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 3wrp_1_A DATA FIRST_RESID 8 DATA SEQUENCE SAAMAEQRHQ EWLRFVDLLK NAYQNDLHLP LLNLMLTPDE REALGTRVRI DATA SEQUENCE VEELLRGEMS QRELKNELGA GIATITRGSN SLKAAPVELR QWLEEVLLKS DATA SEQUENCE D 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.205 63.200 0.008 0.000 0.593 9 A N 3.463 126.284 122.820 0.001 0.000 1.930 9 A HA 0.416 4.735 4.320 -0.003 0.000 0.215 9 A C 2.304 179.891 177.584 0.005 0.000 1.176 9 A CA 1.549 53.586 52.037 -0.000 0.000 0.632 9 A CB -0.979 18.019 19.000 -0.004 0.000 0.819 9 A HN 1.422 nan 8.150 nan 0.000 0.445 10 A N -0.446 122.377 122.820 0.006 0.000 1.883 10 A HA -0.074 4.245 4.320 -0.003 0.000 0.217 10 A C 1.735 179.328 177.584 0.015 0.000 1.186 10 A CA 1.702 53.744 52.037 0.009 0.000 0.624 10 A CB -0.395 18.610 19.000 0.008 0.000 0.822 10 A HN 0.405 nan 8.150 nan 0.000 0.444 11 M N -0.109 119.502 119.600 0.019 0.000 2.853 11 M HA 0.275 4.753 4.480 -0.003 0.000 0.274 11 M C 1.558 177.881 176.300 0.039 0.000 1.289 11 M CA 0.452 55.769 55.300 0.028 0.000 1.031 11 M CB -0.674 31.942 32.600 0.027 0.000 1.352 11 M HN 0.472 nan 8.290 nan 0.000 0.485 12 A N 0.400 123.241 122.820 0.036 0.000 2.015 12 A HA -0.140 4.179 4.320 -0.003 0.000 0.219 12 A C 2.143 179.779 177.584 0.087 0.000 1.163 12 A CA 1.668 53.733 52.037 0.048 0.000 0.646 12 A CB -0.216 18.796 19.000 0.019 0.000 0.806 12 A HN 0.470 nan 8.150 nan 0.000 0.448 13 E N -0.476 119.769 120.200 0.074 0.000 2.072 13 E HA -0.197 4.152 4.350 -0.003 0.000 0.190 13 E C 2.135 178.810 176.600 0.126 0.000 0.982 13 E CA 1.511 57.972 56.400 0.103 0.000 0.803 13 E CB -0.239 29.501 29.700 0.067 0.000 0.755 13 E HN 0.470 nan 8.360 nan 0.000 0.453 14 Q N 0.574 120.428 119.800 0.089 0.000 2.050 14 Q HA -0.084 4.255 4.340 -0.003 0.000 0.202 14 Q C 2.051 178.112 176.000 0.102 0.000 0.980 14 Q CA 1.802 57.654 55.803 0.081 0.000 0.840 14 Q CB -0.218 28.555 28.738 0.057 0.000 0.898 14 Q HN 0.094 nan 8.270 nan 0.000 0.424 15 R N -0.919 119.647 120.500 0.110 0.000 2.152 15 R HA -0.087 4.252 4.340 -0.003 0.000 0.232 15 R C 2.323 178.742 176.300 0.198 0.000 1.117 15 R CA 1.452 57.628 56.100 0.127 0.000 0.981 15 R CB -0.491 29.864 30.300 0.092 0.000 0.870 15 R HN 0.492 nan 8.270 nan 0.000 0.451 16 H N 0.130 119.280 119.070 0.134 0.000 2.372 16 H HA -0.011 4.543 4.556 -0.004 0.000 0.301 16 H C 1.389 176.843 175.328 0.209 0.000 1.065 16 H CA 1.138 57.302 56.048 0.193 0.000 1.364 16 H CB 0.538 30.378 29.762 0.130 0.000 1.406 16 H HN 0.225 nan 8.280 nan 0.000 0.521 17 Q N 0.609 120.467 119.800 0.097 0.000 2.124 17 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 17 Q C 1.995 177.999 176.000 0.006 0.000 0.977 17 Q CA 1.179 56.998 55.803 0.026 0.000 0.850 17 Q CB -0.126 28.648 28.738 0.059 0.000 0.901 17 Q HN 0.667 nan 8.270 nan 0.000 0.429 18 E N 0.032 120.271 120.200 0.065 0.000 2.107 18 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 18 E C 1.711 178.379 176.600 0.114 0.000 0.982 18 E CA 0.433 56.882 56.400 0.081 0.000 0.809 18 E CB -0.168 29.593 29.700 0.101 0.000 0.756 18 E HN 0.467 nan 8.360 nan 0.000 0.459 19 W N 1.678 122.963 121.300 -0.027 0.000 2.379 19 W HA -0.160 4.499 4.660 -0.001 0.000 0.307 19 W C 1.448 177.971 176.519 0.005 0.000 1.200 19 W CA 1.025 58.369 57.345 -0.001 0.000 1.297 19 W CB -0.185 29.241 29.460 -0.055 0.000 1.140 19 W HN 0.039 nan 8.180 nan 0.000 0.507 20 L N 0.808 121.773 121.223 -0.430 0.000 2.191 20 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 20 L C 2.753 179.419 176.870 -0.341 0.000 1.103 20 L CA 1.206 55.764 54.840 -0.469 0.000 0.769 20 L CB -0.846 41.045 42.059 -0.280 0.000 0.908 20 L HN -0.093 nan 8.230 nan 0.000 0.438 21 R N -0.321 120.055 120.500 -0.208 0.000 2.070 21 R HA -0.199 4.139 4.340 -0.003 0.000 0.232 21 R C 2.236 178.425 176.300 -0.184 0.000 1.138 21 R CA 1.985 58.004 56.100 -0.136 0.000 0.936 21 R CB -0.639 29.633 30.300 -0.047 0.000 0.839 21 R HN 0.185 nan 8.270 nan 0.000 0.429 22 F N 0.986 120.772 119.950 -0.273 0.000 2.091 22 F HA -0.260 4.268 4.527 0.001 0.000 0.299 22 F C 2.109 177.687 175.800 -0.371 0.000 1.103 22 F CA 1.809 59.643 58.000 -0.277 0.000 1.228 22 F CB -0.564 38.309 39.000 -0.211 0.000 0.984 22 F HN -0.063 nan 8.300 nan 0.000 0.477 23 V N -0.372 119.073 119.914 -0.782 0.000 2.490 23 V HA -0.267 3.851 4.120 -0.003 0.000 0.250 23 V C 2.047 177.861 176.094 -0.467 0.000 1.061 23 V CA 2.643 64.527 62.300 -0.693 0.000 1.064 23 V CB -0.792 30.667 31.823 -0.606 0.000 0.670 23 V HN 0.596 nan 8.190 nan 0.000 0.461 24 D N -0.675 119.501 120.400 -0.375 0.000 2.249 24 D HA -0.099 4.539 4.640 -0.003 0.000 0.205 24 D C 1.996 178.157 176.300 -0.231 0.000 0.962 24 D CA 1.284 55.137 54.000 -0.244 0.000 0.860 24 D CB 0.372 41.064 40.800 -0.180 0.000 0.955 24 D HN 0.541 nan 8.370 nan 0.000 0.505 25 L N 0.749 121.793 121.223 -0.298 0.000 2.027 25 L HA -0.098 4.241 4.340 -0.003 0.000 0.206 25 L C 2.325 179.025 176.870 -0.284 0.000 1.074 25 L CA 1.171 55.857 54.840 -0.257 0.000 0.745 25 L CB -0.757 41.157 42.059 -0.242 0.000 0.898 25 L HN 0.033 nan 8.230 nan 0.000 0.433 26 L N 0.117 121.061 121.223 -0.465 0.000 2.017 26 L HA -0.241 4.098 4.340 -0.003 0.000 0.208 26 L C 2.616 179.419 176.870 -0.112 0.000 1.073 26 L CA 2.206 56.837 54.840 -0.349 0.000 0.745 26 L CB -0.909 40.848 42.059 -0.504 0.000 0.894 26 L HN 0.418 nan 8.230 nan 0.000 0.432 27 K N -0.368 119.964 120.400 -0.114 0.000 2.071 27 K HA -0.315 4.003 4.320 -0.003 0.000 0.217 27 K C 1.892 178.492 176.600 -0.000 0.000 1.054 27 K CA 2.623 58.894 56.287 -0.028 0.000 0.937 27 K CB -0.367 32.079 32.500 -0.091 0.000 0.719 27 K HN 0.527 nan 8.250 nan 0.000 0.454 28 N N -0.390 118.276 118.700 -0.058 0.000 2.244 28 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 28 N C 1.666 177.164 175.510 -0.019 0.000 1.016 28 N CA 0.971 53.998 53.050 -0.039 0.000 0.866 28 N CB -0.090 38.360 38.487 -0.061 0.000 0.980 28 N HN 0.338 nan 8.380 nan 0.000 0.430 29 A N 0.028 122.819 122.820 -0.047 0.000 1.930 29 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 29 A C 1.637 179.228 177.584 0.012 0.000 1.175 29 A CA 1.062 53.071 52.037 -0.045 0.000 0.627 29 A CB -0.801 18.136 19.000 -0.105 0.000 0.815 29 A HN 0.318 nan 8.150 nan 0.000 0.443 30 Y N 0.708 121.004 120.300 -0.005 0.000 2.224 30 Y HA -0.253 4.295 4.550 -0.003 0.000 0.289 30 Y C 2.789 178.670 175.900 -0.033 0.000 1.146 30 Y CA 1.934 59.984 58.100 -0.082 0.000 1.182 30 Y CB -0.324 38.003 38.460 -0.222 0.000 0.983 30 Y HN 0.675 nan 8.280 nan 0.000 0.524 31 Q N -0.891 118.983 119.800 0.123 0.000 2.436 31 Q HA -0.097 4.241 4.340 -0.003 0.000 0.209 31 Q C 0.991 177.027 176.000 0.060 0.000 0.965 31 Q CA 1.646 57.490 55.803 0.068 0.000 0.910 31 Q CB -0.295 28.461 28.738 0.029 0.000 0.980 31 Q HN 0.328 nan 8.270 nan 0.000 0.491 32 N N 0.280 119.018 118.700 0.064 0.000 2.282 32 N HA 0.035 4.773 4.740 -0.003 0.000 0.185 32 N C -0.946 174.601 175.510 0.061 0.000 1.099 32 N CA 0.476 53.551 53.050 0.043 0.000 0.878 32 N CB 0.732 39.229 38.487 0.015 0.000 0.993 32 N HN 0.180 nan 8.380 nan 0.000 0.481 33 D N -0.764 119.714 120.400 0.130 0.000 2.835 33 D HA -0.147 4.491 4.640 -0.003 0.000 0.230 33 D C -0.365 175.931 176.300 -0.007 0.000 1.130 33 D CA 0.446 54.541 54.000 0.158 0.000 0.738 33 D CB -1.298 39.562 40.800 0.100 0.000 1.090 33 D HN 0.290 nan 8.370 nan 0.000 0.433 34 L N 0.452 121.677 121.223 0.003 0.000 2.910 34 L HA 0.140 4.478 4.340 -0.003 0.000 0.252 34 L C 2.067 178.844 176.870 -0.155 0.000 1.195 34 L CA -0.465 54.317 54.840 -0.096 0.000 1.003 34 L CB 0.019 42.048 42.059 -0.050 0.000 1.328 34 L HN 0.361 nan 8.230 nan 0.000 0.540 35 H N -1.280 117.645 119.070 -0.243 0.000 2.428 35 H HA -0.040 4.514 4.556 -0.003 0.000 0.296 35 H C 1.972 177.152 175.328 -0.247 0.000 1.062 35 H CA 0.554 56.356 56.048 -0.410 0.000 1.350 35 H CB 0.123 29.278 29.762 -1.011 0.000 1.403 35 H HN 0.200 nan 8.280 nan 0.000 0.533 36 L N 1.536 122.446 121.223 -0.522 0.000 2.005 36 L HA -0.021 4.318 4.340 -0.003 0.000 0.207 36 L C -0.274 176.514 176.870 -0.137 0.000 1.072 36 L CA 1.441 56.121 54.840 -0.267 0.000 0.744 36 L CB -2.042 39.840 42.059 -0.295 0.000 0.895 36 L HN 0.270 nan 8.230 nan 0.000 0.433 37 P HA -0.160 nan 4.420 nan 0.000 0.216 37 P C 1.987 179.259 177.300 -0.047 0.000 1.150 37 P CA 0.920 63.974 63.100 -0.077 0.000 0.837 37 P CB -0.021 31.634 31.700 -0.076 0.000 0.786 38 L N -1.085 120.104 121.223 -0.056 0.000 2.046 38 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 38 L C 2.048 178.941 176.870 0.038 0.000 1.077 38 L CA 1.873 56.706 54.840 -0.012 0.000 0.747 38 L CB -1.519 40.514 42.059 -0.043 0.000 0.896 38 L HN -0.134 nan 8.230 nan 0.000 0.432 39 L N -0.370 120.867 121.223 0.023 0.000 2.093 39 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 39 L C 2.248 179.151 176.870 0.055 0.000 1.085 39 L CA 1.637 56.520 54.840 0.072 0.000 0.755 39 L CB -1.581 40.518 42.059 0.067 0.000 0.904 39 L HN 0.451 nan 8.230 nan 0.000 0.435 40 N N -0.904 117.809 118.700 0.021 0.000 2.244 40 N HA -0.190 4.548 4.740 -0.003 0.000 0.183 40 N C 1.738 177.260 175.510 0.020 0.000 1.016 40 N CA 0.565 53.625 53.050 0.016 0.000 0.866 40 N CB 0.044 38.530 38.487 -0.002 0.000 0.980 40 N HN 0.160 nan 8.380 nan 0.000 0.430 41 L N 0.568 121.806 121.223 0.024 0.000 2.044 41 L HA 0.001 4.339 4.340 -0.003 0.000 0.205 41 L C 1.947 178.841 176.870 0.041 0.000 1.075 41 L CA 1.457 56.313 54.840 0.028 0.000 0.747 41 L CB -0.187 41.888 42.059 0.027 0.000 0.903 41 L HN 0.128 nan 8.230 nan 0.000 0.435 42 M N -0.728 118.914 119.600 0.070 0.000 2.288 42 M HA 0.098 4.576 4.480 -0.003 0.000 0.266 42 M C 0.610 176.925 176.300 0.026 0.000 1.072 42 M CA 0.913 56.255 55.300 0.071 0.000 1.132 42 M CB -0.657 32.049 32.600 0.176 0.000 1.386 42 M HN 0.098 nan 8.290 nan 0.000 0.432 43 L N -0.057 121.188 121.223 0.037 0.000 2.333 43 L HA 0.388 4.727 4.340 -0.003 0.000 0.269 43 L C 0.593 177.474 176.870 0.017 0.000 1.010 43 L CA -0.863 53.990 54.840 0.021 0.000 0.818 43 L CB 1.785 43.869 42.059 0.041 0.000 1.306 43 L HN 0.103 nan 8.230 nan 0.000 0.430 44 T N -2.416 112.143 114.554 0.010 0.000 2.847 44 T HA 0.305 4.653 4.350 -0.003 0.000 0.279 44 T C -2.126 172.582 174.700 0.013 0.000 0.984 44 T CA -1.645 60.460 62.100 0.008 0.000 0.988 44 T CB 1.472 70.342 68.868 0.002 0.000 1.040 44 T HN 0.298 nan 8.240 nan 0.000 0.528 45 P HA -0.063 nan 4.420 nan 0.000 0.215 45 P C 1.307 178.615 177.300 0.013 0.000 1.157 45 P CA 0.941 64.048 63.100 0.013 0.000 0.863 45 P CB -0.000 31.706 31.700 0.009 0.000 0.787 46 D N -0.104 120.302 120.400 0.009 0.000 2.133 46 D HA -0.219 4.419 4.640 -0.003 0.000 0.192 46 D C 1.800 178.106 176.300 0.010 0.000 1.001 46 D CA 1.426 55.431 54.000 0.008 0.000 0.844 46 D CB -0.390 40.412 40.800 0.004 0.000 0.944 46 D HN 0.348 nan 8.370 nan 0.000 0.447 47 E N 0.373 120.580 120.200 0.010 0.000 2.072 47 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 47 E C 2.309 178.925 176.600 0.026 0.000 0.985 47 E CA 0.635 57.043 56.400 0.013 0.000 0.801 47 E CB 0.053 29.758 29.700 0.008 0.000 0.750 47 E HN 0.221 nan 8.360 nan 0.000 0.452 48 R N 0.604 121.123 120.500 0.030 0.000 2.115 48 R HA -0.150 4.188 4.340 -0.003 0.000 0.230 48 R C 2.303 178.625 176.300 0.036 0.000 1.111 48 R CA 1.329 57.453 56.100 0.041 0.000 0.976 48 R CB -0.172 30.153 30.300 0.042 0.000 0.870 48 R HN 0.202 nan 8.270 nan 0.000 0.445 49 E N 1.155 121.371 120.200 0.027 0.000 2.051 49 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 49 E C 1.997 178.611 176.600 0.023 0.000 0.991 49 E CA 1.328 57.742 56.400 0.023 0.000 0.799 49 E CB -0.060 29.650 29.700 0.016 0.000 0.748 49 E HN 0.341 nan 8.360 nan 0.000 0.449 50 A N 0.587 123.420 122.820 0.021 0.000 1.865 50 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 50 A C 2.101 179.702 177.584 0.028 0.000 1.191 50 A CA 1.486 53.534 52.037 0.019 0.000 0.623 50 A CB -0.792 18.215 19.000 0.013 0.000 0.826 50 A HN 0.321 nan 8.150 nan 0.000 0.444 51 L N 0.086 121.332 121.223 0.037 0.000 2.043 51 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 51 L C 2.759 179.660 176.870 0.051 0.000 1.075 51 L CA 1.912 56.783 54.840 0.051 0.000 0.752 51 L CB -1.445 40.657 42.059 0.072 0.000 0.891 51 L HN 0.428 nan 8.230 nan 0.000 0.432 52 G N -1.810 107.018 108.800 0.046 0.000 2.459 52 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 52 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 52 G C 1.570 176.490 174.900 0.033 0.000 1.183 52 G CA 1.395 46.520 45.100 0.042 0.000 0.776 52 G HN 0.387 nan 8.290 nan 0.000 0.552 53 T N 0.695 115.266 114.554 0.028 0.000 2.833 53 T HA -0.061 4.288 4.350 -0.003 0.000 0.269 53 T C 2.443 177.156 174.700 0.022 0.000 1.054 53 T CA 1.016 63.129 62.100 0.021 0.000 1.135 53 T CB -0.128 68.750 68.868 0.017 0.000 0.869 53 T HN 0.318 nan 8.240 nan 0.000 0.466 54 R N 0.581 121.097 120.500 0.027 0.000 2.148 54 R HA 0.006 4.344 4.340 -0.003 0.000 0.227 54 R C 2.392 178.711 176.300 0.032 0.000 1.103 54 R CA 0.730 56.847 56.100 0.029 0.000 0.983 54 R CB -0.699 29.621 30.300 0.033 0.000 0.874 54 R HN 0.267 nan 8.270 nan 0.000 0.451 55 V N 1.115 121.051 119.914 0.037 0.000 2.343 55 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 55 V C 2.252 178.359 176.094 0.022 0.000 1.051 55 V CA 1.727 64.048 62.300 0.036 0.000 1.036 55 V CB -0.412 31.434 31.823 0.038 0.000 0.654 55 V HN 0.148 nan 8.190 nan 0.000 0.451 56 R N -0.160 120.351 120.500 0.019 0.000 2.092 56 R HA 0.035 4.373 4.340 -0.003 0.000 0.231 56 R C 2.035 178.341 176.300 0.010 0.000 1.119 56 R CA 1.336 57.443 56.100 0.012 0.000 0.970 56 R CB -0.826 29.480 30.300 0.011 0.000 0.864 56 R HN 0.511 nan 8.270 nan 0.000 0.440 57 I N -0.537 120.041 120.570 0.013 0.000 2.163 57 I HA -0.284 3.885 4.170 -0.003 0.000 0.243 57 I C 2.067 178.192 176.117 0.012 0.000 1.085 57 I CA 1.211 62.518 61.300 0.012 0.000 1.347 57 I CB -0.380 37.627 38.000 0.012 0.000 1.044 57 I HN -0.075 nan 8.210 nan 0.000 0.408 58 V N 0.513 120.437 119.914 0.017 0.000 2.343 58 V HA -0.291 3.828 4.120 -0.003 0.000 0.247 58 V C 2.489 178.590 176.094 0.011 0.000 1.051 58 V CA 1.944 64.256 62.300 0.019 0.000 1.036 58 V CB -0.526 31.316 31.823 0.031 0.000 0.654 58 V HN 0.441 nan 8.190 nan 0.000 0.451 59 E N -0.331 119.873 120.200 0.006 0.000 2.085 59 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 59 E C 2.247 178.845 176.600 -0.003 0.000 0.994 59 E CA 1.513 57.910 56.400 -0.004 0.000 0.801 59 E CB -0.007 29.688 29.700 -0.008 0.000 0.743 59 E HN 0.661 nan 8.360 nan 0.000 0.453 60 E N -0.033 120.167 120.200 0.001 0.000 2.158 60 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 60 E C 2.250 178.851 176.600 0.002 0.000 0.982 60 E CA 0.444 56.844 56.400 0.000 0.000 0.823 60 E CB 0.083 29.784 29.700 0.002 0.000 0.766 60 E HN 0.319 nan 8.360 nan 0.000 0.468 61 L N 0.690 121.916 121.223 0.004 0.000 2.156 61 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 61 L C 2.397 179.270 176.870 0.005 0.000 1.095 61 L CA 0.692 55.535 54.840 0.006 0.000 0.770 61 L CB -0.274 41.790 42.059 0.009 0.000 0.914 61 L HN 0.132 nan 8.230 nan 0.000 0.439 62 L N -0.807 120.419 121.223 0.004 0.000 2.156 62 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 62 L C 2.784 179.653 176.870 -0.002 0.000 1.095 62 L CA 0.912 55.753 54.840 0.002 0.000 0.770 62 L CB -0.472 41.586 42.059 -0.000 0.000 0.914 62 L HN 0.243 nan 8.230 nan 0.000 0.439 63 R N 0.151 120.649 120.500 -0.003 0.000 2.090 63 R HA -0.061 4.278 4.340 -0.003 0.000 0.228 63 R C 1.595 177.893 176.300 -0.003 0.000 1.110 63 R CA 0.933 57.030 56.100 -0.005 0.000 0.973 63 R CB -0.259 30.038 30.300 -0.006 0.000 0.869 63 R HN 0.492 nan 8.270 nan 0.000 0.440 64 G N 0.980 109.780 108.800 -0.001 0.000 2.175 64 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.265 64 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.265 64 G C 0.691 175.590 174.900 -0.001 0.000 0.979 64 G CA 0.928 46.028 45.100 -0.000 0.000 0.663 64 G HN 0.402 nan 8.290 nan 0.000 0.533 65 E N -0.506 119.693 120.200 -0.001 0.000 2.122 65 E HA 0.088 4.436 4.350 -0.003 0.000 0.190 65 E C 1.657 178.256 176.600 -0.001 0.000 0.977 65 E CA 0.692 57.091 56.400 -0.001 0.000 0.820 65 E CB -0.008 29.690 29.700 -0.002 0.000 0.770 65 E HN 0.679 nan 8.360 nan 0.000 0.462 66 M N 1.126 120.726 119.600 -0.000 0.000 2.367 66 M HA 0.189 4.667 4.480 -0.003 0.000 0.339 66 M C 0.491 176.791 176.300 0.001 0.000 1.177 66 M CA -0.530 54.770 55.300 0.000 0.000 1.068 66 M CB 1.634 34.234 32.600 0.000 0.000 1.602 66 M HN -0.178 nan 8.290 nan 0.000 0.457 67 S N 0.887 116.587 115.700 0.001 0.000 2.617 67 S HA 0.100 4.568 4.470 -0.003 0.000 0.269 67 S C 0.813 175.413 174.600 0.001 0.000 1.292 67 S CA -0.508 57.692 58.200 0.001 0.000 1.010 67 S CB 1.518 64.718 63.200 0.000 0.000 0.944 67 S HN 0.896 nan 8.310 nan 0.000 0.536 68 Q N 1.453 121.253 119.800 0.001 0.000 2.133 68 Q HA -0.221 4.118 4.340 -0.003 0.000 0.208 68 Q C 2.229 178.229 176.000 0.001 0.000 0.991 68 Q CA 1.800 57.604 55.803 0.001 0.000 0.867 68 Q CB -0.119 28.620 28.738 0.001 0.000 0.911 68 Q HN 0.823 nan 8.270 nan 0.000 0.417 69 R N -0.313 120.188 120.500 0.001 0.000 2.115 69 R HA -0.076 4.262 4.340 -0.003 0.000 0.226 69 R C 2.094 178.395 176.300 0.001 0.000 1.100 69 R CA 1.290 57.390 56.100 0.001 0.000 0.980 69 R CB 0.088 30.388 30.300 0.000 0.000 0.875 69 R HN 0.388 nan 8.270 nan 0.000 0.445 70 E N 0.296 120.496 120.200 0.001 0.000 2.110 70 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 70 E C 1.807 178.408 176.600 0.001 0.000 0.988 70 E CA 0.911 57.312 56.400 0.001 0.000 0.804 70 E CB -0.002 29.698 29.700 0.001 0.000 0.745 70 E HN 0.119 nan 8.360 nan 0.000 0.458 71 L N 1.318 122.542 121.223 0.001 0.000 2.083 71 L HA -0.204 4.135 4.340 -0.003 0.000 0.209 71 L C 2.340 179.211 176.870 0.002 0.000 1.083 71 L CA 1.617 56.458 54.840 0.002 0.000 0.752 71 L CB -0.289 41.772 42.059 0.002 0.000 0.899 71 L HN -0.012 nan 8.230 nan 0.000 0.433 72 K N -0.856 119.545 120.400 0.002 0.000 2.062 72 K HA -0.176 4.142 4.320 -0.003 0.000 0.205 72 K C 2.109 178.710 176.600 0.002 0.000 1.051 72 K CA 1.221 57.509 56.287 0.002 0.000 0.941 72 K CB -0.132 32.369 32.500 0.001 0.000 0.719 72 K HN 0.314 nan 8.250 nan 0.000 0.440 73 N N 0.482 119.183 118.700 0.002 0.000 2.080 73 N HA -0.133 4.605 4.740 -0.003 0.000 0.189 73 N C 1.333 176.844 175.510 0.002 0.000 1.036 73 N CA 1.167 54.218 53.050 0.002 0.000 0.846 73 N CB 0.156 38.644 38.487 0.001 0.000 1.015 73 N HN 0.241 nan 8.380 nan 0.000 0.423 74 E N 0.172 120.374 120.200 0.002 0.000 2.299 74 E HA -0.027 4.322 4.350 -0.003 0.000 0.193 74 E C 1.426 178.028 176.600 0.003 0.000 0.998 74 E CA 0.320 56.721 56.400 0.002 0.000 0.851 74 E CB 0.178 29.879 29.700 0.002 0.000 0.795 74 E HN 0.292 nan 8.360 nan 0.000 0.492 75 L N -0.899 120.326 121.223 0.003 0.000 2.575 75 L HA 0.267 4.606 4.340 -0.003 0.000 0.228 75 L C 1.320 178.193 176.870 0.005 0.000 1.075 75 L CA 0.912 55.755 54.840 0.005 0.000 0.867 75 L CB 0.159 42.221 42.059 0.005 0.000 1.097 75 L HN 0.205 nan 8.230 nan 0.000 0.485 76 G N -0.041 108.762 108.800 0.004 0.000 2.176 76 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.252 76 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.252 76 G C 0.379 175.282 174.900 0.004 0.000 1.024 76 G CA 0.258 45.361 45.100 0.004 0.000 0.755 76 G HN 0.631 nan 8.290 nan 0.000 0.507 77 A N 0.046 122.869 122.820 0.004 0.000 2.292 77 A HA 0.844 5.162 4.320 -0.003 0.000 0.319 77 A C 1.034 178.620 177.584 0.002 0.000 1.206 77 A CA 0.499 52.539 52.037 0.004 0.000 0.835 77 A CB 0.903 19.906 19.000 0.005 0.000 1.164 77 A HN 1.786 nan 8.150 nan 0.000 0.505 78 G N 1.038 109.839 108.800 0.001 0.000 2.414 78 G HA2 0.314 4.272 3.960 -0.003 0.000 0.236 78 G HA3 0.314 4.272 3.960 -0.003 0.000 0.236 78 G C 0.995 175.895 174.900 -0.000 0.000 1.293 78 G CA -0.458 44.642 45.100 0.000 0.000 0.869 78 G HN 0.669 nan 8.290 nan 0.000 0.556 79 I N 2.093 122.662 120.570 -0.001 0.000 2.194 79 I HA -0.322 3.846 4.170 -0.003 0.000 0.246 79 I C 3.034 179.150 176.117 -0.002 0.000 1.093 79 I CA 2.036 63.335 61.300 -0.001 0.000 1.355 79 I CB -0.778 37.221 38.000 -0.001 0.000 1.046 79 I HN 0.600 nan 8.210 nan 0.000 0.413 80 A N -0.024 122.795 122.820 -0.003 0.000 1.978 80 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 80 A C 2.330 179.911 177.584 -0.005 0.000 1.170 80 A CA 2.281 54.315 52.037 -0.004 0.000 0.636 80 A CB -0.894 18.102 19.000 -0.006 0.000 0.810 80 A HN 0.415 nan 8.150 nan 0.000 0.448 81 T N -0.032 114.520 114.554 -0.003 0.000 2.904 81 T HA 0.005 4.353 4.350 -0.003 0.000 0.267 81 T C 1.719 176.419 174.700 0.000 0.000 1.059 81 T CA 1.295 63.394 62.100 -0.002 0.000 1.137 81 T CB -0.306 68.562 68.868 -0.000 0.000 0.879 81 T HN 0.464 nan 8.240 nan 0.000 0.467 82 I N 0.868 121.438 120.570 0.001 0.000 2.233 82 I HA -0.118 4.051 4.170 -0.003 0.000 0.243 82 I C 2.662 178.780 176.117 0.002 0.000 1.093 82 I CA 1.025 62.326 61.300 0.002 0.000 1.380 82 I CB -0.558 37.443 38.000 0.002 0.000 1.067 82 I HN 0.199 nan 8.210 nan 0.000 0.413 83 T N 0.482 115.035 114.554 -0.000 0.000 2.746 83 T HA -0.183 4.165 4.350 -0.003 0.000 0.267 83 T C 2.076 176.774 174.700 -0.002 0.000 1.039 83 T CA 1.128 63.227 62.100 -0.001 0.000 1.142 83 T CB -0.251 68.615 68.868 -0.003 0.000 0.866 83 T HN 0.240 nan 8.240 nan 0.000 0.444 84 R N 0.757 121.254 120.500 -0.004 0.000 2.090 84 R HA -0.027 4.312 4.340 -0.003 0.000 0.228 84 R C 2.667 178.966 176.300 -0.002 0.000 1.110 84 R CA 1.407 57.503 56.100 -0.006 0.000 0.973 84 R CB -0.747 29.547 30.300 -0.010 0.000 0.869 84 R HN 0.470 nan 8.270 nan 0.000 0.440 85 G N -0.498 108.303 108.800 0.001 0.000 2.422 85 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 85 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 85 G C 1.455 176.360 174.900 0.008 0.000 1.140 85 G CA 0.728 45.832 45.100 0.007 0.000 0.775 85 G HN 0.344 nan 8.290 nan 0.000 0.545 86 S N 0.337 116.040 115.700 0.006 0.000 2.355 86 S HA -0.109 4.359 4.470 -0.003 0.000 0.222 86 S C 2.244 176.847 174.600 0.005 0.000 1.031 86 S CA 1.517 59.721 58.200 0.006 0.000 0.993 86 S CB -0.433 62.769 63.200 0.004 0.000 0.859 86 S HN 0.593 nan 8.310 nan 0.000 0.453 87 N N 0.635 119.336 118.700 0.002 0.000 2.120 87 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 87 N C 1.983 177.494 175.510 0.002 0.000 1.024 87 N CA 1.527 54.577 53.050 0.000 0.000 0.852 87 N CB -0.184 38.300 38.487 -0.004 0.000 1.003 87 N HN 0.558 nan 8.380 nan 0.000 0.424 88 S N 0.881 116.582 115.700 0.003 0.000 2.428 88 S HA -0.049 4.419 4.470 -0.003 0.000 0.230 88 S C 1.914 176.522 174.600 0.014 0.000 1.014 88 S CA 0.380 58.583 58.200 0.005 0.000 0.957 88 S CB -0.290 62.911 63.200 0.001 0.000 0.784 88 S HN 0.158 nan 8.310 nan 0.000 0.499 89 L N 3.005 124.239 121.223 0.017 0.000 2.093 89 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 89 L C 2.438 179.321 176.870 0.021 0.000 1.085 89 L CA 1.998 56.852 54.840 0.024 0.000 0.755 89 L CB -0.799 41.274 42.059 0.024 0.000 0.904 89 L HN 0.551 nan 8.230 nan 0.000 0.435 90 K N -0.786 119.623 120.400 0.015 0.000 2.097 90 K HA -0.032 4.287 4.320 -0.003 0.000 0.205 90 K C 1.762 178.369 176.600 0.012 0.000 1.050 90 K CA 1.388 57.682 56.287 0.012 0.000 0.938 90 K CB -0.665 31.840 32.500 0.008 0.000 0.718 90 K HN 0.228 nan 8.250 nan 0.000 0.442 91 A N 1.459 124.285 122.820 0.010 0.000 2.168 91 A HA 0.262 4.580 4.320 -0.003 0.000 0.215 91 A C 1.184 178.776 177.584 0.013 0.000 1.152 91 A CA 0.462 52.504 52.037 0.008 0.000 0.716 91 A CB -0.453 18.549 19.000 0.002 0.000 0.794 91 A HN 0.492 nan 8.150 nan 0.000 0.465 92 A N 1.547 124.379 122.820 0.020 0.000 2.462 92 A HA 0.503 4.821 4.320 -0.003 0.000 0.243 92 A C -2.062 175.538 177.584 0.026 0.000 1.076 92 A CA -1.218 50.835 52.037 0.028 0.000 0.773 92 A CB -0.241 18.783 19.000 0.039 0.000 1.010 92 A HN 0.310 nan 8.150 nan 0.000 0.493 93 P HA -0.019 nan 4.420 nan 0.000 0.268 93 P C 1.129 178.446 177.300 0.030 0.000 1.204 93 P CA -0.054 63.059 63.100 0.021 0.000 0.768 93 P CB 0.963 32.672 31.700 0.014 0.000 0.842 94 V N 3.150 123.079 119.914 0.027 0.000 2.370 94 V HA -0.273 3.845 4.120 -0.003 0.000 0.252 94 V C 2.252 178.375 176.094 0.048 0.000 1.068 94 V CA 2.545 64.866 62.300 0.034 0.000 1.061 94 V CB -0.991 30.848 31.823 0.026 0.000 0.656 94 V HN 0.741 nan 8.190 nan 0.000 0.455 95 E N -0.873 119.351 120.200 0.039 0.000 2.153 95 E HA -0.241 4.108 4.350 -0.003 0.000 0.194 95 E C 2.093 178.742 176.600 0.082 0.000 0.988 95 E CA 1.687 58.114 56.400 0.045 0.000 0.811 95 E CB -0.143 29.562 29.700 0.009 0.000 0.746 95 E HN 0.610 nan 8.360 nan 0.000 0.466 96 L N 1.186 122.453 121.223 0.073 0.000 2.023 96 L HA -0.067 4.271 4.340 -0.003 0.000 0.205 96 L C 2.280 179.264 176.870 0.189 0.000 1.073 96 L CA 1.622 56.536 54.840 0.123 0.000 0.745 96 L CB -0.531 41.576 42.059 0.080 0.000 0.900 96 L HN -0.040 nan 8.230 nan 0.000 0.435 97 R N -0.697 119.875 120.500 0.119 0.000 2.113 97 R HA -0.233 4.105 4.340 -0.003 0.000 0.244 97 R C 2.293 178.654 176.300 0.103 0.000 1.142 97 R CA 2.291 58.449 56.100 0.097 0.000 0.953 97 R CB -0.413 29.924 30.300 0.062 0.000 0.860 97 R HN 0.581 nan 8.270 nan 0.000 0.438 98 Q N -1.110 118.758 119.800 0.112 0.000 2.050 98 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 98 Q C 1.872 177.956 176.000 0.140 0.000 0.980 98 Q CA 1.726 57.591 55.803 0.104 0.000 0.840 98 Q CB -0.289 28.508 28.738 0.099 0.000 0.898 98 Q HN 0.440 nan 8.270 nan 0.000 0.424 99 W N 1.387 122.687 121.300 0.000 0.000 2.355 99 W HA -0.174 4.484 4.660 -0.004 0.000 0.309 99 W C 1.717 178.235 176.519 -0.000 0.000 1.206 99 W CA 1.339 58.683 57.345 -0.002 0.000 1.284 99 W CB -0.292 29.166 29.460 -0.003 0.000 1.145 99 W HN 0.036 nan 8.180 nan 0.000 0.502 100 L N 0.221 121.532 121.223 0.147 0.000 2.083 100 L HA -0.231 4.108 4.340 -0.003 0.000 0.209 100 L C 2.347 179.153 176.870 -0.107 0.000 1.083 100 L CA 1.770 56.593 54.840 -0.029 0.000 0.752 100 L CB -0.872 41.241 42.059 0.091 0.000 0.899 100 L HN 0.045 nan 8.230 nan 0.000 0.433 101 E N -0.138 120.032 120.200 -0.049 0.000 2.077 101 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 101 E C 2.059 178.600 176.600 -0.099 0.000 0.989 101 E CA 1.317 57.685 56.400 -0.053 0.000 0.800 101 E CB 0.029 29.719 29.700 -0.017 0.000 0.746 101 E HN 0.387 nan 8.360 nan 0.000 0.452 102 E N 0.047 120.165 120.200 -0.137 0.000 2.038 102 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 102 E C 1.960 178.410 176.600 -0.251 0.000 1.000 102 E CA 1.455 57.749 56.400 -0.176 0.000 0.803 102 E CB 0.121 29.694 29.700 -0.213 0.000 0.750 102 E HN 0.024 nan 8.360 nan 0.000 0.448 103 V N 0.241 119.909 119.914 -0.410 0.000 2.331 103 V HA -0.151 3.967 4.120 -0.003 0.000 0.242 103 V C 2.231 178.172 176.094 -0.254 0.000 1.034 103 V CA 1.376 63.419 62.300 -0.428 0.000 1.027 103 V CB -0.357 30.985 31.823 -0.802 0.000 0.667 103 V HN 0.297 nan 8.190 nan 0.000 0.457 104 L N 0.084 121.185 121.223 -0.205 0.000 2.313 104 L HA 0.081 4.419 4.340 -0.003 0.000 0.214 104 L C 0.994 177.814 176.870 -0.084 0.000 1.119 104 L CA 0.798 55.567 54.840 -0.118 0.000 0.809 104 L CB -0.090 41.920 42.059 -0.082 0.000 0.933 104 L HN 0.458 nan 8.230 nan 0.000 0.449 105 L N -3.262 117.908 121.223 -0.089 0.000 2.527 105 L HA 0.429 4.767 4.340 -0.003 0.000 0.261 105 L C -0.046 176.785 176.870 -0.066 0.000 1.534 105 L CA 0.153 54.956 54.840 -0.062 0.000 0.757 105 L CB 0.499 42.531 42.059 -0.044 0.000 0.999 105 L HN -0.085 nan 8.230 nan 0.000 0.517 106 K N -0.803 119.551 120.400 -0.077 0.000 1.492 106 K HA 0.078 4.396 4.320 -0.003 0.000 0.105 106 K C -0.088 176.462 176.600 -0.083 0.000 2.196 106 K CA 0.365 56.608 56.287 -0.074 0.000 0.954 106 K CB 0.229 32.682 32.500 -0.078 0.000 2.370 106 K HN 0.344 nan 8.250 nan 0.000 0.332 107 S N 2.091 117.733 115.700 -0.096 0.000 3.740 107 S HA -0.193 4.275 4.470 -0.003 0.000 0.856 107 S C -0.519 174.024 174.600 -0.095 0.000 1.243 107 S CA 1.901 60.044 58.200 -0.094 0.000 0.842 107 S CB -0.026 63.137 63.200 -0.062 0.000 1.015 107 S HN 0.626 nan 8.310 nan 0.000 0.290 108 D N 0.000 120.338 120.400 -0.103 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 108 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 108 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683