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 2jqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHTMPAHTP PAQTAPAAQK AGAQALPVTV QGATVAAVPP SIRDTAAYMT DATA SEQUENCE LTNKSDQPIK LVGAATPLAT SPMLMTTTHS GGMAGMKMVP WLTIPARGTL DATA SEQUENCE TLQRDGDHVM LMGLKRPLKV GETVNITLKA TDGRTLNVAA TVKKNIEGR 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 4.456 4.480 -0.041 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 G N 0.329 109.072 108.800 -0.095 0.000 2.583 2 G HA2 0.627 4.444 3.960 -0.239 0.000 0.280 2 G HA3 0.627 4.535 3.960 -0.087 0.000 0.280 2 G C -1.418 173.375 174.900 -0.178 0.000 1.376 2 G CA -0.452 44.555 45.100 -0.155 0.000 1.043 2 G HN 0.636 8.892 8.290 -0.056 0.000 0.538 3 H N -0.286 118.782 119.070 -0.003 0.000 2.505 3 H HA 0.095 4.649 4.556 -0.003 0.000 0.351 3 H C -0.133 175.193 175.328 -0.004 0.000 1.151 3 H CA -0.527 55.518 56.048 -0.004 0.000 1.339 3 H CB 1.525 31.283 29.762 -0.007 0.000 1.483 3 H HN -0.121 8.096 8.280 -0.105 0.000 0.558 4 T N 4.664 119.295 114.554 0.129 0.000 2.961 4 T HA -0.067 4.315 4.350 0.053 0.000 0.270 4 T C -0.401 174.330 174.700 0.051 0.000 0.926 4 T CA 0.854 62.994 62.100 0.066 0.000 1.112 4 T CB -0.413 68.483 68.868 0.047 0.000 0.926 4 T HN 0.215 8.539 8.240 0.140 0.000 0.612 5 M N 5.754 125.382 119.600 0.046 0.000 2.240 5 M HA 0.183 4.672 4.480 0.014 0.000 0.333 5 M C -1.201 175.110 176.300 0.019 0.000 1.110 5 M CA -2.079 53.234 55.300 0.023 0.000 1.173 5 M CB -0.371 32.238 32.600 0.015 0.000 1.458 5 M HN 0.098 8.418 8.290 0.051 0.000 0.458 6 P HA 0.229 4.664 4.420 0.025 0.000 0.289 6 P C -1.401 175.929 177.300 0.049 0.000 1.299 6 P CA -0.698 62.413 63.100 0.019 0.000 0.766 6 P CB 0.345 32.049 31.700 0.006 0.000 1.226 7 A N -2.314 120.553 122.820 0.079 0.000 2.330 7 A HA 0.249 4.709 4.320 0.232 0.000 0.329 7 A C -0.654 177.054 177.584 0.207 0.000 1.135 7 A CA -0.625 51.502 52.037 0.151 0.000 0.817 7 A CB 0.552 19.605 19.000 0.088 0.000 1.269 7 A HN 0.002 8.187 8.150 0.057 0.000 0.469 8 H N -2.587 116.485 119.070 0.004 0.000 2.587 8 H HA 0.087 4.645 4.556 0.002 0.000 0.133 8 H C -0.603 174.726 175.328 0.002 0.000 1.140 8 H CA -0.360 55.690 56.048 0.003 0.000 1.119 8 H CB 0.648 30.411 29.762 0.003 0.000 0.844 8 H HN 0.217 8.651 8.280 0.257 0.000 0.265 9 T N 1.566 115.762 114.554 -0.595 0.000 0.541 9 T HA -0.078 3.965 4.350 -0.512 0.000 0.774 9 T C -1.806 172.727 174.700 -0.278 0.000 0.992 9 T CA 0.057 61.912 62.100 -0.409 0.000 4.077 9 T CB 0.817 69.580 68.868 -0.174 0.000 2.303 9 T HN -0.170 7.110 8.240 -1.599 0.000 0.398 10 P HA 0.222 4.592 4.420 -0.084 0.000 0.272 10 P C -1.920 175.344 177.300 -0.061 0.000 1.240 10 P CA -0.666 62.374 63.100 -0.100 0.000 0.791 10 P CB -0.149 31.507 31.700 -0.075 0.000 0.978 11 P HA 0.036 4.443 4.420 -0.021 0.000 0.275 11 P C -1.942 175.345 177.300 -0.023 0.000 1.270 11 P CA -0.261 62.826 63.100 -0.022 0.000 0.791 11 P CB 0.594 32.287 31.700 -0.012 0.000 1.089 12 A N -1.408 121.402 122.820 -0.017 0.000 2.594 12 A HA 0.074 4.384 4.320 -0.016 0.000 0.291 12 A C -0.846 176.732 177.584 -0.011 0.000 1.105 12 A CA -0.393 51.635 52.037 -0.015 0.000 0.694 12 A CB 1.828 20.818 19.000 -0.017 0.000 1.291 12 A HN -0.206 7.935 8.150 -0.014 0.000 0.410 13 Q N -0.635 119.159 119.800 -0.010 0.000 1.659 13 Q HA -0.305 4.030 4.340 -0.008 0.000 0.347 13 Q C 0.424 176.419 176.000 -0.008 0.000 0.831 13 Q CA 1.562 57.360 55.803 -0.008 0.000 0.873 13 Q CB -0.903 27.830 28.738 -0.007 0.000 3.305 13 Q HN 0.591 8.854 8.270 -0.011 0.000 0.659 14 T N -2.083 112.466 114.554 -0.007 0.000 8.018 14 T HA -0.122 4.224 4.350 -0.007 0.000 0.304 14 T C -1.340 173.357 174.700 -0.006 0.000 2.064 14 T CA -0.134 61.962 62.100 -0.007 0.000 3.510 14 T CB -0.041 68.823 68.868 -0.006 0.000 1.275 14 T HN 0.316 8.552 8.240 -0.007 0.000 0.219 15 A N 1.456 124.273 122.820 -0.006 0.000 2.436 15 A HA -0.100 4.217 4.320 -0.005 0.000 0.686 15 A C -2.730 174.851 177.584 -0.005 0.000 0.139 15 A CA -0.635 51.398 52.037 -0.005 0.000 0.025 15 A CB -0.685 18.312 19.000 -0.005 0.000 3.974 15 A HN 0.013 8.160 8.150 -0.006 0.000 0.548 16 P HA 0.122 4.539 4.420 -0.005 0.000 0.276 16 P C -0.890 176.407 177.300 -0.005 0.000 1.252 16 P CA -0.756 62.341 63.100 -0.005 0.000 0.802 16 P CB 0.600 32.297 31.700 -0.004 0.000 1.035 17 A N -0.137 122.680 122.820 -0.005 0.000 2.483 17 A HA -0.084 4.232 4.320 -0.007 0.000 0.238 17 A C 1.332 178.913 177.584 -0.006 0.000 1.070 17 A CA -0.266 51.767 52.037 -0.006 0.000 0.770 17 A CB 0.632 19.628 19.000 -0.006 0.000 1.008 17 A HN -0.051 8.096 8.150 -0.005 0.000 0.497 18 A N 1.074 123.890 122.820 -0.007 0.000 1.859 18 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 18 A C 0.228 177.808 177.584 -0.006 0.000 1.198 18 A CA 1.605 53.638 52.037 -0.007 0.000 0.629 18 A CB -0.022 18.973 19.000 -0.008 0.000 0.830 18 A HN 0.363 8.508 8.150 -0.008 0.000 0.446 19 Q N -4.070 115.726 119.800 -0.006 0.000 2.666 19 Q HA 0.028 4.365 4.340 -0.005 0.000 0.276 19 Q C -0.353 175.644 176.000 -0.005 0.000 0.952 19 Q CA -0.187 55.613 55.803 -0.005 0.000 0.850 19 Q CB 1.464 30.199 28.738 -0.005 0.000 1.512 19 Q HN -0.265 8.001 8.270 -0.007 0.000 0.395 20 K N 2.587 122.984 120.400 -0.005 0.000 3.173 20 K HA 0.153 4.470 4.320 -0.005 0.000 0.255 20 K C -1.017 175.581 176.600 -0.004 0.000 1.235 20 K CA -0.116 56.169 56.287 -0.004 0.000 1.250 20 K CB -1.230 31.267 32.500 -0.004 0.000 1.382 20 K HN 0.537 8.785 8.250 -0.004 0.000 0.421 21 A N -1.911 120.907 122.820 -0.005 0.000 2.323 21 A HA 0.006 4.324 4.320 -0.005 0.000 0.293 21 A C -2.157 175.424 177.584 -0.005 0.000 0.991 21 A CA -0.266 51.768 52.037 -0.004 0.000 0.559 21 A CB 0.210 19.208 19.000 -0.003 0.000 1.486 21 A HN -0.484 7.551 8.150 -0.005 0.112 0.577 22 G N -2.109 106.688 108.800 -0.004 0.000 3.253 22 G HA2 0.337 4.295 3.960 -0.004 0.000 0.175 22 G HA3 0.337 4.294 3.960 -0.005 0.000 0.175 22 G C -1.401 173.497 174.900 -0.003 0.000 1.098 22 G CA -0.032 45.065 45.100 -0.004 0.000 0.790 22 G HN -0.132 8.156 8.290 -0.004 0.000 0.648 23 A N 1.922 124.741 122.820 -0.003 0.000 2.409 23 A HA 0.217 4.536 4.320 -0.001 0.000 0.262 23 A C 0.235 177.818 177.584 -0.001 0.000 1.113 23 A CA -0.040 51.997 52.037 -0.001 0.000 0.790 23 A CB 0.190 19.190 19.000 -0.001 0.000 1.046 23 A HN -0.070 8.078 8.150 -0.003 0.000 0.496 24 Q N 3.620 123.420 119.800 -0.001 0.000 2.256 24 Q HA -0.046 4.294 4.340 -0.001 0.000 0.232 24 Q C 0.245 176.246 176.000 0.001 0.000 0.965 24 Q CA -0.406 55.397 55.803 -0.000 0.000 0.908 24 Q CB 0.449 29.187 28.738 -0.000 0.000 1.209 24 Q HN 0.041 8.310 8.270 -0.000 0.000 0.489 25 A N 0.180 123.000 122.820 0.001 0.000 2.847 25 A HA -0.223 4.098 4.320 0.001 0.000 0.263 25 A C -1.389 176.196 177.584 0.002 0.000 1.391 25 A CA 0.797 52.835 52.037 0.002 0.000 0.866 25 A CB -0.940 18.061 19.000 0.002 0.000 1.057 25 A HN 0.517 8.667 8.150 0.000 0.000 0.673 26 L N -0.127 121.097 121.223 0.002 0.000 2.272 26 L HA 0.311 4.654 4.340 0.004 0.000 0.284 26 L C -0.936 175.936 176.870 0.003 0.000 1.045 26 L CA -2.772 52.070 54.840 0.003 0.000 0.842 26 L CB 0.040 42.101 42.059 0.003 0.000 1.224 26 L HN -0.184 8.002 8.230 0.001 0.045 0.430 27 P HA 0.050 4.472 4.420 0.003 0.000 0.230 27 P C -1.834 175.469 177.300 0.005 0.000 1.791 27 P CA -0.336 62.767 63.100 0.004 0.000 1.020 27 P CB -1.938 29.765 31.700 0.005 0.000 1.977 28 V N -0.186 119.731 119.914 0.004 0.000 2.924 28 V HA 0.181 4.305 4.120 0.006 0.000 0.300 28 V C -2.020 174.075 176.094 0.002 0.000 1.227 28 V CA -1.583 60.719 62.300 0.005 0.000 0.954 28 V CB 2.591 34.419 31.823 0.007 0.000 1.055 28 V HN 0.025 8.147 8.190 0.003 0.070 0.429 29 T N 8.762 123.317 114.554 0.001 0.000 2.855 29 T HA 0.354 4.702 4.350 -0.003 0.000 0.281 29 T C -0.851 173.846 174.700 -0.006 0.000 1.007 29 T CA -0.949 61.150 62.100 -0.002 0.000 1.009 29 T CB 1.911 70.778 68.868 -0.001 0.000 0.983 29 T HN -0.068 8.174 8.240 0.003 0.000 0.455 30 V N 3.433 123.341 119.914 -0.010 0.000 2.649 30 V HA -0.065 4.044 4.120 -0.018 0.000 0.292 30 V C 0.869 176.952 176.094 -0.018 0.000 1.055 30 V CA 0.172 62.462 62.300 -0.017 0.000 1.023 30 V CB 0.833 32.644 31.823 -0.020 0.000 0.992 30 V HN 0.219 8.404 8.190 -0.009 0.000 0.480 31 Q N 6.377 126.163 119.800 -0.024 0.000 2.297 31 Q HA 0.030 4.360 4.340 -0.016 0.000 0.203 31 Q C 0.368 176.349 176.000 -0.033 0.000 0.931 31 Q CA 0.781 56.569 55.803 -0.024 0.000 0.885 31 Q CB 0.487 29.210 28.738 -0.025 0.000 0.991 31 Q HN 0.426 8.678 8.270 -0.030 0.000 0.498 32 G N -3.871 104.901 108.800 -0.047 0.000 3.465 32 G HA2 -0.198 3.737 3.960 -0.041 0.000 0.219 32 G HA3 -0.198 3.732 3.960 -0.050 0.000 0.219 32 G C -1.678 173.177 174.900 -0.075 0.000 0.984 32 G CA -0.467 44.602 45.100 -0.053 0.000 0.864 32 G HN -0.492 7.768 8.290 -0.050 0.000 0.485 33 A N 1.405 124.163 122.820 -0.104 0.000 2.423 33 A HA -0.423 3.794 4.320 -0.171 0.000 0.682 33 A C -2.647 174.823 177.584 -0.190 0.000 0.145 33 A CA 0.795 52.745 52.037 -0.144 0.000 0.058 33 A CB -0.265 18.672 19.000 -0.104 0.000 3.950 33 A HN -0.447 7.774 8.150 -0.098 -0.130 0.545 34 T N 3.872 118.234 114.554 -0.320 0.000 2.956 34 T HA 0.926 5.387 4.350 -0.222 -0.244 0.312 34 T C -1.344 173.073 174.700 -0.471 0.000 1.151 34 T CA -1.061 60.814 62.100 -0.375 0.000 1.024 34 T CB 3.481 72.107 68.868 -0.402 0.000 1.140 34 T HN -0.113 7.891 8.240 -0.393 0.000 0.473 35 V N -1.036 118.750 119.914 -0.213 0.000 2.769 35 V HA 0.776 5.026 4.120 -0.054 -0.163 0.312 35 V C -1.709 174.464 176.094 0.132 0.000 1.058 35 V CA -3.829 58.441 62.300 -0.052 0.000 0.952 35 V CB 1.940 33.743 31.823 -0.034 0.000 1.019 35 V HN 0.712 8.816 8.190 -0.143 0.000 0.445 36 A N 2.703 125.671 122.820 0.247 0.000 2.671 36 A HA 0.440 5.136 4.320 0.250 -0.227 0.306 36 A C -0.199 177.434 177.584 0.083 0.000 1.473 36 A CA -2.156 50.002 52.037 0.202 0.000 1.155 36 A CB -0.537 18.548 19.000 0.142 0.000 1.123 36 A HN 0.528 8.811 8.150 0.221 0.000 0.545 37 A N 4.093 126.954 122.820 0.068 0.000 2.616 37 A HA -0.162 4.174 4.320 0.027 0.000 0.234 37 A C -1.598 176.001 177.584 0.025 0.000 1.024 37 A CA 1.284 53.343 52.037 0.036 0.000 0.758 37 A CB 0.192 19.211 19.000 0.032 0.000 0.939 37 A HN -0.209 7.993 8.150 0.087 0.000 0.510 38 V N -2.193 117.731 119.914 0.016 0.000 3.007 38 V HA 0.375 4.501 4.120 0.010 0.000 0.311 38 V C -2.188 173.910 176.094 0.007 0.000 1.120 38 V CA -4.373 57.933 62.300 0.010 0.000 0.980 38 V CB 2.243 34.071 31.823 0.008 0.000 1.033 38 V HN -0.175 8.024 8.190 0.014 0.000 0.429 39 P HA 0.422 4.844 4.420 0.003 0.000 0.272 39 P C -0.747 176.554 177.300 0.002 0.000 1.223 39 P CA -1.680 61.421 63.100 0.003 0.000 0.784 39 P CB -0.274 31.427 31.700 0.001 0.000 0.923 40 P HA -0.141 4.281 4.420 0.003 0.000 0.225 40 P C 0.664 177.965 177.300 0.001 0.000 1.148 40 P CA 1.557 64.658 63.100 0.002 0.000 0.779 40 P CB -0.237 31.464 31.700 0.001 0.000 0.780 41 S N -1.532 114.168 115.700 0.000 0.000 2.370 41 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 41 S C -0.051 174.550 174.600 0.001 0.000 1.033 41 S CA 2.142 60.342 58.200 0.000 0.000 1.011 41 S CB 0.237 63.436 63.200 -0.001 0.000 0.852 41 S HN -0.265 7.989 8.310 -0.000 0.056 0.457 42 I N 0.657 121.229 120.570 0.002 0.000 2.347 42 I HA 0.196 4.367 4.170 0.002 0.000 0.283 42 I C -0.560 175.558 176.117 0.001 0.000 1.058 42 I CA -2.249 59.053 61.300 0.002 0.000 1.202 42 I CB -2.101 35.901 38.000 0.003 0.000 1.386 42 I HN -0.355 7.834 8.210 0.002 0.023 0.475 43 R N 6.369 126.870 120.500 0.001 0.000 4.464 43 R HA -0.024 4.316 4.340 -0.001 0.000 0.229 43 R C -1.752 174.546 176.300 -0.003 0.000 1.916 43 R CA -0.518 55.581 56.100 -0.000 0.000 1.601 43 R CB -1.628 28.672 30.300 0.001 0.000 1.315 43 R HN 0.519 8.790 8.270 0.002 0.000 0.725 44 D N 1.062 121.459 120.400 -0.004 0.000 2.937 44 D HA 0.700 5.520 4.640 -0.013 -0.188 0.215 44 D C -0.987 175.305 176.300 -0.014 0.000 1.274 44 D CA -0.091 53.904 54.000 -0.009 0.000 0.869 44 D CB 3.954 44.752 40.800 -0.003 0.000 1.675 44 D HN -0.330 7.937 8.370 -0.002 0.101 0.538 45 T N 1.076 115.611 114.554 -0.031 0.000 2.645 45 T HA 0.251 4.583 4.350 -0.031 0.000 0.300 45 T C -2.814 171.823 174.700 -0.104 0.000 1.210 45 T CA -1.961 60.114 62.100 -0.042 0.000 1.034 45 T CB 1.518 70.375 68.868 -0.018 0.000 1.537 45 T HN 0.568 8.675 8.240 -0.037 0.111 0.492 46 A N -1.212 121.533 122.820 -0.125 0.000 2.594 46 A HA 0.802 5.124 4.320 -0.253 -0.154 0.295 46 A C -2.903 174.651 177.584 -0.051 0.000 1.071 46 A CA -0.679 51.205 52.037 -0.256 0.000 0.685 46 A CB 3.520 22.039 19.000 -0.802 0.000 1.285 46 A HN 0.227 8.350 8.150 -0.045 0.000 0.405 47 A N 0.358 123.142 122.820 -0.059 0.000 2.356 47 A HA 1.095 5.530 4.320 -0.037 -0.137 0.323 47 A C -2.258 175.383 177.584 0.095 0.000 1.119 47 A CA -2.489 49.532 52.037 -0.026 0.000 0.790 47 A CB 3.374 22.303 19.000 -0.118 0.000 1.273 47 A HN 0.717 8.784 8.150 -0.138 0.000 0.452 48 Y N -4.517 115.768 120.300 -0.026 0.000 2.480 48 Y HA 0.245 4.859 4.550 0.002 -0.063 0.329 48 Y C -3.204 172.688 175.900 -0.014 0.000 1.127 48 Y CA -1.087 57.014 58.100 0.001 0.000 1.037 48 Y CB 2.192 40.676 38.460 0.039 0.000 1.320 48 Y HN -0.205 7.728 8.280 -0.579 0.000 0.446 49 M N -0.354 119.255 119.600 0.016 0.000 3.624 49 M HA 0.224 4.690 4.480 -0.023 0.000 0.415 49 M C -2.477 173.820 176.300 -0.006 0.000 1.729 49 M CA 0.599 55.876 55.300 -0.040 0.000 0.900 49 M CB 3.754 36.286 32.600 -0.114 0.000 2.728 49 M HN 0.609 8.951 8.290 0.088 0.000 0.509 50 T N -0.652 113.891 114.554 -0.020 0.000 2.618 50 T HA 0.532 4.991 4.350 -0.005 -0.112 0.286 50 T C -1.893 172.798 174.700 -0.014 0.000 1.027 50 T CA -0.947 61.148 62.100 -0.008 0.000 1.063 50 T CB 2.233 71.105 68.868 0.007 0.000 1.440 50 T HN -0.089 8.130 8.240 -0.035 0.000 0.505 51 L N 1.109 122.331 121.223 -0.002 0.000 2.673 51 L HA 0.231 4.567 4.340 -0.006 0.000 0.255 51 L C -2.048 174.828 176.870 0.010 0.000 1.015 51 L CA 0.284 55.125 54.840 0.001 0.000 0.930 51 L CB 1.491 43.551 42.059 0.003 0.000 1.185 51 L HN 0.239 8.473 8.230 0.006 0.000 0.457 52 T N 8.279 122.837 114.554 0.006 0.000 2.987 52 T HA 0.015 4.373 4.350 0.013 0.000 0.288 52 T C -1.043 173.663 174.700 0.009 0.000 0.981 52 T CA -0.002 62.103 62.100 0.009 0.000 1.031 52 T CB -0.520 68.351 68.868 0.006 0.000 0.976 52 T HN 0.432 8.673 8.240 0.001 0.000 0.612 53 N N 5.913 124.621 118.700 0.014 0.000 2.406 53 N HA -0.092 4.655 4.740 0.012 0.000 0.274 53 N C 0.119 175.636 175.510 0.011 0.000 1.249 53 N CA 0.083 53.141 53.050 0.013 0.000 0.951 53 N CB 0.014 38.512 38.487 0.018 0.000 1.241 53 N HN -0.006 8.384 8.380 0.017 0.000 0.485 54 K N 4.774 125.179 120.400 0.009 0.000 2.968 54 K HA -0.023 4.302 4.320 0.008 0.000 0.249 54 K C -1.439 175.165 176.600 0.007 0.000 1.062 54 K CA -0.037 56.254 56.287 0.007 0.000 1.215 54 K CB -0.860 31.643 32.500 0.005 0.000 1.097 54 K HN 0.365 8.620 8.250 0.008 0.000 0.462 55 S N -2.122 113.583 115.700 0.009 0.000 2.735 55 S HA -0.007 4.468 4.470 0.008 0.000 0.279 55 S C -1.620 172.986 174.600 0.010 0.000 0.989 55 S CA 0.165 58.370 58.200 0.009 0.000 0.883 55 S CB 1.593 64.797 63.200 0.007 0.000 1.117 55 S HN -0.491 7.712 8.310 0.010 0.113 0.458 56 D N 1.521 121.927 120.400 0.010 0.000 2.494 56 D HA 0.065 4.712 4.640 0.012 0.000 0.249 56 D C -0.764 175.543 176.300 0.011 0.000 1.223 56 D CA 0.204 54.210 54.000 0.010 0.000 0.865 56 D CB -0.802 40.003 40.800 0.009 0.000 0.974 56 D HN 0.328 8.703 8.370 0.008 0.000 0.491 57 Q N -1.254 118.553 119.800 0.012 0.000 2.353 57 Q HA 0.396 4.743 4.340 0.010 0.000 0.268 57 Q C -2.430 173.579 176.000 0.015 0.000 1.045 57 Q CA -3.579 52.231 55.803 0.012 0.000 0.811 57 Q CB 1.164 29.908 28.738 0.010 0.000 1.305 57 Q HN -0.506 7.672 8.270 0.012 0.100 0.447 58 P HA 0.243 4.817 4.420 0.023 -0.140 0.288 58 P C -1.463 175.850 177.300 0.020 0.000 1.363 58 P CA -0.676 62.436 63.100 0.019 0.000 0.837 58 P CB 0.421 32.130 31.700 0.017 0.000 0.981 59 I N 5.041 125.625 120.570 0.024 0.000 2.529 59 I HA -0.036 4.146 4.170 0.020 0.000 0.284 59 I C -0.358 175.779 176.117 0.032 0.000 1.082 59 I CA -0.252 61.063 61.300 0.025 0.000 1.406 59 I CB 0.927 38.941 38.000 0.024 0.000 1.405 59 I HN -0.229 7.997 8.210 0.026 0.000 0.548 60 K N 6.228 126.645 120.400 0.029 0.000 2.182 60 K HA 0.571 5.051 4.320 0.046 -0.132 0.262 60 K C -1.192 175.429 176.600 0.034 0.000 0.957 60 K CA -0.998 55.310 56.287 0.035 0.000 0.842 60 K CB 2.034 34.551 32.500 0.028 0.000 1.099 60 K HN 0.127 8.391 8.250 0.023 0.000 0.438 61 L N -0.076 121.173 121.223 0.043 0.000 3.075 61 L HA 0.193 4.614 4.340 0.030 -0.063 0.274 61 L C -1.832 175.070 176.870 0.053 0.000 1.006 61 L CA -0.086 54.776 54.840 0.037 0.000 0.972 61 L CB 4.759 46.834 42.059 0.026 0.000 1.515 61 L HN 0.096 8.361 8.230 0.058 0.000 0.402 62 V N -3.533 116.407 119.914 0.043 0.000 2.992 62 V HA 0.251 4.422 4.120 0.086 0.000 0.250 62 V C 0.179 176.293 176.094 0.034 0.000 1.090 62 V CA -0.535 61.798 62.300 0.054 0.000 1.101 62 V CB 1.287 33.135 31.823 0.043 0.000 0.743 62 V HN 0.731 8.938 8.190 0.029 0.000 0.468 63 G N -1.503 107.301 108.800 0.006 0.000 2.396 63 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.254 63 G HA3 -0.277 3.652 3.960 -0.050 0.000 0.254 63 G C -3.135 171.749 174.900 -0.027 0.000 1.248 63 G CA -0.672 44.411 45.100 -0.028 0.000 1.033 63 G HN -0.858 7.439 8.290 0.011 0.000 0.502 64 A N -0.988 121.806 122.820 -0.043 0.000 2.350 64 A HA 0.433 4.734 4.320 -0.032 0.000 0.324 64 A C -2.034 175.526 177.584 -0.040 0.000 1.118 64 A CA -0.881 51.131 52.037 -0.041 0.000 0.783 64 A CB 2.124 21.091 19.000 -0.054 0.000 1.236 64 A HN 0.147 8.262 8.150 -0.058 0.000 0.457 65 A N 1.787 124.588 122.820 -0.033 0.000 2.548 65 A HA 0.645 4.945 4.320 -0.034 0.000 0.282 65 A C -2.359 175.207 177.584 -0.030 0.000 1.288 65 A CA -1.311 50.708 52.037 -0.029 0.000 0.748 65 A CB 2.878 21.867 19.000 -0.018 0.000 1.339 65 A HN 0.932 8.948 8.150 -0.029 0.117 0.475 66 T N -2.948 111.591 114.554 -0.025 0.000 2.885 66 T HA 0.398 4.734 4.350 -0.024 0.000 0.322 66 T C -1.525 173.165 174.700 -0.018 0.000 1.387 66 T CA -3.093 58.992 62.100 -0.024 0.000 1.041 66 T CB 1.526 70.376 68.868 -0.030 0.000 1.287 66 T HN 0.208 8.434 8.240 -0.022 0.000 0.491 67 P HA 0.318 4.732 4.420 -0.010 0.000 0.255 67 P C -0.262 177.030 177.300 -0.012 0.000 1.248 67 P CA 0.699 63.792 63.100 -0.012 0.000 0.807 67 P CB 0.629 32.323 31.700 -0.010 0.000 1.150 68 L N -0.806 120.408 121.223 -0.015 0.000 2.291 68 L HA -0.086 4.247 4.340 -0.012 0.000 0.214 68 L C -1.086 175.776 176.870 -0.013 0.000 1.120 68 L CA 1.213 56.045 54.840 -0.014 0.000 0.799 68 L CB -0.536 41.512 42.059 -0.018 0.000 0.925 68 L HN -0.220 7.943 8.230 -0.018 0.055 0.446 69 A N -5.009 117.802 122.820 -0.015 0.000 2.304 69 A HA 0.372 4.848 4.320 -0.012 -0.163 0.314 69 A C -0.258 177.319 177.584 -0.010 0.000 1.187 69 A CA -1.483 50.545 52.037 -0.014 0.000 0.810 69 A CB 1.783 20.771 19.000 -0.020 0.000 1.183 69 A HN -0.791 7.310 8.150 -0.017 0.039 0.487 70 T N 4.167 118.717 114.554 -0.007 0.000 2.915 70 T HA -0.236 4.111 4.350 -0.004 0.000 0.269 70 T C 0.711 175.409 174.700 -0.003 0.000 1.071 70 T CA 2.672 64.769 62.100 -0.004 0.000 1.132 70 T CB 0.401 69.268 68.868 -0.002 0.000 0.878 70 T HN 0.555 8.685 8.240 -0.007 0.106 0.479 71 S N 1.740 117.438 115.700 -0.003 0.000 2.577 71 S HA 0.487 4.957 4.470 -0.000 0.000 0.294 71 S C -2.294 172.302 174.600 -0.005 0.000 1.161 71 S CA -2.316 55.883 58.200 -0.002 0.000 1.143 71 S CB 1.221 64.422 63.200 0.002 0.000 0.991 71 S HN -0.315 7.977 8.310 -0.005 0.015 0.475 72 P HA 0.136 4.654 4.420 -0.018 -0.109 0.268 72 P C -0.948 176.350 177.300 -0.004 0.000 1.485 72 P CA -0.285 62.808 63.100 -0.011 0.000 1.102 72 P CB -0.389 31.304 31.700 -0.013 0.000 1.501 73 M N 7.909 127.507 119.600 -0.003 0.000 3.422 73 M HA 0.084 4.573 4.480 0.015 0.000 0.248 73 M C -1.985 174.323 176.300 0.014 0.000 1.433 73 M CA -2.352 52.954 55.300 0.010 0.000 1.592 73 M CB -1.532 31.077 32.600 0.014 0.000 1.078 73 M HN 0.511 8.795 8.290 -0.010 0.000 0.578 74 L N 5.264 126.494 121.223 0.011 0.000 2.360 74 L HA 0.040 4.376 4.340 -0.007 0.000 0.276 74 L C -0.790 176.092 176.870 0.019 0.000 1.121 74 L CA 0.701 55.544 54.840 0.004 0.000 0.845 74 L CB -0.205 41.852 42.059 -0.003 0.000 1.143 74 L HN -0.385 7.806 8.230 0.011 0.045 0.452 75 M N 2.370 121.981 119.600 0.018 0.000 2.755 75 M HA 0.187 4.681 4.480 0.023 0.000 0.273 75 M C -1.928 174.350 176.300 -0.037 0.000 1.278 75 M CA -0.651 54.663 55.300 0.024 0.000 0.819 75 M CB 4.873 37.519 32.600 0.077 0.000 1.694 75 M HN 0.032 8.333 8.290 0.017 0.000 0.460 76 T N -2.040 112.477 114.554 -0.063 0.000 3.142 76 T HA 0.089 4.471 4.350 -0.070 -0.074 0.379 76 T C -2.163 172.529 174.700 -0.014 0.000 1.820 76 T CA 0.299 62.317 62.100 -0.137 0.000 1.086 76 T CB 1.347 69.984 68.868 -0.386 0.000 1.723 76 T HN 0.239 8.482 8.240 0.004 0.000 0.496 77 T N 2.213 116.804 114.554 0.061 0.000 2.910 77 T HA 0.727 5.316 4.350 0.398 0.000 0.287 77 T C -1.522 173.334 174.700 0.259 0.000 1.050 77 T CA -2.531 59.702 62.100 0.223 0.000 1.011 77 T CB 2.728 71.687 68.868 0.151 0.000 1.195 77 T HN 0.394 8.642 8.240 0.014 0.000 0.540 78 T N -1.818 112.951 114.554 0.359 0.000 3.157 78 T HA -0.010 4.475 4.350 0.225 0.000 0.379 78 T C -0.685 174.237 174.700 0.370 0.000 1.810 78 T CA 0.053 62.343 62.100 0.317 0.000 1.071 78 T CB 1.157 70.198 68.868 0.289 0.000 1.760 78 T HN 0.180 8.652 8.240 0.387 0.000 0.500 79 H N 3.095 122.225 119.070 0.100 0.000 2.547 79 H HA 0.053 4.628 4.556 0.032 0.000 0.272 79 H C 0.995 176.354 175.328 0.052 0.000 0.971 79 H CA 0.875 56.955 56.048 0.053 0.000 1.245 79 H CB 1.143 30.924 29.762 0.032 0.000 1.440 79 H HN 0.445 8.907 8.280 0.304 0.000 0.540 80 S N -1.191 114.623 115.700 0.191 0.000 3.118 80 S HA -0.327 4.217 4.470 0.123 0.000 0.631 80 S C 0.522 175.178 174.600 0.092 0.000 2.944 80 S CA 1.205 59.483 58.200 0.130 0.000 3.398 80 S CB -0.213 63.066 63.200 0.132 0.000 0.312 80 S HN -0.467 7.970 8.310 0.213 0.000 1.625 81 G N 0.084 108.922 108.800 0.063 0.000 3.340 81 G HA2 0.009 3.997 3.960 0.046 0.000 0.240 81 G HA3 0.009 3.990 3.960 0.035 0.000 0.240 81 G C -0.260 174.653 174.900 0.023 0.000 1.327 81 G CA 0.020 45.145 45.100 0.042 0.000 1.170 81 G HN 0.331 8.660 8.290 0.065 0.000 0.520 82 G N -1.105 107.705 108.800 0.016 0.000 2.195 82 G HA2 -0.316 3.618 3.960 -0.045 0.000 0.224 82 G HA3 -0.316 3.627 3.960 -0.028 0.000 0.224 82 G C 0.125 174.982 174.900 -0.071 0.000 0.990 82 G CA -0.107 44.974 45.100 -0.031 0.000 0.639 82 G HN -0.695 7.495 8.290 0.042 0.126 0.514 83 M N 3.155 122.728 119.600 -0.044 0.000 3.596 83 M HA 0.038 4.440 4.480 -0.129 0.000 0.219 83 M C -2.167 174.055 176.300 -0.130 0.000 1.471 83 M CA -3.129 52.121 55.300 -0.084 0.000 1.644 83 M CB -1.648 30.940 32.600 -0.021 0.000 1.083 83 M HN -0.364 7.858 8.290 -0.000 0.068 0.579 84 A N 1.230 123.921 122.820 -0.214 0.000 2.309 84 A HA 0.683 5.134 4.320 -0.115 -0.200 0.298 84 A C -0.358 176.976 177.584 -0.416 0.000 1.165 84 A CA -0.980 50.897 52.037 -0.266 0.000 0.821 84 A CB 1.337 20.066 19.000 -0.451 0.000 1.102 84 A HN -0.451 7.506 8.150 -0.212 0.065 0.500 85 G N 2.844 111.385 108.800 -0.432 0.000 3.135 85 G HA2 0.468 4.106 3.960 -0.537 0.000 0.278 85 G HA3 0.468 3.541 3.960 -1.478 0.000 0.278 85 G C -2.623 172.207 174.900 -0.117 0.000 1.302 85 G CA -0.001 44.723 45.100 -0.628 0.000 0.880 85 G HN -0.090 8.115 8.290 -0.142 0.000 0.574 86 M N -3.379 116.240 119.600 0.031 0.000 2.534 86 M HA 0.352 4.979 4.480 0.244 0.000 0.280 86 M C -1.988 174.491 176.300 0.298 0.000 1.217 86 M CA -0.335 55.080 55.300 0.191 0.000 0.893 86 M CB 3.489 36.137 32.600 0.080 0.000 1.730 86 M HN -0.199 8.029 8.290 -0.103 0.000 0.483 87 K N 2.656 123.196 120.400 0.233 0.000 2.368 87 K HA -0.051 4.515 4.320 0.272 -0.082 0.282 87 K C -1.388 175.307 176.600 0.159 0.000 1.035 87 K CA 0.077 56.486 56.287 0.203 0.000 0.973 87 K CB -0.031 32.541 32.500 0.121 0.000 0.957 87 K HN 0.055 8.415 8.250 0.183 0.000 0.474 88 M N 3.469 123.166 119.600 0.162 0.000 2.705 88 M HA -0.174 4.500 4.480 0.082 -0.144 0.121 88 M C -2.180 174.194 176.300 0.122 0.000 0.865 88 M CA 0.307 55.674 55.300 0.111 0.000 0.648 88 M CB 0.866 33.520 32.600 0.090 0.000 2.873 88 M HN 0.208 8.628 8.290 0.216 0.000 0.306 89 V N 2.228 122.190 119.914 0.080 0.000 3.501 89 V HA -0.245 3.890 4.120 0.024 0.000 0.501 89 V C -2.644 173.483 176.094 0.056 0.000 0.682 89 V CA 1.183 63.522 62.300 0.064 0.000 2.051 89 V CB -0.306 31.568 31.823 0.084 0.000 2.483 89 V HN 0.688 8.792 8.190 0.055 0.118 0.508 90 P HA 0.087 4.057 4.420 -0.750 0.000 0.302 90 P C -1.760 175.521 177.300 -0.032 0.000 1.301 90 P CA -0.448 62.439 63.100 -0.354 0.000 0.745 90 P CB 0.967 32.436 31.700 -0.385 0.000 1.331 91 W N -6.884 114.427 121.300 0.018 0.000 3.127 91 W HA 0.269 5.006 4.660 0.010 -0.071 0.330 91 W C -2.510 174.016 176.519 0.012 0.000 1.187 91 W CA -1.474 55.878 57.345 0.013 0.000 1.198 91 W CB 1.939 31.406 29.460 0.011 0.000 1.408 91 W HN -0.350 7.316 8.180 -0.857 0.000 0.529 92 L N 1.022 122.370 121.223 0.209 0.000 2.669 92 L HA 0.452 4.872 4.340 0.132 0.000 0.273 92 L C -1.309 175.635 176.870 0.124 0.000 1.441 92 L CA -0.112 54.803 54.840 0.126 0.000 0.745 92 L CB 2.632 44.722 42.059 0.051 0.000 1.044 92 L HN -0.277 8.081 8.230 0.214 0.000 0.523 93 T N 2.016 116.667 114.554 0.162 0.000 2.743 93 T HA 0.265 4.885 4.350 0.075 -0.226 0.292 93 T C -0.558 174.204 174.700 0.103 0.000 0.972 93 T CA -1.169 60.992 62.100 0.102 0.000 0.967 93 T CB 0.197 69.107 68.868 0.071 0.000 0.926 93 T HN -0.543 7.850 8.240 0.254 0.000 0.459 94 I N 8.507 129.120 120.570 0.071 0.000 2.307 94 I HA 0.358 4.723 4.170 0.082 -0.146 0.289 94 I C -1.425 174.718 176.117 0.044 0.000 1.021 94 I CA -4.266 57.072 61.300 0.063 0.000 1.224 94 I CB 1.073 39.103 38.000 0.050 0.000 1.376 94 I HN 0.209 8.453 8.210 0.057 0.000 0.470 95 P HA 0.024 4.456 4.420 0.020 0.000 0.238 95 P C -0.563 176.752 177.300 0.025 0.000 1.729 95 P CA -0.562 62.554 63.100 0.026 0.000 1.055 95 P CB -2.321 29.392 31.700 0.021 0.000 1.980 96 A N 1.559 124.393 122.820 0.023 0.000 2.714 96 A HA -0.433 3.899 4.320 0.020 0.000 0.305 96 A C -0.996 176.600 177.584 0.020 0.000 1.520 96 A CA 1.749 53.797 52.037 0.019 0.000 0.879 96 A CB -0.957 18.052 19.000 0.014 0.000 0.976 96 A HN 0.520 8.618 8.150 0.024 0.066 0.487 97 R N -6.874 113.641 120.500 0.025 0.000 1.831 97 R HA -0.111 4.244 4.340 0.024 0.000 0.035 97 R C -0.657 175.664 176.300 0.034 0.000 0.733 97 R CA 0.456 56.572 56.100 0.026 0.000 2.804 97 R CB -0.783 29.530 30.300 0.022 0.000 0.788 97 R HN -0.167 8.075 8.270 0.029 0.046 0.565 98 G N 3.555 112.380 108.800 0.041 0.000 3.197 98 G HA2 0.103 4.097 3.960 0.058 0.000 0.257 98 G HA3 0.103 4.101 3.960 0.063 0.000 0.257 98 G C -0.501 174.439 174.900 0.067 0.000 0.835 98 G CA -0.098 45.037 45.100 0.058 0.000 2.001 98 G HN -0.271 7.886 8.290 0.038 0.156 0.625 99 T N 6.765 121.351 114.554 0.053 0.000 2.734 99 T HA -0.306 4.170 4.350 0.041 -0.102 0.269 99 T C 0.031 174.763 174.700 0.053 0.000 0.964 99 T CA 1.718 63.845 62.100 0.045 0.000 1.226 99 T CB -0.407 68.481 68.868 0.034 0.000 0.910 99 T HN 0.104 8.290 8.240 0.046 0.082 0.534 100 L N 6.823 128.078 121.223 0.053 0.000 2.479 100 L HA -0.097 4.288 4.340 0.074 0.000 0.270 100 L C -1.160 175.714 176.870 0.008 0.000 1.236 100 L CA 0.886 55.751 54.840 0.042 0.000 0.823 100 L CB 0.598 42.676 42.059 0.031 0.000 1.098 100 L HN 0.149 8.412 8.230 0.054 0.000 0.500 101 T N -0.605 113.935 114.554 -0.023 0.000 3.709 101 T HA 0.258 4.735 4.350 -0.000 -0.128 0.378 101 T C -1.690 172.978 174.700 -0.053 0.000 1.352 101 T CA -0.270 61.824 62.100 -0.011 0.000 1.144 101 T CB 1.258 70.142 68.868 0.026 0.000 1.289 101 T HN 0.116 8.322 8.240 -0.058 0.000 0.476 102 L N 0.706 121.914 121.223 -0.024 0.000 2.592 102 L HA 0.531 4.850 4.340 -0.035 0.000 0.258 102 L C -3.361 173.556 176.870 0.077 0.000 0.926 102 L CA -0.270 54.559 54.840 -0.019 0.000 0.885 102 L CB 3.060 45.067 42.059 -0.086 0.000 1.380 102 L HN 0.668 8.904 8.230 0.010 0.000 0.415 103 Q N -0.356 119.489 119.800 0.076 0.000 2.426 103 Q HA 0.245 4.688 4.340 0.172 0.000 0.278 103 Q C -1.184 174.808 176.000 -0.013 0.000 1.007 103 Q CA -1.317 54.532 55.803 0.077 0.000 0.850 103 Q CB 3.007 31.760 28.738 0.024 0.000 1.427 103 Q HN 0.241 8.528 8.270 0.029 0.000 0.391 104 R N 1.969 122.436 120.500 -0.056 0.000 2.117 104 R HA -0.384 3.555 4.340 -0.669 0.000 0.243 104 R C 1.938 178.089 176.300 -0.247 0.000 1.143 104 R CA 3.885 59.834 56.100 -0.253 0.000 0.968 104 R CB -0.374 29.854 30.300 -0.119 0.000 0.863 104 R HN 0.717 8.949 8.270 -0.065 0.000 0.444 105 D N -2.887 117.428 120.400 -0.142 0.000 2.309 105 D HA -0.138 4.437 4.640 -0.108 0.000 0.212 105 D C 0.414 176.662 176.300 -0.087 0.000 0.968 105 D CA 1.746 55.684 54.000 -0.103 0.000 0.882 105 D CB 0.048 40.806 40.800 -0.071 0.000 0.918 105 D HN 0.125 8.414 8.370 -0.121 0.008 0.503 106 G N -4.097 104.651 108.800 -0.087 0.000 3.979 106 G HA2 0.024 3.956 3.960 -0.045 0.000 0.287 106 G HA3 0.024 3.968 3.960 -0.025 0.000 0.287 106 G C -1.638 173.222 174.900 -0.066 0.000 1.011 106 G CA -0.371 44.697 45.100 -0.054 0.000 0.818 106 G HN -0.237 7.811 8.290 -0.100 0.182 0.470 107 D N -1.284 119.026 120.400 -0.150 0.000 10.694 107 D HA -0.354 4.051 4.640 -0.392 0.000 0.343 107 D C -2.655 173.622 176.300 -0.038 0.000 3.140 107 D CA 1.304 55.200 54.000 -0.173 0.000 2.670 107 D CB 0.630 41.391 40.800 -0.064 0.000 1.232 107 D HN -0.447 7.681 8.370 -0.214 0.114 0.946 108 H N -4.853 114.204 119.070 -0.021 0.000 3.003 108 H HA 0.239 4.779 4.556 -0.026 0.000 0.327 108 H C -1.950 173.372 175.328 -0.010 0.000 1.353 108 H CA -2.114 53.930 56.048 -0.008 0.000 1.142 108 H CB 2.363 32.147 29.762 0.036 0.000 1.864 108 H HN -0.300 8.087 8.280 0.177 0.000 0.529 109 V N -3.423 116.521 119.914 0.050 0.000 2.427 109 V HA 0.051 4.265 4.120 0.007 -0.089 0.268 109 V C -1.382 174.637 176.094 -0.124 0.000 1.046 109 V CA -0.778 61.504 62.300 -0.030 0.000 0.970 109 V CB -0.915 30.882 31.823 -0.044 0.000 1.001 109 V HN 0.145 8.368 8.190 0.054 0.000 0.476 110 M N 8.909 128.455 119.600 -0.090 0.000 2.108 110 M HA 0.229 4.678 4.480 -0.246 -0.117 0.354 110 M C -2.080 174.178 176.300 -0.070 0.000 1.229 110 M CA -1.327 53.900 55.300 -0.123 0.000 1.081 110 M CB 1.228 33.806 32.600 -0.037 0.000 1.606 110 M HN 0.556 8.753 8.290 -0.016 0.083 0.467 111 L N 7.366 128.542 121.223 -0.079 0.000 2.422 111 L HA 0.198 4.514 4.340 -0.039 0.000 0.256 111 L C -1.096 175.754 176.870 -0.033 0.000 1.202 111 L CA -0.659 54.152 54.840 -0.049 0.000 1.119 111 L CB -1.497 40.532 42.059 -0.051 0.000 1.383 111 L HN 1.021 9.063 8.230 -0.112 0.120 0.411 112 M N 2.155 121.742 119.600 -0.022 0.000 2.235 112 M HA 0.095 4.720 4.480 -0.011 -0.152 0.351 112 M C 0.657 176.953 176.300 -0.008 0.000 1.178 112 M CA 0.155 55.449 55.300 -0.011 0.000 1.143 112 M CB 1.206 33.804 32.600 -0.003 0.000 1.530 112 M HN -0.319 7.927 8.290 -0.021 0.031 0.461 113 G N 1.494 110.291 108.800 -0.005 0.000 2.326 113 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.286 113 G HA3 -0.432 3.527 3.960 -0.003 0.000 0.286 113 G C -0.889 174.008 174.900 -0.005 0.000 1.096 113 G CA -0.042 45.056 45.100 -0.003 0.000 1.003 113 G HN 0.338 8.920 8.290 -0.004 -0.294 0.503 114 L N -0.232 120.987 121.223 -0.006 0.000 2.464 114 L HA 0.114 4.634 4.340 -0.008 -0.185 0.224 114 L C -0.604 176.264 176.870 -0.003 0.000 1.219 114 L CA 0.966 55.802 54.840 -0.006 0.000 0.831 114 L CB 1.198 43.252 42.059 -0.007 0.000 1.284 114 L HN 0.101 8.221 8.230 -0.006 0.107 0.522 115 K N -4.105 116.294 120.400 -0.002 0.000 2.765 115 K HA 0.005 4.326 4.320 0.002 0.000 0.168 115 K C -0.156 176.445 176.600 0.002 0.000 1.849 115 K CA -0.489 55.798 56.287 0.000 0.000 1.350 115 K CB 0.383 32.883 32.500 -0.000 0.000 2.021 115 K HN 0.094 8.342 8.250 -0.003 0.000 0.603 116 R N 2.356 122.856 120.500 0.001 0.000 2.438 116 R HA 0.307 4.650 4.340 0.005 0.000 0.287 116 R C -1.851 174.452 176.300 0.004 0.000 1.077 116 R CA -2.133 53.969 56.100 0.003 0.000 1.034 116 R CB -0.439 29.861 30.300 -0.000 0.000 0.993 116 R HN -0.003 8.266 8.270 -0.002 0.000 0.459 117 P HA 0.121 4.545 4.420 0.007 0.000 0.280 117 P C -1.244 176.060 177.300 0.007 0.000 1.300 117 P CA -0.290 62.815 63.100 0.008 0.000 0.785 117 P CB 0.146 31.854 31.700 0.013 0.000 0.874 118 L N 3.233 124.459 121.223 0.005 0.000 2.399 118 L HA 0.284 4.826 4.340 0.004 -0.199 0.265 118 L C 0.397 177.271 176.870 0.006 0.000 1.089 118 L CA -1.448 53.395 54.840 0.005 0.000 0.802 118 L CB 1.557 43.617 42.059 0.002 0.000 1.180 118 L HN 0.050 8.283 8.230 0.005 0.000 0.454 119 K N -0.326 120.077 120.400 0.006 0.000 2.098 119 K HA 0.288 4.613 4.320 0.008 0.000 0.258 119 K C 0.757 177.362 176.600 0.009 0.000 0.973 119 K CA -0.945 55.346 56.287 0.007 0.000 0.898 119 K CB 1.758 34.262 32.500 0.007 0.000 1.057 119 K HN 0.041 8.567 8.250 0.004 -0.274 0.447 120 V N 2.126 122.047 119.914 0.011 0.000 2.311 120 V HA -0.427 3.705 4.120 0.020 0.000 0.259 120 V C 0.168 176.272 176.094 0.017 0.000 1.086 120 V CA 2.842 65.152 62.300 0.016 0.000 1.078 120 V CB 0.138 31.970 31.823 0.015 0.000 0.668 120 V HN 0.774 8.970 8.190 0.010 0.000 0.452 121 G N -6.257 102.549 108.800 0.011 0.000 4.432 121 G HA2 0.168 4.391 3.960 0.008 0.000 0.294 121 G HA3 0.168 4.132 3.960 0.007 0.000 0.294 121 G C -1.548 173.353 174.900 0.001 0.000 1.141 121 G CA -1.040 44.065 45.100 0.007 0.000 0.895 121 G HN -0.418 7.856 8.290 0.009 0.022 0.548 122 E N 0.205 120.405 120.200 -0.000 0.000 2.392 122 E HA 0.013 4.361 4.350 -0.003 0.000 0.259 122 E C -1.308 175.286 176.600 -0.011 0.000 1.108 122 E CA -0.266 56.131 56.400 -0.004 0.000 0.916 122 E CB 1.736 31.434 29.700 -0.002 0.000 0.989 122 E HN -0.356 8.005 8.360 0.002 0.000 0.432 123 T N 2.730 117.277 114.554 -0.012 0.000 2.806 123 T HA 0.460 4.953 4.350 -0.022 -0.156 0.290 123 T C -0.599 174.091 174.700 -0.018 0.000 0.966 123 T CA -0.481 61.609 62.100 -0.017 0.000 1.060 123 T CB 0.333 69.192 68.868 -0.015 0.000 0.927 123 T HN 0.130 8.364 8.240 -0.009 0.000 0.485 124 V N 2.182 122.082 119.914 -0.024 0.000 3.159 124 V HA 0.456 4.565 4.120 -0.019 0.000 0.308 124 V C -3.093 172.984 176.094 -0.028 0.000 1.190 124 V CA -2.981 59.304 62.300 -0.025 0.000 1.037 124 V CB 3.848 35.654 31.823 -0.028 0.000 1.060 124 V HN 0.716 8.778 8.190 -0.029 0.110 0.437 125 N N 1.088 119.773 118.700 -0.026 0.000 2.434 125 N HA 0.179 4.903 4.740 -0.026 0.000 0.272 125 N C -1.228 174.263 175.510 -0.031 0.000 1.040 125 N CA 0.360 53.395 53.050 -0.026 0.000 0.956 125 N CB 1.584 40.059 38.487 -0.020 0.000 1.108 125 N HN 0.109 8.476 8.380 -0.023 0.000 0.481 126 I N 4.394 124.943 120.570 -0.034 0.000 2.493 126 I HA 0.596 4.881 4.170 -0.037 -0.138 0.298 126 I C -1.158 174.942 176.117 -0.029 0.000 0.998 126 I CA -2.477 58.801 61.300 -0.037 0.000 1.137 126 I CB 2.978 40.948 38.000 -0.049 0.000 1.310 126 I HN 0.561 8.752 8.210 -0.032 0.000 0.445 127 T N 8.373 122.911 114.554 -0.026 0.000 2.892 127 T HA 0.683 5.242 4.350 -0.018 -0.221 0.311 127 T C -0.360 174.329 174.700 -0.019 0.000 1.033 127 T CA -0.669 61.419 62.100 -0.020 0.000 0.991 127 T CB 0.717 69.576 68.868 -0.015 0.000 0.981 127 T HN 0.743 8.856 8.240 -0.029 0.109 0.457 128 L N 5.002 126.215 121.223 -0.018 0.000 2.431 128 L HA 0.772 5.206 4.340 -0.016 -0.103 0.260 128 L C -1.826 175.040 176.870 -0.007 0.000 1.098 128 L CA -1.638 53.193 54.840 -0.015 0.000 0.800 128 L CB 1.616 43.665 42.059 -0.017 0.000 1.210 128 L HN 0.861 9.081 8.230 -0.017 0.000 0.465 129 K N -3.831 116.568 120.400 -0.001 0.000 2.527 129 K HA 0.510 4.974 4.320 0.003 -0.142 0.260 129 K C -1.229 175.377 176.600 0.010 0.000 0.937 129 K CA -1.335 54.955 56.287 0.004 0.000 0.826 129 K CB 4.948 37.452 32.500 0.006 0.000 1.359 129 K HN -0.362 7.887 8.250 -0.001 0.000 0.434 130 A N 3.408 126.235 122.820 0.011 0.000 2.351 130 A HA 0.190 4.521 4.320 0.018 0.000 0.257 130 A C -0.295 177.301 177.584 0.020 0.000 1.087 130 A CA -0.095 51.951 52.037 0.016 0.000 0.798 130 A CB 0.700 19.707 19.000 0.012 0.000 1.033 130 A HN 0.439 8.485 8.150 0.008 0.109 0.488 131 T N -0.780 113.789 114.554 0.025 0.000 2.951 131 T HA -0.086 4.281 4.350 0.029 0.000 0.268 131 T C -0.841 173.871 174.700 0.019 0.000 1.073 131 T CA 1.468 63.584 62.100 0.027 0.000 1.134 131 T CB 0.049 68.938 68.868 0.034 0.000 0.884 131 T HN 0.103 8.359 8.240 0.026 0.000 0.479 132 D N -0.675 119.734 120.400 0.016 0.000 2.764 132 D HA 0.107 4.754 4.640 0.011 0.000 0.227 132 D C -0.950 175.356 176.300 0.011 0.000 1.347 132 D CA 0.030 54.037 54.000 0.012 0.000 0.953 132 D CB 2.571 43.377 40.800 0.011 0.000 1.476 132 D HN -0.490 7.857 8.370 0.017 0.033 0.585 133 G N 3.097 111.902 108.800 0.009 0.000 1.884 133 G HA2 -0.079 3.884 3.960 0.006 0.000 0.053 133 G HA3 -0.079 3.885 3.960 0.008 0.000 0.053 133 G C -1.721 173.182 174.900 0.006 0.000 0.780 133 G CA 0.309 45.413 45.100 0.007 0.000 1.118 133 G HN 0.154 8.449 8.290 0.008 0.000 0.344 134 R N -0.122 120.382 120.500 0.006 0.000 2.741 134 R HA 0.184 4.526 4.340 0.004 0.000 0.274 134 R C -2.202 174.100 176.300 0.003 0.000 1.029 134 R CA -0.926 55.176 56.100 0.004 0.000 0.880 134 R CB 2.013 32.314 30.300 0.002 0.000 1.264 134 R HN -0.167 8.107 8.270 0.006 0.000 0.465 135 T N 2.013 116.568 114.554 0.002 0.000 2.882 135 T HA 0.386 4.862 4.350 -0.000 -0.126 0.287 135 T C -0.862 173.837 174.700 -0.002 0.000 1.014 135 T CA 0.408 62.508 62.100 -0.000 0.000 1.049 135 T CB 0.664 69.531 68.868 -0.001 0.000 1.001 135 T HN 0.091 8.332 8.240 0.001 0.000 0.525 136 L N 4.430 125.650 121.223 -0.005 0.000 2.516 136 L HA 0.321 4.657 4.340 -0.006 0.000 0.267 136 L C -2.638 174.226 176.870 -0.010 0.000 0.957 136 L CA -0.503 54.332 54.840 -0.007 0.000 0.860 136 L CB 4.186 46.241 42.059 -0.007 0.000 1.265 136 L HN 0.893 9.120 8.230 -0.006 0.000 0.403 137 N N 6.028 124.722 118.700 -0.011 0.000 2.452 137 N HA 0.056 4.915 4.740 -0.015 -0.129 0.266 137 N C -1.049 174.452 175.510 -0.015 0.000 1.175 137 N CA 0.160 53.203 53.050 -0.013 0.000 0.945 137 N CB 0.053 38.533 38.487 -0.011 0.000 1.063 137 N HN 0.159 8.534 8.380 -0.009 0.000 0.472 138 V N 1.769 121.671 119.914 -0.019 0.000 2.925 138 V HA 0.303 4.411 4.120 -0.019 0.000 0.311 138 V C -0.729 175.349 176.094 -0.027 0.000 1.104 138 V CA -1.979 60.307 62.300 -0.023 0.000 0.954 138 V CB 4.128 35.935 31.823 -0.025 0.000 1.022 138 V HN 0.752 8.827 8.190 -0.021 0.103 0.427 139 A N 3.220 126.024 122.820 -0.027 0.000 2.387 139 A HA 0.203 4.507 4.320 -0.028 0.000 0.251 139 A C -0.902 176.657 177.584 -0.041 0.000 1.113 139 A CA 0.716 52.735 52.037 -0.030 0.000 0.794 139 A CB 0.653 19.637 19.000 -0.026 0.000 1.069 139 A HN 0.168 8.303 8.150 -0.025 0.000 0.506 140 A N -2.535 120.258 122.820 -0.045 0.000 2.581 140 A HA 0.216 4.815 4.320 -0.069 -0.321 0.294 140 A C -2.069 175.483 177.584 -0.054 0.000 1.035 140 A CA -0.387 51.613 52.037 -0.061 0.000 0.684 140 A CB 2.049 21.005 19.000 -0.074 0.000 1.282 140 A HN -0.138 7.990 8.150 -0.037 0.000 0.417 141 T N 0.747 115.262 114.554 -0.065 0.000 2.948 141 T HA 0.934 5.427 4.350 -0.035 -0.163 0.285 141 T C -0.243 174.426 174.700 -0.053 0.000 1.019 141 T CA -2.115 59.956 62.100 -0.048 0.000 1.013 141 T CB 1.812 70.657 68.868 -0.039 0.000 1.117 141 T HN 0.392 8.581 8.240 -0.085 0.000 0.533 142 V N 0.776 120.674 119.914 -0.027 0.000 2.743 142 V HA 0.286 4.542 4.120 -0.015 -0.145 0.301 142 V C -0.689 175.414 176.094 0.014 0.000 1.057 142 V CA -1.092 61.204 62.300 -0.007 0.000 1.006 142 V CB 0.536 32.361 31.823 0.004 0.000 1.024 142 V HN 0.732 8.814 8.190 -0.019 0.097 0.473 143 K N 3.672 124.106 120.400 0.056 0.000 2.588 143 K HA 0.560 5.071 4.320 0.055 -0.158 0.250 143 K C -1.418 175.252 176.600 0.117 0.000 0.972 143 K CA -1.469 54.869 56.287 0.086 0.000 0.821 143 K CB 4.020 36.585 32.500 0.110 0.000 1.249 143 K HN 0.955 9.251 8.250 0.076 0.000 0.442 144 K N 5.605 126.047 120.400 0.070 0.000 2.561 144 K HA -0.328 4.022 4.320 0.051 0.000 0.280 144 K C -0.484 176.144 176.600 0.047 0.000 0.975 144 K CA 1.384 57.702 56.287 0.052 0.000 1.024 144 K CB 0.056 32.573 32.500 0.028 0.000 0.883 144 K HN 0.229 8.510 8.250 0.051 0.000 0.496 145 N N 3.998 122.704 118.700 0.010 0.000 2.777 145 N HA 0.105 4.817 4.740 -0.047 0.000 0.260 145 N C -0.556 174.914 175.510 -0.067 0.000 1.113 145 N CA -0.061 52.954 53.050 -0.058 0.000 0.996 145 N CB 1.885 40.265 38.487 -0.178 0.000 1.584 145 N HN 0.193 8.582 8.380 0.015 0.000 0.573 146 I N 1.448 121.986 120.570 -0.054 0.000 4.773 146 I HA -0.493 3.655 4.170 -0.037 0.000 0.042 146 I C 0.515 176.620 176.117 -0.019 0.000 0.630 146 I CA 2.498 63.773 61.300 -0.041 0.000 0.606 146 I CB -0.819 37.149 38.000 -0.053 0.000 0.584 146 I HN 0.293 8.474 8.210 -0.049 0.000 0.154 147 E N 1.831 122.025 120.200 -0.010 0.000 2.476 147 E HA 0.109 4.459 4.350 0.000 0.000 0.191 147 E C 0.036 176.638 176.600 0.003 0.000 1.064 147 E CA -0.361 56.040 56.400 0.002 0.000 0.866 147 E CB 0.617 30.325 29.700 0.014 0.000 0.952 147 E HN -0.254 8.041 8.360 -0.014 0.056 0.492 148 G N -1.023 107.778 108.800 0.002 0.000 2.533 148 G HA2 0.200 4.163 3.960 0.006 0.000 0.310 148 G HA3 0.200 4.333 3.960 0.010 -0.167 0.310 148 G C -1.227 173.675 174.900 0.003 0.000 1.266 148 G CA -0.582 44.522 45.100 0.006 0.000 0.967 148 G HN -0.452 7.744 8.290 -0.002 0.093 0.493 149 R N 0.000 120.501 120.500 0.002 0.000 2.786 149 R HA 0.000 4.341 4.340 0.002 0.000 0.208 149 R CA 0.000 56.100 56.100 0.001 0.000 0.921 149 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 149 R HN 0.000 8.271 8.270 0.002 0.000 0.535