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 2yry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGKR SHSMKRNPNA PVTKAGWLFK QASSGVKQWN KRWFVLVDRC DATA SEQUENCE LFYYKDEKEE SILGSIPLLS FRVAAVQPSD NISRKHTFKA EHAGVRTYFF DATA SEQUENCE SAESPEEQEA WIQAMGEAAR VQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.811 116.514 115.700 0.004 0.000 2.706 2 S HA 0.357 4.829 4.470 0.004 0.000 0.270 2 S C -0.758 173.844 174.600 0.005 0.000 1.163 2 S CA 0.238 58.440 58.200 0.004 0.000 1.042 2 S CB 1.945 65.148 63.200 0.004 0.000 1.079 2 S HN 0.075 8.388 8.310 0.005 0.000 0.474 3 S N 2.890 118.592 115.700 0.004 0.000 2.713 3 S HA 0.053 4.526 4.470 0.005 0.000 0.277 3 S C -0.029 174.574 174.600 0.005 0.000 1.168 3 S CA -0.001 58.202 58.200 0.005 0.000 0.994 3 S CB 0.548 63.750 63.200 0.004 0.000 1.054 3 S HN -0.102 8.211 8.310 0.004 0.000 0.555 4 G N 0.109 108.912 108.800 0.005 0.000 2.343 4 G HA2 -0.169 3.794 3.960 0.006 0.000 0.465 4 G HA3 -0.169 3.794 3.960 0.006 0.000 0.465 4 G C -1.979 172.925 174.900 0.007 0.000 1.282 4 G CA -0.701 44.402 45.100 0.006 0.000 0.996 4 G HN 0.086 8.380 8.290 0.005 0.000 0.521 5 S N -1.860 113.844 115.700 0.007 0.000 3.486 5 S HA -0.148 4.327 4.470 0.009 0.000 0.371 5 S C -0.436 174.170 174.600 0.009 0.000 1.001 5 S CA 0.786 58.991 58.200 0.008 0.000 1.164 5 S CB -0.353 62.852 63.200 0.009 0.000 0.911 5 S HN 0.056 8.370 8.310 0.007 0.000 0.472 6 S N 0.964 116.669 115.700 0.008 0.000 2.891 6 S HA 0.015 4.490 4.470 0.008 0.000 0.247 6 S C 0.377 174.982 174.600 0.009 0.000 1.063 6 S CA 0.057 58.261 58.200 0.008 0.000 0.857 6 S CB 1.413 64.617 63.200 0.006 0.000 0.800 6 S HN -0.393 7.912 8.310 0.008 0.010 0.540 7 G N 0.347 109.152 108.800 0.009 0.000 2.650 7 G HA2 -0.101 3.866 3.960 0.011 0.000 0.686 7 G HA3 -0.101 3.867 3.960 0.013 0.000 0.686 7 G C -1.438 173.468 174.900 0.010 0.000 1.205 7 G CA -0.829 44.277 45.100 0.011 0.000 0.781 7 G HN -0.424 7.871 8.290 0.008 0.000 0.648 8 G N -0.262 108.545 108.800 0.011 0.000 4.904 8 G HA2 0.112 4.077 3.960 0.008 0.000 0.265 8 G HA3 0.112 4.077 3.960 0.008 0.000 0.265 8 G C -1.836 173.070 174.900 0.011 0.000 1.227 8 G CA 0.299 45.405 45.100 0.009 0.000 0.926 8 G HN -0.035 8.263 8.290 0.012 0.000 0.581 9 K N -0.122 120.286 120.400 0.013 0.000 2.610 9 K HA 0.056 4.383 4.320 0.012 0.000 0.267 9 K C -1.577 175.036 176.600 0.021 0.000 0.943 9 K CA 0.105 56.401 56.287 0.015 0.000 0.862 9 K CB 1.728 34.239 32.500 0.018 0.000 1.376 9 K HN -0.487 7.771 8.250 0.014 0.000 0.412 10 R N 2.758 123.269 120.500 0.018 0.000 2.246 10 R HA 0.302 4.660 4.340 0.031 0.000 0.332 10 R C -0.330 175.986 176.300 0.027 0.000 0.974 10 R CA -0.116 55.997 56.100 0.022 0.000 0.837 10 R CB 0.253 30.559 30.300 0.010 0.000 1.145 10 R HN 0.437 8.715 8.270 0.012 0.000 0.467 11 S N 2.633 118.371 115.700 0.063 0.000 2.452 11 S HA -0.039 4.456 4.470 0.040 0.000 0.225 11 S C -0.474 174.161 174.600 0.058 0.000 1.057 11 S CA 0.745 59.002 58.200 0.094 0.000 0.949 11 S CB 0.649 63.957 63.200 0.180 0.000 0.836 11 S HN 0.454 8.810 8.310 0.077 0.000 0.518 12 H N 0.680 119.758 119.070 0.014 0.000 2.637 12 H HA 0.223 4.789 4.556 0.016 0.000 0.363 12 H C -0.805 174.529 175.328 0.010 0.000 1.131 12 H CA -0.315 55.742 56.048 0.016 0.000 1.183 12 H CB 1.974 31.750 29.762 0.024 0.000 1.637 12 H HN -0.208 8.196 8.280 0.208 0.000 0.531 13 S N 3.876 119.621 115.700 0.075 0.000 2.532 13 S HA 0.161 4.658 4.470 0.044 0.000 0.256 13 S C -0.823 173.808 174.600 0.051 0.000 1.298 13 S CA -0.402 57.824 58.200 0.043 0.000 1.166 13 S CB -0.258 62.946 63.200 0.006 0.000 1.022 13 S HN 0.228 8.552 8.310 0.023 0.000 0.480 14 M N 3.955 123.590 119.600 0.058 0.000 2.393 14 M HA 0.268 4.787 4.480 0.065 0.000 0.316 14 M C -0.950 175.337 176.300 -0.020 0.000 1.087 14 M CA -0.561 54.775 55.300 0.060 0.000 0.937 14 M CB 1.093 33.765 32.600 0.120 0.000 1.668 14 M HN 0.193 8.516 8.290 0.056 0.000 0.438 15 K N 2.027 122.385 120.400 -0.070 0.000 2.598 15 K HA 0.161 4.245 4.320 -0.394 0.000 0.271 15 K C -1.770 174.639 176.600 -0.318 0.000 0.947 15 K CA -0.040 56.098 56.287 -0.248 0.000 0.854 15 K CB 2.507 34.910 32.500 -0.160 0.000 1.401 15 K HN 0.016 8.263 8.250 -0.004 0.000 0.415 16 R N 3.926 124.045 120.500 -0.634 0.000 2.402 16 R HA -0.155 4.036 4.340 -0.249 0.000 0.331 16 R C -0.566 175.645 176.300 -0.148 0.000 1.040 16 R CA 0.536 56.376 56.100 -0.433 0.000 0.980 16 R CB -0.315 29.676 30.300 -0.516 0.000 0.967 16 R HN 0.372 8.155 8.270 -0.813 0.000 0.440 17 N N 6.519 125.192 118.700 -0.044 0.000 2.353 17 N HA -0.096 4.624 4.740 -0.033 0.000 0.248 17 N C 0.182 175.680 175.510 -0.019 0.000 1.240 17 N CA 0.498 53.536 53.050 -0.020 0.000 0.862 17 N CB 0.387 38.881 38.487 0.012 0.000 1.086 17 N HN -0.029 8.353 8.380 0.003 0.000 0.453 18 P HA -0.078 4.327 4.420 -0.025 0.000 0.221 18 P C -0.778 176.519 177.300 -0.006 0.000 1.150 18 P CA 1.472 64.561 63.100 -0.018 0.000 0.800 18 P CB 0.302 31.990 31.700 -0.020 0.000 0.787 19 N N -1.457 117.243 118.700 0.000 0.000 2.458 19 N HA 0.049 4.791 4.740 0.004 0.000 0.274 19 N C -1.435 174.084 175.510 0.015 0.000 1.242 19 N CA -0.324 52.730 53.050 0.006 0.000 0.904 19 N CB 0.215 38.704 38.487 0.004 0.000 1.206 19 N HN -0.183 8.165 8.380 -0.000 0.033 0.510 20 A N 1.046 123.879 122.820 0.023 0.000 2.303 20 A HA 0.440 4.780 4.320 0.033 0.000 0.320 20 A C -2.471 175.139 177.584 0.042 0.000 1.192 20 A CA -2.708 49.352 52.037 0.038 0.000 0.821 20 A CB 0.721 19.757 19.000 0.059 0.000 1.188 20 A HN -0.658 7.427 8.150 0.018 0.076 0.492 21 P HA 0.021 4.458 4.420 0.030 0.000 0.271 21 P C -1.116 176.210 177.300 0.044 0.000 1.220 21 P CA -0.665 62.455 63.100 0.033 0.000 0.768 21 P CB 1.160 32.873 31.700 0.022 0.000 0.848 22 V N 4.555 124.497 119.914 0.047 0.000 2.450 22 V HA -0.222 3.945 4.120 0.079 0.000 0.281 22 V C 0.243 176.354 176.094 0.028 0.000 1.019 22 V CA 0.398 62.732 62.300 0.057 0.000 1.062 22 V CB 0.266 32.130 31.823 0.068 0.000 0.979 22 V HN 0.123 8.338 8.190 0.042 0.000 0.477 23 T N 9.208 123.775 114.554 0.022 0.000 2.639 23 T HA -0.183 4.159 4.350 -0.013 0.000 0.261 23 T C -0.514 174.154 174.700 -0.052 0.000 1.053 23 T CA 2.693 64.787 62.100 -0.010 0.000 1.158 23 T CB 0.630 69.494 68.868 -0.007 0.000 0.863 23 T HN 0.679 8.944 8.240 0.041 0.000 0.413 24 K N -0.178 120.187 120.400 -0.058 0.000 2.543 24 K HA 0.288 4.497 4.320 -0.186 0.000 0.255 24 K C -2.863 173.674 176.600 -0.106 0.000 0.934 24 K CA -0.177 56.000 56.287 -0.184 0.000 0.810 24 K CB 2.685 34.944 32.500 -0.401 0.000 1.315 24 K HN -0.672 7.575 8.250 -0.005 0.000 0.433 25 A N 3.100 125.830 122.820 -0.150 0.000 2.414 25 A HA 0.952 5.367 4.320 -0.093 -0.151 0.306 25 A C -1.482 176.015 177.584 -0.146 0.000 1.054 25 A CA -1.349 50.604 52.037 -0.140 0.000 0.724 25 A CB 3.046 22.051 19.000 0.008 0.000 1.267 25 A HN 0.164 8.202 8.150 -0.186 0.000 0.418 26 G N 0.164 108.741 108.800 -0.372 0.000 2.596 26 G HA2 -0.009 4.186 3.960 0.392 0.000 0.296 26 G HA3 -0.009 4.278 3.960 0.545 0.000 0.296 26 G C -3.178 171.754 174.900 0.053 0.000 1.513 26 G CA 0.411 45.593 45.100 0.136 0.000 0.851 26 G HN -0.088 7.702 8.290 -0.833 0.000 0.548 27 W N 2.431 124.063 121.300 0.554 0.000 2.446 27 W HA 0.013 5.124 4.660 0.534 -0.131 0.316 27 W C -0.433 176.199 176.519 0.189 0.000 1.376 27 W CA 1.216 58.839 57.345 0.463 0.000 1.300 27 W CB 0.306 30.043 29.460 0.461 0.000 1.351 27 W HN 0.221 9.040 8.180 1.065 0.000 0.530 28 L N 1.147 122.440 121.223 0.117 0.000 2.279 28 L HA 0.341 4.801 4.340 0.201 0.000 0.262 28 L C -1.639 175.178 176.870 -0.089 0.000 1.019 28 L CA -1.552 53.218 54.840 -0.117 0.000 0.823 28 L CB 4.342 45.869 42.059 -0.887 0.000 1.358 28 L HN 0.139 8.423 8.230 0.090 0.000 0.432 29 F N -1.040 118.858 119.950 -0.087 0.000 2.361 29 F HA 0.248 4.906 4.527 0.218 0.000 0.364 29 F C -1.344 174.665 175.800 0.349 0.000 1.117 29 F CA -1.367 56.715 58.000 0.137 0.000 1.071 29 F CB 0.871 39.878 39.000 0.011 0.000 1.188 29 F HN -0.095 8.385 8.300 0.299 0.000 0.464 30 K N 4.384 125.062 120.400 0.464 0.000 2.262 30 K HA 0.338 4.927 4.320 0.448 0.000 0.282 30 K C -0.486 176.233 176.600 0.199 0.000 1.066 30 K CA -1.493 55.032 56.287 0.397 0.000 0.901 30 K CB 1.716 34.412 32.500 0.327 0.000 1.089 30 K HN -0.100 8.355 8.250 0.341 0.000 0.476 31 Q N 7.830 127.504 119.800 -0.211 0.000 2.386 31 Q HA -0.296 3.195 4.340 -1.415 0.000 0.282 31 Q C -0.413 175.315 176.000 -0.453 0.000 1.050 31 Q CA 1.370 56.619 55.803 -0.924 0.000 0.918 31 Q CB 0.924 28.926 28.738 -1.227 0.000 1.266 31 Q HN 0.413 8.644 8.270 -0.064 0.000 0.423 32 A N 5.028 127.576 122.820 -0.454 0.000 2.296 32 A HA 0.037 4.255 4.320 -0.169 0.000 0.264 32 A C -0.698 176.737 177.584 -0.249 0.000 1.097 32 A CA -0.329 51.556 52.037 -0.253 0.000 0.811 32 A CB 0.897 19.782 19.000 -0.193 0.000 1.072 32 A HN 0.271 8.041 8.150 -0.632 0.000 0.495 33 S N -0.370 115.232 115.700 -0.164 0.000 2.580 33 S HA -0.060 4.311 4.470 -0.166 0.000 0.266 33 S C 0.773 175.275 174.600 -0.164 0.000 1.354 33 S CA 0.257 58.368 58.200 -0.149 0.000 1.008 33 S CB 0.826 63.969 63.200 -0.095 0.000 0.898 33 S HN -0.071 8.165 8.310 -0.123 0.000 0.555 34 S N 1.640 117.246 115.700 -0.156 0.000 2.413 34 S HA -0.322 4.040 4.470 -0.180 0.000 0.237 34 S C 1.741 176.270 174.600 -0.120 0.000 1.044 34 S CA 2.527 60.638 58.200 -0.148 0.000 1.024 34 S CB 0.010 63.136 63.200 -0.122 0.000 0.829 34 S HN 0.329 8.549 8.310 -0.149 0.000 0.475 35 G N 0.173 108.915 108.800 -0.097 0.000 2.942 35 G HA2 -0.252 3.668 3.960 -0.066 0.000 0.199 35 G HA3 -0.252 3.669 3.960 -0.064 0.000 0.199 35 G C -0.594 174.258 174.900 -0.080 0.000 1.440 35 G CA 0.709 45.764 45.100 -0.076 0.000 0.815 35 G HN -0.730 7.476 8.290 -0.095 0.027 0.675 36 V N 2.175 122.044 119.914 -0.075 0.000 2.655 36 V HA -0.089 3.996 4.120 -0.058 0.000 0.300 36 V C -0.456 175.575 176.094 -0.106 0.000 1.044 36 V CA 0.379 62.637 62.300 -0.070 0.000 1.095 36 V CB 0.872 32.665 31.823 -0.049 0.000 0.952 36 V HN 0.129 8.278 8.190 -0.068 0.000 0.485 37 K N 8.506 128.849 120.400 -0.095 0.000 2.266 37 K HA 0.142 4.347 4.320 -0.191 0.000 0.274 37 K C -0.838 175.702 176.600 -0.101 0.000 1.090 37 K CA -0.623 55.587 56.287 -0.127 0.000 0.925 37 K CB -1.391 31.052 32.500 -0.095 0.000 1.225 37 K HN 0.204 8.414 8.250 -0.068 0.000 0.458 38 Q N 0.702 120.400 119.800 -0.170 0.000 2.874 38 Q HA 0.176 4.535 4.340 0.032 0.000 0.303 38 Q C -2.546 173.345 176.000 -0.182 0.000 0.876 38 Q CA -1.051 54.712 55.803 -0.067 0.000 0.765 38 Q CB 1.769 30.522 28.738 0.025 0.000 1.478 38 Q HN -0.185 7.923 8.270 -0.270 0.000 0.434 39 W N -1.776 119.571 121.300 0.079 0.000 2.627 39 W HA 0.274 4.994 4.660 0.100 0.000 0.339 39 W C -0.317 176.296 176.519 0.157 0.000 1.058 39 W CA -0.771 56.658 57.345 0.141 0.000 1.223 39 W CB 2.611 32.213 29.460 0.237 0.000 1.389 39 W HN 0.101 8.508 8.180 0.379 0.000 0.541 40 N N 3.094 122.015 118.700 0.367 0.000 2.573 40 N HA 0.198 5.058 4.740 0.201 0.000 0.262 40 N C -1.244 174.356 175.510 0.150 0.000 1.029 40 N CA -0.436 52.744 53.050 0.217 0.000 0.882 40 N CB 2.490 41.059 38.487 0.137 0.000 1.204 40 N HN 0.103 8.722 8.380 0.398 0.000 0.519 41 K N 5.966 126.338 120.400 -0.047 0.000 2.447 41 K HA -0.158 3.959 4.320 -0.600 -0.158 0.281 41 K C -0.481 176.210 176.600 0.151 0.000 1.031 41 K CA 0.969 57.049 56.287 -0.345 0.000 1.019 41 K CB 0.283 32.359 32.500 -0.708 0.000 0.918 41 K HN 0.485 8.740 8.250 0.008 0.000 0.476 42 R N 5.438 126.134 120.500 0.327 0.000 2.817 42 R HA 0.236 4.965 4.340 0.649 0.000 0.268 42 R C -2.481 174.070 176.300 0.418 0.000 1.027 42 R CA -1.855 54.549 56.100 0.507 0.000 0.928 42 R CB 4.533 35.084 30.300 0.419 0.000 1.228 42 R HN 0.745 9.129 8.270 0.191 0.000 0.469 43 W N 0.256 121.414 121.300 -0.236 0.000 2.358 43 W HA 0.147 4.197 4.660 -1.016 0.000 0.307 43 W C -2.085 174.442 176.519 0.013 0.000 1.203 43 W CA -0.875 56.089 57.345 -0.635 0.000 1.279 43 W CB 1.204 30.117 29.460 -0.913 0.000 1.264 43 W HN -0.092 8.229 8.180 0.236 0.000 0.474 44 F N 6.814 126.284 119.950 -0.802 0.000 2.421 44 F HA 0.194 4.599 4.527 -0.374 -0.102 0.337 44 F C -1.308 174.043 175.800 -0.748 0.000 1.105 44 F CA -1.426 56.194 58.000 -0.635 0.000 1.049 44 F CB 2.196 40.798 39.000 -0.664 0.000 1.139 44 F HN -0.157 7.835 8.300 -0.513 0.000 0.479 45 V N 2.114 121.855 119.914 -0.288 0.000 2.668 45 V HA 0.388 4.573 4.120 -0.118 -0.136 0.304 45 V C -2.182 173.896 176.094 -0.027 0.000 1.071 45 V CA -1.641 60.597 62.300 -0.103 0.000 0.894 45 V CB 3.731 35.600 31.823 0.077 0.000 1.008 45 V HN 0.933 8.829 8.190 -0.324 0.100 0.425 46 L N 9.110 130.353 121.223 0.033 0.000 2.262 46 L HA 0.732 5.120 4.340 -0.209 -0.174 0.288 46 L C -2.306 174.570 176.870 0.010 0.000 1.035 46 L CA -1.285 53.532 54.840 -0.038 0.000 0.820 46 L CB 1.747 43.839 42.059 0.055 0.000 1.204 46 L HN 0.956 9.129 8.230 0.081 0.106 0.424 47 V N 6.152 126.068 119.914 0.003 0.000 2.808 47 V HA 0.279 4.456 4.120 0.095 0.000 0.308 47 V C -1.095 175.090 176.094 0.151 0.000 1.099 47 V CA -0.866 61.526 62.300 0.154 0.000 0.920 47 V CB 3.786 35.806 31.823 0.328 0.000 1.014 47 V HN 0.667 8.723 8.190 -0.223 0.000 0.425 48 D N 6.521 126.986 120.400 0.108 0.000 2.705 48 D HA -0.404 4.276 4.640 0.067 0.000 0.240 48 D C -0.641 175.678 176.300 0.031 0.000 1.137 48 D CA 1.212 55.267 54.000 0.091 0.000 0.677 48 D CB -0.533 40.363 40.800 0.160 0.000 1.049 48 D HN 0.976 9.398 8.370 0.087 0.000 0.427 49 R N -5.452 115.044 120.500 -0.006 0.000 3.722 49 R HA -0.482 3.838 4.340 -0.032 0.000 0.284 49 R C -2.039 174.202 176.300 -0.099 0.000 1.165 49 R CA 1.548 57.629 56.100 -0.032 0.000 0.779 49 R CB -1.073 29.227 30.300 0.001 0.000 1.179 49 R HN 0.448 8.720 8.270 0.004 0.000 0.491 50 C N -5.020 114.145 119.300 -0.224 0.000 2.994 50 C HA 0.212 4.465 4.460 -0.344 0.000 0.304 50 C C -2.213 172.238 174.990 -0.898 0.000 1.273 50 C CA -2.115 56.608 59.018 -0.492 0.000 1.537 50 C CB 4.138 31.605 27.740 -0.454 0.000 2.001 50 C HN -0.576 7.386 8.230 -0.191 0.154 0.471 51 L N 0.942 121.611 121.223 -0.923 0.000 2.309 51 L HA 0.445 4.479 4.340 -0.699 -0.114 0.282 51 L C -1.983 174.236 176.870 -1.085 0.000 1.036 51 L CA -0.698 53.633 54.840 -0.850 0.000 0.806 51 L CB 2.572 44.294 42.059 -0.562 0.000 1.220 51 L HN -0.062 7.741 8.230 -0.713 0.000 0.429 52 F N 2.346 122.076 119.950 -0.366 0.000 2.617 52 F HA 0.552 4.732 4.527 -0.578 0.000 0.325 52 F C -0.997 174.394 175.800 -0.681 0.000 1.179 52 F CA -2.530 55.157 58.000 -0.522 0.000 0.965 52 F CB 2.375 41.144 39.000 -0.385 0.000 1.232 52 F HN 0.873 8.769 8.300 -0.503 0.102 0.461 53 Y N 0.492 120.365 120.300 -0.712 0.000 2.331 53 Y HA 0.859 5.206 4.550 -0.670 -0.199 0.338 53 Y C -2.301 173.276 175.900 -0.539 0.000 0.992 53 Y CA -3.073 54.582 58.100 -0.742 0.000 1.121 53 Y CB 1.348 39.207 38.460 -1.000 0.000 1.184 53 Y HN -0.135 7.638 8.280 -0.844 0.000 0.469 54 Y N 2.768 123.054 120.300 -0.023 0.000 2.487 54 Y HA 0.326 4.824 4.550 -0.085 0.000 0.337 54 Y C 1.223 177.220 175.900 0.161 0.000 1.076 54 Y CA -1.376 56.742 58.100 0.030 0.000 1.115 54 Y CB 3.538 42.045 38.460 0.078 0.000 1.235 54 Y HN 0.617 9.025 8.280 0.214 0.000 0.468 55 K N -0.096 120.482 120.400 0.296 0.000 2.160 55 K HA -0.339 4.154 4.320 0.289 0.000 0.206 55 K C -0.788 176.002 176.600 0.318 0.000 1.047 55 K CA 2.908 59.360 56.287 0.274 0.000 0.930 55 K CB 0.096 32.716 32.500 0.199 0.000 0.720 55 K HN 0.624 9.029 8.250 0.257 0.000 0.450 56 D N -5.745 114.826 120.400 0.286 0.000 2.677 56 D HA 0.052 4.986 4.640 0.491 0.000 0.298 56 D C -0.224 176.095 176.300 0.031 0.000 1.250 56 D CA -0.681 53.484 54.000 0.276 0.000 0.888 56 D CB 3.444 44.385 40.800 0.235 0.000 1.397 56 D HN -0.895 7.619 8.370 0.280 0.024 0.461 57 E N -0.837 119.263 120.200 -0.166 0.000 2.401 57 E HA -0.275 3.229 4.350 -1.409 0.000 0.199 57 E C 0.329 176.743 176.600 -0.309 0.000 1.023 57 E CA 2.169 58.174 56.400 -0.659 0.000 0.859 57 E CB -0.461 28.868 29.700 -0.618 0.000 0.780 57 E HN 0.249 8.697 8.360 0.146 0.000 0.523 58 K N -2.646 117.674 120.400 -0.132 0.000 2.097 58 K HA -0.254 4.001 4.320 -0.108 0.000 0.206 58 K C 0.476 176.972 176.600 -0.173 0.000 1.049 58 K CA 1.318 57.542 56.287 -0.105 0.000 0.933 58 K CB -0.275 32.203 32.500 -0.036 0.000 0.717 58 K HN -0.398 7.749 8.250 -0.054 0.071 0.442 59 E N -4.513 115.544 120.200 -0.238 0.000 2.389 59 E HA -0.356 3.373 4.350 -1.035 0.000 0.243 59 E C -0.106 176.284 176.600 -0.350 0.000 1.154 59 E CA 0.599 56.598 56.400 -0.668 0.000 0.723 59 E CB -1.670 27.540 29.700 -0.816 0.000 1.261 59 E HN -0.477 7.798 8.360 -0.114 0.016 0.390 60 E N -2.106 118.046 120.200 -0.080 0.000 2.023 60 E HA -0.225 4.097 4.350 -0.046 0.000 0.196 60 E C 0.113 176.737 176.600 0.040 0.000 1.003 60 E CA 2.321 58.713 56.400 -0.012 0.000 0.809 60 E CB 0.344 30.061 29.700 0.027 0.000 0.755 60 E HN 0.334 8.682 8.360 -0.020 0.000 0.449 61 S N -3.753 112.041 115.700 0.157 0.000 2.536 61 S HA 0.074 4.624 4.470 0.134 0.000 0.271 61 S C -1.514 173.183 174.600 0.161 0.000 1.134 61 S CA -0.716 57.572 58.200 0.146 0.000 0.897 61 S CB 2.263 65.486 63.200 0.038 0.000 1.094 61 S HN -0.484 7.953 8.310 0.212 0.000 0.473 62 I N 3.580 124.140 120.570 -0.017 0.000 2.581 62 I HA -0.227 3.307 4.170 -1.060 0.000 0.285 62 I C 0.543 176.403 176.117 -0.427 0.000 1.129 62 I CA 0.966 61.970 61.300 -0.494 0.000 1.397 62 I CB -0.196 37.493 38.000 -0.519 0.000 1.399 62 I HN 0.272 8.491 8.210 0.016 0.000 0.537 63 L N 6.602 127.460 121.223 -0.608 0.000 2.095 63 L HA 0.088 4.292 4.340 -0.227 0.000 0.204 63 L C 0.606 177.204 176.870 -0.453 0.000 1.080 63 L CA 0.937 55.514 54.840 -0.437 0.000 0.759 63 L CB 0.272 42.126 42.059 -0.341 0.000 0.914 63 L HN 0.167 7.874 8.230 -0.870 0.000 0.439 64 G N -3.667 104.595 108.800 -0.897 0.000 2.753 64 G HA2 0.243 4.102 3.960 -0.168 0.000 0.297 64 G HA3 0.243 4.210 3.960 0.010 0.000 0.297 64 G C -2.843 171.870 174.900 -0.311 0.000 1.430 64 G CA -0.295 44.580 45.100 -0.374 0.000 1.040 64 G HN -0.771 6.597 8.290 -1.537 0.000 0.530 65 S N 1.956 117.614 115.700 -0.070 0.000 2.503 65 S HA 0.824 5.468 4.470 0.028 -0.157 0.301 65 S C -1.013 173.558 174.600 -0.048 0.000 1.087 65 S CA -0.932 57.287 58.200 0.032 0.000 1.042 65 S CB 2.294 65.630 63.200 0.225 0.000 1.043 65 S HN 0.076 8.363 8.310 -0.039 0.000 0.489 66 I N 2.860 123.318 120.570 -0.186 0.000 2.512 66 I HA 0.453 4.549 4.170 -0.122 0.000 0.287 66 I C -2.609 173.353 176.117 -0.258 0.000 1.069 66 I CA -3.009 58.141 61.300 -0.250 0.000 1.056 66 I CB 3.254 40.930 38.000 -0.540 0.000 1.229 66 I HN -0.066 7.977 8.210 -0.278 0.000 0.429 67 P HA 0.127 4.500 4.420 -0.078 0.000 0.270 67 P C -0.836 176.456 177.300 -0.014 0.000 1.242 67 P CA -0.341 62.733 63.100 -0.042 0.000 0.768 67 P CB 0.051 31.786 31.700 0.057 0.000 0.820 68 L N 3.377 124.568 121.223 -0.054 0.000 2.416 68 L HA -0.029 4.308 4.340 -0.004 0.000 0.216 68 L C 1.409 178.375 176.870 0.161 0.000 1.098 68 L CA 0.825 55.678 54.840 0.022 0.000 0.840 68 L CB 0.332 42.359 42.059 -0.053 0.000 0.981 68 L HN 0.325 8.493 8.230 -0.103 0.000 0.462 69 L N -1.212 120.072 121.223 0.102 0.000 2.447 69 L HA -0.185 4.422 4.340 0.090 -0.214 0.225 69 L C -0.058 176.893 176.870 0.135 0.000 1.148 69 L CA 1.914 56.813 54.840 0.099 0.000 0.808 69 L CB 0.147 42.243 42.059 0.062 0.000 0.928 69 L HN -0.303 7.958 8.230 0.052 0.000 0.448 70 S N -1.635 114.190 115.700 0.208 0.000 2.592 70 S HA 0.048 4.590 4.470 0.119 0.000 0.243 70 S C -1.598 173.100 174.600 0.163 0.000 1.160 70 S CA -0.129 58.153 58.200 0.136 0.000 1.145 70 S CB 0.997 64.143 63.200 -0.090 0.000 0.909 70 S HN -0.688 7.709 8.310 0.285 0.084 0.487 71 F N -0.974 119.049 119.950 0.121 0.000 2.685 71 F HA 0.207 4.978 4.527 0.216 -0.115 0.315 71 F C -1.129 174.740 175.800 0.114 0.000 1.126 71 F CA -0.828 57.264 58.000 0.153 0.000 0.950 71 F CB 5.078 44.166 39.000 0.146 0.000 1.360 71 F HN -0.423 8.020 8.300 0.344 0.064 0.469 72 R N 0.616 121.290 120.500 0.289 0.000 2.564 72 R HA 0.324 4.761 4.340 0.162 0.000 0.282 72 R C -0.889 175.520 176.300 0.181 0.000 1.573 72 R CA -1.265 54.942 56.100 0.179 0.000 1.588 72 R CB -0.458 29.902 30.300 0.100 0.000 1.154 72 R HN 0.278 8.748 8.270 0.334 0.000 0.606 73 V N 3.243 123.276 119.914 0.199 0.000 2.928 73 V HA -0.279 4.099 4.120 0.203 -0.136 0.307 73 V C -0.233 175.944 176.094 0.138 0.000 1.105 73 V CA 1.281 63.695 62.300 0.189 0.000 1.223 73 V CB -0.321 31.627 31.823 0.208 0.000 0.930 73 V HN 0.299 8.614 8.190 0.208 0.000 0.499 74 A N 4.811 127.710 122.820 0.131 0.000 2.573 74 A HA 0.088 4.465 4.320 0.096 0.000 0.299 74 A C -2.448 175.197 177.584 0.102 0.000 1.060 74 A CA -0.496 51.599 52.037 0.097 0.000 0.736 74 A CB 2.811 21.850 19.000 0.065 0.000 1.280 74 A HN -0.155 8.085 8.150 0.149 0.000 0.401 75 A N 3.989 126.875 122.820 0.109 0.000 2.565 75 A HA -0.038 4.525 4.320 0.199 -0.123 0.237 75 A C 0.689 178.323 177.584 0.083 0.000 1.053 75 A CA 0.289 52.402 52.037 0.126 0.000 0.755 75 A CB 0.110 19.171 19.000 0.102 0.000 0.980 75 A HN 0.183 8.388 8.150 0.091 0.000 0.506 76 V N 0.814 120.781 119.914 0.088 0.000 2.953 76 V HA -0.291 3.842 4.120 0.022 0.000 0.304 76 V C -0.169 175.973 176.094 0.080 0.000 1.138 76 V CA 0.840 63.186 62.300 0.076 0.000 1.266 76 V CB 0.196 32.108 31.823 0.148 0.000 0.923 76 V HN -0.244 7.919 8.190 0.133 0.107 0.505 77 Q N 2.957 122.807 119.800 0.084 0.000 2.454 77 Q HA 0.075 4.448 4.340 0.055 0.000 0.247 77 Q C 0.104 176.141 176.000 0.061 0.000 1.028 77 Q CA -0.909 54.934 55.803 0.067 0.000 0.910 77 Q CB -0.149 28.629 28.738 0.066 0.000 1.276 77 Q HN 0.001 8.332 8.270 0.102 0.000 0.489 78 P HA -0.003 4.434 4.420 0.029 0.000 0.239 78 P C -1.234 176.084 177.300 0.030 0.000 1.184 78 P CA 1.277 64.396 63.100 0.032 0.000 0.760 78 P CB 0.159 31.874 31.700 0.025 0.000 0.884 79 S N -3.684 112.040 115.700 0.039 0.000 2.846 79 S HA 0.121 4.606 4.470 0.025 0.000 0.249 79 S C -0.233 174.393 174.600 0.043 0.000 1.028 79 S CA -1.351 56.869 58.200 0.033 0.000 1.043 79 S CB 1.061 64.277 63.200 0.027 0.000 0.990 79 S HN -0.512 7.722 8.310 0.047 0.104 0.564 80 D N 2.462 122.902 120.400 0.067 0.000 2.349 80 D HA -0.129 4.568 4.640 0.095 0.000 0.239 80 D C -0.139 176.194 176.300 0.055 0.000 1.315 80 D CA 0.208 54.264 54.000 0.093 0.000 0.937 80 D CB 0.302 41.202 40.800 0.166 0.000 1.133 80 D HN -0.531 7.725 8.370 0.069 0.155 0.489 81 N N -1.704 117.017 118.700 0.035 0.000 2.453 81 N HA 0.064 4.810 4.740 0.010 0.000 0.270 81 N C -1.227 174.299 175.510 0.027 0.000 1.195 81 N CA -0.248 52.803 53.050 0.002 0.000 0.902 81 N CB 0.270 38.726 38.487 -0.051 0.000 1.186 81 N HN 0.042 8.444 8.380 0.037 0.000 0.510 82 I N 0.000 120.621 120.570 0.084 0.000 2.355 82 I HA 0.076 4.364 4.170 0.197 0.000 0.288 82 I C -0.072 176.097 176.117 0.088 0.000 0.999 82 I CA -1.542 59.850 61.300 0.154 0.000 1.163 82 I CB -0.206 37.941 38.000 0.244 0.000 1.316 82 I HN -0.308 8.154 8.210 0.086 -0.201 0.454 83 S N 6.824 122.578 115.700 0.090 0.000 2.356 83 S HA -0.238 4.239 4.470 0.012 0.000 0.223 83 S C 0.267 174.840 174.600 -0.045 0.000 1.032 83 S CA 1.913 60.127 58.200 0.023 0.000 1.005 83 S CB 0.471 63.693 63.200 0.037 0.000 0.867 83 S HN 0.348 8.753 8.310 0.157 0.000 0.449 84 R N 0.538 120.976 120.500 -0.103 0.000 2.643 84 R HA -0.082 4.141 4.340 -0.194 0.000 0.270 84 R C -1.325 174.864 176.300 -0.185 0.000 1.061 84 R CA 0.229 56.199 56.100 -0.215 0.000 1.107 84 R CB 0.588 30.623 30.300 -0.442 0.000 0.999 84 R HN -0.296 7.934 8.270 -0.068 0.000 0.460 85 K N 0.522 120.775 120.400 -0.245 0.000 2.209 85 K HA 0.023 4.192 4.320 -0.253 0.000 0.238 85 K C -0.656 175.744 176.600 -0.335 0.000 1.028 85 K CA -0.695 55.358 56.287 -0.390 0.000 0.935 85 K CB 1.321 33.403 32.500 -0.697 0.000 1.162 85 K HN 0.197 8.306 8.250 -0.234 0.000 0.485 86 H N -5.152 113.932 119.070 0.022 0.000 2.677 86 H HA -0.290 4.421 4.556 0.071 -0.113 0.321 86 H C -1.424 173.991 175.328 0.146 0.000 1.171 86 H CA 0.029 56.115 56.048 0.063 0.000 1.139 86 H CB -2.479 27.304 29.762 0.036 0.000 1.515 86 H HN 0.417 8.416 8.280 -0.470 0.000 0.423 87 T N -1.704 112.980 114.554 0.216 0.000 2.945 87 T HA 0.496 5.140 4.350 0.336 -0.093 0.286 87 T C -1.015 173.922 174.700 0.395 0.000 1.025 87 T CA -0.580 61.683 62.100 0.271 0.000 1.039 87 T CB 3.124 72.076 68.868 0.141 0.000 1.068 87 T HN -0.503 7.816 8.240 0.132 0.000 0.497 88 F N -0.442 119.548 119.950 0.068 0.000 2.574 88 F HA 0.510 5.100 4.527 -0.024 -0.078 0.313 88 F C -2.927 172.815 175.800 -0.097 0.000 1.130 88 F CA -2.779 55.229 58.000 0.013 0.000 0.936 88 F CB 2.751 41.796 39.000 0.074 0.000 1.219 88 F HN 1.034 9.145 8.300 -0.124 0.114 0.445 89 K N -1.019 119.201 120.400 -0.300 0.000 2.375 89 K HA 0.441 4.410 4.320 -0.674 -0.054 0.249 89 K C -1.924 174.543 176.600 -0.222 0.000 0.942 89 K CA -2.236 53.636 56.287 -0.691 0.000 0.806 89 K CB 2.833 34.127 32.500 -2.010 0.000 1.227 89 K HN 0.022 8.180 8.250 -0.153 0.000 0.430 90 A N 0.294 123.077 122.820 -0.063 0.000 2.331 90 A HA 0.466 4.907 4.320 0.201 0.000 0.320 90 A C -2.283 175.554 177.584 0.422 0.000 1.138 90 A CA -1.689 50.476 52.037 0.215 0.000 0.790 90 A CB 2.573 21.723 19.000 0.251 0.000 1.206 90 A HN 0.370 8.323 8.150 -0.146 0.110 0.470 91 E N 4.801 125.281 120.200 0.467 0.000 2.266 91 E HA 0.451 5.263 4.350 0.494 -0.166 0.268 91 E C -1.268 175.346 176.600 0.025 0.000 0.879 91 E CA -1.626 54.980 56.400 0.345 0.000 0.762 91 E CB 3.136 32.908 29.700 0.120 0.000 1.199 91 E HN 0.320 8.891 8.360 0.352 0.000 0.422 92 H N 5.439 124.143 119.070 -0.611 0.000 2.652 92 H HA 0.102 4.189 4.556 -0.782 0.000 0.274 92 H C -0.506 174.592 175.328 -0.383 0.000 1.021 92 H CA -0.577 54.916 56.048 -0.925 0.000 1.187 92 H CB 1.588 30.340 29.762 -1.684 0.000 1.505 92 H HN -0.319 7.837 8.280 -0.208 0.000 0.530 93 A N -1.280 121.317 122.820 -0.372 0.000 2.687 93 A HA -0.305 3.906 4.320 -0.182 0.000 0.299 93 A C -1.190 176.141 177.584 -0.422 0.000 1.497 93 A CA 0.963 52.812 52.037 -0.313 0.000 0.751 93 A CB -1.746 17.102 19.000 -0.255 0.000 1.048 93 A HN 0.430 8.397 8.150 -0.215 0.055 0.464 94 G N -4.880 103.708 108.800 -0.352 0.000 4.178 94 G HA2 -0.095 3.771 3.960 -0.155 0.000 0.188 94 G HA3 -0.095 3.649 3.960 -0.360 0.000 0.188 94 G C -0.363 174.545 174.900 0.012 0.000 0.968 94 G CA 0.368 45.337 45.100 -0.218 0.000 0.965 94 G HN -0.051 8.095 8.290 -0.240 0.000 0.396 95 V N 1.001 121.014 119.914 0.165 0.000 2.635 95 V HA 0.130 4.321 4.120 0.118 0.000 0.233 95 V C -0.001 176.156 176.094 0.104 0.000 1.097 95 V CA 0.861 63.265 62.300 0.172 0.000 1.134 95 V CB 1.116 33.094 31.823 0.258 0.000 0.841 95 V HN -0.274 8.046 8.190 0.218 0.000 0.496 96 R N -3.009 117.581 120.500 0.149 0.000 2.855 96 R HA 0.224 4.577 4.340 0.023 0.000 0.274 96 R C -2.313 174.096 176.300 0.181 0.000 0.997 96 R CA -0.415 55.727 56.100 0.070 0.000 0.856 96 R CB 1.453 31.706 30.300 -0.078 0.000 1.378 96 R HN -0.368 8.039 8.270 0.228 0.000 0.462 97 T N 1.682 116.275 114.554 0.066 0.000 2.892 97 T HA 0.710 5.454 4.350 0.339 -0.190 0.311 97 T C -0.838 173.905 174.700 0.073 0.000 1.033 97 T CA -0.365 61.837 62.100 0.170 0.000 0.991 97 T CB 0.824 69.810 68.868 0.197 0.000 0.981 97 T HN 0.127 8.343 8.240 -0.040 0.000 0.457 98 Y N 6.354 126.692 120.300 0.063 0.000 2.298 98 Y HA 0.016 4.510 4.550 -0.093 0.000 0.329 98 Y C -1.126 174.548 175.900 -0.377 0.000 1.293 98 Y CA -0.348 57.647 58.100 -0.175 0.000 1.388 98 Y CB 2.090 40.371 38.460 -0.297 0.000 1.309 98 Y HN 0.470 8.925 8.280 0.292 0.000 0.544 99 F N -2.609 116.870 119.950 -0.784 0.000 2.599 99 F HA 0.218 4.515 4.527 -0.555 -0.103 0.311 99 F C -0.956 174.066 175.800 -1.297 0.000 1.076 99 F CA -0.742 56.803 58.000 -0.759 0.000 0.937 99 F CB 4.769 43.572 39.000 -0.329 0.000 1.282 99 F HN 0.074 8.082 8.300 -0.488 0.000 0.460 100 F N -0.593 119.186 119.950 -0.284 0.000 2.722 100 F HA 0.394 4.992 4.527 -0.158 -0.166 0.336 100 F C -1.520 173.804 175.800 -0.792 0.000 1.216 100 F CA -0.770 56.836 58.000 -0.657 0.000 1.065 100 F CB 3.587 41.800 39.000 -1.311 0.000 1.325 100 F HN 0.712 8.630 8.300 -0.492 0.087 0.524 101 S N 2.163 117.758 115.700 -0.174 0.000 2.646 101 S HA 0.300 4.730 4.470 -0.067 0.000 0.276 101 S C -1.640 172.979 174.600 0.031 0.000 1.222 101 S CA -1.659 56.408 58.200 -0.222 0.000 1.014 101 S CB 1.367 64.067 63.200 -0.834 0.000 0.991 101 S HN -0.079 8.245 8.310 0.023 0.000 0.533 102 A N 4.453 127.347 122.820 0.124 0.000 2.393 102 A HA 0.475 4.925 4.320 0.217 0.000 0.306 102 A C -0.330 177.290 177.584 0.060 0.000 1.050 102 A CA -0.860 51.292 52.037 0.192 0.000 0.724 102 A CB 2.748 21.940 19.000 0.320 0.000 1.248 102 A HN -0.292 7.913 8.150 0.092 0.000 0.424 103 E N 1.937 122.158 120.200 0.035 0.000 2.038 103 E HA -0.333 3.948 4.350 -0.115 0.000 0.195 103 E C -0.322 176.288 176.600 0.017 0.000 1.000 103 E CA 2.715 59.106 56.400 -0.015 0.000 0.803 103 E CB 0.435 30.158 29.700 0.038 0.000 0.750 103 E HN 0.402 8.838 8.360 0.126 0.000 0.448 104 S N -6.153 109.535 115.700 -0.020 0.000 2.578 104 S HA 0.416 4.717 4.470 -0.282 0.000 0.301 104 S C -1.240 173.175 174.600 -0.308 0.000 1.091 104 S CA -2.662 55.427 58.200 -0.185 0.000 1.032 104 S CB 2.377 65.519 63.200 -0.097 0.000 1.064 104 S HN -0.524 7.811 8.310 0.042 0.000 0.508 105 P HA 0.071 4.318 4.420 -0.289 0.000 0.226 105 P C 0.631 177.834 177.300 -0.162 0.000 1.153 105 P CA 1.664 64.501 63.100 -0.438 0.000 0.777 105 P CB 0.355 31.772 31.700 -0.471 0.000 0.794 106 E N -1.666 118.451 120.200 -0.139 0.000 2.107 106 E HA -0.149 4.333 4.350 -0.080 -0.181 0.191 106 E C 2.476 179.036 176.600 -0.067 0.000 0.982 106 E CA 3.166 59.515 56.400 -0.085 0.000 0.809 106 E CB -0.654 29.003 29.700 -0.071 0.000 0.756 106 E HN 0.462 8.669 8.360 -0.172 0.050 0.459 107 E N -0.585 119.601 120.200 -0.024 0.000 2.046 107 E HA -0.269 4.055 4.350 -0.043 0.000 0.190 107 E C 2.048 178.697 176.600 0.080 0.000 0.982 107 E CA 2.849 59.278 56.400 0.047 0.000 0.800 107 E CB -0.395 29.420 29.700 0.191 0.000 0.756 107 E HN -0.618 7.726 8.360 -0.027 0.000 0.449 108 Q N 0.221 120.030 119.800 0.016 0.000 2.014 108 Q HA -0.461 3.582 4.340 -0.495 0.000 0.207 108 Q C 1.876 177.727 176.000 -0.249 0.000 0.993 108 Q CA 3.768 59.447 55.803 -0.207 0.000 0.850 108 Q CB 0.047 28.764 28.738 -0.035 0.000 0.916 108 Q HN -0.593 7.694 8.270 0.028 0.000 0.417 109 E N -1.075 119.053 120.200 -0.120 0.000 2.070 109 E HA -0.382 3.914 4.350 -0.090 0.000 0.197 109 E C 2.131 178.665 176.600 -0.109 0.000 1.004 109 E CA 2.788 59.130 56.400 -0.096 0.000 0.805 109 E CB -0.653 29.011 29.700 -0.059 0.000 0.744 109 E HN -0.590 7.722 8.360 -0.079 0.000 0.451 110 A N -0.163 122.580 122.820 -0.129 0.000 1.908 110 A HA -0.280 3.952 4.320 -0.148 0.000 0.218 110 A C 2.020 179.478 177.584 -0.209 0.000 1.181 110 A CA 2.584 54.512 52.037 -0.183 0.000 0.627 110 A CB -0.748 18.104 19.000 -0.246 0.000 0.818 110 A HN -0.589 7.491 8.150 -0.117 0.000 0.445 111 W N -1.933 119.216 121.300 -0.251 0.000 2.335 111 W HA -0.415 4.135 4.660 -0.182 0.000 0.311 111 W C 2.052 178.428 176.519 -0.238 0.000 1.213 111 W CA 3.600 60.777 57.345 -0.279 0.000 1.274 111 W CB 0.035 29.210 29.460 -0.476 0.000 1.148 111 W HN 0.036 8.082 8.180 -0.099 0.074 0.498 112 I N -1.666 118.876 120.570 -0.047 0.000 2.335 112 I HA -0.689 3.510 4.170 0.048 0.000 0.251 112 I C 2.560 178.685 176.117 0.013 0.000 1.129 112 I CA 3.866 65.160 61.300 -0.011 0.000 1.402 112 I CB -0.448 37.528 38.000 -0.041 0.000 1.069 112 I HN 0.101 8.218 8.210 -0.155 0.000 0.424 113 Q N -1.638 118.148 119.800 -0.024 0.000 2.096 113 Q HA -0.347 3.984 4.340 -0.015 0.000 0.204 113 Q C 2.319 178.310 176.000 -0.014 0.000 0.982 113 Q CA 3.336 59.123 55.803 -0.028 0.000 0.850 113 Q CB -0.473 28.229 28.738 -0.061 0.000 0.901 113 Q HN -0.226 7.894 8.270 -0.052 0.119 0.422 114 A N -0.471 122.339 122.820 -0.017 0.000 1.861 114 A HA -0.125 4.185 4.320 -0.016 0.000 0.212 114 A C 2.060 179.674 177.584 0.050 0.000 1.199 114 A CA 2.553 54.589 52.037 -0.002 0.000 0.613 114 A CB -0.665 18.310 19.000 -0.042 0.000 0.846 114 A HN -0.645 7.486 8.150 -0.032 0.000 0.446 115 M N -2.094 117.572 119.600 0.111 0.000 2.059 115 M HA -0.426 4.105 4.480 0.084 0.000 0.259 115 M C 2.393 178.750 176.300 0.095 0.000 1.072 115 M CA 4.243 59.612 55.300 0.115 0.000 1.117 115 M CB -0.190 32.514 32.600 0.173 0.000 1.320 115 M HN 0.645 9.026 8.290 0.152 0.000 0.408 116 G N -2.904 105.954 108.800 0.097 0.000 2.513 116 G HA2 -0.411 3.617 3.960 0.114 0.000 0.219 116 G HA3 -0.411 3.670 3.960 0.076 -0.075 0.219 116 G C 1.214 176.156 174.900 0.070 0.000 1.160 116 G CA 2.277 47.431 45.100 0.089 0.000 0.767 116 G HN 0.173 8.408 8.290 0.098 0.114 0.571 117 E N 1.491 121.720 120.200 0.048 0.000 2.015 117 E HA -0.282 4.091 4.350 0.038 0.000 0.191 117 E C 2.622 179.246 176.600 0.040 0.000 0.991 117 E CA 2.591 59.013 56.400 0.036 0.000 0.802 117 E CB -0.131 29.580 29.700 0.019 0.000 0.759 117 E HN -0.768 7.617 8.360 0.042 0.000 0.447 118 A N -0.971 121.870 122.820 0.035 0.000 2.093 118 A HA -0.346 3.988 4.320 0.024 0.000 0.222 118 A C 1.895 179.506 177.584 0.044 0.000 1.162 118 A CA 2.671 54.726 52.037 0.030 0.000 0.655 118 A CB -0.652 18.358 19.000 0.016 0.000 0.805 118 A HN 0.255 8.320 8.150 0.033 0.105 0.461 119 A N -2.526 120.334 122.820 0.067 0.000 1.872 119 A HA -0.207 4.290 4.320 0.103 -0.115 0.214 119 A C 0.944 178.584 177.584 0.094 0.000 1.187 119 A CA 0.894 52.992 52.037 0.102 0.000 0.614 119 A CB -0.085 19.002 19.000 0.146 0.000 0.826 119 A HN -0.105 7.933 8.150 0.069 0.153 0.442 120 R N -1.963 118.583 120.500 0.077 0.000 2.547 120 R HA -0.313 4.068 4.340 0.068 0.000 0.269 120 R C 0.164 176.497 176.300 0.056 0.000 0.968 120 R CA 0.856 56.994 56.100 0.063 0.000 1.101 120 R CB 0.204 30.533 30.300 0.047 0.000 0.898 120 R HN -0.652 7.662 8.270 0.073 0.000 0.416 121 V N 2.132 122.077 119.914 0.052 0.000 3.431 121 V HA 0.015 4.163 4.120 0.046 0.000 0.253 121 V C 0.770 176.885 176.094 0.035 0.000 1.184 121 V CA 0.751 63.078 62.300 0.046 0.000 1.104 121 V CB -0.132 31.720 31.823 0.049 0.000 0.799 121 V HN 0.210 8.430 8.190 0.051 0.000 0.462 122 Q N 0.000 119.819 119.800 0.032 0.000 2.315 122 Q HA 0.000 4.354 4.340 0.023 0.000 0.214 122 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 122 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 122 Q HN 0.000 8.291 8.270 0.035 0.000 0.481