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 3rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 c N 1.107 119.688 118.600 -0.032 0.000 2.341 2 c HA 0.537 5.111 4.570 0.005 0.000 0.338 2 c C 1.128 175.186 174.090 -0.053 0.000 1.257 2 c CA -0.419 55.896 56.329 -0.023 0.000 1.883 2 c CB 0.658 43.153 42.510 -0.025 0.000 2.334 2 c HN 0.874 nan 8.230 nan 0.000 0.524 3 D N 0.037 120.409 120.400 -0.047 0.000 2.234 3 D HA 0.017 4.660 4.640 0.005 0.000 0.205 3 D C -0.364 175.649 176.300 -0.479 0.000 0.962 3 D CA 1.599 55.459 54.000 -0.233 0.000 0.855 3 D CB 0.242 40.942 40.800 -0.168 0.000 0.951 3 D HN 0.677 nan 8.370 nan 0.000 0.500 4 Y N -0.948 119.389 120.300 0.062 0.000 2.470 4 Y HA 0.290 4.842 4.550 0.002 0.000 0.341 4 Y C 0.045 175.993 175.900 0.081 0.000 1.021 4 Y CA -1.069 57.077 58.100 0.076 0.000 1.025 4 Y CB 2.270 40.806 38.460 0.127 0.000 1.266 4 Y HN -0.368 nan 8.280 nan 0.000 0.448 5 T N 0.458 115.124 114.554 0.187 0.000 2.879 5 T HA 0.596 4.949 4.350 0.005 0.000 0.290 5 T C -1.340 173.423 174.700 0.105 0.000 0.993 5 T CA -0.470 61.682 62.100 0.088 0.000 0.975 5 T CB 0.315 69.186 68.868 0.004 0.000 0.981 5 T HN 0.708 nan 8.240 nan 0.000 0.439 6 c N 4.658 123.320 118.600 0.103 0.000 2.294 6 c HA 0.866 5.439 4.570 0.005 0.000 0.319 6 c C 1.675 175.798 174.090 0.055 0.000 1.164 6 c CA 0.421 56.814 56.329 0.107 0.000 1.497 6 c CB -0.622 42.010 42.510 0.203 0.000 2.061 6 c HN 1.495 nan 8.230 nan 0.000 0.438 7 G N 4.035 112.859 108.800 0.039 0.000 2.565 7 G HA2 -0.280 3.683 3.960 0.005 0.000 0.295 7 G HA3 -0.280 3.683 3.960 0.005 0.000 0.295 7 G C 1.100 176.000 174.900 -0.001 0.000 1.165 7 G CA 0.589 45.704 45.100 0.024 0.000 0.977 7 G HN 0.617 nan 8.290 nan 0.000 0.546 8 S N 1.814 117.506 115.700 -0.013 0.000 2.535 8 S HA 0.192 4.665 4.470 0.005 0.000 0.214 8 S C 0.646 175.196 174.600 -0.083 0.000 0.980 8 S CA 0.097 58.276 58.200 -0.036 0.000 0.907 8 S CB -0.039 63.144 63.200 -0.028 0.000 0.790 8 S HN 0.555 nan 8.310 nan 0.000 0.510 9 N N 1.509 120.142 118.700 -0.112 0.000 2.488 9 N HA 0.202 4.945 4.740 0.005 0.000 0.274 9 N C -0.789 174.452 175.510 -0.449 0.000 1.111 9 N CA -0.056 52.820 53.050 -0.290 0.000 0.974 9 N CB 1.054 39.372 38.487 -0.282 0.000 1.089 9 N HN 0.140 nan 8.380 nan 0.000 0.465 10 c N 4.296 122.599 118.600 -0.494 0.000 2.329 10 c HA 0.582 5.155 4.570 0.005 0.000 0.329 10 c C -0.952 172.830 174.090 -0.513 0.000 1.275 10 c CA -0.618 55.491 56.329 -0.367 0.000 1.726 10 c CB -1.285 41.114 42.510 -0.185 0.000 2.291 10 c HN 0.649 nan 8.230 nan 0.000 0.514 11 Y N 3.772 124.119 120.300 0.077 0.000 2.446 11 Y HA 0.517 5.068 4.550 0.001 0.000 0.345 11 Y C 0.798 176.772 175.900 0.123 0.000 0.984 11 Y CA -0.570 57.587 58.100 0.095 0.000 1.058 11 Y CB 1.912 40.436 38.460 0.107 0.000 1.220 11 Y HN 0.764 nan 8.280 nan 0.000 0.455 12 S N -0.174 115.680 115.700 0.256 0.000 2.707 12 S HA 0.275 4.749 4.470 0.005 0.000 0.276 12 S C 0.804 175.537 174.600 0.220 0.000 1.179 12 S CA -0.568 57.736 58.200 0.174 0.000 0.992 12 S CB 1.564 64.828 63.200 0.106 0.000 1.030 12 S HN 0.665 nan 8.310 nan 0.000 0.554 13 S N 1.343 117.146 115.700 0.173 0.000 2.368 13 S HA -0.131 4.342 4.470 0.005 0.000 0.225 13 S C 2.288 176.954 174.600 0.110 0.000 1.030 13 S CA 1.578 59.886 58.200 0.180 0.000 0.999 13 S CB -0.831 62.432 63.200 0.105 0.000 0.844 13 S HN 0.921 nan 8.310 nan 0.000 0.459 14 S N 1.976 117.725 115.700 0.081 0.000 2.400 14 S HA -0.170 4.303 4.470 0.005 0.000 0.232 14 S C 1.358 175.994 174.600 0.059 0.000 1.025 14 S CA 1.267 59.501 58.200 0.056 0.000 0.993 14 S CB -0.543 62.686 63.200 0.047 0.000 0.808 14 S HN 0.383 nan 8.310 nan 0.000 0.478 15 D N 1.445 121.900 120.400 0.092 0.000 2.117 15 D HA -0.025 4.618 4.640 0.005 0.000 0.197 15 D C 2.166 178.472 176.300 0.010 0.000 0.987 15 D CA 1.119 55.173 54.000 0.090 0.000 0.829 15 D CB -0.408 40.512 40.800 0.201 0.000 0.961 15 D HN 0.351 nan 8.370 nan 0.000 0.460 16 V N 0.908 120.818 119.914 -0.007 0.000 2.307 16 V HA -0.196 3.928 4.120 0.005 0.000 0.245 16 V C 2.561 178.622 176.094 -0.055 0.000 1.045 16 V CA 1.529 63.768 62.300 -0.101 0.000 1.024 16 V CB -0.499 31.233 31.823 -0.152 0.000 0.651 16 V HN 0.122 nan 8.190 nan 0.000 0.449 17 S N -0.203 115.485 115.700 -0.019 0.000 2.359 17 S HA -0.225 4.249 4.470 0.005 0.000 0.224 17 S C 2.092 176.672 174.600 -0.034 0.000 1.035 17 S CA 2.097 60.279 58.200 -0.030 0.000 1.018 17 S CB -0.472 62.720 63.200 -0.012 0.000 0.876 17 S HN 0.690 nan 8.310 nan 0.000 0.448 18 T N 2.406 116.956 114.554 -0.006 0.000 2.652 18 T HA -0.083 4.270 4.350 0.005 0.000 0.267 18 T C 2.161 176.876 174.700 0.025 0.000 1.039 18 T CA 1.374 63.479 62.100 0.009 0.000 1.153 18 T CB -0.613 68.276 68.868 0.035 0.000 0.863 18 T HN 0.467 nan 8.240 nan 0.000 0.428 19 A N 1.109 123.966 122.820 0.062 0.000 1.877 19 A HA -0.183 4.140 4.320 0.005 0.000 0.216 19 A C 2.293 179.923 177.584 0.077 0.000 1.186 19 A CA 1.960 54.114 52.037 0.194 0.000 0.620 19 A CB -0.838 18.251 19.000 0.148 0.000 0.822 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 Q N -0.618 119.161 119.800 -0.035 0.000 2.124 20 Q HA -0.146 4.198 4.340 0.005 0.000 0.202 20 Q C 2.188 177.966 176.000 -0.370 0.000 0.977 20 Q CA 1.533 57.210 55.803 -0.211 0.000 0.850 20 Q CB -0.333 28.301 28.738 -0.174 0.000 0.901 20 Q HN 0.617 nan 8.270 nan 0.000 0.429 21 A N 0.682 123.365 122.820 -0.229 0.000 1.902 21 A HA -0.135 4.189 4.320 0.005 0.000 0.217 21 A C 2.245 179.675 177.584 -0.256 0.000 1.181 21 A CA 1.730 53.644 52.037 -0.206 0.000 0.623 21 A CB -0.877 18.050 19.000 -0.121 0.000 0.818 21 A HN 0.550 nan 8.150 nan 0.000 0.443 22 A N -0.594 122.065 122.820 -0.268 0.000 1.898 22 A HA 0.185 4.509 4.320 0.005 0.000 0.216 22 A C 2.411 179.518 177.584 -0.794 0.000 1.181 22 A CA 1.795 53.623 52.037 -0.349 0.000 0.620 22 A CB -1.339 17.592 19.000 -0.115 0.000 0.819 22 A HN 0.705 nan 8.150 nan 0.000 0.442 23 G N -1.830 106.213 108.800 -1.262 0.000 2.418 23 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 23 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 23 G C 1.564 176.009 174.900 -0.759 0.000 1.158 23 G CA 1.212 45.423 45.100 -1.482 0.000 0.771 23 G HN 0.556 nan 8.290 nan 0.000 0.545 24 Y N 1.699 121.413 120.300 -0.976 0.000 2.181 24 Y HA -0.148 4.405 4.550 0.005 0.000 0.288 24 Y C 2.870 178.574 175.900 -0.327 0.000 1.146 24 Y CA 2.262 59.938 58.100 -0.707 0.000 1.164 24 Y CB 0.070 38.110 38.460 -0.700 0.000 0.982 24 Y HN 0.171 nan 8.280 nan 0.000 0.515 25 K N -0.076 120.141 120.400 -0.305 0.000 2.097 25 K HA -0.167 4.156 4.320 0.005 0.000 0.206 25 K C 1.750 178.181 176.600 -0.282 0.000 1.049 25 K CA 1.443 57.583 56.287 -0.246 0.000 0.933 25 K CB -0.532 31.869 32.500 -0.166 0.000 0.717 25 K HN 0.339 nan 8.250 nan 0.000 0.442 26 L N 1.377 122.418 121.223 -0.304 0.000 2.093 26 L HA -0.107 4.236 4.340 0.005 0.000 0.208 26 L C 2.597 179.351 176.870 -0.192 0.000 1.085 26 L CA 1.881 56.598 54.840 -0.205 0.000 0.755 26 L CB -1.483 40.456 42.059 -0.200 0.000 0.904 26 L HN 0.445 nan 8.230 nan 0.000 0.435 27 H N -0.016 118.842 119.070 -0.354 0.000 2.353 27 H HA -0.124 4.436 4.556 0.007 0.000 0.300 27 H C 2.045 177.114 175.328 -0.432 0.000 1.090 27 H CA 1.954 57.766 56.048 -0.394 0.000 1.327 27 H CB 0.233 29.694 29.762 -0.501 0.000 1.383 27 H HN 0.422 nan 8.280 nan 0.000 0.508 28 E N -0.387 119.441 120.200 -0.620 0.000 2.150 28 E HA -0.124 4.229 4.350 0.005 0.000 0.193 28 E C 1.123 177.527 176.600 -0.326 0.000 0.985 28 E CA 1.056 57.154 56.400 -0.503 0.000 0.814 28 E CB 0.131 29.631 29.700 -0.333 0.000 0.752 28 E HN 0.594 nan 8.360 nan 0.000 0.466 29 D N -0.420 119.825 120.400 -0.257 0.000 2.355 29 D HA 0.027 4.670 4.640 0.005 0.000 0.218 29 D C 0.842 177.054 176.300 -0.147 0.000 1.004 29 D CA 0.753 54.655 54.000 -0.164 0.000 0.880 29 D CB 0.273 40.999 40.800 -0.123 0.000 0.911 29 D HN 0.256 nan 8.370 nan 0.000 0.528 30 G N 1.059 109.748 108.800 -0.185 0.000 2.295 30 G HA2 -0.257 3.706 3.960 0.005 0.000 0.287 30 G HA3 -0.257 3.706 3.960 0.005 0.000 0.287 30 G C 0.019 174.885 174.900 -0.056 0.000 1.055 30 G CA 0.095 45.114 45.100 -0.135 0.000 0.922 30 G HN 0.160 nan 8.290 nan 0.000 0.503 31 E N -0.321 119.853 120.200 -0.044 0.000 2.277 31 E HA 0.782 5.136 4.350 0.005 0.000 0.266 31 E C 0.406 177.053 176.600 0.079 0.000 0.901 31 E CA 0.249 56.658 56.400 0.014 0.000 0.782 31 E CB 2.079 31.781 29.700 0.002 0.000 1.228 31 E HN 0.600 nan 8.360 nan 0.000 0.424 32 T N -2.089 112.539 114.554 0.123 0.000 2.896 32 T HA 0.766 5.119 4.350 0.005 0.000 0.297 32 T C -0.369 174.474 174.700 0.240 0.000 1.108 32 T CA -0.775 61.456 62.100 0.218 0.000 1.004 32 T CB 1.275 70.272 68.868 0.215 0.000 1.159 32 T HN 0.257 nan 8.240 nan 0.000 0.499 33 V N -2.183 117.954 119.914 0.371 0.000 3.049 33 V HA 0.999 5.122 4.120 0.005 0.000 0.309 33 V C 0.300 176.643 176.094 0.415 0.000 1.148 33 V CA -0.026 62.470 62.300 0.328 0.000 0.990 33 V CB 0.773 32.777 31.823 0.301 0.000 1.039 33 V HN 2.312 nan 8.190 nan 0.000 0.430 34 G N 2.173 111.142 108.800 0.283 0.000 2.699 34 G HA2 -0.034 3.929 3.960 0.005 0.000 0.686 34 G HA3 -0.034 3.929 3.960 0.005 0.000 0.686 34 G C 0.298 175.343 174.900 0.241 0.000 1.301 34 G CA -0.040 45.269 45.100 0.347 0.000 0.816 34 G HN 1.579 nan 8.290 nan 0.000 0.595 35 S N -0.073 115.752 115.700 0.208 0.000 2.423 35 S HA -0.081 4.392 4.470 0.005 0.000 0.231 35 S C 1.691 176.351 174.600 0.099 0.000 1.014 35 S CA 1.665 59.944 58.200 0.132 0.000 0.965 35 S CB -0.188 63.079 63.200 0.111 0.000 0.785 35 S HN 0.642 nan 8.310 nan 0.000 0.495 36 N N 0.978 119.751 118.700 0.122 0.000 2.276 36 N HA 0.198 4.941 4.740 0.005 0.000 0.212 36 N C -0.701 174.698 175.510 -0.185 0.000 1.127 36 N CA -0.129 52.896 53.050 -0.042 0.000 0.834 36 N CB 0.303 38.776 38.487 -0.023 0.000 1.014 36 N HN -0.029 nan 8.380 nan 0.000 0.491 37 S N 0.794 116.493 115.700 -0.002 0.000 3.477 37 S HA -0.212 4.261 4.470 0.005 0.000 0.426 37 S C -0.912 173.743 174.600 0.091 0.000 0.874 37 S CA 0.465 58.712 58.200 0.079 0.000 1.341 37 S CB -1.346 61.891 63.200 0.061 0.000 0.917 37 S HN 0.383 nan 8.310 nan 0.000 0.607 38 Y N 1.581 122.103 120.300 0.371 0.000 2.420 38 Y HA 0.573 5.126 4.550 0.006 0.000 0.334 38 Y C -1.687 174.562 175.900 0.581 0.000 1.094 38 Y CA -2.294 56.031 58.100 0.374 0.000 1.126 38 Y CB 0.978 39.554 38.460 0.195 0.000 1.217 38 Y HN 0.160 nan 8.280 nan 0.000 0.462 39 P HA 0.194 nan 4.420 nan 0.000 0.276 39 P C -1.271 176.247 177.300 0.363 0.000 1.252 39 P CA -0.035 63.408 63.100 0.571 0.000 0.802 39 P CB 1.325 33.333 31.700 0.512 0.000 1.035 40 H N -2.303 116.984 119.070 0.361 0.000 2.985 40 H HA 0.512 5.071 4.556 0.005 0.000 0.360 40 H C -0.403 175.096 175.328 0.286 0.000 1.221 40 H CA -1.290 54.921 56.048 0.271 0.000 1.121 40 H CB 0.574 30.403 29.762 0.111 0.000 1.854 40 H HN 0.175 nan 8.280 nan 0.000 0.551 41 K N 0.514 121.177 120.400 0.437 0.000 2.469 41 K HA 0.033 4.356 4.320 0.005 0.000 0.274 41 K C -1.157 175.573 176.600 0.217 0.000 0.983 41 K CA 0.086 56.435 56.287 0.105 0.000 0.974 41 K CB 0.243 32.760 32.500 0.028 0.000 0.913 41 K HN 0.729 nan 8.250 nan 0.000 0.493 42 Y N 2.616 122.882 120.300 -0.057 0.000 2.364 42 Y HA 0.266 4.818 4.550 0.004 0.000 0.340 42 Y C -1.061 174.875 175.900 0.060 0.000 0.975 42 Y CA -0.748 57.364 58.100 0.019 0.000 1.089 42 Y CB 1.124 39.523 38.460 -0.101 0.000 1.192 42 Y HN 0.579 nan 8.280 nan 0.000 0.454 43 N N 4.220 122.533 118.700 -0.645 0.000 2.408 43 N HA 0.140 4.883 4.740 0.005 0.000 0.280 43 N C -1.039 173.956 175.510 -0.859 0.000 1.002 43 N CA -0.750 52.031 53.050 -0.448 0.000 0.907 43 N CB 0.742 39.180 38.487 -0.082 0.000 1.161 43 N HN 0.535 nan 8.380 nan 0.000 0.488 44 N N 1.998 120.401 118.700 -0.495 0.000 3.243 44 N HA -0.022 4.721 4.740 0.005 0.000 0.310 44 N C 0.117 175.446 175.510 -0.302 0.000 1.313 44 N CA -0.183 52.627 53.050 -0.400 0.000 1.204 44 N CB -0.200 38.288 38.487 0.002 0.000 1.483 44 N HN 0.587 nan 8.380 nan 0.000 0.553 45 Y N -1.244 118.903 120.300 -0.254 0.000 2.509 45 Y HA 0.193 4.747 4.550 0.008 0.000 0.293 45 Y C 1.222 176.997 175.900 -0.208 0.000 1.133 45 Y CA 0.461 58.456 58.100 -0.175 0.000 1.283 45 Y CB -0.010 38.380 38.460 -0.117 0.000 1.001 45 Y HN 0.122 nan 8.280 nan 0.000 0.555 46 E N 1.007 120.885 120.200 -0.538 0.000 2.481 46 E HA 0.089 4.442 4.350 0.005 0.000 0.195 46 E C 1.581 177.841 176.600 -0.567 0.000 1.047 46 E CA 0.716 56.787 56.400 -0.548 0.000 0.867 46 E CB -0.229 28.824 29.700 -1.077 0.000 0.858 46 E HN 0.679 nan 8.360 nan 0.000 0.513 47 G N 2.064 110.569 108.800 -0.493 0.000 2.246 47 G HA2 -0.271 3.692 3.960 0.005 0.000 0.273 47 G HA3 -0.271 3.692 3.960 0.005 0.000 0.273 47 G C -0.165 174.543 174.900 -0.320 0.000 1.055 47 G CA -0.129 44.770 45.100 -0.336 0.000 0.851 47 G HN 0.084 nan 8.290 nan 0.000 0.500 48 F N 0.244 119.944 119.950 -0.418 0.000 2.529 48 F HA 0.312 4.843 4.527 0.006 0.000 0.365 48 F C 1.103 176.496 175.800 -0.678 0.000 1.102 48 F CA -1.052 56.563 58.000 -0.641 0.000 1.271 48 F CB 0.612 39.000 39.000 -1.019 0.000 1.120 48 F HN 0.148 nan 8.300 nan 0.000 0.579 49 D N 3.100 123.376 120.400 -0.206 0.000 2.545 49 D HA 0.138 4.781 4.640 0.005 0.000 0.227 49 D C -0.941 175.335 176.300 -0.040 0.000 1.150 49 D CA 0.061 53.999 54.000 -0.104 0.000 1.046 49 D CB -0.644 40.143 40.800 -0.022 0.000 1.098 49 D HN 0.062 nan 8.370 nan 0.000 0.502 50 F N 0.517 120.498 119.950 0.053 0.000 2.385 50 F HA 0.192 4.723 4.527 0.005 0.000 0.336 50 F C 1.844 177.688 175.800 0.072 0.000 1.100 50 F CA -1.277 56.734 58.000 0.019 0.000 1.116 50 F CB 1.519 40.469 39.000 -0.082 0.000 1.166 50 F HN 0.185 nan 8.300 nan 0.000 0.511 51 S N -0.279 115.572 115.700 0.251 0.000 2.593 51 S HA 0.219 4.692 4.470 0.005 0.000 0.217 51 S C 0.218 174.919 174.600 0.168 0.000 0.966 51 S CA -0.182 58.119 58.200 0.168 0.000 0.914 51 S CB -0.311 62.957 63.200 0.114 0.000 0.776 51 S HN 0.292 nan 8.310 nan 0.000 0.523 52 V N 2.686 122.733 119.914 0.222 0.000 2.667 52 V HA 0.594 4.717 4.120 0.005 0.000 0.308 52 V C 0.330 176.593 176.094 0.282 0.000 1.048 52 V CA -0.660 61.758 62.300 0.197 0.000 0.928 52 V CB 2.073 33.988 31.823 0.152 0.000 1.004 52 V HN 0.598 nan 8.190 nan 0.000 0.444 53 S N 3.128 118.913 115.700 0.141 0.000 2.652 53 S HA 0.476 4.950 4.470 0.005 0.000 0.270 53 S C 0.207 174.643 174.600 -0.273 0.000 1.243 53 S CA -0.430 57.786 58.200 0.027 0.000 0.999 53 S CB 1.414 64.609 63.200 -0.007 0.000 0.973 53 S HN 0.658 nan 8.310 nan 0.000 0.544 54 S N 1.883 117.221 115.700 -0.603 0.000 2.600 54 S HA 0.425 4.899 4.470 0.005 0.000 0.265 54 S C -2.079 172.281 174.600 -0.400 0.000 1.325 54 S CA -1.059 56.578 58.200 -0.937 0.000 1.002 54 S CB -0.330 62.559 63.200 -0.518 0.000 0.921 54 S HN 0.718 nan 8.310 nan 0.000 0.554 55 P HA 0.297 nan 4.420 nan 0.000 0.274 55 P C -1.397 175.525 177.300 -0.630 0.000 1.246 55 P CA -0.131 62.684 63.100 -0.474 0.000 0.795 55 P CB 0.230 31.761 31.700 -0.282 0.000 1.006 56 Y N -0.848 119.224 120.300 -0.381 0.000 2.549 56 Y HA 0.537 5.094 4.550 0.010 0.000 0.339 56 Y C -0.111 175.303 175.900 -0.810 0.000 1.053 56 Y CA -0.312 57.548 58.100 -0.400 0.000 1.105 56 Y CB 1.516 39.944 38.460 -0.053 0.000 1.258 56 Y HN 0.261 nan 8.280 nan 0.000 0.478 57 Y N -0.188 119.949 120.300 -0.271 0.000 2.477 57 Y HA 0.466 5.019 4.550 0.006 0.000 0.347 57 Y C -0.649 174.878 175.900 -0.622 0.000 0.981 57 Y CA -1.426 56.379 58.100 -0.493 0.000 1.033 57 Y CB 2.067 40.009 38.460 -0.863 0.000 1.245 57 Y HN 0.511 nan 8.280 nan 0.000 0.455 58 E N 2.459 122.558 120.200 -0.168 0.000 2.212 58 E HA 0.415 4.768 4.350 0.005 0.000 0.268 58 E C -1.569 175.100 176.600 0.115 0.000 0.902 58 E CA -0.952 55.365 56.400 -0.139 0.000 0.779 58 E CB 2.863 32.481 29.700 -0.136 0.000 1.172 58 E HN 0.674 nan 8.360 nan 0.000 0.409 59 W N 3.205 124.453 121.300 -0.087 0.000 3.129 59 W HA 0.356 5.019 4.660 0.004 0.000 0.333 59 W C -3.143 173.207 176.519 -0.281 0.000 1.141 59 W CA -2.422 54.886 57.345 -0.061 0.000 1.224 59 W CB 2.106 31.679 29.460 0.189 0.000 1.393 59 W HN 0.392 nan 8.180 nan 0.000 0.499 60 P HA 0.220 nan 4.420 nan 0.000 0.275 60 P C -0.687 176.170 177.300 -0.739 0.000 1.227 60 P CA 0.197 62.707 63.100 -0.984 0.000 0.781 60 P CB 1.341 32.165 31.700 -1.461 0.000 0.906 61 I N 3.025 123.323 120.570 -0.453 0.000 2.433 61 I HA 0.354 4.528 4.170 0.005 0.000 0.292 61 I C -1.207 174.777 176.117 -0.221 0.000 1.001 61 I CA -1.080 60.009 61.300 -0.350 0.000 1.119 61 I CB 0.851 38.539 38.000 -0.519 0.000 1.289 61 I HN 0.102 nan 8.210 nan 0.000 0.438 62 L N 6.528 127.711 121.223 -0.067 0.000 2.309 62 L HA 0.371 4.715 4.340 0.005 0.000 0.282 62 L C 1.487 178.506 176.870 0.248 0.000 1.036 62 L CA -0.441 54.441 54.840 0.069 0.000 0.806 62 L CB 1.909 44.003 42.059 0.058 0.000 1.220 62 L HN 0.790 nan 8.230 nan 0.000 0.429 63 S N 0.011 115.855 115.700 0.239 0.000 2.400 63 S HA -0.211 4.262 4.470 0.005 0.000 0.232 63 S C 1.908 176.570 174.600 0.103 0.000 1.025 63 S CA 1.306 59.602 58.200 0.160 0.000 0.993 63 S CB -0.432 62.783 63.200 0.026 0.000 0.808 63 S HN 0.831 nan 8.310 nan 0.000 0.478 64 S N 1.195 116.947 115.700 0.087 0.000 2.399 64 S HA 0.218 4.691 4.470 0.005 0.000 0.231 64 S C 1.899 176.543 174.600 0.074 0.000 1.022 64 S CA 1.150 59.387 58.200 0.061 0.000 0.983 64 S CB -1.247 61.983 63.200 0.050 0.000 0.803 64 S HN 1.700 nan 8.310 nan 0.000 0.480 65 G N 0.708 109.573 108.800 0.108 0.000 2.176 65 G HA2 -0.168 3.795 3.960 0.005 0.000 0.232 65 G HA3 -0.168 3.795 3.960 0.005 0.000 0.232 65 G C -0.388 174.563 174.900 0.085 0.000 0.986 65 G CA 0.066 45.232 45.100 0.109 0.000 0.643 65 G HN 0.551 nan 8.290 nan 0.000 0.522 66 D N 0.143 120.588 120.400 0.075 0.000 2.344 66 D HA 0.455 5.098 4.640 0.005 0.000 0.244 66 D C 0.801 177.154 176.300 0.088 0.000 1.134 66 D CA -0.181 53.859 54.000 0.067 0.000 0.930 66 D CB 1.818 42.648 40.800 0.049 0.000 1.175 66 D HN 0.081 nan 8.370 nan 0.000 0.437 67 V N 1.833 121.808 119.914 0.102 0.000 2.649 67 V HA -0.034 4.089 4.120 0.005 0.000 0.292 67 V C -0.017 176.177 176.094 0.166 0.000 1.055 67 V CA -0.441 61.966 62.300 0.178 0.000 1.023 67 V CB 0.626 32.571 31.823 0.204 0.000 0.992 67 V HN 0.402 nan 8.190 nan 0.000 0.480 68 Y N 4.157 124.462 120.300 0.009 0.000 2.620 68 Y HA 0.171 4.726 4.550 0.007 0.000 0.330 68 Y C 1.265 177.176 175.900 0.019 0.000 1.186 68 Y CA 0.957 58.957 58.100 -0.165 0.000 1.467 68 Y CB 1.040 39.100 38.460 -0.668 0.000 1.262 68 Y HN 0.707 nan 8.280 nan 0.000 0.550 69 S N 3.297 118.624 115.700 -0.621 0.000 2.780 69 S HA 0.616 5.089 4.470 0.005 0.000 0.248 69 S C 0.248 174.501 174.600 -0.578 0.000 1.036 69 S CA 0.139 58.089 58.200 -0.416 0.000 1.061 69 S CB -0.033 63.083 63.200 -0.139 0.000 1.037 69 S HN 1.506 nan 8.310 nan 0.000 0.584 70 G N -0.678 107.421 108.800 -1.170 0.000 2.353 70 G HA2 0.483 4.446 3.960 0.005 0.000 0.424 70 G HA3 0.483 4.446 3.960 0.005 0.000 0.424 70 G C 0.130 174.841 174.900 -0.314 0.000 1.320 70 G CA -0.092 44.693 45.100 -0.525 0.000 0.995 70 G HN 1.862 nan 8.290 nan 0.000 0.580 71 G N -1.157 107.636 108.800 -0.011 0.000 2.681 71 G HA2 0.283 4.246 3.960 0.005 0.000 0.220 71 G HA3 0.283 4.246 3.960 0.005 0.000 0.220 71 G C 0.559 175.588 174.900 0.214 0.000 1.353 71 G CA 0.749 45.889 45.100 0.067 0.000 0.872 71 G HN 2.275 nan 8.290 nan 0.000 0.557 72 S N 1.529 117.326 115.700 0.162 0.000 2.515 72 S HA 0.451 4.924 4.470 0.005 0.000 0.285 72 S C -0.101 174.610 174.600 0.184 0.000 1.265 72 S CA 0.004 58.294 58.200 0.150 0.000 1.079 72 S CB 0.811 64.062 63.200 0.084 0.000 0.877 72 S HN 0.609 nan 8.310 nan 0.000 0.493 73 P HA 0.222 nan 4.420 nan 0.000 0.245 73 P C 0.902 178.077 177.300 -0.209 0.000 1.206 73 P CA 0.580 63.491 63.100 -0.314 0.000 0.781 73 P CB -0.555 30.794 31.700 -0.585 0.000 0.994 74 G N 0.592 109.361 108.800 -0.051 0.000 2.698 74 G HA2 -0.118 3.846 3.960 0.005 0.000 0.233 74 G HA3 -0.118 3.846 3.960 0.005 0.000 0.233 74 G C 0.751 175.653 174.900 0.004 0.000 1.352 74 G CA -0.144 44.947 45.100 -0.014 0.000 0.879 74 G HN 0.348 nan 8.290 nan 0.000 0.567 75 A N -0.906 121.941 122.820 0.044 0.000 2.252 75 A HA 0.455 4.778 4.320 0.005 0.000 0.213 75 A C 0.683 178.311 177.584 0.073 0.000 1.188 75 A CA 1.452 53.560 52.037 0.117 0.000 0.863 75 A CB 0.132 19.199 19.000 0.111 0.000 0.893 75 A HN 0.642 nan 8.150 nan 0.000 0.495 76 D N 0.477 120.878 120.400 0.002 0.000 2.217 76 D HA 0.563 5.206 4.640 0.005 0.000 0.248 76 D C -0.124 176.064 176.300 -0.188 0.000 1.008 76 D CA -0.097 53.874 54.000 -0.050 0.000 0.914 76 D CB 1.013 41.821 40.800 0.013 0.000 1.182 76 D HN 0.100 nan 8.370 nan 0.000 0.451 77 R N 0.079 120.446 120.500 -0.222 0.000 2.740 77 R HA 0.484 4.827 4.340 0.005 0.000 0.273 77 R C -0.785 175.315 176.300 -0.333 0.000 0.998 77 R CA -0.971 54.952 56.100 -0.295 0.000 0.900 77 R CB 1.719 31.847 30.300 -0.287 0.000 1.223 77 R HN 0.322 nan 8.270 nan 0.000 0.466 78 V N -0.928 118.837 119.914 -0.248 0.000 2.539 78 V HA 0.657 4.781 4.120 0.005 0.000 0.292 78 V C 0.079 176.051 176.094 -0.204 0.000 1.045 78 V CA -0.766 61.408 62.300 -0.210 0.000 0.945 78 V CB 1.725 33.524 31.823 -0.039 0.000 0.993 78 V HN 0.375 nan 8.190 nan 0.000 0.464 79 V N 5.971 125.680 119.914 -0.342 0.000 2.448 79 V HA 0.703 4.826 4.120 0.005 0.000 0.295 79 V C -0.310 175.623 176.094 -0.269 0.000 1.025 79 V CA -0.289 61.712 62.300 -0.497 0.000 0.859 79 V CB 1.035 32.319 31.823 -0.898 0.000 0.988 79 V HN 0.984 nan 8.190 nan 0.000 0.431 80 F N 2.833 122.729 119.950 -0.090 0.000 2.640 80 F HA 0.859 5.388 4.527 0.004 0.000 0.324 80 F C -0.329 175.567 175.800 0.160 0.000 1.077 80 F CA -1.054 56.941 58.000 -0.009 0.000 0.965 80 F CB 1.489 40.494 39.000 0.008 0.000 1.351 80 F HN 0.485 nan 8.300 nan 0.000 0.487 81 N N -0.308 118.598 118.700 0.343 0.000 2.741 81 N HA 0.255 4.998 4.740 0.005 0.000 0.310 81 N C 0.333 176.087 175.510 0.407 0.000 1.295 81 N CA -0.547 52.668 53.050 0.275 0.000 0.893 81 N CB 0.669 39.235 38.487 0.131 0.000 1.247 81 N HN 0.772 nan 8.380 nan 0.000 0.596 82 E N -0.441 119.956 120.200 0.328 0.000 2.209 82 E HA -0.098 4.256 4.350 0.005 0.000 0.196 82 E C 0.268 177.068 176.600 0.334 0.000 0.993 82 E CA 1.374 58.008 56.400 0.391 0.000 0.819 82 E CB -0.447 29.419 29.700 0.277 0.000 0.745 82 E HN 0.690 nan 8.360 nan 0.000 0.477 83 N N 0.294 119.087 118.700 0.154 0.000 2.313 83 N HA 0.030 4.773 4.740 0.005 0.000 0.207 83 N C -0.399 175.001 175.510 -0.184 0.000 1.141 83 N CA 0.138 53.197 53.050 0.015 0.000 0.830 83 N CB -0.105 38.389 38.487 0.012 0.000 1.008 83 N HN 0.197 nan 8.380 nan 0.000 0.481 84 N N 1.304 119.824 118.700 -0.300 0.000 2.735 84 N HA -0.220 4.524 4.740 0.005 0.000 0.248 84 N C -1.167 174.194 175.510 -0.249 0.000 1.083 84 N CA 0.270 52.946 53.050 -0.623 0.000 0.703 84 N CB -0.516 37.086 38.487 -1.475 0.000 1.005 84 N HN 0.460 nan 8.380 nan 0.000 0.550 85 Q N 0.966 120.730 119.800 -0.060 0.000 2.271 85 Q HA 0.394 4.737 4.340 0.005 0.000 0.258 85 Q C 0.008 176.026 176.000 0.029 0.000 0.936 85 Q CA -0.533 55.259 55.803 -0.019 0.000 0.909 85 Q CB 2.217 30.961 28.738 0.011 0.000 1.253 85 Q HN 0.269 nan 8.270 nan 0.000 0.440 86 L N 1.967 123.184 121.223 -0.010 0.000 2.360 86 L HA 0.235 4.578 4.340 0.005 0.000 0.276 86 L C 0.289 177.101 176.870 -0.096 0.000 1.121 86 L CA 0.281 55.099 54.840 -0.037 0.000 0.845 86 L CB 0.884 42.913 42.059 -0.050 0.000 1.143 86 L HN 0.908 nan 8.230 nan 0.000 0.452 87 A N 3.965 126.638 122.820 -0.246 0.000 1.973 87 A HA 0.541 4.864 4.320 0.005 0.000 0.210 87 A C 0.739 177.981 177.584 -0.571 0.000 1.200 87 A CA 0.732 52.479 52.037 -0.484 0.000 0.707 87 A CB 0.206 18.633 19.000 -0.954 0.000 0.862 87 A HN 0.852 nan 8.150 nan 0.000 0.461 88 G N -2.332 106.122 108.800 -0.577 0.000 2.342 88 G HA2 0.460 4.423 3.960 0.005 0.000 0.297 88 G HA3 0.460 4.423 3.960 0.005 0.000 0.297 88 G C -1.936 172.708 174.900 -0.426 0.000 1.313 88 G CA 0.049 44.937 45.100 -0.354 0.000 0.830 88 G HN 0.559 nan 8.290 nan 0.000 0.506 89 V N 1.180 120.876 119.914 -0.364 0.000 2.483 89 V HA 0.707 4.830 4.120 0.005 0.000 0.297 89 V C 0.187 176.092 176.094 -0.313 0.000 1.027 89 V CA -0.519 61.523 62.300 -0.430 0.000 0.855 89 V CB 1.012 32.431 31.823 -0.674 0.000 0.995 89 V HN 0.969 nan 8.190 nan 0.000 0.424 90 I N 1.364 121.733 120.570 -0.336 0.000 3.145 90 I HA 0.975 5.149 4.170 0.005 0.000 0.313 90 I C -0.575 175.479 176.117 -0.105 0.000 1.122 90 I CA -0.553 60.585 61.300 -0.269 0.000 0.987 90 I CB 2.711 40.442 38.000 -0.449 0.000 1.236 90 I HN 0.578 nan 8.210 nan 0.000 0.453 91 T N -0.760 113.839 114.554 0.076 0.000 2.889 91 T HA 0.389 4.742 4.350 0.005 0.000 0.315 91 T C -0.065 174.741 174.700 0.177 0.000 1.291 91 T CA -0.380 61.797 62.100 0.128 0.000 1.028 91 T CB 1.291 70.210 68.868 0.086 0.000 1.235 91 T HN 0.741 nan 8.240 nan 0.000 0.491 92 H N 1.507 120.666 119.070 0.147 0.000 2.548 92 H HA 0.195 4.754 4.556 0.006 0.000 0.268 92 H C 0.792 176.125 175.328 0.009 0.000 0.975 92 H CA 0.535 56.555 56.048 -0.045 0.000 1.195 92 H CB 0.075 29.771 29.762 -0.110 0.000 1.397 92 H HN 0.496 nan 8.280 nan 0.000 0.572 93 T N 0.411 115.055 114.554 0.150 0.000 2.871 93 T HA 0.192 4.545 4.350 0.005 0.000 0.296 93 T C 1.193 175.943 174.700 0.083 0.000 0.998 93 T CA 1.054 63.212 62.100 0.097 0.000 1.162 93 T CB 0.226 69.140 68.868 0.078 0.000 0.947 93 T HN 0.648 nan 8.240 nan 0.000 0.536 94 G N 2.041 110.879 108.800 0.064 0.000 2.148 94 G HA2 -0.019 3.944 3.960 0.005 0.000 0.254 94 G HA3 -0.019 3.944 3.960 0.005 0.000 0.254 94 G C 0.101 175.044 174.900 0.071 0.000 0.981 94 G CA -0.041 45.094 45.100 0.059 0.000 0.670 94 G HN 1.193 nan 8.290 nan 0.000 0.528 95 A N -0.228 122.640 122.820 0.080 0.000 2.365 95 A HA 0.911 5.234 4.320 0.005 0.000 0.318 95 A C 0.362 177.979 177.584 0.056 0.000 1.091 95 A CA 0.622 52.712 52.037 0.089 0.000 0.763 95 A CB 1.348 20.426 19.000 0.130 0.000 1.248 95 A HN 1.850 nan 8.150 nan 0.000 0.442 96 S N 1.526 117.256 115.700 0.050 0.000 2.601 96 S HA 0.634 5.107 4.470 0.005 0.000 0.271 96 S C 1.093 175.696 174.600 0.005 0.000 1.305 96 S CA 0.353 58.566 58.200 0.022 0.000 1.022 96 S CB 0.801 64.015 63.200 0.023 0.000 0.940 96 S HN 2.666 nan 8.310 nan 0.000 0.525 97 G N 2.596 111.381 108.800 -0.026 0.000 2.665 97 G HA2 -0.364 3.599 3.960 0.005 0.000 0.326 97 G HA3 -0.364 3.599 3.960 0.005 0.000 0.326 97 G C 0.222 175.044 174.900 -0.130 0.000 1.231 97 G CA 0.513 45.578 45.100 -0.058 0.000 0.992 97 G HN 1.378 nan 8.290 nan 0.000 0.549 98 N N 1.859 120.500 118.700 -0.098 0.000 2.416 98 N HA 0.191 4.935 4.740 0.005 0.000 0.267 98 N C -0.069 175.426 175.510 -0.025 0.000 1.294 98 N CA -0.152 52.782 53.050 -0.193 0.000 0.891 98 N CB 0.104 38.451 38.487 -0.234 0.000 1.238 98 N HN 0.478 nan 8.380 nan 0.000 0.508 99 N N 0.456 119.180 118.700 0.039 0.000 2.347 99 N HA 0.457 5.200 4.740 0.005 0.000 0.253 99 N C -0.898 174.589 175.510 -0.039 0.000 1.274 99 N CA 0.240 53.368 53.050 0.130 0.000 0.941 99 N CB 0.494 39.090 38.487 0.181 0.000 1.200 99 N HN 0.048 nan 8.380 nan 0.000 0.514 100 F N -1.034 119.052 119.950 0.227 0.000 2.620 100 F HA 0.612 5.138 4.527 -0.001 0.000 0.320 100 F C -0.230 175.749 175.800 0.298 0.000 1.069 100 F CA -0.916 57.206 58.000 0.204 0.000 0.953 100 F CB 1.292 40.420 39.000 0.214 0.000 1.322 100 F HN 0.121 nan 8.300 nan 0.000 0.479 101 V N -1.622 118.549 119.914 0.428 0.000 3.040 101 V HA 0.638 4.761 4.120 0.005 0.000 0.312 101 V C -0.829 175.226 176.094 -0.064 0.000 1.115 101 V CA -0.996 61.448 62.300 0.241 0.000 0.998 101 V CB 1.738 33.647 31.823 0.142 0.000 1.042 101 V HN 0.781 nan 8.190 nan 0.000 0.433 102 E N 0.674 120.665 120.200 -0.349 0.000 2.349 102 E HA 0.459 4.812 4.350 0.005 0.000 0.265 102 E C -0.743 175.758 176.600 -0.165 0.000 1.064 102 E CA -0.421 55.698 56.400 -0.467 0.000 0.886 102 E CB 1.308 30.668 29.700 -0.566 0.000 1.036 102 E HN 0.921 nan 8.360 nan 0.000 0.413 103 c N 2.206 120.745 118.600 -0.102 0.000 2.534 103 c HA 0.372 4.945 4.570 0.005 0.000 0.385 103 c C 0.818 174.938 174.090 0.050 0.000 1.264 103 c CA -0.600 55.743 56.329 0.024 0.000 2.342 103 c CB 0.059 42.622 42.510 0.088 0.000 2.564 103 c HN 0.774 nan 8.230 nan 0.000 0.603 104 T N 0.000 114.588 114.554 0.056 0.000 3.816 104 T HA 0.000 4.353 4.350 0.005 0.000 0.228 104 T CA 0.000 62.115 62.100 0.026 0.000 1.349 104 T CB 0.000 68.870 68.868 0.004 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658