174.700 -0.153 0.000 0.988 32 T CA 0.200 62.221 62.100 -0.132 0.000 0.957 32 T CB 1.211 70.025 68.868 -0.091 0.000 0.930 32 T HN 1.364 nan 8.240 nan 0.000 0.443 33 A N 3.215 125.920 122.820 -0.192 0.000 2.316 33 A HA 0.692 3.713 4.320 -2.165 0.000 0.311 33 A C 0.869 178.436 177.584 -0.028 0.000 1.339 33 A CA -0.636 51.250 52.037 -0.253 0.000 0.960 33 A CB -0.007 18.635 19.000 -0.595 0.000 1.152 33 A HN 0.909 nan 8.150 nan 0.000 0.547 34 G N 0.571 109.437 108.800 0.111 0.000 2.539 34 G HA2 0.467 3.128 3.960 -2.165 0.000 0.258 34 G HA3 0.467 3.128 3.960 -2.165 0.000 0.258 34 G C 1.006 176.014 174.900 0.179 0.000 1.202 34 G CA 0.100 45.272 45.100 0.120 0.000 0.851 34 G HN 1.215 nan 8.290 nan 0.000 0.556 35 A N 0.480 123.356 122.820 0.093 0.000 2.066 35 A HA 0.002 3.023 4.320 -2.165 0.000 0.218 35 A C 1.776 179.375 177.584 0.026 0.000 1.157 35 A CA 1.782 53.862 52.037 0.072 0.000 0.670 35 A CB -0.106 18.917 19.000 0.038 0.000 0.804 35 A HN 0.644 nan 8.150 nan 0.000 0.453 36 D N -2.125 118.287 120.400 0.020 0.000 2.328 36 D HA 0.256 3.597 4.640 -2.165 0.000 0.221 36 D C 1.100 177.362 176.300 -0.063 0.000 1.072 36 D CA 0.836 54.824 54.000 -0.020 0.000 0.850 36 D CB -0.431 40.367 40.800 -0.003 0.000 0.922 36 D HN 0.704 nan 8.370 nan 0.000 0.516 37 G N -0.351 108.396 108.800 -0.089 0.000 2.176 37 G HA2 -0.105 2.557 3.960 -2.165 0.000 0.232 37 G HA3 -0.105 2.557 3.960 -2.165 0.000 0.232 37 G C 0.405 175.344 174.900 0.065 0.000 0.986 37 G CA 0.020 44.945 45.100 -0.291 0.000 0.643 37 G HN 0.782 nan 8.290 nan 0.000 0.522 38 A N -0.023 122.893 122.820 0.161 0.000 2.354 38 A HA 0.791 3.812 4.320 -2.165 0.000 0.269 38 A C -0.305 177.387 177.584 0.180 0.000 1.109 38 A CA -0.083 52.042 52.037 0.147 0.000 0.800 38 A CB 0.982 20.026 19.000 0.073 0.000 1.045 38 A HN 0.876 nan 8.150 nan 0.000 0.489 39 L N 2.171 123.462 121.223 0.114 0.000 2.333 39 L HA 0.681 3.723 4.340 -2.165 0.000 0.280 39 L C 0.444 177.293 176.870 -0.036 0.000 1.004 39 L CA 0.331 55.173 54.840 0.003 0.000 0.820 39 L CB 1.819 43.884 42.059 0.009 0.000 1.247 39 L HN 0.933 nan 8.230 nan 0.000 0.416 40 T N 0.137 114.638 114.554 -0.089 0.000 2.903 40 T HA 0.998 4.049 4.350 -2.165 0.000 0.299 40 T C -0.213 174.399 174.700 -0.146 0.000 1.093 40 T CA -0.180 61.866 62.100 -0.090 0.000 1.002 40 T CB 2.304 71.139 68.868 -0.056 0.000 1.127 40 T HN 0.956 nan 8.240 nan 0.000 0.488 41 G N 0.809 109.519 108.800 -0.150 0.000 2.399 41 G HA2 0.560 3.221 3.960 -2.165 0.000 0.256 41 G HA3 0.560 3.221 3.960 -2.165 0.000 0.256 41 G C -0.845 173.956 174.900 -0.165 0.000 1.236 41 G CA -0.072 44.927 45.100 -0.168 0.000 0.914 41 G HN 1.637 nan 8.290 nan 0.000 0.482 42 T N -2.469 111.972 114.554 -0.189 0.000 2.903 42 T HA 0.856 3.907 4.350 -2.165 0.000 0.299 42 T C -0.527 173.998 174.700 -0.292 0.000 1.093 42 T CA 0.203 62.194 62.100 -0.182 0.000 1.002 42 T CB 1.868 70.660 68.868 -0.126 0.000 1.127 42 T HN 2.143 nan 8.240 nan 0.000 0.488 43 A N 2.018 124.648 122.820 -0.317 0.000 2.304 43 A HA 0.711 3.732 4.320 -2.165 0.000 0.314 43 A C -0.337 177.127 177.584 -0.199 0.000 1.187 43 A CA -0.841 50.837 52.037 -0.599 0.000 0.810 43 A CB 0.693 19.296 19.000 -0.661 0.000 1.183 43 A HN 0.844 nan 8.150 nan 0.000 0.487 44 E N 2.393 122.460 120.200 -0.222 0.000 2.185 44 E HA 0.499 3.550 4.350 -2.165 0.000 0.261 44 E C -0.713 175.896 176.600 0.015 0.000 0.879 44 E CA -0.551 55.830 56.400 -0.033 0.000 0.756 44 E CB 1.789 31.464 29.700 -0.041 0.000 1.152 44 E HN 0.474 nan 8.360 nan 0.000 0.416 52 S N 0.432 116.050 115.700 -0.135 0.000 2.602 52 S HA 0.254 3.426 4.470 -2.165 0.000 0.240 52 S C 0.176 174.782 174.600 0.010 0.000 0.992 52 S CA -0.405 57.805 58.200 0.018 0.000 0.971 52 S CB 0.215 63.447 63.200 0.054 0.000 0.855 52 S HN 0.119 nan 8.310 nan 0.000 0.481 53 R N 0.789 121.137 120.500 -0.255 0.000 2.445 53 R HA 0.565 3.607 4.340 -2.165 0.000 0.308 53 R C -1.812 174.244 176.300 -0.407 0.000 0.961 53 R CA -0.333 55.664 56.100 -0.171 0.000 0.862 53 R CB 0.760 30.992 30.300 -0.114 0.000 1.144 53 R HN 0.099 nan 8.270 nan 0.000 0.447 54 Y N 1.814 122.114 120.300 -0.001 0.000 2.524 54 Y HA 0.353 3.692 4.550 -2.018 0.000 0.347 54 Y C -0.316 175.511 175.900 -0.122 0.000 1.005 54 Y CA -1.116 56.961 58.100 -0.038 0.000 1.025 54 Y CB 2.183 40.613 38.460 -0.050 0.000 1.275 54 Y HN 0.211 nan 8.280 nan 0.000 0.460 55 V N 4.238 124.172 119.914 0.033 0.000 2.614 55 V HA 0.216 3.037 4.120 -2.165 0.000 0.291 55 V C -0.222 175.835 176.094 -0.063 0.000 1.049 55 V CA -0.328 61.951 62.300 -0.034 0.000 1.038 55 V CB 0.535 32.344 31.823 -0.024 0.000 0.980 55 V HN 0.556 nan 8.190 nan 0.000 0.481 56 L N 3.140 124.306 121.223 -0.095 0.000 2.333 56 L HA 1.009 4.050 4.340 -2.165 0.000 0.269 56 L C -0.331 176.510 176.870 -0.049 0.000 1.010 56 L CA -0.042 54.750 54.840 -0.080 0.000 0.818 56 L CB 2.161 44.096 42.059 -0.208 0.000 1.306 56 L HN 0.551 nan 8.230 nan 0.000 0.430 57 T N 0.569 115.146 114.554 0.038 0.000 2.894 57 T HA 0.889 3.941 4.350 -2.165 0.000 0.309 57 T C -0.536 174.251 174.700 0.145 0.000 1.208 57 T CA 0.107 62.237 62.100 0.050 0.000 1.016 57 T CB 1.489 70.378 68.868 0.035 0.000 1.192 57 T HN 1.363 nan 8.240 nan 0.000 0.491 58 G N 2.373 111.255 108.800 0.137 0.000 2.428 58 G HA2 0.639 3.300 3.960 -2.165 0.000 0.305 58 G HA3 0.639 3.300 3.960 -2.165 0.000 0.305 58 G C -2.121 172.877 174.900 0.164 0.000 1.260 58 G CA -0.748 44.466 45.100 0.191 0.000 0.853 58 G HN 0.705 nan 8.290 nan 0.000 0.480 59 R N -1.022 119.590 120.500 0.187 0.000 2.740 59 R HA 0.640 3.681 4.340 -2.165 0.000 0.273 59 R C -1.596 174.854 176.300 0.250 0.000 0.998 59 R CA -0.662 55.544 56.100 0.177 0.000 0.900 59 R CB 1.756 32.108 30.300 0.087 0.000 1.223 59 R HN 0.936 nan 8.270 nan 0.000 0.466 60 Y N -2.121 118.198 120.300 0.032 0.000 2.615 60 Y HA 0.439 3.690 4.550 -2.165 0.000 0.341 60 Y C -0.893 175.019 175.900 0.019 0.000 1.089 60 Y CA -1.680 56.436 58.100 0.027 0.000 1.049 60 Y CB 1.032 39.500 38.460 0.013 0.000 1.296 60 Y HN 0.444 nan 8.280 nan 0.000 0.470 61 D N 1.336 121.686 120.400 -0.085 0.000 2.344 61 D HA 0.143 3.484 4.640 -2.165 0.000 0.253 61 D C 0.630 176.735 176.300 -0.325 0.000 1.255 61 D CA 0.462 54.360 54.000 -0.169 0.000 0.894 61 D CB 0.854 41.651 40.800 -0.005 0.000 1.067 61 D HN 0.677 nan 8.370 nan 0.000 0.492 62 S N 2.295 117.669 115.700 -0.543 0.000 2.603 62 S HA 0.193 3.364 4.470 -2.165 0.000 0.220 62 S C 0.862 175.400 174.600 -0.103 0.000 0.967 62 S CA -0.109 57.842 58.200 -0.415 0.000 0.920 62 S CB 0.295 63.246 63.200 -0.414 0.000 0.773 62 S HN 0.471 nan 8.310 nan 0.000 0.529 63 A N 2.575 125.354 122.820 -0.069 0.000 3.216 63 A HA 0.593 3.614 4.320 -2.165 0.000 0.321 63 A C -2.687 174.905 177.584 0.013 0.000 1.042 63 A CA -1.274 50.757 52.037 -0.010 0.000 0.838 63 A CB 0.472 19.461 19.000 -0.018 0.000 1.136 63 A HN 0.333 nan 8.150 nan 0.000 0.483 64 P HA 0.504 nan 4.420 nan 0.000 0.276 64 P C 0.334 177.666 177.300 0.053 0.000 1.252 64 P CA -0.079 63.059 63.100 0.062 0.000 0.802 64 P CB 1.064 32.831 31.700 0.111 0.000 1.035 65 A N 1.108 123.956 122.820 0.047 0.000 2.327 65 A HA 0.420 3.441 4.320 -2.165 0.000 0.255 65 A C 0.791 178.402 177.584 0.046 0.000 1.099 65 A CA 0.228 52.288 52.037 0.038 0.000 0.801 65 A CB -0.555 18.463 19.000 0.030 0.000 1.062 65 A HN 0.639 nan 8.150 nan 0.000 0.496 66 T N -1.732 112.845 114.554 0.038 0.000 3.393 66 T HA 0.365 3.416 4.350 -2.165 0.000 0.255 66 T C -0.490 174.228 174.700 0.029 0.000 1.008 66 T CA 0.150 62.273 62.100 0.039 0.000 1.053 66 T CB -0.255 68.636 68.868 0.038 0.000 1.120 66 T HN 0.626 nan 8.240 nan 0.000 0.538 67 D N -0.075 120.341 120.400 0.027 0.000 2.501 67 D HA 0.300 3.642 4.640 -2.165 0.000 0.224 67 D C 1.522 177.832 176.300 0.018 0.000 1.202 67 D CA -0.100 53.912 54.000 0.020 0.000 0.829 67 D CB -0.269 40.542 40.800 0.017 0.000 1.023 67 D HN 0.578 nan 8.370 nan 0.000 0.499 68 G N -0.297 108.515 108.800 0.020 0.000 2.175 68 G HA2 -0.260 2.401 3.960 -2.165 0.000 0.244 68 G HA3 -0.260 2.401 3.960 -2.165 0.000 0.244 68 G C 0.326 175.234 174.900 0.012 0.000 0.982 68 G CA 0.134 45.243 45.100 0.014 0.000 0.641 68 G HN 0.399 nan 8.290 nan 0.000 0.527 69 S N 0.354 116.066 115.700 0.021 0.000 2.592 69 S HA 0.595 3.766 4.470 -2.165 0.000 0.271 69 S C 1.130 175.748 174.600 0.030 0.000 1.326 69 S CA 0.219 58.432 58.200 0.023 0.000 1.024 69 S CB 1.303 64.520 63.200 0.028 0.000 0.921 69 S HN 1.168 nan 8.310 nan 0.000 0.527 70 G N 0.861 109.677 108.800 0.027 0.000 2.588 70 G HA2 0.450 3.111 3.960 -2.165 0.000 0.281 70 G HA3 0.450 3.111 3.960 -2.165 0.000 0.281 70 G C -0.729 174.228 174.900 0.095 0.000 1.236 70 G CA -0.471 44.652 45.100 0.038 0.000 0.969 70 G HN 0.581 nan 8.290 nan 0.000 0.504 71 T N 0.642 115.298 114.554 0.169 0.000 2.749 71 T HA 0.562 3.613 4.350 -2.165 0.000 0.287 71 T C 0.511 175.314 174.700 0.171 0.000 0.970 71 T CA -0.026 62.195 62.100 0.201 0.000 0.980 71 T CB 1.222 70.281 68.868 0.320 0.000 0.924 71 T HN 0.797 nan 8.240 nan 0.000 0.456 72 A N 3.850 126.745 122.820 0.124 0.000 2.425 72 A HA 0.678 3.700 4.320 -2.165 0.000 0.249 72 A C -0.252 177.408 177.584 0.127 0.000 1.084 72 A CA -0.299 51.795 52.037 0.094 0.000 0.781 72 A CB -0.320 18.716 19.000 0.060 0.000 1.019 72 A HN 0.796 nan 8.150 nan 0.000 0.490 73 L N -0.720 120.565 121.223 0.103 0.000 2.630 73 L HA 1.031 4.072 4.340 -2.165 0.000 0.258 73 L C -0.134 176.771 176.870 0.058 0.000 1.072 73 L CA -0.132 54.788 54.840 0.132 0.000 0.885 73 L CB 1.178 43.340 42.059 0.173 0.000 1.502 73 L HN 1.142 nan 8.230 nan 0.000 0.406 74 G N -1.310 107.548 108.800 0.096 0.000 2.720 74 G HA2 0.673 3.334 3.960 -2.165 0.000 0.295 74 G HA3 0.673 3.334 3.960 -2.165 0.000 0.295 74 G C -2.459 172.556 174.900 0.192 0.000 1.437 74 G CA -0.165 44.947 45.100 0.020 0.000 0.886 74 G HN 1.377 nan 8.290 nan 0.000 0.509 75 W N -0.454 120.920 121.300 0.123 0.000 3.074 75 W HA 0.819 4.161 4.660 -2.195 0.000 0.332 75 W C -1.087 175.575 176.519 0.239 0.000 1.253 75 W CA -1.375 56.036 57.345 0.111 0.000 1.180 75 W CB 0.978 30.435 29.460 -0.004 0.000 1.445 75 W HN 0.590 nan 8.180 nan 0.000 0.573 76 T N 1.764 116.601 114.554 0.472 0.000 2.861 76 T HA 0.586 3.637 4.350 -2.165 0.000 0.287 76 T C -1.445 173.436 174.700 0.302 0.000 1.003 76 T CA -0.620 61.683 62.100 0.338 0.000 0.977 76 T CB 1.772 70.733 68.868 0.155 0.000 0.996 76 T HN 0.426 nan 8.240 nan 0.000 0.448 77 V N 2.515 122.557 119.914 0.213 0.000 2.378 77 V HA 0.698 3.519 4.120 -2.165 0.000 0.288 77 V C 0.228 176.044 176.094 -0.463 0.000 1.016 77 V CA -0.991 61.183 62.300 -0.209 0.000 0.840 77 V CB 1.290 32.779 31.823 -0.557 0.000 0.994 77 V HN 1.104 nan 8.190 nan 0.000 0.431 78 A N 4.292 126.921 122.820 -0.318 0.000 2.328 78 A HA 0.510 3.531 4.320 -2.165 0.000 0.284 78 A C -0.456 176.945 177.584 -0.305 0.000 1.160 78 A CA -0.349 51.538 52.037 -0.251 0.000 0.818 78 A CB 0.142 19.109 19.000 -0.056 0.000 1.087 78 A HN 0.942 nan 8.150 nan 0.000 0.504 79 W N 2.742 124.006 121.300 -0.060 0.000 1.809 79 W HA 0.343 4.901 4.660 -0.171 0.000 0.399 79 W C 0.733 177.272 176.519 0.035 0.000 0.636 79 W CA -0.069 57.129 57.345 -0.245 0.000 2.178 79 W CB 0.234 29.489 29.460 -0.343 0.000 1.632 79 W HN 0.595 nan 8.180 nan 0.000 0.470 80 K N 2.625 123.232 120.400 0.345 0.000 2.443 80 K HA 0.247 3.268 4.320 -2.165 0.000 0.252 80 K C -0.361 176.427 176.600 0.314 0.000 0.933 80 K CA -0.469 56.005 56.287 0.311 0.000 0.792 80 K CB 1.030 33.616 32.500 0.143 0.000 1.185 80 K HN 0.210 nan 8.250 nan 0.000 0.425 81 N N 1.572 120.388 118.700 0.193 0.000 3.512 81 N HA 0.152 3.593 4.740 -2.165 0.000 0.360 81 N C -0.067 175.407 175.510 -0.060 0.000 1.593 81 N CA -0.578 52.470 53.050 -0.003 0.000 0.672 81 N CB -0.050 38.313 38.487 -0.206 0.000 2.105 81 N HN 0.569 nan 8.380 nan 0.000 0.645 82 N N -1.973 116.604 118.700 -0.205 0.000 2.463 82 N HA 0.100 3.541 4.740 -2.165 0.000 0.181 82 N C 0.113 175.305 175.510 -0.529 0.000 1.078 82 N CA 0.521 53.324 53.050 -0.413 0.000 0.902 82 N CB 0.065 38.185 38.487 -0.610 0.000 0.970 82 N HN 0.361 nan 8.380 nan 0.000 0.451 83 Y N 0.151 120.426 120.300 -0.040 0.000 2.558 83 Y HA 0.325 3.572 4.550 -2.172 0.000 0.273 83 Y C 0.491 176.392 175.900 0.001 0.000 1.100 83 Y CA -0.174 57.911 58.100 -0.024 0.000 1.276 83 Y CB 0.568 39.002 38.460 -0.044 0.000 1.196 83 Y HN -0.166 nan 8.280 nan 0.000 0.527 84 R N 0.047 120.651 120.500 0.172 0.000 2.799 84 R HA 0.505 3.547 4.340 -2.165 0.000 0.270 84 R C -1.722 174.659 176.300 0.136 0.000 1.010 84 R CA -1.053 55.135 56.100 0.146 0.000 0.916 84 R CB 1.552 31.959 30.300 0.179 0.000 1.228 84 R HN -0.122 nan 8.270 nan 0.000 0.469 85 N N -0.306 118.417 118.700 0.039 0.000 2.578 85 N HA 0.258 3.700 4.740 -2.165 0.000 0.282 85 N C -1.234 174.134 175.510 -0.237 0.000 1.119 85 N CA -0.257 52.755 53.050 -0.064 0.000 0.948 85 N CB 2.189 40.581 38.487 -0.158 0.000 1.546 85 N HN 0.751 nan 8.380 nan 0.000 0.525 86 A N 2.237 124.996 122.820 -0.101 0.000 2.345 86 A HA 0.204 3.225 4.320 -2.165 0.000 0.225 86 A C 0.004 177.570 177.584 -0.029 0.000 1.243 86 A CA 0.040 52.020 52.037 -0.096 0.000 0.875 86 A CB -0.528 18.444 19.000 -0.046 0.000 0.929 86 A HN 0.785 nan 8.150 nan 0.000 0.502 87 H N 0.475 119.603 119.070 0.096 0.000 2.692 87 H HA -0.158 3.103 4.556 -2.159 0.000 0.316 87 H C 0.153 175.526 175.328 0.076 0.000 1.176 87 H CA 0.972 57.064 56.048 0.073 0.000 1.142 87 H CB -2.183 27.606 29.762 0.045 0.000 1.475 87 H HN 0.823 nan 8.280 nan 0.000 0.423 88 S N -1.687 114.132 115.700 0.197 0.000 2.596 88 S HA 0.926 4.097 4.470 -2.165 0.000 0.270 88 S C -0.642 174.092 174.600 0.223 0.000 1.155 88 S CA -0.427 57.890 58.200 0.195 0.000 0.827 88 S CB 3.303 66.611 63.200 0.181 0.000 1.130 88 S HN 0.899 nan 8.310 nan 0.000 0.467 89 A N 0.728 123.644 122.820 0.160 0.000 2.515 89 A HA 0.841 3.863 4.320 -2.165 0.000 0.298 89 A C -0.603 177.012 177.584 0.051 0.000 1.059 89 A CA -0.721 51.342 52.037 0.044 0.000 0.698 89 A CB 1.737 20.738 19.000 0.002 0.000 1.289 89 A HN 0.822 nan 8.150 nan 0.000 0.404 90 T N 1.914 116.450 114.554 -0.031 0.000 2.829 90 T HA 0.715 3.766 4.350 -2.165 0.000 0.280 90 T C -0.113 174.459 174.700 -0.214 0.000 0.999 90 T CA -0.043 61.938 62.100 -0.198 0.000 0.983 90 T CB 1.352 69.953 68.868 -0.445 0.000 0.968 90 T HN 1.033 nan 8.240 nan 0.000 0.446 91 T N 0.361 114.777 114.554 -0.231 0.000 2.841 91 T HA 0.635 3.686 4.350 -2.165 0.000 0.283 91 T C -1.020 173.558 174.700 -0.204 0.000 1.000 91 T CA -0.875 61.178 62.100 -0.079 0.000 0.977 91 T CB 1.162 70.022 68.868 -0.013 0.000 0.979 91 T HN 0.533 nan 8.240 nan 0.000 0.446 92 W N 1.629 122.749 121.300 -0.301 0.000 2.573 92 W HA 0.591 3.912 4.660 -2.233 0.000 0.326 92 W C 0.015 176.276 176.519 -0.430 0.000 1.049 92 W CA -0.879 56.217 57.345 -0.414 0.000 1.220 92 W CB 2.295 31.168 29.460 -0.980 0.000 1.373 92 W HN 0.725 nan 8.180 nan 0.000 0.507 93 S N 1.882 117.550 115.700 -0.053 0.000 2.519 93 S HA 0.875 4.047 4.470 -2.165 0.000 0.309 93 S C -0.167 174.407 174.600 -0.043 0.000 1.100 93 S CA 0.010 58.173 58.200 -0.062 0.000 1.059 93 S CB 1.325 64.507 63.200 -0.031 0.000 1.008 93 S HN 0.773 nan 8.310 nan 0.000 0.478 94 G N 2.835 111.605 108.800 -0.050 0.000 2.435 94 G HA2 0.528 3.189 3.960 -2.165 0.000 0.296 94 G HA3 0.528 3.189 3.960 -2.165 0.000 0.296 94 G C -2.189 172.716 174.900 0.009 0.000 1.240 94 G CA -0.681 44.410 45.100 -0.014 0.000 0.872 94 G HN 0.877 nan 8.290 nan 0.000 0.480 95 Q N -1.251 118.566 119.800 0.028 0.000 2.377 95 Q HA 0.578 3.619 4.340 -2.165 0.000 0.279 95 Q C -1.901 174.147 176.000 0.081 0.000 1.049 95 Q CA -1.054 54.787 55.803 0.064 0.000 0.825 95 Q CB 2.687 31.458 28.738 0.054 0.000 1.401 95 Q HN 0.727 nan 8.270 nan 0.000 0.404 96 Y N 1.392 121.680 120.300 -0.021 0.000 2.316 96 Y HA 0.509 3.759 4.550 -2.167 0.000 0.331 96 Y C -1.327 174.596 175.900 0.038 0.000 1.083 96 Y CA -0.450 57.632 58.100 -0.029 0.000 1.206 96 Y CB 1.253 39.692 38.460 -0.035 0.000 1.195 96 Y HN 0.481 nan 8.280 nan 0.000 0.497 97 V N 7.365 126.943 119.914 -0.560 0.000 2.376 97 V HA 0.510 3.331 4.120 -2.165 0.000 0.287 97 V C 0.617 176.291 176.094 -0.699 0.000 1.015 97 V CA -0.499 61.512 62.300 -0.481 0.000 0.834 97 V CB 0.909 32.627 31.823 -0.175 0.000 1.001 97 V HN 1.076 nan 8.190 nan 0.000 0.428 98 G N 2.551 110.953 108.800 -0.664 0.000 2.621 98 G HA2 0.688 3.349 3.960 -2.165 0.000 0.271 98 G HA3 0.688 3.349 3.960 -2.165 0.000 0.271 98 G C 0.338 175.181 174.900 -0.096 0.000 1.236 98 G CA 0.402 45.298 45.100 -0.339 0.000 0.958 98 G HN 1.573 nan 8.290 nan 0.000 0.512 99 G N -1.740 107.067 108.800 0.011 0.000 2.409 99 G HA2 0.383 3.044 3.960 -2.165 0.000 0.421 99 G HA3 0.383 3.044 3.960 -2.165 0.000 0.421 99 G C 1.012 175.931 174.900 0.031 0.000 1.259 99 G CA 0.587 45.697 45.100 0.017 0.000 1.011 99 G HN 1.693 nan 8.290 nan 0.000 0.497 100 A N -0.277 122.558 122.820 0.025 0.000 1.849 100 A HA 0.132 3.153 4.320 -2.165 0.000 0.217 100 A C 1.354 178.959 177.584 0.035 0.000 1.202 100 A CA 2.460 54.513 52.037 0.027 0.000 0.629 100 A CB -0.446 18.567 19.000 0.021 0.000 0.834 100 A HN 0.852 nan 8.150 nan 0.000 0.447 101 E N 0.144 120.367 120.200 0.039 0.000 2.490 101 E HA 0.525 3.577 4.350 -2.165 0.000 0.232 101 E C -0.332 176.316 176.600 0.081 0.000 1.091 101 E CA -0.275 56.160 56.400 0.058 0.000 1.050 101 E CB 0.727 30.460 29.700 0.055 0.000 1.342 101 E HN 0.579 nan 8.360 nan 0.000 0.454 102 A N 3.546 126.428 122.820 0.103 0.000 2.498 102 A HA 0.317 3.338 4.320 -2.165 0.000 0.239 102 A C 0.316 178.088 177.584 0.315 0.000 1.068 102 A CA 0.057 52.187 52.037 0.155 0.000 0.766 102 A CB 0.256 19.408 19.000 0.253 0.000 1.003 102 A HN 0.575 nan 8.150 nan 0.000 0.497 103 R N 1.153 121.819 120.500 0.277 0.000 2.734 103 R HA 0.678 3.719 4.340 -2.165 0.000 0.271 103 R C -1.851 174.546 176.300 0.162 0.000 1.021 103 R CA -0.804 55.522 56.100 0.376 0.000 0.893 103 R CB 1.124 31.564 30.300 0.233 0.000 1.244 103 R HN 0.469 nan 8.270 nan 0.000 0.464 104 I N 1.965 122.584 120.570 0.082 0.000 2.382 104 I HA 0.279 3.150 4.170 -2.165 0.000 0.286 104 I C -0.720 175.496 176.117 0.166 0.000 1.002 104 I CA -1.032 60.256 61.300 -0.020 0.000 1.135 104 I CB 1.749 39.543 38.000 -0.343 0.000 1.288 104 I HN 0.378 nan 8.210 nan 0.000 0.448 105 N N 5.103 123.870 118.700 0.112 0.000 2.426 105 N HA 0.454 3.895 4.740 -2.165 0.000 0.275 105 N C -0.309 175.278 175.510 0.129 0.000 1.019 105 N CA -0.176 52.952 53.050 0.130 0.000 0.941 105 N CB 1.991 40.522 38.487 0.074 0.000 1.123 105 N HN 0.657 nan 8.380 nan 0.000 0.486 106 T N -1.204 113.468 114.554 0.196 0.000 2.883 106 T HA 0.492 3.543 4.350 -2.165 0.000 0.296 106 T C -0.688 174.123 174.700 0.184 0.000 1.117 106 T CA -0.946 61.268 62.100 0.189 0.000 1.006 106 T CB 2.055 71.120 68.868 0.329 0.000 1.191 106 T HN 0.269 nan 8.240 nan 0.000 0.508 107 Q N 0.938 120.799 119.800 0.102 0.000 2.345 107 Q HA 0.531 3.572 4.340 -2.165 0.000 0.268 107 Q C -1.036 174.969 176.000 0.009 0.000 1.054 107 Q CA -0.956 54.846 55.803 -0.002 0.000 0.835 107 Q CB 2.523 31.220 28.738 -0.069 0.000 1.339 107 Q HN 0.857 nan 8.270 nan 0.000 0.447 108 W N 1.647 122.862 121.300 -0.143 0.000 2.962 108 W HA 0.745 4.205 4.660 -2.000 0.000 0.341 108 W C -2.003 174.368 176.519 -0.247 0.000 1.155 108 W CA -1.058 56.079 57.345 -0.346 0.000 1.165 108 W CB 0.776 29.809 29.460 -0.711 0.000 1.435 108 W HN 0.426 nan 8.180 nan 0.000 0.546 109 L N 3.522 124.811 121.223 0.111 0.000 2.381 109 L HA 0.432 3.473 4.340 -2.165 0.000 0.274 109 L C -1.010 175.947 176.870 0.146 0.000 0.988 109 L CA -1.044 53.856 54.840 0.101 0.000 0.824 109 L CB 1.983 44.044 42.059 0.003 0.000 1.263 109 L HN 0.263 nan 8.230 nan 0.000 0.410 110 L N 2.913 124.274 121.223 0.229 0.000 2.325 110 L HA 0.613 3.654 4.340 -2.165 0.000 0.281 110 L C -0.470 176.448 176.870 0.080 0.000 1.004 110 L CA 0.220 55.132 54.840 0.120 0.000 0.823 110 L CB 1.659 43.785 42.059 0.113 0.000 1.236 110 L HN 0.471 nan 8.230 nan 0.000 0.415 111 T N 3.513 118.100 114.554 0.056 0.000 2.797 111 T HA 0.574 3.625 4.350 -2.165 0.000 0.279 111 T C -0.193 174.536 174.700 0.049 0.000 0.991 111 T CA -0.349 61.773 62.100 0.038 0.000 0.979 111 T CB 1.131 70.015 68.868 0.027 0.000 0.943 111 T HN 0.664 nan 8.240 nan 0.000 0.444 112 S N 1.457 117.174 115.700 0.028 0.000 2.565 112 S HA 0.650 3.821 4.470 -2.165 0.000 0.290 112 S C 0.685 175.301 174.600 0.027 0.000 1.150 112 S CA -0.865 57.358 58.200 0.039 0.000 1.058 112 S CB 1.387 64.595 63.200 0.013 0.000 1.032 112 S HN 0.889 nan 8.310 nan 0.000 0.510 113 G N 2.025 110.854 108.800 0.048 0.000 2.364 113 G HA2 0.449 3.110 3.960 -2.165 0.000 0.267 113 G HA3 0.449 3.110 3.960 -2.165 0.000 0.267 113 G C 0.113 175.004 174.900 -0.015 0.000 1.233 113 G CA -0.298 44.809 45.100 0.012 0.000 0.885 113 G HN 0.669 nan 8.290 nan 0.000 0.490 114 T N -0.552 113.985 114.554 -0.029 0.000 2.942 114 T HA 0.729 3.780 4.350 -2.165 0.000 0.289 114 T C 0.721 175.403 174.700 -0.029 0.000 1.044 114 T CA -0.158 61.918 62.100 -0.041 0.000 1.023 114 T CB 1.608 70.436 68.868 -0.068 0.000 1.123 114 T HN 0.726 nan 8.240 nan 0.000 0.512 115 T N -0.340 114.201 114.554 -0.023 0.000 2.754 115 T HA 0.297 3.348 4.350 -2.165 0.000 0.286 115 T C 1.155 175.860 174.700 0.008 0.000 0.997 115 T CA -0.551 61.545 62.100 -0.007 0.000 0.982 115 T CB 0.330 69.199 68.868 0.001 0.000 1.027 115 T HN 0.618 nan 8.240 nan 0.000 0.529 116 E N 0.670 120.882 120.200 0.020 0.000 2.085 116 E HA -0.110 2.941 4.350 -2.165 0.000 0.194 116 E C 2.107 178.746 176.600 0.065 0.000 0.994 116 E CA 1.649 58.070 56.400 0.035 0.000 0.801 116 E CB -0.718 29.001 29.700 0.032 0.000 0.743 116 E HN 0.830 nan 8.360 nan 0.000 0.453 117 A N 0.212 123.076 122.820 0.073 0.000 2.307 117 A HA 0.088 3.109 4.320 -2.165 0.000 0.218 117 A C 1.224 178.920 177.584 0.187 0.000 1.228 117 A CA -0.012 52.101 52.037 0.127 0.000 0.857 117 A CB -0.275 18.785 19.000 0.100 0.000 0.897 117 A HN 0.140 nan 8.150 nan 0.000 0.495 118 N N -0.863 117.888 118.700 0.083 0.000 2.177 118 N HA 0.205 3.646 4.740 -2.165 0.000 0.218 118 N C 1.377 176.774 175.510 -0.188 0.000 1.182 118 N CA 0.511 53.535 53.050 -0.042 0.000 0.882 118 N CB 0.478 38.921 38.487 -0.074 0.000 1.052 118 N HN 0.407 nan 8.380 nan 0.000 0.519 119 A N 1.406 124.218 122.820 -0.014 0.000 2.014 119 A HA -0.102 2.920 4.320 -2.165 0.000 0.218 119 A C 1.888 179.464 177.584 -0.013 0.000 1.163 119 A CA 0.426 52.451 52.037 -0.020 0.000 0.652 119 A CB -0.759 18.266 19.000 0.042 0.000 0.808 119 A HN 0.670 nan 8.150 nan 0.000 0.449 120 W N 1.488 122.791 121.300 0.005 0.000 2.392 120 W HA -0.139 3.229 4.660 -2.153 0.000 0.279 120 W C 0.874 177.396 176.519 0.005 0.000 1.225 120 W CA 1.281 58.628 57.345 0.003 0.000 1.233 120 W CB -0.455 29.006 29.460 0.001 0.000 1.122 120 W HN 0.490 nan 8.180 nan 0.000 0.561 121 K N 1.348 121.201 120.400 -0.912 0.000 2.593 121 K HA 0.252 3.273 4.320 -2.165 0.000 0.208 121 K C 1.174 177.521 176.600 -0.421 0.000 1.051 121 K CA 0.565 56.318 56.287 -0.890 0.000 1.111 121 K CB -0.089 31.492 32.500 -1.531 0.000 0.849 121 K HN -0.032 nan 8.250 nan 0.000 0.479 122 S N -0.669 114.887 115.700 -0.239 0.000 2.528 122 S HA 0.022 3.193 4.470 -2.165 0.000 0.219 122 S C 0.367 174.922 174.600 -0.074 0.000 0.985 122 S CA -0.135 57.983 58.200 -0.136 0.000 0.914 122 S CB -0.030 63.121 63.200 -0.082 0.000 0.776 122 S HN 0.202 nan 8.310 nan 0.000 0.526 123 T N 2.553 117.070 114.554 -0.061 0.000 2.840 123 T HA 0.588 3.639 4.350 -2.165 0.000 0.287 123 T C -0.625 174.071 174.700 -0.006 0.000 0.991 123 T CA -0.597 61.495 62.100 -0.014 0.000 0.964 123 T CB 1.413 70.277 68.868 -0.006 0.000 0.954 123 T HN 0.176 nan 8.240 nan 0.000 0.438 124 L N 2.700 123.949 121.223 0.043 0.000 2.375 124 L HA 0.835 3.876 4.340 -2.165 0.000 0.268 124 L C -0.120 176.741 176.870 -0.016 0.000 1.058 124 L CA -1.055 53.817 54.840 0.054 0.000 0.803 124 L CB 1.489 43.660 42.059 0.188 0.000 1.212 124 L HN 0.318 nan 8.230 nan 0.000 0.451 125 V N 0.708 120.485 119.914 -0.228 0.000 2.823 125 V HA 0.984 3.805 4.120 -2.165 0.000 0.312 125 V C -0.208 175.289 176.094 -0.995 0.000 1.072 125 V CA 0.201 62.197 62.300 -0.508 0.000 0.937 125 V CB 1.794 33.442 31.823 -0.293 0.000 1.013 125 V HN 0.887 nan 8.190 nan 0.000 0.430 126 G N 3.910 111.723 108.800 -1.645 0.000 2.570 126 G HA2 0.664 3.326 3.960 -2.165 0.000 0.310 126 G HA3 0.664 3.326 3.960 -2.165 0.000 0.310 126 G C -1.542 172.661 174.900 -1.162 0.000 1.266 126 G CA -0.077 44.120 45.100 -1.504 0.000 0.825 126 G HN 1.537 nan 8.290 nan 0.000 0.483 127 H N -1.621 117.097 119.070 -0.587 0.000 2.961 127 H HA 0.835 4.098 4.556 -2.155 0.000 0.371 127 H C -1.930 173.549 175.328 0.252 0.000 1.190 127 H CA -0.924 55.040 56.048 -0.141 0.000 1.138 127 H CB 2.870 32.577 29.762 -0.092 0.000 1.816 127 H HN 0.375 nan 8.280 nan 0.000 0.551 128 D N 0.796 121.428 120.400 0.387 0.000 2.857 128 D HA 0.370 3.712 4.640 -2.165 0.000 0.227 128 D C -0.915 175.454 176.300 0.115 0.000 1.192 128 D CA -0.454 53.675 54.000 0.216 0.000 0.857 128 D CB 2.835 43.793 40.800 0.263 0.000 1.645 128 D HN 0.668 nan 8.370 nan 0.000 0.482 129 T N 1.940 116.462 114.554 -0.054 0.000 2.809 129 T HA 0.481 3.532 4.350 -2.165 0.000 0.284 129 T C -0.481 174.131 174.700 -0.146 0.000 0.992 129 T CA -0.458 61.654 62.100 0.019 0.000 0.957 129 T CB 0.317 69.241 68.868 0.094 0.000 0.942 129 T HN 0.064 nan 8.240 nan 0.000 0.439 130 F N 1.693 121.732 119.950 0.149 0.000 2.421 130 F HA 0.646 3.863 4.527 -2.184 0.000 0.337 130 F C 1.039 177.123 175.800 0.473 0.000 1.105 130 F CA -0.653 57.499 58.000 0.253 0.000 1.049 130 F CB 1.748 40.809 39.000 0.101 0.000 1.139 130 F HN 0.370 nan 8.300 nan 0.000 0.479 131 T N 1.827 116.802 114.554 0.702 0.000 2.901 131 T HA 0.289 3.340 4.350 -2.165 0.000 0.293 131 T C 0.633 175.554 174.700 0.368 0.000 1.084 131 T CA -0.998 61.425 62.100 0.538 0.000 1.008 131 T CB 2.103 71.158 68.868 0.313 0.000 1.170 131 T HN 0.452 nan 8.240 nan 0.000 0.509 132 K N 0.649 121.067 120.400 0.030 0.000 2.426 132 K HA 0.278 3.299 4.320 -2.165 0.000 0.193 132 K C 0.601 177.273 176.600 0.119 0.000 1.028 132 K CA 0.088 56.261 56.287 -0.189 0.000 1.047 132 K CB -0.131 32.161 32.500 -0.347 0.000 0.821 132 K HN 0.422 nan 8.250 nan 0.000 0.513 133 V N 0.000 120.014 119.914 0.166 0.000 2.409 133 V HA 0.000 2.821 4.120 -2.165 0.000 0.244 133 V CA 0.000 62.340 62.300 0.066 0.000 1.235 133 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556