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 3ccj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -2.137 113.562 115.700 -0.002 0.000 2.613 2 S HA 0.369 4.839 4.470 -0.000 0.000 0.235 2 S C 0.776 175.375 174.600 -0.001 0.000 1.073 2 S CA 0.906 59.105 58.200 -0.002 0.000 0.899 2 S CB -0.153 63.046 63.200 -0.002 0.000 0.818 2 S HN 0.680 nan 8.310 nan 0.000 0.484 3 S N 1.062 116.762 115.700 -0.000 0.000 2.971 3 S HA 0.701 5.171 4.470 -0.000 0.000 0.320 3 S C -0.594 174.009 174.600 0.004 0.000 1.111 3 S CA -0.620 57.581 58.200 0.001 0.000 0.870 3 S CB 0.945 64.145 63.200 0.000 0.000 1.331 3 S HN 0.172 nan 8.310 nan 0.000 0.635 4 N N -0.412 118.292 118.700 0.007 0.000 2.550 4 N HA 0.304 5.044 4.740 -0.000 0.000 0.277 4 N C -0.311 175.214 175.510 0.025 0.000 1.595 4 N CA 0.139 53.197 53.050 0.014 0.000 0.888 4 N CB 0.695 39.189 38.487 0.012 0.000 1.424 4 N HN 0.892 nan 8.380 nan 0.000 0.501 5 G N 0.224 109.035 108.800 0.019 0.000 2.502 5 G HA2 0.356 4.316 3.960 -0.000 0.000 0.305 5 G HA3 0.356 4.316 3.960 -0.000 0.000 0.305 5 G C -1.447 173.468 174.900 0.026 0.000 1.190 5 G CA -1.133 43.980 45.100 0.022 0.000 0.933 5 G HN -0.016 nan 8.290 nan 0.000 0.503 6 P HA -0.073 nan 4.420 nan 0.000 0.217 6 P C 1.555 178.750 177.300 -0.176 0.000 1.148 6 P CA 0.926 63.967 63.100 -0.098 0.000 0.828 6 P CB 0.123 31.721 31.700 -0.170 0.000 0.783 7 L N -1.315 119.846 121.223 -0.103 0.000 2.612 7 L HA 0.095 4.435 4.340 -0.000 0.000 0.230 7 L C 1.134 177.973 176.870 -0.052 0.000 1.140 7 L CA -0.074 54.714 54.840 -0.087 0.000 0.896 7 L CB -0.733 41.285 42.059 -0.068 0.000 1.065 7 L HN 0.001 nan 8.230 nan 0.000 0.447 8 E N 2.325 122.505 120.200 -0.035 0.000 2.383 8 E HA 0.015 4.365 4.350 -0.000 0.000 0.257 8 E C 0.878 177.466 176.600 -0.021 0.000 1.079 8 E CA 0.835 57.224 56.400 -0.018 0.000 0.934 8 E CB 0.459 30.157 29.700 -0.004 0.000 0.978 8 E HN 0.416 nan 8.360 nan 0.000 0.462 9 G N 3.939 112.727 108.800 -0.019 0.000 2.225 9 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.264 9 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.264 9 G C 0.416 175.302 174.900 -0.023 0.000 1.060 9 G CA 0.660 45.750 45.100 -0.017 0.000 0.833 9 G HN 0.709 nan 8.290 nan 0.000 0.498 10 T N -3.224 111.312 114.554 -0.030 0.000 3.448 10 T HA 0.492 4.842 4.350 -0.000 0.000 0.271 10 T C 1.269 175.952 174.700 -0.029 0.000 1.002 10 T CA 0.412 62.491 62.100 -0.035 0.000 0.995 10 T CB 0.677 69.509 68.868 -0.060 0.000 1.153 10 T HN 0.443 nan 8.240 nan 0.000 0.510 11 R N 1.086 121.574 120.500 -0.020 0.000 2.060 11 R HA 0.111 4.451 4.340 -0.000 0.000 0.225 11 R C 2.501 178.794 176.300 -0.012 0.000 1.155 11 R CA 1.728 57.819 56.100 -0.016 0.000 0.930 11 R CB -1.008 29.285 30.300 -0.012 0.000 0.829 11 R HN 0.489 nan 8.270 nan 0.000 0.433 12 G N 1.126 109.921 108.800 -0.008 0.000 2.422 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 12 G C 1.466 176.364 174.900 -0.002 0.000 1.146 12 G CA 0.915 46.013 45.100 -0.004 0.000 0.769 12 G HN 0.369 nan 8.290 nan 0.000 0.547 13 K N -0.083 120.315 120.400 -0.004 0.000 2.032 13 K HA 0.061 4.381 4.320 -0.000 0.000 0.209 13 K C 1.639 178.238 176.600 -0.001 0.000 1.048 13 K CA 0.922 57.211 56.287 0.002 0.000 0.927 13 K CB -0.253 32.246 32.500 -0.001 0.000 0.712 13 K HN 0.303 nan 8.250 nan 0.000 0.441 14 L N 0.991 122.205 121.223 -0.015 0.000 2.848 14 L HA 0.226 4.566 4.340 -0.000 0.000 0.240 14 L C 0.047 176.909 176.870 -0.013 0.000 1.232 14 L CA -0.344 54.484 54.840 -0.021 0.000 1.031 14 L CB 0.286 42.319 42.059 -0.043 0.000 1.338 14 L HN 0.098 nan 8.230 nan 0.000 0.509 15 K N 0.647 121.043 120.400 -0.006 0.000 2.295 15 K HA 0.370 4.690 4.320 -0.000 0.000 0.239 15 K C -0.854 175.747 176.600 0.001 0.000 0.991 15 K CA -0.647 55.637 56.287 -0.004 0.000 0.845 15 K CB 2.120 34.617 32.500 -0.005 0.000 1.197 15 K HN -0.035 nan 8.250 nan 0.000 0.441 16 N N 1.309 120.010 118.700 0.001 0.000 2.314 16 N HA 0.221 4.961 4.740 -0.000 0.000 0.294 16 N C -1.519 173.993 175.510 0.002 0.000 1.029 16 N CA -0.729 52.323 53.050 0.003 0.000 0.845 16 N CB 1.146 39.635 38.487 0.003 0.000 1.321 16 N HN 0.310 nan 8.380 nan 0.000 0.481 17 K N 3.298 123.700 120.400 0.003 0.000 2.451 17 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 17 K C -1.680 174.921 176.600 0.002 0.000 1.020 17 K CA -1.037 55.251 56.287 0.003 0.000 1.008 17 K CB 0.564 33.066 32.500 0.003 0.000 0.917 17 K HN 0.382 nan 8.250 nan 0.000 0.478 18 P HA -0.329 nan 4.420 nan 0.000 0.226 18 P C 0.479 177.780 177.300 0.001 0.000 1.154 18 P CA 1.692 64.793 63.100 0.001 0.000 0.918 18 P CB 0.177 31.878 31.700 0.001 0.000 0.790 19 R N -1.169 119.332 120.500 0.001 0.000 2.189 19 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 19 R C 0.993 177.294 176.300 0.002 0.000 1.074 19 R CA 1.485 57.586 56.100 0.002 0.000 0.991 19 R CB -0.523 29.779 30.300 0.002 0.000 0.883 19 R HN 0.359 nan 8.270 nan 0.000 0.457 20 D N -0.217 120.185 120.400 0.002 0.000 2.349 20 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 20 D C 0.325 176.625 176.300 0.001 0.000 1.063 20 D CA -0.065 53.936 54.000 0.002 0.000 0.847 20 D CB 0.248 41.050 40.800 0.003 0.000 0.933 20 D HN -0.114 nan 8.370 nan 0.000 0.513 21 R N 1.655 122.155 120.500 0.001 0.000 2.404 21 R HA 0.395 4.735 4.340 -0.000 0.000 0.315 21 R C 0.140 176.440 176.300 -0.000 0.000 1.032 21 R CA 0.696 56.796 56.100 0.000 0.000 0.992 21 R CB -0.362 29.938 30.300 0.000 0.000 0.959 21 R HN 0.250 nan 8.270 nan 0.000 0.428 22 G N 2.098 110.897 108.800 -0.001 0.000 2.353 22 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.424 22 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.424 22 G C -1.153 173.745 174.900 -0.002 0.000 1.320 22 G CA -0.810 44.290 45.100 -0.001 0.000 0.995 22 G HN 0.461 nan 8.290 nan 0.000 0.580 23 T N 1.739 116.292 114.554 -0.002 0.000 2.902 23 T HA 0.458 4.808 4.350 -0.000 0.000 0.301 23 T C 0.939 175.635 174.700 -0.006 0.000 1.012 23 T CA 0.814 62.912 62.100 -0.004 0.000 1.151 23 T CB 0.620 69.487 68.868 -0.002 0.000 0.946 23 T HN 0.760 nan 8.240 nan 0.000 0.542 24 S N 4.143 119.837 115.700 -0.011 0.000 2.617 24 S HA 0.370 4.840 4.470 -0.000 0.000 0.269 24 S C -1.998 172.595 174.600 -0.012 0.000 1.292 24 S CA -1.140 57.052 58.200 -0.015 0.000 1.010 24 S CB 0.328 63.511 63.200 -0.029 0.000 0.944 24 S HN 0.508 nan 8.310 nan 0.000 0.536 25 P HA 0.243 nan 4.420 nan 0.000 0.271 25 P C -2.079 175.219 177.300 -0.004 0.000 1.216 25 P CA -1.067 62.030 63.100 -0.005 0.000 0.771 25 P CB 0.083 31.781 31.700 -0.003 0.000 0.864 26 P HA -0.105 nan 4.420 nan 0.000 0.229 26 P C 1.467 178.772 177.300 0.008 0.000 1.160 26 P CA 0.592 63.695 63.100 0.004 0.000 0.777 26 P CB 0.225 31.928 31.700 0.005 0.000 0.814 27 Q N 1.581 121.384 119.800 0.004 0.000 1.985 27 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 27 Q C 2.240 178.245 176.000 0.007 0.000 0.996 27 Q CA 2.134 57.937 55.803 0.001 0.000 0.851 27 Q CB -0.610 28.126 28.738 -0.005 0.000 0.921 27 Q HN 0.238 nan 8.270 nan 0.000 0.418 28 R N -0.782 119.726 120.500 0.013 0.000 2.235 28 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 28 R C 1.733 178.072 176.300 0.064 0.000 1.059 28 R CA 0.997 57.119 56.100 0.036 0.000 0.997 28 R CB -0.319 30.004 30.300 0.038 0.000 0.884 28 R HN 0.208 nan 8.270 nan 0.000 0.462 29 A N 0.947 123.790 122.820 0.039 0.000 2.169 29 A HA 0.138 4.458 4.320 -0.000 0.000 0.212 29 A C 1.643 179.276 177.584 0.082 0.000 1.153 29 A CA 0.437 52.501 52.037 0.045 0.000 0.756 29 A CB 0.381 19.388 19.000 0.012 0.000 0.813 29 A HN 0.186 nan 8.150 nan 0.000 0.471 30 V N -0.549 119.410 119.914 0.075 0.000 3.477 30 V HA 0.091 4.211 4.120 -0.000 0.000 0.297 30 V C 0.402 176.551 176.094 0.092 0.000 1.433 30 V CA -0.180 62.168 62.300 0.079 0.000 1.052 30 V CB -0.178 31.669 31.823 0.041 0.000 0.895 30 V HN 0.414 nan 8.190 nan 0.000 0.438 31 E N 2.296 122.545 120.200 0.082 0.000 2.653 31 E HA -0.076 4.274 4.350 -0.000 0.000 0.264 31 E C 0.183 176.813 176.600 0.049 0.000 0.949 31 E CA 0.666 57.050 56.400 -0.027 0.000 0.953 31 E CB 0.228 29.852 29.700 -0.128 0.000 0.925 31 E HN 0.306 nan 8.360 nan 0.000 0.475 32 E N 4.036 124.187 120.200 -0.082 0.000 2.070 32 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 32 E C -0.690 175.894 176.600 -0.027 0.000 0.926 32 E CA -0.370 56.087 56.400 0.096 0.000 0.760 32 E CB 0.232 29.973 29.700 0.068 0.000 1.133 32 E HN 0.311 nan 8.360 nan 0.000 0.420 33 F N 1.277 121.307 119.950 0.132 0.000 2.380 33 F HA 0.180 4.707 4.527 -0.000 0.000 0.325 33 F C 1.322 177.182 175.800 0.099 0.000 1.136 33 F CA -0.160 57.813 58.000 -0.044 0.000 1.171 33 F CB 0.759 39.505 39.000 -0.423 0.000 1.230 33 F HN 0.143 nan 8.300 nan 0.000 0.554 34 D N 0.405 120.930 120.400 0.209 0.000 2.268 34 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 34 D C -1.008 175.377 176.300 0.142 0.000 1.008 34 D CA -0.478 53.614 54.000 0.153 0.000 0.939 34 D CB 1.201 42.047 40.800 0.077 0.000 1.170 34 D HN 0.355 nan 8.370 nan 0.000 0.468 35 D N -0.378 120.092 120.400 0.117 0.000 2.424 35 D HA 0.356 4.996 4.640 -0.000 0.000 0.244 35 D C 1.486 177.815 176.300 0.048 0.000 1.134 35 D CA 0.502 54.553 54.000 0.086 0.000 0.881 35 D CB 0.879 41.721 40.800 0.070 0.000 1.191 35 D HN 0.678 nan 8.370 nan 0.000 0.445 36 G N 1.789 110.606 108.800 0.028 0.000 2.234 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 36 G C 0.279 175.179 174.900 -0.001 0.000 0.997 36 G CA -0.273 44.832 45.100 0.009 0.000 0.623 36 G HN 0.535 nan 8.290 nan 0.000 0.514 37 E N 1.408 121.615 120.200 0.012 0.000 2.414 37 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 37 E C 0.158 176.733 176.600 -0.041 0.000 1.000 37 E CA 0.077 56.482 56.400 0.009 0.000 0.914 37 E CB 0.467 30.212 29.700 0.075 0.000 0.948 37 E HN 0.096 nan 8.360 nan 0.000 0.444 38 K N 2.157 122.523 120.400 -0.056 0.000 2.276 38 K HA 0.239 4.559 4.320 -0.000 0.000 0.283 38 K C -0.139 176.358 176.600 -0.173 0.000 1.044 38 K CA -0.267 55.954 56.287 -0.110 0.000 0.944 38 K CB 1.110 33.547 32.500 -0.106 0.000 1.012 38 K HN 0.362 nan 8.250 nan 0.000 0.472 39 V N -0.311 119.465 119.914 -0.231 0.000 3.040 39 V HA 0.479 4.599 4.120 -0.000 0.000 0.312 39 V C -0.697 175.254 176.094 -0.237 0.000 1.115 39 V CA -1.058 61.070 62.300 -0.287 0.000 0.998 39 V CB 1.762 33.337 31.823 -0.412 0.000 1.042 39 V HN 0.791 nan 8.190 nan 0.000 0.433 40 H N 2.146 121.182 119.070 -0.057 0.000 2.467 40 H HA 0.647 5.203 4.556 0.000 0.000 0.326 40 H C -1.033 174.289 175.328 -0.009 0.000 1.094 40 H CA -0.670 55.364 56.048 -0.025 0.000 1.253 40 H CB 1.852 31.625 29.762 0.019 0.000 1.439 40 H HN 0.510 nan 8.280 nan 0.000 0.479 41 L N 4.188 125.473 121.223 0.102 0.000 2.261 41 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 41 L C -0.214 176.867 176.870 0.352 0.000 1.059 41 L CA 0.028 54.913 54.840 0.074 0.000 0.816 41 L CB 0.315 42.094 42.059 -0.468 0.000 1.191 41 L HN 0.487 nan 8.230 nan 0.000 0.431 42 K N 3.503 124.237 120.400 0.556 0.000 2.523 42 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 42 K C -1.307 175.498 176.600 0.342 0.000 0.932 42 K CA -0.372 56.169 56.287 0.423 0.000 0.812 42 K CB 1.427 34.059 32.500 0.220 0.000 1.326 42 K HN 0.366 nan 8.250 nan 0.000 0.433 43 I N 2.165 122.825 120.570 0.150 0.000 2.385 43 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 43 I C -0.308 175.911 176.117 0.171 0.000 0.988 43 I CA -0.685 60.663 61.300 0.080 0.000 1.265 43 I CB 1.469 39.356 38.000 -0.188 0.000 1.388 43 I HN 0.548 nan 8.210 nan 0.000 0.480 44 D N 8.207 128.763 120.400 0.260 0.000 2.347 44 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 44 D C -1.745 174.597 176.300 0.071 0.000 1.149 44 D CA -2.197 51.825 54.000 0.037 0.000 0.850 44 D CB 1.725 42.427 40.800 -0.163 0.000 1.061 44 D HN 0.157 nan 8.370 nan 0.000 0.487 45 P HA -0.155 nan 4.420 nan 0.000 0.216 45 P C 1.246 178.558 177.300 0.020 0.000 1.154 45 P CA 1.139 64.252 63.100 0.021 0.000 0.865 45 P CB 0.330 32.035 31.700 0.009 0.000 0.789 46 S N -0.957 114.750 115.700 0.011 0.000 2.370 46 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 46 S C 1.016 175.625 174.600 0.014 0.000 1.033 46 S CA 0.806 59.008 58.200 0.005 0.000 1.011 46 S CB -0.953 62.243 63.200 -0.007 0.000 0.852 46 S HN -0.041 nan 8.310 nan 0.000 0.457 47 V N 3.545 123.474 119.914 0.025 0.000 2.530 47 V HA 0.147 4.267 4.120 -0.000 0.000 0.282 47 V C -1.628 174.539 176.094 0.122 0.000 1.048 47 V CA -1.160 61.177 62.300 0.061 0.000 0.997 47 V CB 1.067 32.884 31.823 -0.010 0.000 0.987 47 V HN 0.192 nan 8.190 nan 0.000 0.477 48 P HA 0.099 nan 4.420 nan 0.000 0.216 48 P C 0.086 177.400 177.300 0.023 0.000 1.151 48 P CA 0.308 63.430 63.100 0.037 0.000 0.863 48 P CB 0.370 32.082 31.700 0.020 0.000 0.790 49 N N -0.972 117.765 118.700 0.062 0.000 2.458 49 N HA 0.443 5.183 4.740 -0.000 0.000 0.271 49 N C 1.004 176.564 175.510 0.085 0.000 1.210 49 N CA 0.555 53.629 53.050 0.041 0.000 0.978 49 N CB -0.127 38.385 38.487 0.041 0.000 1.206 49 N HN 0.121 nan 8.380 nan 0.000 0.536 50 G N -0.113 108.694 108.800 0.012 0.000 2.147 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 50 G C -0.215 174.545 174.900 -0.233 0.000 1.005 50 G CA 0.019 45.138 45.100 0.032 0.000 0.713 50 G HN 0.532 nan 8.290 nan 0.000 0.515 51 R N -0.692 119.538 120.500 -0.450 0.000 2.573 51 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 51 R C 0.672 176.776 176.300 -0.327 0.000 1.009 51 R CA -0.425 55.235 56.100 -0.734 0.000 1.059 51 R CB 0.626 30.511 30.300 -0.692 0.000 1.112 51 R HN 0.316 nan 8.270 nan 0.000 0.517 52 F N -1.930 117.975 119.950 -0.075 0.000 2.450 52 F HA 0.356 4.883 4.527 -0.000 0.000 0.361 52 F C 0.615 176.513 175.800 0.163 0.000 1.092 52 F CA -1.274 56.779 58.000 0.088 0.000 1.105 52 F CB 0.083 39.164 39.000 0.135 0.000 1.458 52 F HN 0.295 nan 8.300 nan 0.000 0.496 53 H N 1.899 121.324 119.070 0.592 0.000 2.767 53 H HA 0.184 4.740 4.556 -0.000 0.000 0.316 53 H C -1.915 173.567 175.328 0.255 0.000 1.059 53 H CA -1.608 54.624 56.048 0.307 0.000 1.461 53 H CB 1.473 31.370 29.762 0.224 0.000 1.475 53 H HN 0.222 nan 8.280 nan 0.000 0.531 54 P HA -0.279 nan 4.420 nan 0.000 0.222 54 P C 1.574 178.894 177.300 0.032 0.000 1.154 54 P CA 1.858 64.909 63.100 -0.081 0.000 0.874 54 P CB -0.006 31.543 31.700 -0.252 0.000 0.787 55 R N -1.162 119.341 120.500 0.004 0.000 2.127 55 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 55 R C 1.475 177.652 176.300 -0.206 0.000 1.134 55 R CA 1.404 57.419 56.100 -0.142 0.000 0.975 55 R CB -0.624 29.500 30.300 -0.293 0.000 0.865 55 R HN 0.151 nan 8.270 nan 0.000 0.447 56 F N 0.818 120.892 119.950 0.206 0.000 2.811 56 F HA 0.122 4.649 4.527 0.000 0.000 0.301 56 F C 0.368 176.163 175.800 -0.008 0.000 1.151 56 F CA -0.327 57.685 58.000 0.020 0.000 1.412 56 F CB -0.386 38.513 39.000 -0.168 0.000 1.113 56 F HN -0.141 nan 8.300 nan 0.000 0.579 57 D N 0.035 120.637 120.400 0.337 0.000 2.455 57 D HA 0.347 4.987 4.640 -0.000 0.000 0.241 57 D C 1.336 177.722 176.300 0.143 0.000 1.138 57 D CA 1.466 55.656 54.000 0.318 0.000 0.877 57 D CB 0.769 41.720 40.800 0.252 0.000 1.187 57 D HN 0.366 nan 8.370 nan 0.000 0.451 58 G N 2.016 110.881 108.800 0.108 0.000 2.176 58 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 58 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 58 G C 0.581 175.495 174.900 0.024 0.000 0.986 58 G CA -0.232 44.894 45.100 0.042 0.000 0.643 58 G HN 0.474 nan 8.290 nan 0.000 0.522 59 Q N 0.125 119.936 119.800 0.018 0.000 2.526 59 Q HA 0.570 4.910 4.340 -0.000 0.000 0.207 59 Q C -0.091 175.935 176.000 0.044 0.000 1.078 59 Q CA 0.886 56.689 55.803 -0.001 0.000 1.041 59 Q CB 0.586 29.276 28.738 -0.079 0.000 1.228 59 Q HN 0.272 nan 8.270 nan 0.000 0.603 60 T N 0.537 115.112 114.554 0.035 0.000 3.233 60 T HA 0.353 4.703 4.350 -0.000 0.000 0.324 60 T C -0.001 174.679 174.700 -0.033 0.000 0.992 60 T CA -0.380 61.771 62.100 0.084 0.000 1.414 60 T CB 0.611 69.583 68.868 0.174 0.000 0.935 60 T HN 0.644 nan 8.240 nan 0.000 0.544 61 G N 0.993 109.734 108.800 -0.099 0.000 2.508 61 G HA2 0.583 4.543 3.960 -0.000 0.000 0.278 61 G HA3 0.583 4.543 3.960 -0.000 0.000 0.278 61 G C -0.600 174.229 174.900 -0.118 0.000 1.389 61 G CA -0.396 44.629 45.100 -0.125 0.000 1.050 61 G HN 0.450 nan 8.290 nan 0.000 0.522 62 T N 0.291 114.779 114.554 -0.110 0.000 2.985 62 T HA 0.297 4.647 4.350 -0.000 0.000 0.315 62 T C -0.090 174.562 174.700 -0.080 0.000 1.001 62 T CA -0.331 61.717 62.100 -0.087 0.000 1.016 62 T CB 1.381 70.215 68.868 -0.058 0.000 0.993 62 T HN 0.388 nan 8.240 nan 0.000 0.454 63 V N 4.190 124.049 119.914 -0.092 0.000 2.459 63 V HA 0.024 4.144 4.120 -0.000 0.000 0.255 63 V C 0.910 177.014 176.094 0.016 0.000 1.015 63 V CA 0.426 62.697 62.300 -0.049 0.000 1.163 63 V CB -0.552 31.231 31.823 -0.066 0.000 1.109 63 V HN 0.758 nan 8.190 nan 0.000 0.473 64 E N 4.285 124.493 120.200 0.014 0.000 2.464 64 E HA 0.468 4.818 4.350 -0.000 0.000 0.260 64 E C 0.828 177.451 176.600 0.039 0.000 1.318 64 E CA 0.540 56.952 56.400 0.019 0.000 1.571 64 E CB 0.774 30.471 29.700 -0.004 0.000 1.525 64 E HN 0.966 nan 8.360 nan 0.000 0.449 65 G N 1.692 110.539 108.800 0.078 0.000 2.603 65 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 65 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 65 G C -0.795 174.159 174.900 0.090 0.000 1.286 65 G CA -0.543 44.601 45.100 0.073 0.000 0.871 65 G HN 0.275 nan 8.290 nan 0.000 0.568 66 K N -1.116 119.291 120.400 0.011 0.000 2.477 66 K HA 0.789 5.109 4.320 -0.000 0.000 0.255 66 K C -0.634 175.917 176.600 -0.080 0.000 0.952 66 K CA -0.995 55.242 56.287 -0.084 0.000 0.826 66 K CB 2.336 34.635 32.500 -0.335 0.000 1.331 66 K HN 0.665 nan 8.250 nan 0.000 0.437 67 Q N 1.534 121.283 119.800 -0.085 0.000 2.381 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.263 67 Q C 0.163 176.120 176.000 -0.071 0.000 1.030 67 Q CA 0.417 56.187 55.803 -0.056 0.000 0.772 67 Q CB 1.151 29.874 28.738 -0.026 0.000 1.232 67 Q HN 0.978 nan 8.270 nan 0.000 0.476 68 G N 3.894 112.654 108.800 -0.066 0.000 2.543 68 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.286 68 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.286 68 G C 0.323 175.163 174.900 -0.099 0.000 1.153 68 G CA 0.385 45.449 45.100 -0.061 0.000 0.968 68 G HN 0.675 nan 8.290 nan 0.000 0.544 69 D N 1.613 121.959 120.400 -0.090 0.000 2.392 69 D HA 0.501 5.141 4.640 -0.000 0.000 0.206 69 D C 1.521 177.713 176.300 -0.180 0.000 1.046 69 D CA 0.987 54.917 54.000 -0.117 0.000 0.865 69 D CB 0.257 41.032 40.800 -0.042 0.000 0.969 69 D HN 0.794 nan 8.370 nan 0.000 0.509 70 A N -0.007 122.741 122.820 -0.121 0.000 2.287 70 A HA 0.447 4.767 4.320 -0.000 0.000 0.273 70 A C -0.543 176.928 177.584 -0.188 0.000 1.091 70 A CA -0.181 51.819 52.037 -0.062 0.000 0.817 70 A CB 0.334 19.346 19.000 0.020 0.000 1.069 70 A HN 0.009 nan 8.150 nan 0.000 0.492 71 Y N -0.098 120.217 120.300 0.026 0.000 2.545 71 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 71 Y C 0.493 176.383 175.900 -0.017 0.000 1.220 71 Y CA -0.223 57.876 58.100 -0.002 0.000 1.290 71 Y CB 1.487 39.920 38.460 -0.045 0.000 1.355 71 Y HN 0.481 nan 8.280 nan 0.000 0.516 72 K N 1.426 121.922 120.400 0.161 0.000 2.535 72 K HA 0.516 4.836 4.320 -0.000 0.000 0.253 72 K C -1.771 174.844 176.600 0.024 0.000 0.953 72 K CA -0.569 55.751 56.287 0.055 0.000 0.863 72 K CB 1.958 34.473 32.500 0.026 0.000 1.111 72 K HN 0.268 nan 8.250 nan 0.000 0.431 73 V N 2.798 122.688 119.914 -0.040 0.000 2.370 73 V HA 0.149 4.269 4.120 -0.000 0.000 0.283 73 V C -0.536 175.480 176.094 -0.130 0.000 1.023 73 V CA -0.864 61.375 62.300 -0.102 0.000 0.857 73 V CB 1.530 33.256 31.823 -0.161 0.000 0.985 73 V HN 0.617 nan 8.190 nan 0.000 0.443 74 D N 5.238 125.574 120.400 -0.106 0.000 2.316 74 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 74 D C 0.033 176.262 176.300 -0.119 0.000 1.171 74 D CA 0.160 54.098 54.000 -0.104 0.000 0.856 74 D CB 1.257 42.017 40.800 -0.068 0.000 1.090 74 D HN 0.567 nan 8.370 nan 0.000 0.476 75 I N -1.647 118.834 120.570 -0.149 0.000 3.436 75 I HA 0.709 4.879 4.170 -0.000 0.000 0.300 75 I C -0.824 175.238 176.117 -0.092 0.000 1.131 75 I CA -1.129 60.091 61.300 -0.134 0.000 1.001 75 I CB 1.870 39.749 38.000 -0.201 0.000 1.305 75 I HN -0.054 nan 8.210 nan 0.000 0.494 76 V N 2.051 121.934 119.914 -0.053 0.000 2.443 76 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 76 V C -0.939 175.165 176.094 0.016 0.000 1.002 76 V CA -0.352 61.935 62.300 -0.021 0.000 0.840 76 V CB 0.757 32.571 31.823 -0.015 0.000 1.042 76 V HN 0.768 nan 8.190 nan 0.000 0.446 77 D N 3.578 124.006 120.400 0.047 0.000 2.363 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.263 77 D C 1.192 177.526 176.300 0.057 0.000 1.258 77 D CA 2.058 56.123 54.000 0.107 0.000 0.907 77 D CB 1.291 42.211 40.800 0.200 0.000 1.107 77 D HN 0.772 nan 8.370 nan 0.000 0.495 78 G N 4.142 112.968 108.800 0.043 0.000 2.620 78 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.315 78 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.315 78 G C 0.992 175.902 174.900 0.017 0.000 1.179 78 G CA 0.635 45.749 45.100 0.025 0.000 0.971 78 G HN 0.777 nan 8.290 nan 0.000 0.544 79 G N 0.233 109.041 108.800 0.013 0.000 2.762 79 G HA2 0.386 4.346 3.960 -0.000 0.000 0.209 79 G HA3 0.386 4.346 3.960 -0.000 0.000 0.209 79 G C 0.723 175.626 174.900 0.006 0.000 1.134 79 G CA 1.093 46.197 45.100 0.007 0.000 0.781 79 G HN 0.698 nan 8.290 nan 0.000 0.528 80 K N 1.735 122.142 120.400 0.011 0.000 2.297 80 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 80 K C -0.341 176.260 176.600 0.002 0.000 1.053 80 K CA -0.165 56.127 56.287 0.008 0.000 0.940 80 K CB 0.501 33.009 32.500 0.015 0.000 1.019 80 K HN 0.245 nan 8.250 nan 0.000 0.475 81 E N 3.804 123.997 120.200 -0.012 0.000 2.301 81 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 81 E C -0.742 175.831 176.600 -0.045 0.000 1.030 81 E CA -0.331 56.050 56.400 -0.031 0.000 0.852 81 E CB 1.395 31.076 29.700 -0.031 0.000 1.060 81 E HN 0.385 nan 8.360 nan 0.000 0.401 82 K N 0.701 121.050 120.400 -0.085 0.000 2.509 82 K HA 0.419 4.739 4.320 -0.000 0.000 0.266 82 K C -1.147 175.363 176.600 -0.150 0.000 0.987 82 K CA -0.848 55.368 56.287 -0.117 0.000 0.868 82 K CB 2.282 34.681 32.500 -0.168 0.000 1.421 82 K HN 0.302 nan 8.250 nan 0.000 0.444 83 T N 1.650 116.121 114.554 -0.138 0.000 3.053 83 T HA 0.385 4.735 4.350 -0.000 0.000 0.363 83 T C 0.044 174.660 174.700 -0.140 0.000 1.239 83 T CA -0.554 61.473 62.100 -0.122 0.000 1.071 83 T CB -0.313 68.515 68.868 -0.068 0.000 1.089 83 T HN 0.318 nan 8.240 nan 0.000 0.527 84 I N 3.656 124.100 120.570 -0.210 0.000 2.517 84 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 84 I C 0.271 176.354 176.117 -0.057 0.000 1.106 84 I CA -0.500 60.681 61.300 -0.199 0.000 1.402 84 I CB 0.471 38.249 38.000 -0.369 0.000 1.399 84 I HN 0.332 nan 8.210 nan 0.000 0.535 85 I N 7.981 128.558 120.570 0.012 0.000 2.379 85 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 85 I C 0.022 176.215 176.117 0.127 0.000 1.063 85 I CA 0.227 61.563 61.300 0.060 0.000 1.351 85 I CB 0.903 38.933 38.000 0.050 0.000 1.410 85 I HN 0.270 nan 8.210 nan 0.000 0.505 86 V N 6.896 126.905 119.914 0.158 0.000 2.932 86 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 86 V C -0.060 176.185 176.094 0.252 0.000 1.147 86 V CA -0.374 62.064 62.300 0.231 0.000 0.951 86 V CB 2.620 34.653 31.823 0.350 0.000 1.031 86 V HN 0.886 nan 8.190 nan 0.000 0.426 87 T N 3.164 117.880 114.554 0.270 0.000 2.927 87 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 87 T C 1.383 176.270 174.700 0.313 0.000 0.998 87 T CA 0.149 62.430 62.100 0.302 0.000 1.019 87 T CB 1.621 70.636 68.868 0.246 0.000 1.061 87 T HN 1.549 nan 8.240 nan 0.000 0.518 88 A N 1.490 124.521 122.820 0.351 0.000 1.903 88 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 88 A C 2.664 180.361 177.584 0.188 0.000 1.191 88 A CA 2.482 54.715 52.037 0.327 0.000 0.638 88 A CB -1.693 17.564 19.000 0.429 0.000 0.823 88 A HN 1.430 nan 8.150 nan 0.000 0.451 89 A N -1.367 121.499 122.820 0.076 0.000 2.042 89 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 89 A C 1.518 178.932 177.584 -0.284 0.000 1.167 89 A CA 1.558 53.508 52.037 -0.144 0.000 0.649 89 A CB -0.782 18.037 19.000 -0.303 0.000 0.809 89 A HN 0.734 nan 8.150 nan 0.000 0.457 90 H N -1.449 117.672 119.070 0.085 0.000 2.524 90 H HA 0.557 5.113 4.556 -0.000 0.000 0.297 90 H C -0.880 174.546 175.328 0.164 0.000 1.115 90 H CA -0.029 56.073 56.048 0.091 0.000 1.027 90 H CB -0.248 29.508 29.762 -0.010 0.000 1.591 90 H HN 0.289 nan 8.280 nan 0.000 0.543 91 L N 0.961 122.275 121.223 0.151 0.000 2.466 91 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 91 L C -0.473 176.478 176.870 0.135 0.000 0.973 91 L CA -0.954 53.909 54.840 0.039 0.000 0.826 91 L CB 2.573 44.443 42.059 -0.316 0.000 1.372 91 L HN -0.031 nan 8.230 nan 0.000 0.409 92 R N 1.618 122.195 120.500 0.129 0.000 2.604 92 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 92 R C -0.998 175.397 176.300 0.158 0.000 1.020 92 R CA -0.903 55.323 56.100 0.210 0.000 0.899 92 R CB 2.499 32.919 30.300 0.201 0.000 1.205 92 R HN 0.582 nan 8.270 nan 0.000 0.450 93 R N 1.512 122.144 120.500 0.220 0.000 2.489 93 R HA 0.029 4.369 4.340 -0.000 0.000 0.287 93 R C 0.404 176.661 176.300 -0.071 0.000 1.053 93 R CA 0.042 56.209 56.100 0.113 0.000 1.036 93 R CB 0.724 31.075 30.300 0.084 0.000 0.966 93 R HN 0.473 nan 8.270 nan 0.000 0.432 94 Q N 2.809 122.458 119.800 -0.252 0.000 2.364 94 Q HA -0.021 4.319 4.340 -0.000 0.000 0.267 94 Q C -0.618 175.345 176.000 -0.062 0.000 0.999 94 Q CA 0.256 55.859 55.803 -0.333 0.000 0.886 94 Q CB 0.612 29.118 28.738 -0.387 0.000 1.243 94 Q HN 0.543 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.225 120.200 0.042 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.428 56.400 0.047 0.000 0.976 95 E CB 0.000 29.711 29.700 0.019 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440