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 2a6q_1_C DATA FIRST_RESID 7 DATA SEQUENCE GPHMRTISYS EARQNLSATM MKAVEDHAPI LITRQNGEAC VLMSLEEYNS DATA SEQUENCE LEETAYLLRS PANARRLMDS IDSLKSGKGT EKDIIE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.885 174.900 -0.025 0.000 0.946 7 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 8 P HA 0.331 nan 4.420 nan 0.000 0.250 8 P C -0.718 176.663 177.300 0.134 0.000 1.161 8 P CA 0.309 63.452 63.100 0.070 0.000 0.863 8 P CB -0.656 31.110 31.700 0.109 0.000 0.827 9 H N 0.443 119.520 119.070 0.013 0.000 2.041 9 H HA -0.227 4.329 4.556 0.000 0.000 0.325 9 H C 0.898 176.235 175.328 0.015 0.000 0.902 9 H CA 0.464 56.520 56.048 0.013 0.000 1.073 9 H CB -1.567 28.201 29.762 0.011 0.000 1.583 9 H HN 0.507 nan 8.280 nan 0.000 0.331 10 M N -0.939 118.708 119.600 0.079 0.000 2.240 10 M HA 0.147 4.627 4.480 0.000 0.000 0.317 10 M C 0.954 177.292 176.300 0.064 0.000 1.087 10 M CA -0.163 55.176 55.300 0.064 0.000 1.176 10 M CB 0.848 33.472 32.600 0.041 0.000 1.439 10 M HN 0.444 nan 8.290 nan 0.000 0.452 11 R N 1.464 121.996 120.500 0.053 0.000 2.619 11 R HA 0.086 4.426 4.340 0.000 0.000 0.268 11 R C -0.695 175.628 176.300 0.039 0.000 0.990 11 R CA 1.130 57.256 56.100 0.044 0.000 1.092 11 R CB 0.252 30.573 30.300 0.034 0.000 0.935 11 R HN 0.944 nan 8.270 nan 0.000 0.415 12 T N 1.917 116.493 114.554 0.037 0.000 2.916 12 T HA 0.697 5.047 4.350 0.000 0.000 0.292 12 T C -0.202 174.515 174.700 0.027 0.000 1.064 12 T CA -0.958 61.162 62.100 0.034 0.000 1.011 12 T CB 1.521 70.413 68.868 0.039 0.000 1.152 12 T HN 0.658 nan 8.240 nan 0.000 0.510 13 I N 0.888 121.474 120.570 0.027 0.000 2.828 13 I HA 0.464 4.634 4.170 0.000 0.000 0.295 13 I C -0.571 175.564 176.117 0.031 0.000 1.459 13 I CA -0.694 60.618 61.300 0.021 0.000 1.015 13 I CB 2.218 40.223 38.000 0.009 0.000 1.345 13 I HN 1.084 nan 8.210 nan 0.000 0.449 14 S N 4.799 120.516 115.700 0.029 0.000 2.603 14 S HA 0.149 4.619 4.470 0.000 0.000 0.268 14 S C 0.819 175.456 174.600 0.063 0.000 1.317 14 S CA -0.152 58.081 58.200 0.055 0.000 1.012 14 S CB 0.948 64.177 63.200 0.048 0.000 0.926 14 S HN 0.752 nan 8.310 nan 0.000 0.539 15 Y N 2.449 122.750 120.300 0.001 0.000 2.128 15 Y HA -0.173 4.376 4.550 -0.002 0.000 0.284 15 Y C 2.414 178.313 175.900 -0.001 0.000 1.154 15 Y CA 2.258 60.357 58.100 -0.001 0.000 1.149 15 Y CB -1.034 37.425 38.460 -0.002 0.000 0.976 15 Y HN 0.739 nan 8.280 nan 0.000 0.505 16 S N 0.045 115.693 115.700 -0.086 0.000 2.353 16 S HA -0.282 4.189 4.470 0.000 0.000 0.222 16 S C 1.947 176.448 174.600 -0.165 0.000 1.035 16 S CA 1.654 59.764 58.200 -0.149 0.000 1.025 16 S CB -0.513 62.682 63.200 -0.007 0.000 0.902 16 S HN 0.633 nan 8.310 nan 0.000 0.440 17 E N 1.035 121.179 120.200 -0.093 0.000 2.077 17 E HA -0.107 4.243 4.350 0.000 0.000 0.193 17 E C 2.184 178.722 176.600 -0.104 0.000 0.989 17 E CA 0.887 57.241 56.400 -0.075 0.000 0.800 17 E CB -0.261 29.417 29.700 -0.037 0.000 0.746 17 E HN 0.471 nan 8.360 nan 0.000 0.452 18 A N 1.482 124.228 122.820 -0.125 0.000 1.865 18 A HA -0.248 4.072 4.320 0.000 0.000 0.217 18 A C 2.183 179.657 177.584 -0.184 0.000 1.191 18 A CA 1.789 53.750 52.037 -0.126 0.000 0.623 18 A CB -0.668 18.271 19.000 -0.101 0.000 0.826 18 A HN 0.235 nan 8.150 nan 0.000 0.444 19 R N -0.383 119.915 120.500 -0.337 0.000 2.096 19 R HA -0.220 4.120 4.340 0.000 0.000 0.240 19 R C 2.301 178.492 176.300 -0.181 0.000 1.139 19 R CA 2.110 58.009 56.100 -0.334 0.000 0.952 19 R CB -0.354 29.617 30.300 -0.548 0.000 0.854 19 R HN 0.714 nan 8.270 nan 0.000 0.436 20 Q N -0.588 119.120 119.800 -0.154 0.000 2.230 20 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 20 Q C 0.276 176.235 176.000 -0.069 0.000 0.963 20 Q CA 1.345 57.092 55.803 -0.093 0.000 0.866 20 Q CB 0.199 28.891 28.738 -0.076 0.000 0.931 20 Q HN 0.497 nan 8.270 nan 0.000 0.452 21 N N -0.462 118.195 118.700 -0.072 0.000 2.416 21 N HA 0.075 4.815 4.740 0.000 0.000 0.267 21 N C 0.366 175.847 175.510 -0.049 0.000 1.294 21 N CA -0.117 52.903 53.050 -0.051 0.000 0.891 21 N CB 0.650 39.113 38.487 -0.041 0.000 1.238 21 N HN -0.019 nan 8.380 nan 0.000 0.508 22 L N 0.636 121.824 121.223 -0.059 0.000 2.021 22 L HA -0.216 4.124 4.340 0.000 0.000 0.215 22 L C 2.336 179.185 176.870 -0.035 0.000 1.074 22 L CA 1.803 56.613 54.840 -0.050 0.000 0.760 22 L CB -0.902 41.125 42.059 -0.053 0.000 0.889 22 L HN 0.274 nan 8.230 nan 0.000 0.433 23 S N -1.191 114.490 115.700 -0.031 0.000 2.365 23 S HA -0.234 4.236 4.470 0.000 0.000 0.225 23 S C 2.090 176.677 174.600 -0.022 0.000 1.039 23 S CA 1.527 59.712 58.200 -0.024 0.000 1.033 23 S CB -0.492 62.696 63.200 -0.021 0.000 0.887 23 S HN 0.644 nan 8.310 nan 0.000 0.447 24 A N 0.083 122.890 122.820 -0.022 0.000 1.968 24 A HA 0.007 4.327 4.320 0.000 0.000 0.217 24 A C 2.341 179.915 177.584 -0.017 0.000 1.169 24 A CA 1.983 54.009 52.037 -0.018 0.000 0.638 24 A CB -1.302 17.688 19.000 -0.017 0.000 0.812 24 A HN 0.597 nan 8.150 nan 0.000 0.446 25 T N 0.018 114.559 114.554 -0.022 0.000 2.777 25 T HA -0.109 4.241 4.350 0.000 0.000 0.266 25 T C 1.944 176.634 174.700 -0.018 0.000 1.040 25 T CA 1.724 63.813 62.100 -0.019 0.000 1.141 25 T CB -0.277 68.576 68.868 -0.024 0.000 0.868 25 T HN 0.437 nan 8.240 nan 0.000 0.444 26 M N 0.311 119.898 119.600 -0.022 0.000 2.132 26 M HA 0.042 4.522 4.480 0.000 0.000 0.263 26 M C 2.486 178.771 176.300 -0.025 0.000 1.065 26 M CA 1.390 56.676 55.300 -0.024 0.000 1.122 26 M CB -0.412 32.173 32.600 -0.025 0.000 1.365 26 M HN 0.208 nan 8.290 nan 0.000 0.411 27 M N 0.130 119.718 119.600 -0.021 0.000 2.149 27 M HA -0.255 4.225 4.480 0.000 0.000 0.261 27 M C 1.984 178.274 176.300 -0.016 0.000 1.064 27 M CA 1.759 57.048 55.300 -0.018 0.000 1.102 27 M CB -0.041 32.551 32.600 -0.013 0.000 1.369 27 M HN -0.020 nan 8.290 nan 0.000 0.408 28 K N 0.432 120.825 120.400 -0.013 0.000 2.025 28 K HA -0.016 4.304 4.320 0.000 0.000 0.207 28 K C 1.773 178.367 176.600 -0.010 0.000 1.049 28 K CA 1.764 58.047 56.287 -0.006 0.000 0.933 28 K CB -0.529 31.970 32.500 -0.002 0.000 0.714 28 K HN 0.407 nan 8.250 nan 0.000 0.438 29 A N -0.017 122.792 122.820 -0.019 0.000 1.940 29 A HA -0.121 4.199 4.320 0.000 0.000 0.219 29 A C 2.295 179.836 177.584 -0.073 0.000 1.176 29 A CA 1.884 53.904 52.037 -0.028 0.000 0.631 29 A CB -0.744 18.241 19.000 -0.025 0.000 0.814 29 A HN 0.130 nan 8.150 nan 0.000 0.446 30 V N -0.111 119.753 119.914 -0.083 0.000 2.307 30 V HA -0.243 3.877 4.120 0.000 0.000 0.245 30 V C 2.418 178.430 176.094 -0.137 0.000 1.045 30 V CA 2.224 64.438 62.300 -0.144 0.000 1.024 30 V CB -0.817 30.954 31.823 -0.086 0.000 0.651 30 V HN 0.637 nan 8.190 nan 0.000 0.449 31 E N 0.187 120.366 120.200 -0.036 0.000 2.031 31 E HA -0.224 4.126 4.350 0.000 0.000 0.193 31 E C 1.780 178.437 176.600 0.096 0.000 0.994 31 E CA 1.581 57.999 56.400 0.030 0.000 0.800 31 E CB -0.178 29.537 29.700 0.025 0.000 0.752 31 E HN 0.602 nan 8.360 nan 0.000 0.447 32 D N -0.717 119.724 120.400 0.067 0.000 2.347 32 D HA -0.051 4.589 4.640 0.000 0.000 0.213 32 D C -0.008 176.403 176.300 0.185 0.000 0.985 32 D CA 0.451 54.514 54.000 0.105 0.000 0.879 32 D CB -0.004 40.832 40.800 0.060 0.000 0.919 32 D HN 0.253 nan 8.370 nan 0.000 0.526 33 H N -0.737 118.343 119.070 0.017 0.000 2.820 33 H HA -0.161 4.396 4.556 0.001 0.000 0.295 33 H C -0.078 175.264 175.328 0.022 0.000 1.187 33 H CA 0.786 56.846 56.048 0.020 0.000 1.144 33 H CB -1.337 28.435 29.762 0.017 0.000 1.354 33 H HN 0.225 nan 8.280 nan 0.000 0.395 34 A N 1.241 124.110 122.820 0.082 0.000 2.365 34 A HA 0.638 4.958 4.320 0.000 0.000 0.318 34 A C -2.214 175.394 177.584 0.041 0.000 1.091 34 A CA -1.371 50.704 52.037 0.064 0.000 0.763 34 A CB 1.807 20.841 19.000 0.057 0.000 1.248 34 A HN 0.032 nan 8.150 nan 0.000 0.442 35 P HA 0.439 nan 4.420 nan 0.000 0.279 35 P C -0.876 176.443 177.300 0.033 0.000 1.239 35 P CA -0.050 63.073 63.100 0.038 0.000 0.789 35 P CB 1.359 33.086 31.700 0.045 0.000 0.933 36 I N 3.038 123.624 120.570 0.027 0.000 2.465 36 I HA 0.283 4.453 4.170 0.000 0.000 0.291 36 I C -0.985 175.147 176.117 0.026 0.000 1.014 36 I CA -1.520 59.795 61.300 0.025 0.000 1.093 36 I CB 1.762 39.773 38.000 0.018 0.000 1.267 36 I HN 0.130 nan 8.210 nan 0.000 0.431 37 L N 8.866 130.106 121.223 0.028 0.000 2.281 37 L HA 0.475 4.815 4.340 0.000 0.000 0.285 37 L C -0.792 176.098 176.870 0.033 0.000 1.074 37 L CA 0.199 55.056 54.840 0.028 0.000 0.817 37 L CB 0.649 42.723 42.059 0.025 0.000 1.168 37 L HN 0.425 nan 8.230 nan 0.000 0.434 38 I N 5.195 125.788 120.570 0.039 0.000 2.306 38 I HA 0.223 4.393 4.170 0.000 0.000 0.288 38 I C 0.337 176.495 176.117 0.068 0.000 1.036 38 I CA -0.444 60.890 61.300 0.057 0.000 1.221 38 I CB 0.957 39.000 38.000 0.071 0.000 1.385 38 I HN 0.661 nan 8.210 nan 0.000 0.472 39 T N 3.655 118.249 114.554 0.067 0.000 2.909 39 T HA 0.542 4.892 4.350 0.000 0.000 0.289 39 T C -0.224 174.527 174.700 0.085 0.000 1.005 39 T CA -0.790 61.345 62.100 0.058 0.000 1.084 39 T CB 2.079 70.974 68.868 0.044 0.000 0.975 39 T HN 0.599 nan 8.240 nan 0.000 0.509 40 R N 1.387 121.913 120.500 0.043 0.000 2.628 40 R HA 0.303 4.643 4.340 0.000 0.000 0.288 40 R C 0.879 177.173 176.300 -0.010 0.000 0.980 40 R CA -0.626 55.482 56.100 0.014 0.000 0.891 40 R CB 1.442 31.686 30.300 -0.092 0.000 1.188 40 R HN 0.723 nan 8.270 nan 0.000 0.450 41 Q N 1.027 120.824 119.800 -0.006 0.000 2.047 41 Q HA -0.164 4.176 4.340 0.000 0.000 0.211 41 Q C -0.176 175.810 176.000 -0.024 0.000 1.005 41 Q CA 1.830 57.629 55.803 -0.007 0.000 0.866 41 Q CB -0.080 28.655 28.738 -0.004 0.000 0.938 41 Q HN 0.468 nan 8.270 nan 0.000 0.414 42 N N 0.157 118.828 118.700 -0.049 0.000 2.623 42 N HA 0.560 5.300 4.740 0.000 0.000 0.256 42 N C -0.657 174.816 175.510 -0.063 0.000 1.045 42 N CA 0.522 53.544 53.050 -0.047 0.000 0.863 42 N CB 1.661 40.122 38.487 -0.044 0.000 1.182 42 N HN 0.325 nan 8.380 nan 0.000 0.523 43 G N 0.666 109.437 108.800 -0.048 0.000 2.356 43 G HA2 -0.001 3.959 3.960 0.000 0.000 0.300 43 G HA3 -0.001 3.959 3.960 0.000 0.000 0.300 43 G C -1.572 173.307 174.900 -0.035 0.000 1.331 43 G CA -0.881 44.190 45.100 -0.050 0.000 0.905 43 G HN 0.273 nan 8.290 nan 0.000 0.587 44 E N -0.114 120.068 120.200 -0.030 0.000 2.354 44 E HA 0.519 4.869 4.350 0.000 0.000 0.269 44 E C 0.738 177.332 176.600 -0.011 0.000 1.036 44 E CA 0.096 56.486 56.400 -0.017 0.000 0.876 44 E CB 1.527 31.219 29.700 -0.013 0.000 1.009 44 E HN 0.829 nan 8.360 nan 0.000 0.416 45 A N 2.194 125.013 122.820 -0.002 0.000 2.351 45 A HA 0.302 4.622 4.320 0.000 0.000 0.257 45 A C -0.470 177.121 177.584 0.012 0.000 1.087 45 A CA -0.422 51.621 52.037 0.010 0.000 0.798 45 A CB 0.496 19.503 19.000 0.012 0.000 1.033 45 A HN 0.699 nan 8.150 nan 0.000 0.488 46 C N 0.386 119.699 119.300 0.022 0.000 2.707 46 C HA 0.644 5.104 4.460 0.000 0.000 0.313 46 C C -0.034 174.971 174.990 0.024 0.000 1.209 46 C CA -0.536 58.495 59.018 0.021 0.000 1.635 46 C CB 1.417 29.170 27.740 0.023 0.000 2.206 46 C HN 0.667 nan 8.230 nan 0.000 0.485 47 V N 3.134 123.062 119.914 0.022 0.000 2.435 47 V HA 0.523 4.643 4.120 0.000 0.000 0.290 47 V C -0.394 175.712 176.094 0.021 0.000 1.030 47 V CA -0.391 61.924 62.300 0.026 0.000 0.881 47 V CB 1.482 33.326 31.823 0.034 0.000 0.983 47 V HN 0.654 nan 8.190 nan 0.000 0.445 48 L N 7.360 128.595 121.223 0.019 0.000 2.313 48 L HA 0.807 5.147 4.340 0.000 0.000 0.283 48 L C -0.366 176.512 176.870 0.014 0.000 1.013 48 L CA -0.012 54.833 54.840 0.008 0.000 0.816 48 L CB 1.274 43.335 42.059 0.003 0.000 1.236 48 L HN 0.818 nan 8.230 nan 0.000 0.419 49 M N 2.408 122.017 119.600 0.015 0.000 2.618 49 M HA 0.660 5.140 4.480 0.000 0.000 0.281 49 M C -0.509 175.796 176.300 0.008 0.000 1.267 49 M CA -0.678 54.637 55.300 0.025 0.000 0.845 49 M CB 1.942 34.582 32.600 0.068 0.000 1.732 49 M HN 0.555 nan 8.290 nan 0.000 0.461 50 S N 0.850 116.541 115.700 -0.016 0.000 2.593 50 S HA 0.191 4.661 4.470 0.000 0.000 0.269 50 S C 0.773 175.384 174.600 0.019 0.000 1.334 50 S CA -0.676 57.498 58.200 -0.042 0.000 1.015 50 S CB 1.105 64.219 63.200 -0.143 0.000 0.912 50 S HN 0.825 nan 8.310 nan 0.000 0.541 51 L N 1.249 122.482 121.223 0.016 0.000 2.042 51 L HA -0.069 4.271 4.340 0.000 0.000 0.210 51 L C 2.510 179.445 176.870 0.109 0.000 1.076 51 L CA 2.436 57.320 54.840 0.073 0.000 0.749 51 L CB -1.201 40.880 42.059 0.036 0.000 0.893 51 L HN 1.026 nan 8.230 nan 0.000 0.432 52 E N -0.909 119.317 120.200 0.043 0.000 2.051 52 E HA -0.239 4.111 4.350 0.000 0.000 0.192 52 E C 2.006 178.651 176.600 0.075 0.000 0.991 52 E CA 1.362 57.795 56.400 0.055 0.000 0.799 52 E CB -0.054 29.670 29.700 0.040 0.000 0.748 52 E HN 0.500 nan 8.360 nan 0.000 0.449 53 E N -0.204 120.033 120.200 0.062 0.000 2.072 53 E HA -0.189 4.161 4.350 0.000 0.000 0.191 53 E C 1.838 178.483 176.600 0.074 0.000 0.985 53 E CA 0.886 57.337 56.400 0.085 0.000 0.801 53 E CB -0.461 29.283 29.700 0.073 0.000 0.750 53 E HN 0.442 nan 8.360 nan 0.000 0.452 54 Y N 2.524 122.829 120.300 0.009 0.000 2.145 54 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 54 Y C 1.861 177.770 175.900 0.015 0.000 1.145 54 Y CA 1.805 59.911 58.100 0.010 0.000 1.148 54 Y CB -0.339 38.121 38.460 -0.000 0.000 0.981 54 Y HN 0.005 nan 8.280 nan 0.000 0.507 55 N N -0.301 118.358 118.700 -0.067 0.000 2.104 55 N HA -0.209 4.531 4.740 0.000 0.000 0.190 55 N C 2.193 177.617 175.510 -0.143 0.000 1.024 55 N CA 1.548 54.523 53.050 -0.126 0.000 0.853 55 N CB -0.807 37.692 38.487 0.020 0.000 1.008 55 N HN 0.428 nan 8.380 nan 0.000 0.424 56 S N 0.241 115.898 115.700 -0.072 0.000 2.368 56 S HA -0.035 4.435 4.470 0.000 0.000 0.224 56 S C 1.829 176.382 174.600 -0.079 0.000 1.029 56 S CA 0.533 58.706 58.200 -0.045 0.000 0.988 56 S CB -0.288 62.914 63.200 0.003 0.000 0.838 56 S HN 0.244 nan 8.310 nan 0.000 0.462 57 L N 2.093 123.245 121.223 -0.119 0.000 2.027 57 L HA 0.041 4.381 4.340 0.000 0.000 0.206 57 L C 2.322 179.091 176.870 -0.169 0.000 1.074 57 L CA 2.582 57.351 54.840 -0.118 0.000 0.745 57 L CB -1.102 40.897 42.059 -0.100 0.000 0.898 57 L HN 0.366 nan 8.230 nan 0.000 0.433 58 E N -0.017 119.975 120.200 -0.347 0.000 2.051 58 E HA -0.290 4.060 4.350 0.000 0.000 0.192 58 E C 2.124 178.664 176.600 -0.101 0.000 0.991 58 E CA 1.652 57.868 56.400 -0.306 0.000 0.799 58 E CB -0.340 29.003 29.700 -0.595 0.000 0.748 58 E HN 0.562 nan 8.360 nan 0.000 0.449 59 E N -0.415 119.731 120.200 -0.089 0.000 2.110 59 E HA -0.131 4.219 4.350 0.000 0.000 0.193 59 E C 1.914 178.558 176.600 0.073 0.000 0.988 59 E CA 1.964 58.381 56.400 0.028 0.000 0.804 59 E CB -0.642 29.060 29.700 0.003 0.000 0.745 59 E HN 0.333 nan 8.360 nan 0.000 0.458 60 T N 0.017 114.577 114.554 0.011 0.000 2.737 60 T HA -0.094 4.256 4.350 0.000 0.000 0.265 60 T C 1.814 176.520 174.700 0.009 0.000 1.038 60 T CA 1.554 63.658 62.100 0.007 0.000 1.144 60 T CB -0.546 68.315 68.868 -0.011 0.000 0.866 60 T HN 0.354 nan 8.240 nan 0.000 0.434 61 A N 0.763 123.589 122.820 0.009 0.000 1.902 61 A HA -0.122 4.199 4.320 0.000 0.000 0.217 61 A C 2.094 179.703 177.584 0.042 0.000 1.181 61 A CA 1.761 53.807 52.037 0.015 0.000 0.623 61 A CB -1.110 17.897 19.000 0.012 0.000 0.818 61 A HN 0.591 nan 8.150 nan 0.000 0.443 62 Y N 0.711 120.988 120.300 -0.039 0.000 2.114 62 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 62 Y C 1.889 177.778 175.900 -0.019 0.000 1.165 62 Y CA 1.981 60.065 58.100 -0.027 0.000 1.148 62 Y CB -0.536 37.906 38.460 -0.030 0.000 0.972 62 Y HN 0.214 nan 8.280 nan 0.000 0.504 63 L N -0.376 120.721 121.223 -0.210 0.000 2.191 63 L HA -0.208 4.132 4.340 0.000 0.000 0.212 63 L C 1.972 178.714 176.870 -0.214 0.000 1.103 63 L CA 1.071 55.740 54.840 -0.285 0.000 0.769 63 L CB -0.377 41.625 42.059 -0.095 0.000 0.908 63 L HN 0.316 nan 8.230 nan 0.000 0.438 64 L N -1.602 119.540 121.223 -0.135 0.000 2.616 64 L HA 0.078 4.418 4.340 0.000 0.000 0.229 64 L C 2.409 179.226 176.870 -0.088 0.000 1.110 64 L CA -0.039 54.745 54.840 -0.093 0.000 0.884 64 L CB -0.184 41.844 42.059 -0.052 0.000 1.115 64 L HN 0.126 nan 8.230 nan 0.000 0.481 65 R N 0.576 121.013 120.500 -0.105 0.000 2.081 65 R HA -0.100 4.240 4.340 0.000 0.000 0.235 65 R C 1.280 177.537 176.300 -0.072 0.000 1.131 65 R CA 0.974 57.035 56.100 -0.066 0.000 0.960 65 R CB 0.054 30.335 30.300 -0.031 0.000 0.856 65 R HN 0.144 nan 8.270 nan 0.000 0.436 66 S N 0.525 116.153 115.700 -0.119 0.000 2.422 66 S HA 0.183 4.653 4.470 0.000 0.000 0.283 66 S C -1.902 172.654 174.600 -0.073 0.000 1.163 66 S CA -1.733 56.413 58.200 -0.090 0.000 1.054 66 S CB 1.390 64.521 63.200 -0.115 0.000 0.967 66 S HN 0.029 nan 8.310 nan 0.000 0.499 67 P HA -0.178 nan 4.420 nan 0.000 0.216 67 P C 1.423 178.699 177.300 -0.040 0.000 1.157 67 P CA 1.920 64.998 63.100 -0.038 0.000 0.880 67 P CB 0.034 31.718 31.700 -0.026 0.000 0.791 68 A N -1.029 121.768 122.820 -0.039 0.000 1.933 68 A HA -0.253 4.068 4.320 0.000 0.000 0.218 68 A C 2.264 179.821 177.584 -0.045 0.000 1.175 68 A CA 2.256 54.272 52.037 -0.036 0.000 0.628 68 A CB -1.700 17.282 19.000 -0.030 0.000 0.814 68 A HN 0.181 nan 8.150 nan 0.000 0.444 69 N N -0.100 118.561 118.700 -0.065 0.000 2.142 69 N HA -0.022 4.718 4.740 0.000 0.000 0.186 69 N C 1.768 177.234 175.510 -0.073 0.000 1.023 69 N CA 1.610 54.612 53.050 -0.080 0.000 0.852 69 N CB -0.323 38.086 38.487 -0.130 0.000 0.998 69 N HN 0.345 nan 8.380 nan 0.000 0.424 70 A N 0.686 123.462 122.820 -0.072 0.000 1.908 70 A HA -0.165 4.155 4.320 0.000 0.000 0.218 70 A C 2.222 179.782 177.584 -0.041 0.000 1.181 70 A CA 1.334 53.336 52.037 -0.058 0.000 0.627 70 A CB -0.662 18.306 19.000 -0.052 0.000 0.818 70 A HN 0.331 nan 8.150 nan 0.000 0.445 71 R N -0.641 119.838 120.500 -0.036 0.000 2.080 71 R HA -0.137 4.203 4.340 0.000 0.000 0.236 71 R C 2.508 178.793 176.300 -0.025 0.000 1.137 71 R CA 1.815 57.899 56.100 -0.027 0.000 0.943 71 R CB -0.260 30.026 30.300 -0.024 0.000 0.846 71 R HN 0.522 nan 8.270 nan 0.000 0.431 72 R N 0.019 120.503 120.500 -0.028 0.000 2.081 72 R HA -0.145 4.195 4.340 0.000 0.000 0.235 72 R C 2.317 178.602 176.300 -0.024 0.000 1.131 72 R CA 1.188 57.274 56.100 -0.024 0.000 0.960 72 R CB -0.405 29.880 30.300 -0.025 0.000 0.856 72 R HN 0.169 nan 8.270 nan 0.000 0.436 73 L N 0.231 121.436 121.223 -0.030 0.000 2.046 73 L HA -0.140 4.200 4.340 0.000 0.000 0.208 73 L C 2.111 178.968 176.870 -0.022 0.000 1.077 73 L CA 1.729 56.552 54.840 -0.028 0.000 0.747 73 L CB -0.285 41.751 42.059 -0.038 0.000 0.896 73 L HN 0.100 nan 8.230 nan 0.000 0.432 74 M N -0.709 118.878 119.600 -0.022 0.000 2.132 74 M HA -0.149 4.331 4.480 0.000 0.000 0.263 74 M C 1.827 178.119 176.300 -0.014 0.000 1.065 74 M CA 1.435 56.724 55.300 -0.018 0.000 1.122 74 M CB -0.745 31.845 32.600 -0.018 0.000 1.365 74 M HN 0.201 nan 8.290 nan 0.000 0.411 75 D N -1.095 119.296 120.400 -0.014 0.000 2.117 75 D HA -0.141 4.499 4.640 0.000 0.000 0.197 75 D C 2.171 178.464 176.300 -0.010 0.000 0.987 75 D CA 1.508 55.501 54.000 -0.012 0.000 0.829 75 D CB -0.418 40.375 40.800 -0.012 0.000 0.961 75 D HN 0.324 nan 8.370 nan 0.000 0.460 76 S N -0.136 115.557 115.700 -0.012 0.000 2.356 76 S HA -0.094 4.376 4.470 0.000 0.000 0.223 76 S C 2.140 176.735 174.600 -0.008 0.000 1.032 76 S CA 0.615 58.809 58.200 -0.010 0.000 1.005 76 S CB -0.250 62.944 63.200 -0.011 0.000 0.867 76 S HN 0.171 nan 8.310 nan 0.000 0.449 77 I N 1.563 122.127 120.570 -0.010 0.000 2.226 77 I HA -0.171 3.999 4.170 0.000 0.000 0.245 77 I C 2.031 178.144 176.117 -0.007 0.000 1.100 77 I CA 1.409 62.704 61.300 -0.008 0.000 1.374 77 I CB -0.441 37.554 38.000 -0.009 0.000 1.057 77 I HN 0.284 nan 8.210 nan 0.000 0.413 78 D N 0.451 120.847 120.400 -0.008 0.000 2.144 78 D HA -0.131 4.509 4.640 0.000 0.000 0.199 78 D C 2.371 178.668 176.300 -0.006 0.000 0.984 78 D CA 1.227 55.223 54.000 -0.006 0.000 0.834 78 D CB -0.131 40.665 40.800 -0.007 0.000 0.955 78 D HN 0.199 nan 8.370 nan 0.000 0.465 79 S N 0.261 115.958 115.700 -0.006 0.000 2.368 79 S HA -0.024 4.446 4.470 0.000 0.000 0.224 79 S C 2.202 176.800 174.600 -0.004 0.000 1.029 79 S CA 0.377 58.574 58.200 -0.005 0.000 0.988 79 S CB -0.088 63.109 63.200 -0.005 0.000 0.838 79 S HN 0.222 nan 8.310 nan 0.000 0.462 80 L N 1.177 122.397 121.223 -0.004 0.000 2.017 80 L HA -0.105 4.235 4.340 0.000 0.000 0.208 80 L C 2.398 179.265 176.870 -0.004 0.000 1.073 80 L CA 1.257 56.095 54.840 -0.004 0.000 0.745 80 L CB -0.410 41.646 42.059 -0.004 0.000 0.894 80 L HN 0.223 nan 8.230 nan 0.000 0.432 81 K N -0.533 119.865 120.400 -0.004 0.000 2.148 81 K HA -0.070 4.250 4.320 0.000 0.000 0.204 81 K C 2.009 178.607 176.600 -0.003 0.000 1.050 81 K CA 1.225 57.510 56.287 -0.004 0.000 0.942 81 K CB -0.080 32.418 32.500 -0.004 0.000 0.724 81 K HN 0.141 nan 8.250 nan 0.000 0.446 82 S N -0.118 115.580 115.700 -0.003 0.000 2.607 82 S HA 0.038 4.508 4.470 0.000 0.000 0.224 82 S C 1.042 175.640 174.600 -0.003 0.000 0.969 82 S CA 0.697 58.895 58.200 -0.003 0.000 0.927 82 S CB 0.267 63.465 63.200 -0.003 0.000 0.772 82 S HN 0.602 nan 8.310 nan 0.000 0.533 83 G N 1.900 110.698 108.800 -0.003 0.000 2.176 83 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 83 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 83 G C 0.484 175.382 174.900 -0.002 0.000 1.024 83 G CA 0.407 45.505 45.100 -0.002 0.000 0.755 83 G HN 0.516 nan 8.290 nan 0.000 0.507 84 K N 0.135 120.533 120.400 -0.003 0.000 2.374 84 K HA 0.280 4.600 4.320 0.000 0.000 0.196 84 K C 1.767 178.366 176.600 -0.002 0.000 1.023 84 K CA 0.182 56.468 56.287 -0.003 0.000 1.103 84 K CB 0.538 33.036 32.500 -0.003 0.000 0.848 84 K HN 0.433 nan 8.250 nan 0.000 0.528 85 G N 0.864 109.663 108.800 -0.002 0.000 2.614 85 G HA2 0.076 4.036 3.960 0.000 0.000 0.239 85 G HA3 0.076 4.036 3.960 0.000 0.000 0.239 85 G C -0.441 174.458 174.900 -0.002 0.000 1.240 85 G CA -0.058 45.040 45.100 -0.002 0.000 0.842 85 G HN -0.014 nan 8.290 nan 0.000 0.584 86 T N 0.627 115.180 114.554 -0.002 0.000 2.824 86 T HA 0.300 4.650 4.350 0.000 0.000 0.282 86 T C -0.141 174.559 174.700 -0.001 0.000 0.993 86 T CA -0.464 61.635 62.100 -0.001 0.000 0.967 86 T CB 1.861 70.729 68.868 -0.001 0.000 0.960 86 T HN 0.608 nan 8.240 nan 0.000 0.441 87 E N 2.914 123.113 120.200 -0.001 0.000 2.324 87 E HA 0.182 4.532 4.350 0.000 0.000 0.271 87 E C -0.595 176.005 176.600 -0.000 0.000 1.028 87 E CA -0.148 56.252 56.400 -0.000 0.000 0.890 87 E CB 0.313 30.013 29.700 -0.000 0.000 1.004 87 E HN 0.225 nan 8.360 nan 0.000 0.431 88 K N 3.597 123.997 120.400 0.000 0.000 2.525 88 K HA 0.218 4.538 4.320 0.000 0.000 0.254 88 K C -1.200 175.401 176.600 0.001 0.000 0.934 88 K CA -0.767 55.520 56.287 0.000 0.000 0.802 88 K CB 1.837 34.337 32.500 0.000 0.000 1.295 88 K HN 0.600 nan 8.250 nan 0.000 0.433 89 D N 2.159 122.559 120.400 0.001 0.000 2.329 89 D HA 0.264 4.904 4.640 0.000 0.000 0.246 89 D C 0.385 176.685 176.300 0.001 0.000 1.111 89 D CA -0.463 53.538 54.000 0.001 0.000 0.941 89 D CB 0.918 41.718 40.800 0.001 0.000 1.169 89 D HN 0.466 nan 8.370 nan 0.000 0.441 90 I N -1.113 119.458 120.570 0.002 0.000 2.938 90 I HA 0.241 4.411 4.170 0.000 0.000 0.285 90 I C 0.040 176.158 176.117 0.002 0.000 1.182 90 I CA -0.287 61.014 61.300 0.002 0.000 1.388 90 I CB 0.464 38.465 38.000 0.002 0.000 1.390 90 I HN 0.165 nan 8.210 nan 0.000 0.600 91 I N 3.094 123.665 120.570 0.002 0.000 2.371 91 I HA 0.286 4.456 4.170 0.000 0.000 0.282 91 I C 0.204 176.322 176.117 0.002 0.000 1.031 91 I CA -0.383 60.918 61.300 0.002 0.000 1.180 91 I CB 1.184 39.185 38.000 0.002 0.000 1.336 91 I HN 0.689 nan 8.210 nan 0.000 0.467 92 E N 0.000 120.201 120.200 0.002 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.401 56.400 0.002 0.000 0.976 92 E CB 0.000 29.701 29.700 0.002 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440