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 1z1z_1_A DATA FIRST_RESID 2 DATA SEQUENCE KHTELRAAVL DALEKHDTGA TFFDGRPAVF DEADFPAVAV YLTGAEYTGE DATA SEQUENCE ELDSDTWQAE LHIEVFLPAQ VPDSELDAWM ESRIYPVMSD IPALSDLITS DATA SEQUENCE MVASGYDYRR DDDAGLWSSA DLTYVITYE 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 2 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 2 K C 0.000 176.525 176.600 -0.126 0.000 0.988 2 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 2 K CB 0.000 32.502 32.500 0.002 0.000 1.064 3 H N 1.625 120.683 119.070 -0.020 0.000 2.820 3 H HA 0.173 4.710 4.556 -0.032 0.000 0.248 3 H C -0.094 175.217 175.328 -0.029 0.000 1.714 3 H CA 0.161 56.184 56.048 -0.040 0.000 1.334 3 H CB -1.053 28.659 29.762 -0.083 0.000 1.693 3 H HN 0.502 8.859 8.280 0.128 0.000 0.548 4 T N 1.100 115.698 114.554 0.073 0.000 3.023 4 T HA 0.079 4.469 4.350 0.066 0.000 0.253 4 T C 0.717 175.465 174.700 0.079 0.000 1.038 4 T CA -0.506 61.632 62.100 0.064 0.000 0.962 4 T CB 0.179 69.073 68.868 0.043 0.000 1.018 4 T HN -0.402 7.842 8.240 0.039 0.019 0.521 5 E N 2.361 122.618 120.200 0.095 0.000 2.110 5 E HA -0.298 4.118 4.350 0.109 0.000 0.193 5 E C 1.892 178.626 176.600 0.223 0.000 0.988 5 E CA 4.024 60.506 56.400 0.137 0.000 0.804 5 E CB -1.125 28.665 29.700 0.149 0.000 0.745 5 E HN 0.421 8.789 8.360 0.082 0.042 0.458 6 L N -4.410 116.935 121.223 0.204 0.000 2.093 6 L HA -0.161 4.600 4.340 0.703 0.000 0.208 6 L C 1.607 178.613 176.870 0.227 0.000 1.085 6 L CA 2.988 57.998 54.840 0.284 0.000 0.755 6 L CB -1.281 40.725 42.059 -0.088 0.000 0.904 6 L HN -0.277 8.020 8.230 0.121 0.006 0.435 7 R N -0.066 120.503 120.500 0.116 0.000 2.081 7 R HA -0.516 3.866 4.340 0.071 0.000 0.235 7 R C 1.780 178.126 176.300 0.077 0.000 1.131 7 R CA 3.507 59.656 56.100 0.080 0.000 0.960 7 R CB -0.419 29.917 30.300 0.060 0.000 0.856 7 R HN -0.160 8.046 8.270 0.096 0.122 0.436 8 A N -1.679 121.190 122.820 0.082 0.000 1.902 8 A HA -0.317 4.021 4.320 0.031 0.000 0.217 8 A C 1.542 179.151 177.584 0.041 0.000 1.181 8 A CA 3.040 55.109 52.037 0.052 0.000 0.623 8 A CB -0.683 18.348 19.000 0.052 0.000 0.818 8 A HN -0.355 7.845 8.150 0.098 0.009 0.443 9 A N -1.020 121.846 122.820 0.075 0.000 1.855 9 A HA -0.223 4.076 4.320 -0.035 0.000 0.215 9 A C 1.847 179.432 177.584 0.002 0.000 1.191 9 A CA 2.982 55.023 52.037 0.007 0.000 0.613 9 A CB -0.776 18.190 19.000 -0.058 0.000 0.829 9 A HN -0.529 7.706 8.150 0.141 0.000 0.442 10 V N -0.516 119.444 119.914 0.076 0.000 2.427 10 V HA -0.350 3.784 4.120 0.023 0.000 0.248 10 V C 1.336 177.429 176.094 -0.000 0.000 1.051 10 V CA 3.511 65.842 62.300 0.053 0.000 1.048 10 V CB -0.065 31.822 31.823 0.106 0.000 0.666 10 V HN -0.041 8.242 8.190 0.155 0.000 0.456 11 L N 0.203 121.421 121.223 -0.008 0.000 2.083 11 L HA -0.358 3.920 4.340 -0.103 0.000 0.209 11 L C 1.439 178.257 176.870 -0.087 0.000 1.083 11 L CA 3.347 58.148 54.840 -0.065 0.000 0.752 11 L CB -0.474 41.557 42.059 -0.047 0.000 0.899 11 L HN 0.125 8.368 8.230 0.022 0.000 0.433 12 D N -0.752 119.618 120.400 -0.052 0.000 2.097 12 D HA -0.365 4.239 4.640 -0.059 0.000 0.195 12 D C 1.926 178.198 176.300 -0.046 0.000 0.989 12 D CA 3.839 57.809 54.000 -0.051 0.000 0.827 12 D CB -0.011 40.766 40.800 -0.038 0.000 0.966 12 D HN -0.256 8.096 8.370 -0.031 0.000 0.456 13 A N -0.475 122.325 122.820 -0.034 0.000 1.898 13 A HA -0.230 4.110 4.320 0.033 0.000 0.216 13 A C 1.787 179.376 177.584 0.009 0.000 1.181 13 A CA 2.928 54.965 52.037 0.001 0.000 0.620 13 A CB -0.398 18.591 19.000 -0.018 0.000 0.819 13 A HN -0.396 7.731 8.150 -0.038 0.000 0.442 14 L N -1.260 119.933 121.223 -0.049 0.000 2.012 14 L HA -0.422 3.916 4.340 -0.004 0.000 0.210 14 L C 1.864 178.637 176.870 -0.161 0.000 1.073 14 L CA 3.334 58.109 54.840 -0.107 0.000 0.748 14 L CB -0.117 41.799 42.059 -0.239 0.000 0.891 14 L HN 0.242 8.370 8.230 -0.059 0.067 0.431 15 E N -1.140 118.951 120.200 -0.182 0.000 2.077 15 E HA -0.321 3.902 4.350 -0.212 0.000 0.193 15 E C 1.573 178.129 176.600 -0.073 0.000 0.989 15 E CA 2.481 58.790 56.400 -0.152 0.000 0.800 15 E CB -0.225 29.401 29.700 -0.124 0.000 0.746 15 E HN -0.007 8.178 8.360 -0.163 0.078 0.452 16 K N -3.107 117.255 120.400 -0.063 0.000 2.044 16 K HA -0.150 4.095 4.320 -0.125 0.000 0.204 16 K C 1.994 178.488 176.600 -0.178 0.000 1.049 16 K CA 2.367 58.587 56.287 -0.111 0.000 0.945 16 K CB 0.409 32.857 32.500 -0.086 0.000 0.724 16 K HN -0.498 7.721 8.250 -0.051 0.000 0.440 17 H N -3.947 115.115 119.070 -0.015 0.000 2.740 17 H HA 0.204 4.752 4.556 -0.013 0.000 0.265 17 H C -1.134 174.203 175.328 0.015 0.000 0.978 17 H CA 1.023 57.067 56.048 -0.007 0.000 1.198 17 H CB 1.636 31.387 29.762 -0.019 0.000 1.467 17 H HN -0.047 8.294 8.280 0.102 0.000 0.511 18 D N -1.749 118.753 120.400 0.171 0.000 2.312 18 D HA -0.013 4.695 4.640 0.113 0.000 0.248 18 D C 1.342 177.739 176.300 0.160 0.000 1.086 18 D CA -0.538 53.590 54.000 0.212 0.000 0.948 18 D CB 1.796 42.873 40.800 0.463 0.000 1.162 18 D HN -0.605 7.853 8.370 0.148 0.000 0.446 19 T N 2.326 116.899 114.554 0.031 0.000 2.685 19 T HA -0.272 4.025 4.350 -0.088 0.000 0.268 19 T C 1.050 175.787 174.700 0.062 0.000 1.034 19 T CA 2.447 64.526 62.100 -0.036 0.000 1.149 19 T CB 0.167 68.960 68.868 -0.126 0.000 0.860 19 T HN 0.201 8.407 8.240 -0.058 0.000 0.449 20 G N -0.303 108.569 108.800 0.119 0.000 2.149 20 G HA2 -0.355 3.811 3.960 0.343 0.000 0.235 20 G HA3 -0.355 3.731 3.960 0.210 0.000 0.235 20 G C -0.869 173.951 174.900 -0.134 0.000 1.018 20 G CA 0.052 45.221 45.100 0.116 0.000 0.728 20 G HN 0.102 8.929 8.290 0.152 -0.446 0.508 21 A N -0.738 121.937 122.820 -0.242 0.000 1.835 21 A HA 0.021 4.304 4.320 -0.062 0.000 0.213 21 A C -0.767 176.664 177.584 -0.256 0.000 1.210 21 A CA 1.613 53.566 52.037 -0.141 0.000 0.605 21 A CB 0.780 19.790 19.000 0.018 0.000 0.860 21 A HN -0.101 7.902 8.150 -0.244 0.000 0.447 22 T N -2.280 112.010 114.554 -0.441 0.000 3.105 22 T HA 0.230 4.360 4.350 -0.366 0.000 0.321 22 T C -2.464 171.857 174.700 -0.632 0.000 1.135 22 T CA -0.141 61.702 62.100 -0.429 0.000 1.053 22 T CB 3.008 71.767 68.868 -0.182 0.000 1.133 22 T HN -0.474 7.465 8.240 -0.501 0.000 0.463 23 F N 2.935 122.731 119.950 -0.258 0.000 2.508 23 F HA 0.950 5.709 4.527 -0.030 -0.249 0.325 23 F C 0.000 175.565 175.800 -0.393 0.000 1.090 23 F CA -1.631 56.262 58.000 -0.177 0.000 0.945 23 F CB 3.089 42.060 39.000 -0.048 0.000 1.156 23 F HN 0.200 8.354 8.300 -0.244 0.000 0.463 24 F N 1.971 122.129 119.950 0.346 0.000 2.507 24 F HA 0.258 4.911 4.527 0.211 0.000 0.325 24 F C 0.037 175.973 175.800 0.227 0.000 1.116 24 F CA -0.934 57.214 58.000 0.247 0.000 0.930 24 F CB 2.644 41.774 39.000 0.216 0.000 1.146 24 F HN 0.372 8.942 8.300 0.449 0.000 0.447 25 D N 2.193 122.803 120.400 0.350 0.000 2.178 25 D HA -0.226 4.543 4.640 0.215 0.000 0.201 25 D C 0.165 176.645 176.300 0.299 0.000 0.980 25 D CA 2.233 56.387 54.000 0.257 0.000 0.842 25 D CB 0.500 41.416 40.800 0.194 0.000 0.948 25 D HN 0.468 9.044 8.370 0.344 0.000 0.472 26 G N -4.124 104.853 108.800 0.293 0.000 2.684 26 G HA2 0.105 4.247 3.960 0.305 0.000 0.290 26 G HA3 0.105 4.151 3.960 0.143 0.000 0.290 26 G C -1.892 173.082 174.900 0.123 0.000 1.425 26 G CA -1.160 44.070 45.100 0.216 0.000 0.822 26 G HN -0.769 7.690 8.290 0.313 0.019 0.482 27 R N 0.212 120.710 120.500 -0.003 0.000 2.421 27 R HA 0.174 4.481 4.340 -0.055 0.000 0.305 27 R C -0.984 175.182 176.300 -0.223 0.000 1.039 27 R CA -1.268 54.781 56.100 -0.084 0.000 1.003 27 R CB 0.158 30.438 30.300 -0.034 0.000 0.959 27 R HN 0.298 8.507 8.270 -0.102 0.000 0.427 28 P HA 0.014 4.312 4.420 -0.204 0.000 0.272 28 P C -1.268 175.865 177.300 -0.278 0.000 1.230 28 P CA -0.328 62.556 63.100 -0.360 0.000 0.788 28 P CB 0.700 32.036 31.700 -0.606 0.000 0.949 29 A N -0.802 121.913 122.820 -0.174 0.000 2.734 29 A HA 0.024 4.265 4.320 -0.132 0.000 0.279 29 A C -0.422 177.104 177.584 -0.097 0.000 1.386 29 A CA -0.566 51.399 52.037 -0.121 0.000 0.987 29 A CB -0.615 18.341 19.000 -0.073 0.000 1.041 29 A HN -0.020 8.048 8.150 -0.136 0.000 0.569 30 V N -4.076 115.745 119.914 -0.155 0.000 3.420 30 V HA 0.455 4.577 4.120 0.002 0.000 0.295 30 V C -1.118 174.922 176.094 -0.090 0.000 1.201 30 V CA -1.282 60.960 62.300 -0.096 0.000 0.995 30 V CB 0.619 32.344 31.823 -0.163 0.000 1.244 30 V HN -0.339 7.562 8.190 -0.242 0.144 0.466 31 F N -4.490 115.405 119.950 -0.091 0.000 2.375 31 F HA 0.190 4.671 4.527 -0.077 0.000 0.313 31 F C -0.420 175.280 175.800 -0.167 0.000 1.176 31 F CA -1.409 56.538 58.000 -0.088 0.000 1.142 31 F CB 0.845 39.820 39.000 -0.042 0.000 1.275 31 F HN -0.262 8.120 8.300 0.137 0.000 0.544 32 D N 0.094 120.425 120.400 -0.114 0.000 2.581 32 D HA -0.198 4.239 4.640 -0.337 0.000 0.238 32 D C 0.932 176.767 176.300 -0.775 0.000 1.145 32 D CA 1.883 55.684 54.000 -0.332 0.000 0.866 32 D CB 0.477 41.263 40.800 -0.024 0.000 1.151 32 D HN 0.113 8.625 8.370 0.238 0.000 0.500 33 E N 4.878 124.507 120.200 -0.952 0.000 2.204 33 E HA -0.370 3.095 4.350 -1.475 0.000 0.194 33 E C 1.303 177.058 176.600 -1.407 0.000 0.989 33 E CA 3.598 59.157 56.400 -1.400 0.000 0.824 33 E CB -0.224 28.435 29.700 -1.734 0.000 0.756 33 E HN 0.495 8.340 8.360 -0.858 0.000 0.477 34 A N -1.951 120.395 122.820 -0.791 0.000 2.248 34 A HA -0.207 4.008 4.320 -0.330 -0.093 0.210 34 A C 0.360 177.602 177.584 -0.571 0.000 1.174 34 A CA 1.494 53.270 52.037 -0.434 0.000 0.750 34 A CB -0.886 18.090 19.000 -0.040 0.000 0.780 34 A HN 0.119 7.818 8.150 -0.670 0.049 0.478 35 D N -0.599 119.253 120.400 -0.913 0.000 2.178 35 D HA -0.207 3.701 4.640 -1.219 0.000 0.201 35 D C -0.036 176.089 176.300 -0.291 0.000 0.980 35 D CA 2.796 56.306 54.000 -0.817 0.000 0.842 35 D CB 0.583 41.069 40.800 -0.522 0.000 0.948 35 D HN -0.567 7.136 8.370 -1.000 0.067 0.472 36 F N -5.445 114.355 119.950 -0.250 0.000 2.579 36 F HA 0.549 5.016 4.527 -0.100 0.000 0.324 36 F C -3.050 172.704 175.800 -0.076 0.000 1.058 36 F CA -4.031 53.893 58.000 -0.127 0.000 0.944 36 F CB 0.324 39.262 39.000 -0.103 0.000 1.245 36 F HN -0.454 7.134 8.300 -0.973 0.128 0.477 37 P HA 0.311 4.878 4.420 -0.122 -0.220 0.276 37 P C -1.438 175.908 177.300 0.078 0.000 1.264 37 P CA -0.565 62.533 63.100 -0.002 0.000 0.769 37 P CB -0.275 31.448 31.700 0.038 0.000 0.840 38 A N 5.356 128.178 122.820 0.003 0.000 2.609 38 A HA 0.228 4.579 4.320 0.051 0.000 0.291 38 A C -3.136 174.465 177.584 0.029 0.000 1.096 38 A CA -0.675 51.449 52.037 0.145 0.000 0.684 38 A CB 4.174 23.482 19.000 0.515 0.000 1.282 38 A HN 0.865 8.955 8.150 -0.100 0.000 0.412 39 V N -0.636 119.301 119.914 0.039 0.000 2.789 39 V HA 0.917 4.975 4.120 -0.334 -0.139 0.311 39 V C -2.845 173.406 176.094 0.262 0.000 1.073 39 V CA -3.034 59.243 62.300 -0.039 0.000 0.921 39 V CB 4.515 36.345 31.823 0.011 0.000 1.009 39 V HN 0.534 8.732 8.190 0.014 0.000 0.426 40 A N 7.296 130.235 122.820 0.199 0.000 2.435 40 A HA 0.743 5.567 4.320 0.481 -0.215 0.304 40 A C -2.447 175.279 177.584 0.236 0.000 1.064 40 A CA -1.888 50.380 52.037 0.385 0.000 0.727 40 A CB 3.766 23.102 19.000 0.561 0.000 1.284 40 A HN 1.050 9.132 8.150 -0.115 0.000 0.415 41 V N -2.479 117.599 119.914 0.274 0.000 2.540 41 V HA 0.685 4.905 4.120 0.166 0.000 0.302 41 V C -2.400 173.870 176.094 0.294 0.000 1.035 41 V CA -2.540 59.889 62.300 0.214 0.000 0.873 41 V CB 2.252 34.166 31.823 0.152 0.000 0.992 41 V HN 0.062 8.444 8.190 0.320 0.000 0.428 42 Y N 6.928 127.303 120.300 0.125 0.000 2.433 42 Y HA 0.331 4.942 4.550 0.102 0.000 0.337 42 Y C -2.536 173.425 175.900 0.101 0.000 1.026 42 Y CA -0.971 57.200 58.100 0.118 0.000 1.037 42 Y CB 3.772 42.311 38.460 0.132 0.000 1.245 42 Y HN 0.738 9.188 8.280 0.284 0.000 0.443 43 L N 5.188 126.092 121.223 -0.532 0.000 2.342 43 L HA 0.859 5.276 4.340 -0.204 -0.199 0.271 43 L C 0.310 176.775 176.870 -0.675 0.000 1.008 43 L CA -2.153 52.441 54.840 -0.410 0.000 0.818 43 L CB 3.545 45.465 42.059 -0.231 0.000 1.296 43 L HN 0.210 8.014 8.230 -0.709 0.000 0.427 44 T N -0.870 113.455 114.554 -0.382 0.000 2.918 44 T HA -0.155 4.333 4.350 -0.259 -0.293 0.302 44 T C 0.885 175.376 174.700 -0.348 0.000 1.045 44 T CA -0.158 61.771 62.100 -0.285 0.000 1.114 44 T CB 0.655 69.451 68.868 -0.120 0.000 0.965 44 T HN -0.138 7.953 8.240 -0.249 0.000 0.540 45 G N 2.183 110.835 108.800 -0.246 0.000 2.370 45 G HA2 -0.203 3.590 3.960 -0.279 0.000 0.174 45 G HA3 -0.203 3.338 3.960 -0.699 0.000 0.174 45 G C -1.191 173.676 174.900 -0.054 0.000 1.002 45 G CA 0.601 45.500 45.100 -0.334 0.000 0.730 45 G HN 0.619 9.358 8.290 -0.115 -0.518 0.497 46 A N -0.100 122.713 122.820 -0.012 0.000 2.167 46 A HA 0.276 4.663 4.320 0.112 0.000 0.208 46 A C 0.793 178.415 177.584 0.064 0.000 1.198 46 A CA 0.619 52.709 52.037 0.088 0.000 0.863 46 A CB 0.131 19.212 19.000 0.136 0.000 0.904 46 A HN -0.053 8.055 8.150 -0.070 0.000 0.484 47 E N -1.797 118.407 120.200 0.007 0.000 2.110 47 E HA -0.252 3.972 4.350 -0.209 0.000 0.193 47 E C -0.002 176.312 176.600 -0.477 0.000 0.988 47 E CA 2.285 58.509 56.400 -0.294 0.000 0.804 47 E CB 0.141 29.508 29.700 -0.554 0.000 0.745 47 E HN 0.297 8.698 8.360 0.068 0.000 0.458 48 Y N -4.855 115.474 120.300 0.048 0.000 2.833 48 Y HA 0.225 4.794 4.550 0.032 0.000 0.319 48 Y C 1.485 177.415 175.900 0.051 0.000 1.254 48 Y CA -1.738 56.383 58.100 0.035 0.000 1.138 48 Y CB 2.096 40.566 38.460 0.016 0.000 1.352 48 Y HN -0.727 7.538 8.280 0.026 0.031 0.546 49 T N -0.014 114.682 114.554 0.238 0.000 2.720 49 T HA -0.247 4.189 4.350 0.143 0.000 0.268 49 T C 0.869 175.710 174.700 0.233 0.000 1.037 49 T CA 2.113 64.316 62.100 0.171 0.000 1.144 49 T CB 0.018 68.955 68.868 0.115 0.000 0.864 49 T HN 0.218 8.613 8.240 0.257 0.000 0.444 50 G N -1.706 107.214 108.800 0.198 0.000 2.189 50 G HA2 -0.261 3.733 3.960 0.057 0.000 0.267 50 G HA3 -0.261 3.729 3.960 0.050 0.000 0.267 50 G C -1.133 173.870 174.900 0.171 0.000 0.975 50 G CA 0.124 45.297 45.100 0.122 0.000 0.644 50 G HN -0.235 8.163 8.290 0.181 0.000 0.537 51 E N -2.836 117.480 120.200 0.194 0.000 3.730 51 E HA -0.465 3.939 4.350 0.090 0.000 0.210 51 E C -0.639 176.098 176.600 0.228 0.000 2.009 51 E CA 0.786 57.271 56.400 0.141 0.000 0.925 51 E CB -1.022 28.718 29.700 0.066 0.000 0.994 51 E HN -0.221 8.147 8.360 0.165 0.091 0.339 52 E N 1.255 121.469 120.200 0.025 0.000 2.417 52 E HA -0.074 4.001 4.350 -0.459 0.000 0.261 52 E C 0.110 176.686 176.600 -0.039 0.000 1.000 52 E CA 0.597 56.861 56.400 -0.226 0.000 0.919 52 E CB 0.485 29.955 29.700 -0.383 0.000 0.955 52 E HN 0.134 8.487 8.360 -0.012 0.000 0.455 53 L N 5.225 126.458 121.223 0.017 0.000 2.322 53 L HA 0.191 4.542 4.340 0.019 0.000 0.281 53 L C -0.193 176.685 176.870 0.013 0.000 1.014 53 L CA -0.596 54.263 54.840 0.032 0.000 0.815 53 L CB 1.138 43.230 42.059 0.056 0.000 1.247 53 L HN 0.253 8.503 8.230 0.033 0.000 0.421 54 D N 0.866 121.271 120.400 0.010 0.000 2.402 54 D HA 0.177 4.825 4.640 0.014 0.000 0.216 54 D C -0.240 176.076 176.300 0.028 0.000 1.128 54 D CA -0.198 53.810 54.000 0.013 0.000 0.833 54 D CB 0.716 41.517 40.800 0.003 0.000 0.971 54 D HN 0.447 8.822 8.370 0.009 0.000 0.503 55 S N -0.249 115.472 115.700 0.034 0.000 2.584 55 S HA 0.011 4.501 4.470 0.032 0.000 0.270 55 S C 0.800 175.436 174.600 0.060 0.000 1.346 55 S CA -0.472 57.752 58.200 0.040 0.000 1.018 55 S CB 1.384 64.606 63.200 0.036 0.000 0.899 55 S HN -0.584 7.646 8.310 0.033 0.100 0.542 56 D N -1.082 119.352 120.400 0.057 0.000 2.178 56 D HA -0.133 4.549 4.640 0.070 0.000 0.202 56 D C -0.007 176.353 176.300 0.099 0.000 0.974 56 D CA 1.198 55.239 54.000 0.068 0.000 0.841 56 D CB -0.127 40.703 40.800 0.050 0.000 0.953 56 D HN 0.331 8.728 8.370 0.045 0.000 0.478 57 T N -3.021 111.591 114.554 0.096 0.000 2.897 57 T HA -0.034 4.401 4.350 0.141 0.000 0.294 57 T C -0.550 174.260 174.700 0.184 0.000 1.004 57 T CA -0.600 61.577 62.100 0.127 0.000 1.106 57 T CB 0.850 69.768 68.868 0.085 0.000 0.949 57 T HN -0.532 7.723 8.240 0.073 0.029 0.520 58 W N 6.110 127.421 121.300 0.019 0.000 2.361 58 W HA 0.176 4.850 4.660 0.022 0.000 0.309 58 W C -2.393 174.138 176.519 0.019 0.000 1.122 58 W CA -0.452 56.905 57.345 0.020 0.000 1.208 58 W CB 1.705 31.176 29.460 0.018 0.000 1.246 58 W HN 0.401 8.777 8.180 0.327 0.000 0.490 59 Q N 5.680 125.283 119.800 -0.329 0.000 2.284 59 Q HA 0.159 4.504 4.340 -0.150 -0.094 0.269 59 Q C -2.699 173.002 176.000 -0.498 0.000 1.026 59 Q CA -0.690 54.944 55.803 -0.282 0.000 0.831 59 Q CB 3.322 31.999 28.738 -0.103 0.000 1.322 59 Q HN 0.129 8.130 8.270 -0.448 0.000 0.419 60 A N 1.582 124.166 122.820 -0.393 0.000 2.567 60 A HA 0.228 4.356 4.320 -0.321 0.000 0.291 60 A C -3.053 174.448 177.584 -0.138 0.000 1.048 60 A CA 0.001 51.822 52.037 -0.360 0.000 0.661 60 A CB 3.422 22.055 19.000 -0.610 0.000 1.288 60 A HN 0.014 8.035 8.150 -0.215 0.000 0.424 61 E N 0.652 120.792 120.200 -0.101 0.000 2.174 61 E HA 0.818 5.403 4.350 0.035 -0.213 0.282 61 E C -1.211 175.402 176.600 0.021 0.000 0.992 61 E CA -1.991 54.407 56.400 -0.003 0.000 0.803 61 E CB 2.393 32.100 29.700 0.012 0.000 1.090 61 E HN 0.081 8.351 8.360 -0.149 0.000 0.396 62 L N 6.477 127.756 121.223 0.093 0.000 2.262 62 L HA 0.176 4.556 4.340 0.067 0.000 0.288 62 L C -1.574 175.370 176.870 0.123 0.000 1.035 62 L CA -0.813 54.085 54.840 0.098 0.000 0.820 62 L CB 0.048 42.168 42.059 0.102 0.000 1.204 62 L HN 1.016 9.212 8.230 0.130 0.112 0.424 63 H N 7.839 126.936 119.070 0.045 0.000 2.595 63 H HA 0.768 5.533 4.556 0.027 -0.193 0.313 63 H C -1.306 174.059 175.328 0.062 0.000 1.023 63 H CA -1.993 54.091 56.048 0.061 0.000 1.218 63 H CB 2.405 32.240 29.762 0.121 0.000 1.403 63 H HN 1.162 9.564 8.280 0.204 0.000 0.477 64 I N 3.097 123.497 120.570 -0.283 0.000 2.433 64 I HA 0.743 4.993 4.170 -0.056 -0.114 0.292 64 I C -1.971 173.948 176.117 -0.329 0.000 1.001 64 I CA -2.453 58.731 61.300 -0.194 0.000 1.119 64 I CB 1.576 39.497 38.000 -0.131 0.000 1.289 64 I HN 0.723 8.686 8.210 -0.412 0.000 0.438 65 E N 6.509 126.542 120.200 -0.278 0.000 2.176 65 E HA 0.830 5.171 4.350 -0.405 -0.234 0.267 65 E C -1.229 174.881 176.600 -0.816 0.000 0.893 65 E CA -1.819 54.299 56.400 -0.471 0.000 0.761 65 E CB 3.327 32.832 29.700 -0.325 0.000 1.133 65 E HN 0.499 8.766 8.360 -0.156 0.000 0.409 66 V N 3.770 123.227 119.914 -0.761 0.000 2.495 66 V HA 0.323 3.993 4.120 -0.942 -0.115 0.298 66 V C -1.391 174.210 176.094 -0.821 0.000 1.031 66 V CA -0.775 61.025 62.300 -0.833 0.000 0.871 66 V CB 2.025 33.491 31.823 -0.595 0.000 0.988 66 V HN 0.511 8.392 8.190 -0.515 0.000 0.432 67 F N 6.172 125.937 119.950 -0.309 0.000 2.427 67 F HA 0.572 5.101 4.527 -0.210 -0.128 0.346 67 F C -0.941 174.653 175.800 -0.343 0.000 1.120 67 F CA -1.912 55.913 58.000 -0.291 0.000 1.033 67 F CB 1.608 40.400 39.000 -0.348 0.000 1.126 67 F HN 1.049 8.843 8.300 -0.661 0.109 0.462 68 L N 1.734 122.901 121.223 -0.093 0.000 2.393 68 L HA 0.540 4.793 4.340 -0.146 0.000 0.260 68 L C -2.653 174.215 176.870 -0.002 0.000 1.002 68 L CA -2.843 51.930 54.840 -0.112 0.000 0.818 68 L CB 3.418 45.380 42.059 -0.162 0.000 1.369 68 L HN 1.051 9.165 8.230 -0.011 0.109 0.412 69 P HA -0.006 4.661 4.420 0.157 -0.153 0.265 69 P C 0.443 177.867 177.300 0.206 0.000 1.187 69 P CA 0.117 63.297 63.100 0.134 0.000 0.766 69 P CB 0.222 31.985 31.700 0.105 0.000 0.820 70 A N 2.932 125.982 122.820 0.383 0.000 2.032 70 A HA -0.314 4.096 4.320 0.150 0.000 0.221 70 A C 0.522 178.166 177.584 0.099 0.000 1.165 70 A CA 2.411 54.570 52.037 0.204 0.000 0.645 70 A CB -0.274 18.774 19.000 0.081 0.000 0.807 70 A HN 0.574 9.137 8.150 0.689 0.000 0.453 71 Q N -3.901 115.972 119.800 0.121 0.000 2.415 71 Q HA -0.037 4.332 4.340 0.048 0.000 0.206 71 Q C -0.699 175.334 176.000 0.054 0.000 0.946 71 Q CA -0.012 55.835 55.803 0.073 0.000 0.951 71 Q CB -0.119 28.670 28.738 0.084 0.000 1.026 71 Q HN -0.215 8.122 8.270 0.181 0.042 0.510 72 V N 2.406 122.351 119.914 0.052 0.000 2.364 72 V HA 0.267 4.411 4.120 0.040 0.000 0.272 72 V C -1.484 174.615 176.094 0.007 0.000 1.036 72 V CA -3.017 59.303 62.300 0.035 0.000 0.880 72 V CB 0.355 32.197 31.823 0.031 0.000 0.991 72 V HN -0.500 7.536 8.190 0.066 0.194 0.460 73 P HA 0.213 4.611 4.420 -0.036 0.000 0.272 73 P C 0.064 177.335 177.300 -0.047 0.000 1.230 73 P CA -0.883 62.203 63.100 -0.024 0.000 0.788 73 P CB 1.236 32.929 31.700 -0.012 0.000 0.949 74 D N 0.698 121.042 120.400 -0.093 0.000 2.133 74 D HA -0.388 4.116 4.640 -0.226 0.000 0.195 74 D C 1.803 178.051 176.300 -0.086 0.000 0.997 74 D CA 4.481 58.386 54.000 -0.159 0.000 0.840 74 D CB 0.139 40.815 40.800 -0.208 0.000 0.947 74 D HN 0.447 8.763 8.370 -0.091 0.000 0.452 75 S N -1.456 114.218 115.700 -0.043 0.000 2.383 75 S HA -0.284 4.178 4.470 -0.013 0.000 0.227 75 S C 1.826 176.444 174.600 0.030 0.000 1.026 75 S CA 3.030 61.225 58.200 -0.009 0.000 0.981 75 S CB -0.294 62.902 63.200 -0.006 0.000 0.818 75 S HN 0.174 8.429 8.310 -0.043 0.029 0.472 76 E N 1.508 121.732 120.200 0.041 0.000 2.072 76 E HA -0.330 4.080 4.350 0.100 0.000 0.191 76 E C 2.204 178.891 176.600 0.145 0.000 0.985 76 E CA 2.913 59.369 56.400 0.093 0.000 0.801 76 E CB -0.195 29.561 29.700 0.093 0.000 0.750 76 E HN -0.700 7.672 8.360 0.019 0.000 0.452 77 L N 0.156 121.430 121.223 0.085 0.000 2.017 77 L HA -0.373 4.022 4.340 0.092 0.000 0.208 77 L C 1.395 178.372 176.870 0.177 0.000 1.073 77 L CA 3.260 58.157 54.840 0.096 0.000 0.745 77 L CB -0.074 41.994 42.059 0.016 0.000 0.894 77 L HN -0.358 7.892 8.230 0.033 0.000 0.432 78 D N -1.188 119.291 120.400 0.132 0.000 2.117 78 D HA -0.396 4.363 4.640 0.198 0.000 0.197 78 D C 1.765 178.160 176.300 0.158 0.000 0.987 78 D CA 3.794 57.880 54.000 0.144 0.000 0.829 78 D CB 0.109 40.945 40.800 0.061 0.000 0.961 78 D HN 0.184 8.593 8.370 0.064 0.000 0.460 79 A N 0.172 123.077 122.820 0.142 0.000 1.898 79 A HA -0.258 4.115 4.320 0.088 0.000 0.216 79 A C 1.555 179.243 177.584 0.173 0.000 1.181 79 A CA 3.107 55.217 52.037 0.123 0.000 0.620 79 A CB -0.545 18.508 19.000 0.087 0.000 0.819 79 A HN 0.054 8.096 8.150 0.123 0.182 0.442 80 W N -1.254 120.072 121.300 0.043 0.000 2.358 80 W HA -0.446 4.236 4.660 0.036 0.000 0.303 80 W C 1.726 178.277 176.519 0.053 0.000 1.208 80 W CA 4.240 61.609 57.345 0.040 0.000 1.274 80 W CB 0.195 29.671 29.460 0.027 0.000 1.138 80 W HN -0.058 8.343 8.180 0.368 0.000 0.515 81 M N -3.117 116.751 119.600 0.448 0.000 2.067 81 M HA -0.509 4.196 4.480 0.374 0.000 0.260 81 M C 2.454 178.933 176.300 0.298 0.000 1.069 81 M CA 2.588 58.096 55.300 0.347 0.000 1.117 81 M CB -1.356 31.424 32.600 0.300 0.000 1.334 81 M HN -0.160 8.366 8.290 0.404 0.006 0.407 82 E N -0.705 119.672 120.200 0.295 0.000 2.046 82 E HA -0.348 4.402 4.350 0.667 0.000 0.190 82 E C 3.037 179.779 176.600 0.238 0.000 0.982 82 E CA 3.039 59.654 56.400 0.359 0.000 0.800 82 E CB -0.137 29.674 29.700 0.184 0.000 0.756 82 E HN -0.105 8.406 8.360 0.252 0.000 0.449 83 S N 0.207 115.966 115.700 0.098 0.000 2.382 83 S HA -0.216 4.267 4.470 0.020 0.000 0.228 83 S C 1.805 176.388 174.600 -0.029 0.000 1.027 83 S CA 3.265 61.469 58.200 0.007 0.000 0.991 83 S CB -0.097 63.067 63.200 -0.060 0.000 0.823 83 S HN 0.131 8.497 8.310 0.094 0.000 0.469 84 R N -0.584 119.883 120.500 -0.056 0.000 2.074 84 R HA 0.052 4.350 4.340 -0.070 0.000 0.218 84 R C 1.874 178.177 176.300 0.004 0.000 1.137 84 R CA 1.590 57.645 56.100 -0.075 0.000 0.998 84 R CB 0.085 30.238 30.300 -0.245 0.000 0.895 84 R HN -0.463 7.796 8.270 -0.019 0.000 0.442 85 I N 0.562 121.152 120.570 0.034 0.000 2.208 85 I HA -0.457 3.682 4.170 -0.052 0.000 0.245 85 I C 1.712 177.685 176.117 -0.240 0.000 1.097 85 I CA 3.269 64.516 61.300 -0.089 0.000 1.363 85 I CB -0.431 37.486 38.000 -0.139 0.000 1.051 85 I HN -0.327 7.942 8.210 0.097 0.000 0.413 86 Y N -1.578 118.660 120.300 -0.104 0.000 2.114 86 Y HA -0.283 4.149 4.550 -0.198 0.000 0.284 86 Y C -1.002 174.793 175.900 -0.176 0.000 1.143 86 Y CA 6.357 64.372 58.100 -0.142 0.000 1.135 86 Y CB -3.287 35.120 38.460 -0.090 0.000 0.980 86 Y HN -0.459 7.916 8.280 0.158 0.000 0.499 87 P HA -0.296 3.920 4.420 -0.340 0.000 0.218 87 P C 1.053 178.076 177.300 -0.462 0.000 1.148 87 P CA 3.071 65.962 63.100 -0.348 0.000 0.822 87 P CB -0.558 30.934 31.700 -0.346 0.000 0.784 88 V N -1.909 117.881 119.914 -0.206 0.000 2.270 88 V HA -0.397 3.707 4.120 -0.027 0.000 0.245 88 V C 1.951 177.969 176.094 -0.127 0.000 1.043 88 V CA 3.869 66.112 62.300 -0.096 0.000 1.014 88 V CB -0.349 31.465 31.823 -0.015 0.000 0.645 88 V HN -0.254 7.759 8.190 -0.135 0.096 0.447 89 M N -2.050 117.445 119.600 -0.176 0.000 2.175 89 M HA -0.349 4.056 4.480 -0.125 0.000 0.264 89 M C 3.081 179.300 176.300 -0.135 0.000 1.063 89 M CA 3.863 59.061 55.300 -0.170 0.000 1.119 89 M CB -0.170 32.263 32.600 -0.279 0.000 1.377 89 M HN 0.229 8.389 8.290 -0.217 0.000 0.415 90 S N -1.700 113.921 115.700 -0.132 0.000 2.419 90 S HA -0.253 4.178 4.470 -0.065 0.000 0.233 90 S C 0.712 175.246 174.600 -0.110 0.000 1.016 90 S CA 2.460 60.602 58.200 -0.097 0.000 0.974 90 S CB -0.268 62.884 63.200 -0.081 0.000 0.786 90 S HN -0.028 8.191 8.310 -0.152 0.000 0.492 91 D N 0.002 120.324 120.400 -0.131 0.000 2.269 91 D HA -0.085 4.530 4.640 -0.041 0.000 0.208 91 D C 0.379 176.635 176.300 -0.073 0.000 0.963 91 D CA 0.541 54.504 54.000 -0.062 0.000 0.864 91 D CB 0.374 41.201 40.800 0.046 0.000 0.936 91 D HN -0.663 7.460 8.370 -0.166 0.148 0.505 92 I N 0.320 120.817 120.570 -0.122 0.000 2.578 92 I HA -0.055 4.016 4.170 -0.166 0.000 0.286 92 I C -1.300 174.678 176.117 -0.232 0.000 1.126 92 I CA -0.944 60.239 61.300 -0.195 0.000 1.380 92 I CB -0.346 37.490 38.000 -0.273 0.000 1.408 92 I HN -0.664 7.310 8.210 -0.122 0.162 0.532 93 P HA -0.204 4.139 4.420 -0.128 0.000 0.218 93 P C 0.742 177.898 177.300 -0.240 0.000 1.148 93 P CA 2.642 65.636 63.100 -0.175 0.000 0.822 93 P CB -0.125 31.495 31.700 -0.134 0.000 0.784 94 A N -4.342 118.230 122.820 -0.413 0.000 1.933 94 A HA -0.272 3.863 4.320 -0.310 0.000 0.218 94 A C 1.810 179.111 177.584 -0.472 0.000 1.175 94 A CA 3.120 54.836 52.037 -0.536 0.000 0.628 94 A CB -0.670 17.671 19.000 -1.099 0.000 0.814 94 A HN 0.296 8.137 8.150 -0.466 0.029 0.444 95 L N -3.597 117.342 121.223 -0.473 0.000 2.083 95 L HA -0.390 3.837 4.340 -0.187 0.000 0.209 95 L C 1.945 178.750 176.870 -0.108 0.000 1.083 95 L CA 2.935 57.638 54.840 -0.229 0.000 0.752 95 L CB -0.581 41.396 42.059 -0.137 0.000 0.899 95 L HN -0.314 7.498 8.230 -0.523 0.104 0.433 96 S N -1.765 113.864 115.700 -0.118 0.000 2.402 96 S HA -0.229 4.217 4.470 -0.039 0.000 0.229 96 S C 1.273 175.844 174.600 -0.048 0.000 1.021 96 S CA 2.860 61.021 58.200 -0.065 0.000 0.974 96 S CB -0.427 62.733 63.200 -0.066 0.000 0.800 96 S HN -0.707 7.395 8.310 -0.164 0.109 0.484 97 D N 0.198 120.557 120.400 -0.068 0.000 2.097 97 D HA -0.128 4.497 4.640 -0.025 0.000 0.197 97 D C 1.839 178.136 176.300 -0.003 0.000 0.984 97 D CA 2.441 56.419 54.000 -0.036 0.000 0.826 97 D CB 0.586 41.358 40.800 -0.045 0.000 0.973 97 D HN -0.584 7.583 8.370 -0.115 0.134 0.460 98 L N -3.243 117.983 121.223 0.005 0.000 2.049 98 L HA -0.042 4.332 4.340 0.057 0.000 0.203 98 L C 0.396 177.297 176.870 0.051 0.000 1.074 98 L CA 1.961 56.833 54.840 0.054 0.000 0.749 98 L CB 0.735 42.866 42.059 0.120 0.000 0.907 98 L HN -0.375 7.835 8.230 -0.033 0.000 0.439 99 I N -8.221 112.375 120.570 0.044 0.000 2.785 99 I HA 0.334 4.533 4.170 0.049 0.000 0.302 99 I C 0.126 176.264 176.117 0.035 0.000 1.069 99 I CA -1.536 59.794 61.300 0.050 0.000 1.045 99 I CB 2.623 40.669 38.000 0.077 0.000 1.236 99 I HN -0.126 8.100 8.210 0.026 0.000 0.429 100 T N 2.617 117.193 114.554 0.036 0.000 2.708 100 T HA -0.215 4.147 4.350 0.020 0.000 0.266 100 T C 0.775 175.496 174.700 0.035 0.000 1.037 100 T CA 2.827 64.944 62.100 0.029 0.000 1.146 100 T CB 0.169 69.054 68.868 0.029 0.000 0.865 100 T HN 0.325 8.589 8.240 0.040 0.000 0.435 101 S N -2.130 113.602 115.700 0.053 0.000 2.556 101 S HA 0.125 4.633 4.470 0.064 0.000 0.271 101 S C -1.519 173.150 174.600 0.115 0.000 1.135 101 S CA -1.252 56.992 58.200 0.075 0.000 0.858 101 S CB 1.610 64.854 63.200 0.073 0.000 1.114 101 S HN -0.634 7.710 8.310 0.057 0.000 0.468 102 M N 3.502 123.204 119.600 0.171 0.000 2.246 102 M HA 0.169 4.777 4.480 0.215 0.000 0.350 102 M C -1.240 175.254 176.300 0.322 0.000 1.406 102 M CA -0.382 55.087 55.300 0.281 0.000 1.089 102 M CB -0.357 32.441 32.600 0.330 0.000 1.782 102 M HN 0.131 8.514 8.290 0.155 0.000 0.457 103 V N 4.899 124.874 119.914 0.102 0.000 2.465 103 V HA -0.020 4.091 4.120 -0.015 0.000 0.279 103 V C -1.346 174.349 176.094 -0.665 0.000 1.045 103 V CA -1.047 61.180 62.300 -0.121 0.000 0.938 103 V CB 2.269 34.042 31.823 -0.083 0.000 0.986 103 V HN -0.001 8.244 8.190 0.093 0.000 0.467 104 A N 6.475 128.980 122.820 -0.524 0.000 2.425 104 A HA -0.054 3.294 4.320 -1.620 0.000 0.242 104 A C -0.866 176.278 177.584 -0.733 0.000 1.077 104 A CA 0.519 52.115 52.037 -0.736 0.000 0.781 104 A CB 0.549 19.495 19.000 -0.090 0.000 1.020 104 A HN 0.235 8.267 8.150 -0.197 0.000 0.494 105 S N 0.646 115.917 115.700 -0.715 0.000 2.806 105 S HA 0.211 4.384 4.470 -0.495 0.000 0.306 105 S C -0.452 173.944 174.600 -0.340 0.000 1.167 105 S CA -1.492 56.402 58.200 -0.511 0.000 0.847 105 S CB 2.317 65.214 63.200 -0.504 0.000 1.216 105 S HN 0.204 8.078 8.310 -0.727 0.000 0.532 106 G N -0.292 108.376 108.800 -0.219 0.000 2.527 106 G HA2 0.040 3.976 3.960 -0.040 0.000 0.248 106 G HA3 0.040 3.966 3.960 -0.056 0.000 0.248 106 G C -1.765 173.025 174.900 -0.183 0.000 1.231 106 G CA -0.288 44.742 45.100 -0.117 0.000 0.838 106 G HN -0.034 8.135 8.290 -0.201 0.000 0.570 107 Y N -0.402 119.855 120.300 -0.072 0.000 2.360 107 Y HA 0.443 5.023 4.550 -0.164 -0.128 0.337 107 Y C -0.378 175.354 175.900 -0.280 0.000 1.039 107 Y CA -0.876 57.113 58.100 -0.184 0.000 1.109 107 Y CB 2.441 40.772 38.460 -0.214 0.000 1.201 107 Y HN 0.072 8.477 8.280 0.208 0.000 0.458 108 D N 1.575 121.851 120.400 -0.207 0.000 2.819 108 D HA 0.294 4.832 4.640 -0.171 0.000 0.232 108 D C -2.349 173.756 176.300 -0.325 0.000 1.160 108 D CA -1.446 52.435 54.000 -0.198 0.000 0.858 108 D CB 3.549 44.339 40.800 -0.018 0.000 1.610 108 D HN 0.610 8.866 8.370 -0.191 0.000 0.481 109 Y N 0.623 120.975 120.300 0.086 0.000 2.331 109 Y HA 0.394 5.078 4.550 0.063 -0.096 0.338 109 Y C -0.088 175.849 175.900 0.063 0.000 0.992 109 Y CA -0.470 57.669 58.100 0.065 0.000 1.121 109 Y CB 1.895 40.383 38.460 0.048 0.000 1.184 109 Y HN 0.206 8.525 8.280 0.066 0.000 0.469 110 R N 2.682 123.304 120.500 0.205 0.000 2.836 110 R HA 0.378 4.800 4.340 0.136 0.000 0.269 110 R C -2.183 174.210 176.300 0.154 0.000 1.010 110 R CA -1.615 54.576 56.100 0.151 0.000 0.930 110 R CB 4.416 34.793 30.300 0.128 0.000 1.218 110 R HN 0.283 8.682 8.270 0.215 0.000 0.473 111 R N -0.614 119.962 120.500 0.127 0.000 2.585 111 R HA 0.274 4.701 4.340 0.146 0.000 0.288 111 R C -2.213 174.142 176.300 0.092 0.000 1.194 111 R CA -0.160 56.018 56.100 0.130 0.000 1.006 111 R CB 2.397 32.788 30.300 0.152 0.000 1.229 111 R HN 0.314 8.647 8.270 0.106 0.000 0.412 112 D N 2.975 123.416 120.400 0.069 0.000 2.615 112 D HA 0.199 4.868 4.640 0.048 0.000 0.274 112 D C -0.656 175.656 176.300 0.020 0.000 1.512 112 D CA 0.491 54.518 54.000 0.045 0.000 0.803 112 D CB 1.018 41.843 40.800 0.042 0.000 1.182 112 D HN 0.309 8.717 8.370 0.063 0.000 0.473 113 D N -0.450 119.954 120.400 0.006 0.000 2.232 113 D HA -0.044 4.585 4.640 -0.019 0.000 0.220 113 D C 0.342 176.655 176.300 0.022 0.000 0.982 113 D CA 2.026 56.017 54.000 -0.016 0.000 0.892 113 D CB 1.469 42.222 40.800 -0.077 0.000 1.040 113 D HN -0.493 8.022 8.370 0.011 -0.138 0.463 114 D N -1.880 118.558 120.400 0.063 0.000 2.628 114 D HA -0.001 4.683 4.640 0.072 0.000 0.258 114 D C 0.767 177.130 176.300 0.104 0.000 1.165 114 D CA 1.003 55.064 54.000 0.102 0.000 0.991 114 D CB 1.505 42.411 40.800 0.176 0.000 1.104 114 D HN -0.274 8.596 8.370 0.070 -0.458 0.438 115 A N -2.990 119.921 122.820 0.152 0.000 1.999 115 A HA 0.366 4.720 4.320 0.057 0.000 0.200 115 A C 0.957 178.574 177.584 0.055 0.000 1.363 115 A CA 0.423 52.514 52.037 0.090 0.000 0.844 115 A CB 2.062 21.115 19.000 0.088 0.000 0.954 115 A HN 0.282 9.030 8.150 0.235 -0.456 0.481 116 G N -1.276 107.592 108.800 0.113 0.000 2.159 116 G HA2 -0.170 3.904 3.960 0.158 0.000 0.227 116 G HA3 -0.170 3.897 3.960 0.054 -0.075 0.227 116 G C 0.105 174.989 174.900 -0.027 0.000 0.986 116 G CA 0.162 45.312 45.100 0.084 0.000 0.651 116 G HN -0.344 8.235 8.290 0.216 -0.159 0.523 117 L N -1.740 119.336 121.223 -0.246 0.000 2.650 117 L HA 0.101 4.298 4.340 -0.238 0.000 0.235 117 L C -0.750 175.816 176.870 -0.507 0.000 1.149 117 L CA 0.309 54.893 54.840 -0.426 0.000 0.887 117 L CB -0.339 41.374 42.059 -0.577 0.000 1.021 117 L HN 0.113 8.135 8.230 -0.268 0.047 0.441 118 W N -3.945 117.356 121.300 0.002 0.000 2.615 118 W HA -0.032 4.625 4.660 -0.005 0.000 0.423 118 W C -1.015 175.502 176.519 -0.003 0.000 1.666 118 W CA -0.845 56.496 57.345 -0.007 0.000 1.717 118 W CB 1.267 30.712 29.460 -0.024 0.000 1.696 118 W HN -0.686 7.363 8.180 0.016 0.141 0.701 119 S N -0.893 114.964 115.700 0.262 0.000 2.519 119 S HA 0.326 4.869 4.470 0.120 0.000 0.309 119 S C -1.364 173.315 174.600 0.132 0.000 1.100 119 S CA -0.448 57.835 58.200 0.138 0.000 1.059 119 S CB 1.599 64.844 63.200 0.074 0.000 1.008 119 S HN 0.079 8.570 8.310 0.303 0.000 0.478 120 S N 4.729 120.517 115.700 0.147 0.000 2.541 120 S HA 0.864 5.548 4.470 0.034 -0.194 0.280 120 S C -1.847 172.834 174.600 0.136 0.000 1.112 120 S CA -1.182 57.090 58.200 0.121 0.000 0.925 120 S CB 3.713 67.066 63.200 0.255 0.000 1.067 120 S HN 0.146 8.552 8.310 0.161 0.000 0.479 121 A N 2.699 125.543 122.820 0.039 0.000 2.304 121 A HA 0.390 4.863 4.320 0.255 0.000 0.314 121 A C -2.310 175.224 177.584 -0.083 0.000 1.187 121 A CA -1.695 50.407 52.037 0.108 0.000 0.810 121 A CB 2.502 21.628 19.000 0.211 0.000 1.183 121 A HN 0.995 9.075 8.150 -0.116 0.000 0.487 122 D N 5.801 126.136 120.400 -0.108 0.000 2.373 122 D HA 0.497 5.085 4.640 -0.330 -0.146 0.227 122 D C -1.364 174.792 176.300 -0.240 0.000 1.091 122 D CA 0.203 54.079 54.000 -0.206 0.000 0.840 122 D CB 1.946 42.743 40.800 -0.005 0.000 1.060 122 D HN 0.593 8.902 8.370 -0.101 0.000 0.502 123 L N 5.528 126.554 121.223 -0.329 0.000 2.307 123 L HA 0.385 4.574 4.340 -0.252 0.000 0.284 123 L C -2.207 174.494 176.870 -0.282 0.000 1.023 123 L CA -0.965 53.712 54.840 -0.271 0.000 0.810 123 L CB 3.501 45.438 42.059 -0.202 0.000 1.231 123 L HN 0.800 8.777 8.230 -0.421 0.000 0.423 124 T N 8.506 122.976 114.554 -0.140 0.000 2.807 124 T HA 0.483 5.031 4.350 0.086 -0.146 0.279 124 T C -1.725 173.019 174.700 0.073 0.000 0.993 124 T CA -0.797 61.325 62.100 0.037 0.000 0.970 124 T CB 1.623 70.567 68.868 0.127 0.000 0.950 124 T HN 0.169 8.284 8.240 -0.210 0.000 0.441 125 Y N 5.071 125.297 120.300 -0.123 0.000 2.350 125 Y HA 0.083 4.526 4.550 -0.179 0.000 0.338 125 Y C -2.062 173.801 175.900 -0.061 0.000 0.961 125 Y CA -1.104 56.920 58.100 -0.127 0.000 1.100 125 Y CB 3.452 41.839 38.460 -0.122 0.000 1.179 125 Y HN 0.856 9.139 8.280 0.180 0.105 0.454 126 V N 5.337 125.177 119.914 -0.124 0.000 2.398 126 V HA 0.272 4.552 4.120 0.041 -0.136 0.286 126 V C -0.836 175.282 176.094 0.040 0.000 1.026 126 V CA -0.708 61.586 62.300 -0.010 0.000 0.868 126 V CB 1.481 33.330 31.823 0.043 0.000 0.982 126 V HN 0.272 8.240 8.190 -0.371 0.000 0.443 127 I N 7.976 128.613 120.570 0.111 0.000 2.392 127 I HA 0.285 4.550 4.170 0.159 0.000 0.295 127 I C 0.343 176.547 176.117 0.146 0.000 0.985 127 I CA -1.861 59.542 61.300 0.171 0.000 1.221 127 I CB 0.168 38.358 38.000 0.316 0.000 1.366 127 I HN 0.653 8.912 8.210 0.083 0.000 0.467 128 T N 3.108 117.755 114.554 0.154 0.000 4.458 128 T HA -0.425 3.991 4.350 0.110 0.000 0.317 128 T C -0.399 174.362 174.700 0.103 0.000 0.916 128 T CA 1.256 63.425 62.100 0.115 0.000 2.068 128 T CB -1.272 67.652 68.868 0.093 0.000 1.908 128 T HN 0.462 8.799 8.240 0.162 0.000 0.934 129 Y N 0.523 120.819 120.300 -0.008 0.000 2.165 129 Y HA -0.336 4.195 4.550 -0.031 0.000 0.286 129 Y C -1.098 174.790 175.900 -0.020 0.000 1.155 129 Y CA 2.564 60.648 58.100 -0.028 0.000 1.164 129 Y CB 0.726 39.155 38.460 -0.053 0.000 0.978 129 Y HN -0.056 8.319 8.280 0.241 0.049 0.513 130 E N 0.000 120.255 120.200 0.091 0.000 2.725 130 E HA 0.000 4.316 4.350 -0.057 0.000 0.291 130 E CA 0.000 56.408 56.400 0.013 0.000 0.976 130 E CB 0.000 29.720 29.700 0.033 0.000 0.812 130 E HN 0.000 8.474 8.360 0.191 0.000 0.440