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 3njf_1_A DATA FIRST_RESID 5 DATA SEQUENCE QGLAQFIKVN VTLENGEPVF IFTDANGQVC QGDITVTQAG TITYLLNDQT DATA SEQUENCE LKGLKFVGVG FVTPFDGIID AVTISSDGML VQLVDLDKTP GTTKFQFVLS DATA SEQUENCE NTANTLLVLS PD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 5 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 G N 0.719 109.514 108.800 -0.009 0.000 2.938 6 G HA2 0.702 4.676 3.960 0.023 0.000 0.258 6 G HA3 0.702 4.676 3.960 0.023 0.000 0.258 6 G C -1.518 173.373 174.900 -0.015 0.000 1.356 6 G CA -1.007 44.085 45.100 -0.014 0.000 1.052 6 G HN 0.526 nan 8.290 nan 0.000 0.550 7 L N 0.748 121.956 121.223 -0.025 0.000 2.276 7 L HA 0.700 5.054 4.340 0.023 0.000 0.286 7 L C 0.470 177.302 176.870 -0.065 0.000 1.061 7 L CA -0.690 54.134 54.840 -0.027 0.000 0.807 7 L CB 0.931 42.977 42.059 -0.023 0.000 1.177 7 L HN 0.562 nan 8.230 nan 0.000 0.429 8 A N 5.944 128.727 122.820 -0.062 0.000 2.341 8 A HA 0.558 4.892 4.320 0.023 0.000 0.326 8 A C -0.378 177.055 177.584 -0.252 0.000 1.402 8 A CA -0.542 51.382 52.037 -0.187 0.000 0.957 8 A CB -0.040 18.885 19.000 -0.125 0.000 1.151 8 A HN 0.774 nan 8.150 nan 0.000 0.533 9 Q N 1.068 120.655 119.800 -0.356 0.000 2.230 9 Q HA 0.591 4.945 4.340 0.023 0.000 0.253 9 Q C -1.599 174.076 176.000 -0.542 0.000 0.919 9 Q CA -0.045 55.599 55.803 -0.265 0.000 0.908 9 Q CB 1.792 30.426 28.738 -0.173 0.000 1.245 9 Q HN 0.666 nan 8.270 nan 0.000 0.437 10 F N 2.235 122.132 119.950 -0.088 0.000 2.496 10 F HA 0.437 4.976 4.527 0.021 0.000 0.341 10 F C -0.347 175.417 175.800 -0.060 0.000 1.134 10 F CA -0.752 57.197 58.000 -0.085 0.000 0.968 10 F CB 1.089 40.072 39.000 -0.029 0.000 1.205 10 F HN 0.272 nan 8.300 nan 0.000 0.436 11 I N 3.021 123.604 120.570 0.022 0.000 2.530 11 I HA 0.350 4.534 4.170 0.023 0.000 0.297 11 I C -0.391 175.893 176.117 0.279 0.000 1.011 11 I CA -0.919 60.462 61.300 0.135 0.000 1.107 11 I CB 2.181 40.240 38.000 0.100 0.000 1.285 11 I HN 0.518 nan 8.210 nan 0.000 0.436 12 K N 4.712 125.295 120.400 0.306 0.000 2.185 12 K HA 0.567 4.901 4.320 0.023 0.000 0.269 12 K C -1.328 175.461 176.600 0.315 0.000 0.987 12 K CA -0.455 55.997 56.287 0.274 0.000 0.865 12 K CB 1.600 34.200 32.500 0.167 0.000 1.090 12 K HN 0.373 nan 8.250 nan 0.000 0.450 13 V N 5.516 125.587 119.914 0.260 0.000 2.277 13 V HA 0.200 4.333 4.120 0.023 0.000 0.269 13 V C -0.513 175.543 176.094 -0.064 0.000 1.036 13 V CA -0.923 61.446 62.300 0.114 0.000 0.821 13 V CB 0.667 32.579 31.823 0.148 0.000 1.052 13 V HN 0.787 nan 8.190 nan 0.000 0.462 14 N N 3.676 122.285 118.700 -0.152 0.000 2.455 14 N HA 0.514 5.267 4.740 0.023 0.000 0.280 14 N C -0.836 174.483 175.510 -0.318 0.000 1.055 14 N CA -0.234 52.708 53.050 -0.181 0.000 0.961 14 N CB 2.625 41.033 38.487 -0.131 0.000 1.121 14 N HN 0.355 nan 8.380 nan 0.000 0.476 15 V N 1.362 121.066 119.914 -0.350 0.000 2.531 15 V HA 0.471 4.604 4.120 0.023 0.000 0.301 15 V C 0.289 176.178 176.094 -0.343 0.000 1.034 15 V CA -0.729 61.260 62.300 -0.518 0.000 0.865 15 V CB 1.582 32.981 31.823 -0.706 0.000 0.995 15 V HN 0.769 nan 8.190 nan 0.000 0.424 16 T N 2.187 116.554 114.554 -0.311 0.000 2.926 16 T HA 0.806 5.170 4.350 0.023 0.000 0.289 16 T C -0.587 174.002 174.700 -0.186 0.000 1.054 16 T CA -0.841 61.139 62.100 -0.201 0.000 1.015 16 T CB 1.764 70.543 68.868 -0.149 0.000 1.167 16 T HN 0.334 nan 8.240 nan 0.000 0.526 17 L N 0.765 121.911 121.223 -0.129 0.000 2.343 17 L HA 0.616 4.970 4.340 0.023 0.000 0.275 17 L C 0.140 176.966 176.870 -0.073 0.000 1.056 17 L CA -0.620 54.162 54.840 -0.098 0.000 0.804 17 L CB 1.220 43.234 42.059 -0.076 0.000 1.203 17 L HN 0.755 nan 8.230 nan 0.000 0.440 18 E N 2.854 123.021 120.200 -0.056 0.000 2.291 18 E HA 0.213 4.577 4.350 0.023 0.000 0.276 18 E C -0.987 175.597 176.600 -0.027 0.000 0.896 18 E CA -0.670 55.707 56.400 -0.038 0.000 0.774 18 E CB 1.509 31.189 29.700 -0.034 0.000 1.227 18 E HN 0.568 nan 8.360 nan 0.000 0.413 19 N N 1.690 120.377 118.700 -0.022 0.000 2.754 19 N HA -0.221 4.533 4.740 0.023 0.000 0.248 19 N C 0.652 176.153 175.510 -0.016 0.000 1.093 19 N CA 1.309 54.349 53.050 -0.015 0.000 0.699 19 N CB -1.111 37.370 38.487 -0.010 0.000 1.016 19 N HN 1.061 nan 8.380 nan 0.000 0.552 20 G N -1.337 107.450 108.800 -0.022 0.000 2.168 20 G HA2 -0.323 3.651 3.960 0.023 0.000 0.263 20 G HA3 -0.323 3.651 3.960 0.023 0.000 0.263 20 G C -0.183 174.702 174.900 -0.024 0.000 0.977 20 G CA 1.005 46.091 45.100 -0.023 0.000 0.659 20 G HN 0.492 nan 8.290 nan 0.000 0.533 21 E N -0.099 120.086 120.200 -0.025 0.000 2.312 21 E HA 0.502 4.866 4.350 0.023 0.000 0.267 21 E C -2.844 173.733 176.600 -0.038 0.000 0.894 21 E CA -2.094 54.296 56.400 -0.018 0.000 0.773 21 E CB 1.996 31.698 29.700 0.004 0.000 1.241 21 E HN 0.047 nan 8.360 nan 0.000 0.432 22 P HA 0.183 nan 4.420 nan 0.000 0.276 22 P C -0.686 176.563 177.300 -0.085 0.000 1.230 22 P CA -0.254 62.772 63.100 -0.124 0.000 0.776 22 P CB 0.689 32.325 31.700 -0.107 0.000 0.888 23 V N 4.575 124.365 119.914 -0.207 0.000 2.656 23 V HA 0.426 4.560 4.120 0.023 0.000 0.307 23 V C -0.564 175.362 176.094 -0.280 0.000 1.051 23 V CA -0.427 61.815 62.300 -0.098 0.000 0.893 23 V CB 1.267 33.047 31.823 -0.071 0.000 0.999 23 V HN 0.365 nan 8.190 nan 0.000 0.426 24 F N 5.149 124.988 119.950 -0.185 0.000 2.427 24 F HA 0.649 5.188 4.527 0.020 0.000 0.346 24 F C 0.071 175.574 175.800 -0.495 0.000 1.120 24 F CA -0.434 57.338 58.000 -0.380 0.000 1.033 24 F CB 1.457 40.214 39.000 -0.405 0.000 1.126 24 F HN 0.226 nan 8.300 nan 0.000 0.462 25 I N 4.670 124.993 120.570 -0.413 0.000 2.448 25 I HA 0.281 4.465 4.170 0.023 0.000 0.281 25 I C -0.953 174.958 176.117 -0.343 0.000 1.027 25 I CA -0.449 60.670 61.300 -0.301 0.000 1.111 25 I CB 0.847 38.767 38.000 -0.134 0.000 1.236 25 I HN 0.320 nan 8.210 nan 0.000 0.452 26 F N 3.680 123.706 119.950 0.126 0.000 2.399 26 F HA 0.512 5.051 4.527 0.021 0.000 0.342 26 F C 0.898 176.767 175.800 0.115 0.000 1.106 26 F CA -0.259 57.830 58.000 0.148 0.000 1.196 26 F CB 1.198 40.312 39.000 0.190 0.000 1.163 26 F HN 0.232 nan 8.300 nan 0.000 0.547 27 T N 1.966 116.700 114.554 0.300 0.000 2.886 27 T HA 0.347 4.711 4.350 0.023 0.000 0.292 27 T C -0.931 173.883 174.700 0.190 0.000 1.012 27 T CA -0.840 61.373 62.100 0.190 0.000 0.982 27 T CB 1.085 70.025 68.868 0.120 0.000 1.018 27 T HN 0.620 nan 8.240 nan 0.000 0.451 28 D N 1.751 122.237 120.400 0.144 0.000 2.466 28 D HA 0.550 5.204 4.640 0.023 0.000 0.262 28 D C 1.570 177.931 176.300 0.102 0.000 1.177 28 D CA -0.509 53.566 54.000 0.124 0.000 1.035 28 D CB 0.290 41.150 40.800 0.100 0.000 1.105 28 D HN 0.453 nan 8.370 nan 0.000 0.551 29 A N 0.429 123.307 122.820 0.097 0.000 1.927 29 A HA -0.330 4.004 4.320 0.023 0.000 0.220 29 A C 1.727 179.338 177.584 0.046 0.000 1.185 29 A CA 2.159 54.238 52.037 0.071 0.000 0.639 29 A CB -1.453 17.592 19.000 0.074 0.000 0.820 29 A HN 0.745 nan 8.150 nan 0.000 0.451 30 N N -1.151 117.578 118.700 0.048 0.000 2.443 30 N HA 0.187 4.941 4.740 0.023 0.000 0.184 30 N C 1.096 176.626 175.510 0.034 0.000 1.037 30 N CA 0.712 53.783 53.050 0.036 0.000 0.896 30 N CB -0.100 38.409 38.487 0.036 0.000 0.959 30 N HN 0.742 nan 8.380 nan 0.000 0.442 31 G N 0.252 109.078 108.800 0.044 0.000 2.141 31 G HA2 -0.296 3.678 3.960 0.023 0.000 0.242 31 G HA3 -0.296 3.678 3.960 0.023 0.000 0.242 31 G C -0.202 174.726 174.900 0.046 0.000 0.982 31 G CA -0.287 44.837 45.100 0.042 0.000 0.662 31 G HN 0.341 nan 8.290 nan 0.000 0.527 32 Q N -0.114 119.719 119.800 0.054 0.000 2.243 32 Q HA 0.542 4.895 4.340 0.023 0.000 0.252 32 Q C 0.660 176.707 176.000 0.078 0.000 0.909 32 Q CA -0.729 55.108 55.803 0.057 0.000 0.922 32 Q CB 2.180 30.949 28.738 0.052 0.000 1.215 32 Q HN 0.156 nan 8.270 nan 0.000 0.427 33 V N 3.248 123.207 119.914 0.075 0.000 2.557 33 V HA -0.074 4.059 4.120 0.023 0.000 0.301 33 V C 0.416 176.579 176.094 0.115 0.000 1.026 33 V CA -0.028 62.331 62.300 0.098 0.000 1.137 33 V CB -0.794 31.074 31.823 0.075 0.000 0.917 33 V HN 0.926 nan 8.190 nan 0.000 0.484 34 C N 4.223 123.623 119.300 0.166 0.000 2.771 34 C HA 0.480 4.954 4.460 0.023 0.000 0.333 34 C C 1.239 176.350 174.990 0.202 0.000 1.267 34 C CA -0.783 58.327 59.018 0.154 0.000 1.721 34 C CB 1.828 29.651 27.740 0.138 0.000 2.222 34 C HN 0.732 nan 8.230 nan 0.000 0.485 35 Q N 0.203 120.082 119.800 0.133 0.000 2.311 35 Q HA 0.172 4.525 4.340 0.023 0.000 0.203 35 Q C 1.652 177.700 176.000 0.081 0.000 0.954 35 Q CA 2.126 58.003 55.803 0.123 0.000 0.885 35 Q CB 0.066 28.837 28.738 0.056 0.000 0.963 35 Q HN 1.435 nan 8.270 nan 0.000 0.471 36 G N 0.510 109.285 108.800 -0.041 0.000 2.493 36 G HA2 -0.207 3.767 3.960 0.023 0.000 0.206 36 G HA3 -0.207 3.767 3.960 0.023 0.000 0.206 36 G C -0.273 174.479 174.900 -0.246 0.000 1.109 36 G CA -0.031 44.794 45.100 -0.457 0.000 0.689 36 G HN 0.429 nan 8.290 nan 0.000 0.516 37 D N 1.746 122.053 120.400 -0.156 0.000 2.488 37 D HA 0.470 5.124 4.640 0.023 0.000 0.238 37 D C 0.789 177.084 176.300 -0.008 0.000 1.138 37 D CA 0.681 54.634 54.000 -0.079 0.000 0.873 37 D CB 0.714 41.478 40.800 -0.061 0.000 1.183 37 D HN 0.478 nan 8.370 nan 0.000 0.458 38 I N 1.118 121.707 120.570 0.032 0.000 2.646 38 I HA 0.228 4.411 4.170 0.023 0.000 0.299 38 I C 0.138 176.273 176.117 0.030 0.000 1.036 38 I CA -0.697 60.625 61.300 0.037 0.000 1.074 38 I CB 2.240 40.272 38.000 0.054 0.000 1.258 38 I HN 0.100 nan 8.210 nan 0.000 0.430 39 T N 4.441 119.006 114.554 0.018 0.000 2.794 39 T HA 0.432 4.795 4.350 0.023 0.000 0.280 39 T C -0.349 174.355 174.700 0.007 0.000 0.987 39 T CA -0.362 61.746 62.100 0.014 0.000 0.993 39 T CB 1.653 70.527 68.868 0.010 0.000 0.939 39 T HN 0.209 nan 8.240 nan 0.000 0.449 40 V N 4.488 124.406 119.914 0.006 0.000 2.334 40 V HA 0.334 4.468 4.120 0.023 0.000 0.281 40 V C 1.033 177.125 176.094 -0.004 0.000 1.016 40 V CA -0.651 61.647 62.300 -0.004 0.000 0.832 40 V CB 1.094 32.912 31.823 -0.007 0.000 0.999 40 V HN 1.116 nan 8.190 nan 0.000 0.439 41 T N 1.154 115.705 114.554 -0.005 0.000 3.215 41 T HA 0.470 4.834 4.350 0.023 0.000 0.271 41 T C -0.003 174.693 174.700 -0.007 0.000 1.012 41 T CA -0.392 61.706 62.100 -0.004 0.000 0.899 41 T CB -0.167 68.701 68.868 -0.001 0.000 1.089 41 T HN 0.773 nan 8.240 nan 0.000 0.552 42 Q N -0.445 119.348 119.800 -0.011 0.000 2.776 42 Q HA 0.650 5.003 4.340 0.023 0.000 0.289 42 Q C -1.271 174.717 176.000 -0.020 0.000 0.912 42 Q CA -1.493 54.303 55.803 -0.013 0.000 0.789 42 Q CB 0.602 29.334 28.738 -0.011 0.000 1.498 42 Q HN 0.136 nan 8.270 nan 0.000 0.408 43 A N 0.264 123.072 122.820 -0.020 0.000 2.567 43 A HA 0.533 4.867 4.320 0.023 0.000 0.240 43 A C 0.543 178.107 177.584 -0.033 0.000 1.053 43 A CA 1.347 53.368 52.037 -0.026 0.000 0.755 43 A CB -0.656 18.330 19.000 -0.023 0.000 0.978 43 A HN 1.125 nan 8.150 nan 0.000 0.507 44 G N 0.350 109.123 108.800 -0.044 0.000 2.435 44 G HA2 0.697 4.670 3.960 0.023 0.000 0.296 44 G HA3 0.697 4.670 3.960 0.023 0.000 0.296 44 G C -0.577 174.275 174.900 -0.081 0.000 1.240 44 G CA 0.318 45.382 45.100 -0.060 0.000 0.872 44 G HN 1.736 nan 8.290 nan 0.000 0.480 45 T N -2.023 112.459 114.554 -0.120 0.000 2.903 45 T HA 0.734 5.098 4.350 0.023 0.000 0.299 45 T C -1.121 173.439 174.700 -0.234 0.000 1.093 45 T CA -0.593 61.413 62.100 -0.157 0.000 1.002 45 T CB 1.909 70.675 68.868 -0.170 0.000 1.127 45 T HN 0.647 nan 8.240 nan 0.000 0.488 46 I N 2.021 122.445 120.570 -0.244 0.000 2.410 46 I HA 0.352 4.536 4.170 0.023 0.000 0.286 46 I C -0.087 175.778 176.117 -0.421 0.000 1.009 46 I CA -0.611 60.466 61.300 -0.371 0.000 1.111 46 I CB 2.140 39.965 38.000 -0.292 0.000 1.262 46 I HN 0.689 nan 8.210 nan 0.000 0.443 47 T N 5.559 119.781 114.554 -0.552 0.000 2.733 47 T HA 0.420 4.784 4.350 0.023 0.000 0.294 47 T C -0.748 173.766 174.700 -0.311 0.000 0.956 47 T CA -0.174 61.714 62.100 -0.353 0.000 0.987 47 T CB 0.081 68.725 68.868 -0.373 0.000 0.920 47 T HN 0.138 nan 8.240 nan 0.000 0.470 48 Y N 2.811 123.163 120.300 0.085 0.000 2.331 48 Y HA 0.574 5.137 4.550 0.022 0.000 0.338 48 Y C -0.100 175.960 175.900 0.266 0.000 0.992 48 Y CA -1.312 56.900 58.100 0.188 0.000 1.121 48 Y CB 1.159 39.737 38.460 0.196 0.000 1.184 48 Y HN 0.432 nan 8.280 nan 0.000 0.469 49 L N 5.354 126.837 121.223 0.434 0.000 2.325 49 L HA 0.569 4.923 4.340 0.023 0.000 0.281 49 L C -1.498 175.560 176.870 0.313 0.000 1.004 49 L CA -0.919 54.142 54.840 0.368 0.000 0.823 49 L CB 1.116 43.324 42.059 0.248 0.000 1.236 49 L HN 0.591 nan 8.230 nan 0.000 0.415 50 L N 5.079 126.444 121.223 0.237 0.000 2.360 50 L HA 0.412 4.766 4.340 0.023 0.000 0.276 50 L C -0.467 176.369 176.870 -0.057 0.000 1.121 50 L CA 0.445 55.256 54.840 -0.048 0.000 0.845 50 L CB 0.473 42.239 42.059 -0.488 0.000 1.143 50 L HN 0.855 nan 8.230 nan 0.000 0.452 51 N N 2.855 121.509 118.700 -0.077 0.000 2.800 51 N HA 0.170 4.924 4.740 0.023 0.000 0.240 51 N C -1.375 174.050 175.510 -0.141 0.000 1.096 51 N CA -0.528 52.472 53.050 -0.082 0.000 0.877 51 N CB 0.380 38.838 38.487 -0.048 0.000 1.138 51 N HN 0.562 nan 8.380 nan 0.000 0.509 52 D N 1.850 122.157 120.400 -0.156 0.000 2.339 52 D HA 0.126 4.780 4.640 0.023 0.000 0.241 52 D C -0.107 176.106 176.300 -0.144 0.000 1.183 52 D CA 0.184 54.073 54.000 -0.184 0.000 0.859 52 D CB 0.833 41.524 40.800 -0.183 0.000 1.067 52 D HN 0.518 nan 8.370 nan 0.000 0.484 53 Q N 1.885 121.592 119.800 -0.155 0.000 2.172 53 Q HA 0.074 4.428 4.340 0.023 0.000 0.217 53 Q C 1.090 177.017 176.000 -0.122 0.000 0.832 53 Q CA 0.005 55.735 55.803 -0.121 0.000 1.010 53 Q CB 0.639 29.311 28.738 -0.111 0.000 1.133 53 Q HN 0.583 nan 8.270 nan 0.000 0.489 54 T N -2.385 112.086 114.554 -0.139 0.000 3.081 54 T HA 0.129 4.493 4.350 0.023 0.000 0.250 54 T C 1.103 175.749 174.700 -0.091 0.000 1.100 54 T CA -0.138 61.888 62.100 -0.125 0.000 1.038 54 T CB 0.010 68.789 68.868 -0.150 0.000 0.962 54 T HN 0.361 nan 8.240 nan 0.000 0.516 55 L N -1.067 120.106 121.223 -0.083 0.000 4.625 55 L HA -0.190 4.164 4.340 0.023 0.000 0.428 55 L C 0.723 177.559 176.870 -0.058 0.000 1.129 55 L CA 0.687 55.489 54.840 -0.063 0.000 0.978 55 L CB -0.934 41.093 42.059 -0.052 0.000 2.043 55 L HN 0.205 nan 8.230 nan 0.000 0.847 56 K N 0.361 120.721 120.400 -0.068 0.000 2.397 56 K HA 0.373 4.707 4.320 0.023 0.000 0.202 56 K C 1.173 177.741 176.600 -0.053 0.000 1.022 56 K CA 0.769 57.022 56.287 -0.056 0.000 1.141 56 K CB 0.360 32.823 32.500 -0.061 0.000 0.857 56 K HN 0.404 nan 8.250 nan 0.000 0.514 57 G N 1.606 110.370 108.800 -0.060 0.000 2.295 57 G HA2 -0.269 3.705 3.960 0.023 0.000 0.287 57 G HA3 -0.269 3.705 3.960 0.023 0.000 0.287 57 G C -0.158 174.704 174.900 -0.064 0.000 1.055 57 G CA 0.058 45.125 45.100 -0.054 0.000 0.922 57 G HN 0.246 nan 8.290 nan 0.000 0.503 58 L N -0.774 120.392 121.223 -0.095 0.000 2.456 58 L HA 0.436 4.790 4.340 0.023 0.000 0.272 58 L C 0.822 177.607 176.870 -0.142 0.000 1.189 58 L CA 0.428 55.200 54.840 -0.113 0.000 0.846 58 L CB 0.654 42.617 42.059 -0.160 0.000 1.111 58 L HN 0.184 nan 8.230 nan 0.000 0.475 59 K N 2.759 123.093 120.400 -0.110 0.000 2.501 59 K HA 0.445 4.778 4.320 0.023 0.000 0.252 59 K C -1.222 175.355 176.600 -0.037 0.000 0.934 59 K CA -0.805 55.417 56.287 -0.109 0.000 0.797 59 K CB 2.128 34.618 32.500 -0.017 0.000 1.270 59 K HN 0.077 nan 8.250 nan 0.000 0.431 60 F N 1.735 121.737 119.950 0.086 0.000 2.578 60 F HA -0.041 4.496 4.527 0.016 0.000 0.376 60 F C 1.600 177.459 175.800 0.100 0.000 1.085 60 F CA -0.282 57.791 58.000 0.121 0.000 1.260 60 F CB 0.539 39.629 39.000 0.150 0.000 1.095 60 F HN 0.352 nan 8.300 nan 0.000 0.573 61 V N 0.254 120.351 119.914 0.305 0.000 3.605 61 V HA 0.755 4.889 4.120 0.023 0.000 0.284 61 V C 0.653 176.844 176.094 0.162 0.000 1.386 61 V CA 0.619 63.034 62.300 0.193 0.000 1.053 61 V CB -0.044 31.859 31.823 0.132 0.000 0.857 61 V HN 0.967 nan 8.190 nan 0.000 0.436 62 G N -0.719 108.189 108.800 0.180 0.000 2.313 62 G HA2 0.465 4.439 3.960 0.023 0.000 0.296 62 G HA3 0.465 4.439 3.960 0.023 0.000 0.296 62 G C -1.880 173.051 174.900 0.051 0.000 1.356 62 G CA 0.020 45.177 45.100 0.095 0.000 0.833 62 G HN 0.437 nan 8.290 nan 0.000 0.552 63 V N 0.493 120.394 119.914 -0.021 0.000 2.444 63 V HA 0.768 4.902 4.120 0.023 0.000 0.294 63 V C 0.792 176.831 176.094 -0.091 0.000 1.022 63 V CA 0.157 62.356 62.300 -0.168 0.000 0.850 63 V CB 1.355 32.969 31.823 -0.348 0.000 0.992 63 V HN 1.355 nan 8.190 nan 0.000 0.426 64 G N 3.321 112.009 108.800 -0.186 0.000 2.389 64 G HA2 0.747 4.721 3.960 0.023 0.000 0.328 64 G HA3 0.747 4.721 3.960 0.023 0.000 0.328 64 G C -1.360 173.363 174.900 -0.294 0.000 1.133 64 G CA -0.351 44.699 45.100 -0.084 0.000 0.891 64 G HN 0.435 nan 8.290 nan 0.000 0.485 65 F N 0.842 120.733 119.950 -0.099 0.000 2.561 65 F HA 0.266 4.805 4.527 0.020 0.000 0.313 65 F C 0.904 176.632 175.800 -0.121 0.000 1.126 65 F CA -0.849 57.091 58.000 -0.101 0.000 0.918 65 F CB 2.554 41.466 39.000 -0.146 0.000 1.199 65 F HN 0.245 nan 8.300 nan 0.000 0.444 66 V N 0.528 120.475 119.914 0.055 0.000 2.667 66 V HA -0.124 4.010 4.120 0.023 0.000 0.252 66 V C 1.259 177.357 176.094 0.007 0.000 1.065 66 V CA 1.906 64.212 62.300 0.011 0.000 1.083 66 V CB -0.529 31.289 31.823 -0.009 0.000 0.692 66 V HN 0.848 nan 8.190 nan 0.000 0.468 67 T N -2.066 112.513 114.554 0.041 0.000 3.390 67 T HA 0.296 4.660 4.350 0.023 0.000 0.315 67 T C -1.265 173.370 174.700 -0.108 0.000 1.799 67 T CA -1.428 60.666 62.100 -0.010 0.000 1.553 67 T CB 1.056 69.943 68.868 0.031 0.000 1.002 67 T HN 0.280 nan 8.240 nan 0.000 0.715 68 P HA -0.006 nan 4.420 nan 0.000 0.225 68 P C 0.375 177.255 177.300 -0.699 0.000 1.148 68 P CA 0.577 63.297 63.100 -0.633 0.000 0.779 68 P CB -0.145 31.029 31.700 -0.875 0.000 0.780 69 F N 0.595 120.483 119.950 -0.102 0.000 2.639 69 F HA 0.106 4.647 4.527 0.022 0.000 0.302 69 F C 1.413 177.161 175.800 -0.085 0.000 1.097 69 F CA -0.548 57.391 58.000 -0.101 0.000 1.294 69 F CB -0.915 38.047 39.000 -0.063 0.000 1.027 69 F HN -0.078 nan 8.300 nan 0.000 0.550 70 D N -0.383 120.033 120.400 0.026 0.000 2.384 70 D HA -0.033 4.621 4.640 0.023 0.000 0.222 70 D C 2.076 178.369 176.300 -0.013 0.000 0.976 70 D CA 0.976 54.986 54.000 0.016 0.000 0.915 70 D CB -0.579 40.227 40.800 0.010 0.000 0.896 70 D HN 0.314 nan 8.370 nan 0.000 0.523 71 G N 0.182 108.954 108.800 -0.046 0.000 2.186 71 G HA2 -0.334 3.640 3.960 0.023 0.000 0.266 71 G HA3 -0.334 3.640 3.960 0.023 0.000 0.266 71 G C 0.994 175.854 174.900 -0.066 0.000 0.982 71 G CA 0.535 45.601 45.100 -0.056 0.000 0.670 71 G HN 0.379 nan 8.290 nan 0.000 0.533 72 I N 0.062 120.592 120.570 -0.067 0.000 2.202 72 I HA 0.036 4.220 4.170 0.023 0.000 0.242 72 I C 1.480 177.558 176.117 -0.065 0.000 1.091 72 I CA 1.073 62.349 61.300 -0.039 0.000 1.368 72 I CB -0.598 37.407 38.000 0.008 0.000 1.058 72 I HN 0.117 nan 8.210 nan 0.000 0.410 73 I N 1.637 122.125 120.570 -0.137 0.000 2.336 73 I HA 0.111 4.295 4.170 0.023 0.000 0.292 73 I C 0.996 176.985 176.117 -0.213 0.000 0.991 73 I CA -0.051 61.145 61.300 -0.172 0.000 1.227 73 I CB 1.359 39.227 38.000 -0.218 0.000 1.366 73 I HN 0.120 nan 8.210 nan 0.000 0.466 74 D N 4.505 124.820 120.400 -0.142 0.000 2.301 74 D HA 0.237 4.891 4.640 0.023 0.000 0.206 74 D C 0.566 176.795 176.300 -0.119 0.000 0.979 74 D CA 0.688 54.617 54.000 -0.118 0.000 0.874 74 D CB 1.172 41.927 40.800 -0.076 0.000 0.968 74 D HN 0.607 nan 8.370 nan 0.000 0.510 75 A N 0.028 122.777 122.820 -0.118 0.000 2.612 75 A HA 0.548 4.882 4.320 0.023 0.000 0.293 75 A C -1.451 176.079 177.584 -0.089 0.000 1.075 75 A CA -0.554 51.426 52.037 -0.095 0.000 0.680 75 A CB 1.621 20.585 19.000 -0.061 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.411 76 V N 1.459 121.333 119.914 -0.066 0.000 2.540 76 V HA 0.771 4.904 4.120 0.023 0.000 0.302 76 V C 0.240 176.320 176.094 -0.024 0.000 1.035 76 V CA 0.074 62.345 62.300 -0.048 0.000 0.873 76 V CB 1.869 33.673 31.823 -0.032 0.000 0.992 76 V HN 1.265 nan 8.190 nan 0.000 0.428 77 T N 2.877 117.422 114.554 -0.016 0.000 2.912 77 T HA 0.857 5.221 4.350 0.023 0.000 0.288 77 T C -0.684 174.031 174.700 0.025 0.000 1.030 77 T CA -0.653 61.451 62.100 0.007 0.000 1.020 77 T CB 2.214 71.087 68.868 0.008 0.000 1.056 77 T HN 0.703 nan 8.240 nan 0.000 0.480 78 I N 0.979 121.578 120.570 0.049 0.000 2.894 78 I HA 0.638 4.822 4.170 0.023 0.000 0.302 78 I C -0.471 175.703 176.117 0.096 0.000 1.188 78 I CA -0.850 60.502 61.300 0.085 0.000 1.014 78 I CB 2.347 40.408 38.000 0.103 0.000 1.242 78 I HN 1.013 nan 8.210 nan 0.000 0.430 79 S N 2.904 118.681 115.700 0.127 0.000 2.646 79 S HA 0.253 4.737 4.470 0.023 0.000 0.276 79 S C 1.007 175.667 174.600 0.101 0.000 1.222 79 S CA 0.008 58.273 58.200 0.108 0.000 1.014 79 S CB 1.574 64.847 63.200 0.122 0.000 0.991 79 S HN 0.798 nan 8.310 nan 0.000 0.533 80 S N 0.128 115.873 115.700 0.076 0.000 2.447 80 S HA -0.147 4.337 4.470 0.023 0.000 0.233 80 S C 0.965 175.603 174.600 0.063 0.000 1.006 80 S CA 1.002 59.240 58.200 0.063 0.000 0.957 80 S CB -0.776 62.453 63.200 0.048 0.000 0.773 80 S HN 0.902 nan 8.310 nan 0.000 0.507 81 D N 0.176 120.617 120.400 0.068 0.000 2.349 81 D HA 0.248 4.902 4.640 0.023 0.000 0.214 81 D C 1.398 177.737 176.300 0.065 0.000 1.063 81 D CA 0.470 54.503 54.000 0.055 0.000 0.847 81 D CB -0.757 40.070 40.800 0.044 0.000 0.933 81 D HN 0.516 nan 8.370 nan 0.000 0.513 82 G N 0.732 109.598 108.800 0.111 0.000 2.166 82 G HA2 -0.331 3.643 3.960 0.023 0.000 0.260 82 G HA3 -0.331 3.643 3.960 0.023 0.000 0.260 82 G C 0.956 175.947 174.900 0.152 0.000 0.986 82 G CA 0.726 45.920 45.100 0.157 0.000 0.683 82 G HN 0.275 nan 8.290 nan 0.000 0.527 83 M N -0.939 118.749 119.600 0.147 0.000 2.541 83 M HA 0.421 4.915 4.480 0.023 0.000 0.252 83 M C 0.931 177.451 176.300 0.366 0.000 1.125 83 M CA 0.796 56.171 55.300 0.125 0.000 1.091 83 M CB -0.228 32.418 32.600 0.077 0.000 1.420 83 M HN 0.296 nan 8.290 nan 0.000 0.486 84 L N 0.316 121.813 121.223 0.456 0.000 2.464 84 L HA 0.544 4.898 4.340 0.023 0.000 0.266 84 L C -0.873 176.167 176.870 0.283 0.000 0.965 84 L CA -0.874 54.204 54.840 0.397 0.000 0.833 84 L CB 2.539 44.738 42.059 0.234 0.000 1.296 84 L HN -0.161 nan 8.230 nan 0.000 0.405 85 V N 0.144 120.100 119.914 0.069 0.000 2.735 85 V HA 0.667 4.801 4.120 0.023 0.000 0.310 85 V C -0.850 175.269 176.094 0.042 0.000 1.061 85 V CA -0.605 61.661 62.300 -0.057 0.000 0.913 85 V CB 1.810 33.422 31.823 -0.351 0.000 1.005 85 V HN 0.813 nan 8.190 nan 0.000 0.428 86 Q N 3.363 123.174 119.800 0.018 0.000 2.375 86 Q HA 0.733 5.086 4.340 0.023 0.000 0.271 86 Q C -1.474 174.509 176.000 -0.028 0.000 1.074 86 Q CA -0.779 55.022 55.803 -0.003 0.000 0.808 86 Q CB 3.133 31.853 28.738 -0.029 0.000 1.327 86 Q HN 0.782 nan 8.270 nan 0.000 0.441 87 L N 1.599 122.794 121.223 -0.046 0.000 2.307 87 L HA 0.596 4.949 4.340 0.023 0.000 0.284 87 L C -0.508 176.313 176.870 -0.082 0.000 1.023 87 L CA -1.156 53.638 54.840 -0.076 0.000 0.810 87 L CB 1.492 43.494 42.059 -0.094 0.000 1.231 87 L HN 0.281 nan 8.230 nan 0.000 0.423 88 V N 1.656 121.523 119.914 -0.078 0.000 2.407 88 V HA 0.269 4.403 4.120 0.023 0.000 0.278 88 V C -0.454 175.596 176.094 -0.074 0.000 1.037 88 V CA -0.209 62.048 62.300 -0.072 0.000 0.900 88 V CB 1.625 33.412 31.823 -0.060 0.000 0.983 88 V HN 0.670 nan 8.190 nan 0.000 0.459 89 D N 4.237 124.598 120.400 -0.065 0.000 2.421 89 D HA 0.322 4.976 4.640 0.023 0.000 0.254 89 D C 0.531 176.804 176.300 -0.045 0.000 1.238 89 D CA -0.376 53.590 54.000 -0.056 0.000 0.919 89 D CB 1.583 42.354 40.800 -0.047 0.000 1.152 89 D HN 0.388 nan 8.370 nan 0.000 0.552 90 L N 2.066 123.263 121.223 -0.043 0.000 2.610 90 L HA 0.037 4.391 4.340 0.023 0.000 0.232 90 L C 0.804 177.658 176.870 -0.027 0.000 1.149 90 L CA 0.154 54.974 54.840 -0.034 0.000 0.872 90 L CB -0.217 41.822 42.059 -0.032 0.000 0.992 90 L HN 0.449 nan 8.230 nan 0.000 0.447 91 D N 0.333 120.717 120.400 -0.027 0.000 2.882 91 D HA -0.231 4.423 4.640 0.023 0.000 0.229 91 D C 1.184 177.474 176.300 -0.016 0.000 1.167 91 D CA 1.015 55.003 54.000 -0.019 0.000 0.759 91 D CB -0.419 40.370 40.800 -0.017 0.000 1.088 91 D HN 0.299 nan 8.370 nan 0.000 0.425 92 K N -1.298 119.092 120.400 -0.018 0.000 2.098 92 K HA 0.067 4.401 4.320 0.023 0.000 0.203 92 K C 0.601 177.193 176.600 -0.013 0.000 1.051 92 K CA 1.089 57.367 56.287 -0.015 0.000 0.957 92 K CB 0.232 32.722 32.500 -0.017 0.000 0.738 92 K HN 0.144 nan 8.250 nan 0.000 0.447 93 T N 4.122 118.668 114.554 -0.014 0.000 2.749 93 T HA 0.221 4.585 4.350 0.023 0.000 0.295 93 T C -2.426 172.270 174.700 -0.006 0.000 0.936 93 T CA -1.480 60.614 62.100 -0.011 0.000 1.060 93 T CB 1.191 70.051 68.868 -0.013 0.000 0.904 93 T HN -0.010 nan 8.240 nan 0.000 0.500 94 P HA 0.657 nan 4.420 nan 0.000 0.276 94 P C 0.452 177.755 177.300 0.004 0.000 1.252 94 P CA 0.040 63.140 63.100 0.000 0.000 0.802 94 P CB 0.772 32.472 31.700 0.000 0.000 1.035 95 G N -0.900 107.905 108.800 0.008 0.000 2.315 95 G HA2 0.240 4.214 3.960 0.023 0.000 0.296 95 G HA3 0.240 4.214 3.960 0.023 0.000 0.296 95 G C -1.436 173.475 174.900 0.018 0.000 1.289 95 G CA -0.584 44.523 45.100 0.011 0.000 0.996 95 G HN 0.657 nan 8.290 nan 0.000 0.487 96 T N -0.298 114.269 114.554 0.023 0.000 2.906 96 T HA 0.786 5.150 4.350 0.023 0.000 0.295 96 T C -0.808 173.923 174.700 0.051 0.000 1.061 96 T CA 0.313 62.434 62.100 0.033 0.000 1.000 96 T CB 2.027 70.907 68.868 0.020 0.000 1.103 96 T HN 0.970 nan 8.240 nan 0.000 0.486 97 T N 1.798 116.401 114.554 0.083 0.000 2.916 97 T HA 0.607 4.970 4.350 0.023 0.000 0.305 97 T C -1.498 173.275 174.700 0.122 0.000 1.119 97 T CA -0.698 61.483 62.100 0.135 0.000 1.008 97 T CB 1.427 70.431 68.868 0.226 0.000 1.129 97 T HN 0.556 nan 8.240 nan 0.000 0.480 98 K N 3.444 123.880 120.400 0.060 0.000 2.221 98 K HA 0.740 5.074 4.320 0.023 0.000 0.258 98 K C -1.085 175.408 176.600 -0.179 0.000 0.944 98 K CA -0.763 55.458 56.287 -0.111 0.000 0.823 98 K CB 0.748 33.168 32.500 -0.133 0.000 1.113 98 K HN 0.521 nan 8.250 nan 0.000 0.431 99 F N -0.140 119.499 119.950 -0.517 0.000 2.650 99 F HA 0.545 5.086 4.527 0.022 0.000 0.320 99 F C -1.378 174.009 175.800 -0.689 0.000 1.091 99 F CA -0.987 56.488 58.000 -0.874 0.000 0.962 99 F CB 1.446 39.525 39.000 -1.535 0.000 1.363 99 F HN 0.407 nan 8.300 nan 0.000 0.482 100 Q N 0.813 120.318 119.800 -0.491 0.000 2.389 100 Q HA 0.469 4.823 4.340 0.023 0.000 0.277 100 Q C -1.881 173.926 176.000 -0.322 0.000 1.082 100 Q CA -0.828 54.718 55.803 -0.428 0.000 0.810 100 Q CB 3.123 31.701 28.738 -0.266 0.000 1.374 100 Q HN 0.602 nan 8.270 nan 0.000 0.422 101 F N 0.715 120.586 119.950 -0.131 0.000 2.412 101 F HA 0.320 4.859 4.527 0.019 0.000 0.348 101 F C 0.172 175.992 175.800 0.033 0.000 1.102 101 F CA -0.581 57.416 58.000 -0.005 0.000 1.196 101 F CB 0.845 39.921 39.000 0.127 0.000 1.144 101 F HN 0.141 nan 8.300 nan 0.000 0.541 102 V N 4.971 125.043 119.914 0.263 0.000 2.459 102 V HA 0.598 4.732 4.120 0.023 0.000 0.295 102 V C -0.394 175.871 176.094 0.286 0.000 1.029 102 V CA -0.703 61.718 62.300 0.201 0.000 0.874 102 V CB 1.438 33.334 31.823 0.121 0.000 0.985 102 V HN 0.500 nan 8.190 nan 0.000 0.438 103 L N 3.514 124.876 121.223 0.231 0.000 2.424 103 L HA 0.711 5.065 4.340 0.023 0.000 0.258 103 L C 0.216 177.155 176.870 0.115 0.000 0.995 103 L CA -0.301 54.655 54.840 0.194 0.000 0.821 103 L CB 2.418 44.581 42.059 0.174 0.000 1.383 103 L HN 0.741 nan 8.230 nan 0.000 0.410 104 S N 0.592 116.339 115.700 0.080 0.000 2.693 104 S HA 0.874 5.357 4.470 0.023 0.000 0.276 104 S C -0.522 174.093 174.600 0.024 0.000 1.192 104 S CA -0.493 57.737 58.200 0.051 0.000 0.994 104 S CB 1.585 64.812 63.200 0.045 0.000 1.012 104 S HN 0.821 nan 8.310 nan 0.000 0.550 105 N N -2.135 116.574 118.700 0.015 0.000 2.591 105 N HA 0.377 5.131 4.740 0.023 0.000 0.263 105 N C -0.051 175.457 175.510 -0.003 0.000 1.308 105 N CA -0.301 52.747 53.050 -0.004 0.000 0.837 105 N CB 1.036 39.521 38.487 -0.004 0.000 1.548 105 N HN 0.560 nan 8.380 nan 0.000 0.493 106 T N -3.378 111.169 114.554 -0.012 0.000 3.065 106 T HA 0.282 4.646 4.350 0.023 0.000 0.252 106 T C 1.479 176.174 174.700 -0.008 0.000 1.099 106 T CA 0.441 62.536 62.100 -0.009 0.000 1.063 106 T CB -0.225 68.634 68.868 -0.014 0.000 0.948 106 T HN 0.627 nan 8.240 nan 0.000 0.506 107 A N 2.520 125.334 122.820 -0.010 0.000 1.929 107 A HA 0.250 4.584 4.320 0.023 0.000 0.216 107 A C 1.120 178.702 177.584 -0.003 0.000 1.176 107 A CA 1.030 53.062 52.037 -0.009 0.000 0.628 107 A CB -0.429 18.564 19.000 -0.012 0.000 0.816 107 A HN 0.783 nan 8.150 nan 0.000 0.444 108 N N -3.372 115.329 118.700 0.001 0.000 3.243 108 N HA 0.253 5.007 4.740 0.023 0.000 0.280 108 N C -0.161 175.355 175.510 0.010 0.000 1.545 108 N CA 0.223 53.276 53.050 0.006 0.000 0.854 108 N CB 0.163 38.654 38.487 0.006 0.000 1.612 108 N HN -0.045 nan 8.380 nan 0.000 0.577 109 T N -2.516 112.046 114.554 0.013 0.000 3.145 109 T HA 0.385 4.748 4.350 0.023 0.000 0.255 109 T C -0.121 174.592 174.700 0.021 0.000 1.039 109 T CA -0.149 61.961 62.100 0.017 0.000 0.928 109 T CB -0.548 68.329 68.868 0.015 0.000 1.029 109 T HN 0.233 nan 8.240 nan 0.000 0.554 110 L N 1.670 122.906 121.223 0.022 0.000 2.375 110 L HA 0.502 4.856 4.340 0.023 0.000 0.271 110 L C 0.271 177.162 176.870 0.036 0.000 1.107 110 L CA -0.812 54.044 54.840 0.027 0.000 0.806 110 L CB 0.860 42.934 42.059 0.025 0.000 1.146 110 L HN 0.222 nan 8.230 nan 0.000 0.447 111 L N 2.274 123.523 121.223 0.043 0.000 2.395 111 L HA 0.424 4.778 4.340 0.023 0.000 0.269 111 L C -0.361 176.550 176.870 0.069 0.000 1.133 111 L CA -0.724 54.151 54.840 0.058 0.000 0.812 111 L CB 1.228 43.324 42.059 0.061 0.000 1.125 111 L HN 0.254 nan 8.230 nan 0.000 0.452 112 V N 3.971 123.942 119.914 0.095 0.000 2.481 112 V HA 0.422 4.555 4.120 0.023 0.000 0.286 112 V C 0.069 176.254 176.094 0.151 0.000 1.042 112 V CA -0.504 61.873 62.300 0.128 0.000 0.928 112 V CB 1.647 33.564 31.823 0.155 0.000 0.986 112 V HN 0.473 nan 8.190 nan 0.000 0.462 113 L N 3.854 125.150 121.223 0.123 0.000 2.362 113 L HA 0.544 4.898 4.340 0.023 0.000 0.275 113 L C 0.508 177.361 176.870 -0.029 0.000 0.998 113 L CA -0.406 54.465 54.840 0.051 0.000 0.820 113 L CB 2.376 44.438 42.059 0.005 0.000 1.270 113 L HN 0.820 nan 8.230 nan 0.000 0.415 114 S N 2.308 117.849 115.700 -0.265 0.000 2.600 114 S HA 0.436 4.920 4.470 0.023 0.000 0.265 114 S C -2.503 171.917 174.600 -0.300 0.000 1.325 114 S CA -1.121 56.655 58.200 -0.707 0.000 1.002 114 S CB 0.381 62.976 63.200 -1.009 0.000 0.921 114 S HN 0.314 nan 8.310 nan 0.000 0.554 115 P HA 0.116 nan 4.420 nan 0.000 0.267 115 P C 0.119 177.328 177.300 -0.151 0.000 1.200 115 P CA -0.189 62.846 63.100 -0.108 0.000 0.772 115 P CB 0.269 31.945 31.700 -0.040 0.000 0.855 116 D N 0.000 120.328 120.400 -0.121 0.000 6.856 116 D HA 0.000 4.654 4.640 0.023 0.000 0.175 116 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 116 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683