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 2bc5_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMWD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 D N -0.125 120.271 120.400 -0.007 0.000 2.411 2 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 2 D C 1.212 177.518 176.300 0.010 0.000 1.201 2 D CA -0.471 53.528 54.000 -0.001 0.000 0.996 2 D CB 0.358 41.160 40.800 0.003 0.000 1.101 2 D HN 0.571 nan 8.370 nan 0.000 0.504 3 L N 0.123 121.362 121.223 0.027 0.000 1.978 3 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 3 L C 2.055 178.968 176.870 0.072 0.000 1.075 3 L CA 1.997 56.876 54.840 0.065 0.000 0.767 3 L CB -0.904 41.215 42.059 0.100 0.000 0.890 3 L HN 0.452 nan 8.230 nan 0.000 0.434 4 E N -0.256 119.978 120.200 0.057 0.000 2.070 4 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 4 E C 1.940 178.566 176.600 0.043 0.000 1.004 4 E CA 1.670 58.101 56.400 0.051 0.000 0.805 4 E CB -0.454 29.265 29.700 0.032 0.000 0.744 4 E HN 0.615 nan 8.360 nan 0.000 0.451 5 D N 0.725 121.142 120.400 0.029 0.000 2.092 5 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 5 D C 1.673 177.988 176.300 0.025 0.000 0.994 5 D CA 0.834 54.846 54.000 0.021 0.000 0.828 5 D CB -0.472 40.334 40.800 0.010 0.000 0.963 5 D HN 0.147 nan 8.370 nan 0.000 0.450 6 N N 0.440 119.154 118.700 0.023 0.000 2.104 6 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 6 N C 1.900 177.443 175.510 0.056 0.000 1.024 6 N CA 0.832 53.894 53.050 0.021 0.000 0.853 6 N CB -0.287 38.194 38.487 -0.009 0.000 1.008 6 N HN 0.207 nan 8.380 nan 0.000 0.424 7 M N 1.252 120.905 119.600 0.088 0.000 2.108 7 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 7 M C 1.773 178.126 176.300 0.088 0.000 1.066 7 M CA 1.224 56.598 55.300 0.123 0.000 1.107 7 M CB -0.903 31.788 32.600 0.151 0.000 1.356 7 M HN 0.100 nan 8.290 nan 0.000 0.406 8 E N -0.318 119.919 120.200 0.061 0.000 2.110 8 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 8 E C 2.023 178.647 176.600 0.040 0.000 0.988 8 E CA 1.507 57.934 56.400 0.045 0.000 0.804 8 E CB -0.498 29.221 29.700 0.032 0.000 0.745 8 E HN 0.482 nan 8.360 nan 0.000 0.458 9 T N 1.909 116.485 114.554 0.036 0.000 2.746 9 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 9 T C 2.158 176.878 174.700 0.034 0.000 1.039 9 T CA 0.748 62.864 62.100 0.028 0.000 1.142 9 T CB -0.196 68.683 68.868 0.018 0.000 0.866 9 T HN 0.077 nan 8.240 nan 0.000 0.444 10 L N 1.275 122.527 121.223 0.049 0.000 1.994 10 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 10 L C 2.803 179.704 176.870 0.052 0.000 1.071 10 L CA 1.235 56.108 54.840 0.055 0.000 0.745 10 L CB -0.631 41.478 42.059 0.083 0.000 0.892 10 L HN 0.326 nan 8.230 nan 0.000 0.431 11 N N 0.065 118.802 118.700 0.061 0.000 2.069 11 N HA -0.219 4.520 4.740 -0.000 0.000 0.191 11 N C 1.412 176.945 175.510 0.038 0.000 1.031 11 N CA 1.886 54.969 53.050 0.055 0.000 0.852 11 N CB -0.024 38.500 38.487 0.062 0.000 1.018 11 N HN 0.280 nan 8.380 nan 0.000 0.423 12 D N 0.562 120.981 120.400 0.033 0.000 2.104 12 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 12 D C 1.474 177.787 176.300 0.021 0.000 0.994 12 D CA 1.179 55.194 54.000 0.024 0.000 0.830 12 D CB -0.667 40.146 40.800 0.021 0.000 0.959 12 D HN 0.368 nan 8.370 nan 0.000 0.452 13 N N -0.142 118.570 118.700 0.021 0.000 2.331 13 N HA -0.059 4.680 4.740 -0.000 0.000 0.180 13 N C 1.553 177.073 175.510 0.017 0.000 1.019 13 N CA 0.074 53.134 53.050 0.017 0.000 0.881 13 N CB -0.050 38.446 38.487 0.015 0.000 0.972 13 N HN 0.032 nan 8.380 nan 0.000 0.435 14 L N 1.301 122.536 121.223 0.021 0.000 2.046 14 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 14 L C 1.680 178.559 176.870 0.016 0.000 1.077 14 L CA 1.770 56.622 54.840 0.019 0.000 0.747 14 L CB -0.286 41.787 42.059 0.024 0.000 0.896 14 L HN 0.010 nan 8.230 nan 0.000 0.432 15 K N -1.273 119.137 120.400 0.018 0.000 2.148 15 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 15 K C 1.921 178.528 176.600 0.012 0.000 1.050 15 K CA 1.320 57.617 56.287 0.015 0.000 0.942 15 K CB -0.098 32.412 32.500 0.016 0.000 0.724 15 K HN 0.260 nan 8.250 nan 0.000 0.446 16 V N 1.700 121.621 119.914 0.012 0.000 2.343 16 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 16 V C 2.135 178.233 176.094 0.008 0.000 1.051 16 V CA 1.577 63.883 62.300 0.009 0.000 1.036 16 V CB -0.345 31.484 31.823 0.009 0.000 0.654 16 V HN 0.290 nan 8.190 nan 0.000 0.451 17 I N 0.032 120.607 120.570 0.008 0.000 2.226 17 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 17 I C 2.525 178.645 176.117 0.006 0.000 1.100 17 I CA 1.645 62.949 61.300 0.007 0.000 1.374 17 I CB -0.422 37.582 38.000 0.007 0.000 1.057 17 I HN 0.416 nan 8.210 nan 0.000 0.413 18 E N 1.017 121.221 120.200 0.007 0.000 2.153 18 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 18 E C 2.056 178.660 176.600 0.006 0.000 0.988 18 E CA 1.223 57.627 56.400 0.007 0.000 0.811 18 E CB -0.099 29.606 29.700 0.008 0.000 0.746 18 E HN 0.547 nan 8.360 nan 0.000 0.466 19 K N 1.130 121.533 120.400 0.006 0.000 2.361 19 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 19 K C 0.746 177.349 176.600 0.005 0.000 1.039 19 K CA 0.373 56.663 56.287 0.006 0.000 1.001 19 K CB 0.178 32.681 32.500 0.006 0.000 0.795 19 K HN -0.026 nan 8.250 nan 0.000 0.495 20 A N 2.464 125.287 122.820 0.005 0.000 2.624 20 A HA -0.104 4.215 4.320 -0.000 0.000 0.231 20 A C 0.038 177.624 177.584 0.003 0.000 1.034 20 A CA 0.832 52.871 52.037 0.004 0.000 0.754 20 A CB 0.059 19.062 19.000 0.004 0.000 0.953 20 A HN 0.600 nan 8.150 nan 0.000 0.509 21 D N 0.313 120.714 120.400 0.003 0.000 2.479 21 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 21 D C 0.375 176.676 176.300 0.002 0.000 1.110 21 D CA 0.650 54.651 54.000 0.002 0.000 0.841 21 D CB 0.007 40.809 40.800 0.002 0.000 1.040 21 D HN 0.851 nan 8.370 nan 0.000 0.505 22 N N -1.002 117.700 118.700 0.002 0.000 2.853 22 N HA 0.445 5.184 4.740 -0.000 0.000 0.258 22 N C 0.580 176.091 175.510 0.002 0.000 1.444 22 N CA -0.609 52.442 53.050 0.002 0.000 0.837 22 N CB 1.956 40.444 38.487 0.001 0.000 1.489 22 N HN -0.219 nan 8.380 nan 0.000 0.529 23 A N 0.622 123.443 122.820 0.001 0.000 1.877 23 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 23 A C 2.324 179.908 177.584 0.001 0.000 1.186 23 A CA 2.202 54.239 52.037 0.001 0.000 0.620 23 A CB -1.488 17.513 19.000 0.001 0.000 0.822 23 A HN 0.834 nan 8.150 nan 0.000 0.443 24 A N -0.453 122.368 122.820 0.001 0.000 1.927 24 A HA -0.303 4.016 4.320 -0.000 0.000 0.220 24 A C 2.123 179.708 177.584 0.001 0.000 1.185 24 A CA 2.000 54.038 52.037 0.001 0.000 0.639 24 A CB -0.727 18.274 19.000 0.001 0.000 0.820 24 A HN 0.703 nan 8.150 nan 0.000 0.451 25 Q N -0.683 119.118 119.800 0.002 0.000 2.084 25 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 25 Q C 2.151 178.152 176.000 0.003 0.000 0.978 25 Q CA 1.611 57.416 55.803 0.003 0.000 0.844 25 Q CB -0.422 28.317 28.738 0.003 0.000 0.898 25 Q HN 0.504 nan 8.270 nan 0.000 0.426 26 V N 1.538 121.454 119.914 0.003 0.000 2.295 26 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 26 V C 2.098 178.194 176.094 0.002 0.000 1.049 26 V CA 1.835 64.137 62.300 0.003 0.000 1.024 26 V CB -0.501 31.323 31.823 0.002 0.000 0.648 26 V HN 0.305 nan 8.190 nan 0.000 0.447 27 K N 0.003 120.404 120.400 0.002 0.000 2.032 27 K HA -0.263 4.056 4.320 -0.000 0.000 0.209 27 K C 1.979 178.579 176.600 0.001 0.000 1.048 27 K CA 2.051 58.338 56.287 0.001 0.000 0.927 27 K CB -0.377 32.123 32.500 0.000 0.000 0.712 27 K HN 0.543 nan 8.250 nan 0.000 0.441 28 D N 0.492 120.893 120.400 0.001 0.000 2.117 28 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 28 D C 1.793 178.095 176.300 0.002 0.000 0.987 28 D CA 1.361 55.362 54.000 0.001 0.000 0.829 28 D CB 0.060 40.861 40.800 0.002 0.000 0.961 28 D HN 0.197 nan 8.370 nan 0.000 0.460 29 A N 0.080 122.902 122.820 0.004 0.000 1.898 29 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 29 A C 2.399 179.986 177.584 0.006 0.000 1.181 29 A CA 0.992 53.032 52.037 0.005 0.000 0.620 29 A CB -0.852 18.152 19.000 0.006 0.000 0.819 29 A HN 0.368 nan 8.150 nan 0.000 0.442 30 L N -0.754 120.472 121.223 0.004 0.000 2.046 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 30 L C 2.807 179.679 176.870 0.003 0.000 1.077 30 L CA 1.819 56.661 54.840 0.004 0.000 0.747 30 L CB -0.843 41.217 42.059 0.002 0.000 0.896 30 L HN 0.353 nan 8.230 nan 0.000 0.432 31 T N -0.550 114.005 114.554 0.001 0.000 2.759 31 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 31 T C 1.896 176.595 174.700 -0.002 0.000 1.042 31 T CA 1.308 63.407 62.100 -0.001 0.000 1.140 31 T CB -0.082 68.785 68.868 -0.002 0.000 0.864 31 T HN 0.272 nan 8.240 nan 0.000 0.455 32 K N 0.491 120.891 120.400 0.000 0.000 2.148 32 K HA 0.103 4.423 4.320 -0.000 0.000 0.204 32 K C 2.308 178.909 176.600 0.002 0.000 1.050 32 K CA 1.060 57.347 56.287 0.000 0.000 0.942 32 K CB -0.153 32.349 32.500 0.003 0.000 0.724 32 K HN 0.356 nan 8.250 nan 0.000 0.446 33 M N -0.126 119.478 119.600 0.006 0.000 2.254 33 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 33 M C 2.313 178.618 176.300 0.008 0.000 1.066 33 M CA 1.235 56.542 55.300 0.013 0.000 1.123 33 M CB -0.154 32.457 32.600 0.017 0.000 1.388 33 M HN 0.082 nan 8.290 nan 0.000 0.425 34 R N 0.804 121.305 120.500 0.002 0.000 2.073 34 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 34 R C 2.188 178.478 176.300 -0.018 0.000 1.134 34 R CA 1.820 57.918 56.100 -0.004 0.000 0.952 34 R CB -0.257 30.040 30.300 -0.005 0.000 0.850 34 R HN 0.340 nan 8.270 nan 0.000 0.433 35 A N 0.482 123.291 122.820 -0.019 0.000 1.930 35 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 35 A C 2.312 179.868 177.584 -0.047 0.000 1.175 35 A CA 1.543 53.562 52.037 -0.031 0.000 0.627 35 A CB -0.664 18.323 19.000 -0.023 0.000 0.815 35 A HN 0.547 nan 8.150 nan 0.000 0.443 36 A N -0.107 122.693 122.820 -0.034 0.000 1.898 36 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 36 A C 2.489 180.023 177.584 -0.084 0.000 1.181 36 A CA 1.935 53.947 52.037 -0.041 0.000 0.620 36 A CB -0.955 18.041 19.000 -0.007 0.000 0.819 36 A HN 0.983 nan 8.150 nan 0.000 0.442 37 A N -0.127 122.658 122.820 -0.057 0.000 1.877 37 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 37 A C 2.145 179.561 177.584 -0.280 0.000 1.186 37 A CA 1.540 53.528 52.037 -0.082 0.000 0.620 37 A CB -0.651 18.383 19.000 0.057 0.000 0.822 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 L N -0.805 120.318 121.223 -0.166 0.000 2.141 38 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 38 L C 2.273 179.010 176.870 -0.222 0.000 1.094 38 L CA 1.527 56.262 54.840 -0.175 0.000 0.763 38 L CB -0.450 41.556 42.059 -0.087 0.000 0.908 38 L HN 0.401 nan 8.230 nan 0.000 0.437 39 D N -0.004 120.279 120.400 -0.195 0.000 2.123 39 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 39 D C 2.194 178.351 176.300 -0.239 0.000 0.976 39 D CA 1.181 55.081 54.000 -0.167 0.000 0.831 39 D CB 0.169 40.906 40.800 -0.106 0.000 0.974 39 D HN 0.201 nan 8.370 nan 0.000 0.469 40 A N 0.196 122.800 122.820 -0.359 0.000 2.015 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 40 A C 2.093 179.254 177.584 -0.705 0.000 1.163 40 A CA 1.464 53.235 52.037 -0.443 0.000 0.646 40 A CB -0.738 17.989 19.000 -0.455 0.000 0.806 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 Q N -0.098 119.095 119.800 -1.011 0.000 2.364 41 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 41 Q C 1.242 177.110 176.000 -0.221 0.000 0.977 41 Q CA 1.279 56.625 55.803 -0.761 0.000 0.885 41 Q CB -0.035 28.407 28.738 -0.494 0.000 0.941 41 Q HN 0.632 nan 8.270 nan 0.000 0.464 42 K N -0.444 119.847 120.400 -0.181 0.000 2.393 42 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 42 K C 0.397 176.974 176.600 -0.039 0.000 1.026 42 K CA 0.209 56.444 56.287 -0.087 0.000 1.064 42 K CB 0.584 33.032 32.500 -0.087 0.000 0.833 42 K HN 0.105 nan 8.250 nan 0.000 0.521 43 A N 1.343 124.161 122.820 -0.002 0.000 2.272 43 A HA 0.319 4.639 4.320 -0.000 0.000 0.275 43 A C -0.142 177.474 177.584 0.053 0.000 1.096 43 A CA -0.028 52.028 52.037 0.031 0.000 0.822 43 A CB 0.546 19.574 19.000 0.048 0.000 1.088 43 A HN 0.039 nan 8.150 nan 0.000 0.495 44 T N 3.412 117.941 114.554 -0.041 0.000 2.842 44 T HA 0.508 4.858 4.350 -0.000 0.000 0.308 44 T C -2.484 172.102 174.700 -0.189 0.000 1.041 44 T CA -0.699 61.311 62.100 -0.150 0.000 0.964 44 T CB 0.985 69.782 68.868 -0.119 0.000 0.972 44 T HN 0.620 nan 8.240 nan 0.000 0.460 45 P HA 0.187 nan 4.420 nan 0.000 0.269 45 P C -2.240 174.964 177.300 -0.161 0.000 1.215 45 P CA -1.235 61.703 63.100 -0.269 0.000 0.780 45 P CB 0.677 32.069 31.700 -0.514 0.000 0.898 46 P HA -0.154 nan 4.420 nan 0.000 0.216 46 P C 1.329 178.605 177.300 -0.040 0.000 1.157 46 P CA 1.987 65.061 63.100 -0.044 0.000 0.880 46 P CB -0.108 31.583 31.700 -0.016 0.000 0.791 47 K N -0.983 119.403 120.400 -0.024 0.000 2.515 47 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 47 K C 1.191 177.788 176.600 -0.005 0.000 1.038 47 K CA 0.682 56.971 56.287 0.004 0.000 0.967 47 K CB -0.274 32.256 32.500 0.050 0.000 0.780 47 K HN 0.248 nan 8.250 nan 0.000 0.483 48 L N -0.654 120.529 121.223 -0.068 0.000 3.016 48 L HA 0.095 4.435 4.340 -0.000 0.000 0.267 48 L C 1.746 178.564 176.870 -0.086 0.000 1.182 48 L CA -0.057 54.734 54.840 -0.082 0.000 0.997 48 L CB 0.249 42.200 42.059 -0.181 0.000 1.354 48 L HN 0.142 nan 8.230 nan 0.000 0.569 49 E N 1.316 121.472 120.200 -0.073 0.000 2.187 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 49 E C 0.549 177.123 176.600 -0.044 0.000 1.004 49 E CA 1.579 57.943 56.400 -0.060 0.000 0.813 49 E CB 0.238 29.912 29.700 -0.044 0.000 0.736 49 E HN 0.495 nan 8.360 nan 0.000 0.468 50 D N 0.085 120.465 120.400 -0.033 0.000 2.342 50 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 50 D C -0.108 176.180 176.300 -0.020 0.000 1.101 50 D CA 0.130 54.117 54.000 -0.023 0.000 0.837 50 D CB 0.437 41.229 40.800 -0.014 0.000 0.938 50 D HN 0.009 nan 8.370 nan 0.000 0.508 51 K N 1.254 121.637 120.400 -0.028 0.000 2.098 51 K HA 0.265 4.584 4.320 -0.000 0.000 0.258 51 K C 0.552 177.132 176.600 -0.034 0.000 0.973 51 K CA -0.406 55.868 56.287 -0.022 0.000 0.898 51 K CB 1.889 34.377 32.500 -0.020 0.000 1.057 51 K HN -0.032 nan 8.250 nan 0.000 0.447 52 S N 0.717 116.403 115.700 -0.023 0.000 2.592 52 S HA 0.186 4.656 4.470 -0.000 0.000 0.271 52 S C -1.894 172.669 174.600 -0.063 0.000 1.326 52 S CA -0.960 57.221 58.200 -0.031 0.000 1.024 52 S CB 0.882 64.077 63.200 -0.009 0.000 0.921 52 S HN 0.272 nan 8.310 nan 0.000 0.527 53 P HA 0.055 nan 4.420 nan 0.000 0.223 53 P C 0.133 177.290 177.300 -0.239 0.000 1.151 53 P CA 0.857 63.862 63.100 -0.158 0.000 0.787 53 P CB 0.022 31.633 31.700 -0.147 0.000 0.788 54 D N -1.368 118.959 120.400 -0.121 0.000 2.368 54 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 54 D C 0.354 176.704 176.300 0.083 0.000 1.112 54 D CA 0.232 54.203 54.000 -0.049 0.000 0.834 54 D CB -0.131 40.731 40.800 0.102 0.000 0.953 54 D HN 0.175 nan 8.370 nan 0.000 0.505 55 S N 0.090 115.804 115.700 0.024 0.000 2.584 55 S HA 0.162 4.632 4.470 -0.000 0.000 0.270 55 S C -1.680 173.015 174.600 0.157 0.000 1.346 55 S CA -0.897 57.352 58.200 0.081 0.000 1.018 55 S CB 1.623 64.848 63.200 0.041 0.000 0.899 55 S HN -0.187 nan 8.310 nan 0.000 0.542 56 P HA -0.079 nan 4.420 nan 0.000 0.216 56 P C 1.026 178.457 177.300 0.219 0.000 1.150 56 P CA 1.172 64.398 63.100 0.210 0.000 0.837 56 P CB 0.021 31.806 31.700 0.142 0.000 0.786 57 E N -1.381 118.927 120.200 0.179 0.000 2.051 57 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 57 E C 1.973 178.654 176.600 0.135 0.000 0.991 57 E CA 1.285 57.819 56.400 0.222 0.000 0.799 57 E CB -0.831 28.995 29.700 0.209 0.000 0.748 57 E HN 0.137 nan 8.360 nan 0.000 0.449 58 M N -1.189 118.442 119.600 0.051 0.000 2.132 58 M HA -0.101 4.378 4.480 -0.000 0.000 0.263 58 M C 1.930 178.275 176.300 0.075 0.000 1.065 58 M CA 1.332 56.622 55.300 -0.017 0.000 1.122 58 M CB -1.164 31.343 32.600 -0.154 0.000 1.365 58 M HN 0.254 nan 8.290 nan 0.000 0.411 59 W N 0.859 122.218 121.300 0.098 0.000 2.374 59 W HA -0.247 4.413 4.660 -0.000 0.000 0.288 59 W C 2.094 178.683 176.519 0.117 0.000 1.218 59 W CA 1.040 58.443 57.345 0.098 0.000 1.245 59 W CB -0.290 29.211 29.460 0.068 0.000 1.126 59 W HN 0.326 nan 8.180 nan 0.000 0.545 60 D N -0.653 119.960 120.400 0.354 0.000 2.149 60 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 60 D C 1.843 178.284 176.300 0.235 0.000 0.972 60 D CA 1.101 55.271 54.000 0.283 0.000 0.835 60 D CB -0.373 40.605 40.800 0.297 0.000 0.966 60 D HN 0.049 nan 8.370 nan 0.000 0.476 61 F N 1.236 121.129 119.950 -0.096 0.000 2.102 61 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 61 F C 2.222 178.017 175.800 -0.008 0.000 1.105 61 F CA 1.383 59.192 58.000 -0.318 0.000 1.239 61 F CB -0.149 38.534 39.000 -0.529 0.000 0.991 61 F HN -0.165 nan 8.300 nan 0.000 0.474 62 R N -0.960 119.601 120.500 0.103 0.000 2.115 62 R HA -0.186 4.154 4.340 -0.000 0.000 0.230 62 R C 2.484 178.883 176.300 0.164 0.000 1.111 62 R CA 1.218 57.404 56.100 0.144 0.000 0.976 62 R CB -0.855 29.571 30.300 0.211 0.000 0.870 62 R HN 0.490 nan 8.270 nan 0.000 0.445 63 H N 0.083 119.220 119.070 0.111 0.000 2.353 63 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 63 H C 1.856 177.158 175.328 -0.042 0.000 1.090 63 H CA 1.756 57.847 56.048 0.072 0.000 1.327 63 H CB -0.054 29.759 29.762 0.085 0.000 1.383 63 H HN 0.275 nan 8.280 nan 0.000 0.508 64 G N 0.121 108.836 108.800 -0.143 0.000 2.505 64 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 64 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 64 G C 1.557 176.174 174.900 -0.471 0.000 1.145 64 G CA 0.975 45.860 45.100 -0.359 0.000 0.761 64 G HN 0.418 nan 8.290 nan 0.000 0.571 65 F N 1.133 120.924 119.950 -0.264 0.000 2.325 65 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 65 F C 2.467 178.162 175.800 -0.175 0.000 1.090 65 F CA 0.892 58.761 58.000 -0.218 0.000 1.392 65 F CB 0.048 38.910 39.000 -0.230 0.000 1.053 65 F HN 0.048 nan 8.300 nan 0.000 0.521 66 D N 0.628 121.001 120.400 -0.045 0.000 2.123 66 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 66 D C 2.437 178.653 176.300 -0.140 0.000 0.992 66 D CA 1.237 55.187 54.000 -0.084 0.000 0.833 66 D CB -0.223 40.499 40.800 -0.131 0.000 0.954 66 D HN 0.139 nan 8.370 nan 0.000 0.455 67 I N 0.805 121.221 120.570 -0.257 0.000 2.142 67 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 67 I C 2.553 178.602 176.117 -0.113 0.000 1.078 67 I CA 0.628 61.807 61.300 -0.202 0.000 1.343 67 I CB -1.110 36.745 38.000 -0.241 0.000 1.046 67 I HN 0.047 nan 8.210 nan 0.000 0.405 68 L N 0.755 121.914 121.223 -0.107 0.000 2.042 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 68 L C 2.497 179.359 176.870 -0.014 0.000 1.076 68 L CA 1.707 56.514 54.840 -0.053 0.000 0.749 68 L CB -0.629 41.411 42.059 -0.032 0.000 0.893 68 L HN -0.004 nan 8.230 nan 0.000 0.432 69 V N -0.230 119.685 119.914 0.003 0.000 2.427 69 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 69 V C 2.600 178.688 176.094 -0.011 0.000 1.051 69 V CA 1.613 63.916 62.300 0.005 0.000 1.048 69 V CB -1.654 30.175 31.823 0.011 0.000 0.666 69 V HN 0.616 nan 8.190 nan 0.000 0.456 70 G N -0.975 107.810 108.800 -0.025 0.000 2.421 70 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 70 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 70 G C 1.512 176.400 174.900 -0.020 0.000 1.171 70 G CA 0.830 45.915 45.100 -0.024 0.000 0.775 70 G HN 0.517 nan 8.290 nan 0.000 0.543 71 Q N -0.313 119.471 119.800 -0.026 0.000 2.135 71 Q HA -0.024 4.316 4.340 -0.000 0.000 0.204 71 Q C 2.603 178.596 176.000 -0.013 0.000 0.981 71 Q CA 1.052 56.843 55.803 -0.021 0.000 0.856 71 Q CB -0.194 28.527 28.738 -0.028 0.000 0.902 71 Q HN 0.552 nan 8.270 nan 0.000 0.425 72 I N 0.679 121.243 120.570 -0.010 0.000 2.252 72 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 72 I C 1.503 177.617 176.117 -0.004 0.000 1.102 72 I CA 0.908 62.206 61.300 -0.004 0.000 1.385 72 I CB -0.187 37.814 38.000 0.002 0.000 1.064 72 I HN 0.152 nan 8.210 nan 0.000 0.414 73 D N 0.560 120.957 120.400 -0.005 0.000 2.178 73 D HA -0.184 4.456 4.640 -0.000 0.000 0.202 73 D C 1.747 178.044 176.300 -0.005 0.000 0.974 73 D CA 1.131 55.128 54.000 -0.005 0.000 0.841 73 D CB -0.274 40.523 40.800 -0.005 0.000 0.953 73 D HN 0.246 nan 8.370 nan 0.000 0.478 74 D N 0.244 120.640 120.400 -0.007 0.000 2.144 74 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 74 D C 1.972 178.270 176.300 -0.005 0.000 0.978 74 D CA 0.991 54.987 54.000 -0.006 0.000 0.833 74 D CB -0.011 40.785 40.800 -0.008 0.000 0.961 74 D HN 0.087 nan 8.370 nan 0.000 0.470 75 A N 0.545 123.362 122.820 -0.005 0.000 1.902 75 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 75 A C 2.111 179.694 177.584 -0.002 0.000 1.181 75 A CA 0.750 52.785 52.037 -0.003 0.000 0.623 75 A CB -0.530 18.468 19.000 -0.003 0.000 0.818 75 A HN 0.212 nan 8.150 nan 0.000 0.443 76 L N 0.235 121.456 121.223 -0.002 0.000 2.017 76 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 76 L C 2.440 179.309 176.870 -0.002 0.000 1.073 76 L CA 2.479 57.319 54.840 -0.002 0.000 0.745 76 L CB -1.244 40.814 42.059 -0.002 0.000 0.894 76 L HN 0.629 nan 8.230 nan 0.000 0.432 77 K N -0.088 120.310 120.400 -0.002 0.000 2.044 77 K HA -0.208 4.111 4.320 -0.000 0.000 0.210 77 K C 2.239 178.838 176.600 -0.002 0.000 1.049 77 K CA 1.498 57.784 56.287 -0.002 0.000 0.927 77 K CB -0.182 32.316 32.500 -0.003 0.000 0.713 77 K HN 0.229 nan 8.250 nan 0.000 0.443 78 L N 0.612 121.833 121.223 -0.002 0.000 2.017 78 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 78 L C 2.755 179.624 176.870 -0.001 0.000 1.073 78 L CA 1.336 56.175 54.840 -0.001 0.000 0.745 78 L CB -0.632 41.426 42.059 -0.002 0.000 0.894 78 L HN 0.368 nan 8.230 nan 0.000 0.432 79 A N 0.405 123.225 122.820 -0.001 0.000 1.883 79 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 79 A C 1.897 179.480 177.584 -0.000 0.000 1.186 79 A CA 2.349 54.386 52.037 -0.000 0.000 0.624 79 A CB -0.782 18.218 19.000 -0.000 0.000 0.822 79 A HN 0.492 nan 8.150 nan 0.000 0.444 80 N N -0.280 118.420 118.700 -0.001 0.000 2.521 80 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 80 N C 1.093 176.603 175.510 -0.001 0.000 1.146 80 N CA 0.677 53.727 53.050 -0.001 0.000 0.893 80 N CB 0.037 38.523 38.487 -0.001 0.000 0.975 80 N HN 0.648 nan 8.380 nan 0.000 0.451 81 E N -0.881 119.318 120.200 -0.001 0.000 2.474 81 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 81 E C 0.911 177.511 176.600 -0.000 0.000 1.039 81 E CA 0.076 56.476 56.400 -0.001 0.000 0.881 81 E CB 0.324 30.023 29.700 -0.001 0.000 0.970 81 E HN 0.352 nan 8.360 nan 0.000 0.486 82 G N 2.221 111.021 108.800 -0.000 0.000 2.176 82 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 82 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 82 G C 0.241 175.141 174.900 -0.000 0.000 0.979 82 G CA -0.001 45.099 45.100 -0.000 0.000 0.641 82 G HN 0.173 nan 8.290 nan 0.000 0.530 83 K N 1.406 121.806 120.400 -0.000 0.000 2.187 83 K HA 0.462 4.781 4.320 -0.000 0.000 0.242 83 K C 1.678 178.278 176.600 0.000 0.000 1.179 83 K CA -0.157 56.130 56.287 -0.000 0.000 1.097 83 K CB 1.056 33.556 32.500 -0.000 0.000 1.634 83 K HN 0.148 nan 8.250 nan 0.000 0.335 84 V N 1.829 121.743 119.914 0.000 0.000 2.287 84 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 84 V C 2.009 178.103 176.094 0.001 0.000 1.053 84 V CA 1.746 64.046 62.300 0.001 0.000 1.027 84 V CB -0.297 31.527 31.823 0.001 0.000 0.646 84 V HN 0.565 nan 8.190 nan 0.000 0.447 85 K N -0.137 120.263 120.400 0.001 0.000 2.057 85 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 85 K C 2.197 178.798 176.600 0.001 0.000 1.050 85 K CA 1.423 57.710 56.287 0.001 0.000 0.935 85 K CB -0.227 32.274 32.500 0.001 0.000 0.715 85 K HN 0.512 nan 8.250 nan 0.000 0.439 86 E N 0.170 120.371 120.200 0.000 0.000 2.077 86 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 86 E C 2.047 178.647 176.600 -0.001 0.000 0.989 86 E CA 1.095 57.495 56.400 -0.000 0.000 0.800 86 E CB -0.112 29.588 29.700 -0.001 0.000 0.746 86 E HN 0.363 nan 8.360 nan 0.000 0.452 87 A N 1.185 124.004 122.820 -0.000 0.000 1.902 87 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 87 A C 2.038 179.622 177.584 0.000 0.000 1.181 87 A CA 1.428 53.465 52.037 -0.000 0.000 0.623 87 A CB -0.460 18.540 19.000 -0.000 0.000 0.818 87 A HN 0.191 nan 8.150 nan 0.000 0.443 88 Q N -0.678 119.122 119.800 0.001 0.000 2.084 88 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 88 Q C 2.426 178.427 176.000 0.001 0.000 0.978 88 Q CA 1.352 57.156 55.803 0.002 0.000 0.844 88 Q CB -0.395 28.344 28.738 0.002 0.000 0.898 88 Q HN 0.694 nan 8.270 nan 0.000 0.426 89 A N 1.129 123.949 122.820 0.000 0.000 1.902 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 89 A C 2.306 179.889 177.584 -0.001 0.000 1.181 89 A CA 1.626 53.663 52.037 -0.000 0.000 0.623 89 A CB -0.831 18.169 19.000 -0.000 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N -0.221 122.597 122.820 -0.002 0.000 1.972 90 A HA 0.166 4.485 4.320 -0.000 0.000 0.219 90 A C 2.450 180.032 177.584 -0.004 0.000 1.169 90 A CA 1.977 54.012 52.037 -0.004 0.000 0.635 90 A CB -0.904 18.094 19.000 -0.004 0.000 0.810 90 A HN 1.071 nan 8.150 nan 0.000 0.446 91 A N -0.584 122.235 122.820 -0.002 0.000 1.972 91 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 91 A C 1.941 179.524 177.584 -0.001 0.000 1.169 91 A CA 1.652 53.688 52.037 -0.001 0.000 0.635 91 A CB -0.340 18.661 19.000 0.002 0.000 0.810 91 A HN 0.428 nan 8.150 nan 0.000 0.446 92 E N -0.182 120.017 120.200 -0.001 0.000 2.072 92 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 92 E C 2.155 178.753 176.600 -0.004 0.000 0.985 92 E CA 0.851 57.251 56.400 0.000 0.000 0.801 92 E CB -0.354 29.346 29.700 0.001 0.000 0.750 92 E HN 0.595 nan 8.360 nan 0.000 0.452 93 Q N 0.385 120.182 119.800 -0.006 0.000 2.135 93 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 93 Q C 2.498 178.488 176.000 -0.016 0.000 0.981 93 Q CA 0.669 56.466 55.803 -0.010 0.000 0.856 93 Q CB -0.303 28.430 28.738 -0.010 0.000 0.902 93 Q HN 0.350 nan 8.270 nan 0.000 0.425 94 L N 0.676 121.889 121.223 -0.017 0.000 2.064 94 L HA -0.304 4.035 4.340 -0.000 0.000 0.216 94 L C 2.423 179.271 176.870 -0.036 0.000 1.077 94 L CA 1.591 56.415 54.840 -0.027 0.000 0.766 94 L CB -0.560 41.488 42.059 -0.018 0.000 0.890 94 L HN 0.216 nan 8.230 nan 0.000 0.435 95 K N -0.636 119.750 120.400 -0.023 0.000 2.127 95 K HA -0.253 4.066 4.320 -0.000 0.000 0.212 95 K C 1.991 178.568 176.600 -0.038 0.000 1.050 95 K CA 2.144 58.417 56.287 -0.023 0.000 0.929 95 K CB -0.521 31.977 32.500 -0.004 0.000 0.715 95 K HN 0.377 nan 8.250 nan 0.000 0.457 96 T N 0.571 115.106 114.554 -0.033 0.000 2.720 96 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 96 T C 1.877 176.541 174.700 -0.060 0.000 1.037 96 T CA 1.933 64.013 62.100 -0.034 0.000 1.144 96 T CB -0.353 68.501 68.868 -0.024 0.000 0.864 96 T HN 0.346 nan 8.240 nan 0.000 0.444 97 T N 1.185 115.692 114.554 -0.079 0.000 2.777 97 T HA -0.101 4.248 4.350 -0.000 0.000 0.266 97 T C 2.350 176.936 174.700 -0.191 0.000 1.040 97 T CA 1.185 63.212 62.100 -0.121 0.000 1.141 97 T CB -0.678 68.114 68.868 -0.128 0.000 0.868 97 T HN 0.481 nan 8.240 nan 0.000 0.444 98 C N 1.924 121.105 119.300 -0.199 0.000 2.436 98 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 98 C C 2.661 177.387 174.990 -0.440 0.000 1.241 98 C CA 0.542 59.349 59.018 -0.351 0.000 1.721 98 C CB -1.533 26.079 27.740 -0.212 0.000 2.043 98 C HN 0.650 nan 8.230 nan 0.000 0.472 99 N N 1.336 119.933 118.700 -0.172 0.000 2.069 99 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 99 N C 1.925 177.416 175.510 -0.032 0.000 1.031 99 N CA 1.326 54.350 53.050 -0.043 0.000 0.852 99 N CB -0.266 38.223 38.487 0.003 0.000 1.018 99 N HN 0.546 nan 8.380 nan 0.000 0.423 100 A N 0.709 123.495 122.820 -0.057 0.000 1.883 100 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 100 A C 2.563 180.148 177.584 0.002 0.000 1.186 100 A CA 1.436 53.459 52.037 -0.023 0.000 0.624 100 A CB -1.268 17.717 19.000 -0.025 0.000 0.822 100 A HN 0.581 nan 8.150 nan 0.000 0.444 101 C N -0.803 118.469 119.300 -0.047 0.000 2.446 101 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 101 C C 2.538 177.651 174.990 0.204 0.000 1.275 101 C CA 1.369 60.430 59.018 0.072 0.000 1.727 101 C CB -1.692 25.978 27.740 -0.116 0.000 2.010 101 C HN 0.737 nan 8.230 nan 0.000 0.486 102 H N -0.728 118.396 119.070 0.090 0.000 2.387 102 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 102 H C 2.321 177.682 175.328 0.054 0.000 1.099 102 H CA 1.758 57.861 56.048 0.091 0.000 1.315 102 H CB -0.055 29.742 29.762 0.057 0.000 1.380 102 H HN 0.450 nan 8.280 nan 0.000 0.513 103 Q N 1.312 121.199 119.800 0.144 0.000 2.096 103 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 103 Q C 1.771 177.755 176.000 -0.027 0.000 0.982 103 Q CA 1.677 57.509 55.803 0.048 0.000 0.850 103 Q CB 0.173 28.923 28.738 0.020 0.000 0.901 103 Q HN 0.393 nan 8.270 nan 0.000 0.422 104 K N -1.746 118.596 120.400 -0.096 0.000 2.137 104 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 104 K C 1.151 177.445 176.600 -0.510 0.000 1.052 104 K CA 1.087 57.142 56.287 -0.387 0.000 0.961 104 K CB 0.219 32.301 32.500 -0.697 0.000 0.741 104 K HN 0.279 nan 8.250 nan 0.000 0.452 105 Y N 0.128 120.498 120.300 0.116 0.000 2.500 105 Y HA 0.230 4.780 4.550 -0.000 0.000 0.246 105 Y C 1.015 176.969 175.900 0.091 0.000 1.146 105 Y CA -0.723 57.437 58.100 0.099 0.000 1.230 105 Y CB 0.456 39.006 38.460 0.149 0.000 1.214 105 Y HN -0.102 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.633 120.500 0.222 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.181 56.100 0.135 0.000 0.921 106 R CB 0.000 30.342 30.300 0.070 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535