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 2q82_1_A DATA FIRST_RESID 14 DATA SEQUENCE ELQNRLAQYE TSLXVXSHNG DVPVITGFNV XRVTTXLDAL KVXXPAVAVL DATA SEQUENCE GDDAQDLAYV FGARPLAVGV NIIRVVDVPG QQPSALVDAE LGALHEVSXV DATA SEQUENCE RVLNDIADEQ LVKAN 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.567 176.600 -0.056 0.000 1.382 14 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 14 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 15 L N 0.553 121.749 121.223 -0.045 0.000 2.141 15 L HA -0.070 4.270 4.340 0.000 0.000 0.209 15 L C 2.104 178.924 176.870 -0.083 0.000 1.094 15 L CA 1.809 56.616 54.840 -0.055 0.000 0.763 15 L CB -0.359 41.686 42.059 -0.023 0.000 0.908 15 L HN 0.522 nan 8.230 nan 0.000 0.437 16 Q N -0.176 119.583 119.800 -0.068 0.000 2.083 16 Q HA -0.131 4.210 4.340 0.000 0.000 0.198 16 Q C 2.048 177.986 176.000 -0.102 0.000 0.969 16 Q CA 1.957 57.718 55.803 -0.071 0.000 0.838 16 Q CB -0.551 28.158 28.738 -0.048 0.000 0.900 16 Q HN 0.709 nan 8.270 nan 0.000 0.436 17 N N 0.265 118.904 118.700 -0.102 0.000 2.244 17 N HA -0.084 4.657 4.740 0.000 0.000 0.183 17 N C 1.829 177.218 175.510 -0.200 0.000 1.016 17 N CA 0.463 53.442 53.050 -0.118 0.000 0.866 17 N CB 0.018 38.452 38.487 -0.089 0.000 0.980 17 N HN 0.138 nan 8.380 nan 0.000 0.430 18 R N 0.794 121.139 120.500 -0.259 0.000 2.066 18 R HA -0.031 4.310 4.340 0.000 0.000 0.232 18 R C 2.086 177.876 176.300 -0.851 0.000 1.131 18 R CA 0.947 56.746 56.100 -0.502 0.000 0.955 18 R CB -0.446 29.605 30.300 -0.415 0.000 0.851 18 R HN 0.236 nan 8.270 nan 0.000 0.432 19 L N 0.221 121.137 121.223 -0.513 0.000 2.131 19 L HA -0.125 4.216 4.340 0.000 0.000 0.210 19 L C 2.649 179.405 176.870 -0.190 0.000 1.092 19 L CA 1.042 55.685 54.840 -0.328 0.000 0.759 19 L CB -0.513 41.495 42.059 -0.086 0.000 0.903 19 L HN 0.235 nan 8.230 nan 0.000 0.435 20 A N 0.527 123.243 122.820 -0.172 0.000 1.933 20 A HA -0.253 4.068 4.320 0.000 0.000 0.218 20 A C 2.311 179.848 177.584 -0.078 0.000 1.175 20 A CA 1.793 53.774 52.037 -0.093 0.000 0.628 20 A CB -0.476 18.475 19.000 -0.081 0.000 0.814 20 A HN 0.634 nan 8.150 nan 0.000 0.444 21 Q N -2.231 117.486 119.800 -0.139 0.000 2.137 21 Q HA -0.154 4.187 4.340 0.000 0.000 0.198 21 Q C 1.809 177.848 176.000 0.065 0.000 0.960 21 Q CA 1.251 57.016 55.803 -0.063 0.000 0.847 21 Q CB -0.603 28.083 28.738 -0.086 0.000 0.915 21 Q HN 0.536 nan 8.270 nan 0.000 0.448 22 Y N 2.150 122.455 120.300 0.008 0.000 2.069 22 Y HA -0.218 4.332 4.550 0.000 0.000 0.278 22 Y C 2.107 178.029 175.900 0.037 0.000 1.175 22 Y CA 1.399 59.522 58.100 0.039 0.000 1.134 22 Y CB -0.889 37.613 38.460 0.071 0.000 0.965 22 Y HN 0.289 nan 8.280 nan 0.000 0.498 23 E N -0.806 119.499 120.200 0.175 0.000 2.171 23 E HA -0.177 4.173 4.350 0.000 0.000 0.197 23 E C 1.478 178.110 176.600 0.053 0.000 0.997 23 E CA 1.876 58.326 56.400 0.084 0.000 0.810 23 E CB -0.265 29.456 29.700 0.035 0.000 0.738 23 E HN 0.558 nan 8.360 nan 0.000 0.467 24 T N -2.336 112.247 114.554 0.047 0.000 3.214 24 T HA 0.292 4.642 4.350 0.000 0.000 0.264 24 T C 0.189 174.905 174.700 0.028 0.000 1.012 24 T CA -0.561 61.555 62.100 0.027 0.000 0.901 24 T CB 0.611 69.485 68.868 0.010 0.000 1.070 24 T HN -0.174 nan 8.240 nan 0.000 0.561 25 S N 0.869 116.599 115.700 0.050 0.000 2.634 25 S HA 0.810 5.281 4.470 0.000 0.000 0.296 25 S C -0.824 173.792 174.600 0.026 0.000 1.104 25 S CA -0.900 57.315 58.200 0.026 0.000 0.920 25 S CB 2.061 65.281 63.200 0.035 0.000 1.111 25 S HN 0.373 nan 8.310 nan 0.000 0.493 31 H N 3.061 122.138 119.070 0.013 0.000 3.153 31 H HA 0.494 5.050 4.556 0.000 0.000 0.323 31 H C -1.717 173.615 175.328 0.008 0.000 1.096 31 H CA -0.412 55.640 56.048 0.006 0.000 1.385 31 H CB 0.832 30.594 29.762 -0.000 0.000 2.027 31 H HN 0.521 nan 8.280 nan 0.000 0.499 32 N N 2.645 121.024 118.700 -0.535 0.000 2.362 32 N HA 0.621 5.361 4.740 0.000 0.000 0.298 32 N C 0.091 175.227 175.510 -0.623 0.000 1.048 32 N CA 0.689 53.498 53.050 -0.402 0.000 0.858 32 N CB 2.046 40.410 38.487 -0.206 0.000 1.218 32 N HN 1.092 nan 8.380 nan 0.000 0.488 33 G N 1.292 109.892 108.800 -0.334 0.000 2.373 33 G HA2 -0.149 3.811 3.960 0.000 0.000 0.634 33 G HA3 -0.149 3.811 3.960 0.000 0.000 0.634 33 G C -1.576 173.317 174.900 -0.011 0.000 1.267 33 G CA -0.917 44.070 45.100 -0.188 0.000 1.008 33 G HN 0.475 nan 8.290 nan 0.000 0.497 34 D N 0.349 120.801 120.400 0.087 0.000 2.399 34 D HA 0.357 4.997 4.640 0.000 0.000 0.241 34 D C 1.285 177.722 176.300 0.229 0.000 1.133 34 D CA 0.648 54.721 54.000 0.121 0.000 0.890 34 D CB 1.637 42.486 40.800 0.081 0.000 1.201 34 D HN 1.039 nan 8.370 nan 0.000 0.432 35 V N -0.178 119.818 119.914 0.138 0.000 2.775 35 V HA 0.381 4.502 4.120 0.000 0.000 0.299 35 V C -1.952 174.149 176.094 0.012 0.000 1.062 35 V CA -1.237 61.115 62.300 0.087 0.000 1.063 35 V CB 0.480 32.340 31.823 0.061 0.000 0.994 35 V HN 0.437 nan 8.190 nan 0.000 0.483 36 P HA 0.457 nan 4.420 nan 0.000 0.278 36 P C -0.824 176.453 177.300 -0.038 0.000 1.266 36 P CA -0.483 62.572 63.100 -0.075 0.000 0.807 36 P CB 1.342 32.950 31.700 -0.153 0.000 1.094 37 V N 1.474 121.373 119.914 -0.026 0.000 2.483 37 V HA 0.404 4.524 4.120 0.000 0.000 0.295 37 V C 0.375 176.464 176.094 -0.009 0.000 1.035 37 V CA -0.457 61.841 62.300 -0.004 0.000 0.896 37 V CB 1.091 32.917 31.823 0.005 0.000 0.986 37 V HN 0.360 nan 8.190 nan 0.000 0.447 38 I N 2.647 123.229 120.570 0.021 0.000 2.512 38 I HA 0.244 4.414 4.170 0.000 0.000 0.287 38 I C 0.242 176.431 176.117 0.121 0.000 1.069 38 I CA -0.374 60.944 61.300 0.029 0.000 1.056 38 I CB 2.230 40.208 38.000 -0.038 0.000 1.229 38 I HN 0.502 nan 8.210 nan 0.000 0.429 39 T N 4.765 119.379 114.554 0.100 0.000 2.849 39 T HA 0.130 4.480 4.350 0.000 0.000 0.289 39 T C 1.214 176.023 174.700 0.182 0.000 1.010 39 T CA 1.485 63.650 62.100 0.109 0.000 1.161 39 T CB 0.361 69.271 68.868 0.071 0.000 0.989 39 T HN 1.122 nan 8.240 nan 0.000 0.523 40 G N 2.452 111.295 108.800 0.071 0.000 2.168 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 40 G C -0.037 174.709 174.900 -0.257 0.000 0.977 40 G CA -0.162 44.899 45.100 -0.065 0.000 0.659 40 G HN 0.617 nan 8.290 nan 0.000 0.533 41 F N 0.542 120.476 119.950 -0.026 0.000 2.532 41 F HA 0.523 5.051 4.527 0.000 0.000 0.321 41 F C 0.179 175.967 175.800 -0.020 0.000 1.089 41 F CA -1.292 56.691 58.000 -0.028 0.000 0.926 41 F CB 1.519 40.493 39.000 -0.043 0.000 1.168 41 F HN -0.128 nan 8.300 nan 0.000 0.459 42 N N 2.033 120.813 118.700 0.134 0.000 2.458 42 N HA 0.423 5.163 4.740 0.000 0.000 0.270 42 N C -0.490 175.094 175.510 0.123 0.000 1.102 42 N CA -0.001 53.104 53.050 0.090 0.000 0.967 42 N CB 1.772 40.289 38.487 0.050 0.000 1.078 42 N HN 0.227 nan 8.380 nan 0.000 0.471 46 V N -0.072 119.875 119.914 0.055 0.000 3.159 46 V HA 0.759 4.879 4.120 0.000 0.000 0.308 46 V C -0.014 176.096 176.094 0.027 0.000 1.190 46 V CA 0.180 62.507 62.300 0.045 0.000 1.037 46 V CB 2.044 33.906 31.823 0.064 0.000 1.060 46 V HN 0.973 nan 8.190 nan 0.000 0.437 47 T N -2.350 112.208 114.554 0.007 0.000 3.130 47 T HA 0.379 4.729 4.350 0.000 0.000 0.288 47 T C 0.552 175.225 174.700 -0.044 0.000 0.936 47 T CA 0.673 62.761 62.100 -0.021 0.000 0.897 47 T CB -0.162 68.696 68.868 -0.017 0.000 1.178 47 T HN 1.597 nan 8.240 nan 0.000 0.543 51 D N 0.898 121.324 120.400 0.042 0.000 2.144 51 D HA 0.026 4.666 4.640 0.000 0.000 0.200 51 D C 1.976 178.314 176.300 0.064 0.000 0.978 51 D CA 1.488 55.515 54.000 0.045 0.000 0.833 51 D CB 0.128 40.950 40.800 0.037 0.000 0.961 51 D HN 0.520 nan 8.370 nan 0.000 0.470 52 A N 1.209 124.083 122.820 0.090 0.000 1.858 52 A HA -0.110 4.210 4.320 0.000 0.000 0.216 52 A C 1.999 179.643 177.584 0.101 0.000 1.190 52 A CA 0.743 52.856 52.037 0.126 0.000 0.617 52 A CB -0.616 18.521 19.000 0.229 0.000 0.827 52 A HN 0.166 nan 8.150 nan 0.000 0.443 53 L N -0.620 120.660 121.223 0.094 0.000 2.633 53 L HA 0.002 4.342 4.340 0.000 0.000 0.235 53 L C 1.870 178.770 176.870 0.051 0.000 1.163 53 L CA 1.456 56.338 54.840 0.070 0.000 0.859 53 L CB -0.872 41.227 42.059 0.067 0.000 0.973 53 L HN 0.497 nan 8.230 nan 0.000 0.451 54 K N -1.400 119.030 120.400 0.051 0.000 2.354 54 K HA 0.106 4.426 4.320 0.000 0.000 0.194 54 K C 0.825 177.447 176.600 0.036 0.000 1.045 54 K CA -0.046 56.264 56.287 0.039 0.000 1.026 54 K CB 0.837 33.359 32.500 0.036 0.000 0.866 54 K HN 0.005 nan 8.250 nan 0.000 0.530 59 A N 0.980 123.924 122.820 0.206 0.000 2.498 59 A HA 0.790 5.110 4.320 0.000 0.000 0.298 59 A C -1.310 176.432 177.584 0.263 0.000 1.075 59 A CA -0.694 51.489 52.037 0.244 0.000 0.714 59 A CB 2.186 21.255 19.000 0.115 0.000 1.299 59 A HN 0.264 nan 8.150 nan 0.000 0.407 60 V N 1.386 121.399 119.914 0.165 0.000 2.407 60 V HA 0.627 4.747 4.120 0.000 0.000 0.291 60 V C 0.371 176.491 176.094 0.044 0.000 1.018 60 V CA -0.293 62.026 62.300 0.030 0.000 0.842 60 V CB 1.267 33.042 31.823 -0.079 0.000 0.996 60 V HN 1.290 nan 8.190 nan 0.000 0.426 61 A N 5.257 128.107 122.820 0.050 0.000 2.289 61 A HA 0.742 5.062 4.320 0.000 0.000 0.298 61 A C -0.378 177.255 177.584 0.082 0.000 1.208 61 A CA -0.378 51.709 52.037 0.084 0.000 0.845 61 A CB 0.806 19.887 19.000 0.134 0.000 1.125 61 A HN 0.680 nan 8.150 nan 0.000 0.517 62 V N 4.071 124.033 119.914 0.080 0.000 2.383 62 V HA 0.343 4.463 4.120 0.000 0.000 0.275 62 V C -0.527 175.628 176.094 0.102 0.000 1.036 62 V CA -0.275 62.079 62.300 0.091 0.000 0.889 62 V CB 0.757 32.640 31.823 0.099 0.000 0.985 62 V HN 0.695 nan 8.190 nan 0.000 0.459 63 L N 4.969 126.257 121.223 0.108 0.000 2.333 63 L HA 0.848 5.188 4.340 0.000 0.000 0.280 63 L C 0.635 177.546 176.870 0.067 0.000 1.004 63 L CA 0.491 55.382 54.840 0.086 0.000 0.820 63 L CB 1.588 43.708 42.059 0.102 0.000 1.247 63 L HN 0.749 nan 8.230 nan 0.000 0.416 64 G N 0.823 109.644 108.800 0.035 0.000 3.075 64 G HA2 0.328 4.288 3.960 0.000 0.000 0.253 64 G HA3 0.328 4.288 3.960 0.000 0.000 0.253 64 G C -0.006 174.895 174.900 0.001 0.000 1.353 64 G CA -0.363 44.740 45.100 0.005 0.000 1.051 64 G HN 0.545 nan 8.290 nan 0.000 0.553 65 D N 0.147 120.539 120.400 -0.012 0.000 2.190 65 D HA -0.110 4.530 4.640 0.000 0.000 0.200 65 D C 1.954 178.248 176.300 -0.010 0.000 0.992 65 D CA 1.589 55.583 54.000 -0.009 0.000 0.854 65 D CB 0.144 40.934 40.800 -0.016 0.000 0.936 65 D HN 0.495 nan 8.370 nan 0.000 0.462 66 D N -0.202 120.192 120.400 -0.011 0.000 2.363 66 D HA -0.010 4.631 4.640 0.000 0.000 0.226 66 D C 0.839 177.131 176.300 -0.014 0.000 1.020 66 D CA 0.311 54.304 54.000 -0.012 0.000 0.892 66 D CB -0.205 40.588 40.800 -0.011 0.000 0.900 66 D HN 0.146 nan 8.370 nan 0.000 0.531 67 A N 0.310 123.123 122.820 -0.012 0.000 2.630 67 A HA 0.110 4.430 4.320 0.000 0.000 0.290 67 A C 1.787 179.354 177.584 -0.028 0.000 1.267 67 A CA -0.228 51.793 52.037 -0.026 0.000 0.950 67 A CB -0.282 18.706 19.000 -0.019 0.000 1.144 67 A HN 0.169 nan 8.150 nan 0.000 0.527 68 Q N 0.565 120.357 119.800 -0.014 0.000 2.062 68 Q HA -0.284 4.056 4.340 0.000 0.000 0.209 68 Q C 0.836 176.841 176.000 0.008 0.000 0.996 68 Q CA 2.438 58.242 55.803 0.001 0.000 0.859 68 Q CB -0.099 28.634 28.738 -0.009 0.000 0.920 68 Q HN 0.633 nan 8.270 nan 0.000 0.415 69 D N 0.178 120.565 120.400 -0.021 0.000 2.144 69 D HA -0.130 4.511 4.640 0.000 0.000 0.200 69 D C 1.952 178.231 176.300 -0.034 0.000 0.978 69 D CA 0.710 54.702 54.000 -0.014 0.000 0.833 69 D CB -0.181 40.594 40.800 -0.041 0.000 0.961 69 D HN 0.256 nan 8.370 nan 0.000 0.470 70 L N 1.086 122.227 121.223 -0.136 0.000 2.093 70 L HA -0.006 4.334 4.340 0.000 0.000 0.208 70 L C 2.133 178.724 176.870 -0.465 0.000 1.085 70 L CA 1.481 56.110 54.840 -0.352 0.000 0.755 70 L CB -0.691 41.132 42.059 -0.393 0.000 0.904 70 L HN -0.059 nan 8.230 nan 0.000 0.435 71 A N -1.248 121.451 122.820 -0.202 0.000 1.902 71 A HA -0.296 4.024 4.320 0.000 0.000 0.217 71 A C 2.310 179.897 177.584 0.005 0.000 1.181 71 A CA 1.845 53.848 52.037 -0.057 0.000 0.623 71 A CB -1.230 17.791 19.000 0.034 0.000 0.818 71 A HN 0.637 nan 8.150 nan 0.000 0.443 72 Y N 0.653 120.913 120.300 -0.066 0.000 2.128 72 Y HA -0.203 4.347 4.550 0.001 0.000 0.284 72 Y C 2.340 178.234 175.900 -0.011 0.000 1.154 72 Y CA 2.016 60.101 58.100 -0.025 0.000 1.149 72 Y CB -0.369 38.071 38.460 -0.033 0.000 0.976 72 Y HN 0.069 nan 8.280 nan 0.000 0.505 73 V N -0.198 119.710 119.914 -0.010 0.000 2.287 73 V HA -0.317 3.803 4.120 0.000 0.000 0.248 73 V C 2.218 178.329 176.094 0.029 0.000 1.053 73 V CA 2.050 64.330 62.300 -0.034 0.000 1.027 73 V CB -0.967 30.833 31.823 -0.037 0.000 0.646 73 V HN 0.340 nan 8.190 nan 0.000 0.447 74 F N 1.444 121.364 119.950 -0.049 0.000 2.161 74 F HA -0.077 4.450 4.527 0.000 0.000 0.300 74 F C 2.372 178.120 175.800 -0.087 0.000 1.089 74 F CA 1.359 59.331 58.000 -0.047 0.000 1.282 74 F CB -1.558 37.430 39.000 -0.019 0.000 1.010 74 F HN 0.231 nan 8.300 nan 0.000 0.485 75 G N -1.598 107.238 108.800 0.061 0.000 2.494 75 G HA2 0.152 4.112 3.960 0.000 0.000 0.216 75 G HA3 0.152 4.112 3.960 0.000 0.000 0.216 75 G C 1.616 176.420 174.900 -0.160 0.000 1.140 75 G CA 0.712 45.783 45.100 -0.049 0.000 0.801 75 G HN 0.441 nan 8.290 nan 0.000 0.536 76 A N -0.680 121.940 122.820 -0.332 0.000 2.192 76 A HA 0.407 4.727 4.320 0.000 0.000 0.208 76 A C 1.419 178.893 177.584 -0.183 0.000 1.220 76 A CA -0.078 51.747 52.037 -0.353 0.000 0.900 76 A CB 0.557 19.091 19.000 -0.775 0.000 0.937 76 A HN 0.074 nan 8.150 nan 0.000 0.487 77 R N 0.164 120.590 120.500 -0.123 0.000 2.782 77 R HA 0.205 4.545 4.340 0.000 0.000 0.293 77 R C -2.289 174.029 176.300 0.030 0.000 1.333 77 R CA -1.454 54.635 56.100 -0.018 0.000 1.479 77 R CB 0.390 30.704 30.300 0.022 0.000 1.306 77 R HN 0.313 nan 8.270 nan 0.000 0.654 78 P HA -0.169 nan 4.420 nan 0.000 0.216 78 P C 1.198 178.523 177.300 0.041 0.000 1.153 78 P CA 1.139 64.264 63.100 0.042 0.000 0.858 78 P CB 0.263 31.971 31.700 0.012 0.000 0.789 79 L N -1.284 119.957 121.223 0.029 0.000 2.456 79 L HA -0.016 4.324 4.340 0.000 0.000 0.224 79 L C 2.477 179.370 176.870 0.038 0.000 1.148 79 L CA 0.912 55.769 54.840 0.028 0.000 0.825 79 L CB -0.882 41.190 42.059 0.021 0.000 0.937 79 L HN -0.041 nan 8.230 nan 0.000 0.450 80 A N -0.659 122.193 122.820 0.052 0.000 2.178 80 A HA 0.069 4.389 4.320 0.000 0.000 0.211 80 A C 2.181 179.810 177.584 0.075 0.000 1.157 80 A CA 0.360 52.432 52.037 0.058 0.000 0.780 80 A CB -0.136 18.900 19.000 0.061 0.000 0.828 80 A HN 0.159 nan 8.150 nan 0.000 0.476 81 V N -0.691 119.280 119.914 0.095 0.000 2.255 81 V HA 0.161 4.282 4.120 0.000 0.000 0.243 81 V C 2.174 178.313 176.094 0.075 0.000 1.038 81 V CA 1.893 64.266 62.300 0.122 0.000 1.008 81 V CB -1.141 30.770 31.823 0.147 0.000 0.645 81 V HN 1.021 nan 8.190 nan 0.000 0.449 82 G N -0.618 108.210 108.800 0.046 0.000 2.179 82 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 82 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 82 G C -0.064 174.846 174.900 0.017 0.000 0.990 82 G CA 0.156 45.274 45.100 0.030 0.000 0.646 82 G HN 0.954 nan 8.290 nan 0.000 0.517 83 V N 0.198 120.115 119.914 0.005 0.000 3.012 83 V HA 0.626 4.746 4.120 0.000 0.000 0.307 83 V C -0.173 175.892 176.094 -0.048 0.000 1.166 83 V CA -0.610 61.680 62.300 -0.015 0.000 0.974 83 V CB 1.819 33.635 31.823 -0.012 0.000 1.040 83 V HN 0.401 nan 8.190 nan 0.000 0.428 84 N N 3.563 122.237 118.700 -0.044 0.000 2.492 84 N HA 0.312 5.053 4.740 0.000 0.000 0.262 84 N C -1.051 174.393 175.510 -0.109 0.000 1.202 84 N CA -0.096 52.919 53.050 -0.059 0.000 0.926 84 N CB 0.621 39.090 38.487 -0.030 0.000 1.078 84 N HN 0.520 nan 8.380 nan 0.000 0.454 85 I N 3.931 124.410 120.570 -0.152 0.000 2.404 85 I HA 0.385 4.556 4.170 0.000 0.000 0.293 85 I C -0.150 175.882 176.117 -0.141 0.000 0.992 85 I CA -0.326 60.832 61.300 -0.237 0.000 1.149 85 I CB 1.680 39.430 38.000 -0.418 0.000 1.315 85 I HN 0.386 nan 8.210 nan 0.000 0.446 86 I N 5.443 125.940 120.570 -0.122 0.000 2.418 86 I HA 0.416 4.587 4.170 0.000 0.000 0.287 86 I C 0.014 176.079 176.117 -0.086 0.000 1.008 86 I CA -0.736 60.519 61.300 -0.076 0.000 1.104 86 I CB 1.408 39.381 38.000 -0.044 0.000 1.264 86 I HN 0.517 nan 8.210 nan 0.000 0.438 87 R N 6.801 127.267 120.500 -0.056 0.000 2.267 87 R HA 0.504 4.844 4.340 0.000 0.000 0.319 87 R C -0.907 175.364 176.300 -0.049 0.000 1.067 87 R CA -0.401 55.676 56.100 -0.037 0.000 0.936 87 R CB 0.905 31.207 30.300 0.003 0.000 1.006 87 R HN 0.536 nan 8.270 nan 0.000 0.452 88 V N 3.276 123.148 119.914 -0.069 0.000 2.547 88 V HA 0.766 4.886 4.120 0.000 0.000 0.299 88 V C -0.023 176.030 176.094 -0.068 0.000 1.040 88 V CA -0.661 61.582 62.300 -0.094 0.000 0.913 88 V CB 1.492 33.215 31.823 -0.166 0.000 0.992 88 V HN 0.605 nan 8.190 nan 0.000 0.449 89 V N -0.430 119.444 119.914 -0.066 0.000 3.156 89 V HA 0.742 4.862 4.120 0.000 0.000 0.311 89 V C -0.026 176.032 176.094 -0.060 0.000 1.208 89 V CA -0.442 61.831 62.300 -0.045 0.000 1.063 89 V CB 1.592 33.406 31.823 -0.015 0.000 1.098 89 V HN 0.922 nan 8.190 nan 0.000 0.452 90 D N -0.930 119.444 120.400 -0.044 0.000 2.981 90 D HA -0.132 4.508 4.640 0.000 0.000 0.223 90 D C -0.026 176.234 176.300 -0.067 0.000 1.151 90 D CA 1.005 54.978 54.000 -0.045 0.000 0.827 90 D CB -1.313 39.462 40.800 -0.040 0.000 1.101 90 D HN 0.626 nan 8.370 nan 0.000 0.426 91 V N 0.960 120.822 119.914 -0.086 0.000 2.530 91 V HA 0.217 4.337 4.120 0.000 0.000 0.282 91 V C -1.663 174.376 176.094 -0.091 0.000 1.048 91 V CA -1.078 61.154 62.300 -0.114 0.000 0.997 91 V CB 1.021 32.749 31.823 -0.159 0.000 0.987 91 V HN -0.081 nan 8.190 nan 0.000 0.477 92 P HA 0.212 nan 4.420 nan 0.000 0.263 92 P C 0.901 178.165 177.300 -0.059 0.000 1.195 92 P CA 1.197 64.264 63.100 -0.054 0.000 0.762 92 P CB 0.455 32.129 31.700 -0.044 0.000 0.799 93 G N 1.867 110.648 108.800 -0.030 0.000 2.175 93 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 93 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 93 G C 0.266 175.176 174.900 0.017 0.000 0.982 93 G CA -0.109 44.988 45.100 -0.006 0.000 0.641 93 G HN 0.670 nan 8.290 nan 0.000 0.527 94 Q N 0.616 120.397 119.800 -0.031 0.000 2.300 94 Q HA 0.371 4.712 4.340 0.000 0.000 0.280 94 Q C 0.060 176.180 176.000 0.199 0.000 1.033 94 Q CA 0.533 56.351 55.803 0.025 0.000 0.903 94 Q CB 0.141 28.862 28.738 -0.029 0.000 1.195 94 Q HN 0.552 nan 8.270 nan 0.000 0.386 95 Q N 5.460 125.532 119.800 0.453 0.000 2.798 95 Q HA 0.334 4.674 4.340 0.000 0.000 0.250 95 Q C -2.378 173.680 176.000 0.097 0.000 1.006 95 Q CA -2.070 53.830 55.803 0.161 0.000 0.759 95 Q CB 1.448 30.199 28.738 0.021 0.000 1.201 95 Q HN 0.530 nan 8.270 nan 0.000 0.486 96 P HA -0.116 nan 4.420 nan 0.000 0.265 96 P C -0.272 177.040 177.300 0.021 0.000 1.187 96 P CA 0.362 63.499 63.100 0.062 0.000 0.766 96 P CB 0.728 32.458 31.700 0.049 0.000 0.820 97 S N 2.586 118.299 115.700 0.020 0.000 2.452 97 S HA 0.436 4.906 4.470 0.000 0.000 0.284 97 S C 1.383 175.993 174.600 0.017 0.000 1.171 97 S CA -0.133 58.070 58.200 0.006 0.000 1.064 97 S CB 0.182 63.386 63.200 0.006 0.000 0.967 97 S HN 0.425 nan 8.310 nan 0.000 0.484 98 A N 5.123 127.950 122.820 0.011 0.000 1.972 98 A HA -0.019 4.301 4.320 0.000 0.000 0.219 98 A C 1.915 179.511 177.584 0.021 0.000 1.169 98 A CA 1.486 53.532 52.037 0.015 0.000 0.635 98 A CB -0.735 18.271 19.000 0.010 0.000 0.810 98 A HN 0.903 nan 8.150 nan 0.000 0.446 99 L N -0.159 121.076 121.223 0.019 0.000 2.005 99 L HA -0.089 4.252 4.340 0.000 0.000 0.207 99 L C 2.384 179.277 176.870 0.038 0.000 1.072 99 L CA 2.005 56.860 54.840 0.026 0.000 0.744 99 L CB -0.665 41.405 42.059 0.018 0.000 0.895 99 L HN 0.135 nan 8.230 nan 0.000 0.433 100 V N 0.177 120.114 119.914 0.038 0.000 2.295 100 V HA -0.298 3.822 4.120 0.000 0.000 0.246 100 V C 2.320 178.446 176.094 0.055 0.000 1.049 100 V CA 1.982 64.313 62.300 0.052 0.000 1.024 100 V CB -0.878 30.978 31.823 0.055 0.000 0.648 100 V HN 0.463 nan 8.190 nan 0.000 0.447 101 D N 0.434 120.861 120.400 0.045 0.000 2.123 101 D HA -0.160 4.480 4.640 0.000 0.000 0.196 101 D C 2.199 178.522 176.300 0.038 0.000 0.992 101 D CA 1.735 55.760 54.000 0.041 0.000 0.833 101 D CB -0.375 40.445 40.800 0.033 0.000 0.954 101 D HN 0.460 nan 8.370 nan 0.000 0.455 102 A N 1.177 124.020 122.820 0.038 0.000 1.873 102 A HA -0.170 4.150 4.320 0.000 0.000 0.215 102 A C 2.039 179.650 177.584 0.045 0.000 1.186 102 A CA 1.222 53.281 52.037 0.037 0.000 0.616 102 A CB -0.336 18.687 19.000 0.038 0.000 0.823 102 A HN 0.077 nan 8.150 nan 0.000 0.442 103 E N 0.079 120.315 120.200 0.059 0.000 2.110 103 E HA -0.132 4.218 4.350 0.000 0.000 0.193 103 E C 1.407 178.025 176.600 0.031 0.000 0.988 103 E CA 0.980 57.420 56.400 0.066 0.000 0.804 103 E CB -0.290 29.466 29.700 0.093 0.000 0.745 103 E HN 0.672 nan 8.360 nan 0.000 0.458 104 L N 0.285 121.536 121.223 0.047 0.000 2.685 104 L HA 0.204 4.544 4.340 0.000 0.000 0.233 104 L C 2.050 178.938 176.870 0.031 0.000 1.173 104 L CA -0.074 54.795 54.840 0.049 0.000 0.961 104 L CB -0.120 41.984 42.059 0.075 0.000 1.217 104 L HN 0.056 nan 8.230 nan 0.000 0.478 105 G N 0.691 109.504 108.800 0.021 0.000 2.475 105 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 105 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 105 G C 1.614 176.518 174.900 0.006 0.000 1.125 105 G CA 0.926 46.034 45.100 0.013 0.000 0.755 105 G HN 0.504 nan 8.290 nan 0.000 0.565 106 A N -0.737 122.084 122.820 0.001 0.000 2.206 106 A HA 0.455 4.775 4.320 0.000 0.000 0.211 106 A C 0.594 178.186 177.584 0.014 0.000 1.158 106 A CA 0.211 52.247 52.037 -0.002 0.000 0.761 106 A CB -0.027 18.966 19.000 -0.012 0.000 0.801 106 A HN 0.237 nan 8.150 nan 0.000 0.473 107 L N -0.156 121.084 121.223 0.027 0.000 2.292 107 L HA 0.274 4.615 4.340 0.000 0.000 0.284 107 L C 0.430 177.356 176.870 0.094 0.000 1.065 107 L CA -0.379 54.491 54.840 0.050 0.000 0.806 107 L CB 0.551 42.630 42.059 0.033 0.000 1.175 107 L HN 0.410 nan 8.230 nan 0.000 0.431 108 H N 3.045 122.110 119.070 -0.008 0.000 2.848 108 H HA 0.108 4.664 4.556 0.000 0.000 0.317 108 H C -0.327 174.997 175.328 -0.007 0.000 1.046 108 H CA -0.519 55.526 56.048 -0.005 0.000 1.470 108 H CB 0.633 30.394 29.762 -0.002 0.000 1.483 108 H HN 0.593 nan 8.280 nan 0.000 0.548 109 E N 4.184 124.570 120.200 0.310 0.000 2.366 109 E HA 0.094 4.444 4.350 0.000 0.000 0.266 109 E C -0.689 175.957 176.600 0.076 0.000 1.015 109 E CA -0.236 56.251 56.400 0.144 0.000 0.906 109 E CB 1.396 31.162 29.700 0.109 0.000 0.979 109 E HN 0.239 nan 8.360 nan 0.000 0.443 110 V N 2.786 122.684 119.914 -0.027 0.000 2.555 110 V HA 0.167 4.288 4.120 0.000 0.000 0.302 110 V C 0.335 176.386 176.094 -0.071 0.000 1.038 110 V CA -0.542 61.710 62.300 -0.081 0.000 0.887 110 V CB 1.902 33.660 31.823 -0.108 0.000 0.991 110 V HN 0.695 nan 8.190 nan 0.000 0.434 114 R N 1.521 121.995 120.500 -0.043 0.000 2.075 114 R HA -0.041 4.299 4.340 0.000 0.000 0.232 114 R C 1.908 178.206 176.300 -0.003 0.000 1.126 114 R CA 2.373 58.469 56.100 -0.006 0.000 0.963 114 R CB -0.589 29.716 30.300 0.008 0.000 0.858 114 R HN 0.346 nan 8.270 nan 0.000 0.435 115 V N 1.026 120.874 119.914 -0.110 0.000 2.287 115 V HA -0.255 3.866 4.120 0.000 0.000 0.248 115 V C 2.348 178.381 176.094 -0.102 0.000 1.053 115 V CA 2.056 64.191 62.300 -0.274 0.000 1.027 115 V CB -0.478 31.002 31.823 -0.571 0.000 0.646 115 V HN 0.334 nan 8.190 nan 0.000 0.447 116 L N -0.165 121.010 121.223 -0.079 0.000 2.083 116 L HA -0.201 4.139 4.340 0.000 0.000 0.209 116 L C 2.293 179.186 176.870 0.038 0.000 1.083 116 L CA 1.928 56.772 54.840 0.007 0.000 0.752 116 L CB -0.835 41.214 42.059 -0.016 0.000 0.899 116 L HN 0.451 nan 8.230 nan 0.000 0.433 117 N N -0.196 118.519 118.700 0.025 0.000 2.043 117 N HA -0.217 4.524 4.740 0.000 0.000 0.193 117 N C 1.378 176.926 175.510 0.063 0.000 1.037 117 N CA 1.459 54.531 53.050 0.037 0.000 0.851 117 N CB -0.082 38.422 38.487 0.029 0.000 1.027 117 N HN 0.323 nan 8.380 nan 0.000 0.422 118 D N 1.051 121.512 120.400 0.101 0.000 2.104 118 D HA -0.126 4.514 4.640 0.000 0.000 0.194 118 D C 1.994 178.371 176.300 0.127 0.000 0.994 118 D CA 0.918 55.000 54.000 0.136 0.000 0.830 118 D CB -0.296 40.659 40.800 0.258 0.000 0.959 118 D HN 0.331 nan 8.370 nan 0.000 0.452 119 I N 1.044 121.704 120.570 0.149 0.000 2.315 119 I HA -0.220 3.950 4.170 0.000 0.000 0.248 119 I C 2.490 178.649 176.117 0.070 0.000 1.117 119 I CA 0.920 62.292 61.300 0.121 0.000 1.404 119 I CB -0.166 37.916 38.000 0.136 0.000 1.071 119 I HN -0.082 nan 8.210 nan 0.000 0.419 120 A N 0.498 123.355 122.820 0.061 0.000 1.898 120 A HA -0.205 4.115 4.320 0.000 0.000 0.216 120 A C 1.950 179.554 177.584 0.032 0.000 1.181 120 A CA 1.850 53.911 52.037 0.040 0.000 0.620 120 A CB -0.515 18.506 19.000 0.034 0.000 0.819 120 A HN 0.310 nan 8.150 nan 0.000 0.442 121 D N -0.570 119.852 120.400 0.037 0.000 2.144 121 D HA -0.135 4.505 4.640 0.000 0.000 0.199 121 D C 1.879 178.193 176.300 0.024 0.000 0.984 121 D CA 1.629 55.645 54.000 0.028 0.000 0.834 121 D CB -0.263 40.555 40.800 0.029 0.000 0.955 121 D HN 0.552 nan 8.370 nan 0.000 0.465 122 E N 0.560 120.779 120.200 0.031 0.000 2.204 122 E HA -0.175 4.175 4.350 0.000 0.000 0.194 122 E C 1.828 178.437 176.600 0.015 0.000 0.989 122 E CA 0.858 57.271 56.400 0.022 0.000 0.824 122 E CB -0.074 29.643 29.700 0.027 0.000 0.756 122 E HN 0.017 nan 8.360 nan 0.000 0.477 123 Q N 0.121 119.932 119.800 0.017 0.000 2.172 123 Q HA 0.009 4.350 4.340 0.000 0.000 0.200 123 Q C 1.970 177.975 176.000 0.007 0.000 0.964 123 Q CA 1.277 57.086 55.803 0.010 0.000 0.855 123 Q CB -0.276 28.468 28.738 0.011 0.000 0.918 123 Q HN 0.454 nan 8.270 nan 0.000 0.444 124 L N -0.849 120.380 121.223 0.009 0.000 2.083 124 L HA -0.146 4.194 4.340 0.000 0.000 0.209 124 L C 2.228 179.100 176.870 0.005 0.000 1.083 124 L CA 0.861 55.705 54.840 0.007 0.000 0.752 124 L CB -0.544 41.520 42.059 0.008 0.000 0.899 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 V N 0.023 119.940 119.914 0.005 0.000 2.295 125 V HA -0.287 3.833 4.120 0.000 0.000 0.246 125 V C 2.503 178.598 176.094 0.001 0.000 1.049 125 V CA 1.755 64.057 62.300 0.003 0.000 1.024 125 V CB -0.517 31.307 31.823 0.003 0.000 0.648 125 V HN 0.422 nan 8.190 nan 0.000 0.447 126 K N 0.225 120.625 120.400 0.001 0.000 2.097 126 K HA -0.101 4.219 4.320 0.000 0.000 0.206 126 K C 2.220 178.819 176.600 -0.001 0.000 1.049 126 K CA 1.472 57.758 56.287 -0.001 0.000 0.933 126 K CB -0.369 32.130 32.500 -0.002 0.000 0.717 126 K HN 0.478 nan 8.250 nan 0.000 0.442 127 A N 1.444 124.264 122.820 -0.000 0.000 2.066 127 A HA -0.086 4.234 4.320 0.000 0.000 0.218 127 A C 1.179 178.763 177.584 -0.001 0.000 1.157 127 A CA 0.699 52.736 52.037 -0.001 0.000 0.670 127 A CB -0.313 18.688 19.000 0.000 0.000 0.804 127 A HN 0.219 nan 8.150 nan 0.000 0.453 128 N N 0.000 118.700 118.700 -0.000 0.000 1.763 128 N HA 0.000 4.740 4.740 0.000 0.000 0.220 128 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 128 N CB 0.000 38.487 38.487 0.000 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667