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 1a6w_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHWVFG DATA SEQUENCE GGTKLTVLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.497 177.584 -0.145 0.000 1.274 2 A CA 0.000 51.842 52.037 -0.326 0.000 0.836 2 A CB 0.000 18.470 19.000 -0.883 0.000 0.831 3 V N 1.806 121.684 119.914 -0.059 0.000 2.417 3 V HA 0.559 4.678 4.120 -0.001 0.000 0.291 3 V C -0.151 175.986 176.094 0.073 0.000 1.024 3 V CA -0.604 61.710 62.300 0.023 0.000 0.861 3 V CB 1.559 33.397 31.823 0.026 0.000 0.985 3 V HN 0.768 nan 8.190 nan 0.000 0.436 4 V N 4.222 124.206 119.914 0.116 0.000 2.394 4 V HA 0.485 4.605 4.120 -0.001 0.000 0.282 4 V C 0.292 176.457 176.094 0.119 0.000 1.031 4 V CA -0.156 62.225 62.300 0.136 0.000 0.881 4 V CB 1.871 33.789 31.823 0.159 0.000 0.982 4 V HN 0.964 nan 8.190 nan 0.000 0.451 5 T N 5.567 120.183 114.554 0.104 0.000 2.829 5 T HA 0.596 4.945 4.350 -0.001 0.000 0.280 5 T C -0.578 174.187 174.700 0.108 0.000 0.999 5 T CA -0.534 61.627 62.100 0.100 0.000 0.983 5 T CB 1.601 70.518 68.868 0.082 0.000 0.968 5 T HN 0.693 nan 8.240 nan 0.000 0.446 6 Q N 1.214 121.082 119.800 0.114 0.000 2.423 6 Q HA 0.413 4.752 4.340 -0.001 0.000 0.278 6 Q C -0.931 175.134 176.000 0.108 0.000 1.097 6 Q CA -1.092 54.791 55.803 0.134 0.000 0.809 6 Q CB 2.139 30.968 28.738 0.150 0.000 1.391 6 Q HN 0.523 nan 8.270 nan 0.000 0.428 7 E N 0.216 120.481 120.200 0.108 0.000 2.415 7 E HA 0.003 4.352 4.350 -0.001 0.000 0.262 7 E C 0.259 176.899 176.600 0.066 0.000 1.038 7 E CA 0.315 56.761 56.400 0.076 0.000 0.921 7 E CB 0.656 30.395 29.700 0.064 0.000 0.950 7 E HN 0.471 nan 8.360 nan 0.000 0.438 8 S N 0.896 116.626 115.700 0.051 0.000 2.345 8 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 8 S C 0.365 174.984 174.600 0.031 0.000 1.031 8 S CA 1.112 59.336 58.200 0.040 0.000 0.996 8 S CB 0.142 63.363 63.200 0.036 0.000 0.882 8 S HN 0.631 nan 8.310 nan 0.000 0.445 9 A N 0.001 122.840 122.820 0.031 0.000 2.549 9 A HA 0.753 5.072 4.320 -0.001 0.000 0.297 9 A C -1.586 176.013 177.584 0.025 0.000 1.061 9 A CA -0.586 51.467 52.037 0.027 0.000 0.690 9 A CB 1.115 20.128 19.000 0.021 0.000 1.287 9 A HN 0.279 nan 8.150 nan 0.000 0.402 10 L N 0.979 122.216 121.223 0.024 0.000 2.445 10 L HA 0.663 5.002 4.340 -0.001 0.000 0.262 10 L C -0.694 176.181 176.870 0.009 0.000 0.974 10 L CA -0.532 54.315 54.840 0.011 0.000 0.822 10 L CB 2.919 44.978 42.059 0.000 0.000 1.339 10 L HN 0.775 nan 8.230 nan 0.000 0.409 11 T N 0.474 115.028 114.554 0.000 0.000 2.824 11 T HA 0.576 4.925 4.350 -0.001 0.000 0.282 11 T C -0.427 174.266 174.700 -0.012 0.000 0.993 11 T CA -0.355 61.744 62.100 -0.001 0.000 0.967 11 T CB 2.214 71.082 68.868 0.000 0.000 0.960 11 T HN 0.607 nan 8.240 nan 0.000 0.441 12 T N 0.985 115.531 114.554 -0.014 0.000 2.804 12 T HA 0.720 5.070 4.350 -0.001 0.000 0.290 12 T C -1.019 173.669 174.700 -0.020 0.000 1.099 12 T CA -0.445 61.640 62.100 -0.025 0.000 1.011 12 T CB 1.659 70.502 68.868 -0.042 0.000 1.291 12 T HN 0.478 nan 8.240 nan 0.000 0.523 13 S N 1.745 117.430 115.700 -0.026 0.000 2.599 13 S HA 0.705 5.174 4.470 -0.001 0.000 0.294 13 S C -2.769 171.813 174.600 -0.029 0.000 1.094 13 S CA -1.136 57.051 58.200 -0.022 0.000 0.931 13 S CB 1.762 64.950 63.200 -0.021 0.000 1.093 13 S HN 0.551 nan 8.310 nan 0.000 0.488 14 P HA 0.220 nan 4.420 nan 0.000 0.265 14 P C 0.849 178.127 177.300 -0.036 0.000 1.193 14 P CA 0.939 64.022 63.100 -0.029 0.000 0.765 14 P CB 0.202 31.890 31.700 -0.020 0.000 0.823 15 G N 1.161 109.933 108.800 -0.047 0.000 2.225 15 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.254 15 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.254 15 G C 0.243 175.107 174.900 -0.060 0.000 0.988 15 G CA -0.194 44.875 45.100 -0.052 0.000 0.625 15 G HN 0.516 nan 8.290 nan 0.000 0.527 16 E N 0.758 120.921 120.200 -0.061 0.000 2.371 16 E HA 0.483 4.832 4.350 -0.001 0.000 0.257 16 E C 0.117 176.664 176.600 -0.088 0.000 1.134 16 E CA 0.145 56.506 56.400 -0.065 0.000 0.919 16 E CB 0.521 30.187 29.700 -0.055 0.000 1.025 16 E HN 0.161 nan 8.360 nan 0.000 0.438 17 T N 0.729 115.231 114.554 -0.087 0.000 2.795 17 T HA 0.410 4.759 4.350 -0.001 0.000 0.282 17 T C -0.491 174.143 174.700 -0.109 0.000 0.980 17 T CA -0.465 61.570 62.100 -0.108 0.000 1.012 17 T CB 1.060 69.871 68.868 -0.095 0.000 0.936 17 T HN 0.172 nan 8.240 nan 0.000 0.457 18 V N 3.357 123.186 119.914 -0.140 0.000 2.876 18 V HA 0.746 4.866 4.120 -0.001 0.000 0.312 18 V C -0.832 175.163 176.094 -0.165 0.000 1.085 18 V CA -0.341 61.878 62.300 -0.135 0.000 0.945 18 V CB 2.640 34.384 31.823 -0.132 0.000 1.017 18 V HN 0.952 nan 8.190 nan 0.000 0.428 19 T N 7.167 121.639 114.554 -0.137 0.000 2.848 19 T HA 0.622 4.971 4.350 -0.001 0.000 0.285 19 T C -0.826 173.795 174.700 -0.132 0.000 0.995 19 T CA -0.316 61.692 62.100 -0.152 0.000 0.970 19 T CB 1.134 69.939 68.868 -0.106 0.000 0.976 19 T HN 0.552 nan 8.240 nan 0.000 0.441 20 L N 3.230 124.337 121.223 -0.194 0.000 2.334 20 L HA 0.760 5.099 4.340 -0.001 0.000 0.276 20 L C 0.680 177.569 176.870 0.032 0.000 1.014 20 L CA -1.008 53.772 54.840 -0.100 0.000 0.815 20 L CB 1.776 43.734 42.059 -0.169 0.000 1.268 20 L HN 0.708 nan 8.230 nan 0.000 0.428 21 T N -1.582 113.094 114.554 0.203 0.000 2.924 21 T HA 0.507 4.856 4.350 -0.001 0.000 0.291 21 T C -0.773 174.158 174.700 0.386 0.000 1.045 21 T CA -0.734 61.543 62.100 0.296 0.000 1.015 21 T CB 1.940 70.903 68.868 0.159 0.000 1.103 21 T HN 0.654 nan 8.240 nan 0.000 0.496 22 c N 3.645 122.445 118.600 0.332 0.000 2.407 22 c HA 0.711 5.280 4.570 -0.001 0.000 0.328 22 c C -0.001 174.159 174.090 0.117 0.000 1.137 22 c CA -0.724 55.703 56.329 0.163 0.000 1.390 22 c CB -0.813 41.705 42.510 0.012 0.000 1.989 22 c HN 1.127 nan 8.230 nan 0.000 0.432 23 R N 3.733 124.294 120.500 0.102 0.000 2.532 23 R HA 0.749 5.089 4.340 -0.001 0.000 0.295 23 R C -0.461 175.896 176.300 0.095 0.000 0.968 23 R CA -0.216 55.937 56.100 0.089 0.000 0.916 23 R CB 1.590 31.939 30.300 0.081 0.000 1.124 23 R HN 0.550 nan 8.270 nan 0.000 0.463 24 S N 0.794 116.554 115.700 0.100 0.000 2.541 24 S HA 0.095 4.565 4.470 -0.001 0.000 0.283 24 S C 1.130 175.790 174.600 0.100 0.000 1.196 24 S CA -0.310 57.976 58.200 0.143 0.000 1.062 24 S CB 1.398 64.710 63.200 0.187 0.000 1.009 24 S HN 0.774 nan 8.310 nan 0.000 0.502 25 S N 2.675 118.424 115.700 0.082 0.000 2.383 25 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 25 S C 1.745 176.359 174.600 0.025 0.000 1.026 25 S CA 1.533 59.753 58.200 0.034 0.000 0.981 25 S CB -1.356 61.840 63.200 -0.007 0.000 0.818 25 S HN 0.970 nan 8.310 nan 0.000 0.472 26 T N -1.522 113.052 114.554 0.034 0.000 3.194 26 T HA 0.526 4.876 4.350 -0.001 0.000 0.251 26 T C 0.988 175.719 174.700 0.052 0.000 1.132 26 T CA 0.422 62.542 62.100 0.033 0.000 1.028 26 T CB -0.564 68.324 68.868 0.033 0.000 0.976 26 T HN 1.162 nan 8.240 nan 0.000 0.535 27 G N 0.597 109.431 108.800 0.057 0.000 2.270 27 G HA2 0.389 4.348 3.960 -0.001 0.000 0.268 27 G HA3 0.389 4.348 3.960 -0.001 0.000 0.268 27 G C -0.490 174.438 174.900 0.048 0.000 1.312 27 G CA -0.447 44.680 45.100 0.044 0.000 1.050 27 G HN 0.845 nan 8.290 nan 0.000 0.474 28 A N -0.797 122.043 122.820 0.032 0.000 2.462 28 A HA 0.577 4.896 4.320 -0.001 0.000 0.243 28 A C 0.694 178.288 177.584 0.017 0.000 1.076 28 A CA 0.402 52.454 52.037 0.025 0.000 0.773 28 A CB 0.482 19.491 19.000 0.014 0.000 1.010 28 A HN 1.752 nan 8.150 nan 0.000 0.493 29 V N 3.004 122.926 119.914 0.013 0.000 2.488 29 V HA 0.418 4.537 4.120 -0.001 0.000 0.277 29 V C 1.056 177.132 176.094 -0.030 0.000 1.046 29 V CA 0.540 62.830 62.300 -0.016 0.000 0.986 29 V CB 0.651 32.474 31.823 -0.000 0.000 0.989 29 V HN 1.188 nan 8.190 nan 0.000 0.475 30 T N 0.470 114.985 114.554 -0.066 0.000 2.804 30 T HA 0.283 4.632 4.350 -0.001 0.000 0.272 30 T C 1.223 175.850 174.700 -0.121 0.000 0.986 30 T CA 0.198 62.255 62.100 -0.073 0.000 0.999 30 T CB 1.458 70.285 68.868 -0.067 0.000 1.307 30 T HN 0.670 nan 8.240 nan 0.000 0.586 31 T N -1.748 112.719 114.554 -0.145 0.000 3.085 31 T HA 0.029 4.379 4.350 -0.001 0.000 0.263 31 T C 1.875 176.300 174.700 -0.458 0.000 1.127 31 T CA 0.862 62.817 62.100 -0.241 0.000 1.103 31 T CB -0.710 68.047 68.868 -0.185 0.000 0.921 31 T HN 0.420 nan 8.240 nan 0.000 0.510 32 S N 1.955 117.458 115.700 -0.329 0.000 2.555 32 S HA 0.076 4.545 4.470 -0.001 0.000 0.230 32 S C 1.472 175.960 174.600 -0.187 0.000 0.978 32 S CA 0.422 58.453 58.200 -0.280 0.000 0.934 32 S CB -0.435 62.714 63.200 -0.084 0.000 0.766 32 S HN 0.707 nan 8.310 nan 0.000 0.533 33 N N 0.105 118.668 118.700 -0.227 0.000 2.336 33 N HA 0.135 4.874 4.740 -0.001 0.000 0.189 33 N C -0.775 174.731 175.510 -0.006 0.000 1.113 33 N CA -0.148 52.795 53.050 -0.179 0.000 0.858 33 N CB -0.066 38.246 38.487 -0.292 0.000 0.970 33 N HN 0.246 nan 8.380 nan 0.000 0.471 34 Y N 0.163 120.447 120.300 -0.026 0.000 2.973 34 Y HA -0.307 4.243 4.550 -0.001 0.000 0.210 34 Y C 0.590 176.578 175.900 0.146 0.000 1.191 34 Y CA -0.233 57.900 58.100 0.056 0.000 0.991 34 Y CB -2.295 36.188 38.460 0.039 0.000 1.231 34 Y HN 0.072 nan 8.280 nan 0.000 0.504 35 A N 1.344 124.244 122.820 0.133 0.000 2.580 35 A HA 0.130 4.449 4.320 -0.001 0.000 0.244 35 A C 0.582 178.220 177.584 0.090 0.000 1.045 35 A CA 0.173 52.253 52.037 0.072 0.000 0.761 35 A CB 0.091 19.116 19.000 0.041 0.000 0.962 35 A HN 0.641 nan 8.150 nan 0.000 0.512 36 N N 1.104 119.777 118.700 -0.045 0.000 2.314 36 N HA 0.472 5.211 4.740 -0.001 0.000 0.304 36 N C -1.667 173.712 175.510 -0.219 0.000 1.073 36 N CA -0.189 52.828 53.050 -0.055 0.000 0.822 36 N CB 1.459 39.851 38.487 -0.158 0.000 1.280 36 N HN 0.723 nan 8.380 nan 0.000 0.489 37 W N 1.446 122.815 121.300 0.114 0.000 2.600 37 W HA 0.525 5.184 4.660 -0.001 0.000 0.325 37 W C -0.523 176.101 176.519 0.175 0.000 1.034 37 W CA -0.528 56.920 57.345 0.171 0.000 1.226 37 W CB 1.395 30.952 29.460 0.163 0.000 1.379 37 W HN -0.027 nan 8.180 nan 0.000 0.466 38 V N 3.202 123.392 119.914 0.460 0.000 2.735 38 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 38 V C -0.583 175.707 176.094 0.327 0.000 1.061 38 V CA -1.087 61.429 62.300 0.360 0.000 0.913 38 V CB 1.991 34.045 31.823 0.385 0.000 1.005 38 V HN 0.487 nan 8.190 nan 0.000 0.428 39 Q N 2.966 122.834 119.800 0.113 0.000 2.316 39 Q HA 0.465 4.805 4.340 -0.001 0.000 0.264 39 Q C -0.867 174.939 176.000 -0.323 0.000 0.987 39 Q CA -0.475 55.207 55.803 -0.202 0.000 0.852 39 Q CB 1.846 30.394 28.738 -0.318 0.000 1.287 39 Q HN 0.831 nan 8.270 nan 0.000 0.448 40 E N 4.185 124.097 120.200 -0.480 0.000 2.092 40 E HA 0.243 4.593 4.350 -0.001 0.000 0.271 40 E C -1.011 175.316 176.600 -0.454 0.000 0.919 40 E CA -0.591 55.361 56.400 -0.747 0.000 0.760 40 E CB 0.845 30.061 29.700 -0.805 0.000 1.106 40 E HN 0.352 nan 8.360 nan 0.000 0.408 41 K N 3.913 124.094 120.400 -0.365 0.000 2.123 41 K HA 0.435 4.754 4.320 -0.001 0.000 0.248 41 K C -2.480 174.000 176.600 -0.199 0.000 0.969 41 K CA -2.284 53.867 56.287 -0.227 0.000 0.882 41 K CB 1.029 33.436 32.500 -0.155 0.000 1.080 41 K HN 0.415 nan 8.250 nan 0.000 0.441 42 P HA 0.017 nan 4.420 nan 0.000 0.264 42 P C -0.100 177.123 177.300 -0.129 0.000 1.183 42 P CA 1.309 64.323 63.100 -0.145 0.000 0.763 42 P CB -0.031 31.611 31.700 -0.097 0.000 0.807 43 D N 0.858 121.158 120.400 -0.167 0.000 3.092 43 D HA -0.171 4.468 4.640 -0.001 0.000 0.214 43 D C 0.358 176.637 176.300 -0.035 0.000 1.081 43 D CA 0.539 54.479 54.000 -0.100 0.000 0.874 43 D CB -2.948 nan 40.800 nan 0.000 1.085 43 D HN 0.852 nan 8.370 nan 0.000 0.441 44 H N -2.914 116.147 119.070 -0.014 0.000 2.713 44 H HA -0.120 4.436 4.556 -0.001 0.000 0.311 44 H C 0.274 175.646 175.328 0.073 0.000 1.175 44 H CA 0.788 56.866 56.048 0.050 0.000 1.143 44 H CB -1.112 28.719 29.762 0.115 0.000 1.434 44 H HN 0.900 nan 8.280 nan 0.000 0.418 45 L N 1.223 122.446 121.223 0.001 0.000 2.262 45 L HA 0.414 4.753 4.340 -0.001 0.000 0.288 45 L C -0.648 176.139 176.870 -0.138 0.000 1.035 45 L CA -0.095 54.748 54.840 0.006 0.000 0.820 45 L CB 0.173 42.212 42.059 -0.033 0.000 1.204 45 L HN 0.099 nan 8.230 nan 0.000 0.424 46 F N 2.854 122.802 119.950 -0.003 0.000 2.421 46 F HA 0.619 5.145 4.527 -0.001 0.000 0.337 46 F C 0.606 176.393 175.800 -0.022 0.000 1.105 46 F CA -0.265 57.727 58.000 -0.014 0.000 1.049 46 F CB 2.056 41.036 39.000 -0.034 0.000 1.139 46 F HN 0.354 nan 8.300 nan 0.000 0.479 47 T N 1.972 116.594 114.554 0.113 0.000 2.916 47 T HA 0.632 4.982 4.350 -0.001 0.000 0.298 47 T C -0.356 174.390 174.700 0.076 0.000 1.031 47 T CA -0.672 61.466 62.100 0.063 0.000 0.993 47 T CB 1.095 69.961 68.868 -0.003 0.000 1.045 47 T HN 0.827 nan 8.240 nan 0.000 0.454 48 G N 3.623 112.460 108.800 0.063 0.000 2.355 48 G HA2 0.510 4.470 3.960 -0.001 0.000 0.276 48 G HA3 0.510 4.470 3.960 -0.001 0.000 0.276 48 G C 0.646 175.570 174.900 0.040 0.000 1.198 48 G CA -0.536 44.605 45.100 0.067 0.000 0.876 48 G HN 0.778 nan 8.290 nan 0.000 0.478 49 L N 2.467 123.733 121.223 0.071 0.000 2.347 49 L HA 0.356 4.695 4.340 -0.001 0.000 0.196 49 L C 0.336 177.253 176.870 0.078 0.000 1.072 49 L CA 0.379 55.226 54.840 0.011 0.000 0.817 49 L CB -0.101 41.922 42.059 -0.059 0.000 1.029 49 L HN 0.308 nan 8.230 nan 0.000 0.478 50 I N -0.060 120.618 120.570 0.180 0.000 2.545 50 I HA 0.577 4.746 4.170 -0.001 0.000 0.292 50 I C -0.091 176.147 176.117 0.201 0.000 1.040 50 I CA -0.324 61.105 61.300 0.216 0.000 1.068 50 I CB 1.364 39.571 38.000 0.345 0.000 1.251 50 I HN -0.018 nan 8.210 nan 0.000 0.424 51 G N 1.729 110.623 108.800 0.156 0.000 2.619 51 G HA2 0.547 4.507 3.960 -0.001 0.000 0.296 51 G HA3 0.547 4.507 3.960 -0.001 0.000 0.296 51 G C 0.202 175.201 174.900 0.165 0.000 1.334 51 G CA -0.342 44.839 45.100 0.135 0.000 0.934 51 G HN 1.016 nan 8.290 nan 0.000 0.476 52 G N -0.014 108.917 108.800 0.218 0.000 2.395 52 G HA2 0.047 4.006 3.960 -0.001 0.000 0.300 52 G HA3 0.047 4.006 3.960 -0.001 0.000 0.300 52 G C 1.092 176.065 174.900 0.122 0.000 0.998 52 G CA 1.334 46.574 45.100 0.234 0.000 1.046 52 G HN 2.043 nan 8.290 nan 0.000 0.513 53 T N -1.953 112.682 114.554 0.135 0.000 13.029 53 T HA -0.372 3.977 4.350 -0.001 0.000 0.417 53 T C 1.460 176.258 174.700 0.163 0.000 1.457 53 T CA 2.454 64.633 62.100 0.132 0.000 2.388 53 T CB -1.420 67.478 68.868 0.050 0.000 2.799 53 T HN 1.756 nan 8.240 nan 0.000 0.661 54 N N 0.677 119.448 118.700 0.118 0.000 2.184 54 N HA 0.121 4.860 4.740 -0.001 0.000 0.234 54 N C -0.783 174.782 175.510 0.091 0.000 1.282 54 N CA -0.544 52.567 53.050 0.101 0.000 0.877 54 N CB 0.563 39.090 38.487 0.066 0.000 1.184 54 N HN 0.313 nan 8.380 nan 0.000 0.510 55 N N 2.197 120.956 118.700 0.099 0.000 2.408 55 N HA 0.076 4.816 4.740 -0.001 0.000 0.257 55 N C -0.733 174.829 175.510 0.086 0.000 1.064 55 N CA -0.127 52.972 53.050 0.081 0.000 0.952 55 N CB 1.852 40.385 38.487 0.077 0.000 1.093 55 N HN 0.335 nan 8.380 nan 0.000 0.490 56 R N 1.465 122.009 120.500 0.074 0.000 2.390 56 R HA 0.425 4.764 4.340 -0.001 0.000 0.291 56 R C -0.198 176.134 176.300 0.055 0.000 1.070 56 R CA -0.526 55.617 56.100 0.073 0.000 1.014 56 R CB 0.604 30.951 30.300 0.078 0.000 1.007 56 R HN 0.573 nan 8.270 nan 0.000 0.466 57 A N 5.747 128.594 122.820 0.045 0.000 2.386 57 A HA 0.349 4.668 4.320 -0.001 0.000 0.248 57 A C -2.163 175.437 177.584 0.027 0.000 1.082 57 A CA -1.441 50.614 52.037 0.030 0.000 0.789 57 A CB 0.021 19.034 19.000 0.021 0.000 1.025 57 A HN 0.597 nan 8.150 nan 0.000 0.490 58 P HA 0.287 nan 4.420 nan 0.000 0.265 58 P C 1.005 178.317 177.300 0.020 0.000 1.193 58 P CA 1.704 64.817 63.100 0.022 0.000 0.765 58 P CB 0.686 32.396 31.700 0.017 0.000 0.823 59 G N 1.139 109.954 108.800 0.026 0.000 2.225 59 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 59 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 59 G C 0.118 175.038 174.900 0.034 0.000 0.988 59 G CA -0.078 45.038 45.100 0.027 0.000 0.625 59 G HN 0.540 nan 8.290 nan 0.000 0.527 60 V N 3.126 123.061 119.914 0.035 0.000 2.555 60 V HA 0.410 4.529 4.120 -0.001 0.000 0.286 60 V C -1.150 175.021 176.094 0.128 0.000 1.044 60 V CA -1.094 61.232 62.300 0.044 0.000 1.026 60 V CB 1.108 32.926 31.823 -0.008 0.000 0.981 60 V HN 0.186 nan 8.190 nan 0.000 0.480 61 P HA 0.088 nan 4.420 nan 0.000 0.268 61 P C 0.462 177.890 177.300 0.212 0.000 1.208 61 P CA -0.043 63.182 63.100 0.207 0.000 0.777 61 P CB 0.604 32.452 31.700 0.247 0.000 0.875 62 A N 3.202 126.086 122.820 0.106 0.000 2.172 62 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 62 A C 1.836 179.436 177.584 0.026 0.000 1.154 62 A CA 0.991 53.070 52.037 0.069 0.000 0.701 62 A CB -0.883 18.136 19.000 0.031 0.000 0.789 62 A HN 0.665 nan 8.150 nan 0.000 0.465 63 R N -1.734 118.745 120.500 -0.036 0.000 2.316 63 R HA 0.097 4.436 4.340 -0.001 0.000 0.202 63 R C -0.698 175.401 176.300 -0.335 0.000 1.029 63 R CA 0.169 56.149 56.100 -0.201 0.000 1.018 63 R CB -0.405 29.719 30.300 -0.293 0.000 0.888 63 R HN 0.318 nan 8.270 nan 0.000 0.471 64 F N 1.073 120.994 119.950 -0.049 0.000 2.410 64 F HA 0.382 4.908 4.527 -0.001 0.000 0.349 64 F C 0.287 176.044 175.800 -0.071 0.000 1.117 64 F CA -0.488 57.466 58.000 -0.076 0.000 1.104 64 F CB 1.885 40.861 39.000 -0.040 0.000 1.122 64 F HN -0.080 nan 8.300 nan 0.000 0.483 65 S N 2.032 117.757 115.700 0.042 0.000 2.548 65 S HA 0.806 5.275 4.470 -0.001 0.000 0.276 65 S C -0.570 174.001 174.600 -0.049 0.000 1.129 65 S CA -0.549 57.655 58.200 0.007 0.000 0.931 65 S CB 1.336 64.524 63.200 -0.019 0.000 1.068 65 S HN 0.912 nan 8.310 nan 0.000 0.480 66 G N 1.651 110.451 108.800 -0.001 0.000 2.432 66 G HA2 0.746 4.706 3.960 -0.001 0.000 0.331 66 G HA3 0.746 4.706 3.960 -0.001 0.000 0.331 66 G C -0.545 174.382 174.900 0.044 0.000 1.170 66 G CA -0.238 44.865 45.100 0.005 0.000 0.943 66 G HN 1.426 nan 8.290 nan 0.000 0.483 67 S N -0.237 115.500 115.700 0.061 0.000 2.661 67 S HA 0.625 5.094 4.470 -0.001 0.000 0.268 67 S C -1.381 173.269 174.600 0.083 0.000 1.162 67 S CA -0.917 57.317 58.200 0.057 0.000 0.817 67 S CB 0.988 64.200 63.200 0.020 0.000 1.141 67 S HN 0.569 nan 8.310 nan 0.000 0.477 68 L N 1.243 122.500 121.223 0.057 0.000 2.298 68 L HA 0.605 4.944 4.340 -0.001 0.000 0.284 68 L C -1.095 175.800 176.870 0.041 0.000 1.013 68 L CA -0.587 54.288 54.840 0.058 0.000 0.824 68 L CB 1.151 43.232 42.059 0.037 0.000 1.221 68 L HN 0.578 nan 8.230 nan 0.000 0.418 69 I N 2.747 123.345 120.570 0.047 0.000 2.389 69 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 69 I C 0.982 177.120 176.117 0.034 0.000 0.999 69 I CA -0.582 60.737 61.300 0.031 0.000 1.129 69 I CB 1.758 39.772 38.000 0.024 0.000 1.288 69 I HN 0.802 nan 8.210 nan 0.000 0.444 70 G N 5.177 113.992 108.800 0.024 0.000 2.396 70 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.288 70 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.288 70 G C 0.481 175.398 174.900 0.029 0.000 0.926 70 G CA 1.148 46.263 45.100 0.024 0.000 1.211 70 G HN 1.050 nan 8.290 nan 0.000 0.496 71 N N -2.506 116.210 118.700 0.028 0.000 2.965 71 N HA -0.177 4.562 4.740 -0.001 0.000 0.232 71 N C 0.463 175.999 175.510 0.043 0.000 0.913 71 N CA 1.667 54.735 53.050 0.030 0.000 0.981 71 N CB -0.480 38.023 38.487 0.026 0.000 1.077 71 N HN 0.732 nan 8.380 nan 0.000 0.589 72 K N 0.247 120.681 120.400 0.057 0.000 2.328 72 K HA 0.785 5.104 4.320 -0.001 0.000 0.246 72 K C -0.599 176.069 176.600 0.113 0.000 0.955 72 K CA -0.475 55.863 56.287 0.085 0.000 0.817 72 K CB 1.851 34.410 32.500 0.099 0.000 1.208 72 K HN 0.124 nan 8.250 nan 0.000 0.432 73 A N 1.129 124.047 122.820 0.163 0.000 2.327 73 A HA 0.713 5.032 4.320 -0.001 0.000 0.283 73 A C -0.777 177.054 177.584 0.412 0.000 1.127 73 A CA -0.308 51.887 52.037 0.263 0.000 0.810 73 A CB 0.598 19.754 19.000 0.260 0.000 1.066 73 A HN 0.686 nan 8.150 nan 0.000 0.492 74 A N 1.533 124.562 122.820 0.348 0.000 2.449 74 A HA 0.661 4.981 4.320 -0.001 0.000 0.302 74 A C -1.296 176.155 177.584 -0.221 0.000 1.048 74 A CA -0.442 51.675 52.037 0.133 0.000 0.708 74 A CB 1.272 20.292 19.000 0.033 0.000 1.274 74 A HN 1.513 nan 8.150 nan 0.000 0.410 75 L N 1.703 122.507 121.223 -0.698 0.000 2.325 75 L HA 0.719 5.058 4.340 -0.001 0.000 0.281 75 L C -0.478 176.090 176.870 -0.502 0.000 1.004 75 L CA 0.370 54.644 54.840 -0.943 0.000 0.823 75 L CB 1.812 42.812 42.059 -1.764 0.000 1.236 75 L HN 0.632 nan 8.230 nan 0.000 0.415 76 T N 6.481 120.839 114.554 -0.326 0.000 2.779 76 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 76 T C -0.164 174.376 174.700 -0.266 0.000 0.987 76 T CA -0.092 61.860 62.100 -0.247 0.000 0.966 76 T CB 0.852 69.621 68.868 -0.166 0.000 0.933 76 T HN 0.413 nan 8.240 nan 0.000 0.442 77 I N 3.011 123.390 120.570 -0.318 0.000 2.354 77 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 77 I C 0.281 176.208 176.117 -0.317 0.000 1.007 77 I CA -0.617 60.415 61.300 -0.446 0.000 1.167 77 I CB 1.247 38.933 38.000 -0.522 0.000 1.320 77 I HN 0.484 nan 8.210 nan 0.000 0.458 78 T N 4.917 119.294 114.554 -0.295 0.000 2.747 78 T HA 0.421 4.770 4.350 -0.001 0.000 0.301 78 T C 0.713 175.302 174.700 -0.185 0.000 0.952 78 T CA -0.211 61.771 62.100 -0.196 0.000 0.983 78 T CB 0.668 69.448 68.868 -0.148 0.000 0.930 78 T HN 1.024 nan 8.240 nan 0.000 0.494 79 G N 2.905 111.613 108.800 -0.153 0.000 2.545 79 G HA2 0.058 4.017 3.960 -0.001 0.000 0.279 79 G HA3 0.058 4.017 3.960 -0.001 0.000 0.279 79 G C 0.173 174.987 174.900 -0.144 0.000 1.131 79 G CA -0.557 44.469 45.100 -0.124 0.000 1.100 79 G HN 1.125 nan 8.290 nan 0.000 0.525 80 A N 0.662 123.395 122.820 -0.145 0.000 2.540 80 A HA 0.547 4.866 4.320 -0.001 0.000 0.239 80 A C 0.669 178.206 177.584 -0.077 0.000 1.061 80 A CA 0.529 52.485 52.037 -0.136 0.000 0.758 80 A CB 0.372 19.306 19.000 -0.109 0.000 0.991 80 A HN 0.618 nan 8.150 nan 0.000 0.502 81 Q N 0.516 120.284 119.800 -0.053 0.000 2.359 81 Q HA 0.355 4.694 4.340 -0.001 0.000 0.275 81 Q C 1.455 177.463 176.000 0.014 0.000 1.082 81 Q CA 0.198 55.992 55.803 -0.015 0.000 0.849 81 Q CB 1.132 29.869 28.738 -0.002 0.000 1.377 81 Q HN 0.935 nan 8.270 nan 0.000 0.452 82 T N -2.313 112.250 114.554 0.015 0.000 2.759 82 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 82 T C 1.231 175.954 174.700 0.039 0.000 1.042 82 T CA 1.879 63.992 62.100 0.022 0.000 1.140 82 T CB -0.118 68.757 68.868 0.013 0.000 0.864 82 T HN 0.774 nan 8.240 nan 0.000 0.455 83 E N 1.266 121.494 120.200 0.048 0.000 2.401 83 E HA -0.158 4.192 4.350 -0.001 0.000 0.199 83 E C 1.036 177.703 176.600 0.112 0.000 1.023 83 E CA 1.168 57.606 56.400 0.064 0.000 0.859 83 E CB -0.329 29.410 29.700 0.065 0.000 0.780 83 E HN 0.438 nan 8.360 nan 0.000 0.523 84 D N 1.298 121.784 120.400 0.143 0.000 2.349 84 D HA -0.036 4.604 4.640 -0.001 0.000 0.215 84 D C 0.026 176.471 176.300 0.241 0.000 1.016 84 D CA 0.296 54.451 54.000 0.259 0.000 0.870 84 D CB -0.023 40.907 40.800 0.217 0.000 0.917 84 D HN 0.389 nan 8.370 nan 0.000 0.524 85 E N 0.782 121.060 120.200 0.130 0.000 2.351 85 E HA 0.310 4.659 4.350 -0.001 0.000 0.266 85 E C -0.500 176.128 176.600 0.047 0.000 1.031 85 E CA -0.240 56.218 56.400 0.096 0.000 0.911 85 E CB 0.351 30.078 29.700 0.045 0.000 0.986 85 E HN 0.111 nan 8.360 nan 0.000 0.446 86 A N 4.035 126.874 122.820 0.031 0.000 2.410 86 A HA 0.401 4.721 4.320 -0.001 0.000 0.300 86 A C -1.582 175.887 177.584 -0.192 0.000 1.077 86 A CA -0.869 51.073 52.037 -0.158 0.000 0.610 86 A CB 0.488 19.259 19.000 -0.382 0.000 1.371 86 A HN 0.531 nan 8.150 nan 0.000 0.510 87 I N 0.717 121.085 120.570 -0.337 0.000 2.354 87 I HA 0.489 4.659 4.170 -0.001 0.000 0.292 87 I C -1.388 174.439 176.117 -0.483 0.000 0.989 87 I CA -0.272 60.839 61.300 -0.316 0.000 1.188 87 I CB 1.218 39.044 38.000 -0.290 0.000 1.342 87 I HN 0.514 nan 8.210 nan 0.000 0.457 88 Y N 5.869 126.092 120.300 -0.129 0.000 2.335 88 Y HA 0.549 5.099 4.550 -0.001 0.000 0.338 88 Y C -0.548 175.365 175.900 0.023 0.000 0.977 88 Y CA -0.579 57.574 58.100 0.087 0.000 1.114 88 Y CB 1.103 39.702 38.460 0.233 0.000 1.182 88 Y HN 0.308 nan 8.280 nan 0.000 0.463 89 F N 2.277 122.467 119.950 0.399 0.000 2.495 89 F HA 0.576 5.103 4.527 -0.001 0.000 0.327 89 F C 0.085 175.976 175.800 0.152 0.000 1.103 89 F CA -0.921 57.263 58.000 0.306 0.000 0.949 89 F CB 1.297 40.503 39.000 0.344 0.000 1.142 89 F HN 0.501 nan 8.300 nan 0.000 0.457 90 c N 2.648 121.268 118.600 0.035 0.000 2.470 90 c HA 0.973 5.543 4.570 -0.001 0.000 0.341 90 c C -0.635 173.333 174.090 -0.203 0.000 1.190 90 c CA -0.274 55.723 56.329 -0.553 0.000 1.904 90 c CB 0.463 42.195 42.510 -1.296 0.000 2.354 90 c HN 1.014 nan 8.230 nan 0.000 0.509 91 A N 4.496 127.118 122.820 -0.330 0.000 2.455 91 A HA 0.792 5.111 4.320 -0.001 0.000 0.300 91 A C -1.463 176.120 177.584 -0.003 0.000 1.040 91 A CA -0.474 51.354 52.037 -0.348 0.000 0.697 91 A CB 0.870 19.322 19.000 -0.914 0.000 1.265 91 A HN 0.959 nan 8.150 nan 0.000 0.407 92 L N 2.206 123.462 121.223 0.055 0.000 2.346 92 L HA 0.493 4.832 4.340 -0.001 0.000 0.276 92 L C -0.515 176.166 176.870 -0.315 0.000 1.006 92 L CA -0.531 54.242 54.840 -0.112 0.000 0.817 92 L CB 1.899 43.766 42.059 -0.320 0.000 1.272 92 L HN 0.852 nan 8.230 nan 0.000 0.421 93 W N 3.601 124.387 121.300 -0.856 0.000 2.338 93 W HA 0.327 4.986 4.660 -0.002 0.000 0.307 93 W C -1.635 174.358 176.519 -0.877 0.000 1.167 93 W CA -0.435 56.207 57.345 -1.171 0.000 1.208 93 W CB 1.125 29.792 29.460 -1.322 0.000 1.228 93 W HN 0.448 nan 8.180 nan 0.000 0.499 94 Y N 5.490 125.072 120.300 -1.197 0.000 2.638 94 Y HA 0.103 4.652 4.550 -0.001 0.000 0.367 94 Y C 1.192 176.434 175.900 -1.097 0.000 1.001 94 Y CA -0.148 57.382 58.100 -0.951 0.000 1.133 94 Y CB 0.493 38.462 38.460 -0.818 0.000 1.199 94 Y HN 0.626 nan 8.280 nan 0.000 0.642 95 S N 0.100 115.159 115.700 -1.069 0.000 1.980 95 S HA -0.382 4.088 4.470 -0.001 0.000 0.219 95 S C 1.060 175.279 174.600 -0.635 0.000 1.055 95 S CA 2.493 60.350 58.200 -0.572 0.000 1.668 95 S CB -1.056 62.011 63.200 -0.223 0.000 2.236 95 S HN 0.937 nan 8.310 nan 0.000 0.569 96 N N 0.517 118.730 118.700 -0.813 0.000 2.081 96 N HA 0.126 4.865 4.740 -0.001 0.000 0.230 96 N C -0.289 174.958 175.510 -0.438 0.000 1.351 96 N CA -0.021 52.770 53.050 -0.431 0.000 0.840 96 N CB 0.697 39.131 38.487 -0.088 0.000 1.189 96 N HN 0.757 nan 8.380 nan 0.000 0.503 97 H N -1.789 116.613 119.070 -1.113 0.000 3.068 97 H HA 0.226 4.781 4.556 -0.001 0.000 0.342 97 H C -2.079 173.023 175.328 -0.377 0.000 1.284 97 H CA -0.809 54.964 56.048 -0.459 0.000 1.181 97 H CB 0.149 29.813 29.762 -0.163 0.000 1.898 97 H HN 0.035 nan 8.280 nan 0.000 0.540 98 W N 1.371 122.745 121.300 0.124 0.000 2.438 98 W HA 0.557 5.216 4.660 -0.001 0.000 0.324 98 W C -0.436 176.132 176.519 0.081 0.000 1.119 98 W CA -0.635 56.763 57.345 0.088 0.000 1.221 98 W CB 1.912 31.412 29.460 0.066 0.000 1.253 98 W HN 0.348 nan 8.180 nan 0.000 0.555 99 V N 4.063 124.142 119.914 0.274 0.000 2.531 99 V HA 0.386 4.506 4.120 -0.001 0.000 0.301 99 V C -0.638 175.532 176.094 0.127 0.000 1.034 99 V CA -1.161 61.303 62.300 0.272 0.000 0.865 99 V CB 0.868 32.857 31.823 0.276 0.000 0.995 99 V HN 0.269 nan 8.190 nan 0.000 0.424 100 F N 2.179 122.251 119.950 0.204 0.000 2.379 100 F HA 0.697 5.223 4.527 -0.001 0.000 0.332 100 F C 1.210 177.116 175.800 0.178 0.000 1.096 100 F CA 0.143 58.240 58.000 0.162 0.000 1.105 100 F CB 1.419 40.471 39.000 0.087 0.000 1.189 100 F HN 0.608 nan 8.300 nan 0.000 0.515 101 G N 0.569 109.583 108.800 0.358 0.000 2.616 101 G HA2 0.368 4.328 3.960 -0.001 0.000 0.268 101 G HA3 0.368 4.328 3.960 -0.001 0.000 0.268 101 G C 0.990 176.124 174.900 0.391 0.000 1.213 101 G CA -0.309 44.958 45.100 0.279 0.000 0.926 101 G HN 0.909 nan 8.290 nan 0.000 0.523 102 G N -1.408 107.558 108.800 0.277 0.000 2.679 102 G HA2 0.457 4.416 3.960 -0.001 0.000 0.212 102 G HA3 0.457 4.416 3.960 -0.001 0.000 0.212 102 G C 1.017 176.032 174.900 0.192 0.000 1.137 102 G CA 0.977 46.236 45.100 0.265 0.000 0.787 102 G HN 1.967 nan 8.290 nan 0.000 0.534 103 G N -1.558 107.265 108.800 0.037 0.000 2.705 103 G HA2 0.090 4.049 3.960 -0.001 0.000 0.686 103 G HA3 0.090 4.049 3.960 -0.001 0.000 0.686 103 G C -0.478 174.305 174.900 -0.195 0.000 1.285 103 G CA -0.363 44.422 45.100 -0.524 0.000 0.800 103 G HN 0.652 nan 8.290 nan 0.000 0.611 104 T N 1.080 115.559 114.554 -0.124 0.000 2.786 104 T HA 0.559 4.908 4.350 -0.001 0.000 0.283 104 T C 0.125 174.838 174.700 0.022 0.000 0.992 104 T CA -0.242 61.870 62.100 0.020 0.000 0.954 104 T CB 1.670 70.615 68.868 0.128 0.000 0.934 104 T HN 0.911 nan 8.240 nan 0.000 0.440 105 K N 3.743 124.147 120.400 0.007 0.000 2.310 105 K HA 0.333 4.652 4.320 -0.001 0.000 0.290 105 K C -0.455 176.186 176.600 0.068 0.000 1.077 105 K CA -0.723 55.574 56.287 0.017 0.000 0.922 105 K CB -0.270 32.229 32.500 -0.001 0.000 1.057 105 K HN 0.538 nan 8.250 nan 0.000 0.479 106 L N 4.991 126.293 121.223 0.132 0.000 2.257 106 L HA 0.431 4.770 4.340 -0.001 0.000 0.290 106 L C -0.184 176.737 176.870 0.086 0.000 1.044 106 L CA 0.527 55.444 54.840 0.128 0.000 0.810 106 L CB 1.456 43.650 42.059 0.225 0.000 1.193 106 L HN 0.758 nan 8.230 nan 0.000 0.425 107 T N 4.707 119.289 114.554 0.046 0.000 2.767 107 T HA 0.465 4.815 4.350 -0.001 0.000 0.284 107 T C -0.416 174.297 174.700 0.022 0.000 0.973 107 T CA -0.355 61.762 62.100 0.029 0.000 0.996 107 T CB 1.176 70.053 68.868 0.016 0.000 0.927 107 T HN 0.313 nan 8.240 nan 0.000 0.456 108 V N 5.709 125.636 119.914 0.022 0.000 2.311 108 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 108 V C 0.170 176.267 176.094 0.004 0.000 1.022 108 V CA -0.776 61.530 62.300 0.010 0.000 0.830 108 V CB 0.581 32.413 31.823 0.015 0.000 1.012 108 V HN 0.765 nan 8.190 nan 0.000 0.452 109 L N 4.756 125.979 121.223 -0.001 0.000 2.456 109 L HA 0.468 4.807 4.340 -0.001 0.000 0.277 109 L C 0.912 177.780 176.870 -0.004 0.000 1.124 109 L CA 0.508 55.347 54.840 -0.002 0.000 0.880 109 L CB 0.073 42.130 42.059 -0.004 0.000 1.192 109 L HN 0.859 nan 8.230 nan 0.000 0.463 110 E N 0.000 120.199 120.200 -0.002 0.000 2.725 110 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 110 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 110 E CB 0.000 nan 29.700 nan 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440