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 1irl_1_A DATA FIRST_RESID 1 DATA SEQUENCE APTSSSTKKT QLQLEHLLLD LQMILNGINN YKNPKLTRML TAKFYMPKKA DATA SEQUENCE TELKHLQcLE EELKPLEEVL NLAQSKNFHL RPRDLISNIN VIVLELKGSE DATA SEQUENCE TTFMcEYADE TATIVEFLNR WITFCQSIIS TLT 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 A HA 0.000 4.325 4.320 0.009 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 P HA 0.058 4.482 4.420 0.008 0.000 0.258 2 P C -1.559 175.747 177.300 0.010 0.000 1.214 2 P CA 0.006 63.111 63.100 0.009 0.000 0.872 2 P CB -0.494 31.212 31.700 0.009 0.000 0.890 3 T N 4.834 119.394 114.554 0.009 0.000 3.156 3 T HA -0.027 4.331 4.350 0.013 0.000 0.236 3 T C 1.512 176.218 174.700 0.009 0.000 0.978 3 T CA 2.865 64.971 62.100 0.010 0.000 1.240 3 T CB 0.487 69.359 68.868 0.007 0.000 0.951 3 T HN -0.247 7.997 8.240 0.007 0.000 0.420 4 S N 0.610 116.314 115.700 0.007 0.000 2.370 4 S HA -0.327 4.147 4.470 0.007 0.000 0.226 4 S C 1.096 175.701 174.600 0.008 0.000 1.033 4 S CA 3.388 61.592 58.200 0.007 0.000 1.011 4 S CB -0.369 62.833 63.200 0.005 0.000 0.852 4 S HN 0.413 8.726 8.310 0.006 0.000 0.457 5 S N 0.077 115.781 115.700 0.008 0.000 2.382 5 S HA -0.133 4.341 4.470 0.007 0.000 0.228 5 S C -0.417 174.189 174.600 0.010 0.000 1.027 5 S CA 1.621 59.826 58.200 0.008 0.000 0.991 5 S CB 0.110 63.314 63.200 0.007 0.000 0.823 5 S HN 0.080 8.390 8.310 0.007 0.004 0.469 6 S N -4.367 111.340 115.700 0.012 0.000 2.929 6 S HA -0.247 4.278 4.470 0.017 -0.046 0.271 6 S C 0.145 174.754 174.600 0.015 0.000 1.295 6 S CA 1.494 59.703 58.200 0.015 0.000 1.277 6 S CB -1.144 62.065 63.200 0.015 0.000 1.557 6 S HN -0.434 7.770 8.310 0.011 0.113 0.666 7 T N -3.025 111.537 114.554 0.013 0.000 2.881 7 T HA -0.223 4.134 4.350 0.012 0.000 0.270 7 T C 0.635 175.343 174.700 0.014 0.000 1.068 7 T CA 2.593 64.701 62.100 0.012 0.000 1.131 7 T CB -0.280 68.594 68.868 0.010 0.000 0.871 7 T HN 0.113 8.285 8.240 0.011 0.074 0.479 8 K N -2.094 118.316 120.400 0.015 0.000 2.567 8 K HA 0.109 4.440 4.320 0.018 0.000 0.218 8 K C 0.777 177.390 176.600 0.021 0.000 1.440 8 K CA 0.447 56.745 56.287 0.017 0.000 0.995 8 K CB 1.635 34.144 32.500 0.015 0.000 1.186 8 K HN -0.332 7.905 8.250 0.015 0.021 0.593 9 K N 1.013 121.426 120.400 0.022 0.000 2.442 9 K HA -0.273 4.063 4.320 0.026 0.000 0.198 9 K C 0.607 177.228 176.600 0.034 0.000 1.042 9 K CA 2.184 58.486 56.287 0.026 0.000 0.958 9 K CB -0.268 32.246 32.500 0.022 0.000 0.766 9 K HN -0.435 7.826 8.250 0.019 0.000 0.474 10 T N 0.835 115.409 114.554 0.033 0.000 2.803 10 T HA -0.343 4.035 4.350 0.047 0.000 0.269 10 T C 1.823 176.550 174.700 0.046 0.000 1.052 10 T CA 4.361 66.485 62.100 0.041 0.000 1.136 10 T CB -0.673 68.216 68.868 0.035 0.000 0.864 10 T HN -0.110 8.096 8.240 0.028 0.051 0.467 11 Q N 0.813 120.636 119.800 0.038 0.000 2.119 11 Q HA -0.246 4.117 4.340 0.037 0.000 0.201 11 Q C 2.218 178.245 176.000 0.045 0.000 0.972 11 Q CA 3.187 59.012 55.803 0.037 0.000 0.847 11 Q CB -0.092 28.663 28.738 0.029 0.000 0.903 11 Q HN -0.487 7.676 8.270 0.032 0.126 0.433 12 L N -0.525 120.726 121.223 0.047 0.000 1.988 12 L HA -0.387 3.984 4.340 0.051 0.000 0.207 12 L C 1.917 178.838 176.870 0.086 0.000 1.071 12 L CA 3.278 58.151 54.840 0.055 0.000 0.744 12 L CB -0.198 41.886 42.059 0.043 0.000 0.893 12 L HN -0.879 7.252 8.230 0.041 0.123 0.433 13 Q N -2.323 117.535 119.800 0.096 0.000 2.197 13 Q HA -0.426 4.038 4.340 0.206 0.000 0.207 13 Q C 2.778 178.880 176.000 0.169 0.000 0.984 13 Q CA 2.996 58.900 55.803 0.167 0.000 0.869 13 Q CB -0.140 28.682 28.738 0.140 0.000 0.906 13 Q HN -0.428 7.886 8.270 0.073 0.000 0.426 14 L N 0.172 121.451 121.223 0.093 0.000 1.994 14 L HA -0.363 4.002 4.340 0.042 0.000 0.208 14 L C 1.918 178.804 176.870 0.026 0.000 1.071 14 L CA 3.715 58.586 54.840 0.051 0.000 0.745 14 L CB 0.071 42.158 42.059 0.048 0.000 0.892 14 L HN -0.435 7.719 8.230 0.083 0.126 0.431 15 E N -1.843 118.386 120.200 0.050 0.000 2.209 15 E HA -0.467 3.901 4.350 0.030 0.000 0.196 15 E C 2.350 178.984 176.600 0.056 0.000 0.993 15 E CA 2.980 59.407 56.400 0.046 0.000 0.819 15 E CB -0.174 29.559 29.700 0.054 0.000 0.745 15 E HN -0.411 7.910 8.360 0.060 0.075 0.477 16 H N -0.326 118.760 119.070 0.026 0.000 2.299 16 H HA -0.201 4.365 4.556 0.016 0.000 0.302 16 H C 1.882 177.223 175.328 0.021 0.000 1.078 16 H CA 3.272 59.331 56.048 0.019 0.000 1.323 16 H CB 0.273 30.042 29.762 0.011 0.000 1.381 16 H HN -0.618 7.606 8.280 0.159 0.151 0.498 17 L N -0.678 120.052 121.223 -0.820 0.000 2.012 17 L HA -0.399 3.424 4.340 -0.861 0.000 0.210 17 L C 2.303 179.042 176.870 -0.219 0.000 1.073 17 L CA 3.985 58.440 54.840 -0.641 0.000 0.748 17 L CB 0.012 41.847 42.059 -0.375 0.000 0.891 17 L HN -0.671 7.195 8.230 -0.607 0.000 0.431 18 L N -3.912 117.247 121.223 -0.106 0.000 2.376 18 L HA -0.289 4.051 4.340 0.000 0.000 0.219 18 L C 2.382 179.253 176.870 0.001 0.000 1.133 18 L CA 2.497 57.326 54.840 -0.018 0.000 0.816 18 L CB -0.653 41.410 42.059 0.008 0.000 0.933 18 L HN -0.394 7.772 8.230 -0.107 0.000 0.449 19 L N 0.449 121.668 121.223 -0.006 0.000 2.044 19 L HA -0.332 4.029 4.340 0.036 0.000 0.205 19 L C 1.337 178.231 176.870 0.040 0.000 1.075 19 L CA 3.407 58.266 54.840 0.032 0.000 0.747 19 L CB -0.153 41.941 42.059 0.058 0.000 0.903 19 L HN -0.403 7.627 8.230 -0.039 0.177 0.435 20 D N -0.917 119.502 120.400 0.031 0.000 2.289 20 D HA -0.092 4.582 4.640 0.057 0.000 0.207 20 D C 2.882 179.220 176.300 0.063 0.000 0.966 20 D CA 3.222 57.252 54.000 0.050 0.000 0.868 20 D CB 0.231 41.065 40.800 0.057 0.000 0.943 20 D HN -0.407 7.963 8.370 0.001 0.000 0.514 21 L N -0.581 120.669 121.223 0.044 0.000 2.095 21 L HA -0.278 4.131 4.340 0.114 0.000 0.204 21 L C 1.981 178.915 176.870 0.106 0.000 1.080 21 L CA 2.804 57.693 54.840 0.082 0.000 0.759 21 L CB 0.138 42.232 42.059 0.059 0.000 0.914 21 L HN -0.393 7.815 8.230 0.007 0.027 0.439 22 Q N -1.972 117.877 119.800 0.081 0.000 2.049 22 Q HA -0.289 4.107 4.340 0.093 0.000 0.198 22 Q C 2.926 178.984 176.000 0.097 0.000 0.971 22 Q CA 2.885 58.738 55.803 0.085 0.000 0.833 22 Q CB 0.070 28.845 28.738 0.062 0.000 0.896 22 Q HN -0.584 7.722 8.270 0.059 0.000 0.434 23 M N -1.926 117.725 119.600 0.084 0.000 2.159 23 M HA -0.333 4.193 4.480 0.076 0.000 0.263 23 M C 1.570 177.934 176.300 0.108 0.000 1.063 23 M CA 3.425 58.773 55.300 0.080 0.000 1.110 23 M CB 0.199 32.832 32.600 0.055 0.000 1.374 23 M HN -0.667 7.666 8.290 0.071 0.000 0.411 24 I N -3.544 117.111 120.570 0.142 0.000 2.490 24 I HA -0.205 4.034 4.170 0.115 0.000 0.234 24 I C 1.959 178.360 176.117 0.473 0.000 1.066 24 I CA 0.184 61.626 61.300 0.238 0.000 1.405 24 I CB -0.384 37.752 38.000 0.227 0.000 1.191 24 I HN -0.654 7.622 8.210 0.128 0.011 0.433 25 L N -1.079 120.367 121.223 0.372 0.000 2.353 25 L HA -0.342 4.185 4.340 0.311 0.000 0.220 25 L C 1.909 178.911 176.870 0.221 0.000 1.133 25 L CA 2.969 57.990 54.840 0.303 0.000 0.798 25 L CB -0.566 41.645 42.059 0.252 0.000 0.922 25 L HN -0.232 8.175 8.230 0.295 0.000 0.445 26 N N -0.740 118.077 118.700 0.194 0.000 2.244 26 N HA -0.201 4.611 4.740 0.120 0.000 0.183 26 N C 1.617 177.217 175.510 0.150 0.000 1.016 26 N CA 2.581 55.715 53.050 0.140 0.000 0.866 26 N CB -0.222 38.331 38.487 0.109 0.000 0.980 26 N HN -0.476 7.982 8.380 0.196 0.040 0.430 27 G N -0.712 108.220 108.800 0.221 0.000 2.394 27 G HA2 -0.229 3.805 3.960 0.123 0.000 0.214 27 G HA3 -0.229 3.907 3.960 0.294 0.000 0.214 27 G C 0.899 175.935 174.900 0.227 0.000 1.176 27 G CA 1.088 46.324 45.100 0.226 0.000 0.786 27 G HN -0.370 8.065 8.290 0.271 0.017 0.533 28 I N 0.642 121.349 120.570 0.229 0.000 2.756 28 I HA -0.316 3.853 4.170 -0.002 0.000 0.262 28 I C 0.163 176.327 176.117 0.079 0.000 1.225 28 I CA 1.641 62.911 61.300 -0.049 0.000 1.472 28 I CB 0.106 37.752 38.000 -0.589 0.000 1.094 28 I HN -0.750 7.677 8.210 0.361 0.000 0.454 29 N N -1.875 116.887 118.700 0.104 0.000 2.383 29 N HA -0.093 4.718 4.740 0.119 0.000 0.192 29 N C -0.203 175.367 175.510 0.101 0.000 1.141 29 N CA 0.293 53.409 53.050 0.110 0.000 0.851 29 N CB -0.118 38.429 38.487 0.100 0.000 0.976 29 N HN -0.558 7.735 8.380 0.119 0.158 0.465 30 N N -1.539 117.211 118.700 0.082 0.000 2.295 30 N HA -0.081 4.682 4.740 0.038 0.000 0.221 30 N C -0.790 174.721 175.510 0.001 0.000 1.129 30 N CA -0.515 52.553 53.050 0.029 0.000 0.836 30 N CB 0.607 39.087 38.487 -0.012 0.000 1.040 30 N HN -0.694 7.554 8.380 0.086 0.183 0.494 31 Y N 1.417 121.719 120.300 0.003 0.000 2.573 31 Y HA -0.214 4.334 4.550 -0.003 0.000 0.346 31 Y C -0.119 175.780 175.900 -0.003 0.000 1.198 31 Y CA 1.026 59.124 58.100 -0.004 0.000 1.627 31 Y CB -1.424 37.028 38.460 -0.013 0.000 1.457 31 Y HN -0.660 7.666 8.280 0.229 0.092 0.483 32 K N 3.304 123.748 120.400 0.074 0.000 2.827 32 K HA 0.040 4.407 4.320 0.078 0.000 0.222 32 K C -1.149 175.497 176.600 0.077 0.000 1.114 32 K CA -0.421 55.905 56.287 0.065 0.000 1.206 32 K CB -0.120 32.392 32.500 0.019 0.000 1.035 32 K HN -0.180 8.050 8.250 -0.034 0.000 0.464 33 N N 0.808 119.603 118.700 0.157 0.000 2.426 33 N HA 0.283 5.071 4.740 0.080 0.000 0.275 33 N C -1.450 174.112 175.510 0.087 0.000 1.019 33 N CA -1.930 51.199 53.050 0.133 0.000 0.941 33 N CB 0.585 39.211 38.487 0.233 0.000 1.123 33 N HN -0.431 8.016 8.380 0.274 0.098 0.486 34 P HA -0.002 4.432 4.420 0.024 0.000 0.245 34 P C -0.734 176.576 177.300 0.017 0.000 1.212 34 P CA 0.496 63.612 63.100 0.027 0.000 0.774 34 P CB 0.462 32.173 31.700 0.019 0.000 0.999 35 K N 0.357 120.772 120.400 0.026 0.000 3.016 35 K HA 0.206 4.525 4.320 -0.002 0.000 0.226 35 K C -0.916 175.680 176.600 -0.007 0.000 1.245 35 K CA -0.615 55.678 56.287 0.009 0.000 1.174 35 K CB -0.950 31.561 32.500 0.017 0.000 1.572 35 K HN -0.061 8.143 8.250 0.047 0.074 0.462 36 L N 1.556 122.761 121.223 -0.031 0.000 2.968 36 L HA 0.209 4.483 4.340 -0.110 0.000 0.235 36 L C 0.289 177.102 176.870 -0.095 0.000 1.323 36 L CA -0.726 54.060 54.840 -0.090 0.000 1.159 36 L CB -1.402 40.586 42.059 -0.118 0.000 1.523 36 L HN -0.001 8.163 8.230 -0.023 0.052 0.468 37 T N -1.562 112.951 114.554 -0.068 0.000 2.942 37 T HA -0.184 4.122 4.350 -0.073 0.000 0.265 37 T C 1.639 176.289 174.700 -0.083 0.000 1.062 37 T CA 2.543 64.602 62.100 -0.068 0.000 1.139 37 T CB 0.006 68.846 68.868 -0.047 0.000 0.883 37 T HN -0.707 7.411 8.240 -0.050 0.092 0.468 38 R N 0.091 120.542 120.500 -0.083 0.000 2.310 38 R HA 0.120 4.411 4.340 -0.082 0.000 0.202 38 R C -0.044 176.177 176.300 -0.132 0.000 0.933 38 R CA 0.712 56.759 56.100 -0.088 0.000 1.054 38 R CB -0.359 29.904 30.300 -0.061 0.000 0.985 38 R HN 0.085 8.295 8.270 -0.073 0.016 0.489 39 M N -0.866 118.630 119.600 -0.174 0.000 2.465 39 M HA -0.013 4.321 4.480 -0.243 0.000 0.249 39 M C 0.970 177.122 176.300 -0.245 0.000 1.130 39 M CA 1.015 56.166 55.300 -0.247 0.000 1.067 39 M CB 0.740 33.129 32.600 -0.352 0.000 1.394 39 M HN -0.796 7.196 8.290 -0.156 0.205 0.483 40 L N 0.105 121.208 121.223 -0.200 0.000 2.353 40 L HA -0.230 3.971 4.340 -0.230 0.000 0.220 40 L C 1.005 177.727 176.870 -0.247 0.000 1.133 40 L CA 2.441 57.155 54.840 -0.210 0.000 0.798 40 L CB -1.159 40.808 42.059 -0.153 0.000 0.922 40 L HN -0.471 7.621 8.230 -0.166 0.039 0.445 41 T N -3.437 110.988 114.554 -0.216 0.000 2.896 41 T HA -0.371 3.875 4.350 -0.173 0.000 0.270 41 T C 1.242 175.766 174.700 -0.294 0.000 1.104 41 T CA 2.736 64.715 62.100 -0.201 0.000 1.115 41 T CB -0.636 68.146 68.868 -0.143 0.000 0.843 41 T HN -0.465 7.613 8.240 -0.188 0.049 0.523 42 A N 1.473 124.006 122.820 -0.478 0.000 1.881 42 A HA -0.321 3.479 4.320 -0.867 0.000 0.219 42 A C -0.009 177.032 177.584 -0.906 0.000 1.215 42 A CA 1.990 53.386 52.037 -1.068 0.000 0.648 42 A CB 0.107 18.185 19.000 -1.537 0.000 0.832 42 A HN -0.500 7.333 8.150 -0.427 0.061 0.455 43 K N -6.731 113.307 120.400 -0.603 0.000 2.960 43 K HA -0.412 3.797 4.320 -0.310 -0.075 0.259 43 K C -1.071 175.422 176.600 -0.180 0.000 1.025 43 K CA 1.046 57.129 56.287 -0.341 0.000 0.756 43 K CB -1.912 30.438 32.500 -0.250 0.000 1.221 43 K HN -0.647 7.269 8.250 -0.556 0.000 0.483 44 F N -3.523 116.375 119.950 -0.086 0.000 2.578 44 F HA -0.180 4.317 4.527 -0.049 0.000 0.381 44 F C 1.092 176.914 175.800 0.036 0.000 1.069 44 F CA -2.145 55.844 58.000 -0.019 0.000 1.231 44 F CB -0.414 38.628 39.000 0.070 0.000 1.086 44 F HN -0.841 6.952 8.300 -0.783 0.037 0.564 45 Y N 7.873 128.226 120.300 0.088 0.000 2.735 45 Y HA 0.012 4.587 4.550 0.042 0.000 0.354 45 Y C -0.977 174.978 175.900 0.091 0.000 1.288 45 Y CA -1.652 56.440 58.100 -0.014 0.000 1.836 45 Y CB -1.694 36.609 38.460 -0.261 0.000 1.920 45 Y HN 0.369 8.781 8.280 0.220 0.000 0.438 46 M N -0.121 119.685 119.600 0.344 0.000 2.246 46 M HA 0.057 4.691 4.480 0.256 0.000 0.327 46 M C -1.760 174.703 176.300 0.272 0.000 1.090 46 M CA -0.743 54.705 55.300 0.246 0.000 1.087 46 M CB -0.886 31.775 32.600 0.102 0.000 1.587 46 M HN -0.626 7.812 8.290 0.331 0.050 0.444 47 P HA -0.032 4.519 4.420 0.218 0.000 0.270 47 P C 0.059 177.397 177.300 0.064 0.000 1.223 47 P CA -0.801 62.406 63.100 0.178 0.000 0.785 47 P CB 0.874 32.673 31.700 0.166 0.000 0.923 48 K N 0.217 120.643 120.400 0.042 0.000 1.965 48 K HA -0.300 4.027 4.320 0.012 0.000 0.214 48 K C 1.420 177.985 176.600 -0.058 0.000 1.046 48 K CA 3.500 59.789 56.287 0.002 0.000 0.944 48 K CB 0.400 32.903 32.500 0.005 0.000 0.726 48 K HN -0.199 8.083 8.250 0.053 0.000 0.441 49 K N -3.179 117.159 120.400 -0.103 0.000 2.210 49 K HA 0.120 4.330 4.320 -0.183 0.000 0.236 49 K C -1.643 174.664 176.600 -0.488 0.000 1.016 49 K CA -0.774 55.372 56.287 -0.236 0.000 0.913 49 K CB 1.562 33.937 32.500 -0.209 0.000 1.141 49 K HN -0.130 8.088 8.250 -0.052 0.000 0.462 50 A N -1.820 120.650 122.820 -0.584 0.000 3.134 50 A HA 0.108 3.669 4.320 -1.264 0.000 0.237 50 A C -2.217 175.142 177.584 -0.375 0.000 1.233 50 A CA 0.111 51.812 52.037 -0.560 0.000 1.112 50 A CB 0.257 19.220 19.000 -0.061 0.000 1.365 50 A HN 0.193 8.092 8.150 -0.417 0.000 0.796 51 T N -1.567 112.816 114.554 -0.284 0.000 3.069 51 T HA 0.011 4.179 4.350 -0.302 0.000 0.252 51 T C -0.772 173.912 174.700 -0.028 0.000 1.053 51 T CA -0.769 61.226 62.100 -0.175 0.000 0.964 51 T CB 0.389 69.193 68.868 -0.107 0.000 1.005 51 T HN 0.072 8.092 8.240 -0.368 0.000 0.532 52 E N -0.798 119.554 120.200 0.254 0.000 2.393 52 E HA 0.206 4.636 4.350 0.133 0.000 0.265 52 E C 0.050 176.940 176.600 0.484 0.000 0.941 52 E CA -1.836 54.720 56.400 0.261 0.000 0.801 52 E CB 2.288 32.092 29.700 0.172 0.000 1.313 52 E HN -0.865 7.756 8.360 0.518 0.050 0.435 53 L N 1.005 122.443 121.223 0.359 0.000 2.599 53 L HA -0.083 4.682 4.340 0.709 0.000 0.230 53 L C 0.118 177.151 176.870 0.270 0.000 1.141 53 L CA 1.283 56.372 54.840 0.415 0.000 0.877 53 L CB -0.343 41.865 42.059 0.247 0.000 1.009 53 L HN 0.507 8.870 8.230 0.223 0.000 0.447 54 K N -1.851 118.658 120.400 0.183 0.000 2.076 54 K HA -0.133 4.263 4.320 0.127 0.000 0.204 54 K C 1.753 178.498 176.600 0.242 0.000 1.051 54 K CA 2.324 58.674 56.287 0.105 0.000 0.949 54 K CB -0.168 32.271 32.500 -0.102 0.000 0.726 54 K HN 0.023 8.280 8.250 0.159 0.089 0.443 55 H N -0.623 118.751 119.070 0.508 0.000 2.518 55 H HA -0.203 4.744 4.556 0.650 0.000 0.289 55 H C 2.320 177.911 175.328 0.438 0.000 1.051 55 H CA 2.644 59.024 56.048 0.554 0.000 1.280 55 H CB -0.451 29.634 29.762 0.538 0.000 1.380 55 H HN -0.416 7.852 8.280 -0.019 0.000 0.566 56 L N -1.078 120.347 121.223 0.335 0.000 2.349 56 L HA -0.378 3.692 4.340 -0.449 0.000 0.220 56 L C 1.890 178.665 176.870 -0.159 0.000 1.130 56 L CA 2.424 57.172 54.840 -0.155 0.000 0.791 56 L CB -0.908 40.972 42.059 -0.299 0.000 0.918 56 L HN -0.028 8.263 8.230 0.368 0.160 0.444 57 Q N -0.550 119.253 119.800 0.004 0.000 2.226 57 Q HA -0.312 3.981 4.340 -0.077 0.000 0.204 57 Q C 2.342 178.345 176.000 0.005 0.000 0.975 57 Q CA 3.100 58.879 55.803 -0.041 0.000 0.866 57 Q CB -0.178 28.523 28.738 -0.061 0.000 0.915 57 Q HN -0.328 7.945 8.270 0.091 0.052 0.440 58 c N -1.413 117.271 118.600 0.139 0.000 2.422 58 c HA -0.192 4.529 4.570 0.252 0.000 0.286 58 c C 1.852 176.113 174.090 0.284 0.000 1.412 58 c CA 2.465 58.978 56.329 0.307 0.000 1.786 58 c CB -2.194 40.650 42.510 0.558 0.000 1.835 58 c HN -0.211 8.112 8.230 0.202 0.028 0.533 59 L N -0.001 121.249 121.223 0.044 0.000 2.079 59 L HA -0.468 3.939 4.340 0.112 0.000 0.210 59 L C 1.347 178.203 176.870 -0.024 0.000 1.081 59 L CA 3.805 58.569 54.840 -0.125 0.000 0.752 59 L CB 0.050 41.726 42.059 -0.638 0.000 0.896 59 L HN -0.246 7.754 8.230 -0.106 0.167 0.433 60 E N -3.352 116.825 120.200 -0.038 0.000 2.153 60 E HA -0.293 4.034 4.350 -0.040 0.000 0.194 60 E C 0.941 177.545 176.600 0.008 0.000 0.988 60 E CA 2.044 58.430 56.400 -0.023 0.000 0.811 60 E CB -0.469 29.214 29.700 -0.029 0.000 0.746 60 E HN -0.678 7.729 8.360 -0.058 -0.082 0.466 61 E N -1.775 118.455 120.200 0.050 0.000 2.318 61 E HA -0.076 4.287 4.350 0.022 0.000 0.193 61 E C 2.110 178.723 176.600 0.023 0.000 0.998 61 E CA 1.428 57.857 56.400 0.048 0.000 0.859 61 E CB 0.161 29.920 29.700 0.098 0.000 0.812 61 E HN -0.687 7.721 8.360 0.081 0.000 0.492 62 E N 0.034 120.271 120.200 0.061 0.000 2.268 62 E HA -0.237 4.073 4.350 -0.067 0.000 0.195 62 E C 2.147 178.598 176.600 -0.248 0.000 0.995 62 E CA 2.315 58.695 56.400 -0.033 0.000 0.836 62 E CB -0.387 29.475 29.700 0.269 0.000 0.763 62 E HN -0.338 7.968 8.360 0.126 0.130 0.491 63 L N -1.104 120.032 121.223 -0.145 0.000 2.265 63 L HA -0.313 3.869 4.340 -0.264 0.000 0.215 63 L C 1.546 178.330 176.870 -0.143 0.000 1.117 63 L CA 2.888 57.626 54.840 -0.170 0.000 0.782 63 L CB -0.059 41.955 42.059 -0.075 0.000 0.914 63 L HN -0.471 7.687 8.230 -0.058 0.038 0.441 64 K N -1.161 119.179 120.400 -0.100 0.000 1.991 64 K HA -0.071 4.223 4.320 -0.043 0.000 0.207 64 K C -0.730 175.838 176.600 -0.053 0.000 1.045 64 K CA 4.956 61.209 56.287 -0.057 0.000 0.937 64 K CB -2.061 30.422 32.500 -0.029 0.000 0.720 64 K HN -0.693 7.474 8.250 -0.085 0.032 0.438 65 P HA -0.143 4.316 4.420 0.066 0.000 0.218 65 P C 1.094 178.478 177.300 0.140 0.000 1.149 65 P CA 2.295 65.432 63.100 0.062 0.000 0.817 65 P CB -0.137 31.650 31.700 0.146 0.000 0.785 66 L N -3.688 117.411 121.223 -0.207 0.000 2.313 66 L HA -0.019 4.420 4.340 0.165 0.000 0.214 66 L C 1.383 178.197 176.870 -0.093 0.000 1.119 66 L CA 2.171 56.833 54.840 -0.297 0.000 0.809 66 L CB -0.015 41.428 42.059 -1.028 0.000 0.933 66 L HN -0.453 7.533 8.230 -0.372 0.021 0.449 67 E N -0.305 119.849 120.200 -0.075 0.000 2.110 67 E HA -0.439 3.908 4.350 -0.005 0.000 0.193 67 E C 2.017 178.627 176.600 0.016 0.000 0.988 67 E CA 3.230 59.620 56.400 -0.017 0.000 0.804 67 E CB -0.367 29.325 29.700 -0.014 0.000 0.745 67 E HN -0.524 7.622 8.360 -0.101 0.154 0.458 68 E N -1.365 118.848 120.200 0.022 0.000 2.051 68 E HA -0.254 4.107 4.350 0.018 0.000 0.192 68 E C 2.972 179.585 176.600 0.021 0.000 0.991 68 E CA 2.889 59.301 56.400 0.021 0.000 0.799 68 E CB -0.037 29.671 29.700 0.014 0.000 0.748 68 E HN -0.784 7.589 8.360 0.022 0.000 0.449 69 V N -0.401 119.532 119.914 0.032 0.000 2.759 69 V HA -0.319 3.780 4.120 -0.034 0.000 0.256 69 V C 1.891 177.993 176.094 0.014 0.000 1.080 69 V CA 2.445 64.746 62.300 0.000 0.000 1.101 69 V CB -0.744 31.086 31.823 0.011 0.000 0.698 69 V HN -0.650 7.583 8.190 0.071 0.000 0.477 70 L N -1.068 120.173 121.223 0.029 0.000 2.191 70 L HA -0.341 4.012 4.340 0.021 0.000 0.212 70 L C 1.211 178.146 176.870 0.108 0.000 1.103 70 L CA 3.048 57.926 54.840 0.063 0.000 0.769 70 L CB -0.407 41.711 42.059 0.099 0.000 0.908 70 L HN -0.356 7.740 8.230 0.029 0.152 0.438 71 N N -1.439 117.308 118.700 0.078 0.000 2.149 71 N HA -0.231 4.561 4.740 0.087 0.000 0.188 71 N C 2.123 177.691 175.510 0.097 0.000 1.019 71 N CA 3.015 56.112 53.050 0.078 0.000 0.857 71 N CB 0.217 38.734 38.487 0.049 0.000 0.997 71 N HN -0.582 7.698 8.380 0.055 0.132 0.426 72 L N -2.024 119.259 121.223 0.100 0.000 2.240 72 L HA -0.153 4.267 4.340 0.134 0.000 0.211 72 L C -0.263 176.774 176.870 0.278 0.000 1.106 72 L CA 1.483 56.418 54.840 0.158 0.000 0.793 72 L CB 0.206 42.329 42.059 0.108 0.000 0.927 72 L HN -0.755 7.505 8.230 0.069 0.011 0.446 73 A N -4.656 118.328 122.820 0.274 0.000 2.640 73 A HA -0.008 4.482 4.320 0.284 0.000 0.282 73 A C -1.104 176.620 177.584 0.233 0.000 1.357 73 A CA -0.512 51.705 52.037 0.299 0.000 0.946 73 A CB -0.678 18.480 19.000 0.264 0.000 1.065 73 A HN -0.835 7.295 8.150 0.191 0.134 0.541 74 Q N -1.079 118.829 119.800 0.181 0.000 2.508 74 Q HA 0.159 4.629 4.340 0.216 0.000 0.247 74 Q C -1.120 174.944 176.000 0.108 0.000 1.047 74 Q CA -0.137 55.766 55.803 0.166 0.000 0.783 74 Q CB -0.579 28.244 28.738 0.142 0.000 1.172 74 Q HN -0.604 7.662 8.270 0.160 0.100 0.515 75 S N 3.910 119.666 115.700 0.093 0.000 4.199 75 S HA 0.049 4.558 4.470 0.066 0.000 0.180 75 S C -0.476 174.150 174.600 0.043 0.000 1.034 75 S CA 0.819 59.053 58.200 0.057 0.000 1.276 75 S CB 0.724 63.938 63.200 0.024 0.000 1.471 75 S HN 0.317 8.693 8.310 0.111 0.000 0.439 76 K N -0.411 119.972 120.400 -0.027 0.000 2.737 76 K HA 0.243 4.524 4.320 -0.065 0.000 0.222 76 K C 0.036 176.378 176.600 -0.430 0.000 1.609 76 K CA 0.410 56.609 56.287 -0.147 0.000 0.976 76 K CB 0.728 33.161 32.500 -0.112 0.000 1.947 76 K HN 0.001 8.232 8.250 -0.031 0.000 0.433 77 N N 0.719 119.264 118.700 -0.257 0.000 2.007 77 N HA -0.252 4.320 4.740 -0.280 0.000 0.197 77 N C 1.613 177.059 175.510 -0.106 0.000 1.050 77 N CA 2.544 55.469 53.050 -0.209 0.000 0.856 77 N CB -0.115 38.326 38.487 -0.077 0.000 1.050 77 N HN -0.026 8.247 8.380 -0.178 0.000 0.423 78 F N -0.298 119.587 119.950 -0.109 0.000 2.871 78 F HA 0.106 4.661 4.527 0.048 0.000 0.317 78 F C -0.642 175.222 175.800 0.106 0.000 1.193 78 F CA -2.120 55.894 58.000 0.024 0.000 1.311 78 F CB -1.724 37.313 39.000 0.062 0.000 1.380 78 F HN 0.030 8.437 8.300 0.177 0.000 0.557 79 H N -3.258 115.788 119.070 -0.041 0.000 2.539 79 H HA 0.037 4.578 4.556 -0.026 0.000 0.267 79 H C -0.122 175.118 175.328 -0.147 0.000 0.982 79 H CA -1.416 54.594 56.048 -0.064 0.000 1.146 79 H CB -0.183 29.564 29.762 -0.025 0.000 1.382 79 H HN -0.478 7.650 8.280 -0.114 0.084 0.577 80 L N -0.298 120.918 121.223 -0.012 0.000 2.600 80 L HA -0.229 4.002 4.340 -0.182 0.000 0.278 80 L C 0.083 176.833 176.870 -0.200 0.000 1.139 80 L CA 0.116 54.852 54.840 -0.174 0.000 0.933 80 L CB -0.921 41.009 42.059 -0.215 0.000 1.266 80 L HN -0.340 7.792 8.230 -0.054 0.066 0.471 81 R N 1.181 121.600 120.500 -0.134 0.000 2.112 81 R HA -0.255 4.047 4.340 -0.064 0.000 0.242 81 R C -1.182 175.067 176.300 -0.085 0.000 1.137 81 R CA 3.205 59.252 56.100 -0.088 0.000 0.944 81 R CB -1.302 28.957 30.300 -0.068 0.000 0.857 81 R HN -0.136 8.048 8.270 -0.142 0.000 0.435 82 P HA 0.117 4.510 4.420 -0.045 0.000 0.264 82 P C -0.386 176.867 177.300 -0.078 0.000 1.537 82 P CA -0.266 62.795 63.100 -0.065 0.000 1.189 82 P CB -1.366 30.300 31.700 -0.056 0.000 1.687 83 R N 2.799 123.267 120.500 -0.053 0.000 2.236 83 R HA -0.212 4.081 4.340 -0.077 0.000 0.208 83 R C 1.217 177.536 176.300 0.030 0.000 1.036 83 R CA 2.663 58.758 56.100 -0.008 0.000 1.001 83 R CB -0.402 29.963 30.300 0.107 0.000 0.896 83 R HN -0.358 7.893 8.270 -0.033 0.000 0.464 84 D N 0.108 120.512 120.400 0.008 0.000 2.311 84 D HA -0.240 4.406 4.640 0.010 0.000 0.212 84 D C 1.314 177.620 176.300 0.010 0.000 0.972 84 D CA 3.094 57.098 54.000 0.006 0.000 0.887 84 D CB -0.832 39.965 40.800 -0.006 0.000 0.915 84 D HN 0.095 8.422 8.370 -0.005 0.040 0.497 85 L N -1.602 119.627 121.223 0.011 0.000 2.051 85 L HA -0.413 3.938 4.340 0.017 0.000 0.214 85 L C 1.922 178.814 176.870 0.037 0.000 1.076 85 L CA 3.081 57.934 54.840 0.022 0.000 0.758 85 L CB -0.273 41.797 42.059 0.018 0.000 0.890 85 L HN -0.888 7.286 8.230 -0.002 0.055 0.433 86 I N -1.917 118.686 120.570 0.054 0.000 2.315 86 I HA -0.527 3.658 4.170 0.025 0.000 0.248 86 I C 1.059 177.164 176.117 -0.019 0.000 1.117 86 I CA 2.912 64.237 61.300 0.042 0.000 1.404 86 I CB -0.037 38.039 38.000 0.127 0.000 1.071 86 I HN -0.577 7.671 8.210 0.073 0.006 0.419 87 S N -1.355 114.340 115.700 -0.008 0.000 2.474 87 S HA -0.392 4.038 4.470 -0.067 0.000 0.235 87 S C 1.326 175.905 174.600 -0.035 0.000 0.997 87 S CA 2.754 60.932 58.200 -0.037 0.000 0.949 87 S CB -0.295 62.892 63.200 -0.022 0.000 0.766 87 S HN -0.170 8.063 8.310 0.016 0.086 0.517 88 N N 2.268 120.962 118.700 -0.010 0.000 2.300 88 N HA -0.151 4.579 4.740 -0.016 0.000 0.179 88 N C 1.837 177.367 175.510 0.033 0.000 1.016 88 N CA 2.427 55.477 53.050 0.001 0.000 0.876 88 N CB -0.311 38.183 38.487 0.011 0.000 0.979 88 N HN -0.111 8.072 8.380 0.002 0.197 0.432 89 I N 0.011 120.615 120.570 0.057 0.000 2.286 89 I HA -0.480 3.991 4.170 0.502 0.000 0.248 89 I C 1.783 177.895 176.117 -0.008 0.000 1.115 89 I CA 3.815 65.192 61.300 0.129 0.000 1.392 89 I CB -0.377 37.593 38.000 -0.050 0.000 1.065 89 I HN -0.374 7.721 8.210 0.021 0.127 0.418 90 N N -0.975 117.661 118.700 -0.107 0.000 2.244 90 N HA -0.268 4.347 4.740 -0.209 0.000 0.183 90 N C 2.042 177.506 175.510 -0.076 0.000 1.016 90 N CA 3.366 56.327 53.050 -0.149 0.000 0.866 90 N CB 0.099 38.485 38.487 -0.168 0.000 0.980 90 N HN -0.612 7.602 8.380 -0.106 0.103 0.430 91 V N -0.182 119.703 119.914 -0.048 0.000 2.719 91 V HA -0.311 3.784 4.120 -0.042 0.000 0.252 91 V C 1.373 177.443 176.094 -0.040 0.000 1.065 91 V CA 3.017 65.292 62.300 -0.041 0.000 1.086 91 V CB -0.357 31.442 31.823 -0.039 0.000 0.700 91 V HN -0.628 7.388 8.190 -0.041 0.149 0.467 92 I N -0.517 120.035 120.570 -0.029 0.000 2.852 92 I HA -0.234 3.884 4.170 -0.087 0.000 0.264 92 I C 1.348 177.476 176.117 0.018 0.000 1.179 92 I CA 3.526 64.794 61.300 -0.054 0.000 1.480 92 I CB -0.169 37.698 38.000 -0.221 0.000 1.111 92 I HN -0.418 7.648 8.210 0.001 0.145 0.441 93 V N -0.559 119.374 119.914 0.032 0.000 2.719 93 V HA -0.274 3.882 4.120 0.060 0.000 0.252 93 V C 1.145 177.243 176.094 0.007 0.000 1.065 93 V CA 2.828 65.143 62.300 0.026 0.000 1.086 93 V CB -1.307 30.504 31.823 -0.021 0.000 0.700 93 V HN -0.331 7.774 8.190 0.013 0.093 0.467 94 L N -0.473 120.742 121.223 -0.013 0.000 2.109 94 L HA -0.269 4.067 4.340 -0.006 0.000 0.207 94 L C 1.925 178.790 176.870 -0.009 0.000 1.086 94 L CA 3.281 58.114 54.840 -0.013 0.000 0.760 94 L CB -0.018 42.027 42.059 -0.024 0.000 0.910 94 L HN -0.585 7.612 8.230 -0.024 0.019 0.437 95 E N -2.193 117.998 120.200 -0.016 0.000 2.208 95 E HA -0.268 4.073 4.350 -0.016 0.000 0.193 95 E C 1.959 178.554 176.600 -0.007 0.000 0.988 95 E CA 2.346 58.736 56.400 -0.018 0.000 0.828 95 E CB 0.414 30.093 29.700 -0.036 0.000 0.763 95 E HN -0.475 7.788 8.360 -0.021 0.085 0.478 96 L N -2.211 119.014 121.223 0.004 0.000 2.027 96 L HA -0.257 4.090 4.340 0.013 0.000 0.206 96 L C 0.959 177.841 176.870 0.020 0.000 1.074 96 L CA 2.546 57.397 54.840 0.019 0.000 0.745 96 L CB 0.653 42.738 42.059 0.042 0.000 0.898 96 L HN -0.294 7.821 8.230 0.005 0.119 0.433 97 K N -4.386 116.026 120.400 0.021 0.000 3.037 97 K HA 0.013 4.342 4.320 0.015 0.000 0.267 97 K C -0.844 175.766 176.600 0.018 0.000 2.485 97 K CA -0.033 56.266 56.287 0.020 0.000 1.453 97 K CB 1.417 33.934 32.500 0.029 0.000 2.739 97 K HN -0.499 7.763 8.250 0.020 0.000 0.418 98 G N 2.601 111.416 108.800 0.025 0.000 2.393 98 G HA2 -0.254 3.726 3.960 0.033 0.000 0.299 98 G HA3 -0.254 3.714 3.960 0.012 0.000 0.299 98 G C -0.766 174.146 174.900 0.019 0.000 0.990 98 G CA 0.641 45.754 45.100 0.022 0.000 1.118 98 G HN 0.011 8.322 8.290 0.035 0.000 0.513 99 S N -0.692 115.022 115.700 0.023 0.000 2.654 99 S HA 0.096 4.575 4.470 0.014 0.000 0.283 99 S C 0.428 175.041 174.600 0.022 0.000 1.180 99 S CA -0.390 57.821 58.200 0.018 0.000 1.021 99 S CB 1.641 64.850 63.200 0.016 0.000 1.018 99 S HN -0.522 7.805 8.310 0.028 0.000 0.532 100 E N 3.987 124.198 120.200 0.017 0.000 1.976 100 E HA -0.273 4.087 4.350 0.017 0.000 0.297 100 E C -1.209 175.407 176.600 0.027 0.000 0.595 100 E CA 1.614 58.025 56.400 0.018 0.000 1.082 100 E CB -0.887 28.821 29.700 0.013 0.000 0.708 100 E HN 0.356 8.724 8.360 0.013 0.000 0.384 101 T N 3.325 117.903 114.554 0.040 0.000 3.422 101 T HA 0.140 4.518 4.350 0.047 0.000 0.327 101 T C -0.656 174.100 174.700 0.094 0.000 0.840 101 T CA -0.206 61.932 62.100 0.063 0.000 1.126 101 T CB 1.512 70.423 68.868 0.071 0.000 1.008 101 T HN -0.183 8.080 8.240 0.038 0.000 0.485 102 T N 3.500 118.098 114.554 0.072 0.000 2.933 102 T HA -0.070 4.303 4.350 0.039 0.000 0.263 102 T C -0.633 174.149 174.700 0.137 0.000 0.925 102 T CA 0.400 62.539 62.100 0.066 0.000 1.156 102 T CB -0.791 68.102 68.868 0.041 0.000 0.916 102 T HN 0.034 8.306 8.240 0.053 0.000 0.601 103 F N 9.056 128.984 119.950 -0.037 0.000 2.646 103 F HA 0.306 4.806 4.527 -0.045 0.000 0.364 103 F C -1.616 174.149 175.800 -0.058 0.000 1.137 103 F CA -1.337 56.632 58.000 -0.052 0.000 1.085 103 F CB 1.540 40.497 39.000 -0.072 0.000 1.331 103 F HN -0.439 7.910 8.300 0.081 0.000 0.472 104 M N 4.665 124.135 119.600 -0.216 0.000 2.260 104 M HA -0.106 4.170 4.480 -0.340 0.000 0.348 104 M C -0.480 175.417 176.300 -0.672 0.000 1.342 104 M CA -0.209 54.881 55.300 -0.350 0.000 1.040 104 M CB 0.188 32.707 32.600 -0.135 0.000 1.810 104 M HN -0.119 8.171 8.290 -0.000 0.000 0.453 105 c N 5.780 123.927 118.600 -0.756 0.000 2.625 105 c HA -0.197 3.767 4.570 -1.009 0.000 0.398 105 c C 0.370 173.867 174.090 -0.989 0.000 1.405 105 c CA 0.922 56.704 56.329 -0.912 0.000 1.398 105 c CB -2.297 39.762 42.510 -0.752 0.000 2.318 105 c HN 0.661 8.569 8.230 -0.536 0.000 0.623 106 E N 5.737 125.696 120.200 -0.400 0.000 1.858 106 E HA -0.006 4.184 4.350 -0.266 0.000 0.267 106 E C -1.125 175.293 176.600 -0.304 0.000 1.215 106 E CA -0.507 55.749 56.400 -0.240 0.000 0.952 106 E CB 0.281 30.024 29.700 0.071 0.000 1.058 106 E HN 0.148 8.503 8.360 -0.009 0.000 0.407 107 Y N 3.618 123.858 120.300 -0.100 0.000 2.310 107 Y HA -0.076 4.420 4.550 -0.089 0.000 0.326 107 Y C -0.290 175.399 175.900 -0.351 0.000 1.151 107 Y CA -0.482 57.483 58.100 -0.225 0.000 1.195 107 Y CB 0.721 38.946 38.460 -0.393 0.000 1.210 107 Y HN -0.435 7.492 8.280 -0.588 0.000 0.483 108 A N 2.765 125.530 122.820 -0.091 0.000 2.457 108 A HA 0.080 4.312 4.320 -0.146 0.000 0.305 108 A C -0.981 176.633 177.584 0.050 0.000 1.110 108 A CA 0.216 52.214 52.037 -0.066 0.000 0.616 108 A CB 1.270 20.252 19.000 -0.030 0.000 1.371 108 A HN 0.256 8.412 8.150 0.011 0.000 0.525 109 D N -2.588 117.852 120.400 0.066 0.000 3.081 109 D HA -0.255 4.418 4.640 0.055 0.000 0.213 109 D C -0.501 175.866 176.300 0.110 0.000 1.240 109 D CA 2.320 56.364 54.000 0.074 0.000 2.076 109 D CB -0.003 40.832 40.800 0.058 0.000 1.302 109 D HN 0.357 8.759 8.370 0.053 0.000 0.529 110 E N -4.076 116.232 120.200 0.180 0.000 2.369 110 E HA 0.121 4.585 4.350 0.189 0.000 0.279 110 E C -2.127 174.623 176.600 0.250 0.000 1.179 110 E CA -0.460 56.050 56.400 0.184 0.000 0.919 110 E CB 2.274 32.027 29.700 0.088 0.000 1.253 110 E HN -0.482 7.923 8.360 0.212 0.082 0.421 111 T N -0.961 113.653 114.554 0.100 0.000 2.726 111 T HA 0.004 4.327 4.350 -0.045 0.000 0.294 111 T C -0.687 174.009 174.700 -0.007 0.000 1.013 111 T CA -0.505 61.554 62.100 -0.068 0.000 0.996 111 T CB 0.473 69.170 68.868 -0.286 0.000 1.016 111 T HN 0.066 8.334 8.240 0.046 0.000 0.529 112 A N -0.262 122.536 122.820 -0.037 0.000 2.566 112 A HA 0.389 4.692 4.320 -0.028 0.000 0.292 112 A C -2.137 175.359 177.584 -0.146 0.000 1.112 112 A CA -1.361 50.661 52.037 -0.025 0.000 0.707 112 A CB 2.598 21.645 19.000 0.079 0.000 1.302 112 A HN -0.166 7.935 8.150 -0.083 0.000 0.409 113 T N -2.619 111.843 114.554 -0.153 0.000 2.990 113 T HA 0.157 4.252 4.350 -0.424 0.000 0.296 113 T C 0.897 175.383 174.700 -0.356 0.000 1.189 113 T CA -1.627 60.294 62.100 -0.299 0.000 0.938 113 T CB 1.851 70.602 68.868 -0.194 0.000 1.994 113 T HN 0.206 8.399 8.240 -0.080 0.000 0.584 114 I N -1.259 119.126 120.570 -0.309 0.000 3.059 114 I HA -0.041 4.213 4.170 0.140 0.000 0.270 114 I C 0.867 177.091 176.117 0.178 0.000 1.238 114 I CA 1.956 63.244 61.300 -0.020 0.000 1.478 114 I CB 0.019 37.987 38.000 -0.054 0.000 1.097 114 I HN 0.291 8.327 8.210 -0.289 0.000 0.455 115 V N -0.404 119.551 119.914 0.069 0.000 2.871 115 V HA -0.328 3.857 4.120 0.107 0.000 0.256 115 V C 1.606 177.763 176.094 0.106 0.000 1.082 115 V CA 3.413 65.763 62.300 0.085 0.000 1.105 115 V CB -0.832 31.010 31.823 0.031 0.000 0.713 115 V HN -0.491 7.655 8.190 -0.011 0.037 0.473 116 E N -0.006 120.269 120.200 0.124 0.000 2.112 116 E HA -0.266 4.109 4.350 0.042 0.000 0.190 116 E C 1.296 177.974 176.600 0.130 0.000 0.979 116 E CA 2.535 58.995 56.400 0.101 0.000 0.814 116 E CB -0.364 29.394 29.700 0.097 0.000 0.762 116 E HN -0.197 8.198 8.360 0.110 0.030 0.460 117 F N 0.925 120.977 119.950 0.171 0.000 2.186 117 F HA -0.310 4.190 4.527 -0.046 0.000 0.299 117 F C 1.080 176.915 175.800 0.059 0.000 1.090 117 F CA 3.113 61.169 58.000 0.095 0.000 1.307 117 F CB 0.185 39.270 39.000 0.143 0.000 1.019 117 F HN -0.875 7.761 8.300 0.561 0.000 0.489 118 L N -0.793 120.573 121.223 0.238 0.000 1.943 118 L HA -0.587 3.864 4.340 0.185 0.000 0.215 118 L C 1.684 178.545 176.870 -0.014 0.000 1.074 118 L CA 3.950 58.871 54.840 0.136 0.000 0.759 118 L CB -0.331 41.831 42.059 0.172 0.000 0.888 118 L HN -0.677 7.768 8.230 0.376 0.010 0.433 119 N N -3.564 115.134 118.700 -0.003 0.000 2.430 119 N HA -0.281 4.458 4.740 -0.003 0.000 0.186 119 N C 2.675 178.121 175.510 -0.107 0.000 1.032 119 N CA 2.261 55.294 53.050 -0.029 0.000 0.893 119 N CB -0.486 37.993 38.487 -0.014 0.000 0.957 119 N HN -0.552 7.850 8.380 0.037 0.000 0.442 120 R N 0.700 121.058 120.500 -0.238 0.000 2.070 120 R HA -0.234 3.916 4.340 -0.315 0.000 0.232 120 R C 2.212 178.236 176.300 -0.461 0.000 1.138 120 R CA 2.797 58.624 56.100 -0.455 0.000 0.936 120 R CB -0.388 29.456 30.300 -0.760 0.000 0.839 120 R HN -0.382 7.597 8.270 -0.217 0.161 0.429 121 W N -2.441 118.708 121.300 -0.252 0.000 2.523 121 W HA -0.127 4.482 4.660 -0.085 0.000 0.278 121 W C 2.456 178.955 176.519 -0.033 0.000 1.236 121 W CA 1.683 58.915 57.345 -0.189 0.000 1.306 121 W CB 0.276 29.490 29.460 -0.410 0.000 1.101 121 W HN -0.645 7.145 8.180 -0.650 0.000 0.577 122 I N -1.074 119.580 120.570 0.140 0.000 2.163 122 I HA -0.572 3.677 4.170 0.133 0.000 0.240 122 I C 1.505 177.691 176.117 0.115 0.000 1.081 122 I CA 4.286 65.657 61.300 0.118 0.000 1.353 122 I CB -0.144 37.901 38.000 0.075 0.000 1.054 122 I HN -0.418 7.821 8.210 0.048 0.000 0.407 123 T N 0.863 115.458 114.554 0.069 0.000 2.962 123 T HA -0.261 4.107 4.350 0.031 0.000 0.270 123 T C 1.682 176.423 174.700 0.068 0.000 1.088 123 T CA 3.305 65.428 62.100 0.038 0.000 1.127 123 T CB -0.672 68.189 68.868 -0.012 0.000 0.883 123 T HN -0.440 7.713 8.240 0.034 0.107 0.493 124 F N 4.174 124.119 119.950 -0.009 0.000 2.095 124 F HA -0.322 4.200 4.527 -0.008 0.000 0.298 124 F C 1.270 177.114 175.800 0.073 0.000 1.104 124 F CA 3.855 61.883 58.000 0.046 0.000 1.232 124 F CB -0.291 38.837 39.000 0.213 0.000 0.987 124 F HN -0.611 7.688 8.300 0.248 0.149 0.475 125 C N -1.137 118.417 119.300 0.424 0.000 2.667 125 C HA -0.524 4.129 4.460 0.321 0.000 0.287 125 C C 1.533 176.569 174.990 0.078 0.000 1.256 125 C CA 5.926 65.099 59.018 0.259 0.000 1.738 125 C CB 0.279 28.140 27.740 0.202 0.000 2.113 125 C HN -0.530 7.972 8.230 0.453 0.000 0.470 126 Q N -2.163 117.675 119.800 0.063 0.000 2.325 126 Q HA -0.430 3.923 4.340 0.022 0.000 0.211 126 Q C 2.227 178.217 176.000 -0.016 0.000 0.988 126 Q CA 2.930 58.746 55.803 0.021 0.000 0.887 126 Q CB -0.558 28.193 28.738 0.023 0.000 0.915 126 Q HN -0.323 8.000 8.270 0.089 0.000 0.440 127 S N -0.524 115.146 115.700 -0.050 0.000 2.355 127 S HA -0.157 4.273 4.470 -0.066 0.000 0.216 127 S C 1.639 176.166 174.600 -0.122 0.000 1.037 127 S CA 2.329 60.473 58.200 -0.093 0.000 0.955 127 S CB 0.055 63.175 63.200 -0.133 0.000 0.877 127 S HN -0.479 7.754 8.310 -0.041 0.052 0.488 128 I N 1.815 122.266 120.570 -0.198 0.000 2.502 128 I HA -0.393 3.666 4.170 -0.184 0.000 0.258 128 I C 0.978 177.049 176.117 -0.077 0.000 1.172 128 I CA 2.944 64.134 61.300 -0.184 0.000 1.430 128 I CB 0.181 38.016 38.000 -0.276 0.000 1.086 128 I HN -0.563 7.485 8.210 -0.271 0.000 0.440 129 I N -2.928 117.615 120.570 -0.044 0.000 2.480 129 I HA -0.227 3.939 4.170 -0.006 0.000 0.251 129 I C 1.735 177.841 176.117 -0.018 0.000 1.124 129 I CA 1.457 62.749 61.300 -0.013 0.000 1.444 129 I CB -1.384 36.620 38.000 0.006 0.000 1.098 129 I HN -0.541 7.596 8.210 -0.047 0.045 0.428 130 S N -0.977 114.708 115.700 -0.026 0.000 2.474 130 S HA -0.169 4.292 4.470 -0.015 0.000 0.235 130 S C 1.335 175.918 174.600 -0.028 0.000 0.997 130 S CA 2.846 61.032 58.200 -0.023 0.000 0.949 130 S CB 0.118 63.302 63.200 -0.026 0.000 0.766 130 S HN -0.490 7.716 8.310 -0.033 0.084 0.517 131 T N -0.356 114.175 114.554 -0.038 0.000 3.044 131 T HA 0.009 4.340 4.350 -0.031 0.000 0.250 131 T C 0.840 175.524 174.700 -0.026 0.000 1.081 131 T CA 0.552 62.630 62.100 -0.037 0.000 1.040 131 T CB 0.243 69.080 68.868 -0.052 0.000 0.962 131 T HN -0.498 7.666 8.240 -0.046 0.048 0.506 132 L N 0.571 121.782 121.223 -0.021 0.000 2.017 132 L HA -0.201 4.133 4.340 -0.010 0.000 0.208 132 L C 0.439 177.305 176.870 -0.007 0.000 1.073 132 L CA 2.027 56.861 54.840 -0.010 0.000 0.745 132 L CB 0.461 42.518 42.059 -0.002 0.000 0.894 132 L HN -0.608 7.446 8.230 -0.023 0.163 0.432 133 T N 0.000 114.550 114.554 -0.007 0.000 3.816 133 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 133 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 133 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 133 T HN 0.000 8.235 8.240 -0.008 0.000 0.658