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 3crn_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKRILIVDD DTAILDSTKQ ILEFEGYEVE IAATAGEGLA KIENEFFNLA DATA SEQUENCE LFXIKLPDXE GTELLEKAHK LRPGXKKIXV TGYASLENSV FSLNAGADAY DATA SEQUENCE IXKPVNPRDL LEKIKEKLDE QEKEG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.039 0.000 1.055 0 S CA 0.000 58.207 58.200 0.012 0.000 1.107 0 S CB 0.000 63.201 63.200 0.002 0.000 0.593 1 L N 4.205 125.455 121.223 0.045 0.000 2.525 1 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 1 L C 0.108 177.060 176.870 0.137 0.000 1.218 1 L CA 0.670 55.551 54.840 0.069 0.000 0.878 1 L CB 0.229 42.328 42.059 0.067 0.000 1.127 1 L HN 0.328 nan 8.230 nan 0.000 0.492 2 K N 5.111 125.623 120.400 0.186 0.000 2.382 2 K HA 0.210 4.530 4.320 -0.000 0.000 0.275 2 K C -0.195 176.572 176.600 0.279 0.000 1.009 2 K CA -0.026 56.421 56.287 0.267 0.000 0.970 2 K CB 0.430 33.154 32.500 0.374 0.000 0.934 2 K HN 0.493 nan 8.250 nan 0.000 0.479 3 R N 2.546 123.172 120.500 0.210 0.000 2.494 3 R HA 0.546 4.886 4.340 -0.000 0.000 0.305 3 R C -0.100 176.314 176.300 0.189 0.000 0.959 3 R CA -0.626 55.593 56.100 0.198 0.000 0.864 3 R CB 1.166 31.550 30.300 0.141 0.000 1.159 3 R HN 0.484 nan 8.270 nan 0.000 0.446 4 I N 3.447 124.120 120.570 0.172 0.000 2.545 4 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 4 I C -1.018 175.041 176.117 -0.097 0.000 1.040 4 I CA -1.213 60.073 61.300 -0.023 0.000 1.068 4 I CB 2.185 40.066 38.000 -0.198 0.000 1.251 4 I HN 0.294 nan 8.210 nan 0.000 0.424 5 L N 7.572 128.525 121.223 -0.451 0.000 2.307 5 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 5 L C -0.983 175.669 176.870 -0.363 0.000 1.023 5 L CA -0.016 54.427 54.840 -0.662 0.000 0.810 5 L CB 1.186 42.485 42.059 -1.267 0.000 1.231 5 L HN 0.388 nan 8.230 nan 0.000 0.423 6 I N 5.668 126.110 120.570 -0.212 0.000 2.406 6 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 6 I C -0.899 175.184 176.117 -0.057 0.000 0.999 6 I CA -0.830 60.393 61.300 -0.129 0.000 1.124 6 I CB 1.881 39.831 38.000 -0.084 0.000 1.289 6 I HN 0.245 nan 8.210 nan 0.000 0.441 7 V N 5.016 124.940 119.914 0.017 0.000 2.350 7 V HA 0.541 4.661 4.120 -0.000 0.000 0.285 7 V C -0.697 175.425 176.094 0.046 0.000 1.014 7 V CA -0.338 61.999 62.300 0.062 0.000 0.831 7 V CB 1.475 33.393 31.823 0.158 0.000 1.000 7 V HN 0.715 nan 8.190 nan 0.000 0.433 8 D N 2.934 123.343 120.400 0.015 0.000 2.836 8 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 8 D C 0.060 176.362 176.300 0.003 0.000 1.255 8 D CA -0.272 53.734 54.000 0.011 0.000 0.822 8 D CB 2.595 43.400 40.800 0.008 0.000 1.656 8 D HN 0.617 nan 8.370 nan 0.000 0.511 9 D N 1.101 121.502 120.400 0.002 0.000 2.347 9 D HA -0.116 4.523 4.640 -0.000 0.000 0.215 9 D C 0.273 176.575 176.300 0.004 0.000 0.976 9 D CA 0.025 54.024 54.000 -0.002 0.000 0.884 9 D CB 0.308 41.102 40.800 -0.010 0.000 0.915 9 D HN 0.205 nan 8.370 nan 0.000 0.526 10 D N 1.923 122.329 120.400 0.010 0.000 2.383 10 D HA -0.012 4.628 4.640 -0.000 0.000 0.245 10 D C 1.362 177.665 176.300 0.006 0.000 1.263 10 D CA 0.099 54.106 54.000 0.011 0.000 0.936 10 D CB 1.037 41.847 40.800 0.016 0.000 1.053 10 D HN 0.081 nan 8.370 nan 0.000 0.507 11 T N 1.038 115.595 114.554 0.005 0.000 2.962 11 T HA -0.072 4.277 4.350 -0.000 0.000 0.270 11 T C 1.800 176.502 174.700 0.003 0.000 1.088 11 T CA 0.796 62.898 62.100 0.004 0.000 1.127 11 T CB 0.023 68.894 68.868 0.004 0.000 0.883 11 T HN 0.284 nan 8.240 nan 0.000 0.493 12 A N 1.785 124.607 122.820 0.003 0.000 1.873 12 A HA 0.149 4.468 4.320 -0.000 0.000 0.215 12 A C 2.367 179.950 177.584 -0.001 0.000 1.186 12 A CA 1.178 53.215 52.037 0.001 0.000 0.616 12 A CB -0.740 18.259 19.000 -0.000 0.000 0.823 12 A HN 0.564 nan 8.150 nan 0.000 0.442 13 I N -0.215 120.354 120.570 -0.001 0.000 2.226 13 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 13 I C 2.387 178.501 176.117 -0.005 0.000 1.100 13 I CA 1.021 62.318 61.300 -0.005 0.000 1.374 13 I CB -0.397 37.600 38.000 -0.005 0.000 1.057 13 I HN 0.306 nan 8.210 nan 0.000 0.413 14 L N 0.377 121.599 121.223 -0.003 0.000 2.013 14 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 14 L C 2.262 179.134 176.870 0.003 0.000 1.073 14 L CA 1.847 56.686 54.840 -0.002 0.000 0.753 14 L CB -0.698 41.361 42.059 0.001 0.000 0.890 14 L HN 0.302 nan 8.230 nan 0.000 0.432 15 D N -0.364 120.039 120.400 0.005 0.000 2.084 15 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 15 D C 2.297 178.602 176.300 0.008 0.000 0.985 15 D CA 1.545 55.551 54.000 0.009 0.000 0.826 15 D CB 0.108 40.912 40.800 0.006 0.000 0.978 15 D HN 0.294 nan 8.370 nan 0.000 0.456 16 S N -1.409 114.292 115.700 0.002 0.000 2.383 16 S HA -0.138 4.331 4.470 -0.000 0.000 0.227 16 S C 2.069 176.673 174.600 0.006 0.000 1.026 16 S CA 1.536 59.736 58.200 -0.001 0.000 0.981 16 S CB -0.887 62.308 63.200 -0.007 0.000 0.818 16 S HN 0.206 nan 8.310 nan 0.000 0.472 17 T N 2.456 117.013 114.554 0.004 0.000 2.737 17 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 17 T C 1.765 176.478 174.700 0.022 0.000 1.038 17 T CA 1.561 63.664 62.100 0.005 0.000 1.144 17 T CB -0.360 68.499 68.868 -0.015 0.000 0.866 17 T HN 0.576 nan 8.240 nan 0.000 0.434 18 K N 1.016 121.430 120.400 0.023 0.000 2.044 18 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 18 K C 2.390 179.033 176.600 0.072 0.000 1.049 18 K CA 1.526 57.839 56.287 0.044 0.000 0.927 18 K CB -0.131 32.392 32.500 0.039 0.000 0.713 18 K HN 0.409 nan 8.250 nan 0.000 0.443 19 Q N 0.308 120.142 119.800 0.057 0.000 2.050 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 19 Q C 2.272 178.337 176.000 0.109 0.000 0.980 19 Q CA 1.849 57.693 55.803 0.069 0.000 0.840 19 Q CB -0.160 28.592 28.738 0.023 0.000 0.898 19 Q HN 0.412 nan 8.270 nan 0.000 0.424 20 I N 0.576 121.199 120.570 0.087 0.000 2.179 20 I HA -0.301 3.868 4.170 -0.000 0.000 0.242 20 I C 2.218 178.455 176.117 0.201 0.000 1.088 20 I CA 1.125 62.500 61.300 0.124 0.000 1.357 20 I CB -0.231 37.815 38.000 0.076 0.000 1.051 20 I HN 0.214 nan 8.210 nan 0.000 0.409 21 L N 0.097 121.425 121.223 0.175 0.000 2.056 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 21 L C 2.502 179.550 176.870 0.297 0.000 1.078 21 L CA 1.427 56.426 54.840 0.267 0.000 0.749 21 L CB -0.586 41.563 42.059 0.149 0.000 0.901 21 L HN 0.273 nan 8.230 nan 0.000 0.433 22 E N -0.345 119.980 120.200 0.209 0.000 2.106 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 22 E C 2.020 178.712 176.600 0.153 0.000 0.984 22 E CA 1.141 57.641 56.400 0.168 0.000 0.806 22 E CB -0.111 29.671 29.700 0.137 0.000 0.750 22 E HN 0.334 nan 8.360 nan 0.000 0.458 23 F N 2.098 122.075 119.950 0.045 0.000 2.216 23 F HA -0.163 4.363 4.527 -0.000 0.000 0.300 23 F C 2.230 178.029 175.800 -0.003 0.000 1.085 23 F CA 1.520 59.532 58.000 0.019 0.000 1.326 23 F CB 0.120 39.133 39.000 0.021 0.000 1.027 23 F HN -0.106 nan 8.300 nan 0.000 0.497 24 E N 0.152 120.376 120.200 0.041 0.000 2.274 24 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 24 E C 1.566 177.992 176.600 -0.291 0.000 0.996 24 E CA 1.175 57.514 56.400 -0.102 0.000 0.840 24 E CB -0.331 29.403 29.700 0.056 0.000 0.772 24 E HN 0.449 nan 8.360 nan 0.000 0.491 25 G N -1.624 107.041 108.800 -0.226 0.000 2.183 25 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.168 25 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.168 25 G C -0.426 174.341 174.900 -0.221 0.000 1.008 25 G CA -0.091 44.861 45.100 -0.247 0.000 0.677 25 G HN 0.139 nan 8.290 nan 0.000 0.498 26 Y N 0.968 121.277 120.300 0.014 0.000 2.301 26 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 26 Y C 0.901 176.827 175.900 0.044 0.000 1.242 26 Y CA -0.424 57.695 58.100 0.032 0.000 1.323 26 Y CB 0.747 39.228 38.460 0.036 0.000 1.266 26 Y HN 0.228 nan 8.280 nan 0.000 0.527 27 E N 1.647 121.993 120.200 0.243 0.000 2.200 27 E HA 0.525 4.875 4.350 -0.000 0.000 0.283 27 E C -1.655 175.057 176.600 0.186 0.000 1.015 27 E CA -0.413 56.090 56.400 0.171 0.000 0.819 27 E CB 0.717 30.498 29.700 0.136 0.000 1.081 27 E HN 0.433 nan 8.360 nan 0.000 0.397 28 V N 4.377 124.385 119.914 0.156 0.000 2.735 28 V HA 0.395 4.514 4.120 -0.000 0.000 0.310 28 V C -0.420 175.762 176.094 0.147 0.000 1.061 28 V CA -0.901 61.482 62.300 0.138 0.000 0.913 28 V CB 1.916 33.797 31.823 0.096 0.000 1.005 28 V HN 0.696 nan 8.190 nan 0.000 0.428 29 E N 3.834 124.130 120.200 0.160 0.000 2.256 29 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 29 E C -0.917 175.700 176.600 0.028 0.000 0.892 29 E CA -0.488 55.998 56.400 0.144 0.000 0.775 29 E CB 3.110 32.999 29.700 0.315 0.000 1.207 29 E HN 0.752 nan 8.360 nan 0.000 0.420 30 I N -2.040 118.547 120.570 0.029 0.000 2.846 30 I HA 0.920 5.090 4.170 -0.000 0.000 0.307 30 I C -0.832 175.287 176.117 0.002 0.000 1.053 30 I CA -1.104 60.195 61.300 -0.002 0.000 1.050 30 I CB 2.312 40.317 38.000 0.008 0.000 1.239 30 I HN 0.437 nan 8.210 nan 0.000 0.439 31 A N 2.827 125.642 122.820 -0.008 0.000 2.488 31 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 31 A C -0.113 177.470 177.584 -0.002 0.000 1.045 31 A CA -0.161 51.876 52.037 -0.001 0.000 0.703 31 A CB 1.635 20.631 19.000 -0.007 0.000 1.271 31 A HN 1.105 nan 8.150 nan 0.000 0.400 32 A N 1.322 124.141 122.820 -0.002 0.000 2.308 32 A HA 0.541 4.861 4.320 -0.000 0.000 0.217 32 A C 0.926 178.502 177.584 -0.013 0.000 1.216 32 A CA 1.306 53.340 52.037 -0.005 0.000 0.864 32 A CB -0.256 18.743 19.000 -0.002 0.000 0.902 32 A HN 1.844 nan 8.150 nan 0.000 0.499 33 T N -5.985 108.558 114.554 -0.018 0.000 2.864 33 T HA 0.629 4.978 4.350 -0.000 0.000 0.299 33 T C 0.890 175.562 174.700 -0.046 0.000 1.166 33 T CA 0.033 62.114 62.100 -0.032 0.000 1.007 33 T CB 1.376 70.228 68.868 -0.028 0.000 1.219 33 T HN 0.469 nan 8.240 nan 0.000 0.506 34 A N 1.168 123.946 122.820 -0.070 0.000 1.877 34 A HA 0.231 4.550 4.320 -0.000 0.000 0.216 34 A C 2.375 179.910 177.584 -0.082 0.000 1.186 34 A CA 2.082 54.055 52.037 -0.106 0.000 0.620 34 A CB -1.663 17.258 19.000 -0.131 0.000 0.822 34 A HN 1.291 nan 8.150 nan 0.000 0.443 35 G N -0.465 108.301 108.800 -0.056 0.000 2.440 35 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 35 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 35 G C 1.487 176.375 174.900 -0.019 0.000 1.154 35 G CA 1.225 46.303 45.100 -0.036 0.000 0.767 35 G HN 0.697 nan 8.290 nan 0.000 0.552 36 E N 0.242 120.433 120.200 -0.015 0.000 2.047 36 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 36 E C 2.674 179.279 176.600 0.008 0.000 0.987 36 E CA 1.041 57.442 56.400 0.002 0.000 0.799 36 E CB -0.572 29.129 29.700 0.003 0.000 0.752 36 E HN 0.305 nan 8.360 nan 0.000 0.449 37 G N 1.397 110.189 108.800 -0.013 0.000 2.446 37 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 37 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 37 G C 1.600 176.506 174.900 0.009 0.000 1.168 37 G CA 0.906 46.001 45.100 -0.010 0.000 0.771 37 G HN 0.224 nan 8.290 nan 0.000 0.551 38 L N 0.696 121.908 121.223 -0.018 0.000 2.046 38 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 38 L C 3.431 180.327 176.870 0.043 0.000 1.077 38 L CA 1.044 55.886 54.840 0.002 0.000 0.747 38 L CB -0.399 41.645 42.059 -0.026 0.000 0.896 38 L HN 0.313 nan 8.230 nan 0.000 0.432 39 A N -0.046 122.797 122.820 0.039 0.000 1.940 39 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 39 A C 2.328 179.967 177.584 0.093 0.000 1.176 39 A CA 1.658 53.727 52.037 0.054 0.000 0.631 39 A CB -0.321 18.703 19.000 0.040 0.000 0.814 39 A HN 0.338 nan 8.150 nan 0.000 0.446 40 K N -0.638 119.836 120.400 0.122 0.000 2.103 40 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 40 K C 1.784 178.581 176.600 0.327 0.000 1.052 40 K CA 1.327 57.747 56.287 0.223 0.000 0.945 40 K CB -0.311 32.341 32.500 0.253 0.000 0.722 40 K HN 0.526 nan 8.250 nan 0.000 0.443 41 I N 1.417 122.146 120.570 0.266 0.000 2.315 41 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 41 I C 2.068 178.297 176.117 0.186 0.000 1.117 41 I CA 1.297 62.767 61.300 0.284 0.000 1.404 41 I CB -0.168 37.947 38.000 0.192 0.000 1.071 41 I HN 0.190 nan 8.210 nan 0.000 0.419 42 E N 0.610 120.887 120.200 0.129 0.000 2.110 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 42 E C 1.485 178.135 176.600 0.083 0.000 0.988 42 E CA 0.976 57.429 56.400 0.090 0.000 0.804 42 E CB 0.017 29.756 29.700 0.064 0.000 0.745 42 E HN 0.485 nan 8.360 nan 0.000 0.458 43 N N 0.092 118.846 118.700 0.091 0.000 2.322 43 N HA 0.061 4.801 4.740 -0.000 0.000 0.181 43 N C -0.370 175.166 175.510 0.043 0.000 1.088 43 N CA 0.413 53.501 53.050 0.063 0.000 0.885 43 N CB 0.789 39.311 38.487 0.058 0.000 1.013 43 N HN 0.174 nan 8.380 nan 0.000 0.472 44 E N -0.200 120.024 120.200 0.040 0.000 2.317 44 E HA 0.228 4.578 4.350 -0.000 0.000 0.270 44 E C -1.347 175.132 176.600 -0.202 0.000 0.885 44 E CA -0.839 55.495 56.400 -0.109 0.000 0.760 44 E CB 2.165 31.730 29.700 -0.225 0.000 1.227 44 E HN -0.070 nan 8.360 nan 0.000 0.434 45 F N 2.259 121.981 119.950 -0.379 0.000 2.412 45 F HA 0.462 4.989 4.527 0.000 0.000 0.348 45 F C -1.242 174.191 175.800 -0.611 0.000 1.102 45 F CA -0.156 57.661 58.000 -0.306 0.000 1.196 45 F CB 0.320 39.215 39.000 -0.173 0.000 1.144 45 F HN 0.323 nan 8.300 nan 0.000 0.541 46 F N 4.290 123.674 119.950 -0.944 0.000 2.578 46 F HA 0.333 4.860 4.527 0.000 0.000 0.311 46 F C 0.662 175.853 175.800 -1.014 0.000 1.094 46 F CA -0.805 56.736 58.000 -0.766 0.000 0.923 46 F CB 1.753 40.550 39.000 -0.339 0.000 1.230 46 F HN 0.402 nan 8.300 nan 0.000 0.450 47 N N 1.094 119.540 118.700 -0.423 0.000 2.216 47 N HA 0.098 4.837 4.740 -0.000 0.000 0.183 47 N C -0.643 174.787 175.510 -0.133 0.000 1.017 47 N CA 0.840 53.763 53.050 -0.212 0.000 0.861 47 N CB 0.501 38.987 38.487 -0.001 0.000 0.986 47 N HN 0.455 nan 8.380 nan 0.000 0.428 48 L N -1.129 120.015 121.223 -0.131 0.000 2.556 48 L HA 0.704 5.044 4.340 -0.000 0.000 0.257 48 L C -2.030 174.670 176.870 -0.283 0.000 0.955 48 L CA -0.891 53.838 54.840 -0.185 0.000 0.850 48 L CB 1.715 43.663 42.059 -0.185 0.000 1.398 48 L HN -0.103 nan 8.230 nan 0.000 0.412 49 A N 4.200 126.771 122.820 -0.416 0.000 2.414 49 A HA 0.810 5.129 4.320 -0.000 0.000 0.306 49 A C -1.650 175.494 177.584 -0.733 0.000 1.054 49 A CA -0.553 51.096 52.037 -0.646 0.000 0.724 49 A CB 1.519 19.969 19.000 -0.917 0.000 1.267 49 A HN 0.626 nan 8.150 nan 0.000 0.418 50 L N 2.380 123.262 121.223 -0.568 0.000 2.296 50 L HA 0.630 4.970 4.340 -0.000 0.000 0.286 50 L C -1.013 175.683 176.870 -0.290 0.000 1.023 50 L CA -0.323 54.269 54.840 -0.412 0.000 0.812 50 L CB 0.865 42.787 42.059 -0.228 0.000 1.223 50 L HN 0.620 nan 8.230 nan 0.000 0.421 54 K N 4.083 124.460 120.400 -0.038 0.000 2.278 54 K HA 0.465 4.785 4.320 -0.000 0.000 0.237 54 K C -0.495 176.037 176.600 -0.113 0.000 1.229 54 K CA 0.297 56.492 56.287 -0.154 0.000 1.155 54 K CB -0.400 31.855 32.500 -0.409 0.000 1.590 54 K HN 0.274 nan 8.250 nan 0.000 0.290 55 L N 1.723 122.890 121.223 -0.094 0.000 2.399 55 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 55 L C -0.927 175.893 176.870 -0.085 0.000 1.089 55 L CA -1.851 52.943 54.840 -0.077 0.000 0.802 55 L CB 0.576 42.590 42.059 -0.076 0.000 1.180 55 L HN 0.167 nan 8.230 nan 0.000 0.454 56 P HA -0.081 nan 4.420 nan 0.000 0.216 56 P C -0.462 176.801 177.300 -0.063 0.000 1.153 56 P CA 0.894 63.956 63.100 -0.062 0.000 0.844 56 P CB -0.042 31.631 31.700 -0.045 0.000 0.787 60 G N 0.617 109.340 108.800 -0.128 0.000 2.498 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 60 G C 1.225 176.050 174.900 -0.126 0.000 1.119 60 G CA 1.728 46.741 45.100 -0.145 0.000 0.766 60 G HN 0.521 nan 8.290 nan 0.000 0.552 61 T N -1.120 113.375 114.554 -0.099 0.000 2.821 61 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 61 T C 1.948 176.638 174.700 -0.017 0.000 1.046 61 T CA 1.424 63.498 62.100 -0.042 0.000 1.139 61 T CB -0.114 68.577 68.868 -0.295 0.000 0.871 61 T HN 0.448 nan 8.240 nan 0.000 0.454 62 E N 0.507 120.622 120.200 -0.140 0.000 2.072 62 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 62 E C 2.124 178.686 176.600 -0.064 0.000 0.985 62 E CA 0.703 57.065 56.400 -0.064 0.000 0.801 62 E CB -0.186 29.451 29.700 -0.105 0.000 0.750 62 E HN 0.370 nan 8.360 nan 0.000 0.452 63 L N 1.291 122.411 121.223 -0.172 0.000 1.990 63 L HA -0.198 4.141 4.340 -0.000 0.000 0.213 63 L C 2.314 178.995 176.870 -0.316 0.000 1.072 63 L CA 1.728 56.385 54.840 -0.306 0.000 0.755 63 L CB -0.979 40.770 42.059 -0.517 0.000 0.889 63 L HN 0.329 nan 8.230 nan 0.000 0.432 64 L N -0.110 120.965 121.223 -0.247 0.000 2.012 64 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 64 L C 2.501 179.455 176.870 0.139 0.000 1.073 64 L CA 2.342 57.200 54.840 0.030 0.000 0.748 64 L CB -0.969 41.206 42.059 0.192 0.000 0.891 64 L HN 0.586 nan 8.230 nan 0.000 0.431 65 E N -0.420 119.876 120.200 0.160 0.000 2.038 65 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 65 E C 2.136 178.818 176.600 0.137 0.000 1.000 65 E CA 1.731 58.238 56.400 0.178 0.000 0.803 65 E CB -0.077 29.770 29.700 0.246 0.000 0.750 65 E HN 0.564 nan 8.360 nan 0.000 0.448 66 K N -0.042 120.407 120.400 0.080 0.000 2.057 66 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 66 K C 2.204 178.847 176.600 0.072 0.000 1.049 66 K CA 1.049 57.368 56.287 0.055 0.000 0.931 66 K CB -0.164 32.344 32.500 0.014 0.000 0.714 66 K HN 0.137 nan 8.250 nan 0.000 0.440 67 A N 1.039 123.909 122.820 0.083 0.000 1.930 67 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 67 A C 1.944 179.637 177.584 0.180 0.000 1.175 67 A CA 1.697 53.819 52.037 0.141 0.000 0.627 67 A CB -0.646 18.493 19.000 0.232 0.000 0.815 67 A HN 0.365 nan 8.150 nan 0.000 0.443 68 H N -0.091 119.039 119.070 0.101 0.000 2.428 68 H HA 0.026 4.582 4.556 0.000 0.000 0.296 68 H C 1.881 177.244 175.328 0.058 0.000 1.062 68 H CA 1.615 57.713 56.048 0.084 0.000 1.350 68 H CB 0.145 29.954 29.762 0.077 0.000 1.403 68 H HN 0.241 nan 8.280 nan 0.000 0.533 69 K N 0.406 120.825 120.400 0.031 0.000 2.026 69 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 69 K C 2.400 178.980 176.600 -0.035 0.000 1.048 69 K CA 1.081 57.351 56.287 -0.029 0.000 0.929 69 K CB -0.651 31.864 32.500 0.024 0.000 0.713 69 K HN 0.348 nan 8.250 nan 0.000 0.439 70 L N 0.656 121.885 121.223 0.011 0.000 2.017 70 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 70 L C 0.798 177.679 176.870 0.018 0.000 1.073 70 L CA 1.197 56.052 54.840 0.024 0.000 0.745 70 L CB -0.054 42.037 42.059 0.053 0.000 0.894 70 L HN 0.033 nan 8.230 nan 0.000 0.432 71 R N -0.942 119.568 120.500 0.016 0.000 2.644 71 R HA 0.230 4.570 4.340 -0.000 0.000 0.271 71 R C -2.057 174.230 176.300 -0.022 0.000 1.687 71 R CA -1.581 54.534 56.100 0.025 0.000 1.655 71 R CB 0.233 30.578 30.300 0.074 0.000 1.285 71 R HN -0.003 nan 8.270 nan 0.000 0.643 72 P HA -0.132 nan 4.420 nan 0.000 0.218 72 P C 0.970 178.258 177.300 -0.021 0.000 1.148 72 P CA 1.074 64.007 63.100 -0.279 0.000 0.822 72 P CB 0.388 31.927 31.700 -0.267 0.000 0.784 76 K N 2.023 122.357 120.400 -0.111 0.000 2.507 76 K HA 0.614 4.933 4.320 -0.000 0.000 0.252 76 K C -0.239 176.258 176.600 -0.172 0.000 0.943 76 K CA -0.329 55.826 56.287 -0.219 0.000 0.808 76 K CB 1.732 34.185 32.500 -0.078 0.000 1.142 76 K HN 0.416 nan 8.250 nan 0.000 0.426 80 T N 2.276 116.721 114.554 -0.182 0.000 2.916 80 T HA 0.659 5.009 4.350 -0.000 0.000 0.305 80 T C 0.774 175.432 174.700 -0.070 0.000 1.119 80 T CA 0.463 62.512 62.100 -0.086 0.000 1.008 80 T CB 1.997 70.817 68.868 -0.079 0.000 1.129 80 T HN 0.925 nan 8.240 nan 0.000 0.480 81 G N 1.393 110.148 108.800 -0.075 0.000 3.233 81 G HA2 0.217 4.177 3.960 -0.000 0.000 0.234 81 G HA3 0.217 4.177 3.960 -0.000 0.000 0.234 81 G C -0.191 174.416 174.900 -0.489 0.000 1.137 81 G CA -0.021 44.915 45.100 -0.273 0.000 0.763 81 G HN 0.681 nan 8.290 nan 0.000 0.549 82 Y N 0.992 121.296 120.300 0.008 0.000 2.578 82 Y HA 0.574 5.123 4.550 -0.001 0.000 0.317 82 Y C 1.044 176.982 175.900 0.062 0.000 0.940 82 Y CA -1.499 56.615 58.100 0.023 0.000 1.174 82 Y CB 0.180 38.644 38.460 0.006 0.000 1.198 82 Y HN 0.176 nan 8.280 nan 0.000 0.597 83 A N 1.254 124.176 122.820 0.171 0.000 2.498 83 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 83 A C 0.531 178.218 177.584 0.171 0.000 1.068 83 A CA 0.603 52.792 52.037 0.253 0.000 0.766 83 A CB 0.048 19.218 19.000 0.282 0.000 1.003 83 A HN 0.460 nan 8.150 nan 0.000 0.497 84 S N 1.510 117.303 115.700 0.155 0.000 2.607 84 S HA 0.471 4.941 4.470 -0.000 0.000 0.273 84 S C 0.418 175.040 174.600 0.037 0.000 1.148 84 S CA -0.235 58.014 58.200 0.082 0.000 0.833 84 S CB 0.833 64.079 63.200 0.078 0.000 1.130 84 S HN 1.290 nan 8.310 nan 0.000 0.470 85 L N 1.568 122.800 121.223 0.015 0.000 2.013 85 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 85 L C 2.527 179.405 176.870 0.013 0.000 1.073 85 L CA 2.718 57.555 54.840 -0.006 0.000 0.753 85 L CB -1.018 41.041 42.059 -0.001 0.000 0.890 85 L HN 1.045 nan 8.230 nan 0.000 0.432 86 E N -0.182 120.039 120.200 0.036 0.000 2.031 86 E HA -0.291 4.058 4.350 -0.000 0.000 0.193 86 E C 1.752 178.410 176.600 0.098 0.000 0.994 86 E CA 1.631 58.066 56.400 0.058 0.000 0.800 86 E CB -0.323 29.401 29.700 0.040 0.000 0.752 86 E HN 0.807 nan 8.360 nan 0.000 0.447 87 N N 0.176 118.932 118.700 0.094 0.000 2.409 87 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 87 N C 1.679 177.315 175.510 0.212 0.000 1.032 87 N CA 1.317 54.455 53.050 0.146 0.000 0.898 87 N CB -0.255 38.303 38.487 0.118 0.000 0.971 87 N HN 0.079 nan 8.380 nan 0.000 0.441 88 S N -0.064 115.678 115.700 0.070 0.000 2.357 88 S HA 0.014 4.484 4.470 -0.000 0.000 0.221 88 S C 1.762 176.326 174.600 -0.059 0.000 1.031 88 S CA 0.837 58.935 58.200 -0.170 0.000 0.982 88 S CB -0.593 62.355 63.200 -0.419 0.000 0.853 88 S HN 0.125 nan 8.310 nan 0.000 0.458 89 V N 1.338 121.246 119.914 -0.010 0.000 2.343 89 V HA -0.108 4.011 4.120 -0.000 0.000 0.247 89 V C 2.064 178.192 176.094 0.056 0.000 1.051 89 V CA 2.191 64.496 62.300 0.007 0.000 1.036 89 V CB -0.900 30.930 31.823 0.013 0.000 0.654 89 V HN 0.626 nan 8.190 nan 0.000 0.451 90 F N 1.018 120.967 119.950 -0.002 0.000 2.102 90 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 90 F C 2.636 178.451 175.800 0.024 0.000 1.105 90 F CA 1.981 59.989 58.000 0.013 0.000 1.239 90 F CB -0.173 38.841 39.000 0.023 0.000 0.991 90 F HN 0.078 nan 8.300 nan 0.000 0.474 91 S N 0.942 116.838 115.700 0.327 0.000 2.370 91 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 91 S C 2.044 176.688 174.600 0.074 0.000 1.033 91 S CA 1.476 59.826 58.200 0.251 0.000 1.011 91 S CB -0.734 62.679 63.200 0.354 0.000 0.852 91 S HN 0.480 nan 8.310 nan 0.000 0.457 92 L N 1.961 123.197 121.223 0.022 0.000 1.989 92 L HA -0.200 4.139 4.340 -0.000 0.000 0.211 92 L C 2.023 178.835 176.870 -0.097 0.000 1.071 92 L CA 1.500 56.316 54.840 -0.039 0.000 0.749 92 L CB -0.430 41.599 42.059 -0.051 0.000 0.890 92 L HN 0.251 nan 8.230 nan 0.000 0.431 93 N N 0.047 118.661 118.700 -0.143 0.000 2.223 93 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 93 N C 1.513 176.873 175.510 -0.250 0.000 1.016 93 N CA 1.344 54.273 53.050 -0.202 0.000 0.863 93 N CB -0.234 38.102 38.487 -0.253 0.000 0.983 93 N HN 0.468 nan 8.380 nan 0.000 0.429 94 A N -0.482 122.161 122.820 -0.294 0.000 2.251 94 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 94 A C 1.416 178.840 177.584 -0.266 0.000 1.187 94 A CA 0.865 52.754 52.037 -0.246 0.000 0.823 94 A CB -0.022 18.866 19.000 -0.186 0.000 0.846 94 A HN 0.318 nan 8.150 nan 0.000 0.486 95 G N -2.219 106.375 108.800 -0.344 0.000 2.175 95 G HA2 0.195 4.155 3.960 -0.000 0.000 0.182 95 G HA3 0.195 4.155 3.960 -0.000 0.000 0.182 95 G C 0.382 175.082 174.900 -0.333 0.000 1.003 95 G CA -0.003 44.694 45.100 -0.672 0.000 0.666 95 G HN 1.433 nan 8.290 nan 0.000 0.506 96 A N 0.254 123.006 122.820 -0.112 0.000 2.498 96 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 96 A C 1.079 178.653 177.584 -0.017 0.000 1.068 96 A CA 1.002 53.036 52.037 -0.005 0.000 0.766 96 A CB 0.282 19.340 19.000 0.097 0.000 1.003 96 A HN 0.234 nan 8.150 nan 0.000 0.497 97 D N 0.316 120.710 120.400 -0.009 0.000 2.355 97 D HA 0.350 4.990 4.640 -0.000 0.000 0.206 97 D C 0.578 176.886 176.300 0.013 0.000 1.010 97 D CA 1.462 55.459 54.000 -0.005 0.000 0.875 97 D CB 0.516 41.309 40.800 -0.012 0.000 0.966 97 D HN 0.717 nan 8.370 nan 0.000 0.512 98 A N 0.011 122.847 122.820 0.028 0.000 2.599 98 A HA 0.574 4.894 4.320 -0.000 0.000 0.290 98 A C -2.129 175.529 177.584 0.122 0.000 1.101 98 A CA -0.629 51.444 52.037 0.059 0.000 0.674 98 A CB 1.651 20.662 19.000 0.019 0.000 1.277 98 A HN 0.093 nan 8.150 nan 0.000 0.419 99 Y N 1.298 121.591 120.300 -0.011 0.000 2.330 99 Y HA 0.584 5.134 4.550 0.001 0.000 0.324 99 Y C -1.327 174.572 175.900 -0.002 0.000 1.093 99 Y CA -0.705 57.396 58.100 0.001 0.000 1.103 99 Y CB 0.946 39.413 38.460 0.012 0.000 1.183 99 Y HN 0.647 nan 8.280 nan 0.000 0.433 103 P HA 0.334 nan 4.420 nan 0.000 0.282 103 P C -1.268 176.016 177.300 -0.027 0.000 1.249 103 P CA -0.676 62.402 63.100 -0.036 0.000 0.806 103 P CB 1.271 32.953 31.700 -0.031 0.000 0.984 104 V N 2.520 122.418 119.914 -0.026 0.000 2.555 104 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 104 V C -0.270 175.816 176.094 -0.014 0.000 1.038 104 V CA -0.803 61.485 62.300 -0.020 0.000 0.887 104 V CB 1.445 33.253 31.823 -0.026 0.000 0.991 104 V HN 0.873 nan 8.190 nan 0.000 0.434 105 N N 6.095 124.790 118.700 -0.008 0.000 2.463 105 N HA 0.526 5.266 4.740 -0.000 0.000 0.270 105 N C -2.307 173.204 175.510 0.002 0.000 1.205 105 N CA -1.599 51.449 53.050 -0.004 0.000 0.974 105 N CB 0.559 39.045 38.487 -0.001 0.000 1.197 105 N HN 0.269 nan 8.380 nan 0.000 0.504 106 P HA -0.167 nan 4.420 nan 0.000 0.216 106 P C 1.267 178.585 177.300 0.030 0.000 1.153 106 P CA 1.354 64.465 63.100 0.019 0.000 0.848 106 P CB 0.098 31.810 31.700 0.021 0.000 0.787 107 R N 0.115 120.632 120.500 0.028 0.000 2.091 107 R HA -0.165 4.174 4.340 -0.000 0.000 0.238 107 R C 1.559 177.876 176.300 0.028 0.000 1.136 107 R CA 1.991 58.111 56.100 0.034 0.000 0.959 107 R CB -0.779 29.537 30.300 0.027 0.000 0.856 107 R HN 0.066 nan 8.270 nan 0.000 0.437 108 D N 0.724 121.135 120.400 0.018 0.000 2.117 108 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 108 D C 1.890 178.195 176.300 0.009 0.000 0.987 108 D CA 0.930 54.937 54.000 0.013 0.000 0.829 108 D CB -0.267 40.537 40.800 0.007 0.000 0.961 108 D HN 0.191 nan 8.370 nan 0.000 0.460 109 L N 0.717 121.943 121.223 0.004 0.000 2.012 109 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 109 L C 2.194 179.065 176.870 0.002 0.000 1.073 109 L CA 1.485 56.320 54.840 -0.009 0.000 0.748 109 L CB -0.594 41.456 42.059 -0.015 0.000 0.891 109 L HN 0.012 nan 8.230 nan 0.000 0.431 110 L N -0.786 120.457 121.223 0.034 0.000 2.083 110 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 110 L C 2.531 179.439 176.870 0.064 0.000 1.083 110 L CA 1.428 56.312 54.840 0.073 0.000 0.752 110 L CB -0.621 41.506 42.059 0.113 0.000 0.899 110 L HN 0.382 nan 8.230 nan 0.000 0.433 111 E N 0.069 120.295 120.200 0.044 0.000 2.072 111 E HA -0.263 4.086 4.350 -0.000 0.000 0.191 111 E C 2.078 178.693 176.600 0.026 0.000 0.985 111 E CA 1.098 57.520 56.400 0.038 0.000 0.801 111 E CB 0.026 29.743 29.700 0.029 0.000 0.750 111 E HN 0.207 nan 8.360 nan 0.000 0.452 112 K N 1.433 121.840 120.400 0.011 0.000 2.057 112 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 112 K C 1.830 178.421 176.600 -0.014 0.000 1.050 112 K CA 1.062 57.348 56.287 -0.002 0.000 0.935 112 K CB -0.249 32.244 32.500 -0.012 0.000 0.715 112 K HN 0.052 nan 8.250 nan 0.000 0.439 113 I N 0.596 121.150 120.570 -0.028 0.000 2.179 113 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 113 I C 2.238 178.353 176.117 -0.002 0.000 1.088 113 I CA 1.262 62.526 61.300 -0.061 0.000 1.357 113 I CB -0.309 37.603 38.000 -0.146 0.000 1.051 113 I HN 0.156 nan 8.210 nan 0.000 0.409 114 K N 1.404 121.840 120.400 0.060 0.000 2.063 114 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 114 K C 1.959 178.592 176.600 0.055 0.000 1.048 114 K CA 1.742 58.086 56.287 0.095 0.000 0.928 114 K CB -0.336 32.224 32.500 0.099 0.000 0.713 114 K HN 0.376 nan 8.250 nan 0.000 0.442 115 E N -0.092 120.129 120.200 0.034 0.000 2.051 115 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 115 E C 1.402 178.014 176.600 0.020 0.000 0.991 115 E CA 1.178 57.593 56.400 0.025 0.000 0.799 115 E CB 0.061 29.772 29.700 0.018 0.000 0.748 115 E HN 0.094 nan 8.360 nan 0.000 0.449 116 K N 0.421 120.826 120.400 0.008 0.000 2.103 116 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 116 K C 2.285 178.893 176.600 0.012 0.000 1.052 116 K CA 0.645 56.932 56.287 0.001 0.000 0.945 116 K CB -0.350 32.136 32.500 -0.024 0.000 0.722 116 K HN 0.286 nan 8.250 nan 0.000 0.443 117 L N 1.136 122.372 121.223 0.022 0.000 2.093 117 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 117 L C 1.852 178.755 176.870 0.055 0.000 1.085 117 L CA 1.078 55.946 54.840 0.047 0.000 0.755 117 L CB -0.407 41.704 42.059 0.085 0.000 0.904 117 L HN 0.084 nan 8.230 nan 0.000 0.435 118 D N 0.231 120.661 120.400 0.049 0.000 2.097 118 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 118 D C 2.098 178.419 176.300 0.036 0.000 0.989 118 D CA 1.227 55.252 54.000 0.042 0.000 0.827 118 D CB -0.090 40.732 40.800 0.036 0.000 0.966 118 D HN 0.371 nan 8.370 nan 0.000 0.456 119 E N 0.464 120.682 120.200 0.031 0.000 2.085 119 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 119 E C 2.088 178.709 176.600 0.034 0.000 0.994 119 E CA 0.829 57.246 56.400 0.028 0.000 0.801 119 E CB -0.095 29.618 29.700 0.023 0.000 0.743 119 E HN 0.335 nan 8.360 nan 0.000 0.453 120 Q N 0.934 120.758 119.800 0.039 0.000 2.050 120 Q HA -0.238 4.101 4.340 -0.000 0.000 0.202 120 Q C 1.922 177.954 176.000 0.053 0.000 0.980 120 Q CA 1.472 57.305 55.803 0.049 0.000 0.840 120 Q CB 0.092 28.864 28.738 0.056 0.000 0.898 120 Q HN 0.300 nan 8.270 nan 0.000 0.424 121 E N -0.164 120.068 120.200 0.053 0.000 2.077 121 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 121 E C 2.000 178.622 176.600 0.037 0.000 0.989 121 E CA 1.024 57.453 56.400 0.048 0.000 0.800 121 E CB 0.136 29.863 29.700 0.046 0.000 0.746 121 E HN 0.213 nan 8.360 nan 0.000 0.452 122 K N 0.874 121.294 120.400 0.033 0.000 2.148 122 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 122 K C 1.784 178.400 176.600 0.027 0.000 1.050 122 K CA 0.977 57.280 56.287 0.026 0.000 0.942 122 K CB -0.188 32.326 32.500 0.023 0.000 0.724 122 K HN 0.271 nan 8.250 nan 0.000 0.446 123 E N 0.270 120.489 120.200 0.031 0.000 2.274 123 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 123 E C 0.706 177.325 176.600 0.032 0.000 0.996 123 E CA 0.428 56.847 56.400 0.032 0.000 0.840 123 E CB 0.060 29.782 29.700 0.037 0.000 0.772 123 E HN 0.386 nan 8.360 nan 0.000 0.491 124 G N 0.000 108.821 108.800 0.035 0.000 5.446 124 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 124 G CA 0.000 45.120 45.100 0.033 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925