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 3bed_1_B DATA FIRST_RESID 3 DATA SEQUENCE PKLILXSHGR XAEETLASTQ XIVGELADAA IVSXTAEDGL SGTQAKLAAI DATA SEQUENCE LKEAGNVPTL VLADLXGGTP CNVAXXAXGT YPQLRVVAGL NLAXAIEAAV DATA SEQUENCE SPVENVDELA AYLTQIGQSA VTTIDLP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.299 177.300 -0.002 0.000 1.155 3 P CA 0.000 63.101 63.100 0.002 0.000 0.800 3 P CB 0.000 31.705 31.700 0.008 0.000 0.726 4 K N 0.825 121.219 120.400 -0.010 0.000 2.295 4 K HA 0.480 4.800 4.320 0.000 0.000 0.270 4 K C -0.487 176.102 176.600 -0.017 0.000 1.011 4 K CA -0.521 55.756 56.287 -0.016 0.000 0.953 4 K CB 0.698 33.181 32.500 -0.028 0.000 0.956 4 K HN 0.290 nan 8.250 nan 0.000 0.477 5 L N 3.929 125.143 121.223 -0.015 0.000 2.334 5 L HA 0.513 4.853 4.340 0.000 0.000 0.276 5 L C -1.056 175.802 176.870 -0.020 0.000 1.014 5 L CA -0.321 54.512 54.840 -0.012 0.000 0.815 5 L CB 1.270 43.328 42.059 -0.002 0.000 1.268 5 L HN 0.495 nan 8.230 nan 0.000 0.428 6 I N 5.265 125.822 120.570 -0.023 0.000 2.533 6 I HA 0.393 4.563 4.170 0.000 0.000 0.290 6 I C -0.651 175.454 176.117 -0.019 0.000 1.056 6 I CA -0.494 60.790 61.300 -0.027 0.000 1.057 6 I CB 1.785 39.761 38.000 -0.041 0.000 1.240 6 I HN 0.472 nan 8.210 nan 0.000 0.423 10 H N 1.236 120.304 119.070 -0.004 0.000 2.928 10 H HA 0.520 5.076 4.556 -0.000 0.000 0.338 10 H C 1.556 176.882 175.328 -0.003 0.000 1.047 10 H CA 2.104 58.150 56.048 -0.003 0.000 1.435 10 H CB -0.066 29.695 29.762 -0.003 0.000 1.428 10 H HN 1.463 nan 8.280 nan 0.000 0.590 11 G N 2.439 111.298 108.800 0.098 0.000 2.564 11 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 11 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 11 G C -0.015 174.908 174.900 0.038 0.000 1.242 11 G CA 0.145 45.281 45.100 0.060 0.000 0.951 11 G HN 0.719 nan 8.290 nan 0.000 0.564 15 E N 0.413 120.616 120.200 0.005 0.000 2.085 15 E HA -0.248 4.102 4.350 0.000 0.000 0.194 15 E C 1.432 178.033 176.600 0.003 0.000 0.994 15 E CA 1.624 58.025 56.400 0.002 0.000 0.801 15 E CB -0.042 29.659 29.700 0.002 0.000 0.743 15 E HN 0.558 nan 8.360 nan 0.000 0.453 16 E N -0.162 120.041 120.200 0.005 0.000 2.158 16 E HA -0.076 4.274 4.350 0.000 0.000 0.191 16 E C 2.141 178.742 176.600 0.003 0.000 0.982 16 E CA 1.039 57.441 56.400 0.004 0.000 0.823 16 E CB -0.246 29.457 29.700 0.004 0.000 0.766 16 E HN 0.280 nan 8.360 nan 0.000 0.468 17 T N 2.189 116.745 114.554 0.004 0.000 2.746 17 T HA -0.155 4.195 4.350 0.000 0.000 0.267 17 T C 1.927 176.628 174.700 0.002 0.000 1.039 17 T CA 0.999 63.100 62.100 0.003 0.000 1.142 17 T CB -0.255 68.615 68.868 0.003 0.000 0.866 17 T HN 0.053 nan 8.240 nan 0.000 0.444 18 L N 1.456 122.680 121.223 0.002 0.000 2.017 18 L HA 0.070 4.410 4.340 0.000 0.000 0.208 18 L C 2.616 179.487 176.870 0.001 0.000 1.073 18 L CA 1.976 56.816 54.840 0.001 0.000 0.745 18 L CB -1.051 41.008 42.059 -0.000 0.000 0.894 18 L HN 0.213 nan 8.230 nan 0.000 0.432 19 A N -1.368 121.453 122.820 0.001 0.000 1.902 19 A HA -0.197 4.123 4.320 0.000 0.000 0.217 19 A C 2.380 179.965 177.584 0.001 0.000 1.181 19 A CA 2.037 54.075 52.037 0.001 0.000 0.623 19 A CB -1.021 17.980 19.000 0.001 0.000 0.818 19 A HN 0.545 nan 8.150 nan 0.000 0.443 20 S N -0.382 115.319 115.700 0.001 0.000 2.382 20 S HA -0.134 4.336 4.470 0.000 0.000 0.228 20 S C 2.015 176.616 174.600 0.002 0.000 1.027 20 S CA 1.779 59.980 58.200 0.001 0.000 0.991 20 S CB -0.565 62.636 63.200 0.001 0.000 0.823 20 S HN 0.716 nan 8.310 nan 0.000 0.469 21 T N 2.486 117.042 114.554 0.002 0.000 2.788 21 T HA -0.068 4.282 4.350 0.000 0.000 0.268 21 T C 1.045 175.748 174.700 0.004 0.000 1.044 21 T CA 0.990 63.092 62.100 0.003 0.000 1.139 21 T CB -0.158 68.712 68.868 0.004 0.000 0.867 21 T HN 0.503 nan 8.240 nan 0.000 0.454 25 V N -1.199 118.719 119.914 0.007 0.000 3.477 25 V HA 0.762 4.882 4.120 0.000 0.000 0.297 25 V C 1.043 177.140 176.094 0.006 0.000 1.433 25 V CA 0.591 62.895 62.300 0.008 0.000 1.052 25 V CB -0.174 31.656 31.823 0.011 0.000 0.895 25 V HN 0.656 nan 8.190 nan 0.000 0.438 26 G N 1.580 110.383 108.800 0.005 0.000 2.547 26 G HA2 -0.353 3.607 3.960 0.000 0.000 0.271 26 G HA3 -0.353 3.607 3.960 0.000 0.000 0.271 26 G C 0.363 175.265 174.900 0.003 0.000 1.209 26 G CA 0.723 45.825 45.100 0.004 0.000 0.959 26 G HN 0.466 nan 8.290 nan 0.000 0.563 27 E N 0.307 120.508 120.200 0.003 0.000 2.409 27 E HA 0.165 4.515 4.350 0.000 0.000 0.198 27 E C 2.611 179.213 176.600 0.003 0.000 1.024 27 E CA 0.652 57.053 56.400 0.002 0.000 0.861 27 E CB -0.191 29.509 29.700 0.001 0.000 0.788 27 E HN 0.466 nan 8.360 nan 0.000 0.521 28 L N -0.137 121.088 121.223 0.004 0.000 2.187 28 L HA -0.085 4.255 4.340 0.000 0.000 0.213 28 L C 0.794 177.668 176.870 0.006 0.000 1.100 28 L CA 0.553 55.396 54.840 0.005 0.000 0.765 28 L CB -0.212 41.851 42.059 0.007 0.000 0.904 28 L HN 0.021 nan 8.230 nan 0.000 0.437 29 A N -0.147 122.677 122.820 0.006 0.000 2.437 29 A HA 0.234 4.554 4.320 0.000 0.000 0.303 29 A C -0.780 176.805 177.584 0.002 0.000 1.324 29 A CA -0.086 51.954 52.037 0.005 0.000 0.983 29 A CB -0.085 18.919 19.000 0.005 0.000 1.142 29 A HN 0.084 nan 8.150 nan 0.000 0.541 30 D N 1.617 122.018 120.400 0.002 0.000 2.421 30 D HA 0.609 5.249 4.640 0.000 0.000 0.254 30 D C -0.599 175.699 176.300 -0.003 0.000 1.238 30 D CA 0.304 54.303 54.000 -0.001 0.000 0.919 30 D CB 1.476 42.275 40.800 -0.002 0.000 1.152 30 D HN 0.656 nan 8.370 nan 0.000 0.552 31 A N 1.603 124.420 122.820 -0.004 0.000 2.401 31 A HA 0.854 5.174 4.320 0.000 0.000 0.310 31 A C -0.193 177.384 177.584 -0.011 0.000 1.075 31 A CA -0.601 51.431 52.037 -0.008 0.000 0.746 31 A CB 1.479 20.475 19.000 -0.006 0.000 1.277 31 A HN 0.532 nan 8.150 nan 0.000 0.425 32 A N 1.410 124.220 122.820 -0.017 0.000 2.366 32 A HA 0.607 4.927 4.320 0.000 0.000 0.249 32 A C -0.185 177.388 177.584 -0.019 0.000 1.084 32 A CA 0.050 52.075 52.037 -0.020 0.000 0.794 32 A CB 0.007 18.990 19.000 -0.028 0.000 1.034 32 A HN 0.683 nan 8.150 nan 0.000 0.491 33 I N 1.587 122.146 120.570 -0.018 0.000 2.498 33 I HA 0.339 4.509 4.170 0.000 0.000 0.290 33 I C -0.701 175.404 176.117 -0.020 0.000 1.032 33 I CA -0.467 60.823 61.300 -0.016 0.000 1.073 33 I CB 1.443 39.437 38.000 -0.010 0.000 1.251 33 I HN 0.257 nan 8.210 nan 0.000 0.426 34 V N 5.561 125.462 119.914 -0.023 0.000 2.350 34 V HA 0.486 4.606 4.120 0.000 0.000 0.285 34 V C 0.307 176.386 176.094 -0.026 0.000 1.014 34 V CA -0.233 62.051 62.300 -0.027 0.000 0.831 34 V CB 1.520 33.322 31.823 -0.035 0.000 1.000 34 V HN 0.854 nan 8.190 nan 0.000 0.433 38 A N 0.144 122.976 122.820 0.020 0.000 2.067 38 A HA 0.049 4.369 4.320 0.000 0.000 0.219 38 A C 2.013 179.604 177.584 0.012 0.000 1.158 38 A CA 1.760 53.810 52.037 0.021 0.000 0.661 38 A CB -0.838 18.176 19.000 0.024 0.000 0.801 38 A HN 0.879 nan 8.150 nan 0.000 0.452 39 E N 0.498 120.702 120.200 0.008 0.000 2.152 39 E HA -0.190 4.160 4.350 0.000 0.000 0.192 39 E C 0.893 177.494 176.600 0.001 0.000 0.983 39 E CA 1.198 57.600 56.400 0.004 0.000 0.818 39 E CB -0.216 29.486 29.700 0.003 0.000 0.758 39 E HN 0.541 nan 8.360 nan 0.000 0.467 40 D N 0.249 120.647 120.400 -0.003 0.000 2.092 40 D HA -0.077 4.563 4.640 0.000 0.000 0.193 40 D C 1.329 177.624 176.300 -0.009 0.000 0.994 40 D CA 1.488 55.483 54.000 -0.008 0.000 0.828 40 D CB -0.671 40.119 40.800 -0.016 0.000 0.963 40 D HN 0.366 nan 8.370 nan 0.000 0.450 41 G N 0.319 109.113 108.800 -0.009 0.000 2.682 41 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 41 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 41 G C 0.672 175.562 174.900 -0.018 0.000 1.333 41 G CA 0.143 45.237 45.100 -0.009 0.000 0.904 41 G HN 0.341 nan 8.290 nan 0.000 0.569 42 L N 1.087 122.302 121.223 -0.013 0.000 2.017 42 L HA 0.012 4.352 4.340 0.000 0.000 0.208 42 L C 3.262 180.125 176.870 -0.012 0.000 1.073 42 L CA 3.534 58.365 54.840 -0.015 0.000 0.745 42 L CB -1.050 41.005 42.059 -0.007 0.000 0.894 42 L HN 1.386 nan 8.230 nan 0.000 0.432 43 S N -1.060 114.636 115.700 -0.006 0.000 2.368 43 S HA -0.062 4.408 4.470 0.000 0.000 0.224 43 S C 2.127 176.724 174.600 -0.005 0.000 1.029 43 S CA 0.812 59.010 58.200 -0.003 0.000 0.988 43 S CB -1.397 61.803 63.200 -0.001 0.000 0.838 43 S HN 0.486 nan 8.310 nan 0.000 0.462 44 G N 1.194 109.989 108.800 -0.008 0.000 2.418 44 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 44 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 44 G C 1.512 176.403 174.900 -0.014 0.000 1.158 44 G CA 1.404 46.498 45.100 -0.009 0.000 0.771 44 G HN 0.568 nan 8.290 nan 0.000 0.545 45 T N 0.968 115.508 114.554 -0.023 0.000 2.708 45 T HA -0.146 4.204 4.350 0.000 0.000 0.266 45 T C 2.424 177.110 174.700 -0.022 0.000 1.037 45 T CA 1.566 63.646 62.100 -0.032 0.000 1.146 45 T CB -0.280 68.558 68.868 -0.050 0.000 0.865 45 T HN 0.356 nan 8.240 nan 0.000 0.435 46 Q N 0.594 120.385 119.800 -0.014 0.000 2.096 46 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 46 Q C 2.728 178.730 176.000 0.003 0.000 0.982 46 Q CA 1.540 57.342 55.803 -0.002 0.000 0.850 46 Q CB -0.355 28.386 28.738 0.005 0.000 0.901 46 Q HN 0.583 nan 8.270 nan 0.000 0.422 47 A N 1.163 123.983 122.820 0.001 0.000 1.930 47 A HA -0.188 4.132 4.320 0.000 0.000 0.217 47 A C 1.911 179.494 177.584 -0.001 0.000 1.175 47 A CA 1.353 53.392 52.037 0.004 0.000 0.627 47 A CB -0.230 18.771 19.000 0.002 0.000 0.815 47 A HN 0.170 nan 8.150 nan 0.000 0.443 48 K N -0.954 119.441 120.400 -0.009 0.000 2.026 48 K HA -0.095 4.225 4.320 0.000 0.000 0.208 48 K C 1.926 178.514 176.600 -0.020 0.000 1.048 48 K CA 1.407 57.685 56.287 -0.014 0.000 0.929 48 K CB -0.325 32.164 32.500 -0.019 0.000 0.713 48 K HN 0.389 nan 8.250 nan 0.000 0.439 49 L N 0.940 122.150 121.223 -0.023 0.000 2.056 49 L HA -0.066 4.274 4.340 0.000 0.000 0.207 49 L C 2.128 178.977 176.870 -0.035 0.000 1.078 49 L CA 1.686 56.505 54.840 -0.036 0.000 0.749 49 L CB -0.611 41.428 42.059 -0.033 0.000 0.901 49 L HN 0.110 nan 8.230 nan 0.000 0.433 50 A N -0.421 122.398 122.820 -0.001 0.000 1.933 50 A HA -0.095 4.225 4.320 0.000 0.000 0.218 50 A C 2.451 180.045 177.584 0.017 0.000 1.175 50 A CA 1.663 53.719 52.037 0.031 0.000 0.628 50 A CB -1.104 17.929 19.000 0.055 0.000 0.814 50 A HN 0.569 nan 8.150 nan 0.000 0.444 51 A N -0.119 122.702 122.820 0.002 0.000 1.933 51 A HA -0.075 4.245 4.320 0.000 0.000 0.218 51 A C 2.100 179.674 177.584 -0.017 0.000 1.175 51 A CA 1.544 53.580 52.037 -0.001 0.000 0.628 51 A CB -0.536 18.461 19.000 -0.004 0.000 0.814 51 A HN 0.516 nan 8.150 nan 0.000 0.444 52 I N -0.572 119.974 120.570 -0.039 0.000 2.233 52 I HA -0.193 3.977 4.170 0.000 0.000 0.243 52 I C 2.282 178.340 176.117 -0.099 0.000 1.093 52 I CA 0.946 62.210 61.300 -0.060 0.000 1.380 52 I CB -0.270 37.691 38.000 -0.066 0.000 1.067 52 I HN 0.258 nan 8.210 nan 0.000 0.413 53 L N 0.610 121.736 121.223 -0.161 0.000 2.156 53 L HA -0.178 4.162 4.340 0.000 0.000 0.208 53 L C 2.579 179.351 176.870 -0.163 0.000 1.095 53 L CA 1.196 55.826 54.840 -0.350 0.000 0.770 53 L CB -0.507 41.124 42.059 -0.713 0.000 0.914 53 L HN 0.250 nan 8.230 nan 0.000 0.439 54 K N 0.280 120.687 120.400 0.011 0.000 2.062 54 K HA -0.177 4.143 4.320 0.000 0.000 0.205 54 K C 2.042 178.672 176.600 0.050 0.000 1.051 54 K CA 1.054 57.403 56.287 0.104 0.000 0.941 54 K CB 0.089 32.644 32.500 0.092 0.000 0.719 54 K HN 0.160 nan 8.250 nan 0.000 0.440 55 E N -0.164 120.043 120.200 0.011 0.000 2.204 55 E HA -0.124 4.226 4.350 0.000 0.000 0.194 55 E C 1.583 178.184 176.600 0.002 0.000 0.989 55 E CA 0.914 57.318 56.400 0.006 0.000 0.824 55 E CB 0.144 29.841 29.700 -0.005 0.000 0.756 55 E HN 0.448 nan 8.360 nan 0.000 0.477 56 A N 0.516 123.327 122.820 -0.015 0.000 1.984 56 A HA 0.249 4.569 4.320 0.000 0.000 0.214 56 A C 1.327 178.922 177.584 0.018 0.000 1.173 56 A CA 1.318 53.346 52.037 -0.015 0.000 0.673 56 A CB -0.365 18.603 19.000 -0.052 0.000 0.830 56 A HN 0.355 nan 8.150 nan 0.000 0.453 57 G N -0.104 108.732 108.800 0.059 0.000 2.598 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 57 G C -0.035 174.962 174.900 0.161 0.000 1.302 57 G CA 0.080 45.261 45.100 0.135 0.000 0.903 57 G HN 0.846 nan 8.290 nan 0.000 0.575 58 N N 0.589 119.379 118.700 0.151 0.000 3.103 58 N HA 0.359 5.099 4.740 0.000 0.000 0.305 58 N C 0.270 175.832 175.510 0.086 0.000 1.232 58 N CA 0.605 53.744 53.050 0.149 0.000 1.190 58 N CB -0.556 37.987 38.487 0.094 0.000 1.461 58 N HN 1.442 nan 8.380 nan 0.000 0.538 59 V N -0.193 119.761 119.914 0.067 0.000 2.680 59 V HA 0.748 4.868 4.120 0.000 0.000 0.309 59 V C -2.587 173.520 176.094 0.021 0.000 1.052 59 V CA -2.726 59.593 62.300 0.032 0.000 0.908 59 V CB 1.768 33.599 31.823 0.013 0.000 1.001 59 V HN 0.099 nan 8.190 nan 0.000 0.431 60 P HA 0.291 nan 4.420 nan 0.000 0.261 60 P C -0.393 176.906 177.300 -0.002 0.000 1.183 60 P CA 0.795 63.903 63.100 0.013 0.000 0.761 60 P CB 0.303 32.010 31.700 0.012 0.000 0.785 61 T N 3.558 118.107 114.554 -0.008 0.000 2.993 61 T HA 0.513 4.863 4.350 0.000 0.000 0.312 61 T C -1.269 173.420 174.700 -0.018 0.000 1.115 61 T CA -0.404 61.679 62.100 -0.028 0.000 1.027 61 T CB 1.038 69.864 68.868 -0.071 0.000 1.116 61 T HN 0.112 nan 8.240 nan 0.000 0.464 62 L N 3.606 124.820 121.223 -0.015 0.000 2.376 62 L HA 0.745 5.085 4.340 0.000 0.000 0.275 62 L C -1.125 175.736 176.870 -0.014 0.000 0.987 62 L CA -0.612 54.225 54.840 -0.006 0.000 0.828 62 L CB 1.555 43.619 42.059 0.008 0.000 1.249 62 L HN 0.490 nan 8.230 nan 0.000 0.409 63 V N 6.430 126.335 119.914 -0.015 0.000 2.432 63 V HA 0.356 4.476 4.120 0.000 0.000 0.275 63 V C 0.121 176.211 176.094 -0.007 0.000 1.043 63 V CA -0.445 61.845 62.300 -0.017 0.000 0.925 63 V CB 1.347 33.157 31.823 -0.022 0.000 0.985 63 V HN 0.574 nan 8.190 nan 0.000 0.466 64 L N 5.463 126.682 121.223 -0.007 0.000 2.259 64 L HA 0.662 5.002 4.340 0.000 0.000 0.288 64 L C 0.479 177.348 176.870 -0.002 0.000 1.051 64 L CA -0.148 54.690 54.840 -0.003 0.000 0.824 64 L CB 1.035 43.092 42.059 -0.003 0.000 1.206 64 L HN 0.718 nan 8.230 nan 0.000 0.429 65 A N 1.845 124.666 122.820 0.001 0.000 2.295 65 A HA 0.403 4.723 4.320 0.000 0.000 0.318 65 A C 0.729 178.326 177.584 0.020 0.000 1.134 65 A CA -0.626 51.415 52.037 0.007 0.000 0.827 65 A CB 0.792 19.795 19.000 0.005 0.000 1.136 65 A HN 0.800 nan 8.150 nan 0.000 0.493 66 D N 0.636 121.060 120.400 0.040 0.000 2.117 66 D HA -0.002 4.638 4.640 0.000 0.000 0.197 66 D C 0.511 176.844 176.300 0.056 0.000 0.987 66 D CA 1.561 55.596 54.000 0.057 0.000 0.829 66 D CB -0.179 40.682 40.800 0.102 0.000 0.961 66 D HN 0.380 nan 8.370 nan 0.000 0.460 70 G N -0.023 108.836 108.800 0.098 0.000 2.539 70 G HA2 0.378 4.338 3.960 0.000 0.000 0.258 70 G HA3 0.378 4.338 3.960 0.000 0.000 0.258 70 G C 1.128 176.049 174.900 0.036 0.000 1.202 70 G CA 0.853 46.053 45.100 0.167 0.000 0.851 70 G HN 0.245 nan 8.290 nan 0.000 0.556 71 T N 1.363 115.907 114.554 -0.016 0.000 2.720 71 T HA -0.090 4.260 4.350 0.000 0.000 0.268 71 T C 0.150 174.784 174.700 -0.111 0.000 1.037 71 T CA 1.939 63.999 62.100 -0.066 0.000 1.144 71 T CB -0.768 68.064 68.868 -0.061 0.000 0.864 71 T HN 0.328 nan 8.240 nan 0.000 0.444 72 P HA -0.030 nan 4.420 nan 0.000 0.215 72 P C 1.944 179.200 177.300 -0.072 0.000 1.157 72 P CA 0.823 63.832 63.100 -0.153 0.000 0.868 72 P CB -0.419 31.155 31.700 -0.211 0.000 0.788 73 C N -0.733 118.541 119.300 -0.043 0.000 2.425 73 C HA -0.087 4.373 4.460 0.000 0.000 0.277 73 C C 2.474 177.460 174.990 -0.007 0.000 1.280 73 C CA 1.105 60.117 59.018 -0.010 0.000 1.744 73 C CB -2.088 25.661 27.740 0.014 0.000 1.989 73 C HN 0.171 nan 8.230 nan 0.000 0.491 74 N N 0.722 119.418 118.700 -0.008 0.000 2.120 74 N HA -0.097 4.643 4.740 0.000 0.000 0.188 74 N C 1.739 177.247 175.510 -0.003 0.000 1.024 74 N CA 1.561 54.610 53.050 -0.001 0.000 0.852 74 N CB -0.624 37.863 38.487 0.001 0.000 1.003 74 N HN 0.429 nan 8.380 nan 0.000 0.424 75 V N 1.572 121.478 119.914 -0.014 0.000 2.343 75 V HA -0.103 4.017 4.120 0.000 0.000 0.247 75 V C 1.474 177.568 176.094 -0.000 0.000 1.051 75 V CA 1.154 63.449 62.300 -0.009 0.000 1.036 75 V CB -0.869 30.940 31.823 -0.023 0.000 0.654 75 V HN 0.327 nan 8.190 nan 0.000 0.451 82 T N -0.099 114.434 114.554 -0.035 0.000 3.046 82 T HA 0.258 4.609 4.350 0.000 0.000 0.242 82 T C 0.025 174.517 174.700 -0.348 0.000 1.018 82 T CA 0.563 62.533 62.100 -0.217 0.000 1.131 82 T CB 0.228 68.924 68.868 -0.288 0.000 0.904 82 T HN 0.139 nan 8.240 nan 0.000 0.459 83 Y N 2.359 122.659 120.300 -0.000 0.000 2.417 83 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 83 Y C -1.751 174.150 175.900 0.001 0.000 0.961 83 Y CA -2.730 55.370 58.100 0.000 0.000 1.215 83 Y CB 1.348 39.808 38.460 0.000 0.000 1.120 83 Y HN 0.070 nan 8.280 nan 0.000 0.499 84 P HA -0.084 nan 4.420 nan 0.000 0.233 84 P C 0.134 177.477 177.300 0.071 0.000 1.167 84 P CA 1.092 64.230 63.100 0.063 0.000 0.770 84 P CB 0.502 32.220 31.700 0.030 0.000 0.837 85 Q N -0.653 119.206 119.800 0.097 0.000 2.188 85 Q HA 0.210 4.550 4.340 0.000 0.000 0.212 85 Q C 0.006 176.040 176.000 0.058 0.000 0.846 85 Q CA -0.498 55.345 55.803 0.066 0.000 0.989 85 Q CB 0.349 29.122 28.738 0.058 0.000 1.114 85 Q HN 0.158 nan 8.270 nan 0.000 0.488 86 L N 1.363 122.632 121.223 0.077 0.000 2.312 86 L HA 0.379 4.719 4.340 0.000 0.000 0.281 86 L C -0.749 176.142 176.870 0.035 0.000 1.070 86 L CA -0.036 54.829 54.840 0.041 0.000 0.805 86 L CB 0.590 42.681 42.059 0.053 0.000 1.174 86 L HN -0.102 nan 8.230 nan 0.000 0.434 87 R N 3.625 124.136 120.500 0.018 0.000 2.888 87 R HA 0.807 5.147 4.340 0.000 0.000 0.266 87 R C -1.581 174.725 176.300 0.010 0.000 1.020 87 R CA -0.880 55.231 56.100 0.018 0.000 0.963 87 R CB 2.084 32.396 30.300 0.020 0.000 1.197 87 R HN 0.469 nan 8.270 nan 0.000 0.481 88 V N 1.102 121.023 119.914 0.011 0.000 2.686 88 V HA 0.456 4.576 4.120 0.000 0.000 0.306 88 V C -0.717 175.381 176.094 0.007 0.000 1.065 88 V CA -0.843 61.461 62.300 0.007 0.000 0.894 88 V CB 2.527 34.354 31.823 0.007 0.000 1.004 88 V HN 0.413 nan 8.190 nan 0.000 0.424 89 V N 3.414 123.330 119.914 0.004 0.000 2.531 89 V HA 0.855 4.975 4.120 0.000 0.000 0.301 89 V C 0.344 176.439 176.094 0.001 0.000 1.034 89 V CA -0.386 61.916 62.300 0.002 0.000 0.865 89 V CB 1.802 33.624 31.823 -0.001 0.000 0.995 89 V HN 1.054 nan 8.190 nan 0.000 0.424 90 A N 2.977 125.798 122.820 0.003 0.000 2.256 90 A HA 0.838 5.158 4.320 0.000 0.000 0.318 90 A C 1.078 178.663 177.584 0.002 0.000 1.103 90 A CA 0.111 52.152 52.037 0.006 0.000 0.860 90 A CB 0.902 19.909 19.000 0.011 0.000 1.182 90 A HN 2.198 nan 8.150 nan 0.000 0.501 91 G N -1.088 107.715 108.800 0.006 0.000 2.130 91 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 91 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 91 G C 0.059 174.956 174.900 -0.005 0.000 0.999 91 G CA 0.028 45.128 45.100 -0.000 0.000 0.686 91 G HN 1.777 nan 8.290 nan 0.000 0.515 92 L N 1.638 122.861 121.223 -0.000 0.000 2.747 92 L HA 0.314 4.654 4.340 0.000 0.000 0.286 92 L C 0.363 177.230 176.870 -0.006 0.000 1.216 92 L CA 0.834 55.672 54.840 -0.003 0.000 0.930 92 L CB -0.273 41.789 42.059 0.004 0.000 1.216 92 L HN 0.695 nan 8.230 nan 0.000 0.486 93 N N 3.054 121.746 118.700 -0.013 0.000 2.629 93 N HA 0.287 5.027 4.740 0.000 0.000 0.279 93 N C 0.165 175.667 175.510 -0.014 0.000 1.344 93 N CA -0.848 52.194 53.050 -0.014 0.000 0.789 93 N CB 0.384 38.861 38.487 -0.018 0.000 1.508 93 N HN 0.363 nan 8.380 nan 0.000 0.516 94 L N 0.028 121.244 121.223 -0.012 0.000 2.093 94 L HA 0.281 4.621 4.340 0.000 0.000 0.208 94 L C 1.066 177.929 176.870 -0.012 0.000 1.085 94 L CA 1.416 56.250 54.840 -0.009 0.000 0.755 94 L CB -1.191 40.864 42.059 -0.006 0.000 0.904 94 L HN 0.789 nan 8.230 nan 0.000 0.435 98 I N 1.046 121.621 120.570 0.008 0.000 2.179 98 I HA -0.181 3.989 4.170 0.000 0.000 0.242 98 I C 2.324 178.461 176.117 0.034 0.000 1.088 98 I CA 1.574 62.883 61.300 0.016 0.000 1.357 98 I CB -0.079 37.928 38.000 0.012 0.000 1.051 98 I HN 0.291 nan 8.210 nan 0.000 0.409 99 E N 0.872 121.095 120.200 0.037 0.000 2.150 99 E HA -0.147 4.203 4.350 0.000 0.000 0.193 99 E C 2.307 178.982 176.600 0.126 0.000 0.985 99 E CA 1.287 57.744 56.400 0.095 0.000 0.814 99 E CB -0.294 29.450 29.700 0.073 0.000 0.752 99 E HN 0.494 nan 8.360 nan 0.000 0.466 100 A N 1.514 124.380 122.820 0.077 0.000 1.902 100 A HA -0.068 4.252 4.320 0.000 0.000 0.217 100 A C 2.423 180.039 177.584 0.054 0.000 1.181 100 A CA 1.903 53.984 52.037 0.074 0.000 0.623 100 A CB -0.517 18.507 19.000 0.040 0.000 0.818 100 A HN 0.260 nan 8.150 nan 0.000 0.443 101 A N -0.235 122.609 122.820 0.040 0.000 1.933 101 A HA 0.008 4.328 4.320 0.000 0.000 0.218 101 A C 2.146 179.747 177.584 0.029 0.000 1.175 101 A CA 2.161 54.215 52.037 0.028 0.000 0.628 101 A CB -0.883 18.129 19.000 0.020 0.000 0.814 101 A HN 1.201 nan 8.150 nan 0.000 0.444 102 V N -3.351 116.587 119.914 0.041 0.000 3.644 102 V HA 0.239 4.359 4.120 0.000 0.000 0.267 102 V C 0.986 177.098 176.094 0.030 0.000 1.277 102 V CA 0.522 62.842 62.300 0.033 0.000 1.096 102 V CB -0.693 31.151 31.823 0.035 0.000 0.828 102 V HN 0.335 nan 8.190 nan 0.000 0.446 103 S N 2.945 118.672 115.700 0.046 0.000 2.531 103 S HA 0.350 4.820 4.470 0.000 0.000 0.279 103 S C -0.669 173.920 174.600 -0.018 0.000 1.305 103 S CA -0.482 57.725 58.200 0.011 0.000 1.058 103 S CB 0.967 64.196 63.200 0.048 0.000 0.899 103 S HN 0.586 nan 8.310 nan 0.000 0.493 104 P HA 0.141 nan 4.420 nan 0.000 0.257 104 P C -0.248 177.021 177.300 -0.053 0.000 1.281 104 P CA -0.106 62.968 63.100 -0.043 0.000 0.826 104 P CB -0.059 31.613 31.700 -0.045 0.000 1.237 105 V N 1.780 121.650 119.914 -0.074 0.000 2.540 105 V HA -0.050 4.070 4.120 0.000 0.000 0.297 105 V C 1.802 177.877 176.094 -0.031 0.000 1.024 105 V CA 0.693 62.950 62.300 -0.071 0.000 1.105 105 V CB 0.366 32.130 31.823 -0.099 0.000 0.938 105 V HN 0.147 nan 8.190 nan 0.000 0.482 106 E N 3.080 123.264 120.200 -0.026 0.000 2.060 106 E HA -0.038 4.312 4.350 0.000 0.000 0.189 106 E C 1.042 177.640 176.600 -0.004 0.000 0.974 106 E CA 0.116 56.509 56.400 -0.013 0.000 0.808 106 E CB 0.059 29.752 29.700 -0.013 0.000 0.768 106 E HN 0.733 nan 8.360 nan 0.000 0.453 107 N N 1.758 120.455 118.700 -0.005 0.000 2.475 107 N HA -0.053 4.687 4.740 0.000 0.000 0.267 107 N C 0.869 176.387 175.510 0.012 0.000 1.169 107 N CA -0.017 53.035 53.050 0.003 0.000 0.947 107 N CB 1.879 40.367 38.487 0.002 0.000 1.061 107 N HN -0.085 nan 8.380 nan 0.000 0.466 108 V N 4.145 124.069 119.914 0.016 0.000 2.515 108 V HA -0.159 3.961 4.120 0.000 0.000 0.250 108 V C 1.551 177.662 176.094 0.027 0.000 1.058 108 V CA 1.689 64.001 62.300 0.021 0.000 1.064 108 V CB -0.299 31.535 31.823 0.019 0.000 0.675 108 V HN 0.685 nan 8.190 nan 0.000 0.461 109 D N -0.490 119.925 120.400 0.025 0.000 2.117 109 D HA -0.205 4.435 4.640 0.000 0.000 0.198 109 D C 2.019 178.341 176.300 0.036 0.000 0.982 109 D CA 1.675 55.691 54.000 0.028 0.000 0.828 109 D CB 0.023 40.836 40.800 0.022 0.000 0.967 109 D HN 0.656 nan 8.370 nan 0.000 0.464 110 E N 0.324 120.544 120.200 0.033 0.000 2.106 110 E HA -0.157 4.194 4.350 0.000 0.000 0.192 110 E C 2.198 178.843 176.600 0.075 0.000 0.984 110 E CA 0.322 56.746 56.400 0.040 0.000 0.806 110 E CB 0.042 29.749 29.700 0.012 0.000 0.750 110 E HN 0.047 nan 8.360 nan 0.000 0.458 111 L N 0.742 122.006 121.223 0.067 0.000 2.056 111 L HA -0.051 4.289 4.340 0.000 0.000 0.207 111 L C 2.232 179.179 176.870 0.128 0.000 1.078 111 L CA 2.051 56.958 54.840 0.112 0.000 0.749 111 L CB -0.666 41.436 42.059 0.072 0.000 0.901 111 L HN 0.152 nan 8.230 nan 0.000 0.433 112 A N -0.306 122.559 122.820 0.076 0.000 1.865 112 A HA -0.165 4.155 4.320 0.000 0.000 0.217 112 A C 2.469 180.086 177.584 0.055 0.000 1.191 112 A CA 2.089 54.158 52.037 0.053 0.000 0.623 112 A CB -1.311 17.710 19.000 0.035 0.000 0.826 112 A HN 0.573 nan 8.150 nan 0.000 0.444 113 A N -1.557 121.304 122.820 0.068 0.000 1.902 113 A HA -0.135 4.185 4.320 0.000 0.000 0.217 113 A C 2.178 179.816 177.584 0.091 0.000 1.181 113 A CA 1.810 53.887 52.037 0.066 0.000 0.623 113 A CB -0.859 18.181 19.000 0.065 0.000 0.818 113 A HN 0.809 nan 8.150 nan 0.000 0.443 114 Y N 0.478 120.779 120.300 0.002 0.000 2.181 114 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 114 Y C 1.884 177.784 175.900 0.001 0.000 1.146 114 Y CA 1.777 59.878 58.100 0.001 0.000 1.164 114 Y CB -0.295 38.165 38.460 0.001 0.000 0.982 114 Y HN 0.199 nan 8.280 nan 0.000 0.515 115 L N -0.905 120.252 121.223 -0.110 0.000 2.217 115 L HA -0.174 4.166 4.340 0.000 0.000 0.211 115 L C 2.245 179.026 176.870 -0.150 0.000 1.107 115 L CA 1.491 56.212 54.840 -0.199 0.000 0.783 115 L CB -0.823 41.209 42.059 -0.045 0.000 0.919 115 L HN 0.211 nan 8.230 nan 0.000 0.442 116 T N -0.989 113.516 114.554 -0.080 0.000 2.708 116 T HA -0.250 4.100 4.350 0.000 0.000 0.266 116 T C 1.882 176.533 174.700 -0.082 0.000 1.037 116 T CA 1.281 63.345 62.100 -0.059 0.000 1.146 116 T CB -0.164 68.690 68.868 -0.023 0.000 0.865 116 T HN 0.304 nan 8.240 nan 0.000 0.435 117 Q N 0.516 120.256 119.800 -0.101 0.000 2.050 117 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 117 Q C 2.343 178.252 176.000 -0.151 0.000 0.980 117 Q CA 1.247 56.990 55.803 -0.100 0.000 0.840 117 Q CB -0.313 28.383 28.738 -0.070 0.000 0.898 117 Q HN 0.380 nan 8.270 nan 0.000 0.424 118 I N 0.560 120.963 120.570 -0.279 0.000 2.127 118 I HA -0.211 3.959 4.170 0.000 0.000 0.241 118 I C 2.467 178.492 176.117 -0.154 0.000 1.075 118 I CA 1.643 62.776 61.300 -0.278 0.000 1.334 118 I CB -1.781 35.960 38.000 -0.431 0.000 1.040 118 I HN 0.303 nan 8.210 nan 0.000 0.405 119 G N -0.147 108.574 108.800 -0.131 0.000 2.422 119 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 119 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 119 G C 1.603 176.467 174.900 -0.059 0.000 1.146 119 G CA 0.440 45.492 45.100 -0.080 0.000 0.769 119 G HN 0.442 nan 8.290 nan 0.000 0.547 120 Q N 0.265 120.030 119.800 -0.058 0.000 2.079 120 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 120 Q C 2.920 178.897 176.000 -0.038 0.000 0.974 120 Q CA 1.404 57.183 55.803 -0.041 0.000 0.840 120 Q CB -0.070 28.647 28.738 -0.035 0.000 0.898 120 Q HN 0.408 nan 8.270 nan 0.000 0.430 121 S N 0.407 116.078 115.700 -0.048 0.000 2.447 121 S HA -0.051 4.419 4.470 0.000 0.000 0.233 121 S C 1.800 176.379 174.600 -0.035 0.000 1.006 121 S CA 0.763 58.940 58.200 -0.039 0.000 0.957 121 S CB -0.038 63.136 63.200 -0.044 0.000 0.773 121 S HN 0.447 nan 8.310 nan 0.000 0.507 122 A N 0.731 123.526 122.820 -0.041 0.000 2.167 122 A HA 0.211 4.531 4.320 0.000 0.000 0.214 122 A C 0.807 178.376 177.584 -0.024 0.000 1.151 122 A CA 0.297 52.314 52.037 -0.033 0.000 0.735 122 A CB 0.026 19.002 19.000 -0.039 0.000 0.802 122 A HN 0.266 nan 8.150 nan 0.000 0.467 123 V N 2.125 122.025 119.914 -0.023 0.000 2.348 123 V HA 0.481 4.601 4.120 0.000 0.000 0.270 123 V C 0.221 176.306 176.094 -0.015 0.000 1.037 123 V CA 0.475 62.764 62.300 -0.018 0.000 0.872 123 V CB 0.360 32.172 31.823 -0.018 0.000 1.002 123 V HN 0.557 nan 8.190 nan 0.000 0.464 124 T N 0.565 115.111 114.554 -0.012 0.000 2.868 124 T HA 0.437 4.787 4.350 0.000 0.000 0.306 124 T C -0.383 174.312 174.700 -0.008 0.000 1.224 124 T CA -0.693 61.401 62.100 -0.010 0.000 1.012 124 T CB 1.811 70.674 68.868 -0.009 0.000 1.221 124 T HN 0.336 nan 8.240 nan 0.000 0.499 125 T N 3.029 117.579 114.554 -0.007 0.000 2.832 125 T HA 0.416 4.766 4.350 0.000 0.000 0.296 125 T C 0.291 174.988 174.700 -0.005 0.000 0.968 125 T CA -0.611 61.486 62.100 -0.006 0.000 1.107 125 T CB 0.046 68.911 68.868 -0.005 0.000 0.916 125 T HN 0.506 nan 8.240 nan 0.000 0.517 126 I N 3.978 124.545 120.570 -0.005 0.000 2.308 126 I HA 0.210 4.380 4.170 0.000 0.000 0.293 126 I C 0.168 176.283 176.117 -0.003 0.000 1.078 126 I CA -0.347 60.950 61.300 -0.004 0.000 1.292 126 I CB 0.365 38.363 38.000 -0.004 0.000 1.423 126 I HN 0.519 nan 8.210 nan 0.000 0.493 127 D N 7.015 127.413 120.400 -0.003 0.000 2.427 127 D HA 0.328 4.968 4.640 0.000 0.000 0.226 127 D C -0.118 176.181 176.300 -0.002 0.000 1.076 127 D CA -0.324 53.674 54.000 -0.003 0.000 0.849 127 D CB 1.592 42.390 40.800 -0.003 0.000 1.052 127 D HN 0.197 nan 8.370 nan 0.000 0.515 128 L N 3.552 124.774 121.223 -0.002 0.000 2.371 128 L HA 0.318 4.658 4.340 0.000 0.000 0.272 128 L C -0.966 175.903 176.870 -0.001 0.000 1.124 128 L CA -1.103 53.736 54.840 -0.002 0.000 0.816 128 L CB 0.128 42.186 42.059 -0.002 0.000 1.129 128 L HN 0.286 nan 8.230 nan 0.000 0.448 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 129 P CB 0.000 31.700 31.700 -0.001 0.000 0.726