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 1iv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVGALDVGE ARIGLAVGEE GVPLASGRGY LVRKTLEEDV EALLDFVRRE DATA SEQUENCE GLGKLVVGLP LRTDLKESAQ AGKVLPLVEA LRARGVEVEL WDERFTTK 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 M HA 0.000 4.463 4.480 -0.028 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 R N 0.553 121.031 120.500 -0.037 0.000 2.346 2 R HA 0.314 4.690 4.340 -0.031 -0.055 0.311 2 R C -2.395 173.874 176.300 -0.051 0.000 0.983 2 R CA -1.491 54.584 56.100 -0.042 0.000 0.880 2 R CB 0.983 31.252 30.300 -0.051 0.000 1.100 2 R HN -0.390 7.856 8.270 -0.039 0.000 0.453 3 V N 3.480 123.368 119.914 -0.043 0.000 2.808 3 V HA 0.248 4.450 4.120 -0.054 -0.115 0.308 3 V C -1.688 174.392 176.094 -0.023 0.000 1.099 3 V CA -2.031 60.243 62.300 -0.042 0.000 0.920 3 V CB 3.469 35.267 31.823 -0.042 0.000 1.014 3 V HN 0.400 8.584 8.190 -0.031 -0.012 0.425 4 G N 5.683 114.470 108.800 -0.022 0.000 2.370 4 G HA2 0.324 4.488 3.960 0.078 0.000 0.272 4 G HA3 0.324 4.300 3.960 0.027 0.000 0.272 4 G C -2.771 172.157 174.900 0.045 0.000 1.208 4 G CA -0.819 44.301 45.100 0.033 0.000 0.856 4 G HN 0.571 8.837 8.290 -0.041 0.000 0.500 5 A N 6.049 128.910 122.820 0.070 0.000 2.331 5 A HA 1.204 5.783 4.320 0.037 -0.237 0.320 5 A C -1.584 176.044 177.584 0.072 0.000 1.138 5 A CA -2.145 49.922 52.037 0.050 0.000 0.790 5 A CB 3.245 22.259 19.000 0.024 0.000 1.206 5 A HN 0.824 8.946 8.150 0.104 0.090 0.470 6 L N 3.719 124.984 121.223 0.070 0.000 2.365 6 L HA 0.943 5.503 4.340 0.076 -0.174 0.273 6 L C -1.178 175.736 176.870 0.074 0.000 1.000 6 L CA -1.355 53.530 54.840 0.074 0.000 0.819 6 L CB 2.740 44.843 42.059 0.074 0.000 1.284 6 L HN -0.264 8.006 8.230 0.066 0.000 0.418 7 D N -1.611 118.830 120.400 0.068 0.000 2.753 7 D HA 0.318 5.001 4.640 0.072 0.000 0.224 7 D C -2.535 173.797 176.300 0.053 0.000 1.213 7 D CA -1.072 52.967 54.000 0.065 0.000 0.833 7 D CB 3.484 44.323 40.800 0.064 0.000 1.607 7 D HN -0.146 8.263 8.370 0.066 0.000 0.463 8 V N 1.745 121.687 119.914 0.047 0.000 2.711 8 V HA 0.524 4.874 4.120 0.029 -0.213 0.304 8 V C -0.940 175.170 176.094 0.026 0.000 1.097 8 V CA -1.951 60.369 62.300 0.033 0.000 0.906 8 V CB 2.929 34.771 31.823 0.032 0.000 1.015 8 V HN 0.379 8.600 8.190 0.052 0.000 0.427 9 G N 6.738 115.547 108.800 0.015 0.000 2.471 9 G HA2 0.143 4.113 3.960 0.016 0.000 0.211 9 G HA3 0.143 4.106 3.960 0.004 0.000 0.211 9 G C -0.669 174.235 174.900 0.007 0.000 1.194 9 G CA 0.995 46.102 45.100 0.010 0.000 0.816 9 G HN 0.063 8.359 8.290 0.010 0.000 0.545 10 E N -2.723 117.478 120.200 0.001 0.000 3.053 10 E HA -0.025 4.327 4.350 0.004 0.000 0.107 10 E C -1.685 174.912 176.600 -0.005 0.000 0.870 10 E CA 0.289 56.689 56.400 -0.000 0.000 1.570 10 E CB -0.667 29.032 29.700 -0.002 0.000 0.948 10 E HN -0.122 8.237 8.360 -0.003 0.000 0.337 11 A N -1.050 121.766 122.820 -0.007 0.000 3.421 11 A HA -0.057 4.259 4.320 -0.006 0.000 0.192 11 A C -1.819 175.755 177.584 -0.015 0.000 1.395 11 A CA 0.531 52.561 52.037 -0.012 0.000 1.256 11 A CB 0.524 19.512 19.000 -0.021 0.000 0.943 11 A HN -0.346 7.802 8.150 -0.003 0.000 0.399 12 R N -0.050 120.434 120.500 -0.026 0.000 2.532 12 R HA 0.268 4.592 4.340 -0.027 0.000 0.295 12 R C -1.994 174.305 176.300 -0.001 0.000 0.968 12 R CA -1.010 55.069 56.100 -0.035 0.000 0.916 12 R CB 1.975 32.217 30.300 -0.097 0.000 1.124 12 R HN -0.109 8.144 8.270 -0.028 0.000 0.463 13 I N 5.237 125.825 120.570 0.030 0.000 2.354 13 I HA 0.613 5.013 4.170 0.042 -0.204 0.292 13 I C -0.532 175.634 176.117 0.082 0.000 0.989 13 I CA -1.523 59.808 61.300 0.052 0.000 1.188 13 I CB 1.980 40.014 38.000 0.056 0.000 1.342 13 I HN -0.018 8.215 8.210 0.039 0.000 0.457 14 G N 5.736 114.579 108.800 0.072 0.000 2.395 14 G HA2 0.446 4.481 3.960 0.124 0.000 0.283 14 G HA3 0.446 4.746 3.960 0.070 -0.298 0.283 14 G C -2.149 172.796 174.900 0.076 0.000 1.178 14 G CA -1.210 43.942 45.100 0.086 0.000 0.837 14 G HN 0.774 9.064 8.290 0.058 0.035 0.518 15 L N 3.209 124.471 121.223 0.066 0.000 2.333 15 L HA 0.743 5.294 4.340 0.065 -0.173 0.280 15 L C -1.147 175.749 176.870 0.043 0.000 1.004 15 L CA -1.162 53.700 54.840 0.036 0.000 0.820 15 L CB 2.659 44.679 42.059 -0.065 0.000 1.247 15 L HN -0.501 7.780 8.230 0.085 0.000 0.416 16 A N 4.804 127.672 122.820 0.080 0.000 2.475 16 A HA 0.773 5.129 4.320 0.060 -0.000 0.301 16 A C -2.416 175.235 177.584 0.112 0.000 1.059 16 A CA -0.913 51.169 52.037 0.074 0.000 0.710 16 A CB 3.685 22.710 19.000 0.042 0.000 1.288 16 A HN 0.411 8.623 8.150 0.102 0.000 0.408 17 V N 1.352 121.325 119.914 0.098 0.000 2.610 17 V HA 0.934 5.385 4.120 0.065 -0.293 0.298 17 V C -0.395 175.722 176.094 0.039 0.000 1.067 17 V CA -1.607 60.747 62.300 0.089 0.000 0.894 17 V CB 2.788 34.712 31.823 0.169 0.000 1.015 17 V HN -0.302 7.933 8.190 0.075 0.000 0.432 18 G N 5.168 113.972 108.800 0.007 0.000 2.435 18 G HA2 0.195 4.152 3.960 -0.004 0.000 0.228 18 G HA3 0.195 4.151 3.960 -0.005 0.000 0.228 18 G C -2.763 172.123 174.900 -0.024 0.000 1.198 18 G CA 0.392 45.488 45.100 -0.007 0.000 0.948 18 G HN -0.382 7.960 8.290 -0.000 -0.052 0.487 19 E N 0.499 120.682 120.200 -0.028 0.000 2.366 19 E HA 0.079 4.602 4.350 -0.037 -0.195 0.266 19 E C 0.316 176.882 176.600 -0.057 0.000 1.051 19 E CA -0.428 55.949 56.400 -0.038 0.000 0.884 19 E CB 0.535 30.215 29.700 -0.033 0.000 1.006 19 E HN 0.043 8.389 8.360 -0.023 0.000 0.417 20 E N 3.221 123.382 120.200 -0.066 0.000 2.048 20 E HA -0.316 3.969 4.350 -0.110 0.000 0.202 20 E C 0.660 177.182 176.600 -0.130 0.000 1.021 20 E CA 1.923 58.263 56.400 -0.101 0.000 0.825 20 E CB -0.007 29.638 29.700 -0.092 0.000 0.756 20 E HN 0.374 8.701 8.360 -0.055 0.000 0.454 21 G N -2.121 106.620 108.800 -0.099 0.000 2.353 21 G HA2 -0.021 3.857 3.960 -0.137 0.000 0.284 21 G HA3 -0.021 3.895 3.960 -0.074 0.000 0.284 21 G C -1.781 173.077 174.900 -0.071 0.000 1.172 21 G CA -0.265 44.776 45.100 -0.097 0.000 0.854 21 G HN -0.013 8.231 8.290 -0.076 0.000 0.485 22 V N 2.517 122.388 119.914 -0.073 0.000 2.752 22 V HA 0.134 4.233 4.120 -0.035 0.000 0.302 22 V C -1.063 175.012 176.094 -0.032 0.000 1.133 22 V CA -2.957 59.315 62.300 -0.046 0.000 0.919 22 V CB 3.837 35.633 31.823 -0.046 0.000 1.026 22 V HN -0.105 8.028 8.190 -0.094 0.000 0.429 23 P HA 0.082 4.502 4.420 0.000 0.000 0.216 23 P C -0.083 177.217 177.300 -0.001 0.000 1.156 23 P CA 1.142 64.239 63.100 -0.004 0.000 0.855 23 P CB 0.483 32.183 31.700 -0.000 0.000 0.786 24 L N -0.398 120.823 121.223 -0.002 0.000 1.937 24 L HA -0.203 4.139 4.340 0.003 0.000 0.213 24 L C 0.172 177.043 176.870 0.002 0.000 1.077 24 L CA 1.926 56.766 54.840 0.001 0.000 0.758 24 L CB -0.609 41.451 42.059 0.001 0.000 0.888 24 L HN -0.298 7.929 8.230 -0.005 0.000 0.433 25 A N -5.179 117.640 122.820 -0.002 0.000 2.557 25 A HA 0.006 4.324 4.320 -0.004 0.000 0.183 25 A C -2.019 175.564 177.584 -0.001 0.000 1.851 25 A CA -0.236 51.802 52.037 0.000 0.000 1.521 25 A CB 0.768 19.774 19.000 0.009 0.000 1.343 25 A HN -0.440 7.707 8.150 -0.004 0.000 0.335 26 S N -1.590 114.112 115.700 0.003 0.000 3.278 26 S HA -0.232 4.243 4.470 0.008 0.000 0.857 26 S C -0.890 173.719 174.600 0.016 0.000 1.108 26 S CA 0.317 58.521 58.200 0.007 0.000 1.109 26 S CB -0.279 62.920 63.200 -0.001 0.000 0.774 26 S HN -0.238 8.075 8.310 0.004 0.000 0.261 27 G N 1.938 110.751 108.800 0.022 0.000 2.976 27 G HA2 0.439 4.494 3.960 0.033 0.000 0.276 27 G HA3 0.439 4.415 3.960 0.026 0.000 0.276 27 G C -1.896 173.018 174.900 0.023 0.000 1.207 27 G CA 0.210 45.326 45.100 0.027 0.000 0.803 27 G HN -0.211 8.090 8.290 0.019 0.000 0.572 28 R N -1.770 118.725 120.500 -0.007 0.000 1.913 28 R HA 0.036 4.358 4.340 -0.029 0.000 0.032 28 R C -1.274 174.933 176.300 -0.154 0.000 0.820 28 R CA 0.779 56.848 56.100 -0.051 0.000 3.383 28 R CB 1.572 31.866 30.300 -0.009 0.000 0.903 28 R HN -0.155 8.111 8.270 -0.007 0.000 0.563 29 G N -2.501 106.194 108.800 -0.176 0.000 2.619 29 G HA2 0.161 3.896 3.960 -0.375 0.000 0.146 29 G HA3 0.161 3.850 3.960 -0.452 0.000 0.146 29 G C -3.205 171.582 174.900 -0.188 0.000 1.192 29 G CA 0.690 45.590 45.100 -0.333 0.000 1.063 29 G HN -0.657 7.572 8.290 -0.102 0.000 0.538 30 Y N -3.745 116.492 120.300 -0.105 0.000 2.721 30 Y HA 0.417 5.032 4.550 -0.058 -0.100 0.357 30 Y C -2.344 173.517 175.900 -0.066 0.000 1.183 30 Y CA -0.719 57.340 58.100 -0.068 0.000 1.231 30 Y CB 1.905 40.339 38.460 -0.043 0.000 1.390 30 Y HN -0.173 7.774 8.280 -0.556 0.000 0.488 31 L N -1.334 120.016 121.223 0.212 0.000 2.431 31 L HA 0.563 5.000 4.340 0.162 0.000 0.266 31 L C -1.185 175.750 176.870 0.107 0.000 0.978 31 L CA -0.897 54.023 54.840 0.134 0.000 0.822 31 L CB 3.167 45.255 42.059 0.048 0.000 1.310 31 L HN 0.325 8.665 8.230 0.183 0.000 0.409 32 V N 1.588 121.554 119.914 0.088 0.000 2.811 32 V HA -0.130 4.008 4.120 0.030 0.000 0.302 32 V C 0.892 177.006 176.094 0.034 0.000 1.063 32 V CA -0.477 61.850 62.300 0.044 0.000 1.088 32 V CB 0.815 32.658 31.823 0.033 0.000 0.982 32 V HN 0.277 8.527 8.190 0.101 0.000 0.485 33 R N 5.486 126.000 120.500 0.023 0.000 2.638 33 R HA -0.259 4.097 4.340 0.026 0.000 0.268 33 R C -0.615 175.697 176.300 0.020 0.000 1.006 33 R CA 1.531 57.644 56.100 0.021 0.000 1.088 33 R CB -0.179 30.130 30.300 0.015 0.000 0.950 33 R HN -0.212 8.068 8.270 0.016 0.000 0.419 34 K N 2.104 122.517 120.400 0.021 0.000 1.763 34 K HA 0.281 4.611 4.320 0.016 0.000 0.265 34 K C -0.999 175.612 176.600 0.017 0.000 0.886 34 K CA -1.519 54.779 56.287 0.019 0.000 0.737 34 K CB 2.015 34.528 32.500 0.021 0.000 2.312 34 K HN -0.051 8.317 8.250 0.023 -0.104 0.831 35 T N 0.263 114.827 114.554 0.016 0.000 2.914 35 T HA 0.025 4.383 4.350 0.014 0.000 0.313 35 T C 1.612 176.322 174.700 0.017 0.000 1.137 35 T CA -0.495 61.614 62.100 0.015 0.000 0.946 35 T CB 0.124 69.000 68.868 0.013 0.000 1.558 35 T HN -0.352 7.898 8.240 0.017 0.000 0.565 36 L N 0.882 122.114 121.223 0.016 0.000 2.022 36 L HA -0.147 4.204 4.340 0.018 0.000 0.204 36 L C 1.945 178.825 176.870 0.018 0.000 1.076 36 L CA 3.605 58.455 54.840 0.017 0.000 0.749 36 L CB -0.797 41.270 42.059 0.014 0.000 0.903 36 L HN 0.087 8.325 8.230 0.014 0.000 0.439 37 E N -2.546 117.663 120.200 0.016 0.000 2.110 37 E HA -0.499 3.861 4.350 0.017 0.000 0.193 37 E C 1.981 178.592 176.600 0.018 0.000 0.988 37 E CA 3.010 59.420 56.400 0.016 0.000 0.804 37 E CB -1.218 28.490 29.700 0.014 0.000 0.745 37 E HN 0.442 8.810 8.360 0.014 0.000 0.458 38 E N -0.020 120.191 120.200 0.018 0.000 2.038 38 E HA -0.312 4.049 4.350 0.019 0.000 0.195 38 E C 1.988 178.603 176.600 0.024 0.000 1.000 38 E CA 2.853 59.265 56.400 0.020 0.000 0.803 38 E CB -0.665 29.046 29.700 0.018 0.000 0.750 38 E HN 0.264 8.620 8.360 0.017 0.013 0.448 39 D N -0.981 119.434 120.400 0.026 0.000 2.133 39 D HA -0.304 4.356 4.640 0.033 0.000 0.195 39 D C 2.340 178.662 176.300 0.037 0.000 0.997 39 D CA 3.674 57.693 54.000 0.032 0.000 0.840 39 D CB -0.197 40.623 40.800 0.032 0.000 0.947 39 D HN -0.789 7.595 8.370 0.024 0.000 0.452 40 V N -0.636 119.297 119.914 0.032 0.000 2.287 40 V HA -0.584 3.558 4.120 0.036 0.000 0.248 40 V C 1.809 177.924 176.094 0.035 0.000 1.053 40 V CA 4.681 67.001 62.300 0.032 0.000 1.027 40 V CB -0.484 31.354 31.823 0.025 0.000 0.646 40 V HN -0.821 7.300 8.190 0.027 0.085 0.447 41 E N 0.013 120.232 120.200 0.030 0.000 2.058 41 E HA -0.406 3.961 4.350 0.028 0.000 0.194 41 E C 1.920 178.543 176.600 0.040 0.000 0.997 41 E CA 3.037 59.455 56.400 0.030 0.000 0.801 41 E CB -0.626 29.088 29.700 0.024 0.000 0.746 41 E HN -0.182 8.115 8.360 0.027 0.079 0.450 42 A N -1.064 121.780 122.820 0.041 0.000 1.898 42 A HA -0.194 4.151 4.320 0.042 0.000 0.216 42 A C 2.479 180.113 177.584 0.083 0.000 1.181 42 A CA 3.003 55.069 52.037 0.048 0.000 0.620 42 A CB -0.638 18.383 19.000 0.035 0.000 0.819 42 A HN -0.182 7.989 8.150 0.036 0.000 0.442 43 L N -1.559 119.714 121.223 0.084 0.000 1.994 43 L HA -0.450 3.988 4.340 0.164 0.000 0.208 43 L C 2.134 179.068 176.870 0.107 0.000 1.071 43 L CA 3.127 58.035 54.840 0.114 0.000 0.745 43 L CB -0.212 41.896 42.059 0.081 0.000 0.892 43 L HN 0.224 8.384 8.230 0.064 0.109 0.431 44 L N -1.459 119.803 121.223 0.066 0.000 2.012 44 L HA -0.561 3.794 4.340 0.026 0.000 0.210 44 L C 2.371 179.274 176.870 0.055 0.000 1.073 44 L CA 3.385 58.251 54.840 0.043 0.000 0.748 44 L CB -0.758 41.318 42.059 0.029 0.000 0.891 44 L HN 0.739 8.884 8.230 0.056 0.119 0.431 45 D N -1.386 119.059 120.400 0.074 0.000 2.149 45 D HA -0.364 4.311 4.640 0.058 0.000 0.194 45 D C 1.985 178.374 176.300 0.148 0.000 1.001 45 D CA 3.657 57.709 54.000 0.086 0.000 0.849 45 D CB 0.059 40.906 40.800 0.078 0.000 0.939 45 D HN -0.253 8.158 8.370 0.068 0.000 0.449 46 F N -0.825 119.119 119.950 -0.009 0.000 2.123 46 F HA -0.168 4.350 4.527 -0.015 0.000 0.289 46 F C 1.206 177.000 175.800 -0.009 0.000 1.099 46 F CA 2.297 60.290 58.000 -0.012 0.000 1.234 46 F CB 0.576 39.568 39.000 -0.014 0.000 1.034 46 F HN -1.002 7.356 8.300 0.256 0.096 0.479 47 V N 0.154 119.988 119.914 -0.133 0.000 2.287 47 V HA -0.559 3.298 4.120 -0.439 0.000 0.248 47 V C 2.096 178.087 176.094 -0.170 0.000 1.053 47 V CA 4.579 66.737 62.300 -0.237 0.000 1.027 47 V CB -0.943 30.828 31.823 -0.087 0.000 0.646 47 V HN 0.852 8.983 8.190 0.080 0.106 0.447 48 R N -1.002 119.452 120.500 -0.077 0.000 2.062 48 R HA -0.259 4.047 4.340 -0.057 0.000 0.231 48 R C 2.442 178.706 176.300 -0.059 0.000 1.136 48 R CA 2.619 58.687 56.100 -0.053 0.000 0.948 48 R CB -0.404 29.885 30.300 -0.017 0.000 0.845 48 R HN 0.472 8.594 8.270 -0.036 0.127 0.430 49 R N -2.569 117.906 120.500 -0.040 0.000 2.073 49 R HA -0.175 4.152 4.340 -0.021 0.000 0.229 49 R C 2.540 178.802 176.300 -0.063 0.000 1.120 49 R CA 1.707 57.791 56.100 -0.025 0.000 0.967 49 R CB -0.286 30.028 30.300 0.023 0.000 0.862 49 R HN -0.642 7.618 8.270 -0.017 0.000 0.436 50 E N -2.359 117.753 120.200 -0.146 0.000 2.401 50 E HA -0.186 4.101 4.350 -0.105 0.000 0.199 50 E C 0.119 176.600 176.600 -0.197 0.000 1.023 50 E CA 0.555 56.817 56.400 -0.230 0.000 0.859 50 E CB -0.101 29.198 29.700 -0.670 0.000 0.780 50 E HN 0.049 8.190 8.360 -0.172 0.116 0.523 51 G N -1.697 107.004 108.800 -0.165 0.000 2.295 51 G HA2 -0.339 3.562 3.960 -0.099 0.000 0.287 51 G HA3 -0.339 3.567 3.960 -0.091 0.000 0.287 51 G C 0.462 175.280 174.900 -0.138 0.000 1.055 51 G CA 0.876 45.904 45.100 -0.120 0.000 0.922 51 G HN -0.716 7.306 8.290 -0.159 0.173 0.503 52 L N -0.036 121.070 121.223 -0.195 0.000 2.027 52 L HA -0.194 4.049 4.340 -0.161 0.000 0.206 52 L C 1.427 178.232 176.870 -0.108 0.000 1.074 52 L CA 1.372 56.107 54.840 -0.176 0.000 0.745 52 L CB 0.144 42.059 42.059 -0.240 0.000 0.898 52 L HN -0.610 7.473 8.230 -0.244 0.000 0.433 53 G N -2.155 106.589 108.800 -0.094 0.000 2.283 53 G HA2 -0.364 3.564 3.960 -0.053 0.000 0.280 53 G HA3 -0.364 3.563 3.960 -0.054 0.000 0.280 53 G C -1.652 173.219 174.900 -0.048 0.000 1.029 53 G CA 0.758 45.822 45.100 -0.061 0.000 0.840 53 G HN 0.046 8.270 8.290 -0.110 0.000 0.505 54 K N -2.638 117.730 120.400 -0.053 0.000 2.663 54 K HA 0.422 4.993 4.320 -0.024 -0.265 0.267 54 K C -2.488 174.092 176.600 -0.032 0.000 1.004 54 K CA -0.054 56.212 56.287 -0.035 0.000 0.947 54 K CB 2.530 35.009 32.500 -0.034 0.000 1.372 54 K HN -0.723 7.462 8.250 -0.069 0.023 0.411 55 L N 4.494 125.710 121.223 -0.012 0.000 2.436 55 L HA 0.654 5.137 4.340 -0.002 -0.145 0.268 55 L C -2.052 174.829 176.870 0.018 0.000 0.974 55 L CA -1.314 53.528 54.840 0.003 0.000 0.826 55 L CB 2.866 44.933 42.059 0.013 0.000 1.291 55 L HN 0.732 8.959 8.230 -0.006 0.000 0.406 56 V N 3.661 123.587 119.914 0.020 0.000 2.555 56 V HA 0.569 4.870 4.120 0.052 -0.150 0.302 56 V C -2.208 173.923 176.094 0.062 0.000 1.038 56 V CA -2.323 59.998 62.300 0.034 0.000 0.887 56 V CB 3.344 35.159 31.823 -0.013 0.000 0.991 56 V HN 1.116 9.203 8.190 0.016 0.113 0.434 57 V N 7.107 127.085 119.914 0.106 0.000 2.777 57 V HA 0.294 4.483 4.120 0.115 0.000 0.306 57 V C -1.109 175.097 176.094 0.187 0.000 1.112 57 V CA -1.148 61.227 62.300 0.124 0.000 0.917 57 V CB 3.675 35.552 31.823 0.091 0.000 1.018 57 V HN -0.181 8.083 8.190 0.123 0.000 0.426 58 G N 5.776 114.711 108.800 0.225 0.000 2.356 58 G HA2 0.681 5.069 3.960 0.259 0.000 0.298 58 G HA3 0.681 4.842 3.960 0.335 0.000 0.298 58 G C -2.094 172.878 174.900 0.121 0.000 1.145 58 G CA -0.568 44.678 45.100 0.244 0.000 0.850 58 G HN 0.194 8.601 8.290 0.195 0.000 0.487 59 L N 2.251 123.512 121.223 0.063 0.000 2.549 59 L HA 0.457 4.820 4.340 0.038 0.000 0.259 59 L C -2.212 174.657 176.870 -0.002 0.000 0.934 59 L CA -1.982 52.878 54.840 0.033 0.000 0.865 59 L CB 3.070 45.152 42.059 0.038 0.000 1.352 59 L HN -0.719 7.538 8.230 0.045 0.000 0.410 60 P HA -0.124 4.271 4.420 -0.041 0.000 0.215 60 P C -0.700 176.588 177.300 -0.021 0.000 1.157 60 P CA 0.665 63.751 63.100 -0.022 0.000 0.868 60 P CB 0.269 31.962 31.700 -0.012 0.000 0.788 61 L N -5.021 116.197 121.223 -0.008 0.000 1.299 61 L HA -0.339 4.001 4.340 0.000 0.000 0.392 61 L C 0.666 177.531 176.870 -0.009 0.000 1.003 61 L CA 0.214 55.051 54.840 -0.006 0.000 1.227 61 L CB 0.570 42.625 42.059 -0.007 0.000 0.619 61 L HN -0.351 7.878 8.230 -0.001 0.000 0.333 62 R N 4.701 125.198 120.500 -0.005 0.000 2.119 62 R HA 0.034 4.369 4.340 -0.008 0.000 0.222 62 R C -0.578 175.717 176.300 -0.008 0.000 1.088 62 R CA 1.477 57.573 56.100 -0.006 0.000 0.984 62 R CB 0.210 30.508 30.300 -0.003 0.000 0.884 62 R HN 0.605 8.874 8.270 -0.002 0.000 0.447 63 T N -0.570 113.980 114.554 -0.006 0.000 0.548 63 T HA -0.250 4.098 4.350 -0.005 0.000 0.773 63 T C -2.087 172.610 174.700 -0.005 0.000 0.992 63 T CA 1.300 63.396 62.100 -0.006 0.000 4.072 63 T CB -0.009 68.853 68.868 -0.011 0.000 2.300 63 T HN 0.046 8.283 8.240 -0.004 0.000 0.397 64 D N 3.462 123.860 120.400 -0.003 0.000 2.706 64 D HA 0.021 4.659 4.640 -0.003 0.000 0.229 64 D C -0.912 175.388 176.300 -0.001 0.000 1.145 64 D CA -0.701 53.297 54.000 -0.002 0.000 0.746 64 D CB 1.362 42.161 40.800 -0.002 0.000 2.093 64 D HN -0.046 8.322 8.370 -0.002 0.000 0.473 65 L N 0.653 121.876 121.223 -0.001 0.000 1.970 65 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 65 L C 0.663 177.534 176.870 0.001 0.000 1.071 65 L CA 1.634 56.473 54.840 -0.000 0.000 0.751 65 L CB 0.360 42.418 42.059 -0.001 0.000 0.889 65 L HN 0.227 8.455 8.230 -0.002 0.000 0.432 66 K N -2.417 117.984 120.400 0.000 0.000 2.234 66 K HA 0.041 4.362 4.320 0.002 0.000 0.282 66 K C -0.847 175.754 176.600 0.002 0.000 1.039 66 K CA -0.820 55.467 56.287 0.001 0.000 0.928 66 K CB 0.167 32.667 32.500 0.001 0.000 1.039 66 K HN -0.273 8.120 8.250 -0.000 -0.143 0.470 67 E N 1.639 121.841 120.200 0.002 0.000 8.052 67 E HA -0.326 4.026 4.350 0.004 0.000 0.466 67 E C -1.713 174.889 176.600 0.003 0.000 0.765 67 E CA 0.567 56.969 56.400 0.003 0.000 1.332 67 E CB 0.472 30.174 29.700 0.003 0.000 0.986 67 E HN -0.035 8.327 8.360 0.003 0.000 0.275 68 S N 3.124 118.827 115.700 0.005 0.000 3.127 68 S HA 0.017 4.489 4.470 0.004 0.000 0.314 68 S C -1.459 173.145 174.600 0.007 0.000 1.238 68 S CA -0.221 57.982 58.200 0.005 0.000 1.074 68 S CB 1.334 64.538 63.200 0.005 0.000 1.417 68 S HN 0.032 8.345 8.310 0.005 0.000 0.597 69 A N -0.967 121.859 122.820 0.009 0.000 2.791 69 A HA -0.217 4.111 4.320 0.013 0.000 0.292 69 A C -1.142 176.448 177.584 0.011 0.000 1.487 69 A CA 0.578 52.621 52.037 0.011 0.000 0.760 69 A CB -1.360 17.648 19.000 0.012 0.000 1.031 69 A HN 0.121 8.276 8.150 0.009 0.000 0.503 70 Q N -0.540 119.265 119.800 0.009 0.000 2.289 70 Q HA -0.193 4.151 4.340 0.007 0.000 0.273 70 Q C 0.404 176.410 176.000 0.010 0.000 1.029 70 Q CA 0.341 56.149 55.803 0.008 0.000 0.896 70 Q CB 0.069 28.810 28.738 0.005 0.000 1.182 70 Q HN -0.220 8.045 8.270 0.008 0.009 0.385 71 A N 4.541 127.367 122.820 0.010 0.000 2.435 71 A HA -0.267 4.059 4.320 0.011 0.000 0.686 71 A C -0.360 177.233 177.584 0.016 0.000 0.139 71 A CA -0.020 52.024 52.037 0.012 0.000 0.030 71 A CB -0.226 18.780 19.000 0.011 0.000 3.973 71 A HN 0.310 8.465 8.150 0.009 0.000 0.548 72 G N 1.613 110.423 108.800 0.017 0.000 3.068 72 G HA2 -0.296 3.676 3.960 0.020 0.000 0.685 72 G HA3 -0.296 3.678 3.960 0.024 0.000 0.685 72 G C -0.061 174.852 174.900 0.021 0.000 1.142 72 G CA -0.247 44.865 45.100 0.021 0.000 0.977 72 G HN 0.151 8.450 8.290 0.015 0.000 0.567 73 K N 5.186 125.599 120.400 0.022 0.000 3.226 73 K HA -0.003 4.329 4.320 0.019 0.000 0.268 73 K C -0.499 176.117 176.600 0.026 0.000 1.217 73 K CA -0.366 55.934 56.287 0.021 0.000 1.242 73 K CB -1.280 31.232 32.500 0.020 0.000 1.389 73 K HN 0.423 8.686 8.250 0.022 0.000 0.406 74 V N -0.603 119.328 119.914 0.029 0.000 2.535 74 V HA -0.252 3.890 4.120 0.036 0.000 0.246 74 V C 1.092 177.205 176.094 0.031 0.000 1.045 74 V CA 2.235 64.555 62.300 0.034 0.000 1.058 74 V CB 0.316 32.163 31.823 0.039 0.000 0.689 74 V HN -0.340 7.770 8.190 0.027 0.097 0.461 75 L N 1.391 122.630 121.223 0.026 0.000 2.021 75 L HA -0.215 4.140 4.340 0.025 0.000 0.215 75 L C -1.711 175.172 176.870 0.022 0.000 1.074 75 L CA 4.596 59.450 54.840 0.023 0.000 0.760 75 L CB -2.813 39.257 42.059 0.019 0.000 0.889 75 L HN -0.066 8.179 8.230 0.025 0.000 0.433 76 P HA -0.300 4.296 4.420 0.016 -0.166 0.218 76 P C 1.793 179.105 177.300 0.020 0.000 1.150 76 P CA 2.978 66.089 63.100 0.019 0.000 0.841 76 P CB -0.682 31.029 31.700 0.019 0.000 0.784 77 L N -3.110 118.127 121.223 0.024 0.000 2.127 77 L HA -0.107 4.247 4.340 0.024 0.000 0.203 77 L C 1.237 178.120 176.870 0.023 0.000 1.080 77 L CA 2.957 57.813 54.840 0.026 0.000 0.768 77 L CB -0.058 42.021 42.059 0.033 0.000 0.924 77 L HN -0.430 7.680 8.230 0.027 0.136 0.444 78 V N -0.518 119.411 119.914 0.025 0.000 2.380 78 V HA -0.626 3.509 4.120 0.024 0.000 0.251 78 V C 1.896 178.001 176.094 0.018 0.000 1.063 78 V CA 4.470 66.784 62.300 0.023 0.000 1.055 78 V CB -0.910 30.929 31.823 0.026 0.000 0.657 78 V HN -0.633 7.503 8.190 0.027 0.070 0.455 79 E N -1.012 119.198 120.200 0.016 0.000 2.106 79 E HA -0.333 4.025 4.350 0.012 0.000 0.192 79 E C 1.980 178.586 176.600 0.011 0.000 0.984 79 E CA 3.038 59.446 56.400 0.013 0.000 0.806 79 E CB -0.927 28.780 29.700 0.012 0.000 0.750 79 E HN -0.201 8.152 8.360 0.018 0.018 0.458 80 A N 0.321 123.148 122.820 0.012 0.000 1.877 80 A HA -0.218 4.108 4.320 0.009 0.000 0.216 80 A C 2.217 179.805 177.584 0.007 0.000 1.186 80 A CA 2.746 54.789 52.037 0.010 0.000 0.620 80 A CB -0.812 18.195 19.000 0.012 0.000 0.822 80 A HN -0.423 7.639 8.150 0.014 0.097 0.443 81 L N -2.633 118.595 121.223 0.009 0.000 1.994 81 L HA -0.490 3.850 4.340 0.001 0.000 0.208 81 L C 2.635 179.507 176.870 0.004 0.000 1.071 81 L CA 3.088 57.931 54.840 0.005 0.000 0.745 81 L CB -0.839 41.224 42.059 0.007 0.000 0.892 81 L HN 0.086 8.323 8.230 0.012 0.000 0.431 82 R N -1.558 118.947 120.500 0.007 0.000 2.091 82 R HA -0.288 4.056 4.340 0.006 0.000 0.238 82 R C 3.147 179.449 176.300 0.005 0.000 1.136 82 R CA 2.536 58.640 56.100 0.007 0.000 0.959 82 R CB -0.968 29.337 30.300 0.009 0.000 0.856 82 R HN 0.010 8.286 8.270 0.010 0.000 0.437 83 A N 0.139 122.962 122.820 0.005 0.000 1.902 83 A HA -0.126 4.196 4.320 0.004 0.000 0.217 83 A C 1.502 179.087 177.584 0.002 0.000 1.181 83 A CA 2.438 54.477 52.037 0.004 0.000 0.623 83 A CB -0.485 18.517 19.000 0.004 0.000 0.818 83 A HN -0.011 8.143 8.150 0.006 0.000 0.443 84 R N -3.464 117.036 120.500 0.001 0.000 2.346 84 R HA -0.018 4.320 4.340 -0.002 0.000 0.225 84 R C -0.175 176.123 176.300 -0.004 0.000 0.987 84 R CA -0.609 55.490 56.100 -0.002 0.000 1.106 84 R CB -0.314 29.984 30.300 -0.004 0.000 1.090 84 R HN -0.337 7.934 8.270 0.002 0.000 0.502 85 G N -0.383 108.416 108.800 -0.002 0.000 2.273 85 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.280 85 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.280 85 G C -0.390 174.506 174.900 -0.006 0.000 1.047 85 G CA 0.574 45.672 45.100 -0.003 0.000 0.869 85 G HN -0.456 7.624 8.290 -0.001 0.209 0.502 86 V N -0.304 119.607 119.914 -0.006 0.000 2.439 86 V HA -0.024 4.088 4.120 -0.014 0.000 0.282 86 V C -0.699 175.391 176.094 -0.005 0.000 1.039 86 V CA -0.707 61.587 62.300 -0.009 0.000 0.913 86 V CB 0.854 32.670 31.823 -0.012 0.000 0.983 86 V HN 0.330 8.403 8.190 -0.003 0.115 0.460 87 E N 9.312 129.507 120.200 -0.008 0.000 2.415 87 E HA -0.084 4.267 4.350 0.001 0.000 0.263 87 E C -1.952 174.649 176.600 0.002 0.000 0.995 87 E CA 0.992 57.390 56.400 -0.003 0.000 0.915 87 E CB 0.506 30.202 29.700 -0.008 0.000 0.951 87 E HN 0.366 8.717 8.360 -0.013 0.000 0.449 88 V N 3.578 123.499 119.914 0.012 0.000 3.147 88 V HA 0.692 5.064 4.120 0.020 -0.240 0.299 88 V C -1.586 174.529 176.094 0.035 0.000 1.302 88 V CA -1.239 61.074 62.300 0.022 0.000 1.015 88 V CB 4.280 36.117 31.823 0.022 0.000 1.086 88 V HN -0.032 8.166 8.190 0.013 0.000 0.437 89 E N 1.781 122.012 120.200 0.052 0.000 2.397 89 E HA 0.225 4.614 4.350 0.065 0.000 0.293 89 E C -1.847 174.821 176.600 0.113 0.000 0.930 89 E CA -1.006 55.439 56.400 0.076 0.000 0.793 89 E CB 2.378 32.128 29.700 0.083 0.000 1.259 89 E HN -0.065 8.327 8.360 0.052 0.000 0.406 90 L N 4.040 125.328 121.223 0.110 0.000 2.360 90 L HA 0.127 4.768 4.340 0.140 -0.217 0.276 90 L C -0.157 176.840 176.870 0.212 0.000 1.121 90 L CA -0.670 54.248 54.840 0.131 0.000 0.845 90 L CB 0.232 42.336 42.059 0.074 0.000 1.143 90 L HN 0.461 8.741 8.230 0.083 0.000 0.452 91 W N 7.284 128.593 121.300 0.015 0.000 2.304 91 W HA -0.041 4.627 4.660 0.014 0.000 0.313 91 W C -0.894 175.634 176.519 0.016 0.000 1.323 91 W CA -0.564 56.791 57.345 0.016 0.000 1.223 91 W CB 1.598 31.070 29.460 0.021 0.000 1.237 91 W HN 0.717 8.952 8.180 0.341 0.150 0.535 92 D N 6.116 126.100 120.400 -0.693 0.000 2.158 92 D HA -0.219 4.206 4.640 -0.359 0.000 0.275 92 D C -0.669 175.112 176.300 -0.864 0.000 1.170 92 D CA 0.131 53.731 54.000 -0.666 0.000 1.007 92 D CB 0.238 40.702 40.800 -0.560 0.000 1.144 92 D HN -0.007 7.943 8.370 -0.701 0.000 0.509 93 E N -1.454 118.394 120.200 -0.586 0.000 2.414 93 E HA -0.183 4.009 4.350 -0.262 0.000 0.263 93 E C -0.260 176.101 176.600 -0.398 0.000 1.000 93 E CA 0.572 56.747 56.400 -0.374 0.000 0.914 93 E CB 0.154 29.726 29.700 -0.214 0.000 0.948 93 E HN -0.043 8.032 8.360 -0.475 0.000 0.444 94 R N 3.645 124.096 120.500 -0.081 0.000 2.070 94 R HA -0.190 4.484 4.340 0.556 0.000 0.232 94 R C 0.198 176.671 176.300 0.287 0.000 1.138 94 R CA 1.858 58.113 56.100 0.259 0.000 0.936 94 R CB 0.155 30.635 30.300 0.301 0.000 0.839 94 R HN 0.239 8.487 8.270 -0.037 0.000 0.429 95 F N -0.921 119.058 119.950 0.048 0.000 2.396 95 F HA 0.109 4.680 4.527 0.073 0.000 0.343 95 F C -1.147 174.656 175.800 0.004 0.000 1.104 95 F CA 0.181 58.206 58.000 0.041 0.000 1.161 95 F CB 0.566 39.582 39.000 0.027 0.000 1.146 95 F HN -0.562 7.905 8.300 0.279 0.000 0.522 96 T N 5.100 119.303 114.554 -0.585 0.000 3.802 96 T HA 0.049 3.963 4.350 -0.726 0.000 0.397 96 T C -1.398 173.042 174.700 -0.432 0.000 1.404 96 T CA -0.300 61.466 62.100 -0.556 0.000 1.151 96 T CB 1.116 69.833 68.868 -0.251 0.000 1.329 96 T HN 0.029 8.042 8.240 -0.378 0.000 0.474 97 T N 7.213 121.512 114.554 -0.426 0.000 2.901 97 T HA 0.107 4.362 4.350 -0.158 0.000 0.301 97 T C 0.481 175.117 174.700 -0.108 0.000 1.012 97 T CA 0.945 62.919 62.100 -0.209 0.000 1.135 97 T CB 0.615 69.387 68.868 -0.161 0.000 0.936 97 T HN 0.068 8.014 8.240 -0.490 0.000 0.539 98 K N 0.000 120.372 120.400 -0.046 0.000 2.780 98 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 98 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 98 K CB 0.000 32.503 32.500 0.006 0.000 1.064 98 K HN 0.000 8.234 8.250 -0.027 0.000 0.543