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 1xdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFTFEDEST STIAPARLYK ALVKDADAII PKAVEAIQSI ETVEGNGGPG DATA SEQUENCE TIKKLTLIEG GETKYVLHKI EAVDEANLRY NYSIVGGVGL PDTIEKISFE DATA SEQUENCE TKLVEGANGG SIGKVTIKIE TKGDAQPNEE EGKAAKARGD AFFKAIENYL DATA SEQUENCE SAHPEYN 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 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.981 3.960 0.036 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 V N 0.451 120.396 119.914 0.051 0.000 2.567 2 V HA 0.513 4.654 4.120 0.036 0.000 0.298 2 V C -1.352 174.817 176.094 0.125 0.000 1.047 2 V CA -0.467 61.865 62.300 0.052 0.000 0.880 2 V CB 1.609 33.430 31.823 -0.003 0.000 1.009 2 V HN 0.760 8.950 8.190 0.000 0.000 0.429 3 F N 3.627 123.572 119.950 -0.007 0.000 2.385 3 F HA 0.651 5.201 4.527 0.038 0.000 0.360 3 F C 0.370 176.207 175.800 0.063 0.000 1.122 3 F CA 0.135 58.157 58.000 0.037 0.000 1.090 3 F CB 1.215 40.251 39.000 0.059 0.000 1.150 3 F HN 0.475 8.775 8.300 0.000 0.000 0.472 4 T N 7.594 121.870 114.554 -0.463 0.000 2.807 4 T HA 0.574 4.945 4.350 0.036 0.000 0.279 4 T C -0.972 173.457 174.700 -0.451 0.000 0.993 4 T CA -0.270 61.591 62.100 -0.398 0.000 0.970 4 T CB 0.944 69.656 68.868 -0.259 0.000 0.950 4 T HN 0.497 8.737 8.240 0.000 0.000 0.441 5 F N -0.040 119.614 119.950 -0.494 0.000 2.715 5 F HA 0.823 5.370 4.527 0.033 0.000 0.318 5 F C -0.834 174.841 175.800 -0.209 0.000 1.141 5 F CA -1.392 56.390 58.000 -0.364 0.000 0.950 5 F CB 1.304 40.085 39.000 -0.365 0.000 1.374 5 F HN 0.328 8.628 8.300 0.000 0.000 0.477 6 E N 0.375 120.591 120.200 0.026 0.000 2.212 6 E HA 0.429 4.800 4.350 0.036 0.000 0.268 6 E C -1.906 174.727 176.600 0.054 0.000 0.902 6 E CA -0.885 55.477 56.400 -0.063 0.000 0.779 6 E CB 2.265 31.945 29.700 -0.033 0.000 1.172 6 E HN 0.616 8.976 8.360 0.000 0.000 0.409 7 D N 1.272 121.664 120.400 -0.013 0.000 2.671 7 D HA 0.258 4.920 4.640 0.036 0.000 0.232 7 D C -1.547 174.777 176.300 0.041 0.000 1.114 7 D CA -0.446 53.593 54.000 0.066 0.000 0.858 7 D CB 1.550 42.402 40.800 0.086 0.000 1.544 7 D HN 0.332 8.702 8.370 0.000 0.000 0.471 8 E N 1.264 121.510 120.200 0.076 0.000 2.292 8 E HA 0.622 4.994 4.350 0.036 0.000 0.272 8 E C -1.422 175.247 176.600 0.114 0.000 0.881 8 E CA -0.652 55.797 56.400 0.082 0.000 0.754 8 E CB 1.211 30.949 29.700 0.063 0.000 1.201 8 E HN 0.440 8.800 8.360 0.000 0.000 0.425 9 S N 1.609 117.401 115.700 0.153 0.000 2.704 9 S HA 0.769 5.260 4.470 0.036 0.000 0.296 9 S C -0.433 174.249 174.600 0.137 0.000 1.138 9 S CA -0.654 57.640 58.200 0.157 0.000 0.875 9 S CB 1.621 64.953 63.200 0.219 0.000 1.151 9 S HN 0.571 8.881 8.310 0.000 0.000 0.500 10 T N -2.041 112.575 114.554 0.104 0.000 2.916 10 T HA 0.821 5.192 4.350 0.036 0.000 0.292 10 T C -0.539 174.196 174.700 0.058 0.000 1.055 10 T CA -0.698 61.450 62.100 0.080 0.000 1.009 10 T CB 1.589 70.494 68.868 0.061 0.000 1.118 10 T HN 0.846 9.086 8.240 0.000 0.000 0.497 11 S N -0.537 115.189 115.700 0.044 0.000 2.564 11 S HA 0.527 5.019 4.470 0.036 0.000 0.274 11 S C 1.157 175.773 174.600 0.027 0.000 1.124 11 S CA -0.095 58.118 58.200 0.021 0.000 0.869 11 S CB 1.544 64.739 63.200 -0.007 0.000 1.105 11 S HN 1.074 9.384 8.310 0.000 0.000 0.472 12 T N 1.266 115.834 114.554 0.023 0.000 3.072 12 T HA 0.215 4.586 4.350 0.036 0.000 0.266 12 T C 0.847 175.572 174.700 0.041 0.000 1.127 12 T CA 0.599 62.718 62.100 0.031 0.000 1.107 12 T CB -0.600 68.285 68.868 0.029 0.000 0.910 12 T HN 0.515 8.755 8.240 0.000 0.000 0.513 13 I N 2.059 122.654 120.570 0.040 0.000 2.474 13 I HA 0.431 4.622 4.170 0.036 0.000 0.287 13 I C 0.938 177.093 176.117 0.063 0.000 1.048 13 I CA -1.012 60.328 61.300 0.067 0.000 1.383 13 I CB 0.756 38.783 38.000 0.046 0.000 1.412 13 I HN 0.176 8.386 8.210 0.000 0.000 0.531 14 A N 8.833 131.700 122.820 0.078 0.000 2.498 14 A HA 0.213 4.554 4.320 0.036 0.000 0.239 14 A C -1.418 176.211 177.584 0.075 0.000 1.068 14 A CA -0.932 51.145 52.037 0.066 0.000 0.766 14 A CB -0.289 18.748 19.000 0.062 0.000 1.003 14 A HN 0.597 8.747 8.150 0.000 0.000 0.497 15 P HA -0.189 4.231 4.420 0.000 0.000 0.216 15 P C 1.474 178.838 177.300 0.107 0.000 1.150 15 P CA 2.196 65.345 63.100 0.082 0.000 0.837 15 P CB 0.033 31.769 31.700 0.061 0.000 0.786 16 A N -0.023 122.847 122.820 0.085 0.000 1.969 16 A HA -0.154 4.187 4.320 0.036 0.000 0.218 16 A C 2.400 180.075 177.584 0.153 0.000 1.169 16 A CA 1.217 53.317 52.037 0.105 0.000 0.635 16 A CB -0.962 18.076 19.000 0.063 0.000 0.810 16 A HN 0.059 8.209 8.150 0.000 0.000 0.445 17 R N -1.341 119.241 120.500 0.137 0.000 2.062 17 R HA -0.028 4.333 4.340 0.036 0.000 0.229 17 R C 2.112 178.508 176.300 0.161 0.000 1.128 17 R CA 1.242 57.448 56.100 0.178 0.000 0.960 17 R CB -0.505 29.929 30.300 0.224 0.000 0.855 17 R HN 0.468 8.738 8.270 0.000 0.000 0.432 18 L N 0.211 121.494 121.223 0.099 0.000 2.012 18 L HA -0.216 4.145 4.340 0.036 0.000 0.210 18 L C 2.049 178.926 176.870 0.011 0.000 1.073 18 L CA 1.749 56.580 54.840 -0.016 0.000 0.748 18 L CB -0.837 41.198 42.059 -0.039 0.000 0.891 18 L HN 0.125 8.355 8.230 0.000 0.000 0.431 19 Y N 0.590 120.881 120.300 -0.015 0.000 2.165 19 Y HA -0.315 4.256 4.550 0.034 0.000 0.286 19 Y C 2.734 178.610 175.900 -0.039 0.000 1.155 19 Y CA 2.487 60.587 58.100 0.001 0.000 1.164 19 Y CB -0.240 38.246 38.460 0.042 0.000 0.978 19 Y HN 0.314 8.594 8.280 0.000 0.000 0.513 20 K N -0.016 120.421 120.400 0.063 0.000 2.032 20 K HA -0.199 4.143 4.320 0.036 0.000 0.209 20 K C 2.248 178.768 176.600 -0.133 0.000 1.048 20 K CA 1.427 57.700 56.287 -0.023 0.000 0.927 20 K CB -0.472 32.071 32.500 0.072 0.000 0.712 20 K HN 0.348 8.598 8.250 0.000 0.000 0.441 21 A N 1.352 124.110 122.820 -0.104 0.000 1.933 21 A HA -0.119 4.223 4.320 0.036 0.000 0.218 21 A C 2.140 179.586 177.584 -0.229 0.000 1.175 21 A CA 1.349 53.298 52.037 -0.146 0.000 0.628 21 A CB -0.619 18.270 19.000 -0.184 0.000 0.814 21 A HN 0.351 8.501 8.150 0.000 0.000 0.444 22 L N -0.267 120.781 121.223 -0.293 0.000 2.046 22 L HA -0.172 4.189 4.340 0.036 0.000 0.208 22 L C 2.550 179.105 176.870 -0.525 0.000 1.077 22 L CA 1.754 56.385 54.840 -0.348 0.000 0.747 22 L CB -0.472 41.409 42.059 -0.297 0.000 0.896 22 L HN 0.496 8.726 8.230 0.000 0.000 0.432 23 V N -5.049 114.493 119.914 -0.621 0.000 3.125 23 V HA 0.093 4.234 4.120 0.036 0.000 0.249 23 V C 2.075 177.978 176.094 -0.319 0.000 1.113 23 V CA 0.467 62.389 62.300 -0.630 0.000 1.106 23 V CB -0.071 31.313 31.823 -0.732 0.000 0.768 23 V HN 0.212 8.402 8.190 0.000 0.000 0.468 24 K N 0.208 120.467 120.400 -0.235 0.000 2.308 24 K HA 0.208 4.550 4.320 0.036 0.000 0.197 24 K C 0.536 177.069 176.600 -0.112 0.000 1.049 24 K CA 0.828 57.035 56.287 -0.134 0.000 0.991 24 K CB 0.218 32.665 32.500 -0.089 0.000 0.836 24 K HN 0.471 8.721 8.250 0.000 0.000 0.500 25 D N 0.043 120.364 120.400 -0.133 0.000 2.535 25 D HA 0.195 4.856 4.640 0.036 0.000 0.229 25 D C 1.144 177.361 176.300 -0.139 0.000 1.238 25 D CA 0.020 53.953 54.000 -0.112 0.000 0.824 25 D CB 0.787 41.532 40.800 -0.092 0.000 1.045 25 D HN -0.048 8.322 8.370 0.000 0.000 0.500 26 A N 0.961 123.690 122.820 -0.152 0.000 1.908 26 A HA -0.207 4.135 4.320 0.036 0.000 0.218 26 A C 1.750 179.229 177.584 -0.176 0.000 1.181 26 A CA 1.456 53.389 52.037 -0.172 0.000 0.627 26 A CB -0.127 18.800 19.000 -0.121 0.000 0.818 26 A HN 0.005 8.155 8.150 0.000 0.000 0.445 27 D N 0.173 120.500 120.400 -0.122 0.000 2.104 27 D HA -0.088 4.574 4.640 0.036 0.000 0.194 27 D C 2.168 178.392 176.300 -0.126 0.000 0.994 27 D CA 1.712 55.648 54.000 -0.106 0.000 0.830 27 D CB -0.500 40.263 40.800 -0.062 0.000 0.959 27 D HN 0.449 8.819 8.370 0.000 0.000 0.452 28 A N 0.097 122.845 122.820 -0.120 0.000 1.968 28 A HA -0.033 4.308 4.320 0.036 0.000 0.217 28 A C 2.316 179.790 177.584 -0.183 0.000 1.169 28 A CA 0.669 52.633 52.037 -0.121 0.000 0.638 28 A CB -0.394 18.554 19.000 -0.087 0.000 0.812 28 A HN 0.183 8.333 8.150 0.000 0.000 0.446 29 I N -0.848 119.583 120.570 -0.232 0.000 2.494 29 I HA -0.078 4.113 4.170 0.036 0.000 0.250 29 I C 2.159 178.014 176.117 -0.438 0.000 1.112 29 I CA 0.563 61.648 61.300 -0.358 0.000 1.438 29 I CB -0.180 37.645 38.000 -0.291 0.000 1.111 29 I HN 0.233 8.443 8.210 0.000 0.000 0.431 30 I N 1.514 121.870 120.570 -0.356 0.000 2.163 30 I HA -0.218 3.974 4.170 0.036 0.000 0.243 30 I C -0.508 175.420 176.117 -0.315 0.000 1.085 30 I CA 1.816 62.891 61.300 -0.376 0.000 1.347 30 I CB -1.541 36.184 38.000 -0.457 0.000 1.044 30 I HN 0.185 8.395 8.210 0.000 0.000 0.408 31 P HA -0.122 4.298 4.420 0.000 0.000 0.223 31 P C 1.162 178.343 177.300 -0.198 0.000 1.151 31 P CA 1.327 64.314 63.100 -0.189 0.000 0.787 31 P CB -0.049 31.567 31.700 -0.139 0.000 0.788 32 K N -0.478 119.747 120.400 -0.292 0.000 2.243 32 K HA 0.131 4.472 4.320 0.036 0.000 0.201 32 K C 2.023 178.387 176.600 -0.393 0.000 1.051 32 K CA 1.064 57.154 56.287 -0.327 0.000 0.970 32 K CB -0.321 31.911 32.500 -0.446 0.000 0.755 32 K HN 0.035 8.285 8.250 0.000 0.000 0.465 33 A N 1.095 123.618 122.820 -0.495 0.000 2.072 33 A HA 0.052 4.394 4.320 0.036 0.000 0.216 33 A C 0.717 178.228 177.584 -0.122 0.000 1.156 33 A CA 0.482 52.337 52.037 -0.303 0.000 0.701 33 A CB 0.402 19.212 19.000 -0.316 0.000 0.816 33 A HN 0.026 8.176 8.150 0.000 0.000 0.458 34 V N 0.065 119.894 119.914 -0.142 0.000 2.447 34 V HA 0.184 4.326 4.120 0.036 0.000 0.292 34 V C 0.793 176.845 176.094 -0.070 0.000 1.021 34 V CA -0.574 61.671 62.300 -0.092 0.000 0.850 34 V CB 1.306 33.059 31.823 -0.115 0.000 1.005 34 V HN 0.583 8.773 8.190 0.000 0.000 0.426 35 E N 3.548 123.726 120.200 -0.038 0.000 2.085 35 E HA -0.238 4.133 4.350 0.036 0.000 0.194 35 E C 2.110 178.694 176.600 -0.027 0.000 0.994 35 E CA 1.777 58.161 56.400 -0.026 0.000 0.801 35 E CB 0.203 29.898 29.700 -0.009 0.000 0.743 35 E HN 0.887 9.247 8.360 0.000 0.000 0.453 36 A N 0.874 123.680 122.820 -0.024 0.000 1.972 36 A HA -0.079 4.262 4.320 0.036 0.000 0.219 36 A C 1.326 178.895 177.584 -0.025 0.000 1.169 36 A CA 0.550 52.576 52.037 -0.017 0.000 0.635 36 A CB -0.327 18.667 19.000 -0.010 0.000 0.810 36 A HN 0.190 8.340 8.150 0.000 0.000 0.446 37 I N 0.960 121.502 120.570 -0.046 0.000 2.436 37 I HA 0.009 4.200 4.170 0.036 0.000 0.289 37 I C 0.969 177.053 176.117 -0.055 0.000 1.083 37 I CA -0.486 60.780 61.300 -0.056 0.000 1.372 37 I CB 1.122 39.060 38.000 -0.102 0.000 1.408 37 I HN 0.312 8.522 8.210 0.000 0.000 0.516 38 Q N 4.052 123.833 119.800 -0.033 0.000 2.123 38 Q HA 0.042 4.403 4.340 0.036 0.000 0.196 38 Q C 0.538 176.516 176.000 -0.038 0.000 0.958 38 Q CA 0.669 56.455 55.803 -0.028 0.000 0.841 38 Q CB 0.167 28.899 28.738 -0.009 0.000 0.915 38 Q HN 0.825 9.095 8.270 0.000 0.000 0.455 39 S N -1.110 114.570 115.700 -0.035 0.000 2.567 39 S HA 0.650 5.141 4.470 0.036 0.000 0.270 39 S C -0.971 173.609 174.600 -0.032 0.000 1.152 39 S CA -0.983 57.194 58.200 -0.038 0.000 0.835 39 S CB 1.167 64.353 63.200 -0.022 0.000 1.115 39 S HN 0.090 8.400 8.310 0.000 0.000 0.459 40 I N 1.071 121.617 120.570 -0.040 0.000 2.545 40 I HA 0.561 4.752 4.170 0.036 0.000 0.292 40 I C -0.723 175.389 176.117 -0.008 0.000 1.040 40 I CA -0.580 60.709 61.300 -0.019 0.000 1.068 40 I CB 2.199 40.167 38.000 -0.053 0.000 1.251 40 I HN 0.759 8.969 8.210 0.000 0.000 0.424 41 E N 3.222 123.430 120.200 0.013 0.000 2.272 41 E HA 0.360 4.732 4.350 0.036 0.000 0.269 41 E C -1.164 175.450 176.600 0.024 0.000 0.877 41 E CA -0.738 55.667 56.400 0.008 0.000 0.755 41 E CB 2.522 32.222 29.700 -0.000 0.000 1.192 41 E HN 0.405 8.765 8.360 0.000 0.000 0.422 42 T N 2.146 116.712 114.554 0.020 0.000 2.761 42 T HA 0.071 4.443 4.350 0.036 0.000 0.296 42 T C 1.150 175.863 174.700 0.023 0.000 0.934 42 T CA -0.263 61.856 62.100 0.032 0.000 1.091 42 T CB 0.895 69.779 68.868 0.026 0.000 0.896 42 T HN 0.218 8.458 8.240 0.000 0.000 0.515 43 V N 2.571 122.503 119.914 0.029 0.000 2.273 43 V HA 0.079 4.220 4.120 0.036 0.000 0.242 43 V C 1.059 177.162 176.094 0.015 0.000 1.035 43 V CA 1.274 63.583 62.300 0.015 0.000 1.013 43 V CB -0.060 31.772 31.823 0.016 0.000 0.652 43 V HN 0.706 8.896 8.190 0.000 0.000 0.452 44 E N -1.320 118.894 120.200 0.024 0.000 2.367 44 E HA 0.556 4.928 4.350 0.036 0.000 0.273 44 E C 0.039 176.654 176.600 0.026 0.000 0.903 44 E CA 0.518 56.929 56.400 0.020 0.000 0.764 44 E CB 1.993 31.703 29.700 0.017 0.000 1.252 44 E HN 0.412 8.772 8.360 0.000 0.000 0.446 45 G N 2.105 110.918 108.800 0.021 0.000 2.698 45 G HA2 -0.228 3.753 3.960 0.036 0.000 0.225 45 G HA3 -0.228 3.753 3.960 0.036 0.000 0.225 45 G C -0.105 174.809 174.900 0.023 0.000 1.345 45 G CA -0.069 45.045 45.100 0.023 0.000 0.871 45 G HN 0.615 8.905 8.290 0.000 0.000 0.540 46 N N 0.660 119.375 118.700 0.024 0.000 2.194 46 N HA 0.366 5.127 4.740 0.036 0.000 0.231 46 N C 1.322 176.844 175.510 0.020 0.000 1.247 46 N CA 0.756 53.817 53.050 0.019 0.000 0.884 46 N CB 2.016 40.511 38.487 0.014 0.000 1.146 46 N HN 2.174 10.554 8.380 0.000 0.000 0.516 47 G N 0.391 109.210 108.800 0.031 0.000 2.211 47 G HA2 -0.173 3.808 3.960 0.036 0.000 0.201 47 G HA3 -0.173 3.808 3.960 0.036 0.000 0.201 47 G C 0.305 175.229 174.900 0.040 0.000 0.997 47 G CA -0.272 44.847 45.100 0.031 0.000 0.652 47 G HN 0.557 8.847 8.290 0.000 0.000 0.500 48 G N -0.093 108.733 108.800 0.043 0.000 2.557 48 G HA2 0.681 4.663 3.960 0.036 0.000 0.302 48 G HA3 0.681 4.663 3.960 0.036 0.000 0.302 48 G C -2.543 172.394 174.900 0.062 0.000 1.311 48 G CA -1.308 43.824 45.100 0.053 0.000 1.030 48 G HN 0.100 8.390 8.290 0.000 0.000 0.509 49 P HA 0.166 4.586 4.420 0.000 0.000 0.261 49 P C 0.907 178.227 177.300 0.034 0.000 1.173 49 P CA 1.875 65.007 63.100 0.054 0.000 0.760 49 P CB 0.889 32.618 31.700 0.049 0.000 0.783 50 G N 1.540 110.354 108.800 0.022 0.000 2.232 50 G HA2 -0.214 3.767 3.960 0.036 0.000 0.226 50 G HA3 -0.214 3.767 3.960 0.036 0.000 0.226 50 G C 0.361 175.272 174.900 0.018 0.000 0.996 50 G CA -0.060 45.048 45.100 0.014 0.000 0.626 50 G HN 0.591 8.881 8.290 0.000 0.000 0.509 51 T N 2.814 117.388 114.554 0.033 0.000 2.902 51 T HA 0.471 4.842 4.350 0.036 0.000 0.301 51 T C 0.450 175.179 174.700 0.049 0.000 1.012 51 T CA 0.480 62.608 62.100 0.046 0.000 1.151 51 T CB 0.868 69.776 68.868 0.067 0.000 0.946 51 T HN 0.271 8.511 8.240 0.000 0.000 0.542 52 I N 3.829 124.432 120.570 0.055 0.000 2.433 52 I HA 0.461 4.652 4.170 0.036 0.000 0.292 52 I C 0.264 176.438 176.117 0.095 0.000 1.001 52 I CA -0.694 60.646 61.300 0.067 0.000 1.119 52 I CB 1.791 39.819 38.000 0.046 0.000 1.289 52 I HN 0.531 8.741 8.210 0.000 0.000 0.438 53 K N 4.481 124.968 120.400 0.144 0.000 2.385 53 K HA 0.517 4.859 4.320 0.036 0.000 0.248 53 K C -0.740 175.952 176.600 0.152 0.000 0.955 53 K CA -0.994 55.377 56.287 0.141 0.000 0.816 53 K CB 3.234 35.836 32.500 0.171 0.000 1.250 53 K HN 0.386 8.636 8.250 0.000 0.000 0.434 54 K N 3.045 123.515 120.400 0.117 0.000 2.358 54 K HA 0.354 4.695 4.320 0.036 0.000 0.260 54 K C -1.123 175.553 176.600 0.127 0.000 0.956 54 K CA -0.490 55.874 56.287 0.129 0.000 0.834 54 K CB 0.853 33.382 32.500 0.048 0.000 1.102 54 K HN 0.513 8.763 8.250 0.000 0.000 0.431 55 L N 3.477 124.805 121.223 0.176 0.000 2.275 55 L HA 0.314 4.676 4.340 0.036 0.000 0.288 55 L C -0.154 176.797 176.870 0.135 0.000 1.046 55 L CA -0.500 54.416 54.840 0.126 0.000 0.805 55 L CB 1.870 44.015 42.059 0.143 0.000 1.193 55 L HN 0.660 8.890 8.230 0.000 0.000 0.426 56 T N 5.219 119.823 114.554 0.082 0.000 2.758 56 T HA 0.633 5.005 4.350 0.036 0.000 0.285 56 T C -0.423 174.307 174.700 0.050 0.000 0.981 56 T CA -0.379 61.774 62.100 0.088 0.000 0.965 56 T CB 1.060 69.962 68.868 0.057 0.000 0.927 56 T HN 0.386 8.626 8.240 0.000 0.000 0.448 57 L N 1.497 122.755 121.223 0.057 0.000 2.415 57 L HA 0.814 5.175 4.340 0.036 0.000 0.256 57 L C -1.441 175.446 176.870 0.028 0.000 1.010 57 L CA -1.138 53.719 54.840 0.029 0.000 0.826 57 L CB 1.254 43.327 42.059 0.023 0.000 1.405 57 L HN 0.260 8.490 8.230 0.000 0.000 0.410 58 I N 1.419 121.999 120.570 0.016 0.000 2.377 58 I HA 0.564 4.755 4.170 0.036 0.000 0.293 58 I C -0.378 175.745 176.117 0.011 0.000 0.987 58 I CA -0.136 61.173 61.300 0.015 0.000 1.185 58 I CB 1.206 39.212 38.000 0.010 0.000 1.341 58 I HN 0.893 9.103 8.210 0.000 0.000 0.455 59 E N 4.268 124.475 120.200 0.012 0.000 2.265 59 E HA 0.522 4.893 4.350 0.036 0.000 0.262 59 E C 0.399 177.005 176.600 0.009 0.000 0.889 59 E CA -0.259 56.147 56.400 0.010 0.000 0.789 59 E CB 1.450 31.156 29.700 0.010 0.000 1.221 59 E HN 0.855 9.215 8.360 0.000 0.000 0.414 60 G N 3.210 112.015 108.800 0.008 0.000 2.596 60 G HA2 -0.384 3.598 3.960 0.036 0.000 0.295 60 G HA3 -0.384 3.598 3.960 0.036 0.000 0.295 60 G C 0.749 175.654 174.900 0.008 0.000 1.240 60 G CA 0.018 45.123 45.100 0.008 0.000 0.985 60 G HN 0.888 9.178 8.290 0.000 0.000 0.555 61 G N 0.319 109.124 108.800 0.008 0.000 3.088 61 G HA2 0.419 4.400 3.960 0.036 0.000 0.212 61 G HA3 0.419 4.400 3.960 0.036 0.000 0.212 61 G C 0.491 175.398 174.900 0.012 0.000 1.173 61 G CA 1.148 46.254 45.100 0.009 0.000 0.779 61 G HN 0.798 9.088 8.290 0.000 0.000 0.540 62 E N 0.556 120.764 120.200 0.013 0.000 2.158 62 E HA 0.377 4.749 4.350 0.036 0.000 0.271 62 E C -0.741 175.873 176.600 0.023 0.000 0.911 62 E CA -0.490 55.921 56.400 0.017 0.000 0.767 62 E CB 1.109 30.817 29.700 0.013 0.000 1.120 62 E HN -0.026 8.334 8.360 0.000 0.000 0.405 63 T N 4.659 119.233 114.554 0.033 0.000 2.749 63 T HA 0.296 4.667 4.350 0.036 0.000 0.295 63 T C -0.425 174.317 174.700 0.070 0.000 0.936 63 T CA -0.200 61.929 62.100 0.048 0.000 1.060 63 T CB 0.632 69.530 68.868 0.049 0.000 0.904 63 T HN 0.342 8.582 8.240 0.000 0.000 0.500 64 K N 1.876 122.320 120.400 0.074 0.000 2.433 64 K HA 0.642 4.983 4.320 0.036 0.000 0.252 64 K C -1.316 175.375 176.600 0.152 0.000 1.015 64 K CA -1.098 55.227 56.287 0.062 0.000 0.860 64 K CB 2.133 34.621 32.500 -0.019 0.000 1.359 64 K HN 0.707 8.957 8.250 0.000 0.000 0.452 65 Y N -2.194 118.128 120.300 0.036 0.000 2.545 65 Y HA 0.687 5.259 4.550 0.035 0.000 0.348 65 Y C -0.821 175.117 175.900 0.064 0.000 1.002 65 Y CA -1.394 56.735 58.100 0.047 0.000 1.039 65 Y CB 1.119 39.605 38.460 0.043 0.000 1.271 65 Y HN 0.286 8.566 8.280 0.000 0.000 0.467 66 V N 1.003 121.026 119.914 0.181 0.000 2.864 66 V HA 0.685 4.826 4.120 0.036 0.000 0.314 66 V C -0.909 175.360 176.094 0.292 0.000 1.073 66 V CA -1.356 61.040 62.300 0.160 0.000 0.956 66 V CB 1.779 33.695 31.823 0.155 0.000 1.023 66 V HN 0.900 9.090 8.190 0.000 0.000 0.435 67 L N 3.974 125.349 121.223 0.254 0.000 2.295 67 L HA 0.565 4.926 4.340 0.036 0.000 0.285 67 L C -0.100 176.882 176.870 0.187 0.000 1.035 67 L CA -0.411 54.562 54.840 0.221 0.000 0.806 67 L CB 1.045 43.215 42.059 0.185 0.000 1.214 67 L HN 0.852 9.082 8.230 0.000 0.000 0.426 68 H N 4.633 123.726 119.070 0.038 0.000 2.469 68 H HA 0.412 4.989 4.556 0.034 0.000 0.342 68 H C -1.428 173.865 175.328 -0.059 0.000 1.115 68 H CA -0.740 55.250 56.048 -0.097 0.000 1.204 68 H CB 2.187 31.747 29.762 -0.336 0.000 1.492 68 H HN 0.576 8.856 8.280 0.000 0.000 0.499 69 K N 6.016 126.155 120.400 -0.436 0.000 2.324 69 K HA 0.362 4.703 4.320 0.036 0.000 0.253 69 K C -0.868 175.466 176.600 -0.445 0.000 0.932 69 K CA -0.764 55.347 56.287 -0.293 0.000 0.799 69 K CB 1.351 33.768 32.500 -0.139 0.000 1.154 69 K HN 0.531 8.781 8.250 0.000 0.000 0.425 70 I N 4.803 125.265 120.570 -0.181 0.000 2.352 70 I HA 0.040 4.231 4.170 0.036 0.000 0.290 70 I C 1.043 177.155 176.117 -0.008 0.000 1.036 70 I CA -0.312 60.973 61.300 -0.026 0.000 1.336 70 I CB 1.286 39.364 38.000 0.131 0.000 1.407 70 I HN 0.742 8.952 8.210 0.000 0.000 0.497 71 E N 5.086 125.280 120.200 -0.010 0.000 2.075 71 E HA 0.222 4.593 4.350 0.036 0.000 0.190 71 E C 0.322 176.939 176.600 0.028 0.000 0.969 71 E CA 0.462 56.851 56.400 -0.019 0.000 0.815 71 E CB 0.470 30.131 29.700 -0.065 0.000 0.776 71 E HN 0.707 9.067 8.360 0.000 0.000 0.457 72 A N 0.324 123.191 122.820 0.078 0.000 2.577 72 A HA 0.533 4.874 4.320 0.036 0.000 0.297 72 A C -1.353 176.352 177.584 0.202 0.000 1.060 72 A CA -0.535 51.565 52.037 0.105 0.000 0.697 72 A CB 1.769 20.808 19.000 0.066 0.000 1.281 72 A HN -0.061 8.089 8.150 0.000 0.000 0.402 73 V N 2.227 122.254 119.914 0.189 0.000 2.482 73 V HA 0.572 4.713 4.120 0.036 0.000 0.295 73 V C -1.407 174.807 176.094 0.199 0.000 1.026 73 V CA -0.270 62.178 62.300 0.247 0.000 0.856 73 V CB 1.866 33.807 31.823 0.196 0.000 1.001 73 V HN 0.931 9.121 8.190 0.000 0.000 0.424 74 D N 3.124 123.662 120.400 0.230 0.000 2.375 74 D HA 0.206 4.868 4.640 0.036 0.000 0.259 74 D C 0.759 177.119 176.300 0.099 0.000 1.235 74 D CA -0.294 53.786 54.000 0.134 0.000 0.924 74 D CB 1.464 42.315 40.800 0.084 0.000 1.143 74 D HN 0.611 8.981 8.370 0.000 0.000 0.529 75 E N 2.441 122.708 120.200 0.111 0.000 2.150 75 E HA -0.154 4.218 4.350 0.036 0.000 0.193 75 E C 1.552 178.090 176.600 -0.103 0.000 0.985 75 E CA 0.844 57.263 56.400 0.030 0.000 0.814 75 E CB 0.271 30.064 29.700 0.155 0.000 0.752 75 E HN 0.542 8.902 8.360 0.000 0.000 0.466 76 A N 1.185 123.982 122.820 -0.038 0.000 1.933 76 A HA -0.170 4.172 4.320 0.036 0.000 0.218 76 A C 1.555 179.094 177.584 -0.074 0.000 1.175 76 A CA 1.591 53.601 52.037 -0.044 0.000 0.628 76 A CB -0.457 18.535 19.000 -0.013 0.000 0.814 76 A HN 0.332 8.482 8.150 0.000 0.000 0.444 77 N N -0.582 118.069 118.700 -0.082 0.000 2.235 77 N HA 0.401 5.163 4.740 0.036 0.000 0.209 77 N C -0.594 174.825 175.510 -0.152 0.000 1.122 77 N CA -0.135 52.864 53.050 -0.084 0.000 0.845 77 N CB 0.264 38.730 38.487 -0.035 0.000 1.004 77 N HN 0.291 8.671 8.380 0.000 0.000 0.499 78 L N 0.871 121.879 121.223 -0.357 0.000 3.678 78 L HA -0.291 4.070 4.340 0.036 0.000 0.425 78 L C -0.427 176.311 176.870 -0.219 0.000 1.240 78 L CA 0.731 55.131 54.840 -0.732 0.000 0.876 78 L CB -1.520 40.260 42.059 -0.466 0.000 1.766 78 L HN 0.308 8.538 8.230 0.000 0.000 0.917 79 R N 0.556 121.066 120.500 0.016 0.000 2.346 79 R HA 0.578 4.939 4.340 0.036 0.000 0.311 79 R C -0.772 175.839 176.300 0.518 0.000 0.983 79 R CA -0.698 55.553 56.100 0.252 0.000 0.880 79 R CB 2.047 32.427 30.300 0.134 0.000 1.100 79 R HN 0.117 8.387 8.270 0.000 0.000 0.453 80 Y N 2.739 123.241 120.300 0.338 0.000 2.315 80 Y HA 0.317 4.886 4.550 0.032 0.000 0.324 80 Y C -1.560 174.484 175.900 0.241 0.000 1.062 80 Y CA -1.106 57.179 58.100 0.309 0.000 1.159 80 Y CB 1.173 39.832 38.460 0.332 0.000 1.145 80 Y HN 0.600 8.880 8.280 0.000 0.000 0.442 81 N N 5.946 124.674 118.700 0.046 0.000 2.362 81 N HA 0.594 5.356 4.740 0.036 0.000 0.298 81 N C -1.768 173.645 175.510 -0.162 0.000 1.048 81 N CA -0.703 52.254 53.050 -0.155 0.000 0.858 81 N CB 1.989 40.423 38.487 -0.090 0.000 1.218 81 N HN 0.567 8.947 8.380 0.000 0.000 0.488 82 Y N -1.054 119.042 120.300 -0.340 0.000 2.638 82 Y HA 0.719 5.289 4.550 0.033 0.000 0.335 82 Y C -0.997 174.773 175.900 -0.217 0.000 1.155 82 Y CA -1.199 56.680 58.100 -0.368 0.000 1.046 82 Y CB 0.997 39.141 38.460 -0.526 0.000 1.303 82 Y HN 0.456 8.736 8.280 0.000 0.000 0.460 83 S N 1.628 117.250 115.700 -0.130 0.000 2.588 83 S HA 0.787 5.279 4.470 0.036 0.000 0.275 83 S C -1.794 172.806 174.600 0.000 0.000 1.130 83 S CA -0.793 57.380 58.200 -0.045 0.000 0.855 83 S CB 1.939 65.078 63.200 -0.102 0.000 1.116 83 S HN 0.677 8.987 8.310 0.000 0.000 0.472 84 I N 2.886 123.528 120.570 0.121 0.000 2.354 84 I HA 0.465 4.656 4.170 0.036 0.000 0.292 84 I C 0.138 176.300 176.117 0.076 0.000 0.989 84 I CA -0.880 60.502 61.300 0.138 0.000 1.188 84 I CB 1.288 39.431 38.000 0.237 0.000 1.342 84 I HN 0.781 8.991 8.210 0.000 0.000 0.457 85 V N 2.463 122.416 119.914 0.064 0.000 2.612 85 V HA 0.841 4.982 4.120 0.036 0.000 0.301 85 V C 0.735 176.855 176.094 0.044 0.000 1.046 85 V CA -0.834 61.490 62.300 0.041 0.000 0.946 85 V CB 1.180 33.021 31.823 0.029 0.000 1.003 85 V HN 0.876 9.066 8.190 0.000 0.000 0.459 86 G N 1.618 110.435 108.800 0.027 0.000 2.150 86 G HA2 0.473 4.454 3.960 0.036 0.000 0.250 86 G HA3 0.473 4.454 3.960 0.036 0.000 0.250 86 G C 0.627 175.534 174.900 0.013 0.000 1.179 86 G CA 0.737 45.848 45.100 0.018 0.000 0.934 86 G HN 1.983 10.273 8.290 0.000 0.000 0.453 87 G N 0.939 109.734 108.800 -0.009 0.000 2.374 87 G HA2 -0.020 3.962 3.960 0.036 0.000 0.067 87 G HA3 -0.020 3.962 3.960 0.036 0.000 0.067 87 G C 0.961 175.800 174.900 -0.101 0.000 1.023 87 G CA 0.336 45.411 45.100 -0.041 0.000 1.131 87 G HN 0.913 9.203 8.290 0.000 0.000 0.436 88 V N 1.847 121.625 119.914 -0.227 0.000 2.392 88 V HA 0.080 4.222 4.120 0.036 0.000 0.249 88 V C 2.704 178.679 176.094 -0.199 0.000 1.059 88 V CA 3.319 65.443 62.300 -0.293 0.000 1.051 88 V CB -0.485 30.952 31.823 -0.643 0.000 0.658 88 V HN 1.197 9.387 8.190 0.000 0.000 0.455 89 G N -1.603 107.090 108.800 -0.178 0.000 3.126 89 G HA2 0.290 4.271 3.960 0.036 0.000 0.224 89 G HA3 0.290 4.271 3.960 0.036 0.000 0.224 89 G C 0.365 175.258 174.900 -0.012 0.000 1.142 89 G CA -0.243 44.811 45.100 -0.076 0.000 0.759 89 G HN 0.389 8.679 8.290 0.000 0.000 0.550 90 L N 0.751 121.966 121.223 -0.013 0.000 2.334 90 L HA 0.415 4.777 4.340 0.036 0.000 0.272 90 L C -2.163 174.709 176.870 0.004 0.000 1.020 90 L CA -2.214 52.636 54.840 0.017 0.000 0.812 90 L CB 1.909 43.984 42.059 0.026 0.000 1.264 90 L HN -0.158 8.072 8.230 0.000 0.000 0.439 91 P HA -0.015 4.405 4.420 0.000 0.000 0.269 91 P C -0.188 177.112 177.300 -0.001 0.000 1.217 91 P CA -0.124 62.979 63.100 0.004 0.000 0.783 91 P CB 0.622 32.327 31.700 0.008 0.000 0.898 92 D N -0.020 120.377 120.400 -0.006 0.000 2.178 92 D HA -0.104 4.558 4.640 0.036 0.000 0.202 92 D C 1.526 177.823 176.300 -0.006 0.000 0.974 92 D CA 1.567 55.562 54.000 -0.007 0.000 0.841 92 D CB -0.482 40.314 40.800 -0.008 0.000 0.953 92 D HN 0.462 8.832 8.370 0.000 0.000 0.478 93 T N -1.712 112.838 114.554 -0.007 0.000 3.160 93 T HA 0.099 4.470 4.350 0.036 0.000 0.257 93 T C 1.002 175.700 174.700 -0.004 0.000 1.147 93 T CA 0.075 62.170 62.100 -0.009 0.000 1.064 93 T CB -0.023 68.835 68.868 -0.016 0.000 0.949 93 T HN 0.012 8.252 8.240 0.000 0.000 0.526 94 I N 1.259 121.830 120.570 0.001 0.000 2.418 94 I HA 0.374 4.565 4.170 0.036 0.000 0.287 94 I C 1.049 177.170 176.117 0.006 0.000 1.008 94 I CA -0.767 60.536 61.300 0.006 0.000 1.104 94 I CB 2.248 40.258 38.000 0.016 0.000 1.264 94 I HN -0.064 8.146 8.210 0.000 0.000 0.438 95 E N 5.634 125.835 120.200 0.002 0.000 2.112 95 E HA 0.030 4.402 4.350 0.036 0.000 0.190 95 E C 0.160 176.760 176.600 -0.000 0.000 0.979 95 E CA 1.318 57.718 56.400 0.000 0.000 0.814 95 E CB 0.430 30.127 29.700 -0.004 0.000 0.762 95 E HN 0.528 8.888 8.360 0.000 0.000 0.460 96 K N -0.826 119.569 120.400 -0.008 0.000 2.598 96 K HA 0.337 4.678 4.320 0.036 0.000 0.271 96 K C -1.972 174.603 176.600 -0.043 0.000 0.947 96 K CA -0.599 55.678 56.287 -0.018 0.000 0.854 96 K CB 0.927 33.407 32.500 -0.034 0.000 1.401 96 K HN 0.063 8.313 8.250 0.000 0.000 0.415 97 I N 2.202 122.739 120.570 -0.055 0.000 2.466 97 I HA 0.416 4.607 4.170 0.036 0.000 0.289 97 I C -1.344 174.590 176.117 -0.304 0.000 1.026 97 I CA -0.281 60.905 61.300 -0.189 0.000 1.078 97 I CB 2.058 39.978 38.000 -0.134 0.000 1.249 97 I HN 0.599 8.809 8.210 0.000 0.000 0.429 98 S N 6.633 122.033 115.700 -0.499 0.000 2.509 98 S HA 0.638 5.129 4.470 0.036 0.000 0.297 98 S C -0.990 173.043 174.600 -0.944 0.000 1.118 98 S CA -0.349 57.541 58.200 -0.516 0.000 1.074 98 S CB 1.156 64.150 63.200 -0.344 0.000 1.038 98 S HN 0.397 8.707 8.310 0.000 0.000 0.498 99 F N 1.390 120.945 119.950 -0.659 0.000 2.427 99 F HA 0.371 4.917 4.527 0.032 0.000 0.348 99 F C 0.543 175.922 175.800 -0.703 0.000 1.125 99 F CA -0.701 56.836 58.000 -0.772 0.000 0.989 99 F CB 1.149 39.472 39.000 -1.129 0.000 1.165 99 F HN 0.467 8.767 8.300 0.000 0.000 0.442 100 E N 2.330 122.314 120.200 -0.360 0.000 2.073 100 E HA 0.323 4.694 4.350 0.036 0.000 0.269 100 E C -0.403 176.063 176.600 -0.223 0.000 0.917 100 E CA -0.583 55.662 56.400 -0.259 0.000 0.757 100 E CB 1.412 30.986 29.700 -0.210 0.000 1.111 100 E HN 0.611 8.971 8.360 0.000 0.000 0.410 101 T N 0.881 115.336 114.554 -0.166 0.000 2.855 101 T HA 0.542 4.913 4.350 0.036 0.000 0.281 101 T C -0.392 174.347 174.700 0.066 0.000 1.007 101 T CA -0.925 61.088 62.100 -0.145 0.000 1.009 101 T CB 1.956 70.674 68.868 -0.250 0.000 0.983 101 T HN 0.284 8.524 8.240 0.000 0.000 0.455 102 K N 2.770 123.218 120.400 0.080 0.000 2.468 102 K HA 0.607 4.949 4.320 0.036 0.000 0.252 102 K C -1.471 175.244 176.600 0.191 0.000 0.932 102 K CA -0.889 55.478 56.287 0.134 0.000 0.794 102 K CB 1.671 34.204 32.500 0.055 0.000 1.241 102 K HN 0.670 8.920 8.250 0.000 0.000 0.428 103 L N 3.682 125.030 121.223 0.208 0.000 2.309 103 L HA 0.603 4.964 4.340 0.036 0.000 0.282 103 L C -0.634 176.290 176.870 0.090 0.000 1.036 103 L CA -1.004 53.953 54.840 0.194 0.000 0.806 103 L CB 1.814 44.016 42.059 0.237 0.000 1.220 103 L HN 0.351 8.581 8.230 0.000 0.000 0.429 104 V N 2.293 122.258 119.914 0.085 0.000 2.962 104 V HA 0.261 4.403 4.120 0.036 0.000 0.313 104 V C -0.469 175.654 176.094 0.050 0.000 1.099 104 V CA -0.654 61.676 62.300 0.050 0.000 0.971 104 V CB 2.610 34.458 31.823 0.042 0.000 1.028 104 V HN 0.752 8.942 8.190 0.000 0.000 0.430 105 E N 2.178 122.399 120.200 0.034 0.000 2.290 105 E HA 0.406 4.777 4.350 0.036 0.000 0.277 105 E C 0.332 176.952 176.600 0.034 0.000 1.035 105 E CA -0.006 56.414 56.400 0.034 0.000 0.873 105 E CB 1.070 30.784 29.700 0.024 0.000 1.029 105 E HN 0.878 9.238 8.360 0.000 0.000 0.419 106 G N 2.634 111.456 108.800 0.037 0.000 2.544 106 G HA2 0.201 4.182 3.960 0.036 0.000 0.242 106 G HA3 0.201 4.182 3.960 0.036 0.000 0.242 106 G C 0.978 175.894 174.900 0.027 0.000 1.247 106 G CA 0.154 45.274 45.100 0.034 0.000 0.840 106 G HN 0.727 9.017 8.290 0.000 0.000 0.578 107 A N 1.862 124.696 122.820 0.023 0.000 1.971 107 A HA -0.234 4.108 4.320 0.036 0.000 0.222 107 A C 2.086 179.681 177.584 0.019 0.000 1.182 107 A CA 2.279 54.328 52.037 0.019 0.000 0.649 107 A CB -0.421 18.589 19.000 0.018 0.000 0.818 107 A HN 0.837 8.987 8.150 0.000 0.000 0.458 108 N N -1.756 116.956 118.700 0.021 0.000 2.322 108 N HA 0.314 5.075 4.740 0.036 0.000 0.194 108 N C 0.904 176.427 175.510 0.021 0.000 1.126 108 N CA 1.230 54.292 53.050 0.019 0.000 0.845 108 N CB 0.000 38.499 38.487 0.019 0.000 0.976 108 N HN 0.884 9.264 8.380 0.000 0.000 0.475 109 G N -1.986 106.829 108.800 0.024 0.000 2.213 109 G HA2 -0.182 3.800 3.960 0.036 0.000 0.226 109 G HA3 -0.182 3.800 3.960 0.036 0.000 0.226 109 G C 0.522 175.441 174.900 0.032 0.000 0.992 109 G CA -0.020 45.095 45.100 0.026 0.000 0.632 109 G HN 0.761 9.051 8.290 0.000 0.000 0.511 110 G N -0.061 108.759 108.800 0.033 0.000 2.468 110 G HA2 0.535 4.516 3.960 0.036 0.000 0.264 110 G HA3 0.535 4.516 3.960 0.036 0.000 0.264 110 G C 0.196 175.123 174.900 0.044 0.000 1.460 110 G CA 0.807 45.930 45.100 0.038 0.000 1.060 110 G HN 0.992 9.282 8.290 0.000 0.000 0.543 111 S N -1.266 114.464 115.700 0.050 0.000 2.566 111 S HA 0.606 5.098 4.470 0.036 0.000 0.298 111 S C -0.634 174.011 174.600 0.076 0.000 1.083 111 S CA -0.290 57.949 58.200 0.065 0.000 0.978 111 S CB 1.638 64.880 63.200 0.071 0.000 1.073 111 S HN 0.399 8.709 8.310 0.000 0.000 0.491 112 I N 1.631 122.255 120.570 0.090 0.000 2.406 112 I HA 0.475 4.666 4.170 0.036 0.000 0.290 112 I C 0.469 176.680 176.117 0.156 0.000 0.999 112 I CA -0.502 60.861 61.300 0.105 0.000 1.124 112 I CB 1.731 39.778 38.000 0.077 0.000 1.289 112 I HN 0.726 8.936 8.210 0.000 0.000 0.441 113 G N 5.979 114.912 108.800 0.220 0.000 2.347 113 G HA2 0.427 4.409 3.960 0.036 0.000 0.314 113 G HA3 0.427 4.409 3.960 0.036 0.000 0.314 113 G C -0.541 174.466 174.900 0.179 0.000 1.126 113 G CA -0.554 44.757 45.100 0.351 0.000 0.929 113 G HN 0.478 8.768 8.290 0.000 0.000 0.441 114 K N 2.063 122.518 120.400 0.092 0.000 2.240 114 K HA 0.477 4.818 4.320 0.036 0.000 0.271 114 K C -0.829 175.715 176.600 -0.093 0.000 1.018 114 K CA -0.519 55.773 56.287 0.007 0.000 0.874 114 K CB 2.361 34.868 32.500 0.012 0.000 1.098 114 K HN 0.251 8.501 8.250 0.000 0.000 0.458 115 V N 2.362 122.193 119.914 -0.139 0.000 2.588 115 V HA 0.285 4.427 4.120 0.036 0.000 0.304 115 V C -0.298 175.659 176.094 -0.228 0.000 1.042 115 V CA -0.820 61.340 62.300 -0.233 0.000 0.877 115 V CB 2.114 33.763 31.823 -0.291 0.000 0.996 115 V HN 0.718 8.908 8.190 0.000 0.000 0.425 116 T N 5.947 120.338 114.554 -0.272 0.000 2.770 116 T HA 0.640 5.012 4.350 0.036 0.000 0.283 116 T C -0.267 174.149 174.700 -0.473 0.000 0.988 116 T CA -0.100 61.800 62.100 -0.334 0.000 0.957 116 T CB 0.669 69.385 68.868 -0.254 0.000 0.930 116 T HN 0.397 8.637 8.240 0.000 0.000 0.443 117 I N 3.673 123.826 120.570 -0.694 0.000 2.336 117 I HA 0.404 4.595 4.170 0.036 0.000 0.292 117 I C 0.155 175.856 176.117 -0.693 0.000 0.991 117 I CA -0.796 59.985 61.300 -0.865 0.000 1.227 117 I CB 1.273 38.564 38.000 -1.182 0.000 1.366 117 I HN 0.331 8.541 8.210 0.000 0.000 0.466 118 K N 7.509 127.581 120.400 -0.546 0.000 2.450 118 K HA 0.590 4.932 4.320 0.036 0.000 0.257 118 K C -0.984 175.467 176.600 -0.247 0.000 0.953 118 K CA -0.478 55.612 56.287 -0.327 0.000 0.844 118 K CB 2.160 34.503 32.500 -0.261 0.000 1.103 118 K HN 0.501 8.751 8.250 0.000 0.000 0.429 119 I N 2.391 122.917 120.570 -0.074 0.000 2.312 119 I HA 0.136 4.327 4.170 0.036 0.000 0.290 119 I C 0.170 176.304 176.117 0.029 0.000 1.008 119 I CA -0.428 60.877 61.300 0.007 0.000 1.226 119 I CB 1.094 39.186 38.000 0.153 0.000 1.371 119 I HN 0.571 8.781 8.210 0.000 0.000 0.468 120 E N 6.064 126.257 120.200 -0.011 0.000 2.146 120 E HA 0.289 4.661 4.350 0.036 0.000 0.282 120 E C -0.576 176.027 176.600 0.006 0.000 0.989 120 E CA -0.483 55.914 56.400 -0.005 0.000 0.799 120 E CB 1.149 30.833 29.700 -0.028 0.000 1.088 120 E HN 0.669 9.029 8.360 0.000 0.000 0.397 121 T N 1.258 115.820 114.554 0.013 0.000 2.945 121 T HA 0.336 4.708 4.350 0.036 0.000 0.286 121 T C 0.800 175.501 174.700 0.001 0.000 1.025 121 T CA -0.780 61.324 62.100 0.006 0.000 1.039 121 T CB 1.742 70.613 68.868 0.005 0.000 1.068 121 T HN 0.373 8.613 8.240 0.000 0.000 0.497 122 K N 1.087 121.486 120.400 -0.002 0.000 2.062 122 K HA 0.208 4.550 4.320 0.036 0.000 0.205 122 K C 1.469 178.066 176.600 -0.004 0.000 1.051 122 K CA 1.053 57.338 56.287 -0.003 0.000 0.941 122 K CB -0.351 32.147 32.500 -0.004 0.000 0.719 122 K HN 0.759 9.009 8.250 0.000 0.000 0.440 123 G N 0.001 108.797 108.800 -0.006 0.000 2.671 123 G HA2 0.098 4.079 3.960 0.036 0.000 0.275 123 G HA3 0.098 4.079 3.960 0.036 0.000 0.275 123 G C -0.615 174.281 174.900 -0.006 0.000 1.368 123 G CA -0.433 44.663 45.100 -0.007 0.000 1.044 123 G HN -0.027 8.263 8.290 0.000 0.000 0.543 124 D N 0.042 120.438 120.400 -0.008 0.000 2.501 124 D HA 0.449 5.111 4.640 0.036 0.000 0.226 124 D C 0.391 176.684 176.300 -0.012 0.000 1.198 124 D CA 0.031 54.028 54.000 -0.005 0.000 0.830 124 D CB 0.834 41.631 40.800 -0.004 0.000 1.014 124 D HN 0.471 8.841 8.370 0.000 0.000 0.496 125 A N 0.416 123.223 122.820 -0.023 0.000 2.335 125 A HA 0.631 4.973 4.320 0.036 0.000 0.304 125 A C 0.441 177.986 177.584 -0.065 0.000 1.118 125 A CA -0.654 51.358 52.037 -0.042 0.000 0.757 125 A CB 0.576 19.548 19.000 -0.045 0.000 1.188 125 A HN 0.100 8.250 8.150 0.000 0.000 0.460 126 Q N 2.976 122.720 119.800 -0.094 0.000 2.369 126 Q HA 0.420 4.782 4.340 0.036 0.000 0.295 126 Q C -2.137 173.722 176.000 -0.236 0.000 1.075 126 Q CA -0.604 55.083 55.803 -0.193 0.000 0.941 126 Q CB -1.230 27.294 28.738 -0.356 0.000 1.260 126 Q HN 0.719 8.989 8.270 0.000 0.000 0.417 127 P HA 0.038 4.458 4.420 0.000 0.000 0.266 127 P C -0.506 176.660 177.300 -0.223 0.000 1.195 127 P CA -0.151 62.837 63.100 -0.186 0.000 0.768 127 P CB 0.363 31.981 31.700 -0.136 0.000 0.838 128 N N 1.600 120.214 118.700 -0.142 0.000 2.307 128 N HA -0.108 4.654 4.740 0.036 0.000 0.230 128 N C 0.771 176.206 175.510 -0.124 0.000 1.297 128 N CA 0.314 53.288 53.050 -0.125 0.000 0.884 128 N CB 0.108 38.547 38.487 -0.080 0.000 1.115 128 N HN 0.303 8.683 8.380 0.000 0.000 0.436 129 E N 0.119 120.253 120.200 -0.110 0.000 2.085 129 E HA -0.209 4.163 4.350 0.036 0.000 0.194 129 E C 1.288 177.854 176.600 -0.057 0.000 0.994 129 E CA 1.792 58.134 56.400 -0.098 0.000 0.801 129 E CB -0.067 29.588 29.700 -0.075 0.000 0.743 129 E HN 0.745 9.105 8.360 0.000 0.000 0.453 130 E N 0.362 120.538 120.200 -0.039 0.000 2.046 130 E HA -0.145 4.226 4.350 0.036 0.000 0.190 130 E C 2.009 178.607 176.600 -0.002 0.000 0.982 130 E CA 0.767 57.159 56.400 -0.014 0.000 0.800 130 E CB -0.020 29.673 29.700 -0.011 0.000 0.756 130 E HN 0.303 8.663 8.360 0.000 0.000 0.449 131 E N 0.104 120.295 120.200 -0.014 0.000 2.153 131 E HA -0.132 4.239 4.350 0.036 0.000 0.194 131 E C 2.087 178.698 176.600 0.018 0.000 0.988 131 E CA 0.861 57.261 56.400 -0.001 0.000 0.811 131 E CB -0.093 29.598 29.700 -0.016 0.000 0.746 131 E HN 0.278 8.638 8.360 0.000 0.000 0.466 132 G N 1.232 110.034 108.800 0.002 0.000 2.408 132 G HA2 -0.240 3.741 3.960 0.036 0.000 0.215 132 G HA3 -0.240 3.741 3.960 0.036 0.000 0.215 132 G C 1.477 176.442 174.900 0.108 0.000 1.156 132 G CA 0.386 45.518 45.100 0.053 0.000 0.793 132 G HN 0.081 8.371 8.290 0.000 0.000 0.535 133 K N 0.472 120.913 120.400 0.068 0.000 2.097 133 K HA 0.046 4.387 4.320 0.036 0.000 0.206 133 K C 2.724 179.389 176.600 0.109 0.000 1.049 133 K CA 1.145 57.488 56.287 0.093 0.000 0.933 133 K CB -0.203 32.328 32.500 0.052 0.000 0.717 133 K HN 0.221 8.471 8.250 0.000 0.000 0.442 134 A N 0.865 123.735 122.820 0.083 0.000 1.897 134 A HA -0.024 4.317 4.320 0.036 0.000 0.215 134 A C 2.281 179.936 177.584 0.118 0.000 1.181 134 A CA 1.565 53.652 52.037 0.083 0.000 0.620 134 A CB -0.652 18.382 19.000 0.055 0.000 0.821 134 A HN 0.429 8.579 8.150 0.000 0.000 0.443 135 A N 0.010 122.907 122.820 0.127 0.000 1.877 135 A HA -0.180 4.162 4.320 0.036 0.000 0.216 135 A C 2.137 179.887 177.584 0.277 0.000 1.186 135 A CA 2.025 54.163 52.037 0.168 0.000 0.620 135 A CB -0.501 18.577 19.000 0.130 0.000 0.822 135 A HN 0.544 8.694 8.150 0.000 0.000 0.443 136 K N -0.248 120.330 120.400 0.298 0.000 2.063 136 K HA -0.140 4.201 4.320 0.036 0.000 0.208 136 K C 2.113 178.921 176.600 0.346 0.000 1.048 136 K CA 1.341 57.882 56.287 0.423 0.000 0.928 136 K CB -0.358 32.375 32.500 0.390 0.000 0.713 136 K HN 0.366 8.616 8.250 0.000 0.000 0.442 137 A N 1.566 124.522 122.820 0.226 0.000 1.940 137 A HA -0.160 4.182 4.320 0.036 0.000 0.219 137 A C 2.002 179.672 177.584 0.143 0.000 1.176 137 A CA 1.221 53.352 52.037 0.157 0.000 0.631 137 A CB -0.449 18.619 19.000 0.114 0.000 0.814 137 A HN 0.242 8.392 8.150 0.000 0.000 0.446 138 R N -0.582 120.026 120.500 0.181 0.000 2.105 138 R HA -0.126 4.236 4.340 0.036 0.000 0.239 138 R C 2.202 178.634 176.300 0.219 0.000 1.135 138 R CA 1.324 57.539 56.100 0.193 0.000 0.967 138 R CB -1.411 29.021 30.300 0.219 0.000 0.861 138 R HN 0.534 8.804 8.270 0.000 0.000 0.442 139 G N 0.461 109.342 108.800 0.135 0.000 2.650 139 G HA2 -0.151 3.830 3.960 0.036 0.000 0.214 139 G HA3 -0.151 3.830 3.960 0.036 0.000 0.214 139 G C 0.825 175.619 174.900 -0.176 0.000 1.136 139 G CA 0.132 45.017 45.100 -0.358 0.000 0.789 139 G HN 0.195 8.485 8.290 0.000 0.000 0.536 140 D N 1.070 121.466 120.400 -0.006 0.000 2.234 140 D HA 0.028 4.690 4.640 0.036 0.000 0.205 140 D C 2.764 179.077 176.300 0.021 0.000 0.962 140 D CA 0.853 54.885 54.000 0.053 0.000 0.855 140 D CB -0.164 40.684 40.800 0.079 0.000 0.951 140 D HN 0.256 8.626 8.370 0.000 0.000 0.500 141 A N 0.288 123.072 122.820 -0.061 0.000 1.958 141 A HA -0.208 4.133 4.320 0.036 0.000 0.221 141 A C 1.682 178.986 177.584 -0.467 0.000 1.178 141 A CA 1.216 53.066 52.037 -0.311 0.000 0.642 141 A CB -0.916 17.780 19.000 -0.506 0.000 0.816 141 A HN 0.226 8.376 8.150 0.000 0.000 0.453 142 F N -3.524 116.339 119.950 -0.145 0.000 2.765 142 F HA 0.342 4.889 4.527 0.033 0.000 0.302 142 F C 1.244 177.059 175.800 0.025 0.000 1.111 142 F CA 0.154 58.021 58.000 -0.221 0.000 1.359 142 F CB 0.078 38.679 39.000 -0.665 0.000 1.097 142 F HN 0.317 8.617 8.300 0.000 0.000 0.577 143 F N -0.291 119.697 119.950 0.063 0.000 1.904 143 F HA 0.186 4.726 4.527 0.022 0.000 0.223 143 F C 2.079 177.909 175.800 0.050 0.000 1.258 143 F CA -0.136 57.938 58.000 0.123 0.000 1.285 143 F CB -0.576 38.554 39.000 0.216 0.000 1.935 143 F HN -0.395 7.905 8.300 0.000 0.000 0.174 144 K N 1.111 121.666 120.400 0.257 0.000 2.089 144 K HA -0.205 4.137 4.320 0.036 0.000 0.210 144 K C 1.793 178.397 176.600 0.008 0.000 1.048 144 K CA 1.835 58.191 56.287 0.114 0.000 0.926 144 K CB -0.497 32.110 32.500 0.178 0.000 0.714 144 K HN 0.406 8.655 8.250 0.000 0.000 0.448 145 A N 1.042 123.858 122.820 -0.007 0.000 1.969 145 A HA -0.071 4.270 4.320 0.036 0.000 0.218 145 A C 2.078 179.623 177.584 -0.065 0.000 1.169 145 A CA 1.206 53.218 52.037 -0.042 0.000 0.635 145 A CB -0.378 18.571 19.000 -0.086 0.000 0.810 145 A HN 0.362 8.512 8.150 0.000 0.000 0.445 146 I N -0.679 119.819 120.570 -0.120 0.000 2.252 146 I HA -0.188 4.004 4.170 0.036 0.000 0.245 146 I C 2.596 178.634 176.117 -0.131 0.000 1.102 146 I CA 1.408 62.624 61.300 -0.139 0.000 1.385 146 I CB -0.226 37.656 38.000 -0.197 0.000 1.064 146 I HN 0.378 8.588 8.210 0.000 0.000 0.414 147 E N 1.321 121.409 120.200 -0.187 0.000 2.153 147 E HA -0.240 4.131 4.350 0.036 0.000 0.194 147 E C 1.700 178.240 176.600 -0.099 0.000 0.988 147 E CA 1.508 57.794 56.400 -0.190 0.000 0.811 147 E CB -0.139 29.433 29.700 -0.212 0.000 0.746 147 E HN 0.477 8.837 8.360 0.000 0.000 0.466 148 N N -0.871 117.803 118.700 -0.043 0.000 2.142 148 N HA -0.164 4.597 4.740 0.036 0.000 0.186 148 N C 1.716 177.240 175.510 0.024 0.000 1.023 148 N CA 1.218 54.267 53.050 -0.002 0.000 0.852 148 N CB -0.288 38.211 38.487 0.021 0.000 0.998 148 N HN 0.175 8.555 8.380 0.000 0.000 0.424 149 Y N 1.062 121.315 120.300 -0.078 0.000 2.181 149 Y HA -0.058 4.513 4.550 0.034 0.000 0.288 149 Y C 1.708 177.589 175.900 -0.032 0.000 1.146 149 Y CA 1.335 59.406 58.100 -0.049 0.000 1.164 149 Y CB -0.210 38.209 38.460 -0.070 0.000 0.982 149 Y HN 0.051 8.331 8.280 0.000 0.000 0.515 150 L N -0.285 120.896 121.223 -0.070 0.000 2.093 150 L HA -0.208 4.153 4.340 0.036 0.000 0.208 150 L C 2.682 179.483 176.870 -0.114 0.000 1.085 150 L CA 1.557 56.267 54.840 -0.217 0.000 0.755 150 L CB -0.906 40.841 42.059 -0.520 0.000 0.904 150 L HN 0.361 8.591 8.230 0.000 0.000 0.435 151 S N 0.064 115.709 115.700 -0.091 0.000 2.419 151 S HA -0.099 4.393 4.470 0.036 0.000 0.233 151 S C 1.838 176.421 174.600 -0.027 0.000 1.016 151 S CA 0.805 58.985 58.200 -0.034 0.000 0.974 151 S CB -0.250 62.932 63.200 -0.030 0.000 0.786 151 S HN 0.346 8.656 8.310 0.000 0.000 0.492 152 A N 0.442 123.217 122.820 -0.076 0.000 2.308 152 A HA 0.250 4.592 4.320 0.036 0.000 0.217 152 A C 0.724 178.221 177.584 -0.144 0.000 1.216 152 A CA -0.249 51.728 52.037 -0.100 0.000 0.864 152 A CB -0.408 18.524 19.000 -0.113 0.000 0.902 152 A HN 0.643 8.793 8.150 0.000 0.000 0.499 153 H N 0.254 119.201 119.070 -0.205 0.000 2.487 153 H HA 0.259 4.836 4.556 0.035 0.000 0.333 153 H C -1.961 173.340 175.328 -0.045 0.000 1.114 153 H CA -1.740 54.194 56.048 -0.189 0.000 1.310 153 H CB 1.746 31.375 29.762 -0.221 0.000 1.462 153 H HN -0.029 8.251 8.280 0.000 0.000 0.516 154 P HA -0.183 4.237 4.420 0.000 0.000 0.217 154 P C 1.180 178.543 177.300 0.104 0.000 1.151 154 P CA 1.412 64.484 63.100 -0.047 0.000 0.849 154 P CB 0.216 31.832 31.700 -0.139 0.000 0.787 155 E N -1.530 118.856 120.200 0.311 0.000 2.204 155 E HA -0.169 4.203 4.350 0.036 0.000 0.194 155 E C 0.568 177.037 176.600 -0.218 0.000 0.989 155 E CA 0.815 57.221 56.400 0.010 0.000 0.824 155 E CB -0.167 29.494 29.700 -0.065 0.000 0.756 155 E HN 0.318 8.678 8.360 0.000 0.000 0.477 156 Y N 0.227 120.560 120.300 0.054 0.000 2.555 156 Y HA 0.313 4.883 4.550 0.033 0.000 0.259 156 Y C 0.462 176.365 175.900 0.004 0.000 1.179 156 Y CA -0.453 57.655 58.100 0.014 0.000 1.230 156 Y CB 0.173 38.631 38.460 -0.004 0.000 1.146 156 Y HN -0.060 8.220 8.280 0.000 0.000 0.526 157 N N 0.000 118.756 118.700 0.094 0.000 1.763 157 N HA 0.000 4.761 4.740 0.036 0.000 0.220 157 N CA 0.000 53.077 53.050 0.044 0.000 0.885 157 N CB 0.000 38.500 38.487 0.021 0.000 1.341 157 N HN 0.000 8.380 8.380 0.000 0.000 0.667