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 1xn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLITPDELK SYSVFESVKT RPDELLKQDI LEATADIILK VGHDFSDAEY DATA SEQUENCE IPLPETVRLA LLKLSQFYAL INGDESIIKG YTTEKIGDYS YTLGDGSSLQ DATA SEQUENCE KPDVYALIKD YVKPADPDLE GIEAKVRMRS I 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 4.565 4.480 0.142 0.000 0.227 1 M C 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 L N 4.851 126.141 121.223 0.112 0.000 2.628 2 L HA -0.098 4.260 4.340 0.029 0.000 0.292 2 L C -1.018 175.861 176.870 0.014 0.000 1.250 2 L CA 2.007 56.880 54.840 0.056 0.000 0.892 2 L CB 0.082 42.179 42.059 0.065 0.000 1.138 2 L HN 0.248 8.564 8.230 0.143 0.000 0.502 3 L N 1.787 122.996 121.223 -0.022 0.000 2.678 3 L HA 0.373 4.707 4.340 -0.009 0.000 0.250 3 L C -1.394 175.455 176.870 -0.035 0.000 1.455 3 L CA -1.045 53.781 54.840 -0.024 0.000 0.823 3 L CB 0.242 42.283 42.059 -0.029 0.000 1.107 3 L HN -0.336 7.863 8.230 -0.053 0.000 0.514 4 I N -1.920 118.635 120.570 -0.025 0.000 2.389 4 I HA 0.259 4.407 4.170 -0.037 0.000 0.288 4 I C -0.565 175.546 176.117 -0.010 0.000 0.999 4 I CA -1.108 60.176 61.300 -0.027 0.000 1.129 4 I CB 2.013 39.994 38.000 -0.032 0.000 1.288 4 I HN -0.432 7.770 8.210 -0.012 0.000 0.444 5 T N 6.741 121.288 114.554 -0.010 0.000 2.937 5 T HA 0.066 4.417 4.350 0.001 0.000 0.316 5 T C -0.184 174.523 174.700 0.011 0.000 1.079 5 T CA -0.640 61.460 62.100 -0.000 0.000 1.131 5 T CB -0.191 68.676 68.868 -0.002 0.000 1.000 5 T HN 0.313 8.542 8.240 -0.018 0.000 0.549 6 P HA -0.027 4.411 4.420 0.030 0.000 0.220 6 P C 0.827 178.147 177.300 0.033 0.000 1.152 6 P CA 1.830 64.945 63.100 0.026 0.000 0.812 6 P CB 0.330 32.043 31.700 0.021 0.000 0.792 7 D N -2.112 118.304 120.400 0.026 0.000 2.144 7 D HA -0.326 4.334 4.640 0.033 0.000 0.200 7 D C 2.040 178.363 176.300 0.039 0.000 0.978 7 D CA 3.855 57.873 54.000 0.030 0.000 0.833 7 D CB -1.003 39.810 40.800 0.021 0.000 0.961 7 D HN 0.376 8.758 8.370 0.019 0.000 0.470 8 E N -1.257 118.962 120.200 0.031 0.000 2.160 8 E HA -0.215 4.156 4.350 0.036 0.000 0.195 8 E C 2.206 178.848 176.600 0.070 0.000 0.991 8 E CA 2.628 59.049 56.400 0.035 0.000 0.810 8 E CB -0.605 29.098 29.700 0.006 0.000 0.742 8 E HN 0.379 8.752 8.360 0.021 0.000 0.466 9 L N -1.458 119.810 121.223 0.074 0.000 2.027 9 L HA -0.223 4.202 4.340 0.140 0.000 0.206 9 L C 1.216 178.167 176.870 0.135 0.000 1.074 9 L CA 3.235 58.143 54.840 0.115 0.000 0.745 9 L CB -0.222 41.895 42.059 0.096 0.000 0.898 9 L HN -0.868 7.264 8.230 0.056 0.132 0.433 10 K N -2.126 118.332 120.400 0.096 0.000 2.211 10 K HA -0.322 4.056 4.320 0.097 0.000 0.203 10 K C 1.858 178.504 176.600 0.076 0.000 1.050 10 K CA 2.746 59.084 56.287 0.084 0.000 0.945 10 K CB -0.768 31.770 32.500 0.063 0.000 0.732 10 K HN -0.669 7.551 8.250 0.077 0.075 0.451 11 S N -1.304 114.447 115.700 0.086 0.000 2.382 11 S HA -0.206 4.297 4.470 0.056 0.000 0.228 11 S C 1.386 176.064 174.600 0.130 0.000 1.027 11 S CA 2.866 61.117 58.200 0.085 0.000 0.991 11 S CB 0.159 63.404 63.200 0.075 0.000 0.823 11 S HN -0.006 8.138 8.310 0.083 0.216 0.469 12 Y N -0.820 119.482 120.300 0.003 0.000 2.503 12 Y HA 0.134 4.676 4.550 -0.013 0.000 0.278 12 Y C -0.932 174.964 175.900 -0.006 0.000 1.111 12 Y CA -0.170 57.928 58.100 -0.003 0.000 1.270 12 Y CB 1.287 39.750 38.460 0.005 0.000 1.063 12 Y HN -0.751 7.578 8.280 0.252 0.102 0.548 13 S N 0.045 115.763 115.700 0.029 0.000 2.422 13 S HA 0.104 4.472 4.470 -0.169 0.000 0.298 13 S C 0.043 174.601 174.600 -0.069 0.000 1.118 13 S CA -1.712 56.470 58.200 -0.030 0.000 1.083 13 S CB 0.380 63.667 63.200 0.144 0.000 0.971 13 S HN -0.168 8.010 8.310 0.123 0.206 0.478 14 V N 3.583 123.357 119.914 -0.234 0.000 3.219 14 V HA 0.194 4.250 4.120 -0.107 0.000 0.377 14 V C -1.834 174.125 176.094 -0.225 0.000 1.275 14 V CA -0.803 61.368 62.300 -0.215 0.000 1.366 14 V CB -1.374 30.294 31.823 -0.258 0.000 1.282 14 V HN 0.188 8.149 8.190 -0.381 0.000 0.487 15 F N 1.856 121.788 119.950 -0.030 0.000 2.420 15 F HA 0.220 4.733 4.527 -0.024 0.000 0.342 15 F C 0.374 176.167 175.800 -0.013 0.000 1.113 15 F CA -1.417 56.570 58.000 -0.022 0.000 1.059 15 F CB 2.076 41.063 39.000 -0.022 0.000 1.128 15 F HN -0.815 7.449 8.300 0.105 0.099 0.475 16 E N 6.398 126.732 120.200 0.223 0.000 2.110 16 E HA -0.423 3.980 4.350 0.088 0.000 0.193 16 E C 1.304 177.955 176.600 0.086 0.000 0.988 16 E CA 3.963 60.431 56.400 0.114 0.000 0.804 16 E CB 0.170 29.920 29.700 0.084 0.000 0.745 16 E HN 0.706 9.226 8.360 0.267 0.000 0.458 17 S N -1.256 114.489 115.700 0.075 0.000 2.368 17 S HA -0.244 4.298 4.470 0.007 -0.068 0.225 17 S C 1.954 176.566 174.600 0.021 0.000 1.030 17 S CA 3.525 61.729 58.200 0.006 0.000 0.999 17 S CB -0.221 62.926 63.200 -0.087 0.000 0.844 17 S HN 0.340 8.708 8.310 0.107 0.006 0.459 18 V N 0.062 120.016 119.914 0.065 0.000 2.548 18 V HA -0.313 3.833 4.120 0.042 0.000 0.249 18 V C 0.893 177.030 176.094 0.072 0.000 1.055 18 V CA 2.501 64.847 62.300 0.077 0.000 1.065 18 V CB -0.447 31.461 31.823 0.142 0.000 0.681 18 V HN -0.015 8.171 8.190 0.127 0.081 0.462 19 K N -2.267 118.181 120.400 0.079 0.000 2.001 19 K HA -0.260 4.094 4.320 0.055 0.000 0.208 19 K C 1.668 178.292 176.600 0.040 0.000 1.048 19 K CA 2.787 59.108 56.287 0.057 0.000 0.932 19 K CB 0.329 32.862 32.500 0.055 0.000 0.715 19 K HN -0.075 8.030 8.250 0.102 0.206 0.437 20 T N -2.698 111.878 114.554 0.037 0.000 2.684 20 T HA -0.299 4.065 4.350 0.023 0.000 0.267 20 T C 1.057 175.770 174.700 0.021 0.000 1.036 20 T CA 2.080 64.195 62.100 0.025 0.000 1.148 20 T CB 0.002 68.883 68.868 0.022 0.000 0.863 20 T HN 0.212 8.354 8.240 0.043 0.124 0.436 21 R N 3.545 124.058 120.500 0.021 0.000 2.474 21 R HA -0.230 4.118 4.340 0.013 0.000 0.290 21 R C -1.647 174.664 176.300 0.019 0.000 0.918 21 R CA 0.380 56.491 56.100 0.017 0.000 1.130 21 R CB 0.283 30.595 30.300 0.019 0.000 0.881 21 R HN -0.621 7.663 8.270 0.023 0.000 0.416 22 P HA 0.171 4.600 4.420 0.014 0.000 0.277 22 P C 0.033 177.341 177.300 0.013 0.000 1.240 22 P CA -0.943 62.165 63.100 0.013 0.000 0.798 22 P CB 0.909 32.614 31.700 0.010 0.000 0.979 23 D N 1.684 122.092 120.400 0.013 0.000 2.149 23 D HA -0.441 4.208 4.640 0.016 0.000 0.198 23 D C 1.953 178.258 176.300 0.009 0.000 0.990 23 D CA 4.601 58.608 54.000 0.013 0.000 0.839 23 D CB -0.464 40.343 40.800 0.011 0.000 0.948 23 D HN 0.389 8.766 8.370 0.013 0.000 0.460 24 E N -0.762 119.442 120.200 0.007 0.000 2.085 24 E HA -0.316 4.036 4.350 0.004 0.000 0.194 24 E C 1.966 178.567 176.600 0.003 0.000 0.994 24 E CA 2.707 59.110 56.400 0.005 0.000 0.801 24 E CB -0.775 28.927 29.700 0.004 0.000 0.743 24 E HN 0.572 8.933 8.360 0.008 0.004 0.453 25 L N -0.543 120.682 121.223 0.004 0.000 2.049 25 L HA -0.198 4.140 4.340 -0.003 0.000 0.203 25 L C 2.267 179.137 176.870 0.000 0.000 1.074 25 L CA 2.092 56.932 54.840 0.000 0.000 0.749 25 L CB 0.081 42.142 42.059 0.002 0.000 0.907 25 L HN -0.636 7.500 8.230 0.006 0.098 0.439 26 L N -1.249 119.979 121.223 0.008 0.000 2.151 26 L HA -0.569 3.780 4.340 0.017 0.000 0.215 26 L C 2.322 179.198 176.870 0.009 0.000 1.084 26 L CA 3.626 58.474 54.840 0.015 0.000 0.764 26 L CB -0.799 41.274 42.059 0.024 0.000 0.891 26 L HN 0.864 8.982 8.230 0.011 0.119 0.435 27 K N -0.977 119.426 120.400 0.005 0.000 2.001 27 K HA -0.384 3.940 4.320 0.006 0.000 0.208 27 K C 2.270 178.866 176.600 -0.007 0.000 1.048 27 K CA 4.346 60.635 56.287 0.003 0.000 0.932 27 K CB -0.420 32.082 32.500 0.003 0.000 0.715 27 K HN 0.016 8.254 8.250 0.005 0.015 0.437 28 Q N -1.954 117.838 119.800 -0.012 0.000 2.135 28 Q HA -0.359 3.968 4.340 -0.022 0.000 0.204 28 Q C 2.238 178.209 176.000 -0.049 0.000 0.981 28 Q CA 3.815 59.602 55.803 -0.025 0.000 0.856 28 Q CB -0.485 28.239 28.738 -0.023 0.000 0.902 28 Q HN -0.458 7.745 8.270 -0.008 0.062 0.425 29 D N 0.040 120.413 120.400 -0.046 0.000 2.091 29 D HA -0.178 4.380 4.640 -0.138 0.000 0.199 29 D C 2.295 178.557 176.300 -0.063 0.000 0.980 29 D CA 2.558 56.511 54.000 -0.078 0.000 0.831 29 D CB 0.158 40.938 40.800 -0.032 0.000 0.987 29 D HN 0.201 8.364 8.370 -0.026 0.191 0.460 30 I N 0.519 121.082 120.570 -0.011 0.000 2.151 30 I HA -0.628 3.564 4.170 0.038 0.000 0.243 30 I C 1.984 178.103 176.117 0.003 0.000 1.080 30 I CA 4.334 65.643 61.300 0.014 0.000 1.339 30 I CB 0.026 38.039 38.000 0.023 0.000 1.039 30 I HN 0.374 8.450 8.210 -0.003 0.132 0.409 31 L N -2.438 118.779 121.223 -0.009 0.000 2.046 31 L HA -0.464 3.885 4.340 0.016 0.000 0.208 31 L C 2.327 179.179 176.870 -0.030 0.000 1.077 31 L CA 3.296 58.133 54.840 -0.006 0.000 0.747 31 L CB -0.809 41.246 42.059 -0.006 0.000 0.896 31 L HN 0.426 8.539 8.230 -0.013 0.109 0.432 32 E N -0.997 119.153 120.200 -0.083 0.000 2.204 32 E HA -0.336 3.951 4.350 -0.104 0.000 0.195 32 E C 2.012 178.520 176.600 -0.153 0.000 0.990 32 E CA 3.054 59.361 56.400 -0.154 0.000 0.821 32 E CB -0.345 29.191 29.700 -0.274 0.000 0.750 32 E HN -0.247 7.865 8.360 -0.089 0.195 0.477 33 A N -1.276 121.495 122.820 -0.081 0.000 1.874 33 A HA -0.202 4.182 4.320 0.107 0.000 0.214 33 A C 1.651 179.281 177.584 0.077 0.000 1.189 33 A CA 3.131 55.202 52.037 0.056 0.000 0.615 33 A CB -0.595 18.485 19.000 0.133 0.000 0.830 33 A HN -0.124 7.830 8.150 -0.063 0.157 0.443 34 T N 0.214 114.804 114.554 0.059 0.000 2.833 34 T HA -0.413 4.000 4.350 0.105 0.000 0.269 34 T C 1.515 176.246 174.700 0.052 0.000 1.054 34 T CA 4.091 66.240 62.100 0.081 0.000 1.135 34 T CB -0.221 68.705 68.868 0.097 0.000 0.869 34 T HN -0.245 7.950 8.240 0.041 0.070 0.466 35 A N -0.287 122.548 122.820 0.024 0.000 1.986 35 A HA -0.320 3.999 4.320 -0.001 0.000 0.220 35 A C 1.771 179.365 177.584 0.017 0.000 1.171 35 A CA 3.298 55.339 52.037 0.007 0.000 0.640 35 A CB -0.891 18.104 19.000 -0.010 0.000 0.811 35 A HN 0.032 8.179 8.150 0.011 0.009 0.451 36 D N -1.289 119.139 120.400 0.046 0.000 2.110 36 D HA -0.139 4.531 4.640 0.051 0.000 0.202 36 D C 1.951 178.276 176.300 0.042 0.000 0.975 36 D CA 2.881 56.918 54.000 0.062 0.000 0.839 36 D CB 0.286 41.156 40.800 0.117 0.000 0.996 36 D HN -0.600 7.672 8.370 0.058 0.133 0.464 37 I N 0.604 121.206 120.570 0.054 0.000 2.208 37 I HA -0.575 3.616 4.170 0.035 0.000 0.245 37 I C 2.097 178.219 176.117 0.008 0.000 1.097 37 I CA 4.231 65.560 61.300 0.049 0.000 1.363 37 I CB -0.052 38.005 38.000 0.095 0.000 1.051 37 I HN -0.681 7.520 8.210 0.073 0.053 0.413 38 I N -0.412 120.147 120.570 -0.019 0.000 2.264 38 I HA -0.431 3.735 4.170 -0.201 -0.116 0.248 38 I C 2.363 178.420 176.117 -0.100 0.000 1.111 38 I CA 4.297 65.529 61.300 -0.113 0.000 1.382 38 I CB -0.026 37.903 38.000 -0.118 0.000 1.060 38 I HN 0.805 8.893 8.210 0.011 0.129 0.418 39 L N -1.388 119.802 121.223 -0.055 0.000 2.179 39 L HA -0.381 3.911 4.340 -0.081 0.000 0.208 39 L C 1.380 178.219 176.870 -0.052 0.000 1.096 39 L CA 2.430 57.238 54.840 -0.054 0.000 0.779 39 L CB -0.129 41.917 42.059 -0.021 0.000 0.922 39 L HN -0.619 7.480 8.230 -0.026 0.115 0.443 40 K N -2.319 118.063 120.400 -0.030 0.000 2.057 40 K HA -0.247 4.076 4.320 0.004 0.000 0.207 40 K C 1.778 178.334 176.600 -0.074 0.000 1.049 40 K CA 2.957 59.226 56.287 -0.031 0.000 0.931 40 K CB 0.346 32.828 32.500 -0.029 0.000 0.714 40 K HN 0.124 8.153 8.250 -0.016 0.212 0.440 41 V N -8.410 111.461 119.914 -0.071 0.000 3.506 41 V HA 0.118 4.213 4.120 -0.042 0.000 0.263 41 V C 0.449 176.435 176.094 -0.180 0.000 1.203 41 V CA -0.319 61.952 62.300 -0.049 0.000 1.133 41 V CB 0.365 32.218 31.823 0.051 0.000 0.802 41 V HN -0.111 8.043 8.190 -0.061 0.000 0.459 42 G N -0.048 108.613 108.800 -0.232 0.000 2.305 42 G HA2 -0.401 3.416 3.960 -0.248 0.000 0.287 42 G HA3 -0.401 3.303 3.960 -0.428 0.000 0.287 42 G C -0.844 173.648 174.900 -0.681 0.000 1.036 42 G CA 0.937 45.803 45.100 -0.389 0.000 0.887 42 G HN -0.206 7.810 8.290 -0.150 0.184 0.505 43 H N -1.921 117.068 119.070 -0.134 0.000 3.038 43 H HA 0.223 4.709 4.556 -0.116 0.000 0.362 43 H C -2.498 172.618 175.328 -0.354 0.000 1.167 43 H CA -1.438 54.505 56.048 -0.175 0.000 1.197 43 H CB 3.621 33.317 29.762 -0.110 0.000 1.840 43 H HN 0.162 8.233 8.280 -0.187 0.096 0.540 44 D N 0.448 120.764 120.400 -0.140 0.000 2.425 44 D HA 0.139 4.518 4.640 -0.434 0.000 0.240 44 D C -0.840 175.369 176.300 -0.152 0.000 1.080 44 D CA -1.026 52.831 54.000 -0.239 0.000 0.836 44 D CB 1.405 42.161 40.800 -0.072 0.000 1.125 44 D HN 0.081 8.455 8.370 0.007 0.000 0.525 45 F N 3.502 123.503 119.950 0.086 0.000 2.574 45 F HA -0.117 4.465 4.527 0.091 0.000 0.332 45 F C -0.211 175.617 175.800 0.048 0.000 1.289 45 F CA 0.565 58.588 58.000 0.038 0.000 1.029 45 F CB -1.706 37.255 39.000 -0.064 0.000 1.346 45 F HN 0.438 8.237 8.300 -0.835 0.000 0.647 46 S N 1.506 117.328 115.700 0.202 0.000 2.655 46 S HA -0.018 4.525 4.470 0.121 0.000 0.231 46 S C 0.064 174.745 174.600 0.136 0.000 1.044 46 S CA 0.464 58.745 58.200 0.136 0.000 0.910 46 S CB 1.217 64.473 63.200 0.093 0.000 0.833 46 S HN -0.145 8.298 8.310 0.221 0.000 0.581 47 D N 2.412 122.910 120.400 0.164 0.000 2.502 47 D HA -0.089 4.610 4.640 0.099 0.000 0.249 47 D C 0.418 176.806 176.300 0.146 0.000 1.188 47 D CA 1.029 55.117 54.000 0.146 0.000 0.890 47 D CB 1.012 41.911 40.800 0.166 0.000 1.140 47 D HN -0.129 8.353 8.370 0.187 0.000 0.505 48 A N 4.537 127.412 122.820 0.092 0.000 2.125 48 A HA -0.263 4.092 4.320 0.059 0.000 0.219 48 A C 0.668 178.296 177.584 0.074 0.000 1.156 48 A CA 2.388 54.464 52.037 0.067 0.000 0.671 48 A CB 0.055 19.081 19.000 0.043 0.000 0.794 48 A HN 0.318 8.513 8.150 0.074 0.000 0.459 49 E N -4.946 115.314 120.200 0.100 0.000 2.445 49 E HA -0.176 4.218 4.350 0.074 0.000 0.189 49 E C -0.642 176.075 176.600 0.194 0.000 1.069 49 E CA 0.122 56.585 56.400 0.105 0.000 0.871 49 E CB -0.562 29.183 29.700 0.075 0.000 0.991 49 E HN -0.064 8.310 8.360 0.104 0.049 0.481 50 Y N -1.189 119.133 120.300 0.037 0.000 2.713 50 Y HA 0.112 4.684 4.550 0.038 0.000 0.276 50 Y C -2.910 173.051 175.900 0.102 0.000 1.047 50 Y CA 0.283 58.416 58.100 0.056 0.000 1.215 50 Y CB 0.636 39.128 38.460 0.052 0.000 1.134 50 Y HN -0.303 7.897 8.280 0.187 0.192 0.577 51 I N 3.346 123.819 120.570 -0.161 0.000 2.925 51 I HA 0.353 4.317 4.170 -0.344 0.000 0.296 51 I C -1.992 173.946 176.117 -0.298 0.000 1.413 51 I CA -2.684 58.471 61.300 -0.243 0.000 0.932 51 I CB 0.646 38.593 38.000 -0.087 0.000 1.873 51 I HN 0.096 8.263 8.210 -0.072 0.000 0.619 52 P HA 0.059 4.374 4.420 -0.175 0.000 0.274 52 P C -1.742 175.338 177.300 -0.367 0.000 1.237 52 P CA -0.307 62.643 63.100 -0.250 0.000 0.793 52 P CB 0.771 32.431 31.700 -0.067 0.000 0.977 53 L N 0.186 121.250 121.223 -0.265 0.000 2.475 53 L HA 0.352 4.461 4.340 -0.384 0.000 0.253 53 L C -1.884 174.841 176.870 -0.242 0.000 1.483 53 L CA -2.361 52.307 54.840 -0.288 0.000 0.869 53 L CB 1.195 43.117 42.059 -0.228 0.000 1.086 53 L HN 0.023 8.144 8.230 -0.182 0.000 0.514 54 P HA 0.308 4.614 4.420 -0.191 0.000 0.276 54 P C -0.314 176.841 177.300 -0.242 0.000 1.261 54 P CA -1.063 61.873 63.100 -0.274 0.000 0.800 54 P CB 1.339 32.790 31.700 -0.415 0.000 1.066 55 E N -1.057 119.031 120.200 -0.186 0.000 2.268 55 E HA -0.366 3.882 4.350 -0.171 0.000 0.195 55 E C 1.692 178.191 176.600 -0.168 0.000 0.995 55 E CA 3.388 59.690 56.400 -0.163 0.000 0.836 55 E CB 0.082 29.709 29.700 -0.122 0.000 0.763 55 E HN 0.540 8.806 8.360 -0.156 0.000 0.491 56 T N -2.706 111.731 114.554 -0.195 0.000 2.668 56 T HA -0.269 4.012 4.350 -0.116 0.000 0.262 56 T C 1.599 176.195 174.700 -0.175 0.000 1.045 56 T CA 3.594 65.590 62.100 -0.173 0.000 1.152 56 T CB -0.757 67.990 68.868 -0.203 0.000 0.864 56 T HN 0.087 8.161 8.240 -0.232 0.027 0.419 57 V N 3.453 123.215 119.914 -0.255 0.000 2.261 57 V HA -0.500 3.543 4.120 -0.129 0.000 0.246 57 V C 2.229 178.237 176.094 -0.143 0.000 1.047 57 V CA 4.371 66.553 62.300 -0.198 0.000 1.015 57 V CB -0.734 30.913 31.823 -0.294 0.000 0.642 57 V HN -0.242 7.728 8.190 -0.366 0.000 0.446 58 R N -0.927 119.467 120.500 -0.177 0.000 2.103 58 R HA -0.369 3.894 4.340 -0.128 0.000 0.242 58 R C 2.756 178.976 176.300 -0.133 0.000 1.142 58 R CA 3.781 59.791 56.100 -0.151 0.000 0.960 58 R CB -0.340 29.854 30.300 -0.176 0.000 0.858 58 R HN -0.094 8.045 8.270 -0.219 0.000 0.439 59 L N -0.900 120.238 121.223 -0.141 0.000 2.072 59 L HA -0.218 4.021 4.340 -0.168 0.000 0.205 59 L C 0.935 177.794 176.870 -0.019 0.000 1.079 59 L CA 2.411 57.185 54.840 -0.109 0.000 0.752 59 L CB -0.662 41.335 42.059 -0.104 0.000 0.906 59 L HN -0.174 7.776 8.230 -0.152 0.189 0.436 60 A N 0.224 123.027 122.820 -0.029 0.000 1.902 60 A HA -0.260 4.072 4.320 0.021 0.000 0.217 60 A C 2.287 179.893 177.584 0.036 0.000 1.181 60 A CA 3.343 55.384 52.037 0.005 0.000 0.623 60 A CB -0.741 18.251 19.000 -0.012 0.000 0.818 60 A HN 0.798 8.703 8.150 -0.065 0.205 0.443 61 L N -1.654 119.582 121.223 0.022 0.000 2.109 61 L HA -0.177 4.212 4.340 0.081 0.000 0.207 61 L C 2.037 178.956 176.870 0.081 0.000 1.086 61 L CA 2.301 57.173 54.840 0.054 0.000 0.760 61 L CB -0.937 41.138 42.059 0.028 0.000 0.910 61 L HN 0.877 8.975 8.230 -0.016 0.123 0.437 62 L N -0.031 121.226 121.223 0.058 0.000 2.046 62 L HA -0.436 3.974 4.340 0.116 0.000 0.208 62 L C 2.946 179.936 176.870 0.200 0.000 1.077 62 L CA 3.458 58.367 54.840 0.115 0.000 0.747 62 L CB -0.382 41.699 42.059 0.037 0.000 0.896 62 L HN 0.458 8.494 8.230 0.007 0.198 0.432 63 K N -0.612 119.893 120.400 0.176 0.000 2.007 63 K HA -0.242 4.216 4.320 0.229 0.000 0.206 63 K C 2.666 179.380 176.600 0.190 0.000 1.047 63 K CA 3.201 59.600 56.287 0.186 0.000 0.937 63 K CB 0.085 32.666 32.500 0.135 0.000 0.718 63 K HN 0.253 8.464 8.250 0.124 0.114 0.438 64 L N -0.705 120.613 121.223 0.157 0.000 1.989 64 L HA -0.460 3.962 4.340 0.137 0.000 0.211 64 L C 1.742 178.833 176.870 0.368 0.000 1.071 64 L CA 3.538 58.507 54.840 0.214 0.000 0.749 64 L CB -0.060 42.103 42.059 0.173 0.000 0.890 64 L HN 0.126 8.317 8.230 0.119 0.111 0.431 65 S N -1.200 114.658 115.700 0.263 0.000 2.383 65 S HA -0.416 4.216 4.470 0.269 0.000 0.229 65 S C 2.244 176.974 174.600 0.216 0.000 1.030 65 S CA 2.749 61.088 58.200 0.231 0.000 1.002 65 S CB -0.148 63.141 63.200 0.147 0.000 0.829 65 S HN 0.674 8.970 8.310 0.198 0.134 0.467 66 Q N 2.252 122.185 119.800 0.222 0.000 2.167 66 Q HA -0.243 4.209 4.340 0.187 0.000 0.202 66 Q C 2.491 178.584 176.000 0.155 0.000 0.970 66 Q CA 2.728 58.659 55.803 0.215 0.000 0.855 66 Q CB -0.095 28.800 28.738 0.262 0.000 0.911 66 Q HN -0.117 8.088 8.270 0.228 0.201 0.438 67 F N 1.714 121.673 119.950 0.015 0.000 2.060 67 F HA -0.377 4.071 4.527 -0.132 0.000 0.295 67 F C 1.511 177.184 175.800 -0.212 0.000 1.120 67 F CA 3.443 61.365 58.000 -0.129 0.000 1.205 67 F CB -0.048 38.841 39.000 -0.185 0.000 0.986 67 F HN 0.200 8.495 8.300 0.355 0.219 0.470 68 Y N -0.571 119.502 120.300 -0.378 0.000 2.089 68 Y HA -0.521 3.356 4.550 -1.122 0.000 0.282 68 Y C 2.787 178.469 175.900 -0.362 0.000 1.139 68 Y CA 3.994 61.772 58.100 -0.537 0.000 1.123 68 Y CB -0.380 38.036 38.460 -0.072 0.000 0.980 68 Y HN 0.201 8.717 8.280 0.394 0.000 0.493 69 A N -2.144 120.685 122.820 0.016 0.000 2.032 69 A HA -0.272 4.117 4.320 -0.005 -0.072 0.221 69 A C 1.557 179.060 177.584 -0.135 0.000 1.165 69 A CA 2.489 54.513 52.037 -0.023 0.000 0.645 69 A CB -0.681 18.339 19.000 0.034 0.000 0.807 69 A HN 0.221 8.307 8.150 0.118 0.135 0.453 70 L N -1.855 119.204 121.223 -0.274 0.000 2.072 70 L HA -0.151 3.916 4.340 -0.455 0.000 0.205 70 L C 0.553 177.173 176.870 -0.417 0.000 1.079 70 L CA 2.920 57.470 54.840 -0.483 0.000 0.752 70 L CB 0.482 42.079 42.059 -0.770 0.000 0.906 70 L HN -0.752 7.166 8.230 -0.271 0.149 0.436 71 I N -9.416 110.874 120.570 -0.467 0.000 3.864 71 I HA 0.015 4.051 4.170 -0.224 0.000 0.326 71 I C -1.292 174.768 176.117 -0.096 0.000 1.444 71 I CA -0.178 60.925 61.300 -0.329 0.000 1.195 71 I CB -1.233 36.406 38.000 -0.601 0.000 1.124 71 I HN -0.421 7.321 8.210 -0.624 0.094 0.407 72 N N 0.560 119.205 118.700 -0.091 0.000 2.684 72 N HA 0.121 4.904 4.740 0.071 0.000 0.220 72 N C 0.842 176.348 175.510 -0.007 0.000 1.037 72 N CA 1.410 54.462 53.050 0.002 0.000 0.975 72 N CB 2.804 41.293 38.487 0.003 0.000 1.426 72 N HN -0.709 7.394 8.380 -0.148 0.188 0.450 73 G N 1.485 110.264 108.800 -0.034 0.000 4.662 73 G HA2 0.316 4.271 3.960 -0.009 0.000 0.328 73 G HA3 0.316 4.268 3.960 -0.015 0.000 0.328 73 G C -2.851 172.026 174.900 -0.037 0.000 1.451 73 G CA -0.432 44.654 45.100 -0.022 0.000 1.154 73 G HN -0.575 7.679 8.290 -0.059 0.000 0.547 74 D N 0.771 121.146 120.400 -0.043 0.000 2.592 74 D HA 0.316 4.925 4.640 -0.052 0.000 0.259 74 D C 1.238 177.525 176.300 -0.021 0.000 1.144 74 D CA -1.745 52.226 54.000 -0.049 0.000 1.080 74 D CB 2.360 43.113 40.800 -0.079 0.000 1.225 74 D HN -0.719 7.632 8.370 -0.032 0.000 0.619 75 E N 0.527 120.718 120.200 -0.016 0.000 2.020 75 E HA -0.231 4.119 4.350 -0.000 0.000 0.229 75 E C 0.303 176.902 176.600 -0.001 0.000 1.022 75 E CA 2.568 58.966 56.400 -0.004 0.000 0.903 75 E CB 0.373 30.073 29.700 -0.000 0.000 0.812 75 E HN 0.523 8.870 8.360 -0.021 0.000 0.529 76 S N -3.084 112.617 115.700 0.001 0.000 2.606 76 S HA 0.122 4.595 4.470 0.005 0.000 0.156 76 S C -1.359 173.245 174.600 0.007 0.000 1.308 76 S CA -0.644 57.559 58.200 0.005 0.000 1.228 76 S CB 0.654 63.858 63.200 0.006 0.000 1.568 76 S HN -0.005 8.305 8.310 -0.000 0.000 0.397 77 I N 1.185 121.760 120.570 0.008 0.000 2.634 77 I HA -0.039 4.273 4.170 0.017 -0.131 0.284 77 I C 0.413 176.535 176.117 0.008 0.000 1.124 77 I CA 0.097 61.408 61.300 0.018 0.000 1.417 77 I CB 0.941 38.963 38.000 0.037 0.000 1.396 77 I HN -0.372 7.841 8.210 0.005 0.000 0.571 78 I N 7.689 128.259 120.570 -0.001 0.000 2.720 78 I HA -0.054 4.113 4.170 -0.006 0.000 0.287 78 I C -1.233 174.822 176.117 -0.103 0.000 1.090 78 I CA 0.805 62.091 61.300 -0.023 0.000 1.384 78 I CB 1.111 39.109 38.000 -0.004 0.000 1.420 78 I HN 0.347 8.563 8.210 0.010 0.000 0.575 79 K N 2.035 122.364 120.400 -0.118 0.000 2.660 79 K HA 0.228 4.342 4.320 -0.343 0.000 0.285 79 K C -1.058 175.423 176.600 -0.197 0.000 0.997 79 K CA -0.830 55.311 56.287 -0.243 0.000 0.861 79 K CB 2.908 35.232 32.500 -0.292 0.000 1.469 79 K HN -0.051 8.169 8.250 -0.050 0.000 0.395 80 G N 2.928 111.555 108.800 -0.288 0.000 2.477 80 G HA2 -0.231 3.358 3.960 -0.620 0.000 0.290 80 G HA3 -0.231 3.514 3.960 -0.360 0.000 0.290 80 G C 1.664 176.359 174.900 -0.342 0.000 0.700 80 G CA 0.835 45.685 45.100 -0.417 0.000 1.304 80 G HN 0.426 8.527 8.290 -0.315 0.000 0.289 81 Y N 0.746 121.021 120.300 -0.041 0.000 2.298 81 Y HA -0.300 4.232 4.550 -0.030 0.000 0.287 81 Y C 0.509 176.396 175.900 -0.020 0.000 1.164 81 Y CA 1.578 59.660 58.100 -0.028 0.000 1.229 81 Y CB -0.373 38.073 38.460 -0.023 0.000 0.977 81 Y HN 0.257 8.208 8.280 -0.549 0.000 0.538 82 T N -1.290 113.233 114.554 -0.052 0.000 3.337 82 T HA 0.173 4.576 4.350 0.088 0.000 0.299 82 T C -1.372 173.273 174.700 -0.092 0.000 0.998 82 T CA -0.365 61.766 62.100 0.053 0.000 0.948 82 T CB 0.083 69.113 68.868 0.270 0.000 1.170 82 T HN -0.305 7.471 8.240 -0.725 0.029 0.508 83 T N 2.277 116.723 114.554 -0.180 0.000 2.927 83 T HA 0.177 4.470 4.350 -0.096 0.000 0.286 83 T C -1.421 173.228 174.700 -0.085 0.000 1.040 83 T CA -1.463 60.552 62.100 -0.141 0.000 1.010 83 T CB 1.800 70.543 68.868 -0.209 0.000 1.177 83 T HN -0.379 7.557 8.240 -0.231 0.165 0.546 84 E N 0.292 120.461 120.200 -0.053 0.000 2.700 84 E HA 0.055 4.393 4.350 -0.020 0.000 0.253 84 E C -0.691 175.914 176.600 0.008 0.000 1.175 84 E CA -0.781 55.607 56.400 -0.020 0.000 1.010 84 E CB 1.113 30.807 29.700 -0.011 0.000 1.284 84 E HN 0.204 8.534 8.360 -0.050 0.000 0.557 85 K N 0.278 120.707 120.400 0.048 0.000 2.379 85 K HA -0.212 4.242 4.320 0.223 0.000 0.284 85 K C -0.444 176.286 176.600 0.216 0.000 1.044 85 K CA 1.314 57.700 56.287 0.166 0.000 0.974 85 K CB -0.339 32.225 32.500 0.106 0.000 0.962 85 K HN 0.176 8.439 8.250 0.020 0.000 0.474 86 I N 1.929 122.720 120.570 0.369 0.000 4.092 86 I HA 0.270 4.605 4.170 0.275 0.000 0.245 86 I C -0.024 176.416 176.117 0.538 0.000 1.044 86 I CA -1.507 59.994 61.300 0.335 0.000 1.433 86 I CB 3.329 41.420 38.000 0.151 0.000 1.312 86 I HN -0.178 8.297 8.210 0.441 0.000 0.417 87 G N -0.864 108.136 108.800 0.333 0.000 4.876 87 G HA2 0.194 4.384 3.960 0.383 0.000 0.219 87 G HA3 0.194 4.253 3.960 0.165 0.000 0.219 87 G C -1.461 173.507 174.900 0.113 0.000 0.877 87 G CA 0.068 45.325 45.100 0.262 0.000 0.718 87 G HN 0.031 8.445 8.290 0.206 0.000 0.518 88 D N 0.126 120.611 120.400 0.141 0.000 2.511 88 D HA 0.023 4.595 4.640 -0.112 0.000 0.283 88 D C -0.853 175.462 176.300 0.024 0.000 1.198 88 D CA -0.999 52.999 54.000 -0.002 0.000 1.097 88 D CB 2.245 43.056 40.800 0.017 0.000 1.160 88 D HN -0.529 7.977 8.370 0.228 0.000 0.589 89 Y N -2.404 117.943 120.300 0.077 0.000 2.537 89 Y HA 0.093 4.705 4.550 0.105 0.000 0.303 89 Y C -0.017 175.923 175.900 0.066 0.000 1.176 89 Y CA -0.353 57.793 58.100 0.077 0.000 1.273 89 Y CB -0.087 38.397 38.460 0.040 0.000 1.110 89 Y HN 0.058 8.427 8.280 0.148 0.000 0.518 90 S N -1.738 114.063 115.700 0.170 0.000 2.298 90 S HA -0.119 4.364 4.470 0.022 0.000 0.245 90 S C -0.349 174.315 174.600 0.106 0.000 1.230 90 S CA 0.434 58.627 58.200 -0.012 0.000 1.009 90 S CB 1.174 64.178 63.200 -0.327 0.000 1.019 90 S HN -0.675 7.622 8.310 0.147 0.101 0.459 91 Y N -5.773 114.538 120.300 0.019 0.000 3.078 91 Y HA -0.377 4.293 4.550 -0.038 -0.142 0.202 91 Y C -1.310 174.587 175.900 -0.006 0.000 1.322 91 Y CA 0.462 58.550 58.100 -0.021 0.000 1.118 91 Y CB -3.122 35.303 38.460 -0.057 0.000 1.343 91 Y HN -0.367 7.614 8.280 -0.498 0.000 0.499 92 T N 0.789 115.395 114.554 0.087 0.000 2.817 92 T HA -0.162 4.382 4.350 0.081 -0.146 0.295 92 T C -0.243 174.488 174.700 0.051 0.000 0.958 92 T CA 2.155 64.294 62.100 0.065 0.000 1.157 92 T CB 0.366 69.255 68.868 0.036 0.000 0.898 92 T HN -0.177 8.082 8.240 0.032 0.000 0.536 93 L N 5.752 127.004 121.223 0.048 0.000 2.466 93 L HA 0.064 4.415 4.340 0.018 0.000 0.257 93 L C 1.464 178.347 176.870 0.021 0.000 1.189 93 L CA -0.793 54.064 54.840 0.027 0.000 0.813 93 L CB 0.610 42.684 42.059 0.026 0.000 1.118 93 L HN -0.287 7.976 8.230 0.056 0.000 0.471 94 G N -1.331 107.478 108.800 0.015 0.000 2.470 94 G HA2 -0.315 3.652 3.960 0.013 0.000 0.220 94 G HA3 -0.315 3.652 3.960 0.012 0.000 0.220 94 G C 0.456 175.365 174.900 0.015 0.000 1.121 94 G CA 2.017 47.125 45.100 0.014 0.000 0.766 94 G HN 0.573 8.869 8.290 0.011 0.000 0.553 95 D N -0.509 119.902 120.400 0.018 0.000 2.271 95 D HA -0.026 4.623 4.640 0.015 0.000 0.206 95 D C 0.438 176.748 176.300 0.017 0.000 0.967 95 D CA 0.314 54.325 54.000 0.018 0.000 0.867 95 D CB 0.370 41.183 40.800 0.021 0.000 0.960 95 D HN -0.059 8.289 8.370 0.020 0.033 0.509 96 G N -1.521 107.291 108.800 0.020 0.000 2.181 96 G HA2 -0.267 3.752 3.960 0.020 0.000 0.152 96 G HA3 -0.267 3.701 3.960 0.012 0.000 0.152 96 G C -1.430 173.484 174.900 0.024 0.000 1.026 96 G CA -0.253 44.858 45.100 0.019 0.000 0.699 96 G HN -0.643 7.530 8.290 0.023 0.131 0.497 97 S N -0.180 115.542 115.700 0.036 0.000 2.525 97 S HA 0.175 4.667 4.470 0.038 0.000 0.290 97 S C -0.213 174.434 174.600 0.077 0.000 1.152 97 S CA -1.249 56.980 58.200 0.048 0.000 1.072 97 S CB 1.469 64.698 63.200 0.049 0.000 1.027 97 S HN -0.441 7.890 8.310 0.036 0.000 0.500 98 S N 3.772 119.531 115.700 0.098 0.000 3.983 98 S HA -0.010 4.561 4.470 0.168 0.000 0.194 98 S C -0.176 174.545 174.600 0.202 0.000 1.464 98 S CA -0.912 57.391 58.200 0.171 0.000 1.021 98 S CB -0.957 62.371 63.200 0.214 0.000 1.424 98 S HN 0.369 8.726 8.310 0.078 0.000 0.473 99 L N 2.994 124.315 121.223 0.164 0.000 2.780 99 L HA -0.315 4.109 4.340 0.140 0.000 0.275 99 L C -1.003 176.017 176.870 0.251 0.000 1.153 99 L CA 1.281 56.217 54.840 0.159 0.000 0.993 99 L CB 0.178 42.279 42.059 0.070 0.000 1.319 99 L HN -0.626 7.630 8.230 0.135 0.055 0.479 100 Q N 4.250 124.171 119.800 0.202 0.000 2.252 100 Q HA 0.161 4.624 4.340 0.205 0.000 0.256 100 Q C -0.694 175.118 176.000 -0.313 0.000 1.020 100 Q CA -1.617 54.237 55.803 0.086 0.000 0.913 100 Q CB 2.775 31.507 28.738 -0.011 0.000 1.286 100 Q HN -0.484 7.867 8.270 0.136 0.000 0.480 101 K N 1.117 121.019 120.400 -0.830 0.000 2.508 101 K HA -0.165 1.964 4.320 -3.651 0.000 0.273 101 K C -1.142 174.954 176.600 -0.839 0.000 0.964 101 K CA 0.621 55.976 56.287 -1.554 0.000 0.948 101 K CB -0.475 31.523 32.500 -0.837 0.000 0.917 101 K HN 0.350 8.311 8.250 -0.481 0.000 0.512 102 P HA 0.039 4.330 4.420 -0.215 0.000 0.307 102 P C -1.512 175.685 177.300 -0.171 0.000 1.306 102 P CA -0.619 62.307 63.100 -0.289 0.000 0.742 102 P CB 0.781 32.388 31.700 -0.155 0.000 1.349 103 D N 0.818 121.177 120.400 -0.069 0.000 2.434 103 D HA 0.221 4.848 4.640 -0.022 0.000 0.275 103 D C -0.375 175.942 176.300 0.028 0.000 1.172 103 D CA -0.314 53.676 54.000 -0.016 0.000 0.916 103 D CB -0.236 40.560 40.800 -0.007 0.000 1.041 103 D HN 0.164 8.509 8.370 -0.042 0.000 0.501 104 V N -2.884 117.055 119.914 0.042 0.000 3.276 104 V HA 0.243 4.390 4.120 0.045 0.000 0.319 104 V C 0.133 176.274 176.094 0.078 0.000 1.427 104 V CA -0.912 61.417 62.300 0.049 0.000 1.102 104 V CB 1.108 32.946 31.823 0.025 0.000 1.020 104 V HN -0.135 8.075 8.190 0.034 0.000 0.456 105 Y N 3.225 123.517 120.300 -0.014 0.000 2.224 105 Y HA -0.470 4.085 4.550 0.008 0.000 0.289 105 Y C 0.647 176.556 175.900 0.015 0.000 1.146 105 Y CA 4.252 62.352 58.100 0.000 0.000 1.182 105 Y CB -0.510 37.944 38.460 -0.010 0.000 0.983 105 Y HN -0.129 8.230 8.280 0.227 0.057 0.524 106 A N -3.001 119.952 122.820 0.222 0.000 2.015 106 A HA -0.180 4.245 4.320 0.175 0.000 0.219 106 A C 1.352 178.966 177.584 0.050 0.000 1.163 106 A CA 2.743 54.866 52.037 0.142 0.000 0.646 106 A CB -1.298 17.776 19.000 0.125 0.000 0.806 106 A HN 0.145 8.431 8.150 0.226 0.000 0.448 107 L N -2.409 118.830 121.223 0.028 0.000 2.027 107 L HA -0.235 4.100 4.340 -0.007 0.000 0.206 107 L C 2.204 179.053 176.870 -0.035 0.000 1.074 107 L CA 2.329 57.163 54.840 -0.010 0.000 0.745 107 L CB 0.031 42.079 42.059 -0.017 0.000 0.898 107 L HN -0.605 7.505 8.230 0.046 0.147 0.433 108 I N -7.518 113.023 120.570 -0.048 0.000 3.059 108 I HA -0.118 4.046 4.170 -0.010 0.000 0.270 108 I C 1.407 177.504 176.117 -0.034 0.000 1.238 108 I CA 2.033 63.312 61.300 -0.036 0.000 1.478 108 I CB -0.260 37.711 38.000 -0.048 0.000 1.097 108 I HN -0.023 8.155 8.210 -0.054 0.000 0.455 109 K N 0.950 121.286 120.400 -0.105 0.000 2.286 109 K HA -0.349 3.849 4.320 -0.203 0.000 0.203 109 K C 2.084 178.706 176.600 0.036 0.000 1.045 109 K CA 3.276 59.508 56.287 -0.093 0.000 0.935 109 K CB -0.777 31.709 32.500 -0.023 0.000 0.737 109 K HN 0.362 8.310 8.250 -0.105 0.238 0.460 110 D N -1.063 119.397 120.400 0.100 0.000 2.194 110 D HA -0.101 4.616 4.640 0.129 0.000 0.204 110 D C 0.852 177.353 176.300 0.335 0.000 0.964 110 D CA 2.639 56.755 54.000 0.194 0.000 0.846 110 D CB 0.635 41.566 40.800 0.217 0.000 0.962 110 D HN -0.573 7.808 8.370 0.073 0.033 0.490 111 Y N -3.128 117.184 120.300 0.021 0.000 2.681 111 Y HA 0.177 4.774 4.550 0.078 0.000 0.267 111 Y C -0.933 175.010 175.900 0.073 0.000 1.166 111 Y CA -1.344 56.798 58.100 0.069 0.000 1.209 111 Y CB 0.810 39.330 38.460 0.099 0.000 1.161 111 Y HN -0.080 8.235 8.280 0.322 0.158 0.534 112 V N -0.260 119.731 119.914 0.128 0.000 2.649 112 V HA -0.120 4.040 4.120 0.066 0.000 0.292 112 V C 0.463 176.598 176.094 0.068 0.000 1.055 112 V CA -0.350 61.980 62.300 0.049 0.000 1.023 112 V CB 1.043 32.821 31.823 -0.076 0.000 0.992 112 V HN -0.837 7.236 8.190 0.104 0.179 0.480 113 K N 7.521 127.978 120.400 0.094 0.000 2.321 113 K HA -0.151 4.264 4.320 0.159 0.000 0.266 113 K C -1.597 175.038 176.600 0.058 0.000 1.215 113 K CA 0.188 56.545 56.287 0.118 0.000 1.225 113 K CB -0.857 31.715 32.500 0.120 0.000 0.827 113 K HN 0.211 8.511 8.250 0.084 0.000 0.478 114 P HA 0.087 4.522 4.420 0.024 0.000 0.289 114 P C -1.269 176.042 177.300 0.019 0.000 1.299 114 P CA -0.782 62.330 63.100 0.020 0.000 0.766 114 P CB 1.350 33.051 31.700 0.001 0.000 1.226 115 A N -0.169 122.658 122.820 0.012 0.000 3.079 115 A HA 0.170 4.498 4.320 0.012 0.000 0.315 115 A C -1.194 176.391 177.584 0.001 0.000 1.334 115 A CA -0.490 51.553 52.037 0.010 0.000 1.048 115 A CB -0.567 18.440 19.000 0.013 0.000 1.156 115 A HN 0.170 8.327 8.150 0.011 0.000 0.523 116 D N 2.183 122.579 120.400 -0.006 0.000 2.350 116 D HA 0.364 4.997 4.640 -0.011 0.000 0.245 116 D C -1.454 174.836 176.300 -0.017 0.000 1.036 116 D CA -2.443 51.548 54.000 -0.015 0.000 0.848 116 D CB 2.618 43.403 40.800 -0.026 0.000 1.307 116 D HN -0.320 8.047 8.370 -0.005 0.000 0.469 117 P HA 0.014 4.425 4.420 -0.014 0.000 0.312 117 P C -0.261 177.023 177.300 -0.026 0.000 1.307 117 P CA -0.757 62.333 63.100 -0.017 0.000 0.738 117 P CB 0.804 32.495 31.700 -0.014 0.000 1.422 118 D N -1.418 118.968 120.400 -0.024 0.000 2.538 118 D HA 0.085 4.702 4.640 -0.038 0.000 0.234 118 D C 0.267 176.549 176.300 -0.030 0.000 1.191 118 D CA -0.057 53.925 54.000 -0.030 0.000 0.828 118 D CB -0.663 40.121 40.800 -0.026 0.000 0.981 118 D HN 0.237 8.595 8.370 -0.019 0.000 0.490 119 L N -5.476 115.730 121.223 -0.029 0.000 2.341 119 L HA 0.177 4.503 4.340 -0.023 0.000 0.214 119 L C 0.702 177.553 176.870 -0.032 0.000 1.115 119 L CA -0.138 54.687 54.840 -0.026 0.000 0.820 119 L CB -0.186 41.860 42.059 -0.021 0.000 0.944 119 L HN -0.476 7.633 8.230 -0.028 0.104 0.452 120 E N 0.629 120.804 120.200 -0.041 0.000 2.516 120 E HA -0.207 4.116 4.350 -0.046 0.000 0.270 120 E C 0.697 177.270 176.600 -0.045 0.000 1.130 120 E CA 0.087 56.457 56.400 -0.050 0.000 1.023 120 E CB 0.911 30.569 29.700 -0.071 0.000 1.004 120 E HN -0.594 7.716 8.360 -0.044 0.024 0.463 121 G N 1.560 110.333 108.800 -0.045 0.000 2.635 121 G HA2 -0.092 3.850 3.960 -0.031 0.000 0.289 121 G HA3 -0.092 3.847 3.960 -0.035 0.000 0.289 121 G C -0.647 174.228 174.900 -0.041 0.000 0.705 121 G CA 0.577 45.655 45.100 -0.038 0.000 2.034 121 G HN 0.215 8.476 8.290 -0.048 0.000 0.519 122 I N 3.716 124.264 120.570 -0.037 0.000 2.797 122 I HA 0.001 4.146 4.170 -0.041 0.000 0.307 122 I C -0.461 175.640 176.117 -0.027 0.000 1.033 122 I CA -0.907 60.371 61.300 -0.036 0.000 1.071 122 I CB 2.130 40.107 38.000 -0.040 0.000 1.255 122 I HN -0.428 7.756 8.210 -0.033 0.006 0.445 123 E N -1.054 119.131 120.200 -0.025 0.000 3.673 123 E HA -0.354 3.985 4.350 -0.019 0.000 0.309 123 E C -0.833 175.756 176.600 -0.017 0.000 0.819 123 E CA 1.150 57.538 56.400 -0.019 0.000 1.111 123 E CB -0.738 28.952 29.700 -0.017 0.000 1.561 123 E HN 0.577 8.920 8.360 -0.028 0.000 0.450 124 A N -2.931 119.878 122.820 -0.019 0.000 1.909 124 A HA -0.150 4.162 4.320 -0.013 0.000 0.210 124 A C 1.295 178.870 177.584 -0.014 0.000 1.273 124 A CA 1.939 53.966 52.037 -0.016 0.000 0.654 124 A CB 0.167 19.156 19.000 -0.017 0.000 0.945 124 A HN 0.027 8.094 8.150 -0.023 0.070 0.471 125 K N -0.435 119.955 120.400 -0.016 0.000 2.009 125 K HA -0.277 4.037 4.320 -0.010 0.000 0.210 125 K C 1.922 178.516 176.600 -0.011 0.000 1.049 125 K CA 3.184 59.464 56.287 -0.013 0.000 0.929 125 K CB -0.541 31.949 32.500 -0.016 0.000 0.714 125 K HN 0.126 8.364 8.250 -0.021 0.000 0.440 126 V N -1.044 118.862 119.914 -0.013 0.000 2.231 126 V HA -0.513 3.601 4.120 -0.009 0.000 0.248 126 V C 1.903 177.992 176.094 -0.009 0.000 1.054 126 V CA 4.291 66.584 62.300 -0.011 0.000 1.015 126 V CB -0.669 31.146 31.823 -0.013 0.000 0.638 126 V HN 0.119 8.299 8.190 -0.017 0.000 0.444 127 R N -2.639 117.855 120.500 -0.010 0.000 2.178 127 R HA -0.382 3.953 4.340 -0.008 0.000 0.257 127 R C 2.524 178.820 176.300 -0.006 0.000 1.163 127 R CA 3.386 59.481 56.100 -0.008 0.000 0.981 127 R CB -0.479 29.816 30.300 -0.009 0.000 0.878 127 R HN -0.232 8.032 8.270 -0.011 0.000 0.454 128 M N -1.125 118.471 119.600 -0.006 0.000 2.257 128 M HA -0.075 4.403 4.480 -0.004 0.000 0.260 128 M C 2.358 178.656 176.300 -0.004 0.000 1.102 128 M CA 2.047 57.344 55.300 -0.005 0.000 1.169 128 M CB 0.005 32.602 32.600 -0.005 0.000 1.323 128 M HN -0.474 7.675 8.290 -0.008 0.137 0.447 129 R N -0.829 119.668 120.500 -0.004 0.000 2.226 129 R HA -0.306 4.033 4.340 -0.001 0.000 0.246 129 R C 2.113 178.412 176.300 -0.003 0.000 1.161 129 R CA 2.500 58.598 56.100 -0.003 0.000 0.997 129 R CB -0.700 29.599 30.300 -0.003 0.000 0.870 129 R HN 0.694 8.840 8.270 -0.005 0.121 0.465 130 S N -2.355 113.343 115.700 -0.004 0.000 2.362 130 S HA -0.128 4.340 4.470 -0.003 0.000 0.221 130 S C 0.748 175.346 174.600 -0.003 0.000 1.032 130 S CA 1.491 59.689 58.200 -0.003 0.000 0.973 130 S CB 0.422 63.619 63.200 -0.004 0.000 0.849 130 S HN 0.033 8.206 8.310 -0.005 0.134 0.465 131 I N 0.000 120.568 120.570 -0.003 0.000 2.984 131 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 131 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 131 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 131 I HN 0.000 8.129 8.210 -0.003 0.079 0.494