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 1rch_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 5.435 126.654 121.223 -0.006 0.000 2.325 2 L HA 0.139 4.472 4.340 -0.013 0.000 0.284 2 L C -0.008 176.850 176.870 -0.020 0.000 1.089 2 L CA -0.118 54.718 54.840 -0.008 0.000 0.836 2 L CB 0.391 42.454 42.059 0.007 0.000 1.184 2 L HN 0.402 8.633 8.230 0.002 0.000 0.444 3 K N 4.594 124.974 120.400 -0.033 0.000 2.278 3 K HA 0.028 4.307 4.320 -0.069 0.000 0.237 3 K C -0.650 175.915 176.600 -0.059 0.000 1.229 3 K CA -0.596 55.658 56.287 -0.055 0.000 1.155 3 K CB -1.764 30.704 32.500 -0.054 0.000 1.590 3 K HN 0.436 8.669 8.250 -0.030 0.000 0.290 4 Q N -0.198 119.570 119.800 -0.054 0.000 2.527 4 Q HA 0.124 4.424 4.340 -0.066 0.000 0.280 4 Q C -1.718 174.268 176.000 -0.023 0.000 0.977 4 Q CA -0.493 55.279 55.803 -0.051 0.000 0.837 4 Q CB 3.753 32.462 28.738 -0.049 0.000 1.454 4 Q HN -0.245 7.962 8.270 -0.042 0.038 0.387 5 V N 3.589 123.488 119.914 -0.024 0.000 2.530 5 V HA 0.237 4.661 4.120 0.150 -0.213 0.282 5 V C -0.473 175.583 176.094 -0.065 0.000 1.048 5 V CA -0.565 61.755 62.300 0.033 0.000 0.997 5 V CB 0.506 32.356 31.823 0.045 0.000 0.987 5 V HN 0.091 8.248 8.190 -0.056 0.000 0.477 6 E N 6.081 126.266 120.200 -0.025 0.000 2.293 6 E HA 0.593 4.946 4.350 -0.266 -0.163 0.270 6 E C -0.988 175.528 176.600 -0.140 0.000 0.879 6 E CA -1.644 54.678 56.400 -0.129 0.000 0.756 6 E CB 3.881 33.612 29.700 0.051 0.000 1.208 6 E HN -0.146 8.254 8.360 0.068 0.000 0.428 7 I N 2.315 122.672 120.570 -0.354 0.000 2.641 7 I HA 0.203 4.321 4.170 -0.086 0.000 0.275 7 I C -1.686 174.252 176.117 -0.298 0.000 1.129 7 I CA -0.535 60.620 61.300 -0.242 0.000 1.094 7 I CB 1.151 38.994 38.000 -0.261 0.000 1.232 7 I HN 0.184 8.051 8.210 -0.572 0.000 0.503 8 F N 7.884 127.824 119.950 -0.017 0.000 2.405 8 F HA 0.569 5.321 4.527 0.003 -0.224 0.358 8 F C 0.380 176.204 175.800 0.040 0.000 1.151 8 F CA -1.126 56.883 58.000 0.015 0.000 1.161 8 F CB 0.388 39.410 39.000 0.038 0.000 1.245 8 F HN -0.016 8.491 8.300 0.345 0.000 0.545 9 T N 1.385 116.032 114.554 0.155 0.000 2.882 9 T HA 0.089 4.536 4.350 0.162 0.000 0.287 9 T C -0.834 173.963 174.700 0.161 0.000 0.992 9 T CA -1.038 61.150 62.100 0.146 0.000 1.076 9 T CB 1.210 70.142 68.868 0.106 0.000 0.961 9 T HN 0.062 8.359 8.240 0.095 0.000 0.490 10 D N 3.205 123.703 120.400 0.163 0.000 2.419 10 D HA 0.211 4.931 4.640 0.133 0.000 0.219 10 D C -1.224 175.164 176.300 0.146 0.000 1.349 10 D CA 0.031 54.115 54.000 0.140 0.000 0.964 10 D CB 3.136 44.006 40.800 0.117 0.000 1.463 10 D HN -0.223 8.257 8.370 0.183 0.000 0.573 11 G N 1.482 110.368 108.800 0.142 0.000 2.606 11 G HA2 0.183 4.265 3.960 0.203 0.000 0.252 11 G HA3 0.183 4.404 3.960 0.133 -0.182 0.252 11 G C -1.316 173.651 174.900 0.112 0.000 1.206 11 G CA -0.169 45.020 45.100 0.149 0.000 0.861 11 G HN 0.192 8.562 8.290 0.133 0.000 0.561 12 S N -2.105 113.662 115.700 0.111 0.000 2.740 12 S HA 0.210 4.719 4.470 0.065 0.000 0.244 12 S C -0.658 173.983 174.600 0.068 0.000 1.101 12 S CA -1.482 56.765 58.200 0.077 0.000 1.123 12 S CB 0.457 63.694 63.200 0.063 0.000 1.012 12 S HN 0.170 8.478 8.310 0.142 0.087 0.491 13 C N 3.296 122.633 119.300 0.061 0.000 2.373 13 C HA 0.063 4.547 4.460 0.040 0.000 0.354 13 C C 0.116 175.125 174.990 0.032 0.000 1.249 13 C CA 0.655 59.696 59.018 0.039 0.000 1.784 13 C CB 0.212 27.964 27.740 0.020 0.000 2.408 13 C HN 0.150 8.420 8.230 0.066 0.000 0.542 14 L N 6.642 127.881 121.223 0.026 0.000 2.202 14 L HA 0.078 4.433 4.340 0.026 0.000 0.205 14 L C 0.448 177.329 176.870 0.019 0.000 1.083 14 L CA 0.377 55.231 54.840 0.023 0.000 0.790 14 L CB 0.206 42.277 42.059 0.021 0.000 0.942 14 L HN 0.642 8.888 8.230 0.026 0.000 0.452 15 G N -2.738 106.071 108.800 0.015 0.000 2.940 15 G HA2 0.046 4.016 3.960 0.017 0.000 0.164 15 G HA3 0.046 4.127 3.960 0.011 -0.114 0.164 15 G C -2.645 172.263 174.900 0.013 0.000 1.326 15 G CA -0.651 44.457 45.100 0.014 0.000 1.020 15 G HN -0.475 7.822 8.290 0.012 0.000 0.586 16 N N -1.890 116.820 118.700 0.016 0.000 3.506 16 N HA 0.081 4.830 4.740 0.015 0.000 0.174 16 N C -2.310 173.226 175.510 0.044 0.000 1.488 16 N CA -0.587 52.477 53.050 0.024 0.000 0.834 16 N CB 0.797 39.300 38.487 0.028 0.000 1.677 16 N HN -0.045 8.346 8.380 0.018 0.000 0.654 17 P HA 0.410 4.962 4.420 -0.017 -0.143 0.277 17 P C -1.322 175.970 177.300 -0.013 0.000 1.271 17 P CA -0.821 62.277 63.100 -0.004 0.000 0.795 17 P CB 1.613 33.283 31.700 -0.049 0.000 1.101 18 G N -3.155 105.624 108.800 -0.036 0.000 2.506 18 G HA2 0.121 4.076 3.960 -0.008 0.000 0.292 18 G HA3 0.121 4.159 3.960 -0.001 -0.079 0.292 18 G C -3.162 171.731 174.900 -0.010 0.000 1.425 18 G CA 0.071 45.163 45.100 -0.014 0.000 0.788 18 G HN -0.634 7.689 8.290 -0.068 -0.073 0.490 19 P HA 0.049 4.542 4.420 0.027 -0.057 0.268 19 P C -1.397 175.924 177.300 0.034 0.000 1.485 19 P CA -0.590 62.523 63.100 0.021 0.000 1.102 19 P CB -0.686 31.023 31.700 0.015 0.000 1.501 20 G N 1.932 110.767 108.800 0.058 0.000 2.947 20 G HA2 0.526 4.511 3.960 0.057 0.000 0.293 20 G HA3 0.526 4.652 3.960 0.064 -0.128 0.293 20 G C -2.830 172.161 174.900 0.151 0.000 1.243 20 G CA -0.480 44.666 45.100 0.076 0.000 0.802 20 G HN -0.600 7.732 8.290 0.069 0.000 0.560 21 G N -2.731 106.171 108.800 0.171 0.000 2.694 21 G HA2 0.573 4.864 3.960 0.552 0.000 0.246 21 G HA3 0.573 4.813 3.960 0.178 -0.173 0.246 21 G C -3.160 171.932 174.900 0.319 0.000 1.205 21 G CA 0.235 45.514 45.100 0.298 0.000 0.891 21 G HN 0.039 8.275 8.290 0.127 0.130 0.515 22 Y N -2.374 118.024 120.300 0.164 0.000 2.358 22 Y HA 0.397 5.008 4.550 0.101 0.000 0.324 22 Y C -2.388 173.585 175.900 0.122 0.000 1.123 22 Y CA -1.943 56.233 58.100 0.128 0.000 1.067 22 Y CB 1.689 40.233 38.460 0.140 0.000 1.230 22 Y HN -0.487 7.754 8.280 -0.065 0.000 0.429 23 G N 1.886 110.737 108.800 0.086 0.000 2.530 23 G HA2 0.576 4.727 3.960 -0.058 0.000 0.316 23 G HA3 0.576 4.546 3.960 0.017 0.000 0.316 23 G C -3.093 171.897 174.900 0.150 0.000 1.298 23 G CA -1.661 43.463 45.100 0.040 0.000 0.948 23 G HN 0.438 8.816 8.290 0.148 0.000 0.486 24 A N 3.816 126.748 122.820 0.186 0.000 2.455 24 A HA 0.858 5.425 4.320 0.195 -0.130 0.300 24 A C -2.092 175.633 177.584 0.235 0.000 1.040 24 A CA -1.581 50.583 52.037 0.212 0.000 0.697 24 A CB 3.693 22.813 19.000 0.201 0.000 1.265 24 A HN -0.071 8.193 8.150 0.190 0.000 0.407 25 I N 2.337 123.047 120.570 0.232 0.000 2.301 25 I HA 0.069 4.355 4.170 0.192 0.000 0.292 25 I C -1.476 174.822 176.117 0.302 0.000 1.046 25 I CA -0.012 61.418 61.300 0.217 0.000 1.282 25 I CB 0.345 38.403 38.000 0.097 0.000 1.409 25 I HN 0.011 8.374 8.210 0.256 0.000 0.484 26 L N 8.035 129.433 121.223 0.292 0.000 2.334 26 L HA 0.538 5.227 4.340 0.210 -0.223 0.277 26 L C -1.441 175.573 176.870 0.241 0.000 1.075 26 L CA -1.218 53.781 54.840 0.264 0.000 0.804 26 L CB 2.901 45.168 42.059 0.348 0.000 1.174 26 L HN 0.787 9.206 8.230 0.315 0.000 0.438 27 R N 4.517 125.153 120.500 0.226 0.000 2.358 27 R HA 0.253 4.705 4.340 0.186 0.000 0.309 27 R C -2.092 174.350 176.300 0.236 0.000 1.026 27 R CA -0.945 55.276 56.100 0.203 0.000 0.909 27 R CB 1.622 32.034 30.300 0.187 0.000 1.153 27 R HN -0.060 8.329 8.270 0.199 0.000 0.515 28 Y N 5.431 125.766 120.300 0.059 0.000 2.782 28 Y HA 0.240 4.799 4.550 0.015 0.000 0.329 28 Y C -0.430 175.483 175.900 0.021 0.000 1.192 28 Y CA -1.825 56.296 58.100 0.035 0.000 1.216 28 Y CB 3.291 41.786 38.460 0.059 0.000 1.447 28 Y HN 0.208 8.668 8.280 0.299 0.000 0.616 29 R N 1.795 122.039 120.500 -0.426 0.000 2.723 29 R HA -0.206 3.970 4.340 -0.274 0.000 0.358 29 R C 0.330 176.576 176.300 -0.090 0.000 0.966 29 R CA 0.634 56.547 56.100 -0.313 0.000 1.022 29 R CB -2.269 27.780 30.300 -0.418 0.000 0.945 29 R HN 0.429 7.921 8.270 -1.296 0.000 0.420 30 G N 3.538 112.308 108.800 -0.049 0.000 2.361 30 G HA2 -0.471 3.484 3.960 -0.008 0.000 0.294 30 G HA3 -0.471 3.475 3.960 -0.023 0.000 0.294 30 G C -1.078 173.833 174.900 0.018 0.000 1.004 30 G CA 0.475 45.567 45.100 -0.014 0.000 0.870 30 G HN 0.201 8.456 8.290 -0.058 0.000 0.510 31 R N -2.276 118.257 120.500 0.055 0.000 2.659 31 R HA 0.047 4.417 4.340 0.050 0.000 0.290 31 R C -1.935 174.437 176.300 0.119 0.000 1.253 31 R CA -1.142 55.006 56.100 0.080 0.000 1.010 31 R CB 3.077 33.436 30.300 0.099 0.000 1.236 31 R HN -0.431 7.763 8.270 0.068 0.117 0.413 32 E N 5.235 125.485 120.200 0.082 0.000 2.159 32 E HA -0.070 4.462 4.350 0.132 -0.103 0.272 32 E C -0.692 175.956 176.600 0.080 0.000 1.138 32 E CA 0.391 56.846 56.400 0.093 0.000 0.915 32 E CB 0.203 29.936 29.700 0.056 0.000 1.028 32 E HN 0.325 8.717 8.360 0.054 0.000 0.423 33 K N 6.304 126.783 120.400 0.131 0.000 2.110 33 K HA 0.213 4.508 4.320 -0.041 0.000 0.263 33 K C -1.322 175.330 176.600 0.087 0.000 0.975 33 K CA -0.766 55.557 56.287 0.060 0.000 0.895 33 K CB 2.221 34.791 32.500 0.117 0.000 1.060 33 K HN -0.036 8.257 8.250 0.198 0.075 0.448 34 T N 1.909 116.365 114.554 -0.164 0.000 2.863 34 T HA 0.563 5.164 4.350 0.197 -0.132 0.285 34 T C -0.471 174.011 174.700 -0.363 0.000 1.009 34 T CA -0.545 61.517 62.100 -0.063 0.000 0.989 34 T CB 2.126 70.956 68.868 -0.063 0.000 1.004 34 T HN 0.185 8.231 8.240 -0.324 0.000 0.455 35 F N 5.248 125.188 119.950 -0.018 0.000 2.810 35 F HA 0.252 4.745 4.527 -0.057 0.000 0.373 35 F C -1.786 173.897 175.800 -0.195 0.000 1.174 35 F CA -0.233 57.741 58.000 -0.043 0.000 1.141 35 F CB 1.497 40.546 39.000 0.082 0.000 1.420 35 F HN 0.189 8.705 8.300 0.360 0.000 0.518 36 S N 4.111 119.710 115.700 -0.169 0.000 2.542 36 S HA 0.534 5.002 4.470 -0.427 -0.254 0.245 36 S C -0.930 173.452 174.600 -0.363 0.000 1.325 36 S CA -1.329 56.692 58.200 -0.297 0.000 1.176 36 S CB 0.476 63.588 63.200 -0.147 0.000 1.045 36 S HN 0.178 8.390 8.310 -0.163 0.000 0.481 37 A N 5.810 128.238 122.820 -0.654 0.000 2.240 37 A HA 0.296 4.453 4.320 -0.272 0.000 0.292 37 A C -1.743 175.691 177.584 -0.250 0.000 1.121 37 A CA -0.948 50.845 52.037 -0.406 0.000 0.851 37 A CB 1.830 20.640 19.000 -0.317 0.000 1.167 37 A HN -0.470 6.888 8.150 -1.319 0.000 0.503 38 G N -2.837 105.835 108.800 -0.212 0.000 2.782 38 G HA2 0.481 4.430 3.960 -0.019 0.000 0.280 38 G HA3 0.481 4.598 3.960 -0.094 -0.214 0.280 38 G C -1.917 172.896 174.900 -0.144 0.000 1.526 38 G CA 0.031 45.067 45.100 -0.107 0.000 1.083 38 G HN 0.023 8.143 8.290 -0.283 0.000 0.552 39 Y N 5.979 126.292 120.300 0.022 0.000 2.480 39 Y HA 0.043 4.600 4.550 0.012 0.000 0.323 39 Y C -0.504 175.385 175.900 -0.018 0.000 1.267 39 Y CA -0.869 57.236 58.100 0.009 0.000 1.336 39 Y CB 2.621 41.090 38.460 0.015 0.000 1.361 39 Y HN 0.563 8.922 8.280 0.293 0.097 0.518 40 T N -5.896 108.758 114.554 0.166 0.000 3.018 40 T HA -0.001 4.378 4.350 0.048 0.000 0.246 40 T C -0.792 173.916 174.700 0.014 0.000 1.026 40 T CA 0.084 62.221 62.100 0.062 0.000 1.081 40 T CB 1.096 69.988 68.868 0.040 0.000 0.970 40 T HN 0.059 8.439 8.240 0.233 0.000 0.475 41 R N -0.380 120.100 120.500 -0.034 0.000 2.605 41 R HA 0.296 4.736 4.340 -0.113 -0.167 0.291 41 R C -1.770 174.287 176.300 -0.405 0.000 1.226 41 R CA -0.629 55.369 56.100 -0.169 0.000 0.981 41 R CB 2.378 32.578 30.300 -0.167 0.000 1.215 41 R HN -0.456 7.820 8.270 0.009 0.000 0.428 42 T N 2.689 117.036 114.554 -0.344 0.000 2.749 42 T HA 0.341 4.334 4.350 -0.758 -0.098 0.310 42 T C -1.998 172.579 174.700 -0.204 0.000 1.496 42 T CA -2.089 59.747 62.100 -0.439 0.000 1.006 42 T CB 2.378 70.963 68.868 -0.471 0.000 1.457 42 T HN -0.102 8.020 8.240 -0.195 0.000 0.497 43 T N 0.165 114.641 114.554 -0.131 0.000 2.928 43 T HA 0.279 4.607 4.350 -0.037 0.000 0.284 43 T C 0.696 175.350 174.700 -0.076 0.000 1.008 43 T CA -2.298 59.769 62.100 -0.056 0.000 1.057 43 T CB 2.176 71.042 68.868 -0.003 0.000 1.018 43 T HN 0.116 8.277 8.240 -0.132 0.000 0.493 44 N N 3.283 121.956 118.700 -0.045 0.000 2.104 44 N HA -0.371 4.376 4.740 0.011 0.000 0.190 44 N C 1.299 176.784 175.510 -0.042 0.000 1.024 44 N CA 3.439 56.481 53.050 -0.014 0.000 0.853 44 N CB -0.143 38.353 38.487 0.015 0.000 1.008 44 N HN 0.588 8.950 8.380 -0.030 0.000 0.424 45 N N -0.188 118.404 118.700 -0.180 0.000 2.018 45 N HA -0.350 4.529 4.740 -0.156 -0.233 0.196 45 N C 2.163 177.516 175.510 -0.262 0.000 1.043 45 N CA 3.546 56.297 53.050 -0.497 0.000 0.856 45 N CB 0.011 37.710 38.487 -1.313 0.000 1.042 45 N HN 0.051 8.322 8.380 -0.183 -0.000 0.423 46 R N -0.487 119.868 120.500 -0.242 0.000 2.083 46 R HA -0.352 3.971 4.340 -0.029 0.000 0.237 46 R C 2.690 178.932 176.300 -0.097 0.000 1.137 46 R CA 3.441 59.477 56.100 -0.107 0.000 0.951 46 R CB -0.085 30.145 30.300 -0.117 0.000 0.851 46 R HN -0.667 7.448 8.270 -0.259 0.000 0.434 47 M N -1.270 118.279 119.600 -0.086 0.000 2.149 47 M HA -0.339 4.072 4.480 -0.115 0.000 0.261 47 M C 2.510 178.829 176.300 0.032 0.000 1.064 47 M CA 2.418 57.705 55.300 -0.023 0.000 1.102 47 M CB -1.081 31.567 32.600 0.081 0.000 1.369 47 M HN 0.307 8.544 8.290 -0.088 0.000 0.408 48 E N 0.054 120.304 120.200 0.082 0.000 2.058 48 E HA -0.393 4.040 4.350 0.138 0.000 0.194 48 E C 2.808 179.440 176.600 0.053 0.000 0.997 48 E CA 3.126 59.600 56.400 0.124 0.000 0.801 48 E CB -0.105 29.720 29.700 0.208 0.000 0.746 48 E HN 0.114 8.445 8.360 0.082 0.078 0.450 49 L N -0.786 120.446 121.223 0.017 0.000 2.012 49 L HA -0.394 3.869 4.340 -0.129 0.000 0.210 49 L C 2.104 178.866 176.870 -0.180 0.000 1.073 49 L CA 2.963 57.724 54.840 -0.131 0.000 0.748 49 L CB -0.015 41.882 42.059 -0.269 0.000 0.891 49 L HN -0.239 7.979 8.230 0.105 0.075 0.431 50 M N -0.580 118.863 119.600 -0.263 0.000 2.195 50 M HA -0.489 3.767 4.480 -0.373 0.000 0.260 50 M C 1.441 177.414 176.300 -0.546 0.000 1.066 50 M CA 2.405 57.404 55.300 -0.501 0.000 1.089 50 M CB -0.771 31.347 32.600 -0.804 0.000 1.377 50 M HN 0.560 8.537 8.290 -0.222 0.179 0.411 51 A N -1.370 121.298 122.820 -0.255 0.000 1.873 51 A HA -0.317 4.154 4.320 0.252 0.000 0.215 51 A C 1.492 179.049 177.584 -0.045 0.000 1.186 51 A CA 3.057 55.127 52.037 0.056 0.000 0.616 51 A CB -0.991 18.141 19.000 0.221 0.000 0.823 51 A HN -0.140 7.803 8.150 -0.146 0.120 0.442 52 A N -1.414 121.375 122.820 -0.051 0.000 1.930 52 A HA -0.262 4.010 4.320 -0.079 0.000 0.217 52 A C 2.217 179.747 177.584 -0.090 0.000 1.175 52 A CA 2.864 54.867 52.037 -0.056 0.000 0.627 52 A CB -0.562 18.452 19.000 0.024 0.000 0.815 52 A HN -0.401 7.659 8.150 -0.035 0.069 0.443 53 I N -1.518 118.991 120.570 -0.102 0.000 2.162 53 I HA -0.520 3.627 4.170 -0.039 0.000 0.238 53 I C 1.595 177.645 176.117 -0.112 0.000 1.076 53 I CA 4.634 65.883 61.300 -0.085 0.000 1.353 53 I CB 0.069 38.012 38.000 -0.094 0.000 1.063 53 I HN 0.513 8.527 8.210 -0.128 0.119 0.408 54 V N 0.794 120.620 119.914 -0.146 0.000 2.332 54 V HA -0.498 3.588 4.120 -0.056 0.000 0.248 54 V C 1.818 177.725 176.094 -0.310 0.000 1.055 54 V CA 4.816 67.044 62.300 -0.119 0.000 1.038 54 V CB -0.778 31.056 31.823 0.019 0.000 0.651 54 V HN 0.119 8.081 8.190 -0.186 0.116 0.450 55 A N -0.352 122.200 122.820 -0.447 0.000 1.865 55 A HA -0.414 3.122 4.320 -1.308 0.000 0.217 55 A C 1.927 179.276 177.584 -0.392 0.000 1.191 55 A CA 3.394 55.028 52.037 -0.672 0.000 0.623 55 A CB -0.709 18.013 19.000 -0.464 0.000 0.826 55 A HN -0.293 7.673 8.150 -0.309 -0.002 0.444 56 L N -2.883 118.212 121.223 -0.213 0.000 2.012 56 L HA -0.523 3.760 4.340 -0.097 0.000 0.210 56 L C 3.092 179.942 176.870 -0.033 0.000 1.073 56 L CA 3.029 57.823 54.840 -0.077 0.000 0.748 56 L CB -0.301 41.774 42.059 0.027 0.000 0.891 56 L HN -0.370 7.691 8.230 -0.185 0.058 0.431 57 E N -1.221 118.951 120.200 -0.048 0.000 2.085 57 E HA -0.415 3.962 4.350 0.045 0.000 0.194 57 E C 2.234 178.811 176.600 -0.039 0.000 0.994 57 E CA 2.822 59.217 56.400 -0.008 0.000 0.801 57 E CB -0.078 29.622 29.700 0.001 0.000 0.743 57 E HN 0.462 8.658 8.360 -0.075 0.119 0.453 58 A N -2.068 120.693 122.820 -0.097 0.000 1.948 58 A HA -0.227 4.127 4.320 0.056 0.000 0.220 58 A C 0.149 177.647 177.584 -0.142 0.000 1.177 58 A CA 1.789 53.798 52.037 -0.046 0.000 0.636 58 A CB -0.111 18.873 19.000 -0.028 0.000 0.815 58 A HN 0.232 8.073 8.150 -0.182 0.201 0.449 59 L N -3.150 117.947 121.223 -0.209 0.000 2.601 59 L HA -0.231 3.850 4.340 -0.432 0.000 0.277 59 L C -0.318 176.486 176.870 -0.110 0.000 1.219 59 L CA 0.186 54.902 54.840 -0.206 0.000 0.915 59 L CB -0.595 41.417 42.059 -0.079 0.000 1.160 59 L HN -0.795 7.203 8.230 -0.196 0.115 0.494 60 K N 2.082 122.466 120.400 -0.027 0.000 2.577 60 K HA 0.113 4.389 4.320 -0.074 0.000 0.210 60 K C -0.942 175.635 176.600 -0.038 0.000 1.048 60 K CA -0.822 55.453 56.287 -0.021 0.000 1.188 60 K CB -0.266 32.258 32.500 0.040 0.000 0.910 60 K HN -0.058 8.226 8.250 0.056 0.000 0.483 61 E N -2.279 117.867 120.200 -0.089 0.000 3.311 61 E HA 0.033 4.265 4.350 -0.195 0.000 0.384 61 E C -1.927 174.658 176.600 -0.024 0.000 0.981 61 E CA -0.615 55.731 56.400 -0.090 0.000 0.754 61 E CB 0.101 29.817 29.700 0.027 0.000 1.369 61 E HN -0.527 7.682 8.360 -0.094 0.095 0.448 62 H N 2.873 122.028 119.070 0.143 0.000 3.342 62 H HA -0.104 4.694 4.556 0.403 0.000 0.237 62 H C -1.098 174.392 175.328 0.270 0.000 1.044 62 H CA 0.621 56.809 56.048 0.234 0.000 1.436 62 H CB -1.086 28.681 29.762 0.008 0.000 1.569 62 H HN 0.001 7.966 8.280 -0.525 0.000 0.507 63 C N 3.226 122.764 119.300 0.397 0.000 3.161 63 C HA 0.078 4.656 4.460 0.196 0.000 0.330 63 C C -1.554 173.489 174.990 0.087 0.000 1.396 63 C CA -2.357 56.779 59.018 0.197 0.000 1.536 63 C CB 3.391 31.185 27.740 0.089 0.000 1.978 63 C HN -0.073 8.386 8.230 0.383 0.000 0.454 64 E N 0.878 121.095 120.200 0.029 0.000 2.568 64 E HA -0.229 4.199 4.350 -0.007 -0.082 0.262 64 E C -1.613 174.870 176.600 -0.195 0.000 0.961 64 E CA 1.507 57.875 56.400 -0.054 0.000 0.945 64 E CB 0.153 29.826 29.700 -0.045 0.000 0.924 64 E HN 0.059 8.441 8.360 0.036 0.000 0.467 65 V N 3.762 123.491 119.914 -0.309 0.000 2.686 65 V HA 0.269 4.372 4.120 -0.297 -0.161 0.306 65 V C -1.769 174.102 176.094 -0.373 0.000 1.065 65 V CA -0.932 61.133 62.300 -0.392 0.000 0.894 65 V CB 3.959 35.400 31.823 -0.636 0.000 1.004 65 V HN 0.173 8.206 8.190 -0.261 0.000 0.424 66 I N 6.923 127.281 120.570 -0.354 0.000 2.405 66 I HA 0.361 4.371 4.170 -0.420 -0.092 0.280 66 I C -2.501 173.305 176.117 -0.518 0.000 1.027 66 I CA -1.719 59.344 61.300 -0.395 0.000 1.161 66 I CB 1.859 39.690 38.000 -0.283 0.000 1.300 66 I HN 0.460 8.485 8.210 -0.309 0.000 0.463 67 L N 9.454 130.299 121.223 -0.631 0.000 2.350 67 L HA 0.312 4.446 4.340 -0.582 -0.143 0.275 67 L C -1.941 174.605 176.870 -0.539 0.000 1.099 67 L CA -0.792 53.666 54.840 -0.636 0.000 0.808 67 L CB 2.466 44.024 42.059 -0.834 0.000 1.149 67 L HN -0.038 7.753 8.230 -0.732 0.000 0.442 68 S N 4.537 119.934 115.700 -0.505 0.000 2.594 68 S HA 0.562 5.021 4.470 -0.269 -0.150 0.296 68 S C -1.438 173.112 174.600 -0.082 0.000 1.124 68 S CA -1.017 56.997 58.200 -0.311 0.000 1.011 68 S CB 1.452 64.425 63.200 -0.377 0.000 1.016 68 S HN 0.319 8.310 8.310 -0.532 0.000 0.485 69 T N 4.737 119.278 114.554 -0.022 0.000 2.658 69 T HA 0.255 4.676 4.350 0.119 0.000 0.306 69 T C -2.494 172.294 174.700 0.148 0.000 1.544 69 T CA -1.166 60.981 62.100 0.079 0.000 0.991 69 T CB 1.439 70.357 68.868 0.084 0.000 1.774 69 T HN 0.178 8.375 8.240 -0.072 0.000 0.479 70 D N -2.571 117.948 120.400 0.198 0.000 2.969 70 D HA 0.114 4.986 4.640 0.387 0.000 0.317 70 D C -1.230 175.200 176.300 0.217 0.000 1.650 70 D CA -0.408 53.740 54.000 0.246 0.000 0.789 70 D CB 0.477 41.363 40.800 0.144 0.000 1.277 70 D HN 0.190 8.665 8.370 0.176 0.000 0.463 71 S N 0.935 116.783 115.700 0.247 0.000 2.545 71 S HA 0.068 4.635 4.470 0.161 0.000 0.275 71 S C 1.042 175.737 174.600 0.158 0.000 1.299 71 S CA 0.219 58.538 58.200 0.199 0.000 1.048 71 S CB 1.805 65.135 63.200 0.217 0.000 0.938 71 S HN -0.645 7.836 8.310 0.285 0.000 0.496 72 Q N 9.704 129.566 119.800 0.103 0.000 2.083 72 Q HA -0.209 4.092 4.340 -0.064 0.000 0.198 72 Q C 1.459 177.444 176.000 -0.026 0.000 0.969 72 Q CA 3.421 59.230 55.803 0.009 0.000 0.838 72 Q CB -0.099 28.656 28.738 0.028 0.000 0.900 72 Q HN 0.687 9.028 8.270 0.119 0.000 0.436 73 Y N -0.243 120.030 120.300 -0.046 0.000 2.193 73 Y HA -0.357 4.101 4.550 -0.153 0.000 0.285 73 Y C 0.995 176.848 175.900 -0.078 0.000 1.166 73 Y CA 2.582 60.651 58.100 -0.051 0.000 1.181 73 Y CB -0.528 37.994 38.460 0.104 0.000 0.976 73 Y HN -0.350 8.096 8.280 0.276 0.000 0.520 74 V N -3.148 116.726 119.914 -0.066 0.000 2.331 74 V HA -0.366 3.690 4.120 -0.108 0.000 0.242 74 V C 2.137 178.116 176.094 -0.192 0.000 1.034 74 V CA 2.447 64.698 62.300 -0.081 0.000 1.027 74 V CB -0.456 31.430 31.823 0.105 0.000 0.667 74 V HN -0.849 7.295 8.190 0.101 0.107 0.457 75 R N 0.515 120.907 120.500 -0.179 0.000 2.115 75 R HA -0.512 3.213 4.340 -1.024 0.000 0.239 75 R C 2.154 178.067 176.300 -0.644 0.000 1.133 75 R CA 4.445 60.174 56.100 -0.619 0.000 0.935 75 R CB -0.126 29.814 30.300 -0.601 0.000 0.853 75 R HN 0.133 8.286 8.270 -0.013 0.109 0.433 76 Q N -2.974 116.435 119.800 -0.652 0.000 2.020 76 Q HA -0.193 3.742 4.340 -0.675 0.000 0.198 76 Q C 2.691 177.894 176.000 -1.327 0.000 0.974 76 Q CA 2.834 58.101 55.803 -0.893 0.000 0.829 76 Q CB -0.133 28.082 28.738 -0.871 0.000 0.894 76 Q HN 0.497 8.333 8.270 -0.544 0.108 0.433 77 G N 0.527 108.448 108.800 -1.465 0.000 2.513 77 G HA2 -0.360 2.717 3.960 -1.471 0.000 0.219 77 G HA3 -0.360 3.277 3.960 -0.768 -0.138 0.219 77 G C 1.288 175.700 174.900 -0.813 0.000 1.160 77 G CA 2.317 46.693 45.100 -1.206 0.000 0.767 77 G HN -0.263 7.192 8.290 -1.210 0.109 0.571 78 I N 1.094 121.322 120.570 -0.569 0.000 2.130 78 I HA -0.233 3.727 4.170 -0.350 0.000 0.234 78 I C 1.191 177.058 176.117 -0.416 0.000 1.067 78 I CA 2.255 63.305 61.300 -0.418 0.000 1.339 78 I CB -0.307 37.442 38.000 -0.418 0.000 1.073 78 I HN 0.631 8.409 8.210 -0.513 0.124 0.405 79 T N -6.252 108.031 114.554 -0.453 0.000 3.332 79 T HA 0.017 4.185 4.350 -0.303 0.000 0.246 79 T C -0.295 174.205 174.700 -0.334 0.000 0.943 79 T CA 0.288 62.164 62.100 -0.373 0.000 0.922 79 T CB -0.723 67.902 68.868 -0.405 0.000 1.086 79 T HN -0.297 7.628 8.240 -0.525 0.000 0.590 80 Q N -1.303 118.279 119.800 -0.363 0.000 2.340 80 Q HA 0.124 4.371 4.340 -0.154 0.000 0.173 80 Q C -0.511 175.322 176.000 -0.279 0.000 0.692 80 Q CA 1.864 57.504 55.803 -0.271 0.000 0.904 80 Q CB 1.240 29.787 28.738 -0.317 0.000 1.228 80 Q HN -0.534 7.379 8.270 -0.439 0.093 0.387 81 W N 0.145 120.967 121.300 -0.797 0.000 2.525 81 W HA 0.075 3.796 4.660 -1.565 0.000 0.288 81 W C 2.346 178.013 176.519 -1.419 0.000 1.200 81 W CA 1.918 58.340 57.345 -1.538 0.000 1.349 81 W CB 0.370 28.667 29.460 -1.939 0.000 1.102 81 W HN 0.172 7.869 8.180 -0.639 0.099 0.558 82 I N -0.286 119.886 120.570 -0.662 0.000 2.500 82 I HA -0.471 3.335 4.170 -0.607 0.000 0.252 82 I C 1.960 177.841 176.117 -0.393 0.000 1.142 82 I CA 4.006 64.982 61.300 -0.539 0.000 1.451 82 I CB -0.333 37.419 38.000 -0.413 0.000 1.093 82 I HN 0.137 7.993 8.210 -0.590 0.000 0.430 83 H N 0.272 119.107 119.070 -0.392 0.000 2.387 83 H HA -0.291 4.122 4.556 -0.239 0.000 0.299 83 H C 2.021 177.193 175.328 -0.261 0.000 1.099 83 H CA 3.710 59.589 56.048 -0.281 0.000 1.315 83 H CB -0.308 29.311 29.762 -0.238 0.000 1.380 83 H HN -0.298 7.848 8.280 -0.222 0.000 0.513 84 N N -0.845 117.608 118.700 -0.411 0.000 2.349 84 N HA -0.167 4.301 4.740 -0.454 0.000 0.180 84 N C 2.045 177.430 175.510 -0.209 0.000 1.024 84 N CA 2.967 55.791 53.050 -0.377 0.000 0.869 84 N CB 0.730 39.015 38.487 -0.337 0.000 1.022 84 N HN -0.808 7.217 8.380 -0.417 0.105 0.433 85 W N 0.263 121.348 121.300 -0.359 0.000 2.329 85 W HA -0.047 4.582 4.660 -0.271 -0.132 0.324 85 W C 2.921 179.095 176.519 -0.576 0.000 1.222 85 W CA 1.339 58.430 57.345 -0.422 0.000 1.270 85 W CB -1.057 28.110 29.460 -0.488 0.000 1.167 85 W HN 0.832 8.627 8.180 -0.431 0.126 0.467 86 K N -1.105 118.889 120.400 -0.676 0.000 2.001 86 K HA -0.513 3.053 4.320 -1.338 -0.050 0.214 86 K C 1.587 178.002 176.600 -0.308 0.000 1.050 86 K CA 3.037 58.831 56.287 -0.822 0.000 0.934 86 K CB -0.381 31.688 32.500 -0.719 0.000 0.718 86 K HN 0.096 7.801 8.250 -0.707 0.121 0.443 87 K N -2.190 118.074 120.400 -0.227 0.000 2.001 87 K HA -0.324 3.943 4.320 -0.089 0.000 0.214 87 K C 2.831 179.374 176.600 -0.094 0.000 1.050 87 K CA 2.695 58.900 56.287 -0.137 0.000 0.934 87 K CB -0.213 32.177 32.500 -0.183 0.000 0.718 87 K HN -0.742 7.349 8.250 -0.264 0.000 0.443 88 R N -3.510 116.933 120.500 -0.096 0.000 2.139 88 R HA -0.232 4.082 4.340 -0.044 0.000 0.243 88 R C 0.599 176.892 176.300 -0.012 0.000 1.145 88 R CA 1.456 57.530 56.100 -0.044 0.000 0.976 88 R CB 0.451 30.741 30.300 -0.017 0.000 0.866 88 R HN 0.100 8.295 8.270 -0.125 0.000 0.449 89 G N -3.407 105.387 108.800 -0.011 0.000 2.330 89 G HA2 -0.143 3.910 3.960 0.082 0.000 0.125 89 G HA3 -0.143 3.856 3.960 0.066 0.000 0.125 89 G C -0.777 174.235 174.900 0.186 0.000 1.060 89 G CA -0.699 44.443 45.100 0.069 0.000 0.743 89 G HN -0.456 7.637 8.290 -0.075 0.152 0.480 90 W N -2.216 119.108 121.300 0.041 0.000 6.190 90 W HA -0.570 4.156 4.660 0.066 -0.026 0.423 90 W C -1.498 174.982 176.519 -0.065 0.000 1.680 90 W CA 1.257 58.612 57.345 0.016 0.000 1.036 90 W CB -1.174 28.296 29.460 0.017 0.000 2.908 90 W HN 0.072 7.955 8.180 -0.139 0.214 1.429 91 K N -2.849 117.590 120.400 0.065 0.000 2.555 91 K HA 0.727 5.134 4.320 -0.062 -0.124 0.279 91 K C -0.768 175.753 176.600 -0.133 0.000 0.986 91 K CA -1.649 54.615 56.287 -0.038 0.000 0.880 91 K CB 4.709 37.211 32.500 0.003 0.000 1.474 91 K HN -0.838 7.436 8.250 0.039 0.000 0.433 92 T N -1.445 113.012 114.554 -0.160 0.000 2.867 92 T HA 0.233 4.492 4.350 -0.151 0.000 0.286 92 T C 1.417 176.095 174.700 -0.036 0.000 1.022 92 T CA -1.277 60.739 62.100 -0.140 0.000 0.933 92 T CB 0.762 69.523 68.868 -0.179 0.000 1.280 92 T HN -0.158 8.000 8.240 -0.136 0.000 0.566 93 A N -0.981 121.830 122.820 -0.014 0.000 1.929 93 A HA -0.126 4.194 4.320 0.001 0.000 0.216 93 A C 0.172 177.743 177.584 -0.021 0.000 1.176 93 A CA 2.535 54.568 52.037 -0.007 0.000 0.628 93 A CB -0.538 18.460 19.000 -0.002 0.000 0.816 93 A HN 0.376 8.517 8.150 -0.015 0.000 0.444 94 D N -5.130 115.251 120.400 -0.031 0.000 2.561 94 D HA -0.062 4.563 4.640 -0.024 0.000 0.232 94 D C -0.866 175.413 176.300 -0.035 0.000 1.198 94 D CA -1.341 52.641 54.000 -0.031 0.000 0.826 94 D CB -1.605 39.175 40.800 -0.032 0.000 0.992 94 D HN -0.313 8.033 8.370 -0.039 0.000 0.490 95 K N -2.290 118.088 120.400 -0.036 0.000 5.934 95 K HA -0.518 3.781 4.320 -0.035 0.000 0.500 95 K C -1.205 175.367 176.600 -0.046 0.000 1.231 95 K CA 1.334 57.600 56.287 -0.035 0.000 1.388 95 K CB -1.751 30.735 32.500 -0.023 0.000 1.841 95 K HN -0.363 7.775 8.250 -0.033 0.092 0.357 96 K N -0.209 120.151 120.400 -0.066 0.000 2.615 96 K HA 0.395 4.680 4.320 -0.058 0.000 0.291 96 K C -3.018 173.522 176.600 -0.101 0.000 1.017 96 K CA -2.729 53.512 56.287 -0.077 0.000 0.882 96 K CB 4.237 36.688 32.500 -0.082 0.000 1.522 96 K HN -0.180 8.101 8.250 -0.077 -0.078 0.412 97 P HA 0.104 4.473 4.420 -0.084 0.000 0.275 97 P C -1.243 175.958 177.300 -0.165 0.000 1.228 97 P CA -0.475 62.565 63.100 -0.100 0.000 0.786 97 P CB 0.283 31.942 31.700 -0.069 0.000 0.927 98 V N 0.966 120.767 119.914 -0.188 0.000 2.881 98 V HA -0.041 3.767 4.120 -0.520 0.000 0.303 98 V C 0.145 176.161 176.094 -0.130 0.000 1.070 98 V CA -0.512 61.593 62.300 -0.324 0.000 1.074 98 V CB 0.915 32.528 31.823 -0.350 0.000 1.012 98 V HN -0.068 8.051 8.190 -0.118 0.000 0.482 99 K N 4.830 125.165 120.400 -0.108 0.000 2.339 99 K HA -0.132 4.195 4.320 0.012 0.000 0.286 99 K C -0.475 176.292 176.600 0.278 0.000 1.050 99 K CA 0.603 56.927 56.287 0.062 0.000 0.956 99 K CB 0.293 32.832 32.500 0.065 0.000 0.990 99 K HN 0.183 8.277 8.250 -0.260 0.000 0.475 100 N N 1.635 120.446 118.700 0.185 0.000 2.758 100 N HA -0.392 4.510 4.740 0.093 -0.106 0.248 100 N C 0.556 176.246 175.510 0.301 0.000 1.076 100 N CA 0.976 54.144 53.050 0.197 0.000 0.696 100 N CB -0.946 37.660 38.487 0.199 0.000 0.979 100 N HN 0.464 8.894 8.380 0.084 0.000 0.550 101 V N -0.526 119.505 119.914 0.195 0.000 2.427 101 V HA -0.403 3.887 4.120 0.283 0.000 0.248 101 V C -0.053 176.064 176.094 0.038 0.000 1.051 101 V CA 3.068 65.446 62.300 0.130 0.000 1.048 101 V CB 0.121 31.934 31.823 -0.017 0.000 0.666 101 V HN -0.560 7.694 8.190 0.106 0.000 0.456 102 D N -1.334 119.076 120.400 0.016 0.000 2.092 102 D HA -0.311 4.299 4.640 -0.050 0.000 0.193 102 D C 2.137 178.431 176.300 -0.010 0.000 0.994 102 D CA 3.310 57.299 54.000 -0.018 0.000 0.828 102 D CB -1.363 39.431 40.800 -0.011 0.000 0.963 102 D HN 0.421 8.797 8.370 0.027 0.011 0.450 103 L N -0.940 120.276 121.223 -0.013 0.000 2.093 103 L HA -0.201 4.107 4.340 -0.053 0.000 0.208 103 L C 2.453 179.307 176.870 -0.027 0.000 1.085 103 L CA 2.202 57.001 54.840 -0.068 0.000 0.755 103 L CB -0.553 41.417 42.059 -0.149 0.000 0.904 103 L HN -0.779 7.447 8.230 -0.005 0.000 0.435 104 W N -0.941 120.392 121.300 0.055 0.000 2.354 104 W HA -0.535 4.224 4.660 0.164 0.000 0.315 104 W C 2.136 178.644 176.519 -0.019 0.000 1.206 104 W CA 3.405 60.811 57.345 0.102 0.000 1.290 104 W CB -0.166 29.428 29.460 0.222 0.000 1.152 104 W HN -0.041 8.178 8.180 0.176 0.066 0.489 105 Q N -2.243 117.572 119.800 0.025 0.000 2.077 105 Q HA -0.554 3.590 4.340 -0.326 0.000 0.206 105 Q C 2.626 178.620 176.000 -0.010 0.000 0.989 105 Q CA 3.815 59.516 55.803 -0.169 0.000 0.853 105 Q CB -0.422 28.151 28.738 -0.275 0.000 0.907 105 Q HN 0.749 8.892 8.270 -0.006 0.124 0.418 106 R N -0.583 119.925 120.500 0.013 0.000 2.103 106 R HA -0.354 3.990 4.340 0.007 0.000 0.242 106 R C 2.723 179.067 176.300 0.074 0.000 1.142 106 R CA 3.408 59.523 56.100 0.025 0.000 0.960 106 R CB -0.161 30.144 30.300 0.007 0.000 0.858 106 R HN -0.466 7.806 8.270 0.003 0.000 0.439 107 L N -0.904 120.399 121.223 0.133 0.000 1.961 107 L HA -0.291 4.139 4.340 0.151 0.000 0.209 107 L C 0.867 177.888 176.870 0.251 0.000 1.075 107 L CA 3.321 58.284 54.840 0.206 0.000 0.749 107 L CB -0.366 41.862 42.059 0.282 0.000 0.890 107 L HN -0.408 7.819 8.230 0.139 0.086 0.433 108 D N -0.896 119.711 120.400 0.345 0.000 2.133 108 D HA -0.462 4.408 4.640 0.383 0.000 0.192 108 D C 2.330 178.758 176.300 0.214 0.000 1.001 108 D CA 3.678 57.895 54.000 0.362 0.000 0.844 108 D CB -0.105 41.033 40.800 0.563 0.000 0.944 108 D HN 0.187 8.812 8.370 0.425 0.000 0.447 109 A N -1.998 120.899 122.820 0.128 0.000 1.933 109 A HA -0.293 4.057 4.320 0.051 0.000 0.218 109 A C 1.317 178.885 177.584 -0.026 0.000 1.175 109 A CA 2.808 54.867 52.037 0.037 0.000 0.628 109 A CB -0.428 18.566 19.000 -0.011 0.000 0.814 109 A HN 0.539 8.637 8.150 0.113 0.119 0.444 110 A N -1.598 121.228 122.820 0.009 0.000 1.897 110 A HA -0.134 4.089 4.320 -0.162 0.000 0.215 110 A C 2.046 179.585 177.584 -0.075 0.000 1.181 110 A CA 2.196 54.209 52.037 -0.039 0.000 0.620 110 A CB 0.029 19.078 19.000 0.081 0.000 0.821 110 A HN -0.459 7.514 8.150 0.068 0.217 0.443 111 L N -3.937 117.336 121.223 0.084 0.000 2.127 111 L HA -0.179 4.289 4.340 0.213 0.000 0.211 111 L C 2.667 179.546 176.870 0.014 0.000 1.089 111 L CA 1.658 56.576 54.840 0.131 0.000 0.757 111 L CB -0.205 42.002 42.059 0.246 0.000 0.899 111 L HN 0.505 8.629 8.230 0.144 0.192 0.434 112 G N -3.467 105.319 108.800 -0.024 0.000 3.455 112 G HA2 -0.092 3.870 3.960 0.003 0.000 0.250 112 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.250 112 G C -1.205 173.599 174.900 -0.160 0.000 1.071 112 G CA 0.527 45.602 45.100 -0.042 0.000 1.812 112 G HN -0.277 7.879 8.290 -0.001 0.134 0.643 113 Q N -1.245 118.391 119.800 -0.274 0.000 2.452 113 Q HA 0.165 4.380 4.340 -0.208 0.000 0.190 113 Q C -0.437 175.445 176.000 -0.197 0.000 0.710 113 Q CA 0.456 56.056 55.803 -0.338 0.000 0.917 113 Q CB 3.476 31.849 28.738 -0.609 0.000 1.282 113 Q HN -0.173 7.853 8.270 -0.268 0.083 0.447 114 H N -2.741 116.333 119.070 0.007 0.000 2.713 114 H HA 0.342 4.906 4.556 0.014 0.000 0.340 114 H C -1.219 174.094 175.328 -0.026 0.000 1.271 114 H CA -2.334 53.716 56.048 0.003 0.000 1.306 114 H CB 1.178 30.949 29.762 0.014 0.000 1.839 114 H HN -0.329 7.573 8.280 -0.630 0.000 0.627 115 Q N -0.209 119.673 119.800 0.136 0.000 2.307 115 Q HA 0.042 4.407 4.340 0.042 0.000 0.261 115 Q C -0.858 175.110 176.000 -0.053 0.000 1.051 115 Q CA -0.423 55.399 55.803 0.031 0.000 0.911 115 Q CB -0.017 28.723 28.738 0.002 0.000 1.227 115 Q HN 0.326 8.673 8.270 0.129 0.000 0.418 116 I N 5.042 125.568 120.570 -0.072 0.000 2.395 116 I HA 0.358 4.492 4.170 -0.362 -0.181 0.289 116 I C 0.102 176.039 176.117 -0.300 0.000 1.023 116 I CA -2.035 59.100 61.300 -0.274 0.000 1.350 116 I CB -0.133 37.697 38.000 -0.284 0.000 1.409 116 I HN 0.226 8.432 8.210 -0.007 0.000 0.507 117 K N 8.579 128.719 120.400 -0.433 0.000 2.527 117 K HA 0.264 4.486 4.320 -0.163 0.000 0.240 117 K C -1.691 174.654 176.600 -0.426 0.000 0.989 117 K CA -1.646 54.459 56.287 -0.304 0.000 0.985 117 K CB 0.954 33.328 32.500 -0.208 0.000 1.221 117 K HN -0.170 7.761 8.250 -0.531 0.000 0.458 118 W N 4.917 126.070 121.300 -0.244 0.000 2.546 118 W HA -0.096 4.285 4.660 -0.627 -0.097 0.323 118 W C -0.089 176.063 176.519 -0.613 0.000 1.272 118 W CA -0.549 56.460 57.345 -0.560 0.000 1.404 118 W CB 0.188 29.333 29.460 -0.526 0.000 1.411 118 W HN 0.439 8.641 8.180 0.036 0.000 0.480 119 E N 6.040 126.011 120.200 -0.381 0.000 1.998 119 E HA 0.187 4.488 4.350 -0.081 0.000 0.257 119 E C -0.927 175.573 176.600 -0.167 0.000 1.038 119 E CA -1.621 54.662 56.400 -0.195 0.000 0.869 119 E CB 0.655 30.287 29.700 -0.114 0.000 1.135 119 E HN 0.803 8.805 8.360 -0.414 0.111 0.430 120 W N 4.180 125.556 121.300 0.127 0.000 2.304 120 W HA 0.089 4.960 4.660 0.092 -0.156 0.313 120 W C 0.360 176.917 176.519 0.063 0.000 1.323 120 W CA -0.405 56.991 57.345 0.085 0.000 1.223 120 W CB 0.404 29.892 29.460 0.047 0.000 1.237 120 W HN -0.340 7.901 8.180 0.102 0.000 0.535 121 V N 2.644 122.697 119.914 0.233 0.000 2.656 121 V HA 0.338 4.509 4.120 0.086 0.000 0.307 121 V C -1.063 175.056 176.094 0.041 0.000 1.051 121 V CA -2.751 59.599 62.300 0.082 0.000 0.893 121 V CB 2.840 34.644 31.823 -0.032 0.000 0.999 121 V HN -0.157 8.180 8.190 0.246 0.000 0.426 122 K N 3.809 124.189 120.400 -0.033 0.000 2.155 122 K HA 0.040 4.397 4.320 0.061 0.000 0.237 122 K C 0.763 177.326 176.600 -0.061 0.000 1.040 122 K CA -0.888 55.403 56.287 0.007 0.000 0.912 122 K CB 0.710 33.300 32.500 0.150 0.000 1.137 122 K HN 0.143 8.332 8.250 -0.102 0.000 0.498 123 G N 0.713 109.537 108.800 0.040 0.000 3.581 123 G HA2 0.016 3.967 3.960 -0.015 0.000 0.255 123 G HA3 0.016 4.008 3.960 0.052 0.000 0.255 123 G C -1.083 173.873 174.900 0.093 0.000 1.121 123 G CA 0.595 45.715 45.100 0.033 0.000 1.739 123 G HN 0.394 8.744 8.290 0.100 0.000 0.646 124 H N -0.753 118.321 119.070 0.006 0.000 1.829 124 H HA 0.075 4.637 4.556 0.010 0.000 0.154 124 H C -0.665 174.672 175.328 0.015 0.000 0.995 124 H CA 0.031 56.086 56.048 0.012 0.000 0.966 124 H CB 0.918 30.691 29.762 0.019 0.000 0.844 124 H HN -0.201 7.851 8.280 -0.252 0.077 0.340 125 A N 2.415 124.765 122.820 -0.783 0.000 2.734 125 A HA 0.200 4.469 4.320 -0.084 0.000 0.279 125 A C -0.646 176.793 177.584 -0.241 0.000 1.386 125 A CA -0.521 51.298 52.037 -0.363 0.000 0.987 125 A CB -0.238 18.526 19.000 -0.393 0.000 1.041 125 A HN 0.048 7.157 8.150 -1.734 0.000 0.569 126 G N -2.463 106.190 108.800 -0.245 0.000 2.483 126 G HA2 -0.135 3.458 3.960 -0.611 0.000 0.248 126 G HA3 -0.135 3.680 3.960 -0.243 0.000 0.248 126 G C -0.332 174.434 174.900 -0.224 0.000 1.248 126 G CA -0.492 44.401 45.100 -0.346 0.000 0.838 126 G HN -0.486 7.591 8.290 -0.188 0.101 0.566 127 H N 3.471 122.536 119.070 -0.007 0.000 2.517 127 H HA 0.433 4.979 4.556 -0.017 0.000 0.346 127 H C -0.531 174.777 175.328 -0.034 0.000 1.222 127 H CA -2.542 53.495 56.048 -0.019 0.000 1.314 127 H CB 0.156 29.906 29.762 -0.020 0.000 1.609 127 H HN -0.429 7.403 8.280 -1.021 -0.165 0.571 128 P HA 0.113 4.535 4.420 0.002 0.000 0.221 128 P C 1.174 178.457 177.300 -0.029 0.000 1.155 128 P CA 1.851 64.956 63.100 0.009 0.000 0.812 128 P CB 0.696 32.396 31.700 0.001 0.000 0.801 129 E N -0.852 119.311 120.200 -0.062 0.000 2.058 129 E HA -0.400 3.850 4.350 -0.166 0.000 0.194 129 E C 2.172 178.684 176.600 -0.147 0.000 0.997 129 E CA 3.889 60.174 56.400 -0.190 0.000 0.801 129 E CB -1.131 28.302 29.700 -0.444 0.000 0.746 129 E HN 0.519 8.864 8.360 -0.024 0.000 0.450 130 N N -1.965 116.700 118.700 -0.058 0.000 2.069 130 N HA -0.378 4.393 4.740 0.052 0.000 0.191 130 N C 2.045 177.555 175.510 0.001 0.000 1.031 130 N CA 3.555 56.611 53.050 0.009 0.000 0.852 130 N CB -0.103 38.383 38.487 -0.000 0.000 1.018 130 N HN 0.165 8.546 8.380 0.002 0.000 0.423 131 E N -0.295 119.896 120.200 -0.015 0.000 2.118 131 E HA -0.470 3.881 4.350 0.001 0.000 0.195 131 E C 2.126 178.722 176.600 -0.007 0.000 0.992 131 E CA 2.940 59.336 56.400 -0.007 0.000 0.804 131 E CB -0.300 29.395 29.700 -0.009 0.000 0.741 131 E HN -0.673 7.600 8.360 -0.021 0.074 0.458 132 R N 0.140 120.626 120.500 -0.023 0.000 2.115 132 R HA -0.244 4.086 4.340 -0.016 0.000 0.230 132 R C 2.111 178.407 176.300 -0.006 0.000 1.111 132 R CA 3.103 59.189 56.100 -0.023 0.000 0.976 132 R CB -0.112 30.159 30.300 -0.047 0.000 0.870 132 R HN -0.132 8.004 8.270 -0.039 0.110 0.445 133 C N -1.272 118.031 119.300 0.005 0.000 2.432 133 C HA -0.393 4.095 4.460 0.047 0.000 0.277 133 C C 1.607 176.625 174.990 0.047 0.000 1.249 133 C CA 5.326 64.371 59.018 0.045 0.000 1.725 133 C CB -1.173 26.622 27.740 0.091 0.000 2.028 133 C HN 0.038 8.139 8.230 -0.009 0.123 0.477 134 D N 0.367 120.791 120.400 0.040 0.000 2.149 134 D HA -0.318 4.540 4.640 0.052 -0.187 0.198 134 D C 1.875 178.190 176.300 0.025 0.000 0.990 134 D CA 3.769 57.792 54.000 0.038 0.000 0.839 134 D CB -0.236 40.583 40.800 0.032 0.000 0.948 134 D HN -0.287 8.095 8.370 0.034 0.008 0.460 135 E N 0.318 120.526 120.200 0.014 0.000 2.038 135 E HA -0.335 4.019 4.350 0.006 0.000 0.195 135 E C 2.610 179.212 176.600 0.003 0.000 1.000 135 E CA 3.106 59.509 56.400 0.006 0.000 0.803 135 E CB 0.009 29.708 29.700 -0.002 0.000 0.750 135 E HN -0.533 7.746 8.360 0.011 0.088 0.448 136 L N -1.336 119.890 121.223 0.004 0.000 2.042 136 L HA -0.395 3.937 4.340 -0.013 0.000 0.210 136 L C 2.048 178.915 176.870 -0.005 0.000 1.076 136 L CA 2.773 57.611 54.840 -0.003 0.000 0.749 136 L CB -0.233 41.828 42.059 0.003 0.000 0.893 136 L HN -0.010 8.225 8.230 0.009 0.000 0.432 137 A N -0.443 122.386 122.820 0.015 0.000 1.851 137 A HA -0.365 3.962 4.320 0.012 0.000 0.216 137 A C 2.020 179.612 177.584 0.014 0.000 1.195 137 A CA 2.949 55.000 52.037 0.023 0.000 0.622 137 A CB -0.823 18.208 19.000 0.052 0.000 0.831 137 A HN 0.247 8.335 8.150 0.027 0.078 0.444 138 R N -1.007 119.502 120.500 0.015 0.000 2.103 138 R HA -0.435 3.915 4.340 0.017 0.000 0.242 138 R C 2.017 178.317 176.300 0.000 0.000 1.142 138 R CA 3.343 59.450 56.100 0.011 0.000 0.960 138 R CB 0.025 30.331 30.300 0.010 0.000 0.858 138 R HN 0.282 8.563 8.270 0.018 0.000 0.439 139 A N -3.664 119.152 122.820 -0.007 0.000 1.940 139 A HA -0.185 4.127 4.320 -0.014 0.000 0.219 139 A C 0.637 178.206 177.584 -0.026 0.000 1.176 139 A CA 2.124 54.150 52.037 -0.017 0.000 0.631 139 A CB -0.470 18.516 19.000 -0.023 0.000 0.814 139 A HN -0.106 7.961 8.150 -0.006 0.079 0.446 140 A N -2.042 120.759 122.820 -0.031 0.000 1.930 140 A HA -0.159 4.127 4.320 -0.058 0.000 0.215 140 A C 1.823 179.395 177.584 -0.020 0.000 1.176 140 A CA 1.953 53.962 52.037 -0.046 0.000 0.632 140 A CB 0.739 19.692 19.000 -0.079 0.000 0.819 140 A HN -0.439 7.568 8.150 -0.025 0.128 0.445 141 A N -0.142 122.678 122.820 0.001 0.000 1.940 141 A HA -0.212 4.127 4.320 0.032 0.000 0.219 141 A C 1.282 178.871 177.584 0.008 0.000 1.176 141 A CA 2.528 54.575 52.037 0.017 0.000 0.631 141 A CB -0.143 18.871 19.000 0.024 0.000 0.814 141 A HN 0.316 8.273 8.150 0.003 0.195 0.446 142 M N -4.463 115.136 119.600 -0.001 0.000 2.723 142 M HA 0.080 4.560 4.480 -0.001 0.000 0.270 142 M C -0.680 175.612 176.300 -0.013 0.000 1.282 142 M CA -0.437 54.860 55.300 -0.005 0.000 0.995 142 M CB -1.512 31.085 32.600 -0.005 0.000 1.430 142 M HN -0.616 7.667 8.290 -0.004 0.005 0.477 143 N N 1.194 119.883 118.700 -0.018 0.000 2.884 143 N HA 0.332 5.057 4.740 -0.025 0.000 0.211 143 N C -3.146 172.341 175.510 -0.038 0.000 1.442 143 N CA -0.758 52.274 53.050 -0.030 0.000 0.757 143 N CB 2.479 40.942 38.487 -0.040 0.000 1.461 143 N HN -0.058 8.147 8.380 -0.014 0.166 0.557 144 P HA 0.271 4.669 4.420 -0.040 -0.003 0.282 144 P C -1.230 176.039 177.300 -0.052 0.000 1.262 144 P CA 0.018 63.099 63.100 -0.033 0.000 0.773 144 P CB -0.091 31.604 31.700 -0.009 0.000 0.879 145 T N 1.081 115.583 114.554 -0.086 0.000 3.794 145 T HA 0.220 4.531 4.350 -0.066 0.000 0.300 145 T C -1.047 173.576 174.700 -0.129 0.000 0.961 145 T CA -0.180 61.866 62.100 -0.089 0.000 1.025 145 T CB 0.644 69.463 68.868 -0.083 0.000 1.175 145 T HN 0.432 8.475 8.240 -0.116 0.127 0.474 146 L N 0.096 121.225 121.223 -0.157 0.000 2.786 146 L HA 0.433 4.684 4.340 -0.148 0.000 0.259 146 L C -2.479 174.318 176.870 -0.122 0.000 1.099 146 L CA -0.425 54.284 54.840 -0.218 0.000 0.995 146 L CB 3.591 45.358 42.059 -0.485 0.000 1.580 146 L HN -0.447 7.709 8.230 -0.122 0.000 0.373 147 E N -1.472 118.685 120.200 -0.073 0.000 2.343 147 E HA 0.152 4.580 4.350 0.130 0.000 0.278 147 E C -2.147 174.648 176.600 0.325 0.000 0.910 147 E CA -0.953 55.514 56.400 0.112 0.000 0.757 147 E CB 3.351 33.089 29.700 0.063 0.000 1.218 147 E HN -0.029 8.247 8.360 -0.139 0.000 0.435 148 D N 4.990 125.582 120.400 0.320 0.000 2.359 148 D HA 0.095 4.918 4.640 0.305 0.000 0.250 148 D C -0.087 176.294 176.300 0.135 0.000 1.264 148 D CA 0.276 54.382 54.000 0.176 0.000 0.911 148 D CB 0.084 40.787 40.800 -0.161 0.000 1.056 148 D HN 0.484 8.977 8.370 0.204 0.000 0.499 149 T N 6.421 121.075 114.554 0.167 0.000 2.983 149 T HA -0.002 4.416 4.350 0.114 0.000 0.250 149 T C 1.121 175.890 174.700 0.116 0.000 1.037 149 T CA 1.661 63.836 62.100 0.126 0.000 1.142 149 T CB 0.508 69.444 68.868 0.114 0.000 0.876 149 T HN -0.230 8.146 8.240 0.228 0.000 0.455 150 G N 1.322 110.186 108.800 0.107 0.000 3.709 150 G HA2 0.123 4.125 3.960 0.070 0.000 0.272 150 G HA3 0.123 4.117 3.960 0.057 0.000 0.272 150 G C -1.541 173.440 174.900 0.134 0.000 1.259 150 G CA -0.374 44.777 45.100 0.085 0.000 1.512 150 G HN 0.205 8.558 8.290 0.105 0.000 0.625 151 Y N 0.124 120.412 120.300 -0.020 0.000 2.774 151 Y HA 0.170 4.694 4.550 -0.043 0.000 0.305 151 Y C -1.882 174.011 175.900 -0.012 0.000 1.067 151 Y CA -0.592 57.491 58.100 -0.028 0.000 1.304 151 Y CB -0.295 38.147 38.460 -0.029 0.000 1.209 151 Y HN -0.595 7.737 8.280 0.223 0.082 0.543 152 Q N -1.011 118.770 119.800 -0.032 0.000 2.575 152 Q HA 0.337 4.582 4.340 -0.158 0.000 0.290 152 Q C -1.813 174.158 176.000 -0.048 0.000 0.963 152 Q CA -0.592 55.166 55.803 -0.075 0.000 0.783 152 Q CB 3.903 32.626 28.738 -0.026 0.000 1.467 152 Q HN -0.508 7.704 8.270 0.018 0.069 0.402 153 V N 1.588 121.469 119.914 -0.056 0.000 2.666 153 V HA 0.201 4.303 4.120 -0.029 0.000 0.269 153 V C -0.688 175.383 176.094 -0.039 0.000 0.926 153 V CA -0.390 61.885 62.300 -0.041 0.000 1.035 153 V CB 0.342 32.138 31.823 -0.045 0.000 1.099 153 V HN 0.307 8.456 8.190 -0.068 0.000 0.519 154 E N 1.945 122.128 120.200 -0.029 0.000 2.072 154 E HA -0.068 4.264 4.350 -0.029 0.000 0.191 154 E C 0.038 176.624 176.600 -0.025 0.000 0.985 154 E CA 0.767 57.152 56.400 -0.025 0.000 0.801 154 E CB 0.318 30.008 29.700 -0.016 0.000 0.750 154 E HN -0.009 8.338 8.360 -0.023 0.000 0.452 155 V N 0.000 119.900 119.914 -0.023 0.000 2.409 155 V HA 0.000 4.106 4.120 -0.023 0.000 0.244 155 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 155 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 155 V HN 0.000 8.177 8.190 -0.021 0.000 0.556