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 1a5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPAAGSSME PSADWLATAA ARGRVEEVRA LLEAGALPNA PNSYGRRPIQ DATA SEQUENCE VMMMGSARVA ELLLLHGAEP NCADPATLTR PVHDAAREGF LDTLVVLHRA DATA SEQUENCE GARLDVRDAW GRLPVDLAEE LGHRDVARYL RAAAGGTRGS NHARIDAAEG DATA SEQUENCE PSDIPD 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 3.151 123.352 120.200 0.001 0.000 2.102 2 E HA 0.314 4.665 4.350 0.002 0.000 0.263 2 E C -2.095 174.506 176.600 0.003 0.000 0.894 2 E CA -1.588 54.813 56.400 0.002 0.000 0.746 2 E CB 1.494 31.195 29.700 0.002 0.000 1.129 2 E HN 0.002 8.362 8.360 0.001 0.000 0.416 3 P HA 0.221 4.643 4.420 0.004 0.000 0.274 3 P C -1.767 175.537 177.300 0.006 0.000 1.231 3 P CA -0.370 62.733 63.100 0.005 0.000 0.790 3 P CB 1.549 33.253 31.700 0.006 0.000 0.951 4 A N 1.123 123.947 122.820 0.007 0.000 2.288 4 A HA 0.225 4.550 4.320 0.008 0.000 0.328 4 A C -1.206 176.385 177.584 0.012 0.000 1.123 4 A CA -0.733 51.309 52.037 0.009 0.000 0.861 4 A CB 1.534 20.538 19.000 0.007 0.000 1.272 4 A HN 0.255 8.409 8.150 0.007 0.000 0.490 5 A N 0.070 122.899 122.820 0.014 0.000 2.323 5 A HA 0.276 4.610 4.320 0.023 0.000 0.305 5 A C -0.099 177.498 177.584 0.021 0.000 1.275 5 A CA -0.272 51.776 52.037 0.019 0.000 0.804 5 A CB 0.084 19.094 19.000 0.018 0.000 1.152 5 A HN 0.290 8.447 8.150 0.012 0.000 0.487 6 G N 3.046 111.862 108.800 0.025 0.000 2.384 6 G HA2 -0.118 3.863 3.960 0.035 0.000 0.200 6 G HA3 -0.118 3.856 3.960 0.023 0.000 0.200 6 G C -0.913 173.998 174.900 0.018 0.000 1.205 6 G CA -0.496 44.620 45.100 0.026 0.000 1.116 6 G HN -0.023 8.284 8.290 0.028 0.000 0.547 7 S N -0.356 115.353 115.700 0.014 0.000 3.791 7 S HA -0.175 4.299 4.470 0.006 0.000 0.393 7 S C -0.719 173.882 174.600 0.003 0.000 0.936 7 S CA 0.568 58.772 58.200 0.007 0.000 1.234 7 S CB -0.460 62.743 63.200 0.005 0.000 0.891 7 S HN 0.366 8.686 8.310 0.016 0.000 0.519 8 S N -0.009 115.693 115.700 0.004 0.000 2.543 8 S HA 0.155 4.615 4.470 -0.017 0.000 0.271 8 S C -0.861 173.733 174.600 -0.010 0.000 1.148 8 S CA -0.781 57.414 58.200 -0.009 0.000 0.914 8 S CB 1.585 64.782 63.200 -0.005 0.000 1.096 8 S HN -0.371 7.945 8.310 0.010 0.000 0.471 9 M N 1.613 121.199 119.600 -0.024 0.000 2.589 9 M HA 0.139 4.614 4.480 -0.007 0.000 0.340 9 M C -0.595 175.682 176.300 -0.040 0.000 1.308 9 M CA 0.083 55.370 55.300 -0.021 0.000 1.332 9 M CB -0.928 31.659 32.600 -0.021 0.000 1.219 9 M HN 0.194 8.465 8.290 -0.032 0.000 0.467 10 E N 1.378 121.561 120.200 -0.029 0.000 2.414 10 E HA -0.196 4.151 4.350 -0.005 0.000 0.173 10 E C -1.583 174.906 176.600 -0.186 0.000 1.551 10 E CA -0.061 56.305 56.400 -0.057 0.000 0.661 10 E CB 0.112 29.792 29.700 -0.035 0.000 1.108 10 E HN 0.338 8.697 8.360 -0.002 0.000 0.365 11 P HA 0.001 4.234 4.420 -0.311 0.000 0.231 11 P C -1.644 175.072 177.300 -0.973 0.000 1.756 11 P CA -0.125 62.715 63.100 -0.433 0.000 0.990 11 P CB -1.142 30.389 31.700 -0.281 0.000 1.973 12 S N 1.998 117.252 115.700 -0.743 0.000 2.410 12 S HA 0.055 3.598 4.470 -1.545 0.000 0.304 12 S C -1.259 173.043 174.600 -0.496 0.000 1.095 12 S CA -0.397 57.313 58.200 -0.816 0.000 1.089 12 S CB 0.369 63.381 63.200 -0.313 0.000 0.968 12 S HN 0.093 8.076 8.310 -0.439 0.063 0.480 13 A N 6.058 128.558 122.820 -0.532 0.000 1.554 13 A HA 0.185 4.407 4.320 -0.163 0.000 0.198 13 A C -0.669 176.843 177.584 -0.119 0.000 1.649 13 A CA 1.206 53.097 52.037 -0.243 0.000 1.362 13 A CB 0.705 19.566 19.000 -0.233 0.000 1.254 13 A HN 0.212 7.839 8.150 -0.872 0.000 0.492 14 D N -0.147 120.191 120.400 -0.103 0.000 2.340 14 D HA 0.080 4.762 4.640 0.071 0.000 0.220 14 D C 0.537 177.004 176.300 0.279 0.000 1.039 14 D CA 0.834 54.887 54.000 0.089 0.000 0.866 14 D CB 0.062 40.930 40.800 0.113 0.000 0.913 14 D HN 0.379 8.609 8.370 -0.233 0.000 0.523 15 W N -2.911 118.393 121.300 0.006 0.000 2.699 15 W HA 0.069 4.733 4.660 0.006 0.000 0.249 15 W C 1.903 178.414 176.519 -0.014 0.000 1.280 15 W CA -0.024 57.321 57.345 -0.001 0.000 1.345 15 W CB -0.961 28.496 29.460 -0.004 0.000 1.128 15 W HN -0.058 8.091 8.180 0.078 0.077 0.642 16 L N 0.147 121.487 121.223 0.194 0.000 2.007 16 L HA -0.229 4.151 4.340 0.067 0.000 0.205 16 L C 0.651 177.553 176.870 0.053 0.000 1.073 16 L CA 3.297 58.185 54.840 0.081 0.000 0.744 16 L CB -1.134 40.943 42.059 0.030 0.000 0.898 16 L HN -0.886 7.387 8.230 0.171 0.060 0.435 17 A N -2.314 120.543 122.820 0.061 0.000 1.877 17 A HA -0.272 4.053 4.320 0.008 0.000 0.216 17 A C 1.713 179.312 177.584 0.024 0.000 1.186 17 A CA 2.862 54.920 52.037 0.035 0.000 0.620 17 A CB -0.776 18.262 19.000 0.062 0.000 0.822 17 A HN 0.324 8.520 8.150 0.077 0.000 0.443 18 T N -0.880 113.715 114.554 0.069 0.000 2.536 18 T HA -0.588 3.774 4.350 0.019 0.000 0.263 18 T C 1.802 176.496 174.700 -0.010 0.000 1.115 18 T CA 3.505 65.629 62.100 0.040 0.000 1.180 18 T CB -1.157 67.765 68.868 0.091 0.000 0.864 18 T HN -0.552 7.760 8.240 0.121 0.000 0.419 19 A N 0.640 123.457 122.820 -0.005 0.000 1.884 19 A HA -0.396 3.894 4.320 -0.050 0.000 0.219 19 A C 2.357 179.916 177.584 -0.040 0.000 1.197 19 A CA 2.709 54.727 52.037 -0.032 0.000 0.637 19 A CB -0.989 18.000 19.000 -0.018 0.000 0.827 19 A HN -0.664 7.503 8.150 0.029 0.000 0.450 20 A N -0.551 122.247 122.820 -0.036 0.000 1.884 20 A HA -0.438 3.848 4.320 -0.057 0.000 0.219 20 A C 2.059 179.600 177.584 -0.071 0.000 1.197 20 A CA 2.851 54.855 52.037 -0.054 0.000 0.637 20 A CB -0.585 18.386 19.000 -0.049 0.000 0.827 20 A HN -0.471 7.668 8.150 -0.019 0.000 0.450 21 A N -4.137 118.636 122.820 -0.078 0.000 2.070 21 A HA -0.109 4.300 4.320 -0.105 -0.152 0.220 21 A C 1.035 178.569 177.584 -0.083 0.000 1.159 21 A CA 1.797 53.774 52.037 -0.100 0.000 0.656 21 A CB -0.079 18.836 19.000 -0.142 0.000 0.800 21 A HN -0.193 7.916 8.150 -0.069 0.000 0.453 22 R N -3.481 116.978 120.500 -0.068 0.000 2.480 22 R HA 0.030 4.336 4.340 -0.057 0.000 0.277 22 R C -0.085 176.184 176.300 -0.052 0.000 1.008 22 R CA -1.388 54.678 56.100 -0.058 0.000 1.090 22 R CB -0.265 30.002 30.300 -0.056 0.000 1.234 22 R HN -0.291 7.755 8.270 -0.063 0.186 0.549 23 G N 0.147 108.913 108.800 -0.056 0.000 2.371 23 G HA2 -0.417 3.507 3.960 -0.060 0.000 0.299 23 G HA3 -0.417 3.518 3.960 -0.042 0.000 0.299 23 G C -0.798 174.077 174.900 -0.042 0.000 1.014 23 G CA 0.698 45.768 45.100 -0.050 0.000 1.097 23 G HN -0.181 7.985 8.290 -0.066 0.085 0.512 24 R N -0.723 119.750 120.500 -0.044 0.000 2.402 24 R HA 0.308 4.628 4.340 -0.033 0.000 0.290 24 R C -1.400 174.880 176.300 -0.033 0.000 1.321 24 R CA -1.407 54.671 56.100 -0.038 0.000 1.283 24 R CB -0.346 29.928 30.300 -0.044 0.000 1.111 24 R HN -0.704 7.536 8.270 -0.049 0.000 0.578 25 V N 4.839 124.737 119.914 -0.028 0.000 2.379 25 V HA -0.455 3.647 4.120 -0.030 0.000 0.245 25 V C 1.236 177.320 176.094 -0.016 0.000 1.044 25 V CA 3.432 65.719 62.300 -0.023 0.000 1.036 25 V CB 0.476 32.290 31.823 -0.015 0.000 0.664 25 V HN 0.461 8.636 8.190 -0.025 0.000 0.453 26 E N -0.698 119.495 120.200 -0.013 0.000 2.150 26 E HA -0.361 3.988 4.350 -0.002 0.000 0.193 26 E C 2.087 178.682 176.600 -0.008 0.000 0.985 26 E CA 3.901 60.297 56.400 -0.007 0.000 0.814 26 E CB -0.433 29.263 29.700 -0.007 0.000 0.752 26 E HN 0.206 8.558 8.360 -0.014 0.000 0.466 27 E N -0.795 119.395 120.200 -0.016 0.000 2.031 27 E HA -0.243 4.100 4.350 -0.013 0.000 0.193 27 E C 2.180 178.782 176.600 0.003 0.000 0.994 27 E CA 3.118 59.510 56.400 -0.014 0.000 0.800 27 E CB -0.492 29.188 29.700 -0.035 0.000 0.752 27 E HN 0.143 8.476 8.360 -0.022 0.013 0.447 28 V N -0.500 119.409 119.914 -0.009 0.000 2.323 28 V HA -0.410 3.712 4.120 0.003 0.000 0.244 28 V C 2.318 178.389 176.094 -0.038 0.000 1.041 28 V CA 3.726 66.014 62.300 -0.020 0.000 1.025 28 V CB -0.342 31.457 31.823 -0.040 0.000 0.656 28 V HN -0.755 7.424 8.190 -0.018 0.000 0.451 29 R N -0.565 119.918 120.500 -0.029 0.000 2.140 29 R HA -0.518 3.805 4.340 -0.027 0.000 0.250 29 R C 2.415 178.718 176.300 0.004 0.000 1.150 29 R CA 3.844 59.936 56.100 -0.014 0.000 0.966 29 R CB -0.530 29.773 30.300 0.004 0.000 0.869 29 R HN 0.141 8.397 8.270 -0.024 0.000 0.445 30 A N -1.905 120.923 122.820 0.013 0.000 1.855 30 A HA -0.185 4.157 4.320 0.036 0.000 0.213 30 A C 1.650 179.257 177.584 0.038 0.000 1.195 30 A CA 2.682 54.738 52.037 0.031 0.000 0.610 30 A CB -0.225 18.795 19.000 0.034 0.000 0.837 30 A HN -0.704 7.443 8.150 0.009 0.009 0.444 31 L N -1.428 119.821 121.223 0.043 0.000 1.961 31 L HA -0.392 3.999 4.340 0.085 0.000 0.210 31 L C 2.802 179.673 176.870 0.002 0.000 1.072 31 L CA 3.466 58.342 54.840 0.060 0.000 0.749 31 L CB -0.230 41.891 42.059 0.104 0.000 0.889 31 L HN -0.487 7.718 8.230 0.039 0.048 0.432 32 L N -1.616 119.560 121.223 -0.079 0.000 2.034 32 L HA -0.423 3.775 4.340 -0.238 0.000 0.217 32 L C 2.466 179.273 176.870 -0.105 0.000 1.077 32 L CA 3.006 57.685 54.840 -0.269 0.000 0.769 32 L CB -0.877 40.881 42.059 -0.502 0.000 0.890 32 L HN 0.500 8.567 8.230 -0.068 0.122 0.435 33 E N -1.357 118.864 120.200 0.034 0.000 2.427 33 E HA -0.164 4.427 4.350 0.401 0.000 0.196 33 E C 0.504 177.176 176.600 0.120 0.000 1.028 33 E CA 1.730 58.247 56.400 0.195 0.000 0.864 33 E CB 0.062 29.844 29.700 0.137 0.000 0.813 33 E HN -0.542 7.806 8.360 -0.012 0.004 0.514 34 A N -2.920 119.944 122.820 0.073 0.000 2.218 34 A HA 0.099 4.450 4.320 0.052 0.000 0.209 34 A C -0.106 177.504 177.584 0.043 0.000 1.168 34 A CA 0.304 52.373 52.037 0.054 0.000 0.804 34 A CB 0.542 19.572 19.000 0.049 0.000 0.834 34 A HN 0.144 8.116 8.150 0.053 0.210 0.482 35 G N -3.343 105.490 108.800 0.055 0.000 2.155 35 G HA2 -0.221 3.778 3.960 0.065 0.000 0.130 35 G HA3 -0.221 3.750 3.960 0.019 0.000 0.130 35 G C -0.897 174.014 174.900 0.017 0.000 1.027 35 G CA -0.536 44.588 45.100 0.040 0.000 0.705 35 G HN -0.708 7.466 8.290 0.074 0.161 0.496 36 A N 0.298 123.123 122.820 0.009 0.000 2.540 36 A HA -0.182 4.122 4.320 -0.027 0.000 0.239 36 A C -0.859 176.725 177.584 -0.000 0.000 1.061 36 A CA 0.687 52.716 52.037 -0.013 0.000 0.758 36 A CB 0.673 19.657 19.000 -0.028 0.000 0.991 36 A HN -0.593 7.565 8.150 0.013 0.000 0.502 37 L N 2.502 123.719 121.223 -0.010 0.000 2.315 37 L HA 0.346 4.696 4.340 0.017 0.000 0.283 37 L C -0.164 176.714 176.870 0.013 0.000 1.089 37 L CA -3.521 51.321 54.840 0.004 0.000 0.833 37 L CB 1.086 43.138 42.059 -0.013 0.000 1.170 37 L HN 0.112 8.325 8.230 -0.028 0.000 0.442 38 P HA -0.048 4.384 4.420 0.019 0.000 0.218 38 P C -0.559 176.757 177.300 0.027 0.000 1.152 38 P CA 1.867 64.985 63.100 0.029 0.000 0.826 38 P CB 0.226 31.957 31.700 0.051 0.000 0.790 39 N N -2.604 116.111 118.700 0.025 0.000 2.322 39 N HA -0.050 4.882 4.740 0.024 -0.177 0.216 39 N C -0.839 174.681 175.510 0.017 0.000 1.144 39 N CA -0.931 52.132 53.050 0.021 0.000 0.830 39 N CB -0.419 38.079 38.487 0.018 0.000 1.034 39 N HN -0.200 8.195 8.380 0.025 0.000 0.484 40 A N 1.292 124.122 122.820 0.017 0.000 2.520 40 A HA 0.024 4.345 4.320 0.002 0.000 0.235 40 A C -1.720 175.877 177.584 0.021 0.000 1.065 40 A CA -1.486 50.559 52.037 0.013 0.000 0.764 40 A CB -0.248 18.761 19.000 0.014 0.000 1.002 40 A HN -0.737 7.318 8.150 0.019 0.106 0.502 41 P HA -0.034 4.394 4.420 0.014 0.000 0.268 41 P C -1.266 176.048 177.300 0.024 0.000 1.485 41 P CA -0.673 62.434 63.100 0.011 0.000 1.102 41 P CB -1.100 30.598 31.700 -0.004 0.000 1.501 42 N N 4.234 122.966 118.700 0.054 0.000 2.415 42 N HA -0.074 4.743 4.740 0.128 0.000 0.248 42 N C 0.856 176.376 175.510 0.017 0.000 1.271 42 N CA 1.037 54.152 53.050 0.108 0.000 0.913 42 N CB 1.099 39.697 38.487 0.185 0.000 1.129 42 N HN -0.209 8.204 8.380 0.054 0.000 0.444 43 S N 0.154 115.782 115.700 -0.119 0.000 2.575 43 S HA 0.130 4.459 4.470 -0.234 0.000 0.215 43 S C -0.367 173.866 174.600 -0.612 0.000 0.966 43 S CA 0.311 58.257 58.200 -0.423 0.000 0.911 43 S CB 0.309 63.150 63.200 -0.598 0.000 0.780 43 S HN 0.339 8.642 8.310 -0.011 0.000 0.514 44 Y N -1.379 118.929 120.300 0.013 0.000 2.681 44 Y HA 0.130 4.689 4.550 0.015 0.000 0.267 44 Y C -0.797 175.109 175.900 0.010 0.000 1.166 44 Y CA -1.242 56.866 58.100 0.014 0.000 1.209 44 Y CB -0.538 37.931 38.460 0.016 0.000 1.161 44 Y HN -0.632 7.684 8.280 0.179 0.072 0.534 45 G N -0.312 108.542 108.800 0.090 0.000 2.361 45 G HA2 -0.438 3.543 3.960 0.034 0.000 0.294 45 G HA3 -0.438 3.545 3.960 0.038 0.000 0.294 45 G C -0.598 174.348 174.900 0.077 0.000 1.004 45 G CA 0.919 46.053 45.100 0.057 0.000 0.870 45 G HN -0.106 8.132 8.290 0.032 0.071 0.510 46 R N -2.373 118.199 120.500 0.120 0.000 3.067 46 R HA 0.128 4.504 4.340 0.059 0.000 0.222 46 R C -1.237 175.102 176.300 0.066 0.000 1.551 46 R CA -1.481 54.671 56.100 0.086 0.000 1.034 46 R CB 2.260 32.620 30.300 0.099 0.000 1.889 46 R HN -0.471 7.874 8.270 0.171 0.028 0.526 47 R N -2.826 117.701 120.500 0.045 0.000 2.893 47 R HA 0.418 4.782 4.340 0.039 0.000 0.245 47 R C -0.901 175.418 176.300 0.031 0.000 1.192 47 R CA -2.627 53.494 56.100 0.036 0.000 1.077 47 R CB 0.642 30.957 30.300 0.025 0.000 1.253 47 R HN 0.071 8.361 8.270 0.034 0.000 0.505 48 P HA -0.036 4.399 4.420 0.026 0.000 0.222 48 P C -0.208 177.092 177.300 -0.001 0.000 1.153 48 P CA 1.992 65.103 63.100 0.018 0.000 0.798 48 P CB 0.445 32.157 31.700 0.020 0.000 0.796 49 I N -4.147 116.422 120.570 -0.001 0.000 3.445 49 I HA -0.097 4.054 4.170 -0.031 0.000 0.288 49 I C 1.562 177.664 176.117 -0.024 0.000 1.198 49 I CA 1.588 62.877 61.300 -0.017 0.000 1.417 49 I CB 0.046 38.044 38.000 -0.004 0.000 1.205 49 I HN -0.355 7.834 8.210 0.009 0.027 0.448 50 Q N 0.865 120.661 119.800 -0.007 0.000 2.325 50 Q HA -0.346 4.101 4.340 0.001 -0.107 0.211 50 Q C 1.030 177.010 176.000 -0.033 0.000 0.988 50 Q CA 3.201 59.000 55.803 -0.006 0.000 0.887 50 Q CB -0.489 28.255 28.738 0.009 0.000 0.915 50 Q HN 0.124 8.397 8.270 0.005 0.000 0.440 51 V N -4.221 115.662 119.914 -0.051 0.000 3.644 51 V HA 0.040 4.094 4.120 -0.109 0.000 0.267 51 V C -1.361 174.672 176.094 -0.103 0.000 1.277 51 V CA -1.466 60.774 62.300 -0.100 0.000 1.096 51 V CB 0.746 32.489 31.823 -0.133 0.000 0.828 51 V HN -0.710 7.404 8.190 -0.037 0.054 0.446 52 M N -2.582 116.969 119.600 -0.083 0.000 2.207 52 M HA -0.038 4.461 4.480 -0.086 -0.071 0.311 52 M C -0.119 176.113 176.300 -0.114 0.000 1.127 52 M CA 0.199 55.444 55.300 -0.092 0.000 1.181 52 M CB 0.694 33.243 32.600 -0.084 0.000 1.409 52 M HN -0.227 7.861 8.290 -0.066 0.163 0.461 53 M N 0.489 120.016 119.600 -0.121 0.000 2.513 53 M HA -0.148 4.264 4.480 -0.112 0.000 0.341 53 M C 0.154 176.321 176.300 -0.221 0.000 1.689 53 M CA 0.916 56.134 55.300 -0.137 0.000 1.202 53 M CB -0.677 31.855 32.600 -0.115 0.000 1.996 53 M HN 0.391 8.513 8.290 -0.107 0.104 0.458 54 M N 3.738 123.212 119.600 -0.209 0.000 2.539 54 M HA -0.150 4.110 4.480 -0.367 0.000 0.261 54 M C 0.616 176.554 176.300 -0.604 0.000 1.069 54 M CA 1.126 56.233 55.300 -0.323 0.000 1.081 54 M CB -0.458 32.054 32.600 -0.147 0.000 1.412 54 M HN -0.063 8.142 8.290 -0.142 0.000 0.482 55 G N -5.154 103.432 108.800 -0.356 0.000 3.440 55 G HA2 0.029 4.095 3.960 0.176 0.000 0.263 55 G HA3 0.029 4.028 3.960 0.064 0.000 0.263 55 G C -0.837 173.904 174.900 -0.265 0.000 1.236 55 G CA -0.236 44.780 45.100 -0.139 0.000 0.927 55 G HN 0.063 8.149 8.290 -0.219 0.072 0.530 56 S N -0.700 114.533 115.700 -0.778 0.000 2.548 56 S HA 0.053 4.505 4.470 -0.030 0.000 0.168 56 S C -0.404 173.951 174.600 -0.409 0.000 1.068 56 S CA -0.183 57.810 58.200 -0.344 0.000 1.129 56 S CB 0.480 63.590 63.200 -0.150 0.000 1.435 56 S HN -0.715 6.841 8.310 -1.073 0.111 0.410 57 A N 6.148 128.722 122.820 -0.409 0.000 2.093 57 A HA -0.280 3.904 4.320 -0.228 0.000 0.222 57 A C 1.762 179.328 177.584 -0.030 0.000 1.162 57 A CA 2.795 54.764 52.037 -0.112 0.000 0.655 57 A CB -0.252 18.914 19.000 0.277 0.000 0.805 57 A HN 0.608 8.553 8.150 -0.342 0.000 0.461 58 R N -1.586 118.912 120.500 -0.004 0.000 2.096 58 R HA -0.331 4.026 4.340 0.029 0.000 0.240 58 R C 2.294 178.582 176.300 -0.020 0.000 1.139 58 R CA 3.414 59.518 56.100 0.007 0.000 0.952 58 R CB -0.461 29.847 30.300 0.014 0.000 0.854 58 R HN 0.185 8.417 8.270 0.015 0.047 0.436 59 V N -1.490 118.390 119.914 -0.057 0.000 2.214 59 V HA -0.440 3.653 4.120 -0.044 0.000 0.245 59 V C 1.633 177.698 176.094 -0.048 0.000 1.047 59 V CA 3.262 65.526 62.300 -0.059 0.000 0.998 59 V CB -1.069 30.701 31.823 -0.088 0.000 0.633 59 V HN -0.253 7.888 8.190 -0.082 0.000 0.446 60 A N -0.708 122.072 122.820 -0.066 0.000 1.940 60 A HA -0.545 3.757 4.320 -0.031 0.000 0.221 60 A C 1.786 179.373 177.584 0.005 0.000 1.190 60 A CA 3.370 55.387 52.037 -0.034 0.000 0.647 60 A CB -1.119 17.853 19.000 -0.046 0.000 0.821 60 A HN -0.304 7.782 8.150 -0.108 0.000 0.457 61 E N -1.610 118.598 120.200 0.013 0.000 2.058 61 E HA -0.342 4.038 4.350 0.051 0.000 0.194 61 E C 2.339 178.975 176.600 0.059 0.000 0.997 61 E CA 3.254 59.679 56.400 0.042 0.000 0.801 61 E CB -0.173 29.552 29.700 0.042 0.000 0.746 61 E HN -0.293 8.058 8.360 -0.001 0.008 0.450 62 L N -0.625 120.618 121.223 0.035 0.000 1.971 62 L HA -0.392 4.003 4.340 0.092 0.000 0.215 62 L C 2.485 179.368 176.870 0.022 0.000 1.072 62 L CA 3.306 58.163 54.840 0.028 0.000 0.758 62 L CB -0.183 41.851 42.059 -0.042 0.000 0.889 62 L HN 0.022 8.169 8.230 0.012 0.090 0.433 63 L N -2.776 118.443 121.223 -0.007 0.000 2.056 63 L HA -0.366 3.960 4.340 -0.023 0.000 0.207 63 L C 2.602 179.522 176.870 0.084 0.000 1.078 63 L CA 3.754 58.602 54.840 0.013 0.000 0.749 63 L CB -0.362 41.695 42.059 -0.003 0.000 0.901 63 L HN -0.582 7.637 8.230 -0.017 0.000 0.433 64 L N -0.696 120.570 121.223 0.071 0.000 1.976 64 L HA -0.429 3.953 4.340 0.070 0.000 0.209 64 L C 1.960 178.888 176.870 0.097 0.000 1.071 64 L CA 3.475 58.361 54.840 0.077 0.000 0.746 64 L CB 0.110 42.207 42.059 0.063 0.000 0.890 64 L HN 0.596 8.731 8.230 0.050 0.125 0.432 65 L N -3.017 118.272 121.223 0.111 0.000 2.137 65 L HA -0.467 3.906 4.340 0.055 0.000 0.213 65 L C 1.477 178.395 176.870 0.080 0.000 1.085 65 L CA 2.679 57.576 54.840 0.096 0.000 0.760 65 L CB -0.179 41.957 42.059 0.129 0.000 0.893 65 L HN 0.355 8.512 8.230 0.106 0.137 0.434 66 H N -4.192 114.887 119.070 0.015 0.000 2.415 66 H HA -0.004 4.559 4.556 0.012 0.000 0.297 66 H C 0.179 175.515 175.328 0.014 0.000 1.048 66 H CA 1.285 57.341 56.048 0.014 0.000 1.365 66 H CB 1.287 31.058 29.762 0.014 0.000 1.421 66 H HN -0.564 7.804 8.280 0.336 0.113 0.533 67 G N -2.316 106.566 108.800 0.138 0.000 2.678 67 G HA2 -0.235 3.797 3.960 0.062 0.000 0.175 67 G HA3 -0.235 3.763 3.960 0.064 0.000 0.175 67 G C -1.680 173.263 174.900 0.072 0.000 1.078 67 G CA -0.284 44.863 45.100 0.078 0.000 0.864 67 G HN -0.092 8.079 8.290 0.156 0.212 0.521 68 A N 0.731 123.591 122.820 0.068 0.000 2.495 68 A HA 0.081 4.429 4.320 0.046 0.000 0.260 68 A C -0.430 177.179 177.584 0.041 0.000 1.608 68 A CA -0.589 51.477 52.037 0.049 0.000 0.834 68 A CB 1.271 20.295 19.000 0.040 0.000 1.526 68 A HN -0.529 7.604 8.150 0.073 0.060 0.578 69 E N -1.884 118.337 120.200 0.035 0.000 2.989 69 E HA 0.306 4.676 4.350 0.034 0.000 0.224 69 E C -1.546 175.076 176.600 0.036 0.000 1.175 69 E CA -3.493 52.927 56.400 0.033 0.000 1.300 69 E CB 0.106 29.823 29.700 0.028 0.000 1.422 69 E HN 0.301 8.680 8.360 0.032 0.000 0.439 70 P HA -0.114 4.335 4.420 0.047 0.000 0.230 70 P C -0.862 176.468 177.300 0.050 0.000 1.158 70 P CA 1.152 64.282 63.100 0.050 0.000 0.769 70 P CB 0.588 32.324 31.700 0.060 0.000 0.807 71 N N -4.343 114.383 118.700 0.044 0.000 2.607 71 N HA -0.082 4.684 4.740 0.043 0.000 0.207 71 N C -0.385 175.144 175.510 0.032 0.000 1.040 71 N CA 1.200 54.274 53.050 0.040 0.000 0.947 71 N CB 0.552 39.062 38.487 0.038 0.000 1.293 71 N HN -0.151 8.195 8.380 0.041 0.059 0.446 72 C N -0.594 118.722 119.300 0.026 0.000 2.674 72 C HA -0.155 4.313 4.460 0.013 0.000 0.405 72 C C -0.247 174.752 174.990 0.014 0.000 1.285 72 C CA 2.386 61.414 59.018 0.017 0.000 1.845 72 C CB 0.548 28.298 27.740 0.016 0.000 2.689 72 C HN -0.075 8.171 8.230 0.028 0.000 0.643 73 A N 3.995 126.817 122.820 0.003 0.000 3.955 73 A HA 0.099 4.418 4.320 -0.002 0.000 0.175 73 A C -2.059 175.515 177.584 -0.017 0.000 0.682 73 A CA -0.477 51.554 52.037 -0.009 0.000 0.834 73 A CB 1.680 20.667 19.000 -0.021 0.000 1.657 73 A HN -0.293 7.857 8.150 -0.001 0.000 0.820 74 D N -1.057 119.322 120.400 -0.036 0.000 2.391 74 D HA 0.361 4.984 4.640 -0.028 0.000 0.245 74 D C -0.824 175.436 176.300 -0.067 0.000 1.069 74 D CA -3.483 50.492 54.000 -0.043 0.000 0.831 74 D CB 2.273 43.045 40.800 -0.046 0.000 1.204 74 D HN -0.253 8.088 8.370 -0.049 0.000 0.503 75 P HA -0.059 4.322 4.420 -0.064 0.000 0.234 75 P C -1.187 176.054 177.300 -0.097 0.000 1.167 75 P CA 1.370 64.430 63.100 -0.067 0.000 0.763 75 P CB 0.017 31.688 31.700 -0.048 0.000 0.835 76 A N -1.677 121.075 122.820 -0.114 0.000 1.920 76 A HA 0.009 4.240 4.320 -0.148 0.000 0.209 76 A C 0.405 177.825 177.584 -0.274 0.000 1.229 76 A CA 1.403 53.346 52.037 -0.157 0.000 0.671 76 A CB 0.569 19.500 19.000 -0.115 0.000 0.886 76 A HN 0.077 8.098 8.150 -0.094 0.072 0.461 77 T N -4.076 110.311 114.554 -0.278 0.000 3.040 77 T HA 0.178 4.038 4.350 -0.817 0.000 0.266 77 T C 0.716 175.236 174.700 -0.299 0.000 1.005 77 T CA -0.639 61.166 62.100 -0.493 0.000 0.906 77 T CB 1.860 70.504 68.868 -0.374 0.000 1.082 77 T HN -0.659 7.629 8.240 -0.178 -0.155 0.531 78 L N 0.059 121.174 121.223 -0.179 0.000 4.111 78 L HA -0.462 3.980 4.340 -0.085 -0.153 0.428 78 L C -1.748 175.055 176.870 -0.112 0.000 1.149 78 L CA 0.920 55.693 54.840 -0.112 0.000 0.981 78 L CB -1.386 40.611 42.059 -0.103 0.000 1.914 78 L HN 0.270 8.252 8.230 -0.164 0.149 1.016 79 T N 0.061 114.558 114.554 -0.095 0.000 2.891 79 T HA -0.274 3.937 4.350 -0.231 0.000 0.258 79 T C 0.251 174.840 174.700 -0.183 0.000 0.942 79 T CA 1.274 63.291 62.100 -0.139 0.000 1.200 79 T CB -0.794 68.073 68.868 -0.001 0.000 0.922 79 T HN -0.235 7.905 8.240 -0.081 0.052 0.585 80 R N 6.943 127.253 120.500 -0.315 0.000 2.590 80 R HA -0.064 4.268 4.340 -0.013 0.000 0.274 80 R C -0.075 176.259 176.300 0.057 0.000 1.061 80 R CA -1.629 54.437 56.100 -0.057 0.000 1.081 80 R CB 0.026 30.401 30.300 0.124 0.000 0.984 80 R HN -0.260 7.675 8.270 -0.559 0.000 0.448 81 P HA 0.036 4.879 4.420 0.063 -0.386 0.234 81 P C 0.007 177.387 177.300 0.134 0.000 1.167 81 P CA 1.543 64.694 63.100 0.084 0.000 0.763 81 P CB 0.333 32.064 31.700 0.052 0.000 0.835 82 V N -0.939 119.100 119.914 0.207 0.000 2.667 82 V HA -0.355 3.810 4.120 0.075 0.000 0.252 82 V C 1.628 177.789 176.094 0.112 0.000 1.065 82 V CA 3.573 65.953 62.300 0.133 0.000 1.083 82 V CB -0.550 31.323 31.823 0.082 0.000 0.692 82 V HN -0.067 8.193 8.190 0.242 0.075 0.468 83 H N -0.151 118.929 119.070 0.017 0.000 2.363 83 H HA -0.180 4.389 4.556 0.022 0.000 0.301 83 H C 2.236 177.571 175.328 0.012 0.000 1.074 83 H CA 3.043 59.105 56.048 0.022 0.000 1.354 83 H CB -0.570 29.216 29.762 0.039 0.000 1.397 83 H HN -0.445 8.162 8.280 0.773 0.137 0.516 84 D N -0.546 119.947 120.400 0.154 0.000 2.149 84 D HA -0.432 4.238 4.640 0.050 0.000 0.194 84 D C 1.629 177.942 176.300 0.023 0.000 1.001 84 D CA 3.776 57.811 54.000 0.058 0.000 0.849 84 D CB -0.409 40.409 40.800 0.031 0.000 0.939 84 D HN -0.428 8.054 8.370 0.187 0.000 0.449 85 A N -0.492 122.350 122.820 0.037 0.000 1.825 85 A HA -0.279 4.077 4.320 0.060 0.000 0.214 85 A C 1.448 179.052 177.584 0.034 0.000 1.206 85 A CA 2.989 55.062 52.037 0.061 0.000 0.609 85 A CB -0.688 18.366 19.000 0.090 0.000 0.851 85 A HN -0.771 7.407 8.150 0.056 0.006 0.445 86 A N -1.143 121.680 122.820 0.005 0.000 1.883 86 A HA -0.406 3.899 4.320 -0.026 0.000 0.217 86 A C 2.200 179.705 177.584 -0.132 0.000 1.186 86 A CA 2.918 54.933 52.037 -0.036 0.000 0.624 86 A CB -0.883 18.102 19.000 -0.025 0.000 0.822 86 A HN -0.537 7.619 8.150 0.011 0.000 0.444 87 R N -0.671 119.809 120.500 -0.032 0.000 2.117 87 R HA -0.272 4.165 4.340 0.162 0.000 0.243 87 R C 1.452 177.644 176.300 -0.181 0.000 1.143 87 R CA 2.567 58.678 56.100 0.018 0.000 0.968 87 R CB -0.207 30.138 30.300 0.075 0.000 0.863 87 R HN 0.593 8.749 8.270 0.011 0.120 0.444 88 E N -3.867 116.199 120.200 -0.224 0.000 2.489 88 E HA -0.000 4.286 4.350 -0.105 0.000 0.193 88 E C -0.296 176.052 176.600 -0.421 0.000 1.057 88 E CA -0.946 55.336 56.400 -0.196 0.000 0.866 88 E CB 0.140 29.823 29.700 -0.028 0.000 0.916 88 E HN -0.660 7.515 8.360 -0.127 0.110 0.500 89 G N -2.343 105.842 108.800 -1.025 0.000 2.198 89 G HA2 -0.363 3.229 3.960 -0.670 0.000 0.260 89 G HA3 -0.363 3.338 3.960 -0.432 0.000 0.260 89 G C -0.601 174.211 174.900 -0.146 0.000 1.025 89 G CA 0.583 45.253 45.100 -0.718 0.000 0.769 89 G HN 0.146 7.553 8.290 -1.072 0.240 0.507 90 F N -0.000 119.844 119.950 -0.176 0.000 2.411 90 F HA 0.268 4.770 4.527 -0.041 0.000 0.352 90 F C -1.089 174.705 175.800 -0.011 0.000 1.123 90 F CA -0.405 57.558 58.000 -0.062 0.000 1.044 90 F CB 1.619 40.585 39.000 -0.056 0.000 1.135 90 F HN 0.107 8.299 8.300 0.024 0.123 0.461 91 L N 6.080 127.301 121.223 -0.003 0.000 2.221 91 L HA -0.109 4.340 4.340 0.181 0.000 0.202 91 L C 0.532 177.498 176.870 0.161 0.000 1.074 91 L CA 2.479 57.381 54.840 0.102 0.000 0.795 91 L CB 0.444 42.507 42.059 0.007 0.000 0.960 91 L HN 0.433 8.496 8.230 -0.279 0.000 0.458 92 D N -1.538 118.939 120.400 0.127 0.000 2.228 92 D HA -0.347 4.348 4.640 0.091 0.000 0.203 92 D C 2.090 178.558 176.300 0.280 0.000 0.988 92 D CA 3.507 57.624 54.000 0.195 0.000 0.864 92 D CB -0.547 40.397 40.800 0.240 0.000 0.928 92 D HN 0.326 8.658 8.370 -0.062 0.000 0.469 93 T N 0.805 115.602 114.554 0.404 0.000 2.770 93 T HA -0.185 4.245 4.350 0.134 0.000 0.263 93 T C 1.599 176.411 174.700 0.187 0.000 1.039 93 T CA 4.893 67.118 62.100 0.210 0.000 1.142 93 T CB -0.186 68.763 68.868 0.135 0.000 0.868 93 T HN 0.025 8.610 8.240 0.644 0.041 0.435 94 L N 0.982 122.345 121.223 0.232 0.000 1.989 94 L HA -0.385 4.058 4.340 0.172 0.000 0.211 94 L C 1.646 178.732 176.870 0.359 0.000 1.071 94 L CA 3.909 58.907 54.840 0.263 0.000 0.749 94 L CB -0.463 41.794 42.059 0.331 0.000 0.890 94 L HN -0.812 7.500 8.230 0.260 0.074 0.431 95 V N -1.208 118.924 119.914 0.363 0.000 2.250 95 V HA -0.452 3.891 4.120 0.372 0.000 0.250 95 V C 2.281 178.499 176.094 0.208 0.000 1.060 95 V CA 3.975 66.422 62.300 0.245 0.000 1.030 95 V CB -0.973 30.861 31.823 0.018 0.000 0.643 95 V HN -0.435 7.937 8.190 0.303 0.000 0.445 96 V N -0.793 119.214 119.914 0.155 0.000 2.231 96 V HA -0.541 3.635 4.120 0.093 0.000 0.248 96 V C 2.152 178.327 176.094 0.135 0.000 1.054 96 V CA 3.580 65.951 62.300 0.118 0.000 1.015 96 V CB -0.779 31.104 31.823 0.099 0.000 0.638 96 V HN -0.891 7.391 8.190 0.153 0.000 0.444 97 L N -2.364 118.948 121.223 0.148 0.000 1.997 97 L HA -0.473 3.932 4.340 0.108 0.000 0.216 97 L C 2.658 179.648 176.870 0.200 0.000 1.074 97 L CA 4.017 58.941 54.840 0.140 0.000 0.763 97 L CB -0.579 41.552 42.059 0.119 0.000 0.890 97 L HN -0.366 7.954 8.230 0.149 0.000 0.434 98 H N -0.771 118.366 119.070 0.111 0.000 2.421 98 H HA -0.280 4.325 4.556 0.082 0.000 0.298 98 H C 2.517 177.899 175.328 0.089 0.000 1.087 98 H CA 2.147 58.261 56.048 0.112 0.000 1.330 98 H CB 0.272 30.155 29.762 0.202 0.000 1.388 98 H HN -0.161 8.324 8.280 0.341 0.000 0.526 99 R N -2.138 118.445 120.500 0.138 0.000 2.280 99 R HA -0.179 4.139 4.340 -0.036 0.000 0.207 99 R C -0.488 175.834 176.300 0.036 0.000 1.043 99 R CA 1.411 57.530 56.100 0.032 0.000 1.006 99 R CB 0.446 30.773 30.300 0.044 0.000 0.885 99 R HN 0.262 8.412 8.270 0.192 0.236 0.467 100 A N -2.072 120.790 122.820 0.070 0.000 3.370 100 A HA 0.257 4.600 4.320 0.038 0.000 0.295 100 A C -0.945 176.680 177.584 0.069 0.000 1.030 100 A CA -0.518 51.553 52.037 0.056 0.000 0.883 100 A CB -0.088 18.945 19.000 0.056 0.000 1.191 100 A HN -0.496 7.529 8.150 0.107 0.189 0.507 101 G N 0.693 109.538 108.800 0.075 0.000 2.345 101 G HA2 -0.334 3.683 3.960 0.094 0.000 0.205 101 G HA3 -0.334 3.662 3.960 0.060 0.000 0.205 101 G C -1.514 173.441 174.900 0.091 0.000 0.534 101 G CA 0.630 45.779 45.100 0.082 0.000 0.968 101 G HN 0.007 8.336 8.290 0.064 0.000 0.330 102 A N 1.621 124.511 122.820 0.118 0.000 2.541 102 A HA 0.028 4.388 4.320 0.067 0.000 0.285 102 A C -2.031 175.588 177.584 0.058 0.000 1.058 102 A CA -0.967 51.123 52.037 0.087 0.000 0.886 102 A CB 2.003 21.062 19.000 0.100 0.000 1.411 102 A HN -0.136 8.110 8.150 0.161 0.000 0.403 103 R N 5.951 126.472 120.500 0.036 0.000 2.484 103 R HA -0.152 4.184 4.340 -0.007 0.000 0.293 103 R C -0.402 175.883 176.300 -0.026 0.000 1.023 103 R CA 0.806 56.908 56.100 0.003 0.000 1.037 103 R CB 0.561 30.871 30.300 0.017 0.000 0.951 103 R HN 0.363 9.050 8.270 0.042 -0.392 0.418 104 L N 3.904 125.070 121.223 -0.096 0.000 3.014 104 L HA 0.189 4.487 4.340 -0.070 0.000 0.263 104 L C -1.403 175.397 176.870 -0.117 0.000 1.207 104 L CA -0.321 54.442 54.840 -0.128 0.000 1.017 104 L CB 0.231 42.131 42.059 -0.266 0.000 1.360 104 L HN 0.418 8.573 8.230 -0.125 0.000 0.560 105 D N -1.314 119.047 120.400 -0.066 0.000 2.943 105 D HA 0.083 4.685 4.640 -0.064 0.000 0.347 105 D C -1.111 175.191 176.300 0.004 0.000 1.305 105 D CA -0.524 53.449 54.000 -0.045 0.000 0.870 105 D CB -0.441 40.329 40.800 -0.050 0.000 1.081 105 D HN -0.435 7.845 8.370 -0.046 0.062 0.492 106 V N -0.608 119.333 119.914 0.045 0.000 3.229 106 V HA 0.374 4.523 4.120 0.048 0.000 0.310 106 V C -2.445 173.723 176.094 0.122 0.000 1.206 106 V CA -2.998 59.348 62.300 0.077 0.000 1.051 106 V CB 3.367 35.245 31.823 0.091 0.000 1.183 106 V HN -0.663 7.559 8.190 0.053 0.000 0.466 107 R N -0.848 119.720 120.500 0.113 0.000 2.538 107 R HA 0.368 4.968 4.340 0.206 -0.137 0.292 107 R C -1.621 174.747 176.300 0.114 0.000 1.008 107 R CA -1.739 54.445 56.100 0.141 0.000 0.896 107 R CB 1.865 32.220 30.300 0.092 0.000 1.187 107 R HN -0.010 8.306 8.270 0.077 0.000 0.440 108 D N 2.317 122.811 120.400 0.157 0.000 2.443 108 D HA -0.260 4.580 4.640 0.001 -0.199 0.234 108 D C 1.708 178.057 176.300 0.081 0.000 1.172 108 D CA 1.538 55.612 54.000 0.123 0.000 0.878 108 D CB 0.349 41.349 40.800 0.335 0.000 1.204 108 D HN -0.125 8.396 8.370 0.251 0.000 0.453 109 A N 2.850 125.600 122.820 -0.115 0.000 1.971 109 A HA -0.269 3.955 4.320 -0.159 0.000 0.222 109 A C 0.646 178.116 177.584 -0.190 0.000 1.182 109 A CA 2.741 54.626 52.037 -0.254 0.000 0.649 109 A CB -0.177 18.507 19.000 -0.526 0.000 0.818 109 A HN 0.597 8.508 8.150 -0.170 0.137 0.458 110 W N -4.174 117.122 121.300 -0.006 0.000 2.282 110 W HA -0.246 4.415 4.660 0.001 0.000 0.325 110 W C 0.773 177.297 176.519 0.008 0.000 1.211 110 W CA 1.442 58.789 57.345 0.002 0.000 1.209 110 W CB -0.217 29.246 29.460 0.005 0.000 1.185 110 W HN 0.029 8.222 8.180 0.055 0.020 0.454 111 G N -6.798 102.183 108.800 0.301 0.000 4.806 111 G HA2 -0.059 3.977 3.960 0.126 0.000 0.222 111 G HA3 -0.059 3.985 3.960 0.139 0.000 0.222 111 G C -1.646 173.341 174.900 0.146 0.000 0.789 111 G CA -0.634 44.564 45.100 0.165 0.000 1.154 111 G HN -0.149 8.382 8.290 0.401 0.000 0.693 112 R N -1.261 119.348 120.500 0.182 0.000 2.893 112 R HA 0.370 4.771 4.340 0.101 0.000 0.223 112 R C -2.076 174.323 176.300 0.165 0.000 1.433 112 R CA -1.232 54.955 56.100 0.145 0.000 1.063 112 R CB 2.485 32.871 30.300 0.144 0.000 1.758 112 R HN -0.429 7.988 8.270 0.246 0.000 0.524 113 L N -4.380 116.933 121.223 0.149 0.000 2.479 113 L HA 0.637 5.242 4.340 0.205 -0.141 0.255 113 L C -1.545 175.290 176.870 -0.059 0.000 1.026 113 L CA -2.730 52.177 54.840 0.112 0.000 0.842 113 L CB 3.525 45.600 42.059 0.028 0.000 1.444 113 L HN -0.061 8.240 8.230 0.117 0.000 0.409 114 P HA -0.079 3.502 4.420 -1.398 0.000 0.219 114 P C 0.412 177.511 177.300 -0.335 0.000 1.150 114 P CA 2.338 64.881 63.100 -0.928 0.000 0.814 114 P CB 0.219 31.346 31.700 -0.955 0.000 0.787 115 V N -1.094 118.699 119.914 -0.202 0.000 2.488 115 V HA -0.401 3.657 4.120 -0.102 0.000 0.246 115 V C 0.703 176.765 176.094 -0.053 0.000 1.046 115 V CA 2.479 64.714 62.300 -0.108 0.000 1.053 115 V CB -0.393 31.372 31.823 -0.096 0.000 0.679 115 V HN 0.022 8.081 8.190 -0.192 0.015 0.458 116 D N -0.042 120.333 120.400 -0.041 0.000 2.117 116 D HA -0.299 4.335 4.640 -0.009 0.000 0.197 116 D C 2.320 178.622 176.300 0.003 0.000 0.987 116 D CA 3.948 57.943 54.000 -0.010 0.000 0.829 116 D CB -0.043 40.760 40.800 0.006 0.000 0.961 116 D HN -0.337 8.002 8.370 -0.053 0.000 0.460 117 L N -1.434 119.795 121.223 0.011 0.000 2.081 117 L HA -0.391 3.972 4.340 0.039 0.000 0.212 117 L C 1.622 178.534 176.870 0.070 0.000 1.080 117 L CA 3.047 57.913 54.840 0.045 0.000 0.754 117 L CB -0.209 41.895 42.059 0.074 0.000 0.893 117 L HN -0.262 7.964 8.230 -0.007 0.000 0.433 118 A N -2.901 119.965 122.820 0.078 0.000 1.969 118 A HA -0.235 4.303 4.320 0.364 0.000 0.218 118 A C 2.063 179.662 177.584 0.026 0.000 1.169 118 A CA 2.752 54.881 52.037 0.154 0.000 0.635 118 A CB -0.648 18.431 19.000 0.132 0.000 0.810 118 A HN -0.411 7.746 8.150 0.029 0.010 0.445 119 E N -3.765 116.438 120.200 0.004 0.000 2.268 119 E HA -0.248 4.086 4.350 -0.027 0.000 0.195 119 E C 1.077 177.652 176.600 -0.042 0.000 0.995 119 E CA 2.472 58.859 56.400 -0.022 0.000 0.836 119 E CB -0.411 29.282 29.700 -0.012 0.000 0.763 119 E HN -0.390 7.855 8.360 0.010 0.121 0.491 120 E N -0.861 119.318 120.200 -0.036 0.000 2.045 120 E HA -0.128 4.197 4.350 -0.043 0.000 0.190 120 E C 1.449 177.998 176.600 -0.085 0.000 0.968 120 E CA 1.314 57.686 56.400 -0.045 0.000 0.813 120 E CB 0.437 30.123 29.700 -0.023 0.000 0.780 120 E HN -0.747 7.444 8.360 -0.014 0.161 0.455 121 L N -1.908 119.252 121.223 -0.105 0.000 1.910 121 L HA -0.197 4.075 4.340 -0.114 0.000 0.221 121 L C 1.193 177.841 176.870 -0.369 0.000 1.084 121 L CA 2.215 56.931 54.840 -0.206 0.000 0.779 121 L CB 0.672 42.629 42.059 -0.171 0.000 0.888 121 L HN -0.408 7.794 8.230 -0.046 0.000 0.432 122 G N -6.630 101.741 108.800 -0.716 0.000 4.445 122 G HA2 0.005 3.804 3.960 -0.269 0.000 0.228 122 G HA3 0.005 3.744 3.960 -0.369 0.000 0.228 122 G C -0.755 173.832 174.900 -0.522 0.000 2.381 122 G CA 0.241 45.051 45.100 -0.483 0.000 0.984 122 G HN -0.388 7.243 8.290 -1.100 0.000 0.427 123 H N -0.297 118.775 119.070 0.003 0.000 2.502 123 H HA 0.393 4.950 4.556 0.002 0.000 0.268 123 H C 0.331 175.662 175.328 0.005 0.000 1.177 123 H CA -2.159 53.892 56.048 0.006 0.000 0.961 123 H CB -0.358 29.415 29.762 0.017 0.000 1.737 123 H HN -0.235 7.798 8.280 -0.412 0.000 0.569 124 R N 1.932 122.457 120.500 0.041 0.000 2.133 124 R HA -0.475 3.881 4.340 0.027 0.000 0.247 124 R C 0.448 176.781 176.300 0.054 0.000 1.151 124 R CA 4.601 60.721 56.100 0.032 0.000 0.971 124 R CB -0.161 30.143 30.300 0.006 0.000 0.866 124 R HN 0.344 8.540 8.270 -0.015 0.065 0.447 125 D N -2.394 118.042 120.400 0.060 0.000 2.144 125 D HA -0.217 4.453 4.640 0.050 0.000 0.199 125 D C 2.066 178.420 176.300 0.091 0.000 0.984 125 D CA 3.224 57.259 54.000 0.059 0.000 0.834 125 D CB -0.845 39.977 40.800 0.037 0.000 0.955 125 D HN 0.295 8.683 8.370 0.058 0.017 0.465 126 V N -0.027 119.952 119.914 0.109 0.000 2.535 126 V HA -0.254 3.960 4.120 0.157 0.000 0.246 126 V C 1.612 177.763 176.094 0.096 0.000 1.045 126 V CA 2.443 64.817 62.300 0.124 0.000 1.058 126 V CB -0.566 31.320 31.823 0.106 0.000 0.689 126 V HN -0.091 8.046 8.190 0.126 0.129 0.461 127 A N -0.011 122.855 122.820 0.077 0.000 1.969 127 A HA -0.299 4.014 4.320 -0.011 0.000 0.218 127 A C 1.224 178.817 177.584 0.015 0.000 1.169 127 A CA 3.116 55.167 52.037 0.024 0.000 0.635 127 A CB -0.612 18.405 19.000 0.029 0.000 0.810 127 A HN 0.704 8.726 8.150 0.101 0.188 0.445 128 R N -0.323 120.207 120.500 0.051 0.000 2.096 128 R HA -0.411 3.950 4.340 0.034 0.000 0.229 128 R C 1.689 178.041 176.300 0.088 0.000 1.134 128 R CA 3.801 59.936 56.100 0.059 0.000 0.917 128 R CB -0.062 30.282 30.300 0.073 0.000 0.832 128 R HN 0.357 8.543 8.270 0.065 0.124 0.430 129 Y N -0.892 119.411 120.300 0.005 0.000 2.298 129 Y HA -0.305 4.254 4.550 0.015 0.000 0.287 129 Y C 1.625 177.520 175.900 -0.009 0.000 1.164 129 Y CA 1.688 59.794 58.100 0.009 0.000 1.229 129 Y CB -0.467 38.004 38.460 0.018 0.000 0.977 129 Y HN -0.783 7.643 8.280 0.242 0.000 0.538 130 L N -0.852 120.211 121.223 -0.266 0.000 2.007 130 L HA -0.495 3.484 4.340 -0.600 0.000 0.205 130 L C 1.768 178.494 176.870 -0.239 0.000 1.073 130 L CA 2.808 57.428 54.840 -0.366 0.000 0.744 130 L CB -0.285 41.650 42.059 -0.207 0.000 0.898 130 L HN -0.572 7.474 8.230 -0.066 0.144 0.435 131 R N -1.597 118.828 120.500 -0.124 0.000 2.226 131 R HA -0.396 3.896 4.340 -0.079 0.000 0.246 131 R C 1.816 178.071 176.300 -0.074 0.000 1.161 131 R CA 2.917 58.971 56.100 -0.078 0.000 0.997 131 R CB -0.287 29.992 30.300 -0.035 0.000 0.870 131 R HN 0.389 8.495 8.270 -0.090 0.109 0.465 132 A N -3.192 119.579 122.820 -0.082 0.000 1.855 132 A HA -0.086 4.226 4.320 -0.013 0.000 0.213 132 A C 1.238 178.770 177.584 -0.087 0.000 1.195 132 A CA 2.271 54.284 52.037 -0.040 0.000 0.610 132 A CB 0.065 19.088 19.000 0.038 0.000 0.837 132 A HN -0.752 7.287 8.150 -0.100 0.051 0.444 133 A N -2.552 120.135 122.820 -0.221 0.000 2.169 133 A HA 0.013 4.240 4.320 -0.155 0.000 0.212 133 A C 0.975 178.410 177.584 -0.248 0.000 1.153 133 A CA 1.202 53.068 52.037 -0.285 0.000 0.756 133 A CB 0.139 18.766 19.000 -0.622 0.000 0.813 133 A HN -0.604 7.346 8.150 -0.333 0.000 0.471 134 A N -1.067 121.626 122.820 -0.212 0.000 3.258 134 A HA 0.134 4.377 4.320 -0.148 -0.011 0.275 134 A C -1.500 176.034 177.584 -0.084 0.000 1.452 134 A CA -0.933 51.014 52.037 -0.149 0.000 1.120 134 A CB -1.079 17.825 19.000 -0.160 0.000 1.107 134 A HN 0.344 8.214 8.150 -0.219 0.148 0.651 135 G N 0.299 109.060 108.800 -0.064 0.000 2.931 135 G HA2 -0.151 3.902 3.960 -0.021 0.000 0.675 135 G HA3 -0.151 3.738 3.960 -0.026 0.056 0.675 135 G C -0.303 174.585 174.900 -0.020 0.000 1.339 135 G CA -0.597 44.484 45.100 -0.031 0.000 0.866 135 G HN -0.825 7.350 8.290 -0.076 0.069 0.616 136 G N 1.031 109.828 108.800 -0.005 0.000 2.402 136 G HA2 -0.243 3.720 3.960 0.004 0.000 0.216 136 G HA3 -0.243 3.722 3.960 0.008 0.000 0.216 136 G C -0.445 174.457 174.900 0.004 0.000 1.162 136 G CA 0.498 45.599 45.100 0.003 0.000 0.777 136 G HN 0.454 8.743 8.290 -0.002 0.000 0.539 137 T N 0.595 115.154 114.554 0.008 0.000 2.933 137 T HA -0.224 4.135 4.350 0.016 0.000 0.306 137 T C -0.191 174.515 174.700 0.010 0.000 1.045 137 T CA 1.262 63.371 62.100 0.015 0.000 1.143 137 T CB 0.431 69.315 68.868 0.027 0.000 1.003 137 T HN -0.387 7.858 8.240 0.009 0.000 0.540 138 R N 5.844 126.349 120.500 0.008 0.000 2.640 138 R HA 0.232 4.577 4.340 0.008 0.000 0.240 138 R C -1.082 175.218 176.300 0.001 0.000 1.519 138 R CA -0.286 55.817 56.100 0.005 0.000 1.570 138 R CB 0.732 31.032 30.300 -0.000 0.000 1.446 138 R HN 0.231 8.504 8.270 0.005 0.000 0.738 139 G N -0.621 108.193 108.800 0.022 0.000 2.335 139 G HA2 0.502 4.447 3.960 -0.024 0.000 0.314 139 G HA3 0.502 4.499 3.960 0.062 0.000 0.314 139 G C 0.023 174.956 174.900 0.055 0.000 1.129 139 G CA -0.366 44.750 45.100 0.026 0.000 0.912 139 G HN 0.230 8.545 8.290 0.042 0.000 0.443 140 S N 3.557 119.278 115.700 0.035 0.000 2.348 140 S HA -0.183 4.306 4.470 0.031 0.000 0.219 140 S C 0.695 175.327 174.600 0.054 0.000 1.033 140 S CA 2.307 60.528 58.200 0.035 0.000 0.974 140 S CB 0.287 63.499 63.200 0.019 0.000 0.868 140 S HN 0.455 8.773 8.310 0.014 0.000 0.459 141 N N 0.073 118.813 118.700 0.067 0.000 2.451 141 N HA 0.091 4.865 4.740 0.057 0.000 0.264 141 N C -1.572 174.030 175.510 0.153 0.000 1.167 141 N CA -0.127 52.970 53.050 0.079 0.000 0.898 141 N CB -0.082 38.439 38.487 0.058 0.000 1.176 141 N HN -0.258 8.155 8.380 0.054 0.000 0.507 142 H N -0.517 118.554 119.070 0.001 0.000 3.315 142 H HA 0.421 4.978 4.556 0.002 0.000 0.280 142 H C -1.609 173.720 175.328 0.002 0.000 1.664 142 H CA -0.975 55.074 56.048 0.002 0.000 1.531 142 H CB 2.111 31.874 29.762 0.002 0.000 1.673 142 H HN -0.359 7.942 8.280 0.180 0.087 0.857 143 A N 0.016 122.686 122.820 -0.250 0.000 2.528 143 A HA 0.107 4.399 4.320 -0.048 0.000 0.306 143 A C -1.393 176.095 177.584 -0.160 0.000 1.042 143 A CA -0.244 51.707 52.037 -0.143 0.000 0.950 143 A CB 1.743 20.662 19.000 -0.136 0.000 1.374 143 A HN 0.092 7.815 8.150 -0.711 0.000 0.387 144 R N 1.590 122.058 120.500 -0.053 0.000 3.073 144 R HA -0.089 4.241 4.340 -0.015 0.000 0.290 144 R C -0.012 176.260 176.300 -0.047 0.000 1.130 144 R CA 0.103 56.185 56.100 -0.029 0.000 1.186 144 R CB 0.617 30.918 30.300 0.003 0.000 1.166 144 R HN -0.025 8.234 8.270 -0.017 0.000 0.563 145 I N 0.632 121.186 120.570 -0.026 0.000 2.692 145 I HA -0.086 4.062 4.170 -0.037 0.000 0.284 145 I C -0.441 175.664 176.117 -0.020 0.000 1.159 145 I CA -0.445 60.840 61.300 -0.025 0.000 1.423 145 I CB 1.119 39.112 38.000 -0.012 0.000 1.380 145 I HN -0.063 8.140 8.210 -0.011 0.000 0.580 146 D N 7.890 128.277 120.400 -0.021 0.000 2.659 146 D HA -0.227 4.403 4.640 -0.017 0.000 0.275 146 D C -1.059 175.237 176.300 -0.007 0.000 1.407 146 D CA 1.109 55.100 54.000 -0.015 0.000 1.033 146 D CB -0.935 39.857 40.800 -0.014 0.000 1.139 146 D HN 0.127 8.481 8.370 -0.026 0.000 0.565 147 A N 2.300 125.118 122.820 -0.004 0.000 3.410 147 A HA 0.023 4.344 4.320 0.002 0.000 0.276 147 A C -0.717 176.870 177.584 0.006 0.000 0.995 147 A CA -0.441 51.597 52.037 0.002 0.000 0.934 147 A CB 0.502 19.503 19.000 0.003 0.000 1.191 147 A HN 0.015 8.162 8.150 -0.005 0.000 0.511 148 A N 1.096 123.920 122.820 0.007 0.000 2.563 148 A HA -0.131 4.196 4.320 0.012 0.000 0.256 148 A C -0.383 177.211 177.584 0.017 0.000 1.056 148 A CA 0.985 53.029 52.037 0.012 0.000 0.775 148 A CB 0.339 19.345 19.000 0.011 0.000 0.973 148 A HN -0.293 7.860 8.150 0.004 0.000 0.516 149 E N 5.280 125.493 120.200 0.023 0.000 2.055 149 E HA 0.166 4.530 4.350 0.023 0.000 0.274 149 E C -0.350 176.273 176.600 0.039 0.000 0.949 149 E CA -0.637 55.780 56.400 0.028 0.000 0.775 149 E CB 0.622 30.340 29.700 0.029 0.000 1.097 149 E HN 0.194 8.568 8.360 0.023 0.000 0.404 150 G N 4.163 112.985 108.800 0.038 0.000 2.552 150 G HA2 0.022 4.020 3.960 0.063 0.000 0.137 150 G HA3 0.022 4.018 3.960 0.060 0.000 0.137 150 G C -2.762 172.163 174.900 0.042 0.000 1.135 150 G CA 0.118 45.249 45.100 0.052 0.000 1.047 150 G HN -0.331 7.977 8.290 0.029 0.000 0.501 151 P HA 0.303 4.742 4.420 0.033 0.000 0.275 151 P C -0.336 176.980 177.300 0.026 0.000 1.228 151 P CA -0.400 62.723 63.100 0.038 0.000 0.786 151 P CB 0.617 32.346 31.700 0.048 0.000 0.927 152 S N 1.905 117.616 115.700 0.019 0.000 2.587 152 S HA -0.221 4.256 4.470 0.013 0.000 0.260 152 S C -0.207 174.401 174.600 0.015 0.000 1.353 152 S CA 0.491 58.700 58.200 0.014 0.000 0.995 152 S CB 0.615 63.821 63.200 0.010 0.000 0.912 152 S HN -0.129 8.192 8.310 0.018 0.000 0.568 153 D N -1.512 118.895 120.400 0.011 0.000 10.695 153 D HA -0.083 4.562 4.640 0.008 0.000 0.330 153 D C -1.448 174.860 176.300 0.012 0.000 3.085 153 D CA 0.804 54.810 54.000 0.011 0.000 2.708 153 D CB 0.467 41.273 40.800 0.011 0.000 1.181 153 D HN -0.137 8.238 8.370 0.010 0.000 0.923 154 I N 2.935 123.511 120.570 0.010 0.000 2.668 154 I HA 0.282 4.459 4.170 0.012 0.000 0.276 154 I C -2.188 173.934 176.117 0.008 0.000 1.139 154 I CA -2.386 58.920 61.300 0.010 0.000 1.133 154 I CB 1.119 39.123 38.000 0.008 0.000 1.327 154 I HN -0.015 8.200 8.210 0.008 0.000 0.520 155 P HA 0.204 4.627 4.420 0.006 0.000 0.276 155 P C -0.234 177.069 177.300 0.006 0.000 1.264 155 P CA -0.267 62.837 63.100 0.007 0.000 0.769 155 P CB 0.165 31.870 31.700 0.008 0.000 0.840 156 D N 0.000 120.402 120.400 0.004 0.000 6.856 156 D HA 0.000 4.642 4.640 0.003 0.000 0.175 156 D CA 0.000 54.002 54.000 0.003 0.000 0.868 156 D CB 0.000 40.801 40.800 0.002 0.000 0.688 156 D HN 0.000 8.372 8.370 0.004 0.000 0.683