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 4gsp_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 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 1.343 119.925 118.600 -0.030 0.000 2.452 2 c HA 0.447 5.018 4.570 0.002 0.000 0.379 2 c C 1.281 175.338 174.090 -0.055 0.000 1.275 2 c CA -0.298 56.018 56.329 -0.020 0.000 2.056 2 c CB 0.259 42.760 42.510 -0.015 0.000 2.506 2 c HN 0.872 nan 8.230 nan 0.000 0.560 3 D N -0.007 120.359 120.400 -0.056 0.000 2.194 3 D HA 0.008 4.650 4.640 0.002 0.000 0.204 3 D C -0.355 175.641 176.300 -0.507 0.000 0.964 3 D CA 1.610 55.461 54.000 -0.250 0.000 0.846 3 D CB 0.205 40.894 40.800 -0.185 0.000 0.962 3 D HN 0.677 nan 8.370 nan 0.000 0.490 4 Y N -0.630 119.707 120.300 0.062 0.000 2.421 4 Y HA 0.298 4.849 4.550 0.002 0.000 0.339 4 Y C -0.325 175.628 175.900 0.087 0.000 0.996 4 Y CA -0.769 57.378 58.100 0.078 0.000 1.046 4 Y CB 2.265 40.791 38.460 0.109 0.000 1.226 4 Y HN -0.429 nan 8.280 nan 0.000 0.445 5 T N 2.808 117.470 114.554 0.179 0.000 2.809 5 T HA 0.346 4.698 4.350 0.002 0.000 0.296 5 T C -0.942 173.825 174.700 0.112 0.000 1.015 5 T CA -0.435 61.721 62.100 0.093 0.000 0.954 5 T CB 0.029 68.916 68.868 0.032 0.000 0.950 5 T HN 0.656 nan 8.240 nan 0.000 0.450 6 c N 4.208 122.878 118.600 0.116 0.000 2.242 6 c HA 0.750 5.321 4.570 0.002 0.000 0.317 6 c C 1.685 175.818 174.090 0.071 0.000 1.087 6 c CA -0.193 56.211 56.329 0.125 0.000 1.535 6 c CB -1.113 41.528 42.510 0.218 0.000 1.893 6 c HN 1.277 nan 8.230 nan 0.000 0.426 7 G N 3.899 112.732 108.800 0.056 0.000 2.601 7 G HA2 -0.303 3.659 3.960 0.002 0.000 0.306 7 G HA3 -0.303 3.659 3.960 0.002 0.000 0.306 7 G C 1.148 176.054 174.900 0.010 0.000 1.172 7 G CA 0.676 45.799 45.100 0.037 0.000 0.966 7 G HN 0.599 nan 8.290 nan 0.000 0.542 8 S N 1.747 117.444 115.700 -0.005 0.000 2.517 8 S HA 0.201 4.672 4.470 0.002 0.000 0.214 8 S C 0.672 175.225 174.600 -0.077 0.000 0.991 8 S CA 0.072 58.254 58.200 -0.030 0.000 0.906 8 S CB 0.063 63.250 63.200 -0.021 0.000 0.789 8 S HN 0.573 nan 8.310 nan 0.000 0.513 9 N N 1.599 120.237 118.700 -0.105 0.000 2.497 9 N HA 0.184 4.926 4.740 0.002 0.000 0.271 9 N C -0.831 174.438 175.510 -0.403 0.000 1.142 9 N CA -0.025 52.859 53.050 -0.277 0.000 0.965 9 N CB 0.993 39.314 38.487 -0.278 0.000 1.077 9 N HN 0.160 nan 8.380 nan 0.000 0.462 10 c N 4.659 122.965 118.600 -0.491 0.000 2.298 10 c HA 0.566 5.138 4.570 0.002 0.000 0.323 10 c C -1.162 172.650 174.090 -0.463 0.000 1.284 10 c CA -0.574 55.547 56.329 -0.347 0.000 1.577 10 c CB -1.589 40.818 42.510 -0.171 0.000 2.249 10 c HN 0.579 nan 8.230 nan 0.000 0.497 11 Y N 3.592 123.936 120.300 0.073 0.000 2.446 11 Y HA 0.580 5.132 4.550 0.003 0.000 0.345 11 Y C 0.703 176.677 175.900 0.123 0.000 0.984 11 Y CA -0.461 57.694 58.100 0.092 0.000 1.058 11 Y CB 1.843 40.363 38.460 0.100 0.000 1.220 11 Y HN 0.739 nan 8.280 nan 0.000 0.455 12 S N -0.505 115.356 115.700 0.268 0.000 2.722 12 S HA 0.296 4.768 4.470 0.002 0.000 0.292 12 S C 1.101 175.830 174.600 0.215 0.000 1.135 12 S CA -0.069 58.237 58.200 0.178 0.000 1.003 12 S CB 1.305 64.568 63.200 0.104 0.000 1.067 12 S HN 0.748 nan 8.310 nan 0.000 0.546 13 S N 0.986 116.783 115.700 0.162 0.000 2.382 13 S HA -0.167 4.304 4.470 0.002 0.000 0.228 13 S C 1.964 176.621 174.600 0.096 0.000 1.027 13 S CA 1.365 59.664 58.200 0.164 0.000 0.991 13 S CB -1.430 61.832 63.200 0.102 0.000 0.823 13 S HN 1.064 nan 8.310 nan 0.000 0.469 14 S N 2.073 117.818 115.700 0.073 0.000 2.402 14 S HA -0.124 4.347 4.470 0.002 0.000 0.229 14 S C 1.464 176.094 174.600 0.049 0.000 1.021 14 S CA 1.056 59.285 58.200 0.047 0.000 0.974 14 S CB -0.683 62.541 63.200 0.040 0.000 0.800 14 S HN 0.455 nan 8.310 nan 0.000 0.484 15 D N 1.718 122.167 120.400 0.082 0.000 2.097 15 D HA -0.039 4.603 4.640 0.002 0.000 0.195 15 D C 2.175 178.478 176.300 0.005 0.000 0.989 15 D CA 1.138 55.187 54.000 0.082 0.000 0.827 15 D CB -0.530 40.384 40.800 0.190 0.000 0.966 15 D HN 0.336 nan 8.370 nan 0.000 0.456 16 V N 0.886 120.790 119.914 -0.018 0.000 2.307 16 V HA -0.200 3.921 4.120 0.002 0.000 0.245 16 V C 2.534 178.584 176.094 -0.074 0.000 1.045 16 V CA 1.607 63.841 62.300 -0.110 0.000 1.024 16 V CB -0.531 31.194 31.823 -0.164 0.000 0.651 16 V HN 0.125 nan 8.190 nan 0.000 0.449 17 S N -0.233 115.444 115.700 -0.038 0.000 2.368 17 S HA -0.208 4.263 4.470 0.002 0.000 0.225 17 S C 2.088 176.655 174.600 -0.056 0.000 1.030 17 S CA 1.988 60.156 58.200 -0.054 0.000 0.999 17 S CB -0.431 62.749 63.200 -0.033 0.000 0.844 17 S HN 0.693 nan 8.310 nan 0.000 0.459 18 T N 2.330 116.871 114.554 -0.022 0.000 2.708 18 T HA -0.039 4.313 4.350 0.002 0.000 0.266 18 T C 2.160 176.867 174.700 0.013 0.000 1.037 18 T CA 1.259 63.356 62.100 -0.005 0.000 1.146 18 T CB -0.508 68.374 68.868 0.022 0.000 0.865 18 T HN 0.464 nan 8.240 nan 0.000 0.435 19 A N 1.170 124.017 122.820 0.044 0.000 1.877 19 A HA -0.166 4.155 4.320 0.002 0.000 0.216 19 A C 2.290 179.921 177.584 0.078 0.000 1.186 19 A CA 1.899 54.042 52.037 0.177 0.000 0.620 19 A CB -0.818 18.267 19.000 0.143 0.000 0.822 19 A HN 0.557 nan 8.150 nan 0.000 0.443 20 Q N -0.522 119.246 119.800 -0.052 0.000 2.061 20 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 20 Q C 2.196 177.944 176.000 -0.421 0.000 0.984 20 Q CA 1.785 57.443 55.803 -0.242 0.000 0.846 20 Q CB -0.371 28.243 28.738 -0.205 0.000 0.902 20 Q HN 0.606 nan 8.270 nan 0.000 0.421 21 A N 0.659 123.322 122.820 -0.263 0.000 1.908 21 A HA -0.167 4.154 4.320 0.002 0.000 0.218 21 A C 2.253 179.677 177.584 -0.267 0.000 1.181 21 A CA 1.826 53.726 52.037 -0.228 0.000 0.627 21 A CB -0.971 17.949 19.000 -0.134 0.000 0.818 21 A HN 0.577 nan 8.150 nan 0.000 0.445 22 A N -0.614 122.034 122.820 -0.287 0.000 1.873 22 A HA 0.165 4.486 4.320 0.002 0.000 0.215 22 A C 2.429 179.552 177.584 -0.769 0.000 1.186 22 A CA 1.861 53.687 52.037 -0.352 0.000 0.616 22 A CB -1.372 17.559 19.000 -0.115 0.000 0.823 22 A HN 0.730 nan 8.150 nan 0.000 0.442 23 G N -1.985 106.040 108.800 -1.291 0.000 2.408 23 G HA2 -0.245 3.717 3.960 0.002 0.000 0.217 23 G HA3 -0.245 3.717 3.960 0.002 0.000 0.217 23 G C 1.556 176.042 174.900 -0.689 0.000 1.150 23 G CA 1.234 45.441 45.100 -1.489 0.000 0.776 23 G HN 0.539 nan 8.290 nan 0.000 0.542 24 Y N 1.513 121.243 120.300 -0.949 0.000 2.200 24 Y HA -0.057 4.494 4.550 0.001 0.000 0.290 24 Y C 2.745 178.456 175.900 -0.315 0.000 1.137 24 Y CA 1.951 59.640 58.100 -0.684 0.000 1.163 24 Y CB -0.116 37.914 38.460 -0.717 0.000 0.988 24 Y HN 0.172 nan 8.280 nan 0.000 0.518 25 K N 0.556 120.774 120.400 -0.302 0.000 2.032 25 K HA -0.174 4.147 4.320 0.002 0.000 0.209 25 K C 1.932 178.365 176.600 -0.278 0.000 1.048 25 K CA 2.042 58.173 56.287 -0.259 0.000 0.927 25 K CB -0.805 31.585 32.500 -0.183 0.000 0.712 25 K HN 0.456 nan 8.250 nan 0.000 0.441 26 L N -0.324 120.731 121.223 -0.280 0.000 2.083 26 L HA -0.173 4.168 4.340 0.002 0.000 0.209 26 L C 2.497 179.265 176.870 -0.170 0.000 1.083 26 L CA 1.661 56.385 54.840 -0.193 0.000 0.752 26 L CB -0.550 41.400 42.059 -0.182 0.000 0.899 26 L HN 0.413 nan 8.230 nan 0.000 0.433 27 H N -0.008 118.880 119.070 -0.303 0.000 2.353 27 H HA -0.148 4.410 4.556 0.002 0.000 0.300 27 H C 2.138 177.243 175.328 -0.371 0.000 1.090 27 H CA 1.603 57.454 56.048 -0.328 0.000 1.327 27 H CB 0.187 29.721 29.762 -0.380 0.000 1.383 27 H HN 0.155 nan 8.280 nan 0.000 0.508 28 E N 0.358 120.188 120.200 -0.617 0.000 2.110 28 E HA -0.131 4.220 4.350 0.002 0.000 0.193 28 E C 1.409 177.794 176.600 -0.360 0.000 0.988 28 E CA 1.211 57.278 56.400 -0.554 0.000 0.804 28 E CB -0.170 29.239 29.700 -0.485 0.000 0.745 28 E HN 0.657 nan 8.360 nan 0.000 0.458 29 D N -0.518 119.718 120.400 -0.273 0.000 2.355 29 D HA 0.058 4.699 4.640 0.002 0.000 0.218 29 D C 0.875 177.083 176.300 -0.154 0.000 1.004 29 D CA 0.835 54.728 54.000 -0.178 0.000 0.880 29 D CB 0.141 40.862 40.800 -0.130 0.000 0.911 29 D HN 0.264 nan 8.370 nan 0.000 0.528 30 G N 1.388 110.069 108.800 -0.198 0.000 2.246 30 G HA2 -0.291 3.670 3.960 0.002 0.000 0.273 30 G HA3 -0.291 3.670 3.960 0.002 0.000 0.273 30 G C -0.090 174.775 174.900 -0.058 0.000 1.055 30 G CA 0.171 45.190 45.100 -0.136 0.000 0.851 30 G HN 0.358 nan 8.290 nan 0.000 0.500 31 E N -0.687 119.489 120.200 -0.041 0.000 2.320 31 E HA 0.772 5.123 4.350 0.002 0.000 0.264 31 E C 0.209 176.851 176.600 0.071 0.000 0.923 31 E CA -0.340 56.067 56.400 0.012 0.000 0.796 31 E CB 1.948 31.649 29.700 0.001 0.000 1.262 31 E HN 0.445 nan 8.360 nan 0.000 0.428 32 T N -2.361 112.263 114.554 0.116 0.000 2.883 32 T HA 0.708 5.059 4.350 0.002 0.000 0.296 32 T C -0.621 174.218 174.700 0.233 0.000 1.117 32 T CA -0.863 61.361 62.100 0.207 0.000 1.006 32 T CB 1.315 70.302 68.868 0.198 0.000 1.191 32 T HN 0.378 nan 8.240 nan 0.000 0.508 33 V N -2.183 117.946 119.914 0.358 0.000 2.925 33 V HA 0.989 5.110 4.120 0.002 0.000 0.311 33 V C 0.317 176.653 176.094 0.403 0.000 1.104 33 V CA 0.010 62.503 62.300 0.321 0.000 0.954 33 V CB 0.702 32.720 31.823 0.325 0.000 1.022 33 V HN 2.292 nan 8.190 nan 0.000 0.427 34 G N 2.401 111.362 108.800 0.269 0.000 2.712 34 G HA2 -0.073 3.888 3.960 0.002 0.000 0.686 34 G HA3 -0.073 3.888 3.960 0.002 0.000 0.686 34 G C 0.310 175.349 174.900 0.231 0.000 1.321 34 G CA -0.050 45.243 45.100 0.323 0.000 0.813 34 G HN 1.566 nan 8.290 nan 0.000 0.599 35 S N 0.028 115.845 115.700 0.194 0.000 2.447 35 S HA -0.074 4.397 4.470 0.002 0.000 0.233 35 S C 1.774 176.427 174.600 0.089 0.000 1.006 35 S CA 1.631 59.904 58.200 0.123 0.000 0.957 35 S CB -0.165 63.098 63.200 0.106 0.000 0.773 35 S HN 0.623 nan 8.310 nan 0.000 0.507 36 N N 0.744 119.496 118.700 0.087 0.000 2.270 36 N HA 0.174 4.915 4.740 0.002 0.000 0.198 36 N C -0.269 175.129 175.510 -0.186 0.000 1.117 36 N CA -0.061 52.946 53.050 -0.071 0.000 0.845 36 N CB 0.366 38.801 38.487 -0.087 0.000 0.980 36 N HN 0.083 nan 8.380 nan 0.000 0.486 37 S N 0.715 116.407 115.700 -0.014 0.000 3.477 37 S HA -0.227 4.244 4.470 0.002 0.000 0.426 37 S C -0.872 173.809 174.600 0.135 0.000 0.874 37 S CA 0.080 58.338 58.200 0.097 0.000 1.341 37 S CB -1.254 62.001 63.200 0.091 0.000 0.917 37 S HN 0.316 nan 8.310 nan 0.000 0.607 38 Y N 3.346 123.860 120.300 0.356 0.000 2.387 38 Y HA 0.584 5.135 4.550 0.002 0.000 0.330 38 Y C -1.494 174.731 175.900 0.542 0.000 1.133 38 Y CA -2.019 56.285 58.100 0.340 0.000 1.152 38 Y CB 1.068 39.630 38.460 0.170 0.000 1.215 38 Y HN 0.265 nan 8.280 nan 0.000 0.466 39 P HA 0.189 nan 4.420 nan 0.000 0.279 39 P C -1.182 176.330 177.300 0.354 0.000 1.252 39 P CA -0.015 63.409 63.100 0.540 0.000 0.811 39 P CB 1.565 33.552 31.700 0.479 0.000 1.035 40 H N -1.122 118.159 119.070 0.352 0.000 2.977 40 H HA 0.405 4.962 4.556 0.002 0.000 0.350 40 H C -0.640 174.855 175.328 0.278 0.000 1.238 40 H CA -1.256 54.959 56.048 0.278 0.000 1.124 40 H CB 1.166 31.003 29.762 0.125 0.000 1.866 40 H HN 0.296 nan 8.280 nan 0.000 0.550 41 K N 1.079 121.734 120.400 0.424 0.000 2.511 41 K HA -0.079 4.243 4.320 0.002 0.000 0.280 41 K C -1.427 175.274 176.600 0.168 0.000 1.008 41 K CA 0.116 56.463 56.287 0.100 0.000 1.050 41 K CB 0.174 32.678 32.500 0.007 0.000 0.889 41 K HN 0.515 nan 8.250 nan 0.000 0.484 42 Y N 4.448 124.691 120.300 -0.095 0.000 2.356 42 Y HA 0.230 4.781 4.550 0.002 0.000 0.334 42 Y C -0.058 175.788 175.900 -0.090 0.000 0.958 42 Y CA -0.563 57.506 58.100 -0.051 0.000 1.196 42 Y CB 0.874 39.285 38.460 -0.081 0.000 1.137 42 Y HN 0.746 nan 8.280 nan 0.000 0.485 43 N N 3.518 121.771 118.700 -0.745 0.000 2.494 43 N HA -0.121 4.620 4.740 0.002 0.000 0.182 43 N C -0.011 175.032 175.510 -0.778 0.000 1.076 43 N CA 0.633 53.218 53.050 -0.776 0.000 0.908 43 N CB -0.088 37.723 38.487 -1.127 0.000 0.967 43 N HN 0.673 nan 8.380 nan 0.000 0.449 44 N N -0.606 117.375 118.700 -1.199 0.000 2.738 44 N HA -0.225 4.516 4.740 0.002 0.000 0.249 44 N C -0.392 174.907 175.510 -0.352 0.000 1.047 44 N CA 0.216 52.886 53.050 -0.635 0.000 0.707 44 N CB -1.472 36.962 38.487 -0.088 0.000 0.937 44 N HN 0.302 nan 8.380 nan 0.000 0.545 45 Y N -0.026 120.104 120.300 -0.283 0.000 2.274 45 Y HA -0.097 4.455 4.550 0.002 0.000 0.290 45 Y C 2.059 177.840 175.900 -0.198 0.000 1.145 45 Y CA 1.438 59.436 58.100 -0.170 0.000 1.203 45 Y CB -0.195 38.205 38.460 -0.101 0.000 0.984 45 Y HN 0.316 nan 8.280 nan 0.000 0.533 46 E N -0.619 119.499 120.200 -0.136 0.000 2.204 46 E HA 0.005 4.357 4.350 0.002 0.000 0.195 46 E C 1.817 178.122 176.600 -0.491 0.000 0.990 46 E CA 1.055 57.218 56.400 -0.395 0.000 0.821 46 E CB -0.498 28.685 29.700 -0.862 0.000 0.750 46 E HN 0.424 nan 8.360 nan 0.000 0.477 47 G N 0.088 108.637 108.800 -0.417 0.000 2.212 47 G HA2 -0.269 3.693 3.960 0.002 0.000 0.255 47 G HA3 -0.269 3.693 3.960 0.002 0.000 0.255 47 G C -0.288 174.413 174.900 -0.333 0.000 1.062 47 G CA -0.217 44.710 45.100 -0.289 0.000 0.815 47 G HN 0.098 nan 8.290 nan 0.000 0.497 48 F N 0.314 120.059 119.950 -0.342 0.000 2.506 48 F HA 0.359 4.887 4.527 0.002 0.000 0.351 48 F C 1.055 176.474 175.800 -0.636 0.000 1.136 48 F CA -0.730 56.921 58.000 -0.582 0.000 1.298 48 F CB 0.651 39.003 39.000 -1.080 0.000 1.145 48 F HN 0.047 nan 8.300 nan 0.000 0.593 49 D N 2.862 123.142 120.400 -0.200 0.000 2.563 49 D HA 0.158 4.799 4.640 0.002 0.000 0.222 49 D C -0.708 175.570 176.300 -0.036 0.000 1.145 49 D CA -0.228 53.709 54.000 -0.104 0.000 1.001 49 D CB -0.591 40.201 40.800 -0.013 0.000 1.049 49 D HN 0.013 nan 8.370 nan 0.000 0.515 50 F N 0.503 120.493 119.950 0.066 0.000 2.459 50 F HA 0.093 4.621 4.527 0.002 0.000 0.346 50 F C 2.091 177.934 175.800 0.072 0.000 1.128 50 F CA -0.527 57.485 58.000 0.020 0.000 1.268 50 F CB 0.862 39.808 39.000 -0.090 0.000 1.161 50 F HN 0.090 nan 8.300 nan 0.000 0.583 51 S N 0.261 116.123 115.700 0.269 0.000 2.527 51 S HA 0.073 4.545 4.470 0.002 0.000 0.222 51 S C 0.404 175.102 174.600 0.163 0.000 0.985 51 S CA 0.185 58.487 58.200 0.170 0.000 0.921 51 S CB -0.243 63.027 63.200 0.116 0.000 0.772 51 S HN 0.426 nan 8.310 nan 0.000 0.529 52 V N -1.014 119.025 119.914 0.208 0.000 2.881 52 V HA 0.658 4.780 4.120 0.002 0.000 0.316 52 V C -0.002 176.248 176.094 0.260 0.000 1.070 52 V CA -1.040 61.371 62.300 0.185 0.000 0.976 52 V CB 1.571 33.475 31.823 0.136 0.000 1.038 52 V HN 0.019 nan 8.190 nan 0.000 0.446 53 S N 2.205 117.985 115.700 0.134 0.000 2.585 53 S HA 0.410 4.881 4.470 0.002 0.000 0.273 53 S C 0.566 175.051 174.600 -0.191 0.000 1.339 53 S CA -0.028 58.192 58.200 0.034 0.000 1.028 53 S CB 0.821 64.022 63.200 0.002 0.000 0.906 53 S HN 1.330 nan 8.310 nan 0.000 0.528 54 S N 2.571 118.002 115.700 -0.449 0.000 2.655 54 S HA 0.483 4.955 4.470 0.002 0.000 0.265 54 S C -2.438 171.910 174.600 -0.420 0.000 1.240 54 S CA -1.162 56.483 58.200 -0.925 0.000 0.986 54 S CB -0.453 62.277 63.200 -0.784 0.000 0.985 54 S HN 0.578 nan 8.310 nan 0.000 0.562 55 P HA 0.273 nan 4.420 nan 0.000 0.274 55 P C -1.415 175.443 177.300 -0.737 0.000 1.231 55 P CA -0.207 62.552 63.100 -0.569 0.000 0.790 55 P CB 0.126 31.593 31.700 -0.388 0.000 0.951 56 Y N 0.127 120.151 120.300 -0.460 0.000 2.487 56 Y HA 0.487 5.039 4.550 0.003 0.000 0.337 56 Y C 0.026 175.437 175.900 -0.815 0.000 1.076 56 Y CA -0.343 57.487 58.100 -0.451 0.000 1.115 56 Y CB 1.420 39.819 38.460 -0.103 0.000 1.235 56 Y HN 0.273 nan 8.280 nan 0.000 0.468 57 Y N -0.041 120.063 120.300 -0.326 0.000 2.442 57 Y HA 0.383 4.934 4.550 0.001 0.000 0.344 57 Y C -0.378 175.154 175.900 -0.614 0.000 0.976 57 Y CA -1.496 56.292 58.100 -0.520 0.000 1.040 57 Y CB 1.897 39.815 38.460 -0.903 0.000 1.228 57 Y HN 0.555 nan 8.280 nan 0.000 0.451 58 E N 3.061 123.176 120.200 -0.142 0.000 2.204 58 E HA 0.383 4.734 4.350 0.002 0.000 0.276 58 E C -1.428 175.221 176.600 0.082 0.000 0.974 58 E CA -0.825 55.480 56.400 -0.160 0.000 0.815 58 E CB 2.593 32.185 29.700 -0.179 0.000 1.119 58 E HN 0.715 nan 8.360 nan 0.000 0.393 59 W N 3.745 124.949 121.300 -0.160 0.000 3.097 59 W HA 0.328 4.990 4.660 0.003 0.000 0.335 59 W C -3.099 173.231 176.519 -0.316 0.000 1.114 59 W CA -2.446 54.827 57.345 -0.119 0.000 1.231 59 W CB 2.092 31.663 29.460 0.185 0.000 1.388 59 W HN 0.422 nan 8.180 nan 0.000 0.485 60 P HA 0.174 nan 4.420 nan 0.000 0.271 60 P C -0.607 176.234 177.300 -0.765 0.000 1.216 60 P CA 0.338 62.808 63.100 -1.051 0.000 0.776 60 P CB 1.180 31.986 31.700 -1.489 0.000 0.881 61 I N 3.572 123.860 120.570 -0.471 0.000 2.406 61 I HA 0.338 4.510 4.170 0.002 0.000 0.290 61 I C -1.146 174.834 176.117 -0.227 0.000 0.999 61 I CA -1.041 60.044 61.300 -0.358 0.000 1.124 61 I CB 0.784 38.465 38.000 -0.532 0.000 1.289 61 I HN 0.101 nan 8.210 nan 0.000 0.441 62 L N 6.599 127.779 121.223 -0.072 0.000 2.309 62 L HA 0.377 4.718 4.340 0.002 0.000 0.282 62 L C 1.416 178.424 176.870 0.230 0.000 1.036 62 L CA -0.510 54.370 54.840 0.066 0.000 0.806 62 L CB 1.860 43.950 42.059 0.052 0.000 1.220 62 L HN 0.745 nan 8.230 nan 0.000 0.429 63 S N -0.504 115.336 115.700 0.233 0.000 2.469 63 S HA -0.162 4.310 4.470 0.002 0.000 0.238 63 S C 1.749 176.404 174.600 0.093 0.000 0.998 63 S CA 0.947 59.243 58.200 0.161 0.000 0.957 63 S CB -0.304 62.917 63.200 0.036 0.000 0.764 63 S HN 0.812 nan 8.310 nan 0.000 0.514 64 S N 0.731 116.482 115.700 0.087 0.000 2.481 64 S HA 0.323 4.794 4.470 0.002 0.000 0.231 64 S C 1.823 176.463 174.600 0.067 0.000 0.996 64 S CA 0.770 59.006 58.200 0.059 0.000 0.942 64 S CB -0.903 62.327 63.200 0.049 0.000 0.768 64 S HN 1.477 nan 8.310 nan 0.000 0.520 65 G N 0.680 109.540 108.800 0.099 0.000 2.195 65 G HA2 -0.195 3.767 3.960 0.002 0.000 0.246 65 G HA3 -0.195 3.767 3.960 0.002 0.000 0.246 65 G C -0.345 174.602 174.900 0.078 0.000 0.984 65 G CA 0.129 45.285 45.100 0.095 0.000 0.633 65 G HN 0.554 nan 8.290 nan 0.000 0.525 66 D N 0.166 120.607 120.400 0.070 0.000 2.329 66 D HA 0.505 5.146 4.640 0.002 0.000 0.246 66 D C 0.714 177.064 176.300 0.083 0.000 1.111 66 D CA -0.219 53.819 54.000 0.063 0.000 0.941 66 D CB 1.769 42.597 40.800 0.046 0.000 1.169 66 D HN 0.119 nan 8.370 nan 0.000 0.441 67 V N 2.113 122.088 119.914 0.101 0.000 2.546 67 V HA -0.016 4.106 4.120 0.002 0.000 0.284 67 V C 0.005 176.197 176.094 0.165 0.000 1.050 67 V CA -0.605 61.801 62.300 0.177 0.000 0.981 67 V CB 0.594 32.539 31.823 0.203 0.000 0.990 67 V HN 0.393 nan 8.190 nan 0.000 0.474 68 Y N 4.270 124.577 120.300 0.012 0.000 2.717 68 Y HA 0.149 4.700 4.550 0.002 0.000 0.330 68 Y C 1.214 177.136 175.900 0.038 0.000 1.217 68 Y CA 0.783 58.786 58.100 -0.161 0.000 1.506 68 Y CB 0.926 38.962 38.460 -0.707 0.000 1.268 68 Y HN 0.718 nan 8.280 nan 0.000 0.561 69 S N 2.732 118.012 115.700 -0.700 0.000 3.053 69 S HA 0.601 5.072 4.470 0.002 0.000 0.255 69 S C 0.133 174.396 174.600 -0.563 0.000 0.976 69 S CA -0.036 57.913 58.200 -0.419 0.000 1.159 69 S CB -0.174 62.934 63.200 -0.153 0.000 1.110 69 S HN 1.559 nan 8.310 nan 0.000 0.633 70 G N -0.534 107.547 108.800 -1.198 0.000 2.357 70 G HA2 0.488 4.449 3.960 0.002 0.000 0.643 70 G HA3 0.488 4.449 3.960 0.002 0.000 0.643 70 G C 0.150 174.883 174.900 -0.278 0.000 1.358 70 G CA -0.066 44.710 45.100 -0.540 0.000 0.986 70 G HN 1.904 nan 8.290 nan 0.000 0.620 71 G N -0.906 107.915 108.800 0.036 0.000 2.632 71 G HA2 0.256 4.217 3.960 0.002 0.000 0.224 71 G HA3 0.256 4.217 3.960 0.002 0.000 0.224 71 G C 0.661 175.709 174.900 0.247 0.000 1.341 71 G CA 0.792 45.957 45.100 0.109 0.000 0.880 71 G HN 2.312 nan 8.290 nan 0.000 0.566 72 S N 1.757 117.561 115.700 0.173 0.000 2.515 72 S HA 0.420 4.891 4.470 0.002 0.000 0.285 72 S C -0.007 174.701 174.600 0.181 0.000 1.265 72 S CA 0.123 58.416 58.200 0.156 0.000 1.079 72 S CB 0.802 64.057 63.200 0.091 0.000 0.877 72 S HN 0.643 nan 8.310 nan 0.000 0.493 73 P HA 0.221 nan 4.420 nan 0.000 0.249 73 P C 0.910 178.098 177.300 -0.187 0.000 1.229 73 P CA 0.582 63.501 63.100 -0.301 0.000 0.788 73 P CB -0.511 30.808 31.700 -0.634 0.000 1.072 74 G N 0.766 109.546 108.800 -0.033 0.000 2.645 74 G HA2 -0.148 3.814 3.960 0.002 0.000 0.239 74 G HA3 -0.148 3.814 3.960 0.002 0.000 0.239 74 G C 0.739 175.667 174.900 0.048 0.000 1.331 74 G CA -0.091 45.014 45.100 0.007 0.000 0.890 74 G HN 0.346 nan 8.290 nan 0.000 0.572 75 A N -0.835 122.034 122.820 0.082 0.000 2.252 75 A HA 0.468 4.789 4.320 0.002 0.000 0.213 75 A C 0.602 178.254 177.584 0.115 0.000 1.188 75 A CA 1.406 53.543 52.037 0.167 0.000 0.863 75 A CB 0.136 19.234 19.000 0.163 0.000 0.893 75 A HN 0.623 nan 8.150 nan 0.000 0.495 76 D N 0.660 121.076 120.400 0.028 0.000 2.181 76 D HA 0.575 5.216 4.640 0.002 0.000 0.248 76 D C -0.139 176.038 176.300 -0.205 0.000 1.020 76 D CA -0.086 53.887 54.000 -0.045 0.000 0.891 76 D CB 1.088 41.896 40.800 0.014 0.000 1.187 76 D HN 0.068 nan 8.370 nan 0.000 0.443 77 R N 0.430 120.763 120.500 -0.278 0.000 2.740 77 R HA 0.559 4.900 4.340 0.002 0.000 0.273 77 R C -1.107 174.958 176.300 -0.392 0.000 0.998 77 R CA -0.961 54.914 56.100 -0.376 0.000 0.900 77 R CB 1.689 31.719 30.300 -0.451 0.000 1.223 77 R HN 0.184 nan 8.270 nan 0.000 0.466 78 V N 1.912 121.651 119.914 -0.291 0.000 2.483 78 V HA 0.416 4.538 4.120 0.002 0.000 0.295 78 V C -0.202 175.769 176.094 -0.204 0.000 1.035 78 V CA -0.779 61.376 62.300 -0.242 0.000 0.896 78 V CB 2.084 33.860 31.823 -0.080 0.000 0.986 78 V HN 0.417 nan 8.190 nan 0.000 0.447 79 V N 6.248 125.955 119.914 -0.345 0.000 2.384 79 V HA 0.576 4.697 4.120 0.002 0.000 0.287 79 V C -0.420 175.517 176.094 -0.261 0.000 1.020 79 V CA -0.470 61.566 62.300 -0.442 0.000 0.850 79 V CB 0.971 32.341 31.823 -0.756 0.000 0.987 79 V HN 0.769 nan 8.190 nan 0.000 0.436 80 F N 3.191 123.079 119.950 -0.104 0.000 2.631 80 F HA 0.883 5.411 4.527 0.001 0.000 0.328 80 F C -0.159 175.717 175.800 0.127 0.000 1.067 80 F CA -1.098 56.880 58.000 -0.036 0.000 0.969 80 F CB 1.296 40.278 39.000 -0.029 0.000 1.332 80 F HN 0.474 nan 8.300 nan 0.000 0.490 81 N N -0.477 118.430 118.700 0.345 0.000 2.813 81 N HA 0.256 4.997 4.740 0.002 0.000 0.320 81 N C 0.407 176.170 175.510 0.422 0.000 1.315 81 N CA -0.521 52.698 53.050 0.281 0.000 0.871 81 N CB 0.327 38.900 38.487 0.143 0.000 1.241 81 N HN 0.728 nan 8.380 nan 0.000 0.602 82 E N -0.524 119.877 120.200 0.334 0.000 2.160 82 E HA -0.102 4.249 4.350 0.002 0.000 0.195 82 E C 0.296 177.117 176.600 0.369 0.000 0.991 82 E CA 1.482 58.119 56.400 0.395 0.000 0.810 82 E CB -0.486 29.378 29.700 0.274 0.000 0.742 82 E HN 0.706 nan 8.360 nan 0.000 0.466 83 N N 0.096 118.912 118.700 0.194 0.000 2.314 83 N HA 0.006 4.747 4.740 0.002 0.000 0.200 83 N C -0.246 175.178 175.510 -0.143 0.000 1.135 83 N CA 0.268 53.357 53.050 0.065 0.000 0.835 83 N CB 0.197 38.707 38.487 0.037 0.000 0.989 83 N HN 0.039 nan 8.380 nan 0.000 0.478 84 N N 1.480 120.033 118.700 -0.245 0.000 2.754 84 N HA -0.207 4.534 4.740 0.002 0.000 0.248 84 N C -1.312 174.041 175.510 -0.262 0.000 1.093 84 N CA 0.701 53.381 53.050 -0.616 0.000 0.699 84 N CB -1.155 36.532 38.487 -1.334 0.000 1.016 84 N HN 0.436 nan 8.380 nan 0.000 0.552 85 Q N 0.210 119.970 119.800 -0.066 0.000 2.271 85 Q HA 0.401 4.743 4.340 0.002 0.000 0.258 85 Q C -0.129 175.871 176.000 0.000 0.000 0.936 85 Q CA -1.029 54.753 55.803 -0.034 0.000 0.909 85 Q CB 1.617 30.358 28.738 0.005 0.000 1.253 85 Q HN 0.328 nan 8.270 nan 0.000 0.440 86 L N 2.104 123.303 121.223 -0.040 0.000 2.418 86 L HA 0.153 4.494 4.340 0.002 0.000 0.274 86 L C 0.446 177.235 176.870 -0.135 0.000 1.135 86 L CA 0.742 55.538 54.840 -0.073 0.000 0.870 86 L CB 0.629 42.636 42.059 -0.086 0.000 1.154 86 L HN 0.844 nan 8.230 nan 0.000 0.462 87 A N 3.743 126.387 122.820 -0.293 0.000 1.956 87 A HA 0.651 4.972 4.320 0.002 0.000 0.212 87 A C 0.962 178.148 177.584 -0.664 0.000 1.188 87 A CA 0.862 52.535 52.037 -0.607 0.000 0.675 87 A CB -0.456 17.843 19.000 -1.169 0.000 0.845 87 A HN 1.076 nan 8.150 nan 0.000 0.455 88 G N -2.617 105.840 108.800 -0.572 0.000 2.320 88 G HA2 0.432 4.393 3.960 0.002 0.000 0.297 88 G HA3 0.432 4.393 3.960 0.002 0.000 0.297 88 G C -1.775 172.850 174.900 -0.459 0.000 1.344 88 G CA -0.031 44.836 45.100 -0.388 0.000 0.851 88 G HN 0.590 nan 8.290 nan 0.000 0.567 89 V N 1.163 120.823 119.914 -0.424 0.000 2.444 89 V HA 0.719 4.840 4.120 0.002 0.000 0.294 89 V C 0.389 176.280 176.094 -0.338 0.000 1.022 89 V CA -0.537 61.488 62.300 -0.459 0.000 0.850 89 V CB 0.946 32.391 31.823 -0.629 0.000 0.992 89 V HN 0.956 nan 8.190 nan 0.000 0.426 90 I N 1.375 121.719 120.570 -0.376 0.000 3.002 90 I HA 0.962 5.133 4.170 0.002 0.000 0.310 90 I C -0.497 175.548 176.117 -0.120 0.000 1.087 90 I CA -0.502 60.617 61.300 -0.302 0.000 1.017 90 I CB 2.673 40.369 38.000 -0.507 0.000 1.226 90 I HN 0.565 nan 8.210 nan 0.000 0.443 91 T N -0.327 114.295 114.554 0.113 0.000 2.894 91 T HA 0.392 4.743 4.350 0.002 0.000 0.309 91 T C 0.093 174.959 174.700 0.277 0.000 1.208 91 T CA -0.369 61.849 62.100 0.197 0.000 1.016 91 T CB 1.299 70.244 68.868 0.128 0.000 1.192 91 T HN 0.729 nan 8.240 nan 0.000 0.491 92 H N 1.558 120.743 119.070 0.191 0.000 2.512 92 H HA 0.172 4.729 4.556 0.002 0.000 0.279 92 H C 0.775 176.118 175.328 0.024 0.000 0.999 92 H CA 0.664 56.697 56.048 -0.025 0.000 1.283 92 H CB 0.058 29.750 29.762 -0.117 0.000 1.421 92 H HN 0.489 nan 8.280 nan 0.000 0.554 93 T N 0.424 115.082 114.554 0.174 0.000 2.829 93 T HA 0.250 4.601 4.350 0.002 0.000 0.293 93 T C 1.157 175.918 174.700 0.101 0.000 0.970 93 T CA 0.878 63.046 62.100 0.114 0.000 1.168 93 T CB 0.357 69.282 68.868 0.096 0.000 0.911 93 T HN 0.617 nan 8.240 nan 0.000 0.535 94 G N 2.005 110.851 108.800 0.077 0.000 2.143 94 G HA2 0.011 3.972 3.960 0.002 0.000 0.249 94 G HA3 0.011 3.972 3.960 0.002 0.000 0.249 94 G C 0.082 175.030 174.900 0.079 0.000 0.981 94 G CA -0.133 45.009 45.100 0.069 0.000 0.665 94 G HN 1.175 nan 8.290 nan 0.000 0.528 95 A N -0.269 122.603 122.820 0.087 0.000 2.386 95 A HA 0.873 5.195 4.320 0.002 0.000 0.311 95 A C 0.393 178.007 177.584 0.051 0.000 1.068 95 A CA 0.435 52.526 52.037 0.089 0.000 0.743 95 A CB 1.312 20.393 19.000 0.136 0.000 1.258 95 A HN 1.043 nan 8.150 nan 0.000 0.429 96 S N 0.956 116.678 115.700 0.037 0.000 2.562 96 S HA 0.457 4.928 4.470 0.002 0.000 0.281 96 S C 1.435 176.028 174.600 -0.012 0.000 1.333 96 S CA 0.562 58.768 58.200 0.010 0.000 1.052 96 S CB 0.627 63.832 63.200 0.009 0.000 0.884 96 S HN 2.210 nan 8.310 nan 0.000 0.506 97 G N 3.414 112.192 108.800 -0.037 0.000 2.690 97 G HA2 -0.342 3.619 3.960 0.002 0.000 0.334 97 G HA3 -0.342 3.619 3.960 0.002 0.000 0.334 97 G C 0.366 175.185 174.900 -0.135 0.000 1.250 97 G CA 0.594 45.652 45.100 -0.070 0.000 0.994 97 G HN 0.682 nan 8.290 nan 0.000 0.549 98 N N 2.358 120.980 118.700 -0.130 0.000 2.273 98 N HA 0.139 4.880 4.740 0.002 0.000 0.231 98 N C 0.314 175.778 175.510 -0.077 0.000 1.134 98 N CA -0.108 52.809 53.050 -0.223 0.000 0.856 98 N CB -0.088 38.307 38.487 -0.153 0.000 1.068 98 N HN 0.412 nan 8.380 nan 0.000 0.510 99 N N 0.162 118.854 118.700 -0.014 0.000 2.347 99 N HA 0.251 4.993 4.740 0.002 0.000 0.253 99 N C -0.381 175.130 175.510 0.003 0.000 1.274 99 N CA 0.333 53.413 53.050 0.051 0.000 0.941 99 N CB 0.574 39.111 38.487 0.084 0.000 1.200 99 N HN -0.082 nan 8.380 nan 0.000 0.514 100 F N -0.774 119.334 119.950 0.264 0.000 2.593 100 F HA 0.533 5.062 4.527 0.003 0.000 0.320 100 F C 0.215 176.235 175.800 0.367 0.000 1.060 100 F CA -0.857 57.297 58.000 0.258 0.000 0.940 100 F CB 1.510 40.687 39.000 0.294 0.000 1.268 100 F HN 0.115 nan 8.300 nan 0.000 0.475 101 V N -1.816 118.412 119.914 0.524 0.000 3.078 101 V HA 0.591 4.712 4.120 0.002 0.000 0.311 101 V C -0.752 175.429 176.094 0.145 0.000 1.138 101 V CA -1.132 61.408 62.300 0.400 0.000 1.007 101 V CB 1.736 33.700 31.823 0.234 0.000 1.045 101 V HN 0.747 nan 8.190 nan 0.000 0.432 102 E N 0.692 120.855 120.200 -0.063 0.000 2.366 102 E HA 0.338 4.690 4.350 0.002 0.000 0.266 102 E C -0.747 175.825 176.600 -0.047 0.000 1.051 102 E CA -0.422 55.837 56.400 -0.235 0.000 0.884 102 E CB 1.361 30.869 29.700 -0.320 0.000 1.006 102 E HN 0.836 nan 8.360 nan 0.000 0.417 103 c N 2.777 121.361 118.600 -0.026 0.000 2.527 103 c HA 0.191 4.762 4.570 0.002 0.000 0.396 103 c C 1.204 175.353 174.090 0.099 0.000 1.289 103 c CA -0.607 55.764 56.329 0.070 0.000 2.047 103 c CB -0.386 42.196 42.510 0.119 0.000 2.568 103 c HN 0.724 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.602 114.554 0.080 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.128 62.100 0.047 0.000 1.349 104 T CB 0.000 68.885 68.868 0.027 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658