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 1joq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQLLRKSEA QAKKEKLNIW SEDNADSGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 2.513 117.064 114.554 -0.004 0.000 2.929 2 T HA 0.238 4.585 4.350 -0.005 0.000 0.284 2 T C -0.627 174.068 174.700 -0.008 0.000 1.014 2 T CA -0.442 61.655 62.100 -0.005 0.000 1.051 2 T CB 1.066 69.932 68.868 -0.003 0.000 1.028 2 T HN -0.187 8.051 8.240 -0.004 0.000 0.485 3 S N 3.211 118.904 115.700 -0.011 0.000 2.537 3 S HA -0.045 4.415 4.470 -0.017 0.000 0.286 3 S C -0.077 174.512 174.600 -0.018 0.000 1.299 3 S CA 0.363 58.553 58.200 -0.017 0.000 1.067 3 S CB 0.571 63.759 63.200 -0.021 0.000 0.864 3 S HN 0.028 8.332 8.310 -0.010 0.000 0.494 4 T N 0.048 114.589 114.554 -0.021 0.000 2.879 4 T HA 0.219 4.558 4.350 -0.019 0.000 0.290 4 T C -0.642 174.040 174.700 -0.030 0.000 0.993 4 T CA -0.341 61.747 62.100 -0.021 0.000 0.975 4 T CB 1.467 70.326 68.868 -0.013 0.000 0.981 4 T HN -0.055 8.172 8.240 -0.022 0.000 0.439 5 K N 3.955 124.333 120.400 -0.037 0.000 2.158 5 K HA 0.239 4.529 4.320 -0.050 0.000 0.243 5 K C -1.414 175.166 176.600 -0.034 0.000 1.079 5 K CA -0.545 55.712 56.287 -0.050 0.000 0.920 5 K CB 1.384 33.837 32.500 -0.078 0.000 1.400 5 K HN 0.118 8.348 8.250 -0.033 0.000 0.561 6 K N -0.089 120.289 120.400 -0.037 0.000 2.316 6 K HA 0.191 4.513 4.320 0.003 0.000 0.251 6 K C -0.617 175.997 176.600 0.022 0.000 0.934 6 K CA -0.694 55.591 56.287 -0.003 0.000 0.802 6 K CB 0.776 33.281 32.500 0.008 0.000 1.171 6 K HN 0.152 8.365 8.250 -0.062 0.000 0.426 7 L N -0.408 120.852 121.223 0.062 0.000 5.860 7 L HA -0.411 4.014 4.340 0.143 0.000 0.263 7 L C -1.160 175.793 176.870 0.138 0.000 1.188 7 L CA 1.003 55.919 54.840 0.127 0.000 1.395 7 L CB 0.295 42.453 42.059 0.164 0.000 2.166 7 L HN 0.399 8.661 8.230 0.052 0.000 0.889 8 H N 1.487 120.629 119.070 0.120 0.000 2.581 8 H HA 0.176 4.784 4.556 0.087 0.000 0.308 8 H C -0.995 174.418 175.328 0.142 0.000 1.040 8 H CA -0.611 55.509 56.048 0.121 0.000 1.231 8 H CB 0.745 30.592 29.762 0.143 0.000 1.396 8 H HN 0.249 8.718 8.280 0.315 0.000 0.467 9 K N 6.664 127.054 120.400 -0.017 0.000 2.227 9 K HA 0.239 4.770 4.320 0.117 -0.140 0.280 9 K C -0.603 176.067 176.600 0.117 0.000 1.041 9 K CA -0.686 55.632 56.287 0.050 0.000 0.905 9 K CB 1.006 33.471 32.500 -0.058 0.000 1.068 9 K HN 0.416 8.538 8.250 -0.212 0.000 0.470 10 E N 3.709 124.037 120.200 0.214 0.000 2.256 10 E HA 0.561 5.035 4.350 0.206 0.000 0.267 10 E C -2.132 174.581 176.600 0.188 0.000 0.892 10 E CA -3.180 53.381 56.400 0.269 0.000 0.775 10 E CB 1.839 31.856 29.700 0.528 0.000 1.207 10 E HN -0.022 8.458 8.360 0.201 0.000 0.420 11 P HA 0.189 4.643 4.420 0.057 0.000 0.274 11 P C -1.584 175.776 177.300 0.101 0.000 1.246 11 P CA -0.349 62.797 63.100 0.077 0.000 0.795 11 P CB 0.862 32.585 31.700 0.038 0.000 1.006 12 A N -1.445 121.411 122.820 0.060 0.000 2.567 12 A HA 0.660 5.181 4.320 0.118 -0.130 0.289 12 A C -1.782 175.826 177.584 0.040 0.000 1.177 12 A CA -1.130 50.950 52.037 0.071 0.000 0.694 12 A CB 3.661 22.666 19.000 0.009 0.000 1.292 12 A HN -0.154 8.018 8.150 0.036 0.000 0.425 13 T N -0.377 114.208 114.554 0.051 0.000 2.887 13 T HA 0.314 4.680 4.350 0.027 0.000 0.288 13 T C -1.675 173.048 174.700 0.040 0.000 1.021 13 T CA -1.227 60.897 62.100 0.040 0.000 1.000 13 T CB 2.579 71.475 68.868 0.046 0.000 1.034 13 T HN -0.090 8.278 8.240 0.079 -0.081 0.467 14 L N 5.083 126.323 121.223 0.028 0.000 2.334 14 L HA 0.073 4.431 4.340 0.031 0.000 0.286 14 L C -0.782 176.109 176.870 0.035 0.000 1.108 14 L CA -0.126 54.731 54.840 0.028 0.000 0.875 14 L CB -0.265 41.803 42.059 0.015 0.000 1.246 14 L HN 0.338 8.582 8.230 0.022 0.000 0.439 15 I N 7.438 128.038 120.570 0.050 0.000 2.260 15 I HA -0.166 4.029 4.170 0.041 0.000 0.237 15 I C 0.235 176.376 176.117 0.040 0.000 1.075 15 I CA 2.219 63.548 61.300 0.048 0.000 1.376 15 I CB 0.881 38.919 38.000 0.065 0.000 1.107 15 I HN 0.221 8.468 8.210 0.062 0.000 0.420 16 K N -2.820 117.606 120.400 0.044 0.000 2.636 16 K HA 0.167 4.504 4.320 0.028 0.000 0.286 16 K C -1.982 174.641 176.600 0.039 0.000 1.100 16 K CA -0.430 55.878 56.287 0.035 0.000 0.991 16 K CB 2.310 34.829 32.500 0.031 0.000 1.323 16 K HN -0.549 7.735 8.250 0.056 0.000 0.478 17 A N 6.241 129.081 122.820 0.033 0.000 2.440 17 A HA 0.042 4.390 4.320 0.046 0.000 0.251 17 A C -1.046 176.556 177.584 0.029 0.000 1.089 17 A CA 0.823 52.881 52.037 0.036 0.000 0.779 17 A CB 0.502 19.520 19.000 0.031 0.000 1.022 17 A HN 0.344 8.510 8.150 0.027 0.000 0.492 18 I N 1.647 122.235 120.570 0.029 0.000 2.834 18 I HA 0.084 4.261 4.170 0.011 0.000 0.239 18 I C 0.057 176.178 176.117 0.007 0.000 1.073 18 I CA 1.541 62.850 61.300 0.014 0.000 1.459 18 I CB 0.945 38.951 38.000 0.011 0.000 1.288 18 I HN 0.078 8.311 8.210 0.038 0.000 0.455 19 D N -2.456 117.949 120.400 0.009 0.000 2.624 19 D HA 0.275 4.917 4.640 0.004 0.000 0.257 19 D C 1.574 177.894 176.300 0.034 0.000 1.167 19 D CA -1.572 52.432 54.000 0.007 0.000 1.086 19 D CB 0.811 41.601 40.800 -0.017 0.000 1.210 19 D HN -0.660 7.719 8.370 0.015 0.000 0.631 20 G N -2.822 106.000 108.800 0.038 0.000 2.430 20 G HA2 -0.153 3.866 3.960 0.098 0.000 0.216 20 G HA3 -0.153 3.841 3.960 0.055 0.000 0.216 20 G C -1.031 173.900 174.900 0.052 0.000 1.146 20 G CA 1.677 46.815 45.100 0.064 0.000 0.793 20 G HN 0.445 8.749 8.290 0.022 0.000 0.537 21 D N -3.526 116.895 120.400 0.035 0.000 2.615 21 D HA 0.054 4.714 4.640 0.033 0.000 0.236 21 D C -1.260 175.061 176.300 0.035 0.000 1.233 21 D CA -1.930 52.090 54.000 0.035 0.000 0.829 21 D CB -1.176 39.648 40.800 0.040 0.000 1.024 21 D HN -0.193 8.193 8.370 0.028 0.000 0.490 22 T N 1.869 116.447 114.554 0.039 0.000 3.237 22 T HA 0.700 5.326 4.350 0.056 -0.242 0.319 22 T C -1.735 173.000 174.700 0.057 0.000 1.037 22 T CA -0.071 62.057 62.100 0.046 0.000 1.048 22 T CB 3.200 72.087 68.868 0.031 0.000 1.081 22 T HN -0.738 7.446 8.240 0.041 0.080 0.455 23 V N 0.051 120.017 119.914 0.087 0.000 2.851 23 V HA 0.483 4.724 4.120 0.066 -0.082 0.307 23 V C -2.459 173.716 176.094 0.136 0.000 1.129 23 V CA -2.545 59.808 62.300 0.087 0.000 0.932 23 V CB 2.899 34.762 31.823 0.066 0.000 1.024 23 V HN 0.719 8.979 8.190 0.116 0.000 0.426 24 K N 5.232 125.700 120.400 0.113 0.000 2.285 24 K HA 0.599 5.231 4.320 0.192 -0.197 0.286 24 K C -0.508 176.184 176.600 0.153 0.000 1.072 24 K CA -0.198 56.176 56.287 0.145 0.000 0.913 24 K CB 0.383 32.940 32.500 0.094 0.000 1.067 24 K HN -0.129 8.170 8.250 0.082 0.000 0.479 25 L N 2.631 123.992 121.223 0.229 0.000 2.256 25 L HA 0.967 5.516 4.340 0.110 -0.143 0.261 25 L C -0.959 176.039 176.870 0.213 0.000 1.022 25 L CA -1.835 53.103 54.840 0.163 0.000 0.828 25 L CB 3.812 45.912 42.059 0.069 0.000 1.374 25 L HN 0.067 8.515 8.230 0.363 0.000 0.436 26 M N -1.278 118.423 119.600 0.167 0.000 2.336 26 M HA 0.204 4.925 4.480 0.209 -0.116 0.342 26 M C -2.029 174.424 176.300 0.254 0.000 1.128 26 M CA -0.708 54.704 55.300 0.185 0.000 1.016 26 M CB 2.782 35.446 32.600 0.107 0.000 1.665 26 M HN -0.165 8.166 8.290 0.118 0.030 0.445 27 Y N 6.569 126.959 120.300 0.151 0.000 2.329 27 Y HA 0.197 4.822 4.550 0.126 0.000 0.328 27 Y C -0.845 175.127 175.900 0.120 0.000 0.992 27 Y CA -0.511 57.685 58.100 0.160 0.000 1.151 27 Y CB 1.632 40.260 38.460 0.280 0.000 1.150 27 Y HN 0.146 8.551 8.280 0.326 0.070 0.450 28 K N 8.198 128.341 120.400 -0.429 0.000 3.078 28 K HA -0.416 3.754 4.320 -0.250 0.000 0.261 28 K C -0.605 175.955 176.600 -0.066 0.000 0.947 28 K CA 0.633 56.747 56.287 -0.289 0.000 0.702 28 K CB -1.435 30.838 32.500 -0.379 0.000 1.318 28 K HN 0.876 8.827 8.250 -0.497 0.000 0.473 29 G N -4.006 104.787 108.800 -0.012 0.000 2.256 29 G HA2 -0.364 3.616 3.960 0.033 0.000 0.272 29 G HA3 -0.364 3.606 3.960 0.016 0.000 0.272 29 G C -1.098 173.846 174.900 0.073 0.000 1.076 29 G CA -0.135 44.983 45.100 0.030 0.000 0.882 29 G HN 0.033 8.304 8.290 -0.020 0.007 0.497 30 Q N -1.168 118.709 119.800 0.130 0.000 2.650 30 Q HA 0.199 4.607 4.340 0.114 0.000 0.239 30 Q C -2.289 173.830 176.000 0.199 0.000 0.893 30 Q CA -2.963 52.937 55.803 0.162 0.000 0.755 30 Q CB 1.918 30.784 28.738 0.214 0.000 1.349 30 Q HN -0.149 8.214 8.270 0.145 -0.006 0.461 31 P HA 0.323 5.078 4.420 0.178 -0.229 0.274 31 P C -1.182 176.195 177.300 0.129 0.000 1.291 31 P CA 0.094 63.280 63.100 0.143 0.000 0.815 31 P CB 0.209 31.966 31.700 0.095 0.000 0.897 32 M N 6.224 125.929 119.600 0.174 0.000 2.755 32 M HA 0.267 4.757 4.480 0.016 0.000 0.298 32 M C -2.128 174.201 176.300 0.048 0.000 1.251 32 M CA -1.174 54.155 55.300 0.048 0.000 0.817 32 M CB 4.389 36.946 32.600 -0.073 0.000 1.760 32 M HN 0.085 8.543 8.290 0.281 0.000 0.473 33 T N 2.849 117.349 114.554 -0.091 0.000 2.756 33 T HA 0.215 4.623 4.350 0.097 0.000 0.290 33 T C -1.071 173.526 174.700 -0.172 0.000 0.985 33 T CA -1.062 61.021 62.100 -0.030 0.000 0.955 33 T CB -0.068 68.784 68.868 -0.027 0.000 0.930 33 T HN 0.159 8.308 8.240 -0.151 0.000 0.451 34 F N 8.514 128.459 119.950 -0.009 0.000 2.422 34 F HA 0.626 5.340 4.527 -0.039 -0.210 0.333 34 F C -1.242 174.526 175.800 -0.053 0.000 1.095 34 F CA -0.793 57.181 58.000 -0.043 0.000 1.038 34 F CB 2.938 41.894 39.000 -0.074 0.000 1.156 34 F HN 0.489 9.004 8.300 0.359 0.000 0.483 35 R N 1.982 122.528 120.500 0.076 0.000 2.480 35 R HA 0.617 5.176 4.340 0.037 -0.197 0.306 35 R C -0.749 175.548 176.300 -0.006 0.000 0.958 35 R CA -2.046 54.065 56.100 0.019 0.000 0.861 35 R CB 3.085 33.363 30.300 -0.036 0.000 1.171 35 R HN 0.041 8.339 8.270 0.047 0.000 0.445 36 L N 5.319 126.541 121.223 -0.002 0.000 2.559 36 L HA -0.169 4.130 4.340 -0.069 0.000 0.282 36 L C -0.192 176.659 176.870 -0.032 0.000 1.232 36 L CA 0.857 55.681 54.840 -0.027 0.000 0.885 36 L CB 0.104 42.167 42.059 0.007 0.000 1.131 36 L HN -0.153 7.967 8.230 0.017 0.120 0.498 37 L N 3.097 124.256 121.223 -0.107 0.000 2.379 37 L HA -0.066 4.263 4.340 -0.019 0.000 0.269 37 L C 0.561 177.500 176.870 0.114 0.000 1.084 37 L CA -0.154 54.647 54.840 -0.065 0.000 0.802 37 L CB 0.823 42.689 42.059 -0.322 0.000 1.175 37 L HN 0.019 8.129 8.230 -0.200 0.000 0.448 38 L N -3.827 117.513 121.223 0.194 0.000 4.040 38 L HA -0.224 4.644 4.340 0.243 -0.383 0.410 38 L C -1.093 175.889 176.870 0.186 0.000 1.187 38 L CA 0.672 55.645 54.840 0.223 0.000 0.956 38 L CB -2.071 40.132 42.059 0.240 0.000 2.022 38 L HN 0.488 8.840 8.230 0.203 0.000 0.897 39 V N -7.200 112.837 119.914 0.206 0.000 3.049 39 V HA 0.511 4.834 4.120 0.111 -0.137 0.309 39 V C -2.299 173.916 176.094 0.202 0.000 1.148 39 V CA -2.601 59.788 62.300 0.148 0.000 0.990 39 V CB 3.967 35.847 31.823 0.094 0.000 1.039 39 V HN -0.839 7.471 8.190 0.247 0.028 0.430 40 D N 2.082 122.551 120.400 0.115 0.000 2.478 40 D HA 0.316 5.084 4.640 0.213 0.000 0.240 40 D C -0.614 175.709 176.300 0.039 0.000 1.364 40 D CA -0.600 53.475 54.000 0.125 0.000 0.987 40 D CB 2.946 43.766 40.800 0.033 0.000 1.328 40 D HN 0.266 8.673 8.370 0.062 0.000 0.584 41 T N 3.578 118.155 114.554 0.038 0.000 2.913 41 T HA 0.470 4.800 4.350 -0.034 0.000 0.297 41 T C -0.515 174.179 174.700 -0.010 0.000 1.029 41 T CA -2.257 59.840 62.100 -0.007 0.000 1.104 41 T CB 0.354 69.219 68.868 -0.006 0.000 0.964 41 T HN -0.013 8.542 8.240 0.065 -0.276 0.532 42 P HA -0.050 4.355 4.420 -0.024 0.000 0.222 42 P C 0.985 178.280 177.300 -0.008 0.000 1.153 42 P CA 1.812 64.898 63.100 -0.024 0.000 0.798 42 P CB 0.627 32.308 31.700 -0.032 0.000 0.796 43 E N -2.766 117.430 120.200 -0.008 0.000 2.072 43 E HA -0.233 4.113 4.350 -0.006 0.000 0.190 43 E C -0.442 176.143 176.600 -0.024 0.000 0.982 43 E CA 1.650 58.044 56.400 -0.010 0.000 0.803 43 E CB -0.350 29.346 29.700 -0.006 0.000 0.755 43 E HN 0.223 8.550 8.360 -0.011 0.027 0.453 44 T N -0.083 114.456 114.554 -0.025 0.000 2.792 44 T HA -0.184 4.109 4.350 -0.096 0.000 0.286 44 T C 0.056 174.736 174.700 -0.033 0.000 0.970 44 T CA 0.887 62.958 62.100 -0.050 0.000 1.187 44 T CB -0.019 68.839 68.868 -0.017 0.000 0.915 44 T HN -0.603 7.629 8.240 -0.013 0.000 0.529 45 K N 5.389 125.748 120.400 -0.068 0.000 2.961 45 K HA 0.152 4.480 4.320 0.014 0.000 0.187 45 K C -1.160 175.442 176.600 0.003 0.000 1.110 45 K CA -1.069 55.206 56.287 -0.019 0.000 0.968 45 K CB -1.035 31.453 32.500 -0.021 0.000 1.287 45 K HN 0.042 8.218 8.250 -0.125 0.000 0.578 46 H N 1.795 120.856 119.070 -0.015 0.000 2.343 46 H HA 0.063 4.592 4.556 -0.045 0.000 0.303 46 H C -0.931 174.383 175.328 -0.022 0.000 1.068 46 H CA 1.643 57.667 56.048 -0.040 0.000 1.359 46 H CB -0.413 29.298 29.762 -0.085 0.000 1.402 46 H HN 0.160 8.498 8.280 0.096 0.000 0.515 47 P HA 0.173 4.638 4.420 0.076 0.000 0.284 47 P C -0.666 176.678 177.300 0.072 0.000 1.292 47 P CA -0.993 62.163 63.100 0.094 0.000 0.800 47 P CB 0.841 32.605 31.700 0.108 0.000 1.188 48 K N -0.877 119.558 120.400 0.058 0.000 2.515 48 K HA -0.293 4.050 4.320 0.038 0.000 0.196 48 K C 1.609 178.231 176.600 0.037 0.000 1.038 48 K CA 1.508 57.821 56.287 0.042 0.000 0.967 48 K CB -0.403 32.118 32.500 0.036 0.000 0.780 48 K HN 0.262 8.549 8.250 0.061 0.000 0.483 49 K N -1.616 118.811 120.400 0.045 0.000 1.977 49 K HA -0.274 4.061 4.320 0.024 0.000 0.218 49 K C 0.994 177.606 176.600 0.021 0.000 1.051 49 K CA 1.535 57.842 56.287 0.032 0.000 0.953 49 K CB 0.042 32.567 32.500 0.041 0.000 0.727 49 K HN -0.160 8.049 8.250 0.060 0.077 0.445 50 G N -2.831 105.983 108.800 0.023 0.000 2.796 50 G HA2 -0.285 3.680 3.960 0.009 0.000 0.571 50 G HA3 -0.285 3.679 3.960 0.007 0.000 0.571 50 G C -1.643 173.258 174.900 0.003 0.000 1.370 50 G CA -0.777 44.329 45.100 0.010 0.000 0.856 50 G HN -0.330 7.981 8.290 0.035 0.000 0.538 51 V N 1.394 121.306 119.914 -0.003 0.000 2.455 51 V HA 0.008 4.298 4.120 -0.004 -0.172 0.273 51 V C 1.280 177.371 176.094 -0.005 0.000 1.045 51 V CA -1.536 60.761 62.300 -0.004 0.000 0.976 51 V CB -0.610 31.210 31.823 -0.005 0.000 0.993 51 V HN 0.039 8.226 8.190 -0.005 0.000 0.475 52 E N 8.062 128.259 120.200 -0.005 0.000 2.013 52 E HA -0.222 4.121 4.350 -0.011 0.000 0.202 52 E C 0.177 176.774 176.600 -0.006 0.000 1.018 52 E CA 2.306 58.702 56.400 -0.007 0.000 0.834 52 E CB 0.282 29.976 29.700 -0.011 0.000 0.770 52 E HN 0.411 8.766 8.360 -0.008 0.000 0.459 53 K N -7.251 113.155 120.400 0.009 0.000 3.223 53 K HA 0.090 4.380 4.320 -0.049 0.000 0.136 53 K C -1.577 174.977 176.600 -0.078 0.000 0.971 53 K CA 0.111 56.375 56.287 -0.038 0.000 1.041 53 K CB -0.368 32.098 32.500 -0.056 0.000 0.652 53 K HN -0.334 7.941 8.250 0.043 0.000 0.370 54 Y N -0.330 119.926 120.300 -0.074 0.000 2.767 54 Y HA 0.133 4.642 4.550 -0.069 0.000 0.254 54 Y C -0.865 174.994 175.900 -0.067 0.000 1.133 54 Y CA -0.777 57.275 58.100 -0.081 0.000 1.225 54 Y CB 1.116 39.502 38.460 -0.123 0.000 1.312 54 Y HN -0.464 7.869 8.280 0.089 0.000 0.560 55 G N 2.618 111.458 108.800 0.066 0.000 2.249 55 G HA2 -0.164 3.811 3.960 0.036 0.000 0.281 55 G HA3 -0.164 3.831 3.960 0.011 -0.029 0.281 55 G C -1.601 173.328 174.900 0.047 0.000 0.862 55 G CA -0.221 44.902 45.100 0.037 0.000 1.237 55 G HN -0.156 8.152 8.290 0.031 0.000 0.340 56 P HA 0.246 4.713 4.420 0.079 0.000 0.341 56 P C -1.298 176.031 177.300 0.048 0.000 1.297 56 P CA -1.273 61.870 63.100 0.072 0.000 0.761 56 P CB 1.795 33.542 31.700 0.079 0.000 1.574 57 E N -1.578 118.658 120.200 0.060 0.000 2.947 57 E HA 0.087 4.465 4.350 0.046 0.000 0.229 57 E C 0.794 177.448 176.600 0.090 0.000 1.158 57 E CA -0.954 55.484 56.400 0.064 0.000 1.441 57 E CB -0.243 29.499 29.700 0.069 0.000 1.414 57 E HN 0.296 8.698 8.360 0.070 0.000 0.432 58 A N 1.556 124.415 122.820 0.064 0.000 1.873 58 A HA -0.322 4.054 4.320 0.093 0.000 0.218 58 A C 1.612 179.271 177.584 0.126 0.000 1.193 58 A CA 3.136 55.219 52.037 0.078 0.000 0.629 58 A CB -0.615 18.394 19.000 0.014 0.000 0.826 58 A HN 0.270 8.384 8.150 0.039 0.059 0.447 59 S N -0.896 114.849 115.700 0.075 0.000 2.381 59 S HA -0.542 4.076 4.470 0.063 -0.110 0.230 59 S C 1.863 176.512 174.600 0.082 0.000 1.052 59 S CA 3.924 62.163 58.200 0.065 0.000 1.068 59 S CB -0.676 62.544 63.200 0.032 0.000 0.918 59 S HN 0.218 8.557 8.310 0.049 0.000 0.448 60 A N 0.748 123.620 122.820 0.086 0.000 1.902 60 A HA -0.239 4.104 4.320 0.039 0.000 0.217 60 A C 1.576 179.212 177.584 0.088 0.000 1.181 60 A CA 2.640 54.718 52.037 0.070 0.000 0.623 60 A CB -0.884 18.155 19.000 0.066 0.000 0.818 60 A HN -0.608 7.509 8.150 0.082 0.082 0.443 61 F N -0.551 119.402 119.950 0.005 0.000 2.025 61 F HA -0.419 4.112 4.527 0.007 0.000 0.297 61 F C 1.545 177.346 175.800 0.001 0.000 1.132 61 F CA 3.902 61.906 58.000 0.005 0.000 1.191 61 F CB 0.114 39.118 39.000 0.007 0.000 0.963 61 F HN -0.784 7.593 8.300 0.282 0.092 0.481 62 T N -0.881 113.820 114.554 0.244 0.000 3.007 62 T HA -0.379 4.032 4.350 0.102 0.000 0.270 62 T C 2.117 176.827 174.700 0.018 0.000 1.107 62 T CA 3.417 65.587 62.100 0.117 0.000 1.118 62 T CB -0.863 68.082 68.868 0.128 0.000 0.889 62 T HN -0.329 8.109 8.240 0.330 0.000 0.506 63 K N 2.373 122.781 120.400 0.013 0.000 1.965 63 K HA -0.312 4.010 4.320 0.003 0.000 0.214 63 K C 1.959 178.533 176.600 -0.043 0.000 1.046 63 K CA 3.468 59.751 56.287 -0.007 0.000 0.944 63 K CB -0.147 32.354 32.500 0.001 0.000 0.726 63 K HN -0.163 7.941 8.250 0.045 0.174 0.441 64 K N -1.745 118.607 120.400 -0.079 0.000 2.283 64 K HA -0.239 4.041 4.320 -0.067 0.000 0.202 64 K C 2.591 179.113 176.600 -0.130 0.000 1.048 64 K CA 2.580 58.808 56.287 -0.099 0.000 0.948 64 K CB -0.131 32.298 32.500 -0.119 0.000 0.742 64 K HN -0.540 7.661 8.250 -0.081 0.000 0.458 65 M N 0.394 119.888 119.600 -0.176 0.000 2.139 65 M HA -0.368 3.989 4.480 -0.205 0.000 0.260 65 M C 1.428 177.680 176.300 -0.080 0.000 1.078 65 M CA 4.196 59.394 55.300 -0.171 0.000 1.106 65 M CB 0.068 32.561 32.600 -0.177 0.000 1.275 65 M HN -0.386 7.677 8.290 -0.186 0.116 0.425 66 V N -4.324 115.563 119.914 -0.046 0.000 2.490 66 V HA -0.340 3.767 4.120 -0.020 0.000 0.250 66 V C 1.935 178.015 176.094 -0.023 0.000 1.061 66 V CA 3.045 65.331 62.300 -0.023 0.000 1.064 66 V CB -1.032 30.786 31.823 -0.009 0.000 0.670 66 V HN -0.480 7.686 8.190 -0.040 0.000 0.461 67 E N -1.908 118.274 120.200 -0.030 0.000 2.110 67 E HA -0.334 4.007 4.350 -0.014 0.000 0.193 67 E C 0.965 177.549 176.600 -0.027 0.000 0.988 67 E CA 3.026 59.412 56.400 -0.024 0.000 0.804 67 E CB -0.112 29.571 29.700 -0.027 0.000 0.745 67 E HN -0.481 7.835 8.360 -0.038 0.022 0.458 68 N N -3.500 115.176 118.700 -0.039 0.000 2.373 68 N HA 0.022 4.745 4.740 -0.027 0.000 0.181 68 N C -0.879 174.614 175.510 -0.027 0.000 1.082 68 N CA 0.499 53.528 53.050 -0.035 0.000 0.885 68 N CB 1.559 40.017 38.487 -0.049 0.000 0.977 68 N HN -0.548 7.698 8.380 -0.052 0.102 0.462 69 A N 0.027 122.832 122.820 -0.026 0.000 2.526 69 A HA -0.224 4.244 4.320 -0.013 -0.156 0.267 69 A C 0.075 177.655 177.584 -0.007 0.000 1.095 69 A CA 0.649 52.678 52.037 -0.014 0.000 0.775 69 A CB -0.500 18.494 19.000 -0.009 0.000 1.036 69 A HN -0.447 7.508 8.150 -0.031 0.176 0.510 70 K N 3.120 123.517 120.400 -0.004 0.000 2.280 70 K HA -0.223 4.094 4.320 -0.004 0.000 0.202 70 K C 0.383 176.985 176.600 0.002 0.000 1.047 70 K CA 1.524 57.809 56.287 -0.002 0.000 0.942 70 K CB 0.146 32.645 32.500 -0.003 0.000 0.739 70 K HN 0.078 8.678 8.250 -0.005 -0.353 0.457 71 K N -2.079 118.324 120.400 0.006 0.000 2.581 71 K HA 0.222 4.547 4.320 0.008 0.000 0.249 71 K C -2.572 174.038 176.600 0.017 0.000 0.966 71 K CA -1.203 55.090 56.287 0.010 0.000 0.811 71 K CB 2.325 34.831 32.500 0.010 0.000 1.223 71 K HN -0.871 7.492 8.250 0.007 -0.108 0.438 72 I N 5.864 126.441 120.570 0.013 0.000 2.321 72 I HA 0.405 4.753 4.170 0.018 -0.167 0.291 72 I C -1.282 174.841 176.117 0.011 0.000 0.998 72 I CA -0.604 60.702 61.300 0.009 0.000 1.227 72 I CB 1.447 39.442 38.000 -0.008 0.000 1.368 72 I HN 0.734 8.950 8.210 0.010 0.000 0.466 73 E N 7.003 127.223 120.200 0.033 0.000 2.299 73 E HA 0.655 5.128 4.350 0.026 -0.107 0.260 73 E C -1.318 175.280 176.600 -0.005 0.000 0.944 73 E CA -1.685 54.738 56.400 0.038 0.000 0.815 73 E CB 4.146 33.889 29.700 0.071 0.000 1.252 73 E HN -0.197 8.200 8.360 0.062 0.000 0.418 74 V N -4.903 114.984 119.914 -0.045 0.000 2.760 74 V HA 0.546 4.671 4.120 -0.191 -0.120 0.309 74 V C -2.274 173.741 176.094 -0.132 0.000 1.077 74 V CA -2.449 59.712 62.300 -0.232 0.000 0.910 74 V CB 3.573 35.016 31.823 -0.634 0.000 1.008 74 V HN 0.489 8.688 8.190 0.014 0.000 0.424 75 E N 5.436 125.588 120.200 -0.081 0.000 2.267 75 E HA 0.459 4.894 4.350 0.141 0.000 0.248 75 E C -1.423 175.204 176.600 0.045 0.000 0.899 75 E CA -2.331 54.134 56.400 0.107 0.000 0.764 75 E CB 2.679 32.584 29.700 0.342 0.000 1.227 75 E HN -0.292 8.018 8.360 -0.083 0.000 0.421 76 F N 5.129 125.189 119.950 0.184 0.000 2.471 76 F HA 0.049 4.802 4.527 0.109 -0.160 0.353 76 F C 0.422 176.341 175.800 0.198 0.000 1.113 76 F CA 1.410 59.497 58.000 0.144 0.000 1.262 76 F CB 0.612 39.666 39.000 0.091 0.000 1.146 76 F HN 0.410 8.903 8.300 0.321 0.000 0.578 77 D N 2.189 122.800 120.400 0.352 0.000 2.425 77 D HA 0.057 4.924 4.640 0.378 0.000 0.274 77 D C 0.673 177.117 176.300 0.239 0.000 1.242 77 D CA -0.290 53.910 54.000 0.333 0.000 1.060 77 D CB 1.915 42.911 40.800 0.327 0.000 1.112 77 D HN 0.222 8.764 8.370 0.286 0.000 0.561 78 K N -0.962 119.549 120.400 0.186 0.000 2.361 78 K HA -0.008 4.386 4.320 0.123 0.000 0.196 78 K C 0.929 177.592 176.600 0.105 0.000 1.039 78 K CA 0.696 57.060 56.287 0.128 0.000 1.001 78 K CB 0.115 32.676 32.500 0.101 0.000 0.795 78 K HN 0.264 8.630 8.250 0.194 0.000 0.495 79 G N 1.572 110.443 108.800 0.118 0.000 2.608 79 G HA2 -0.098 3.908 3.960 0.077 0.000 0.212 79 G HA3 -0.098 4.091 3.960 0.103 -0.168 0.212 79 G C -0.948 173.996 174.900 0.072 0.000 1.572 79 G CA -0.683 44.472 45.100 0.092 0.000 1.064 79 G HN -0.614 7.836 8.290 0.146 -0.072 0.556 80 Q N -1.054 118.779 119.800 0.055 0.000 2.631 80 Q HA -0.107 4.241 4.340 0.013 0.000 0.210 80 Q C -0.660 175.367 176.000 0.046 0.000 1.094 80 Q CA 0.701 56.520 55.803 0.027 0.000 1.055 80 Q CB 0.757 29.496 28.738 0.001 0.000 1.261 80 Q HN 0.195 8.500 8.270 0.058 0.000 0.615 81 R N -2.725 117.782 120.500 0.011 0.000 2.307 81 R HA 0.112 4.536 4.340 0.140 0.000 0.200 81 R C -0.400 175.924 176.300 0.039 0.000 0.893 81 R CA 0.610 56.727 56.100 0.028 0.000 1.042 81 R CB 1.587 31.811 30.300 -0.127 0.000 1.059 81 R HN 0.373 8.632 8.270 -0.019 0.000 0.530 82 T N -5.369 109.175 114.554 -0.017 0.000 2.812 82 T HA 0.719 5.215 4.350 -0.045 -0.172 0.294 82 T C -1.318 173.349 174.700 -0.055 0.000 1.159 82 T CA -2.118 59.953 62.100 -0.047 0.000 1.008 82 T CB 2.766 71.587 68.868 -0.078 0.000 1.289 82 T HN -0.662 7.562 8.240 -0.026 0.000 0.514 83 D N -0.221 120.143 120.400 -0.060 0.000 2.567 83 D HA 0.247 4.836 4.640 -0.085 0.000 0.275 83 D C 1.552 177.794 176.300 -0.097 0.000 1.195 83 D CA -0.992 52.968 54.000 -0.066 0.000 1.087 83 D CB 2.400 43.186 40.800 -0.023 0.000 1.165 83 D HN -0.205 8.129 8.370 -0.060 0.000 0.609 84 K N -0.988 119.313 120.400 -0.167 0.000 2.442 84 K HA -0.193 3.988 4.320 -0.233 0.000 0.198 84 K C 0.131 176.475 176.600 -0.426 0.000 1.042 84 K CA 2.220 58.317 56.287 -0.317 0.000 0.958 84 K CB -0.489 31.747 32.500 -0.440 0.000 0.766 84 K HN 0.389 8.552 8.250 -0.145 0.000 0.474 85 Y N -3.411 116.815 120.300 -0.125 0.000 2.462 85 Y HA 0.071 4.556 4.550 -0.108 0.000 0.261 85 Y C -0.045 175.788 175.900 -0.112 0.000 1.146 85 Y CA 0.046 58.074 58.100 -0.120 0.000 1.283 85 Y CB 0.261 38.635 38.460 -0.144 0.000 1.090 85 Y HN -0.172 8.059 8.280 0.029 0.067 0.526 86 G N -1.399 107.399 108.800 -0.004 0.000 2.176 86 G HA2 -0.392 3.527 3.960 -0.068 0.000 0.253 86 G HA3 -0.392 3.543 3.960 -0.042 0.000 0.253 86 G C -0.854 173.998 174.900 -0.081 0.000 0.979 86 G CA -0.199 44.872 45.100 -0.048 0.000 0.641 86 G HN -0.447 7.640 8.290 -0.030 0.185 0.530 87 R N -0.421 120.040 120.500 -0.064 0.000 2.679 87 R HA -0.100 4.125 4.340 -0.192 0.000 0.268 87 R C 0.064 176.224 176.300 -0.233 0.000 1.044 87 R CA 0.325 56.333 56.100 -0.154 0.000 1.105 87 R CB 0.341 30.574 30.300 -0.111 0.000 0.989 87 R HN -0.500 7.708 8.270 0.008 0.068 0.447 88 G N -0.286 108.223 108.800 -0.484 0.000 2.339 88 G HA2 0.296 4.286 3.960 -0.205 0.000 0.287 88 G HA3 0.296 3.521 3.960 -1.225 0.000 0.287 88 G C -2.268 172.516 174.900 -0.193 0.000 1.163 88 G CA -0.674 44.109 45.100 -0.529 0.000 0.872 88 G HN 0.025 7.936 8.290 -0.631 0.000 0.464 89 L N 5.136 126.387 121.223 0.047 0.000 2.287 89 L HA 0.430 4.758 4.340 -0.020 0.000 0.287 89 L C -1.310 175.541 176.870 -0.031 0.000 1.022 89 L CA -0.905 53.943 54.840 0.012 0.000 0.814 89 L CB 0.588 42.634 42.059 -0.021 0.000 1.217 89 L HN -0.401 7.907 8.230 0.130 0.000 0.420 90 A N 2.051 124.753 122.820 -0.196 0.000 2.583 90 A HA 0.239 4.396 4.320 -0.409 -0.082 0.298 90 A C -1.980 175.359 177.584 -0.408 0.000 1.055 90 A CA -0.303 51.486 52.037 -0.413 0.000 0.714 90 A CB 3.206 21.730 19.000 -0.795 0.000 1.277 90 A HN -0.068 8.000 8.150 -0.138 0.000 0.406 91 Y N 0.529 120.790 120.300 -0.066 0.000 2.537 91 Y HA -0.150 4.409 4.550 -0.166 -0.108 0.339 91 Y C 0.195 175.940 175.900 -0.259 0.000 1.066 91 Y CA 1.111 59.123 58.100 -0.146 0.000 1.357 91 Y CB -0.179 38.241 38.460 -0.067 0.000 1.175 91 Y HN -0.268 7.916 8.280 -0.160 0.000 0.525 92 I N 2.249 122.672 120.570 -0.245 0.000 2.612 92 I HA 0.098 4.372 4.170 -0.118 -0.175 0.295 92 I C -0.474 175.376 176.117 -0.444 0.000 1.011 92 I CA -0.072 61.092 61.300 -0.228 0.000 1.326 92 I CB 1.420 39.316 38.000 -0.173 0.000 1.427 92 I HN -0.184 8.012 8.210 -0.216 -0.116 0.537 93 Y N 2.634 122.910 120.300 -0.039 0.000 2.638 93 Y HA 0.786 5.523 4.550 -0.014 -0.196 0.339 93 Y C -1.356 174.529 175.900 -0.025 0.000 1.084 93 Y CA -1.843 56.242 58.100 -0.024 0.000 1.068 93 Y CB 5.308 43.750 38.460 -0.028 0.000 1.294 93 Y HN -0.225 8.119 8.280 0.107 0.000 0.480 94 A N -1.328 121.582 122.820 0.152 0.000 2.485 94 A HA 0.621 5.245 4.320 0.063 -0.266 0.285 94 A C -0.847 176.773 177.584 0.060 0.000 1.045 94 A CA -0.559 51.520 52.037 0.071 0.000 0.792 94 A CB 2.116 21.132 19.000 0.027 0.000 1.307 94 A HN 0.201 8.547 8.150 0.197 -0.078 0.406 95 D N 3.338 123.764 120.400 0.042 0.000 3.077 95 D HA -0.373 4.277 4.640 0.015 0.000 0.217 95 D C 0.209 176.528 176.300 0.033 0.000 1.162 95 D CA 1.363 55.378 54.000 0.026 0.000 0.943 95 D CB -1.259 39.550 40.800 0.015 0.000 1.122 95 D HN 0.550 8.943 8.370 0.038 0.000 0.413 96 G N -5.775 103.058 108.800 0.055 0.000 2.140 96 G HA2 -0.475 3.495 3.960 0.016 0.000 0.211 96 G HA3 -0.475 3.495 3.960 0.018 0.000 0.211 96 G C -1.460 173.502 174.900 0.104 0.000 1.013 96 G CA -0.121 45.007 45.100 0.047 0.000 0.705 96 G HN 0.333 8.609 8.290 0.078 0.061 0.508 97 K N -0.299 120.196 120.400 0.159 0.000 2.324 97 K HA 0.253 4.651 4.320 0.130 0.000 0.253 97 K C -1.216 175.491 176.600 0.178 0.000 0.932 97 K CA -1.768 54.607 56.287 0.145 0.000 0.799 97 K CB 2.726 35.272 32.500 0.076 0.000 1.154 97 K HN -0.590 7.715 8.250 0.159 0.040 0.425 98 M N 7.214 126.873 119.600 0.099 0.000 2.193 98 M HA -0.034 4.072 4.480 -0.826 -0.121 0.342 98 M C 0.320 176.503 176.300 -0.195 0.000 1.413 98 M CA 0.494 55.636 55.300 -0.263 0.000 1.191 98 M CB 0.086 32.576 32.600 -0.183 0.000 1.633 98 M HN 0.648 9.004 8.290 0.111 0.000 0.458 99 V N 7.491 127.264 119.914 -0.235 0.000 2.324 99 V HA -0.483 3.655 4.120 0.030 0.000 0.250 99 V C 1.426 177.491 176.094 -0.049 0.000 1.060 99 V CA 3.427 65.686 62.300 -0.068 0.000 1.042 99 V CB -0.760 31.022 31.823 -0.069 0.000 0.650 99 V HN 0.156 8.113 8.190 -0.388 0.000 0.450 100 N N -0.229 118.406 118.700 -0.109 0.000 2.043 100 N HA -0.398 4.332 4.740 -0.015 0.000 0.193 100 N C 1.896 177.388 175.510 -0.030 0.000 1.037 100 N CA 3.997 57.024 53.050 -0.038 0.000 0.851 100 N CB -0.802 37.693 38.487 0.014 0.000 1.027 100 N HN -0.184 8.062 8.380 -0.213 0.006 0.422 101 E N -0.624 119.546 120.200 -0.050 0.000 2.338 101 E HA -0.247 4.091 4.350 -0.020 0.000 0.197 101 E C 0.941 177.534 176.600 -0.011 0.000 1.007 101 E CA 2.362 58.745 56.400 -0.028 0.000 0.849 101 E CB -0.250 29.430 29.700 -0.034 0.000 0.774 101 E HN 0.014 8.316 8.360 -0.096 0.000 0.506 102 A N 0.616 123.444 122.820 0.014 0.000 1.841 102 A HA -0.291 4.090 4.320 0.102 0.000 0.214 102 A C 1.784 179.335 177.584 -0.054 0.000 1.195 102 A CA 3.294 55.386 52.037 0.092 0.000 0.611 102 A CB -0.531 18.618 19.000 0.248 0.000 0.835 102 A HN -0.163 7.807 8.150 -0.001 0.179 0.443 103 L N -2.203 118.916 121.223 -0.173 0.000 2.046 103 L HA -0.363 3.385 4.340 -0.986 0.000 0.208 103 L C 2.431 179.159 176.870 -0.236 0.000 1.077 103 L CA 3.151 57.719 54.840 -0.453 0.000 0.747 103 L CB -0.139 41.738 42.059 -0.303 0.000 0.896 103 L HN -0.451 7.747 8.230 -0.055 0.000 0.432 104 V N -2.490 117.365 119.914 -0.099 0.000 2.759 104 V HA -0.312 3.818 4.120 0.016 0.000 0.256 104 V C 2.287 178.366 176.094 -0.026 0.000 1.080 104 V CA 2.952 65.239 62.300 -0.021 0.000 1.101 104 V CB -0.693 31.133 31.823 0.005 0.000 0.698 104 V HN -0.468 7.675 8.190 -0.078 0.000 0.477 105 R N -0.925 119.547 120.500 -0.047 0.000 2.153 105 R HA -0.200 4.115 4.340 -0.041 0.000 0.218 105 R C 1.519 177.803 176.300 -0.026 0.000 1.072 105 R CA 1.890 57.972 56.100 -0.030 0.000 0.990 105 R CB -0.164 30.136 30.300 0.000 0.000 0.889 105 R HN -0.468 7.529 8.270 -0.058 0.238 0.452 106 Q N -4.463 115.297 119.800 -0.067 0.000 2.320 106 Q HA -0.009 4.337 4.340 0.010 0.000 0.201 106 Q C -0.316 175.674 176.000 -0.016 0.000 0.910 106 Q CA -0.832 54.941 55.803 -0.050 0.000 0.946 106 Q CB 0.365 29.014 28.738 -0.148 0.000 1.062 106 Q HN -0.647 7.402 8.270 -0.136 0.139 0.503 107 G N -1.658 107.171 108.800 0.048 0.000 2.333 107 G HA2 -0.353 3.911 3.960 0.506 0.000 0.296 107 G HA3 -0.353 4.004 3.960 0.369 -0.175 0.296 107 G C -0.876 174.020 174.900 -0.005 0.000 1.059 107 G CA 1.091 46.337 45.100 0.243 0.000 1.050 107 G HN -0.521 7.584 8.290 0.021 0.198 0.508 108 L N -2.897 118.272 121.223 -0.091 0.000 2.600 108 L HA 0.179 4.411 4.340 -0.181 0.000 0.213 108 L C -1.221 175.562 176.870 -0.146 0.000 1.045 108 L CA -0.048 54.690 54.840 -0.171 0.000 0.863 108 L CB 1.756 43.657 42.059 -0.263 0.000 1.189 108 L HN -0.413 7.770 8.230 -0.077 0.000 0.484 109 A N -3.022 119.736 122.820 -0.103 0.000 2.324 109 A HA 0.181 4.458 4.320 -0.072 0.000 0.330 109 A C -1.780 175.801 177.584 -0.004 0.000 1.165 109 A CA -1.446 50.556 52.037 -0.059 0.000 0.813 109 A CB 1.981 20.956 19.000 -0.041 0.000 1.197 109 A HN -0.808 7.278 8.150 -0.106 0.000 0.484 110 K N 1.917 122.305 120.400 -0.019 0.000 2.156 110 K HA 0.234 4.634 4.320 0.133 0.000 0.271 110 K C -0.662 175.965 176.600 0.044 0.000 0.995 110 K CA -1.086 55.218 56.287 0.029 0.000 0.890 110 K CB 1.835 34.298 32.500 -0.062 0.000 1.073 110 K HN -0.364 7.859 8.250 -0.045 0.000 0.454 111 V N 3.211 123.175 119.914 0.083 0.000 2.763 111 V HA -0.194 4.165 4.120 0.074 -0.195 0.306 111 V C 0.019 176.121 176.094 0.014 0.000 1.059 111 V CA 1.567 63.905 62.300 0.063 0.000 1.138 111 V CB -0.059 31.804 31.823 0.068 0.000 0.940 111 V HN -0.062 8.352 8.190 0.138 -0.141 0.489 112 A N 4.988 127.817 122.820 0.015 0.000 2.375 112 A HA 0.182 4.451 4.320 -0.085 0.000 0.299 112 A C -2.183 175.419 177.584 0.031 0.000 1.044 112 A CA -0.056 51.927 52.037 -0.090 0.000 0.585 112 A CB 1.269 20.098 19.000 -0.286 0.000 1.438 112 A HN -0.368 7.706 8.150 0.076 0.122 0.574 113 Y N -4.168 116.175 120.300 0.073 0.000 2.944 113 Y HA -0.307 4.444 4.550 0.335 0.000 0.136 113 Y C -1.770 174.183 175.900 0.089 0.000 1.830 113 Y CA -0.053 58.160 58.100 0.189 0.000 0.957 113 Y CB -1.228 37.360 38.460 0.213 0.000 1.558 113 Y HN 0.288 8.372 8.280 -0.326 0.000 0.345 114 V N 0.458 120.306 119.914 -0.111 0.000 2.326 114 V HA 0.134 4.296 4.120 0.070 0.000 0.281 114 V C -0.728 175.075 176.094 -0.485 0.000 1.015 114 V CA -1.031 61.181 62.300 -0.147 0.000 0.823 114 V CB 0.400 32.145 31.823 -0.130 0.000 1.009 114 V HN -0.328 7.658 8.190 -0.341 0.000 0.436 115 Y N 7.772 128.136 120.300 0.106 0.000 2.609 115 Y HA 0.161 4.755 4.550 0.072 0.000 0.350 115 Y C -0.356 175.587 175.900 0.071 0.000 1.050 115 Y CA -1.544 56.605 58.100 0.081 0.000 1.290 115 Y CB 0.895 39.401 38.460 0.076 0.000 1.094 115 Y HN 0.377 8.812 8.280 0.260 0.000 0.583 116 K N 4.997 125.479 120.400 0.137 0.000 2.542 116 K HA -0.127 4.336 4.320 0.114 -0.075 0.276 116 K C -0.849 175.825 176.600 0.123 0.000 0.963 116 K CA 0.559 56.914 56.287 0.113 0.000 0.975 116 K CB -0.438 32.105 32.500 0.070 0.000 0.901 116 K HN 0.397 8.690 8.250 0.072 0.000 0.506 117 P HA 0.133 4.603 4.420 0.083 0.000 0.244 117 P C -1.649 175.725 177.300 0.123 0.000 1.632 117 P CA -0.448 62.709 63.100 0.094 0.000 0.944 117 P CB -0.024 31.722 31.700 0.076 0.000 1.569 118 N N 3.194 121.985 118.700 0.151 0.000 3.229 118 N HA 0.108 5.072 4.740 0.196 -0.106 0.275 118 N C -1.443 174.199 175.510 0.220 0.000 1.225 118 N CA -0.793 52.369 53.050 0.186 0.000 1.119 118 N CB -0.898 37.692 38.487 0.172 0.000 1.392 118 N HN -0.311 7.945 8.380 0.157 0.219 0.520 119 N N -0.961 117.868 118.700 0.215 0.000 2.297 119 N HA 0.138 5.057 4.740 0.297 0.000 0.244 119 N C -0.187 175.404 175.510 0.134 0.000 1.412 119 N CA -0.072 53.103 53.050 0.208 0.000 0.837 119 N CB -0.121 38.444 38.487 0.129 0.000 1.336 119 N HN -0.581 7.870 8.380 0.185 0.040 0.508 120 T N 3.450 118.076 114.554 0.120 0.000 2.680 120 T HA -0.379 3.934 4.350 -0.061 0.000 0.268 120 T C 1.043 175.599 174.700 -0.240 0.000 1.033 120 T CA 5.333 67.392 62.100 -0.068 0.000 1.152 120 T CB 0.024 68.841 68.868 -0.085 0.000 0.859 120 T HN -0.319 8.261 8.240 0.212 -0.213 0.452 121 H N 0.556 119.554 119.070 -0.119 0.000 2.557 121 H HA 0.212 4.699 4.556 -0.115 0.000 0.236 121 H C -0.630 174.678 175.328 -0.035 0.000 1.676 121 H CA -0.704 55.251 56.048 -0.155 0.000 1.197 121 H CB -1.120 28.409 29.762 -0.387 0.000 1.604 121 H HN -0.373 7.890 8.280 -0.018 0.006 0.509 122 E N 1.359 121.597 120.200 0.063 0.000 2.190 122 E HA -0.118 4.292 4.350 0.101 0.000 0.191 122 E C 1.041 177.668 176.600 0.045 0.000 0.978 122 E CA 2.369 58.811 56.400 0.070 0.000 0.839 122 E CB 0.128 29.858 29.700 0.050 0.000 0.787 122 E HN -0.304 7.994 8.360 0.006 0.066 0.473 123 Q N -0.548 119.268 119.800 0.026 0.000 2.137 123 Q HA -0.224 4.122 4.340 0.010 0.000 0.198 123 Q C 2.447 178.466 176.000 0.030 0.000 0.960 123 Q CA 2.866 58.679 55.803 0.016 0.000 0.847 123 Q CB -0.414 28.324 28.738 0.001 0.000 0.915 123 Q HN 0.184 8.460 8.270 0.010 0.000 0.448 124 L N -0.393 120.870 121.223 0.067 0.000 2.056 124 L HA -0.228 4.142 4.340 0.050 0.000 0.207 124 L C 1.134 178.029 176.870 0.042 0.000 1.078 124 L CA 3.035 57.922 54.840 0.077 0.000 0.749 124 L CB -0.246 41.922 42.059 0.183 0.000 0.901 124 L HN -0.178 8.101 8.230 0.082 0.000 0.433 125 L N -2.557 118.699 121.223 0.054 0.000 2.027 125 L HA -0.378 3.972 4.340 0.018 0.000 0.206 125 L C 2.308 179.189 176.870 0.018 0.000 1.074 125 L CA 2.817 57.679 54.840 0.037 0.000 0.745 125 L CB -0.609 41.495 42.059 0.074 0.000 0.898 125 L HN -0.833 7.448 8.230 0.085 0.000 0.433 126 R N -2.152 118.360 120.500 0.020 0.000 2.127 126 R HA -0.449 3.889 4.340 -0.003 0.000 0.238 126 R C 2.158 178.438 176.300 -0.033 0.000 1.134 126 R CA 3.277 59.374 56.100 -0.004 0.000 0.975 126 R CB -0.342 29.957 30.300 -0.002 0.000 0.865 126 R HN -0.455 7.835 8.270 0.034 0.000 0.447 127 K N -0.732 119.653 120.400 -0.024 0.000 2.002 127 K HA -0.259 4.031 4.320 -0.050 0.000 0.209 127 K C 2.310 178.873 176.600 -0.062 0.000 1.048 127 K CA 2.906 59.169 56.287 -0.040 0.000 0.930 127 K CB -0.497 31.990 32.500 -0.021 0.000 0.714 127 K HN -0.355 7.779 8.250 -0.005 0.113 0.438 128 S N -1.441 114.231 115.700 -0.047 0.000 2.419 128 S HA -0.328 4.103 4.470 -0.064 0.000 0.235 128 S C 1.896 176.433 174.600 -0.105 0.000 1.019 128 S CA 3.855 62.018 58.200 -0.061 0.000 0.982 128 S CB -0.542 62.636 63.200 -0.035 0.000 0.789 128 S HN -0.535 7.758 8.310 -0.027 0.000 0.490 129 E N 3.300 123.439 120.200 -0.103 0.000 2.107 129 E HA -0.233 4.024 4.350 -0.155 0.000 0.191 129 E C 1.799 178.195 176.600 -0.340 0.000 0.982 129 E CA 2.610 58.908 56.400 -0.170 0.000 0.809 129 E CB -0.109 29.546 29.700 -0.075 0.000 0.756 129 E HN -0.326 7.863 8.360 -0.067 0.132 0.459 130 A N -0.867 121.808 122.820 -0.242 0.000 1.930 130 A HA -0.246 3.876 4.320 -0.330 0.000 0.217 130 A C 1.953 179.370 177.584 -0.279 0.000 1.175 130 A CA 3.015 54.894 52.037 -0.263 0.000 0.627 130 A CB -0.943 17.963 19.000 -0.156 0.000 0.815 130 A HN -0.303 7.647 8.150 -0.161 0.103 0.443 131 Q N -0.765 118.904 119.800 -0.218 0.000 2.119 131 Q HA -0.272 3.974 4.340 -0.156 0.000 0.201 131 Q C 2.059 177.912 176.000 -0.245 0.000 0.972 131 Q CA 3.057 58.751 55.803 -0.182 0.000 0.847 131 Q CB 0.083 28.752 28.738 -0.116 0.000 0.903 131 Q HN -0.373 7.695 8.270 -0.181 0.094 0.433 132 A N -1.566 121.057 122.820 -0.329 0.000 2.066 132 A HA -0.206 3.984 4.320 -0.218 0.000 0.218 132 A C 1.315 178.422 177.584 -0.795 0.000 1.157 132 A CA 2.708 54.505 52.037 -0.401 0.000 0.670 132 A CB -0.561 18.257 19.000 -0.304 0.000 0.804 132 A HN -0.217 7.749 8.150 -0.307 0.000 0.453 133 K N -2.117 117.688 120.400 -0.992 0.000 2.076 133 K HA -0.255 3.216 4.320 -1.414 0.000 0.204 133 K C 2.162 178.537 176.600 -0.376 0.000 1.051 133 K CA 3.075 58.749 56.287 -1.022 0.000 0.949 133 K CB 0.192 32.116 32.500 -0.960 0.000 0.726 133 K HN -0.479 7.152 8.250 -0.787 0.148 0.443 134 K N -2.892 117.340 120.400 -0.281 0.000 2.155 134 K HA -0.178 4.078 4.320 -0.105 0.000 0.203 134 K C 1.966 178.511 176.600 -0.091 0.000 1.052 134 K CA 2.272 58.475 56.287 -0.140 0.000 0.948 134 K CB -0.234 32.195 32.500 -0.118 0.000 0.728 134 K HN -0.534 7.521 8.250 -0.325 0.000 0.448 135 E N -2.523 117.611 120.200 -0.109 0.000 2.358 135 E HA -0.051 4.282 4.350 -0.029 0.000 0.195 135 E C -1.250 175.354 176.600 0.005 0.000 1.010 135 E CA 0.138 56.510 56.400 -0.046 0.000 0.856 135 E CB 0.082 29.753 29.700 -0.048 0.000 0.795 135 E HN -0.598 7.640 8.360 -0.174 0.018 0.504 136 K N -3.572 116.841 120.400 0.021 0.000 3.653 136 K HA -0.409 4.129 4.320 0.281 -0.050 0.275 136 K C -1.376 175.320 176.600 0.161 0.000 0.962 136 K CA 0.262 56.639 56.287 0.149 0.000 0.773 136 K CB -2.581 29.984 32.500 0.108 0.000 1.463 136 K HN -0.752 7.291 8.250 -0.065 0.168 0.450 137 L N 0.395 121.741 121.223 0.204 0.000 2.262 137 L HA 0.145 4.552 4.340 0.111 0.000 0.288 137 L C -0.951 175.988 176.870 0.115 0.000 1.035 137 L CA -0.741 54.188 54.840 0.148 0.000 0.820 137 L CB 0.796 42.922 42.059 0.111 0.000 1.204 137 L HN -0.854 7.527 8.230 0.253 0.000 0.424 138 N N 3.206 121.942 118.700 0.061 0.000 1.404 138 N HA -0.479 4.390 4.740 0.215 0.000 0.158 138 N C 1.120 176.227 175.510 -0.671 0.000 0.802 138 N CA 2.918 55.927 53.050 -0.068 0.000 1.056 138 N CB -1.724 36.697 38.487 -0.109 0.000 1.314 138 N HN 0.330 8.775 8.380 0.109 0.000 0.482 139 I N 0.716 120.443 120.570 -1.405 0.000 2.227 139 I HA -0.410 1.978 4.170 -2.969 0.000 0.250 139 I C 1.613 177.126 176.117 -1.007 0.000 1.087 139 I CA 4.020 64.251 61.300 -1.782 0.000 1.352 139 I CB 0.040 37.214 38.000 -1.376 0.000 1.043 139 I HN -0.138 7.453 8.210 -1.031 0.000 0.425 140 W N -0.691 120.420 121.300 -0.314 0.000 2.666 140 W HA 0.002 4.595 4.660 -0.113 0.000 0.445 140 W C -0.506 175.981 176.519 -0.052 0.000 0.693 140 W CA -1.105 56.159 57.345 -0.135 0.000 2.192 140 W CB -1.865 27.532 29.460 -0.106 0.000 1.086 140 W HN -0.647 7.222 8.180 -0.473 0.027 0.747 141 S N -2.389 113.376 115.700 0.108 0.000 2.618 141 S HA 0.071 4.632 4.470 0.152 0.000 0.242 141 S C 0.171 174.853 174.600 0.137 0.000 0.972 141 S CA -0.742 57.557 58.200 0.165 0.000 1.004 141 S CB -0.230 63.124 63.200 0.257 0.000 0.778 141 S HN -0.445 7.758 8.310 -0.008 0.102 0.459 142 E N 2.709 122.985 120.200 0.127 0.000 2.421 142 E HA -0.104 4.298 4.350 0.086 0.000 0.253 142 E C -0.657 175.992 176.600 0.082 0.000 1.277 142 E CA 0.267 56.725 56.400 0.097 0.000 0.968 142 E CB 0.474 30.233 29.700 0.099 0.000 1.040 142 E HN -0.378 7.974 8.360 0.147 0.097 0.512 143 D N 0.683 121.120 120.400 0.062 0.000 2.772 143 D HA 0.100 4.770 4.640 0.050 0.000 0.273 143 D C -1.288 175.039 176.300 0.044 0.000 1.233 143 D CA -1.129 52.900 54.000 0.048 0.000 0.984 143 D CB -1.039 39.783 40.800 0.036 0.000 1.000 143 D HN 0.193 8.597 8.370 0.057 0.000 0.514 144 N N 2.483 121.213 118.700 0.050 0.000 2.410 144 N HA -0.185 4.579 4.740 0.040 0.000 0.281 144 N C -0.519 175.007 175.510 0.027 0.000 1.241 144 N CA 0.637 53.711 53.050 0.040 0.000 0.998 144 N CB -0.270 38.242 38.487 0.041 0.000 1.376 144 N HN -0.094 8.280 8.380 0.060 0.042 0.490 145 A N 4.847 127.681 122.820 0.023 0.000 2.042 145 A HA 0.166 4.495 4.320 0.015 0.000 0.207 145 A C 0.800 178.391 177.584 0.013 0.000 1.598 145 A CA 1.229 53.275 52.037 0.016 0.000 0.818 145 A CB 0.356 19.365 19.000 0.016 0.000 1.169 145 A HN 0.020 8.185 8.150 0.024 0.000 0.548 146 D N -1.798 118.610 120.400 0.013 0.000 2.149 146 D HA -0.076 4.569 4.640 0.008 0.000 0.201 146 D C 0.031 176.336 176.300 0.009 0.000 0.972 146 D CA 0.461 54.467 54.000 0.010 0.000 0.835 146 D CB 0.282 41.088 40.800 0.010 0.000 0.966 146 D HN 0.241 8.620 8.370 0.015 0.000 0.476 147 S N -2.054 113.653 115.700 0.012 0.000 3.465 147 S HA -0.150 4.329 4.470 0.015 0.000 0.849 147 S C -1.004 173.601 174.600 0.009 0.000 1.200 147 S CA 0.720 58.926 58.200 0.011 0.000 0.947 147 S CB 0.646 63.850 63.200 0.006 0.000 0.609 147 S HN -0.277 8.042 8.310 0.016 0.000 0.300 148 G N 2.963 111.768 108.800 0.009 0.000 2.387 148 G HA2 0.117 4.080 3.960 0.004 0.000 0.309 148 G HA3 0.117 4.082 3.960 0.008 0.000 0.309 148 G C -2.454 172.451 174.900 0.007 0.000 1.641 148 G CA -0.451 44.653 45.100 0.007 0.000 0.904 148 G HN 0.154 8.450 8.290 0.010 0.000 0.661 149 Q N 0.000 119.802 119.800 0.004 0.000 2.315 149 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 149 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 149 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 149 Q HN 0.000 8.271 8.270 0.002 0.000 0.481