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 1a3c_1_A DATA FIRST_RESID 3 DATA SEQUENCE QKAVILDEQA IRRALTRIAH EMIERNKXXX XCILVGIKTR GIYLAKRLAE DATA SEQUENCE RIEQIEGNPV TVGEIDITLY RXXXXXXXXN DEPLVKGADI PVDITDQKVI DATA SEQUENCE LVDDVLYTGR TVRAGMDALV DVGRPSSIQL AVLVDRGHRE LPIRADYIGK DATA SEQUENCE NIPTSKSEKV MVQLDEVDQN DLVAIYEN 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 3 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 3 Q C 0.000 176.003 176.000 0.004 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 4 K N 1.104 121.449 120.400 -0.091 0.000 2.555 4 K HA 0.945 5.255 4.320 -0.017 0.000 0.279 4 K C -1.927 174.536 176.600 -0.228 0.000 0.986 4 K CA -0.725 55.386 56.287 -0.294 0.000 0.880 4 K CB 2.046 34.204 32.500 -0.570 0.000 1.474 4 K HN 0.427 8.677 8.250 0.000 0.000 0.433 5 A N 1.605 124.263 122.820 -0.270 0.000 2.356 5 A HA 0.538 4.848 4.320 -0.017 0.000 0.310 5 A C -1.016 176.461 177.584 -0.178 0.000 1.075 5 A CA -0.834 51.103 52.037 -0.168 0.000 0.746 5 A CB 1.677 20.605 19.000 -0.120 0.000 1.221 5 A HN 0.386 8.536 8.150 0.000 0.000 0.443 6 V N 4.530 124.370 119.914 -0.123 0.000 2.455 6 V HA 0.134 4.243 4.120 -0.017 0.000 0.273 6 V C 1.289 177.341 176.094 -0.071 0.000 1.045 6 V CA 0.490 62.732 62.300 -0.097 0.000 0.976 6 V CB 0.472 32.256 31.823 -0.066 0.000 0.993 6 V HN 0.845 9.035 8.190 0.000 0.000 0.475 7 I N 3.422 123.954 120.570 -0.064 0.000 2.685 7 I HA 0.310 4.470 4.170 -0.017 0.000 0.251 7 I C 0.277 176.377 176.117 -0.027 0.000 1.102 7 I CA 0.649 61.923 61.300 -0.042 0.000 1.442 7 I CB 0.170 38.147 38.000 -0.039 0.000 1.194 7 I HN 0.287 8.497 8.210 0.000 0.000 0.448 8 L N 3.183 124.393 121.223 -0.022 0.000 2.325 8 L HA 0.414 4.744 4.340 -0.017 0.000 0.281 8 L C -0.985 175.878 176.870 -0.011 0.000 1.004 8 L CA -0.909 53.924 54.840 -0.011 0.000 0.823 8 L CB 1.507 43.565 42.059 -0.002 0.000 1.236 8 L HN 0.283 8.513 8.230 0.000 0.000 0.415 9 D N 1.196 121.590 120.400 -0.010 0.000 2.478 9 D HA 0.039 4.669 4.640 -0.017 0.000 0.269 9 D C 0.948 177.246 176.300 -0.004 0.000 1.232 9 D CA -0.465 53.530 54.000 -0.009 0.000 1.059 9 D CB 0.645 41.439 40.800 -0.010 0.000 1.104 9 D HN 0.677 9.047 8.370 0.000 0.000 0.566 10 E N -0.806 119.392 120.200 -0.004 0.000 2.085 10 E HA -0.352 3.988 4.350 -0.017 0.000 0.194 10 E C 1.813 178.414 176.600 0.001 0.000 0.994 10 E CA 1.402 57.801 56.400 -0.002 0.000 0.801 10 E CB -0.286 29.412 29.700 -0.004 0.000 0.743 10 E HN 0.366 8.726 8.360 0.000 0.000 0.453 11 Q N 0.898 120.698 119.800 0.000 0.000 2.124 11 Q HA -0.035 4.295 4.340 -0.017 0.000 0.202 11 Q C 2.143 178.146 176.000 0.005 0.000 0.977 11 Q CA 2.079 57.883 55.803 0.003 0.000 0.850 11 Q CB -0.562 28.176 28.738 0.001 0.000 0.901 11 Q HN 0.431 8.701 8.270 0.000 0.000 0.429 12 A N -0.093 122.729 122.820 0.004 0.000 1.930 12 A HA -0.113 4.196 4.320 -0.017 0.000 0.217 12 A C 2.104 179.694 177.584 0.011 0.000 1.175 12 A CA 1.323 53.364 52.037 0.006 0.000 0.627 12 A CB -0.650 18.351 19.000 0.002 0.000 0.815 12 A HN 0.453 8.603 8.150 0.000 0.000 0.443 13 I N -1.102 119.474 120.570 0.010 0.000 2.179 13 I HA -0.248 3.912 4.170 -0.017 0.000 0.242 13 I C 2.718 178.845 176.117 0.016 0.000 1.088 13 I CA 1.622 62.930 61.300 0.014 0.000 1.357 13 I CB -0.314 37.693 38.000 0.012 0.000 1.051 13 I HN 0.349 8.559 8.210 0.000 0.000 0.409 14 R N 1.078 121.586 120.500 0.013 0.000 2.091 14 R HA -0.165 4.164 4.340 -0.017 0.000 0.238 14 R C 2.487 178.801 176.300 0.023 0.000 1.136 14 R CA 1.527 57.636 56.100 0.016 0.000 0.959 14 R CB -0.090 30.217 30.300 0.012 0.000 0.856 14 R HN 0.288 8.558 8.270 0.000 0.000 0.437 15 R N -0.348 120.165 120.500 0.022 0.000 2.092 15 R HA -0.063 4.267 4.340 -0.017 0.000 0.231 15 R C 2.303 178.625 176.300 0.036 0.000 1.119 15 R CA 1.203 57.320 56.100 0.029 0.000 0.970 15 R CB -0.266 30.047 30.300 0.021 0.000 0.864 15 R HN 0.249 8.519 8.270 0.000 0.000 0.440 16 A N 1.372 124.211 122.820 0.031 0.000 1.873 16 A HA -0.108 4.201 4.320 -0.017 0.000 0.215 16 A C 2.177 179.785 177.584 0.040 0.000 1.186 16 A CA 1.064 53.123 52.037 0.037 0.000 0.616 16 A CB -0.502 18.518 19.000 0.033 0.000 0.823 16 A HN 0.162 8.312 8.150 0.000 0.000 0.442 17 L N -0.704 120.537 121.223 0.030 0.000 2.083 17 L HA -0.152 4.178 4.340 -0.017 0.000 0.209 17 L C 2.726 179.606 176.870 0.018 0.000 1.083 17 L CA 1.702 56.553 54.840 0.017 0.000 0.752 17 L CB -0.831 41.234 42.059 0.011 0.000 0.899 17 L HN 0.354 8.584 8.230 0.000 0.000 0.433 18 T N -0.984 113.595 114.554 0.042 0.000 2.777 18 T HA -0.194 4.146 4.350 -0.017 0.000 0.266 18 T C 1.995 176.787 174.700 0.155 0.000 1.040 18 T CA 1.155 63.302 62.100 0.079 0.000 1.141 18 T CB -0.154 68.775 68.868 0.101 0.000 0.868 18 T HN 0.268 8.508 8.240 0.000 0.000 0.444 19 R N 0.688 121.262 120.500 0.122 0.000 2.081 19 R HA -0.015 4.315 4.340 -0.017 0.000 0.235 19 R C 2.346 178.718 176.300 0.120 0.000 1.131 19 R CA 1.356 57.534 56.100 0.130 0.000 0.960 19 R CB -0.442 29.907 30.300 0.082 0.000 0.856 19 R HN 0.367 8.637 8.270 0.000 0.000 0.436 20 I N 0.840 121.451 120.570 0.068 0.000 2.226 20 I HA -0.251 3.908 4.170 -0.017 0.000 0.245 20 I C 2.600 178.666 176.117 -0.085 0.000 1.100 20 I CA 1.276 62.587 61.300 0.018 0.000 1.374 20 I CB -0.409 37.588 38.000 -0.006 0.000 1.057 20 I HN 0.335 8.545 8.210 0.000 0.000 0.413 21 A N 0.191 122.961 122.820 -0.083 0.000 1.883 21 A HA -0.264 4.046 4.320 -0.017 0.000 0.217 21 A C 2.244 179.731 177.584 -0.161 0.000 1.186 21 A CA 1.684 53.625 52.037 -0.160 0.000 0.624 21 A CB -0.997 17.893 19.000 -0.182 0.000 0.822 21 A HN 0.426 8.576 8.150 0.000 0.000 0.444 22 H N -0.402 118.651 119.070 -0.028 0.000 2.353 22 H HA -0.098 4.446 4.556 -0.019 0.000 0.300 22 H C 2.087 177.424 175.328 0.016 0.000 1.090 22 H CA 1.806 57.852 56.048 -0.004 0.000 1.327 22 H CB -0.144 29.623 29.762 0.008 0.000 1.383 22 H HN 0.690 8.970 8.280 0.000 0.000 0.508 23 E N 0.152 120.446 120.200 0.157 0.000 2.110 23 E HA -0.136 4.203 4.350 -0.017 0.000 0.193 23 E C 2.328 179.038 176.600 0.182 0.000 0.988 23 E CA 0.733 57.253 56.400 0.200 0.000 0.804 23 E CB -0.008 29.884 29.700 0.319 0.000 0.745 23 E HN 0.396 8.756 8.360 0.000 0.000 0.458 24 M N 0.229 119.788 119.600 -0.069 0.000 2.117 24 M HA -0.160 4.310 4.480 -0.017 0.000 0.262 24 M C 2.301 178.586 176.300 -0.026 0.000 1.065 24 M CA 1.377 56.569 55.300 -0.180 0.000 1.114 24 M CB -0.243 32.124 32.600 -0.388 0.000 1.361 24 M HN 0.115 8.405 8.290 0.000 0.000 0.408 25 I N -0.068 120.482 120.570 -0.033 0.000 2.226 25 I HA -0.263 3.897 4.170 -0.017 0.000 0.245 25 I C 2.449 178.589 176.117 0.039 0.000 1.100 25 I CA 1.082 62.376 61.300 -0.010 0.000 1.374 25 I CB -0.409 37.570 38.000 -0.035 0.000 1.057 25 I HN 0.266 8.476 8.210 0.000 0.000 0.413 26 E N 0.458 120.702 120.200 0.074 0.000 2.072 26 E HA -0.220 4.120 4.350 -0.017 0.000 0.191 26 E C 2.227 178.873 176.600 0.078 0.000 0.985 26 E CA 1.063 57.511 56.400 0.079 0.000 0.801 26 E CB -0.294 29.462 29.700 0.093 0.000 0.750 26 E HN 0.402 8.762 8.360 0.000 0.000 0.452 27 R N 0.628 121.194 120.500 0.110 0.000 2.153 27 R HA 0.037 4.367 4.340 -0.017 0.000 0.218 27 R C 0.887 177.238 176.300 0.086 0.000 1.072 27 R CA 0.832 56.999 56.100 0.110 0.000 0.990 27 R CB 0.281 30.692 30.300 0.185 0.000 0.889 27 R HN 0.045 8.315 8.270 0.000 0.000 0.452 28 N N 0.838 119.582 118.700 0.074 0.000 2.282 28 N HA 0.048 4.777 4.740 -0.017 0.000 0.240 28 N C -0.829 174.699 175.510 0.029 0.000 1.182 28 N CA -0.140 52.940 53.050 0.050 0.000 0.874 28 N CB 0.828 39.344 38.487 0.049 0.000 1.126 28 N HN -0.041 8.339 8.380 0.000 0.000 0.516 35 I N 4.717 125.281 120.570 -0.011 0.000 2.378 35 I HA 0.485 4.644 4.170 -0.017 0.000 0.291 35 I C -0.327 175.780 176.117 -0.017 0.000 0.992 35 I CA -0.435 60.856 61.300 -0.014 0.000 1.154 35 I CB 1.410 39.405 38.000 -0.009 0.000 1.315 35 I HN 0.435 8.645 8.210 0.000 0.000 0.448 36 L N 6.690 127.898 121.223 -0.025 0.000 2.307 36 L HA 0.581 4.911 4.340 -0.017 0.000 0.282 36 L C -0.668 176.189 176.870 -0.022 0.000 1.051 36 L CA -0.816 54.007 54.840 -0.027 0.000 0.804 36 L CB 1.621 43.657 42.059 -0.038 0.000 1.197 36 L HN 0.289 8.519 8.230 0.000 0.000 0.431 37 V N 2.181 122.085 119.914 -0.016 0.000 2.482 37 V HA 0.454 4.564 4.120 -0.017 0.000 0.295 37 V C 0.486 176.569 176.094 -0.019 0.000 1.026 37 V CA -0.585 61.704 62.300 -0.018 0.000 0.856 37 V CB 1.691 33.507 31.823 -0.011 0.000 1.001 37 V HN 0.884 9.074 8.190 0.000 0.000 0.424 38 G N 4.905 113.685 108.800 -0.033 0.000 2.444 38 G HA2 0.697 4.647 3.960 -0.017 0.000 0.268 38 G HA3 0.697 4.647 3.960 -0.017 0.000 0.268 38 G C -0.500 174.380 174.900 -0.032 0.000 1.203 38 G CA -0.406 44.673 45.100 -0.035 0.000 0.835 38 G HN 0.885 9.175 8.290 0.000 0.000 0.543 39 I N -1.694 118.865 120.570 -0.018 0.000 2.608 39 I HA 0.797 4.957 4.170 -0.017 0.000 0.295 39 I C -0.483 175.627 176.117 -0.011 0.000 1.049 39 I CA -1.240 60.052 61.300 -0.014 0.000 1.063 39 I CB 2.142 40.143 38.000 0.001 0.000 1.248 39 I HN 0.637 8.847 8.210 0.000 0.000 0.424 40 K N 2.094 122.485 120.400 -0.015 0.000 5.504 40 K HA -0.135 4.175 4.320 -0.017 0.000 0.578 40 K C 0.618 177.207 176.600 -0.019 0.000 2.575 40 K CA 0.597 56.879 56.287 -0.008 0.000 2.024 40 K CB -0.807 31.700 32.500 0.012 0.000 2.552 40 K HN 0.899 9.149 8.250 0.000 0.000 0.185 41 T N 1.333 115.886 114.554 -0.003 0.000 2.665 41 T HA -0.212 4.127 4.350 -0.017 0.000 0.268 41 T C 1.660 176.397 174.700 0.062 0.000 1.035 41 T CA 2.008 64.112 62.100 0.006 0.000 1.151 41 T CB -0.140 68.775 68.868 0.079 0.000 0.862 41 T HN 0.439 8.679 8.240 0.000 0.000 0.438 42 R N 0.402 120.971 120.500 0.116 0.000 2.153 42 R HA 0.108 4.438 4.340 -0.017 0.000 0.218 42 R C 2.882 179.245 176.300 0.105 0.000 1.072 42 R CA 0.784 56.989 56.100 0.174 0.000 0.990 42 R CB -0.435 29.942 30.300 0.128 0.000 0.889 42 R HN 0.423 8.693 8.270 0.000 0.000 0.452 43 G N 1.381 110.207 108.800 0.042 0.000 2.408 43 G HA2 -0.204 3.745 3.960 -0.017 0.000 0.217 43 G HA3 -0.204 3.745 3.960 -0.017 0.000 0.217 43 G C 1.422 176.314 174.900 -0.015 0.000 1.150 43 G CA 0.465 45.577 45.100 0.020 0.000 0.776 43 G HN 0.138 8.428 8.290 0.000 0.000 0.542 44 I N -0.625 119.894 120.570 -0.085 0.000 2.179 44 I HA -0.158 4.002 4.170 -0.017 0.000 0.242 44 I C 2.420 178.431 176.117 -0.176 0.000 1.088 44 I CA 0.922 62.114 61.300 -0.179 0.000 1.357 44 I CB -0.263 37.554 38.000 -0.305 0.000 1.051 44 I HN 0.091 8.301 8.210 0.000 0.000 0.409 45 Y N 0.744 121.043 120.300 -0.001 0.000 2.224 45 Y HA -0.174 4.377 4.550 0.002 0.000 0.289 45 Y C 2.380 178.277 175.900 -0.005 0.000 1.146 45 Y CA 1.166 59.264 58.100 -0.003 0.000 1.182 45 Y CB -0.711 37.748 38.460 -0.001 0.000 0.983 45 Y HN 0.069 8.349 8.280 0.000 0.000 0.524 46 L N -0.943 120.364 121.223 0.139 0.000 2.046 46 L HA -0.241 4.089 4.340 -0.017 0.000 0.208 46 L C 2.658 179.548 176.870 0.034 0.000 1.077 46 L CA 1.131 56.015 54.840 0.074 0.000 0.747 46 L CB -0.862 41.230 42.059 0.056 0.000 0.896 46 L HN 0.215 8.445 8.230 0.000 0.000 0.432 47 A N 0.150 122.978 122.820 0.012 0.000 1.902 47 A HA -0.224 4.086 4.320 -0.017 0.000 0.217 47 A C 2.327 179.906 177.584 -0.008 0.000 1.181 47 A CA 1.712 53.742 52.037 -0.012 0.000 0.623 47 A CB -0.333 18.651 19.000 -0.028 0.000 0.818 47 A HN 0.339 8.489 8.150 0.000 0.000 0.443 48 K N -0.647 119.759 120.400 0.010 0.000 2.097 48 K HA -0.096 4.214 4.320 -0.017 0.000 0.205 48 K C 2.303 178.917 176.600 0.024 0.000 1.050 48 K CA 1.291 57.590 56.287 0.021 0.000 0.938 48 K CB -0.181 32.351 32.500 0.053 0.000 0.718 48 K HN 0.405 8.655 8.250 0.000 0.000 0.442 49 R N 0.811 121.333 120.500 0.037 0.000 2.073 49 R HA -0.068 4.262 4.340 -0.017 0.000 0.234 49 R C 2.401 178.697 176.300 -0.006 0.000 1.134 49 R CA 1.122 57.235 56.100 0.021 0.000 0.952 49 R CB -0.474 29.843 30.300 0.029 0.000 0.850 49 R HN 0.155 8.425 8.270 0.000 0.000 0.433 50 L N 0.323 121.537 121.223 -0.016 0.000 2.046 50 L HA -0.180 4.150 4.340 -0.017 0.000 0.208 50 L C 2.720 179.557 176.870 -0.054 0.000 1.077 50 L CA 1.277 56.090 54.840 -0.045 0.000 0.747 50 L CB -0.603 41.420 42.059 -0.060 0.000 0.896 50 L HN 0.257 8.487 8.230 0.000 0.000 0.432 51 A N -0.392 122.404 122.820 -0.040 0.000 1.933 51 A HA -0.193 4.117 4.320 -0.017 0.000 0.218 51 A C 2.196 179.758 177.584 -0.036 0.000 1.175 51 A CA 1.500 53.513 52.037 -0.040 0.000 0.628 51 A CB -0.320 18.663 19.000 -0.029 0.000 0.814 51 A HN 0.379 8.529 8.150 0.000 0.000 0.444 52 E N -0.226 119.959 120.200 -0.025 0.000 2.106 52 E HA -0.138 4.202 4.350 -0.017 0.000 0.192 52 E C 2.196 178.776 176.600 -0.034 0.000 0.984 52 E CA 0.669 57.056 56.400 -0.022 0.000 0.806 52 E CB -0.328 29.366 29.700 -0.009 0.000 0.750 52 E HN 0.419 8.779 8.360 0.000 0.000 0.458 53 R N 0.632 121.106 120.500 -0.044 0.000 2.075 53 R HA 0.006 4.335 4.340 -0.017 0.000 0.232 53 R C 2.514 178.757 176.300 -0.095 0.000 1.126 53 R CA 0.622 56.685 56.100 -0.062 0.000 0.963 53 R CB -0.797 29.462 30.300 -0.067 0.000 0.858 53 R HN 0.268 8.538 8.270 0.000 0.000 0.435 54 I N 0.976 121.487 120.570 -0.099 0.000 2.286 54 I HA -0.232 3.927 4.170 -0.017 0.000 0.248 54 I C 2.001 178.069 176.117 -0.082 0.000 1.115 54 I CA 1.326 62.558 61.300 -0.114 0.000 1.392 54 I CB -0.261 37.678 38.000 -0.103 0.000 1.065 54 I HN 0.211 8.421 8.210 0.000 0.000 0.418 55 E N 0.303 120.468 120.200 -0.058 0.000 2.106 55 E HA -0.283 4.056 4.350 -0.017 0.000 0.192 55 E C 2.128 178.706 176.600 -0.037 0.000 0.984 55 E CA 0.929 57.304 56.400 -0.041 0.000 0.806 55 E CB -0.123 29.560 29.700 -0.030 0.000 0.750 55 E HN 0.500 8.860 8.360 0.000 0.000 0.458 56 Q N 0.550 120.326 119.800 -0.041 0.000 2.297 56 Q HA -0.121 4.209 4.340 -0.017 0.000 0.204 56 Q C 1.911 177.891 176.000 -0.034 0.000 0.962 56 Q CA 0.835 56.619 55.803 -0.030 0.000 0.879 56 Q CB 0.196 28.919 28.738 -0.025 0.000 0.947 56 Q HN 0.323 8.593 8.270 0.000 0.000 0.462 57 I N 0.077 120.608 120.570 -0.065 0.000 2.385 57 I HA -0.118 4.042 4.170 -0.017 0.000 0.244 57 I C 2.023 178.114 176.117 -0.044 0.000 1.089 57 I CA 0.566 61.823 61.300 -0.071 0.000 1.410 57 I CB 0.011 37.893 38.000 -0.197 0.000 1.117 57 I HN 0.070 8.280 8.210 0.000 0.000 0.429 58 E N 0.497 120.665 120.200 -0.053 0.000 2.250 58 E HA 0.038 4.377 4.350 -0.017 0.000 0.192 58 E C 1.673 178.261 176.600 -0.020 0.000 0.986 58 E CA 0.940 57.321 56.400 -0.032 0.000 0.849 58 E CB 0.280 29.957 29.700 -0.038 0.000 0.797 58 E HN 0.538 8.898 8.360 0.000 0.000 0.482 59 G N 1.390 110.176 108.800 -0.022 0.000 2.195 59 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.246 59 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.246 59 G C 0.234 175.125 174.900 -0.015 0.000 0.984 59 G CA 0.131 45.222 45.100 -0.015 0.000 0.633 59 G HN 0.165 8.455 8.290 0.000 0.000 0.525 60 N N 1.400 120.089 118.700 -0.019 0.000 2.319 60 N HA 0.575 5.305 4.740 -0.017 0.000 0.305 60 N C -2.625 172.874 175.510 -0.020 0.000 1.103 60 N CA -1.397 51.644 53.050 -0.016 0.000 0.815 60 N CB 2.184 40.662 38.487 -0.014 0.000 1.288 60 N HN 0.101 8.481 8.380 0.000 0.000 0.493 61 P HA 0.064 4.484 4.420 0.000 0.000 0.267 61 P C -0.631 176.656 177.300 -0.021 0.000 1.200 61 P CA -0.069 63.020 63.100 -0.017 0.000 0.772 61 P CB 0.815 32.507 31.700 -0.013 0.000 0.855 62 V N 2.828 122.728 119.914 -0.023 0.000 2.531 62 V HA 0.214 4.324 4.120 -0.017 0.000 0.301 62 V C 0.436 176.516 176.094 -0.023 0.000 1.034 62 V CA -0.403 61.880 62.300 -0.027 0.000 0.865 62 V CB 1.863 33.664 31.823 -0.037 0.000 0.995 62 V HN 0.536 8.726 8.190 0.000 0.000 0.424 63 T N 4.510 119.052 114.554 -0.020 0.000 2.884 63 T HA 0.468 4.808 4.350 -0.017 0.000 0.298 63 T C -0.177 174.510 174.700 -0.022 0.000 0.998 63 T CA -0.112 61.977 62.100 -0.018 0.000 1.124 63 T CB 1.205 70.065 68.868 -0.015 0.000 0.931 63 T HN 0.384 8.624 8.240 0.000 0.000 0.531 64 V N 2.545 122.445 119.914 -0.022 0.000 2.487 64 V HA 0.773 4.882 4.120 -0.017 0.000 0.298 64 V C 0.617 176.693 176.094 -0.029 0.000 1.028 64 V CA -0.632 61.651 62.300 -0.027 0.000 0.860 64 V CB 1.742 33.548 31.823 -0.029 0.000 0.991 64 V HN 1.054 9.244 8.190 0.000 0.000 0.427 65 G N 3.406 112.187 108.800 -0.030 0.000 3.013 65 G HA2 0.882 4.832 3.960 -0.017 0.000 0.278 65 G HA3 0.882 4.832 3.960 -0.017 0.000 0.278 65 G C -1.122 173.753 174.900 -0.042 0.000 1.353 65 G CA -0.562 44.519 45.100 -0.032 0.000 1.043 65 G HN 0.791 9.081 8.290 0.000 0.000 0.523 66 E N -1.446 118.729 120.200 -0.042 0.000 2.372 66 E HA 0.580 4.920 4.350 -0.017 0.000 0.279 66 E C -1.726 174.853 176.600 -0.036 0.000 0.946 66 E CA -0.868 55.502 56.400 -0.050 0.000 0.769 66 E CB 2.223 31.876 29.700 -0.077 0.000 1.230 66 E HN 0.339 8.699 8.360 0.000 0.000 0.442 67 I N 1.617 122.168 120.570 -0.031 0.000 2.406 67 I HA 0.243 4.402 4.170 -0.017 0.000 0.290 67 I C -0.906 175.197 176.117 -0.023 0.000 0.999 67 I CA -0.925 60.363 61.300 -0.020 0.000 1.124 67 I CB 1.806 39.800 38.000 -0.011 0.000 1.289 67 I HN 0.544 8.754 8.210 0.000 0.000 0.441 68 D N 7.882 128.271 120.400 -0.018 0.000 2.380 68 D HA 0.497 5.126 4.640 -0.017 0.000 0.230 68 D C -0.780 175.517 176.300 -0.005 0.000 1.154 68 D CA 0.043 54.033 54.000 -0.017 0.000 0.859 68 D CB 0.583 41.375 40.800 -0.013 0.000 1.045 68 D HN 0.276 8.646 8.370 0.000 0.000 0.495 69 I N 2.325 122.890 120.570 -0.008 0.000 2.545 69 I HA 0.342 4.502 4.170 -0.017 0.000 0.292 69 I C -0.083 176.021 176.117 -0.021 0.000 1.040 69 I CA -0.683 60.616 61.300 -0.002 0.000 1.068 69 I CB 2.484 40.483 38.000 -0.002 0.000 1.251 69 I HN 0.121 8.331 8.210 0.000 0.000 0.424 70 T N 5.811 120.351 114.554 -0.024 0.000 2.861 70 T HA 0.552 4.891 4.350 -0.017 0.000 0.287 70 T C -0.269 174.322 174.700 -0.183 0.000 1.003 70 T CA -0.558 61.467 62.100 -0.124 0.000 0.977 70 T CB 1.674 70.459 68.868 -0.139 0.000 0.996 70 T HN 0.271 8.511 8.240 0.000 0.000 0.448 71 L N 2.619 123.674 121.223 -0.280 0.000 2.439 71 L HA 0.556 4.886 4.340 -0.017 0.000 0.261 71 L C -1.132 175.466 176.870 -0.453 0.000 1.153 71 L CA -0.559 54.149 54.840 -0.220 0.000 0.808 71 L CB 0.597 42.574 42.059 -0.136 0.000 1.126 71 L HN 0.650 8.880 8.230 0.000 0.000 0.460 72 Y N 0.775 121.074 120.300 -0.001 0.000 2.399 72 Y HA 0.385 4.926 4.550 -0.015 0.000 0.327 72 Y C -0.275 175.622 175.900 -0.005 0.000 1.111 72 Y CA -0.868 57.230 58.100 -0.002 0.000 1.047 72 Y CB 1.541 39.999 38.460 -0.003 0.000 1.259 72 Y HN 0.468 8.748 8.280 0.000 0.000 0.434 83 D N 2.547 122.942 120.400 -0.007 0.000 2.389 83 D HA 0.016 4.646 4.640 -0.017 0.000 0.263 83 D C -0.270 176.045 176.300 0.024 0.000 1.255 83 D CA 0.955 54.961 54.000 0.010 0.000 0.914 83 D CB 0.714 41.499 40.800 -0.025 0.000 1.116 83 D HN 0.420 8.790 8.370 0.000 0.000 0.502 84 E N 3.700 123.940 120.200 0.066 0.000 2.028 84 E HA 0.249 4.589 4.350 -0.017 0.000 0.266 84 E C -2.302 174.366 176.600 0.114 0.000 0.962 84 E CA -1.782 54.660 56.400 0.069 0.000 0.784 84 E CB 1.205 30.941 29.700 0.059 0.000 1.114 84 E HN 0.143 8.503 8.360 0.000 0.000 0.414 85 P HA 0.149 4.569 4.420 0.000 0.000 0.286 85 P C -0.596 176.756 177.300 0.086 0.000 1.269 85 P CA -0.129 63.012 63.100 0.068 0.000 0.787 85 P CB 0.777 32.489 31.700 0.020 0.000 0.920 86 L N 3.208 124.509 121.223 0.130 0.000 2.322 86 L HA 0.412 4.742 4.340 -0.017 0.000 0.279 86 L C -0.104 176.807 176.870 0.069 0.000 1.036 86 L CA -1.169 53.734 54.840 0.106 0.000 0.807 86 L CB 1.820 43.966 42.059 0.145 0.000 1.226 86 L HN 0.058 8.288 8.230 0.000 0.000 0.433 87 V N 3.738 123.679 119.914 0.045 0.000 2.368 87 V HA 0.138 4.248 4.120 -0.017 0.000 0.266 87 V C 0.971 177.082 176.094 0.029 0.000 1.045 87 V CA -0.340 61.977 62.300 0.029 0.000 0.899 87 V CB 0.917 32.751 31.823 0.018 0.000 1.006 87 V HN 0.763 8.953 8.190 0.000 0.000 0.470 88 K N 3.350 123.767 120.400 0.028 0.000 2.116 88 K HA 0.302 4.612 4.320 -0.017 0.000 0.203 88 K C 0.947 177.555 176.600 0.014 0.000 1.052 88 K CA 0.982 57.285 56.287 0.026 0.000 0.952 88 K CB 0.226 32.742 32.500 0.027 0.000 0.729 88 K HN 0.850 9.100 8.250 0.000 0.000 0.446 89 G N -0.603 108.201 108.800 0.007 0.000 2.441 89 G HA2 0.567 4.517 3.960 -0.017 0.000 0.294 89 G HA3 0.567 4.517 3.960 -0.017 0.000 0.294 89 G C -2.030 172.868 174.900 -0.004 0.000 1.393 89 G CA -0.351 44.750 45.100 0.002 0.000 0.796 89 G HN 0.156 8.446 8.290 0.000 0.000 0.494 90 A N -0.226 122.591 122.820 -0.006 0.000 2.520 90 A HA 0.760 5.069 4.320 -0.017 0.000 0.298 90 A C -1.999 175.578 177.584 -0.012 0.000 1.051 90 A CA -0.385 51.646 52.037 -0.010 0.000 0.690 90 A CB 2.388 21.384 19.000 -0.007 0.000 1.281 90 A HN 0.812 8.962 8.150 0.000 0.000 0.402 91 D N 2.036 122.425 120.400 -0.017 0.000 2.358 91 D HA 0.494 5.124 4.640 -0.017 0.000 0.253 91 D C -1.374 174.915 176.300 -0.019 0.000 1.288 91 D CA 0.066 54.056 54.000 -0.017 0.000 0.950 91 D CB 0.436 41.222 40.800 -0.022 0.000 1.197 91 D HN 0.402 8.772 8.370 0.000 0.000 0.550 92 I N 5.323 125.884 120.570 -0.014 0.000 2.411 92 I HA 0.285 4.445 4.170 -0.017 0.000 0.284 92 I C -1.285 174.826 176.117 -0.011 0.000 1.012 92 I CA -1.804 59.488 61.300 -0.014 0.000 1.119 92 I CB 2.364 40.357 38.000 -0.011 0.000 1.261 92 I HN 0.190 8.400 8.210 0.000 0.000 0.448 93 P HA -0.011 4.409 4.420 0.000 0.000 0.242 93 P C -0.052 177.243 177.300 -0.008 0.000 1.197 93 P CA 0.595 63.689 63.100 -0.010 0.000 0.765 93 P CB 0.065 31.759 31.700 -0.011 0.000 0.936 94 V N -4.234 115.675 119.914 -0.007 0.000 3.159 94 V HA 0.532 4.641 4.120 -0.017 0.000 0.308 94 V C -0.868 175.223 176.094 -0.005 0.000 1.190 94 V CA -1.428 60.869 62.300 -0.006 0.000 1.037 94 V CB 1.805 33.624 31.823 -0.006 0.000 1.060 94 V HN -0.285 7.905 8.190 0.000 0.000 0.437 95 D N 1.240 121.638 120.400 -0.003 0.000 2.425 95 D HA 0.242 4.872 4.640 -0.017 0.000 0.247 95 D C 1.017 177.316 176.300 -0.002 0.000 1.147 95 D CA 0.280 54.279 54.000 -0.002 0.000 0.879 95 D CB 1.208 42.007 40.800 -0.001 0.000 1.179 95 D HN 0.780 9.150 8.370 0.000 0.000 0.456 96 I N -0.172 120.398 120.570 -0.001 0.000 3.956 96 I HA 0.167 4.327 4.170 -0.017 0.000 0.333 96 I C 0.380 176.498 176.117 0.002 0.000 1.302 96 I CA -0.409 60.892 61.300 0.000 0.000 1.122 96 I CB 0.023 38.024 38.000 0.001 0.000 1.013 96 I HN 0.024 8.234 8.210 0.000 0.000 0.405 97 T N 3.274 117.829 114.554 0.002 0.000 2.902 97 T HA 0.004 4.344 4.350 -0.017 0.000 0.301 97 T C 0.395 175.097 174.700 0.003 0.000 1.012 97 T CA 0.634 62.736 62.100 0.002 0.000 1.151 97 T CB 0.195 69.064 68.868 0.002 0.000 0.946 97 T HN 0.456 8.696 8.240 0.000 0.000 0.542 98 D N 1.001 121.403 120.400 0.004 0.000 3.076 98 D HA -0.126 4.504 4.640 -0.017 0.000 0.218 98 D C 0.311 176.614 176.300 0.005 0.000 1.156 98 D CA 1.081 55.083 54.000 0.005 0.000 0.921 98 D CB -0.365 40.437 40.800 0.004 0.000 1.113 98 D HN 0.516 8.886 8.370 0.000 0.000 0.418 99 Q N -0.198 119.605 119.800 0.006 0.000 2.306 99 Q HA 0.498 4.827 4.340 -0.017 0.000 0.269 99 Q C 0.399 176.405 176.000 0.010 0.000 1.053 99 Q CA -0.505 55.302 55.803 0.006 0.000 0.879 99 Q CB 1.598 30.339 28.738 0.004 0.000 1.344 99 Q HN 0.063 8.333 8.270 0.000 0.000 0.464 100 K N 0.744 121.152 120.400 0.013 0.000 2.234 100 K HA 0.489 4.799 4.320 -0.017 0.000 0.277 100 K C -0.771 175.839 176.600 0.018 0.000 1.038 100 K CA -0.370 55.929 56.287 0.020 0.000 0.888 100 K CB 1.252 33.768 32.500 0.027 0.000 1.091 100 K HN 0.200 8.450 8.250 0.000 0.000 0.467 101 V N 5.154 125.081 119.914 0.021 0.000 2.513 101 V HA 0.428 4.537 4.120 -0.017 0.000 0.299 101 V C -0.205 175.908 176.094 0.032 0.000 1.035 101 V CA -0.837 61.474 62.300 0.018 0.000 0.889 101 V CB 1.606 33.437 31.823 0.013 0.000 0.988 101 V HN 0.636 8.826 8.190 0.000 0.000 0.440 102 I N 5.416 126.002 120.570 0.026 0.000 2.382 102 I HA 0.382 4.541 4.170 -0.017 0.000 0.285 102 I C -0.330 175.805 176.117 0.030 0.000 1.007 102 I CA -0.414 60.914 61.300 0.045 0.000 1.142 102 I CB 1.479 39.496 38.000 0.029 0.000 1.289 102 I HN 0.362 8.572 8.210 0.000 0.000 0.453 103 L N 6.602 127.850 121.223 0.042 0.000 2.426 103 L HA 0.317 4.647 4.340 -0.017 0.000 0.271 103 L C -0.295 176.597 176.870 0.036 0.000 1.169 103 L CA -0.322 54.536 54.840 0.030 0.000 0.836 103 L CB 1.102 43.180 42.059 0.032 0.000 1.112 103 L HN 0.320 8.550 8.230 0.000 0.000 0.465 104 V N 2.047 121.973 119.914 0.020 0.000 2.444 104 V HA 0.388 4.498 4.120 -0.017 0.000 0.294 104 V C -0.626 175.483 176.094 0.025 0.000 1.022 104 V CA -0.575 61.739 62.300 0.022 0.000 0.850 104 V CB 1.806 33.631 31.823 0.003 0.000 0.992 104 V HN 0.636 8.826 8.190 0.000 0.000 0.426 105 D N 2.171 122.595 120.400 0.040 0.000 2.575 105 D HA 0.338 4.967 4.640 -0.017 0.000 0.236 105 D C 0.421 176.751 176.300 0.049 0.000 1.075 105 D CA -0.464 53.562 54.000 0.043 0.000 0.860 105 D CB 2.472 43.303 40.800 0.050 0.000 1.475 105 D HN 0.601 8.971 8.370 0.000 0.000 0.474 106 D N 1.110 121.540 120.400 0.050 0.000 2.120 106 D HA -0.069 4.561 4.640 -0.017 0.000 0.202 106 D C 0.716 177.048 176.300 0.054 0.000 0.972 106 D CA 0.885 54.916 54.000 0.053 0.000 0.837 106 D CB -0.196 40.638 40.800 0.056 0.000 0.989 106 D HN 0.154 8.524 8.370 0.000 0.000 0.469 107 V N -1.259 118.692 119.914 0.061 0.000 2.569 107 V HA 0.512 4.621 4.120 -0.017 0.000 0.301 107 V C -0.936 175.215 176.094 0.095 0.000 1.044 107 V CA -1.363 60.976 62.300 0.066 0.000 0.874 107 V CB 1.635 33.488 31.823 0.050 0.000 1.002 107 V HN 0.097 8.287 8.190 0.000 0.000 0.424 108 L N 5.527 126.808 121.223 0.098 0.000 2.265 108 L HA 0.583 4.912 4.340 -0.017 0.000 0.288 108 L C -0.219 176.769 176.870 0.197 0.000 1.058 108 L CA 0.352 55.265 54.840 0.121 0.000 0.809 108 L CB 0.913 43.025 42.059 0.088 0.000 1.179 108 L HN 0.859 9.089 8.230 0.000 0.000 0.429 109 Y N 2.346 122.674 120.300 0.045 0.000 2.888 109 Y HA 0.143 4.683 4.550 -0.016 0.000 0.125 109 Y C 1.823 177.760 175.900 0.062 0.000 0.880 109 Y CA 0.958 59.096 58.100 0.063 0.000 1.860 109 Y CB -0.154 38.338 38.460 0.053 0.000 1.224 109 Y HN 0.630 8.910 8.280 0.000 0.000 0.288 110 T N -1.432 113.027 114.554 -0.159 0.000 3.023 110 T HA 0.233 4.573 4.350 -0.017 0.000 0.266 110 T C 1.588 176.248 174.700 -0.067 0.000 1.093 110 T CA 1.376 63.340 62.100 -0.225 0.000 1.129 110 T CB -0.464 68.191 68.868 -0.355 0.000 0.899 110 T HN 1.153 9.393 8.240 0.000 0.000 0.491 111 G N 1.512 110.303 108.800 -0.015 0.000 2.176 111 G HA2 -0.306 3.644 3.960 -0.017 0.000 0.253 111 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.253 111 G C 1.075 175.970 174.900 -0.008 0.000 0.979 111 G CA 0.330 45.432 45.100 0.003 0.000 0.641 111 G HN 0.547 8.837 8.290 0.000 0.000 0.530 112 R N -0.048 120.435 120.500 -0.029 0.000 2.148 112 R HA 0.034 4.364 4.340 -0.017 0.000 0.227 112 R C 2.585 178.881 176.300 -0.006 0.000 1.103 112 R CA 1.732 57.819 56.100 -0.022 0.000 0.983 112 R CB -0.362 29.915 30.300 -0.039 0.000 0.874 112 R HN 0.440 8.710 8.270 0.000 0.000 0.451 113 T N 0.401 114.955 114.554 0.001 0.000 2.812 113 T HA -0.048 4.291 4.350 -0.017 0.000 0.264 113 T C 1.999 176.706 174.700 0.012 0.000 1.042 113 T CA 0.947 63.051 62.100 0.008 0.000 1.140 113 T CB -0.070 68.807 68.868 0.014 0.000 0.870 113 T HN -0.030 8.210 8.240 0.000 0.000 0.445 114 V N 1.765 121.688 119.914 0.016 0.000 2.343 114 V HA -0.184 3.926 4.120 -0.017 0.000 0.247 114 V C 2.678 178.779 176.094 0.013 0.000 1.051 114 V CA 1.678 63.989 62.300 0.018 0.000 1.036 114 V CB -0.629 31.209 31.823 0.024 0.000 0.654 114 V HN 0.371 8.561 8.190 0.000 0.000 0.451 115 R N 0.226 120.732 120.500 0.009 0.000 2.083 115 R HA -0.205 4.125 4.340 -0.017 0.000 0.237 115 R C 2.303 178.608 176.300 0.007 0.000 1.137 115 R CA 1.842 57.945 56.100 0.006 0.000 0.951 115 R CB -0.457 29.844 30.300 0.002 0.000 0.851 115 R HN 0.495 8.765 8.270 0.000 0.000 0.434 116 A N 0.105 122.930 122.820 0.008 0.000 1.933 116 A HA -0.077 4.232 4.320 -0.017 0.000 0.218 116 A C 2.333 179.922 177.584 0.009 0.000 1.175 116 A CA 1.730 53.773 52.037 0.010 0.000 0.628 116 A CB -1.081 17.927 19.000 0.013 0.000 0.814 116 A HN 0.591 8.741 8.150 0.000 0.000 0.444 117 G N -0.878 107.927 108.800 0.009 0.000 2.402 117 G HA2 -0.200 3.750 3.960 -0.017 0.000 0.216 117 G HA3 -0.200 3.750 3.960 -0.017 0.000 0.216 117 G C 1.649 176.554 174.900 0.008 0.000 1.162 117 G CA 1.086 46.190 45.100 0.008 0.000 0.777 117 G HN 0.436 8.726 8.290 0.000 0.000 0.539 118 M N 0.534 120.140 119.600 0.010 0.000 2.117 118 M HA -0.072 4.398 4.480 -0.017 0.000 0.262 118 M C 2.124 178.428 176.300 0.007 0.000 1.065 118 M CA 1.496 56.802 55.300 0.009 0.000 1.114 118 M CB -0.332 32.273 32.600 0.010 0.000 1.361 118 M HN 0.099 8.389 8.290 0.000 0.000 0.408 119 D N 0.555 120.959 120.400 0.007 0.000 2.117 119 D HA -0.091 4.539 4.640 -0.017 0.000 0.197 119 D C 1.949 178.253 176.300 0.005 0.000 0.987 119 D CA 1.576 55.579 54.000 0.006 0.000 0.829 119 D CB -0.263 40.541 40.800 0.006 0.000 0.961 119 D HN 0.332 8.702 8.370 0.000 0.000 0.460 120 A N 0.593 123.417 122.820 0.006 0.000 1.902 120 A HA -0.135 4.174 4.320 -0.017 0.000 0.217 120 A C 2.361 179.947 177.584 0.003 0.000 1.181 120 A CA 0.982 53.021 52.037 0.004 0.000 0.623 120 A CB -0.800 18.202 19.000 0.004 0.000 0.818 120 A HN 0.212 8.362 8.150 0.000 0.000 0.443 121 L N 0.054 121.279 121.223 0.004 0.000 2.046 121 L HA -0.156 4.174 4.340 -0.017 0.000 0.208 121 L C 2.563 179.436 176.870 0.004 0.000 1.077 121 L CA 1.560 56.402 54.840 0.004 0.000 0.747 121 L CB -0.622 41.441 42.059 0.006 0.000 0.896 121 L HN 0.456 8.686 8.230 0.000 0.000 0.432 122 V N -4.099 115.818 119.914 0.004 0.000 3.141 122 V HA -0.141 3.969 4.120 -0.017 0.000 0.265 122 V C 1.327 177.423 176.094 0.003 0.000 1.126 122 V CA 1.647 63.950 62.300 0.004 0.000 1.141 122 V CB -0.536 31.289 31.823 0.004 0.000 0.743 122 V HN 0.305 8.495 8.190 0.000 0.000 0.492 123 D N 1.000 121.402 120.400 0.003 0.000 2.240 123 D HA 0.007 4.637 4.640 -0.017 0.000 0.206 123 D C 2.087 178.388 176.300 0.001 0.000 0.963 123 D CA 1.476 55.478 54.000 0.002 0.000 0.863 123 D CB 0.251 41.053 40.800 0.003 0.000 0.973 123 D HN 0.546 8.916 8.370 0.000 0.000 0.501 124 V N -2.826 117.088 119.914 0.001 0.000 3.406 124 V HA 0.510 4.620 4.120 -0.017 0.000 0.263 124 V C 0.871 176.965 176.094 0.000 0.000 1.172 124 V CA 0.866 63.166 62.300 0.000 0.000 1.140 124 V CB -0.025 31.798 31.823 -0.001 0.000 0.784 124 V HN 0.090 8.280 8.190 0.000 0.000 0.467 125 G N -0.008 108.793 108.800 0.001 0.000 2.489 125 G HA2 0.537 4.487 3.960 -0.017 0.000 0.305 125 G HA3 0.537 4.487 3.960 -0.017 0.000 0.305 125 G C -1.233 173.668 174.900 0.002 0.000 1.311 125 G CA -1.084 44.017 45.100 0.001 0.000 0.813 125 G HN 0.088 8.378 8.290 0.000 0.000 0.480 126 R N 1.517 122.018 120.500 0.003 0.000 2.868 126 R HA 0.289 4.619 4.340 -0.017 0.000 0.289 126 R C -2.535 173.767 176.300 0.004 0.000 1.443 126 R CA -1.433 54.669 56.100 0.003 0.000 1.651 126 R CB 1.603 31.905 30.300 0.003 0.000 1.242 126 R HN 0.350 8.620 8.270 0.000 0.000 0.621 127 P HA 0.002 4.422 4.420 0.000 0.000 0.267 127 P C 0.263 177.568 177.300 0.008 0.000 1.200 127 P CA 0.252 63.356 63.100 0.007 0.000 0.772 127 P CB 1.203 32.908 31.700 0.009 0.000 0.855 128 S N 0.450 116.156 115.700 0.009 0.000 2.423 128 S HA -0.020 4.439 4.470 -0.017 0.000 0.231 128 S C 1.004 175.611 174.600 0.011 0.000 1.014 128 S CA 1.160 59.366 58.200 0.009 0.000 0.965 128 S CB -0.316 62.890 63.200 0.010 0.000 0.785 128 S HN 0.841 9.151 8.310 0.000 0.000 0.495 129 S N -0.566 115.143 115.700 0.015 0.000 2.578 129 S HA 0.629 5.089 4.470 -0.017 0.000 0.272 129 S C -1.477 173.137 174.600 0.023 0.000 1.145 129 S CA -1.056 57.154 58.200 0.018 0.000 0.835 129 S CB 0.837 64.050 63.200 0.020 0.000 1.104 129 S HN 0.133 8.443 8.310 0.000 0.000 0.458 130 I N 1.684 122.269 120.570 0.025 0.000 2.447 130 I HA 0.431 4.590 4.170 -0.017 0.000 0.287 130 I C -0.236 175.906 176.117 0.042 0.000 1.023 130 I CA -0.449 60.870 61.300 0.031 0.000 1.083 130 I CB 2.099 40.112 38.000 0.023 0.000 1.245 130 I HN 0.673 8.883 8.210 0.000 0.000 0.434 131 Q N 4.402 124.243 119.800 0.068 0.000 2.252 131 Q HA 0.735 5.065 4.340 -0.017 0.000 0.256 131 Q C -1.410 174.657 176.000 0.111 0.000 1.020 131 Q CA -1.043 54.819 55.803 0.098 0.000 0.913 131 Q CB 3.005 31.857 28.738 0.191 0.000 1.286 131 Q HN 0.408 8.678 8.270 0.000 0.000 0.480 132 L N 0.398 121.699 121.223 0.131 0.000 2.439 132 L HA 0.745 5.075 4.340 -0.017 0.000 0.270 132 L C -1.841 175.158 176.870 0.215 0.000 0.972 132 L CA -0.268 54.648 54.840 0.127 0.000 0.836 132 L CB 1.741 43.841 42.059 0.068 0.000 1.255 132 L HN 0.672 8.902 8.230 0.000 0.000 0.404 133 A N 4.888 127.832 122.820 0.206 0.000 2.318 133 A HA 0.838 5.148 4.320 -0.017 0.000 0.324 133 A C -0.995 176.662 177.584 0.122 0.000 1.170 133 A CA -0.141 52.033 52.037 0.229 0.000 0.810 133 A CB 1.472 20.535 19.000 0.105 0.000 1.198 133 A HN 1.362 9.512 8.150 0.000 0.000 0.484 134 V N 1.601 121.585 119.914 0.116 0.000 2.876 134 V HA 0.610 4.719 4.120 -0.017 0.000 0.312 134 V C 0.427 176.564 176.094 0.072 0.000 1.085 134 V CA -0.565 61.783 62.300 0.080 0.000 0.945 134 V CB 1.519 33.386 31.823 0.073 0.000 1.017 134 V HN 0.962 9.152 8.190 0.000 0.000 0.428 135 L N 4.271 125.529 121.223 0.057 0.000 2.072 135 L HA 0.367 4.697 4.340 -0.017 0.000 0.205 135 L C 0.515 177.413 176.870 0.046 0.000 1.079 135 L CA 1.933 56.802 54.840 0.049 0.000 0.752 135 L CB 0.277 42.362 42.059 0.043 0.000 0.906 135 L HN 0.662 8.892 8.230 0.000 0.000 0.436 136 V N -0.149 119.792 119.914 0.046 0.000 2.841 136 V HA 0.408 4.518 4.120 -0.017 0.000 0.310 136 V C -1.444 174.677 176.094 0.045 0.000 1.090 136 V CA -0.978 61.346 62.300 0.039 0.000 0.930 136 V CB 1.858 33.699 31.823 0.029 0.000 1.014 136 V HN 0.070 8.260 8.190 0.000 0.000 0.425 137 D N 2.479 122.904 120.400 0.041 0.000 2.481 137 D HA 0.388 5.018 4.640 -0.017 0.000 0.246 137 D C 0.641 176.967 176.300 0.043 0.000 1.109 137 D CA -0.707 53.323 54.000 0.049 0.000 0.845 137 D CB 1.641 42.465 40.800 0.040 0.000 1.160 137 D HN 0.655 9.025 8.370 0.000 0.000 0.534 138 R N 2.836 123.370 120.500 0.058 0.000 2.393 138 R HA 0.478 4.807 4.340 -0.017 0.000 0.244 138 R C 1.129 177.496 176.300 0.112 0.000 0.920 138 R CA 0.008 56.139 56.100 0.052 0.000 1.076 138 R CB 0.048 30.337 30.300 -0.018 0.000 1.119 138 R HN 0.437 8.707 8.270 0.000 0.000 0.524 139 G N 1.533 110.387 108.800 0.091 0.000 2.645 139 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.239 139 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.239 139 G C -0.254 174.741 174.900 0.160 0.000 1.331 139 G CA -0.159 44.952 45.100 0.019 0.000 0.890 139 G HN 0.593 8.883 8.290 0.000 0.000 0.572 140 H N -1.662 117.490 119.070 0.137 0.000 2.826 140 H HA -0.134 4.411 4.556 -0.018 0.000 0.306 140 H C 1.221 176.604 175.328 0.092 0.000 1.235 140 H CA 1.428 57.570 56.048 0.157 0.000 1.150 140 H CB -0.980 28.959 29.762 0.295 0.000 1.409 140 H HN 0.762 9.042 8.280 0.000 0.000 0.420 141 R N 1.155 121.705 120.500 0.082 0.000 2.643 141 R HA 0.081 4.411 4.340 -0.017 0.000 0.270 141 R C 1.246 177.551 176.300 0.007 0.000 1.061 141 R CA 0.550 56.671 56.100 0.035 0.000 1.107 141 R CB 0.428 30.739 30.300 0.018 0.000 0.999 141 R HN 0.444 8.714 8.270 0.000 0.000 0.460 142 E N 2.510 122.694 120.200 -0.026 0.000 2.526 142 E HA 0.190 4.530 4.350 -0.017 0.000 0.208 142 E C -0.398 176.189 176.600 -0.022 0.000 0.997 142 E CA 0.067 56.449 56.400 -0.031 0.000 0.961 142 E CB 0.460 30.121 29.700 -0.064 0.000 1.030 142 E HN 0.322 8.682 8.360 0.000 0.000 0.483 143 L N 0.962 122.175 121.223 -0.016 0.000 2.415 143 L HA 0.381 4.711 4.340 -0.017 0.000 0.256 143 L C -2.412 174.455 176.870 -0.005 0.000 1.010 143 L CA -2.255 52.579 54.840 -0.010 0.000 0.826 143 L CB 2.451 44.503 42.059 -0.011 0.000 1.405 143 L HN -0.218 8.012 8.230 0.000 0.000 0.410 144 P HA 0.171 4.591 4.420 0.000 0.000 0.226 144 P C -0.833 176.466 177.300 -0.003 0.000 1.783 144 P CA 0.090 63.188 63.100 -0.004 0.000 0.980 144 P CB -0.243 31.454 31.700 -0.004 0.000 1.967 145 I N 2.568 123.138 120.570 -0.000 0.000 2.441 145 I HA 0.415 4.575 4.170 -0.017 0.000 0.295 145 I C 0.851 176.971 176.117 0.004 0.000 0.994 145 I CA -1.022 60.280 61.300 0.003 0.000 1.144 145 I CB 2.220 40.225 38.000 0.009 0.000 1.314 145 I HN 0.225 8.435 8.210 0.000 0.000 0.445 146 R N 4.247 124.747 120.500 -0.000 0.000 2.725 146 R HA 0.910 5.240 4.340 -0.017 0.000 0.277 146 R C -1.199 175.097 176.300 -0.006 0.000 0.987 146 R CA -0.856 55.241 56.100 -0.005 0.000 0.901 146 R CB 1.858 32.147 30.300 -0.018 0.000 1.207 146 R HN 0.533 8.803 8.270 0.000 0.000 0.463 147 A N 1.402 124.220 122.820 -0.003 0.000 2.340 147 A HA 0.230 4.540 4.320 -0.017 0.000 0.268 147 A C -0.049 177.496 177.584 -0.065 0.000 1.100 147 A CA -0.657 51.379 52.037 -0.001 0.000 0.803 147 A CB 0.433 19.451 19.000 0.030 0.000 1.043 147 A HN 0.925 9.075 8.150 0.000 0.000 0.488 148 D N -0.321 120.006 120.400 -0.121 0.000 2.271 148 D HA 0.062 4.692 4.640 -0.017 0.000 0.206 148 D C -0.695 175.222 176.300 -0.638 0.000 0.967 148 D CA 1.597 55.365 54.000 -0.385 0.000 0.867 148 D CB 0.146 40.655 40.800 -0.485 0.000 0.960 148 D HN 0.610 8.980 8.370 0.000 0.000 0.509 149 Y N -0.073 120.236 120.300 0.015 0.000 2.406 149 Y HA 0.515 5.056 4.550 -0.015 0.000 0.340 149 Y C -0.131 175.780 175.900 0.018 0.000 0.975 149 Y CA -0.784 57.327 58.100 0.017 0.000 1.056 149 Y CB 2.040 40.511 38.460 0.018 0.000 1.210 149 Y HN -0.319 7.961 8.280 0.000 0.000 0.448 150 I N 1.569 122.225 120.570 0.143 0.000 2.534 150 I HA 0.351 4.510 4.170 -0.017 0.000 0.288 150 I C 0.841 177.007 176.117 0.082 0.000 1.077 150 I CA -0.532 60.823 61.300 0.092 0.000 1.051 150 I CB 2.392 40.422 38.000 0.050 0.000 1.234 150 I HN 0.928 9.138 8.210 0.000 0.000 0.425 151 G N 4.890 113.733 108.800 0.071 0.000 2.414 151 G HA2 -0.081 3.869 3.960 -0.017 0.000 0.215 151 G HA3 -0.081 3.869 3.960 -0.017 0.000 0.215 151 G C 0.493 175.418 174.900 0.041 0.000 1.188 151 G CA 0.731 45.864 45.100 0.055 0.000 0.783 151 G HN 0.533 8.823 8.290 0.000 0.000 0.537 152 K N -0.142 120.279 120.400 0.035 0.000 2.550 152 K HA 0.252 4.561 4.320 -0.017 0.000 0.252 152 K C -1.726 174.887 176.600 0.022 0.000 0.943 152 K CA -0.652 55.650 56.287 0.024 0.000 0.806 152 K CB 1.223 33.733 32.500 0.017 0.000 1.289 152 K HN 0.149 8.399 8.250 0.000 0.000 0.435 153 N N 3.130 121.840 118.700 0.017 0.000 2.499 153 N HA 0.356 5.085 4.740 -0.017 0.000 0.281 153 N C -1.015 174.501 175.510 0.010 0.000 1.098 153 N CA -0.376 52.682 53.050 0.013 0.000 0.979 153 N CB 1.274 39.765 38.487 0.008 0.000 1.121 153 N HN 0.403 8.783 8.380 0.000 0.000 0.466 154 I N 3.535 124.111 120.570 0.011 0.000 2.517 154 I HA 0.349 4.509 4.170 -0.017 0.000 0.280 154 I C -2.521 173.606 176.117 0.016 0.000 1.061 154 I CA -2.451 58.854 61.300 0.008 0.000 1.091 154 I CB 1.655 39.657 38.000 0.002 0.000 1.205 154 I HN 0.386 8.596 8.210 0.000 0.000 0.459 155 P HA 0.175 4.595 4.420 0.000 0.000 0.268 155 P C -0.741 176.591 177.300 0.052 0.000 1.204 155 P CA 0.302 63.419 63.100 0.028 0.000 0.768 155 P CB 1.015 32.725 31.700 0.017 0.000 0.842 156 T N -1.119 113.505 114.554 0.117 0.000 2.864 156 T HA 0.557 4.897 4.350 -0.017 0.000 0.299 156 T C 0.019 174.844 174.700 0.207 0.000 1.166 156 T CA -0.774 61.392 62.100 0.110 0.000 1.007 156 T CB 1.079 69.979 68.868 0.053 0.000 1.219 156 T HN 0.432 8.672 8.240 0.000 0.000 0.506 157 S N 0.252 115.988 115.700 0.060 0.000 2.693 157 S HA 0.422 4.882 4.470 -0.017 0.000 0.276 157 S C 0.709 175.187 174.600 -0.203 0.000 1.192 157 S CA -0.826 57.381 58.200 0.012 0.000 0.994 157 S CB 1.036 64.236 63.200 -0.001 0.000 1.012 157 S HN 0.746 9.056 8.310 0.000 0.000 0.550 158 K N 1.010 121.242 120.400 -0.281 0.000 2.288 158 K HA 0.011 4.321 4.320 -0.017 0.000 0.201 158 K C 2.108 178.622 176.600 -0.144 0.000 1.048 158 K CA 1.266 57.341 56.287 -0.352 0.000 0.956 158 K CB -0.419 31.956 32.500 -0.207 0.000 0.746 158 K HN 0.701 8.951 8.250 0.000 0.000 0.461 159 S N 0.081 115.728 115.700 -0.087 0.000 2.458 159 S HA 0.030 4.489 4.470 -0.017 0.000 0.223 159 S C 0.555 175.131 174.600 -0.039 0.000 1.019 159 S CA -0.236 57.939 58.200 -0.041 0.000 0.937 159 S CB -0.134 63.054 63.200 -0.019 0.000 0.788 159 S HN 0.199 8.509 8.310 0.000 0.000 0.511 160 E N 1.402 121.569 120.200 -0.055 0.000 2.404 160 E HA 0.330 4.670 4.350 -0.017 0.000 0.261 160 E C -0.585 175.975 176.600 -0.067 0.000 1.074 160 E CA 0.141 56.521 56.400 -0.034 0.000 0.917 160 E CB 0.521 30.202 29.700 -0.032 0.000 0.965 160 E HN 0.314 8.674 8.360 0.000 0.000 0.433 161 K N 0.788 121.190 120.400 0.003 0.000 2.259 161 K HA 0.515 4.825 4.320 -0.017 0.000 0.249 161 K C -1.303 175.340 176.600 0.073 0.000 0.942 161 K CA -0.766 55.513 56.287 -0.013 0.000 0.816 161 K CB 2.126 34.626 32.500 0.001 0.000 1.155 161 K HN 0.147 8.397 8.250 0.000 0.000 0.428 162 V N 3.641 123.556 119.914 0.003 0.000 2.487 162 V HA 0.459 4.569 4.120 -0.017 0.000 0.298 162 V C -0.659 175.483 176.094 0.079 0.000 1.028 162 V CA -0.659 61.667 62.300 0.044 0.000 0.860 162 V CB 1.460 33.264 31.823 -0.032 0.000 0.991 162 V HN 0.721 8.911 8.190 0.000 0.000 0.427 163 M N 4.728 124.428 119.600 0.166 0.000 2.259 163 M HA 0.555 5.025 4.480 -0.017 0.000 0.304 163 M C -1.121 175.246 176.300 0.112 0.000 1.019 163 M CA -0.722 54.663 55.300 0.143 0.000 0.922 163 M CB 2.410 35.118 32.600 0.180 0.000 1.600 163 M HN 0.328 8.618 8.290 0.000 0.000 0.433 164 V N 3.353 123.310 119.914 0.071 0.000 2.439 164 V HA 0.316 4.425 4.120 -0.017 0.000 0.282 164 V C -0.244 175.881 176.094 0.052 0.000 1.039 164 V CA -0.452 61.882 62.300 0.055 0.000 0.913 164 V CB 1.542 33.394 31.823 0.049 0.000 0.983 164 V HN 0.805 8.995 8.190 0.000 0.000 0.460 165 Q N 4.608 124.433 119.800 0.042 0.000 2.316 165 Q HA 0.714 5.044 4.340 -0.017 0.000 0.264 165 Q C -1.285 174.720 176.000 0.009 0.000 0.987 165 Q CA -0.496 55.323 55.803 0.027 0.000 0.852 165 Q CB 2.593 31.348 28.738 0.028 0.000 1.287 165 Q HN 0.589 8.859 8.270 0.000 0.000 0.448 166 L N 1.506 122.722 121.223 -0.012 0.000 2.370 166 L HA 0.321 4.651 4.340 -0.017 0.000 0.266 166 L C 0.441 177.261 176.870 -0.084 0.000 1.002 166 L CA -0.803 54.013 54.840 -0.039 0.000 0.818 166 L CB 1.834 43.871 42.059 -0.036 0.000 1.325 166 L HN 0.651 8.881 8.230 0.000 0.000 0.418 167 D N 0.920 121.267 120.400 -0.089 0.000 2.158 167 D HA -0.189 4.441 4.640 -0.017 0.000 0.197 167 D C 1.482 177.680 176.300 -0.170 0.000 0.995 167 D CA 1.665 55.604 54.000 -0.102 0.000 0.846 167 D CB 0.273 41.024 40.800 -0.083 0.000 0.941 167 D HN 0.567 8.937 8.370 0.000 0.000 0.456 168 E N -0.272 119.750 120.200 -0.297 0.000 2.204 168 E HA -0.095 4.244 4.350 -0.017 0.000 0.195 168 E C 1.995 178.327 176.600 -0.446 0.000 0.990 168 E CA 0.547 56.638 56.400 -0.516 0.000 0.821 168 E CB 0.199 29.196 29.700 -1.172 0.000 0.750 168 E HN 0.196 8.556 8.360 0.000 0.000 0.477 169 V N -0.119 119.617 119.914 -0.297 0.000 3.219 169 V HA 0.036 4.146 4.120 -0.017 0.000 0.240 169 V C 0.701 176.755 176.094 -0.067 0.000 1.222 169 V CA 0.732 62.951 62.300 -0.135 0.000 1.181 169 V CB 0.325 32.122 31.823 -0.043 0.000 0.941 169 V HN 0.118 8.308 8.190 0.000 0.000 0.471 170 D N -0.402 119.960 120.400 -0.064 0.000 2.469 170 D HA 0.171 4.800 4.640 -0.017 0.000 0.213 170 D C 0.423 176.702 176.300 -0.034 0.000 1.135 170 D CA 0.071 54.051 54.000 -0.033 0.000 0.834 170 D CB 1.013 41.805 40.800 -0.014 0.000 1.009 170 D HN 0.236 8.606 8.370 0.000 0.000 0.507 171 Q N 0.364 120.132 119.800 -0.052 0.000 2.452 171 Q HA -0.190 4.139 4.340 -0.017 0.000 0.248 171 Q C -0.419 175.562 176.000 -0.032 0.000 0.874 171 Q CA 0.952 56.729 55.803 -0.044 0.000 1.208 171 Q CB -2.110 26.609 28.738 -0.032 0.000 1.569 171 Q HN 0.460 8.730 8.270 0.000 0.000 0.579 172 N N -0.863 117.819 118.700 -0.030 0.000 2.745 172 N HA 0.248 4.977 4.740 -0.017 0.000 0.256 172 N C -1.945 173.555 175.510 -0.018 0.000 1.268 172 N CA -0.620 52.418 53.050 -0.020 0.000 0.887 172 N CB 1.310 39.792 38.487 -0.009 0.000 1.575 172 N HN -0.117 8.263 8.380 0.000 0.000 0.496 173 D N 2.169 122.561 120.400 -0.013 0.000 2.392 173 D HA 0.576 5.206 4.640 -0.017 0.000 0.228 173 D C -0.927 175.372 176.300 -0.002 0.000 1.074 173 D CA 0.073 54.068 54.000 -0.008 0.000 0.838 173 D CB 1.307 42.101 40.800 -0.009 0.000 1.067 173 D HN 0.381 8.751 8.370 0.000 0.000 0.511 174 L N 1.991 123.216 121.223 0.005 0.000 2.724 174 L HA 0.438 4.768 4.340 -0.017 0.000 0.258 174 L C -1.882 174.994 176.870 0.011 0.000 0.967 174 L CA -0.626 54.216 54.840 0.003 0.000 0.891 174 L CB 2.204 44.264 42.059 0.002 0.000 1.456 174 L HN 0.100 8.330 8.230 0.000 0.000 0.416 175 V N 2.787 122.701 119.914 0.000 0.000 2.487 175 V HA 0.977 5.087 4.120 -0.017 0.000 0.298 175 V C -0.241 175.835 176.094 -0.029 0.000 1.028 175 V CA 0.017 62.319 62.300 0.004 0.000 0.860 175 V CB 1.313 33.139 31.823 0.005 0.000 0.991 175 V HN 0.968 9.158 8.190 0.000 0.000 0.427 176 A N 5.060 127.857 122.820 -0.038 0.000 2.454 176 A HA 0.916 5.226 4.320 -0.017 0.000 0.302 176 A C -1.129 176.321 177.584 -0.222 0.000 1.079 176 A CA -0.611 51.317 52.037 -0.181 0.000 0.731 176 A CB 1.664 20.477 19.000 -0.312 0.000 1.299 176 A HN 0.865 9.015 8.150 0.000 0.000 0.413 177 I N 0.614 120.999 120.570 -0.307 0.000 2.460 177 I HA 0.718 4.878 4.170 -0.017 0.000 0.298 177 I C -1.647 174.244 176.117 -0.376 0.000 0.989 177 I CA -0.773 60.408 61.300 -0.198 0.000 1.173 177 I CB 1.192 39.132 38.000 -0.101 0.000 1.338 177 I HN 0.667 8.877 8.210 0.000 0.000 0.456 178 Y N 4.818 125.096 120.300 -0.037 0.000 2.499 178 Y HA 0.485 5.023 4.550 -0.021 0.000 0.347 178 Y C -0.140 175.740 175.900 -0.033 0.000 0.987 178 Y CA -0.908 57.174 58.100 -0.030 0.000 1.044 178 Y CB 1.321 39.764 38.460 -0.029 0.000 1.245 178 Y HN 0.410 8.690 8.280 0.000 0.000 0.461 179 E N 0.977 121.254 120.200 0.129 0.000 2.283 179 E HA 0.268 4.608 4.350 -0.017 0.000 0.271 179 E C 0.324 176.961 176.600 0.062 0.000 1.031 179 E CA -0.182 56.257 56.400 0.065 0.000 0.868 179 E CB 0.579 30.301 29.700 0.036 0.000 1.094 179 E HN 0.913 9.273 8.360 0.000 0.000 0.401 180 N N 0.000 118.719 118.700 0.031 0.000 1.763 180 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 180 N CA 0.000 53.061 53.050 0.018 0.000 0.885 180 N CB 0.000 38.492 38.487 0.008 0.000 1.341 180 N HN 0.000 8.380 8.380 0.000 0.000 0.667