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 2k20_1_A DATA FIRST_RESID 7 DATA SEQUENCE GTREFLTFEV PLNDSGSAGL GVSVKGNRSK ENHADLGIFV KSIINGGAAS DATA SEQUENCE KDGRLRVNDQ LIAVNGESLL GKANQEAMET LRRSMSTEGN KRGMIQLIVA DATA SEQUENCE RRIS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 7 G C 0.000 174.915 174.900 0.025 0.000 0.946 7 G CA 0.000 45.115 45.100 0.026 0.000 0.502 8 T N -2.174 112.392 114.554 0.021 0.000 3.316 8 T HA 0.170 4.531 4.350 0.019 0.000 0.253 8 T C -1.383 173.325 174.700 0.014 0.000 0.995 8 T CA -1.085 61.024 62.100 0.016 0.000 1.031 8 T CB 0.995 69.868 68.868 0.008 0.000 1.125 8 T HN -0.394 7.857 8.240 0.020 0.000 0.539 9 R N 1.559 122.075 120.500 0.026 0.000 2.564 9 R HA 0.311 4.785 4.340 -0.011 -0.141 0.284 9 R C -1.296 175.035 176.300 0.051 0.000 1.031 9 R CA -0.726 55.383 56.100 0.014 0.000 0.904 9 R CB 3.109 33.414 30.300 0.009 0.000 1.199 9 R HN -0.436 7.795 8.270 0.038 0.061 0.443 10 E N 2.254 122.467 120.200 0.023 0.000 2.290 10 E HA 0.363 4.835 4.350 0.203 0.000 0.274 10 E C -1.768 174.861 176.600 0.047 0.000 0.889 10 E CA -1.430 55.030 56.400 0.099 0.000 0.760 10 E CB 2.871 32.620 29.700 0.081 0.000 1.206 10 E HN 0.498 8.839 8.360 -0.032 0.000 0.419 11 F N 1.444 121.376 119.950 -0.030 0.000 2.418 11 F HA 0.102 4.698 4.527 -0.051 -0.100 0.341 11 F C 0.501 176.227 175.800 -0.124 0.000 1.120 11 F CA 0.441 58.403 58.000 -0.064 0.000 1.232 11 F CB 1.084 40.043 39.000 -0.068 0.000 1.175 11 F HN 0.294 8.929 8.300 0.558 0.000 0.569 12 L N 2.579 123.758 121.223 -0.074 0.000 2.504 12 L HA 0.398 4.496 4.340 -0.402 0.000 0.265 12 L C -1.176 175.269 176.870 -0.709 0.000 0.975 12 L CA -0.661 53.921 54.840 -0.429 0.000 0.864 12 L CB 2.240 44.108 42.059 -0.317 0.000 1.212 12 L HN 0.948 9.045 8.230 -0.062 0.096 0.416 13 T N 6.577 120.694 114.554 -0.729 0.000 2.744 13 T HA 0.632 4.980 4.350 -0.348 -0.207 0.291 13 T C -1.069 173.250 174.700 -0.635 0.000 0.957 13 T CA 0.502 62.303 62.100 -0.499 0.000 1.002 13 T CB 0.790 69.534 68.868 -0.206 0.000 0.919 13 T HN 0.174 8.056 8.240 -0.597 0.000 0.468 14 F N 5.950 125.918 119.950 0.030 0.000 2.588 14 F HA 0.254 4.794 4.527 0.021 0.000 0.314 14 F C -2.107 173.702 175.800 0.016 0.000 1.069 14 F CA -2.239 55.774 58.000 0.021 0.000 0.931 14 F CB 4.005 43.017 39.000 0.019 0.000 1.260 14 F HN 0.897 9.004 8.300 -0.112 0.126 0.465 15 E N 0.624 120.963 120.200 0.233 0.000 2.114 15 E HA 0.428 5.015 4.350 0.103 -0.176 0.266 15 E C -0.966 175.690 176.600 0.092 0.000 0.896 15 E CA -1.156 55.317 56.400 0.122 0.000 0.750 15 E CB 0.371 30.122 29.700 0.086 0.000 1.121 15 E HN 0.234 8.758 8.360 0.273 0.000 0.413 16 V N 4.870 124.829 119.914 0.074 0.000 2.333 16 V HA 0.327 4.816 4.120 0.034 -0.349 0.274 16 V C -2.015 174.096 176.094 0.029 0.000 1.028 16 V CA -3.160 59.167 62.300 0.045 0.000 0.851 16 V CB 1.215 33.066 31.823 0.046 0.000 1.000 16 V HN 0.713 8.950 8.190 0.078 0.000 0.456 17 P HA 0.372 4.897 4.420 0.016 -0.096 0.287 17 P C -1.352 175.954 177.300 0.009 0.000 1.281 17 P CA -0.778 62.331 63.100 0.014 0.000 0.781 17 P CB 0.468 32.174 31.700 0.010 0.000 0.903 18 L N -2.374 118.854 121.223 0.009 0.000 3.202 18 L HA 0.586 4.929 4.340 0.005 0.000 0.278 18 L C 0.325 177.198 176.870 0.005 0.000 1.268 18 L CA -1.473 53.371 54.840 0.007 0.000 1.034 18 L CB -0.982 41.082 42.059 0.008 0.000 1.407 18 L HN -0.145 7.996 8.230 0.011 0.095 0.581 19 N N 1.077 119.781 118.700 0.005 0.000 2.187 19 N HA -0.458 4.284 4.740 0.005 0.000 0.194 19 N C 0.105 175.617 175.510 0.003 0.000 1.002 19 N CA 3.131 56.183 53.050 0.004 0.000 0.882 19 N CB -0.384 38.105 38.487 0.004 0.000 1.003 19 N HN -0.307 8.011 8.380 0.006 0.065 0.443 20 D N -2.342 118.060 120.400 0.002 0.000 2.431 20 D HA 0.057 4.698 4.640 0.002 0.000 0.227 20 D C 1.025 177.326 176.300 0.002 0.000 1.030 20 D CA 1.815 55.816 54.000 0.002 0.000 0.897 20 D CB 0.479 41.280 40.800 0.001 0.000 1.058 20 D HN -0.006 8.328 8.370 0.002 0.038 0.500 21 S N 1.437 117.138 115.700 0.002 0.000 2.555 21 S HA -0.077 4.394 4.470 0.002 0.000 0.230 21 S C 1.921 176.524 174.600 0.004 0.000 0.978 21 S CA 1.091 59.293 58.200 0.003 0.000 0.934 21 S CB -0.241 62.961 63.200 0.003 0.000 0.766 21 S HN -0.086 8.153 8.310 0.002 0.072 0.533 22 G N 0.479 109.282 108.800 0.004 0.000 2.550 22 G HA2 -0.404 3.559 3.960 0.005 0.000 0.222 22 G HA3 -0.404 3.559 3.960 0.004 0.000 0.222 22 G C 0.508 175.410 174.900 0.003 0.000 1.113 22 G CA 2.277 47.379 45.100 0.004 0.000 0.748 22 G HN 0.549 8.702 8.290 0.004 0.139 0.585 23 S N 0.150 115.852 115.700 0.003 0.000 2.406 23 S HA -0.114 4.358 4.470 0.002 0.000 0.224 23 S C 1.070 175.672 174.600 0.003 0.000 1.030 23 S CA 1.675 59.876 58.200 0.002 0.000 0.958 23 S CB 0.085 63.287 63.200 0.002 0.000 0.811 23 S HN -0.804 7.473 8.310 0.003 0.036 0.489 24 A N -0.268 122.554 122.820 0.003 0.000 2.238 24 A HA 0.128 4.450 4.320 0.003 0.000 0.208 24 A C 0.857 178.443 177.584 0.004 0.000 1.177 24 A CA 0.676 52.715 52.037 0.003 0.000 0.804 24 A CB 0.194 19.196 19.000 0.003 0.000 0.823 24 A HN -0.422 7.632 8.150 0.003 0.098 0.482 25 G N -1.246 107.556 108.800 0.005 0.000 2.640 25 G HA2 -0.287 3.676 3.960 0.005 0.000 0.226 25 G HA3 -0.287 3.676 3.960 0.005 0.000 0.226 25 G C -0.355 174.549 174.900 0.007 0.000 1.222 25 G CA 1.250 46.353 45.100 0.005 0.000 0.729 25 G HN 0.353 8.458 8.290 0.004 0.187 0.516 26 L N -0.031 121.197 121.223 0.007 0.000 2.899 26 L HA 0.037 4.383 4.340 0.009 0.000 0.329 26 L C -1.714 175.161 176.870 0.007 0.000 1.061 26 L CA 1.367 56.213 54.840 0.009 0.000 1.569 26 L CB 2.727 44.794 42.059 0.014 0.000 2.617 26 L HN -0.393 7.740 8.230 0.006 0.101 0.549 27 G N -1.068 107.736 108.800 0.007 0.000 2.455 27 G HA2 -0.267 3.696 3.960 0.005 0.000 0.169 27 G HA3 -0.267 3.695 3.960 0.003 0.000 0.169 27 G C -2.110 172.794 174.900 0.008 0.000 1.074 27 G CA 0.057 45.161 45.100 0.006 0.000 0.796 27 G HN -0.504 7.790 8.290 0.008 0.000 0.489 28 V N -6.048 113.872 119.914 0.011 0.000 3.147 28 V HA 0.659 4.997 4.120 0.014 -0.210 0.299 28 V C -2.334 173.770 176.094 0.016 0.000 1.302 28 V CA -2.785 59.524 62.300 0.015 0.000 1.015 28 V CB 3.123 34.958 31.823 0.019 0.000 1.086 28 V HN -0.583 7.613 8.190 0.010 0.000 0.437 29 S N 4.130 119.842 115.700 0.020 0.000 2.433 29 S HA 0.450 4.930 4.470 0.017 0.000 0.310 29 S C -0.988 173.629 174.600 0.030 0.000 1.097 29 S CA -0.927 57.286 58.200 0.021 0.000 1.103 29 S CB 0.659 63.872 63.200 0.021 0.000 0.992 29 S HN 0.554 8.754 8.310 0.022 0.123 0.469 30 V N -0.725 119.203 119.914 0.024 0.000 2.630 30 V HA 0.413 4.688 4.120 0.040 -0.131 0.305 30 V C -0.892 175.222 176.094 0.033 0.000 1.046 30 V CA -2.769 59.546 62.300 0.025 0.000 0.934 30 V CB 2.044 33.867 31.823 -0.001 0.000 1.003 30 V HN 0.455 8.655 8.190 0.017 0.000 0.451 31 K N 5.266 125.701 120.400 0.059 0.000 2.571 31 K HA 0.355 4.705 4.320 0.049 0.000 0.252 31 K C -1.636 175.046 176.600 0.137 0.000 0.956 31 K CA -0.818 55.521 56.287 0.086 0.000 0.822 31 K CB 3.428 35.992 32.500 0.106 0.000 1.286 31 K HN 0.101 8.392 8.250 0.070 0.000 0.439 32 G N 3.670 112.512 108.800 0.071 0.000 2.509 32 G HA2 0.493 4.468 3.960 -0.080 0.000 0.328 32 G HA3 0.493 4.579 3.960 -0.079 -0.174 0.328 32 G C -1.572 173.464 174.900 0.226 0.000 1.194 32 G CA -1.517 43.610 45.100 0.045 0.000 0.967 32 G HN 0.269 8.586 8.290 0.045 0.000 0.488 33 N N -1.806 117.109 118.700 0.359 0.000 2.741 33 N HA 0.348 5.206 4.740 0.195 0.000 0.310 33 N C -1.829 173.780 175.510 0.165 0.000 1.295 33 N CA -1.001 52.214 53.050 0.275 0.000 0.893 33 N CB 3.899 42.576 38.487 0.318 0.000 1.247 33 N HN 0.048 8.655 8.380 0.377 0.000 0.596 34 R N -1.760 118.822 120.500 0.136 0.000 2.584 34 R HA 0.224 4.784 4.340 0.108 -0.156 0.276 34 R C -1.229 175.139 176.300 0.114 0.000 1.046 34 R CA -0.587 55.586 56.100 0.122 0.000 0.906 34 R CB 3.751 34.128 30.300 0.128 0.000 1.215 34 R HN 0.280 8.627 8.270 0.128 0.000 0.449 35 S N 4.989 120.743 115.700 0.090 0.000 2.561 35 S HA -0.199 4.291 4.470 0.033 0.000 0.294 35 S C 0.423 175.017 174.600 -0.010 0.000 1.294 35 S CA 1.477 59.700 58.200 0.038 0.000 1.055 35 S CB 0.679 63.891 63.200 0.019 0.000 0.819 35 S HN 0.645 8.886 8.310 0.091 0.124 0.503 36 K N 4.510 124.877 120.400 -0.055 0.000 2.025 36 K HA -0.280 3.995 4.320 -0.074 0.000 0.207 36 K C 0.470 176.885 176.600 -0.309 0.000 1.049 36 K CA 2.654 58.871 56.287 -0.117 0.000 0.933 36 K CB -0.054 32.405 32.500 -0.068 0.000 0.714 36 K HN 0.460 8.690 8.250 -0.032 0.000 0.438 37 E N -2.030 118.032 120.200 -0.231 0.000 2.110 37 E HA -0.061 4.092 4.350 -0.328 0.000 0.193 37 E C 1.012 177.462 176.600 -0.249 0.000 0.950 37 E CA 1.042 57.290 56.400 -0.253 0.000 0.840 37 E CB -0.079 29.548 29.700 -0.121 0.000 0.809 37 E HN 0.001 8.278 8.360 -0.138 0.000 0.465 38 N N -2.219 116.408 118.700 -0.123 0.000 2.381 38 N HA -0.179 4.549 4.740 -0.020 0.000 0.182 38 N C -0.530 175.008 175.510 0.048 0.000 1.025 38 N CA 0.903 53.934 53.050 -0.032 0.000 0.888 38 N CB -0.255 38.231 38.487 -0.002 0.000 0.965 38 N HN -0.064 8.258 8.380 -0.097 0.000 0.438 39 H N -3.973 115.105 119.070 0.014 0.000 2.921 39 H HA -0.307 4.451 4.556 0.017 -0.192 0.281 39 H C -1.596 173.742 175.328 0.016 0.000 1.165 39 H CA 0.965 57.022 56.048 0.015 0.000 1.151 39 H CB -2.195 27.574 29.762 0.011 0.000 1.311 39 H HN -0.656 7.420 8.280 -0.128 0.127 0.361 40 A N -2.098 120.793 122.820 0.119 0.000 2.309 40 A HA 0.076 4.440 4.320 0.073 0.000 0.298 40 A C -0.653 176.972 177.584 0.068 0.000 1.165 40 A CA -0.990 51.093 52.037 0.076 0.000 0.821 40 A CB 1.032 20.063 19.000 0.051 0.000 1.102 40 A HN -0.502 7.652 8.150 0.088 0.049 0.500 41 D N 3.716 124.145 120.400 0.049 0.000 2.583 41 D HA -0.291 4.552 4.640 0.054 -0.170 0.232 41 D C -0.197 176.127 176.300 0.039 0.000 1.128 41 D CA 0.940 54.963 54.000 0.038 0.000 0.859 41 D CB -0.395 40.409 40.800 0.007 0.000 1.169 41 D HN 0.288 8.682 8.370 0.041 0.000 0.481 42 L N 1.751 123.015 121.223 0.069 0.000 2.741 42 L HA 0.119 4.505 4.340 0.077 0.000 0.237 42 L C -0.111 176.762 176.870 0.005 0.000 1.178 42 L CA -0.635 54.268 54.840 0.106 0.000 0.973 42 L CB -0.521 41.673 42.059 0.225 0.000 1.255 42 L HN 0.407 8.556 8.230 0.090 0.135 0.498 43 G N -1.707 107.010 108.800 -0.138 0.000 2.757 43 G HA2 -0.247 3.572 3.960 -0.236 0.000 0.638 43 G HA3 -0.247 3.485 3.960 -0.380 0.000 0.638 43 G C -1.989 172.484 174.900 -0.711 0.000 1.344 43 G CA -0.545 44.344 45.100 -0.353 0.000 0.855 43 G HN -0.407 7.837 8.290 -0.074 0.002 0.537 44 I N -3.664 116.473 120.570 -0.721 0.000 2.607 44 I HA 0.294 4.280 4.170 -0.616 -0.185 0.305 44 I C -2.511 173.050 176.117 -0.927 0.000 0.995 44 I CA -2.446 58.442 61.300 -0.687 0.000 1.148 44 I CB 0.505 38.343 38.000 -0.271 0.000 1.323 44 I HN 0.175 8.078 8.210 -0.512 0.000 0.461 45 F N -0.364 119.583 119.950 -0.005 0.000 2.569 45 F HA 0.430 5.142 4.527 -0.009 -0.190 0.312 45 F C 0.218 176.018 175.800 -0.000 0.000 1.109 45 F CA -2.375 55.621 58.000 -0.006 0.000 0.919 45 F CB 3.263 42.258 39.000 -0.009 0.000 1.211 45 F HN 0.606 8.720 8.300 -0.089 0.134 0.446 46 V N 3.885 123.897 119.914 0.163 0.000 2.484 46 V HA -0.337 3.826 4.120 0.072 0.000 0.276 46 V C 0.742 176.894 176.094 0.097 0.000 0.976 46 V CA 1.804 64.163 62.300 0.099 0.000 1.141 46 V CB -1.600 30.270 31.823 0.077 0.000 0.975 46 V HN 0.375 8.665 8.190 0.166 0.000 0.466 47 K N 9.835 130.284 120.400 0.082 0.000 2.062 47 K HA -0.130 4.232 4.320 0.071 0.000 0.205 47 K C -0.186 176.438 176.600 0.040 0.000 1.051 47 K CA 1.454 57.779 56.287 0.064 0.000 0.941 47 K CB 0.821 33.355 32.500 0.057 0.000 0.719 47 K HN 1.065 9.265 8.250 0.073 0.094 0.440 48 S N -4.565 111.155 115.700 0.034 0.000 2.584 48 S HA 0.090 4.573 4.470 0.021 0.000 0.282 48 S C -2.469 172.143 174.600 0.019 0.000 1.138 48 S CA -0.006 58.208 58.200 0.023 0.000 0.987 48 S CB 1.098 64.308 63.200 0.017 0.000 1.137 48 S HN -0.512 7.820 8.310 0.037 0.000 0.457 49 I N 6.724 127.303 120.570 0.016 0.000 2.352 49 I HA -0.048 4.210 4.170 0.014 -0.079 0.290 49 I C -0.338 175.782 176.117 0.005 0.000 1.036 49 I CA -0.409 60.897 61.300 0.011 0.000 1.336 49 I CB 0.642 38.646 38.000 0.007 0.000 1.407 49 I HN 0.275 8.494 8.210 0.015 0.000 0.497 50 I N 8.203 128.776 120.570 0.005 0.000 2.792 50 I HA -0.230 3.941 4.170 0.003 0.000 0.284 50 I C -0.799 175.317 176.117 -0.002 0.000 1.166 50 I CA 0.348 61.650 61.300 0.002 0.000 1.375 50 I CB 0.126 38.127 38.000 0.003 0.000 1.421 50 I HN 0.529 8.622 8.210 0.007 0.122 0.544 51 N N 7.713 126.411 118.700 -0.003 0.000 2.598 51 N HA -0.267 4.468 4.740 -0.008 0.000 0.300 51 N C 0.225 175.731 175.510 -0.006 0.000 1.224 51 N CA 0.390 53.437 53.050 -0.006 0.000 1.125 51 N CB -0.996 37.488 38.487 -0.005 0.000 1.468 51 N HN 0.296 8.675 8.380 -0.001 0.000 0.504 52 G N 0.658 109.454 108.800 -0.007 0.000 3.609 52 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.219 52 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.219 52 G C -0.761 174.135 174.900 -0.006 0.000 0.951 52 G CA 0.037 45.133 45.100 -0.007 0.000 0.867 52 G HN 0.328 8.588 8.290 -0.008 0.026 0.478 53 G N 0.385 109.183 108.800 -0.004 0.000 2.583 53 G HA2 0.010 3.969 3.960 -0.002 0.000 0.275 53 G HA3 0.010 4.044 3.960 -0.001 -0.074 0.275 53 G C -0.203 174.695 174.900 -0.005 0.000 1.342 53 G CA -0.631 44.467 45.100 -0.003 0.000 1.030 53 G HN -0.345 7.835 8.290 -0.004 0.108 0.520 54 A N 0.288 123.107 122.820 -0.002 0.000 1.902 54 A HA -0.240 4.077 4.320 -0.004 0.000 0.217 54 A C 2.150 179.731 177.584 -0.006 0.000 1.181 54 A CA 3.013 55.049 52.037 -0.002 0.000 0.623 54 A CB -0.123 18.879 19.000 0.005 0.000 0.818 54 A HN 0.220 8.293 8.150 0.001 0.077 0.443 55 A N -2.118 120.701 122.820 -0.003 0.000 1.902 55 A HA -0.297 4.020 4.320 -0.004 0.000 0.217 55 A C 1.823 179.391 177.584 -0.026 0.000 1.181 55 A CA 3.142 55.175 52.037 -0.006 0.000 0.623 55 A CB -1.055 17.950 19.000 0.007 0.000 0.818 55 A HN 0.015 8.166 8.150 0.002 0.000 0.443 56 S N -3.669 112.019 115.700 -0.021 0.000 2.423 56 S HA -0.249 4.201 4.470 -0.034 0.000 0.231 56 S C 1.495 176.073 174.600 -0.036 0.000 1.014 56 S CA 2.577 60.761 58.200 -0.028 0.000 0.965 56 S CB -0.329 62.860 63.200 -0.017 0.000 0.785 56 S HN 0.146 8.448 8.310 -0.012 0.000 0.495 57 K N -0.411 119.970 120.400 -0.031 0.000 2.228 57 K HA -0.174 4.127 4.320 -0.031 0.000 0.202 57 K C 2.065 178.638 176.600 -0.046 0.000 1.051 57 K CA 2.092 58.360 56.287 -0.031 0.000 0.960 57 K CB 0.032 32.520 32.500 -0.020 0.000 0.743 57 K HN -0.575 7.539 8.250 -0.023 0.122 0.458 58 D N -1.733 118.634 120.400 -0.056 0.000 2.221 58 D HA -0.232 4.373 4.640 -0.058 0.000 0.204 58 D C 1.367 177.585 176.300 -0.135 0.000 0.982 58 D CA 2.715 56.666 54.000 -0.082 0.000 0.857 58 D CB 0.303 41.053 40.800 -0.082 0.000 0.934 58 D HN -0.343 7.870 8.370 -0.046 0.130 0.475 59 G N -3.968 104.750 108.800 -0.136 0.000 2.155 59 G HA2 -0.368 3.522 3.960 -0.116 0.000 0.257 59 G HA3 -0.368 3.516 3.960 -0.127 0.000 0.257 59 G C 0.093 174.833 174.900 -0.266 0.000 0.983 59 G CA 1.278 46.287 45.100 -0.152 0.000 0.676 59 G HN -0.323 7.877 8.290 -0.106 0.027 0.528 60 R N -3.521 116.730 120.500 -0.415 0.000 2.541 60 R HA 0.125 4.070 4.340 -0.658 0.000 0.332 60 R C -1.003 174.962 176.300 -0.558 0.000 0.951 60 R CA -0.808 54.786 56.100 -0.843 0.000 1.136 60 R CB 1.531 30.665 30.300 -1.943 0.000 1.449 60 R HN -0.249 7.774 8.270 -0.326 0.052 0.531 61 L N -0.536 120.549 121.223 -0.231 0.000 2.282 61 L HA 0.065 4.424 4.340 0.031 0.000 0.288 61 L C -1.344 175.513 176.870 -0.023 0.000 1.033 61 L CA -0.349 54.462 54.840 -0.049 0.000 0.807 61 L CB 1.815 43.866 42.059 -0.013 0.000 1.209 61 L HN -0.519 7.582 8.230 -0.214 0.000 0.423 62 R N 2.849 123.364 120.500 0.025 0.000 2.673 62 R HA 0.310 4.655 4.340 0.007 0.000 0.281 62 R C -1.649 174.675 176.300 0.040 0.000 0.991 62 R CA -1.963 54.151 56.100 0.022 0.000 0.896 62 R CB 1.907 32.220 30.300 0.022 0.000 1.201 62 R HN -0.206 8.102 8.270 0.063 0.000 0.457 63 V N 1.708 121.641 119.914 0.031 0.000 2.901 63 V HA -0.422 3.812 4.120 0.050 -0.084 0.307 63 V C 0.180 176.301 176.094 0.045 0.000 1.084 63 V CA 1.829 64.153 62.300 0.039 0.000 1.184 63 V CB 0.197 32.036 31.823 0.026 0.000 0.941 63 V HN 0.315 8.517 8.190 0.020 0.000 0.493 64 N N -1.282 117.458 118.700 0.066 0.000 3.003 64 N HA -0.320 4.460 4.740 0.067 0.000 0.237 64 N C -1.515 174.057 175.510 0.104 0.000 0.969 64 N CA 1.410 54.497 53.050 0.062 0.000 0.941 64 N CB -0.743 37.750 38.487 0.009 0.000 1.098 64 N HN 0.660 8.968 8.380 0.084 0.122 0.563 65 D N 0.278 120.749 120.400 0.119 0.000 2.280 65 D HA 0.156 4.851 4.640 0.090 0.000 0.243 65 D C -0.929 175.449 176.300 0.130 0.000 1.129 65 D CA -0.004 54.062 54.000 0.109 0.000 0.848 65 D CB 0.929 41.787 40.800 0.096 0.000 1.107 65 D HN -0.618 7.770 8.370 0.108 0.047 0.471 66 Q N 6.049 125.926 119.800 0.128 0.000 2.314 66 Q HA 0.410 4.974 4.340 -0.003 -0.225 0.258 66 Q C -0.498 175.460 176.000 -0.071 0.000 0.954 66 Q CA -0.163 55.667 55.803 0.044 0.000 0.890 66 Q CB 1.475 30.272 28.738 0.098 0.000 1.210 66 Q HN -0.042 8.291 8.270 0.105 0.000 0.410 67 L N 5.130 126.272 121.223 -0.135 0.000 2.350 67 L HA -0.044 4.370 4.340 -0.057 -0.108 0.275 67 L C -0.368 176.445 176.870 -0.095 0.000 1.099 67 L CA 0.813 55.596 54.840 -0.095 0.000 0.808 67 L CB 0.434 42.437 42.059 -0.092 0.000 1.149 67 L HN 0.029 8.122 8.230 -0.229 0.000 0.442 68 I N -0.224 120.316 120.570 -0.050 0.000 4.033 68 I HA 0.171 4.322 4.170 -0.032 0.000 0.296 68 I C -1.393 174.726 176.117 0.003 0.000 1.210 68 I CA 0.378 61.669 61.300 -0.015 0.000 1.341 68 I CB 2.447 40.470 38.000 0.039 0.000 1.369 68 I HN 0.979 9.071 8.210 -0.036 0.096 0.453 69 A N -3.178 119.644 122.820 0.004 0.000 2.540 69 A HA 0.469 4.940 4.320 -0.001 -0.152 0.297 69 A C -3.201 174.385 177.584 0.002 0.000 1.056 69 A CA -0.761 51.279 52.037 0.005 0.000 0.700 69 A CB 3.479 22.488 19.000 0.015 0.000 1.280 69 A HN -0.362 7.789 8.150 0.001 0.000 0.398 70 V N 1.269 121.183 119.914 0.000 0.000 2.531 70 V HA 0.438 4.711 4.120 0.010 -0.148 0.301 70 V C -0.797 175.300 176.094 0.006 0.000 1.034 70 V CA -2.467 59.836 62.300 0.005 0.000 0.865 70 V CB 2.918 34.742 31.823 0.002 0.000 0.995 70 V HN 0.100 8.188 8.190 -0.002 0.101 0.424 71 N N 8.083 126.789 118.700 0.010 0.000 2.741 71 N HA -0.283 4.464 4.740 0.012 0.000 0.250 71 N C -0.253 175.260 175.510 0.005 0.000 1.115 71 N CA 1.508 54.563 53.050 0.009 0.000 0.724 71 N CB -0.763 37.729 38.487 0.007 0.000 1.090 71 N HN 1.176 9.425 8.380 0.014 0.139 0.558 72 G N -5.396 103.406 108.800 0.004 0.000 2.149 72 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.235 72 G HA3 -0.320 3.640 3.960 0.000 0.000 0.235 72 G C -1.180 173.720 174.900 0.000 0.000 1.018 72 G CA 0.101 45.202 45.100 0.001 0.000 0.728 72 G HN 0.401 8.662 8.290 0.005 0.032 0.508 73 E N -0.551 119.649 120.200 0.000 0.000 2.325 73 E HA 0.165 4.514 4.350 -0.001 0.000 0.248 73 E C -0.830 175.769 176.600 -0.002 0.000 0.912 73 E CA -1.965 54.434 56.400 -0.001 0.000 0.782 73 E CB 1.295 30.994 29.700 -0.002 0.000 1.264 73 E HN -0.547 7.665 8.360 0.001 0.149 0.417 74 S N 3.970 119.670 115.700 -0.000 0.000 2.569 74 S HA -0.101 4.563 4.470 0.004 -0.192 0.274 74 S C 0.788 175.384 174.600 -0.007 0.000 1.353 74 S CA 0.952 59.153 58.200 0.001 0.000 1.023 74 S CB 0.465 63.669 63.200 0.007 0.000 0.876 74 S HN 0.611 8.921 8.310 0.001 0.000 0.540 75 L N 2.421 123.635 121.223 -0.014 0.000 2.817 75 L HA 0.290 4.617 4.340 -0.021 0.000 0.248 75 L C 1.175 178.028 176.870 -0.027 0.000 1.133 75 L CA 0.041 54.865 54.840 -0.026 0.000 0.935 75 L CB 0.853 42.886 42.059 -0.043 0.000 1.266 75 L HN 0.305 8.528 8.230 -0.012 0.000 0.535 76 L N -0.425 120.788 121.223 -0.018 0.000 2.261 76 L HA -0.282 4.043 4.340 -0.024 0.000 0.216 76 L C 0.938 177.803 176.870 -0.008 0.000 1.114 76 L CA 2.109 56.941 54.840 -0.013 0.000 0.777 76 L CB -0.057 42.005 42.059 0.004 0.000 0.910 76 L HN -1.006 7.218 8.230 -0.010 0.000 0.440 77 G N -4.872 103.924 108.800 -0.007 0.000 3.440 77 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.263 77 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.263 77 G C -1.229 173.667 174.900 -0.007 0.000 1.236 77 G CA -0.351 44.746 45.100 -0.004 0.000 0.927 77 G HN -0.137 8.098 8.290 -0.007 0.051 0.530 78 K N -4.130 116.262 120.400 -0.012 0.000 2.607 78 K HA 0.278 4.592 4.320 -0.009 0.000 0.287 78 K C -2.120 174.468 176.600 -0.019 0.000 0.996 78 K CA -1.610 54.668 56.287 -0.014 0.000 0.876 78 K CB 2.237 34.727 32.500 -0.015 0.000 1.496 78 K HN -0.721 7.417 8.250 -0.016 0.102 0.415 79 A N -0.674 122.136 122.820 -0.016 0.000 2.386 79 A HA -0.063 4.576 4.320 -0.014 -0.327 0.246 79 A C 0.653 178.218 177.584 -0.032 0.000 1.089 79 A CA -0.558 51.468 52.037 -0.018 0.000 0.790 79 A CB 1.042 20.036 19.000 -0.011 0.000 1.042 79 A HN 0.430 8.572 8.150 -0.013 0.000 0.497 80 N N 0.089 118.767 118.700 -0.037 0.000 2.025 80 N HA -0.527 4.159 4.740 -0.089 0.000 0.194 80 N C 1.916 177.401 175.510 -0.043 0.000 1.044 80 N CA 4.390 57.405 53.050 -0.058 0.000 0.851 80 N CB -0.417 38.040 38.487 -0.050 0.000 1.036 80 N HN 0.671 9.036 8.380 -0.024 0.000 0.422 81 Q N -0.646 119.140 119.800 -0.025 0.000 2.152 81 Q HA -0.248 4.082 4.340 -0.017 0.000 0.206 81 Q C 2.494 178.482 176.000 -0.019 0.000 0.985 81 Q CA 3.180 58.972 55.803 -0.018 0.000 0.863 81 Q CB -1.054 27.678 28.738 -0.011 0.000 0.904 81 Q HN 0.443 8.702 8.270 -0.019 0.000 0.422 82 E N -1.211 118.977 120.200 -0.020 0.000 2.107 82 E HA -0.260 4.081 4.350 -0.014 0.000 0.191 82 E C 1.849 178.435 176.600 -0.023 0.000 0.982 82 E CA 2.458 58.848 56.400 -0.018 0.000 0.809 82 E CB -0.381 29.310 29.700 -0.015 0.000 0.756 82 E HN 0.214 8.467 8.360 -0.020 0.094 0.459 83 A N -0.061 122.740 122.820 -0.033 0.000 1.855 83 A HA -0.286 4.015 4.320 -0.033 0.000 0.215 83 A C 1.996 179.558 177.584 -0.038 0.000 1.191 83 A CA 3.488 55.501 52.037 -0.040 0.000 0.613 83 A CB -0.460 18.503 19.000 -0.062 0.000 0.829 83 A HN 0.408 8.318 8.150 -0.036 0.218 0.442 84 M N -3.424 116.152 119.600 -0.040 0.000 2.279 84 M HA -0.405 4.054 4.480 -0.034 0.000 0.264 84 M C 2.109 178.397 176.300 -0.019 0.000 1.062 84 M CA 3.615 58.896 55.300 -0.031 0.000 1.099 84 M CB -0.328 32.255 32.600 -0.029 0.000 1.394 84 M HN 0.555 8.710 8.290 -0.045 0.108 0.426 85 E N 0.081 120.271 120.200 -0.017 0.000 2.158 85 E HA -0.200 4.145 4.350 -0.009 0.000 0.191 85 E C 2.059 178.653 176.600 -0.010 0.000 0.982 85 E CA 2.893 59.287 56.400 -0.011 0.000 0.823 85 E CB -0.246 29.448 29.700 -0.010 0.000 0.766 85 E HN -0.209 8.016 8.360 -0.020 0.123 0.468 86 T N 2.913 117.459 114.554 -0.013 0.000 2.857 86 T HA -0.232 4.113 4.350 -0.008 0.000 0.266 86 T C 1.828 176.522 174.700 -0.009 0.000 1.048 86 T CA 5.289 67.382 62.100 -0.011 0.000 1.139 86 T CB -0.102 68.758 68.868 -0.014 0.000 0.874 86 T HN -0.083 7.936 8.240 -0.017 0.211 0.455 87 L N -1.210 120.006 121.223 -0.011 0.000 2.179 87 L HA -0.029 4.308 4.340 -0.004 0.000 0.208 87 L C 1.414 178.282 176.870 -0.002 0.000 1.096 87 L CA 3.241 58.077 54.840 -0.007 0.000 0.779 87 L CB -1.542 40.511 42.059 -0.010 0.000 0.922 87 L HN 0.340 8.561 8.230 -0.016 0.000 0.443 88 R N 0.165 120.663 120.500 -0.004 0.000 2.080 88 R HA -0.395 3.946 4.340 0.001 0.000 0.236 88 R C 2.355 178.655 176.300 -0.000 0.000 1.137 88 R CA 3.700 59.799 56.100 -0.001 0.000 0.943 88 R CB -0.122 30.176 30.300 -0.003 0.000 0.846 88 R HN -0.250 7.935 8.270 -0.007 0.080 0.431 89 R N -1.831 118.668 120.500 -0.001 0.000 2.090 89 R HA -0.170 4.170 4.340 0.000 0.000 0.228 89 R C 2.155 178.455 176.300 0.001 0.000 1.110 89 R CA 2.994 59.094 56.100 -0.000 0.000 0.973 89 R CB -0.844 29.455 30.300 -0.002 0.000 0.869 89 R HN -0.260 8.008 8.270 -0.003 0.000 0.440 90 S N 0.684 116.384 115.700 0.001 0.000 2.423 90 S HA -0.208 4.263 4.470 0.002 0.000 0.231 90 S C 1.837 176.440 174.600 0.005 0.000 1.014 90 S CA 3.464 61.665 58.200 0.002 0.000 0.965 90 S CB 0.191 63.392 63.200 0.002 0.000 0.785 90 S HN -0.283 7.959 8.310 -0.001 0.067 0.495 91 M N -3.321 116.283 119.600 0.006 0.000 2.435 91 M HA 0.032 4.518 4.480 0.011 0.000 0.265 91 M C 0.582 176.886 176.300 0.007 0.000 1.104 91 M CA 3.007 58.312 55.300 0.009 0.000 1.140 91 M CB 0.554 33.160 32.600 0.010 0.000 1.372 91 M HN 0.034 8.104 8.290 0.004 0.223 0.456 92 S N -1.915 113.788 115.700 0.005 0.000 2.588 92 S HA 0.222 4.695 4.470 0.005 0.000 0.245 92 S C -0.451 174.152 174.600 0.004 0.000 1.021 92 S CA 0.406 58.608 58.200 0.004 0.000 1.006 92 S CB 0.875 64.077 63.200 0.003 0.000 0.830 92 S HN -0.238 7.981 8.310 0.004 0.094 0.468 93 T N -0.581 113.975 114.554 0.004 0.000 3.312 93 T HA 0.150 4.501 4.350 0.003 0.000 0.266 93 T C -0.705 173.997 174.700 0.004 0.000 0.849 93 T CA 1.391 63.493 62.100 0.003 0.000 0.897 93 T CB 0.763 69.632 68.868 0.002 0.000 1.251 93 T HN -0.356 7.814 8.240 0.005 0.073 0.564 94 E N 0.241 120.443 120.200 0.004 0.000 2.367 94 E HA 0.252 4.604 4.350 0.004 0.000 0.204 94 E C 1.314 177.918 176.600 0.007 0.000 0.840 94 E CA 1.129 57.532 56.400 0.005 0.000 1.051 94 E CB 1.713 31.416 29.700 0.004 0.000 1.051 94 E HN -0.568 7.795 8.360 0.005 0.000 0.509 95 G N -0.174 108.631 108.800 0.009 0.000 2.453 95 G HA2 -0.241 3.807 3.960 0.012 0.000 0.215 95 G HA3 -0.241 3.737 3.960 0.014 -0.009 0.215 95 G C -0.128 174.779 174.900 0.011 0.000 1.147 95 G CA 1.911 47.018 45.100 0.012 0.000 0.802 95 G HN 0.583 8.777 8.290 0.008 0.101 0.535 96 N N -0.451 118.255 118.700 0.009 0.000 2.300 96 N HA -0.324 4.421 4.740 0.009 0.000 0.179 96 N C 1.484 176.998 175.510 0.007 0.000 1.016 96 N CA 1.999 55.053 53.050 0.008 0.000 0.876 96 N CB -0.215 38.276 38.487 0.006 0.000 0.979 96 N HN -0.057 8.328 8.380 0.008 0.000 0.432 97 K N -1.581 118.823 120.400 0.006 0.000 2.189 97 K HA -0.290 4.033 4.320 0.004 0.000 0.207 97 K C 1.165 177.769 176.600 0.006 0.000 1.046 97 K CA 2.499 58.789 56.287 0.005 0.000 0.928 97 K CB -0.249 32.254 32.500 0.005 0.000 0.720 97 K HN 0.058 8.311 8.250 0.006 0.000 0.458 98 R N -4.830 115.675 120.500 0.007 0.000 2.250 98 R HA 0.125 4.469 4.340 0.007 0.000 0.194 98 R C 0.884 177.189 176.300 0.008 0.000 0.927 98 R CA 0.254 56.358 56.100 0.008 0.000 1.052 98 R CB 1.061 31.366 30.300 0.009 0.000 1.055 98 R HN -0.585 7.656 8.270 0.008 0.033 0.537 99 G N -0.459 108.346 108.800 0.009 0.000 2.260 99 G HA2 -0.243 3.753 3.960 0.008 0.000 0.179 99 G HA3 -0.243 3.722 3.960 0.008 0.000 0.179 99 G C -2.088 172.819 174.900 0.012 0.000 1.002 99 G CA -0.192 44.913 45.100 0.009 0.000 0.677 99 G HN -0.298 7.886 8.290 0.009 0.112 0.486 100 M N -3.787 115.822 119.600 0.015 0.000 2.414 100 M HA 0.595 5.243 4.480 0.019 -0.157 0.287 100 M C -2.501 173.812 176.300 0.022 0.000 1.181 100 M CA -0.407 54.905 55.300 0.020 0.000 0.933 100 M CB 4.126 36.740 32.600 0.023 0.000 1.732 100 M HN -0.474 7.824 8.290 0.014 0.000 0.486 101 I N -1.772 118.815 120.570 0.027 0.000 2.460 101 I HA 0.476 4.758 4.170 0.022 -0.098 0.298 101 I C -1.904 174.236 176.117 0.038 0.000 0.989 101 I CA -2.584 58.732 61.300 0.027 0.000 1.173 101 I CB 3.870 41.884 38.000 0.024 0.000 1.338 101 I HN 0.676 8.809 8.210 0.029 0.095 0.456 102 Q N 5.484 125.303 119.800 0.032 0.000 2.327 102 Q HA 0.079 4.449 4.340 0.050 0.000 0.254 102 Q C -1.354 174.669 176.000 0.038 0.000 0.952 102 Q CA -0.153 55.672 55.803 0.037 0.000 0.884 102 Q CB 1.219 29.970 28.738 0.022 0.000 1.224 102 Q HN 0.143 8.572 8.270 0.024 -0.145 0.422 103 L N 4.989 126.241 121.223 0.048 0.000 2.409 103 L HA 0.568 5.041 4.340 0.030 -0.116 0.262 103 L C -1.524 175.344 176.870 -0.004 0.000 0.992 103 L CA -0.474 54.392 54.840 0.043 0.000 0.817 103 L CB 5.021 47.138 42.059 0.097 0.000 1.350 103 L HN 0.834 9.014 8.230 0.058 0.084 0.411 104 I N 1.775 122.339 120.570 -0.011 0.000 2.497 104 I HA 0.460 4.745 4.170 -0.099 -0.174 0.284 104 I C -1.956 174.145 176.117 -0.027 0.000 1.060 104 I CA -0.586 60.694 61.300 -0.033 0.000 1.071 104 I CB 2.461 40.468 38.000 0.012 0.000 1.216 104 I HN 0.456 8.668 8.210 0.004 0.000 0.442 105 V N 1.805 121.681 119.914 -0.063 0.000 2.962 105 V HA 1.126 5.325 4.120 -0.073 -0.123 0.313 105 V C -2.486 173.520 176.094 -0.146 0.000 1.099 105 V CA -3.470 58.790 62.300 -0.067 0.000 0.971 105 V CB 4.371 36.198 31.823 0.007 0.000 1.028 105 V HN 1.059 9.062 8.190 -0.120 0.115 0.430 106 A N 1.892 124.578 122.820 -0.223 0.000 2.303 106 A HA 0.645 4.890 4.320 -0.382 -0.154 0.320 106 A C -2.092 175.396 177.584 -0.160 0.000 1.192 106 A CA -1.710 50.108 52.037 -0.366 0.000 0.821 106 A CB 2.998 21.562 19.000 -0.726 0.000 1.188 106 A HN 1.001 8.941 8.150 -0.169 0.109 0.492 107 R N 3.425 123.861 120.500 -0.108 0.000 2.686 107 R HA 0.483 4.813 4.340 -0.016 0.000 0.286 107 R C -1.310 174.972 176.300 -0.030 0.000 0.969 107 R CA -1.713 54.369 56.100 -0.030 0.000 0.898 107 R CB 4.431 34.743 30.300 0.019 0.000 1.183 107 R HN 0.177 8.373 8.270 -0.125 0.000 0.456 108 R N 3.322 123.811 120.500 -0.019 0.000 2.459 108 R HA 0.126 4.613 4.340 -0.014 -0.155 0.281 108 R C -0.046 176.254 176.300 -0.000 0.000 1.050 108 R CA -0.815 55.278 56.100 -0.013 0.000 1.055 108 R CB 1.193 31.483 30.300 -0.018 0.000 1.045 108 R HN 0.296 8.557 8.270 -0.014 0.000 0.495 109 I N 3.142 123.715 120.570 0.006 0.000 2.483 109 I HA -0.147 4.032 4.170 0.015 0.000 0.291 109 I C -0.340 175.780 176.117 0.005 0.000 1.112 109 I CA 1.467 62.773 61.300 0.011 0.000 1.350 109 I CB -0.695 37.315 38.000 0.016 0.000 1.419 109 I HN 0.045 8.108 8.210 0.006 0.151 0.523 110 S N 0.000 115.703 115.700 0.004 0.000 2.498 110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 110 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 110 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 110 S HN 0.000 8.315 8.310 0.008 0.000 0.517