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 1wjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGL EEELLRIAKK LEKMVSRKKT EGALDLLKKL NSCQMSIQLL DATA SEQUENCE QTTRIGVAVN GVRKHCSDKE VVSLAKVLIK NWKRLLDSPR TTKGERESGP DATA SEQUENCE SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.950 116.650 115.700 -0.001 0.000 2.573 2 S HA -0.023 4.447 4.470 -0.001 0.000 0.277 2 S C 0.170 174.769 174.600 -0.000 0.000 1.346 2 S CA -0.299 57.901 58.200 -0.001 0.000 1.034 2 S CB 0.912 64.112 63.200 -0.000 0.000 0.879 2 S HN -0.203 8.106 8.310 -0.001 0.000 0.528 3 S N 1.535 117.235 115.700 0.000 0.000 2.572 3 S HA -0.114 4.356 4.470 0.000 0.000 0.279 3 S C 0.747 175.348 174.600 0.001 0.000 1.341 3 S CA 0.712 58.912 58.200 0.000 0.000 1.043 3 S CB 0.351 63.551 63.200 0.000 0.000 0.887 3 S HN 0.217 8.527 8.310 -0.000 0.000 0.516 4 G N 2.374 111.175 108.800 0.001 0.000 2.650 4 G HA2 -0.216 3.745 3.960 0.002 0.000 0.686 4 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 4 G C -1.646 173.255 174.900 0.002 0.000 1.205 4 G CA -0.664 44.437 45.100 0.002 0.000 0.781 4 G HN -0.017 8.274 8.290 0.001 0.000 0.648 5 S N 0.468 116.169 115.700 0.002 0.000 2.669 5 S HA 0.291 4.763 4.470 0.003 0.000 0.315 5 S C -0.720 173.882 174.600 0.003 0.000 1.106 5 S CA -0.275 57.926 58.200 0.003 0.000 1.107 5 S CB 0.109 63.312 63.200 0.004 0.000 0.990 5 S HN 0.120 8.431 8.310 0.003 0.000 0.471 6 S N 4.705 120.407 115.700 0.003 0.000 2.333 6 S HA 0.241 4.714 4.470 0.004 0.000 0.250 6 S C -0.453 174.149 174.600 0.003 0.000 0.959 6 S CA -0.061 58.141 58.200 0.003 0.000 1.037 6 S CB 0.644 63.845 63.200 0.003 0.000 1.215 6 S HN 0.286 8.598 8.310 0.002 0.000 0.410 7 G N 3.563 112.365 108.800 0.003 0.000 2.366 7 G HA2 0.026 3.987 3.960 0.003 0.000 0.190 7 G HA3 0.026 3.987 3.960 0.002 0.000 0.190 7 G C -1.668 173.234 174.900 0.003 0.000 1.299 7 G CA -0.518 44.584 45.100 0.003 0.000 1.056 7 G HN 0.541 8.834 8.290 0.004 0.000 0.468 8 M N 1.196 120.797 119.600 0.002 0.000 2.368 8 M HA 0.453 4.934 4.480 0.003 0.000 0.311 8 M C -0.436 175.864 176.300 0.001 0.000 1.168 8 M CA 0.059 55.360 55.300 0.002 0.000 1.044 8 M CB 1.005 33.605 32.600 0.000 0.000 1.506 8 M HN 0.025 8.316 8.290 0.001 0.000 0.475 9 G N -0.561 108.239 108.800 0.000 0.000 1.927 9 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.076 9 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.076 9 G C -0.646 174.253 174.900 -0.001 0.000 0.850 9 G CA 0.062 45.161 45.100 -0.001 0.000 1.089 9 G HN -0.102 8.188 8.290 0.001 0.000 0.317 10 L N 1.542 122.767 121.223 0.003 0.000 3.461 10 L HA -0.562 3.986 4.340 0.011 -0.201 0.094 10 L C 0.596 177.465 176.870 -0.002 0.000 4.424 10 L CA 1.989 56.832 54.840 0.006 0.000 0.523 10 L CB -1.047 41.017 42.059 0.008 0.000 3.542 10 L HN -0.158 8.075 8.230 0.005 0.000 0.792 11 E N -0.642 119.552 120.200 -0.011 0.000 2.197 11 E HA -0.584 3.747 4.350 -0.032 0.000 0.205 11 E C 1.404 177.993 176.600 -0.018 0.000 1.029 11 E CA 3.498 59.885 56.400 -0.023 0.000 0.828 11 E CB -0.194 29.491 29.700 -0.026 0.000 0.737 11 E HN 0.323 8.637 8.360 -0.011 0.040 0.464 12 E N -1.909 118.285 120.200 -0.010 0.000 2.006 12 E HA -0.350 3.993 4.350 -0.011 0.000 0.192 12 E C 1.765 178.363 176.600 -0.003 0.000 0.993 12 E CA 3.368 59.763 56.400 -0.007 0.000 0.808 12 E CB -0.606 29.091 29.700 -0.005 0.000 0.764 12 E HN 0.058 8.399 8.360 -0.008 0.014 0.449 13 E N 0.089 120.290 120.200 0.003 0.000 2.130 13 E HA -0.276 4.079 4.350 0.009 0.000 0.196 13 E C 2.350 178.958 176.600 0.015 0.000 0.998 13 E CA 2.644 59.050 56.400 0.010 0.000 0.806 13 E CB -0.729 28.980 29.700 0.015 0.000 0.738 13 E HN -0.091 8.271 8.360 0.003 0.000 0.459 14 L N -0.642 120.587 121.223 0.011 0.000 1.989 14 L HA -0.433 3.930 4.340 0.037 0.000 0.211 14 L C 2.184 179.055 176.870 0.000 0.000 1.071 14 L CA 3.139 57.986 54.840 0.011 0.000 0.749 14 L CB -0.226 41.825 42.059 -0.013 0.000 0.890 14 L HN 0.485 8.598 8.230 0.005 0.120 0.431 15 L N -1.600 119.616 121.223 -0.013 0.000 1.994 15 L HA -0.420 3.906 4.340 -0.023 0.000 0.208 15 L C 2.436 179.303 176.870 -0.004 0.000 1.071 15 L CA 3.529 58.360 54.840 -0.016 0.000 0.745 15 L CB -0.570 41.477 42.059 -0.020 0.000 0.892 15 L HN -0.394 7.758 8.230 -0.016 0.068 0.431 16 R N -1.536 118.964 120.500 0.000 0.000 2.133 16 R HA -0.426 3.915 4.340 0.001 0.000 0.247 16 R C 2.890 179.195 176.300 0.010 0.000 1.151 16 R CA 3.629 59.731 56.100 0.004 0.000 0.971 16 R CB -0.242 30.061 30.300 0.005 0.000 0.866 16 R HN 0.178 8.340 8.270 -0.001 0.107 0.447 17 I N -0.671 119.909 120.570 0.018 0.000 2.110 17 I HA -0.503 3.681 4.170 0.025 0.000 0.236 17 I C 1.340 177.474 176.117 0.028 0.000 1.068 17 I CA 3.747 65.065 61.300 0.029 0.000 1.333 17 I CB -0.192 37.837 38.000 0.048 0.000 1.054 17 I HN -0.088 8.035 8.210 0.019 0.098 0.402 18 A N 0.313 123.150 122.820 0.028 0.000 1.882 18 A HA -0.553 3.791 4.320 0.040 0.000 0.220 18 A C 1.928 179.517 177.584 0.008 0.000 1.253 18 A CA 3.584 55.634 52.037 0.022 0.000 0.664 18 A CB -1.117 17.884 19.000 0.003 0.000 0.838 18 A HN 0.065 8.231 8.150 0.027 0.000 0.460 19 K N -2.730 117.670 120.400 0.001 0.000 2.077 19 K HA -0.435 3.880 4.320 -0.008 0.000 0.213 19 K C 2.457 179.056 176.600 -0.002 0.000 1.051 19 K CA 3.609 59.893 56.287 -0.004 0.000 0.929 19 K CB -0.531 31.966 32.500 -0.004 0.000 0.715 19 K HN 0.018 8.268 8.250 -0.001 0.000 0.451 20 K N -0.511 119.891 120.400 0.003 0.000 2.009 20 K HA -0.275 4.045 4.320 0.001 0.000 0.210 20 K C 2.465 179.066 176.600 0.000 0.000 1.049 20 K CA 3.118 59.407 56.287 0.003 0.000 0.929 20 K CB -0.187 32.318 32.500 0.009 0.000 0.714 20 K HN -0.475 7.704 8.250 0.007 0.075 0.440 21 L N -1.068 120.158 121.223 0.006 0.000 1.961 21 L HA -0.486 3.853 4.340 -0.001 0.000 0.210 21 L C 1.996 178.853 176.870 -0.022 0.000 1.072 21 L CA 3.444 58.284 54.840 0.000 0.000 0.749 21 L CB -0.519 41.552 42.059 0.020 0.000 0.889 21 L HN 0.303 8.372 8.230 0.014 0.169 0.432 22 E N -2.338 117.849 120.200 -0.021 0.000 2.136 22 E HA -0.528 3.788 4.350 -0.057 0.000 0.202 22 E C 2.522 179.096 176.600 -0.043 0.000 1.019 22 E CA 3.396 59.773 56.400 -0.038 0.000 0.819 22 E CB -0.798 28.887 29.700 -0.025 0.000 0.739 22 E HN 0.546 8.789 8.360 -0.007 0.113 0.458 23 K N -0.544 119.840 120.400 -0.026 0.000 2.002 23 K HA -0.304 4.003 4.320 -0.021 0.000 0.209 23 K C 2.473 179.058 176.600 -0.025 0.000 1.048 23 K CA 3.049 59.324 56.287 -0.021 0.000 0.930 23 K CB -0.073 32.421 32.500 -0.011 0.000 0.714 23 K HN 0.006 8.057 8.250 -0.018 0.189 0.438 24 M N -1.247 118.339 119.600 -0.022 0.000 2.088 24 M HA -0.445 4.031 4.480 -0.008 0.000 0.256 24 M C 2.746 179.024 176.300 -0.037 0.000 1.071 24 M CA 3.832 59.121 55.300 -0.019 0.000 1.097 24 M CB -0.154 32.439 32.600 -0.011 0.000 1.315 24 M HN 0.000 8.223 8.290 -0.018 0.057 0.406 25 V N -0.923 118.939 119.914 -0.087 0.000 2.282 25 V HA -0.463 3.545 4.120 -0.187 0.000 0.249 25 V C 3.130 179.143 176.094 -0.135 0.000 1.057 25 V CA 4.223 66.402 62.300 -0.202 0.000 1.032 25 V CB -0.701 30.915 31.823 -0.345 0.000 0.645 25 V HN 0.364 8.505 8.190 -0.083 0.000 0.447 26 S N 0.806 116.455 115.700 -0.086 0.000 2.370 26 S HA -0.299 4.150 4.470 -0.035 0.000 0.226 26 S C 1.530 176.128 174.600 -0.003 0.000 1.033 26 S CA 2.988 61.166 58.200 -0.036 0.000 1.011 26 S CB -0.069 63.115 63.200 -0.026 0.000 0.852 26 S HN -0.167 8.026 8.310 -0.082 0.069 0.457 27 R N -2.832 117.666 120.500 -0.003 0.000 2.313 27 R HA 0.075 4.423 4.340 0.014 0.000 0.199 27 R C -1.159 175.156 176.300 0.026 0.000 0.958 27 R CA -1.293 54.814 56.100 0.011 0.000 1.047 27 R CB -0.055 30.248 30.300 0.006 0.000 0.955 27 R HN -0.387 7.690 8.270 -0.014 0.185 0.481 28 K N -1.485 118.938 120.400 0.039 0.000 4.418 28 K HA -0.358 4.069 4.320 0.113 -0.039 0.285 28 K C -0.509 176.124 176.600 0.054 0.000 0.874 28 K CA 1.469 57.805 56.287 0.082 0.000 0.844 28 K CB -2.002 30.565 32.500 0.111 0.000 1.691 28 K HN -0.048 8.046 8.250 0.019 0.167 0.433 29 K N -0.303 120.121 120.400 0.040 0.000 2.763 29 K HA 0.068 4.406 4.320 0.031 0.000 0.207 29 K C -1.283 175.334 176.600 0.028 0.000 1.532 29 K CA -0.195 56.110 56.287 0.029 0.000 1.059 29 K CB 1.891 34.402 32.500 0.018 0.000 1.854 29 K HN -0.290 7.979 8.250 0.032 0.000 0.497 30 T N -3.767 110.800 114.554 0.021 0.000 2.648 30 T HA -0.352 4.006 4.350 0.012 0.000 0.488 30 T C 0.039 174.750 174.700 0.017 0.000 0.793 30 T CA 0.811 62.922 62.100 0.020 0.000 2.554 30 T CB -1.828 67.059 68.868 0.032 0.000 1.654 30 T HN -0.048 8.201 8.240 0.014 0.000 0.499 31 E N 4.694 124.902 120.200 0.012 0.000 2.207 31 E HA 0.081 4.437 4.350 0.011 0.000 0.197 31 E C 0.275 176.880 176.600 0.008 0.000 0.914 31 E CA 1.209 57.615 56.400 0.010 0.000 0.914 31 E CB 1.528 31.233 29.700 0.009 0.000 0.893 31 E HN -0.419 7.948 8.360 0.010 0.000 0.479 32 G N -0.124 108.680 108.800 0.008 0.000 4.637 32 G HA2 0.389 4.409 3.960 0.006 0.000 0.308 32 G HA3 0.389 4.353 3.960 0.007 0.000 0.308 32 G C -0.979 173.926 174.900 0.008 0.000 1.377 32 G CA -0.858 44.246 45.100 0.007 0.000 1.176 32 G HN -0.100 8.195 8.290 0.008 0.000 0.601 33 A N 2.740 125.564 122.820 0.008 0.000 1.898 33 A HA -0.076 4.251 4.320 0.012 0.000 0.214 33 A C 1.291 178.878 177.584 0.005 0.000 1.183 33 A CA 2.374 54.416 52.037 0.009 0.000 0.622 33 A CB -0.218 18.788 19.000 0.010 0.000 0.824 33 A HN -0.268 7.834 8.150 0.008 0.053 0.444 34 L N -0.660 120.563 121.223 0.001 0.000 1.978 34 L HA -0.478 3.855 4.340 -0.011 0.000 0.218 34 L C 0.964 177.833 176.870 -0.002 0.000 1.075 34 L CA 4.075 58.912 54.840 -0.005 0.000 0.767 34 L CB -0.452 41.604 42.059 -0.006 0.000 0.890 34 L HN 0.237 8.468 8.230 0.001 0.000 0.434 35 D N -2.037 118.364 120.400 0.003 0.000 2.133 35 D HA -0.436 4.206 4.640 0.004 0.000 0.192 35 D C 2.379 178.686 176.300 0.011 0.000 1.001 35 D CA 4.135 58.138 54.000 0.006 0.000 0.844 35 D CB -0.653 40.151 40.800 0.007 0.000 0.944 35 D HN 0.186 8.558 8.370 0.003 0.000 0.447 36 L N -1.179 120.053 121.223 0.015 0.000 1.976 36 L HA -0.492 3.865 4.340 0.029 0.000 0.209 36 L C 1.903 178.792 176.870 0.031 0.000 1.071 36 L CA 3.260 58.115 54.840 0.026 0.000 0.746 36 L CB -0.184 41.892 42.059 0.028 0.000 0.890 36 L HN -0.997 7.168 8.230 0.012 0.073 0.432 37 L N -1.883 119.350 121.223 0.016 0.000 1.990 37 L HA -0.586 3.759 4.340 0.009 0.000 0.213 37 L C 2.009 178.873 176.870 -0.010 0.000 1.072 37 L CA 3.772 58.609 54.840 -0.005 0.000 0.755 37 L CB -0.997 41.041 42.059 -0.034 0.000 0.889 37 L HN 0.740 8.850 8.230 0.010 0.126 0.432 38 K N -1.089 119.306 120.400 -0.008 0.000 2.001 38 K HA -0.504 3.804 4.320 -0.020 0.000 0.223 38 K C 2.489 179.095 176.600 0.010 0.000 1.055 38 K CA 3.427 59.709 56.287 -0.007 0.000 0.965 38 K CB -0.490 32.008 32.500 -0.003 0.000 0.730 38 K HN 0.662 8.777 8.250 -0.007 0.131 0.449 39 K N -1.554 118.859 120.400 0.022 0.000 2.032 39 K HA -0.338 4.000 4.320 0.029 0.000 0.218 39 K C 3.015 179.651 176.600 0.060 0.000 1.054 39 K CA 2.759 59.068 56.287 0.036 0.000 0.941 39 K CB -0.375 32.147 32.500 0.037 0.000 0.720 39 K HN -0.593 7.669 8.250 0.019 0.000 0.449 40 L N -1.218 120.056 121.223 0.084 0.000 2.010 40 L HA -0.518 3.938 4.340 0.193 0.000 0.219 40 L C 1.951 178.900 176.870 0.131 0.000 1.077 40 L CA 3.487 58.424 54.840 0.162 0.000 0.773 40 L CB -0.847 41.347 42.059 0.225 0.000 0.892 40 L HN 0.079 8.353 8.230 0.073 0.000 0.436 41 N N -3.053 115.665 118.700 0.030 0.000 2.137 41 N HA -0.311 4.400 4.740 -0.049 0.000 0.190 41 N C 0.604 176.132 175.510 0.030 0.000 1.017 41 N CA 2.788 55.831 53.050 -0.012 0.000 0.859 41 N CB 0.024 38.482 38.487 -0.049 0.000 1.002 41 N HN 0.270 8.483 8.380 0.001 0.168 0.428 42 S N -1.654 114.068 115.700 0.037 0.000 2.582 42 S HA 0.056 4.546 4.470 0.032 0.000 0.249 42 S C -1.052 173.580 174.600 0.053 0.000 1.072 42 S CA -0.673 57.549 58.200 0.037 0.000 1.115 42 S CB -0.311 62.903 63.200 0.023 0.000 0.790 42 S HN -0.283 7.925 8.310 0.034 0.123 0.459 43 C N 0.352 119.702 119.300 0.084 0.000 2.442 43 C HA 0.220 4.717 4.460 0.062 0.000 0.335 43 C C -1.741 173.315 174.990 0.110 0.000 1.134 43 C CA -1.507 57.565 59.018 0.089 0.000 1.344 43 C CB 1.942 29.742 27.740 0.099 0.000 1.956 43 C HN 0.029 8.166 8.230 0.106 0.157 0.438 44 Q N 6.262 126.106 119.800 0.073 0.000 2.317 44 Q HA -0.283 4.108 4.340 0.085 0.000 0.286 44 Q C -1.130 174.907 176.000 0.061 0.000 1.198 44 Q CA 0.856 56.700 55.803 0.068 0.000 0.973 44 Q CB -0.384 28.378 28.738 0.039 0.000 1.207 44 Q HN 0.242 8.544 8.270 0.053 0.000 0.416 45 M N 6.074 125.735 119.600 0.102 0.000 2.291 45 M HA 0.142 4.599 4.480 -0.038 0.000 0.324 45 M C -1.971 174.311 176.300 -0.030 0.000 1.148 45 M CA -0.513 54.796 55.300 0.014 0.000 1.104 45 M CB 1.419 34.047 32.600 0.047 0.000 1.483 45 M HN -0.367 8.023 8.290 0.167 0.000 0.467 46 S N 0.848 116.481 115.700 -0.111 0.000 2.618 46 S HA 0.265 4.709 4.470 -0.044 0.000 0.277 46 S C 0.077 174.602 174.600 -0.126 0.000 1.138 46 S CA -1.910 56.241 58.200 -0.082 0.000 0.844 46 S CB 3.197 66.365 63.200 -0.054 0.000 1.127 46 S HN 0.063 8.264 8.310 -0.181 0.000 0.474 47 I N 3.170 123.691 120.570 -0.082 0.000 2.113 47 I HA -0.540 3.567 4.170 -0.105 0.000 0.238 47 I C 1.670 177.733 176.117 -0.091 0.000 1.070 47 I CA 5.023 66.273 61.300 -0.083 0.000 1.332 47 I CB -0.124 37.850 38.000 -0.044 0.000 1.044 47 I HN 0.631 8.811 8.210 -0.051 0.000 0.402 48 Q N -0.686 119.072 119.800 -0.069 0.000 2.112 48 Q HA -0.222 4.084 4.340 -0.057 0.000 0.206 48 Q C 2.518 178.467 176.000 -0.084 0.000 0.987 48 Q CA 3.618 59.383 55.803 -0.063 0.000 0.858 48 Q CB -0.637 28.073 28.738 -0.046 0.000 0.905 48 Q HN 0.099 8.336 8.270 -0.055 0.000 0.420 49 L N -1.952 119.209 121.223 -0.102 0.000 2.109 49 L HA -0.217 4.064 4.340 -0.098 0.000 0.207 49 L C 2.416 179.175 176.870 -0.184 0.000 1.086 49 L CA 2.395 57.161 54.840 -0.124 0.000 0.760 49 L CB -0.465 41.523 42.059 -0.118 0.000 0.910 49 L HN -0.038 8.064 8.230 -0.097 0.070 0.437 50 L N -2.873 118.209 121.223 -0.234 0.000 2.189 50 L HA -0.361 3.702 4.340 -0.461 0.000 0.214 50 L C 2.068 178.815 176.870 -0.206 0.000 1.097 50 L CA 2.935 57.585 54.840 -0.316 0.000 0.764 50 L CB -0.564 41.304 42.059 -0.318 0.000 0.900 50 L HN 0.729 8.615 8.230 -0.208 0.220 0.436 51 Q N -3.599 116.118 119.800 -0.139 0.000 2.165 51 Q HA -0.174 4.111 4.340 -0.092 0.000 0.197 51 Q C 1.870 177.820 176.000 -0.085 0.000 0.952 51 Q CA 2.443 58.189 55.803 -0.095 0.000 0.848 51 Q CB 0.414 29.111 28.738 -0.068 0.000 0.931 51 Q HN -0.629 7.410 8.270 -0.128 0.155 0.470 52 T N -2.709 111.794 114.554 -0.086 0.000 2.668 52 T HA -0.221 4.096 4.350 -0.055 0.000 0.262 52 T C 2.035 176.689 174.700 -0.076 0.000 1.045 52 T CA 3.027 65.086 62.100 -0.069 0.000 1.152 52 T CB 0.456 69.287 68.868 -0.062 0.000 0.864 52 T HN -0.473 7.640 8.240 -0.093 0.071 0.419 53 T N -2.732 111.760 114.554 -0.103 0.000 2.962 53 T HA -0.232 4.075 4.350 -0.072 0.000 0.270 53 T C 0.731 175.366 174.700 -0.109 0.000 1.088 53 T CA 1.969 64.006 62.100 -0.104 0.000 1.127 53 T CB 0.738 69.525 68.868 -0.134 0.000 0.883 53 T HN 0.113 8.163 8.240 -0.123 0.116 0.493 54 R N -1.819 118.603 120.500 -0.131 0.000 3.591 54 R HA -0.424 4.048 4.340 -0.127 -0.209 0.268 54 R C 0.017 176.257 176.300 -0.100 0.000 1.102 54 R CA 1.542 57.577 56.100 -0.109 0.000 0.732 54 R CB -1.926 28.337 30.300 -0.062 0.000 1.117 54 R HN -0.487 7.494 8.270 -0.143 0.203 0.472 55 I N -1.069 119.398 120.570 -0.172 0.000 2.493 55 I HA -0.213 3.960 4.170 0.006 0.000 0.254 55 I C 0.695 176.828 176.117 0.027 0.000 1.160 55 I CA 1.341 62.590 61.300 -0.084 0.000 1.445 55 I CB 0.001 37.935 38.000 -0.110 0.000 1.086 55 I HN -0.850 7.180 8.210 -0.259 0.025 0.433 56 G N -0.844 107.864 108.800 -0.154 0.000 2.505 56 G HA2 -0.398 3.855 3.960 0.489 0.000 0.220 56 G HA3 -0.398 3.568 3.960 0.011 0.000 0.220 56 G C 0.928 175.938 174.900 0.183 0.000 1.145 56 G CA 2.527 47.698 45.100 0.118 0.000 0.761 56 G HN 0.229 8.296 8.290 -0.335 0.022 0.571 57 V N 1.765 121.725 119.914 0.076 0.000 2.719 57 V HA -0.153 4.014 4.120 0.078 0.000 0.252 57 V C 1.010 177.144 176.094 0.068 0.000 1.065 57 V CA 1.115 63.453 62.300 0.064 0.000 1.086 57 V CB -0.450 31.389 31.823 0.025 0.000 0.700 57 V HN -0.797 7.404 8.190 0.019 -0.000 0.467 58 A N 1.202 124.068 122.820 0.077 0.000 1.845 58 A HA -0.219 4.275 4.320 0.021 -0.162 0.215 58 A C 2.278 179.917 177.584 0.091 0.000 1.195 58 A CA 2.992 55.068 52.037 0.066 0.000 0.616 58 A CB -0.709 18.335 19.000 0.073 0.000 0.832 58 A HN -0.725 7.333 8.150 0.072 0.136 0.443 59 V N -0.890 119.130 119.914 0.177 0.000 2.219 59 V HA -0.722 3.450 4.120 0.086 0.000 0.248 59 V C 1.793 177.936 176.094 0.081 0.000 1.053 59 V CA 4.840 67.218 62.300 0.130 0.000 1.009 59 V CB -0.530 31.382 31.823 0.148 0.000 0.636 59 V HN 0.360 8.721 8.190 0.285 0.000 0.445 60 N N -0.543 118.219 118.700 0.104 0.000 2.069 60 N HA -0.498 4.280 4.740 0.065 0.000 0.196 60 N C 1.940 177.498 175.510 0.081 0.000 1.024 60 N CA 3.451 56.550 53.050 0.082 0.000 0.869 60 N CB -0.275 38.265 38.487 0.089 0.000 1.035 60 N HN -0.605 7.868 8.380 0.155 0.000 0.434 61 G N -1.490 107.346 108.800 0.059 0.000 2.503 61 G HA2 -0.318 3.678 3.960 0.060 0.000 0.221 61 G HA3 -0.318 3.631 3.960 -0.067 -0.029 0.221 61 G C 1.725 176.645 174.900 0.034 0.000 1.131 61 G CA 2.362 47.469 45.100 0.012 0.000 0.756 61 G HN 0.359 8.507 8.290 0.057 0.176 0.572 62 V N 2.098 122.035 119.914 0.037 0.000 2.302 62 V HA -0.373 3.786 4.120 0.064 0.000 0.243 62 V C 1.203 177.347 176.094 0.083 0.000 1.036 62 V CA 2.753 65.087 62.300 0.056 0.000 1.020 62 V CB -0.383 31.457 31.823 0.028 0.000 0.657 62 V HN -0.021 8.054 8.190 0.035 0.136 0.453 63 R N -1.406 119.129 120.500 0.057 0.000 2.211 63 R HA -0.457 3.899 4.340 0.027 0.000 0.240 63 R C 1.631 177.967 176.300 0.059 0.000 1.144 63 R CA 3.221 59.345 56.100 0.041 0.000 0.992 63 R CB -0.230 30.084 30.300 0.023 0.000 0.869 63 R HN -0.005 8.188 8.270 0.046 0.105 0.462 64 K N -4.026 116.440 120.400 0.110 0.000 2.214 64 K HA -0.069 4.280 4.320 0.049 0.000 0.201 64 K C 1.324 177.975 176.600 0.086 0.000 1.049 64 K CA 1.592 57.943 56.287 0.107 0.000 0.978 64 K CB 0.348 32.942 32.500 0.157 0.000 0.842 64 K HN -0.225 7.952 8.250 0.142 0.158 0.474 65 H N -2.068 117.007 119.070 0.008 0.000 2.555 65 H HA 0.018 4.577 4.556 0.006 0.000 0.283 65 H C -1.172 174.159 175.328 0.004 0.000 1.037 65 H CA 0.876 56.928 56.048 0.007 0.000 1.169 65 H CB 0.352 30.120 29.762 0.009 0.000 1.375 65 H HN -0.354 7.964 8.280 0.378 0.188 0.582 66 C N -2.712 116.644 119.300 0.093 0.000 2.701 66 C HA 0.142 4.629 4.460 0.045 0.000 0.336 66 C C -1.896 173.108 174.990 0.024 0.000 1.123 66 C CA -0.997 58.051 59.018 0.050 0.000 1.326 66 C CB 2.755 30.523 27.740 0.047 0.000 1.833 66 C HN -0.161 8.015 8.230 0.085 0.104 0.473 67 S N 2.750 118.457 115.700 0.012 0.000 2.578 67 S HA 0.125 4.597 4.470 0.002 0.000 0.231 67 S C -0.367 174.234 174.600 0.001 0.000 0.994 67 S CA 0.045 58.246 58.200 0.003 0.000 0.956 67 S CB 0.057 63.255 63.200 -0.003 0.000 0.870 67 S HN 0.126 8.444 8.310 0.012 0.000 0.494 68 D N 1.852 122.254 120.400 0.003 0.000 2.174 68 D HA 0.034 4.673 4.640 -0.001 0.000 0.245 68 D C -0.658 175.639 176.300 -0.005 0.000 1.301 68 D CA 0.645 54.645 54.000 -0.000 0.000 0.959 68 D CB 0.488 41.288 40.800 0.001 0.000 1.231 68 D HN -0.150 8.168 8.370 0.008 0.057 0.535 69 K N -1.181 119.214 120.400 -0.008 0.000 2.412 69 K HA -0.025 4.288 4.320 -0.012 0.000 0.201 69 K C 1.185 177.775 176.600 -0.016 0.000 1.275 69 K CA 1.549 57.829 56.287 -0.011 0.000 0.910 69 K CB 0.895 33.389 32.500 -0.010 0.000 1.346 69 K HN 0.143 8.389 8.250 -0.007 0.000 0.490 70 E N -0.478 119.713 120.200 -0.014 0.000 2.046 70 E HA -0.192 4.145 4.350 -0.022 0.000 0.190 70 E C 1.789 178.376 176.600 -0.022 0.000 0.982 70 E CA 3.383 59.772 56.400 -0.018 0.000 0.800 70 E CB -0.461 29.231 29.700 -0.014 0.000 0.756 70 E HN 0.408 8.761 8.360 -0.011 0.000 0.449 71 V N -0.147 119.758 119.914 -0.015 0.000 2.626 71 V HA -0.246 3.863 4.120 -0.018 0.000 0.252 71 V C 2.189 178.272 176.094 -0.019 0.000 1.067 71 V CA 3.331 65.623 62.300 -0.014 0.000 1.081 71 V CB -0.010 31.811 31.823 -0.003 0.000 0.686 71 V HN -0.132 8.052 8.190 -0.010 0.000 0.468 72 V N -1.361 118.543 119.914 -0.017 0.000 2.599 72 V HA -0.323 3.788 4.120 -0.015 0.000 0.245 72 V C 1.287 177.360 176.094 -0.035 0.000 1.046 72 V CA 2.924 65.213 62.300 -0.019 0.000 1.065 72 V CB 0.032 31.850 31.823 -0.010 0.000 0.703 72 V HN -0.280 7.792 8.190 -0.014 0.110 0.464 73 S N 0.917 116.595 115.700 -0.036 0.000 2.363 73 S HA -0.337 4.107 4.470 -0.044 0.000 0.218 73 S C 1.723 176.280 174.600 -0.071 0.000 1.035 73 S CA 3.536 61.709 58.200 -0.046 0.000 1.043 73 S CB -0.241 62.936 63.200 -0.038 0.000 0.986 73 S HN 0.232 8.312 8.310 -0.029 0.213 0.423 74 L N 0.002 121.183 121.223 -0.071 0.000 2.089 74 L HA -0.397 3.880 4.340 -0.105 0.000 0.213 74 L C 1.548 178.329 176.870 -0.149 0.000 1.079 74 L CA 2.934 57.714 54.840 -0.099 0.000 0.758 74 L CB -0.444 41.569 42.059 -0.076 0.000 0.891 74 L HN -0.203 7.994 8.230 -0.054 0.000 0.433 75 A N -2.546 120.203 122.820 -0.118 0.000 1.902 75 A HA -0.353 3.857 4.320 -0.184 0.000 0.217 75 A C 1.914 179.396 177.584 -0.170 0.000 1.181 75 A CA 3.193 55.147 52.037 -0.138 0.000 0.623 75 A CB -0.975 17.986 19.000 -0.065 0.000 0.818 75 A HN -0.348 7.665 8.150 -0.080 0.089 0.443 76 K N -0.815 119.513 120.400 -0.119 0.000 2.002 76 K HA -0.300 3.968 4.320 -0.087 0.000 0.209 76 K C 2.377 178.885 176.600 -0.154 0.000 1.048 76 K CA 3.129 59.352 56.287 -0.105 0.000 0.930 76 K CB -0.254 32.206 32.500 -0.066 0.000 0.714 76 K HN -0.266 7.820 8.250 -0.092 0.108 0.438 77 V N 0.340 120.154 119.914 -0.166 0.000 2.324 77 V HA -0.405 3.631 4.120 -0.140 0.000 0.250 77 V C 2.007 177.900 176.094 -0.334 0.000 1.060 77 V CA 4.248 66.434 62.300 -0.189 0.000 1.042 77 V CB -0.878 30.852 31.823 -0.154 0.000 0.650 77 V HN 0.132 8.238 8.190 -0.141 0.000 0.450 78 L N -2.196 118.725 121.223 -0.504 0.000 2.079 78 L HA -0.373 3.270 4.340 -1.161 0.000 0.210 78 L C 2.660 178.904 176.870 -1.044 0.000 1.081 78 L CA 3.133 57.321 54.840 -1.086 0.000 0.752 78 L CB -0.675 40.651 42.059 -1.222 0.000 0.896 78 L HN 0.080 7.994 8.230 -0.403 0.074 0.433 79 I N -1.032 119.273 120.570 -0.442 0.000 2.193 79 I HA -0.462 3.751 4.170 0.072 0.000 0.240 79 I C 1.657 177.756 176.117 -0.031 0.000 1.084 79 I CA 3.196 64.435 61.300 -0.102 0.000 1.365 79 I CB -0.291 37.689 38.000 -0.033 0.000 1.064 79 I HN -0.356 7.517 8.210 -0.351 0.127 0.410 80 K N 0.206 120.556 120.400 -0.083 0.000 1.978 80 K HA -0.499 3.820 4.320 -0.001 0.000 0.214 80 K C 2.376 178.969 176.600 -0.011 0.000 1.049 80 K CA 4.023 60.289 56.287 -0.036 0.000 0.939 80 K CB -0.177 32.292 32.500 -0.050 0.000 0.721 80 K HN 0.399 8.461 8.250 -0.126 0.113 0.441 81 N N -1.459 117.197 118.700 -0.074 0.000 2.037 81 N HA -0.309 4.435 4.740 0.006 0.000 0.196 81 N C 2.463 178.057 175.510 0.140 0.000 1.034 81 N CA 3.052 56.092 53.050 -0.017 0.000 0.861 81 N CB -0.596 37.828 38.487 -0.105 0.000 1.039 81 N HN 0.403 8.584 8.380 -0.150 0.109 0.427 82 W N -0.721 120.580 121.300 0.001 0.000 2.374 82 W HA -0.170 4.490 4.660 0.001 0.000 0.288 82 W C 2.051 178.571 176.519 0.001 0.000 1.218 82 W CA 0.664 58.010 57.345 0.001 0.000 1.245 82 W CB -1.093 28.368 29.460 0.001 0.000 1.126 82 W HN -0.094 7.942 8.180 -0.056 0.110 0.545 83 K N -0.617 119.905 120.400 0.203 0.000 2.160 83 K HA -0.435 3.959 4.320 0.123 0.000 0.206 83 K C 2.104 178.759 176.600 0.091 0.000 1.047 83 K CA 3.368 59.726 56.287 0.119 0.000 0.930 83 K CB -0.249 32.294 32.500 0.072 0.000 0.720 83 K HN 0.352 8.437 8.250 0.159 0.261 0.450 84 R N -3.014 117.542 120.500 0.093 0.000 2.112 84 R HA -0.174 4.197 4.340 0.052 0.000 0.216 84 R C 2.288 178.631 176.300 0.072 0.000 1.080 84 R CA 2.123 58.264 56.100 0.068 0.000 0.996 84 R CB -0.138 30.196 30.300 0.056 0.000 0.902 84 R HN -0.455 7.742 8.270 0.107 0.138 0.449 85 L N -1.419 119.869 121.223 0.107 0.000 1.994 85 L HA -0.358 4.019 4.340 0.063 0.000 0.208 85 L C 1.558 178.454 176.870 0.044 0.000 1.071 85 L CA 3.159 58.048 54.840 0.082 0.000 0.745 85 L CB 0.170 42.300 42.059 0.118 0.000 0.892 85 L HN -0.514 7.716 8.230 0.157 0.094 0.431 86 L N -4.637 116.617 121.223 0.052 0.000 2.084 86 L HA -0.065 4.275 4.340 -0.001 0.000 0.202 86 L C 0.107 176.995 176.870 0.030 0.000 1.074 86 L CA 1.861 56.715 54.840 0.022 0.000 0.757 86 L CB 0.505 42.572 42.059 0.014 0.000 0.918 86 L HN 0.295 8.467 8.230 0.096 0.116 0.444 87 D N -2.000 118.429 120.400 0.047 0.000 2.755 87 D HA -0.404 4.330 4.640 0.044 -0.067 0.227 87 D C -0.898 175.417 176.300 0.025 0.000 1.211 87 D CA 0.496 54.519 54.000 0.038 0.000 0.663 87 D CB -1.444 39.376 40.800 0.033 0.000 0.983 87 D HN -0.646 7.674 8.370 0.069 0.091 0.407 88 S N -1.203 114.512 115.700 0.024 0.000 2.525 88 S HA -0.203 4.273 4.470 0.011 0.000 0.282 88 S C -1.482 173.127 174.600 0.014 0.000 1.324 88 S CA 0.410 58.619 58.200 0.016 0.000 1.025 88 S CB 0.920 64.130 63.200 0.016 0.000 0.820 88 S HN -0.335 7.993 8.310 0.031 0.000 0.514 89 P HA 0.038 4.463 4.420 0.009 0.000 0.274 89 P C -1.097 176.209 177.300 0.009 0.000 1.291 89 P CA 0.072 63.176 63.100 0.008 0.000 0.815 89 P CB -0.316 31.387 31.700 0.005 0.000 0.897 90 R N 3.474 123.980 120.500 0.010 0.000 2.739 90 R HA 0.272 4.617 4.340 0.008 0.000 0.271 90 R C -1.209 175.096 176.300 0.009 0.000 1.010 90 R CA -0.946 55.160 56.100 0.010 0.000 0.897 90 R CB 3.178 33.485 30.300 0.012 0.000 1.236 90 R HN 0.100 8.377 8.270 0.011 0.000 0.466 91 T N 1.692 116.250 114.554 0.008 0.000 2.889 91 T HA 0.111 4.465 4.350 0.007 0.000 0.291 91 T C -0.799 173.905 174.700 0.008 0.000 0.995 91 T CA 0.004 62.108 62.100 0.007 0.000 1.092 91 T CB 0.217 69.089 68.868 0.006 0.000 0.954 91 T HN 0.009 8.253 8.240 0.008 0.000 0.506 92 T N 2.463 117.022 114.554 0.007 0.000 2.802 92 T HA 0.228 4.582 4.350 0.007 0.000 0.311 92 T C -1.492 173.212 174.700 0.006 0.000 1.405 92 T CA -0.256 61.849 62.100 0.007 0.000 1.016 92 T CB 0.986 69.859 68.868 0.009 0.000 1.352 92 T HN -0.048 8.196 8.240 0.007 0.000 0.498 93 K N 0.824 121.227 120.400 0.006 0.000 2.443 93 K HA 0.769 5.092 4.320 0.005 0.000 0.251 93 K C -1.775 174.827 176.600 0.005 0.000 0.972 93 K CA -0.340 55.950 56.287 0.005 0.000 0.833 93 K CB 2.611 35.113 32.500 0.004 0.000 1.317 93 K HN 0.631 8.884 8.250 0.006 0.000 0.441 94 G N 0.907 109.709 108.800 0.004 0.000 2.088 94 G HA2 0.095 4.057 3.960 0.003 0.000 0.222 94 G HA3 0.095 4.058 3.960 0.004 0.000 0.222 94 G C -2.092 172.810 174.900 0.004 0.000 1.690 94 G CA -0.459 44.644 45.100 0.004 0.000 0.923 94 G HN 0.297 8.590 8.290 0.004 0.000 0.730 95 E N 2.654 122.856 120.200 0.003 0.000 2.372 95 E HA 0.164 4.516 4.350 0.003 0.000 0.279 95 E C -1.191 175.410 176.600 0.002 0.000 0.946 95 E CA -0.612 55.790 56.400 0.003 0.000 0.769 95 E CB 2.102 31.804 29.700 0.003 0.000 1.230 95 E HN -0.032 8.329 8.360 0.003 0.000 0.442 96 R N 2.958 123.459 120.500 0.002 0.000 2.487 96 R HA 0.172 4.513 4.340 0.001 0.000 0.288 96 R C -0.755 175.546 176.300 0.001 0.000 1.394 96 R CA -0.342 55.759 56.100 0.002 0.000 1.155 96 R CB 0.161 30.462 30.300 0.001 0.000 1.156 96 R HN 0.359 8.630 8.270 0.002 0.000 0.553 97 E N 1.882 122.083 120.200 0.001 0.000 5.191 97 E HA -0.316 4.035 4.350 0.001 0.000 0.242 97 E C -1.390 175.211 176.600 0.002 0.000 1.756 97 E CA 0.818 57.219 56.400 0.001 0.000 1.170 97 E CB -0.135 29.566 29.700 0.001 0.000 0.962 97 E HN 0.290 8.651 8.360 0.001 0.000 0.326 98 S N 3.699 119.400 115.700 0.002 0.000 2.543 98 S HA 0.082 4.553 4.470 0.002 0.000 0.299 98 S C -0.766 173.835 174.600 0.002 0.000 1.125 98 S CA -0.020 58.182 58.200 0.002 0.000 1.098 98 S CB 0.008 63.209 63.200 0.002 0.000 1.063 98 S HN 0.227 8.592 8.310 0.002 -0.055 0.493 99 G N 5.003 113.804 108.800 0.002 0.000 2.167 99 G HA2 0.077 4.037 3.960 0.002 0.000 0.300 99 G HA3 0.077 4.037 3.960 0.001 0.000 0.300 99 G C -3.211 171.690 174.900 0.001 0.000 1.842 99 G CA 0.012 45.113 45.100 0.001 0.000 1.035 99 G HN -0.441 7.850 8.290 0.002 0.000 0.489 100 P HA 0.171 4.592 4.420 0.001 0.000 0.275 100 P C -0.294 177.006 177.300 0.001 0.000 1.227 100 P CA -0.605 62.496 63.100 0.001 0.000 0.781 100 P CB 1.026 32.727 31.700 0.002 0.000 0.906 101 S N 1.070 116.771 115.700 0.001 0.000 3.367 101 S HA -0.244 4.227 4.470 0.001 0.000 0.479 101 S C -0.862 173.739 174.600 0.001 0.000 0.735 101 S CA 0.790 58.991 58.200 0.001 0.000 1.365 101 S CB -0.045 63.155 63.200 0.001 0.000 1.037 101 S HN 0.264 8.574 8.310 0.001 0.000 0.752 102 S N 2.465 118.165 115.700 0.001 0.000 2.252 102 S HA 0.137 4.608 4.470 0.001 0.000 0.187 102 S C -0.386 174.214 174.600 0.001 0.000 1.587 102 S CA 0.164 58.364 58.200 0.001 0.000 1.215 102 S CB -0.185 63.015 63.200 0.001 0.000 1.085 102 S HN 0.054 8.364 8.310 0.001 0.000 0.466 103 G N 0.000 108.800 108.800 0.001 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 103 G CA 0.000 45.100 45.100 0.001 0.000 0.502 103 G HN 0.000 8.290 8.290 0.001 0.000 0.925