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 2yt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDNC REVHLEKRRG EGLGVALVES GWGSLLPTAV IANLLHGGPA DATA SEQUENCE ERSGALSIGD RLTAINGTSL VGLPLAACQA AVRETKSQTS VTLSIVHCPP DATA SEQUENCE V 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.531 117.232 115.700 0.001 0.000 2.503 2 S HA 0.036 4.507 4.470 0.001 0.000 0.317 2 S C -0.177 174.424 174.600 0.002 0.000 1.162 2 S CA 0.177 58.378 58.200 0.001 0.000 1.124 2 S CB -0.065 63.135 63.200 0.000 0.000 1.207 2 S HN -0.043 8.268 8.310 0.001 0.000 0.538 3 S N 5.727 121.429 115.700 0.003 0.000 2.507 3 S HA -0.154 4.318 4.470 0.003 0.000 0.299 3 S C -0.083 174.519 174.600 0.003 0.000 1.214 3 S CA 1.067 59.270 58.200 0.003 0.000 1.137 3 S CB 0.081 63.284 63.200 0.004 0.000 1.009 3 S HN 0.018 8.329 8.310 0.003 0.000 0.512 4 G N 4.678 113.480 108.800 0.003 0.000 2.378 4 G HA2 0.252 4.214 3.960 0.004 0.000 0.291 4 G HA3 0.252 4.213 3.960 0.003 0.000 0.291 4 G C -2.013 172.889 174.900 0.005 0.000 1.421 4 G CA 0.387 45.489 45.100 0.003 0.000 1.154 4 G HN 0.267 8.559 8.290 0.004 0.000 0.590 5 S N 1.554 117.257 115.700 0.006 0.000 2.565 5 S HA 0.107 4.581 4.470 0.007 0.000 0.269 5 S C -0.872 173.733 174.600 0.009 0.000 1.153 5 S CA -0.721 57.483 58.200 0.007 0.000 0.835 5 S CB 1.789 64.993 63.200 0.006 0.000 1.122 5 S HN -0.440 7.874 8.310 0.006 0.000 0.462 6 S N 2.383 118.089 115.700 0.009 0.000 2.643 6 S HA -0.058 4.420 4.470 0.013 0.000 0.329 6 S C -0.219 174.387 174.600 0.011 0.000 1.193 6 S CA 0.896 59.103 58.200 0.011 0.000 1.293 6 S CB -0.555 62.652 63.200 0.011 0.000 1.205 6 S HN 0.408 8.723 8.310 0.009 0.000 0.550 7 G N 4.724 113.531 108.800 0.012 0.000 4.032 7 G HA2 -0.020 3.947 3.960 0.011 0.000 0.209 7 G HA3 -0.020 3.946 3.960 0.010 0.000 0.209 7 G C -0.990 173.918 174.900 0.013 0.000 1.510 7 G CA 0.728 45.835 45.100 0.011 0.000 0.955 7 G HN 0.104 8.402 8.290 0.013 0.000 0.583 8 D N 2.871 123.278 120.400 0.013 0.000 2.392 8 D HA 0.201 4.850 4.640 0.014 0.000 0.228 8 D C -0.987 175.324 176.300 0.018 0.000 1.074 8 D CA -0.074 53.934 54.000 0.014 0.000 0.838 8 D CB 0.447 41.252 40.800 0.010 0.000 1.067 8 D HN -0.039 8.338 8.370 0.012 0.000 0.511 9 N N 5.558 124.272 118.700 0.024 0.000 2.817 9 N HA 0.201 4.965 4.740 0.040 0.000 0.234 9 N C -1.248 174.289 175.510 0.046 0.000 1.066 9 N CA 0.041 53.114 53.050 0.039 0.000 0.926 9 N CB -0.017 38.494 38.487 0.041 0.000 1.176 9 N HN 0.420 8.813 8.380 0.022 0.000 0.506 10 C N -1.491 117.832 119.300 0.039 0.000 3.335 10 C HA 0.882 5.518 4.460 0.059 -0.140 0.356 10 C C -1.768 173.231 174.990 0.015 0.000 1.570 10 C CA -2.783 56.257 59.018 0.036 0.000 1.271 10 C CB 3.695 31.443 27.740 0.014 0.000 1.873 10 C HN -0.050 8.196 8.230 0.026 0.000 0.439 11 R N 0.675 121.177 120.500 0.003 0.000 2.510 11 R HA 0.248 4.552 4.340 -0.060 0.000 0.294 11 R C -1.400 174.875 176.300 -0.041 0.000 1.056 11 R CA -0.277 55.801 56.100 -0.035 0.000 0.918 11 R CB 3.351 33.629 30.300 -0.038 0.000 1.187 11 R HN 0.269 8.546 8.270 0.011 0.000 0.437 12 E N 7.258 127.429 120.200 -0.048 0.000 2.217 12 E HA 0.056 4.418 4.350 -0.150 -0.102 0.279 12 E C -0.956 175.575 176.600 -0.115 0.000 1.068 12 E CA 0.558 56.893 56.400 -0.109 0.000 0.882 12 E CB 0.482 30.149 29.700 -0.055 0.000 1.039 12 E HN 0.384 8.726 8.360 -0.031 0.000 0.418 13 V N 7.663 127.464 119.914 -0.188 0.000 2.325 13 V HA 0.242 4.373 4.120 0.019 0.000 0.280 13 V C -1.562 174.436 176.094 -0.160 0.000 1.016 13 V CA -1.185 61.061 62.300 -0.090 0.000 0.818 13 V CB 1.498 33.300 31.823 -0.035 0.000 1.019 13 V HN 0.828 8.781 8.190 -0.215 0.107 0.434 14 H N 7.420 126.488 119.070 -0.002 0.000 2.525 14 H HA 0.270 4.987 4.556 0.000 -0.161 0.339 14 H C -0.243 175.085 175.328 0.001 0.000 1.109 14 H CA -0.046 56.002 56.048 -0.000 0.000 1.352 14 H CB 0.936 30.697 29.762 -0.002 0.000 1.461 14 H HN 0.220 8.692 8.280 0.320 0.000 0.533 15 L N 0.272 121.559 121.223 0.107 0.000 2.303 15 L HA 0.338 4.716 4.340 0.063 0.000 0.256 15 L C -1.327 175.576 176.870 0.054 0.000 1.034 15 L CA -1.556 53.322 54.840 0.063 0.000 0.832 15 L CB 3.671 45.751 42.059 0.034 0.000 1.403 15 L HN 0.273 8.468 8.230 0.100 0.096 0.419 16 E N -0.089 120.133 120.200 0.037 0.000 2.279 16 E HA 0.603 5.130 4.350 0.030 -0.159 0.252 16 E C -1.536 175.076 176.600 0.021 0.000 0.894 16 E CA -0.997 55.419 56.400 0.028 0.000 0.785 16 E CB 1.685 31.398 29.700 0.023 0.000 1.237 16 E HN 0.327 8.707 8.360 0.033 0.000 0.418 17 K N 2.245 122.656 120.400 0.018 0.000 2.303 17 K HA 0.265 4.675 4.320 0.014 -0.082 0.233 17 K C -1.158 175.449 176.600 0.012 0.000 1.046 17 K CA -1.645 54.650 56.287 0.014 0.000 0.895 17 K CB 2.389 34.897 32.500 0.013 0.000 1.220 17 K HN 0.497 8.637 8.250 0.020 0.123 0.470 18 R N -0.984 119.522 120.500 0.010 0.000 2.368 18 R HA 0.051 4.396 4.340 0.008 0.000 0.302 18 R C -0.579 175.726 176.300 0.007 0.000 1.002 18 R CA -1.865 54.239 56.100 0.008 0.000 0.929 18 R CB 1.565 31.869 30.300 0.007 0.000 1.073 18 R HN 0.257 8.841 8.270 0.010 -0.308 0.464 19 R N 3.438 123.942 120.500 0.007 0.000 2.614 19 R HA -0.528 4.028 4.340 0.007 -0.211 0.335 19 R C 1.069 177.372 176.300 0.005 0.000 0.859 19 R CA 1.836 57.940 56.100 0.006 0.000 1.123 19 R CB -0.710 29.593 30.300 0.005 0.000 0.887 19 R HN 0.460 8.734 8.270 0.007 0.000 0.407 20 G N 4.933 113.736 108.800 0.005 0.000 2.171 20 G HA2 -0.489 3.500 3.960 0.004 0.000 0.238 20 G HA3 -0.489 3.473 3.960 0.004 0.000 0.238 20 G C -1.686 173.216 174.900 0.004 0.000 1.039 20 G CA -0.321 44.782 45.100 0.004 0.000 0.759 20 G HN 0.446 8.639 8.290 0.005 0.100 0.501 21 E N 0.549 120.752 120.200 0.005 0.000 2.151 21 E HA 0.203 4.556 4.350 0.005 0.000 0.275 21 E C -0.168 176.435 176.600 0.005 0.000 0.936 21 E CA -2.222 54.181 56.400 0.006 0.000 0.777 21 E CB 1.776 31.481 29.700 0.007 0.000 1.108 21 E HN -0.671 7.693 8.360 0.006 0.000 0.401 22 G N 4.803 113.605 108.800 0.004 0.000 2.192 22 G HA2 -0.174 3.787 3.960 0.001 0.000 0.258 22 G HA3 -0.174 3.787 3.960 0.001 0.000 0.258 22 G C -0.190 174.711 174.900 0.002 0.000 1.185 22 G CA 0.042 45.143 45.100 0.002 0.000 0.976 22 G HN 0.510 8.803 8.290 0.004 0.000 0.446 23 L N 5.269 126.493 121.223 0.001 0.000 2.051 23 L HA -0.358 3.984 4.340 0.003 0.000 0.214 23 L C 0.650 177.520 176.870 -0.001 0.000 1.076 23 L CA 1.142 55.983 54.840 0.000 0.000 0.758 23 L CB 0.232 42.289 42.059 -0.002 0.000 0.890 23 L HN 0.479 8.709 8.230 0.000 0.000 0.433 24 G N -4.259 104.538 108.800 -0.005 0.000 2.370 24 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.268 24 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.268 24 G C -1.286 173.603 174.900 -0.019 0.000 1.122 24 G CA 0.115 45.209 45.100 -0.010 0.000 0.963 24 G HN -0.089 8.187 8.290 -0.005 0.010 0.500 25 V N -5.774 114.128 119.914 -0.020 0.000 2.925 25 V HA 0.418 4.517 4.120 -0.034 0.000 0.311 25 V C -2.163 173.916 176.094 -0.025 0.000 1.104 25 V CA -2.516 59.770 62.300 -0.025 0.000 0.954 25 V CB 3.007 34.819 31.823 -0.018 0.000 1.022 25 V HN -0.636 7.545 8.190 -0.016 0.000 0.427 26 A N 4.608 127.411 122.820 -0.029 0.000 2.410 26 A HA 0.559 4.867 4.320 -0.019 0.000 0.289 26 A C -1.930 175.642 177.584 -0.019 0.000 1.200 26 A CA -0.797 51.225 52.037 -0.024 0.000 0.751 26 A CB 1.543 20.525 19.000 -0.031 0.000 1.161 26 A HN 0.476 8.605 8.150 -0.035 0.000 0.459 27 L N 3.290 124.505 121.223 -0.012 0.000 2.334 27 L HA 0.779 5.318 4.340 -0.009 -0.204 0.270 27 L C -0.374 176.495 176.870 -0.002 0.000 1.018 27 L CA -1.271 53.565 54.840 -0.007 0.000 0.811 27 L CB 2.190 44.246 42.059 -0.005 0.000 1.271 27 L HN 0.278 8.501 8.230 -0.011 0.000 0.443 28 V N -3.223 116.693 119.914 0.004 0.000 3.156 28 V HA 0.471 4.596 4.120 0.007 0.000 0.310 28 V C -1.491 174.613 176.094 0.017 0.000 1.234 28 V CA -2.925 59.381 62.300 0.010 0.000 1.065 28 V CB 2.900 34.730 31.823 0.011 0.000 1.088 28 V HN 0.487 8.679 8.190 0.004 0.000 0.451 29 E N -0.359 119.854 120.200 0.021 0.000 2.229 29 E HA 0.140 4.505 4.350 0.026 0.000 0.283 29 E C -0.638 175.989 176.600 0.045 0.000 1.030 29 E CA 0.030 56.446 56.400 0.027 0.000 0.836 29 E CB 0.586 30.299 29.700 0.020 0.000 1.068 29 E HN -0.002 8.369 8.360 0.018 0.000 0.401 30 S N 4.269 120.004 115.700 0.058 0.000 2.537 30 S HA 0.290 4.829 4.470 0.115 0.000 0.301 30 S C 0.336 174.995 174.600 0.099 0.000 1.092 30 S CA -1.604 56.657 58.200 0.101 0.000 1.048 30 S CB 1.549 64.817 63.200 0.115 0.000 1.053 30 S HN -0.120 8.219 8.310 0.049 0.000 0.501 31 G N 4.260 113.133 108.800 0.121 0.000 2.559 31 G HA2 0.170 4.141 3.960 0.017 0.000 0.209 31 G HA3 0.170 4.108 3.960 -0.038 0.000 0.209 31 G C -0.045 174.883 174.900 0.047 0.000 1.151 31 G CA -0.197 44.921 45.100 0.031 0.000 0.824 31 G HN 0.388 8.790 8.290 0.187 0.000 0.543 32 W N 0.738 122.036 121.300 -0.004 0.000 2.579 32 W HA -0.388 4.270 4.660 -0.004 0.000 0.335 32 W C -0.178 176.339 176.519 -0.003 0.000 1.143 32 W CA 1.212 58.555 57.345 -0.004 0.000 1.323 32 W CB 0.194 29.652 29.460 -0.004 0.000 1.161 32 W HN -0.231 8.159 8.180 0.350 0.000 0.567 33 G N 2.710 111.633 108.800 0.206 0.000 2.441 33 G HA2 -0.149 3.895 3.960 0.141 0.000 0.222 33 G HA3 -0.149 3.868 3.960 0.095 0.000 0.222 33 G C -1.731 173.212 174.900 0.071 0.000 1.254 33 G CA -0.173 45.001 45.100 0.124 0.000 0.959 33 G HN -0.333 8.074 8.290 0.194 0.000 0.474 34 S N -1.756 113.970 115.700 0.043 0.000 3.325 34 S HA 0.240 4.721 4.470 0.019 0.000 0.254 34 S C 1.052 175.658 174.600 0.010 0.000 1.084 34 S CA 0.445 58.660 58.200 0.024 0.000 0.786 34 S CB 0.885 64.102 63.200 0.028 0.000 0.849 34 S HN 0.266 8.602 8.310 0.043 0.000 0.483 35 L N 0.468 121.698 121.223 0.013 0.000 2.586 35 L HA 0.499 4.840 4.340 0.000 0.000 0.204 35 L C -1.570 175.304 176.870 0.007 0.000 1.053 35 L CA 0.699 55.543 54.840 0.006 0.000 0.856 35 L CB 0.425 42.488 42.059 0.007 0.000 1.192 35 L HN -0.143 8.099 8.230 0.020 0.000 0.484 36 L N -4.907 116.324 121.223 0.014 0.000 2.323 36 L HA 0.579 4.924 4.340 0.009 0.000 0.265 36 L C -2.186 174.699 176.870 0.025 0.000 1.012 36 L CA -2.897 51.951 54.840 0.015 0.000 0.820 36 L CB -0.838 41.229 42.059 0.013 0.000 1.334 36 L HN -0.638 7.603 8.230 0.018 0.000 0.427 37 P HA 0.223 4.674 4.420 0.051 0.000 0.274 37 P C -0.489 176.836 177.300 0.041 0.000 1.260 37 P CA -0.667 62.455 63.100 0.038 0.000 0.793 37 P CB 1.152 32.870 31.700 0.030 0.000 1.048 38 T N -5.293 109.292 114.554 0.051 0.000 2.901 38 T HA 0.191 4.559 4.350 0.031 0.000 0.293 38 T C -1.615 173.105 174.700 0.034 0.000 1.084 38 T CA -1.859 60.266 62.100 0.041 0.000 1.008 38 T CB 2.974 71.870 68.868 0.046 0.000 1.170 38 T HN -0.468 7.811 8.240 0.065 0.000 0.509 39 A N 1.981 124.814 122.820 0.021 0.000 2.279 39 A HA 0.397 4.727 4.320 0.017 0.000 0.306 39 A C -1.704 175.886 177.584 0.010 0.000 1.300 39 A CA -1.028 51.017 52.037 0.014 0.000 0.925 39 A CB 0.620 19.625 19.000 0.007 0.000 1.152 39 A HN 0.492 8.653 8.150 0.018 0.000 0.544 40 V N 5.860 125.781 119.914 0.011 0.000 2.459 40 V HA 0.329 4.583 4.120 -0.005 -0.137 0.295 40 V C -0.605 175.487 176.094 -0.004 0.000 1.029 40 V CA -2.213 60.088 62.300 0.002 0.000 0.874 40 V CB 2.088 33.914 31.823 0.006 0.000 0.985 40 V HN -0.454 7.747 8.190 0.017 0.000 0.438 41 I N 6.685 127.248 120.570 -0.012 0.000 2.576 41 I HA -0.175 4.085 4.170 -0.015 -0.098 0.288 41 I C 0.135 176.240 176.117 -0.020 0.000 1.126 41 I CA 1.161 62.450 61.300 -0.017 0.000 1.362 41 I CB -1.320 36.667 38.000 -0.021 0.000 1.419 41 I HN -0.106 8.096 8.210 -0.015 0.000 0.533 42 A N 9.966 132.775 122.820 -0.018 0.000 1.872 42 A HA -0.114 4.198 4.320 -0.014 0.000 0.214 42 A C -0.242 177.323 177.584 -0.032 0.000 1.187 42 A CA 1.827 53.853 52.037 -0.018 0.000 0.614 42 A CB 0.516 19.509 19.000 -0.012 0.000 0.826 42 A HN 0.902 8.951 8.150 -0.016 0.091 0.442 43 N N -5.789 112.885 118.700 -0.044 0.000 2.610 43 N HA 0.187 4.878 4.740 -0.081 0.000 0.264 43 N C -2.796 172.660 175.510 -0.090 0.000 1.348 43 N CA -0.051 52.955 53.050 -0.072 0.000 0.819 43 N CB 4.340 42.787 38.487 -0.067 0.000 1.521 43 N HN -0.213 8.031 8.380 -0.037 0.114 0.497 44 L N -1.529 119.603 121.223 -0.152 0.000 2.422 44 L HA 0.197 4.481 4.340 -0.094 0.000 0.264 44 L C -1.742 174.999 176.870 -0.215 0.000 0.984 44 L CA -1.088 53.660 54.840 -0.153 0.000 0.819 44 L CB 3.528 45.507 42.059 -0.134 0.000 1.330 44 L HN 0.055 8.161 8.230 -0.207 0.000 0.410 45 L N 3.976 125.132 121.223 -0.111 0.000 2.454 45 L HA 0.029 4.316 4.340 -0.087 0.000 0.284 45 L C -0.615 176.246 176.870 -0.014 0.000 1.139 45 L CA -0.595 54.203 54.840 -0.069 0.000 0.911 45 L CB -0.978 41.068 42.059 -0.022 0.000 1.262 45 L HN -0.264 7.820 8.230 -0.072 0.103 0.453 46 H N 7.409 126.480 119.070 0.001 0.000 3.643 46 H HA -0.213 4.344 4.556 0.001 0.000 0.219 46 H C 0.624 175.952 175.328 0.001 0.000 1.120 46 H CA 0.772 56.821 56.048 0.001 0.000 1.448 46 H CB -1.083 28.680 29.762 0.000 0.000 1.639 46 H HN 0.264 8.464 8.280 -0.133 0.000 0.574 47 G N 1.127 110.002 108.800 0.125 0.000 2.223 47 G HA2 -0.197 3.836 3.960 0.058 0.000 0.200 47 G HA3 -0.197 3.801 3.960 0.062 0.000 0.200 47 G C -1.536 173.391 174.900 0.044 0.000 1.061 47 G CA -0.127 45.014 45.100 0.068 0.000 0.790 47 G HN -0.139 8.332 8.290 0.126 -0.105 0.498 48 G N -0.711 108.115 108.800 0.042 0.000 2.932 48 G HA2 0.422 4.396 3.960 0.022 0.000 0.283 48 G HA3 0.422 4.394 3.960 0.020 0.000 0.283 48 G C -2.139 172.776 174.900 0.025 0.000 1.336 48 G CA -2.494 42.622 45.100 0.026 0.000 1.056 48 G HN -0.646 7.813 8.290 0.055 -0.135 0.522 49 P HA -0.089 4.343 4.420 0.020 0.000 0.221 49 P C -0.685 176.627 177.300 0.019 0.000 1.150 49 P CA 1.548 64.660 63.100 0.019 0.000 0.800 49 P CB 0.470 32.180 31.700 0.016 0.000 0.787 50 A N -1.896 120.934 122.820 0.016 0.000 1.887 50 A HA -0.211 4.116 4.320 0.013 0.000 0.212 50 A C 1.004 178.601 177.584 0.022 0.000 1.198 50 A CA 2.567 54.612 52.037 0.013 0.000 0.628 50 A CB -0.012 18.990 19.000 0.004 0.000 0.847 50 A HN -0.595 7.533 8.150 0.014 0.030 0.449 51 E N 0.063 120.282 120.200 0.031 0.000 2.047 51 E HA -0.292 4.089 4.350 0.052 0.000 0.191 51 E C 2.419 179.051 176.600 0.054 0.000 0.987 51 E CA 2.393 58.826 56.400 0.055 0.000 0.799 51 E CB -0.281 29.473 29.700 0.090 0.000 0.752 51 E HN 0.103 8.479 8.360 0.026 0.000 0.449 52 R N -2.130 118.396 120.500 0.044 0.000 2.204 52 R HA -0.348 4.012 4.340 0.034 0.000 0.253 52 R C 2.321 178.639 176.300 0.029 0.000 1.172 52 R CA 2.560 58.681 56.100 0.034 0.000 0.994 52 R CB -0.723 29.593 30.300 0.027 0.000 0.874 52 R HN -0.006 8.289 8.270 0.042 0.000 0.462 53 S N -0.319 115.399 115.700 0.031 0.000 2.359 53 S HA -0.213 4.273 4.470 0.027 0.000 0.224 53 S C 1.176 175.793 174.600 0.028 0.000 1.035 53 S CA 1.995 60.212 58.200 0.029 0.000 1.018 53 S CB 0.621 63.838 63.200 0.028 0.000 0.876 53 S HN -0.662 7.510 8.310 0.031 0.157 0.448 54 G N 1.893 110.713 108.800 0.033 0.000 2.358 54 G HA2 -0.447 3.534 3.960 0.036 0.000 0.224 54 G HA3 -0.447 3.528 3.960 0.025 0.000 0.224 54 G C 0.058 174.977 174.900 0.033 0.000 1.073 54 G CA 0.276 45.395 45.100 0.032 0.000 0.635 54 G HN 0.259 8.477 8.290 0.038 0.096 0.509 55 A N 1.381 124.220 122.820 0.033 0.000 1.854 55 A HA -0.208 4.136 4.320 0.039 0.000 0.214 55 A C -0.149 177.455 177.584 0.034 0.000 1.192 55 A CA 1.251 53.310 52.037 0.038 0.000 0.611 55 A CB 0.282 19.308 19.000 0.042 0.000 0.832 55 A HN -0.032 8.040 8.150 0.031 0.097 0.442 56 L N -0.827 120.413 121.223 0.028 0.000 2.456 56 L HA -0.044 4.307 4.340 0.018 0.000 0.277 56 L C -1.320 175.563 176.870 0.022 0.000 1.124 56 L CA 0.341 55.193 54.840 0.020 0.000 0.880 56 L CB -1.154 40.912 42.059 0.012 0.000 1.192 56 L HN -0.773 7.474 8.230 0.028 0.000 0.463 57 S N 3.028 118.737 115.700 0.016 0.000 2.599 57 S HA 0.155 4.641 4.470 0.026 0.000 0.287 57 S C -0.884 173.715 174.600 -0.002 0.000 1.105 57 S CA -2.521 55.690 58.200 0.018 0.000 0.899 57 S CB 2.075 65.293 63.200 0.030 0.000 1.100 57 S HN -0.301 8.151 8.310 0.011 -0.135 0.482 58 I N 0.835 121.399 120.570 -0.010 0.000 2.989 58 I HA -0.651 3.501 4.170 -0.029 0.000 0.311 58 I C 1.282 177.385 176.117 -0.023 0.000 1.221 58 I CA 2.354 63.640 61.300 -0.023 0.000 1.449 58 I CB -0.833 37.151 38.000 -0.028 0.000 1.325 58 I HN 0.346 8.554 8.210 -0.004 0.000 0.557 59 G N 7.548 116.330 108.800 -0.029 0.000 2.953 59 G HA2 -0.303 3.629 3.960 -0.046 0.000 0.201 59 G HA3 -0.303 3.630 3.960 -0.045 0.000 0.201 59 G C -0.755 174.122 174.900 -0.039 0.000 1.501 59 G CA -0.426 44.650 45.100 -0.040 0.000 1.094 59 G HN 0.200 8.474 8.290 -0.027 0.000 0.555 60 D N 3.529 123.910 120.400 -0.031 0.000 2.622 60 D HA -0.257 4.363 4.640 -0.033 0.000 0.227 60 D C -1.027 175.261 176.300 -0.020 0.000 1.159 60 D CA 2.112 56.097 54.000 -0.025 0.000 0.865 60 D CB 0.306 41.100 40.800 -0.011 0.000 1.207 60 D HN -0.485 7.869 8.370 -0.027 0.000 0.492 61 R N 2.422 122.912 120.500 -0.017 0.000 2.294 61 R HA 0.472 4.988 4.340 -0.008 -0.181 0.319 61 R C -1.253 175.045 176.300 -0.003 0.000 0.984 61 R CA -1.125 54.970 56.100 -0.009 0.000 0.861 61 R CB 1.527 31.824 30.300 -0.006 0.000 1.104 61 R HN 0.263 8.522 8.270 -0.018 0.000 0.451 62 L N 6.587 127.808 121.223 -0.003 0.000 2.395 62 L HA 0.250 4.692 4.340 -0.007 -0.106 0.269 62 L C -1.229 175.639 176.870 -0.002 0.000 1.133 62 L CA 0.263 55.100 54.840 -0.005 0.000 0.812 62 L CB 1.776 43.831 42.059 -0.008 0.000 1.125 62 L HN 0.557 8.785 8.230 -0.003 0.000 0.452 63 T N -0.210 114.340 114.554 -0.006 0.000 3.058 63 T HA 0.145 4.496 4.350 0.001 0.000 0.247 63 T C -0.699 173.997 174.700 -0.007 0.000 0.987 63 T CA 0.113 62.211 62.100 -0.003 0.000 1.062 63 T CB 1.568 70.435 68.868 -0.002 0.000 1.048 63 T HN 0.606 8.839 8.240 -0.011 0.000 0.468 64 A N -1.203 121.608 122.820 -0.014 0.000 2.581 64 A HA 0.546 4.982 4.320 -0.011 -0.123 0.290 64 A C -2.965 174.603 177.584 -0.025 0.000 1.119 64 A CA -0.670 51.357 52.037 -0.016 0.000 0.670 64 A CB 2.687 21.678 19.000 -0.015 0.000 1.280 64 A HN -0.827 7.311 8.150 -0.019 0.000 0.425 65 I N -1.515 119.041 120.570 -0.022 0.000 2.500 65 I HA 0.402 4.753 4.170 -0.040 -0.205 0.286 65 I C -0.162 175.942 176.117 -0.022 0.000 1.063 65 I CA -1.129 60.155 61.300 -0.027 0.000 1.062 65 I CB 2.878 40.867 38.000 -0.018 0.000 1.223 65 I HN -0.252 7.948 8.210 -0.016 0.000 0.435 66 N N 5.548 124.230 118.700 -0.030 0.000 2.714 66 N HA -0.353 4.380 4.740 -0.011 0.000 0.250 66 N C 0.041 175.548 175.510 -0.004 0.000 1.117 66 N CA 1.846 54.889 53.050 -0.012 0.000 0.719 66 N CB -0.407 38.081 38.487 0.000 0.000 1.081 66 N HN 0.855 9.205 8.380 -0.051 0.000 0.557 67 G N -4.379 104.414 108.800 -0.012 0.000 2.255 67 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.239 67 G HA3 -0.372 3.590 3.960 0.004 0.000 0.239 67 G C -1.239 173.659 174.900 -0.002 0.000 1.083 67 G CA 0.189 45.287 45.100 -0.003 0.000 0.826 67 G HN 0.295 8.533 8.290 -0.025 0.037 0.493 68 T N 1.214 115.764 114.554 -0.006 0.000 3.150 68 T HA 0.066 4.416 4.350 -0.001 0.000 0.383 68 T C -0.914 173.784 174.700 -0.004 0.000 1.313 68 T CA -1.118 60.980 62.100 -0.004 0.000 1.235 68 T CB 0.705 69.571 68.868 -0.003 0.000 1.088 68 T HN -0.413 7.895 8.240 -0.011 -0.075 0.556 69 S N 6.133 121.831 115.700 -0.002 0.000 2.973 69 S HA -0.255 4.214 4.470 -0.002 0.000 0.357 69 S C 0.462 175.062 174.600 0.000 0.000 1.159 69 S CA 1.368 59.567 58.200 -0.001 0.000 1.423 69 S CB -0.523 62.678 63.200 0.001 0.000 1.115 69 S HN 0.415 8.724 8.310 -0.001 0.000 0.563 70 L N 6.758 127.981 121.223 -0.000 0.000 2.375 70 L HA -0.033 4.308 4.340 0.001 0.000 0.215 70 L C 0.111 176.984 176.870 0.004 0.000 1.108 70 L CA 0.524 55.365 54.840 0.001 0.000 0.830 70 L CB 1.006 43.065 42.059 -0.000 0.000 0.959 70 L HN 0.516 8.745 8.230 -0.002 0.000 0.457 71 V N -1.163 118.754 119.914 0.005 0.000 2.621 71 V HA -0.521 3.606 4.120 0.010 0.000 0.300 71 V C 0.336 176.436 176.094 0.009 0.000 1.031 71 V CA 3.181 65.486 62.300 0.008 0.000 1.210 71 V CB -1.405 30.423 31.823 0.009 0.000 0.864 71 V HN -0.700 7.492 8.190 0.003 0.000 0.477 72 G N 5.556 114.363 108.800 0.011 0.000 2.376 72 G HA2 -0.350 3.617 3.960 0.011 0.000 0.208 72 G HA3 -0.350 3.615 3.960 0.008 0.000 0.208 72 G C -0.642 174.262 174.900 0.008 0.000 1.032 72 G CA -0.588 44.518 45.100 0.010 0.000 0.641 72 G HN 0.119 8.417 8.290 0.013 0.000 0.503 73 L N 2.639 123.866 121.223 0.007 0.000 2.467 73 L HA 0.134 4.477 4.340 0.005 0.000 0.270 73 L C -1.630 175.244 176.870 0.007 0.000 1.205 73 L CA -0.980 53.863 54.840 0.006 0.000 0.828 73 L CB -0.148 41.914 42.059 0.004 0.000 1.101 73 L HN 0.000 8.058 8.230 0.006 0.176 0.479 74 P HA 0.104 4.528 4.420 0.008 0.000 0.272 74 P C -0.123 177.180 177.300 0.006 0.000 1.230 74 P CA -1.048 62.056 63.100 0.006 0.000 0.788 74 P CB 0.836 32.539 31.700 0.004 0.000 0.949 75 L N 1.756 122.983 121.223 0.007 0.000 2.021 75 L HA -0.406 3.938 4.340 0.007 0.000 0.215 75 L C 1.255 178.127 176.870 0.004 0.000 1.074 75 L CA 3.207 58.051 54.840 0.006 0.000 0.760 75 L CB -0.271 41.793 42.059 0.008 0.000 0.889 75 L HN 0.320 8.555 8.230 0.009 0.000 0.433 76 A N -2.634 120.188 122.820 0.003 0.000 1.884 76 A HA -0.462 3.990 4.320 0.002 -0.132 0.219 76 A C 1.626 179.211 177.584 0.001 0.000 1.197 76 A CA 3.036 55.075 52.037 0.002 0.000 0.637 76 A CB -1.183 17.818 19.000 0.002 0.000 0.827 76 A HN 0.106 8.255 8.150 0.004 0.003 0.450 77 A N -1.498 121.323 122.820 0.002 0.000 1.873 77 A HA -0.355 3.966 4.320 0.001 0.000 0.218 77 A C 2.034 179.618 177.584 0.001 0.000 1.193 77 A CA 3.031 55.069 52.037 0.001 0.000 0.629 77 A CB -0.999 18.002 19.000 0.002 0.000 0.826 77 A HN -0.342 7.809 8.150 0.002 0.000 0.447 78 C N -2.755 116.546 119.300 0.001 0.000 2.411 78 C HA -0.457 4.002 4.460 -0.001 0.000 0.279 78 C C 2.430 177.419 174.990 -0.001 0.000 1.288 78 C CA 4.757 63.775 59.018 -0.000 0.000 1.764 78 C CB -1.292 26.449 27.740 0.000 0.000 1.974 78 C HN -0.468 7.763 8.230 0.002 0.000 0.498 79 Q N -0.305 119.495 119.800 -0.001 0.000 2.172 79 Q HA -0.281 4.057 4.340 -0.003 0.000 0.200 79 Q C 2.352 178.351 176.000 -0.001 0.000 0.964 79 Q CA 2.948 58.750 55.803 -0.002 0.000 0.855 79 Q CB -0.149 28.588 28.738 -0.001 0.000 0.918 79 Q HN 0.261 8.410 8.270 0.000 0.121 0.444 80 A N -1.218 121.601 122.820 -0.001 0.000 1.975 80 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 80 A C 1.540 179.124 177.584 -0.001 0.000 1.170 80 A CA 2.317 54.354 52.037 -0.000 0.000 0.656 80 A CB -0.560 18.441 19.000 0.000 0.000 0.821 80 A HN 0.032 8.054 8.150 -0.000 0.128 0.449 81 A N -0.844 121.975 122.820 -0.001 0.000 1.898 81 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 81 A C 1.265 178.847 177.584 -0.002 0.000 1.183 81 A CA 2.162 54.198 52.037 -0.001 0.000 0.622 81 A CB -0.088 18.911 19.000 -0.002 0.000 0.824 81 A HN 0.119 8.269 8.150 -0.001 0.000 0.444 82 V N -1.368 118.544 119.914 -0.003 0.000 2.594 82 V HA -0.390 3.727 4.120 -0.005 0.000 0.253 82 V C 1.295 177.388 176.094 -0.003 0.000 1.069 82 V CA 2.528 64.826 62.300 -0.004 0.000 1.082 82 V CB -0.418 31.401 31.823 -0.006 0.000 0.680 82 V HN 0.075 8.153 8.190 -0.003 0.110 0.469 83 R N -1.161 119.337 120.500 -0.002 0.000 2.073 83 R HA -0.356 3.983 4.340 -0.002 0.000 0.229 83 R C 2.639 178.939 176.300 -0.000 0.000 1.120 83 R CA 4.050 60.149 56.100 -0.001 0.000 0.967 83 R CB -0.345 29.954 30.300 -0.001 0.000 0.862 83 R HN -0.698 7.536 8.270 -0.002 0.034 0.436 84 E N -1.556 118.644 120.200 0.000 0.000 2.086 84 E HA -0.363 3.988 4.350 0.002 0.000 0.205 84 E C 1.956 178.557 176.600 0.002 0.000 1.027 84 E CA 3.348 59.748 56.400 0.001 0.000 0.830 84 E CB -0.451 29.250 29.700 0.001 0.000 0.751 84 E HN -0.179 8.181 8.360 -0.000 0.000 0.456 85 T N -2.681 111.874 114.554 0.002 0.000 2.714 85 T HA -0.464 3.889 4.350 0.004 0.000 0.268 85 T C 1.306 176.008 174.700 0.004 0.000 1.036 85 T CA 3.359 65.461 62.100 0.003 0.000 1.148 85 T CB -0.283 68.586 68.868 0.001 0.000 0.856 85 T HN -0.589 7.652 8.240 0.000 -0.001 0.462 86 K N 1.282 121.684 120.400 0.003 0.000 2.066 86 K HA -0.507 4.000 4.320 0.003 -0.184 0.221 86 K C 2.330 178.933 176.600 0.004 0.000 1.056 86 K CA 3.380 59.669 56.287 0.003 0.000 0.950 86 K CB -0.105 32.396 32.500 0.002 0.000 0.726 86 K HN -0.133 7.990 8.250 0.001 0.128 0.456 87 S N -2.292 113.410 115.700 0.004 0.000 2.368 87 S HA -0.291 4.245 4.470 0.004 -0.064 0.225 87 S C 0.726 175.329 174.600 0.006 0.000 1.030 87 S CA 3.454 61.657 58.200 0.005 0.000 0.999 87 S CB 0.041 63.243 63.200 0.004 0.000 0.844 87 S HN -0.403 7.915 8.310 0.003 -0.006 0.459 88 Q N -1.372 118.432 119.800 0.007 0.000 2.421 88 Q HA -0.049 4.296 4.340 0.009 0.000 0.255 88 Q C 0.199 176.205 176.000 0.010 0.000 1.013 88 Q CA 1.091 56.899 55.803 0.009 0.000 0.895 88 Q CB 0.650 29.394 28.738 0.010 0.000 1.271 88 Q HN -0.831 7.355 8.270 0.006 0.088 0.460 89 T N -6.076 108.486 114.554 0.012 0.000 3.086 89 T HA -0.039 4.395 4.350 0.012 -0.077 0.250 89 T C -0.292 174.419 174.700 0.019 0.000 1.074 89 T CA 0.409 62.517 62.100 0.013 0.000 0.988 89 T CB 0.402 69.276 68.868 0.012 0.000 0.988 89 T HN 0.227 8.475 8.240 0.012 0.000 0.530 90 S N 1.039 116.752 115.700 0.022 0.000 2.599 90 S HA 0.606 5.270 4.470 0.036 -0.172 0.287 90 S C -1.202 173.415 174.600 0.029 0.000 1.105 90 S CA -0.794 57.426 58.200 0.034 0.000 0.899 90 S CB 4.144 67.370 63.200 0.045 0.000 1.100 90 S HN -0.630 7.621 8.310 0.019 0.071 0.482 91 V N 3.490 123.423 119.914 0.033 0.000 2.653 91 V HA 0.130 4.368 4.120 0.004 -0.115 0.298 91 V C -1.741 174.344 176.094 -0.015 0.000 1.097 91 V CA -0.521 61.785 62.300 0.009 0.000 0.908 91 V CB 3.368 35.193 31.823 0.003 0.000 1.024 91 V HN 0.075 8.295 8.190 0.050 0.000 0.435 92 T N 9.171 123.691 114.554 -0.057 0.000 2.853 92 T HA 0.179 4.551 4.350 -0.263 -0.180 0.317 92 T C -0.472 174.134 174.700 -0.156 0.000 1.059 92 T CA 0.250 62.236 62.100 -0.191 0.000 0.954 92 T CB 0.015 68.734 68.868 -0.248 0.000 0.994 92 T HN 0.321 8.709 8.240 -0.035 -0.169 0.479 93 L N 8.391 129.531 121.223 -0.138 0.000 2.292 93 L HA 0.364 4.662 4.340 -0.070 0.000 0.284 93 L C -0.831 175.982 176.870 -0.096 0.000 1.065 93 L CA -0.857 53.930 54.840 -0.088 0.000 0.806 93 L CB 1.169 43.197 42.059 -0.051 0.000 1.175 93 L HN 0.896 8.957 8.230 -0.143 0.084 0.431 94 S N 3.922 119.582 115.700 -0.067 0.000 2.669 94 S HA 0.819 5.532 4.470 -0.058 -0.278 0.315 94 S C -0.855 173.732 174.600 -0.020 0.000 1.106 94 S CA -0.857 57.312 58.200 -0.050 0.000 1.107 94 S CB 0.886 64.056 63.200 -0.050 0.000 0.990 94 S HN -0.286 7.992 8.310 -0.054 0.000 0.471 95 I N 0.335 120.902 120.570 -0.004 0.000 3.449 95 I HA 1.054 5.404 4.170 0.004 -0.178 0.294 95 I C -1.569 174.567 176.117 0.031 0.000 1.163 95 I CA -3.338 57.968 61.300 0.011 0.000 1.010 95 I CB 3.389 41.398 38.000 0.015 0.000 1.307 95 I HN -0.317 7.891 8.210 -0.005 0.000 0.518 96 V N -5.055 114.877 119.914 0.030 0.000 2.498 96 V HA 0.258 4.585 4.120 0.052 -0.176 0.279 96 V C -0.765 175.372 176.094 0.072 0.000 1.048 96 V CA -1.461 60.864 62.300 0.042 0.000 0.967 96 V CB 0.781 32.611 31.823 0.013 0.000 0.988 96 V HN -0.401 7.798 8.190 0.016 0.000 0.473 97 H N 9.015 128.078 119.070 -0.012 0.000 2.486 97 H HA 0.204 4.752 4.556 -0.013 0.000 0.239 97 H C -0.357 174.964 175.328 -0.010 0.000 1.480 97 H CA -1.067 54.975 56.048 -0.011 0.000 1.324 97 H CB -0.899 28.859 29.762 -0.007 0.000 1.486 97 H HN -0.127 8.242 8.280 0.149 0.000 0.544 98 C N 4.052 123.274 119.300 -0.131 0.000 2.536 98 C HA 0.258 4.696 4.460 -0.037 0.000 0.396 98 C C -1.011 173.884 174.990 -0.159 0.000 1.279 98 C CA -3.650 55.308 59.018 -0.099 0.000 2.148 98 C CB -0.379 27.315 27.740 -0.077 0.000 2.584 98 C HN -0.215 7.931 8.230 -0.140 0.000 0.579 99 P HA 0.146 4.517 4.420 -0.082 0.000 0.271 99 P C -1.756 175.501 177.300 -0.072 0.000 1.218 99 P CA -1.198 61.862 63.100 -0.067 0.000 0.780 99 P CB -0.200 31.489 31.700 -0.019 0.000 0.901 100 P HA 0.025 4.405 4.420 -0.067 0.000 0.266 100 P C -0.387 176.890 177.300 -0.037 0.000 1.419 100 P CA -0.354 62.712 63.100 -0.055 0.000 1.112 100 P CB -0.878 30.794 31.700 -0.046 0.000 1.438 101 V N 0.000 119.891 119.914 -0.038 0.000 2.409 101 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 101 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 101 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 101 V HN 0.000 8.162 8.190 -0.047 0.000 0.556