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 1euw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDF 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 4.451 4.480 -0.049 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 M N 4.117 123.673 119.600 -0.073 0.000 2.318 2 M HA 0.213 4.629 4.480 -0.106 0.000 0.347 2 M C -1.001 175.250 176.300 -0.082 0.000 1.175 2 M CA -0.047 55.202 55.300 -0.085 0.000 1.075 2 M CB 0.642 33.201 32.600 -0.068 0.000 1.614 2 M HN 0.123 8.376 8.290 -0.062 0.000 0.456 3 K N 2.300 122.634 120.400 -0.110 0.000 2.482 3 K HA 0.190 4.458 4.320 -0.087 0.000 0.251 3 K C -1.348 175.172 176.600 -0.133 0.000 0.936 3 K CA -0.540 55.678 56.287 -0.115 0.000 0.791 3 K CB 2.353 34.773 32.500 -0.133 0.000 1.213 3 K HN 0.157 8.330 8.250 -0.129 0.000 0.428 4 K N 2.508 122.849 120.400 -0.098 0.000 2.368 4 K HA -0.029 4.241 4.320 -0.083 0.000 0.282 4 K C -0.499 176.034 176.600 -0.113 0.000 1.035 4 K CA 0.178 56.412 56.287 -0.088 0.000 0.973 4 K CB 0.480 32.945 32.500 -0.059 0.000 0.957 4 K HN 0.146 8.347 8.250 -0.082 0.000 0.474 5 I N 3.224 123.725 120.570 -0.115 0.000 2.478 5 I HA 0.053 4.159 4.170 -0.107 0.000 0.287 5 I C -0.996 175.098 176.117 -0.039 0.000 1.042 5 I CA -1.330 59.905 61.300 -0.108 0.000 1.067 5 I CB 1.215 39.107 38.000 -0.181 0.000 1.233 5 I HN 0.101 8.251 8.210 -0.100 0.000 0.431 6 D N 7.926 128.317 120.400 -0.016 0.000 2.424 6 D HA 0.091 4.740 4.640 0.016 0.000 0.244 6 D C -1.517 174.818 176.300 0.058 0.000 1.134 6 D CA 0.571 54.586 54.000 0.025 0.000 0.881 6 D CB 0.894 41.723 40.800 0.048 0.000 1.191 6 D HN 0.283 8.631 8.370 -0.037 0.000 0.445 7 V N 1.544 121.488 119.914 0.050 0.000 2.789 7 V HA 0.549 4.882 4.120 0.078 -0.167 0.311 7 V C -1.654 174.466 176.094 0.044 0.000 1.073 7 V CA -2.582 59.754 62.300 0.060 0.000 0.921 7 V CB 2.800 34.658 31.823 0.059 0.000 1.009 7 V HN 0.067 8.279 8.190 0.037 0.000 0.426 8 K N 8.693 129.118 120.400 0.042 0.000 2.345 8 K HA 0.429 4.760 4.320 0.020 0.000 0.255 8 K C -1.825 174.790 176.600 0.025 0.000 0.934 8 K CA -1.857 54.445 56.287 0.025 0.000 0.801 8 K CB 3.539 36.047 32.500 0.014 0.000 1.137 8 K HN 0.522 8.802 8.250 0.051 0.000 0.424 9 I N 5.374 125.952 120.570 0.014 0.000 2.315 9 I HA 0.059 4.243 4.170 0.023 0.000 0.291 9 I C 0.112 176.233 176.117 0.007 0.000 1.006 9 I CA 0.217 61.523 61.300 0.011 0.000 1.265 9 I CB 0.584 38.580 38.000 -0.007 0.000 1.387 9 I HN 0.515 8.731 8.210 0.009 0.000 0.475 10 L N 6.268 127.501 121.223 0.016 0.000 2.515 10 L HA 0.185 4.529 4.340 0.007 0.000 0.223 10 L C -0.027 176.850 176.870 0.013 0.000 1.079 10 L CA 0.089 54.937 54.840 0.014 0.000 0.857 10 L CB 0.883 42.957 42.059 0.025 0.000 1.050 10 L HN 0.437 8.683 8.230 0.027 0.000 0.476 11 D N 0.660 121.067 120.400 0.012 0.000 2.505 11 D HA 0.397 5.041 4.640 0.006 0.000 0.249 11 D C -1.665 174.614 176.300 -0.035 0.000 1.082 11 D CA -3.188 50.815 54.000 0.005 0.000 0.839 11 D CB 2.943 43.766 40.800 0.039 0.000 1.317 11 D HN -1.018 7.360 8.370 0.014 0.000 0.497 12 P HA -0.056 4.327 4.420 -0.062 0.000 0.230 12 P C 0.178 177.413 177.300 -0.108 0.000 1.158 12 P CA 1.047 64.110 63.100 -0.061 0.000 0.769 12 P CB 0.339 32.015 31.700 -0.040 0.000 0.807 13 R N -2.932 117.489 120.500 -0.132 0.000 2.236 13 R HA -0.135 4.093 4.340 -0.187 0.000 0.208 13 R C 0.002 175.993 176.300 -0.515 0.000 1.036 13 R CA 1.332 57.290 56.100 -0.236 0.000 1.001 13 R CB -0.160 30.055 30.300 -0.142 0.000 0.896 13 R HN 0.164 9.048 8.270 -0.089 -0.667 0.464 14 V N 0.454 120.084 119.914 -0.473 0.000 2.585 14 V HA -0.464 2.972 4.120 -1.139 0.000 0.296 14 V C 0.820 176.700 176.094 -0.356 0.000 1.035 14 V CA 2.104 64.052 62.300 -0.586 0.000 1.084 14 V CB -0.854 30.831 31.823 -0.230 0.000 0.953 14 V HN -0.652 7.325 8.190 -0.292 0.037 0.483 15 G N 6.800 115.395 108.800 -0.342 0.000 2.176 15 G HA2 -0.340 3.554 3.960 -0.111 0.000 0.253 15 G HA3 -0.340 3.546 3.960 -0.123 0.000 0.253 15 G C -1.398 173.416 174.900 -0.144 0.000 0.979 15 G CA 1.031 46.033 45.100 -0.164 0.000 0.641 15 G HN 0.311 8.321 8.290 -0.468 0.000 0.530 16 K N -1.426 118.847 120.400 -0.212 0.000 2.834 16 K HA 0.033 4.298 4.320 -0.092 0.000 0.226 16 K C 0.358 176.873 176.600 -0.141 0.000 1.764 16 K CA 0.406 56.608 56.287 -0.142 0.000 1.093 16 K CB 0.452 32.878 32.500 -0.123 0.000 2.090 16 K HN -0.506 7.474 8.250 -0.334 0.069 0.450 17 E N 0.875 120.954 120.200 -0.202 0.000 2.118 17 E HA -0.272 4.071 4.350 -0.011 0.000 0.195 17 E C -0.010 176.628 176.600 0.064 0.000 0.992 17 E CA 2.710 59.072 56.400 -0.062 0.000 0.804 17 E CB 1.109 30.810 29.700 0.001 0.000 0.741 17 E HN -0.041 8.156 8.360 -0.271 0.000 0.458 18 F N -8.689 111.264 119.950 0.004 0.000 2.662 18 F HA 0.497 5.026 4.527 0.004 0.000 0.312 18 F C -3.622 172.181 175.800 0.004 0.000 1.113 18 F CA -3.674 54.329 58.000 0.004 0.000 0.951 18 F CB -0.124 38.879 39.000 0.005 0.000 1.344 18 F HN -0.911 7.040 8.300 -0.511 0.043 0.462 19 P HA 0.097 4.533 4.420 0.026 0.000 0.278 19 P C -1.632 175.761 177.300 0.154 0.000 1.258 19 P CA -0.946 62.221 63.100 0.113 0.000 0.811 19 P CB 0.863 32.619 31.700 0.093 0.000 1.063 20 L N -0.211 121.052 121.223 0.065 0.000 2.483 20 L HA 0.048 4.446 4.340 0.097 0.000 0.276 20 L C -0.475 176.432 176.870 0.061 0.000 1.213 20 L CA -1.298 53.583 54.840 0.068 0.000 0.843 20 L CB -1.483 40.596 42.059 0.032 0.000 1.107 20 L HN 0.012 8.259 8.230 0.029 0.000 0.487 21 P HA 0.093 4.513 4.420 -0.001 0.000 0.268 21 P C -1.460 175.804 177.300 -0.061 0.000 1.205 21 P CA 0.021 63.115 63.100 -0.011 0.000 0.771 21 P CB 0.334 32.017 31.700 -0.029 0.000 0.858 22 T N 0.750 115.250 114.554 -0.089 0.000 2.909 22 T HA 0.092 4.384 4.350 -0.097 0.000 0.299 22 T C -0.803 173.815 174.700 -0.135 0.000 1.073 22 T CA -1.108 60.942 62.100 -0.083 0.000 0.999 22 T CB 1.995 70.870 68.868 0.012 0.000 1.098 22 T HN -0.211 7.984 8.240 -0.076 0.000 0.477 23 Y N 2.031 122.361 120.300 0.051 0.000 2.425 23 Y HA -0.105 4.477 4.550 0.052 0.000 0.331 23 Y C 1.476 177.398 175.900 0.036 0.000 1.157 23 Y CA 0.768 58.896 58.100 0.047 0.000 1.372 23 Y CB 0.388 38.874 38.460 0.043 0.000 1.253 23 Y HN 0.030 8.353 8.280 0.070 0.000 0.536 24 A N 4.515 127.441 122.820 0.176 0.000 1.877 24 A HA -0.192 4.179 4.320 0.085 0.000 0.216 24 A C 0.044 177.690 177.584 0.103 0.000 1.186 24 A CA 1.631 53.733 52.037 0.108 0.000 0.620 24 A CB 0.719 19.769 19.000 0.083 0.000 0.822 24 A HN 0.626 8.890 8.150 0.191 0.000 0.443 25 T N -6.785 107.839 114.554 0.116 0.000 2.841 25 T HA 0.327 4.716 4.350 0.065 0.000 0.296 25 T C 0.214 174.947 174.700 0.054 0.000 1.166 25 T CA -1.850 60.294 62.100 0.073 0.000 1.007 25 T CB 2.473 71.369 68.868 0.047 0.000 1.253 25 T HN -0.416 7.912 8.240 0.147 0.000 0.511 26 S N 1.256 116.964 115.700 0.014 0.000 2.469 26 S HA -0.121 4.315 4.470 -0.057 0.000 0.238 26 S C 0.927 175.493 174.600 -0.056 0.000 0.998 26 S CA 2.265 60.445 58.200 -0.033 0.000 0.957 26 S CB -0.461 62.723 63.200 -0.026 0.000 0.764 26 S HN 0.426 8.747 8.310 0.019 0.000 0.514 27 G N 0.462 109.248 108.800 -0.023 0.000 3.189 27 G HA2 0.132 4.069 3.960 -0.038 0.000 0.225 27 G HA3 0.132 4.087 3.960 -0.009 0.000 0.225 27 G C -0.221 174.676 174.900 -0.004 0.000 1.159 27 G CA -0.739 44.348 45.100 -0.021 0.000 0.763 27 G HN -0.593 7.652 8.290 -0.004 0.043 0.549 28 S N 2.455 118.167 115.700 0.020 0.000 2.564 28 S HA 0.031 4.549 4.470 0.079 0.000 0.278 28 S C -0.296 174.350 174.600 0.077 0.000 1.333 28 S CA 0.728 58.982 58.200 0.090 0.000 1.048 28 S CB 0.893 64.221 63.200 0.214 0.000 0.900 28 S HN -0.691 7.465 8.310 0.016 0.164 0.505 29 A N 3.560 126.444 122.820 0.108 0.000 2.030 29 A HA 0.007 4.369 4.320 0.069 0.000 0.215 29 A C -0.699 177.033 177.584 0.248 0.000 1.164 29 A CA 0.862 52.969 52.037 0.117 0.000 0.697 29 A CB 0.498 19.543 19.000 0.074 0.000 0.827 29 A HN 0.328 8.538 8.150 0.100 0.000 0.457 30 G N -4.930 104.028 108.800 0.263 0.000 2.511 30 G HA2 0.629 4.882 3.960 0.225 0.000 0.318 30 G HA3 0.629 4.662 3.960 0.122 0.000 0.318 30 G C -2.032 172.972 174.900 0.173 0.000 1.210 30 G CA -1.384 43.844 45.100 0.214 0.000 0.969 30 G HN -0.813 7.611 8.290 0.224 0.000 0.484 31 L N -0.295 120.923 121.223 -0.008 0.000 2.333 31 L HA 0.332 4.511 4.340 -0.269 0.000 0.280 31 L C -1.164 175.656 176.870 -0.084 0.000 1.004 31 L CA -1.183 53.543 54.840 -0.190 0.000 0.820 31 L CB 2.387 44.275 42.059 -0.285 0.000 1.247 31 L HN 0.002 8.247 8.230 0.026 0.000 0.416 32 D N 3.609 123.969 120.400 -0.067 0.000 2.345 32 D HA 0.154 4.930 4.640 -0.035 -0.157 0.247 32 D C -0.931 175.345 176.300 -0.041 0.000 1.108 32 D CA 0.570 54.545 54.000 -0.041 0.000 0.894 32 D CB 0.753 41.537 40.800 -0.026 0.000 1.203 32 D HN 0.244 8.569 8.370 -0.076 0.000 0.430 33 L N 0.413 121.613 121.223 -0.039 0.000 2.329 33 L HA 0.379 4.709 4.340 -0.018 0.000 0.279 33 L C -0.901 175.927 176.870 -0.071 0.000 1.014 33 L CA -1.225 53.594 54.840 -0.035 0.000 0.814 33 L CB 2.137 44.182 42.059 -0.023 0.000 1.257 33 L HN 0.298 8.504 8.230 -0.040 0.000 0.424 34 R N 1.343 121.773 120.500 -0.115 0.000 2.540 34 R HA 0.383 4.769 4.340 -0.223 -0.180 0.287 34 R C -0.677 175.437 176.300 -0.310 0.000 0.980 34 R CA -1.631 54.304 56.100 -0.276 0.000 0.966 34 R CB 2.509 32.492 30.300 -0.528 0.000 1.106 34 R HN 0.421 8.647 8.270 -0.073 0.000 0.480 35 A N 1.959 124.599 122.820 -0.299 0.000 2.444 35 A HA 0.090 4.335 4.320 -0.125 0.000 0.273 35 A C -1.429 176.002 177.584 -0.256 0.000 1.136 35 A CA -0.201 51.713 52.037 -0.205 0.000 0.799 35 A CB 0.261 19.187 19.000 -0.123 0.000 1.081 35 A HN 0.169 8.152 8.150 -0.278 0.000 0.509 36 C N 7.182 126.434 119.300 -0.079 0.000 2.168 36 C HA 0.403 4.955 4.460 0.153 0.000 0.333 36 C C -1.392 173.647 174.990 0.080 0.000 1.106 36 C CA -0.482 58.596 59.018 0.101 0.000 1.574 36 C CB -2.253 25.632 27.740 0.242 0.000 2.055 36 C HN -0.022 8.185 8.230 -0.038 0.000 0.473 37 L N 6.681 127.946 121.223 0.070 0.000 2.422 37 L HA 0.288 4.657 4.340 0.048 0.000 0.264 37 L C -0.121 176.785 176.870 0.060 0.000 0.984 37 L CA -0.883 53.986 54.840 0.048 0.000 0.819 37 L CB 4.407 46.477 42.059 0.019 0.000 1.330 37 L HN -0.343 7.938 8.230 0.085 0.000 0.410 38 N N 1.530 120.258 118.700 0.047 0.000 2.216 38 N HA -0.096 4.673 4.740 0.048 0.000 0.183 38 N C -0.618 174.910 175.510 0.030 0.000 1.017 38 N CA 1.597 54.672 53.050 0.040 0.000 0.861 38 N CB 0.433 38.940 38.487 0.032 0.000 0.986 38 N HN 0.349 8.754 8.380 0.042 0.000 0.428 39 D N -2.243 118.171 120.400 0.023 0.000 2.602 39 D HA 0.111 4.759 4.640 0.014 0.000 0.236 39 D C -1.147 175.158 176.300 0.009 0.000 1.209 39 D CA -0.811 53.197 54.000 0.014 0.000 0.831 39 D CB 1.855 42.661 40.800 0.010 0.000 1.478 39 D HN -0.618 7.730 8.370 0.025 0.037 0.438 40 A N 0.057 122.876 122.820 -0.001 0.000 2.520 40 A HA -0.021 4.435 4.320 -0.009 -0.142 0.235 40 A C -0.478 177.106 177.584 -0.000 0.000 1.065 40 A CA 0.191 52.222 52.037 -0.010 0.000 0.764 40 A CB 0.809 19.792 19.000 -0.029 0.000 1.002 40 A HN 0.151 8.299 8.150 -0.003 0.000 0.502 41 V N 2.450 122.369 119.914 0.009 0.000 2.407 41 V HA 0.124 4.255 4.120 0.019 0.000 0.291 41 V C -1.416 174.698 176.094 0.033 0.000 1.018 41 V CA -1.313 61.001 62.300 0.024 0.000 0.842 41 V CB 1.863 33.708 31.823 0.037 0.000 0.996 41 V HN 0.017 8.213 8.190 0.008 0.000 0.426 42 E N 8.109 128.324 120.200 0.025 0.000 2.229 42 E HA -0.014 4.484 4.350 0.031 -0.129 0.283 42 E C -1.386 175.251 176.600 0.060 0.000 1.030 42 E CA -0.387 56.032 56.400 0.032 0.000 0.836 42 E CB 1.015 30.720 29.700 0.009 0.000 1.068 42 E HN 0.375 8.746 8.360 0.019 0.000 0.401 43 L N 8.439 129.720 121.223 0.096 0.000 2.294 43 L HA 0.287 4.676 4.340 0.082 0.000 0.283 43 L C -1.941 174.981 176.870 0.087 0.000 1.015 43 L CA -1.220 53.679 54.840 0.098 0.000 0.831 43 L CB 2.054 44.184 42.059 0.118 0.000 1.217 43 L HN 0.566 8.871 8.230 0.125 0.000 0.420 44 A N 7.369 130.229 122.820 0.067 0.000 2.346 44 A HA 0.432 4.783 4.320 0.052 0.000 0.252 44 A C -2.434 175.183 177.584 0.055 0.000 1.089 44 A CA -2.531 49.539 52.037 0.056 0.000 0.797 44 A CB -0.557 18.471 19.000 0.046 0.000 1.047 44 A HN 0.629 9.108 8.150 0.064 -0.291 0.494 45 P HA -0.528 3.888 4.420 -0.007 0.000 0.262 45 P C 0.145 177.486 177.300 0.069 0.000 1.182 45 P CA 1.756 64.871 63.100 0.024 0.000 0.761 45 P CB -0.457 31.252 31.700 0.015 0.000 0.795 46 G N 5.695 114.559 108.800 0.107 0.000 2.225 46 G HA2 -0.466 3.777 3.960 0.408 0.000 0.254 46 G HA3 -0.466 3.615 3.960 0.202 0.000 0.254 46 G C -0.429 174.662 174.900 0.319 0.000 0.988 46 G CA -0.038 45.218 45.100 0.261 0.000 0.625 46 G HN 0.539 8.851 8.290 0.037 0.000 0.527 47 D N 1.675 122.208 120.400 0.222 0.000 2.332 47 D HA 0.374 5.118 4.640 0.173 0.000 0.252 47 D C -1.159 175.302 176.300 0.270 0.000 1.050 47 D CA -0.697 53.421 54.000 0.197 0.000 0.970 47 D CB 1.794 42.663 40.800 0.114 0.000 1.141 47 D HN -0.283 8.101 8.370 0.164 0.084 0.485 48 T N 1.323 115.981 114.554 0.174 0.000 2.863 48 T HA 0.878 5.574 4.350 0.211 -0.219 0.285 48 T C -0.741 174.009 174.700 0.084 0.000 1.009 48 T CA -1.080 61.108 62.100 0.147 0.000 0.989 48 T CB 2.974 71.873 68.868 0.052 0.000 1.004 48 T HN -0.020 8.292 8.240 0.120 0.000 0.455 49 T N 5.125 119.724 114.554 0.076 0.000 2.909 49 T HA 0.280 4.656 4.350 0.042 0.000 0.299 49 T C -2.426 172.298 174.700 0.040 0.000 1.073 49 T CA -1.119 61.011 62.100 0.051 0.000 0.999 49 T CB 1.352 70.252 68.868 0.054 0.000 1.098 49 T HN 0.740 9.034 8.240 0.090 0.000 0.477 50 L N 7.174 128.415 121.223 0.029 0.000 2.255 50 L HA 0.393 4.892 4.340 0.022 -0.146 0.289 50 L C -1.515 175.370 176.870 0.025 0.000 1.046 50 L CA -1.214 53.640 54.840 0.024 0.000 0.816 50 L CB 0.751 42.821 42.059 0.019 0.000 1.197 50 L HN 0.373 8.620 8.230 0.028 0.000 0.427 51 V N 9.354 129.282 119.914 0.023 0.000 2.370 51 V HA 0.407 4.540 4.120 0.022 0.000 0.279 51 V C -2.114 173.994 176.094 0.024 0.000 1.029 51 V CA -2.900 59.412 62.300 0.020 0.000 0.870 51 V CB 2.132 33.961 31.823 0.009 0.000 0.984 51 V HN 0.823 9.025 8.190 0.020 0.000 0.451 52 P HA 0.296 4.747 4.420 0.052 0.000 0.274 52 P C 0.193 177.522 177.300 0.049 0.000 1.237 52 P CA -0.462 62.667 63.100 0.048 0.000 0.793 52 P CB 0.962 32.696 31.700 0.058 0.000 0.977 53 T N -3.214 111.383 114.554 0.070 0.000 2.990 53 T HA 0.307 4.849 4.350 0.066 -0.152 0.250 53 T C 1.123 175.919 174.700 0.160 0.000 1.041 53 T CA -0.821 61.334 62.100 0.092 0.000 1.010 53 T CB 2.059 70.976 68.868 0.081 0.000 1.003 53 T HN -0.161 8.215 8.240 0.074 -0.091 0.499 54 G N 1.977 110.855 108.800 0.130 0.000 2.148 54 G HA2 -0.334 3.725 3.960 0.095 0.000 0.254 54 G HA3 -0.334 3.719 3.960 0.156 0.000 0.254 54 G C -1.874 173.084 174.900 0.096 0.000 0.981 54 G CA 1.095 46.268 45.100 0.122 0.000 0.670 54 G HN 0.276 8.934 8.290 0.106 -0.305 0.528 55 L N -6.051 115.230 121.223 0.096 0.000 2.393 55 L HA 0.985 5.516 4.340 0.071 -0.149 0.260 55 L C -2.307 174.612 176.870 0.082 0.000 1.002 55 L CA -1.894 52.997 54.840 0.085 0.000 0.818 55 L CB 3.040 45.157 42.059 0.096 0.000 1.369 55 L HN -0.905 7.344 8.230 0.101 0.042 0.412 56 A N -0.807 122.055 122.820 0.069 0.000 2.435 56 A HA 0.720 5.095 4.320 0.092 0.000 0.304 56 A C -2.063 175.574 177.584 0.089 0.000 1.064 56 A CA -1.628 50.448 52.037 0.065 0.000 0.727 56 A CB 3.503 22.501 19.000 -0.004 0.000 1.284 56 A HN 0.545 8.731 8.150 0.060 0.000 0.415 57 I N -4.074 116.573 120.570 0.129 0.000 2.957 57 I HA 0.907 5.315 4.170 0.140 -0.155 0.310 57 I C -1.981 174.259 176.117 0.204 0.000 1.063 57 I CA -2.662 58.738 61.300 0.167 0.000 1.033 57 I CB 4.039 42.175 38.000 0.227 0.000 1.230 57 I HN 0.442 8.740 8.210 0.145 0.000 0.447 58 H N 3.433 122.542 119.070 0.065 0.000 3.036 58 H HA 0.482 5.226 4.556 0.059 -0.152 0.295 58 H C -0.300 175.070 175.328 0.069 0.000 1.124 58 H CA -1.989 54.089 56.048 0.051 0.000 1.507 58 H CB 2.712 32.480 29.762 0.010 0.000 1.591 58 H HN -0.101 8.298 8.280 0.197 0.000 0.510 59 I N 5.307 125.915 120.570 0.064 0.000 2.179 59 I HA -0.560 3.610 4.170 -0.001 0.000 0.242 59 I C 0.742 176.736 176.117 -0.205 0.000 1.088 59 I CA 3.541 64.837 61.300 -0.007 0.000 1.357 59 I CB 0.315 38.404 38.000 0.147 0.000 1.051 59 I HN 0.752 9.088 8.210 0.210 0.000 0.409 60 A N -3.830 118.791 122.820 -0.332 0.000 2.624 60 A HA -0.415 3.757 4.320 -0.347 -0.060 0.235 60 A C -0.791 176.723 177.584 -0.118 0.000 0.588 60 A CA 1.756 53.554 52.037 -0.399 0.000 1.172 60 A CB -1.924 16.717 19.000 -0.598 0.000 1.370 60 A HN -0.255 7.784 8.150 -0.185 0.000 0.695 61 D N 0.631 120.984 120.400 -0.078 0.000 2.338 61 D HA 0.193 4.814 4.640 -0.032 0.000 0.255 61 D C -1.111 175.191 176.300 0.003 0.000 1.237 61 D CA -2.669 51.313 54.000 -0.031 0.000 0.883 61 D CB 0.283 41.064 40.800 -0.031 0.000 1.087 61 D HN -0.476 7.728 8.370 -0.094 0.110 0.485 62 P HA 0.040 4.479 4.420 0.033 0.000 0.242 62 P C -0.276 177.035 177.300 0.018 0.000 1.197 62 P CA 0.587 63.700 63.100 0.021 0.000 0.765 62 P CB 0.324 32.034 31.700 0.016 0.000 0.936 63 S N -3.022 112.686 115.700 0.014 0.000 2.605 63 S HA 0.029 4.630 4.470 0.012 -0.125 0.217 63 S C -0.886 173.731 174.600 0.029 0.000 0.958 63 S CA 0.142 58.350 58.200 0.015 0.000 0.919 63 S CB 1.021 64.225 63.200 0.006 0.000 0.780 63 S HN -0.191 8.363 8.310 0.009 -0.238 0.507 64 L N 0.469 121.719 121.223 0.046 0.000 2.388 64 L HA 0.478 5.009 4.340 0.082 -0.142 0.264 64 L C -2.168 174.765 176.870 0.105 0.000 0.998 64 L CA -0.615 54.275 54.840 0.084 0.000 0.817 64 L CB 4.438 46.555 42.059 0.097 0.000 1.338 64 L HN -0.690 7.492 8.230 0.042 0.074 0.414 65 A N -0.601 122.292 122.820 0.122 0.000 2.532 65 A HA 0.623 5.084 4.320 0.115 -0.072 0.290 65 A C -2.825 174.805 177.584 0.078 0.000 1.143 65 A CA -1.541 50.554 52.037 0.097 0.000 0.728 65 A CB 4.386 23.412 19.000 0.043 0.000 1.317 65 A HN 0.349 8.573 8.150 0.124 0.000 0.414 66 A N -1.777 121.018 122.820 -0.042 0.000 2.340 66 A HA 1.089 5.373 4.320 -0.356 -0.178 0.331 66 A C -1.776 175.696 177.584 -0.187 0.000 1.140 66 A CA -2.452 49.411 52.037 -0.289 0.000 0.801 66 A CB 3.161 21.804 19.000 -0.594 0.000 1.234 66 A HN 0.218 8.363 8.150 -0.008 0.000 0.469 67 M N 1.401 120.878 119.600 -0.205 0.000 2.253 67 M HA 0.724 5.525 4.480 -0.109 -0.386 0.314 67 M C -1.072 175.147 176.300 -0.134 0.000 1.019 67 M CA -1.265 53.959 55.300 -0.127 0.000 0.932 67 M CB 4.385 36.940 32.600 -0.075 0.000 1.606 67 M HN 0.565 8.697 8.290 -0.263 0.000 0.430 68 M N 3.129 122.666 119.600 -0.104 0.000 2.188 68 M HA 0.652 5.269 4.480 -0.093 -0.193 0.357 68 M C -1.095 175.174 176.300 -0.051 0.000 1.204 68 M CA -1.269 53.982 55.300 -0.082 0.000 1.095 68 M CB 0.684 33.241 32.600 -0.071 0.000 1.604 68 M HN 0.446 8.459 8.290 -0.097 0.218 0.464 69 L N 3.090 124.288 121.223 -0.041 0.000 2.333 69 L HA 0.708 5.039 4.340 -0.016 0.000 0.263 69 L C -2.502 174.356 176.870 -0.019 0.000 1.014 69 L CA -3.362 51.465 54.840 -0.022 0.000 0.820 69 L CB 2.291 44.340 42.059 -0.018 0.000 1.352 69 L HN 0.814 9.017 8.230 -0.046 0.000 0.421 70 P HA -0.055 4.348 4.420 -0.029 0.000 0.270 70 P C -1.140 176.149 177.300 -0.019 0.000 1.223 70 P CA -0.339 62.748 63.100 -0.021 0.000 0.785 70 P CB 0.513 32.201 31.700 -0.020 0.000 0.923 71 R N 1.789 122.273 120.500 -0.027 0.000 2.594 71 R HA -0.046 4.291 4.340 -0.006 0.000 0.272 71 R C 1.566 177.866 176.300 -0.000 0.000 1.074 71 R CA 0.739 56.832 56.100 -0.012 0.000 1.105 71 R CB 0.387 30.678 30.300 -0.014 0.000 1.008 71 R HN 0.385 8.631 8.270 -0.039 0.000 0.472 72 S N 4.440 120.148 115.700 0.013 0.000 2.355 72 S HA -0.251 4.231 4.470 0.019 0.000 0.222 72 S C 2.092 176.726 174.600 0.055 0.000 1.031 72 S CA 4.354 62.569 58.200 0.024 0.000 0.993 72 S CB -0.285 62.924 63.200 0.014 0.000 0.859 72 S HN 0.716 9.034 8.310 0.014 0.000 0.453 73 G N 1.643 110.482 108.800 0.065 0.000 2.404 73 G HA2 -0.139 3.897 3.960 0.127 0.000 0.215 73 G HA3 -0.139 3.889 3.960 0.114 0.000 0.215 73 G C 1.606 176.585 174.900 0.131 0.000 1.174 73 G CA 1.957 47.123 45.100 0.110 0.000 0.780 73 G HN 0.138 8.459 8.290 0.051 0.000 0.537 74 L N 1.956 123.233 121.223 0.090 0.000 2.013 74 L HA -0.412 4.018 4.340 0.151 0.000 0.212 74 L C 2.818 179.668 176.870 -0.033 0.000 1.073 74 L CA 2.281 57.140 54.840 0.031 0.000 0.753 74 L CB -0.528 41.461 42.059 -0.116 0.000 0.890 74 L HN -0.151 8.115 8.230 0.061 0.000 0.432 75 G N -2.432 106.347 108.800 -0.034 0.000 2.414 75 G HA2 -0.369 3.620 3.960 -0.118 0.000 0.215 75 G HA3 -0.369 3.567 3.960 -0.040 0.000 0.215 75 G C 0.842 175.712 174.900 -0.051 0.000 1.188 75 G CA 2.035 47.097 45.100 -0.062 0.000 0.783 75 G HN -0.118 8.157 8.290 -0.013 0.007 0.537 76 H N 2.790 121.815 119.070 -0.074 0.000 2.326 76 H HA -0.204 4.302 4.556 -0.084 0.000 0.301 76 H C 2.134 177.389 175.328 -0.121 0.000 1.081 76 H CA 3.111 59.109 56.048 -0.083 0.000 1.334 76 H CB 0.261 29.987 29.762 -0.060 0.000 1.385 76 H HN -0.232 8.121 8.280 0.121 0.000 0.504 77 K N -3.386 116.826 120.400 -0.313 0.000 2.186 77 K HA -0.166 3.787 4.320 -0.612 0.000 0.202 77 K C 1.396 177.609 176.600 -0.645 0.000 1.052 77 K CA 1.773 57.749 56.287 -0.518 0.000 0.965 77 K CB 0.392 32.645 32.500 -0.411 0.000 0.746 77 K HN -0.207 7.989 8.250 -0.091 0.000 0.457 78 H N -5.088 113.897 119.070 -0.142 0.000 3.058 78 H HA 0.241 4.756 4.556 -0.068 0.000 0.266 78 H C -0.118 175.081 175.328 -0.214 0.000 1.135 78 H CA -0.292 55.681 56.048 -0.124 0.000 1.174 78 H CB 2.736 32.443 29.762 -0.093 0.000 1.581 78 H HN -0.641 7.546 8.280 -0.156 0.000 0.553 79 G N 0.191 108.885 108.800 -0.176 0.000 2.225 79 G HA2 -0.368 3.530 3.960 -0.263 0.000 0.267 79 G HA3 -0.368 3.439 3.960 -0.255 0.000 0.267 79 G C -1.370 173.330 174.900 -0.333 0.000 1.024 79 G CA 0.751 45.697 45.100 -0.256 0.000 0.784 79 G HN -0.330 7.851 8.290 -0.182 0.000 0.507 80 I N 0.110 120.485 120.570 -0.324 0.000 2.330 80 I HA 0.443 4.527 4.170 -0.381 -0.143 0.286 80 I C -0.026 175.939 176.117 -0.254 0.000 1.025 80 I CA -2.023 59.044 61.300 -0.388 0.000 1.197 80 I CB -1.127 36.461 38.000 -0.687 0.000 1.358 80 I HN -0.524 7.498 8.210 -0.266 0.028 0.467 81 V N 1.571 121.365 119.914 -0.199 0.000 3.204 81 V HA 0.591 4.667 4.120 -0.074 0.000 0.308 81 V C -2.127 173.994 176.094 0.044 0.000 1.324 81 V CA -3.450 58.803 62.300 -0.077 0.000 1.042 81 V CB 3.084 34.859 31.823 -0.080 0.000 1.167 81 V HN 0.489 8.539 8.190 -0.234 0.000 0.478 82 L N -1.930 119.366 121.223 0.121 0.000 2.309 82 L HA 0.664 5.300 4.340 0.110 -0.231 0.282 82 L C 1.996 179.013 176.870 0.245 0.000 1.036 82 L CA -1.373 53.548 54.840 0.135 0.000 0.806 82 L CB 1.530 43.627 42.059 0.063 0.000 1.220 82 L HN 0.161 8.461 8.230 0.116 0.000 0.429 83 G N 4.921 113.824 108.800 0.172 0.000 2.443 83 G HA2 -0.245 3.722 3.960 0.012 0.000 0.219 83 G HA3 -0.245 3.700 3.960 -0.025 0.000 0.219 83 G C 0.103 174.950 174.900 -0.088 0.000 1.131 83 G CA 1.690 46.804 45.100 0.024 0.000 0.775 83 G HN 0.597 8.844 8.290 0.134 0.123 0.547 84 N N -1.076 117.606 118.700 -0.031 0.000 2.270 84 N HA 0.088 4.780 4.740 -0.080 0.000 0.198 84 N C 0.259 175.761 175.510 -0.014 0.000 1.117 84 N CA -1.119 51.902 53.050 -0.048 0.000 0.845 84 N CB -0.386 38.070 38.487 -0.050 0.000 0.980 84 N HN -0.192 8.164 8.380 -0.002 0.024 0.486 85 L N -5.381 115.864 121.223 0.037 0.000 3.370 85 L HA -0.472 4.023 4.340 0.114 -0.086 0.308 85 L C -1.499 175.390 176.870 0.031 0.000 4.222 85 L CA 2.924 57.803 54.840 0.064 0.000 1.163 85 L CB -1.524 40.567 42.059 0.053 0.000 3.373 85 L HN -0.323 7.741 8.230 0.063 0.204 0.809 86 V N -1.635 118.282 119.914 0.004 0.000 2.577 86 V HA 0.461 4.748 4.120 -0.013 -0.175 0.303 86 V C 0.127 176.202 176.094 -0.031 0.000 1.042 86 V CA -1.706 60.587 62.300 -0.013 0.000 0.872 86 V CB 2.362 34.177 31.823 -0.013 0.000 0.998 86 V HN -0.583 7.539 8.190 -0.001 0.068 0.423 87 G N 6.358 115.131 108.800 -0.045 0.000 2.395 87 G HA2 0.200 4.119 3.960 -0.067 0.000 0.283 87 G HA3 0.200 4.116 3.960 -0.074 0.000 0.283 87 G C -2.361 172.493 174.900 -0.076 0.000 1.178 87 G CA -1.028 44.032 45.100 -0.067 0.000 0.837 87 G HN 0.289 8.554 8.290 -0.042 0.000 0.518 88 L N 4.697 125.870 121.223 -0.084 0.000 2.333 88 L HA 0.596 5.039 4.340 -0.073 -0.147 0.280 88 L C -1.011 175.796 176.870 -0.105 0.000 1.004 88 L CA -1.041 53.752 54.840 -0.078 0.000 0.820 88 L CB 2.817 44.844 42.059 -0.055 0.000 1.247 88 L HN 0.211 8.393 8.230 -0.080 0.000 0.416 89 I N 7.691 128.210 120.570 -0.085 0.000 2.354 89 I HA 0.194 4.286 4.170 -0.130 0.000 0.286 89 I C -1.229 174.904 176.117 0.028 0.000 1.007 89 I CA -2.456 58.809 61.300 -0.059 0.000 1.167 89 I CB 0.169 38.155 38.000 -0.023 0.000 1.320 89 I HN 0.820 8.983 8.210 -0.077 0.000 0.458 90 D N 7.372 127.806 120.400 0.057 0.000 2.357 90 D HA 0.152 4.835 4.640 0.071 0.000 0.242 90 D C 1.355 177.755 176.300 0.166 0.000 1.153 90 D CA -0.083 53.976 54.000 0.098 0.000 0.918 90 D CB 1.164 42.024 40.800 0.100 0.000 1.181 90 D HN 0.465 8.849 8.370 0.022 0.000 0.435 91 S N 0.811 116.593 115.700 0.137 0.000 2.442 91 S HA -0.259 4.304 4.470 0.155 0.000 0.236 91 S C 0.798 175.532 174.600 0.224 0.000 1.007 91 S CA 3.224 61.513 58.200 0.148 0.000 0.965 91 S CB -0.331 62.922 63.200 0.087 0.000 0.773 91 S HN 0.560 8.934 8.310 0.107 0.000 0.504 92 D N -0.592 119.939 120.400 0.217 0.000 2.339 92 D HA 0.030 4.852 4.640 0.304 0.000 0.217 92 D C -0.915 175.499 176.300 0.190 0.000 1.050 92 D CA -0.935 53.201 54.000 0.228 0.000 0.856 92 D CB -0.382 40.506 40.800 0.148 0.000 0.922 92 D HN 0.200 9.098 8.370 0.177 -0.422 0.518 93 Y N 1.422 121.786 120.300 0.107 0.000 2.442 93 Y HA -0.250 4.316 4.550 0.027 0.000 0.330 93 Y C -0.687 175.248 175.900 0.058 0.000 1.129 93 Y CA 1.503 59.639 58.100 0.060 0.000 1.365 93 Y CB 0.964 39.458 38.460 0.056 0.000 1.233 93 Y HN -0.823 7.523 8.280 0.345 0.140 0.529 94 Q N 4.858 124.247 119.800 -0.684 0.000 2.093 94 Q HA 0.246 4.574 4.340 -0.346 -0.195 0.217 94 Q C -1.039 174.587 176.000 -0.623 0.000 0.785 94 Q CA -1.055 54.438 55.803 -0.518 0.000 1.038 94 Q CB 2.016 30.495 28.738 -0.432 0.000 1.190 94 Q HN 0.054 7.834 8.270 -0.818 0.000 0.468 95 G N -1.467 106.598 108.800 -1.225 0.000 2.588 95 G HA2 -0.084 3.659 3.960 -0.362 0.000 0.281 95 G HA3 -0.084 3.527 3.960 -0.581 0.000 0.281 95 G C -1.690 173.076 174.900 -0.222 0.000 1.236 95 G CA -1.413 43.308 45.100 -0.633 0.000 0.969 95 G HN -0.423 6.513 8.290 -2.257 0.000 0.504 96 Q N -0.822 118.987 119.800 0.016 0.000 2.361 96 Q HA -0.186 4.344 4.340 0.076 -0.145 0.276 96 Q C 0.579 176.726 176.000 0.245 0.000 1.022 96 Q CA 0.657 56.523 55.803 0.105 0.000 0.898 96 Q CB 0.802 29.591 28.738 0.085 0.000 1.246 96 Q HN 0.040 8.316 8.270 0.010 0.000 0.410 97 L N 6.631 127.974 121.223 0.201 0.000 2.361 97 L HA 0.060 4.531 4.340 0.217 0.000 0.278 97 L C -1.582 175.349 176.870 0.103 0.000 1.113 97 L CA 0.459 55.403 54.840 0.173 0.000 0.849 97 L CB -0.115 42.021 42.059 0.128 0.000 1.155 97 L HN 0.277 8.602 8.230 0.159 0.000 0.452 98 M N 1.342 120.985 119.600 0.072 0.000 2.456 98 M HA 0.369 5.006 4.480 0.046 -0.129 0.324 98 M C -0.760 175.546 176.300 0.011 0.000 1.124 98 M CA -3.062 52.264 55.300 0.042 0.000 0.959 98 M CB 2.403 35.027 32.600 0.041 0.000 1.692 98 M HN 0.049 8.377 8.290 0.064 0.000 0.444 99 I N 3.040 123.615 120.570 0.009 0.000 2.362 99 I HA 0.297 4.461 4.170 -0.009 0.000 0.289 99 I C -0.569 175.552 176.117 0.007 0.000 0.994 99 I CA -3.527 57.772 61.300 -0.001 0.000 1.158 99 I CB 0.081 38.077 38.000 -0.006 0.000 1.315 99 I HN 0.553 8.772 8.210 0.016 0.000 0.451 100 S N 7.483 123.186 115.700 0.006 0.000 2.405 100 S HA 0.100 4.697 4.470 0.021 -0.114 0.291 100 S C -0.261 174.370 174.600 0.052 0.000 1.137 100 S CA -0.507 57.705 58.200 0.021 0.000 1.061 100 S CB -0.174 63.029 63.200 0.004 0.000 1.001 100 S HN 0.651 8.959 8.310 -0.004 0.000 0.507 101 V N 10.091 130.042 119.914 0.062 0.000 2.394 101 V HA 0.376 4.708 4.120 0.067 -0.172 0.282 101 V C -1.767 174.423 176.094 0.160 0.000 1.031 101 V CA -1.146 61.197 62.300 0.073 0.000 0.881 101 V CB 1.141 32.979 31.823 0.025 0.000 0.982 101 V HN 0.654 8.875 8.190 0.053 0.000 0.451 102 W N 9.384 130.653 121.300 -0.052 0.000 2.656 102 W HA 0.521 5.343 4.660 -0.030 -0.180 0.327 102 W C -2.589 173.896 176.519 -0.057 0.000 1.041 102 W CA -2.568 54.752 57.345 -0.042 0.000 1.229 102 W CB 4.020 33.459 29.460 -0.035 0.000 1.397 102 W HN 0.780 9.077 8.180 0.195 0.000 0.479 103 N N 7.128 125.697 118.700 -0.218 0.000 2.521 103 N HA 0.380 5.045 4.740 -0.414 -0.174 0.236 103 N C 0.124 175.166 175.510 -0.780 0.000 1.067 103 N CA -1.075 51.737 53.050 -0.396 0.000 0.939 103 N CB 0.614 39.028 38.487 -0.123 0.000 1.201 103 N HN 0.179 8.602 8.380 0.071 0.000 0.511 104 R N 4.954 124.787 120.500 -1.112 0.000 2.310 104 R HA 0.202 3.770 4.340 -1.287 0.000 0.202 104 R C -0.070 175.939 176.300 -0.485 0.000 0.933 104 R CA 0.152 55.547 56.100 -1.174 0.000 1.054 104 R CB -0.004 29.437 30.300 -1.431 0.000 0.985 104 R HN 0.371 8.072 8.270 -0.948 0.000 0.489 105 G N 0.693 109.293 108.800 -0.333 0.000 3.008 105 G HA2 0.210 4.065 3.960 -0.175 0.000 0.181 105 G HA3 0.210 4.064 3.960 -0.177 0.000 0.181 105 G C -1.695 173.141 174.900 -0.107 0.000 1.309 105 G CA -0.840 44.148 45.100 -0.187 0.000 1.009 105 G HN -0.499 7.756 8.290 -0.356 -0.178 0.584 106 Q N -2.535 117.223 119.800 -0.070 0.000 2.189 106 Q HA 0.122 4.446 4.340 -0.027 0.000 0.223 106 Q C -1.055 174.938 176.000 -0.013 0.000 0.828 106 Q CA 0.022 55.805 55.803 -0.034 0.000 0.967 106 Q CB 0.998 29.718 28.738 -0.031 0.000 1.139 106 Q HN 0.213 8.437 8.270 -0.077 0.000 0.497 107 D N -0.556 119.843 120.400 -0.002 0.000 2.375 107 D HA 0.201 4.856 4.640 0.025 0.000 0.247 107 D C -0.821 175.518 176.300 0.066 0.000 1.061 107 D CA -0.597 53.423 54.000 0.033 0.000 0.834 107 D CB 2.050 42.882 40.800 0.053 0.000 1.247 107 D HN -0.122 8.239 8.370 -0.016 0.000 0.489 108 S N 1.966 117.703 115.700 0.061 0.000 2.563 108 S HA -0.031 4.657 4.470 0.086 -0.166 0.284 108 S C -0.683 174.001 174.600 0.139 0.000 1.331 108 S CA 1.383 59.631 58.200 0.080 0.000 1.047 108 S CB 0.763 63.988 63.200 0.042 0.000 0.859 108 S HN 0.266 8.601 8.310 0.043 0.000 0.514 109 F N 5.485 125.421 119.950 -0.023 0.000 2.574 109 F HA 0.231 4.734 4.527 -0.040 0.000 0.313 109 F C -2.297 173.479 175.800 -0.040 0.000 1.130 109 F CA -0.463 57.514 58.000 -0.038 0.000 0.936 109 F CB 4.464 43.435 39.000 -0.048 0.000 1.219 109 F HN 0.212 8.632 8.300 0.199 0.000 0.445 110 T N 8.176 122.482 114.554 -0.412 0.000 2.758 110 T HA 0.355 4.862 4.350 -0.035 -0.178 0.285 110 T C -0.870 173.682 174.700 -0.247 0.000 0.981 110 T CA -0.240 61.732 62.100 -0.213 0.000 0.965 110 T CB 1.124 69.875 68.868 -0.195 0.000 0.927 110 T HN 0.165 7.956 8.240 -0.748 0.000 0.448 111 I N 8.300 128.903 120.570 0.054 0.000 2.379 111 I HA -0.144 4.289 4.170 0.196 -0.146 0.290 111 I C -0.792 175.322 176.117 -0.006 0.000 1.063 111 I CA 0.382 61.748 61.300 0.111 0.000 1.351 111 I CB -0.160 37.921 38.000 0.136 0.000 1.410 111 I HN 0.729 8.997 8.210 0.098 0.000 0.505 112 Q N 7.644 127.420 119.800 -0.039 0.000 2.259 112 Q HA 0.346 4.656 4.340 -0.050 0.000 0.246 112 Q C -1.907 174.064 176.000 -0.048 0.000 0.920 112 Q CA -3.101 52.671 55.803 -0.053 0.000 0.895 112 Q CB -0.283 28.414 28.738 -0.068 0.000 1.220 112 Q HN 0.228 8.803 8.270 -0.033 -0.325 0.439 113 P HA -0.444 3.945 4.420 -0.052 0.000 0.262 113 P C 0.310 177.556 177.300 -0.090 0.000 1.182 113 P CA 1.355 64.432 63.100 -0.038 0.000 0.761 113 P CB -0.093 31.622 31.700 0.025 0.000 0.795 114 G N 4.434 113.067 108.800 -0.278 0.000 2.199 114 G HA2 -0.550 2.785 3.960 -1.145 0.000 0.254 114 G HA3 -0.550 3.255 3.960 -0.258 0.000 0.254 114 G C -0.810 173.885 174.900 -0.341 0.000 0.982 114 G CA -0.104 44.694 45.100 -0.503 0.000 0.632 114 G HN 0.767 8.864 8.290 -0.322 0.000 0.529 115 E N 1.171 121.252 120.200 -0.198 0.000 2.360 115 E HA -0.114 4.183 4.350 -0.090 0.000 0.269 115 E C -0.438 176.089 176.600 -0.122 0.000 1.022 115 E CA -0.976 55.358 56.400 -0.109 0.000 0.887 115 E CB 1.261 30.937 29.700 -0.040 0.000 0.990 115 E HN -0.506 7.680 8.360 -0.174 0.069 0.426 116 R N 4.516 124.967 120.500 -0.080 0.000 2.421 116 R HA -0.099 4.355 4.340 -0.090 -0.168 0.305 116 R C 0.734 177.008 176.300 -0.044 0.000 1.039 116 R CA 1.644 57.705 56.100 -0.066 0.000 1.003 116 R CB -0.225 30.053 30.300 -0.037 0.000 0.959 116 R HN 0.559 8.792 8.270 -0.062 0.000 0.427 117 I N -3.323 117.214 120.570 -0.054 0.000 4.526 117 I HA 0.364 4.502 4.170 -0.054 0.000 0.330 117 I C -1.567 174.518 176.117 -0.054 0.000 1.323 117 I CA -0.936 60.332 61.300 -0.052 0.000 1.218 117 I CB 1.775 39.748 38.000 -0.046 0.000 1.233 117 I HN 0.388 8.559 8.210 -0.064 0.000 0.430 118 A N -1.368 121.425 122.820 -0.045 0.000 2.581 118 A HA 0.469 4.766 4.320 -0.038 0.000 0.290 118 A C -2.992 174.571 177.584 -0.035 0.000 1.119 118 A CA -0.584 51.430 52.037 -0.039 0.000 0.670 118 A CB 3.025 22.004 19.000 -0.036 0.000 1.280 118 A HN -0.869 7.254 8.150 -0.046 0.000 0.425 119 Q N -3.239 116.540 119.800 -0.034 0.000 2.484 119 Q HA 0.961 5.460 4.340 -0.035 -0.180 0.285 119 Q C -1.981 173.987 176.000 -0.054 0.000 1.097 119 Q CA -2.275 53.508 55.803 -0.034 0.000 0.802 119 Q CB 4.546 33.275 28.738 -0.014 0.000 1.444 119 Q HN 0.533 8.783 8.270 -0.033 0.000 0.429 120 M N 1.919 121.478 119.600 -0.068 0.000 2.386 120 M HA 0.848 5.445 4.480 -0.147 -0.206 0.293 120 M C -2.127 174.095 176.300 -0.129 0.000 1.120 120 M CA -0.990 54.224 55.300 -0.142 0.000 0.909 120 M CB 4.607 37.091 32.600 -0.194 0.000 1.661 120 M HN 0.341 8.600 8.290 -0.051 0.000 0.452 121 I N -1.572 118.890 120.570 -0.178 0.000 2.693 121 I HA 0.631 4.844 4.170 0.073 0.000 0.303 121 I C -2.352 173.608 176.117 -0.263 0.000 1.025 121 I CA -2.103 59.154 61.300 -0.072 0.000 1.086 121 I CB 3.543 41.548 38.000 0.008 0.000 1.268 121 I HN 0.496 8.585 8.210 -0.202 0.000 0.440 122 F N 2.986 122.986 119.950 0.083 0.000 2.426 122 F HA 0.793 5.527 4.527 0.054 -0.175 0.348 122 F C 0.130 175.953 175.800 0.038 0.000 1.124 122 F CA -1.521 56.516 58.000 0.061 0.000 1.008 122 F CB 1.500 40.544 39.000 0.073 0.000 1.139 122 F HN 0.216 8.715 8.300 0.331 0.000 0.452 123 V N -0.350 119.661 119.914 0.161 0.000 2.735 123 V HA 0.692 4.870 4.120 0.097 0.000 0.310 123 V C -2.880 173.264 176.094 0.085 0.000 1.061 123 V CA -4.564 57.794 62.300 0.096 0.000 0.913 123 V CB 2.623 34.474 31.823 0.048 0.000 1.005 123 V HN 0.722 8.998 8.190 0.143 0.000 0.428 124 P HA 0.286 4.924 4.420 0.047 -0.189 0.269 124 P C -1.303 176.015 177.300 0.030 0.000 1.209 124 P CA -0.422 62.703 63.100 0.042 0.000 0.776 124 P CB 0.389 32.105 31.700 0.026 0.000 0.876 125 V N -1.089 118.840 119.914 0.025 0.000 3.040 125 V HA 0.394 4.520 4.120 0.010 0.000 0.312 125 V C -1.332 174.764 176.094 0.003 0.000 1.115 125 V CA -2.059 60.249 62.300 0.014 0.000 0.998 125 V CB 3.260 35.093 31.823 0.016 0.000 1.042 125 V HN -0.032 8.067 8.190 0.028 0.108 0.433 126 V N 2.378 122.287 119.914 -0.008 0.000 2.628 126 V HA 0.298 4.406 4.120 -0.019 0.000 0.306 126 V C -0.132 175.938 176.094 -0.039 0.000 1.045 126 V CA -0.932 61.355 62.300 -0.022 0.000 0.905 126 V CB 1.805 33.614 31.823 -0.024 0.000 0.997 126 V HN 0.016 8.202 8.190 -0.008 0.000 0.436 127 Q N 4.808 124.577 119.800 -0.052 0.000 2.274 127 Q HA 0.130 4.418 4.340 -0.086 0.000 0.256 127 Q C -0.681 175.235 176.000 -0.140 0.000 0.927 127 Q CA -0.776 54.975 55.803 -0.086 0.000 0.939 127 Q CB 0.779 29.475 28.738 -0.070 0.000 1.201 127 Q HN 0.244 8.488 8.270 -0.043 0.000 0.426 128 A N 4.761 127.443 122.820 -0.229 0.000 2.477 128 A HA -0.004 4.166 4.320 -0.250 0.000 0.246 128 A C -0.748 176.583 177.584 -0.420 0.000 1.078 128 A CA 0.174 51.989 52.037 -0.368 0.000 0.770 128 A CB 0.607 19.206 19.000 -0.669 0.000 1.011 128 A HN 0.322 8.341 8.150 -0.219 0.000 0.494 129 E N 2.997 123.022 120.200 -0.292 0.000 2.073 129 E HA 0.085 4.303 4.350 -0.220 0.000 0.269 129 E C -0.927 175.595 176.600 -0.129 0.000 0.917 129 E CA -0.775 55.507 56.400 -0.198 0.000 0.757 129 E CB 0.779 30.431 29.700 -0.080 0.000 1.111 129 E HN 0.229 8.460 8.360 -0.214 0.000 0.410 130 F N 2.768 122.733 119.950 0.025 0.000 2.471 130 F HA -0.054 4.496 4.527 0.038 0.000 0.353 130 F C 0.239 176.059 175.800 0.033 0.000 1.113 130 F CA -0.160 57.860 58.000 0.033 0.000 1.262 130 F CB 0.847 39.867 39.000 0.033 0.000 1.146 130 F HN 0.108 8.310 8.300 -0.164 0.000 0.578 131 N N 3.195 122.055 118.700 0.266 0.000 2.518 131 N HA 0.066 4.883 4.740 0.129 0.000 0.254 131 N C -0.800 174.791 175.510 0.135 0.000 0.979 131 N CA -0.400 52.744 53.050 0.156 0.000 0.930 131 N CB 0.946 39.507 38.487 0.124 0.000 1.152 131 N HN 0.146 8.717 8.380 0.318 0.000 0.505 132 L N 5.526 126.801 121.223 0.087 0.000 2.418 132 L HA 0.181 4.533 4.340 0.020 0.000 0.274 132 L C -0.569 176.310 176.870 0.015 0.000 1.135 132 L CA 0.336 55.196 54.840 0.033 0.000 0.870 132 L CB 0.496 42.561 42.059 0.010 0.000 1.154 132 L HN 0.192 8.473 8.230 0.086 0.000 0.462 133 V N 2.324 122.226 119.914 -0.019 0.000 3.001 133 V HA 0.384 4.486 4.120 -0.030 0.000 0.314 133 V C -0.783 175.226 176.094 -0.142 0.000 1.099 133 V CA -1.145 61.123 62.300 -0.053 0.000 0.989 133 V CB 2.866 34.681 31.823 -0.013 0.000 1.040 133 V HN -0.114 8.058 8.190 -0.031 0.000 0.434 134 E N 0.888 121.009 120.200 -0.132 0.000 2.501 134 E HA 0.187 4.433 4.350 -0.174 0.000 0.201 134 E C -1.428 175.054 176.600 -0.197 0.000 1.016 134 E CA 0.486 56.792 56.400 -0.157 0.000 0.920 134 E CB 0.484 30.126 29.700 -0.095 0.000 1.023 134 E HN 0.492 8.796 8.360 -0.094 0.000 0.474 135 D N -1.602 118.660 120.400 -0.230 0.000 2.787 135 D HA 0.088 4.532 4.640 -0.325 0.000 0.215 135 D C -1.552 174.652 176.300 -0.159 0.000 1.246 135 D CA -0.643 53.226 54.000 -0.219 0.000 0.798 135 D CB 0.937 41.687 40.800 -0.083 0.000 1.649 135 D HN -0.319 7.942 8.370 -0.181 0.000 0.507 136 F N 0.000 119.950 119.950 -0.001 0.000 2.286 136 F HA 0.000 4.530 4.527 0.005 0.000 0.279 136 F CA 0.000 58.002 58.000 0.003 0.000 1.383 136 F CB 0.000 39.002 39.000 0.003 0.000 1.145 136 F HN 0.000 8.201 8.300 -0.164 0.000 0.574