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 2xac_1_B DATA FIRST_RESID 11 DATA SEQUENCE QRKVVSWIDV YTRATcQPRE VVVPLTVELM GTVAKQLVPS CVTVQRcGGC DATA SEQUENCE cPDDGLEcVP TGQHQVRMQI LMIRYPSSQL GEMSLEEHSQ cEcRPKKK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.005 176.000 0.008 0.000 1.003 11 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 11 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 12 R N 0.485 120.990 120.500 0.008 0.000 4.129 12 R HA -0.025 4.307 4.340 -0.012 0.000 0.108 12 R C -1.363 174.943 176.300 0.011 0.000 0.250 12 R CA 0.886 56.992 56.100 0.009 0.000 0.592 12 R CB -1.870 nan 30.300 nan 0.000 1.006 12 R HN 0.119 nan 8.270 nan 0.000 0.554 13 K N 1.101 121.508 120.400 0.012 0.000 2.208 13 K HA 0.708 5.020 4.320 -0.012 0.000 0.247 13 K C -0.110 176.502 176.600 0.020 0.000 0.953 13 K CA -0.442 55.854 56.287 0.016 0.000 0.837 13 K CB 1.939 34.448 32.500 0.016 0.000 1.131 13 K HN 0.726 nan 8.250 nan 0.000 0.431 14 V N 2.146 122.075 119.914 0.025 0.000 2.450 14 V HA -0.004 4.109 4.120 -0.012 0.000 0.281 14 V C 0.541 176.658 176.094 0.038 0.000 1.019 14 V CA -0.638 61.682 62.300 0.033 0.000 1.062 14 V CB 0.363 32.210 31.823 0.039 0.000 0.979 14 V HN 0.362 nan 8.190 nan 0.000 0.477 15 V N 5.237 125.172 119.914 0.035 0.000 2.458 15 V HA 0.003 4.115 4.120 -0.012 0.000 0.287 15 V C 1.015 177.141 176.094 0.054 0.000 1.009 15 V CA 0.574 62.893 62.300 0.032 0.000 1.091 15 V CB 1.013 32.845 31.823 0.016 0.000 0.960 15 V HN 0.981 nan 8.190 nan 0.000 0.476 16 S N 4.031 119.766 115.700 0.058 0.000 2.568 16 S HA 0.002 4.465 4.470 -0.012 0.000 0.282 16 S C 0.636 175.315 174.600 0.131 0.000 1.338 16 S CA -0.232 58.029 58.200 0.101 0.000 1.045 16 S CB 0.268 63.520 63.200 0.087 0.000 0.873 16 S HN 0.799 nan 8.310 nan 0.000 0.516 17 W N 6.047 127.366 121.300 0.031 0.000 2.317 17 W HA -0.276 4.377 4.660 -0.011 0.000 0.318 17 W C 1.712 178.276 176.519 0.074 0.000 1.227 17 W CA 2.286 59.658 57.345 0.046 0.000 1.269 17 W CB -0.681 28.796 29.460 0.028 0.000 1.155 17 W HN 0.842 nan 8.180 nan 0.000 0.484 18 I N -0.873 119.751 120.570 0.091 0.000 2.147 18 I HA -0.407 3.756 4.170 -0.012 0.000 0.245 18 I C 1.817 177.827 176.117 -0.178 0.000 1.059 18 I CA 2.393 63.632 61.300 -0.101 0.000 1.320 18 I CB -1.197 36.841 38.000 0.063 0.000 1.021 18 I HN -0.016 nan 8.210 nan 0.000 0.415 19 D N 1.116 121.455 120.400 -0.101 0.000 2.194 19 D HA -0.021 4.612 4.640 -0.012 0.000 0.204 19 D C 2.582 178.799 176.300 -0.139 0.000 0.964 19 D CA 1.183 55.130 54.000 -0.088 0.000 0.846 19 D CB -0.248 40.530 40.800 -0.038 0.000 0.962 19 D HN 0.359 nan 8.370 nan 0.000 0.490 20 V N 1.023 120.833 119.914 -0.175 0.000 2.287 20 V HA -0.288 3.825 4.120 -0.012 0.000 0.248 20 V C 2.306 178.234 176.094 -0.278 0.000 1.053 20 V CA 1.555 63.745 62.300 -0.184 0.000 1.027 20 V CB -0.796 30.947 31.823 -0.134 0.000 0.646 20 V HN 0.174 nan 8.190 nan 0.000 0.447 21 Y N 1.296 121.204 120.300 -0.653 0.000 2.133 21 Y HA -0.244 4.299 4.550 -0.012 0.000 0.287 21 Y C 2.720 178.409 175.900 -0.351 0.000 1.134 21 Y CA 2.322 60.048 58.100 -0.624 0.000 1.133 21 Y CB -0.632 37.140 38.460 -1.146 0.000 0.987 21 Y HN 0.188 nan 8.280 nan 0.000 0.502 22 T N 1.225 115.678 114.554 -0.168 0.000 2.597 22 T HA -0.260 4.083 4.350 -0.012 0.000 0.267 22 T C 1.135 175.708 174.700 -0.212 0.000 1.053 22 T CA 2.126 64.142 62.100 -0.139 0.000 1.165 22 T CB -0.394 68.443 68.868 -0.052 0.000 0.863 22 T HN 0.304 nan 8.240 nan 0.000 0.427 23 R N 1.217 121.613 120.500 -0.172 0.000 4.464 23 R HA 0.495 4.827 4.340 -0.012 0.000 0.229 23 R C 0.648 176.846 176.300 -0.170 0.000 1.916 23 R CA 0.153 56.168 56.100 -0.142 0.000 1.601 23 R CB 0.026 30.270 30.300 -0.094 0.000 1.315 23 R HN 0.326 nan 8.270 nan 0.000 0.725 24 A N -0.419 122.250 122.820 -0.252 0.000 2.584 24 A HA 0.058 4.371 4.320 -0.012 0.000 0.220 24 A C 0.483 177.888 177.584 -0.298 0.000 1.182 24 A CA -0.480 51.414 52.037 -0.239 0.000 1.043 24 A CB 0.330 19.196 19.000 -0.224 0.000 1.164 24 A HN 0.304 nan 8.150 nan 0.000 0.506 25 T N -2.432 111.905 114.554 -0.361 0.000 2.881 25 T HA 0.403 4.745 4.350 -0.012 0.000 0.278 25 T C 0.473 175.069 174.700 -0.172 0.000 0.982 25 T CA -0.335 61.564 62.100 -0.335 0.000 0.989 25 T CB 1.109 69.728 68.868 -0.415 0.000 1.058 25 T HN 0.641 nan 8.240 nan 0.000 0.529 26 c N 3.518 122.046 118.600 -0.120 0.000 2.667 26 c HA 0.345 4.908 4.570 -0.012 0.000 0.385 26 c C 0.292 174.352 174.090 -0.050 0.000 1.299 26 c CA -0.135 56.155 56.329 -0.065 0.000 1.554 26 c CB -2.493 39.992 42.510 -0.042 0.000 2.275 26 c HN 0.912 nan 8.230 nan 0.000 0.588 27 Q N 7.277 127.054 119.800 -0.039 0.000 2.462 27 Q HA 0.590 4.923 4.340 -0.012 0.000 0.285 27 Q C -3.155 172.848 176.000 0.005 0.000 1.035 27 Q CA -1.740 54.051 55.803 -0.020 0.000 0.799 27 Q CB 2.208 30.924 28.738 -0.036 0.000 1.452 27 Q HN 0.400 nan 8.270 nan 0.000 0.404 28 P HA 0.125 nan 4.420 nan 0.000 0.271 28 P C -1.026 176.283 177.300 0.015 0.000 1.226 28 P CA 0.210 63.339 63.100 0.049 0.000 0.765 28 P CB 0.441 32.186 31.700 0.074 0.000 0.835 29 R N 1.188 121.688 120.500 0.000 0.000 2.707 29 R HA 0.422 4.754 4.340 -0.012 0.000 0.272 29 R C -0.934 175.347 176.300 -0.031 0.000 1.011 29 R CA -0.923 55.166 56.100 -0.017 0.000 0.893 29 R CB 1.036 31.323 30.300 -0.023 0.000 1.233 29 R HN 0.131 nan 8.270 nan 0.000 0.464 30 E N 1.752 121.934 120.200 -0.030 0.000 2.351 30 E HA 0.195 4.538 4.350 -0.012 0.000 0.266 30 E C -0.314 176.262 176.600 -0.040 0.000 1.031 30 E CA -0.166 56.212 56.400 -0.037 0.000 0.911 30 E CB 1.085 30.769 29.700 -0.027 0.000 0.986 30 E HN 0.360 nan 8.360 nan 0.000 0.446 31 V N 3.009 122.892 119.914 -0.052 0.000 2.680 31 V HA 0.251 4.364 4.120 -0.012 0.000 0.309 31 V C 0.119 176.185 176.094 -0.046 0.000 1.052 31 V CA -1.092 61.180 62.300 -0.048 0.000 0.908 31 V CB 2.263 34.051 31.823 -0.058 0.000 1.001 31 V HN 0.366 nan 8.190 nan 0.000 0.431 32 V N 4.564 124.456 119.914 -0.035 0.000 2.427 32 V HA 0.228 4.341 4.120 -0.012 0.000 0.268 32 V C 0.039 176.114 176.094 -0.033 0.000 1.046 32 V CA -0.275 62.007 62.300 -0.031 0.000 0.970 32 V CB 1.252 33.062 31.823 -0.023 0.000 1.001 32 V HN 0.607 nan 8.190 nan 0.000 0.476 33 V N 8.500 128.392 119.914 -0.036 0.000 2.318 33 V HA 0.298 4.411 4.120 -0.012 0.000 0.271 33 V C -2.263 173.815 176.094 -0.027 0.000 1.030 33 V CA -1.914 60.364 62.300 -0.036 0.000 0.844 33 V CB 1.307 33.102 31.823 -0.047 0.000 1.015 33 V HN 0.733 nan 8.190 nan 0.000 0.460 34 P HA 0.235 nan 4.420 nan 0.000 0.271 34 P C 0.070 177.360 177.300 -0.016 0.000 1.220 34 P CA -0.036 63.054 63.100 -0.017 0.000 0.768 34 P CB 0.574 32.265 31.700 -0.014 0.000 0.848 35 L N 2.514 123.729 121.223 -0.014 0.000 3.001 35 L HA 0.137 4.470 4.340 -0.012 0.000 0.234 35 L C 1.690 178.554 176.870 -0.010 0.000 1.321 35 L CA 0.223 55.055 54.840 -0.013 0.000 1.138 35 L CB -0.652 41.399 42.059 -0.013 0.000 1.503 35 L HN 0.422 nan 8.230 nan 0.000 0.487 36 T N -1.275 113.273 114.554 -0.010 0.000 3.010 36 T HA -0.069 4.273 4.350 -0.012 0.000 0.252 36 T C 1.949 176.645 174.700 -0.007 0.000 1.047 36 T CA 1.167 63.262 62.100 -0.007 0.000 1.140 36 T CB 0.190 69.054 68.868 -0.007 0.000 0.885 36 T HN 0.274 nan 8.240 nan 0.000 0.464 37 V N 0.605 120.514 119.914 -0.009 0.000 2.317 37 V HA 0.032 4.145 4.120 -0.012 0.000 0.251 37 V C 1.779 177.868 176.094 -0.007 0.000 1.065 37 V CA 2.250 64.545 62.300 -0.008 0.000 1.049 37 V CB -2.153 29.664 31.823 -0.010 0.000 0.651 37 V HN 0.746 nan 8.190 nan 0.000 0.450 38 E N 0.716 120.911 120.200 -0.008 0.000 4.068 38 E HA 0.505 4.848 4.350 -0.012 0.000 0.355 38 E C 0.290 176.886 176.600 -0.006 0.000 1.511 38 E CA -0.236 56.160 56.400 -0.008 0.000 1.957 38 E CB -0.393 nan 29.700 nan 0.000 1.345 38 E HN 0.586 nan 8.360 nan 0.000 0.796 39 L N 0.847 122.066 121.223 -0.006 0.000 2.433 39 L HA 0.236 4.568 4.340 -0.012 0.000 0.275 39 L C 0.646 177.513 176.870 -0.006 0.000 1.128 39 L CA 0.487 55.323 54.840 -0.006 0.000 0.875 39 L CB 0.188 42.243 42.059 -0.007 0.000 1.171 39 L HN 0.586 nan 8.230 nan 0.000 0.463 40 M N 3.835 123.432 119.600 -0.005 0.000 2.746 40 M HA 0.267 4.740 4.480 -0.012 0.000 0.209 40 M C 0.409 176.708 176.300 -0.003 0.000 1.077 40 M CA -0.033 55.265 55.300 -0.004 0.000 0.695 40 M CB 0.761 33.359 32.600 -0.003 0.000 1.416 40 M HN 0.750 nan 8.290 nan 0.000 0.459 41 G N -0.740 108.057 108.800 -0.005 0.000 2.532 41 G HA2 0.267 4.219 3.960 -0.012 0.000 0.198 41 G HA3 0.267 4.219 3.960 -0.012 0.000 0.198 41 G C 0.788 175.684 174.900 -0.008 0.000 1.301 41 G CA 0.814 45.911 45.100 -0.005 0.000 0.651 41 G HN 0.597 nan 8.290 nan 0.000 0.972 42 T N 0.694 115.241 114.554 -0.010 0.000 2.623 42 T HA -0.301 4.041 4.350 -0.012 0.000 0.091 42 T C 1.964 176.651 174.700 -0.022 0.000 1.728 42 T CA 4.036 66.127 62.100 -0.015 0.000 0.719 42 T CB -1.460 nan 68.868 nan 0.000 0.776 42 T HN 1.420 nan 8.240 nan 0.000 0.369 43 V N -1.534 118.365 119.914 -0.026 0.000 3.620 43 V HA 0.619 4.732 4.120 -0.012 0.000 0.286 43 V C 1.005 177.093 176.094 -0.010 0.000 1.288 43 V CA 0.490 62.765 62.300 -0.042 0.000 1.178 43 V CB -1.416 30.364 31.823 -0.071 0.000 0.986 43 V HN 2.746 nan 8.190 nan 0.000 0.431 44 A N -1.605 121.217 122.820 0.003 0.000 2.430 44 A HA 0.480 4.792 4.320 -0.012 0.000 0.684 44 A C 0.094 177.695 177.584 0.028 0.000 0.145 44 A CA 1.074 53.122 52.037 0.019 0.000 0.049 44 A CB -1.633 nan 19.000 nan 0.000 3.963 44 A HN 2.461 nan 8.150 nan 0.000 0.546 45 K N 0.994 121.406 120.400 0.020 0.000 5.901 45 K HA 0.703 5.015 4.320 -0.012 0.000 0.801 45 K C -0.525 176.082 176.600 0.012 0.000 0.883 45 K CA 0.498 56.797 56.287 0.021 0.000 1.106 45 K CB -0.476 nan 32.500 nan 0.000 2.138 45 K HN 1.914 nan 8.250 nan 0.000 1.088 46 Q N -0.396 119.411 119.800 0.011 0.000 2.389 46 Q HA 0.701 5.034 4.340 -0.012 0.000 0.277 46 Q C -1.148 174.855 176.000 0.005 0.000 1.082 46 Q CA -1.237 54.570 55.803 0.007 0.000 0.810 46 Q CB 2.160 30.901 28.738 0.005 0.000 1.374 46 Q HN 0.488 nan 8.270 nan 0.000 0.422 47 L N 1.073 122.297 121.223 0.002 0.000 2.417 47 L HA 0.360 4.692 4.340 -0.012 0.000 0.268 47 L C -0.516 176.354 176.870 0.000 0.000 1.158 47 L CA -0.032 54.808 54.840 0.001 0.000 0.819 47 L CB 1.045 43.103 42.059 -0.002 0.000 1.112 47 L HN 0.306 nan 8.230 nan 0.000 0.458 48 V N 3.106 123.020 119.914 0.001 0.000 2.524 48 V HA 0.418 4.530 4.120 -0.012 0.000 0.297 48 V C -2.174 173.919 176.094 -0.001 0.000 1.035 48 V CA -1.389 60.911 62.300 -0.000 0.000 0.867 48 V CB 1.687 33.511 31.823 0.002 0.000 1.004 48 V HN 0.642 nan 8.190 nan 0.000 0.426 49 P HA 0.175 nan 4.420 nan 0.000 0.272 49 P C 0.434 177.731 177.300 -0.005 0.000 1.240 49 P CA -0.282 62.816 63.100 -0.004 0.000 0.791 49 P CB 0.848 32.544 31.700 -0.006 0.000 0.978 50 S N -1.326 114.371 115.700 -0.005 0.000 2.679 50 S HA 0.291 4.753 4.470 -0.012 0.000 0.233 50 S C 0.654 175.249 174.600 -0.009 0.000 0.951 50 S CA -0.444 57.753 58.200 -0.006 0.000 0.973 50 S CB -1.601 61.596 63.200 -0.005 0.000 0.778 50 S HN 0.744 nan 8.310 nan 0.000 0.477 51 C N -0.718 118.575 119.300 -0.011 0.000 3.303 51 C HA 0.845 5.298 4.460 -0.012 0.000 0.340 51 C C -0.801 174.180 174.990 -0.016 0.000 1.274 51 C CA -0.637 58.372 59.018 -0.014 0.000 1.234 51 C CB 1.038 28.770 27.740 -0.014 0.000 1.532 51 C HN 0.602 nan 8.230 nan 0.000 0.483 52 V N -0.641 119.260 119.914 -0.022 0.000 3.040 52 V HA 0.912 5.025 4.120 -0.012 0.000 0.312 52 V C -0.310 175.766 176.094 -0.030 0.000 1.115 52 V CA -0.335 61.950 62.300 -0.024 0.000 0.998 52 V CB 1.598 33.404 31.823 -0.027 0.000 1.042 52 V HN 1.051 nan 8.190 nan 0.000 0.433 53 T N 2.201 116.737 114.554 -0.029 0.000 2.771 53 T HA 0.727 5.070 4.350 -0.012 0.000 0.281 53 T C -0.718 173.956 174.700 -0.043 0.000 0.982 53 T CA -0.351 61.729 62.100 -0.034 0.000 0.978 53 T CB 1.348 70.201 68.868 -0.025 0.000 0.930 53 T HN 1.015 nan 8.240 nan 0.000 0.447 54 V N 3.202 123.079 119.914 -0.062 0.000 3.012 54 V HA 0.424 4.536 4.120 -0.012 0.000 0.307 54 V C -1.014 175.016 176.094 -0.107 0.000 1.166 54 V CA -0.904 61.343 62.300 -0.088 0.000 0.974 54 V CB 2.393 34.145 31.823 -0.119 0.000 1.040 54 V HN 0.903 nan 8.190 nan 0.000 0.428 55 Q N 5.251 124.989 119.800 -0.103 0.000 2.281 55 Q HA 0.395 4.728 4.340 -0.012 0.000 0.267 55 Q C -0.787 175.101 176.000 -0.187 0.000 1.053 55 Q CA -0.034 55.718 55.803 -0.086 0.000 0.905 55 Q CB 0.448 29.177 28.738 -0.016 0.000 1.195 55 Q HN 0.535 nan 8.270 nan 0.000 0.398 56 R N 2.680 123.090 120.500 -0.150 0.000 2.604 56 R HA 0.320 4.652 4.340 -0.012 0.000 0.281 56 R C -0.979 175.357 176.300 0.059 0.000 1.020 56 R CA -0.703 55.273 56.100 -0.207 0.000 0.899 56 R CB 1.432 31.588 30.300 -0.241 0.000 1.205 56 R HN 0.689 nan 8.270 nan 0.000 0.450 57 c N 2.053 120.848 118.600 0.325 0.000 2.590 57 c HA 0.389 4.951 4.570 -0.012 0.000 0.411 57 c C 1.285 175.419 174.090 0.073 0.000 1.420 57 c CA 0.367 56.797 56.329 0.169 0.000 1.643 57 c CB -0.767 41.822 42.510 0.132 0.000 2.528 57 c HN 0.870 nan 8.230 nan 0.000 0.606 58 G N 1.328 110.142 108.800 0.024 0.000 2.788 58 G HA2 0.848 4.800 3.960 -0.012 0.000 0.293 58 G HA3 0.848 4.800 3.960 -0.012 0.000 0.293 58 G C -0.425 174.459 174.900 -0.027 0.000 1.392 58 G CA 0.346 45.444 45.100 -0.003 0.000 0.810 58 G HN 1.633 nan 8.290 nan 0.000 0.508 59 G N -2.242 106.535 108.800 -0.039 0.000 2.631 59 G HA2 0.377 4.330 3.960 -0.012 0.000 0.504 59 G HA3 0.377 4.330 3.960 -0.012 0.000 0.504 59 G C -0.060 174.809 174.900 -0.051 0.000 1.306 59 G CA 0.061 45.123 45.100 -0.063 0.000 0.897 59 G HN 2.272 nan 8.290 nan 0.000 0.520 60 C N -1.372 117.888 119.300 -0.067 0.000 2.507 60 C HA 0.845 5.298 4.460 -0.012 0.000 0.319 60 C C 1.077 176.042 174.990 -0.043 0.000 1.208 60 C CA -0.844 58.150 59.018 -0.041 0.000 1.619 60 C CB 0.501 28.226 27.740 -0.026 0.000 2.230 60 C HN 1.077 nan 8.230 nan 0.000 0.492 61 c N 2.940 121.532 118.600 -0.015 0.000 2.403 61 c HA 0.432 4.995 4.570 -0.012 0.000 0.361 61 c C -0.290 173.819 174.090 0.033 0.000 1.274 61 c CA -0.313 56.018 56.329 0.003 0.000 2.433 61 c CB 0.379 42.893 42.510 0.007 0.000 2.323 61 c HN 0.795 nan 8.230 nan 0.000 0.614 62 P HA -0.086 nan 4.420 nan 0.000 0.217 62 P C -0.328 177.011 177.300 0.065 0.000 1.151 62 P CA 1.703 64.854 63.100 0.085 0.000 0.849 62 P CB -0.043 31.707 31.700 0.084 0.000 0.787 63 D N -4.221 116.206 120.400 0.044 0.000 2.643 63 D HA 0.084 4.717 4.640 -0.012 0.000 0.283 63 D C 0.055 176.370 176.300 0.025 0.000 1.242 63 D CA -0.670 53.351 54.000 0.036 0.000 0.863 63 D CB -0.212 40.608 40.800 0.033 0.000 1.382 63 D HN -0.206 nan 8.370 nan 0.000 0.444 64 D N -0.688 119.725 120.400 0.021 0.000 2.310 64 D HA -0.023 4.610 4.640 -0.012 0.000 0.212 64 D C 1.854 178.162 176.300 0.013 0.000 0.965 64 D CA 1.282 55.291 54.000 0.015 0.000 0.879 64 D CB -0.763 40.046 40.800 0.014 0.000 0.921 64 D HN 0.539 nan 8.370 nan 0.000 0.510 65 G N 0.126 108.935 108.800 0.015 0.000 2.408 65 G HA2 0.003 3.955 3.960 -0.012 0.000 0.217 65 G HA3 0.003 3.955 3.960 -0.012 0.000 0.217 65 G C 0.793 175.699 174.900 0.011 0.000 1.150 65 G CA 0.216 45.324 45.100 0.012 0.000 0.776 65 G HN 0.305 nan 8.290 nan 0.000 0.542 66 L N 1.051 122.282 121.223 0.013 0.000 2.307 66 L HA 0.446 4.778 4.340 -0.012 0.000 0.282 66 L C 0.028 176.901 176.870 0.006 0.000 1.051 66 L CA -0.812 54.034 54.840 0.010 0.000 0.804 66 L CB 1.722 43.790 42.059 0.015 0.000 1.197 66 L HN 0.366 nan 8.230 nan 0.000 0.431 67 E N 1.408 121.609 120.200 0.002 0.000 2.212 67 E HA 0.365 4.708 4.350 -0.012 0.000 0.270 67 E C -1.168 175.428 176.600 -0.006 0.000 0.956 67 E CA -0.971 55.428 56.400 -0.002 0.000 0.825 67 E CB 2.009 31.708 29.700 -0.003 0.000 1.167 67 E HN 0.517 nan 8.360 nan 0.000 0.400 68 c N 3.796 122.391 118.600 -0.008 0.000 2.200 68 c HA 0.513 5.076 4.570 -0.012 0.000 0.328 68 c C 0.063 174.143 174.090 -0.018 0.000 1.148 68 c CA -0.257 56.064 56.329 -0.013 0.000 1.624 68 c CB -1.573 40.929 42.510 -0.013 0.000 2.167 68 c HN 0.515 nan 8.230 nan 0.000 0.484 69 V N 4.622 124.517 119.914 -0.032 0.000 2.881 69 V HA 0.812 4.925 4.120 -0.012 0.000 0.316 69 V C -2.485 173.551 176.094 -0.096 0.000 1.070 69 V CA -2.305 59.959 62.300 -0.060 0.000 0.976 69 V CB 1.627 33.418 31.823 -0.054 0.000 1.038 69 V HN 0.667 nan 8.190 nan 0.000 0.446 70 P HA 0.276 nan 4.420 nan 0.000 0.278 70 P C 0.201 177.412 177.300 -0.149 0.000 1.238 70 P CA 0.088 63.033 63.100 -0.259 0.000 0.794 70 P CB 1.343 32.673 31.700 -0.617 0.000 0.955 71 T N -1.448 113.048 114.554 -0.097 0.000 3.040 71 T HA 0.442 4.784 4.350 -0.012 0.000 0.266 71 T C 0.678 175.358 174.700 -0.034 0.000 1.005 71 T CA -0.260 61.808 62.100 -0.054 0.000 0.906 71 T CB -0.010 68.840 68.868 -0.030 0.000 1.082 71 T HN 0.595 nan 8.240 nan 0.000 0.531 72 G N 1.414 110.194 108.800 -0.034 0.000 2.761 72 G HA2 0.577 4.530 3.960 -0.012 0.000 0.296 72 G HA3 0.577 4.530 3.960 -0.012 0.000 0.296 72 G C -1.589 173.344 174.900 0.054 0.000 1.416 72 G CA -0.982 44.127 45.100 0.015 0.000 1.105 72 G HN 0.523 nan 8.290 nan 0.000 0.565 73 Q N 0.795 120.650 119.800 0.092 0.000 2.615 73 Q HA 0.812 5.144 4.340 -0.012 0.000 0.298 73 Q C -1.201 174.935 176.000 0.226 0.000 1.023 73 Q CA -1.244 54.661 55.803 0.170 0.000 0.768 73 Q CB 2.566 31.386 28.738 0.138 0.000 1.500 73 Q HN 0.806 nan 8.270 nan 0.000 0.441 74 H N -1.595 117.521 119.070 0.077 0.000 2.981 74 H HA 0.360 4.916 4.556 0.000 0.000 0.327 74 H C -1.277 174.073 175.328 0.037 0.000 1.342 74 H CA -0.978 55.096 56.048 0.043 0.000 1.123 74 H CB 1.022 30.801 29.762 0.028 0.000 1.851 74 H HN 0.631 nan 8.280 nan 0.000 0.531 75 Q N 1.452 121.303 119.800 0.084 0.000 2.261 75 Q HA 0.380 4.712 4.340 -0.012 0.000 0.252 75 Q C 0.063 176.106 176.000 0.071 0.000 0.915 75 Q CA -0.745 55.069 55.803 0.019 0.000 0.915 75 Q CB 2.303 31.063 28.738 0.036 0.000 1.204 75 Q HN 0.478 nan 8.270 nan 0.000 0.421 76 V N 0.538 120.451 119.914 -0.002 0.000 2.313 76 V HA 0.481 4.594 4.120 -0.012 0.000 0.278 76 V C 0.100 176.204 176.094 0.017 0.000 1.017 76 V CA -1.014 61.306 62.300 0.033 0.000 0.823 76 V CB 0.887 32.705 31.823 -0.009 0.000 1.010 76 V HN 0.549 nan 8.190 nan 0.000 0.443 77 R N 5.504 126.022 120.500 0.030 0.000 2.296 77 R HA 0.620 4.952 4.340 -0.012 0.000 0.323 77 R C -0.689 175.618 176.300 0.012 0.000 1.067 77 R CA -0.031 56.079 56.100 0.016 0.000 0.946 77 R CB 0.909 31.220 30.300 0.018 0.000 0.991 77 R HN 0.741 nan 8.270 nan 0.000 0.448 78 M N 2.716 122.319 119.600 0.004 0.000 2.197 78 M HA 0.232 4.704 4.480 -0.012 0.000 0.301 78 M C -0.465 175.835 176.300 0.000 0.000 0.987 78 M CA -0.565 54.737 55.300 0.002 0.000 0.921 78 M CB 2.568 35.166 32.600 -0.004 0.000 1.569 78 M HN 0.276 nan 8.290 nan 0.000 0.431 79 Q N 3.662 123.463 119.800 0.002 0.000 2.255 79 Q HA 0.360 4.693 4.340 -0.012 0.000 0.280 79 Q C -0.929 175.071 176.000 -0.000 0.000 1.068 79 Q CA 0.612 56.416 55.803 0.001 0.000 0.911 79 Q CB 0.716 29.456 28.738 0.002 0.000 1.157 79 Q HN 0.601 nan 8.270 nan 0.000 0.380 80 I N 3.191 123.761 120.570 -0.001 0.000 2.498 80 I HA 0.222 4.384 4.170 -0.012 0.000 0.290 80 I C -0.898 175.219 176.117 0.001 0.000 1.032 80 I CA -1.085 60.215 61.300 -0.001 0.000 1.073 80 I CB 1.599 39.598 38.000 -0.003 0.000 1.251 80 I HN 0.377 nan 8.210 nan 0.000 0.426 81 L N 7.177 128.401 121.223 0.002 0.000 2.276 81 L HA 0.462 4.794 4.340 -0.012 0.000 0.286 81 L C -0.661 176.212 176.870 0.005 0.000 1.061 81 L CA 0.055 54.898 54.840 0.004 0.000 0.807 81 L CB 1.015 43.076 42.059 0.005 0.000 1.177 81 L HN 0.495 nan 8.230 nan 0.000 0.429 82 M N 7.329 126.933 119.600 0.007 0.000 2.060 82 M HA 0.410 4.882 4.480 -0.012 0.000 0.342 82 M C -0.326 175.983 176.300 0.015 0.000 1.031 82 M CA -0.243 55.062 55.300 0.008 0.000 0.981 82 M CB 0.777 33.380 32.600 0.005 0.000 1.376 82 M HN 0.481 nan 8.290 nan 0.000 0.397 83 I N -0.396 120.184 120.570 0.016 0.000 2.648 83 I HA 0.803 4.965 4.170 -0.012 0.000 0.284 83 I C 0.387 176.524 176.117 0.033 0.000 1.153 83 I CA 0.076 61.389 61.300 0.023 0.000 1.426 83 I CB 0.283 38.293 38.000 0.017 0.000 1.381 83 I HN 0.847 nan 8.210 nan 0.000 0.571 84 R N 4.305 124.836 120.500 0.052 0.000 4.263 84 R HA 0.240 4.572 4.340 -0.012 0.000 0.254 84 R C -1.810 174.577 176.300 0.145 0.000 0.905 84 R CA -0.053 56.095 56.100 0.080 0.000 0.690 84 R CB -0.373 nan 30.300 nan 0.000 1.942 84 R HN 0.844 nan 8.270 nan 0.000 0.391 85 Y N 2.949 123.248 120.300 -0.002 0.000 2.335 85 Y HA 0.616 5.159 4.550 -0.013 0.000 0.339 85 Y C -1.826 174.073 175.900 -0.001 0.000 0.987 85 Y CA -1.630 56.469 58.100 -0.001 0.000 1.140 85 Y CB 2.229 40.688 38.460 -0.001 0.000 1.173 85 Y HN 0.679 nan 8.280 nan 0.000 0.486 86 P HA 0.055 nan 4.420 nan 0.000 0.230 86 P C -0.313 177.065 177.300 0.130 0.000 0.969 86 P CA 0.058 63.424 63.100 0.443 0.000 1.188 86 P CB 0.776 32.723 31.700 0.411 0.000 0.869 87 S N 1.447 117.218 115.700 0.119 0.000 2.695 87 S HA 0.416 4.879 4.470 -0.012 0.000 0.275 87 S C 0.232 174.871 174.600 0.066 0.000 1.203 87 S CA -0.407 57.831 58.200 0.063 0.000 1.061 87 S CB -0.899 62.328 63.200 0.044 0.000 1.152 87 S HN 0.194 nan 8.310 nan 0.000 0.495 88 S N 3.189 118.926 115.700 0.062 0.000 2.593 88 S HA 0.621 5.084 4.470 -0.012 0.000 0.269 88 S C 0.324 174.942 174.600 0.031 0.000 1.334 88 S CA -0.608 57.624 58.200 0.053 0.000 1.015 88 S CB 0.821 64.051 63.200 0.050 0.000 0.912 88 S HN 1.031 nan 8.310 nan 0.000 0.541 89 Q N 0.494 120.307 119.800 0.022 0.000 2.297 89 Q HA 0.722 5.055 4.340 -0.012 0.000 0.268 89 Q C -0.711 175.294 176.000 0.009 0.000 1.045 89 Q CA -1.089 54.722 55.803 0.014 0.000 0.861 89 Q CB 1.010 29.753 28.738 0.009 0.000 1.344 89 Q HN 0.915 nan 8.270 nan 0.000 0.452 90 L N 1.042 122.269 121.223 0.007 0.000 2.307 90 L HA 0.868 5.201 4.340 -0.012 0.000 0.282 90 L C 0.379 177.250 176.870 0.002 0.000 1.051 90 L CA -0.051 54.792 54.840 0.005 0.000 0.804 90 L CB 1.383 43.444 42.059 0.005 0.000 1.197 90 L HN 0.836 nan 8.230 nan 0.000 0.431 91 G N 3.329 112.130 108.800 0.001 0.000 3.251 91 G HA2 0.636 4.588 3.960 -0.012 0.000 0.248 91 G HA3 0.636 4.588 3.960 -0.012 0.000 0.248 91 G C -1.383 173.517 174.900 -0.000 0.000 1.320 91 G CA -0.466 44.634 45.100 -0.000 0.000 0.982 91 G HN 0.527 nan 8.290 nan 0.000 0.575 92 E N -0.811 119.388 120.200 -0.001 0.000 2.393 92 E HA 0.611 4.954 4.350 -0.012 0.000 0.273 92 E C -0.580 176.019 176.600 -0.002 0.000 0.918 92 E CA -0.633 55.767 56.400 -0.001 0.000 0.773 92 E CB 2.384 32.085 29.700 0.001 0.000 1.275 92 E HN 0.772 nan 8.360 nan 0.000 0.451 93 M N -1.714 117.884 119.600 -0.003 0.000 2.534 93 M HA 0.607 5.079 4.480 -0.012 0.000 0.280 93 M C -1.423 174.873 176.300 -0.006 0.000 1.217 93 M CA -0.528 54.769 55.300 -0.005 0.000 0.893 93 M CB 2.279 34.874 32.600 -0.009 0.000 1.730 93 M HN 0.124 nan 8.290 nan 0.000 0.483 94 S N 1.987 117.683 115.700 -0.007 0.000 2.532 94 S HA 0.936 5.399 4.470 -0.012 0.000 0.301 94 S C -0.842 173.745 174.600 -0.022 0.000 1.083 94 S CA -0.682 57.512 58.200 -0.009 0.000 1.025 94 S CB 1.506 64.705 63.200 -0.001 0.000 1.056 94 S HN 0.647 nan 8.310 nan 0.000 0.494 95 L N 0.865 122.065 121.223 -0.038 0.000 2.223 95 L HA 0.777 5.110 4.340 -0.012 0.000 0.243 95 L C 0.016 176.835 176.870 -0.086 0.000 1.105 95 L CA -0.919 53.886 54.840 -0.059 0.000 0.943 95 L CB 0.858 42.874 42.059 -0.073 0.000 1.542 95 L HN 0.639 nan 8.230 nan 0.000 0.437 96 E N 0.627 120.760 120.200 -0.113 0.000 2.183 96 E HA 0.439 4.782 4.350 -0.012 0.000 0.250 96 E C -0.823 175.614 176.600 -0.271 0.000 0.901 96 E CA -0.547 55.778 56.400 -0.126 0.000 0.741 96 E CB 1.278 30.971 29.700 -0.012 0.000 1.182 96 E HN 0.506 nan 8.360 nan 0.000 0.425 97 E N 1.174 121.133 120.200 -0.402 0.000 2.266 97 E HA 0.384 4.727 4.350 -0.012 0.000 0.277 97 E C -0.739 175.718 176.600 -0.237 0.000 1.018 97 E CA -0.490 55.624 56.400 -0.476 0.000 0.840 97 E CB 0.646 29.968 29.700 -0.631 0.000 1.082 97 E HN 0.781 nan 8.360 nan 0.000 0.395 98 H N 1.726 120.727 119.070 -0.115 0.000 2.459 98 H HA 0.150 4.697 4.556 -0.014 0.000 0.332 98 H C 0.566 175.927 175.328 0.056 0.000 1.094 98 H CA -0.539 55.498 56.048 -0.018 0.000 1.224 98 H CB 1.747 31.496 29.762 -0.021 0.000 1.449 98 H HN 0.597 nan 8.280 nan 0.000 0.484 99 S N 2.511 118.343 115.700 0.220 0.000 2.460 99 S HA 0.049 4.512 4.470 -0.012 0.000 0.226 99 S C 0.513 175.164 174.600 0.086 0.000 1.057 99 S CA -0.062 58.230 58.200 0.153 0.000 0.948 99 S CB 0.537 63.819 63.200 0.137 0.000 0.822 99 S HN 0.544 nan 8.310 nan 0.000 0.512 100 Q N -0.333 119.504 119.800 0.062 0.000 2.423 100 Q HA 0.649 4.981 4.340 -0.012 0.000 0.278 100 Q C -1.235 174.767 176.000 0.003 0.000 1.097 100 Q CA -0.633 55.186 55.803 0.027 0.000 0.809 100 Q CB 2.008 30.755 28.738 0.014 0.000 1.391 100 Q HN 0.407 nan 8.270 nan 0.000 0.428 101 c N 0.172 118.769 118.600 -0.004 0.000 3.108 101 c HA 0.837 5.399 4.570 -0.012 0.000 0.321 101 c C -0.498 173.579 174.090 -0.021 0.000 1.357 101 c CA -0.549 55.766 56.329 -0.024 0.000 1.562 101 c CB 2.351 44.855 42.510 -0.011 0.000 2.003 101 c HN 1.045 nan 8.230 nan 0.000 0.460 102 E N -1.023 119.162 120.200 -0.026 0.000 2.401 102 E HA 0.397 4.739 4.350 -0.012 0.000 0.280 102 E C -1.869 174.721 176.600 -0.015 0.000 1.039 102 E CA -0.586 55.804 56.400 -0.016 0.000 0.814 102 E CB 0.597 30.290 29.700 -0.012 0.000 1.275 102 E HN 0.592 nan 8.360 nan 0.000 0.448 103 c N 2.356 120.952 118.600 -0.007 0.000 2.416 103 c HA 0.436 4.998 4.570 -0.012 0.000 0.355 103 c C 0.161 174.251 174.090 -0.000 0.000 1.211 103 c CA -0.286 56.042 56.329 -0.002 0.000 1.699 103 c CB -1.412 41.102 42.510 0.007 0.000 2.310 103 c HN 0.416 nan 8.230 nan 0.000 0.539 104 R N 3.481 123.979 120.500 -0.005 0.000 2.664 104 R HA 0.440 4.773 4.340 -0.012 0.000 0.286 104 R C -2.700 173.599 176.300 -0.001 0.000 0.967 104 R CA -1.567 54.531 56.100 -0.004 0.000 0.933 104 R CB 1.453 31.747 30.300 -0.010 0.000 1.146 104 R HN 0.350 nan 8.270 nan 0.000 0.468 105 P HA 0.040 nan 4.420 nan 0.000 0.271 105 P C -0.962 176.339 177.300 0.001 0.000 1.216 105 P CA -0.120 62.982 63.100 0.003 0.000 0.771 105 P CB 0.500 32.203 31.700 0.004 0.000 0.864 106 K N 2.482 122.883 120.400 0.002 0.000 2.401 106 K HA 0.019 4.332 4.320 -0.012 0.000 0.278 106 K C 1.182 177.782 176.600 0.000 0.000 1.018 106 K CA 0.183 56.470 56.287 0.000 0.000 0.981 106 K CB 0.382 32.883 32.500 0.002 0.000 0.933 106 K HN 0.323 nan 8.250 nan 0.000 0.477 107 K N 1.868 122.267 120.400 -0.001 0.000 2.217 107 K HA -0.098 4.215 4.320 -0.012 0.000 0.202 107 K C 0.693 177.293 176.600 -0.000 0.000 1.051 107 K CA 1.246 57.532 56.287 -0.001 0.000 0.952 107 K CB 0.129 32.627 32.500 -0.002 0.000 0.736 107 K HN 0.633 nan 8.250 nan 0.000 0.453 108 K N 0.000 120.400 120.400 0.000 0.000 2.780 108 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 108 K CA 0.000 nan 56.287 nan 0.000 0.838 108 K CB 0.000 nan 32.500 nan 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543