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 3lz0_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.585 177.584 0.002 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.001 19.000 0.002 0.000 0.831 15 K N 0.267 120.669 120.400 0.003 0.000 2.121 15 K HA 0.090 4.413 4.320 0.006 0.000 0.203 15 K C 0.859 177.462 176.600 0.004 0.000 1.041 15 K CA 1.704 57.993 56.287 0.004 0.000 0.969 15 K CB -0.729 31.774 32.500 0.005 0.000 0.799 15 K HN 1.060 nan 8.250 nan 0.000 0.456 16 T N 1.732 116.289 114.554 0.006 0.000 2.800 16 T HA 0.044 4.397 4.350 0.006 0.000 0.283 16 T C 1.054 175.758 174.700 0.007 0.000 0.999 16 T CA 0.031 62.136 62.100 0.008 0.000 1.176 16 T CB 0.498 69.371 68.868 0.009 0.000 0.973 16 T HN 0.113 nan 8.240 nan 0.000 0.519 17 R N 2.238 122.741 120.500 0.005 0.000 2.200 17 R HA -0.104 4.240 4.340 0.006 0.000 0.234 17 R C 2.614 178.918 176.300 0.007 0.000 1.127 17 R CA 1.327 57.425 56.100 -0.002 0.000 0.989 17 R CB -0.377 29.914 30.300 -0.014 0.000 0.869 17 R HN 0.689 nan 8.270 nan 0.000 0.459 18 S N 0.143 115.855 115.700 0.019 0.000 2.356 18 S HA -0.149 4.324 4.470 0.006 0.000 0.223 18 S C 1.971 176.585 174.600 0.023 0.000 1.032 18 S CA 1.419 59.639 58.200 0.032 0.000 1.005 18 S CB -0.173 63.051 63.200 0.039 0.000 0.867 18 S HN 0.275 nan 8.310 nan 0.000 0.449 19 S N 0.963 116.672 115.700 0.015 0.000 2.355 19 S HA -0.027 4.447 4.470 0.006 0.000 0.222 19 S C 1.936 176.539 174.600 0.005 0.000 1.031 19 S CA 0.827 59.033 58.200 0.010 0.000 0.993 19 S CB -0.171 63.033 63.200 0.007 0.000 0.859 19 S HN 0.393 nan 8.310 nan 0.000 0.453 20 R N 0.590 121.091 120.500 0.001 0.000 2.185 20 R HA -0.106 4.238 4.340 0.006 0.000 0.247 20 R C 1.938 178.234 176.300 -0.007 0.000 1.159 20 R CA 1.420 57.518 56.100 -0.004 0.000 0.988 20 R CB -0.273 30.022 30.300 -0.007 0.000 0.871 20 R HN 0.406 nan 8.270 nan 0.000 0.458 21 A N -0.161 122.657 122.820 -0.003 0.000 2.348 21 A HA 0.299 4.622 4.320 0.006 0.000 0.224 21 A C 1.039 178.621 177.584 -0.003 0.000 1.227 21 A CA 0.368 52.400 52.037 -0.008 0.000 0.885 21 A CB 0.338 19.335 19.000 -0.005 0.000 0.933 21 A HN 0.332 nan 8.150 nan 0.000 0.506 22 G N 0.070 108.874 108.800 0.005 0.000 2.370 22 G HA2 -0.187 3.777 3.960 0.006 0.000 0.293 22 G HA3 -0.187 3.777 3.960 0.006 0.000 0.293 22 G C -0.291 174.623 174.900 0.023 0.000 0.992 22 G CA 0.744 45.850 45.100 0.010 0.000 1.247 22 G HN 0.531 nan 8.290 nan 0.000 0.505 23 L N -0.631 120.617 121.223 0.041 0.000 2.371 23 L HA 0.443 4.786 4.340 0.006 0.000 0.262 23 L C 1.080 178.011 176.870 0.101 0.000 1.006 23 L CA -1.286 53.601 54.840 0.079 0.000 0.818 23 L CB 1.744 43.856 42.059 0.090 0.000 1.354 23 L HN 0.066 nan 8.230 nan 0.000 0.415 24 Q N 0.735 120.630 119.800 0.158 0.000 2.269 24 Q HA 0.153 4.496 4.340 0.006 0.000 0.201 24 Q C -0.154 175.908 176.000 0.103 0.000 0.946 24 Q CA 0.871 56.750 55.803 0.127 0.000 0.877 24 Q CB 0.138 28.960 28.738 0.140 0.000 0.963 24 Q HN 0.334 nan 8.270 nan 0.000 0.472 25 F N 2.708 122.667 119.950 0.016 0.000 2.399 25 F HA 0.215 4.745 4.527 0.005 0.000 0.342 25 F C -1.702 174.110 175.800 0.019 0.000 1.106 25 F CA -2.615 55.397 58.000 0.020 0.000 1.196 25 F CB 0.645 39.660 39.000 0.026 0.000 1.163 25 F HN -0.123 nan 8.300 nan 0.000 0.547 26 P HA 0.087 nan 4.420 nan 0.000 0.277 26 P C 0.475 177.841 177.300 0.110 0.000 1.354 26 P CA 0.067 63.209 63.100 0.071 0.000 0.891 26 P CB 0.749 32.460 31.700 0.019 0.000 1.058 27 V N 3.328 123.299 119.914 0.095 0.000 2.759 27 V HA -0.120 4.004 4.120 0.006 0.000 0.256 27 V C 2.596 178.740 176.094 0.084 0.000 1.080 27 V CA 2.338 64.687 62.300 0.081 0.000 1.101 27 V CB -1.460 30.387 31.823 0.039 0.000 0.698 27 V HN 0.547 nan 8.190 nan 0.000 0.477 28 G N -0.136 108.713 108.800 0.080 0.000 2.394 28 G HA2 -0.227 3.736 3.960 0.006 0.000 0.215 28 G HA3 -0.227 3.736 3.960 0.006 0.000 0.215 28 G C 1.715 176.693 174.900 0.130 0.000 1.165 28 G CA 0.736 45.899 45.100 0.106 0.000 0.784 28 G HN 0.414 nan 8.290 nan 0.000 0.535 29 R N -0.154 120.405 120.500 0.098 0.000 2.070 29 R HA -0.060 4.284 4.340 0.006 0.000 0.232 29 R C 2.666 179.033 176.300 0.112 0.000 1.138 29 R CA 1.575 57.729 56.100 0.090 0.000 0.936 29 R CB -0.583 29.759 30.300 0.071 0.000 0.839 29 R HN 0.200 nan 8.270 nan 0.000 0.429 30 V N 0.518 120.509 119.914 0.128 0.000 2.660 30 V HA -0.250 3.873 4.120 0.006 0.000 0.257 30 V C 2.010 178.196 176.094 0.153 0.000 1.088 30 V CA 2.101 64.475 62.300 0.124 0.000 1.106 30 V CB -0.821 31.075 31.823 0.121 0.000 0.686 30 V HN 0.448 nan 8.190 nan 0.000 0.481 31 H N 0.441 119.537 119.070 0.043 0.000 2.355 31 H HA -0.001 4.557 4.556 0.004 0.000 0.303 31 H C 2.434 177.789 175.328 0.044 0.000 1.061 31 H CA 1.953 58.023 56.048 0.037 0.000 1.368 31 H CB -0.073 29.710 29.762 0.035 0.000 1.412 31 H HN 0.290 nan 8.280 nan 0.000 0.523 32 R N 0.392 120.914 120.500 0.037 0.000 2.080 32 R HA -0.118 4.226 4.340 0.006 0.000 0.236 32 R C 2.169 178.471 176.300 0.004 0.000 1.137 32 R CA 1.878 57.965 56.100 -0.023 0.000 0.943 32 R CB -0.506 29.808 30.300 0.024 0.000 0.846 32 R HN 0.361 nan 8.270 nan 0.000 0.431 33 L N 0.873 122.128 121.223 0.052 0.000 1.990 33 L HA -0.244 4.100 4.340 0.006 0.000 0.213 33 L C 2.668 179.624 176.870 0.143 0.000 1.072 33 L CA 1.426 56.320 54.840 0.090 0.000 0.755 33 L CB -0.621 41.494 42.059 0.094 0.000 0.889 33 L HN 0.249 nan 8.230 nan 0.000 0.432 34 L N -0.794 120.484 121.223 0.092 0.000 2.187 34 L HA -0.214 4.129 4.340 0.006 0.000 0.213 34 L C 2.836 179.827 176.870 0.202 0.000 1.100 34 L CA 1.305 56.212 54.840 0.112 0.000 0.765 34 L CB -0.341 41.716 42.059 -0.003 0.000 0.904 34 L HN 0.193 nan 8.230 nan 0.000 0.437 35 R N -0.339 120.193 120.500 0.053 0.000 2.064 35 R HA 0.017 4.360 4.340 0.006 0.000 0.221 35 R C 0.895 177.211 176.300 0.025 0.000 1.136 35 R CA 0.421 56.529 56.100 0.013 0.000 0.980 35 R CB 0.047 30.291 30.300 -0.093 0.000 0.876 35 R HN 0.099 nan 8.270 nan 0.000 0.437 36 K N 1.015 121.427 120.400 0.020 0.000 3.358 36 K HA 0.064 4.388 4.320 0.006 0.000 0.297 36 K C 0.550 177.154 176.600 0.007 0.000 1.064 36 K CA 0.423 56.715 56.287 0.008 0.000 1.144 36 K CB 0.305 32.811 32.500 0.010 0.000 1.289 36 K HN 0.381 nan 8.250 nan 0.000 0.372 37 G N 0.791 109.575 108.800 -0.027 0.000 3.941 37 G HA2 -0.084 3.880 3.960 0.006 0.000 0.222 37 G HA3 -0.084 3.880 3.960 0.006 0.000 0.222 37 G C -0.156 174.372 174.900 -0.621 0.000 1.118 37 G CA -0.638 44.325 45.100 -0.228 0.000 0.880 37 G HN 0.354 nan 8.290 nan 0.000 0.546 38 N N -0.098 118.434 118.700 -0.280 0.000 2.696 38 N HA -0.188 4.555 4.740 0.006 0.000 0.256 38 N C 0.035 175.341 175.510 -0.340 0.000 1.031 38 N CA 1.148 54.056 53.050 -0.238 0.000 0.730 38 N CB -1.275 37.089 38.487 -0.204 0.000 0.894 38 N HN 0.578 nan 8.380 nan 0.000 0.544 39 Y N -0.846 119.448 120.300 -0.010 0.000 2.522 39 Y HA 0.483 5.036 4.550 0.005 0.000 0.277 39 Y C 1.408 177.302 175.900 -0.009 0.000 1.104 39 Y CA 0.765 58.860 58.100 -0.009 0.000 1.260 39 Y CB 0.708 39.163 38.460 -0.008 0.000 1.151 39 Y HN 0.425 nan 8.280 nan 0.000 0.539 40 A N -0.537 122.367 122.820 0.139 0.000 2.586 40 A HA 0.348 4.671 4.320 0.006 0.000 0.291 40 A C 0.358 177.970 177.584 0.046 0.000 1.062 40 A CA -0.648 51.432 52.037 0.071 0.000 0.666 40 A CB 0.653 19.695 19.000 0.069 0.000 1.281 40 A HN 0.014 nan 8.150 nan 0.000 0.421 41 E N 0.315 120.531 120.200 0.027 0.000 2.045 41 E HA -0.208 4.146 4.350 0.006 0.000 0.212 41 E C 0.230 176.843 176.600 0.022 0.000 1.039 41 E CA 1.490 57.901 56.400 0.017 0.000 0.860 41 E CB -0.058 29.650 29.700 0.014 0.000 0.776 41 E HN 0.540 nan 8.360 nan 0.000 0.467 42 R N -0.184 120.333 120.500 0.029 0.000 2.778 42 R HA 0.497 4.840 4.340 0.006 0.000 0.277 42 R C -0.885 175.442 176.300 0.044 0.000 0.977 42 R CA -0.545 55.574 56.100 0.032 0.000 0.950 42 R CB 2.353 32.671 30.300 0.030 0.000 1.165 42 R HN -0.124 nan 8.270 nan 0.000 0.474 43 V N 1.581 121.530 119.914 0.057 0.000 2.495 43 V HA 0.460 4.583 4.120 0.006 0.000 0.298 43 V C 0.794 176.957 176.094 0.114 0.000 1.031 43 V CA -0.793 61.558 62.300 0.085 0.000 0.871 43 V CB 1.739 33.623 31.823 0.102 0.000 0.988 43 V HN 0.971 nan 8.190 nan 0.000 0.432 44 G N 2.611 111.459 108.800 0.081 0.000 2.647 44 G HA2 0.389 4.352 3.960 0.006 0.000 0.271 44 G HA3 0.389 4.352 3.960 0.006 0.000 0.271 44 G C 0.814 175.760 174.900 0.076 0.000 1.300 44 G CA 0.310 45.449 45.100 0.065 0.000 0.997 44 G HN 1.093 nan 8.290 nan 0.000 0.533 45 A N -1.459 121.374 122.820 0.021 0.000 2.288 45 A HA 0.450 4.773 4.320 0.006 0.000 0.216 45 A C 2.128 179.685 177.584 -0.045 0.000 1.199 45 A CA 1.212 53.217 52.037 -0.054 0.000 0.891 45 A CB 0.219 19.182 19.000 -0.061 0.000 0.923 45 A HN 0.940 nan 8.150 nan 0.000 0.500 46 G N -0.517 108.287 108.800 0.006 0.000 2.539 46 G HA2 0.241 4.205 3.960 0.006 0.000 0.215 46 G HA3 0.241 4.205 3.960 0.006 0.000 0.215 46 G C 1.562 176.509 174.900 0.079 0.000 1.141 46 G CA 1.042 46.165 45.100 0.039 0.000 0.806 46 G HN 0.579 nan 8.290 nan 0.000 0.533 47 A N 1.965 124.815 122.820 0.050 0.000 1.883 47 A HA 0.033 4.357 4.320 0.006 0.000 0.217 47 A C 0.748 178.364 177.584 0.054 0.000 1.186 47 A CA 1.984 54.039 52.037 0.031 0.000 0.624 47 A CB -1.202 17.796 19.000 -0.004 0.000 0.822 47 A HN 0.351 nan 8.150 nan 0.000 0.444 48 P HA -0.129 nan 4.420 nan 0.000 0.214 48 P C 1.740 179.079 177.300 0.065 0.000 1.163 48 P CA 1.596 64.737 63.100 0.069 0.000 0.889 48 P CB -0.318 31.409 31.700 0.044 0.000 0.790 49 V N -1.037 118.905 119.914 0.046 0.000 2.231 49 V HA -0.309 3.815 4.120 0.006 0.000 0.248 49 V C 2.404 178.547 176.094 0.082 0.000 1.054 49 V CA 2.041 64.368 62.300 0.045 0.000 1.015 49 V CB -1.473 30.361 31.823 0.018 0.000 0.638 49 V HN 0.044 nan 8.190 nan 0.000 0.444 50 Y N -0.018 120.263 120.300 -0.032 0.000 2.030 50 Y HA -0.352 4.201 4.550 0.005 0.000 0.274 50 Y C 2.485 178.357 175.900 -0.048 0.000 1.153 50 Y CA 2.141 60.218 58.100 -0.040 0.000 1.115 50 Y CB -0.232 38.205 38.460 -0.038 0.000 0.969 50 Y HN 0.247 nan 8.280 nan 0.000 0.488 51 L N 0.914 122.283 121.223 0.243 0.000 2.043 51 L HA -0.208 4.135 4.340 0.006 0.000 0.212 51 L C 2.349 179.239 176.870 0.033 0.000 1.075 51 L CA 2.258 57.158 54.840 0.101 0.000 0.752 51 L CB -1.443 40.624 42.059 0.013 0.000 0.891 51 L HN 0.283 nan 8.230 nan 0.000 0.432 52 A N -0.672 122.172 122.820 0.040 0.000 1.972 52 A HA -0.039 4.285 4.320 0.006 0.000 0.219 52 A C 2.422 179.938 177.584 -0.114 0.000 1.169 52 A CA 1.801 53.847 52.037 0.015 0.000 0.635 52 A CB -1.026 18.039 19.000 0.107 0.000 0.810 52 A HN 0.638 nan 8.150 nan 0.000 0.446 53 A N -0.534 122.250 122.820 -0.060 0.000 1.872 53 A HA 0.083 4.407 4.320 0.006 0.000 0.214 53 A C 2.175 179.695 177.584 -0.108 0.000 1.187 53 A CA 1.527 53.508 52.037 -0.093 0.000 0.614 53 A CB -0.895 18.048 19.000 -0.095 0.000 0.826 53 A HN 0.406 nan 8.150 nan 0.000 0.442 54 V N 0.431 120.326 119.914 -0.032 0.000 2.332 54 V HA -0.277 3.847 4.120 0.006 0.000 0.248 54 V C 2.542 178.600 176.094 -0.060 0.000 1.055 54 V CA 1.859 64.181 62.300 0.036 0.000 1.038 54 V CB -0.993 30.902 31.823 0.121 0.000 0.651 54 V HN 0.541 nan 8.190 nan 0.000 0.450 55 L N -0.138 120.959 121.223 -0.211 0.000 2.013 55 L HA -0.281 4.063 4.340 0.006 0.000 0.212 55 L C 2.679 179.173 176.870 -0.627 0.000 1.073 55 L CA 2.302 56.904 54.840 -0.397 0.000 0.753 55 L CB -0.546 41.230 42.059 -0.473 0.000 0.890 55 L HN 0.424 nan 8.230 nan 0.000 0.432 56 E N -0.770 118.898 120.200 -0.887 0.000 2.058 56 E HA -0.303 4.051 4.350 0.006 0.000 0.194 56 E C 2.154 178.683 176.600 -0.117 0.000 0.997 56 E CA 1.554 57.621 56.400 -0.554 0.000 0.801 56 E CB -0.229 29.310 29.700 -0.268 0.000 0.746 56 E HN 0.425 nan 8.360 nan 0.000 0.450 57 Y N 1.302 121.499 120.300 -0.171 0.000 2.053 57 Y HA -0.281 4.272 4.550 0.005 0.000 0.277 57 Y C 1.857 177.719 175.900 -0.064 0.000 1.159 57 Y CA 2.030 60.077 58.100 -0.088 0.000 1.125 57 Y CB -0.613 37.800 38.460 -0.078 0.000 0.969 57 Y HN 0.036 nan 8.280 nan 0.000 0.492 58 L N -0.318 120.732 121.223 -0.287 0.000 2.017 58 L HA -0.212 4.131 4.340 0.006 0.000 0.208 58 L C 2.806 179.558 176.870 -0.196 0.000 1.073 58 L CA 2.071 56.708 54.840 -0.338 0.000 0.745 58 L CB -1.321 40.636 42.059 -0.169 0.000 0.894 58 L HN 0.424 nan 8.230 nan 0.000 0.432 59 T N -0.965 113.530 114.554 -0.099 0.000 2.788 59 T HA -0.185 4.169 4.350 0.006 0.000 0.268 59 T C 1.901 176.596 174.700 -0.009 0.000 1.044 59 T CA 1.334 63.438 62.100 0.006 0.000 1.139 59 T CB -0.158 68.814 68.868 0.173 0.000 0.867 59 T HN 0.333 nan 8.240 nan 0.000 0.454 60 A N 1.551 124.355 122.820 -0.028 0.000 1.845 60 A HA -0.048 4.275 4.320 0.006 0.000 0.215 60 A C 2.268 179.799 177.584 -0.089 0.000 1.195 60 A CA 2.192 54.213 52.037 -0.026 0.000 0.616 60 A CB -1.305 17.699 19.000 0.006 0.000 0.832 60 A HN 0.634 nan 8.150 nan 0.000 0.443 61 E N 0.115 120.184 120.200 -0.218 0.000 2.169 61 E HA -0.216 4.137 4.350 0.006 0.000 0.202 61 E C 1.636 178.149 176.600 -0.145 0.000 1.016 61 E CA 1.980 58.228 56.400 -0.253 0.000 0.817 61 E CB -0.352 29.025 29.700 -0.538 0.000 0.736 61 E HN 0.675 nan 8.360 nan 0.000 0.462 62 I N -0.677 119.822 120.570 -0.119 0.000 2.270 62 I HA -0.177 3.997 4.170 0.006 0.000 0.239 62 I C 2.259 178.357 176.117 -0.031 0.000 1.080 62 I CA 0.514 61.776 61.300 -0.064 0.000 1.383 62 I CB -0.243 37.728 38.000 -0.048 0.000 1.097 62 I HN 0.102 nan 8.210 nan 0.000 0.420 63 L N 0.771 121.983 121.223 -0.018 0.000 2.089 63 L HA -0.282 4.061 4.340 0.006 0.000 0.213 63 L C 2.554 179.418 176.870 -0.010 0.000 1.079 63 L CA 1.421 56.260 54.840 -0.002 0.000 0.758 63 L CB -0.624 41.442 42.059 0.012 0.000 0.891 63 L HN 0.301 nan 8.230 nan 0.000 0.433 64 E N 0.882 121.071 120.200 -0.020 0.000 2.021 64 E HA -0.232 4.121 4.350 0.006 0.000 0.200 64 E C 2.051 178.638 176.600 -0.021 0.000 1.015 64 E CA 1.786 58.175 56.400 -0.019 0.000 0.824 64 E CB -0.443 29.243 29.700 -0.022 0.000 0.762 64 E HN 0.406 nan 8.360 nan 0.000 0.454 65 L N -0.017 121.192 121.223 -0.023 0.000 2.191 65 L HA -0.066 4.278 4.340 0.006 0.000 0.212 65 L C 2.446 179.308 176.870 -0.014 0.000 1.103 65 L CA 1.019 55.847 54.840 -0.019 0.000 0.769 65 L CB -0.529 41.520 42.059 -0.018 0.000 0.908 65 L HN 0.215 nan 8.230 nan 0.000 0.438 66 A N 0.485 123.301 122.820 -0.008 0.000 1.854 66 A HA -0.058 4.266 4.320 0.006 0.000 0.214 66 A C 2.482 180.040 177.584 -0.044 0.000 1.192 66 A CA 1.468 53.510 52.037 0.008 0.000 0.611 66 A CB -1.391 17.630 19.000 0.035 0.000 0.832 66 A HN 0.381 nan 8.150 nan 0.000 0.442 67 G N 0.311 109.083 108.800 -0.047 0.000 2.505 67 G HA2 -0.350 3.614 3.960 0.006 0.000 0.220 67 G HA3 -0.350 3.614 3.960 0.006 0.000 0.220 67 G C 1.363 176.206 174.900 -0.096 0.000 1.145 67 G CA 1.369 46.424 45.100 -0.075 0.000 0.761 67 G HN 0.536 nan 8.290 nan 0.000 0.571 68 N N 1.147 119.807 118.700 -0.066 0.000 2.188 68 N HA -0.027 4.716 4.740 0.006 0.000 0.184 68 N C 2.441 177.902 175.510 -0.082 0.000 1.018 68 N CA 1.248 54.262 53.050 -0.060 0.000 0.858 68 N CB -0.540 37.926 38.487 -0.035 0.000 0.989 68 N HN 0.347 nan 8.380 nan 0.000 0.426 69 A N 0.876 123.642 122.820 -0.089 0.000 1.930 69 A HA 0.110 4.433 4.320 0.006 0.000 0.217 69 A C 2.343 179.768 177.584 -0.265 0.000 1.175 69 A CA 1.687 53.671 52.037 -0.088 0.000 0.627 69 A CB -0.736 18.262 19.000 -0.003 0.000 0.815 69 A HN 0.294 nan 8.150 nan 0.000 0.443 70 A N -0.210 122.310 122.820 -0.500 0.000 1.902 70 A HA -0.166 4.157 4.320 0.006 0.000 0.217 70 A C 2.281 179.655 177.584 -0.350 0.000 1.181 70 A CA 1.648 53.173 52.037 -0.854 0.000 0.623 70 A CB -0.540 18.089 19.000 -0.618 0.000 0.818 70 A HN 0.516 nan 8.150 nan 0.000 0.443 71 R N 0.076 120.458 120.500 -0.198 0.000 2.080 71 R HA -0.191 4.153 4.340 0.006 0.000 0.236 71 R C 1.479 177.736 176.300 -0.072 0.000 1.137 71 R CA 2.145 58.182 56.100 -0.104 0.000 0.943 71 R CB -0.630 29.626 30.300 -0.072 0.000 0.846 71 R HN 0.519 nan 8.270 nan 0.000 0.431 72 D N 0.601 120.962 120.400 -0.064 0.000 2.149 72 D HA -0.163 4.480 4.640 0.006 0.000 0.198 72 D C 0.901 177.191 176.300 -0.018 0.000 0.990 72 D CA 1.044 55.025 54.000 -0.032 0.000 0.839 72 D CB -0.649 40.139 40.800 -0.020 0.000 0.948 72 D HN 0.372 nan 8.370 nan 0.000 0.460 73 N N 0.988 119.674 118.700 -0.023 0.000 2.416 73 N HA -0.006 4.737 4.740 0.006 0.000 0.215 73 N C -0.386 175.135 175.510 0.020 0.000 1.208 73 N CA 0.061 53.129 53.050 0.029 0.000 0.834 73 N CB 0.211 38.776 38.487 0.130 0.000 1.072 73 N HN 0.120 nan 8.380 nan 0.000 0.472 74 K N 0.380 120.774 120.400 -0.010 0.000 3.071 74 K HA -0.211 4.112 4.320 0.006 0.000 0.262 74 K C -0.725 175.873 176.600 -0.003 0.000 0.977 74 K CA 0.906 57.188 56.287 -0.007 0.000 0.721 74 K CB -1.180 31.323 32.500 0.004 0.000 1.293 74 K HN 0.315 nan 8.250 nan 0.000 0.475 75 K N -0.777 119.608 120.400 -0.025 0.000 2.422 75 K HA 0.255 4.578 4.320 0.006 0.000 0.251 75 K C 0.630 177.215 176.600 -0.026 0.000 0.933 75 K CA -0.789 55.498 56.287 0.001 0.000 0.798 75 K CB 1.741 34.290 32.500 0.082 0.000 1.238 75 K HN -0.070 nan 8.250 nan 0.000 0.428 76 T N 1.138 115.694 114.554 0.002 0.000 2.915 76 T HA -0.043 4.310 4.350 0.006 0.000 0.269 76 T C 0.454 175.160 174.700 0.009 0.000 1.071 76 T CA 1.163 63.263 62.100 0.000 0.000 1.132 76 T CB 0.025 68.898 68.868 0.009 0.000 0.878 76 T HN 0.261 nan 8.240 nan 0.000 0.479 77 R N 0.753 121.278 120.500 0.041 0.000 2.476 77 R HA 0.437 4.781 4.340 0.006 0.000 0.305 77 R C -0.890 175.500 176.300 0.150 0.000 0.965 77 R CA -0.534 55.606 56.100 0.067 0.000 0.867 77 R CB 1.485 31.820 30.300 0.059 0.000 1.176 77 R HN 0.248 nan 8.270 nan 0.000 0.447 78 I N 6.350 127.004 120.570 0.139 0.000 2.576 78 I HA 0.071 4.245 4.170 0.006 0.000 0.288 78 I C 0.859 177.101 176.117 0.209 0.000 1.126 78 I CA 0.370 61.829 61.300 0.265 0.000 1.362 78 I CB -0.217 37.857 38.000 0.123 0.000 1.419 78 I HN 0.475 nan 8.210 nan 0.000 0.533 79 I N 5.163 125.846 120.570 0.188 0.000 2.707 79 I HA 0.440 4.613 4.170 0.006 0.000 0.309 79 I C -2.108 173.921 176.117 -0.147 0.000 1.001 79 I CA -2.461 58.789 61.300 -0.083 0.000 1.129 79 I CB 1.644 39.522 38.000 -0.202 0.000 1.308 79 I HN 0.161 nan 8.210 nan 0.000 0.466 80 P HA -0.176 nan 4.420 nan 0.000 0.217 80 P C 1.486 178.741 177.300 -0.074 0.000 1.148 80 P CA 1.440 64.506 63.100 -0.056 0.000 0.828 80 P CB -0.049 31.627 31.700 -0.041 0.000 0.783 81 R N -0.194 120.215 120.500 -0.153 0.000 2.113 81 R HA -0.235 4.108 4.340 0.006 0.000 0.244 81 R C 2.100 178.377 176.300 -0.039 0.000 1.142 81 R CA 2.000 58.026 56.100 -0.124 0.000 0.953 81 R CB -1.345 28.841 30.300 -0.191 0.000 0.860 81 R HN 0.330 nan 8.270 nan 0.000 0.438 82 H N -0.515 118.554 119.070 -0.001 0.000 2.387 82 H HA -0.094 4.466 4.556 0.006 0.000 0.299 82 H C 1.997 177.323 175.328 -0.003 0.000 1.099 82 H CA 1.402 57.449 56.048 -0.002 0.000 1.315 82 H CB -0.047 29.714 29.762 -0.002 0.000 1.380 82 H HN 0.195 nan 8.280 nan 0.000 0.513 83 L N 0.205 121.489 121.223 0.102 0.000 2.109 83 L HA -0.165 4.179 4.340 0.006 0.000 0.207 83 L C 2.674 179.565 176.870 0.035 0.000 1.086 83 L CA 0.895 55.769 54.840 0.055 0.000 0.760 83 L CB -0.231 41.848 42.059 0.034 0.000 0.910 83 L HN 0.253 nan 8.230 nan 0.000 0.437 84 Q N 0.944 120.758 119.800 0.025 0.000 1.967 84 Q HA -0.186 4.157 4.340 0.006 0.000 0.202 84 Q C 2.201 178.214 176.000 0.021 0.000 0.985 84 Q CA 1.833 57.644 55.803 0.014 0.000 0.839 84 Q CB -0.516 28.223 28.738 0.002 0.000 0.906 84 Q HN 0.368 nan 8.270 nan 0.000 0.423 85 L N 0.304 121.546 121.223 0.033 0.000 2.010 85 L HA -0.334 4.009 4.340 0.006 0.000 0.219 85 L C 2.478 179.365 176.870 0.028 0.000 1.077 85 L CA 1.531 56.392 54.840 0.037 0.000 0.773 85 L CB -1.295 40.800 42.059 0.061 0.000 0.892 85 L HN 0.429 nan 8.230 nan 0.000 0.436 86 A N 0.170 123.010 122.820 0.033 0.000 1.842 86 A HA -0.214 4.109 4.320 0.006 0.000 0.217 86 A C 2.300 179.888 177.584 0.007 0.000 1.206 86 A CA 2.556 54.603 52.037 0.017 0.000 0.630 86 A CB -1.145 17.866 19.000 0.018 0.000 0.839 86 A HN 0.213 nan 8.150 nan 0.000 0.447 87 V N 0.590 120.508 119.914 0.007 0.000 2.282 87 V HA -0.284 3.840 4.120 0.006 0.000 0.249 87 V C 2.515 178.610 176.094 0.002 0.000 1.057 87 V CA 2.279 64.579 62.300 0.001 0.000 1.032 87 V CB -1.007 30.817 31.823 0.002 0.000 0.645 87 V HN 0.542 nan 8.190 nan 0.000 0.447 88 R N 0.148 120.651 120.500 0.006 0.000 2.276 88 R HA 0.091 4.435 4.340 0.006 0.000 0.196 88 R C 1.659 177.962 176.300 0.005 0.000 0.961 88 R CA 0.354 56.458 56.100 0.005 0.000 1.024 88 R CB -0.497 29.807 30.300 0.006 0.000 0.940 88 R HN 0.539 nan 8.270 nan 0.000 0.480 89 N N 1.422 120.125 118.700 0.006 0.000 2.376 89 N HA -0.094 4.649 4.740 0.006 0.000 0.177 89 N C -0.118 175.394 175.510 0.003 0.000 1.024 89 N CA 0.721 53.775 53.050 0.006 0.000 0.893 89 N CB 0.019 38.510 38.487 0.007 0.000 0.980 89 N HN 0.217 nan 8.380 nan 0.000 0.439 90 D N 1.350 121.751 120.400 0.001 0.000 2.422 90 D HA 0.034 4.678 4.640 0.006 0.000 0.227 90 D C 1.115 177.416 176.300 0.002 0.000 1.190 90 D CA -0.111 53.889 54.000 -0.000 0.000 0.905 90 D CB 0.690 41.486 40.800 -0.006 0.000 1.034 90 D HN 0.025 nan 8.370 nan 0.000 0.507 91 E N 2.536 122.738 120.200 0.004 0.000 2.181 91 E HA -0.384 3.969 4.350 0.006 0.000 0.225 91 E C 1.088 177.692 176.600 0.006 0.000 1.073 91 E CA 1.841 58.244 56.400 0.006 0.000 0.916 91 E CB 0.243 29.948 29.700 0.008 0.000 0.793 91 E HN 0.673 nan 8.360 nan 0.000 0.472 92 E N -0.115 120.090 120.200 0.008 0.000 2.046 92 E HA -0.136 4.217 4.350 0.006 0.000 0.190 92 E C 2.415 179.018 176.600 0.005 0.000 0.982 92 E CA 0.645 57.051 56.400 0.011 0.000 0.800 92 E CB -0.083 29.628 29.700 0.019 0.000 0.756 92 E HN 0.307 nan 8.360 nan 0.000 0.449 93 L N 1.237 122.458 121.223 -0.004 0.000 2.012 93 L HA -0.241 4.102 4.340 0.006 0.000 0.210 93 L C 2.402 179.269 176.870 -0.005 0.000 1.073 93 L CA 1.394 56.226 54.840 -0.013 0.000 0.748 93 L CB -0.462 41.582 42.059 -0.024 0.000 0.891 93 L HN 0.201 nan 8.230 nan 0.000 0.431 94 N N 0.205 118.903 118.700 -0.002 0.000 2.334 94 N HA -0.273 4.470 4.740 0.006 0.000 0.187 94 N C 1.753 177.265 175.510 0.003 0.000 1.016 94 N CA 1.481 54.531 53.050 0.001 0.000 0.879 94 N CB 0.011 38.499 38.487 0.003 0.000 0.965 94 N HN 0.230 nan 8.380 nan 0.000 0.438 95 K N -0.549 119.853 120.400 0.004 0.000 2.141 95 K HA -0.002 4.322 4.320 0.006 0.000 0.202 95 K C 1.832 178.436 176.600 0.007 0.000 1.045 95 K CA 0.259 56.550 56.287 0.006 0.000 0.971 95 K CB -0.241 32.264 32.500 0.008 0.000 0.795 95 K HN 0.154 nan 8.250 nan 0.000 0.459 96 L N 1.769 122.995 121.223 0.007 0.000 2.064 96 L HA -0.159 4.184 4.340 0.006 0.000 0.216 96 L C 1.226 178.099 176.870 0.005 0.000 1.077 96 L CA 1.758 56.602 54.840 0.006 0.000 0.766 96 L CB -0.173 41.888 42.059 0.004 0.000 0.890 96 L HN 0.206 nan 8.230 nan 0.000 0.435 97 L N -1.151 120.074 121.223 0.003 0.000 3.108 97 L HA 0.302 4.645 4.340 0.006 0.000 0.251 97 L C 1.713 178.586 176.870 0.004 0.000 1.315 97 L CA 0.269 55.112 54.840 0.004 0.000 1.048 97 L CB -0.517 41.543 42.059 0.002 0.000 1.432 97 L HN 0.216 nan 8.230 nan 0.000 0.543 98 G N 0.321 109.124 108.800 0.005 0.000 2.484 98 G HA2 -0.095 3.869 3.960 0.006 0.000 0.218 98 G HA3 -0.095 3.869 3.960 0.006 0.000 0.218 98 G C 1.235 176.137 174.900 0.005 0.000 1.130 98 G CA -0.012 45.091 45.100 0.005 0.000 0.784 98 G HN 0.337 nan 8.290 nan 0.000 0.543 99 R N 0.243 120.747 120.500 0.006 0.000 3.130 99 R HA 0.405 4.748 4.340 0.006 0.000 0.348 99 R C -1.165 175.139 176.300 0.006 0.000 1.241 99 R CA -0.047 56.057 56.100 0.006 0.000 1.141 99 R CB 0.964 31.268 30.300 0.006 0.000 1.453 99 R HN 0.131 nan 8.270 nan 0.000 0.590 100 V N 0.099 120.017 119.914 0.005 0.000 2.925 100 V HA 0.382 4.505 4.120 0.006 0.000 0.311 100 V C -0.128 175.969 176.094 0.004 0.000 1.104 100 V CA -0.669 61.635 62.300 0.006 0.000 0.954 100 V CB 2.688 34.515 31.823 0.007 0.000 1.022 100 V HN 0.157 nan 8.190 nan 0.000 0.427 101 T N 4.428 118.984 114.554 0.004 0.000 2.829 101 T HA 0.652 5.005 4.350 0.006 0.000 0.280 101 T C -0.477 174.224 174.700 0.002 0.000 0.999 101 T CA -0.186 61.916 62.100 0.002 0.000 0.983 101 T CB 1.207 70.076 68.868 0.002 0.000 0.968 101 T HN 0.401 nan 8.240 nan 0.000 0.446 102 I N 2.833 123.403 120.570 -0.000 0.000 2.330 102 I HA 0.409 4.583 4.170 0.006 0.000 0.286 102 I C 0.895 177.008 176.117 -0.005 0.000 1.025 102 I CA -0.921 60.378 61.300 -0.001 0.000 1.197 102 I CB 0.966 38.966 38.000 -0.002 0.000 1.358 102 I HN 0.738 nan 8.210 nan 0.000 0.467 103 A N 6.421 129.238 122.820 -0.005 0.000 2.600 103 A HA -0.087 4.237 4.320 0.006 0.000 0.253 103 A C 1.144 178.719 177.584 -0.015 0.000 0.997 103 A CA 0.435 52.467 52.037 -0.008 0.000 0.820 103 A CB -0.028 18.968 19.000 -0.006 0.000 0.888 103 A HN 0.883 nan 8.150 nan 0.000 0.508 104 Q N 0.249 120.038 119.800 -0.018 0.000 2.305 104 Q HA -0.275 4.068 4.340 0.006 0.000 0.203 104 Q C 1.420 177.400 176.000 -0.034 0.000 0.663 104 Q CA 2.055 57.842 55.803 -0.027 0.000 1.389 104 Q CB -2.386 26.332 28.738 -0.034 0.000 1.566 104 Q HN 1.535 nan 8.270 nan 0.000 0.755 105 G N 0.342 109.127 108.800 -0.025 0.000 2.631 105 G HA2 -0.005 3.958 3.960 0.006 0.000 0.219 105 G HA3 -0.005 3.958 3.960 0.006 0.000 0.219 105 G C 0.962 175.849 174.900 -0.021 0.000 1.214 105 G CA 1.982 47.069 45.100 -0.022 0.000 0.785 105 G HN 1.339 nan 8.290 nan 0.000 0.596 106 G N -1.845 106.945 108.800 -0.016 0.000 2.725 106 G HA2 0.233 4.196 3.960 0.006 0.000 0.220 106 G HA3 0.233 4.196 3.960 0.006 0.000 0.220 106 G C -0.102 174.794 174.900 -0.007 0.000 1.357 106 G CA 0.495 45.588 45.100 -0.012 0.000 0.866 106 G HN 1.853 nan 8.290 nan 0.000 0.548 107 V N -2.222 117.690 119.914 -0.004 0.000 3.113 107 V HA 0.865 4.989 4.120 0.006 0.000 0.316 107 V C 0.800 176.895 176.094 0.002 0.000 1.125 107 V CA -1.319 60.980 62.300 -0.000 0.000 1.026 107 V CB 1.712 33.535 31.823 -0.000 0.000 1.080 107 V HN 1.085 nan 8.190 nan 0.000 0.444 108 L N 2.062 123.288 121.223 0.004 0.000 2.416 108 L HA 0.383 4.726 4.340 0.006 0.000 0.272 108 L C -2.057 174.816 176.870 0.005 0.000 1.161 108 L CA -1.304 53.540 54.840 0.006 0.000 0.845 108 L CB 0.687 42.749 42.059 0.007 0.000 1.119 108 L HN 0.565 nan 8.230 nan 0.000 0.464 109 P HA 0.111 nan 4.420 nan 0.000 0.269 109 P C -1.005 176.298 177.300 0.005 0.000 1.252 109 P CA 0.095 63.198 63.100 0.005 0.000 0.780 109 P CB 0.267 31.971 31.700 0.007 0.000 0.829 110 N N 3.854 122.556 118.700 0.004 0.000 2.542 110 N HA 0.313 5.057 4.740 0.006 0.000 0.288 110 N C -1.740 173.772 175.510 0.003 0.000 1.115 110 N CA -0.406 52.646 53.050 0.004 0.000 0.924 110 N CB 0.944 39.433 38.487 0.004 0.000 1.526 110 N HN 0.109 nan 8.380 nan 0.000 0.515 111 I N 2.359 122.930 120.570 0.003 0.000 2.406 111 I HA 0.276 4.449 4.170 0.006 0.000 0.290 111 I C 0.291 176.410 176.117 0.002 0.000 0.999 111 I CA -0.857 60.445 61.300 0.002 0.000 1.124 111 I CB 1.817 39.818 38.000 0.002 0.000 1.289 111 I HN 0.308 nan 8.210 nan 0.000 0.441 112 Q N 3.242 123.043 119.800 0.002 0.000 2.395 112 Q HA 0.118 4.462 4.340 0.006 0.000 0.271 112 Q C 1.083 177.084 176.000 0.002 0.000 1.026 112 Q CA 0.131 55.935 55.803 0.002 0.000 0.900 112 Q CB 1.148 29.887 28.738 0.002 0.000 1.266 112 Q HN 0.699 nan 8.270 nan 0.000 0.430 113 S N 1.292 116.993 115.700 0.002 0.000 2.365 113 S HA -0.166 4.308 4.470 0.006 0.000 0.221 113 S C 1.858 176.459 174.600 0.002 0.000 1.037 113 S CA 1.830 60.031 58.200 0.002 0.000 1.060 113 S CB -0.448 62.754 63.200 0.002 0.000 0.974 113 S HN 0.652 nan 8.310 nan 0.000 0.427 114 V N 1.118 121.033 119.914 0.001 0.000 3.140 114 V HA -0.066 4.058 4.120 0.006 0.000 0.269 114 V C 1.514 177.609 176.094 0.001 0.000 1.149 114 V CA 1.331 63.632 62.300 0.001 0.000 1.162 114 V CB -1.325 30.499 31.823 0.001 0.000 0.756 114 V HN 0.434 nan 8.190 nan 0.000 0.523 115 L N -0.926 120.298 121.223 0.001 0.000 2.585 115 L HA 0.358 4.701 4.340 0.006 0.000 0.226 115 L C 0.825 177.696 176.870 0.001 0.000 1.113 115 L CA 0.070 54.911 54.840 0.001 0.000 0.876 115 L CB -0.169 41.890 42.059 0.001 0.000 1.072 115 L HN 0.244 nan 8.230 nan 0.000 0.468 116 L N 2.428 123.652 121.223 0.001 0.000 2.349 116 L HA 0.286 4.630 4.340 0.006 0.000 0.275 116 L C -1.581 175.289 176.870 0.001 0.000 1.115 116 L CA -1.793 53.048 54.840 0.001 0.000 0.820 116 L CB 0.418 42.478 42.059 0.002 0.000 1.135 116 L HN -0.077 nan 8.230 nan 0.000 0.445 117 P HA 0.120 nan 4.420 nan 0.000 0.269 117 P C -1.151 176.150 177.300 0.001 0.000 1.215 117 P CA -0.375 62.725 63.100 0.001 0.000 0.780 117 P CB 0.609 32.309 31.700 0.001 0.000 0.898 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.323 4.320 0.006 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543