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 2g0q_1_A DATA FIRST_RESID 10 DATA SEQUENCE CSSDSLQLHN VFVYGSFQDP DVINVMLDRT PEIVSATLPG FQRFRLKGRL DATA SEQUENCE YPCIVPSEKG EVHGKVLMGV TSDELENLDA VEGNEYERVT VGIVREDNSE DATA SEQUENCE KMAVKTYMWI NKADPDMFGE WNFEEWKRLH KKKFIETFKK IMECKKKPQ 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 10 C HA 0.000 4.468 4.460 0.014 0.000 0.325 10 C C 0.000 174.994 174.990 0.007 0.000 1.270 10 C CA 0.000 59.025 59.018 0.011 0.000 1.963 10 C CB 0.000 27.745 27.740 0.008 0.000 2.134 11 S N 4.004 119.707 115.700 0.007 0.000 3.067 11 S HA 0.161 4.632 4.470 0.001 0.000 0.253 11 S C 0.192 174.793 174.600 0.002 0.000 0.942 11 S CA 0.862 59.064 58.200 0.004 0.000 1.197 11 S CB 0.045 63.248 63.200 0.005 0.000 1.143 11 S HN 0.667 8.982 8.310 0.009 0.000 0.638 12 S N 1.359 117.060 115.700 0.002 0.000 2.527 12 S HA -0.171 4.300 4.470 0.002 0.000 0.222 12 S C -0.595 174.002 174.600 -0.006 0.000 0.985 12 S CA 0.922 59.122 58.200 0.001 0.000 0.921 12 S CB 0.538 63.741 63.200 0.006 0.000 0.772 12 S HN 0.013 8.325 8.310 0.004 0.000 0.529 13 D N 0.326 120.720 120.400 -0.010 0.000 4.161 13 D HA -0.090 4.538 4.640 -0.019 0.000 0.246 13 D C -1.471 174.809 176.300 -0.033 0.000 1.064 13 D CA 0.847 54.835 54.000 -0.020 0.000 1.187 13 D CB 0.393 41.183 40.800 -0.018 0.000 0.871 13 D HN -0.086 8.227 8.370 -0.007 0.052 0.413 14 S N 1.817 117.493 115.700 -0.040 0.000 2.891 14 S HA 0.189 4.671 4.470 -0.081 -0.061 0.186 14 S C -1.556 172.985 174.600 -0.098 0.000 1.401 14 S CA -0.427 57.733 58.200 -0.068 0.000 1.035 14 S CB -1.109 62.063 63.200 -0.047 0.000 1.293 14 S HN 0.081 8.372 8.310 -0.031 0.000 0.493 15 L N 2.407 123.564 121.223 -0.110 0.000 2.590 15 L HA 0.189 4.466 4.340 -0.105 0.000 0.181 15 L C 0.761 177.523 176.870 -0.180 0.000 1.134 15 L CA 1.484 56.255 54.840 -0.115 0.000 0.850 15 L CB 0.834 42.851 42.059 -0.070 0.000 1.172 15 L HN -0.474 7.699 8.230 -0.095 0.000 0.498 16 Q N -3.563 116.143 119.800 -0.156 0.000 2.384 16 Q HA -0.104 4.110 4.340 -0.210 0.000 0.207 16 Q C -0.578 175.279 176.000 -0.238 0.000 0.904 16 Q CA 0.247 55.949 55.803 -0.169 0.000 0.933 16 Q CB 0.630 29.331 28.738 -0.062 0.000 1.077 16 Q HN 0.094 8.299 8.270 -0.108 0.000 0.522 17 L N -2.120 118.971 121.223 -0.221 0.000 2.360 17 L HA 0.284 4.760 4.340 -0.005 -0.138 0.271 17 L C -0.248 176.458 176.870 -0.273 0.000 1.057 17 L CA -1.085 53.673 54.840 -0.137 0.000 0.803 17 L CB 2.048 44.083 42.059 -0.039 0.000 1.207 17 L HN -0.730 7.400 8.230 -0.179 -0.008 0.445 18 H N -0.880 118.186 119.070 -0.006 0.000 2.771 18 H HA 0.304 4.857 4.556 -0.005 0.000 0.367 18 H C -1.490 173.837 175.328 -0.002 0.000 1.172 18 H CA -1.646 54.399 56.048 -0.005 0.000 1.186 18 H CB 4.135 33.894 29.762 -0.005 0.000 1.790 18 H HN 0.806 9.089 8.280 0.188 0.109 0.556 19 N N -0.572 118.205 118.700 0.128 0.000 2.295 19 N HA 0.666 5.699 4.740 0.081 -0.245 0.293 19 N C -1.825 173.734 175.510 0.083 0.000 1.040 19 N CA -1.241 51.859 53.050 0.083 0.000 0.840 19 N CB 2.476 40.996 38.487 0.055 0.000 1.468 19 N HN 0.205 8.665 8.380 0.133 0.000 0.478 20 V N 0.666 120.633 119.914 0.089 0.000 2.789 20 V HA 0.657 5.018 4.120 0.081 -0.191 0.311 20 V C -2.219 173.977 176.094 0.169 0.000 1.073 20 V CA -1.122 61.242 62.300 0.106 0.000 0.921 20 V CB 4.277 36.166 31.823 0.112 0.000 1.009 20 V HN 0.685 8.819 8.190 0.081 0.105 0.426 21 F N 7.481 127.445 119.950 0.024 0.000 2.411 21 F HA 0.607 5.317 4.527 0.044 -0.156 0.355 21 F C -1.270 174.616 175.800 0.143 0.000 1.117 21 F CA -1.902 56.123 58.000 0.042 0.000 1.139 21 F CB 2.676 41.659 39.000 -0.028 0.000 1.120 21 F HN 0.953 9.292 8.300 0.245 0.108 0.493 22 V N 4.041 123.781 119.914 -0.290 0.000 2.973 22 V HA 0.231 4.452 4.120 0.169 0.000 0.314 22 V C -1.835 174.084 176.094 -0.292 0.000 1.066 22 V CA -2.408 59.815 62.300 -0.129 0.000 1.021 22 V CB 1.839 33.625 31.823 -0.062 0.000 1.076 22 V HN 0.746 8.601 8.190 -0.380 0.107 0.462 23 Y N -1.566 118.560 120.300 -0.289 0.000 3.260 23 Y HA 0.321 4.662 4.550 -0.349 0.000 0.202 23 Y C -1.709 174.082 175.900 -0.182 0.000 0.962 23 Y CA 0.022 57.951 58.100 -0.286 0.000 1.582 23 Y CB 0.221 38.528 38.460 -0.256 0.000 1.478 23 Y HN 0.089 8.142 8.280 -0.378 0.000 0.384 24 G N -2.101 106.176 108.800 -0.872 0.000 2.766 24 G HA2 0.015 3.831 3.960 -0.240 0.000 0.206 24 G HA3 0.015 3.623 3.960 -0.586 0.000 0.206 24 G C 1.396 176.023 174.900 -0.454 0.000 2.072 24 G CA -0.727 44.056 45.100 -0.529 0.000 0.798 24 G HN -0.260 6.802 8.290 -2.047 0.000 0.703 25 S N 2.733 118.070 115.700 -0.606 0.000 2.383 25 S HA -0.187 4.078 4.470 -0.341 0.000 0.229 25 S C 1.765 176.100 174.600 -0.441 0.000 1.030 25 S CA 2.582 60.452 58.200 -0.550 0.000 1.002 25 S CB 0.134 62.856 63.200 -0.797 0.000 0.829 25 S HN 0.428 8.273 8.310 -0.776 0.000 0.467 26 F N -4.266 115.488 119.950 -0.326 0.000 2.664 26 F HA 0.126 4.550 4.527 -0.171 0.000 0.301 26 F C 0.111 175.801 175.800 -0.182 0.000 1.126 26 F CA -1.371 56.494 58.000 -0.225 0.000 1.373 26 F CB -1.329 37.541 39.000 -0.215 0.000 1.042 26 F HN -0.028 7.864 8.300 -0.644 0.021 0.535 27 Q N -1.018 118.752 119.800 -0.049 0.000 2.365 27 Q HA -0.066 4.249 4.340 -0.042 0.000 0.203 27 Q C -0.605 175.396 176.000 0.001 0.000 0.929 27 Q CA 0.457 56.236 55.803 -0.040 0.000 0.948 27 Q CB 0.849 29.553 28.738 -0.057 0.000 1.043 27 Q HN -0.551 7.565 8.270 -0.128 0.077 0.505 28 D N -1.510 118.900 120.400 0.016 0.000 2.391 28 D HA 0.371 5.022 4.640 0.018 0.000 0.245 28 D C -1.281 175.037 176.300 0.030 0.000 1.069 28 D CA -3.745 50.268 54.000 0.021 0.000 0.831 28 D CB 2.383 43.191 40.800 0.013 0.000 1.204 28 D HN -0.738 7.547 8.370 0.030 0.103 0.503 29 P HA -0.141 4.284 4.420 0.009 0.000 0.221 29 P C 0.585 177.893 177.300 0.013 0.000 1.150 29 P CA 1.716 64.824 63.100 0.013 0.000 0.800 29 P CB 0.642 32.348 31.700 0.009 0.000 0.787 30 D N -1.212 119.197 120.400 0.015 0.000 2.117 30 D HA -0.235 4.410 4.640 0.009 0.000 0.198 30 D C 1.897 178.209 176.300 0.020 0.000 0.982 30 D CA 3.547 57.555 54.000 0.013 0.000 0.828 30 D CB -0.040 40.766 40.800 0.010 0.000 0.967 30 D HN -0.707 7.768 8.370 0.016 -0.096 0.464 31 V N -0.154 119.780 119.914 0.034 0.000 2.626 31 V HA -0.369 3.774 4.120 0.038 0.000 0.252 31 V C 1.166 177.303 176.094 0.072 0.000 1.067 31 V CA 3.088 65.421 62.300 0.055 0.000 1.081 31 V CB -0.035 31.828 31.823 0.066 0.000 0.686 31 V HN -0.310 8.179 8.190 0.032 -0.280 0.468 32 I N 0.334 120.933 120.570 0.048 0.000 2.202 32 I HA -0.499 3.652 4.170 -0.033 0.000 0.242 32 I C 1.925 178.028 176.117 -0.022 0.000 1.091 32 I CA 2.649 63.943 61.300 -0.011 0.000 1.368 32 I CB -1.567 36.408 38.000 -0.040 0.000 1.058 32 I HN -0.688 7.420 8.210 0.044 0.129 0.410 33 N N 0.062 118.757 118.700 -0.008 0.000 2.149 33 N HA -0.339 4.485 4.740 -0.017 -0.094 0.188 33 N C 2.515 178.022 175.510 -0.005 0.000 1.019 33 N CA 3.796 56.840 53.050 -0.009 0.000 0.857 33 N CB -0.011 38.474 38.487 -0.003 0.000 0.997 33 N HN -0.230 8.150 8.380 -0.001 0.000 0.426 34 V N -0.767 119.150 119.914 0.005 0.000 2.379 34 V HA -0.361 3.761 4.120 0.004 0.000 0.243 34 V C 1.285 177.386 176.094 0.011 0.000 1.035 34 V CA 2.892 65.197 62.300 0.009 0.000 1.035 34 V CB 0.213 32.045 31.823 0.014 0.000 0.673 34 V HN -0.737 7.348 8.190 0.011 0.112 0.457 35 M N -1.606 118.009 119.600 0.024 0.000 2.159 35 M HA -0.239 4.263 4.480 0.038 0.000 0.263 35 M C 1.163 177.458 176.300 -0.010 0.000 1.063 35 M CA 2.392 57.712 55.300 0.033 0.000 1.110 35 M CB 0.448 33.116 32.600 0.113 0.000 1.374 35 M HN 0.080 8.277 8.290 0.034 0.114 0.411 36 L N -8.475 112.726 121.223 -0.036 0.000 2.919 36 L HA 0.297 4.615 4.340 -0.036 0.000 0.169 36 L C 0.274 177.126 176.870 -0.029 0.000 1.228 36 L CA 0.909 55.721 54.840 -0.046 0.000 0.862 36 L CB 1.237 43.248 42.059 -0.080 0.000 1.313 36 L HN -0.194 8.014 8.230 -0.038 0.000 0.526 37 D N -2.970 117.412 120.400 -0.029 0.000 1.068 37 D HA -0.040 4.649 4.640 -0.013 -0.057 0.853 37 D C -1.232 175.057 176.300 -0.018 0.000 0.459 37 D CA 0.268 54.257 54.000 -0.019 0.000 1.343 37 D CB 0.831 41.621 40.800 -0.017 0.000 1.269 37 D HN -0.505 7.843 8.370 -0.038 0.000 0.405 38 R N -1.940 118.546 120.500 -0.024 0.000 2.930 38 R HA 0.382 4.863 4.340 -0.014 -0.150 0.257 38 R C -1.635 174.648 176.300 -0.028 0.000 1.107 38 R CA -1.767 54.321 56.100 -0.020 0.000 0.999 38 R CB 3.709 34.000 30.300 -0.015 0.000 1.209 38 R HN -0.268 7.983 8.270 -0.032 0.000 0.486 39 T N 2.936 117.478 114.554 -0.021 0.000 2.833 39 T HA 0.380 4.706 4.350 -0.040 0.000 0.297 39 T C -2.174 172.516 174.700 -0.016 0.000 1.015 39 T CA -2.451 59.635 62.100 -0.024 0.000 0.963 39 T CB 0.906 69.765 68.868 -0.014 0.000 0.955 39 T HN 0.149 8.380 8.240 -0.014 0.000 0.449 40 P HA -0.204 4.214 4.420 -0.003 0.000 0.267 40 P C -0.601 176.701 177.300 0.002 0.000 1.201 40 P CA -0.270 62.827 63.100 -0.007 0.000 0.775 40 P CB 0.566 32.262 31.700 -0.007 0.000 0.854 41 E N 2.702 122.907 120.200 0.009 0.000 2.480 41 E HA -0.213 4.145 4.350 0.013 0.000 0.258 41 E C -1.050 175.564 176.600 0.023 0.000 0.984 41 E CA 0.551 56.960 56.400 0.015 0.000 0.930 41 E CB 0.609 30.319 29.700 0.017 0.000 0.936 41 E HN -0.167 8.198 8.360 0.009 0.000 0.466 42 I N 5.060 125.645 120.570 0.025 0.000 2.392 42 I HA 0.852 5.359 4.170 0.036 -0.316 0.295 42 I C -0.268 175.876 176.117 0.046 0.000 0.985 42 I CA -1.274 60.046 61.300 0.033 0.000 1.221 42 I CB 1.974 39.990 38.000 0.027 0.000 1.366 42 I HN 0.122 8.346 8.210 0.022 0.000 0.467 43 V N 6.167 126.118 119.914 0.062 0.000 2.789 43 V HA 0.429 4.589 4.120 0.065 0.000 0.311 43 V C -1.890 174.265 176.094 0.102 0.000 1.073 43 V CA -2.478 59.867 62.300 0.074 0.000 0.921 43 V CB 5.159 37.024 31.823 0.070 0.000 1.009 43 V HN 0.787 9.017 8.190 0.067 0.000 0.426 44 S N 9.062 124.827 115.700 0.108 0.000 2.505 44 S HA 0.314 5.039 4.470 0.154 -0.163 0.276 44 S C -1.077 173.617 174.600 0.157 0.000 1.274 44 S CA 1.468 59.754 58.200 0.143 0.000 1.053 44 S CB 0.205 63.492 63.200 0.144 0.000 0.919 44 S HN 0.494 8.860 8.310 0.094 0.000 0.490 45 A N 5.879 128.828 122.820 0.215 0.000 2.515 45 A HA 0.979 5.525 4.320 0.088 -0.173 0.296 45 A C -1.959 175.697 177.584 0.119 0.000 1.094 45 A CA -1.494 50.639 52.037 0.160 0.000 0.718 45 A CB 4.381 23.480 19.000 0.165 0.000 1.307 45 A HN 1.104 9.308 8.150 0.279 0.114 0.408 46 T N 2.460 116.955 114.554 -0.097 0.000 2.779 46 T HA 0.629 4.999 4.350 -0.282 -0.190 0.280 46 T C -1.360 173.140 174.700 -0.334 0.000 0.987 46 T CA -0.458 61.467 62.100 -0.292 0.000 0.966 46 T CB 1.792 70.390 68.868 -0.451 0.000 0.933 46 T HN 0.683 8.754 8.240 -0.084 0.119 0.442 47 L N 8.446 129.428 121.223 -0.401 0.000 2.272 47 L HA 0.751 4.855 4.340 -0.394 0.000 0.284 47 L C -2.752 174.069 176.870 -0.083 0.000 1.045 47 L CA -3.884 50.717 54.840 -0.397 0.000 0.842 47 L CB 2.188 43.795 42.059 -0.752 0.000 1.224 47 L HN 1.152 9.090 8.230 -0.288 0.119 0.430 48 P HA 0.107 4.546 4.420 0.032 0.000 0.285 48 P C -0.193 177.155 177.300 0.081 0.000 1.259 48 P CA -0.772 62.343 63.100 0.026 0.000 0.794 48 P CB 0.560 32.256 31.700 -0.007 0.000 0.940 49 G N 1.742 110.559 108.800 0.029 0.000 2.144 49 G HA2 -0.296 3.689 3.960 -0.125 0.000 0.218 49 G HA3 -0.296 3.556 3.960 -0.179 0.000 0.218 49 G C -1.244 173.436 174.900 -0.367 0.000 0.988 49 G CA -0.028 44.990 45.100 -0.138 0.000 0.659 49 G HN 0.518 8.833 8.290 0.042 0.000 0.522 50 F N -1.694 118.269 119.950 0.022 0.000 2.626 50 F HA 0.408 5.202 4.527 0.074 -0.222 0.311 50 F C -2.673 173.181 175.800 0.089 0.000 1.088 50 F CA -1.155 56.876 58.000 0.052 0.000 0.949 50 F CB 4.813 43.822 39.000 0.015 0.000 1.322 50 F HN -0.927 7.444 8.300 0.187 0.041 0.461 51 Q N -0.952 119.050 119.800 0.337 0.000 2.345 51 Q HA 0.400 4.867 4.340 0.213 0.000 0.275 51 Q C -2.326 173.808 176.000 0.223 0.000 1.063 51 Q CA -1.708 54.244 55.803 0.249 0.000 0.819 51 Q CB 4.834 33.712 28.738 0.233 0.000 1.356 51 Q HN 0.902 9.310 8.270 0.407 0.106 0.418 52 R N 5.125 125.595 120.500 -0.050 0.000 2.407 52 R HA 0.895 5.491 4.340 -0.024 -0.270 0.303 52 R C -1.288 174.830 176.300 -0.303 0.000 0.981 52 R CA -0.767 55.156 56.100 -0.295 0.000 0.905 52 R CB 1.997 31.654 30.300 -1.072 0.000 1.099 52 R HN 0.315 8.549 8.270 -0.059 0.000 0.459 53 F N 1.569 121.348 119.950 -0.285 0.000 2.509 53 F HA 0.325 4.798 4.527 -0.091 0.000 0.334 53 F C -0.543 175.138 175.800 -0.197 0.000 1.060 53 F CA -1.652 56.244 58.000 -0.174 0.000 0.997 53 F CB 3.673 42.602 39.000 -0.118 0.000 1.271 53 F HN 0.138 8.559 8.300 0.202 0.000 0.488 54 R N -1.775 118.781 120.500 0.094 0.000 2.673 54 R HA 0.532 4.895 4.340 0.038 0.000 0.281 54 R C -2.352 173.985 176.300 0.063 0.000 0.991 54 R CA -0.842 55.307 56.100 0.083 0.000 0.896 54 R CB 2.974 33.408 30.300 0.223 0.000 1.201 54 R HN 0.460 8.815 8.270 0.143 0.000 0.457 55 L N -0.782 120.457 121.223 0.027 0.000 3.055 55 L HA 0.100 4.436 4.340 -0.007 0.000 0.260 55 L C -2.506 174.317 176.870 -0.078 0.000 0.986 55 L CA 0.409 55.233 54.840 -0.027 0.000 1.009 55 L CB 3.711 45.733 42.059 -0.062 0.000 1.508 55 L HN 0.228 8.480 8.230 0.036 0.000 0.407 56 K N 0.817 121.139 120.400 -0.129 0.000 2.543 56 K HA 0.380 4.596 4.320 -0.371 -0.119 0.255 56 K C -0.789 175.661 176.600 -0.251 0.000 0.934 56 K CA -0.571 55.591 56.287 -0.210 0.000 0.810 56 K CB 1.698 34.160 32.500 -0.063 0.000 1.315 56 K HN 0.170 8.360 8.250 -0.100 0.000 0.433 57 G N 6.853 115.403 108.800 -0.417 0.000 2.483 57 G HA2 -0.168 3.687 3.960 -0.175 0.000 0.196 57 G HA3 -0.168 3.686 3.960 -0.178 0.000 0.196 57 G C -0.132 174.572 174.900 -0.327 0.000 2.335 57 G CA 0.399 45.338 45.100 -0.268 0.000 1.576 57 G HN 0.377 8.224 8.290 -0.740 0.000 0.499 58 R N 0.584 120.914 120.500 -0.284 0.000 2.075 58 R HA -0.026 4.238 4.340 -0.127 0.000 0.220 58 R C -1.236 174.889 176.300 -0.293 0.000 1.118 58 R CA 1.053 57.036 56.100 -0.196 0.000 0.986 58 R CB 0.346 30.588 30.300 -0.096 0.000 0.884 58 R HN 0.054 8.178 8.270 -0.243 0.000 0.439 59 L N -4.378 116.617 121.223 -0.380 0.000 2.309 59 L HA 0.219 4.424 4.340 -0.226 0.000 0.261 59 L C -2.283 174.271 176.870 -0.527 0.000 1.021 59 L CA -1.265 53.365 54.840 -0.349 0.000 0.823 59 L CB 2.473 44.408 42.059 -0.206 0.000 1.366 59 L HN -0.755 7.277 8.230 -0.329 0.000 0.423 60 Y N -1.322 118.920 120.300 -0.097 0.000 2.662 60 Y HA 0.668 5.424 4.550 -0.039 -0.230 0.335 60 Y C -1.991 173.878 175.900 -0.051 0.000 1.066 60 Y CA -3.780 54.292 58.100 -0.047 0.000 1.116 60 Y CB 1.186 39.645 38.460 -0.001 0.000 1.308 60 Y HN 0.188 8.497 8.280 0.047 0.000 0.502 61 P HA 0.059 4.649 4.420 0.016 -0.160 0.261 61 P C -1.239 176.186 177.300 0.208 0.000 1.203 61 P CA 0.096 63.239 63.100 0.071 0.000 0.767 61 P CB -0.575 31.131 31.700 0.009 0.000 0.785 62 C N 1.019 120.393 119.300 0.124 0.000 2.630 62 C HA 0.343 5.105 4.460 0.503 0.000 0.346 62 C C -1.808 173.249 174.990 0.112 0.000 1.245 62 C CA -3.758 55.387 59.018 0.211 0.000 1.804 62 C CB 3.966 31.590 27.740 -0.194 0.000 2.279 62 C HN -0.353 7.897 8.230 0.034 0.000 0.498 63 I N 0.553 121.186 120.570 0.104 0.000 2.410 63 I HA 0.790 5.226 4.170 0.126 -0.191 0.286 63 I C -0.958 175.326 176.117 0.279 0.000 1.009 63 I CA -1.829 59.522 61.300 0.085 0.000 1.111 63 I CB 1.086 38.977 38.000 -0.183 0.000 1.262 63 I HN 0.474 8.835 8.210 0.253 0.000 0.443 64 V N 2.877 123.007 119.914 0.360 0.000 2.876 64 V HA 0.673 5.033 4.120 0.400 0.000 0.312 64 V C -2.669 173.647 176.094 0.370 0.000 1.085 64 V CA -4.173 58.347 62.300 0.367 0.000 0.945 64 V CB 2.743 34.694 31.823 0.213 0.000 1.017 64 V HN 0.956 9.369 8.190 0.371 0.000 0.428 65 P HA 0.174 4.119 4.420 -1.093 -0.180 0.264 65 P C -1.179 176.031 177.300 -0.150 0.000 1.229 65 P CA 0.010 62.871 63.100 -0.398 0.000 0.780 65 P CB -0.711 30.743 31.700 -0.411 0.000 0.808 66 S N 3.824 119.450 115.700 -0.122 0.000 2.659 66 S HA 0.181 4.661 4.470 0.018 0.000 0.312 66 S C 0.636 175.207 174.600 -0.048 0.000 1.114 66 S CA -2.806 55.395 58.200 0.001 0.000 1.063 66 S CB 1.593 64.871 63.200 0.129 0.000 0.996 66 S HN -0.236 7.926 8.310 -0.207 0.024 0.478 67 E N 8.776 128.949 120.200 -0.045 0.000 2.153 67 E HA -0.192 4.110 4.350 -0.080 0.000 0.194 67 E C 0.733 177.327 176.600 -0.009 0.000 0.988 67 E CA 2.502 58.875 56.400 -0.045 0.000 0.811 67 E CB -0.284 29.397 29.700 -0.032 0.000 0.746 67 E HN 0.765 9.107 8.360 -0.030 0.000 0.466 68 K N -2.673 117.738 120.400 0.018 0.000 2.387 68 K HA 0.044 4.377 4.320 0.022 0.000 0.198 68 K C -0.849 175.784 176.600 0.055 0.000 1.022 68 K CA -0.692 55.614 56.287 0.033 0.000 1.128 68 K CB 0.295 32.819 32.500 0.039 0.000 0.853 68 K HN -0.239 7.997 8.250 0.026 0.030 0.523 69 G N -1.482 107.357 108.800 0.065 0.000 2.600 69 G HA2 0.179 4.208 3.960 0.116 0.000 0.303 69 G HA3 0.179 4.213 3.960 0.123 0.000 0.303 69 G C -2.822 172.148 174.900 0.117 0.000 1.253 69 G CA -1.536 43.628 45.100 0.106 0.000 0.974 69 G HN -0.320 7.800 8.290 0.042 0.195 0.483 70 E N -0.867 119.434 120.200 0.169 0.000 2.352 70 E HA 0.517 5.178 4.350 0.133 -0.232 0.280 70 E C -1.960 174.788 176.600 0.247 0.000 0.930 70 E CA -1.960 54.533 56.400 0.156 0.000 0.765 70 E CB 3.515 33.272 29.700 0.095 0.000 1.219 70 E HN -0.124 8.362 8.360 0.210 0.000 0.434 71 V N 2.367 122.398 119.914 0.195 0.000 2.357 71 V HA 0.224 4.646 4.120 0.504 0.000 0.284 71 V C -1.100 175.152 176.094 0.264 0.000 1.018 71 V CA -1.318 61.175 62.300 0.321 0.000 0.841 71 V CB 2.056 34.064 31.823 0.307 0.000 0.991 71 V HN 0.986 9.108 8.190 0.097 0.126 0.437 72 H N 8.801 127.928 119.070 0.095 0.000 2.652 72 H HA 0.448 5.256 4.556 0.157 -0.158 0.298 72 H C -0.191 175.181 175.328 0.072 0.000 1.076 72 H CA -0.071 55.976 56.048 -0.001 0.000 1.360 72 H CB 0.779 30.394 29.762 -0.246 0.000 1.421 72 H HN 0.657 9.112 8.280 0.293 0.000 0.464 73 G N 3.328 112.350 108.800 0.370 0.000 2.947 73 G HA2 0.390 4.399 3.960 0.081 0.000 0.293 73 G HA3 0.390 4.164 3.960 -0.311 0.000 0.293 73 G C -2.659 172.295 174.900 0.090 0.000 1.243 73 G CA -0.023 45.126 45.100 0.081 0.000 0.802 73 G HN 0.875 9.481 8.290 0.526 0.000 0.560 74 K N -0.732 119.573 120.400 -0.158 0.000 2.318 74 K HA 0.974 5.550 4.320 0.113 -0.189 0.249 74 K C -1.224 175.369 176.600 -0.013 0.000 0.942 74 K CA -2.136 54.146 56.287 -0.008 0.000 0.808 74 K CB 4.259 36.758 32.500 -0.001 0.000 1.189 74 K HN -0.285 7.704 8.250 -0.435 0.000 0.428 75 V N 2.048 122.033 119.914 0.119 0.000 2.459 75 V HA 0.614 5.016 4.120 0.148 -0.193 0.295 75 V C -1.163 174.974 176.094 0.072 0.000 1.029 75 V CA -1.499 60.885 62.300 0.140 0.000 0.874 75 V CB 2.113 34.047 31.823 0.184 0.000 0.985 75 V HN 0.970 9.120 8.190 0.128 0.116 0.438 76 L N 7.394 128.649 121.223 0.054 0.000 2.259 76 L HA 0.249 4.719 4.340 0.022 -0.117 0.288 76 L C -0.874 176.019 176.870 0.038 0.000 1.051 76 L CA -0.854 54.003 54.840 0.027 0.000 0.824 76 L CB -0.222 41.833 42.059 -0.006 0.000 1.206 76 L HN 1.056 9.224 8.230 0.066 0.102 0.429 77 M N 0.495 120.116 119.600 0.035 0.000 2.383 77 M HA 0.630 5.297 4.480 0.046 -0.160 0.325 77 M C -0.289 176.026 176.300 0.025 0.000 1.092 77 M CA -1.930 53.392 55.300 0.036 0.000 0.961 77 M CB 2.730 35.351 32.600 0.034 0.000 1.672 77 M HN 0.837 9.038 8.290 0.031 0.108 0.438 78 G N 0.230 109.048 108.800 0.029 0.000 2.145 78 G HA2 -0.334 3.634 3.960 0.013 0.000 0.176 78 G HA3 -0.334 3.634 3.960 0.013 0.000 0.176 78 G C -1.329 173.589 174.900 0.030 0.000 1.013 78 G CA -0.190 44.922 45.100 0.021 0.000 0.689 78 G HN 0.569 8.883 8.290 0.040 0.000 0.506 79 V N 1.583 121.530 119.914 0.055 0.000 2.607 79 V HA 0.261 4.393 4.120 0.019 0.000 0.289 79 V C -0.652 175.512 176.094 0.118 0.000 1.053 79 V CA -1.801 60.530 62.300 0.050 0.000 0.996 79 V CB 2.038 33.870 31.823 0.014 0.000 0.995 79 V HN -0.338 7.894 8.190 0.070 0.000 0.476 80 T N 3.899 118.498 114.554 0.074 0.000 2.813 80 T HA 0.084 4.516 4.350 0.137 0.000 0.297 80 T C 1.278 176.037 174.700 0.098 0.000 1.036 80 T CA -0.557 61.602 62.100 0.098 0.000 1.044 80 T CB 1.115 70.006 68.868 0.039 0.000 0.993 80 T HN 0.026 8.283 8.240 0.028 0.000 0.535 81 S N 1.032 116.808 115.700 0.128 0.000 2.383 81 S HA -0.271 4.092 4.470 -0.179 0.000 0.227 81 S C 1.713 176.282 174.600 -0.051 0.000 1.026 81 S CA 4.680 62.902 58.200 0.037 0.000 0.981 81 S CB -0.314 62.993 63.200 0.178 0.000 0.818 81 S HN 0.670 9.063 8.310 0.138 0.000 0.472 82 D N -0.111 120.280 120.400 -0.015 0.000 2.117 82 D HA -0.221 4.406 4.640 -0.022 0.000 0.197 82 D C 2.353 178.626 176.300 -0.045 0.000 0.987 82 D CA 3.768 57.754 54.000 -0.024 0.000 0.829 82 D CB -0.351 40.442 40.800 -0.011 0.000 0.961 82 D HN 0.304 8.680 8.370 0.009 0.000 0.460 83 E N -0.197 119.971 120.200 -0.055 0.000 2.106 83 E HA -0.225 4.207 4.350 -0.073 -0.126 0.192 83 E C 2.276 178.811 176.600 -0.107 0.000 0.984 83 E CA 2.368 58.720 56.400 -0.079 0.000 0.806 83 E CB -0.554 29.097 29.700 -0.081 0.000 0.750 83 E HN -0.118 8.219 8.360 -0.039 0.000 0.458 84 L N 0.708 121.846 121.223 -0.141 0.000 2.046 84 L HA -0.347 3.908 4.340 -0.143 0.000 0.208 84 L C 1.671 178.475 176.870 -0.110 0.000 1.077 84 L CA 3.530 58.249 54.840 -0.201 0.000 0.747 84 L CB -0.634 41.089 42.059 -0.560 0.000 0.896 84 L HN 0.063 8.130 8.230 -0.133 0.083 0.432 85 E N -2.269 117.873 120.200 -0.097 0.000 2.152 85 E HA -0.327 4.015 4.350 -0.014 0.000 0.192 85 E C 2.448 179.042 176.600 -0.010 0.000 0.983 85 E CA 2.576 58.955 56.400 -0.035 0.000 0.818 85 E CB -0.696 28.986 29.700 -0.030 0.000 0.758 85 E HN 0.140 8.429 8.360 -0.119 0.000 0.467 86 N N 0.555 119.237 118.700 -0.030 0.000 2.188 86 N HA -0.262 4.473 4.740 -0.009 0.000 0.184 86 N C 1.910 177.408 175.510 -0.021 0.000 1.018 86 N CA 3.295 56.330 53.050 -0.024 0.000 0.858 86 N CB -0.115 38.350 38.487 -0.037 0.000 0.989 86 N HN -0.114 8.032 8.380 -0.049 0.204 0.426 87 L N -0.570 120.625 121.223 -0.047 0.000 2.046 87 L HA -0.349 3.956 4.340 -0.059 0.000 0.208 87 L C 1.861 178.701 176.870 -0.050 0.000 1.077 87 L CA 3.295 58.098 54.840 -0.062 0.000 0.747 87 L CB -0.477 41.542 42.059 -0.067 0.000 0.896 87 L HN 0.457 8.538 8.230 -0.065 0.110 0.432 88 D N -1.191 119.269 120.400 0.100 0.000 2.144 88 D HA -0.340 4.528 4.640 0.379 0.000 0.199 88 D C 1.471 177.819 176.300 0.079 0.000 0.984 88 D CA 3.524 57.641 54.000 0.194 0.000 0.834 88 D CB 0.064 40.979 40.800 0.193 0.000 0.955 88 D HN -0.461 7.890 8.370 0.099 0.078 0.465 89 A N -1.438 121.405 122.820 0.039 0.000 1.873 89 A HA -0.272 4.068 4.320 0.033 0.000 0.215 89 A C 1.902 179.493 177.584 0.011 0.000 1.186 89 A CA 2.931 54.983 52.037 0.025 0.000 0.616 89 A CB -0.141 18.868 19.000 0.016 0.000 0.823 89 A HN -0.355 7.712 8.150 0.034 0.103 0.442 90 V N -2.168 117.748 119.914 0.004 0.000 2.270 90 V HA -0.362 3.756 4.120 -0.004 0.000 0.245 90 V C 2.859 178.921 176.094 -0.052 0.000 1.043 90 V CA 4.281 66.579 62.300 -0.002 0.000 1.014 90 V CB -0.074 31.800 31.823 0.086 0.000 0.645 90 V HN -0.061 8.028 8.190 0.008 0.105 0.447 91 E N -1.494 118.628 120.200 -0.131 0.000 2.216 91 E HA -0.156 4.139 4.350 -0.091 0.000 0.192 91 E C 2.519 179.163 176.600 0.074 0.000 0.988 91 E CA 1.987 58.291 56.400 -0.160 0.000 0.834 91 E CB -0.518 28.749 29.700 -0.721 0.000 0.772 91 E HN 0.518 8.668 8.360 -0.170 0.109 0.479 92 G N -1.344 107.490 108.800 0.058 0.000 2.501 92 G HA2 -0.236 4.081 3.960 0.200 0.000 0.220 92 G HA3 -0.236 3.901 3.960 0.105 -0.115 0.220 92 G C 0.408 175.355 174.900 0.079 0.000 1.114 92 G CA 1.365 46.539 45.100 0.123 0.000 0.757 92 G HN -0.169 7.998 8.290 -0.001 0.122 0.559 93 N N -0.448 118.286 118.700 0.057 0.000 2.205 93 N HA -0.186 4.562 4.740 0.014 0.000 0.186 93 N C 0.934 176.447 175.510 0.005 0.000 1.015 93 N CA 2.026 55.092 53.050 0.026 0.000 0.862 93 N CB 0.063 38.561 38.487 0.019 0.000 0.986 93 N HN -0.579 7.768 8.380 0.051 0.063 0.429 94 E N -5.672 114.544 120.200 0.026 0.000 2.753 94 E HA 0.130 4.361 4.350 -0.200 0.000 0.218 94 E C -1.945 174.436 176.600 -0.365 0.000 0.956 94 E CA -0.197 56.118 56.400 -0.142 0.000 1.244 94 E CB 1.774 31.464 29.700 -0.017 0.000 1.114 94 E HN -0.387 8.022 8.360 0.127 0.027 0.530 95 Y N -2.581 117.763 120.300 0.073 0.000 2.638 95 Y HA 0.448 5.126 4.550 0.069 -0.086 0.339 95 Y C -1.849 174.132 175.900 0.136 0.000 1.084 95 Y CA -1.225 56.958 58.100 0.138 0.000 1.068 95 Y CB 4.378 43.017 38.460 0.298 0.000 1.294 95 Y HN -0.486 7.804 8.280 0.199 0.110 0.480 96 E N -0.531 119.873 120.200 0.340 0.000 2.256 96 E HA 0.435 4.918 4.350 0.221 0.000 0.267 96 E C -1.851 174.867 176.600 0.196 0.000 0.892 96 E CA -2.435 54.096 56.400 0.219 0.000 0.775 96 E CB 4.261 34.012 29.700 0.085 0.000 1.207 96 E HN 0.179 8.769 8.360 0.384 0.000 0.420 97 R N 6.807 127.362 120.500 0.092 0.000 2.210 97 R HA 0.353 4.498 4.340 -0.609 -0.170 0.338 97 R C -0.930 175.266 176.300 -0.174 0.000 1.062 97 R CA -0.071 55.888 56.100 -0.236 0.000 0.902 97 R CB 0.191 30.378 30.300 -0.188 0.000 1.050 97 R HN 0.504 8.852 8.270 0.130 0.000 0.461 98 V N 3.722 123.503 119.914 -0.222 0.000 3.074 98 V HA 0.622 4.688 4.120 -0.090 0.000 0.314 98 V C -2.340 173.658 176.094 -0.161 0.000 1.117 98 V CA -3.055 59.164 62.300 -0.135 0.000 1.014 98 V CB 3.841 35.619 31.823 -0.076 0.000 1.057 98 V HN 0.946 8.937 8.190 -0.331 0.000 0.438 99 T N 3.096 117.590 114.554 -0.099 0.000 2.837 99 T HA 0.655 5.096 4.350 -0.115 -0.160 0.285 99 T C -0.637 174.009 174.700 -0.091 0.000 0.984 99 T CA -1.644 60.401 62.100 -0.090 0.000 1.049 99 T CB 0.447 69.286 68.868 -0.048 0.000 0.947 99 T HN 0.002 8.204 8.240 -0.062 0.000 0.472 100 V N 1.429 121.267 119.914 -0.126 0.000 3.160 100 V HA 0.615 4.710 4.120 -0.043 0.000 0.310 100 V C -2.561 173.466 176.094 -0.113 0.000 1.181 100 V CA -3.509 58.708 62.300 -0.138 0.000 1.047 100 V CB 4.108 35.715 31.823 -0.359 0.000 1.068 100 V HN 0.979 9.093 8.190 -0.126 0.000 0.441 101 G N -0.163 108.588 108.800 -0.081 0.000 2.370 101 G HA2 0.676 4.786 3.960 -0.079 0.000 0.317 101 G HA3 0.676 4.610 3.960 -0.043 0.000 0.317 101 G C -1.389 173.424 174.900 -0.144 0.000 1.162 101 G CA -1.398 43.653 45.100 -0.082 0.000 0.922 101 G HN 0.205 8.480 8.290 -0.024 0.000 0.454 102 I N 1.394 121.863 120.570 -0.169 0.000 2.693 102 I HA 0.930 5.097 4.170 -0.268 -0.158 0.303 102 I C -1.830 174.216 176.117 -0.117 0.000 1.025 102 I CA -2.967 58.197 61.300 -0.225 0.000 1.086 102 I CB 3.462 41.257 38.000 -0.342 0.000 1.268 102 I HN 0.906 8.935 8.210 -0.124 0.106 0.440 103 V N 2.630 122.479 119.914 -0.108 0.000 2.459 103 V HA 0.538 4.804 4.120 -0.034 -0.166 0.295 103 V C 0.042 176.126 176.094 -0.017 0.000 1.029 103 V CA -2.031 60.239 62.300 -0.050 0.000 0.874 103 V CB 2.515 34.312 31.823 -0.043 0.000 0.985 103 V HN 0.864 8.837 8.190 -0.156 0.123 0.438 104 R N 6.865 127.371 120.500 0.010 0.000 2.480 104 R HA -0.179 4.190 4.340 0.048 0.000 0.303 104 R C 0.073 176.404 176.300 0.053 0.000 0.985 104 R CA -0.314 55.809 56.100 0.037 0.000 1.051 104 R CB -1.212 29.109 30.300 0.035 0.000 0.935 104 R HN 0.875 9.040 8.270 0.005 0.108 0.410 105 E N 3.482 123.729 120.200 0.079 0.000 2.494 105 E HA -0.124 4.291 4.350 0.107 0.000 0.193 105 E C -0.035 176.623 176.600 0.096 0.000 1.074 105 E CA 0.976 57.441 56.400 0.109 0.000 0.867 105 E CB -0.003 29.793 29.700 0.159 0.000 0.924 105 E HN 0.326 8.738 8.360 0.086 0.000 0.502 106 D N -1.392 119.052 120.400 0.074 0.000 2.255 106 D HA -0.144 4.535 4.640 0.065 0.000 0.224 106 D C 0.190 176.524 176.300 0.056 0.000 0.997 106 D CA 2.394 56.431 54.000 0.062 0.000 0.906 106 D CB 0.014 40.844 40.800 0.051 0.000 1.047 106 D HN 0.403 8.691 8.370 0.069 0.122 0.458 107 N N -0.968 117.761 118.700 0.049 0.000 1.888 107 N HA 0.069 4.835 4.740 0.043 0.000 0.234 107 N C -0.658 174.881 175.510 0.047 0.000 1.126 107 N CA 0.495 53.571 53.050 0.043 0.000 1.081 107 N CB 1.073 39.580 38.487 0.033 0.000 1.450 107 N HN 0.074 8.481 8.380 0.046 0.000 0.502 108 S N -2.255 113.468 115.700 0.038 0.000 3.004 108 S HA 0.086 4.582 4.470 0.042 0.000 0.244 108 S C -1.852 172.762 174.600 0.024 0.000 0.870 108 S CA -0.087 58.135 58.200 0.037 0.000 1.267 108 S CB 1.458 64.682 63.200 0.039 0.000 1.208 108 S HN -0.113 8.216 8.310 0.032 0.000 0.624 109 E N 1.995 122.207 120.200 0.021 0.000 2.354 109 E HA 0.042 4.399 4.350 0.011 0.000 0.269 109 E C -0.946 175.656 176.600 0.004 0.000 1.036 109 E CA 0.212 56.620 56.400 0.013 0.000 0.876 109 E CB 1.090 30.798 29.700 0.014 0.000 1.009 109 E HN -0.146 8.230 8.360 0.026 0.000 0.416 110 K N 1.478 121.876 120.400 -0.002 0.000 2.156 110 K HA 0.643 5.097 4.320 -0.021 -0.146 0.254 110 K C -0.930 175.661 176.600 -0.015 0.000 0.950 110 K CA -1.119 55.160 56.287 -0.014 0.000 0.849 110 K CB 2.107 34.598 32.500 -0.015 0.000 1.100 110 K HN 0.114 8.364 8.250 0.001 0.000 0.434 111 M N 0.513 120.098 119.600 -0.025 0.000 2.618 111 M HA 0.277 4.747 4.480 -0.016 0.000 0.281 111 M C -2.015 174.263 176.300 -0.036 0.000 1.267 111 M CA -0.732 54.554 55.300 -0.022 0.000 0.845 111 M CB 5.229 37.822 32.600 -0.012 0.000 1.732 111 M HN 0.871 9.029 8.290 -0.039 0.109 0.461 112 A N 1.496 124.299 122.820 -0.028 0.000 2.287 112 A HA 0.899 5.380 4.320 -0.051 -0.192 0.317 112 A C -1.035 176.531 177.584 -0.030 0.000 1.220 112 A CA -1.215 50.801 52.037 -0.035 0.000 0.835 112 A CB 1.334 20.318 19.000 -0.025 0.000 1.180 112 A HN 0.218 8.357 8.150 -0.019 0.000 0.500 113 V N -2.399 117.488 119.914 -0.045 0.000 3.158 113 V HA 0.817 5.052 4.120 -0.004 -0.117 0.311 113 V C -1.874 174.189 176.094 -0.052 0.000 1.181 113 V CA -3.236 59.051 62.300 -0.022 0.000 1.054 113 V CB 3.092 34.925 31.823 0.017 0.000 1.085 113 V HN 0.685 8.831 8.190 -0.073 0.000 0.446 114 K N -0.824 119.549 120.400 -0.045 0.000 2.095 114 K HA 0.908 5.316 4.320 -0.151 -0.178 0.252 114 K C -0.529 175.987 176.600 -0.140 0.000 0.977 114 K CA -1.414 54.795 56.287 -0.129 0.000 0.900 114 K CB 1.834 34.234 32.500 -0.165 0.000 1.060 114 K HN -0.002 8.244 8.250 -0.005 0.000 0.449 115 T N -0.840 113.549 114.554 -0.275 0.000 2.739 115 T HA 0.455 4.761 4.350 -0.073 0.000 0.303 115 T C -2.193 172.225 174.700 -0.469 0.000 1.389 115 T CA -1.109 60.863 62.100 -0.214 0.000 1.001 115 T CB 1.979 70.821 68.868 -0.044 0.000 1.436 115 T HN 0.615 8.652 8.240 -0.338 0.000 0.500 116 Y N 1.194 121.429 120.300 -0.108 0.000 2.334 116 Y HA 0.688 5.461 4.550 -0.009 -0.228 0.336 116 Y C -0.936 174.785 175.900 -0.298 0.000 0.960 116 Y CA -1.118 56.911 58.100 -0.118 0.000 1.164 116 Y CB 1.581 40.055 38.460 0.023 0.000 1.155 116 Y HN 0.435 8.731 8.280 0.027 0.000 0.478 117 M N 3.339 122.991 119.600 0.087 0.000 2.472 117 M HA 0.308 4.891 4.480 0.025 -0.089 0.331 117 M C -1.641 174.934 176.300 0.458 0.000 1.170 117 M CA -1.222 54.169 55.300 0.152 0.000 1.009 117 M CB 4.130 36.779 32.600 0.081 0.000 1.672 117 M HN 0.570 8.938 8.290 0.129 0.000 0.453 118 W N 5.880 127.335 121.300 0.257 0.000 2.368 118 W HA 0.181 4.830 4.660 -0.018 0.000 0.316 118 W C 0.248 176.787 176.519 0.033 0.000 1.375 118 W CA 0.681 58.092 57.345 0.111 0.000 1.261 118 W CB 1.255 30.760 29.460 0.075 0.000 1.298 118 W HN 0.707 9.085 8.180 0.515 0.111 0.539 119 I N 6.034 126.293 120.570 -0.518 0.000 2.286 119 I HA -0.427 3.642 4.170 -0.168 0.000 0.245 119 I C -0.581 175.291 176.117 -0.408 0.000 1.104 119 I CA 1.754 62.820 61.300 -0.390 0.000 1.397 119 I CB -0.010 37.748 38.000 -0.404 0.000 1.072 119 I HN -0.190 7.496 8.210 -0.874 0.000 0.417 120 N N -1.775 116.482 118.700 -0.737 0.000 2.415 120 N HA -0.147 4.455 4.740 -0.231 0.000 0.250 120 N C 0.010 175.492 175.510 -0.045 0.000 1.127 120 N CA 0.002 52.841 53.050 -0.353 0.000 0.945 120 N CB -0.333 37.965 38.487 -0.315 0.000 1.196 120 N HN -0.463 7.038 8.380 -1.466 0.000 0.499 121 K N 3.278 123.675 120.400 -0.005 0.000 2.228 121 K HA -0.144 4.250 4.320 0.123 0.000 0.202 121 K C -0.035 176.602 176.600 0.061 0.000 1.051 121 K CA 0.609 56.933 56.287 0.063 0.000 0.960 121 K CB -0.049 32.471 32.500 0.034 0.000 0.743 121 K HN -0.004 8.217 8.250 -0.048 0.000 0.458 122 A N 0.075 122.920 122.820 0.041 0.000 2.540 122 A HA 0.155 4.495 4.320 0.033 0.000 0.340 122 A C -1.644 175.973 177.584 0.054 0.000 1.424 122 A CA -0.676 51.382 52.037 0.035 0.000 0.940 122 A CB 0.061 19.070 19.000 0.015 0.000 1.149 122 A HN -0.568 7.572 8.150 0.021 0.022 0.505 123 D N 4.819 125.258 120.400 0.065 0.000 2.863 123 D HA 0.287 4.982 4.640 0.091 0.000 0.245 123 D C -1.716 174.610 176.300 0.042 0.000 1.211 123 D CA -2.928 51.129 54.000 0.095 0.000 0.888 123 D CB 4.084 45.038 40.800 0.255 0.000 1.483 123 D HN -0.212 8.179 8.370 0.035 0.000 0.533 124 P HA 0.190 4.630 4.420 0.034 0.000 0.251 124 P C -0.482 176.872 177.300 0.090 0.000 1.223 124 P CA 0.351 63.476 63.100 0.041 0.000 0.796 124 P CB 0.785 32.485 31.700 -0.001 0.000 1.068 125 D N -0.724 119.712 120.400 0.061 0.000 2.213 125 D HA -0.013 4.663 4.640 0.061 0.000 0.205 125 D C 1.162 177.472 176.300 0.017 0.000 0.961 125 D CA 2.274 56.299 54.000 0.041 0.000 0.853 125 D CB 0.850 41.663 40.800 0.022 0.000 0.967 125 D HN 0.024 8.645 8.370 0.057 -0.216 0.496 126 M N -5.897 113.669 119.600 -0.058 0.000 2.562 126 M HA -0.074 4.338 4.480 -0.113 0.000 0.257 126 M C -0.372 176.021 176.300 0.155 0.000 1.099 126 M CA 1.272 56.501 55.300 -0.119 0.000 1.099 126 M CB 0.525 32.846 32.600 -0.466 0.000 1.427 126 M HN -0.616 7.905 8.290 -0.075 -0.275 0.489 127 F N 2.711 122.712 119.950 0.084 0.000 2.519 127 F HA -0.290 4.569 4.527 0.552 0.000 0.381 127 F C -1.128 174.826 175.800 0.256 0.000 1.076 127 F CA 0.997 59.161 58.000 0.274 0.000 1.095 127 F CB -0.788 38.306 39.000 0.156 0.000 1.046 127 F HN -0.984 7.287 8.300 0.259 0.185 0.559 128 G N 6.026 114.734 108.800 -0.154 0.000 2.702 128 G HA2 0.021 3.759 3.960 -0.369 0.000 0.296 128 G HA3 0.021 3.947 3.960 -0.057 0.000 0.296 128 G C -2.444 172.271 174.900 -0.309 0.000 1.463 128 G CA -0.582 44.371 45.100 -0.245 0.000 0.890 128 G HN -0.675 7.709 8.290 0.157 0.000 0.534 129 E N 1.601 121.648 120.200 -0.255 0.000 2.259 129 E HA -0.015 4.349 4.350 -0.286 -0.186 0.281 129 E C -0.827 175.784 176.600 0.017 0.000 1.037 129 E CA -1.546 54.749 56.400 -0.175 0.000 0.854 129 E CB 0.475 30.101 29.700 -0.124 0.000 1.051 129 E HN -0.003 8.230 8.360 -0.211 0.000 0.409 130 W N 5.590 126.784 121.300 -0.176 0.000 2.161 130 W HA -0.010 4.634 4.660 -0.026 0.000 0.344 130 W C 0.126 176.670 176.519 0.042 0.000 1.262 130 W CA -0.870 56.452 57.345 -0.038 0.000 1.270 130 W CB 1.332 30.788 29.460 -0.006 0.000 1.126 130 W HN 0.536 9.154 8.180 0.052 -0.406 0.598 131 N N 3.296 121.782 118.700 -0.357 0.000 2.060 131 N HA -0.448 4.150 4.740 -0.238 0.000 0.195 131 N C 1.738 176.982 175.510 -0.442 0.000 1.028 131 N CA 3.791 56.579 53.050 -0.437 0.000 0.861 131 N CB -0.608 37.504 38.487 -0.626 0.000 1.029 131 N HN 0.467 8.575 8.380 -0.453 0.000 0.428 132 F N -1.932 117.587 119.950 -0.720 0.000 2.216 132 F HA -0.282 4.114 4.527 -0.218 0.000 0.300 132 F C 2.298 178.037 175.800 -0.102 0.000 1.085 132 F CA 3.594 61.356 58.000 -0.395 0.000 1.326 132 F CB -0.539 38.118 39.000 -0.571 0.000 1.027 132 F HN 0.141 7.855 8.300 -0.963 0.008 0.497 133 E N -0.498 119.775 120.200 0.122 0.000 2.047 133 E HA -0.423 3.995 4.350 0.113 0.000 0.191 133 E C 2.074 178.699 176.600 0.042 0.000 0.987 133 E CA 3.099 59.556 56.400 0.095 0.000 0.799 133 E CB -0.395 29.348 29.700 0.072 0.000 0.752 133 E HN -0.343 7.965 8.360 0.126 0.127 0.449 134 E N 0.100 120.314 120.200 0.024 0.000 2.077 134 E HA -0.254 4.108 4.350 0.020 0.000 0.193 134 E C 1.762 178.409 176.600 0.080 0.000 0.989 134 E CA 2.641 59.059 56.400 0.030 0.000 0.800 134 E CB -0.262 29.444 29.700 0.011 0.000 0.746 134 E HN -0.503 7.861 8.360 0.007 0.000 0.452 135 W N -0.790 120.417 121.300 -0.154 0.000 2.388 135 W HA -0.322 4.269 4.660 -0.116 0.000 0.294 135 W C 1.368 177.864 176.519 -0.039 0.000 1.212 135 W CA 1.831 59.084 57.345 -0.154 0.000 1.271 135 W CB 0.579 29.839 29.460 -0.332 0.000 1.126 135 W HN 0.374 8.505 8.180 0.098 0.109 0.535 136 K N -0.222 120.105 120.400 -0.121 0.000 2.152 136 K HA -0.502 3.695 4.320 -0.205 0.000 0.206 136 K C 2.287 178.826 176.600 -0.101 0.000 1.048 136 K CA 3.477 59.690 56.287 -0.124 0.000 0.933 136 K CB -0.336 32.168 32.500 0.007 0.000 0.721 136 K HN 0.191 8.253 8.250 0.016 0.197 0.447 137 R N -0.869 119.578 120.500 -0.088 0.000 2.062 137 R HA -0.269 4.043 4.340 -0.047 0.000 0.231 137 R C 1.794 178.019 176.300 -0.125 0.000 1.136 137 R CA 3.613 59.670 56.100 -0.070 0.000 0.948 137 R CB -0.177 30.105 30.300 -0.031 0.000 0.845 137 R HN -0.639 7.471 8.270 -0.058 0.125 0.430 138 L N -4.582 116.515 121.223 -0.210 0.000 2.395 138 L HA -0.105 4.144 4.340 -0.151 0.000 0.218 138 L C 2.455 179.021 176.870 -0.506 0.000 1.130 138 L CA 1.752 56.427 54.840 -0.274 0.000 0.826 138 L CB -1.483 40.486 42.059 -0.150 0.000 0.941 138 L HN -0.693 7.352 8.230 -0.189 0.072 0.451 139 H N 0.175 118.740 119.070 -0.842 0.000 2.491 139 H HA -0.267 3.726 4.556 -0.937 0.000 0.290 139 H C 1.709 176.941 175.328 -0.160 0.000 1.050 139 H CA 3.502 59.093 56.048 -0.762 0.000 1.309 139 H CB 0.462 29.724 29.762 -0.833 0.000 1.392 139 H HN 0.331 8.008 8.280 -0.632 0.224 0.554 140 K N -1.578 118.789 120.400 -0.055 0.000 2.057 140 K HA -0.364 4.084 4.320 0.214 0.000 0.207 140 K C 1.768 178.416 176.600 0.079 0.000 1.049 140 K CA 3.228 59.559 56.287 0.074 0.000 0.931 140 K CB -0.242 32.249 32.500 -0.014 0.000 0.714 140 K HN -0.583 7.462 8.250 -0.109 0.140 0.440 141 K N -1.661 118.711 120.400 -0.047 0.000 2.152 141 K HA -0.304 4.019 4.320 0.005 0.000 0.206 141 K C 1.935 178.499 176.600 -0.060 0.000 1.048 141 K CA 3.273 59.537 56.287 -0.039 0.000 0.933 141 K CB -0.366 32.098 32.500 -0.060 0.000 0.721 141 K HN -0.570 7.501 8.250 -0.107 0.115 0.447 142 K N -2.964 117.327 120.400 -0.182 0.000 2.097 142 K HA -0.286 3.916 4.320 -0.197 0.000 0.206 142 K C 2.571 178.991 176.600 -0.301 0.000 1.049 142 K CA 2.411 58.518 56.287 -0.300 0.000 0.933 142 K CB -0.663 31.513 32.500 -0.539 0.000 0.717 142 K HN -0.708 7.260 8.250 -0.239 0.139 0.442 143 F N -2.247 117.616 119.950 -0.145 0.000 2.234 143 F HA -0.169 4.330 4.527 -0.046 0.000 0.296 143 F C 2.402 178.250 175.800 0.080 0.000 1.089 143 F CA 2.924 60.904 58.000 -0.034 0.000 1.343 143 F CB 0.100 39.097 39.000 -0.005 0.000 1.040 143 F HN -0.600 7.628 8.300 0.058 0.106 0.498 144 I N -0.725 119.999 120.570 0.257 0.000 2.361 144 I HA -0.505 3.881 4.170 0.360 0.000 0.251 144 I C 1.913 178.131 176.117 0.167 0.000 1.133 144 I CA 2.056 63.491 61.300 0.225 0.000 1.413 144 I CB -1.933 36.129 38.000 0.103 0.000 1.073 144 I HN 0.319 8.580 8.210 0.215 0.078 0.424 145 E N -1.142 119.099 120.200 0.068 0.000 2.130 145 E HA -0.369 3.998 4.350 0.028 0.000 0.196 145 E C 2.768 179.374 176.600 0.010 0.000 0.998 145 E CA 3.406 59.819 56.400 0.021 0.000 0.806 145 E CB -0.824 28.859 29.700 -0.028 0.000 0.738 145 E HN 0.292 8.659 8.360 0.038 0.015 0.459 146 T N -0.737 113.807 114.554 -0.016 0.000 2.951 146 T HA -0.194 4.103 4.350 -0.088 0.000 0.268 146 T C 2.032 176.643 174.700 -0.150 0.000 1.073 146 T CA 3.036 65.070 62.100 -0.109 0.000 1.134 146 T CB -0.068 68.689 68.868 -0.186 0.000 0.884 146 T HN -0.596 7.635 8.240 0.007 0.013 0.479 147 F N 1.160 121.118 119.950 0.013 0.000 2.234 147 F HA -0.210 4.323 4.527 0.011 0.000 0.296 147 F C 1.051 176.853 175.800 0.003 0.000 1.089 147 F CA 3.097 61.104 58.000 0.011 0.000 1.343 147 F CB -0.113 38.896 39.000 0.015 0.000 1.040 147 F HN -0.865 7.421 8.300 0.180 0.122 0.498 148 K N -1.463 119.043 120.400 0.177 0.000 2.152 148 K HA -0.372 4.011 4.320 0.106 0.000 0.206 148 K C 1.881 178.518 176.600 0.062 0.000 1.048 148 K CA 3.053 59.399 56.287 0.098 0.000 0.933 148 K CB -0.240 32.297 32.500 0.062 0.000 0.721 148 K HN 0.358 8.522 8.250 0.176 0.191 0.447 149 K N -3.204 117.219 120.400 0.038 0.000 2.167 149 K HA -0.168 4.163 4.320 0.018 0.000 0.203 149 K C 2.214 178.829 176.600 0.026 0.000 1.052 149 K CA 2.619 58.916 56.287 0.016 0.000 0.956 149 K CB -0.490 32.004 32.500 -0.010 0.000 0.735 149 K HN -0.735 7.511 8.250 0.030 0.022 0.451 150 I N 0.609 121.205 120.570 0.044 0.000 2.423 150 I HA -0.481 3.705 4.170 0.027 0.000 0.254 150 I C 2.139 178.298 176.117 0.070 0.000 1.151 150 I CA 2.751 64.088 61.300 0.062 0.000 1.421 150 I CB -0.422 37.648 38.000 0.116 0.000 1.079 150 I HN -0.334 7.771 8.210 0.051 0.135 0.431 151 M N -1.538 118.106 119.600 0.073 0.000 2.260 151 M HA -0.450 4.063 4.480 0.055 0.000 0.261 151 M C 1.293 177.613 176.300 0.033 0.000 1.066 151 M CA 2.860 58.191 55.300 0.052 0.000 1.082 151 M CB -1.483 31.142 32.600 0.043 0.000 1.388 151 M HN -0.409 7.907 8.290 0.086 0.026 0.419 152 E N -1.080 119.136 120.200 0.027 0.000 2.085 152 E HA -0.381 3.976 4.350 0.016 0.002 0.194 152 E C 1.257 177.867 176.600 0.017 0.000 0.994 152 E CA 2.671 59.081 56.400 0.018 0.000 0.801 152 E CB -0.593 29.114 29.700 0.012 0.000 0.743 152 E HN 0.003 8.234 8.360 0.030 0.147 0.453 153 C N -1.571 117.741 119.300 0.020 0.000 2.450 153 C HA -0.178 4.290 4.460 0.014 0.000 0.279 153 C C 1.508 176.510 174.990 0.020 0.000 1.335 153 C CA 1.579 60.608 59.018 0.018 0.000 1.749 153 C CB 0.455 28.208 27.740 0.021 0.000 1.963 153 C HN -0.445 7.787 8.230 0.024 0.012 0.501 154 K N -1.869 118.546 120.400 0.025 0.000 2.076 154 K HA -0.137 4.196 4.320 0.022 0.000 0.204 154 K C 0.677 177.287 176.600 0.016 0.000 1.051 154 K CA 1.831 58.132 56.287 0.023 0.000 0.949 154 K CB 0.380 32.897 32.500 0.029 0.000 0.726 154 K HN -0.700 7.420 8.250 0.030 0.148 0.443 155 K N -4.314 116.096 120.400 0.016 0.000 2.432 155 K HA -0.039 4.287 4.320 0.010 0.000 0.143 155 K C -1.537 175.070 176.600 0.011 0.000 2.184 155 K CA 0.689 56.983 56.287 0.011 0.000 1.300 155 K CB 2.092 34.597 32.500 0.010 0.000 2.435 155 K HN 0.204 8.465 8.250 0.018 0.000 0.512 156 K N 0.837 121.245 120.400 0.013 0.000 2.601 156 K HA 0.386 4.711 4.320 0.009 0.000 0.249 156 K C -2.677 173.932 176.600 0.014 0.000 0.966 156 K CA -2.996 53.297 56.287 0.011 0.000 0.827 156 K CB 2.368 34.874 32.500 0.010 0.000 1.178 156 K HN -0.596 7.664 8.250 0.016 0.000 0.437 157 P HA -0.060 4.436 4.420 0.015 -0.067 0.267 157 P C -1.308 175.999 177.300 0.012 0.000 1.205 157 P CA -0.127 62.980 63.100 0.012 0.000 0.765 157 P CB 0.595 32.300 31.700 0.008 0.000 0.828 158 Q N 0.000 119.810 119.800 0.016 0.000 2.315 158 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 158 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 158 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 158 Q HN 0.000 8.281 8.270 0.019 0.000 0.481