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 2d9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSV DAVEIETLRK TVEDYFCFCY GKALGKSTVV PVPYEKMLRD DATA SEQUENCE QSAVVVQGLP EGVAFKHPEN YDLATLKWIL ENKAGISFII KRPFLEPKKH DATA SEQUENCE VGGSGPSSG 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.387 115.313 115.700 0.001 0.000 2.610 2 S HA 0.345 4.815 4.470 0.001 0.000 0.273 2 S C 0.683 175.283 174.600 0.001 0.000 1.274 2 S CA -0.472 57.728 58.200 0.001 0.000 1.023 2 S CB 1.311 64.511 63.200 0.001 0.000 0.962 2 S HN -0.037 8.274 8.310 0.001 0.000 0.523 3 S N 4.140 119.840 115.700 0.001 0.000 2.655 3 S HA 0.138 4.609 4.470 0.001 0.000 0.231 3 S C 0.231 174.832 174.600 0.001 0.000 1.044 3 S CA 0.772 58.973 58.200 0.001 0.000 0.910 3 S CB 0.585 63.785 63.200 0.000 0.000 0.833 3 S HN 0.258 8.568 8.310 0.001 0.000 0.581 4 G N 1.458 110.258 108.800 0.001 0.000 4.637 4 G HA2 0.330 4.290 3.960 0.001 0.000 0.308 4 G HA3 0.330 4.290 3.960 0.001 0.000 0.308 4 G C -1.279 173.622 174.900 0.001 0.000 1.377 4 G CA -0.386 44.715 45.100 0.001 0.000 1.176 4 G HN 0.095 8.385 8.290 0.001 0.000 0.601 5 S N 1.685 117.386 115.700 0.001 0.000 2.673 5 S HA -0.205 4.266 4.470 0.001 0.000 0.308 5 S C -0.023 174.578 174.600 0.001 0.000 1.246 5 S CA 1.204 59.404 58.200 0.001 0.000 1.077 5 S CB 0.499 63.699 63.200 0.001 0.000 0.814 5 S HN -0.278 7.971 8.310 0.001 0.061 0.503 6 S N 7.743 123.444 115.700 0.001 0.000 2.461 6 S HA 0.182 4.653 4.470 0.001 0.000 0.322 6 S C 0.322 174.923 174.600 0.002 0.000 1.063 6 S CA 0.200 58.401 58.200 0.001 0.000 1.120 6 S CB 0.698 63.899 63.200 0.001 0.000 0.968 6 S HN 0.229 8.540 8.310 0.001 0.000 0.467 7 G N 4.709 113.510 108.800 0.002 0.000 2.803 7 G HA2 0.148 4.109 3.960 0.002 0.000 0.177 7 G HA3 0.148 4.110 3.960 0.002 0.000 0.177 7 G C -1.441 173.460 174.900 0.003 0.000 1.629 7 G CA -0.172 44.930 45.100 0.002 0.000 1.077 7 G HN 0.186 8.477 8.290 0.002 0.000 0.556 8 M N 0.526 120.128 119.600 0.003 0.000 2.602 8 M HA 0.243 4.725 4.480 0.003 0.000 0.312 8 M C -0.608 175.695 176.300 0.004 0.000 1.181 8 M CA -0.396 54.906 55.300 0.004 0.000 0.910 8 M CB 2.483 35.085 32.600 0.004 0.000 1.723 8 M HN -0.242 8.049 8.290 0.003 0.000 0.459 9 S N 2.433 118.135 115.700 0.004 0.000 2.558 9 S HA -0.075 4.398 4.470 0.004 0.000 0.287 9 S C 0.717 175.319 174.600 0.004 0.000 1.321 9 S CA 0.375 58.578 58.200 0.004 0.000 1.048 9 S CB 0.558 63.761 63.200 0.005 0.000 0.844 9 S HN 0.182 8.494 8.310 0.004 0.000 0.512 10 V N 3.095 123.011 119.914 0.004 0.000 2.548 10 V HA -0.213 3.909 4.120 0.004 0.000 0.249 10 V C 0.218 176.315 176.094 0.004 0.000 1.055 10 V CA 2.508 64.810 62.300 0.004 0.000 1.065 10 V CB 0.451 32.276 31.823 0.003 0.000 0.681 10 V HN 0.374 8.567 8.190 0.004 0.000 0.462 11 D N -1.368 119.035 120.400 0.005 0.000 2.317 11 D HA -0.130 4.513 4.640 0.005 0.000 0.211 11 D C 1.663 177.967 176.300 0.007 0.000 0.966 11 D CA 1.747 55.750 54.000 0.006 0.000 0.876 11 D CB -1.357 39.447 40.800 0.006 0.000 0.927 11 D HN 0.165 8.538 8.370 0.005 0.000 0.519 12 A N 1.100 123.925 122.820 0.007 0.000 1.892 12 A HA -0.197 4.129 4.320 0.010 0.000 0.218 12 A C 1.786 179.375 177.584 0.009 0.000 1.188 12 A CA 2.755 54.797 52.037 0.009 0.000 0.631 12 A CB -0.982 18.023 19.000 0.008 0.000 0.822 12 A HN 0.121 8.110 8.150 0.006 0.164 0.447 13 V N -2.438 117.481 119.914 0.008 0.000 2.794 13 V HA -0.388 3.737 4.120 0.009 0.000 0.260 13 V C 0.514 176.613 176.094 0.008 0.000 1.103 13 V CA 2.141 64.446 62.300 0.008 0.000 1.125 13 V CB -0.510 31.316 31.823 0.006 0.000 0.702 13 V HN -0.186 8.008 8.190 0.007 0.000 0.494 14 E N 0.082 120.286 120.200 0.008 0.000 2.014 14 E HA -0.261 4.092 4.350 0.005 0.000 0.190 14 E C 2.071 178.678 176.600 0.011 0.000 0.980 14 E CA 2.858 59.262 56.400 0.008 0.000 0.807 14 E CB -0.030 29.674 29.700 0.007 0.000 0.770 14 E HN -0.406 7.754 8.360 0.008 0.205 0.451 15 I N 0.241 120.820 120.570 0.015 0.000 2.300 15 I HA -0.541 3.643 4.170 0.024 0.000 0.252 15 I C 1.903 178.033 176.117 0.022 0.000 1.119 15 I CA 3.343 64.656 61.300 0.021 0.000 1.384 15 I CB 0.039 38.052 38.000 0.022 0.000 1.062 15 I HN -0.764 7.454 8.210 0.014 0.000 0.426 16 E N -1.767 118.444 120.200 0.018 0.000 2.076 16 E HA -0.250 4.114 4.350 0.024 0.000 0.190 16 E C 2.396 179.007 176.600 0.019 0.000 0.979 16 E CA 3.257 59.669 56.400 0.020 0.000 0.807 16 E CB -0.352 29.359 29.700 0.017 0.000 0.761 16 E HN -0.412 7.929 8.360 0.016 0.028 0.454 17 T N 2.974 117.536 114.554 0.013 0.000 2.821 17 T HA -0.247 4.110 4.350 0.012 0.000 0.267 17 T C 1.992 176.696 174.700 0.007 0.000 1.046 17 T CA 4.413 66.519 62.100 0.009 0.000 1.139 17 T CB -0.310 68.561 68.868 0.004 0.000 0.871 17 T HN -0.810 7.346 8.240 0.012 0.091 0.454 18 L N 0.406 121.634 121.223 0.008 0.000 2.017 18 L HA -0.299 4.036 4.340 -0.008 0.000 0.208 18 L C 2.087 178.963 176.870 0.011 0.000 1.073 18 L CA 3.427 58.270 54.840 0.005 0.000 0.745 18 L CB -0.433 41.635 42.059 0.014 0.000 0.894 18 L HN 0.353 8.575 8.230 0.011 0.015 0.432 19 R N -2.001 118.513 120.500 0.022 0.000 2.127 19 R HA -0.355 4.005 4.340 0.033 0.000 0.238 19 R C 2.726 179.033 176.300 0.013 0.000 1.134 19 R CA 3.428 59.542 56.100 0.023 0.000 0.975 19 R CB -0.359 29.957 30.300 0.026 0.000 0.865 19 R HN -0.663 7.621 8.270 0.024 0.000 0.447 20 K N -0.736 119.675 120.400 0.019 0.000 2.001 20 K HA -0.233 4.109 4.320 0.037 0.000 0.208 20 K C 1.982 178.597 176.600 0.025 0.000 1.048 20 K CA 3.507 59.810 56.287 0.027 0.000 0.932 20 K CB -0.152 32.364 32.500 0.027 0.000 0.715 20 K HN -0.629 7.522 8.250 0.018 0.111 0.437 21 T N 2.604 117.161 114.554 0.005 0.000 2.665 21 T HA -0.408 3.947 4.350 0.009 0.000 0.268 21 T C 2.139 176.826 174.700 -0.022 0.000 1.035 21 T CA 4.690 66.784 62.100 -0.009 0.000 1.151 21 T CB -0.175 68.668 68.868 -0.042 0.000 0.862 21 T HN -0.430 7.811 8.240 0.002 0.000 0.438 22 V N 0.206 120.087 119.914 -0.055 0.000 2.427 22 V HA -0.397 3.573 4.120 -0.250 0.000 0.248 22 V C 1.687 177.722 176.094 -0.097 0.000 1.051 22 V CA 3.783 65.993 62.300 -0.150 0.000 1.048 22 V CB -1.218 30.557 31.823 -0.080 0.000 0.666 22 V HN -0.417 7.752 8.190 -0.034 0.000 0.456 23 E N 0.565 120.802 120.200 0.061 0.000 2.077 23 E HA -0.353 4.217 4.350 0.365 0.000 0.193 23 E C 2.137 178.874 176.600 0.229 0.000 0.989 23 E CA 3.152 59.669 56.400 0.195 0.000 0.800 23 E CB -0.266 29.497 29.700 0.105 0.000 0.746 23 E HN -0.506 7.767 8.360 0.032 0.106 0.452 24 D N -1.346 119.140 120.400 0.143 0.000 2.097 24 D HA -0.230 4.501 4.640 0.152 0.000 0.197 24 D C 2.092 178.500 176.300 0.179 0.000 0.984 24 D CA 3.286 57.374 54.000 0.147 0.000 0.826 24 D CB 0.113 40.976 40.800 0.106 0.000 0.973 24 D HN -0.501 7.929 8.370 0.099 0.000 0.460 25 Y N 0.841 121.135 120.300 -0.010 0.000 2.002 25 Y HA -0.569 4.064 4.550 0.138 0.000 0.268 25 Y C 1.914 177.807 175.900 -0.011 0.000 1.177 25 Y CA 3.872 61.963 58.100 -0.015 0.000 1.111 25 Y CB -0.155 38.189 38.460 -0.194 0.000 0.952 25 Y HN -0.445 7.950 8.280 0.193 0.000 0.491 26 F N -4.360 115.685 119.950 0.158 0.000 2.176 26 F HA -0.415 3.908 4.527 -0.340 0.000 0.301 26 F C 2.331 177.986 175.800 -0.242 0.000 1.071 26 F CA 3.441 61.392 58.000 -0.081 0.000 1.289 26 F CB -1.379 37.767 39.000 0.243 0.000 1.028 26 F HN -0.335 7.844 8.300 -0.202 0.000 0.494 27 C N -1.721 117.661 119.300 0.136 0.000 2.457 27 C HA -0.109 4.605 4.460 0.153 -0.162 0.278 27 C C 2.165 177.183 174.990 0.046 0.000 1.309 27 C CA 2.473 61.559 59.018 0.113 0.000 1.735 27 C CB -1.278 26.548 27.740 0.143 0.000 1.992 27 C HN 0.112 8.319 8.230 0.205 0.146 0.493 28 F N 3.121 122.978 119.950 -0.155 0.000 2.113 28 F HA -0.236 4.209 4.527 -0.136 0.000 0.297 28 F C 1.187 176.822 175.800 -0.275 0.000 1.103 28 F CA 2.330 60.206 58.000 -0.207 0.000 1.248 28 F CB -0.438 38.415 39.000 -0.244 0.000 0.999 28 F HN 0.169 8.416 8.300 0.106 0.117 0.475 29 C N -0.845 117.894 119.300 -0.936 0.000 2.425 29 C HA -0.555 3.172 4.460 -1.221 0.000 0.277 29 C C 1.841 176.494 174.990 -0.561 0.000 1.280 29 C CA 4.994 63.416 59.018 -0.993 0.000 1.744 29 C CB -0.890 26.256 27.740 -0.990 0.000 1.989 29 C HN 0.097 7.872 8.230 -0.759 0.000 0.491 30 Y N 2.141 122.050 120.300 -0.651 0.000 2.133 30 Y HA -0.339 4.114 4.550 -0.162 0.000 0.287 30 Y C 1.899 177.711 175.900 -0.146 0.000 1.134 30 Y CA 2.239 60.161 58.100 -0.297 0.000 1.133 30 Y CB -0.645 37.690 38.460 -0.207 0.000 0.987 30 Y HN -0.247 7.732 8.280 -0.501 0.000 0.502 31 G N -3.528 105.106 108.800 -0.277 0.000 2.443 31 G HA2 -0.420 3.263 3.960 -0.463 0.000 0.219 31 G HA3 -0.420 3.441 3.960 -0.165 0.000 0.219 31 G C 0.656 175.447 174.900 -0.181 0.000 1.131 31 G CA 1.588 46.516 45.100 -0.286 0.000 0.775 31 G HN 0.289 8.392 8.290 -0.132 0.108 0.547 32 K N 2.531 122.825 120.400 -0.176 0.000 2.057 32 K HA -0.251 4.053 4.320 -0.026 0.000 0.206 32 K C 1.581 178.106 176.600 -0.124 0.000 1.050 32 K CA 2.587 58.794 56.287 -0.134 0.000 0.935 32 K CB -0.120 32.183 32.500 -0.328 0.000 0.715 32 K HN 0.055 8.031 8.250 -0.248 0.125 0.439 33 A N -1.818 120.919 122.820 -0.138 0.000 2.015 33 A HA -0.152 4.136 4.320 -0.052 0.000 0.219 33 A C 2.426 179.972 177.584 -0.063 0.000 1.163 33 A CA 2.199 54.198 52.037 -0.062 0.000 0.646 33 A CB -0.720 18.290 19.000 0.017 0.000 0.806 33 A HN -0.459 7.582 8.150 -0.183 0.000 0.448 34 L N -4.522 116.625 121.223 -0.125 0.000 2.141 34 L HA -0.261 4.023 4.340 -0.094 0.000 0.209 34 L C 0.888 177.708 176.870 -0.083 0.000 1.094 34 L CA 1.348 56.109 54.840 -0.132 0.000 0.763 34 L CB 0.294 42.204 42.059 -0.249 0.000 0.908 34 L HN -0.613 7.383 8.230 -0.180 0.126 0.437 35 G N -4.348 104.408 108.800 -0.073 0.000 2.131 35 G HA2 -0.388 3.553 3.960 -0.032 0.000 0.201 35 G HA3 -0.388 3.550 3.960 -0.037 0.000 0.201 35 G C -0.341 174.535 174.900 -0.040 0.000 1.000 35 G CA -0.489 44.585 45.100 -0.043 0.000 0.680 35 G HN -0.685 7.434 8.290 -0.086 0.119 0.514 36 K N -0.280 120.088 120.400 -0.054 0.000 2.209 36 K HA 0.342 4.640 4.320 -0.036 0.000 0.238 36 K C -0.205 176.383 176.600 -0.021 0.000 1.028 36 K CA -1.652 54.609 56.287 -0.043 0.000 0.935 36 K CB 0.952 33.413 32.500 -0.064 0.000 1.162 36 K HN -0.679 7.526 8.250 -0.076 0.000 0.485 37 S N -1.460 114.230 115.700 -0.015 0.000 2.574 37 S HA 0.177 4.648 4.470 0.003 0.000 0.242 37 S C -0.866 173.733 174.600 -0.003 0.000 0.982 37 S CA 0.135 58.332 58.200 -0.005 0.000 0.977 37 S CB -0.227 62.969 63.200 -0.006 0.000 0.814 37 S HN 0.290 8.587 8.310 -0.020 0.000 0.464 38 T N -2.314 112.237 114.554 -0.005 0.000 2.821 38 T HA 0.156 4.509 4.350 0.005 0.000 0.306 38 T C -1.620 173.084 174.700 0.006 0.000 1.313 38 T CA -1.200 60.900 62.100 0.001 0.000 1.012 38 T CB 2.185 71.050 68.868 -0.004 0.000 1.298 38 T HN -0.890 7.260 8.240 -0.014 0.081 0.502 39 V N -1.258 118.670 119.914 0.023 0.000 2.649 39 V HA 0.011 4.160 4.120 0.049 0.000 0.292 39 V C -0.600 175.506 176.094 0.020 0.000 1.055 39 V CA -0.403 61.922 62.300 0.041 0.000 1.023 39 V CB 0.627 32.493 31.823 0.071 0.000 0.992 39 V HN -0.069 8.134 8.190 0.021 0.000 0.480 40 V N 4.597 124.518 119.914 0.011 0.000 2.555 40 V HA 0.419 4.558 4.120 0.031 0.000 0.302 40 V C -2.106 174.090 176.094 0.170 0.000 1.038 40 V CA -3.898 58.424 62.300 0.036 0.000 0.887 40 V CB 2.000 33.743 31.823 -0.133 0.000 0.991 40 V HN -0.010 8.182 8.190 0.003 0.000 0.434 41 P HA -0.000 4.489 4.420 0.116 0.000 0.270 41 P C -1.421 175.915 177.300 0.061 0.000 1.242 41 P CA -0.925 62.242 63.100 0.111 0.000 0.768 41 P CB 0.103 31.849 31.700 0.078 0.000 0.820 42 V N 6.101 125.965 119.914 -0.084 0.000 2.421 42 V HA 0.148 3.991 4.120 -0.461 0.000 0.271 42 V C -1.246 174.478 176.094 -0.617 0.000 1.031 42 V CA -2.814 59.233 62.300 -0.421 0.000 1.032 42 V CB 0.036 31.565 31.823 -0.489 0.000 1.009 42 V HN 0.032 8.209 8.190 -0.021 0.000 0.477 43 P HA 0.136 4.423 4.420 -0.222 0.000 0.259 43 P C -0.122 177.008 177.300 -0.282 0.000 1.635 43 P CA -0.269 62.607 63.100 -0.372 0.000 1.199 43 P CB -1.324 30.062 31.700 -0.524 0.000 1.850 44 Y N 3.897 124.183 120.300 -0.024 0.000 2.114 44 Y HA -0.624 3.964 4.550 0.063 0.000 0.282 44 Y C 2.017 177.907 175.900 -0.016 0.000 1.165 44 Y CA 4.783 62.881 58.100 -0.003 0.000 1.148 44 Y CB -0.992 37.461 38.460 -0.012 0.000 0.972 44 Y HN -0.068 7.995 8.280 -0.318 0.026 0.504 45 E N -1.381 118.889 120.200 0.116 0.000 2.097 45 E HA -0.460 3.916 4.350 0.043 0.000 0.196 45 E C 2.275 178.890 176.600 0.025 0.000 1.000 45 E CA 3.440 59.866 56.400 0.042 0.000 0.804 45 E CB -0.578 29.128 29.700 0.010 0.000 0.740 45 E HN 0.517 8.963 8.360 0.144 0.000 0.454 46 K N -1.740 118.637 120.400 -0.039 0.000 1.991 46 K HA -0.251 4.090 4.320 0.036 0.000 0.207 46 K C 2.687 179.367 176.600 0.134 0.000 1.045 46 K CA 2.688 58.962 56.287 -0.022 0.000 0.937 46 K CB -0.160 32.158 32.500 -0.303 0.000 0.720 46 K HN -0.879 7.224 8.250 -0.100 0.087 0.438 47 M N -0.490 119.184 119.600 0.124 0.000 2.192 47 M HA -0.405 4.511 4.480 0.418 -0.185 0.259 47 M C 2.397 178.842 176.300 0.242 0.000 1.071 47 M CA 3.820 59.292 55.300 0.286 0.000 1.082 47 M CB -0.002 32.790 32.600 0.320 0.000 1.373 47 M HN 0.115 8.362 8.290 -0.072 0.000 0.408 48 L N -4.211 117.131 121.223 0.197 0.000 2.017 48 L HA -0.354 4.093 4.340 0.178 0.000 0.208 48 L C 2.060 178.993 176.870 0.107 0.000 1.073 48 L CA 2.377 57.305 54.840 0.146 0.000 0.745 48 L CB -0.218 41.894 42.059 0.088 0.000 0.894 48 L HN 0.018 8.324 8.230 0.170 0.026 0.432 49 R N -4.057 116.502 120.500 0.098 0.000 2.090 49 R HA -0.131 4.243 4.340 0.058 0.000 0.228 49 R C 0.713 177.061 176.300 0.080 0.000 1.110 49 R CA 1.334 57.480 56.100 0.077 0.000 0.973 49 R CB 0.521 30.863 30.300 0.071 0.000 0.869 49 R HN -0.622 7.629 8.270 0.104 0.082 0.440 50 D N -0.355 120.116 120.400 0.119 0.000 2.420 50 D HA 0.250 4.913 4.640 0.039 0.000 0.255 50 D C -1.821 174.518 176.300 0.066 0.000 1.185 50 D CA -0.710 53.337 54.000 0.079 0.000 0.904 50 D CB 0.898 41.744 40.800 0.078 0.000 1.102 50 D HN -0.062 8.408 8.370 0.167 0.000 0.534 51 Q N 4.302 124.114 119.800 0.020 0.000 2.579 51 Q HA 0.159 4.536 4.340 -0.021 -0.049 0.344 51 Q C -0.502 175.443 176.000 -0.091 0.000 0.997 51 Q CA -0.166 55.622 55.803 -0.026 0.000 0.991 51 Q CB -1.198 27.537 28.738 -0.006 0.000 1.279 51 Q HN 0.472 8.754 8.270 0.019 0.000 0.420 52 S N -1.639 113.989 115.700 -0.120 0.000 2.830 52 S HA 0.129 4.523 4.470 -0.127 0.000 0.249 52 S C 0.724 175.200 174.600 -0.206 0.000 1.084 52 S CA 0.366 58.480 58.200 -0.144 0.000 0.852 52 S CB 1.251 64.381 63.200 -0.118 0.000 0.802 52 S HN -0.659 7.488 8.310 -0.120 0.091 0.481 53 A N 2.035 124.655 122.820 -0.334 0.000 1.986 53 A HA -0.128 4.003 4.320 -0.380 -0.039 0.220 53 A C -1.241 176.178 177.584 -0.275 0.000 1.171 53 A CA 2.261 54.006 52.037 -0.487 0.000 0.640 53 A CB 0.347 18.571 19.000 -1.292 0.000 0.811 53 A HN 0.201 8.143 8.150 -0.347 0.000 0.451 54 V N -6.028 113.760 119.914 -0.209 0.000 2.711 54 V HA 0.464 4.705 4.120 -0.083 -0.171 0.304 54 V C -1.581 174.344 176.094 -0.283 0.000 1.097 54 V CA -0.604 61.612 62.300 -0.139 0.000 0.906 54 V CB 3.863 35.665 31.823 -0.035 0.000 1.015 54 V HN -0.745 7.288 8.190 -0.227 0.021 0.427 55 V N 6.280 126.021 119.914 -0.288 0.000 2.837 55 V HA 0.185 4.060 4.120 -0.409 0.000 0.310 55 V C -0.673 175.031 176.094 -0.650 0.000 1.059 55 V CA -1.695 60.373 62.300 -0.387 0.000 1.004 55 V CB 1.993 33.675 31.823 -0.234 0.000 1.045 55 V HN 0.705 8.780 8.190 -0.192 0.000 0.465 56 V N 3.216 122.730 119.914 -0.666 0.000 2.531 56 V HA 0.291 3.833 4.120 -1.180 -0.131 0.301 56 V C -0.689 175.222 176.094 -0.304 0.000 1.034 56 V CA -0.907 60.917 62.300 -0.793 0.000 0.865 56 V CB 2.119 33.436 31.823 -0.844 0.000 0.995 56 V HN 0.044 7.942 8.190 -0.487 0.000 0.424 57 Q N 6.039 125.735 119.800 -0.174 0.000 2.445 57 Q HA 0.311 4.646 4.340 -0.008 0.000 0.281 57 Q C 0.477 176.548 176.000 0.117 0.000 1.101 57 Q CA -1.695 54.103 55.803 -0.008 0.000 0.833 57 Q CB 3.153 31.888 28.738 -0.005 0.000 1.416 57 Q HN 0.327 8.461 8.270 -0.227 0.000 0.451 58 G N -1.241 107.648 108.800 0.149 0.000 2.141 58 G HA2 -0.319 3.767 3.960 0.210 0.000 0.242 58 G HA3 -0.319 3.783 3.960 0.237 0.000 0.242 58 G C -1.214 173.902 174.900 0.360 0.000 0.982 58 G CA 0.373 45.612 45.100 0.232 0.000 0.662 58 G HN 0.465 8.822 8.290 0.111 0.000 0.527 59 L N -0.110 121.272 121.223 0.265 0.000 2.439 59 L HA 0.215 4.773 4.340 0.363 0.000 0.261 59 L C -1.072 175.806 176.870 0.014 0.000 1.153 59 L CA -1.840 53.129 54.840 0.215 0.000 0.808 59 L CB 0.130 42.273 42.059 0.139 0.000 1.126 59 L HN -0.380 7.910 8.230 0.180 0.049 0.460 60 P HA 0.073 4.072 4.420 -0.702 0.000 0.288 60 P C -1.154 175.940 177.300 -0.344 0.000 1.291 60 P CA -0.833 61.803 63.100 -0.772 0.000 0.766 60 P CB 0.631 31.474 31.700 -1.429 0.000 1.242 61 E N -0.724 119.288 120.200 -0.314 0.000 2.283 61 E HA -0.051 4.230 4.350 -0.115 0.000 0.267 61 E C 0.941 177.450 176.600 -0.152 0.000 1.045 61 E CA -0.239 56.062 56.400 -0.166 0.000 0.884 61 E CB 1.009 30.639 29.700 -0.117 0.000 1.106 61 E HN 0.093 8.206 8.360 -0.411 0.000 0.408 62 G N 2.194 110.943 108.800 -0.085 0.000 2.212 62 G HA2 -0.222 3.718 3.960 -0.035 0.000 0.267 62 G HA3 -0.222 3.701 3.960 -0.062 0.000 0.267 62 G C -0.541 174.332 174.900 -0.046 0.000 1.002 62 G CA 0.472 45.538 45.100 -0.058 0.000 0.729 62 G HN 0.386 8.637 8.290 -0.065 0.000 0.517 63 V N -0.867 119.013 119.914 -0.058 0.000 3.267 63 V HA 0.237 4.382 4.120 0.042 0.000 0.317 63 V C -1.980 174.156 176.094 0.070 0.000 1.131 63 V CA -1.595 60.702 62.300 -0.005 0.000 1.031 63 V CB 2.381 34.130 31.823 -0.124 0.000 1.159 63 V HN -0.604 7.477 8.190 -0.080 0.061 0.454 64 A N 2.419 125.344 122.820 0.175 0.000 2.480 64 A HA 0.261 4.672 4.320 0.151 0.000 0.289 64 A C -1.533 176.208 177.584 0.261 0.000 1.044 64 A CA -0.667 51.477 52.037 0.177 0.000 0.761 64 A CB 1.576 20.643 19.000 0.112 0.000 1.289 64 A HN 0.060 8.381 8.150 0.285 0.000 0.401 65 F N 5.120 125.139 119.950 0.115 0.000 2.395 65 F HA -0.316 4.316 4.527 0.174 0.000 0.421 65 F C -1.074 174.764 175.800 0.062 0.000 0.942 65 F CA 0.930 58.988 58.000 0.097 0.000 1.107 65 F CB -0.633 38.361 39.000 -0.009 0.000 0.895 65 F HN 0.323 8.822 8.300 0.331 0.000 0.522 66 K N 5.883 125.914 120.400 -0.616 0.000 2.672 66 K HA 0.094 4.026 4.320 -0.646 0.000 0.295 66 K C -1.731 174.445 176.600 -0.708 0.000 1.042 66 K CA -1.691 54.215 56.287 -0.636 0.000 0.869 66 K CB 1.936 34.182 32.500 -0.424 0.000 1.541 66 K HN -0.572 7.414 8.250 -0.440 0.000 0.396 67 H N 1.671 120.284 119.070 -0.763 0.000 3.092 67 H HA -0.093 3.665 4.556 -1.331 0.000 0.332 67 H C 0.170 175.186 175.328 -0.519 0.000 1.029 67 H CA 1.166 56.713 56.048 -0.836 0.000 1.376 67 H CB 0.975 30.345 29.762 -0.653 0.000 1.329 67 H HN 0.278 8.306 8.280 -0.420 0.000 0.598 68 P HA -0.072 4.513 4.420 0.276 0.000 0.239 68 P C -0.479 176.798 177.300 -0.038 0.000 1.184 68 P CA 1.254 64.341 63.100 -0.021 0.000 0.760 68 P CB -0.001 31.738 31.700 0.065 0.000 0.884 69 E N -3.769 116.388 120.200 -0.071 0.000 2.415 69 E HA -0.129 4.242 4.350 0.035 0.000 0.197 69 E C -0.119 176.459 176.600 -0.036 0.000 1.007 69 E CA 0.967 57.388 56.400 0.034 0.000 0.890 69 E CB -0.334 29.468 29.700 0.170 0.000 0.891 69 E HN -0.674 7.517 8.360 -0.117 0.099 0.496 70 N N -1.268 117.327 118.700 -0.176 0.000 2.463 70 N HA -0.088 4.574 4.740 -0.130 0.000 0.181 70 N C -0.445 174.957 175.510 -0.180 0.000 1.078 70 N CA 1.067 53.979 53.050 -0.231 0.000 0.902 70 N CB 0.959 39.228 38.487 -0.363 0.000 0.970 70 N HN -0.687 7.391 8.380 -0.253 0.150 0.451 71 Y N -1.343 118.962 120.300 0.009 0.000 2.304 71 Y HA -0.049 4.504 4.550 0.005 0.000 0.328 71 Y C -0.785 175.126 175.900 0.018 0.000 1.123 71 Y CA -1.422 56.688 58.100 0.016 0.000 1.218 71 Y CB 0.269 38.753 38.460 0.041 0.000 1.207 71 Y HN -0.724 7.417 8.280 -0.152 0.048 0.495 72 D N 2.080 122.594 120.400 0.189 0.000 2.423 72 D HA -0.090 4.599 4.640 0.082 0.000 0.238 72 D C 1.237 177.597 176.300 0.099 0.000 1.142 72 D CA 0.657 54.720 54.000 0.105 0.000 0.884 72 D CB 1.244 42.087 40.800 0.072 0.000 1.199 72 D HN 0.461 8.957 8.370 0.210 0.000 0.438 73 L N 2.504 123.769 121.223 0.071 0.000 2.103 73 L HA -0.386 3.993 4.340 0.066 0.000 0.215 73 L C 1.008 177.915 176.870 0.063 0.000 1.080 73 L CA 3.237 58.114 54.840 0.061 0.000 0.764 73 L CB -0.474 41.610 42.059 0.042 0.000 0.890 73 L HN 0.304 8.569 8.230 0.059 0.000 0.435 74 A N -3.793 119.062 122.820 0.058 0.000 1.845 74 A HA -0.260 4.095 4.320 0.058 0.000 0.215 74 A C 2.328 179.959 177.584 0.078 0.000 1.195 74 A CA 3.385 55.458 52.037 0.059 0.000 0.616 74 A CB -1.082 17.943 19.000 0.043 0.000 0.832 74 A HN 0.219 8.384 8.150 0.053 0.017 0.443 75 T N 1.925 116.514 114.554 0.058 0.000 2.684 75 T HA -0.378 3.979 4.350 0.012 0.000 0.267 75 T C 2.108 176.858 174.700 0.084 0.000 1.036 75 T CA 4.464 66.577 62.100 0.022 0.000 1.148 75 T CB -0.384 68.440 68.868 -0.073 0.000 0.863 75 T HN -0.800 7.473 8.240 0.056 0.000 0.436 76 L N 0.398 121.686 121.223 0.108 0.000 2.021 76 L HA -0.545 3.881 4.340 0.144 0.000 0.215 76 L C 1.725 178.650 176.870 0.091 0.000 1.074 76 L CA 3.810 58.721 54.840 0.119 0.000 0.760 76 L CB -0.483 41.642 42.059 0.111 0.000 0.889 76 L HN 0.326 8.627 8.230 0.119 0.000 0.433 77 K N -2.354 118.096 120.400 0.083 0.000 2.063 77 K HA -0.432 3.895 4.320 0.011 0.000 0.208 77 K C 2.062 178.701 176.600 0.065 0.000 1.048 77 K CA 3.616 59.934 56.287 0.051 0.000 0.928 77 K CB -0.371 32.159 32.500 0.049 0.000 0.713 77 K HN -0.603 7.698 8.250 0.085 0.000 0.442 78 W N 0.112 121.379 121.300 -0.055 0.000 2.311 78 W HA -0.408 4.223 4.660 -0.048 0.000 0.326 78 W C 1.743 178.220 176.519 -0.071 0.000 1.239 78 W CA 3.483 60.792 57.345 -0.060 0.000 1.258 78 W CB -0.031 29.389 29.460 -0.066 0.000 1.165 78 W HN -0.847 7.406 8.180 0.271 0.090 0.466 79 I N -2.948 117.854 120.570 0.386 0.000 2.113 79 I HA -0.633 3.792 4.170 0.426 0.000 0.242 79 I C 1.306 177.346 176.117 -0.129 0.000 1.057 79 I CA 4.254 65.684 61.300 0.216 0.000 1.314 79 I CB -0.254 37.850 38.000 0.174 0.000 1.022 79 I HN -0.727 7.744 8.210 0.434 0.000 0.408 80 L N -4.292 116.837 121.223 -0.158 0.000 2.083 80 L HA -0.295 3.811 4.340 -0.389 0.000 0.209 80 L C 3.064 179.765 176.870 -0.281 0.000 1.083 80 L CA 2.297 56.980 54.840 -0.262 0.000 0.752 80 L CB -0.116 41.835 42.059 -0.180 0.000 0.899 80 L HN -0.821 7.368 8.230 -0.068 0.000 0.433 81 E N -0.382 119.644 120.200 -0.291 0.000 2.031 81 E HA -0.246 3.958 4.350 -0.244 0.000 0.193 81 E C 1.619 177.968 176.600 -0.418 0.000 0.994 81 E CA 2.397 58.595 56.400 -0.337 0.000 0.800 81 E CB -0.170 29.302 29.700 -0.380 0.000 0.752 81 E HN -0.057 8.037 8.360 -0.248 0.118 0.447 82 N N -1.706 116.600 118.700 -0.657 0.000 2.451 82 N HA 0.212 4.712 4.740 -0.399 0.000 0.264 82 N C -0.126 175.194 175.510 -0.316 0.000 1.167 82 N CA -0.017 52.679 53.050 -0.591 0.000 0.898 82 N CB 0.466 38.314 38.487 -1.065 0.000 1.176 82 N HN -0.005 7.863 8.380 -0.854 0.000 0.507 83 K N -0.048 120.197 120.400 -0.258 0.000 2.007 83 K HA -0.200 4.099 4.320 -0.024 0.006 0.206 83 K C 1.563 178.227 176.600 0.106 0.000 1.047 83 K CA 3.236 59.422 56.287 -0.168 0.000 0.937 83 K CB -0.355 31.735 32.500 -0.682 0.000 0.718 83 K HN -0.795 7.089 8.250 -0.312 0.179 0.438 84 A N -0.588 122.263 122.820 0.052 0.000 2.023 84 A HA -0.283 4.199 4.320 0.270 0.000 0.223 84 A C 0.889 178.563 177.584 0.150 0.000 1.180 84 A CA 2.180 54.306 52.037 0.149 0.000 0.659 84 A CB -0.963 18.069 19.000 0.055 0.000 0.817 84 A HN 0.342 8.451 8.150 -0.069 0.000 0.466 85 G N -4.013 104.845 108.800 0.098 0.000 2.426 85 G HA2 -0.102 3.911 3.960 0.089 0.000 0.214 85 G HA3 -0.102 3.897 3.960 0.065 0.000 0.214 85 G C 0.130 175.127 174.900 0.161 0.000 1.156 85 G CA -0.498 44.661 45.100 0.100 0.000 0.802 85 G HN -0.387 7.885 8.290 0.040 0.042 0.534 86 I N 3.164 123.875 120.570 0.234 0.000 2.919 86 I HA -0.350 4.173 4.170 0.285 -0.182 0.299 86 I C -0.529 175.772 176.117 0.307 0.000 1.221 86 I CA 1.424 62.923 61.300 0.332 0.000 1.424 86 I CB -0.138 38.170 38.000 0.513 0.000 1.358 86 I HN -0.124 8.107 8.210 0.207 0.103 0.551 87 S N 6.577 122.436 115.700 0.265 0.000 2.677 87 S HA 0.308 4.900 4.470 0.203 0.000 0.304 87 S C -1.760 173.041 174.600 0.335 0.000 1.108 87 S CA -0.838 57.502 58.200 0.233 0.000 0.944 87 S CB 3.136 66.403 63.200 0.111 0.000 1.127 87 S HN -0.190 8.145 8.310 0.218 0.106 0.511 88 F N 0.066 119.999 119.950 -0.029 0.000 2.557 88 F HA 0.490 5.159 4.527 -0.024 -0.156 0.316 88 F C -0.313 175.472 175.800 -0.025 0.000 1.141 88 F CA -0.786 57.200 58.000 -0.023 0.000 0.922 88 F CB 3.702 42.700 39.000 -0.003 0.000 1.194 88 F HN 0.239 8.689 8.300 0.250 0.000 0.443 89 I N 5.470 126.053 120.570 0.022 0.000 2.354 89 I HA 0.173 4.367 4.170 0.040 0.000 0.286 89 I C -1.351 174.777 176.117 0.019 0.000 1.007 89 I CA -0.968 60.339 61.300 0.011 0.000 1.167 89 I CB 1.790 39.766 38.000 -0.040 0.000 1.320 89 I HN 0.347 8.483 8.210 -0.124 0.000 0.458 90 I N 9.933 130.540 120.570 0.062 0.000 2.363 90 I HA -0.088 4.134 4.170 0.086 0.000 0.292 90 I C -0.082 176.036 176.117 0.002 0.000 1.075 90 I CA 0.363 61.704 61.300 0.068 0.000 1.333 90 I CB 0.247 38.309 38.000 0.103 0.000 1.415 90 I HN 0.568 8.817 8.210 0.065 0.000 0.502 91 K N 9.171 129.547 120.400 -0.040 0.000 2.284 91 K HA 0.045 4.337 4.320 -0.047 0.000 0.198 91 K C -0.236 176.321 176.600 -0.071 0.000 1.048 91 K CA 0.629 56.878 56.287 -0.063 0.000 0.987 91 K CB 1.597 34.042 32.500 -0.091 0.000 0.800 91 K HN 0.411 8.531 8.250 -0.055 0.097 0.486 92 R N -0.872 119.573 120.500 -0.092 0.000 2.907 92 R HA 0.210 4.517 4.340 -0.054 0.000 0.246 92 R C -3.339 172.887 176.300 -0.124 0.000 1.082 92 R CA -1.834 54.208 56.100 -0.096 0.000 1.003 92 R CB 1.187 31.416 30.300 -0.118 0.000 1.261 92 R HN -0.310 7.901 8.270 -0.098 0.000 0.474 93 P HA 0.220 4.741 4.420 0.167 0.000 0.271 93 P C -0.975 176.348 177.300 0.037 0.000 1.226 93 P CA -0.489 62.648 63.100 0.062 0.000 0.765 93 P CB 0.340 32.087 31.700 0.079 0.000 0.835 94 F N 1.461 121.446 119.950 0.059 0.000 2.668 94 F HA -0.274 4.266 4.527 0.022 0.000 0.338 94 F C 0.737 176.552 175.800 0.026 0.000 1.194 94 F CA 1.157 59.178 58.000 0.035 0.000 1.385 94 F CB 0.359 39.380 39.000 0.036 0.000 1.088 94 F HN -0.143 8.466 8.300 0.515 0.000 0.624 95 L N 1.924 123.269 121.223 0.203 0.000 2.278 95 L HA 0.035 4.426 4.340 0.086 0.000 0.287 95 L C -1.035 175.901 176.870 0.109 0.000 1.072 95 L CA 0.263 55.172 54.840 0.114 0.000 0.819 95 L CB -0.675 41.429 42.059 0.074 0.000 1.176 95 L HN 0.085 8.454 8.230 0.231 0.000 0.435 96 E N 3.983 124.231 120.200 0.079 0.000 2.400 96 E HA 0.295 4.673 4.350 0.047 0.000 0.285 96 E C -2.708 173.909 176.600 0.028 0.000 1.005 96 E CA -2.444 53.989 56.400 0.054 0.000 0.816 96 E CB 0.076 29.811 29.700 0.060 0.000 1.220 96 E HN -0.028 8.374 8.360 0.070 0.000 0.426 97 P HA 0.106 4.517 4.420 -0.015 0.000 0.271 97 P C -0.529 176.747 177.300 -0.039 0.000 1.216 97 P CA -0.357 62.735 63.100 -0.014 0.000 0.771 97 P CB 0.758 32.452 31.700 -0.009 0.000 0.864 98 K N 2.789 123.147 120.400 -0.070 0.000 2.187 98 K HA -0.156 4.131 4.320 -0.056 0.000 0.247 98 K C -0.090 176.409 176.600 -0.169 0.000 1.019 98 K CA 0.434 56.664 56.287 -0.095 0.000 0.893 98 K CB 0.881 33.323 32.500 -0.096 0.000 1.025 98 K HN 0.053 8.264 8.250 -0.065 0.000 0.500 99 K N 0.761 121.075 120.400 -0.143 0.000 2.182 99 K HA 0.213 4.420 4.320 -0.188 0.000 0.262 99 K C -0.185 176.315 176.600 -0.167 0.000 0.957 99 K CA -0.808 55.393 56.287 -0.144 0.000 0.842 99 K CB 0.955 33.438 32.500 -0.028 0.000 1.099 99 K HN 0.059 8.253 8.250 -0.094 0.000 0.438 100 H N 2.195 121.270 119.070 0.009 0.000 2.690 100 H HA -0.089 4.472 4.556 0.007 0.000 0.365 100 H C 0.512 175.844 175.328 0.007 0.000 1.142 100 H CA -0.299 55.754 56.048 0.007 0.000 1.417 100 H CB 0.491 30.258 29.762 0.007 0.000 1.446 100 H HN 0.121 8.351 8.280 -0.082 0.000 0.599 101 V N 0.734 120.720 119.914 0.120 0.000 2.540 101 V HA -0.103 4.046 4.120 0.049 0.000 0.297 101 V C -0.095 176.038 176.094 0.065 0.000 1.024 101 V CA 1.132 63.472 62.300 0.068 0.000 1.105 101 V CB 0.599 32.450 31.823 0.048 0.000 0.938 101 V HN 0.129 8.395 8.190 0.127 0.000 0.482 102 G N 7.073 115.901 108.800 0.046 0.000 2.542 102 G HA2 0.172 4.153 3.960 0.035 0.000 0.208 102 G HA3 0.172 4.155 3.960 0.038 0.000 0.208 102 G C -0.904 174.010 174.900 0.024 0.000 1.976 102 G CA -0.039 45.083 45.100 0.036 0.000 0.722 102 G HN 0.420 8.733 8.290 0.040 0.000 0.798 103 G N 0.643 109.455 108.800 0.021 0.000 2.609 103 G HA2 0.280 4.248 3.960 0.014 0.000 0.308 103 G HA3 0.280 4.248 3.960 0.014 0.000 0.308 103 G C -0.556 174.352 174.900 0.013 0.000 1.369 103 G CA -0.506 44.603 45.100 0.015 0.000 0.958 103 G HN -0.139 8.165 8.290 0.023 0.000 0.499 104 S N 1.494 117.200 115.700 0.011 0.000 2.646 104 S HA 0.190 4.665 4.470 0.009 0.000 0.276 104 S C 0.437 175.041 174.600 0.007 0.000 1.222 104 S CA -0.100 58.105 58.200 0.009 0.000 1.014 104 S CB 0.712 63.916 63.200 0.007 0.000 0.991 104 S HN 0.252 8.568 8.310 0.011 0.000 0.533 105 G N 1.844 110.648 108.800 0.006 0.000 3.035 105 G HA2 -0.137 3.825 3.960 0.003 0.000 0.214 105 G HA3 -0.137 3.825 3.960 0.005 0.000 0.214 105 G C -2.500 172.403 174.900 0.005 0.000 1.063 105 G CA -0.915 44.188 45.100 0.005 0.000 1.109 105 G HN 0.221 8.514 8.290 0.006 0.000 0.563 106 P HA 0.192 4.617 4.420 0.008 0.000 0.270 106 P C -0.949 176.354 177.300 0.005 0.000 1.242 106 P CA -0.189 62.915 63.100 0.006 0.000 0.768 106 P CB 0.659 32.363 31.700 0.006 0.000 0.820 107 S N 2.210 117.913 115.700 0.006 0.000 2.697 107 S HA 0.295 4.767 4.470 0.004 0.000 0.289 107 S C -1.285 173.319 174.600 0.006 0.000 1.149 107 S CA -0.780 57.423 58.200 0.005 0.000 0.850 107 S CB 1.641 64.844 63.200 0.004 0.000 1.151 107 S HN -0.001 8.314 8.310 0.007 0.000 0.491 108 S N 1.067 116.770 115.700 0.006 0.000 2.578 108 S HA 0.406 4.881 4.470 0.008 0.000 0.301 108 S C -0.519 174.084 174.600 0.006 0.000 1.091 108 S CA -0.250 57.954 58.200 0.007 0.000 1.032 108 S CB 0.846 64.050 63.200 0.006 0.000 1.064 108 S HN 0.159 8.471 8.310 0.004 0.000 0.508 109 G N 0.000 108.804 108.800 0.007 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 109 G CA 0.000 45.104 45.100 0.006 0.000 0.502 109 G HN 0.000 8.295 8.290 0.008 0.000 0.925