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 1djr_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.318 nan 4.420 nan 0.000 0.269 2 P C -0.015 177.290 177.300 0.008 0.000 1.215 2 P CA 0.052 63.159 63.100 0.013 0.000 0.780 2 P CB 0.499 32.213 31.700 0.023 0.000 0.898 3 Q N -0.460 119.342 119.800 0.003 0.000 2.317 3 Q HA 0.109 4.450 4.340 0.002 0.000 0.220 3 Q C 0.336 176.335 176.000 -0.003 0.000 0.873 3 Q CA 0.532 56.335 55.803 0.000 0.000 0.936 3 Q CB 0.570 29.307 28.738 -0.002 0.000 1.105 3 Q HN 0.712 nan 8.270 nan 0.000 0.520 4 T N -3.865 110.687 114.554 -0.004 0.000 2.843 4 T HA 0.356 4.707 4.350 0.002 0.000 0.302 4 T C 0.601 175.294 174.700 -0.011 0.000 1.232 4 T CA -0.782 61.312 62.100 -0.009 0.000 1.009 4 T CB 0.947 69.808 68.868 -0.013 0.000 1.254 4 T HN 0.034 nan 8.240 nan 0.000 0.504 5 I N 0.639 121.196 120.570 -0.022 0.000 2.454 5 I HA -0.146 4.025 4.170 0.002 0.000 0.254 5 I C 2.121 178.218 176.117 -0.032 0.000 1.156 5 I CA 1.585 62.866 61.300 -0.033 0.000 1.433 5 I CB -0.177 37.794 38.000 -0.048 0.000 1.082 5 I HN 0.864 nan 8.210 nan 0.000 0.432 6 T N 0.432 114.969 114.554 -0.028 0.000 2.737 6 T HA -0.163 4.188 4.350 0.002 0.000 0.265 6 T C 1.638 176.330 174.700 -0.013 0.000 1.038 6 T CA 1.545 63.628 62.100 -0.027 0.000 1.144 6 T CB -0.191 68.660 68.868 -0.028 0.000 0.866 6 T HN 0.467 nan 8.240 nan 0.000 0.434 7 E N 0.761 120.956 120.200 -0.007 0.000 2.051 7 E HA -0.075 4.276 4.350 0.002 0.000 0.192 7 E C 2.224 178.835 176.600 0.018 0.000 0.991 7 E CA 0.813 57.214 56.400 0.001 0.000 0.799 7 E CB -0.280 29.420 29.700 -0.000 0.000 0.748 7 E HN 0.335 nan 8.360 nan 0.000 0.449 8 L N 0.619 121.859 121.223 0.028 0.000 2.017 8 L HA -0.196 4.145 4.340 0.002 0.000 0.208 8 L C 2.580 179.529 176.870 0.131 0.000 1.073 8 L CA 1.289 56.175 54.840 0.076 0.000 0.745 8 L CB -0.285 41.809 42.059 0.058 0.000 0.894 8 L HN 0.277 nan 8.230 nan 0.000 0.432 9 c N -0.158 118.471 118.600 0.049 0.000 2.411 9 c HA -0.157 4.414 4.570 0.002 0.000 0.279 9 c C 3.298 177.445 174.090 0.096 0.000 1.288 9 c CA 1.260 57.608 56.329 0.032 0.000 1.764 9 c CB -1.069 41.407 42.510 -0.056 0.000 1.974 9 c HN 0.824 nan 8.230 nan 0.000 0.498 10 S N 0.030 115.762 115.700 0.053 0.000 2.507 10 S HA -0.102 4.370 4.470 0.002 0.000 0.235 10 S C 1.350 175.958 174.600 0.013 0.000 0.988 10 S CA 1.373 59.592 58.200 0.031 0.000 0.944 10 S CB -0.715 62.487 63.200 0.004 0.000 0.762 10 S HN 0.810 nan 8.310 nan 0.000 0.526 11 E N -0.325 119.875 120.200 0.001 0.000 2.502 11 E HA 0.102 4.453 4.350 0.002 0.000 0.194 11 E C -0.748 175.629 176.600 -0.371 0.000 1.062 11 E CA 0.200 56.483 56.400 -0.196 0.000 0.867 11 E CB 0.047 29.566 29.700 -0.301 0.000 0.888 11 E HN 0.672 nan 8.360 nan 0.000 0.510 12 Y N 0.389 120.703 120.300 0.023 0.000 2.468 12 Y HA 0.345 4.897 4.550 0.002 0.000 0.342 12 Y C 0.425 176.369 175.900 0.073 0.000 1.021 12 Y CA -1.127 57.016 58.100 0.071 0.000 1.079 12 Y CB 1.155 39.656 38.460 0.068 0.000 1.226 12 Y HN -0.264 nan 8.280 nan 0.000 0.460 13 R N 1.775 122.426 120.500 0.250 0.000 2.582 13 R HA 0.202 4.544 4.340 0.002 0.000 0.271 13 R C -0.143 176.323 176.300 0.276 0.000 1.078 13 R CA -0.462 55.756 56.100 0.197 0.000 1.127 13 R CB 0.171 30.559 30.300 0.146 0.000 1.038 13 R HN 0.760 nan 8.270 nan 0.000 0.500 14 N N -0.235 118.585 118.700 0.200 0.000 2.740 14 N HA -0.164 4.578 4.740 0.002 0.000 0.248 14 N C -0.838 174.815 175.510 0.239 0.000 1.062 14 N CA 1.699 54.880 53.050 0.218 0.000 0.704 14 N CB -1.368 37.273 38.487 0.258 0.000 0.968 14 N HN 0.855 nan 8.380 nan 0.000 0.547 15 T N -2.430 112.199 114.554 0.124 0.000 2.924 15 T HA 0.705 5.057 4.350 0.002 0.000 0.291 15 T C -0.178 174.522 174.700 0.000 0.000 1.045 15 T CA -0.859 61.238 62.100 -0.006 0.000 1.015 15 T CB 3.151 71.909 68.868 -0.182 0.000 1.103 15 T HN 0.307 nan 8.240 nan 0.000 0.496 16 Q N 0.739 120.526 119.800 -0.022 0.000 2.482 16 Q HA 0.539 4.880 4.340 0.002 0.000 0.286 16 Q C -1.549 174.410 176.000 -0.068 0.000 1.007 16 Q CA -1.235 54.534 55.803 -0.056 0.000 0.801 16 Q CB 1.539 30.223 28.738 -0.090 0.000 1.455 16 Q HN 0.556 nan 8.270 nan 0.000 0.398 17 I N 2.330 122.834 120.570 -0.110 0.000 2.416 17 I HA 0.237 4.408 4.170 0.002 0.000 0.288 17 I C -0.765 175.248 176.117 -0.173 0.000 1.051 17 I CA -0.283 60.956 61.300 -0.101 0.000 1.375 17 I CB -0.063 37.882 38.000 -0.092 0.000 1.407 17 I HN 0.615 nan 8.210 nan 0.000 0.516 18 Y N 3.882 124.126 120.300 -0.094 0.000 2.331 18 Y HA 0.245 4.796 4.550 0.002 0.000 0.338 18 Y C 0.809 176.638 175.900 -0.118 0.000 0.992 18 Y CA -0.472 57.584 58.100 -0.074 0.000 1.121 18 Y CB 1.469 39.907 38.460 -0.036 0.000 1.184 18 Y HN 0.406 nan 8.280 nan 0.000 0.469 19 T N 5.505 120.072 114.554 0.022 0.000 2.723 19 T HA 0.214 4.566 4.350 0.002 0.000 0.297 19 T C 1.130 175.803 174.700 -0.046 0.000 0.925 19 T CA -0.238 61.845 62.100 -0.029 0.000 1.030 19 T CB 0.352 69.199 68.868 -0.034 0.000 0.905 19 T HN 0.460 nan 8.240 nan 0.000 0.502 20 I N 2.495 122.987 120.570 -0.130 0.000 2.499 20 I HA 0.083 4.254 4.170 0.002 0.000 0.243 20 I C 1.451 177.470 176.117 -0.164 0.000 1.085 20 I CA 0.468 61.609 61.300 -0.264 0.000 1.422 20 I CB -1.268 36.421 38.000 -0.518 0.000 1.165 20 I HN 0.632 nan 8.210 nan 0.000 0.440 21 N N 2.459 121.094 118.700 -0.108 0.000 2.705 21 N HA -0.228 4.514 4.740 0.002 0.000 0.255 21 N C -0.727 174.768 175.510 -0.026 0.000 1.008 21 N CA 0.873 53.892 53.050 -0.052 0.000 0.742 21 N CB -0.784 37.683 38.487 -0.033 0.000 0.906 21 N HN 0.567 nan 8.380 nan 0.000 0.541 22 D N -1.160 119.231 120.400 -0.014 0.000 2.694 22 D HA 0.264 4.905 4.640 0.002 0.000 0.260 22 D C -0.928 175.476 176.300 0.174 0.000 1.250 22 D CA -0.564 53.480 54.000 0.073 0.000 0.763 22 D CB 0.750 41.609 40.800 0.099 0.000 1.311 22 D HN 0.339 nan 8.370 nan 0.000 0.420 23 K N 0.864 121.380 120.400 0.194 0.000 2.138 23 K HA 0.481 4.803 4.320 0.002 0.000 0.251 23 K C 0.180 177.001 176.600 0.369 0.000 1.015 23 K CA -0.576 55.842 56.287 0.217 0.000 0.917 23 K CB 0.764 33.322 32.500 0.096 0.000 1.021 23 K HN 0.363 nan 8.250 nan 0.000 0.485 24 I N 2.492 123.220 120.570 0.263 0.000 2.556 24 I HA -0.094 4.077 4.170 0.002 0.000 0.284 24 I C 1.223 177.402 176.117 0.104 0.000 1.114 24 I CA -0.329 60.977 61.300 0.009 0.000 1.418 24 I CB 0.802 38.854 38.000 0.086 0.000 1.394 24 I HN 0.666 nan 8.210 nan 0.000 0.552 25 L N 5.917 127.125 121.223 -0.026 0.000 2.102 25 L HA 0.081 4.422 4.340 0.002 0.000 0.202 25 L C 0.910 177.848 176.870 0.114 0.000 1.076 25 L CA 1.326 56.209 54.840 0.071 0.000 0.761 25 L CB 0.009 42.085 42.059 0.028 0.000 0.921 25 L HN 0.732 nan 8.230 nan 0.000 0.444 26 S N -2.004 113.670 115.700 -0.043 0.000 2.546 26 S HA 0.446 4.917 4.470 0.002 0.000 0.274 26 S C -1.305 173.128 174.600 -0.279 0.000 1.121 26 S CA -0.623 57.491 58.200 -0.143 0.000 0.887 26 S CB 1.209 64.347 63.200 -0.103 0.000 1.094 26 S HN 0.194 nan 8.310 nan 0.000 0.474 27 Y N 1.690 121.613 120.300 -0.629 0.000 2.350 27 Y HA 0.663 5.214 4.550 0.002 0.000 0.338 27 Y C -0.858 174.841 175.900 -0.335 0.000 0.961 27 Y CA -0.158 57.623 58.100 -0.531 0.000 1.100 27 Y CB 2.127 40.089 38.460 -0.830 0.000 1.179 27 Y HN 0.834 nan 8.280 nan 0.000 0.454 28 T N 6.507 120.614 114.554 -0.744 0.000 2.848 28 T HA 0.319 4.671 4.350 0.002 0.000 0.285 28 T C -1.521 172.761 174.700 -0.697 0.000 0.995 28 T CA -0.810 60.961 62.100 -0.549 0.000 0.970 28 T CB 1.387 70.075 68.868 -0.299 0.000 0.976 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.804 121.730 120.200 -0.457 0.000 2.256 29 E HA 0.545 4.896 4.350 0.002 0.000 0.268 29 E C -1.381 175.136 176.600 -0.140 0.000 0.877 29 E CA -0.573 55.646 56.400 -0.302 0.000 0.757 29 E CB 1.582 31.179 29.700 -0.172 0.000 1.183 29 E HN 0.526 nan 8.360 nan 0.000 0.418 30 S N 4.198 119.835 115.700 -0.105 0.000 2.500 30 S HA 0.387 4.858 4.470 0.002 0.000 0.301 30 S C 0.248 174.825 174.600 -0.038 0.000 1.092 30 S CA -0.678 57.484 58.200 -0.064 0.000 1.030 30 S CB 0.883 64.043 63.200 -0.066 0.000 1.031 30 S HN 0.663 nan 8.310 nan 0.000 0.483 31 M N 3.580 123.165 119.600 -0.025 0.000 2.404 31 M HA 0.577 5.059 4.480 0.002 0.000 0.271 31 M C 0.390 176.681 176.300 -0.015 0.000 1.128 31 M CA -0.590 54.700 55.300 -0.015 0.000 0.982 31 M CB 0.215 32.811 32.600 -0.007 0.000 1.445 31 M HN 0.478 nan 8.290 nan 0.000 0.495 32 A N 1.634 124.443 122.820 -0.019 0.000 2.477 32 A HA 0.597 4.918 4.320 0.002 0.000 0.246 32 A C 0.812 178.387 177.584 -0.015 0.000 1.078 32 A CA 0.014 52.041 52.037 -0.017 0.000 0.770 32 A CB -0.184 18.803 19.000 -0.021 0.000 1.011 32 A HN 0.613 nan 8.150 nan 0.000 0.494 33 G N 1.087 109.880 108.800 -0.011 0.000 2.380 33 G HA2 0.404 4.365 3.960 0.002 0.000 0.242 33 G HA3 0.404 4.365 3.960 0.002 0.000 0.242 33 G C 0.500 175.394 174.900 -0.010 0.000 1.298 33 G CA 0.029 45.124 45.100 -0.009 0.000 0.878 33 G HN 0.920 nan 8.290 nan 0.000 0.542 34 K N 0.219 120.614 120.400 -0.008 0.000 3.547 34 K HA -0.142 4.180 4.320 0.002 0.000 0.309 34 K C 0.729 177.324 176.600 -0.009 0.000 1.324 34 K CA 1.123 57.406 56.287 -0.007 0.000 0.988 34 K CB -0.889 31.606 32.500 -0.008 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 0.981 121.473 120.500 -0.013 0.000 2.734 35 R HA 0.131 4.472 4.340 0.002 0.000 0.395 35 R C -0.732 175.555 176.300 -0.022 0.000 1.096 35 R CA -0.248 55.841 56.100 -0.019 0.000 1.071 35 R CB 0.458 30.743 30.300 -0.024 0.000 1.348 35 R HN 0.150 nan 8.270 nan 0.000 0.600 36 E N 2.463 122.653 120.200 -0.016 0.000 1.858 36 E HA 0.172 4.523 4.350 0.002 0.000 0.267 36 E C 0.589 177.176 176.600 -0.020 0.000 1.215 36 E CA 0.189 56.578 56.400 -0.018 0.000 0.952 36 E CB 0.291 29.984 29.700 -0.011 0.000 1.058 36 E HN 0.291 nan 8.360 nan 0.000 0.407 37 M N -1.139 118.440 119.600 -0.035 0.000 2.880 37 M HA 0.658 5.139 4.480 0.002 0.000 0.269 37 M C -1.498 174.752 176.300 -0.082 0.000 1.248 37 M CA -1.187 54.089 55.300 -0.040 0.000 0.821 37 M CB 1.567 34.149 32.600 -0.030 0.000 1.650 37 M HN -0.026 nan 8.290 nan 0.000 0.479 38 V N 1.701 121.563 119.914 -0.087 0.000 2.656 38 V HA 0.661 4.783 4.120 0.002 0.000 0.307 38 V C -0.914 175.095 176.094 -0.141 0.000 1.051 38 V CA -0.523 61.672 62.300 -0.174 0.000 0.893 38 V CB 2.223 33.972 31.823 -0.123 0.000 0.999 38 V HN 0.744 nan 8.190 nan 0.000 0.426 39 I N 5.636 126.072 120.570 -0.223 0.000 2.498 39 I HA 0.593 4.765 4.170 0.002 0.000 0.290 39 I C -0.484 175.522 176.117 -0.185 0.000 1.032 39 I CA -0.549 60.660 61.300 -0.151 0.000 1.073 39 I CB 1.854 39.768 38.000 -0.145 0.000 1.251 39 I HN 0.588 nan 8.210 nan 0.000 0.426 40 I N 2.372 122.888 120.570 -0.091 0.000 2.740 40 I HA 0.845 5.017 4.170 0.002 0.000 0.303 40 I C -0.256 175.750 176.117 -0.184 0.000 1.044 40 I CA -0.349 60.863 61.300 -0.147 0.000 1.064 40 I CB 2.348 40.288 38.000 -0.099 0.000 1.249 40 I HN 0.600 nan 8.210 nan 0.000 0.433 41 T N 0.675 115.033 114.554 -0.327 0.000 2.901 41 T HA 0.735 5.086 4.350 0.002 0.000 0.293 41 T C -0.998 173.357 174.700 -0.576 0.000 1.084 41 T CA -0.525 61.395 62.100 -0.299 0.000 1.008 41 T CB 1.768 70.546 68.868 -0.150 0.000 1.170 41 T HN 0.493 nan 8.240 nan 0.000 0.509 42 F N 0.359 120.344 119.950 0.059 0.000 2.611 42 F HA 0.529 5.058 4.527 0.002 0.000 0.324 42 F C 1.573 177.401 175.800 0.047 0.000 1.061 42 F CA -1.406 56.641 58.000 0.078 0.000 0.954 42 F CB 2.255 41.319 39.000 0.108 0.000 1.301 42 F HN 0.830 nan 8.300 nan 0.000 0.482 43 K N -0.954 119.600 120.400 0.256 0.000 2.280 43 K HA -0.108 4.213 4.320 0.002 0.000 0.202 43 K C 1.379 178.055 176.600 0.127 0.000 1.047 43 K CA 1.762 58.137 56.287 0.146 0.000 0.942 43 K CB -0.313 32.258 32.500 0.118 0.000 0.739 43 K HN 0.583 nan 8.250 nan 0.000 0.457 44 S N -0.251 115.546 115.700 0.161 0.000 2.507 44 S HA 0.050 4.522 4.470 0.002 0.000 0.235 44 S C 1.626 176.279 174.600 0.087 0.000 0.988 44 S CA 0.516 58.783 58.200 0.113 0.000 0.944 44 S CB -0.451 62.818 63.200 0.115 0.000 0.762 44 S HN 0.714 nan 8.310 nan 0.000 0.526 45 G N 0.421 109.275 108.800 0.090 0.000 2.176 45 G HA2 -0.217 3.745 3.960 0.002 0.000 0.232 45 G HA3 -0.217 3.745 3.960 0.002 0.000 0.232 45 G C -0.245 174.652 174.900 -0.005 0.000 0.986 45 G CA 0.021 45.142 45.100 0.034 0.000 0.643 45 G HN 0.601 nan 8.290 nan 0.000 0.522 46 E N 0.803 121.015 120.200 0.020 0.000 2.366 46 E HA 0.520 4.872 4.350 0.002 0.000 0.266 46 E C -0.324 176.133 176.600 -0.239 0.000 1.051 46 E CA 0.307 56.607 56.400 -0.167 0.000 0.884 46 E CB 0.937 30.584 29.700 -0.089 0.000 1.006 46 E HN 0.143 nan 8.360 nan 0.000 0.417 47 T N 2.579 116.795 114.554 -0.564 0.000 2.861 47 T HA 0.553 4.904 4.350 0.002 0.000 0.287 47 T C -1.075 173.169 174.700 -0.760 0.000 1.003 47 T CA -0.600 61.236 62.100 -0.439 0.000 0.977 47 T CB 0.455 69.169 68.868 -0.257 0.000 0.996 47 T HN 0.221 nan 8.240 nan 0.000 0.448 48 F N 1.479 121.419 119.950 -0.017 0.000 2.599 48 F HA 0.571 5.100 4.527 0.003 0.000 0.311 48 F C 0.030 175.825 175.800 -0.008 0.000 1.076 48 F CA -1.085 56.914 58.000 -0.002 0.000 0.937 48 F CB 2.089 41.111 39.000 0.037 0.000 1.282 48 F HN 0.496 nan 8.300 nan 0.000 0.460 49 Q N 0.165 120.090 119.800 0.209 0.000 2.399 49 Q HA 0.836 5.178 4.340 0.002 0.000 0.276 49 Q C -1.915 174.167 176.000 0.137 0.000 1.098 49 Q CA -1.156 54.717 55.803 0.116 0.000 0.827 49 Q CB 2.507 31.287 28.738 0.070 0.000 1.386 49 Q HN 0.420 nan 8.270 nan 0.000 0.443 50 V N 1.942 121.908 119.914 0.087 0.000 2.383 50 V HA 0.191 4.312 4.120 0.002 0.000 0.275 50 V C -0.060 176.077 176.094 0.072 0.000 1.036 50 V CA -0.521 61.833 62.300 0.091 0.000 0.889 50 V CB 0.902 32.761 31.823 0.060 0.000 0.985 50 V HN 0.766 nan 8.190 nan 0.000 0.459 51 E N 2.563 122.828 120.200 0.109 0.000 2.404 51 E HA 0.190 4.542 4.350 0.002 0.000 0.261 51 E C -0.364 176.281 176.600 0.075 0.000 1.074 51 E CA -0.447 56.013 56.400 0.100 0.000 0.917 51 E CB 1.023 30.809 29.700 0.143 0.000 0.965 51 E HN 0.487 nan 8.360 nan 0.000 0.433 52 V N 4.303 124.255 119.914 0.062 0.000 2.617 52 V HA -0.020 4.101 4.120 0.002 0.000 0.304 52 V C -1.966 174.191 176.094 0.103 0.000 1.040 52 V CA -0.955 61.374 62.300 0.048 0.000 1.149 52 V CB -0.103 31.737 31.823 0.028 0.000 0.914 52 V HN 0.612 nan 8.190 nan 0.000 0.487 53 P HA 0.379 nan 4.420 nan 0.000 0.266 53 P C 0.234 177.626 177.300 0.153 0.000 1.195 53 P CA 0.532 63.671 63.100 0.065 0.000 0.768 53 P CB 0.637 32.318 31.700 -0.031 0.000 0.838 54 G N -0.122 108.828 108.800 0.249 0.000 2.548 54 G HA2 0.338 4.299 3.960 0.002 0.000 0.301 54 G HA3 0.338 4.299 3.960 0.002 0.000 0.301 54 G C 0.556 175.475 174.900 0.032 0.000 1.349 54 G CA -0.100 45.056 45.100 0.093 0.000 0.792 54 G HN 0.333 nan 8.290 nan 0.000 0.481 55 S N -0.489 115.191 115.700 -0.034 0.000 2.507 55 S HA -0.138 4.334 4.470 0.002 0.000 0.235 55 S C 1.804 176.344 174.600 -0.100 0.000 0.988 55 S CA 1.705 59.879 58.200 -0.044 0.000 0.944 55 S CB -0.086 63.091 63.200 -0.040 0.000 0.762 55 S HN 0.740 nan 8.310 nan 0.000 0.526 56 Q N 0.929 120.597 119.800 -0.220 0.000 2.472 56 Q HA 0.046 4.387 4.340 0.002 0.000 0.208 56 Q C -0.401 175.367 176.000 -0.387 0.000 0.958 56 Q CA 0.655 56.255 55.803 -0.337 0.000 0.932 56 Q CB -0.683 27.754 28.738 -0.502 0.000 1.007 56 Q HN 0.761 nan 8.270 nan 0.000 0.508 57 H N 1.128 120.151 119.070 -0.077 0.000 2.463 57 H HA 0.493 5.051 4.556 0.003 0.000 0.332 57 H C 0.201 175.517 175.328 -0.020 0.000 1.127 57 H CA -0.853 55.163 56.048 -0.052 0.000 1.238 57 H CB 1.433 31.170 29.762 -0.042 0.000 1.478 57 H HN 0.230 nan 8.280 nan 0.000 0.499 58 I N -1.178 119.466 120.570 0.123 0.000 2.783 58 I HA 0.256 4.428 4.170 0.002 0.000 0.312 58 I C 0.302 176.463 176.117 0.073 0.000 0.988 58 I CA -0.834 60.514 61.300 0.080 0.000 1.182 58 I CB 1.268 39.310 38.000 0.070 0.000 1.368 58 I HN 0.462 nan 8.210 nan 0.000 0.511 59 D N 1.704 122.135 120.400 0.051 0.000 2.149 59 D HA -0.188 4.453 4.640 0.002 0.000 0.198 59 D C 2.264 178.585 176.300 0.036 0.000 0.990 59 D CA 2.073 56.095 54.000 0.037 0.000 0.839 59 D CB -0.196 40.621 40.800 0.028 0.000 0.948 59 D HN 0.789 nan 8.370 nan 0.000 0.460 60 S N -0.060 115.667 115.700 0.044 0.000 2.474 60 S HA -0.130 4.341 4.470 0.002 0.000 0.235 60 S C 1.703 176.329 174.600 0.043 0.000 0.997 60 S CA 0.594 58.819 58.200 0.043 0.000 0.949 60 S CB -0.252 62.979 63.200 0.051 0.000 0.766 60 S HN 0.293 nan 8.310 nan 0.000 0.517 61 Q N 0.265 120.095 119.800 0.050 0.000 2.432 61 Q HA 0.137 4.478 4.340 0.002 0.000 0.205 61 Q C 1.580 177.567 176.000 -0.022 0.000 0.945 61 Q CA 0.333 56.156 55.803 0.034 0.000 0.924 61 Q CB 0.057 28.837 28.738 0.070 0.000 1.016 61 Q HN 0.348 nan 8.270 nan 0.000 0.503 62 K N 1.226 121.615 120.400 -0.017 0.000 2.057 62 K HA -0.097 4.224 4.320 0.002 0.000 0.206 62 K C 1.699 178.279 176.600 -0.033 0.000 1.050 62 K CA 1.217 57.478 56.287 -0.044 0.000 0.935 62 K CB -0.071 32.416 32.500 -0.021 0.000 0.715 62 K HN 0.152 nan 8.250 nan 0.000 0.439 63 K N 0.442 120.835 120.400 -0.011 0.000 2.148 63 K HA 0.014 4.335 4.320 0.002 0.000 0.204 63 K C 2.103 178.700 176.600 -0.005 0.000 1.050 63 K CA 0.997 57.281 56.287 -0.005 0.000 0.942 63 K CB -0.057 32.445 32.500 0.004 0.000 0.724 63 K HN 0.093 nan 8.250 nan 0.000 0.446 64 A N 1.240 124.059 122.820 -0.002 0.000 1.968 64 A HA -0.084 4.237 4.320 0.002 0.000 0.217 64 A C 2.036 179.618 177.584 -0.004 0.000 1.169 64 A CA 0.994 53.034 52.037 0.006 0.000 0.638 64 A CB -0.427 18.587 19.000 0.023 0.000 0.812 64 A HN 0.144 nan 8.150 nan 0.000 0.446 65 I N -0.195 120.353 120.570 -0.037 0.000 2.226 65 I HA -0.212 3.960 4.170 0.002 0.000 0.245 65 I C 2.354 178.456 176.117 -0.024 0.000 1.100 65 I CA 1.175 62.443 61.300 -0.054 0.000 1.374 65 I CB -0.209 37.698 38.000 -0.156 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.462 120.649 120.200 -0.021 0.000 2.072 66 E HA -0.227 4.124 4.350 0.002 0.000 0.191 66 E C 2.142 178.748 176.600 0.011 0.000 0.985 66 E CA 0.898 57.296 56.400 -0.003 0.000 0.801 66 E CB -0.399 29.299 29.700 -0.004 0.000 0.750 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 R N 0.307 120.813 120.500 0.010 0.000 2.073 67 R HA -0.150 4.192 4.340 0.002 0.000 0.234 67 R C 2.339 178.654 176.300 0.024 0.000 1.134 67 R CA 1.773 57.883 56.100 0.016 0.000 0.952 67 R CB -0.220 30.088 30.300 0.013 0.000 0.850 67 R HN 0.067 nan 8.270 nan 0.000 0.433 68 M N 1.281 120.896 119.600 0.025 0.000 2.108 68 M HA -0.146 4.336 4.480 0.002 0.000 0.261 68 M C 1.691 178.024 176.300 0.055 0.000 1.066 68 M CA 1.851 57.172 55.300 0.036 0.000 1.107 68 M CB -0.054 32.569 32.600 0.037 0.000 1.356 68 M HN 0.037 nan 8.290 nan 0.000 0.406 69 K N -0.217 120.216 120.400 0.056 0.000 2.057 69 K HA -0.161 4.160 4.320 0.002 0.000 0.207 69 K C 1.639 178.297 176.600 0.097 0.000 1.049 69 K CA 1.547 57.887 56.287 0.088 0.000 0.931 69 K CB -0.381 32.160 32.500 0.069 0.000 0.714 69 K HN 0.374 nan 8.250 nan 0.000 0.440 70 D N 0.181 120.617 120.400 0.059 0.000 2.104 70 D HA -0.136 4.505 4.640 0.002 0.000 0.194 70 D C 1.884 178.205 176.300 0.035 0.000 0.994 70 D CA 1.408 55.432 54.000 0.041 0.000 0.830 70 D CB -0.507 40.308 40.800 0.025 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 1.052 115.629 114.554 0.039 0.000 2.708 71 T HA -0.073 4.279 4.350 0.002 0.000 0.266 71 T C 2.192 176.924 174.700 0.054 0.000 1.037 71 T CA 0.587 62.709 62.100 0.037 0.000 1.146 71 T CB -0.293 68.596 68.868 0.034 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 L N 0.458 121.735 121.223 0.090 0.000 2.083 72 L HA -0.082 4.259 4.340 0.002 0.000 0.209 72 L C 2.849 179.780 176.870 0.101 0.000 1.083 72 L CA 1.332 56.255 54.840 0.138 0.000 0.752 72 L CB -0.525 41.653 42.059 0.199 0.000 0.899 72 L HN 0.188 nan 8.230 nan 0.000 0.433 73 R N 0.475 120.982 120.500 0.012 0.000 2.080 73 R HA -0.222 4.120 4.340 0.002 0.000 0.236 73 R C 2.303 178.517 176.300 -0.143 0.000 1.137 73 R CA 1.899 57.824 56.100 -0.293 0.000 0.943 73 R CB -0.296 29.841 30.300 -0.271 0.000 0.846 73 R HN 0.191 nan 8.270 nan 0.000 0.431 74 I N 0.838 121.373 120.570 -0.059 0.000 2.439 74 I HA -0.154 4.017 4.170 0.002 0.000 0.251 74 I C 1.646 177.748 176.117 -0.025 0.000 1.139 74 I CA 1.615 62.889 61.300 -0.042 0.000 1.438 74 I CB -0.214 37.770 38.000 -0.026 0.000 1.085 74 I HN 0.182 nan 8.210 nan 0.000 0.427 75 T N -0.277 114.284 114.554 0.011 0.000 2.746 75 T HA -0.246 4.106 4.350 0.002 0.000 0.267 75 T C 1.719 176.435 174.700 0.026 0.000 1.039 75 T CA 2.007 64.125 62.100 0.030 0.000 1.142 75 T CB -0.556 68.354 68.868 0.071 0.000 0.866 75 T HN 0.491 nan 8.240 nan 0.000 0.444 76 Y N 1.831 122.095 120.300 -0.061 0.000 2.114 76 Y HA -0.084 4.467 4.550 0.002 0.000 0.284 76 Y C 1.985 177.837 175.900 -0.080 0.000 1.143 76 Y CA 1.202 59.260 58.100 -0.071 0.000 1.135 76 Y CB -0.602 37.782 38.460 -0.128 0.000 0.980 76 Y HN 0.115 nan 8.280 nan 0.000 0.499 77 L N -0.266 120.835 121.223 -0.203 0.000 2.131 77 L HA -0.184 4.157 4.340 0.002 0.000 0.210 77 L C 2.217 178.948 176.870 -0.231 0.000 1.092 77 L CA 1.888 56.578 54.840 -0.249 0.000 0.759 77 L CB -0.863 41.139 42.059 -0.095 0.000 0.903 77 L HN 0.417 nan 8.230 nan 0.000 0.435 78 T N -4.515 109.942 114.554 -0.161 0.000 3.107 78 T HA 0.084 4.436 4.350 0.002 0.000 0.249 78 T C 0.629 175.259 174.700 -0.116 0.000 1.096 78 T CA -0.202 61.830 62.100 -0.113 0.000 1.012 78 T CB -0.053 68.776 68.868 -0.065 0.000 0.977 78 T HN 0.362 nan 8.240 nan 0.000 0.527 79 E N 0.687 120.785 120.200 -0.170 0.000 2.586 79 E HA -0.147 4.204 4.350 0.002 0.000 0.259 79 E C -0.719 175.854 176.600 -0.045 0.000 1.107 79 E CA 0.412 56.738 56.400 -0.124 0.000 0.754 79 E CB -2.193 27.439 29.700 -0.113 0.000 1.335 79 E HN 0.506 nan 8.360 nan 0.000 0.411 80 T N 1.075 115.613 114.554 -0.026 0.000 2.851 80 T HA 0.119 4.470 4.350 0.002 0.000 0.298 80 T C 0.381 175.105 174.700 0.040 0.000 0.977 80 T CA -0.149 61.954 62.100 0.005 0.000 1.126 80 T CB 0.987 69.858 68.868 0.005 0.000 0.916 80 T HN 0.115 nan 8.240 nan 0.000 0.529 81 K N 3.978 124.398 120.400 0.034 0.000 2.368 81 K HA 0.250 4.571 4.320 0.002 0.000 0.282 81 K C -0.275 176.353 176.600 0.047 0.000 1.035 81 K CA -0.300 56.017 56.287 0.050 0.000 0.973 81 K CB 0.311 32.827 32.500 0.028 0.000 0.957 81 K HN 0.540 nan 8.250 nan 0.000 0.474 82 I N 4.001 124.612 120.570 0.068 0.000 2.395 82 I HA -0.024 4.147 4.170 0.002 0.000 0.289 82 I C 1.066 177.166 176.117 -0.029 0.000 1.023 82 I CA -0.306 61.013 61.300 0.033 0.000 1.350 82 I CB 1.350 39.394 38.000 0.074 0.000 1.409 82 I HN 0.823 nan 8.210 nan 0.000 0.507 83 D N 5.628 126.006 120.400 -0.036 0.000 2.278 83 D HA 0.076 4.717 4.640 0.002 0.000 0.228 83 D C 0.301 176.556 176.300 -0.076 0.000 1.020 83 D CA 1.432 55.404 54.000 -0.048 0.000 0.922 83 D CB 0.513 41.293 40.800 -0.033 0.000 1.051 83 D HN 0.400 nan 8.370 nan 0.000 0.452 84 K N -0.514 119.840 120.400 -0.077 0.000 2.400 84 K HA 0.605 4.927 4.320 0.002 0.000 0.246 84 K C -0.899 175.627 176.600 -0.123 0.000 0.995 84 K CA -0.772 55.459 56.287 -0.093 0.000 0.840 84 K CB 2.612 35.069 32.500 -0.071 0.000 1.293 84 K HN 0.041 nan 8.250 nan 0.000 0.445 85 L N 0.970 122.099 121.223 -0.157 0.000 2.365 85 L HA 0.443 4.784 4.340 0.002 0.000 0.273 85 L C -0.824 175.948 176.870 -0.163 0.000 1.000 85 L CA -1.049 53.660 54.840 -0.218 0.000 0.819 85 L CB 1.998 43.789 42.059 -0.446 0.000 1.284 85 L HN 0.679 nan 8.230 nan 0.000 0.418 86 c N 5.056 123.541 118.600 -0.191 0.000 2.265 86 c HA 0.748 5.319 4.570 0.002 0.000 0.332 86 c C 0.117 174.034 174.090 -0.289 0.000 1.248 86 c CA -0.433 55.767 56.329 -0.215 0.000 1.727 86 c CB -0.173 42.182 42.510 -0.258 0.000 2.348 86 c HN 0.596 nan 8.230 nan 0.000 0.519 87 V N 4.601 124.403 119.914 -0.188 0.000 2.914 87 V HA 0.700 4.822 4.120 0.002 0.000 0.314 87 V C -0.752 175.293 176.094 -0.081 0.000 1.084 87 V CA -0.915 61.313 62.300 -0.119 0.000 0.963 87 V CB 1.648 33.543 31.823 0.120 0.000 1.025 87 V HN 0.902 nan 8.190 nan 0.000 0.432 88 W N 3.393 124.744 121.300 0.085 0.000 2.311 88 W HA 0.335 4.996 4.660 0.001 0.000 0.310 88 W C 0.546 177.135 176.519 0.118 0.000 1.274 88 W CA -0.089 57.305 57.345 0.082 0.000 1.215 88 W CB 1.332 30.821 29.460 0.048 0.000 1.227 88 W HN 1.012 nan 8.180 nan 0.000 0.523 89 N N 1.164 120.055 118.700 0.318 0.000 2.268 89 N HA -0.137 4.604 4.740 0.002 0.000 0.204 89 N C 0.248 175.868 175.510 0.184 0.000 1.124 89 N CA 0.052 53.247 53.050 0.242 0.000 0.838 89 N CB -0.471 38.139 38.487 0.206 0.000 0.994 89 N HN 0.266 nan 8.380 nan 0.000 0.489 90 N N 0.189 119.002 118.700 0.188 0.000 2.279 90 N HA 0.078 4.820 4.740 0.002 0.000 0.226 90 N C -0.623 174.932 175.510 0.076 0.000 1.126 90 N CA -0.081 53.035 53.050 0.110 0.000 0.846 90 N CB 0.347 38.883 38.487 0.082 0.000 1.050 90 N HN -0.031 nan 8.380 nan 0.000 0.502 91 K N -0.242 120.222 120.400 0.106 0.000 2.477 91 K HA 0.447 4.768 4.320 0.002 0.000 0.255 91 K C -1.017 175.624 176.600 0.069 0.000 0.952 91 K CA -0.381 55.950 56.287 0.073 0.000 0.826 91 K CB 2.031 34.582 32.500 0.086 0.000 1.331 91 K HN -0.065 nan 8.250 nan 0.000 0.437 92 T N 3.398 117.974 114.554 0.037 0.000 2.815 92 T HA 0.407 4.759 4.350 0.002 0.000 0.289 92 T C -2.254 172.447 174.700 0.003 0.000 1.000 92 T CA -1.292 60.817 62.100 0.015 0.000 0.958 92 T CB 1.465 70.335 68.868 0.003 0.000 0.944 92 T HN 0.309 nan 8.240 nan 0.000 0.442 93 P HA 0.228 nan 4.420 nan 0.000 0.274 93 P C -0.043 177.284 177.300 0.045 0.000 1.256 93 P CA -0.637 62.444 63.100 -0.031 0.000 0.795 93 P CB 0.537 32.188 31.700 -0.082 0.000 1.038 94 N N -0.681 118.053 118.700 0.056 0.000 2.395 94 N HA 0.125 4.866 4.740 0.002 0.000 0.246 94 N C 0.042 175.746 175.510 0.323 0.000 1.246 94 N CA 0.180 53.364 53.050 0.222 0.000 0.879 94 N CB 0.223 38.889 38.487 0.299 0.000 1.098 94 N HN 0.319 nan 8.380 nan 0.000 0.444 95 S N 1.862 117.771 115.700 0.347 0.000 2.451 95 S HA 0.371 4.842 4.470 0.002 0.000 0.301 95 S C -0.232 174.598 174.600 0.383 0.000 1.116 95 S CA -0.844 57.577 58.200 0.368 0.000 1.093 95 S CB 0.371 63.797 63.200 0.376 0.000 1.017 95 S HN 0.328 nan 8.310 nan 0.000 0.482 96 I N 4.777 125.503 120.570 0.259 0.000 2.452 96 I HA 0.223 4.395 4.170 0.002 0.000 0.287 96 I C 1.167 177.308 176.117 0.041 0.000 1.079 96 I CA -0.249 61.092 61.300 0.068 0.000 1.387 96 I CB 1.167 39.189 38.000 0.037 0.000 1.404 96 I HN 0.876 nan 8.210 nan 0.000 0.522 97 A N 5.501 128.125 122.820 -0.327 0.000 1.973 97 A HA 0.688 5.009 4.320 0.002 0.000 0.210 97 A C 0.850 178.246 177.584 -0.313 0.000 1.200 97 A CA 0.752 52.418 52.037 -0.618 0.000 0.707 97 A CB 0.260 18.356 19.000 -1.507 0.000 0.862 97 A HN 0.744 nan 8.150 nan 0.000 0.461 98 A N -1.217 121.448 122.820 -0.258 0.000 2.612 98 A HA 0.697 5.019 4.320 0.002 0.000 0.293 98 A C -1.332 176.175 177.584 -0.129 0.000 1.075 98 A CA -0.262 51.679 52.037 -0.159 0.000 0.680 98 A CB 0.706 19.613 19.000 -0.156 0.000 1.279 98 A HN 0.664 nan 8.150 nan 0.000 0.411 99 I N 0.767 121.288 120.570 -0.082 0.000 2.769 99 I HA 0.701 4.873 4.170 0.002 0.000 0.298 99 I C -0.385 175.705 176.117 -0.046 0.000 1.128 99 I CA -0.271 60.991 61.300 -0.064 0.000 1.031 99 I CB 2.304 40.287 38.000 -0.028 0.000 1.235 99 I HN 0.943 nan 8.210 nan 0.000 0.423 100 S N 6.404 122.077 115.700 -0.044 0.000 2.548 100 S HA 0.845 5.316 4.470 0.002 0.000 0.286 100 S C -0.944 173.644 174.600 -0.020 0.000 1.098 100 S CA -0.838 57.344 58.200 -0.031 0.000 0.930 100 S CB 2.024 65.203 63.200 -0.034 0.000 1.070 100 S HN 0.556 nan 8.310 nan 0.000 0.480 101 M N 2.166 121.760 119.600 -0.011 0.000 2.457 101 M HA 0.630 5.112 4.480 0.002 0.000 0.300 101 M C -0.977 175.320 176.300 -0.005 0.000 1.141 101 M CA -0.303 54.996 55.300 -0.003 0.000 0.901 101 M CB 2.598 35.203 32.600 0.008 0.000 1.687 101 M HN 0.923 nan 8.290 nan 0.000 0.449 102 K N 2.248 122.645 120.400 -0.005 0.000 2.557 102 K HA 0.724 5.045 4.320 0.002 0.000 0.257 102 K C -1.877 174.721 176.600 -0.003 0.000 0.933 102 K CA -0.556 55.728 56.287 -0.006 0.000 0.820 102 K CB 1.923 34.417 32.500 -0.009 0.000 1.330 102 K HN 0.927 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.487 38.487 0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667