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_A DATA FIRST_RESID 3 DATA SEQUENCE PKLILXSHGR XAEETLASTQ XIVGELADAA IVSXTAEDGL SGTQAKLAAI DATA SEQUENCE LKEAGNVPTL VLADLXGGTP CNVAXXAXGT YPQLRVVAGL NLAXAIEAAV DATA SEQUENCE SPVENVDELA AYLTQIGQSA VTTIDLPELT 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 0.000 177.302 177.300 0.003 0.000 1.155 3 P CA 0.000 63.104 63.100 0.007 0.000 0.800 3 P CB 0.000 31.707 31.700 0.012 0.000 0.726 4 K N 1.411 121.809 120.400 -0.003 0.000 2.355 4 K HA 0.385 4.706 4.320 0.001 0.000 0.270 4 K C -0.129 176.464 176.600 -0.011 0.000 1.003 4 K CA -0.008 56.273 56.287 -0.010 0.000 0.957 4 K CB 0.507 32.996 32.500 -0.019 0.000 0.939 4 K HN 0.413 nan 8.250 nan 0.000 0.482 5 L N 3.737 124.954 121.223 -0.011 0.000 2.334 5 L HA 0.558 4.898 4.340 0.001 0.000 0.276 5 L C 0.045 176.903 176.870 -0.019 0.000 1.014 5 L CA -0.785 54.049 54.840 -0.010 0.000 0.815 5 L CB 1.070 43.129 42.059 -0.001 0.000 1.268 5 L HN 0.403 nan 8.230 nan 0.000 0.428 6 I N 3.430 123.986 120.570 -0.022 0.000 2.534 6 I HA 0.419 4.589 4.170 0.001 0.000 0.288 6 I C -0.471 175.634 176.117 -0.020 0.000 1.077 6 I CA -0.378 60.905 61.300 -0.028 0.000 1.051 6 I CB 2.105 40.078 38.000 -0.045 0.000 1.234 6 I HN 0.415 nan 8.210 nan 0.000 0.425 10 H N 1.289 120.355 119.070 -0.005 0.000 3.034 10 H HA 0.506 5.063 4.556 0.001 0.000 0.324 10 H C 1.568 176.893 175.328 -0.005 0.000 1.015 10 H CA 2.183 58.228 56.048 -0.004 0.000 1.429 10 H CB -0.186 29.574 29.762 -0.004 0.000 1.429 10 H HN 1.475 nan 8.280 nan 0.000 0.585 11 G N 2.470 111.326 108.800 0.093 0.000 2.564 11 G HA2 -0.306 3.654 3.960 0.001 0.000 0.273 11 G HA3 -0.306 3.654 3.960 0.001 0.000 0.273 11 G C 0.025 174.947 174.900 0.035 0.000 1.242 11 G CA 0.132 45.266 45.100 0.057 0.000 0.951 11 G HN 0.706 nan 8.290 nan 0.000 0.564 15 E N 0.392 120.594 120.200 0.004 0.000 2.058 15 E HA -0.242 4.109 4.350 0.001 0.000 0.194 15 E C 1.422 178.023 176.600 0.002 0.000 0.997 15 E CA 1.583 57.984 56.400 0.001 0.000 0.801 15 E CB -0.040 29.661 29.700 0.001 0.000 0.746 15 E HN 0.549 nan 8.360 nan 0.000 0.450 16 E N -0.185 120.017 120.200 0.004 0.000 2.216 16 E HA -0.078 4.272 4.350 0.001 0.000 0.192 16 E C 2.100 178.702 176.600 0.003 0.000 0.988 16 E CA 0.941 57.343 56.400 0.003 0.000 0.834 16 E CB -0.181 29.521 29.700 0.004 0.000 0.772 16 E HN 0.289 nan 8.360 nan 0.000 0.479 17 T N 2.101 116.657 114.554 0.003 0.000 2.708 17 T HA -0.156 4.194 4.350 0.001 0.000 0.266 17 T C 1.919 176.620 174.700 0.002 0.000 1.037 17 T CA 0.968 63.069 62.100 0.002 0.000 1.146 17 T CB -0.279 68.591 68.868 0.003 0.000 0.865 17 T HN 0.055 nan 8.240 nan 0.000 0.435 18 L N 1.531 122.755 121.223 0.001 0.000 2.017 18 L HA 0.032 4.372 4.340 0.001 0.000 0.208 18 L C 2.630 179.501 176.870 0.001 0.000 1.073 18 L CA 1.968 56.809 54.840 0.001 0.000 0.745 18 L CB -1.133 40.926 42.059 -0.000 0.000 0.894 18 L HN 0.232 nan 8.230 nan 0.000 0.432 19 A N -1.454 121.366 122.820 0.001 0.000 1.883 19 A HA -0.220 4.101 4.320 0.001 0.000 0.217 19 A C 2.395 179.980 177.584 0.002 0.000 1.186 19 A CA 2.168 54.206 52.037 0.001 0.000 0.624 19 A CB -1.051 17.950 19.000 0.001 0.000 0.822 19 A HN 0.544 nan 8.150 nan 0.000 0.444 20 S N -0.305 115.396 115.700 0.002 0.000 2.368 20 S HA -0.165 4.305 4.470 0.001 0.000 0.225 20 S C 2.243 176.844 174.600 0.002 0.000 1.030 20 S CA 1.986 60.187 58.200 0.002 0.000 0.999 20 S CB -0.746 62.455 63.200 0.001 0.000 0.844 20 S HN 0.910 nan 8.310 nan 0.000 0.459 21 T N 0.604 115.159 114.554 0.003 0.000 2.746 21 T HA -0.081 4.269 4.350 0.001 0.000 0.267 21 T C 1.008 175.711 174.700 0.005 0.000 1.039 21 T CA 0.742 62.844 62.100 0.004 0.000 1.142 21 T CB -0.424 68.447 68.868 0.005 0.000 0.866 21 T HN 0.365 nan 8.240 nan 0.000 0.444 25 V N -0.764 119.154 119.914 0.008 0.000 3.565 25 V HA 0.792 4.912 4.120 0.001 0.000 0.260 25 V C 0.849 176.948 176.094 0.007 0.000 1.231 25 V CA 0.778 63.084 62.300 0.009 0.000 1.100 25 V CB -0.088 31.743 31.823 0.012 0.000 0.807 25 V HN 0.725 nan 8.190 nan 0.000 0.454 26 G N 1.807 110.611 108.800 0.006 0.000 2.525 26 G HA2 -0.140 3.820 3.960 0.001 0.000 0.685 26 G HA3 -0.140 3.820 3.960 0.001 0.000 0.685 26 G C 0.181 175.083 174.900 0.004 0.000 1.290 26 G CA 0.050 45.153 45.100 0.004 0.000 0.915 26 G HN 0.759 nan 8.290 nan 0.000 0.548 27 E N -0.434 119.767 120.200 0.003 0.000 2.409 27 E HA 0.016 4.366 4.350 0.001 0.000 0.198 27 E C 2.182 178.783 176.600 0.002 0.000 1.024 27 E CA 1.076 57.477 56.400 0.002 0.000 0.861 27 E CB -0.071 29.630 29.700 0.002 0.000 0.788 27 E HN 0.488 nan 8.360 nan 0.000 0.521 28 L N 0.975 122.200 121.223 0.003 0.000 2.478 28 L HA 0.095 4.435 4.340 0.001 0.000 0.223 28 L C 1.214 178.087 176.870 0.004 0.000 1.140 28 L CA -0.052 54.790 54.840 0.003 0.000 0.842 28 L CB -0.159 41.902 42.059 0.003 0.000 0.953 28 L HN 0.116 nan 8.230 nan 0.000 0.452 29 A N 0.507 123.331 122.820 0.005 0.000 2.484 29 A HA 0.213 4.534 4.320 0.001 0.000 0.268 29 A C -0.571 177.015 177.584 0.004 0.000 1.114 29 A CA 0.188 52.229 52.037 0.006 0.000 0.780 29 A CB -0.073 18.931 19.000 0.007 0.000 1.061 29 A HN 0.157 nan 8.150 nan 0.000 0.505 30 D N 0.671 121.073 120.400 0.003 0.000 2.879 30 D HA 0.729 5.369 4.640 0.001 0.000 0.236 30 D C -0.743 175.556 176.300 -0.002 0.000 1.171 30 D CA 0.512 54.512 54.000 -0.000 0.000 0.868 30 D CB 1.913 42.712 40.800 -0.001 0.000 1.598 30 D HN 0.845 nan 8.370 nan 0.000 0.497 31 A N 1.375 124.192 122.820 -0.005 0.000 2.589 31 A HA 0.763 5.083 4.320 0.001 0.000 0.296 31 A C -0.913 176.664 177.584 -0.012 0.000 1.062 31 A CA -0.291 51.741 52.037 -0.008 0.000 0.686 31 A CB 1.165 20.161 19.000 -0.006 0.000 1.282 31 A HN 0.667 nan 8.150 nan 0.000 0.404 32 A N 1.361 124.170 122.820 -0.018 0.000 2.332 32 A HA 0.707 5.027 4.320 0.001 0.000 0.258 32 A C -0.191 177.381 177.584 -0.021 0.000 1.087 32 A CA -0.068 51.956 52.037 -0.022 0.000 0.802 32 A CB 0.098 19.080 19.000 -0.031 0.000 1.042 32 A HN 0.799 nan 8.150 nan 0.000 0.489 33 I N 1.004 121.562 120.570 -0.020 0.000 2.582 33 I HA 0.366 4.536 4.170 0.001 0.000 0.292 33 I C -0.741 175.362 176.117 -0.023 0.000 1.066 33 I CA -0.499 60.790 61.300 -0.019 0.000 1.053 33 I CB 1.573 39.565 38.000 -0.012 0.000 1.241 33 I HN 0.269 nan 8.210 nan 0.000 0.421 34 V N 4.968 124.866 119.914 -0.026 0.000 2.378 34 V HA 0.499 4.619 4.120 0.001 0.000 0.288 34 V C 0.302 176.379 176.094 -0.028 0.000 1.016 34 V CA -0.265 62.017 62.300 -0.031 0.000 0.840 34 V CB 1.632 33.431 31.823 -0.041 0.000 0.994 34 V HN 0.856 nan 8.190 nan 0.000 0.431 38 A N -0.117 122.715 122.820 0.020 0.000 2.125 38 A HA 0.113 4.433 4.320 0.001 0.000 0.219 38 A C 1.678 179.270 177.584 0.013 0.000 1.156 38 A CA 1.791 53.841 52.037 0.023 0.000 0.671 38 A CB -0.916 18.098 19.000 0.023 0.000 0.794 38 A HN 0.811 nan 8.150 nan 0.000 0.459 39 E N -0.176 120.029 120.200 0.007 0.000 2.474 39 E HA 0.025 4.375 4.350 0.001 0.000 0.194 39 E C 0.952 177.551 176.600 -0.001 0.000 1.041 39 E CA 0.280 56.682 56.400 0.004 0.000 0.874 39 E CB 0.076 29.778 29.700 0.003 0.000 0.914 39 E HN 0.483 nan 8.360 nan 0.000 0.498 40 D N 0.172 120.569 120.400 -0.005 0.000 2.085 40 D HA 0.021 4.661 4.640 0.001 0.000 0.199 40 D C 1.247 177.539 176.300 -0.012 0.000 0.981 40 D CA 1.407 55.400 54.000 -0.011 0.000 0.834 40 D CB -0.411 40.376 40.800 -0.021 0.000 0.992 40 D HN 0.199 nan 8.370 nan 0.000 0.457 41 G N 0.567 109.359 108.800 -0.014 0.000 2.682 41 G HA2 -0.307 3.654 3.960 0.001 0.000 0.256 41 G HA3 -0.307 3.654 3.960 0.001 0.000 0.256 41 G C 0.706 175.595 174.900 -0.018 0.000 1.333 41 G CA 0.185 45.278 45.100 -0.012 0.000 0.904 41 G HN 0.342 nan 8.290 nan 0.000 0.569 42 L N 0.942 122.157 121.223 -0.013 0.000 1.994 42 L HA 0.016 4.357 4.340 0.001 0.000 0.208 42 L C 3.259 180.122 176.870 -0.011 0.000 1.071 42 L CA 3.461 58.293 54.840 -0.014 0.000 0.745 42 L CB -0.955 41.100 42.059 -0.007 0.000 0.892 42 L HN 1.308 nan 8.230 nan 0.000 0.431 43 S N -1.094 114.602 115.700 -0.007 0.000 2.368 43 S HA -0.074 4.396 4.470 0.001 0.000 0.225 43 S C 2.089 176.685 174.600 -0.006 0.000 1.030 43 S CA 0.813 59.010 58.200 -0.004 0.000 0.999 43 S CB -1.585 61.614 63.200 -0.001 0.000 0.844 43 S HN 0.492 nan 8.310 nan 0.000 0.459 44 G N 1.105 109.899 108.800 -0.010 0.000 2.403 44 G HA2 -0.054 3.906 3.960 0.001 0.000 0.216 44 G HA3 -0.054 3.906 3.960 0.001 0.000 0.216 44 G C 1.449 176.338 174.900 -0.018 0.000 1.154 44 G CA 1.236 46.329 45.100 -0.011 0.000 0.784 44 G HN 0.555 nan 8.290 nan 0.000 0.538 45 T N 0.855 115.394 114.554 -0.025 0.000 2.737 45 T HA -0.101 4.249 4.350 0.001 0.000 0.265 45 T C 2.425 177.109 174.700 -0.027 0.000 1.038 45 T CA 1.385 63.464 62.100 -0.035 0.000 1.144 45 T CB -0.218 68.618 68.868 -0.052 0.000 0.866 45 T HN 0.322 nan 8.240 nan 0.000 0.434 46 Q N 0.623 120.412 119.800 -0.017 0.000 2.096 46 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 46 Q C 2.678 178.676 176.000 -0.003 0.000 0.982 46 Q CA 1.531 57.330 55.803 -0.007 0.000 0.850 46 Q CB -0.319 28.421 28.738 0.002 0.000 0.901 46 Q HN 0.562 nan 8.270 nan 0.000 0.422 47 A N 1.114 123.931 122.820 -0.004 0.000 1.930 47 A HA -0.178 4.142 4.320 0.001 0.000 0.217 47 A C 1.883 179.462 177.584 -0.008 0.000 1.175 47 A CA 1.288 53.324 52.037 -0.001 0.000 0.627 47 A CB -0.204 18.796 19.000 -0.001 0.000 0.815 47 A HN 0.165 nan 8.150 nan 0.000 0.443 48 K N -0.903 119.488 120.400 -0.015 0.000 2.025 48 K HA -0.090 4.230 4.320 0.001 0.000 0.207 48 K C 1.905 178.487 176.600 -0.030 0.000 1.049 48 K CA 1.359 57.634 56.287 -0.021 0.000 0.933 48 K CB -0.337 32.148 32.500 -0.025 0.000 0.714 48 K HN 0.377 nan 8.250 nan 0.000 0.438 49 L N 1.081 122.283 121.223 -0.035 0.000 2.093 49 L HA -0.077 4.263 4.340 0.001 0.000 0.208 49 L C 2.148 178.983 176.870 -0.059 0.000 1.085 49 L CA 1.637 56.445 54.840 -0.053 0.000 0.755 49 L CB -0.633 41.394 42.059 -0.053 0.000 0.904 49 L HN 0.113 nan 8.230 nan 0.000 0.435 50 A N -0.471 122.335 122.820 -0.024 0.000 1.933 50 A HA -0.108 4.212 4.320 0.001 0.000 0.218 50 A C 2.461 180.042 177.584 -0.004 0.000 1.175 50 A CA 1.716 53.755 52.037 0.004 0.000 0.628 50 A CB -1.105 17.918 19.000 0.038 0.000 0.814 50 A HN 0.559 nan 8.150 nan 0.000 0.444 51 A N -0.096 122.718 122.820 -0.010 0.000 1.902 51 A HA -0.093 4.227 4.320 0.001 0.000 0.217 51 A C 2.116 179.686 177.584 -0.023 0.000 1.181 51 A CA 1.590 53.622 52.037 -0.008 0.000 0.623 51 A CB -0.563 18.432 19.000 -0.009 0.000 0.818 51 A HN 0.512 nan 8.150 nan 0.000 0.443 52 I N -0.540 120.002 120.570 -0.047 0.000 2.233 52 I HA -0.209 3.962 4.170 0.001 0.000 0.243 52 I C 2.316 178.373 176.117 -0.100 0.000 1.093 52 I CA 0.994 62.256 61.300 -0.064 0.000 1.380 52 I CB -0.274 37.682 38.000 -0.072 0.000 1.067 52 I HN 0.266 nan 8.210 nan 0.000 0.413 53 L N 0.541 121.660 121.223 -0.172 0.000 2.093 53 L HA -0.184 4.156 4.340 0.001 0.000 0.208 53 L C 2.606 179.395 176.870 -0.135 0.000 1.085 53 L CA 1.192 55.822 54.840 -0.351 0.000 0.755 53 L CB -0.552 41.023 42.059 -0.807 0.000 0.904 53 L HN 0.240 nan 8.230 nan 0.000 0.435 54 K N 0.207 120.612 120.400 0.009 0.000 2.097 54 K HA -0.217 4.104 4.320 0.001 0.000 0.205 54 K C 2.122 178.759 176.600 0.061 0.000 1.050 54 K CA 1.100 57.453 56.287 0.110 0.000 0.938 54 K CB 0.039 32.594 32.500 0.093 0.000 0.718 54 K HN 0.124 nan 8.250 nan 0.000 0.442 55 E N 0.784 120.995 120.200 0.018 0.000 2.085 55 E HA -0.170 4.181 4.350 0.001 0.000 0.194 55 E C 1.504 178.112 176.600 0.014 0.000 0.994 55 E CA 1.549 57.956 56.400 0.011 0.000 0.801 55 E CB -0.043 29.654 29.700 -0.006 0.000 0.743 55 E HN 0.404 nan 8.360 nan 0.000 0.453 56 A N 0.187 123.008 122.820 0.002 0.000 2.081 56 A HA 0.317 4.637 4.320 0.001 0.000 0.214 56 A C 1.368 178.978 177.584 0.043 0.000 1.158 56 A CA 1.324 53.365 52.037 0.006 0.000 0.724 56 A CB -0.473 18.511 19.000 -0.027 0.000 0.826 56 A HN 0.449 nan 8.150 nan 0.000 0.463 57 G N 0.248 109.105 108.800 0.094 0.000 2.575 57 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 57 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 57 G C 0.072 175.086 174.900 0.190 0.000 1.264 57 G CA 0.148 45.340 45.100 0.155 0.000 0.935 57 G HN 0.764 nan 8.290 nan 0.000 0.568 58 N N 0.664 119.449 118.700 0.143 0.000 3.178 58 N HA 0.355 5.095 4.740 0.001 0.000 0.300 58 N C 0.300 175.863 175.510 0.088 0.000 1.242 58 N CA 0.542 53.673 53.050 0.135 0.000 1.192 58 N CB -0.470 38.059 38.487 0.071 0.000 1.463 58 N HN 1.348 nan 8.380 nan 0.000 0.539 59 V N -0.160 119.803 119.914 0.083 0.000 2.581 59 V HA 0.743 4.863 4.120 0.001 0.000 0.303 59 V C -2.531 173.586 176.094 0.039 0.000 1.041 59 V CA -2.657 59.670 62.300 0.045 0.000 0.907 59 V CB 1.641 33.480 31.823 0.026 0.000 0.994 59 V HN 0.110 nan 8.190 nan 0.000 0.442 60 P HA 0.274 nan 4.420 nan 0.000 0.261 60 P C -0.401 176.906 177.300 0.011 0.000 1.183 60 P CA 0.770 63.885 63.100 0.024 0.000 0.761 60 P CB 0.309 32.020 31.700 0.019 0.000 0.785 61 T N 4.106 118.664 114.554 0.007 0.000 2.952 61 T HA 0.434 4.785 4.350 0.001 0.000 0.305 61 T C -1.178 173.518 174.700 -0.007 0.000 1.064 61 T CA -0.512 61.581 62.100 -0.012 0.000 1.008 61 T CB 0.957 69.798 68.868 -0.045 0.000 1.078 61 T HN 0.151 nan 8.240 nan 0.000 0.459 62 L N 3.698 124.917 121.223 -0.008 0.000 2.356 62 L HA 0.674 5.014 4.340 0.001 0.000 0.277 62 L C -0.890 175.973 176.870 -0.012 0.000 0.996 62 L CA -0.744 54.095 54.840 -0.002 0.000 0.822 62 L CB 1.753 43.819 42.059 0.011 0.000 1.256 62 L HN 0.470 nan 8.230 nan 0.000 0.413 63 V N 6.061 125.967 119.914 -0.014 0.000 2.439 63 V HA 0.373 4.494 4.120 0.001 0.000 0.282 63 V C 0.274 176.363 176.094 -0.008 0.000 1.039 63 V CA -0.538 61.752 62.300 -0.018 0.000 0.913 63 V CB 1.764 33.573 31.823 -0.024 0.000 0.983 63 V HN 0.520 nan 8.190 nan 0.000 0.460 64 L N 5.219 126.438 121.223 -0.007 0.000 2.276 64 L HA 0.715 5.055 4.340 0.001 0.000 0.286 64 L C 0.334 177.203 176.870 -0.002 0.000 1.024 64 L CA -0.249 54.590 54.840 -0.003 0.000 0.826 64 L CB 1.291 43.349 42.059 -0.002 0.000 1.211 64 L HN 0.724 nan 8.230 nan 0.000 0.422 65 A N 1.764 124.585 122.820 0.002 0.000 2.325 65 A HA 0.438 4.758 4.320 0.001 0.000 0.333 65 A C 0.651 178.248 177.584 0.021 0.000 1.155 65 A CA -0.629 51.412 52.037 0.007 0.000 0.814 65 A CB 0.905 19.908 19.000 0.005 0.000 1.206 65 A HN 0.802 nan 8.150 nan 0.000 0.482 66 D N 0.762 121.186 120.400 0.040 0.000 2.097 66 D HA -0.024 4.617 4.640 0.001 0.000 0.195 66 D C 0.538 176.871 176.300 0.056 0.000 0.989 66 D CA 1.641 55.676 54.000 0.057 0.000 0.827 66 D CB -0.174 40.687 40.800 0.102 0.000 0.966 66 D HN 0.386 nan 8.370 nan 0.000 0.456 70 G N 0.309 109.164 108.800 0.091 0.000 2.539 70 G HA2 0.405 4.365 3.960 0.001 0.000 0.258 70 G HA3 0.405 4.365 3.960 0.001 0.000 0.258 70 G C 1.085 176.001 174.900 0.028 0.000 1.202 70 G CA 0.806 45.990 45.100 0.141 0.000 0.851 70 G HN 0.030 nan 8.290 nan 0.000 0.556 71 T N 2.478 117.018 114.554 -0.024 0.000 2.665 71 T HA -0.119 4.232 4.350 0.001 0.000 0.268 71 T C -0.188 174.449 174.700 -0.104 0.000 1.035 71 T CA 1.968 64.027 62.100 -0.069 0.000 1.151 71 T CB -0.734 68.089 68.868 -0.075 0.000 0.862 71 T HN 0.349 nan 8.240 nan 0.000 0.438 72 P HA -0.066 nan 4.420 nan 0.000 0.215 72 P C 1.887 179.148 177.300 -0.065 0.000 1.157 72 P CA 0.696 63.712 63.100 -0.140 0.000 0.868 72 P CB -0.309 31.276 31.700 -0.191 0.000 0.788 73 C N -0.722 118.557 119.300 -0.036 0.000 2.429 73 C HA -0.107 4.354 4.460 0.001 0.000 0.277 73 C C 2.502 177.488 174.990 -0.007 0.000 1.262 73 C CA 1.191 60.204 59.018 -0.009 0.000 1.733 73 C CB -2.073 25.675 27.740 0.014 0.000 2.010 73 C HN 0.187 nan 8.230 nan 0.000 0.483 74 N N 0.655 119.351 118.700 -0.007 0.000 2.149 74 N HA -0.104 4.637 4.740 0.001 0.000 0.188 74 N C 1.705 177.213 175.510 -0.004 0.000 1.019 74 N CA 1.536 54.585 53.050 -0.001 0.000 0.857 74 N CB -0.622 37.865 38.487 -0.000 0.000 0.997 74 N HN 0.428 nan 8.380 nan 0.000 0.426 75 V N 1.524 121.429 119.914 -0.015 0.000 2.358 75 V HA -0.092 4.029 4.120 0.001 0.000 0.246 75 V C 1.471 177.562 176.094 -0.006 0.000 1.047 75 V CA 1.084 63.376 62.300 -0.012 0.000 1.035 75 V CB -0.849 30.958 31.823 -0.027 0.000 0.658 75 V HN 0.326 nan 8.190 nan 0.000 0.452 82 T N -0.093 114.457 114.554 -0.007 0.000 3.042 82 T HA 0.254 4.604 4.350 0.001 0.000 0.245 82 T C -0.001 174.503 174.700 -0.326 0.000 1.029 82 T CA 0.531 62.529 62.100 -0.170 0.000 1.120 82 T CB 0.233 68.982 68.868 -0.198 0.000 0.917 82 T HN 0.173 nan 8.240 nan 0.000 0.467 83 Y N 2.359 122.659 120.300 0.000 0.000 2.587 83 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 83 Y C -1.743 174.157 175.900 0.001 0.000 0.980 83 Y CA -2.682 55.418 58.100 0.001 0.000 1.272 83 Y CB 1.368 39.828 38.460 0.000 0.000 1.094 83 Y HN 0.049 nan 8.280 nan 0.000 0.503 84 P HA -0.111 nan 4.420 nan 0.000 0.230 84 P C 0.112 177.451 177.300 0.064 0.000 1.158 84 P CA 1.176 64.308 63.100 0.053 0.000 0.769 84 P CB 0.510 32.221 31.700 0.019 0.000 0.807 85 Q N -0.524 119.329 119.800 0.088 0.000 2.188 85 Q HA 0.221 4.562 4.340 0.001 0.000 0.212 85 Q C -0.029 176.009 176.000 0.063 0.000 0.846 85 Q CA -0.502 55.341 55.803 0.066 0.000 0.989 85 Q CB 0.371 29.144 28.738 0.058 0.000 1.114 85 Q HN 0.164 nan 8.270 nan 0.000 0.488 86 L N 1.296 122.568 121.223 0.081 0.000 2.289 86 L HA 0.395 4.735 4.340 0.001 0.000 0.285 86 L C -0.711 176.182 176.870 0.039 0.000 1.049 86 L CA -0.081 54.788 54.840 0.049 0.000 0.804 86 L CB 0.609 42.704 42.059 0.060 0.000 1.195 86 L HN -0.089 nan 8.230 nan 0.000 0.428 87 R N 3.598 124.111 120.500 0.022 0.000 2.912 87 R HA 0.808 5.148 4.340 0.001 0.000 0.262 87 R C -1.540 174.766 176.300 0.011 0.000 1.057 87 R CA -0.921 55.192 56.100 0.020 0.000 0.981 87 R CB 2.015 32.328 30.300 0.022 0.000 1.201 87 R HN 0.466 nan 8.270 nan 0.000 0.484 88 V N 1.098 121.019 119.914 0.012 0.000 2.686 88 V HA 0.416 4.536 4.120 0.001 0.000 0.306 88 V C -0.635 175.463 176.094 0.008 0.000 1.065 88 V CA -0.844 61.460 62.300 0.007 0.000 0.894 88 V CB 2.375 34.202 31.823 0.006 0.000 1.004 88 V HN 0.413 nan 8.190 nan 0.000 0.424 89 V N 3.413 123.330 119.914 0.005 0.000 2.540 89 V HA 0.876 4.997 4.120 0.001 0.000 0.302 89 V C 0.374 176.469 176.094 0.002 0.000 1.035 89 V CA -0.414 61.888 62.300 0.003 0.000 0.873 89 V CB 1.782 33.606 31.823 0.000 0.000 0.992 89 V HN 1.039 nan 8.190 nan 0.000 0.428 90 A N 2.792 125.613 122.820 0.003 0.000 2.269 90 A HA 0.848 5.169 4.320 0.001 0.000 0.327 90 A C 1.021 178.606 177.584 0.001 0.000 1.112 90 A CA 0.039 52.079 52.037 0.006 0.000 0.865 90 A CB 0.999 20.005 19.000 0.011 0.000 1.227 90 A HN 2.190 nan 8.150 nan 0.000 0.498 91 G N -1.016 107.787 108.800 0.005 0.000 2.130 91 G HA2 0.012 3.973 3.960 0.001 0.000 0.216 91 G HA3 0.012 3.973 3.960 0.001 0.000 0.216 91 G C 0.019 174.916 174.900 -0.005 0.000 0.999 91 G CA 0.028 45.127 45.100 -0.001 0.000 0.686 91 G HN 1.751 nan 8.290 nan 0.000 0.515 92 L N 1.660 122.883 121.223 0.000 0.000 2.706 92 L HA 0.375 4.715 4.340 0.001 0.000 0.282 92 L C 0.338 177.205 176.870 -0.006 0.000 1.219 92 L CA 0.621 55.459 54.840 -0.003 0.000 0.935 92 L CB -0.214 41.847 42.059 0.004 0.000 1.204 92 L HN 0.673 nan 8.230 nan 0.000 0.491 93 N N 3.078 121.770 118.700 -0.013 0.000 2.629 93 N HA 0.279 5.019 4.740 0.001 0.000 0.279 93 N C 0.178 175.680 175.510 -0.014 0.000 1.344 93 N CA -0.859 52.183 53.050 -0.013 0.000 0.789 93 N CB 0.318 38.795 38.487 -0.017 0.000 1.508 93 N HN 0.375 nan 8.380 nan 0.000 0.516 94 L N 0.011 121.227 121.223 -0.011 0.000 2.083 94 L HA 0.256 4.597 4.340 0.001 0.000 0.209 94 L C 1.060 177.923 176.870 -0.012 0.000 1.083 94 L CA 1.494 56.329 54.840 -0.009 0.000 0.752 94 L CB -1.208 40.847 42.059 -0.006 0.000 0.899 94 L HN 0.793 nan 8.230 nan 0.000 0.433 98 I N 1.184 121.760 120.570 0.010 0.000 2.127 98 I HA -0.223 3.948 4.170 0.001 0.000 0.241 98 I C 2.370 178.510 176.117 0.038 0.000 1.075 98 I CA 1.714 63.026 61.300 0.019 0.000 1.334 98 I CB -0.130 37.878 38.000 0.014 0.000 1.040 98 I HN 0.327 nan 8.210 nan 0.000 0.405 99 E N 0.870 121.096 120.200 0.044 0.000 2.110 99 E HA -0.187 4.164 4.350 0.001 0.000 0.193 99 E C 2.312 178.991 176.600 0.133 0.000 0.988 99 E CA 1.378 57.842 56.400 0.107 0.000 0.804 99 E CB -0.337 29.421 29.700 0.097 0.000 0.745 99 E HN 0.521 nan 8.360 nan 0.000 0.458 100 A N 1.524 124.395 122.820 0.084 0.000 1.933 100 A HA -0.074 4.246 4.320 0.001 0.000 0.218 100 A C 2.419 180.036 177.584 0.056 0.000 1.175 100 A CA 1.941 54.025 52.037 0.078 0.000 0.628 100 A CB -0.498 18.529 19.000 0.045 0.000 0.814 100 A HN 0.265 nan 8.150 nan 0.000 0.444 101 A N -0.346 122.500 122.820 0.042 0.000 1.969 101 A HA 0.065 4.386 4.320 0.001 0.000 0.218 101 A C 2.061 179.662 177.584 0.028 0.000 1.169 101 A CA 1.988 54.042 52.037 0.028 0.000 0.635 101 A CB -0.738 18.275 19.000 0.021 0.000 0.810 101 A HN 1.207 nan 8.150 nan 0.000 0.445 102 V N -2.053 117.884 119.914 0.039 0.000 3.643 102 V HA 0.184 4.304 4.120 0.001 0.000 0.280 102 V C 0.806 176.914 176.094 0.024 0.000 1.351 102 V CA 0.382 62.700 62.300 0.029 0.000 1.073 102 V CB -0.883 30.959 31.823 0.031 0.000 0.863 102 V HN 0.506 nan 8.190 nan 0.000 0.436 103 S N 2.568 118.291 115.700 0.039 0.000 2.537 103 S HA 0.344 4.814 4.470 0.001 0.000 0.286 103 S C -0.896 173.691 174.600 -0.022 0.000 1.299 103 S CA -0.152 58.051 58.200 0.005 0.000 1.067 103 S CB 0.614 63.840 63.200 0.043 0.000 0.864 103 S HN 0.565 nan 8.310 nan 0.000 0.494 104 P HA 0.181 nan 4.420 nan 0.000 0.261 104 P C -0.203 177.067 177.300 -0.050 0.000 1.268 104 P CA -0.266 62.809 63.100 -0.042 0.000 0.833 104 P CB -0.024 31.649 31.700 -0.044 0.000 1.231 105 V N 3.417 123.287 119.914 -0.072 0.000 2.557 105 V HA -0.066 4.054 4.120 0.001 0.000 0.301 105 V C 1.951 178.027 176.094 -0.029 0.000 1.026 105 V CA 0.657 62.916 62.300 -0.068 0.000 1.137 105 V CB 0.398 32.163 31.823 -0.097 0.000 0.917 105 V HN 0.234 nan 8.190 nan 0.000 0.484 106 E N 3.785 123.971 120.200 -0.023 0.000 2.166 106 E HA -0.026 4.324 4.350 0.001 0.000 0.192 106 E C 0.899 177.498 176.600 -0.002 0.000 0.967 106 E CA 0.001 56.395 56.400 -0.010 0.000 0.840 106 E CB -0.116 29.578 29.700 -0.010 0.000 0.795 106 E HN 0.640 nan 8.360 nan 0.000 0.470 107 N N 1.771 120.469 118.700 -0.003 0.000 2.497 107 N HA -0.006 4.735 4.740 0.001 0.000 0.271 107 N C 0.854 176.372 175.510 0.014 0.000 1.142 107 N CA -0.001 53.052 53.050 0.005 0.000 0.965 107 N CB 2.159 40.648 38.487 0.004 0.000 1.077 107 N HN -0.082 nan 8.380 nan 0.000 0.462 108 V N 3.935 123.860 119.914 0.018 0.000 2.548 108 V HA -0.140 3.981 4.120 0.001 0.000 0.249 108 V C 1.520 177.631 176.094 0.029 0.000 1.055 108 V CA 1.628 63.943 62.300 0.024 0.000 1.065 108 V CB -0.277 31.560 31.823 0.023 0.000 0.681 108 V HN 0.680 nan 8.190 nan 0.000 0.462 109 D N -0.018 120.398 120.400 0.026 0.000 2.149 109 D HA -0.176 4.465 4.640 0.001 0.000 0.201 109 D C 2.047 178.369 176.300 0.037 0.000 0.972 109 D CA 1.674 55.691 54.000 0.029 0.000 0.835 109 D CB -0.050 40.764 40.800 0.023 0.000 0.966 109 D HN 0.828 nan 8.370 nan 0.000 0.476 110 E N 0.871 121.091 120.200 0.033 0.000 2.072 110 E HA -0.157 4.193 4.350 0.001 0.000 0.191 110 E C 2.289 178.934 176.600 0.075 0.000 0.985 110 E CA 0.542 56.966 56.400 0.041 0.000 0.801 110 E CB -0.438 29.271 29.700 0.014 0.000 0.750 110 E HN 0.117 nan 8.360 nan 0.000 0.452 111 L N 1.606 122.868 121.223 0.066 0.000 2.027 111 L HA -0.026 4.314 4.340 0.001 0.000 0.206 111 L C 2.514 179.459 176.870 0.124 0.000 1.074 111 L CA 2.121 57.025 54.840 0.107 0.000 0.745 111 L CB -0.758 41.342 42.059 0.069 0.000 0.898 111 L HN 0.221 nan 8.230 nan 0.000 0.433 112 A N -0.418 122.446 122.820 0.074 0.000 1.908 112 A HA -0.150 4.171 4.320 0.001 0.000 0.218 112 A C 2.447 180.064 177.584 0.055 0.000 1.181 112 A CA 1.982 54.051 52.037 0.054 0.000 0.627 112 A CB -1.197 17.824 19.000 0.035 0.000 0.818 112 A HN 0.591 nan 8.150 nan 0.000 0.445 113 A N -1.547 121.316 122.820 0.071 0.000 1.898 113 A HA -0.079 4.242 4.320 0.001 0.000 0.216 113 A C 2.146 179.784 177.584 0.090 0.000 1.181 113 A CA 1.658 53.735 52.037 0.066 0.000 0.620 113 A CB -0.826 18.213 19.000 0.065 0.000 0.819 113 A HN 0.732 nan 8.150 nan 0.000 0.442 114 Y N 0.649 120.950 120.300 0.002 0.000 2.128 114 Y HA -0.165 4.385 4.550 0.001 0.000 0.284 114 Y C 1.899 177.800 175.900 0.002 0.000 1.154 114 Y CA 1.901 60.002 58.100 0.002 0.000 1.149 114 Y CB -0.359 38.101 38.460 0.002 0.000 0.976 114 Y HN 0.206 nan 8.280 nan 0.000 0.505 115 L N -1.080 120.085 121.223 -0.097 0.000 2.217 115 L HA -0.167 4.173 4.340 0.001 0.000 0.211 115 L C 2.241 179.025 176.870 -0.144 0.000 1.107 115 L CA 1.414 56.143 54.840 -0.184 0.000 0.783 115 L CB -0.812 41.225 42.059 -0.036 0.000 0.919 115 L HN 0.196 nan 8.230 nan 0.000 0.442 116 T N -0.909 113.598 114.554 -0.079 0.000 2.708 116 T HA -0.255 4.095 4.350 0.001 0.000 0.266 116 T C 1.881 176.530 174.700 -0.085 0.000 1.037 116 T CA 1.370 63.434 62.100 -0.060 0.000 1.146 116 T CB -0.177 68.677 68.868 -0.024 0.000 0.865 116 T HN 0.319 nan 8.240 nan 0.000 0.435 117 Q N 0.516 120.252 119.800 -0.106 0.000 2.084 117 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 117 Q C 2.320 178.224 176.000 -0.160 0.000 0.978 117 Q CA 1.216 56.954 55.803 -0.108 0.000 0.844 117 Q CB -0.300 28.391 28.738 -0.079 0.000 0.898 117 Q HN 0.370 nan 8.270 nan 0.000 0.426 118 I N 0.751 121.148 120.570 -0.288 0.000 2.163 118 I HA -0.204 3.967 4.170 0.001 0.000 0.243 118 I C 2.471 178.497 176.117 -0.152 0.000 1.085 118 I CA 1.648 62.783 61.300 -0.276 0.000 1.347 118 I CB -1.787 35.962 38.000 -0.419 0.000 1.044 118 I HN 0.310 nan 8.210 nan 0.000 0.408 119 G N -0.147 108.574 108.800 -0.130 0.000 2.422 119 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 119 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 119 G C 1.579 176.443 174.900 -0.060 0.000 1.146 119 G CA 0.379 45.431 45.100 -0.079 0.000 0.769 119 G HN 0.453 nan 8.290 nan 0.000 0.547 120 Q N 0.666 120.430 119.800 -0.059 0.000 2.079 120 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 120 Q C 2.931 178.907 176.000 -0.040 0.000 0.974 120 Q CA 1.675 57.453 55.803 -0.042 0.000 0.840 120 Q CB -0.159 28.558 28.738 -0.035 0.000 0.898 120 Q HN 0.619 nan 8.270 nan 0.000 0.430 121 S N 0.186 115.856 115.700 -0.050 0.000 2.481 121 S HA 0.063 4.533 4.470 0.001 0.000 0.231 121 S C 1.978 176.556 174.600 -0.036 0.000 0.996 121 S CA 0.547 58.723 58.200 -0.039 0.000 0.942 121 S CB -0.025 63.150 63.200 -0.041 0.000 0.768 121 S HN 0.350 nan 8.310 nan 0.000 0.520 122 A N 1.098 123.892 122.820 -0.043 0.000 2.121 122 A HA 0.302 4.623 4.320 0.001 0.000 0.218 122 A C 0.945 178.514 177.584 -0.025 0.000 1.154 122 A CA 0.489 52.506 52.037 -0.034 0.000 0.679 122 A CB -0.388 18.588 19.000 -0.040 0.000 0.795 122 A HN 0.417 nan 8.150 nan 0.000 0.458 123 V N 2.073 121.972 119.914 -0.024 0.000 2.334 123 V HA 0.476 4.596 4.120 0.001 0.000 0.267 123 V C 0.147 176.232 176.094 -0.015 0.000 1.040 123 V CA 0.447 62.736 62.300 -0.019 0.000 0.866 123 V CB 0.297 32.109 31.823 -0.018 0.000 1.019 123 V HN 0.560 nan 8.190 nan 0.000 0.468 124 T N 0.263 114.809 114.554 -0.013 0.000 2.889 124 T HA 0.412 4.762 4.350 0.001 0.000 0.315 124 T C -0.343 174.352 174.700 -0.009 0.000 1.291 124 T CA -0.659 61.434 62.100 -0.010 0.000 1.028 124 T CB 1.729 70.591 68.868 -0.010 0.000 1.235 124 T HN 0.468 nan 8.240 nan 0.000 0.491 125 T N 2.418 116.967 114.554 -0.007 0.000 2.851 125 T HA 0.469 4.819 4.350 0.001 0.000 0.298 125 T C -0.010 174.687 174.700 -0.006 0.000 0.977 125 T CA -0.718 61.379 62.100 -0.006 0.000 1.126 125 T CB -0.432 68.433 68.868 -0.006 0.000 0.916 125 T HN 0.518 nan 8.240 nan 0.000 0.529 126 I N 4.854 125.421 120.570 -0.005 0.000 2.385 126 I HA 0.460 4.630 4.170 0.001 0.000 0.294 126 I C 0.178 176.293 176.117 -0.004 0.000 0.988 126 I CA -0.391 60.906 61.300 -0.004 0.000 1.265 126 I CB 1.551 39.548 38.000 -0.005 0.000 1.388 126 I HN 0.702 nan 8.210 nan 0.000 0.480 127 D N 4.570 124.968 120.400 -0.003 0.000 2.732 127 D HA 0.310 4.950 4.640 0.001 0.000 0.229 127 D C -0.668 175.631 176.300 -0.002 0.000 1.152 127 D CA -0.526 53.472 54.000 -0.003 0.000 0.854 127 D CB 3.077 43.875 40.800 -0.002 0.000 1.590 127 D HN 0.070 nan 8.370 nan 0.000 0.468 128 L N 2.358 123.580 121.223 -0.002 0.000 2.467 128 L HA 0.281 4.621 4.340 0.001 0.000 0.270 128 L C -2.037 174.833 176.870 -0.001 0.000 1.205 128 L CA -1.099 53.740 54.840 -0.001 0.000 0.828 128 L CB -0.351 41.707 42.059 -0.001 0.000 1.101 128 L HN 0.161 nan 8.230 nan 0.000 0.479 129 P HA 0.119 nan 4.420 nan 0.000 0.270 129 P C -1.290 176.010 177.300 -0.001 0.000 1.223 129 P CA -0.149 62.951 63.100 -0.001 0.000 0.785 129 P CB 0.312 32.012 31.700 -0.000 0.000 0.923 130 E N 2.498 122.697 120.200 -0.001 0.000 2.220 130 E HA 0.281 4.631 4.350 0.001 0.000 0.256 130 E C -0.780 175.820 176.600 -0.000 0.000 0.881 130 E CA -0.487 55.913 56.400 -0.001 0.000 0.766 130 E CB 0.780 30.479 29.700 -0.001 0.000 1.187 130 E HN 0.367 nan 8.360 nan 0.000 0.419 131 L N 1.784 123.007 121.223 -0.000 0.000 3.327 131 L HA 0.083 4.424 4.340 0.001 0.000 0.299 131 L C 1.241 178.110 176.870 -0.000 0.000 1.201 131 L CA 0.017 54.857 54.840 -0.000 0.000 1.059 131 L CB 1.197 43.256 42.059 -0.000 0.000 1.488 131 L HN 0.607 nan 8.230 nan 0.000 0.609 132 T N 0.000 114.554 114.554 -0.000 0.000 3.816 132 T HA 0.000 4.350 4.350 0.001 0.000 0.228 132 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 132 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 132 T HN 0.000 nan 8.240 nan 0.000 0.658