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 1yx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHIKIDDLTG RQVVSLVNEH LHSMTLMSPP ESIHALGLEK LRGPEITFWS DATA SEQUENCE AWEGDELAGC GALKELDTRH GEIKSMRTSA SHLRKGVAKQ VLQHIIEEAE DATA SEQUENCE KRGYERLSLE TGSMASFEPA RKLYESFGFQ YCEPFADYGE DPNSVFMTKK DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.553 4.480 0.121 0.000 0.227 1 M C 0.000 176.425 176.300 0.209 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 H N -0.263 118.886 119.070 0.131 0.000 3.278 2 H HA 0.072 4.716 4.556 0.147 0.000 0.326 2 H C -2.992 172.440 175.328 0.173 0.000 1.113 2 H CA 0.314 56.453 56.048 0.152 0.000 1.553 2 H CB 2.293 32.143 29.762 0.146 0.000 1.997 2 H HN -0.307 8.119 8.280 0.242 0.000 0.456 3 I N 5.536 126.199 120.570 0.155 0.000 2.474 3 I HA 0.578 4.990 4.170 0.163 -0.144 0.294 3 I C -0.919 175.228 176.117 0.050 0.000 1.005 3 I CA -2.051 59.260 61.300 0.018 0.000 1.113 3 I CB 2.375 40.134 38.000 -0.401 0.000 1.289 3 I HN 0.278 8.507 8.210 0.033 0.000 0.436 4 K N 4.674 125.187 120.400 0.189 0.000 2.349 4 K HA 0.385 4.782 4.320 0.129 0.000 0.243 4 K C -1.765 174.867 176.600 0.054 0.000 1.058 4 K CA -2.635 53.759 56.287 0.178 0.000 0.871 4 K CB 4.251 36.915 32.500 0.273 0.000 1.337 4 K HN 0.362 8.653 8.250 0.255 0.112 0.469 5 I N 0.177 120.719 120.570 -0.046 0.000 2.354 5 I HA 0.231 4.316 4.170 -0.378 -0.142 0.286 5 I C -1.227 174.829 176.117 -0.101 0.000 1.007 5 I CA -0.754 60.395 61.300 -0.250 0.000 1.167 5 I CB 0.809 38.554 38.000 -0.424 0.000 1.320 5 I HN 0.268 8.476 8.210 -0.003 0.000 0.458 6 D N 8.139 128.507 120.400 -0.052 0.000 2.192 6 D HA 0.087 4.729 4.640 0.003 0.000 0.246 6 D C -1.841 174.438 176.300 -0.036 0.000 1.042 6 D CA -1.199 52.797 54.000 -0.007 0.000 0.847 6 D CB 2.947 43.771 40.800 0.040 0.000 1.186 6 D HN -0.086 8.254 8.370 -0.050 0.000 0.461 7 D N 4.190 124.570 120.400 -0.033 0.000 2.454 7 D HA 0.259 4.903 4.640 0.006 0.000 0.247 7 D C -0.251 176.036 176.300 -0.022 0.000 1.129 7 D CA -1.233 52.756 54.000 -0.020 0.000 0.877 7 D CB 1.137 41.921 40.800 -0.026 0.000 1.082 7 D HN 0.294 8.647 8.370 -0.027 0.000 0.537 8 L N 2.198 123.402 121.223 -0.033 0.000 3.760 8 L HA -0.322 3.975 4.340 -0.071 0.000 0.604 8 L C -1.373 175.474 176.870 -0.038 0.000 1.108 8 L CA 1.524 56.340 54.840 -0.040 0.000 0.941 8 L CB -0.939 41.115 42.059 -0.009 0.000 1.244 8 L HN 0.669 8.879 8.230 -0.033 0.000 0.789 9 T N 1.666 116.189 114.554 -0.053 0.000 3.087 9 T HA 0.111 4.450 4.350 -0.019 0.000 0.351 9 T C -2.058 172.636 174.700 -0.010 0.000 1.520 9 T CA 0.049 62.136 62.100 -0.022 0.000 1.111 9 T CB 2.228 71.092 68.868 -0.007 0.000 1.353 9 T HN -0.255 8.036 8.240 -0.093 -0.107 0.481 10 G N 2.728 111.535 108.800 0.012 0.000 3.439 10 G HA2 -0.174 3.825 3.960 0.066 0.000 0.686 10 G HA3 -0.174 3.837 3.960 0.086 0.000 0.686 10 G C -0.055 174.845 174.900 0.000 0.000 1.075 10 G CA -0.559 44.567 45.100 0.043 0.000 0.926 10 G HN -0.110 8.185 8.290 0.007 0.000 0.485 11 R N 3.101 123.610 120.500 0.016 0.000 2.062 11 R HA -0.416 3.921 4.340 -0.005 0.000 0.231 11 R C 1.670 177.969 176.300 -0.001 0.000 1.136 11 R CA 3.580 59.684 56.100 0.008 0.000 0.948 11 R CB 0.103 30.417 30.300 0.023 0.000 0.845 11 R HN 0.520 8.809 8.270 0.032 0.000 0.430 12 Q N -1.820 117.988 119.800 0.013 0.000 2.170 12 Q HA -0.265 4.090 4.340 0.025 0.000 0.203 12 Q C 2.088 178.007 176.000 -0.136 0.000 0.976 12 Q CA 3.536 59.328 55.803 -0.017 0.000 0.858 12 Q CB -0.585 28.164 28.738 0.018 0.000 0.907 12 Q HN 0.353 8.647 8.270 0.039 0.000 0.433 13 V N -1.508 118.329 119.914 -0.128 0.000 2.323 13 V HA -0.385 3.532 4.120 -0.338 0.000 0.244 13 V C 1.666 177.613 176.094 -0.246 0.000 1.041 13 V CA 3.274 65.428 62.300 -0.243 0.000 1.025 13 V CB -0.737 30.959 31.823 -0.210 0.000 0.656 13 V HN -0.481 7.585 8.190 -0.045 0.097 0.451 14 V N 0.758 120.567 119.914 -0.175 0.000 2.427 14 V HA -0.602 3.365 4.120 -0.255 0.000 0.248 14 V C 2.033 178.062 176.094 -0.109 0.000 1.051 14 V CA 4.495 66.695 62.300 -0.168 0.000 1.048 14 V CB -0.405 31.352 31.823 -0.110 0.000 0.666 14 V HN 0.680 8.667 8.190 -0.119 0.132 0.456 15 S N 0.464 116.125 115.700 -0.065 0.000 2.368 15 S HA -0.403 4.078 4.470 0.018 0.000 0.225 15 S C 1.576 176.174 174.600 -0.004 0.000 1.030 15 S CA 3.930 62.135 58.200 0.007 0.000 0.999 15 S CB -0.017 63.232 63.200 0.083 0.000 0.844 15 S HN 0.544 8.687 8.310 -0.061 0.130 0.459 16 L N 2.446 123.578 121.223 -0.151 0.000 2.046 16 L HA -0.271 3.954 4.340 -0.191 0.000 0.208 16 L C 1.270 178.069 176.870 -0.118 0.000 1.077 16 L CA 3.172 57.868 54.840 -0.240 0.000 0.747 16 L CB 0.199 41.990 42.059 -0.447 0.000 0.896 16 L HN -0.384 7.616 8.230 -0.209 0.104 0.432 17 V N -3.288 116.544 119.914 -0.136 0.000 2.759 17 V HA -0.500 3.614 4.120 -0.010 0.000 0.256 17 V C 0.991 177.073 176.094 -0.019 0.000 1.080 17 V CA 3.485 65.743 62.300 -0.069 0.000 1.101 17 V CB -0.361 31.343 31.823 -0.198 0.000 0.698 17 V HN -0.195 7.810 8.190 -0.191 0.070 0.477 18 N N -2.247 116.432 118.700 -0.036 0.000 2.178 18 N HA 0.037 4.771 4.740 -0.011 0.000 0.189 18 N C -0.533 174.942 175.510 -0.059 0.000 1.048 18 N CA 2.149 55.186 53.050 -0.022 0.000 0.855 18 N CB 1.807 40.293 38.487 -0.003 0.000 1.028 18 N HN -0.422 7.761 8.380 -0.051 0.167 0.441 19 E N -3.901 116.285 120.200 -0.025 0.000 2.846 19 E HA 0.143 4.439 4.350 -0.090 0.000 0.363 19 E C -1.940 174.721 176.600 0.102 0.000 0.933 19 E CA -0.044 56.320 56.400 -0.060 0.000 0.766 19 E CB 0.278 29.803 29.700 -0.293 0.000 1.404 19 E HN 0.121 8.392 8.360 0.028 0.106 0.408 20 H N 6.515 125.569 119.070 -0.028 0.000 2.337 20 H HA 0.068 4.625 4.556 0.002 0.000 0.311 20 H C 0.457 175.796 175.328 0.018 0.000 1.054 20 H CA 2.573 58.617 56.048 -0.007 0.000 1.385 20 H CB 0.258 30.003 29.762 -0.029 0.000 1.437 20 H HN 0.657 9.021 8.280 0.141 0.000 0.553 21 L N -1.521 119.758 121.223 0.093 0.000 2.034 21 L HA -0.083 4.247 4.340 -0.016 0.000 0.203 21 L C -0.131 176.804 176.870 0.108 0.000 1.074 21 L CA 0.971 55.835 54.840 0.040 0.000 0.748 21 L CB 0.300 42.373 42.059 0.025 0.000 0.905 21 L HN -0.299 8.004 8.230 0.122 0.000 0.439 22 H N -1.976 117.093 119.070 -0.002 0.000 2.604 22 H HA -0.378 4.178 4.556 0.000 0.000 0.321 22 H C -0.981 174.337 175.328 -0.016 0.000 1.132 22 H CA -0.670 55.375 56.048 -0.005 0.000 1.129 22 H CB -0.815 28.946 29.762 -0.001 0.000 1.526 22 H HN 0.116 8.457 8.280 0.102 0.000 0.415 23 S N -0.469 115.299 115.700 0.113 0.000 2.560 23 S HA -0.158 4.322 4.470 0.017 0.000 0.276 23 S C 0.296 174.906 174.600 0.018 0.000 1.350 23 S CA 0.344 58.568 58.200 0.039 0.000 1.024 23 S CB 0.969 64.181 63.200 0.021 0.000 0.864 23 S HN -0.252 8.117 8.310 0.099 0.000 0.536 24 M N 0.275 119.867 119.600 -0.014 0.000 2.247 24 M HA 0.133 4.581 4.480 -0.052 0.000 0.326 24 M C -0.997 175.294 176.300 -0.015 0.000 1.134 24 M CA 0.021 55.303 55.300 -0.030 0.000 1.136 24 M CB 0.712 33.291 32.600 -0.035 0.000 1.454 24 M HN -0.058 8.224 8.290 -0.014 0.000 0.467 25 T N -0.820 113.722 114.554 -0.019 0.000 2.859 25 T HA 0.343 4.687 4.350 -0.011 0.000 0.281 25 T C -0.376 174.315 174.700 -0.015 0.000 1.005 25 T CA -0.418 61.673 62.100 -0.014 0.000 1.025 25 T CB 0.800 69.662 68.868 -0.010 0.000 0.977 25 T HN 0.138 8.361 8.240 -0.029 0.000 0.458 26 L N 0.615 121.830 121.223 -0.013 0.000 2.808 26 L HA 0.468 4.800 4.340 -0.013 0.000 0.246 26 L C -0.618 176.246 176.870 -0.011 0.000 1.153 26 L CA 0.179 55.012 54.840 -0.012 0.000 0.956 26 L CB -0.082 41.971 42.059 -0.010 0.000 1.270 26 L HN 0.210 8.432 8.230 -0.013 0.000 0.528 27 M N 1.251 120.843 119.600 -0.012 0.000 2.298 27 M HA 0.106 4.580 4.480 -0.010 0.000 0.255 27 M C -2.017 174.275 176.300 -0.012 0.000 1.021 27 M CA -0.348 54.946 55.300 -0.011 0.000 0.968 27 M CB 1.721 34.314 32.600 -0.012 0.000 2.037 27 M HN -0.567 7.659 8.290 -0.013 0.056 0.478 28 S N 4.919 120.614 115.700 -0.009 0.000 2.620 28 S HA 0.474 4.938 4.470 -0.010 0.000 0.244 28 S C -2.476 172.122 174.600 -0.004 0.000 1.192 28 S CA -1.086 57.110 58.200 -0.007 0.000 1.148 28 S CB 0.672 63.869 63.200 -0.005 0.000 1.106 28 S HN -0.280 8.025 8.310 -0.008 0.000 0.474 29 P HA 0.391 4.810 4.420 -0.001 0.000 0.277 29 P C -2.313 174.988 177.300 0.003 0.000 1.240 29 P CA -1.514 61.585 63.100 -0.002 0.000 0.798 29 P CB -0.251 31.447 31.700 -0.003 0.000 0.979 30 P HA 0.125 4.551 4.420 0.010 0.000 0.281 30 P C -1.188 176.119 177.300 0.011 0.000 1.286 30 P CA -0.003 63.102 63.100 0.008 0.000 0.772 30 P CB 0.594 32.298 31.700 0.006 0.000 0.862 31 E N 3.759 123.969 120.200 0.017 0.000 2.512 31 E HA 0.000 4.361 4.350 0.019 0.000 0.281 31 E C -0.939 175.679 176.600 0.030 0.000 1.098 31 E CA 0.509 56.920 56.400 0.020 0.000 2.055 31 E CB 0.882 30.590 29.700 0.014 0.000 2.653 31 E HN 0.787 9.159 8.360 0.020 0.000 1.080 32 S N -0.310 115.410 115.700 0.033 0.000 2.397 32 S HA 0.178 4.684 4.470 0.060 0.000 0.190 32 S C -0.583 174.050 174.600 0.055 0.000 1.100 32 S CA 0.295 58.524 58.200 0.049 0.000 1.150 32 S CB 0.183 63.409 63.200 0.044 0.000 1.302 32 S HN -0.094 8.232 8.310 0.025 0.000 0.417 33 I N 1.820 122.434 120.570 0.074 0.000 3.626 33 I HA 0.266 4.472 4.170 0.061 0.000 0.345 33 I C -1.433 174.782 176.117 0.162 0.000 1.502 33 I CA -0.054 61.294 61.300 0.080 0.000 1.135 33 I CB 0.078 38.108 38.000 0.049 0.000 1.456 33 I HN -0.079 8.176 8.210 0.076 0.000 0.460 34 H N 1.891 120.974 119.070 0.022 0.000 2.838 34 H HA 0.130 4.703 4.556 0.029 0.000 0.234 34 H C -2.172 173.175 175.328 0.032 0.000 1.397 34 H CA 0.307 56.371 56.048 0.026 0.000 1.470 34 H CB 0.269 30.044 29.762 0.022 0.000 1.974 34 H HN -0.197 8.090 8.280 0.133 0.073 0.625 35 A N 2.504 125.289 122.820 -0.058 0.000 2.480 35 A HA 0.205 4.409 4.320 -0.194 0.000 0.289 35 A C -1.730 175.844 177.584 -0.016 0.000 1.044 35 A CA 0.219 52.206 52.037 -0.084 0.000 0.761 35 A CB 1.371 20.364 19.000 -0.010 0.000 1.289 35 A HN -0.075 8.089 8.150 0.023 0.000 0.401 36 L N 2.361 123.564 121.223 -0.033 0.000 2.511 36 L HA 0.266 4.634 4.340 0.047 0.000 0.173 36 L C -0.994 175.879 176.870 0.006 0.000 1.160 36 L CA 0.727 55.574 54.840 0.012 0.000 0.964 36 L CB 2.076 44.143 42.059 0.012 0.000 1.892 36 L HN 0.090 8.271 8.230 -0.082 0.000 0.497 37 G N -1.935 106.852 108.800 -0.021 0.000 2.511 37 G HA2 -0.175 3.761 3.960 -0.041 0.000 0.230 37 G HA3 -0.175 3.773 3.960 -0.020 0.000 0.230 37 G C -0.460 174.438 174.900 -0.005 0.000 1.264 37 G CA -0.276 44.810 45.100 -0.023 0.000 0.866 37 G HN -0.305 7.963 8.290 -0.037 0.000 0.523 38 L N -0.617 120.602 121.223 -0.008 0.000 1.989 38 L HA -0.165 4.190 4.340 0.025 0.000 0.211 38 L C 1.312 178.192 176.870 0.016 0.000 1.071 38 L CA 2.157 57.004 54.840 0.012 0.000 0.749 38 L CB 0.277 42.343 42.059 0.013 0.000 0.890 38 L HN -0.121 8.093 8.230 -0.027 0.000 0.431 39 E N -3.321 116.881 120.200 0.004 0.000 2.594 39 E HA -0.056 4.304 4.350 0.016 0.000 0.300 39 E C -0.612 175.989 176.600 0.002 0.000 1.568 39 E CA 0.138 56.542 56.400 0.007 0.000 1.811 39 E CB -1.623 28.078 29.700 0.002 0.000 1.458 39 E HN 0.274 8.630 8.360 -0.007 0.000 0.470 40 K N 0.032 120.436 120.400 0.008 0.000 2.641 40 K HA 0.124 4.441 4.320 -0.005 0.000 0.222 40 K C 1.103 177.711 176.600 0.013 0.000 1.474 40 K CA 0.777 57.064 56.287 0.000 0.000 0.873 40 K CB 1.250 33.741 32.500 -0.016 0.000 1.817 40 K HN -0.167 8.015 8.250 0.018 0.079 0.419 41 L N -0.915 120.325 121.223 0.027 0.000 2.093 41 L HA -0.201 4.139 4.340 0.001 0.000 0.208 41 L C 1.816 178.733 176.870 0.079 0.000 1.085 41 L CA 2.340 57.206 54.840 0.043 0.000 0.755 41 L CB 0.483 42.593 42.059 0.086 0.000 0.904 41 L HN -0.354 7.896 8.230 0.032 0.000 0.435 42 R N -0.988 119.557 120.500 0.075 0.000 4.496 42 R HA -0.011 4.383 4.340 0.090 0.000 0.211 42 R C -0.610 175.718 176.300 0.046 0.000 1.738 42 R CA -0.217 55.924 56.100 0.069 0.000 1.528 42 R CB -1.859 28.476 30.300 0.059 0.000 1.414 42 R HN -0.658 7.644 8.270 0.063 0.005 0.812 43 G N -0.539 108.288 108.800 0.044 0.000 2.921 43 G HA2 0.456 4.433 3.960 0.029 0.000 0.291 43 G HA3 0.456 4.432 3.960 0.027 0.000 0.291 43 G C -3.016 171.904 174.900 0.033 0.000 1.370 43 G CA -1.403 43.717 45.100 0.032 0.000 0.847 43 G HN -0.488 7.774 8.290 0.051 0.058 0.532 44 P HA 0.159 4.596 4.420 0.028 0.000 0.277 44 P C -1.144 176.177 177.300 0.034 0.000 1.276 44 P CA -0.502 62.615 63.100 0.029 0.000 0.788 44 P CB 0.957 32.671 31.700 0.024 0.000 1.114 45 E N -5.774 114.448 120.200 0.037 0.000 2.202 45 E HA -0.427 3.952 4.350 0.049 0.000 0.214 45 E C -1.790 174.845 176.600 0.059 0.000 1.303 45 E CA 1.016 57.446 56.400 0.049 0.000 0.714 45 E CB -2.483 27.247 29.700 0.050 0.000 1.130 45 E HN 0.132 8.511 8.360 0.032 0.000 0.356 46 I N -1.887 118.713 120.570 0.051 0.000 2.582 46 I HA 0.233 4.445 4.170 0.071 0.000 0.292 46 I C -0.779 175.361 176.117 0.039 0.000 1.066 46 I CA -1.737 59.595 61.300 0.053 0.000 1.053 46 I CB 2.622 40.646 38.000 0.040 0.000 1.241 46 I HN -0.379 7.859 8.210 0.040 -0.004 0.421 47 T N 6.329 120.915 114.554 0.053 0.000 2.921 47 T HA 0.289 4.566 4.350 -0.122 0.000 0.297 47 T C -1.975 172.694 174.700 -0.052 0.000 1.013 47 T CA -0.341 61.694 62.100 -0.107 0.000 0.990 47 T CB 3.033 71.722 68.868 -0.298 0.000 1.023 47 T HN 0.059 8.372 8.240 0.121 0.000 0.447 48 F N 5.902 125.737 119.950 -0.191 0.000 2.411 48 F HA 0.450 5.222 4.527 0.199 -0.126 0.352 48 F C -1.879 173.845 175.800 -0.126 0.000 1.123 48 F CA -1.278 56.712 58.000 -0.016 0.000 1.044 48 F CB 3.076 42.058 39.000 -0.030 0.000 1.135 48 F HN 0.234 8.521 8.300 -0.021 0.000 0.461 49 W N 6.500 127.949 121.300 0.247 0.000 2.390 49 W HA 0.311 5.155 4.660 0.089 -0.131 0.312 49 W C -0.887 175.683 176.519 0.085 0.000 1.123 49 W CA -1.060 56.350 57.345 0.107 0.000 1.202 49 W CB 2.582 32.059 29.460 0.029 0.000 1.251 49 W HN 1.180 9.708 8.180 0.751 0.102 0.511 50 S N 1.469 117.258 115.700 0.148 0.000 2.651 50 S HA 0.339 4.751 4.470 -0.098 0.000 0.291 50 S C -1.137 173.386 174.600 -0.129 0.000 1.141 50 S CA -0.634 57.531 58.200 -0.059 0.000 1.027 50 S CB 1.804 64.976 63.200 -0.047 0.000 1.043 50 S HN 1.143 9.396 8.310 0.125 0.132 0.530 51 A N 1.011 123.594 122.820 -0.396 0.000 2.357 51 A HA 0.563 5.012 4.320 -0.025 -0.144 0.295 51 A C -2.330 175.018 177.584 -0.394 0.000 1.121 51 A CA -0.959 50.941 52.037 -0.229 0.000 0.742 51 A CB 2.448 21.379 19.000 -0.115 0.000 1.181 51 A HN 1.129 8.827 8.150 -0.602 0.090 0.454 52 W N 2.808 124.132 121.300 0.041 0.000 2.411 52 W HA 0.239 4.987 4.660 -0.004 -0.090 0.317 52 W C -0.684 175.854 176.519 0.032 0.000 1.030 52 W CA -1.346 56.006 57.345 0.012 0.000 1.239 52 W CB 1.877 31.321 29.460 -0.027 0.000 1.304 52 W HN 0.999 9.398 8.180 0.365 0.000 0.437 53 E N 5.188 125.498 120.200 0.182 0.000 2.561 53 E HA 0.159 4.599 4.350 0.150 0.000 0.225 53 E C -0.563 176.103 176.600 0.111 0.000 1.035 53 E CA -1.340 55.137 56.400 0.130 0.000 0.904 53 E CB -0.488 29.259 29.700 0.079 0.000 1.291 53 E HN 0.006 8.448 8.360 0.137 0.000 0.444 54 G N 4.749 113.613 108.800 0.108 0.000 2.456 54 G HA2 -0.119 3.870 3.960 0.049 0.000 0.204 54 G HA3 -0.119 3.880 3.960 0.065 0.000 0.204 54 G C -0.449 174.483 174.900 0.052 0.000 1.193 54 G CA -0.360 44.781 45.100 0.067 0.000 1.220 54 G HN -0.475 7.886 8.290 0.119 0.000 0.565 55 D N 2.759 123.188 120.400 0.049 0.000 2.367 55 D HA 0.199 4.832 4.640 -0.012 0.000 0.207 55 D C -0.264 176.085 176.300 0.082 0.000 1.034 55 D CA 0.566 54.583 54.000 0.028 0.000 0.861 55 D CB 0.650 41.458 40.800 0.013 0.000 0.943 55 D HN 0.316 8.717 8.370 0.051 0.000 0.515 56 E N -0.498 119.783 120.200 0.136 0.000 2.281 56 E HA 0.173 4.653 4.350 0.216 0.000 0.262 56 E C -1.397 175.379 176.600 0.294 0.000 0.933 56 E CA -1.088 55.428 56.400 0.193 0.000 0.809 56 E CB 2.943 32.710 29.700 0.113 0.000 1.242 56 E HN -0.248 8.143 8.360 0.117 0.040 0.418 57 L N -1.256 120.132 121.223 0.276 0.000 2.456 57 L HA -0.035 4.308 4.340 0.005 0.000 0.272 57 L C -1.257 175.524 176.870 -0.148 0.000 1.189 57 L CA 1.058 55.844 54.840 -0.091 0.000 0.846 57 L CB -0.186 41.537 42.059 -0.560 0.000 1.111 57 L HN 0.118 8.497 8.230 0.248 0.000 0.475 58 A N 3.036 125.714 122.820 -0.238 0.000 2.035 58 A HA 0.165 4.436 4.320 -0.081 0.000 0.208 58 A C -0.633 176.831 177.584 -0.199 0.000 1.206 58 A CA 0.602 52.555 52.037 -0.141 0.000 0.773 58 A CB 2.110 21.074 19.000 -0.060 0.000 0.878 58 A HN 1.209 8.997 8.150 -0.396 0.124 0.469 59 G N -4.155 104.453 108.800 -0.321 0.000 2.333 59 G HA2 0.013 3.804 3.960 -0.282 0.000 0.288 59 G HA3 0.013 3.866 3.960 -0.178 0.000 0.288 59 G C -3.749 170.972 174.900 -0.298 0.000 1.286 59 G CA 0.021 44.958 45.100 -0.270 0.000 0.865 59 G HN -0.239 7.763 8.290 -0.480 0.000 0.506 60 C N -1.118 118.095 119.300 -0.145 0.000 3.336 60 C HA 0.916 5.429 4.460 -0.059 -0.089 0.352 60 C C -1.691 173.402 174.990 0.172 0.000 1.567 60 C CA -2.390 56.623 59.018 -0.008 0.000 1.328 60 C CB 3.208 30.903 27.740 -0.074 0.000 1.922 60 C HN 0.353 8.526 8.230 -0.095 0.000 0.439 61 G N -3.112 105.934 108.800 0.411 0.000 2.556 61 G HA2 0.138 4.189 3.960 0.151 0.000 0.294 61 G HA3 0.138 4.173 3.960 0.125 0.000 0.294 61 G C -3.491 171.406 174.900 -0.005 0.000 1.516 61 G CA 0.426 45.653 45.100 0.211 0.000 0.824 61 G HN -0.105 8.597 8.290 0.687 0.000 0.535 62 A N 1.179 123.815 122.820 -0.307 0.000 2.337 62 A HA 0.858 4.989 4.320 -0.529 -0.128 0.331 62 A C -2.212 175.310 177.584 -0.103 0.000 1.137 62 A CA -2.282 49.477 52.037 -0.464 0.000 0.807 62 A CB 3.371 21.939 19.000 -0.721 0.000 1.250 62 A HN 0.236 8.268 8.150 -0.197 0.000 0.468 63 L N 0.205 121.459 121.223 0.051 0.000 2.588 63 L HA 0.524 4.987 4.340 -0.045 -0.150 0.263 63 L C -2.516 174.436 176.870 0.137 0.000 0.935 63 L CA 0.340 55.191 54.840 0.018 0.000 0.891 63 L CB 3.773 45.656 42.059 -0.294 0.000 1.318 63 L HN -0.182 8.131 8.230 0.138 0.000 0.409 64 K N 4.725 125.171 120.400 0.077 0.000 2.378 64 K HA 0.433 4.841 4.320 0.147 0.000 0.252 64 K C -1.209 175.464 176.600 0.122 0.000 0.931 64 K CA -1.703 54.649 56.287 0.109 0.000 0.794 64 K CB 3.690 36.237 32.500 0.078 0.000 1.181 64 K HN -0.499 7.778 8.250 0.045 0.000 0.425 65 E N 3.302 123.586 120.200 0.140 0.000 2.413 65 E HA -0.244 4.234 4.350 0.213 0.000 0.263 65 E C -0.650 176.031 176.600 0.136 0.000 1.015 65 E CA 2.057 58.555 56.400 0.163 0.000 0.916 65 E CB 0.278 30.070 29.700 0.154 0.000 0.947 65 E HN 0.432 8.877 8.360 0.141 0.000 0.440 66 L N 5.149 126.457 121.223 0.141 0.000 2.920 66 L HA 0.201 4.588 4.340 0.078 0.000 0.168 66 L C -0.440 176.438 176.870 0.014 0.000 1.141 66 L CA 1.162 56.056 54.840 0.091 0.000 0.859 66 L CB 1.869 44.019 42.059 0.152 0.000 1.398 66 L HN 0.279 8.616 8.230 0.179 0.000 0.517 67 D N -3.943 116.449 120.400 -0.013 0.000 2.687 67 D HA 0.318 4.911 4.640 -0.078 0.000 0.264 67 D C -0.643 175.549 176.300 -0.180 0.000 1.091 67 D CA -0.971 52.971 54.000 -0.096 0.000 1.123 67 D CB 1.484 42.210 40.800 -0.123 0.000 1.407 67 D HN -0.567 7.818 8.370 0.024 0.000 0.591 68 T N -1.509 112.934 114.554 -0.184 0.000 2.915 68 T HA -0.254 4.017 4.350 -0.132 0.000 0.269 68 T C 0.175 174.601 174.700 -0.456 0.000 1.071 68 T CA 2.476 64.453 62.100 -0.205 0.000 1.132 68 T CB 0.016 68.813 68.868 -0.119 0.000 0.878 68 T HN 0.108 8.261 8.240 -0.145 0.000 0.479 69 R N -3.007 117.165 120.500 -0.547 0.000 2.617 69 R HA 0.149 3.691 4.340 -1.330 0.000 0.432 69 R C -2.102 173.807 176.300 -0.653 0.000 1.018 69 R CA -0.764 54.878 56.100 -0.763 0.000 1.077 69 R CB -0.194 29.924 30.300 -0.303 0.000 1.394 69 R HN -0.387 7.655 8.270 -0.353 0.017 0.608 70 H N -0.411 118.195 119.070 -0.772 0.000 2.667 70 H HA 0.353 4.940 4.556 -0.188 -0.144 0.353 70 H C -1.480 173.838 175.328 -0.017 0.000 1.072 70 H CA -0.790 55.082 56.048 -0.294 0.000 1.214 70 H CB 3.963 33.602 29.762 -0.206 0.000 1.600 70 H HN -0.830 6.902 8.280 -0.739 0.105 0.527 71 G N 2.539 111.375 108.800 0.060 0.000 2.574 71 G HA2 0.472 4.616 3.960 0.307 0.000 0.299 71 G HA3 0.472 4.568 3.960 0.227 0.000 0.299 71 G C -2.923 172.025 174.900 0.080 0.000 1.298 71 G CA -0.984 44.242 45.100 0.210 0.000 0.952 71 G HN -0.177 7.933 8.290 -0.299 0.000 0.477 72 E N 0.636 120.904 120.200 0.112 0.000 2.331 72 E HA 0.545 5.130 4.350 0.091 -0.181 0.275 72 E C -2.071 174.551 176.600 0.036 0.000 0.895 72 E CA -1.484 54.984 56.400 0.115 0.000 0.753 72 E CB 4.745 34.593 29.700 0.246 0.000 1.216 72 E HN -0.148 8.277 8.360 0.108 0.000 0.434 73 I N 2.426 122.999 120.570 0.005 0.000 2.530 73 I HA 0.237 4.382 4.170 -0.042 0.000 0.297 73 I C -1.154 174.941 176.117 -0.036 0.000 1.011 73 I CA -1.352 59.932 61.300 -0.028 0.000 1.107 73 I CB 2.956 40.944 38.000 -0.020 0.000 1.285 73 I HN -0.212 8.001 8.210 0.004 0.000 0.436 74 K N 4.286 124.657 120.400 -0.048 0.000 3.200 74 K HA 0.337 4.776 4.320 -0.022 -0.133 0.179 74 K C -1.826 174.755 176.600 -0.031 0.000 1.153 74 K CA -0.795 55.472 56.287 -0.032 0.000 0.836 74 K CB 0.244 32.725 32.500 -0.030 0.000 1.051 74 K HN 0.193 8.400 8.250 -0.071 0.000 0.594 75 S N -0.468 115.222 115.700 -0.017 0.000 2.754 75 S HA 0.109 4.614 4.470 0.059 0.000 0.302 75 S C -1.830 172.780 174.600 0.017 0.000 0.922 75 S CA 0.887 59.097 58.200 0.017 0.000 0.822 75 S CB 1.702 64.887 63.200 -0.025 0.000 1.020 75 S HN 0.135 8.433 8.310 -0.019 0.000 0.475 76 M N 3.036 122.657 119.600 0.036 0.000 2.462 76 M HA 0.097 4.580 4.480 0.005 0.000 0.275 76 M C -2.232 174.064 176.300 -0.007 0.000 0.978 76 M CA 0.718 56.014 55.300 -0.007 0.000 0.852 76 M CB 3.331 35.885 32.600 -0.075 0.000 1.925 76 M HN 0.200 8.527 8.290 0.062 0.000 0.545 77 R N 3.147 123.631 120.500 -0.027 0.000 2.832 77 R HA 0.445 4.778 4.340 -0.012 0.000 0.271 77 R C -2.162 174.108 176.300 -0.051 0.000 0.996 77 R CA -1.536 54.544 56.100 -0.033 0.000 0.977 77 R CB 3.065 33.334 30.300 -0.052 0.000 1.168 77 R HN 0.548 8.796 8.270 -0.036 0.000 0.482 78 T N -0.575 113.956 114.554 -0.038 0.000 2.853 78 T HA 0.348 4.670 4.350 -0.046 0.000 0.311 78 T C -0.063 174.620 174.700 -0.028 0.000 1.307 78 T CA -0.829 61.247 62.100 -0.040 0.000 1.019 78 T CB 2.822 71.661 68.868 -0.048 0.000 1.264 78 T HN -0.176 8.051 8.240 -0.022 0.000 0.497 79 S N 2.745 118.428 115.700 -0.028 0.000 1.764 79 S HA -0.458 3.991 4.470 -0.034 0.000 0.248 79 S C -0.396 174.188 174.600 -0.027 0.000 0.823 79 S CA 2.361 60.537 58.200 -0.041 0.000 1.642 79 S CB -0.187 62.974 63.200 -0.064 0.000 1.142 79 S HN 0.677 8.972 8.310 -0.025 0.000 0.495 80 A N -0.790 122.035 122.820 0.008 0.000 6.082 80 A HA -0.497 3.952 4.320 0.214 0.000 0.269 80 A C 0.823 178.449 177.584 0.069 0.000 2.078 80 A CA 1.203 53.309 52.037 0.115 0.000 0.711 80 A CB -1.489 17.558 19.000 0.080 0.000 1.114 80 A HN -0.199 7.908 8.150 0.006 0.047 0.371 81 S N 2.006 117.799 115.700 0.156 0.000 2.404 81 S HA -0.373 4.100 4.470 0.005 0.000 0.230 81 S C 0.677 175.311 174.600 0.057 0.000 1.046 81 S CA 2.975 61.222 58.200 0.078 0.000 1.135 81 S CB 0.365 63.641 63.200 0.127 0.000 1.056 81 S HN 0.309 8.793 8.310 0.289 0.000 0.426 82 H N -3.266 115.831 119.070 0.045 0.000 5.962 82 H HA -0.020 4.552 4.556 0.026 0.000 0.861 82 H C -1.563 173.780 175.328 0.025 0.000 1.962 82 H CA -0.161 55.904 56.048 0.028 0.000 1.443 82 H CB -0.434 29.339 29.762 0.019 0.000 4.408 82 H HN -0.249 8.113 8.280 0.136 0.000 0.691 83 L N -0.309 120.998 121.223 0.140 0.000 2.371 83 L HA 0.596 4.994 4.340 0.097 0.000 0.262 83 L C -1.721 175.192 176.870 0.071 0.000 1.006 83 L CA -0.981 53.915 54.840 0.093 0.000 0.818 83 L CB 2.588 44.685 42.059 0.064 0.000 1.354 83 L HN -0.054 8.230 8.230 0.090 0.000 0.415 84 R N 0.337 120.871 120.500 0.058 0.000 2.561 84 R HA 0.436 4.799 4.340 0.040 0.000 0.297 84 R C -0.873 175.446 176.300 0.032 0.000 0.969 84 R CA -0.541 55.585 56.100 0.043 0.000 0.879 84 R CB 1.254 31.581 30.300 0.045 0.000 1.178 84 R HN 0.238 8.541 8.270 0.054 0.000 0.445 85 K N 2.320 122.735 120.400 0.025 0.000 2.906 85 K HA 0.009 4.343 4.320 0.024 0.000 0.253 85 K C -1.138 175.475 176.600 0.021 0.000 2.741 85 K CA 0.636 56.938 56.287 0.024 0.000 1.527 85 K CB 0.594 33.111 32.500 0.029 0.000 2.983 85 K HN 0.431 8.694 8.250 0.021 0.000 0.405 86 G N 0.197 109.007 108.800 0.017 0.000 2.596 86 G HA2 -0.072 3.891 3.960 0.005 0.000 0.233 86 G HA3 -0.072 3.905 3.960 0.030 0.000 0.233 86 G C -0.588 174.319 174.900 0.011 0.000 2.234 86 G CA -0.282 44.828 45.100 0.016 0.000 0.878 86 G HN -0.194 8.104 8.290 0.013 0.000 0.491 87 V N 1.950 121.857 119.914 -0.011 0.000 2.220 87 V HA -0.535 3.573 4.120 -0.022 0.000 0.250 87 V C 1.468 177.536 176.094 -0.042 0.000 1.056 87 V CA 4.293 66.574 62.300 -0.031 0.000 1.016 87 V CB -0.528 31.263 31.823 -0.053 0.000 0.639 87 V HN 0.131 8.313 8.190 -0.013 0.000 0.446 88 A N -1.719 121.059 122.820 -0.069 0.000 1.917 88 A HA -0.405 3.838 4.320 -0.127 0.000 0.219 88 A C 1.942 179.463 177.584 -0.105 0.000 1.182 88 A CA 3.965 55.927 52.037 -0.125 0.000 0.633 88 A CB -1.013 17.874 19.000 -0.189 0.000 0.819 88 A HN 0.368 8.477 8.150 -0.069 0.000 0.448 89 K N -1.880 118.520 120.400 -0.000 0.000 2.063 89 K HA -0.417 4.097 4.320 0.323 0.000 0.208 89 K C 2.774 179.482 176.600 0.180 0.000 1.048 89 K CA 3.633 60.032 56.287 0.188 0.000 0.928 89 K CB -0.487 32.127 32.500 0.190 0.000 0.713 89 K HN 0.092 8.258 8.250 -0.003 0.082 0.442 90 Q N -1.442 118.413 119.800 0.092 0.000 2.020 90 Q HA -0.316 4.103 4.340 0.132 0.000 0.202 90 Q C 2.657 178.705 176.000 0.080 0.000 0.982 90 Q CA 3.216 59.076 55.803 0.095 0.000 0.838 90 Q CB 0.073 28.850 28.738 0.064 0.000 0.899 90 Q HN 0.493 8.594 8.270 0.054 0.202 0.423 91 V N 0.302 120.225 119.914 0.015 0.000 2.261 91 V HA -0.399 3.749 4.120 0.046 0.000 0.246 91 V C 2.313 178.376 176.094 -0.052 0.000 1.047 91 V CA 3.382 65.682 62.300 -0.001 0.000 1.015 91 V CB -0.733 31.071 31.823 -0.032 0.000 0.642 91 V HN 0.179 8.362 8.190 -0.012 0.000 0.446 92 L N -0.623 120.492 121.223 -0.181 0.000 2.137 92 L HA -0.425 3.721 4.340 -0.324 0.000 0.213 92 L C 1.885 178.563 176.870 -0.320 0.000 1.085 92 L CA 3.298 57.887 54.840 -0.417 0.000 0.760 92 L CB -0.543 40.991 42.059 -0.875 0.000 0.893 92 L HN 0.889 8.881 8.230 -0.184 0.127 0.434 93 Q N -2.120 117.676 119.800 -0.005 0.000 2.079 93 Q HA -0.419 4.141 4.340 0.367 0.000 0.200 93 Q C 2.332 178.376 176.000 0.073 0.000 0.974 93 Q CA 3.709 59.634 55.803 0.203 0.000 0.840 93 Q CB -0.190 28.712 28.738 0.274 0.000 0.898 93 Q HN -0.074 8.108 8.270 0.062 0.125 0.430 94 H N 0.678 119.721 119.070 -0.044 0.000 2.423 94 H HA -0.166 4.350 4.556 -0.066 0.000 0.297 94 H C 2.259 177.440 175.328 -0.246 0.000 1.075 94 H CA 3.835 59.821 56.048 -0.103 0.000 1.342 94 H CB 0.496 30.226 29.762 -0.053 0.000 1.395 94 H HN -0.129 8.145 8.280 0.160 0.102 0.530 95 I N -0.047 120.425 120.570 -0.164 0.000 2.142 95 I HA -0.446 3.471 4.170 -0.422 0.000 0.240 95 I C 2.319 178.273 176.117 -0.271 0.000 1.078 95 I CA 3.634 64.766 61.300 -0.279 0.000 1.343 95 I CB -0.946 36.932 38.000 -0.204 0.000 1.046 95 I HN 0.428 8.378 8.210 -0.095 0.203 0.405 96 I N -0.597 119.873 120.570 -0.166 0.000 2.252 96 I HA -0.575 3.518 4.170 -0.129 0.000 0.245 96 I C 2.232 178.254 176.117 -0.159 0.000 1.102 96 I CA 4.446 65.680 61.300 -0.110 0.000 1.385 96 I CB -0.367 37.652 38.000 0.032 0.000 1.064 96 I HN -0.131 8.000 8.210 -0.131 0.000 0.414 97 E N 0.166 120.262 120.200 -0.174 0.000 2.058 97 E HA -0.393 3.873 4.350 -0.139 0.000 0.194 97 E C 2.454 178.864 176.600 -0.317 0.000 0.997 97 E CA 3.462 59.731 56.400 -0.218 0.000 0.801 97 E CB -0.721 28.834 29.700 -0.242 0.000 0.746 97 E HN 0.186 8.349 8.360 -0.142 0.112 0.450 98 E N -1.064 118.860 120.200 -0.460 0.000 2.097 98 E HA -0.330 3.777 4.350 -0.405 0.000 0.196 98 E C 2.440 178.765 176.600 -0.459 0.000 1.000 98 E CA 2.939 59.051 56.400 -0.479 0.000 0.804 98 E CB -0.333 28.979 29.700 -0.646 0.000 0.740 98 E HN 0.588 8.507 8.360 -0.511 0.134 0.454 99 A N -1.528 120.975 122.820 -0.530 0.000 1.968 99 A HA -0.185 3.371 4.320 -1.273 0.000 0.217 99 A C 2.382 179.758 177.584 -0.346 0.000 1.169 99 A CA 2.960 54.545 52.037 -0.752 0.000 0.638 99 A CB -0.788 17.831 19.000 -0.634 0.000 0.812 99 A HN -0.292 7.508 8.150 -0.461 0.074 0.446 100 E N -0.931 119.142 120.200 -0.211 0.000 2.051 100 E HA -0.384 3.938 4.350 -0.046 0.000 0.192 100 E C 2.592 179.146 176.600 -0.076 0.000 0.991 100 E CA 3.191 59.533 56.400 -0.097 0.000 0.799 100 E CB -0.113 29.537 29.700 -0.083 0.000 0.748 100 E HN 0.120 8.109 8.360 -0.235 0.230 0.449 101 K N -1.732 118.598 120.400 -0.116 0.000 2.009 101 K HA -0.288 4.004 4.320 -0.047 0.000 0.210 101 K C 2.720 179.298 176.600 -0.036 0.000 1.049 101 K CA 2.431 58.674 56.287 -0.073 0.000 0.929 101 K CB -0.086 32.363 32.500 -0.085 0.000 0.714 101 K HN 0.009 8.157 8.250 -0.171 0.000 0.440 102 R N -3.999 116.461 120.500 -0.067 0.000 2.091 102 R HA -0.224 4.141 4.340 0.042 0.000 0.238 102 R C 1.196 177.578 176.300 0.136 0.000 1.136 102 R CA 1.327 57.448 56.100 0.035 0.000 0.959 102 R CB 0.772 31.073 30.300 0.001 0.000 0.856 102 R HN -0.457 7.712 8.270 -0.170 0.000 0.437 103 G N -2.643 106.251 108.800 0.156 0.000 2.455 103 G HA2 -0.219 3.868 3.960 0.086 0.000 0.169 103 G HA3 -0.219 3.806 3.960 0.109 0.000 0.169 103 G C -1.842 173.208 174.900 0.250 0.000 1.074 103 G CA -0.311 44.880 45.100 0.152 0.000 0.796 103 G HN -0.017 8.137 8.290 0.082 0.185 0.489 104 Y N -0.930 119.339 120.300 -0.052 0.000 2.326 104 Y HA -0.228 4.293 4.550 -0.048 0.000 0.324 104 Y C -0.936 174.922 175.900 -0.069 0.000 1.291 104 Y CA -0.376 57.686 58.100 -0.063 0.000 1.348 104 Y CB 1.568 39.974 38.460 -0.090 0.000 1.294 104 Y HN 0.080 8.445 8.280 0.322 0.108 0.525 105 E N -1.689 118.524 120.200 0.021 0.000 2.789 105 E HA 0.215 4.561 4.350 -0.006 0.000 0.217 105 E C -0.741 175.817 176.600 -0.070 0.000 0.970 105 E CA -0.618 55.768 56.400 -0.023 0.000 1.201 105 E CB 2.516 32.196 29.700 -0.034 0.000 1.069 105 E HN -0.102 8.222 8.360 -0.060 0.000 0.499 106 R N -1.995 118.443 120.500 -0.103 0.000 2.663 106 R HA 0.645 5.053 4.340 -0.199 -0.188 0.267 106 R C -2.194 173.920 176.300 -0.311 0.000 1.038 106 R CA -0.313 55.655 56.100 -0.221 0.000 0.886 106 R CB 4.089 34.251 30.300 -0.229 0.000 1.249 106 R HN -0.729 7.512 8.270 -0.049 0.000 0.463 107 L N 1.665 122.660 121.223 -0.380 0.000 2.470 107 L HA 0.374 4.658 4.340 -0.305 -0.127 0.268 107 L C -1.823 174.874 176.870 -0.289 0.000 0.964 107 L CA 0.342 54.992 54.840 -0.317 0.000 0.839 107 L CB 4.763 46.698 42.059 -0.207 0.000 1.276 107 L HN 0.408 8.412 8.230 -0.376 0.000 0.403 108 S N 2.379 117.970 115.700 -0.181 0.000 2.722 108 S HA 0.484 4.952 4.470 -0.003 0.000 0.292 108 S C -1.287 173.316 174.600 0.006 0.000 1.135 108 S CA -0.358 57.851 58.200 0.016 0.000 1.003 108 S CB 1.922 65.289 63.200 0.279 0.000 1.067 108 S HN 0.932 9.005 8.310 -0.171 0.134 0.546 109 L N -5.785 115.419 121.223 -0.030 0.000 2.671 109 L HA 0.596 4.841 4.340 -0.158 0.000 0.259 109 L C -1.950 174.778 176.870 -0.237 0.000 1.021 109 L CA -1.003 53.696 54.840 -0.235 0.000 0.871 109 L CB 3.560 45.203 42.059 -0.694 0.000 1.472 109 L HN 0.280 8.542 8.230 0.052 0.000 0.410 110 E N -0.406 119.605 120.200 -0.315 0.000 2.073 110 E HA 0.278 4.481 4.350 -0.244 0.000 0.269 110 E C -1.357 174.871 176.600 -0.620 0.000 0.917 110 E CA -0.603 55.612 56.400 -0.308 0.000 0.757 110 E CB 0.323 29.982 29.700 -0.068 0.000 1.111 110 E HN 0.219 8.388 8.360 -0.319 0.000 0.410 111 T N -0.569 113.505 114.554 -0.800 0.000 2.676 111 T HA 0.370 4.315 4.350 -0.675 0.000 0.269 111 T C -1.486 172.883 174.700 -0.551 0.000 0.952 111 T CA -1.856 59.827 62.100 -0.695 0.000 1.040 111 T CB 2.845 71.319 68.868 -0.658 0.000 1.352 111 T HN -0.254 7.284 8.240 -1.170 0.000 0.554 112 G N 0.055 108.717 108.800 -0.230 0.000 2.302 112 G HA2 -0.104 3.971 3.960 -0.018 0.000 0.108 112 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.108 112 G C -2.266 172.657 174.900 0.039 0.000 0.930 112 G CA 1.206 46.277 45.100 -0.049 0.000 1.168 112 G HN 0.229 8.427 8.290 -0.154 0.000 0.398 113 S N -2.053 113.678 115.700 0.052 0.000 2.705 113 S HA 0.206 4.715 4.470 0.065 0.000 0.163 113 S C -1.352 173.239 174.600 -0.014 0.000 0.785 113 S CA 0.107 58.331 58.200 0.039 0.000 0.990 113 S CB 0.755 63.977 63.200 0.038 0.000 1.526 113 S HN -0.191 8.140 8.310 0.036 0.000 0.434 114 M N 1.972 121.569 119.600 -0.005 0.000 2.704 114 M HA 0.336 4.760 4.480 -0.093 0.000 0.284 114 M C -0.927 175.360 176.300 -0.020 0.000 1.275 114 M CA -1.222 54.022 55.300 -0.093 0.000 0.811 114 M CB 2.933 35.330 32.600 -0.339 0.000 1.741 114 M HN -0.097 8.248 8.290 0.092 0.000 0.458 115 A N -0.619 122.173 122.820 -0.047 0.000 1.930 115 A HA 0.039 4.363 4.320 0.007 0.000 0.215 115 A C 0.716 178.310 177.584 0.017 0.000 1.176 115 A CA 2.641 54.672 52.037 -0.010 0.000 0.632 115 A CB -0.105 18.882 19.000 -0.022 0.000 0.819 115 A HN 0.302 8.400 8.150 -0.087 0.000 0.445 116 S N -1.627 114.074 115.700 0.000 0.000 2.436 116 S HA -0.012 4.492 4.470 0.057 0.000 0.228 116 S C 1.528 176.300 174.600 0.287 0.000 1.014 116 S CA 2.732 60.979 58.200 0.079 0.000 0.950 116 S CB 0.366 63.579 63.200 0.022 0.000 0.784 116 S HN 0.164 8.425 8.310 -0.082 0.000 0.504 117 F N 1.155 121.077 119.950 -0.047 0.000 2.446 117 F HA 0.003 4.503 4.527 -0.044 0.000 0.292 117 F C 1.609 177.384 175.800 -0.041 0.000 1.096 117 F CA -0.500 57.470 58.000 -0.050 0.000 1.438 117 F CB -0.629 38.325 39.000 -0.077 0.000 1.107 117 F HN -0.131 8.152 8.300 0.175 0.122 0.546 118 E N -0.069 120.228 120.200 0.161 0.000 2.113 118 E HA -0.341 4.061 4.350 0.085 0.000 0.210 118 E C -0.737 175.894 176.600 0.052 0.000 1.040 118 E CA 5.589 62.038 56.400 0.083 0.000 0.847 118 E CB -2.022 27.709 29.700 0.053 0.000 0.755 118 E HN 0.426 8.735 8.360 0.145 0.138 0.459 119 P HA -0.029 4.389 4.420 -0.002 0.000 0.219 119 P C 0.405 177.672 177.300 -0.055 0.000 1.154 119 P CA 1.698 64.795 63.100 -0.005 0.000 0.826 119 P CB -0.542 31.153 31.700 -0.008 0.000 0.795 120 A N -0.200 122.585 122.820 -0.059 0.000 1.917 120 A HA -0.428 3.704 4.320 -0.313 0.000 0.219 120 A C 1.714 179.211 177.584 -0.146 0.000 1.182 120 A CA 3.225 55.148 52.037 -0.191 0.000 0.633 120 A CB -0.799 18.104 19.000 -0.162 0.000 0.819 120 A HN -0.432 7.647 8.150 0.012 0.078 0.448 121 R N -2.927 117.570 120.500 -0.004 0.000 2.120 121 R HA -0.324 4.122 4.340 0.177 0.000 0.234 121 R C 2.035 178.357 176.300 0.037 0.000 1.123 121 R CA 3.603 59.737 56.100 0.057 0.000 0.975 121 R CB -0.001 30.310 30.300 0.019 0.000 0.866 121 R HN 0.601 8.766 8.270 0.003 0.107 0.446 122 K N -0.418 119.982 120.400 -0.001 0.000 2.103 122 K HA -0.219 4.128 4.320 0.045 0.000 0.204 122 K C 2.480 179.061 176.600 -0.032 0.000 1.052 122 K CA 3.038 59.330 56.287 0.007 0.000 0.945 122 K CB -0.360 32.145 32.500 0.009 0.000 0.722 122 K HN -0.820 7.290 8.250 -0.012 0.133 0.443 123 L N -0.024 121.119 121.223 -0.134 0.000 2.017 123 L HA -0.341 3.956 4.340 -0.073 0.000 0.208 123 L C 1.795 178.541 176.870 -0.206 0.000 1.073 123 L CA 3.252 57.976 54.840 -0.194 0.000 0.745 123 L CB -0.766 41.084 42.059 -0.348 0.000 0.894 123 L HN 0.228 8.159 8.230 -0.167 0.198 0.432 124 Y N -3.706 116.383 120.300 -0.351 0.000 2.114 124 Y HA -0.421 3.540 4.550 -0.983 0.000 0.284 124 Y C 3.207 178.959 175.900 -0.246 0.000 1.143 124 Y CA 3.247 60.859 58.100 -0.813 0.000 1.135 124 Y CB -0.374 37.353 38.460 -1.223 0.000 0.980 124 Y HN -0.264 7.769 8.280 -0.412 0.000 0.499 125 E N -1.932 118.337 120.200 0.115 0.000 2.267 125 E HA -0.345 4.355 4.350 0.344 -0.143 0.197 125 E C 1.551 178.270 176.600 0.198 0.000 0.998 125 E CA 2.611 59.145 56.400 0.223 0.000 0.830 125 E CB -0.711 29.094 29.700 0.175 0.000 0.751 125 E HN -0.186 8.217 8.360 0.073 0.000 0.491 126 S N -2.865 112.924 115.700 0.149 0.000 2.528 126 S HA -0.140 4.380 4.470 0.083 0.000 0.219 126 S C 0.518 175.192 174.600 0.123 0.000 0.985 126 S CA 1.749 60.012 58.200 0.106 0.000 0.914 126 S CB 0.186 63.417 63.200 0.053 0.000 0.776 126 S HN -0.486 7.722 8.310 0.106 0.166 0.526 127 F N -0.505 119.514 119.950 0.115 0.000 2.714 127 F HA -0.027 4.564 4.527 0.107 0.000 0.294 127 F C -1.040 174.921 175.800 0.267 0.000 1.120 127 F CA 0.791 58.901 58.000 0.184 0.000 1.398 127 F CB 2.502 41.642 39.000 0.233 0.000 1.120 127 F HN -0.153 8.192 8.300 0.420 0.207 0.589 128 G N -2.151 106.944 108.800 0.491 0.000 2.756 128 G HA2 -0.305 3.789 3.960 0.222 0.000 0.151 128 G HA3 -0.305 3.788 3.960 0.221 0.000 0.151 128 G C -1.960 173.135 174.900 0.324 0.000 1.071 128 G CA -0.246 45.045 45.100 0.318 0.000 0.881 128 G HN -0.636 7.841 8.290 0.497 0.112 0.517 129 F N -0.584 119.448 119.950 0.136 0.000 2.458 129 F HA 0.398 5.066 4.527 0.069 -0.100 0.336 129 F C -1.041 174.821 175.800 0.104 0.000 1.114 129 F CA -1.853 56.205 58.000 0.097 0.000 0.987 129 F CB 2.809 41.867 39.000 0.097 0.000 1.130 129 F HN -0.896 7.745 8.300 0.568 0.000 0.458 130 Q N 1.269 121.174 119.800 0.174 0.000 2.348 130 Q HA 0.545 5.047 4.340 0.271 0.000 0.271 130 Q C -0.959 175.176 176.000 0.225 0.000 1.067 130 Q CA -2.260 53.665 55.803 0.203 0.000 0.839 130 Q CB 3.144 31.957 28.738 0.124 0.000 1.354 130 Q HN 0.711 9.006 8.270 0.041 0.000 0.447 131 Y N 1.096 121.448 120.300 0.087 0.000 2.683 131 Y HA -0.174 4.585 4.550 0.116 -0.140 0.340 131 Y C 0.697 176.644 175.900 0.078 0.000 1.245 131 Y CA 3.042 61.198 58.100 0.094 0.000 1.485 131 Y CB 0.424 38.934 38.460 0.083 0.000 1.328 131 Y HN 0.205 8.817 8.280 0.553 0.000 0.603 132 C N 1.561 120.958 119.300 0.161 0.000 3.254 132 C HA 0.045 4.582 4.460 0.128 0.000 0.374 132 C C -2.166 172.889 174.990 0.108 0.000 1.710 132 C CA -1.245 57.846 59.018 0.121 0.000 1.149 132 C CB 3.155 30.944 27.740 0.081 0.000 2.019 132 C HN -0.073 8.208 8.230 0.086 0.000 0.427 133 E N 1.541 121.785 120.200 0.073 0.000 2.392 133 E HA 0.103 4.467 4.350 0.024 0.000 0.264 133 E C -1.620 175.005 176.600 0.041 0.000 1.024 133 E CA -0.638 55.782 56.400 0.034 0.000 0.903 133 E CB 0.095 29.798 29.700 0.005 0.000 0.963 133 E HN 0.036 8.432 8.360 0.060 0.000 0.432 134 P HA 0.143 4.422 4.420 -0.236 0.000 0.276 134 P C -1.503 175.705 177.300 -0.154 0.000 1.244 134 P CA -0.325 62.471 63.100 -0.507 0.000 0.801 134 P CB 0.717 31.670 31.700 -1.245 0.000 1.006 135 F N -0.304 119.515 119.950 -0.218 0.000 1.873 135 F HA -0.062 4.417 4.527 -0.079 0.000 0.231 135 F C -1.356 174.578 175.800 0.224 0.000 1.272 135 F CA 0.174 58.185 58.000 0.018 0.000 1.232 135 F CB 1.507 40.557 39.000 0.084 0.000 2.041 135 F HN -0.132 8.171 8.300 0.004 0.000 0.116 136 A N -0.101 122.487 122.820 -0.386 0.000 5.989 136 A HA -0.483 3.693 4.320 -0.549 -0.186 0.346 136 A C -0.733 176.419 177.584 -0.720 0.000 1.838 136 A CA 1.711 53.490 52.037 -0.429 0.000 0.926 136 A CB -1.274 17.889 19.000 0.273 0.000 1.300 136 A HN 0.067 8.238 8.150 0.034 0.000 0.441 137 D N 0.194 120.327 120.400 -0.444 0.000 2.722 137 D HA 0.254 4.558 4.640 -0.560 0.000 0.239 137 D C -1.530 174.184 176.300 -0.977 0.000 1.249 137 D CA 0.315 53.898 54.000 -0.695 0.000 0.830 137 D CB 0.032 40.386 40.800 -0.743 0.000 1.025 137 D HN 0.261 8.512 8.370 -0.198 0.000 0.486 138 Y N -2.795 117.478 120.300 -0.044 0.000 2.840 138 Y HA 0.196 4.746 4.550 0.000 0.000 0.324 138 Y C -1.563 174.330 175.900 -0.012 0.000 1.378 138 Y CA -1.047 57.064 58.100 0.019 0.000 1.077 138 Y CB 3.221 41.749 38.460 0.114 0.000 1.361 138 Y HN -0.614 7.555 8.280 -0.044 0.084 0.459 139 G N -2.657 106.249 108.800 0.177 0.000 2.473 139 G HA2 0.092 4.038 3.960 -0.024 0.000 0.321 139 G HA3 0.092 4.073 3.960 0.035 0.000 0.321 139 G C -0.925 173.967 174.900 -0.013 0.000 1.200 139 G CA -0.896 44.225 45.100 0.034 0.000 0.963 139 G HN 0.096 8.532 8.290 0.244 0.000 0.483 140 E N 0.410 120.547 120.200 -0.105 0.000 2.504 140 E HA -0.168 4.055 4.350 -0.212 0.000 0.266 140 E C -1.389 175.210 176.600 -0.002 0.000 1.239 140 E CA 1.560 57.895 56.400 -0.107 0.000 1.064 140 E CB 0.472 30.116 29.700 -0.094 0.000 0.996 140 E HN -0.078 8.214 8.360 -0.114 0.000 0.479 141 D N -2.697 117.719 120.400 0.028 0.000 2.755 141 D HA 0.193 4.853 4.640 0.033 0.000 0.277 141 D C -1.607 174.727 176.300 0.056 0.000 1.261 141 D CA -0.859 53.169 54.000 0.047 0.000 0.759 141 D CB 1.450 42.288 40.800 0.063 0.000 1.279 141 D HN -0.056 8.330 8.370 0.027 0.000 0.420 142 P HA 0.016 4.466 4.420 0.051 0.000 0.227 142 P C -1.015 176.320 177.300 0.059 0.000 1.161 142 P CA 1.058 64.187 63.100 0.048 0.000 0.788 142 P CB 0.497 32.217 31.700 0.034 0.000 0.822 143 N N -0.403 118.332 118.700 0.059 0.000 2.818 143 N HA 0.105 4.885 4.740 0.066 0.000 0.301 143 N C -1.821 173.736 175.510 0.078 0.000 1.821 143 N CA -0.377 52.709 53.050 0.060 0.000 0.930 143 N CB -0.332 38.175 38.487 0.034 0.000 1.263 143 N HN -0.226 8.160 8.380 0.053 0.025 0.487 144 S N -0.780 114.996 115.700 0.126 0.000 2.592 144 S HA 0.151 4.734 4.470 0.133 -0.033 0.275 144 S C -1.958 172.804 174.600 0.270 0.000 1.169 144 S CA -0.082 58.234 58.200 0.193 0.000 0.958 144 S CB 2.964 66.328 63.200 0.274 0.000 1.095 144 S HN -0.198 8.191 8.310 0.132 0.000 0.471 145 V N 1.561 121.598 119.914 0.206 0.000 2.715 145 V HA 0.451 4.732 4.120 0.269 0.000 0.310 145 V C -2.226 173.885 176.094 0.028 0.000 1.054 145 V CA -2.464 59.934 62.300 0.163 0.000 0.928 145 V CB 2.629 34.515 31.823 0.105 0.000 1.007 145 V HN 0.674 8.754 8.190 0.094 0.166 0.437 146 F N 1.995 121.768 119.950 -0.296 0.000 2.599 146 F HA 0.898 5.289 4.527 -0.227 0.000 0.311 146 F C -0.523 175.010 175.800 -0.445 0.000 1.076 146 F CA -1.883 55.956 58.000 -0.268 0.000 0.937 146 F CB 4.866 43.810 39.000 -0.093 0.000 1.282 146 F HN -0.090 8.195 8.300 -0.025 0.000 0.460 147 M N -1.649 117.870 119.600 -0.136 0.000 2.813 147 M HA 0.355 4.823 4.480 -0.072 -0.031 0.270 147 M C -2.671 173.643 176.300 0.023 0.000 1.267 147 M CA -0.309 54.935 55.300 -0.093 0.000 0.822 147 M CB 3.978 36.509 32.600 -0.116 0.000 1.671 147 M HN 0.362 8.587 8.290 -0.107 0.000 0.468 148 T N -0.407 114.157 114.554 0.017 0.000 2.903 148 T HA 0.466 4.855 4.350 -0.086 -0.091 0.299 148 T C -2.215 172.287 174.700 -0.330 0.000 1.093 148 T CA -1.352 60.693 62.100 -0.091 0.000 1.002 148 T CB 2.736 71.582 68.868 -0.037 0.000 1.127 148 T HN 0.905 9.045 8.240 0.036 0.121 0.488 149 K N 5.768 125.768 120.400 -0.667 0.000 2.234 149 K HA 0.372 4.086 4.320 -1.011 0.000 0.277 149 K C -1.843 174.485 176.600 -0.453 0.000 1.038 149 K CA -1.708 53.978 56.287 -1.001 0.000 0.888 149 K CB 1.289 32.717 32.500 -1.785 0.000 1.091 149 K HN 0.864 8.681 8.250 -0.538 0.110 0.467 150 K N 8.338 128.559 120.400 -0.298 0.000 2.316 150 K HA 0.209 4.435 4.320 -0.157 0.000 0.267 150 K C -1.117 175.415 176.600 -0.115 0.000 1.025 150 K CA -1.175 55.016 56.287 -0.159 0.000 0.896 150 K CB 0.996 33.440 32.500 -0.094 0.000 1.124 150 K HN -0.212 7.866 8.250 -0.286 0.000 0.451 151 L N 0.000 121.168 121.223 -0.092 0.000 2.949 151 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 151 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 151 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 151 L HN 0.000 8.171 8.230 -0.098 0.000 0.502