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 3i1m_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 K N 0.257 120.662 120.400 0.009 0.000 5.898 2 K HA -0.193 4.127 4.320 -0.000 0.000 0.595 2 K C 0.802 177.404 176.600 0.003 0.000 1.356 2 K CA 0.825 57.116 56.287 0.006 0.000 1.535 2 K CB -0.708 31.796 32.500 0.005 0.000 1.834 2 K HN 0.766 nan 8.250 nan 0.000 0.372 3 Q N 1.085 120.887 119.800 0.004 0.000 2.165 3 Q HA -0.287 4.053 4.340 -0.000 0.000 0.215 3 Q C 1.738 177.738 176.000 0.000 0.000 1.010 3 Q CA 2.830 58.635 55.803 0.003 0.000 0.896 3 Q CB -0.277 28.463 28.738 0.004 0.000 0.956 3 Q HN 0.636 nan 8.270 nan 0.000 0.413 4 S N -1.677 114.022 115.700 -0.000 0.000 2.348 4 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 4 S C 1.753 176.350 174.600 -0.006 0.000 1.033 4 S CA 1.475 59.673 58.200 -0.002 0.000 1.010 4 S CB -0.172 63.027 63.200 -0.002 0.000 0.891 4 S HN 0.403 nan 8.310 nan 0.000 0.442 5 M N 1.259 120.856 119.600 -0.006 0.000 2.267 5 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 5 M C 1.991 178.282 176.300 -0.015 0.000 1.063 5 M CA 1.437 56.730 55.300 -0.011 0.000 1.090 5 M CB -1.099 31.496 32.600 -0.009 0.000 1.392 5 M HN 0.410 nan 8.290 nan 0.000 0.422 6 K N 0.252 120.645 120.400 -0.011 0.000 1.991 6 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 6 K C 1.966 178.557 176.600 -0.014 0.000 1.038 6 K CA 1.375 57.654 56.287 -0.012 0.000 0.943 6 K CB -0.200 32.298 32.500 -0.004 0.000 0.736 6 K HN 0.144 nan 8.250 nan 0.000 0.440 7 A N 1.440 124.255 122.820 -0.008 0.000 2.032 7 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 7 A C 2.037 179.615 177.584 -0.011 0.000 1.165 7 A CA 1.611 53.644 52.037 -0.007 0.000 0.645 7 A CB -0.614 18.384 19.000 -0.003 0.000 0.807 7 A HN 0.383 nan 8.150 nan 0.000 0.453 8 R N -0.951 119.541 120.500 -0.014 0.000 2.119 8 R HA -0.225 4.115 4.340 -0.000 0.000 0.246 8 R C 2.200 178.484 176.300 -0.026 0.000 1.146 8 R CA 1.863 57.951 56.100 -0.019 0.000 0.962 8 R CB -0.253 30.033 30.300 -0.022 0.000 0.863 8 R HN 0.695 nan 8.270 nan 0.000 0.442 9 E N -0.015 120.166 120.200 -0.031 0.000 2.204 9 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 9 E C 1.725 178.306 176.600 -0.032 0.000 0.989 9 E CA 0.723 57.098 56.400 -0.042 0.000 0.824 9 E CB 0.239 29.907 29.700 -0.054 0.000 0.756 9 E HN 0.081 nan 8.360 nan 0.000 0.477 10 V N 0.835 120.737 119.914 -0.020 0.000 2.515 10 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 10 V C 2.302 178.392 176.094 -0.006 0.000 1.058 10 V CA 1.891 64.184 62.300 -0.011 0.000 1.064 10 V CB -0.413 31.407 31.823 -0.005 0.000 0.675 10 V HN 0.224 nan 8.190 nan 0.000 0.461 11 K N -0.069 120.327 120.400 -0.007 0.000 2.228 11 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 11 K C 2.367 178.966 176.600 -0.002 0.000 1.051 11 K CA 0.633 56.921 56.287 0.001 0.000 0.960 11 K CB 0.053 32.554 32.500 0.002 0.000 0.743 11 K HN 0.369 nan 8.250 nan 0.000 0.458 12 R N 0.000 120.488 120.500 -0.019 0.000 2.062 12 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 12 R C 2.244 178.526 176.300 -0.031 0.000 1.128 12 R CA 1.062 57.141 56.100 -0.035 0.000 0.960 12 R CB -0.294 29.974 30.300 -0.055 0.000 0.855 12 R HN 0.012 nan 8.270 nan 0.000 0.432 13 V N 1.356 121.255 119.914 -0.026 0.000 2.407 13 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 13 V C 2.394 178.490 176.094 0.003 0.000 1.055 13 V CA 1.892 64.182 62.300 -0.016 0.000 1.049 13 V CB -0.562 31.252 31.823 -0.016 0.000 0.662 13 V HN 0.395 nan 8.190 nan 0.000 0.455 14 A N -0.028 122.797 122.820 0.008 0.000 1.834 14 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 14 A C 2.166 179.774 177.584 0.041 0.000 1.203 14 A CA 2.073 54.121 52.037 0.020 0.000 0.621 14 A CB -0.809 18.202 19.000 0.018 0.000 0.841 14 A HN 0.442 nan 8.150 nan 0.000 0.446 15 L N -0.546 120.710 121.223 0.055 0.000 2.021 15 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 15 L C 3.011 179.960 176.870 0.131 0.000 1.074 15 L CA 1.346 56.255 54.840 0.115 0.000 0.760 15 L CB -0.669 41.450 42.059 0.100 0.000 0.889 15 L HN 0.489 nan 8.230 nan 0.000 0.433 16 A N 0.460 123.315 122.820 0.058 0.000 2.148 16 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 16 A C 1.651 179.323 177.584 0.147 0.000 1.161 16 A CA 2.425 54.497 52.037 0.057 0.000 0.662 16 A CB -0.653 18.344 19.000 -0.005 0.000 0.799 16 A HN 0.743 nan 8.150 nan 0.000 0.466 17 D N -1.898 118.569 120.400 0.112 0.000 2.470 17 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 17 D C 1.571 177.910 176.300 0.065 0.000 1.054 17 D CA 0.564 54.621 54.000 0.096 0.000 0.896 17 D CB -0.424 40.407 40.800 0.053 0.000 1.118 17 D HN 0.376 nan 8.370 nan 0.000 0.497 18 K N -0.048 120.374 120.400 0.037 0.000 2.034 18 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 18 K C 1.490 177.998 176.600 -0.154 0.000 1.051 18 K CA 1.707 57.943 56.287 -0.085 0.000 0.931 18 K CB -0.417 32.013 32.500 -0.118 0.000 0.715 18 K HN 0.243 nan 8.250 nan 0.000 0.446 19 Y N -0.572 119.789 120.300 0.102 0.000 2.259 19 Y HA 0.107 4.657 4.550 -0.000 0.000 0.285 19 Y C 1.105 177.098 175.900 0.155 0.000 1.130 19 Y CA -0.272 57.905 58.100 0.129 0.000 1.144 19 Y CB -0.307 38.266 38.460 0.189 0.000 1.093 19 Y HN -0.177 nan 8.280 nan 0.000 0.507 20 F N -0.002 120.058 119.950 0.184 0.000 2.586 20 F HA 0.209 4.736 4.527 -0.000 0.000 0.344 20 F C 1.284 177.119 175.800 0.058 0.000 1.188 20 F CA 0.624 58.682 58.000 0.097 0.000 1.359 20 F CB 0.262 39.303 39.000 0.067 0.000 1.129 20 F HN 0.346 nan 8.300 nan 0.000 0.609 21 A N 0.121 122.995 122.820 0.089 0.000 2.617 21 A HA -0.417 3.903 4.320 -0.000 0.000 0.236 21 A C 1.583 179.165 177.584 -0.004 0.000 0.514 21 A CA 1.970 54.031 52.037 0.040 0.000 1.126 21 A CB -1.862 17.183 19.000 0.075 0.000 1.393 21 A HN 0.686 nan 8.150 nan 0.000 0.693 22 K N -0.323 120.086 120.400 0.014 0.000 2.613 22 K HA 0.332 4.652 4.320 -0.000 0.000 0.186 22 K C 1.607 178.188 176.600 -0.032 0.000 1.126 22 K CA 1.137 57.419 56.287 -0.007 0.000 1.230 22 K CB -0.476 32.021 32.500 -0.005 0.000 1.713 22 K HN 0.362 nan 8.250 nan 0.000 0.491 23 R N -0.211 120.287 120.500 -0.002 0.000 2.226 23 R HA -0.153 4.187 4.340 -0.000 0.000 0.246 23 R C 2.067 178.312 176.300 -0.093 0.000 1.161 23 R CA 1.407 57.505 56.100 -0.004 0.000 0.997 23 R CB -0.604 29.747 30.300 0.085 0.000 0.870 23 R HN 0.537 nan 8.270 nan 0.000 0.465 24 A N 1.682 124.366 122.820 -0.227 0.000 1.933 24 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 24 A C 1.955 179.322 177.584 -0.361 0.000 1.175 24 A CA 1.732 53.434 52.037 -0.559 0.000 0.628 24 A CB -0.572 17.539 19.000 -1.482 0.000 0.814 24 A HN 0.611 nan 8.150 nan 0.000 0.444 25 E N 0.000 120.066 120.200 -0.223 0.000 2.200 25 E HA -0.236 4.114 4.350 -0.000 0.000 0.211 25 E C 0.007 176.551 176.600 -0.093 0.000 1.048 25 E CA 1.340 57.665 56.400 -0.124 0.000 0.851 25 E CB -0.830 28.829 29.700 -0.069 0.000 0.747 25 E HN 0.461 nan 8.360 nan 0.000 0.462 26 L N 2.012 123.185 121.223 -0.083 0.000 2.415 26 L HA 0.109 4.449 4.340 -0.000 0.000 0.269 26 L C 0.552 177.397 176.870 -0.042 0.000 1.244 26 L CA 0.798 55.613 54.840 -0.042 0.000 1.113 26 L CB 0.129 42.175 42.059 -0.021 0.000 1.352 26 L HN 0.362 nan 8.230 nan 0.000 0.433 27 K N 0.009 120.388 120.400 -0.035 0.000 2.116 27 K HA 0.214 4.534 4.320 -0.000 0.000 0.125 27 K C 1.210 177.802 176.600 -0.013 0.000 2.138 27 K CA 0.359 56.631 56.287 -0.025 0.000 1.184 27 K CB -0.531 31.935 32.500 -0.057 0.000 2.323 27 K HN 0.021 nan 8.250 nan 0.000 0.469 28 A N 2.310 125.117 122.820 -0.021 0.000 1.830 28 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 28 A C 2.116 179.704 177.584 0.007 0.000 1.218 28 A CA 2.166 54.198 52.037 -0.007 0.000 0.628 28 A CB -1.058 17.936 19.000 -0.011 0.000 0.860 28 A HN 0.276 nan 8.150 nan 0.000 0.454 29 I N -0.796 119.782 120.570 0.013 0.000 2.118 29 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 29 I C 2.390 178.538 176.117 0.052 0.000 1.070 29 I CA 1.642 62.960 61.300 0.031 0.000 1.327 29 I CB -0.542 37.478 38.000 0.034 0.000 1.034 29 I HN 0.304 nan 8.210 nan 0.000 0.405 30 I N 0.591 121.197 120.570 0.060 0.000 2.143 30 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 30 I C 1.552 177.708 176.117 0.065 0.000 1.068 30 I CA 1.750 63.111 61.300 0.101 0.000 1.326 30 I CB -0.348 37.702 38.000 0.083 0.000 1.028 30 I HN 0.087 nan 8.210 nan 0.000 0.412 31 S N -0.176 115.536 115.700 0.020 0.000 2.438 31 S HA 0.357 4.827 4.470 -0.000 0.000 0.227 31 S C -0.462 174.126 174.600 -0.021 0.000 1.265 31 S CA -0.468 57.723 58.200 -0.015 0.000 1.265 31 S CB -0.038 63.154 63.200 -0.014 0.000 0.987 31 S HN 0.417 nan 8.310 nan 0.000 0.502 32 D N -0.660 119.729 120.400 -0.017 0.000 2.653 32 D HA 0.188 4.828 4.640 -0.000 0.000 0.258 32 D C -0.643 175.648 176.300 -0.015 0.000 1.252 32 D CA -0.674 53.314 54.000 -0.019 0.000 0.777 32 D CB 1.159 41.955 40.800 -0.007 0.000 1.339 32 D HN -0.091 nan 8.370 nan 0.000 0.422 33 V N 3.246 123.149 119.914 -0.018 0.000 2.864 33 V HA -0.013 4.107 4.120 -0.000 0.000 0.275 33 V C 0.437 176.536 176.094 0.009 0.000 0.972 33 V CA 1.073 63.364 62.300 -0.014 0.000 1.176 33 V CB -0.958 30.860 31.823 -0.009 0.000 0.838 33 V HN 0.517 nan 8.190 nan 0.000 0.454 34 N N 1.938 120.648 118.700 0.015 0.000 2.193 34 N HA 0.272 5.012 4.740 -0.000 0.000 0.236 34 N C 0.406 175.975 175.510 0.098 0.000 1.347 34 N CA 0.390 53.482 53.050 0.071 0.000 0.812 34 N CB 1.383 39.941 38.487 0.118 0.000 1.297 34 N HN 0.683 nan 8.380 nan 0.000 0.499 41 W N 4.248 125.546 121.300 -0.003 0.000 2.838 41 W HA 0.137 4.797 4.660 -0.000 0.000 0.412 41 W C 0.601 177.118 176.519 -0.004 0.000 1.236 41 W CA -0.486 56.856 57.345 -0.004 0.000 1.501 41 W CB -0.330 29.127 29.460 -0.004 0.000 1.617 41 W HN 0.607 nan 8.180 nan 0.000 0.496 42 N N 3.554 122.287 118.700 0.056 0.000 2.334 42 N HA -0.254 4.486 4.740 -0.000 0.000 0.187 42 N C 1.815 177.355 175.510 0.051 0.000 1.016 42 N CA 1.671 54.725 53.050 0.008 0.000 0.879 42 N CB -0.205 38.287 38.487 0.007 0.000 0.965 42 N HN 0.558 nan 8.380 nan 0.000 0.438 43 A N -0.157 122.729 122.820 0.111 0.000 2.272 43 A HA -0.046 4.274 4.320 -0.000 0.000 0.213 43 A C 1.950 179.592 177.584 0.096 0.000 1.183 43 A CA 1.280 53.376 52.037 0.097 0.000 0.719 43 A CB -0.901 18.163 19.000 0.107 0.000 0.771 43 A HN 0.267 nan 8.150 nan 0.000 0.484 44 V N -2.663 117.310 119.914 0.097 0.000 2.278 44 V HA 0.027 4.147 4.120 -0.000 0.000 0.231 44 V C 1.538 177.653 176.094 0.035 0.000 1.048 44 V CA 0.714 63.062 62.300 0.081 0.000 1.015 44 V CB -1.176 30.678 31.823 0.051 0.000 0.652 44 V HN 0.338 nan 8.190 nan 0.000 0.466 45 L N 1.150 122.378 121.223 0.009 0.000 2.436 45 L HA 0.339 4.679 4.340 -0.000 0.000 0.244 45 L C 0.696 177.571 176.870 0.010 0.000 1.396 45 L CA 0.664 55.507 54.840 0.006 0.000 1.217 45 L CB -1.344 40.712 42.059 -0.007 0.000 1.420 45 L HN 0.438 nan 8.230 nan 0.000 0.434 46 K N 1.047 121.458 120.400 0.018 0.000 3.019 46 K HA 0.151 4.471 4.320 -0.000 0.000 0.192 46 K C 1.122 177.733 176.600 0.018 0.000 1.680 46 K CA 0.168 56.465 56.287 0.017 0.000 1.375 46 K CB -0.354 32.159 32.500 0.022 0.000 1.968 46 K HN 0.397 nan 8.250 nan 0.000 0.624 47 L N 2.640 123.877 121.223 0.022 0.000 2.642 47 L HA -0.034 4.306 4.340 -0.000 0.000 0.236 47 L C 0.619 177.496 176.870 0.012 0.000 1.169 47 L CA 0.780 55.631 54.840 0.018 0.000 0.851 47 L CB 0.020 42.093 42.059 0.024 0.000 0.968 47 L HN 0.077 nan 8.230 nan 0.000 0.453 48 Q N 0.995 120.805 119.800 0.017 0.000 3.107 48 Q HA 0.039 4.379 4.340 -0.000 0.000 0.268 48 Q C -0.203 175.810 176.000 0.021 0.000 1.382 48 Q CA 0.365 56.186 55.803 0.029 0.000 0.927 48 Q CB -0.667 28.095 28.738 0.040 0.000 1.755 48 Q HN 0.351 nan 8.270 nan 0.000 0.545 49 T N -0.624 113.930 114.554 -0.000 0.000 3.816 49 T HA 0.463 4.812 4.350 -0.000 0.000 0.232 49 T C -0.350 174.311 174.700 -0.066 0.000 1.125 49 T CA -0.570 61.517 62.100 -0.022 0.000 1.609 49 T CB -0.533 68.325 68.868 -0.016 0.000 0.805 49 T HN 0.193 nan 8.240 nan 0.000 0.647 50 L N 1.297 122.463 121.223 -0.094 0.000 2.334 50 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 50 L C -1.384 175.339 176.870 -0.245 0.000 1.013 50 L CA -2.712 51.972 54.840 -0.261 0.000 0.816 50 L CB 1.614 43.457 42.059 -0.360 0.000 1.278 50 L HN -0.006 nan 8.230 nan 0.000 0.431 51 P HA -0.351 nan 4.420 nan 0.000 0.228 51 P C 0.758 177.995 177.300 -0.105 0.000 0.810 51 P CA 2.190 65.192 63.100 -0.163 0.000 1.088 51 P CB 0.070 31.689 31.700 -0.136 0.000 0.687 52 R N -4.266 116.169 120.500 -0.108 0.000 1.306 52 R HA -0.089 4.251 4.340 -0.000 0.000 0.100 52 R C 0.704 176.931 176.300 -0.121 0.000 0.878 52 R CA 1.507 57.551 56.100 -0.094 0.000 2.191 52 R CB -2.012 28.248 30.300 -0.067 0.000 0.652 52 R HN 0.057 nan 8.270 nan 0.000 0.665 53 D N 0.836 121.178 120.400 -0.096 0.000 2.411 53 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 53 D C 0.110 176.330 176.300 -0.133 0.000 0.988 53 D CA 1.357 55.298 54.000 -0.098 0.000 0.938 53 D CB -0.011 40.755 40.800 -0.057 0.000 0.883 53 D HN 0.217 nan 8.370 nan 0.000 0.525 54 S N 0.128 115.734 115.700 -0.157 0.000 3.530 54 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 54 S C -0.419 173.771 174.600 -0.683 0.000 1.280 54 S CA -0.338 57.750 58.200 -0.186 0.000 0.946 54 S CB -0.558 62.634 63.200 -0.013 0.000 1.501 54 S HN 0.040 nan 8.310 nan 0.000 0.498 55 S N 4.077 119.386 115.700 -0.653 0.000 2.602 55 S HA 0.376 4.846 4.470 -0.000 0.000 0.301 55 S C -2.402 171.962 174.600 -0.393 0.000 1.091 55 S CA -0.896 56.737 58.200 -0.944 0.000 0.895 55 S CB 1.211 63.901 63.200 -0.850 0.000 1.090 55 S HN 0.347 nan 8.310 nan 0.000 0.449 56 P HA -0.110 nan 4.420 nan 0.000 0.215 56 P C 1.249 178.491 177.300 -0.098 0.000 1.153 56 P CA 1.747 64.789 63.100 -0.096 0.000 0.853 56 P CB -0.340 31.355 31.700 -0.007 0.000 0.788 57 S N -0.995 114.641 115.700 -0.106 0.000 2.603 57 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 57 S C 1.929 176.470 174.600 -0.098 0.000 0.972 57 S CA 0.384 58.535 58.200 -0.081 0.000 0.935 57 S CB -0.631 62.535 63.200 -0.057 0.000 0.769 57 S HN 0.066 nan 8.310 nan 0.000 0.536 58 R N 0.565 120.987 120.500 -0.130 0.000 2.265 58 R HA 0.304 4.644 4.340 -0.000 0.000 0.194 58 R C 0.559 176.797 176.300 -0.104 0.000 0.931 58 R CA 0.153 56.182 56.100 -0.119 0.000 1.032 58 R CB 0.058 30.271 30.300 -0.145 0.000 0.980 58 R HN 0.379 nan 8.270 nan 0.000 0.497 59 Q N -0.555 119.183 119.800 -0.104 0.000 2.417 59 Q HA 0.073 4.413 4.340 -0.000 0.000 0.241 59 Q C 0.617 176.547 176.000 -0.116 0.000 1.008 59 Q CA 0.180 55.922 55.803 -0.102 0.000 0.901 59 Q CB 1.166 29.848 28.738 -0.095 0.000 1.259 59 Q HN -0.063 nan 8.270 nan 0.000 0.489 60 R N 1.134 121.549 120.500 -0.141 0.000 2.009 60 R HA 0.261 4.601 4.340 -0.000 0.000 0.206 60 R C -0.657 175.485 176.300 -0.264 0.000 1.356 60 R CA 0.891 56.885 56.100 -0.177 0.000 1.088 60 R CB 0.308 30.506 30.300 -0.172 0.000 0.959 60 R HN 0.870 nan 8.270 nan 0.000 0.469 61 N N -0.408 118.076 118.700 -0.360 0.000 4.414 61 N HA -0.081 4.659 4.740 -0.000 0.000 0.272 61 N C -1.703 173.329 175.510 -0.796 0.000 1.458 61 N CA -0.064 52.553 53.050 -0.721 0.000 1.625 61 N CB -0.062 37.904 38.487 -0.868 0.000 1.274 61 N HN 0.195 nan 8.380 nan 0.000 0.597 62 R N 1.515 121.675 120.500 -0.566 0.000 2.534 62 R HA 0.391 4.731 4.340 -0.000 0.000 0.301 62 R C -0.130 176.184 176.300 0.023 0.000 0.961 62 R CA -0.617 55.346 56.100 -0.229 0.000 0.871 62 R CB 1.824 32.057 30.300 -0.111 0.000 1.170 62 R HN 0.504 nan 8.270 nan 0.000 0.446 63 C N 3.825 123.270 119.300 0.241 0.000 1.849 63 C HA -0.092 4.368 4.460 -0.000 0.000 0.424 63 C C 2.083 177.193 174.990 0.199 0.000 1.528 63 C CA 0.329 59.534 59.018 0.312 0.000 1.490 63 C CB -0.703 27.152 27.740 0.191 0.000 2.760 63 C HN 0.909 nan 8.230 nan 0.000 0.603 64 R N 3.021 123.662 120.500 0.236 0.000 2.159 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 64 R C 2.215 178.570 176.300 0.092 0.000 1.131 64 R CA 2.255 58.444 56.100 0.148 0.000 0.982 64 R CB -0.119 30.273 30.300 0.153 0.000 0.868 64 R HN 0.934 nan 8.270 nan 0.000 0.453 65 Q N -1.587 118.265 119.800 0.086 0.000 2.084 65 Q HA -0.023 4.317 4.340 -0.000 0.000 0.194 65 Q C 1.983 178.013 176.000 0.050 0.000 0.969 65 Q CA 1.723 57.560 55.803 0.057 0.000 0.829 65 Q CB 0.223 28.988 28.738 0.045 0.000 0.904 65 Q HN 0.541 nan 8.270 nan 0.000 0.464 66 T N -3.112 111.476 114.554 0.057 0.000 2.755 66 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 66 T C 1.492 176.218 174.700 0.044 0.000 1.044 66 T CA 1.158 63.286 62.100 0.047 0.000 1.154 66 T CB 0.067 68.965 68.868 0.048 0.000 0.866 66 T HN 0.454 nan 8.240 nan 0.000 0.416 67 G N 0.918 109.751 108.800 0.055 0.000 2.551 67 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.186 67 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.186 67 G C 0.240 175.162 174.900 0.036 0.000 1.002 67 G CA -0.085 45.036 45.100 0.035 0.000 0.723 67 G HN 0.683 nan 8.290 nan 0.000 0.481 68 R N 2.232 122.768 120.500 0.060 0.000 2.486 68 R HA 0.118 4.458 4.340 -0.000 0.000 0.304 68 R C -1.461 174.881 176.300 0.070 0.000 0.913 68 R CA 0.267 56.413 56.100 0.076 0.000 1.124 68 R CB 0.494 30.852 30.300 0.098 0.000 0.891 68 R HN 0.156 nan 8.270 nan 0.000 0.410 69 P HA 0.079 nan 4.420 nan 0.000 0.254 69 P C -0.876 176.330 177.300 -0.157 0.000 1.494 69 P CA 0.329 63.379 63.100 -0.083 0.000 0.961 69 P CB 0.357 31.981 31.700 -0.127 0.000 1.493 70 H N -0.727 118.382 119.070 0.066 0.000 2.747 70 H HA 0.379 4.935 4.556 -0.000 0.000 0.371 70 H C 1.199 176.598 175.328 0.118 0.000 1.161 70 H CA 0.357 56.452 56.048 0.079 0.000 1.167 70 H CB 2.120 31.912 29.762 0.050 0.000 1.732 70 H HN 0.066 nan 8.280 nan 0.000 0.544 71 G N 2.117 111.079 108.800 0.269 0.000 2.168 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 71 G C 0.280 175.294 174.900 0.190 0.000 0.997 71 G CA 0.481 45.695 45.100 0.190 0.000 0.708 71 G HN 0.527 nan 8.290 nan 0.000 0.520 72 F N -0.091 119.897 119.950 0.063 0.000 2.589 72 F HA 0.544 5.071 4.527 -0.000 0.000 0.352 72 F C 0.650 176.494 175.800 0.073 0.000 1.168 72 F CA 0.108 58.142 58.000 0.056 0.000 1.353 72 F CB 0.364 39.378 39.000 0.023 0.000 1.116 72 F HN 0.050 nan 8.300 nan 0.000 0.608 73 L N 6.954 127.734 121.223 -0.739 0.000 2.441 73 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 73 L C 0.836 177.316 176.870 -0.649 0.000 0.973 73 L CA -0.949 53.641 54.840 -0.418 0.000 0.842 73 L CB 1.769 43.805 42.059 -0.038 0.000 1.239 73 L HN 0.710 nan 8.230 nan 0.000 0.406 74 R N 1.277 121.580 120.500 -0.329 0.000 2.097 74 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 74 R C 1.686 177.814 176.300 -0.286 0.000 1.135 74 R CA 1.409 57.398 56.100 -0.186 0.000 0.934 74 R CB -0.212 30.066 30.300 -0.038 0.000 0.846 74 R HN 0.433 nan 8.270 nan 0.000 0.431 75 K N 0.415 120.558 120.400 -0.428 0.000 2.127 75 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 75 K C 1.672 177.801 176.600 -0.785 0.000 1.050 75 K CA 1.880 57.719 56.287 -0.745 0.000 0.929 75 K CB -0.293 31.451 32.500 -1.261 0.000 0.715 75 K HN 0.247 nan 8.250 nan 0.000 0.457 76 F N -2.722 117.132 119.950 -0.160 0.000 2.727 76 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 76 F C 1.346 177.056 175.800 -0.150 0.000 1.107 76 F CA 0.002 57.922 58.000 -0.134 0.000 1.277 76 F CB 0.387 39.311 39.000 -0.128 0.000 1.079 76 F HN 0.105 nan 8.300 nan 0.000 0.594 77 G N 2.060 110.762 108.800 -0.162 0.000 2.221 77 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 77 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 77 G C -0.342 174.561 174.900 0.006 0.000 1.041 77 G CA 0.388 45.425 45.100 -0.103 0.000 0.807 77 G HN 0.318 nan 8.290 nan 0.000 0.502 78 L N -1.182 119.935 121.223 -0.177 0.000 2.397 78 L HA 0.721 5.061 4.340 -0.000 0.000 0.251 78 L C 0.267 177.110 176.870 -0.045 0.000 1.064 78 L CA -1.140 53.703 54.840 0.005 0.000 0.859 78 L CB 1.996 44.066 42.059 0.018 0.000 1.468 78 L HN 0.064 nan 8.230 nan 0.000 0.411 79 S N -0.402 115.342 115.700 0.074 0.000 2.541 79 S HA 0.249 4.719 4.470 -0.000 0.000 0.283 79 S C 0.865 175.481 174.600 0.026 0.000 1.196 79 S CA -0.719 57.532 58.200 0.086 0.000 1.062 79 S CB 1.584 64.868 63.200 0.140 0.000 1.009 79 S HN 0.698 nan 8.310 nan 0.000 0.502 80 R N 2.947 123.461 120.500 0.024 0.000 2.227 80 R HA -0.243 4.097 4.340 -0.000 0.000 0.259 80 R C 1.435 177.723 176.300 -0.021 0.000 1.139 80 R CA 2.102 58.199 56.100 -0.005 0.000 0.969 80 R CB -1.196 29.116 30.300 0.019 0.000 0.903 80 R HN 0.627 nan 8.270 nan 0.000 0.452 81 I N 1.267 121.838 120.570 0.002 0.000 2.032 81 I HA -0.286 3.884 4.170 -0.000 0.000 0.231 81 I C 2.393 178.497 176.117 -0.021 0.000 1.035 81 I CA 1.664 62.961 61.300 -0.005 0.000 1.312 81 I CB -0.501 37.506 38.000 0.011 0.000 1.041 81 I HN 0.187 nan 8.210 nan 0.000 0.390 82 K N 0.648 121.041 120.400 -0.010 0.000 2.360 82 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 82 K C 1.960 178.526 176.600 -0.055 0.000 1.046 82 K CA 0.797 57.072 56.287 -0.020 0.000 0.940 82 K CB -0.494 32.007 32.500 0.003 0.000 0.748 82 K HN 0.260 nan 8.250 nan 0.000 0.465 83 V N 1.317 121.180 119.914 -0.085 0.000 2.223 83 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 83 V C 2.672 178.654 176.094 -0.186 0.000 1.045 83 V CA 2.014 64.204 62.300 -0.183 0.000 1.000 83 V CB -0.416 31.260 31.823 -0.244 0.000 0.635 83 V HN 0.363 nan 8.190 nan 0.000 0.445 84 R N -0.114 120.304 120.500 -0.138 0.000 2.139 84 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 84 R C 2.104 178.356 176.300 -0.080 0.000 1.145 84 R CA 1.831 57.867 56.100 -0.107 0.000 0.976 84 R CB -0.253 30.006 30.300 -0.068 0.000 0.866 84 R HN 0.510 nan 8.270 nan 0.000 0.449 85 E N 0.173 120.335 120.200 -0.064 0.000 2.153 85 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 85 E C 1.689 178.260 176.600 -0.048 0.000 0.988 85 E CA 1.392 57.766 56.400 -0.044 0.000 0.811 85 E CB -0.067 29.615 29.700 -0.029 0.000 0.746 85 E HN 0.545 nan 8.360 nan 0.000 0.466 86 A N 0.650 123.431 122.820 -0.065 0.000 2.095 86 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 86 A C 2.251 179.788 177.584 -0.078 0.000 1.162 86 A CA 0.900 52.900 52.037 -0.061 0.000 0.753 86 A CB -0.018 18.947 19.000 -0.059 0.000 0.840 86 A HN 0.202 nan 8.150 nan 0.000 0.468 87 A N -0.729 122.024 122.820 -0.112 0.000 1.969 87 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 87 A C 1.701 179.244 177.584 -0.068 0.000 1.169 87 A CA 1.335 53.302 52.037 -0.116 0.000 0.635 87 A CB -0.346 18.557 19.000 -0.162 0.000 0.810 87 A HN 0.355 nan 8.150 nan 0.000 0.445 88 M N -0.531 119.036 119.600 -0.055 0.000 2.581 88 M HA 0.189 4.669 4.480 -0.000 0.000 0.224 88 M C 0.719 177.003 176.300 -0.027 0.000 1.171 88 M CA 0.578 55.857 55.300 -0.035 0.000 0.993 88 M CB -0.694 31.888 32.600 -0.031 0.000 1.685 88 M HN 0.345 nan 8.290 nan 0.000 0.479 89 R N -1.218 119.265 120.500 -0.028 0.000 2.549 89 R HA 0.374 4.713 4.340 -0.000 0.000 0.399 89 R C 0.964 177.255 176.300 -0.016 0.000 0.964 89 R CA 0.342 56.430 56.100 -0.019 0.000 1.173 89 R CB 1.012 31.301 30.300 -0.018 0.000 1.535 89 R HN 0.446 nan 8.270 nan 0.000 0.551 90 G N 1.788 110.577 108.800 -0.018 0.000 2.728 90 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 90 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 90 G C 0.296 175.186 174.900 -0.017 0.000 1.334 90 G CA 0.318 45.411 45.100 -0.012 0.000 0.974 90 G HN 0.258 nan 8.290 nan 0.000 0.550 91 E N -0.790 119.404 120.200 -0.009 0.000 4.474 91 E HA -0.293 4.057 4.350 -0.000 0.000 0.187 91 E C 1.220 177.819 176.600 -0.001 0.000 1.300 91 E CA 2.157 58.552 56.400 -0.009 0.000 2.301 91 E CB -1.414 28.272 29.700 -0.022 0.000 1.864 91 E HN 1.003 nan 8.360 nan 0.000 0.361 92 I N 4.683 125.241 120.570 -0.019 0.000 2.308 92 I HA 0.169 4.339 4.170 -0.000 0.000 0.293 92 I C -2.222 173.911 176.117 0.027 0.000 1.078 92 I CA -1.702 59.602 61.300 0.005 0.000 1.292 92 I CB 0.414 38.364 38.000 -0.083 0.000 1.423 92 I HN -0.061 nan 8.210 nan 0.000 0.493 93 P HA 0.047 nan 4.420 nan 0.000 0.266 93 P C 0.996 178.326 177.300 0.050 0.000 1.195 93 P CA 0.511 63.635 63.100 0.040 0.000 0.768 93 P CB 0.693 32.417 31.700 0.040 0.000 0.838 94 G N 1.153 109.973 108.800 0.035 0.000 2.220 94 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.269 94 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.269 94 G C -0.119 174.806 174.900 0.041 0.000 0.977 94 G CA -0.086 45.036 45.100 0.036 0.000 0.634 94 G HN 0.559 nan 8.290 nan 0.000 0.539 95 L N 1.073 122.320 121.223 0.039 0.000 2.265 95 L HA 0.778 5.118 4.340 -0.000 0.000 0.288 95 L C 0.091 176.965 176.870 0.006 0.000 1.058 95 L CA -0.698 54.158 54.840 0.027 0.000 0.809 95 L CB 0.910 42.966 42.059 -0.004 0.000 1.179 95 L HN 0.537 nan 8.230 nan 0.000 0.429 96 K N 3.005 123.414 120.400 0.016 0.000 2.551 96 K HA 0.519 4.839 4.320 -0.000 0.000 0.269 96 K C -1.154 175.464 176.600 0.030 0.000 0.949 96 K CA -0.832 55.463 56.287 0.014 0.000 0.849 96 K CB 0.967 33.478 32.500 0.018 0.000 1.411 96 K HN 0.238 nan 8.250 nan 0.000 0.432 97 K N 1.207 121.623 120.400 0.027 0.000 2.447 97 K HA 0.330 4.650 4.320 -0.000 0.000 0.281 97 K C -0.357 176.288 176.600 0.075 0.000 1.031 97 K CA 0.178 56.492 56.287 0.044 0.000 1.019 97 K CB 0.639 33.155 32.500 0.026 0.000 0.918 97 K HN 0.669 nan 8.250 nan 0.000 0.476 98 A N 2.234 125.131 122.820 0.128 0.000 2.288 98 A HA 0.748 5.068 4.320 -0.000 0.000 0.328 98 A C -0.691 177.056 177.584 0.271 0.000 1.123 98 A CA -0.576 51.582 52.037 0.201 0.000 0.861 98 A CB 1.190 20.325 19.000 0.225 0.000 1.272 98 A HN 0.697 nan 8.150 nan 0.000 0.490 99 S N -1.442 114.472 115.700 0.357 0.000 2.552 99 S HA 0.748 5.218 4.470 -0.000 0.000 0.272 99 S C -0.999 173.850 174.600 0.415 0.000 1.150 99 S CA -0.464 57.854 58.200 0.197 0.000 0.849 99 S CB 0.335 63.542 63.200 0.011 0.000 1.113 99 S HN 1.912 nan 8.310 nan 0.000 0.458 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535