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 3nml_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKWGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 4.522 4.480 0.069 0.000 0.227 0 M C 0.000 176.350 176.300 0.083 0.000 1.140 0 M CA 0.000 55.335 55.300 0.059 0.000 0.988 0 M CB 0.000 32.637 32.600 0.062 0.000 1.302 1 V N 2.974 122.922 119.914 0.055 0.000 2.313 1 V HA 0.163 4.362 4.120 0.131 0.000 0.278 1 V C -1.234 174.876 176.094 0.025 0.000 1.017 1 V CA -0.920 61.427 62.300 0.078 0.000 0.823 1 V CB 0.325 32.186 31.823 0.064 0.000 1.010 1 V HN -0.323 7.887 8.190 0.033 0.000 0.443 2 L N 6.330 127.558 121.223 0.009 0.000 2.399 2 L HA 0.301 4.645 4.340 -0.169 -0.106 0.266 2 L C 0.378 177.227 176.870 -0.036 0.000 1.114 2 L CA -0.861 53.876 54.840 -0.171 0.000 0.804 2 L CB 1.063 42.699 42.059 -0.705 0.000 1.146 2 L HN 0.188 8.482 8.230 0.107 0.000 0.451 3 S N 1.597 117.257 115.700 -0.066 0.000 2.593 3 S HA 0.080 4.575 4.470 0.043 0.000 0.269 3 S C 1.119 175.769 174.600 0.083 0.000 1.334 3 S CA -0.636 57.572 58.200 0.013 0.000 1.015 3 S CB 1.794 64.988 63.200 -0.010 0.000 0.912 3 S HN 0.280 8.853 8.310 -0.112 -0.330 0.541 4 E N 3.078 123.348 120.200 0.116 0.000 2.118 4 E HA -0.359 4.136 4.350 0.242 0.000 0.195 4 E C 2.129 178.802 176.600 0.122 0.000 0.992 4 E CA 3.190 59.682 56.400 0.153 0.000 0.804 4 E CB -0.491 29.262 29.700 0.089 0.000 0.741 4 E HN 0.659 9.073 8.360 0.090 0.000 0.458 5 G N -1.160 107.675 108.800 0.058 0.000 2.418 5 G HA2 -0.229 3.755 3.960 0.041 0.000 0.217 5 G HA3 -0.229 3.739 3.960 0.014 0.000 0.217 5 G C 1.221 176.135 174.900 0.024 0.000 1.158 5 G CA 1.749 46.870 45.100 0.034 0.000 0.771 5 G HN 0.132 8.443 8.290 0.043 0.005 0.545 6 E N 2.726 122.910 120.200 -0.028 0.000 2.077 6 E HA -0.310 3.994 4.350 -0.077 0.000 0.193 6 E C 2.298 178.849 176.600 -0.082 0.000 0.989 6 E CA 3.047 59.381 56.400 -0.109 0.000 0.800 6 E CB -0.020 29.540 29.700 -0.233 0.000 0.746 6 E HN -0.532 7.805 8.360 -0.037 0.000 0.452 7 W N -0.984 120.321 121.300 0.009 0.000 2.363 7 W HA -0.371 4.296 4.660 0.011 0.000 0.296 7 W C 2.471 179.005 176.519 0.025 0.000 1.212 7 W CA 2.829 60.178 57.345 0.006 0.000 1.260 7 W CB -0.001 29.445 29.460 -0.023 0.000 1.131 7 W HN -0.467 7.753 8.180 0.066 0.000 0.530 8 Q N -1.877 118.069 119.800 0.242 0.000 2.096 8 Q HA -0.383 4.060 4.340 0.172 0.000 0.204 8 Q C 2.787 178.889 176.000 0.170 0.000 0.982 8 Q CA 3.072 58.974 55.803 0.165 0.000 0.850 8 Q CB -0.623 28.171 28.738 0.093 0.000 0.901 8 Q HN -0.375 8.024 8.270 0.214 0.000 0.422 9 L N -1.115 120.188 121.223 0.133 0.000 2.046 9 L HA -0.404 4.034 4.340 0.164 0.000 0.208 9 L C 2.394 179.396 176.870 0.220 0.000 1.077 9 L CA 3.035 57.966 54.840 0.150 0.000 0.747 9 L CB -0.392 41.714 42.059 0.078 0.000 0.896 9 L HN -0.486 7.804 8.230 0.099 0.000 0.432 10 V N -0.336 119.699 119.914 0.201 0.000 2.287 10 V HA -0.576 3.700 4.120 0.261 0.000 0.248 10 V C 2.176 178.446 176.094 0.294 0.000 1.053 10 V CA 4.712 67.161 62.300 0.248 0.000 1.027 10 V CB -0.054 31.905 31.823 0.227 0.000 0.646 10 V HN -0.397 7.889 8.190 0.160 0.000 0.447 11 L N -3.461 117.931 121.223 0.282 0.000 2.313 11 L HA -0.346 4.163 4.340 0.282 0.000 0.214 11 L C 1.794 178.807 176.870 0.239 0.000 1.119 11 L CA 2.097 57.090 54.840 0.255 0.000 0.809 11 L CB -0.700 41.471 42.059 0.187 0.000 0.933 11 L HN -0.223 8.177 8.230 0.283 0.000 0.449 12 H N 0.816 119.964 119.070 0.130 0.000 2.333 12 H HA -0.236 4.355 4.556 0.058 0.000 0.302 12 H C 2.224 177.574 175.328 0.037 0.000 1.075 12 H CA 4.139 60.232 56.048 0.074 0.000 1.348 12 H CB 0.311 30.112 29.762 0.064 0.000 1.393 12 H HN -0.281 8.173 8.280 0.326 0.021 0.509 13 V N -0.870 119.063 119.914 0.032 0.000 2.515 13 V HA -0.460 3.462 4.120 -0.330 0.000 0.250 13 V C 1.384 177.356 176.094 -0.202 0.000 1.058 13 V CA 3.735 65.952 62.300 -0.138 0.000 1.064 13 V CB -0.375 31.484 31.823 0.060 0.000 0.675 13 V HN -0.658 7.651 8.190 0.198 0.000 0.461 14 W N 0.187 121.397 121.300 -0.151 0.000 2.374 14 W HA -0.422 4.115 4.660 -0.205 0.000 0.288 14 W C 1.030 177.429 176.519 -0.199 0.000 1.218 14 W CA 3.266 60.514 57.345 -0.161 0.000 1.245 14 W CB 0.457 29.876 29.460 -0.068 0.000 1.126 14 W HN -0.329 7.913 8.180 0.265 0.097 0.545 15 A N -2.806 119.950 122.820 -0.106 0.000 1.972 15 A HA -0.353 3.901 4.320 -0.111 0.000 0.219 15 A C 1.763 179.157 177.584 -0.317 0.000 1.169 15 A CA 2.824 54.759 52.037 -0.170 0.000 0.635 15 A CB -0.746 18.188 19.000 -0.110 0.000 0.810 15 A HN -0.374 7.744 8.150 -0.033 0.013 0.446 16 K N -2.009 118.121 120.400 -0.450 0.000 2.057 16 K HA -0.227 3.898 4.320 -0.324 0.000 0.206 16 K C 2.762 179.027 176.600 -0.560 0.000 1.050 16 K CA 2.091 58.087 56.287 -0.485 0.000 0.935 16 K CB -0.558 31.476 32.500 -0.776 0.000 0.715 16 K HN -0.622 7.133 8.250 -0.479 0.208 0.439 17 V N 0.208 119.576 119.914 -0.911 0.000 2.392 17 V HA -0.453 2.490 4.120 -1.963 0.000 0.249 17 V C 1.920 177.524 176.094 -0.817 0.000 1.059 17 V CA 4.182 65.677 62.300 -1.342 0.000 1.051 17 V CB -0.280 30.455 31.823 -1.814 0.000 0.658 17 V HN -0.480 7.154 8.190 -0.926 0.000 0.455 18 E N -2.256 117.581 120.200 -0.606 0.000 2.418 18 E HA -0.269 3.904 4.350 -0.296 0.000 0.197 18 E C 0.893 177.386 176.600 -0.179 0.000 1.026 18 E CA 1.679 57.891 56.400 -0.314 0.000 0.862 18 E CB -0.440 29.153 29.700 -0.177 0.000 0.799 18 E HN -0.526 7.350 8.360 -0.623 0.110 0.518 19 A N -1.312 121.404 122.820 -0.173 0.000 2.119 19 A HA -0.070 4.211 4.320 -0.066 0.000 0.217 19 A C 0.107 177.673 177.584 -0.030 0.000 1.153 19 A CA 1.419 53.410 52.037 -0.078 0.000 0.692 19 A CB 0.379 19.346 19.000 -0.055 0.000 0.799 19 A HN -0.700 7.169 8.150 -0.229 0.143 0.458 20 D N -2.661 117.733 120.400 -0.010 0.000 2.823 20 D HA 0.218 4.871 4.640 0.022 0.000 0.255 20 D C -0.249 176.112 176.300 0.102 0.000 1.257 20 D CA -0.114 53.926 54.000 0.066 0.000 0.803 20 D CB -0.256 40.608 40.800 0.107 0.000 1.384 20 D HN -0.599 7.587 8.370 -0.069 0.142 0.541 21 V N 4.096 124.006 119.914 -0.008 0.000 2.307 21 V HA -0.397 3.668 4.120 -0.093 0.000 0.245 21 V C 1.132 177.239 176.094 0.023 0.000 1.045 21 V CA 3.592 65.873 62.300 -0.031 0.000 1.024 21 V CB 0.202 32.004 31.823 -0.034 0.000 0.651 21 V HN 0.386 8.561 8.190 -0.025 0.000 0.449 22 A N -1.533 121.296 122.820 0.015 0.000 1.902 22 A HA -0.228 4.101 4.320 0.015 0.000 0.217 22 A C 2.064 179.646 177.584 -0.003 0.000 1.181 22 A CA 2.969 55.012 52.037 0.010 0.000 0.623 22 A CB -0.831 18.171 19.000 0.003 0.000 0.818 22 A HN 0.336 8.491 8.150 0.008 0.000 0.443 23 G N -2.129 106.661 108.800 -0.016 0.000 2.402 23 G HA2 -0.319 3.592 3.960 -0.081 0.000 0.216 23 G HA3 -0.319 3.839 3.960 -0.114 -0.267 0.216 23 G C 1.437 176.263 174.900 -0.125 0.000 1.162 23 G CA 1.957 47.007 45.100 -0.083 0.000 0.777 23 G HN -0.386 8.170 8.290 -0.001 -0.267 0.539 24 H N 3.184 122.194 119.070 -0.100 0.000 2.353 24 H HA -0.268 4.222 4.556 -0.111 0.000 0.300 24 H C 2.679 177.953 175.328 -0.090 0.000 1.090 24 H CA 4.177 60.156 56.048 -0.115 0.000 1.327 24 H CB -0.139 29.516 29.762 -0.178 0.000 1.383 24 H HN -0.376 7.966 8.280 0.103 0.000 0.508 25 G N -2.106 106.725 108.800 0.051 0.000 2.402 25 G HA2 -0.369 3.613 3.960 0.037 0.000 0.216 25 G HA3 -0.369 3.632 3.960 0.034 -0.021 0.216 25 G C 0.791 175.667 174.900 -0.040 0.000 1.162 25 G CA 1.685 46.798 45.100 0.023 0.000 0.777 25 G HN 0.174 8.497 8.290 0.056 0.000 0.539 26 Q N 1.942 121.709 119.800 -0.056 0.000 2.079 26 Q HA -0.339 3.921 4.340 -0.133 0.000 0.200 26 Q C 2.003 177.926 176.000 -0.129 0.000 0.974 26 Q CA 3.108 58.849 55.803 -0.104 0.000 0.840 26 Q CB 0.097 28.785 28.738 -0.084 0.000 0.898 26 Q HN -0.100 8.145 8.270 -0.041 0.000 0.430 27 D N 0.356 120.691 120.400 -0.108 0.000 2.123 27 D HA -0.275 4.303 4.640 -0.104 0.000 0.196 27 D C 2.604 178.848 176.300 -0.093 0.000 0.992 27 D CA 3.523 57.461 54.000 -0.104 0.000 0.833 27 D CB -0.392 40.337 40.800 -0.119 0.000 0.954 27 D HN -0.373 7.935 8.370 -0.103 0.000 0.455 28 I N -0.160 120.364 120.570 -0.077 0.000 2.252 28 I HA -0.448 3.704 4.170 -0.030 0.000 0.245 28 I C 1.847 177.850 176.117 -0.191 0.000 1.102 28 I CA 4.088 65.348 61.300 -0.067 0.000 1.385 28 I CB 0.077 38.075 38.000 -0.003 0.000 1.064 28 I HN -0.344 7.829 8.210 -0.061 0.000 0.414 29 L N -0.856 120.189 121.223 -0.297 0.000 2.093 29 L HA -0.373 3.551 4.340 -0.692 0.000 0.208 29 L C 2.172 178.574 176.870 -0.781 0.000 1.085 29 L CA 3.349 57.800 54.840 -0.648 0.000 0.755 29 L CB -0.308 41.343 42.059 -0.679 0.000 0.904 29 L HN -0.535 7.552 8.230 -0.239 0.000 0.435 30 I N -0.766 119.564 120.570 -0.401 0.000 2.226 30 I HA -0.455 3.611 4.170 -0.172 0.000 0.245 30 I C 2.250 178.257 176.117 -0.182 0.000 1.100 30 I CA 3.867 65.031 61.300 -0.227 0.000 1.374 30 I CB -0.164 37.757 38.000 -0.131 0.000 1.057 30 I HN 0.039 8.064 8.210 -0.308 0.000 0.413 31 R N -0.521 119.875 120.500 -0.173 0.000 2.081 31 R HA -0.319 3.930 4.340 -0.152 0.000 0.235 31 R C 1.992 178.204 176.300 -0.146 0.000 1.131 31 R CA 2.374 58.385 56.100 -0.149 0.000 0.960 31 R CB -0.829 29.411 30.300 -0.101 0.000 0.856 31 R HN -0.444 7.726 8.270 -0.166 0.000 0.436 32 L N -0.388 120.726 121.223 -0.182 0.000 1.989 32 L HA -0.316 4.035 4.340 0.018 0.000 0.211 32 L C 1.560 178.423 176.870 -0.011 0.000 1.071 32 L CA 3.620 58.395 54.840 -0.107 0.000 0.749 32 L CB -0.321 41.610 42.059 -0.213 0.000 0.890 32 L HN -0.148 7.938 8.230 -0.241 0.000 0.431 33 F N -3.136 116.779 119.950 -0.057 0.000 2.293 33 F HA -0.106 4.396 4.527 -0.042 0.000 0.300 33 F C 2.818 178.558 175.800 -0.100 0.000 1.086 33 F CA 0.793 58.750 58.000 -0.071 0.000 1.375 33 F CB -1.201 37.736 39.000 -0.104 0.000 1.045 33 F HN -0.213 7.858 8.300 -0.382 0.000 0.516 34 K N 0.136 120.560 120.400 0.040 0.000 2.076 34 K HA -0.222 4.079 4.320 -0.032 0.000 0.204 34 K C 1.761 178.275 176.600 -0.143 0.000 1.051 34 K CA 2.837 59.093 56.287 -0.053 0.000 0.949 34 K CB 0.015 32.464 32.500 -0.085 0.000 0.726 34 K HN -0.382 7.848 8.250 0.001 0.022 0.443 35 S N -1.794 113.779 115.700 -0.211 0.000 2.414 35 S HA -0.065 4.162 4.470 -0.406 0.000 0.227 35 S C 0.281 174.418 174.600 -0.771 0.000 1.022 35 S CA 2.405 60.337 58.200 -0.445 0.000 0.958 35 S CB 0.963 63.907 63.200 -0.426 0.000 0.797 35 S HN -0.292 7.920 8.310 -0.162 0.000 0.493 36 H N -0.443 118.496 119.070 -0.218 0.000 2.488 36 H HA 0.545 4.893 4.556 -0.345 0.000 0.237 36 H C -2.283 172.967 175.328 -0.129 0.000 1.395 36 H CA -2.768 53.090 56.048 -0.316 0.000 1.491 36 H CB 0.175 29.548 29.762 -0.648 0.000 1.567 36 H HN -0.181 8.020 8.280 -0.132 0.000 0.508 37 P HA -0.109 4.539 4.420 0.048 -0.199 0.222 37 P C 1.009 178.322 177.300 0.022 0.000 1.147 37 P CA 1.676 64.782 63.100 0.011 0.000 0.790 37 P CB 0.297 31.981 31.700 -0.027 0.000 0.780 38 E N -2.382 117.834 120.200 0.026 0.000 2.265 38 E HA -0.306 4.082 4.350 0.062 0.000 0.196 38 E C 1.760 178.385 176.600 0.041 0.000 0.996 38 E CA 2.612 59.047 56.400 0.057 0.000 0.832 38 E CB -1.745 28.029 29.700 0.124 0.000 0.756 38 E HN 0.462 8.803 8.360 0.018 0.030 0.491 39 T N -1.975 112.570 114.554 -0.016 0.000 2.915 39 T HA -0.218 4.080 4.350 -0.087 0.000 0.269 39 T C 2.050 176.914 174.700 0.274 0.000 1.071 39 T CA 2.408 64.540 62.100 0.053 0.000 1.132 39 T CB 0.123 69.074 68.868 0.139 0.000 0.878 39 T HN -0.175 8.037 8.240 0.002 0.029 0.479 40 L N 1.452 122.712 121.223 0.061 0.000 2.131 40 L HA -0.225 3.668 4.340 -0.744 0.000 0.210 40 L C 1.178 178.028 176.870 -0.034 0.000 1.092 40 L CA 2.866 57.510 54.840 -0.327 0.000 0.759 40 L CB -0.172 41.591 42.059 -0.494 0.000 0.903 40 L HN -0.443 7.684 8.230 0.047 0.131 0.435 41 E N -3.158 117.062 120.200 0.033 0.000 2.409 41 E HA -0.258 4.102 4.350 0.016 0.000 0.198 41 E C 1.617 178.247 176.600 0.049 0.000 1.024 41 E CA 1.606 58.032 56.400 0.043 0.000 0.861 41 E CB -1.036 28.698 29.700 0.057 0.000 0.788 41 E HN -0.555 7.810 8.360 0.045 0.023 0.521 42 K N -2.142 118.303 120.400 0.075 0.000 2.439 42 K HA -0.092 4.184 4.320 -0.073 0.000 0.197 42 K C 0.297 176.688 176.600 -0.349 0.000 1.041 42 K CA -0.034 56.189 56.287 -0.107 0.000 0.970 42 K CB 0.081 32.500 32.500 -0.135 0.000 0.773 42 K HN -0.675 7.524 8.250 0.153 0.143 0.479 43 F N -0.264 119.648 119.950 -0.064 0.000 2.359 43 F HA 0.155 4.542 4.527 -0.233 0.000 0.369 43 F C -0.273 175.403 175.800 -0.207 0.000 1.084 43 F CA -1.119 56.779 58.000 -0.170 0.000 1.096 43 F CB 0.430 39.392 39.000 -0.063 0.000 1.335 43 F HN -0.508 7.862 8.300 0.195 0.047 0.457 44 D N 4.952 125.296 120.400 -0.093 0.000 2.221 44 D HA -0.294 4.321 4.640 -0.042 0.000 0.204 44 D C 0.879 177.110 176.300 -0.114 0.000 0.982 44 D CA 3.383 57.333 54.000 -0.084 0.000 0.857 44 D CB 0.059 40.802 40.800 -0.096 0.000 0.934 44 D HN 0.599 8.883 8.370 -0.143 0.000 0.475 45 R N -4.103 116.224 120.500 -0.288 0.000 2.276 45 R HA -0.092 4.107 4.340 -0.235 0.000 0.203 45 R C 0.508 176.613 176.300 -0.325 0.000 1.017 45 R CA 1.842 57.693 56.100 -0.414 0.000 1.010 45 R CB -0.541 29.325 30.300 -0.724 0.000 0.900 45 R HN 0.053 8.087 8.270 -0.356 0.023 0.469 46 F N -2.495 117.485 119.950 0.050 0.000 2.746 46 F HA 0.281 4.776 4.527 -0.054 0.000 0.313 46 F C 0.385 176.066 175.800 -0.198 0.000 1.095 46 F CA -0.770 57.172 58.000 -0.097 0.000 1.224 46 F CB 1.229 40.058 39.000 -0.284 0.000 1.060 46 F HN -0.296 7.770 8.300 -0.138 0.151 0.584 47 K N 0.206 120.656 120.400 0.083 0.000 2.439 47 K HA -0.259 3.998 4.320 -0.105 0.000 0.197 47 K C 0.097 176.699 176.600 0.004 0.000 1.041 47 K CA 2.249 58.529 56.287 -0.012 0.000 0.970 47 K CB -0.643 31.863 32.500 0.010 0.000 0.773 47 K HN -0.640 7.678 8.250 0.113 0.000 0.479 48 H N -4.185 114.875 119.070 -0.017 0.000 2.535 48 H HA -0.031 4.515 4.556 -0.016 0.000 0.273 48 H C -0.067 175.258 175.328 -0.005 0.000 0.983 48 H CA -0.233 55.809 56.048 -0.010 0.000 1.238 48 H CB -0.495 29.266 29.762 -0.002 0.000 1.412 48 H HN -0.228 8.225 8.280 0.364 0.045 0.562 49 L N 0.464 121.318 121.223 -0.615 0.000 2.477 49 L HA -0.243 3.994 4.340 -0.363 -0.115 0.272 49 L C -0.272 176.487 176.870 -0.186 0.000 1.157 49 L CA 0.915 55.517 54.840 -0.397 0.000 0.889 49 L CB -0.264 41.579 42.059 -0.360 0.000 1.158 49 L HN -0.628 7.138 8.230 -0.725 0.029 0.473 50 K N 2.686 123.020 120.400 -0.110 0.000 2.360 50 K HA 0.155 4.433 4.320 -0.071 0.000 0.196 50 K C 0.031 176.599 176.600 -0.053 0.000 1.049 50 K CA 0.107 56.354 56.287 -0.066 0.000 1.049 50 K CB 1.501 33.980 32.500 -0.036 0.000 0.881 50 K HN 0.617 9.196 8.250 -0.098 -0.387 0.542 51 T N -4.855 109.666 114.554 -0.054 0.000 2.883 51 T HA 0.293 4.620 4.350 -0.038 0.000 0.301 51 T C -0.601 174.075 174.700 -0.041 0.000 1.158 51 T CA -2.621 59.454 62.100 -0.040 0.000 1.007 51 T CB 3.118 71.968 68.868 -0.030 0.000 1.186 51 T HN -0.880 7.322 8.240 -0.063 0.000 0.499 52 E N 2.610 122.790 120.200 -0.034 0.000 2.130 52 E HA -0.441 3.890 4.350 -0.032 0.000 0.196 52 E C 1.465 178.044 176.600 -0.035 0.000 0.998 52 E CA 3.557 59.937 56.400 -0.034 0.000 0.806 52 E CB -0.291 29.388 29.700 -0.035 0.000 0.738 52 E HN 0.562 8.902 8.360 -0.033 0.000 0.459 53 A N -1.951 120.850 122.820 -0.031 0.000 1.902 53 A HA -0.202 4.102 4.320 -0.027 0.000 0.217 53 A C 2.301 179.870 177.584 -0.025 0.000 1.181 53 A CA 2.747 54.769 52.037 -0.026 0.000 0.623 53 A CB -0.918 18.070 19.000 -0.020 0.000 0.818 53 A HN 0.093 8.218 8.150 -0.029 0.008 0.443 54 E N -1.535 118.648 120.200 -0.029 0.000 2.077 54 E HA -0.418 3.924 4.350 -0.014 0.000 0.193 54 E C 2.365 178.940 176.600 -0.041 0.000 0.989 54 E CA 2.658 59.040 56.400 -0.030 0.000 0.800 54 E CB -0.171 29.503 29.700 -0.044 0.000 0.746 54 E HN -0.659 7.683 8.360 -0.031 0.000 0.452 55 M N -2.120 117.447 119.600 -0.055 0.000 2.117 55 M HA -0.307 4.124 4.480 -0.082 0.000 0.262 55 M C 2.488 178.754 176.300 -0.057 0.000 1.065 55 M CA 3.460 58.721 55.300 -0.066 0.000 1.114 55 M CB 0.128 32.698 32.600 -0.051 0.000 1.361 55 M HN -0.465 7.712 8.290 -0.053 0.081 0.408 56 K N 0.042 120.415 120.400 -0.045 0.000 2.097 56 K HA -0.310 3.979 4.320 -0.051 0.000 0.206 56 K C 0.812 177.398 176.600 -0.025 0.000 1.049 56 K CA 2.348 58.610 56.287 -0.041 0.000 0.933 56 K CB -0.302 32.176 32.500 -0.037 0.000 0.717 56 K HN -0.098 8.043 8.250 -0.042 0.083 0.442 57 A N -5.706 117.107 122.820 -0.012 0.000 2.208 57 A HA 0.001 4.323 4.320 0.003 0.000 0.209 57 A C -0.529 177.071 177.584 0.027 0.000 1.161 57 A CA 0.244 52.284 52.037 0.006 0.000 0.782 57 A CB 0.093 19.100 19.000 0.012 0.000 0.816 57 A HN -0.698 7.333 8.150 -0.014 0.111 0.477 58 S N -0.989 114.727 115.700 0.025 0.000 2.414 58 S HA -0.088 4.442 4.470 0.099 0.000 0.290 58 S C 0.941 175.587 174.600 0.078 0.000 1.160 58 S CA -0.615 57.628 58.200 0.072 0.000 1.069 58 S CB 0.186 63.431 63.200 0.075 0.000 1.012 58 S HN -0.633 7.511 8.310 0.002 0.168 0.510 59 E N 8.876 129.135 120.200 0.097 0.000 2.153 59 E HA -0.323 4.070 4.350 0.072 0.000 0.194 59 E C 1.489 178.186 176.600 0.162 0.000 0.988 59 E CA 2.765 59.224 56.400 0.099 0.000 0.811 59 E CB -0.295 29.456 29.700 0.085 0.000 0.746 59 E HN 0.356 8.774 8.360 0.097 0.000 0.466 60 D N -0.225 120.324 120.400 0.248 0.000 2.144 60 D HA -0.193 4.666 4.640 0.365 0.000 0.199 60 D C 2.143 178.769 176.300 0.544 0.000 0.984 60 D CA 2.685 56.934 54.000 0.415 0.000 0.834 60 D CB -0.013 41.074 40.800 0.477 0.000 0.955 60 D HN -0.474 8.025 8.370 0.240 0.015 0.465 61 L N -0.811 120.601 121.223 0.314 0.000 2.083 61 L HA -0.301 3.907 4.340 -0.221 0.000 0.209 61 L C 1.448 178.345 176.870 0.045 0.000 1.083 61 L CA 2.879 57.679 54.840 -0.067 0.000 0.752 61 L CB -0.099 41.741 42.059 -0.366 0.000 0.899 61 L HN -0.501 7.881 8.230 0.253 0.000 0.433 62 K N -1.179 119.262 120.400 0.068 0.000 2.057 62 K HA -0.356 3.973 4.320 0.014 0.000 0.207 62 K C 2.525 179.174 176.600 0.082 0.000 1.049 62 K CA 3.599 59.914 56.287 0.048 0.000 0.931 62 K CB -0.386 32.132 32.500 0.030 0.000 0.714 62 K HN -0.733 7.475 8.250 0.076 0.087 0.440 63 K N -0.690 119.782 120.400 0.121 0.000 2.063 63 K HA -0.340 3.985 4.320 0.009 0.000 0.208 63 K C 2.592 179.204 176.600 0.020 0.000 1.048 63 K CA 3.139 59.456 56.287 0.051 0.000 0.928 63 K CB -0.218 32.306 32.500 0.042 0.000 0.713 63 K HN -0.626 7.716 8.250 0.154 0.000 0.442 64 W N -1.458 119.931 121.300 0.149 0.000 2.467 64 W HA -0.193 4.578 4.660 0.184 0.000 0.275 64 W C 2.107 178.687 176.519 0.101 0.000 1.239 64 W CA 3.439 60.895 57.345 0.184 0.000 1.266 64 W CB -0.097 29.580 29.460 0.362 0.000 1.112 64 W HN -0.166 8.323 8.180 0.514 0.000 0.576 65 G N -0.819 108.105 108.800 0.205 0.000 2.440 65 G HA2 -0.426 3.594 3.960 0.100 0.000 0.218 65 G HA3 -0.426 3.486 3.960 0.052 0.079 0.218 65 G C 0.811 175.766 174.900 0.091 0.000 1.154 65 G CA 2.125 47.286 45.100 0.101 0.000 0.767 65 G HN -0.044 8.358 8.290 0.186 0.000 0.552 66 V N 2.635 122.583 119.914 0.056 0.000 2.343 66 V HA -0.588 3.556 4.120 0.040 0.000 0.247 66 V C 1.912 178.024 176.094 0.031 0.000 1.051 66 V CA 4.253 66.571 62.300 0.030 0.000 1.036 66 V CB -0.149 31.671 31.823 -0.004 0.000 0.654 66 V HN -0.524 7.610 8.190 0.050 0.086 0.451 67 T N 2.649 117.199 114.554 -0.007 0.000 2.684 67 T HA -0.468 3.853 4.350 -0.048 0.000 0.267 67 T C 2.197 176.957 174.700 0.101 0.000 1.036 67 T CA 5.285 67.372 62.100 -0.021 0.000 1.148 67 T CB -0.181 68.567 68.868 -0.200 0.000 0.863 67 T HN -0.631 7.587 8.240 -0.037 0.000 0.436 68 V N 1.481 121.503 119.914 0.180 0.000 2.261 68 V HA -0.475 3.772 4.120 0.213 0.000 0.246 68 V C 1.510 177.690 176.094 0.145 0.000 1.047 68 V CA 4.567 66.985 62.300 0.197 0.000 1.015 68 V CB -0.116 31.845 31.823 0.229 0.000 0.642 68 V HN -0.394 7.920 8.190 0.205 0.000 0.446 69 L N -2.134 119.184 121.223 0.159 0.000 2.217 69 L HA -0.313 4.199 4.340 0.287 0.000 0.211 69 L C 2.294 179.303 176.870 0.232 0.000 1.107 69 L CA 2.852 57.838 54.840 0.243 0.000 0.783 69 L CB -0.573 41.620 42.059 0.225 0.000 0.919 69 L HN -0.375 7.941 8.230 0.144 0.000 0.442 70 T N 1.593 116.229 114.554 0.137 0.000 2.746 70 T HA -0.457 3.974 4.350 0.135 0.000 0.267 70 T C 1.544 176.285 174.700 0.067 0.000 1.039 70 T CA 5.272 67.434 62.100 0.104 0.000 1.142 70 T CB -0.255 68.647 68.868 0.056 0.000 0.866 70 T HN 0.115 8.407 8.240 0.110 0.014 0.444 71 A N 1.374 124.224 122.820 0.050 0.000 1.898 71 A HA -0.152 4.174 4.320 0.011 0.000 0.216 71 A C 1.855 179.396 177.584 -0.071 0.000 1.181 71 A CA 2.894 54.938 52.037 0.011 0.000 0.620 71 A CB -0.654 18.370 19.000 0.040 0.000 0.819 71 A HN -0.704 7.486 8.150 0.067 0.000 0.442 72 L N -1.717 119.445 121.223 -0.101 0.000 2.093 72 L HA -0.264 3.839 4.340 -0.394 0.000 0.208 72 L C 1.902 178.511 176.870 -0.435 0.000 1.085 72 L CA 2.299 56.956 54.840 -0.305 0.000 0.755 72 L CB -0.422 41.467 42.059 -0.283 0.000 0.904 72 L HN -0.254 7.961 8.230 -0.026 0.000 0.435 73 G N -2.230 106.405 108.800 -0.275 0.000 2.418 73 G HA2 -0.419 2.837 3.960 -1.174 0.000 0.217 73 G HA3 -0.419 3.566 3.960 0.042 0.000 0.217 73 G C 0.432 175.164 174.900 -0.280 0.000 1.158 73 G CA 2.144 46.990 45.100 -0.422 0.000 0.771 73 G HN 0.159 8.436 8.290 -0.022 0.000 0.545 74 A N 1.534 124.278 122.820 -0.126 0.000 1.933 74 A HA -0.230 4.048 4.320 -0.071 0.000 0.218 74 A C 2.091 179.611 177.584 -0.107 0.000 1.175 74 A CA 2.624 54.611 52.037 -0.084 0.000 0.628 74 A CB -0.665 18.316 19.000 -0.032 0.000 0.814 74 A HN -0.666 7.435 8.150 -0.081 0.000 0.444 75 I N -1.601 118.886 120.570 -0.138 0.000 2.142 75 I HA -0.542 3.632 4.170 0.007 0.000 0.240 75 I C 2.446 178.510 176.117 -0.088 0.000 1.078 75 I CA 4.016 65.268 61.300 -0.080 0.000 1.343 75 I CB 0.110 38.020 38.000 -0.151 0.000 1.046 75 I HN -0.737 7.292 8.210 -0.170 0.079 0.405 76 L N -1.083 119.999 121.223 -0.236 0.000 2.083 76 L HA -0.412 3.923 4.340 -0.009 0.000 0.209 76 L C 2.269 179.002 176.870 -0.228 0.000 1.083 76 L CA 3.128 57.855 54.840 -0.190 0.000 0.752 76 L CB -0.669 41.138 42.059 -0.421 0.000 0.899 76 L HN -0.258 7.754 8.230 -0.364 0.000 0.433 77 K N -1.341 118.919 120.400 -0.233 0.000 2.362 77 K HA -0.259 3.949 4.320 -0.187 0.000 0.200 77 K C 1.234 177.672 176.600 -0.270 0.000 1.046 77 K CA 2.478 58.644 56.287 -0.201 0.000 0.952 77 K CB -0.350 32.077 32.500 -0.121 0.000 0.753 77 K HN -0.445 7.661 8.250 -0.241 0.000 0.466 78 K N -3.056 117.184 120.400 -0.266 0.000 2.486 78 K HA -0.005 4.165 4.320 -0.250 0.000 0.194 78 K C -0.114 176.139 176.600 -0.577 0.000 1.033 78 K CA -1.207 54.908 56.287 -0.286 0.000 1.004 78 K CB -0.340 32.095 32.500 -0.108 0.000 0.798 78 K HN -0.607 7.373 8.250 -0.209 0.145 0.495 79 K N -2.112 117.720 120.400 -0.945 0.000 3.156 79 K HA -0.377 1.868 4.320 -3.459 0.000 0.266 79 K C -0.699 175.204 176.600 -1.162 0.000 0.966 79 K CA 1.130 56.233 56.287 -1.974 0.000 0.719 79 K CB -2.482 28.956 32.500 -1.771 0.000 1.333 79 K HN -0.185 7.404 8.250 -0.833 0.161 0.468 80 G N -5.019 103.421 108.800 -0.599 0.000 2.258 80 G HA2 -0.394 3.302 3.960 -0.439 0.000 0.233 80 G HA3 -0.394 3.511 3.960 -0.091 0.000 0.233 80 G C 0.643 175.253 174.900 -0.482 0.000 1.006 80 G CA 0.255 45.130 45.100 -0.376 0.000 0.620 80 G HN 0.334 8.318 8.290 -0.511 0.000 0.511 81 H N 3.480 122.279 119.070 -0.451 0.000 2.640 81 H HA 0.307 4.798 4.556 -0.244 -0.082 0.220 81 H C -1.184 174.054 175.328 -0.150 0.000 1.852 81 H CA -2.186 53.700 56.048 -0.270 0.000 1.275 81 H CB -2.622 27.029 29.762 -0.185 0.000 1.675 81 H HN -0.478 7.454 8.280 -0.294 0.172 0.523 82 H N -4.625 114.497 119.070 0.087 0.000 2.512 82 H HA 0.390 5.157 4.556 0.034 -0.191 0.276 82 H C 0.472 175.835 175.328 0.057 0.000 1.126 82 H CA -1.714 54.367 56.048 0.055 0.000 1.060 82 H CB 1.037 30.837 29.762 0.063 0.000 1.646 82 H HN -0.902 7.137 8.280 -0.335 0.041 0.571 83 E N 2.616 122.959 120.200 0.239 0.000 2.070 83 E HA -0.431 4.038 4.350 0.199 0.000 0.197 83 E C 0.297 176.962 176.600 0.109 0.000 1.004 83 E CA 3.403 59.900 56.400 0.161 0.000 0.805 83 E CB -0.642 29.105 29.700 0.078 0.000 0.744 83 E HN -0.067 8.330 8.360 0.158 0.058 0.451 84 A N -3.035 119.837 122.820 0.086 0.000 1.898 84 A HA -0.131 4.221 4.320 0.052 0.000 0.216 84 A C 1.913 179.536 177.584 0.065 0.000 1.181 84 A CA 2.871 54.945 52.037 0.061 0.000 0.620 84 A CB -0.768 18.258 19.000 0.045 0.000 0.819 84 A HN 0.445 8.645 8.150 0.084 0.000 0.442 85 E N -1.073 119.175 120.200 0.080 0.000 2.150 85 E HA -0.204 4.179 4.350 0.055 0.000 0.193 85 E C 1.984 178.624 176.600 0.066 0.000 0.985 85 E CA 2.464 58.904 56.400 0.067 0.000 0.814 85 E CB -0.416 29.324 29.700 0.067 0.000 0.752 85 E HN 0.003 8.422 8.360 0.099 0.000 0.466 86 L N -2.078 119.186 121.223 0.069 0.000 2.313 86 L HA -0.234 4.145 4.340 0.065 0.000 0.214 86 L C 1.560 178.467 176.870 0.063 0.000 1.119 86 L CA 2.104 56.977 54.840 0.055 0.000 0.809 86 L CB -0.690 41.379 42.059 0.017 0.000 0.933 86 L HN -0.148 8.135 8.230 0.087 0.000 0.449 87 K N -0.351 120.085 120.400 0.060 0.000 1.991 87 K HA -0.268 4.081 4.320 0.049 0.000 0.212 87 K C -0.399 176.228 176.600 0.045 0.000 1.049 87 K CA 5.847 62.164 56.287 0.050 0.000 0.932 87 K CB -2.393 30.132 32.500 0.042 0.000 0.717 87 K HN -0.550 7.710 8.250 0.063 0.027 0.441 88 P HA -0.066 4.377 4.420 0.039 0.000 0.219 88 P C 0.978 178.331 177.300 0.089 0.000 1.150 88 P CA 2.316 65.451 63.100 0.057 0.000 0.814 88 P CB -0.301 31.437 31.700 0.064 0.000 0.787 89 L N -0.602 120.685 121.223 0.106 0.000 2.027 89 L HA -0.167 4.305 4.340 0.220 0.000 0.206 89 L C 1.802 178.763 176.870 0.153 0.000 1.074 89 L CA 2.575 57.500 54.840 0.142 0.000 0.745 89 L CB -0.413 41.697 42.059 0.084 0.000 0.898 89 L HN -0.779 7.505 8.230 0.091 0.000 0.433 90 A N -1.434 121.449 122.820 0.105 0.000 1.908 90 A HA -0.456 3.983 4.320 0.199 0.000 0.218 90 A C 2.177 179.692 177.584 -0.115 0.000 1.181 90 A CA 3.485 55.571 52.037 0.082 0.000 0.627 90 A CB -0.739 18.331 19.000 0.116 0.000 0.818 90 A HN 0.354 8.559 8.150 0.091 0.000 0.445 91 Q N -1.914 117.841 119.800 -0.076 0.000 2.030 91 Q HA -0.385 3.829 4.340 -0.210 0.000 0.204 91 Q C 2.696 178.562 176.000 -0.222 0.000 0.986 91 Q CA 3.132 58.844 55.803 -0.152 0.000 0.843 91 Q CB -0.310 28.382 28.738 -0.076 0.000 0.904 91 Q HN -0.282 7.977 8.270 -0.019 0.000 0.420 92 S N -0.694 114.936 115.700 -0.117 0.000 2.377 92 S HA -0.229 4.014 4.470 -0.378 0.000 0.223 92 S C 2.034 176.371 174.600 -0.438 0.000 1.030 92 S CA 3.155 61.186 58.200 -0.281 0.000 0.970 92 S CB 0.147 63.281 63.200 -0.110 0.000 0.830 92 S HN -0.404 7.904 8.310 -0.004 0.000 0.473 93 H N 2.456 121.410 119.070 -0.193 0.000 2.436 93 H HA -0.067 4.504 4.556 0.025 0.000 0.294 93 H C 1.992 177.145 175.328 -0.291 0.000 1.048 93 H CA 3.847 59.862 56.048 -0.054 0.000 1.353 93 H CB -0.163 29.727 29.762 0.214 0.000 1.414 93 H HN -0.036 8.408 8.280 0.273 0.000 0.536 94 A N -1.506 120.925 122.820 -0.648 0.000 1.872 94 A HA -0.090 3.621 4.320 -1.015 0.000 0.214 94 A C 1.401 178.537 177.584 -0.745 0.000 1.187 94 A CA 3.294 54.696 52.037 -1.058 0.000 0.614 94 A CB -0.180 17.882 19.000 -1.563 0.000 0.826 94 A HN -0.018 7.752 8.150 -0.632 0.000 0.442 95 T N -8.100 106.026 114.554 -0.714 0.000 3.015 95 T HA 0.036 3.911 4.350 -0.791 0.000 0.250 95 T C 1.186 175.643 174.700 -0.406 0.000 1.057 95 T CA 1.567 63.260 62.100 -0.677 0.000 1.066 95 T CB 0.768 69.237 68.868 -0.665 0.000 0.959 95 T HN -0.509 7.353 8.240 -0.631 0.000 0.488 96 K N -0.921 119.220 120.400 -0.431 0.000 2.309 96 K HA 0.144 4.309 4.320 -0.260 0.000 0.210 96 K C 1.219 177.640 176.600 -0.299 0.000 1.114 96 K CA 1.005 57.065 56.287 -0.377 0.000 0.912 96 K CB 1.033 33.242 32.500 -0.486 0.000 1.198 96 K HN -0.428 7.517 8.250 -0.508 0.000 0.471 97 H N -3.591 115.337 119.070 -0.236 0.000 2.502 97 H HA -0.049 4.365 4.556 -0.236 0.000 0.283 97 H C 0.287 175.508 175.328 -0.180 0.000 1.015 97 H CA 0.065 55.961 56.048 -0.253 0.000 1.298 97 H CB 0.596 30.118 29.762 -0.400 0.000 1.411 97 H HN -0.312 7.459 8.280 -0.849 0.000 0.556 98 K N -5.217 115.126 120.400 -0.096 0.000 3.393 98 K HA -0.394 4.042 4.320 -0.112 -0.184 0.272 98 K C -2.093 174.496 176.600 -0.018 0.000 1.004 98 K CA 0.578 56.819 56.287 -0.076 0.000 0.764 98 K CB -2.496 29.961 32.500 -0.071 0.000 1.373 98 K HN -0.555 7.537 8.250 -0.182 0.049 0.458 99 I N -0.999 119.616 120.570 0.076 0.000 2.297 99 I HA 0.252 4.427 4.170 0.008 0.000 0.291 99 I C -2.187 173.981 176.117 0.086 0.000 1.033 99 I CA -5.054 56.313 61.300 0.112 0.000 1.253 99 I CB -1.279 36.915 38.000 0.324 0.000 1.396 99 I HN -0.256 8.021 8.210 0.111 0.000 0.476 100 P HA 0.095 4.564 4.420 -0.062 -0.086 0.272 100 P C 0.761 177.948 177.300 -0.189 0.000 1.223 100 P CA -1.062 61.923 63.100 -0.192 0.000 0.784 100 P CB 0.746 32.220 31.700 -0.375 0.000 0.923 101 I N 1.179 121.600 120.570 -0.248 0.000 2.335 101 I HA -0.468 3.521 4.170 -0.302 0.000 0.251 101 I C 1.685 177.660 176.117 -0.235 0.000 1.129 101 I CA 1.752 62.879 61.300 -0.288 0.000 1.402 101 I CB -1.387 36.408 38.000 -0.342 0.000 1.069 101 I HN 0.241 8.301 8.210 -0.250 0.000 0.424 102 K N 0.020 120.259 120.400 -0.268 0.000 2.103 102 K HA -0.283 3.814 4.320 -0.372 0.000 0.207 102 K C 1.993 178.217 176.600 -0.626 0.000 1.048 102 K CA 2.373 58.416 56.287 -0.408 0.000 0.930 102 K CB -0.790 31.494 32.500 -0.360 0.000 0.716 102 K HN 0.255 8.340 8.250 -0.253 0.013 0.444 103 Y N -2.718 117.265 120.300 -0.529 0.000 2.352 103 Y HA -0.190 3.987 4.550 -0.622 0.000 0.292 103 Y C 2.259 178.076 175.900 -0.138 0.000 1.136 103 Y CA 0.578 58.465 58.100 -0.356 0.000 1.227 103 Y CB -0.593 37.868 38.460 0.002 0.000 0.991 103 Y HN -0.540 7.568 8.280 -0.118 0.101 0.545 104 L N -1.470 119.782 121.223 0.048 0.000 2.156 104 L HA -0.388 4.067 4.340 0.192 0.000 0.208 104 L C 1.900 178.807 176.870 0.062 0.000 1.095 104 L CA 2.520 57.420 54.840 0.100 0.000 0.770 104 L CB -0.588 41.492 42.059 0.033 0.000 0.914 104 L HN -0.536 7.573 8.230 -0.009 0.116 0.439 105 E N 0.881 121.037 120.200 -0.073 0.000 2.077 105 E HA -0.356 4.016 4.350 0.037 0.000 0.193 105 E C 2.372 179.024 176.600 0.088 0.000 0.989 105 E CA 3.416 59.797 56.400 -0.030 0.000 0.800 105 E CB -0.168 29.464 29.700 -0.113 0.000 0.746 105 E HN -0.305 7.864 8.360 -0.166 0.091 0.452 106 F N -1.901 118.012 119.950 -0.061 0.000 2.126 106 F HA -0.201 4.184 4.527 -0.238 0.000 0.299 106 F C 2.499 178.301 175.800 0.003 0.000 1.096 106 F CA 1.354 59.242 58.000 -0.188 0.000 1.255 106 F CB -0.727 37.990 39.000 -0.471 0.000 0.997 106 F HN -0.444 7.597 8.300 -0.308 0.074 0.479 107 I N -0.546 120.168 120.570 0.239 0.000 2.439 107 I HA -0.509 3.760 4.170 0.164 0.000 0.251 107 I C 1.191 177.413 176.117 0.174 0.000 1.139 107 I CA 3.109 64.522 61.300 0.187 0.000 1.438 107 I CB -0.233 37.880 38.000 0.189 0.000 1.085 107 I HN -0.328 8.017 8.210 0.224 0.000 0.427 108 S N 0.883 116.692 115.700 0.183 0.000 2.370 108 S HA -0.392 4.179 4.470 0.169 0.000 0.226 108 S C 2.312 177.020 174.600 0.180 0.000 1.033 108 S CA 3.967 62.272 58.200 0.175 0.000 1.011 108 S CB -0.877 62.425 63.200 0.171 0.000 0.852 108 S HN -0.233 8.186 8.310 0.183 0.000 0.457 109 E N 1.446 121.760 120.200 0.191 0.000 2.106 109 E HA -0.374 4.090 4.350 0.190 0.000 0.192 109 E C 2.332 179.048 176.600 0.193 0.000 0.984 109 E CA 3.020 59.538 56.400 0.196 0.000 0.806 109 E CB -0.244 29.588 29.700 0.220 0.000 0.750 109 E HN -0.443 8.038 8.360 0.201 0.000 0.458 110 A N -0.228 122.694 122.820 0.170 0.000 1.930 110 A HA -0.260 4.134 4.320 0.123 0.000 0.217 110 A C 1.851 179.529 177.584 0.157 0.000 1.175 110 A CA 3.076 55.192 52.037 0.132 0.000 0.627 110 A CB -0.538 18.501 19.000 0.065 0.000 0.815 110 A HN -0.520 7.653 8.150 0.174 0.082 0.443 111 I N -1.049 119.612 120.570 0.152 0.000 2.179 111 I HA -0.577 3.669 4.170 0.126 0.000 0.242 111 I C 1.869 178.069 176.117 0.138 0.000 1.088 111 I CA 4.711 66.099 61.300 0.146 0.000 1.357 111 I CB 0.098 38.201 38.000 0.172 0.000 1.051 111 I HN -0.373 7.930 8.210 0.155 0.000 0.409 112 I N -1.023 119.667 120.570 0.199 0.000 2.226 112 I HA -0.646 3.684 4.170 0.267 0.000 0.245 112 I C 1.626 177.901 176.117 0.263 0.000 1.100 112 I CA 4.383 65.847 61.300 0.274 0.000 1.374 112 I CB -0.346 37.849 38.000 0.323 0.000 1.057 112 I HN -0.531 7.804 8.210 0.209 0.000 0.413 113 H N 0.521 119.676 119.070 0.142 0.000 2.319 113 H HA -0.336 4.308 4.556 0.146 0.000 0.299 113 H C 2.239 177.629 175.328 0.103 0.000 1.092 113 H CA 4.417 60.538 56.048 0.121 0.000 1.302 113 H CB 0.141 29.945 29.762 0.070 0.000 1.373 113 H HN -0.437 8.033 8.280 0.316 0.000 0.497 114 V N -0.280 119.699 119.914 0.108 0.000 2.453 114 V HA -0.428 3.674 4.120 -0.031 0.000 0.247 114 V C 1.954 178.000 176.094 -0.081 0.000 1.048 114 V CA 3.903 66.206 62.300 0.005 0.000 1.049 114 V CB 0.038 31.890 31.823 0.048 0.000 0.672 114 V HN -0.463 7.835 8.190 0.181 0.000 0.457 115 L N -0.703 120.441 121.223 -0.132 0.000 2.083 115 L HA -0.392 3.896 4.340 -0.087 0.000 0.209 115 L C 2.170 178.889 176.870 -0.252 0.000 1.083 115 L CA 3.134 57.771 54.840 -0.339 0.000 0.752 115 L CB -0.499 40.948 42.059 -1.020 0.000 0.899 115 L HN -0.252 7.911 8.230 -0.112 0.000 0.433 116 H N -0.740 118.258 119.070 -0.119 0.000 2.389 116 H HA -0.310 4.538 4.556 0.487 0.000 0.299 116 H C 1.786 177.102 175.328 -0.020 0.000 1.081 116 H CA 3.540 59.700 56.048 0.187 0.000 1.345 116 H CB 0.553 30.443 29.762 0.213 0.000 1.393 116 H HN -0.144 8.188 8.280 0.087 0.000 0.520 117 S N -1.649 113.966 115.700 -0.142 0.000 2.395 117 S HA -0.150 4.188 4.470 -0.221 0.000 0.225 117 S C 1.833 176.279 174.600 -0.256 0.000 1.027 117 S CA 2.595 60.663 58.200 -0.221 0.000 0.965 117 S CB -0.124 62.929 63.200 -0.245 0.000 0.812 117 S HN -0.398 7.829 8.310 -0.139 0.000 0.482 118 R N -1.203 119.103 120.500 -0.323 0.000 2.246 118 R HA -0.021 4.062 4.340 -0.428 0.000 0.199 118 R C 0.638 176.469 176.300 -0.782 0.000 0.984 118 R CA 1.139 56.910 56.100 -0.548 0.000 1.015 118 R CB 1.338 31.244 30.300 -0.657 0.000 0.930 118 R HN -0.544 7.557 8.270 -0.282 0.000 0.475 119 H N -2.361 116.653 119.070 -0.093 0.000 2.616 119 H HA 0.402 4.934 4.556 -0.040 0.000 0.229 119 H C -1.532 173.797 175.328 0.003 0.000 1.418 119 H CA -3.246 52.777 56.048 -0.042 0.000 1.248 119 H CB -0.383 29.356 29.762 -0.038 0.000 1.822 119 H HN -0.342 7.812 8.280 -0.210 0.000 0.522 120 P HA -0.132 4.219 4.420 -0.116 0.000 0.216 120 P C 1.578 178.904 177.300 0.044 0.000 1.150 120 P CA 1.970 65.037 63.100 -0.055 0.000 0.843 120 P CB 0.169 31.794 31.700 -0.126 0.000 0.787 121 G N -3.289 105.550 108.800 0.066 0.000 2.511 121 G HA2 -0.135 3.858 3.960 0.056 0.000 0.217 121 G HA3 -0.135 3.866 3.960 0.069 0.000 0.217 121 G C 0.028 175.001 174.900 0.122 0.000 1.133 121 G CA 0.640 45.786 45.100 0.077 0.000 0.792 121 G HN 0.439 8.750 8.290 0.060 0.015 0.539 122 N N -1.353 117.456 118.700 0.181 0.000 2.235 122 N HA 0.018 4.885 4.740 0.212 0.000 0.231 122 N C -1.545 174.161 175.510 0.325 0.000 1.177 122 N CA -0.079 53.106 53.050 0.225 0.000 0.874 122 N CB 1.609 40.201 38.487 0.175 0.000 1.097 122 N HN -0.601 7.899 8.380 0.200 0.000 0.518 123 F N 0.324 120.326 119.950 0.087 0.000 2.566 123 F HA 0.146 4.734 4.527 0.101 0.000 0.352 123 F C -1.941 173.918 175.800 0.098 0.000 1.534 123 F CA -1.582 56.477 58.000 0.099 0.000 1.097 123 F CB 1.318 40.392 39.000 0.122 0.000 1.488 123 F HN -0.865 7.550 8.300 0.282 0.054 0.562 124 G N 0.180 108.969 108.800 -0.017 0.000 2.494 124 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.270 124 G HA3 -0.146 3.803 3.960 -0.019 0.000 0.270 124 G C -0.327 174.481 174.900 -0.153 0.000 1.423 124 G CA -0.782 44.290 45.100 -0.047 0.000 1.055 124 G HN -0.446 7.858 8.290 0.024 0.000 0.536 125 A N -0.588 122.178 122.820 -0.091 0.000 1.908 125 A HA -0.282 3.963 4.320 -0.125 0.000 0.218 125 A C 1.848 179.350 177.584 -0.136 0.000 1.181 125 A CA 3.340 55.312 52.037 -0.108 0.000 0.627 125 A CB -0.622 18.343 19.000 -0.058 0.000 0.818 125 A HN 0.412 8.531 8.150 -0.052 0.000 0.445 126 D N -1.448 118.889 120.400 -0.105 0.000 2.117 126 D HA -0.277 4.312 4.640 -0.084 0.000 0.198 126 D C 2.508 178.735 176.300 -0.122 0.000 0.982 126 D CA 2.942 56.887 54.000 -0.092 0.000 0.828 126 D CB -0.759 40.007 40.800 -0.056 0.000 0.967 126 D HN 0.297 8.616 8.370 -0.084 0.000 0.464 127 A N -0.099 122.629 122.820 -0.154 0.000 1.930 127 A HA -0.269 4.023 4.320 -0.048 0.000 0.217 127 A C 1.908 179.272 177.584 -0.366 0.000 1.175 127 A CA 2.903 54.848 52.037 -0.153 0.000 0.627 127 A CB -0.384 18.586 19.000 -0.051 0.000 0.815 127 A HN 0.030 8.092 8.150 -0.147 0.000 0.443 128 Q N -1.445 117.939 119.800 -0.693 0.000 2.084 128 Q HA -0.407 3.391 4.340 -0.904 0.000 0.202 128 Q C 2.834 178.704 176.000 -0.216 0.000 0.978 128 Q CA 3.142 58.546 55.803 -0.665 0.000 0.844 128 Q CB -0.017 28.387 28.738 -0.556 0.000 0.898 128 Q HN 0.095 7.973 8.270 -0.654 0.000 0.426 129 G N -1.906 106.793 108.800 -0.169 0.000 2.418 129 G HA2 -0.320 3.594 3.960 -0.078 0.000 0.217 129 G HA3 -0.320 3.583 3.960 -0.095 0.000 0.217 129 G C 0.508 175.354 174.900 -0.091 0.000 1.158 129 G CA 1.679 46.720 45.100 -0.099 0.000 0.771 129 G HN -0.190 7.987 8.290 -0.188 0.000 0.545 130 A N 1.840 124.599 122.820 -0.102 0.000 1.898 130 A HA -0.165 4.054 4.320 -0.168 0.000 0.216 130 A C 1.710 179.235 177.584 -0.099 0.000 1.181 130 A CA 2.835 54.797 52.037 -0.125 0.000 0.620 130 A CB -0.561 18.377 19.000 -0.103 0.000 0.819 130 A HN -0.374 7.711 8.150 -0.109 0.000 0.442 131 M N -1.548 118.065 119.600 0.023 0.000 2.175 131 M HA -0.354 4.179 4.480 0.087 0.000 0.264 131 M C 1.734 178.085 176.300 0.084 0.000 1.063 131 M CA 2.299 57.674 55.300 0.125 0.000 1.119 131 M CB -0.187 32.642 32.600 0.381 0.000 1.377 131 M HN -0.246 8.066 8.290 0.036 0.000 0.415 132 N N -0.216 118.519 118.700 0.060 0.000 2.120 132 N HA -0.348 4.445 4.740 0.089 0.000 0.188 132 N C 2.400 177.916 175.510 0.011 0.000 1.024 132 N CA 3.456 56.537 53.050 0.051 0.000 0.852 132 N CB -0.255 38.252 38.487 0.033 0.000 1.003 132 N HN -0.143 8.261 8.380 0.040 0.000 0.424 133 K N -0.138 120.232 120.400 -0.050 0.000 2.097 133 K HA -0.271 4.020 4.320 -0.048 0.000 0.206 133 K C 2.053 178.596 176.600 -0.096 0.000 1.049 133 K CA 3.205 59.441 56.287 -0.086 0.000 0.933 133 K CB -0.150 32.256 32.500 -0.157 0.000 0.717 133 K HN -0.385 7.824 8.250 -0.069 0.000 0.442 134 A N -0.457 122.274 122.820 -0.149 0.000 1.929 134 A HA -0.142 4.075 4.320 -0.172 0.000 0.216 134 A C 2.136 179.783 177.584 0.105 0.000 1.176 134 A CA 2.970 54.937 52.037 -0.117 0.000 0.628 134 A CB -0.715 18.176 19.000 -0.181 0.000 0.816 134 A HN -0.378 7.595 8.150 -0.153 0.085 0.444 135 L N -2.490 118.794 121.223 0.101 0.000 2.179 135 L HA -0.356 4.120 4.340 0.227 0.000 0.208 135 L C 1.888 178.885 176.870 0.211 0.000 1.096 135 L CA 2.739 57.691 54.840 0.186 0.000 0.779 135 L CB -0.439 41.714 42.059 0.157 0.000 0.922 135 L HN -0.165 8.106 8.230 0.069 0.000 0.443 136 E N 0.527 120.797 120.200 0.117 0.000 2.106 136 E HA -0.344 4.046 4.350 0.066 0.000 0.192 136 E C 2.336 178.984 176.600 0.080 0.000 0.984 136 E CA 3.275 59.720 56.400 0.075 0.000 0.806 136 E CB 0.156 29.878 29.700 0.037 0.000 0.750 136 E HN -0.400 8.011 8.360 0.085 0.000 0.458 137 L N -0.318 120.979 121.223 0.124 0.000 2.017 137 L HA -0.322 4.094 4.340 0.127 0.000 0.208 137 L C 0.966 177.973 176.870 0.228 0.000 1.073 137 L CA 3.021 57.967 54.840 0.177 0.000 0.745 137 L CB -0.567 41.636 42.059 0.241 0.000 0.894 137 L HN -0.454 7.845 8.230 0.114 0.000 0.432 138 F N -0.512 119.510 119.950 0.120 0.000 2.091 138 F HA -0.505 3.973 4.527 -0.080 0.000 0.299 138 F C 1.295 177.063 175.800 -0.053 0.000 1.103 138 F CA 3.568 61.563 58.000 -0.008 0.000 1.228 138 F CB -0.192 38.787 39.000 -0.035 0.000 0.984 138 F HN -0.556 7.993 8.300 0.415 0.000 0.477 139 R N -1.803 118.515 120.500 -0.303 0.000 2.075 139 R HA -0.420 3.453 4.340 -0.778 0.000 0.232 139 R C 2.488 178.591 176.300 -0.328 0.000 1.126 139 R CA 3.797 59.627 56.100 -0.451 0.000 0.963 139 R CB -0.273 29.912 30.300 -0.192 0.000 0.858 139 R HN -0.256 8.008 8.270 -0.010 0.000 0.435 140 K N -0.549 119.755 120.400 -0.160 0.000 2.057 140 K HA -0.300 3.942 4.320 -0.130 0.000 0.206 140 K C 2.517 179.056 176.600 -0.101 0.000 1.050 140 K CA 3.487 59.709 56.287 -0.108 0.000 0.935 140 K CB -0.265 32.215 32.500 -0.033 0.000 0.715 140 K HN -0.230 7.964 8.250 -0.093 0.000 0.439 141 D N -0.770 119.592 120.400 -0.063 0.000 2.144 141 D HA -0.189 4.462 4.640 0.019 0.000 0.200 141 D C 2.196 178.432 176.300 -0.107 0.000 0.978 141 D CA 3.219 57.212 54.000 -0.012 0.000 0.833 141 D CB -0.245 40.655 40.800 0.167 0.000 0.961 141 D HN -0.295 8.053 8.370 -0.036 0.000 0.470 142 I N -0.375 120.023 120.570 -0.286 0.000 2.439 142 I HA -0.364 3.722 4.170 -0.139 0.000 0.251 142 I C 0.777 176.730 176.117 -0.273 0.000 1.139 142 I CA 2.523 63.651 61.300 -0.287 0.000 1.438 142 I CB -0.101 37.587 38.000 -0.519 0.000 1.085 142 I HN -0.212 7.755 8.210 -0.406 0.000 0.427 143 A N -0.007 122.591 122.820 -0.370 0.000 1.902 143 A HA -0.464 3.513 4.320 -0.572 0.000 0.217 143 A C 1.394 178.910 177.584 -0.115 0.000 1.181 143 A CA 3.212 55.040 52.037 -0.350 0.000 0.623 143 A CB -0.957 17.873 19.000 -0.283 0.000 0.818 143 A HN 0.020 7.945 8.150 -0.375 0.000 0.443 144 A N -2.456 120.325 122.820 -0.066 0.000 1.969 144 A HA -0.261 4.060 4.320 0.002 0.000 0.218 144 A C 1.871 179.486 177.584 0.051 0.000 1.169 144 A CA 2.893 54.929 52.037 -0.000 0.000 0.635 144 A CB -0.681 18.321 19.000 0.003 0.000 0.810 144 A HN -0.255 7.843 8.150 -0.087 0.000 0.445 145 K N -0.389 120.051 120.400 0.068 0.000 2.103 145 K HA -0.188 4.185 4.320 0.089 0.000 0.204 145 K C 2.073 178.793 176.600 0.201 0.000 1.052 145 K CA 1.949 58.304 56.287 0.114 0.000 0.945 145 K CB -0.415 32.145 32.500 0.101 0.000 0.722 145 K HN -0.539 7.643 8.250 0.035 0.089 0.443 146 Y N -0.991 119.310 120.300 0.003 0.000 2.114 146 Y HA -0.397 4.187 4.550 0.057 0.000 0.282 146 Y C 2.380 178.337 175.900 0.094 0.000 1.165 146 Y CA 2.340 60.469 58.100 0.049 0.000 1.148 146 Y CB -0.616 37.859 38.460 0.026 0.000 0.972 146 Y HN -0.025 8.493 8.280 0.397 0.000 0.504 147 K N -1.568 118.962 120.400 0.218 0.000 2.057 147 K HA -0.218 4.329 4.320 0.121 -0.154 0.206 147 K C 3.129 179.780 176.600 0.084 0.000 1.050 147 K CA 2.333 58.692 56.287 0.120 0.000 0.935 147 K CB -0.608 31.930 32.500 0.064 0.000 0.715 147 K HN -0.601 7.763 8.250 0.190 0.000 0.439 148 E N 0.077 120.327 120.200 0.084 0.000 2.160 148 E HA -0.241 4.134 4.350 0.041 0.000 0.195 148 E C 1.805 178.445 176.600 0.067 0.000 0.991 148 E CA 2.367 58.802 56.400 0.060 0.000 0.810 148 E CB -0.155 29.578 29.700 0.055 0.000 0.742 148 E HN -0.459 7.957 8.360 0.093 0.000 0.466 149 L N -4.271 117.020 121.223 0.114 0.000 2.552 149 L HA -0.096 4.308 4.340 0.107 0.000 0.227 149 L C 0.554 177.518 176.870 0.157 0.000 1.146 149 L CA 0.534 55.466 54.840 0.153 0.000 0.858 149 L CB 0.619 42.785 42.059 0.177 0.000 0.969 149 L HN -0.465 7.746 8.230 0.137 0.101 0.451 150 G N -3.019 105.807 108.800 0.044 0.000 2.138 150 G HA2 -0.326 3.545 3.960 -0.148 0.000 0.193 150 G HA3 -0.326 3.447 3.960 -0.313 0.000 0.193 150 G C -0.776 173.841 174.900 -0.472 0.000 0.998 150 G CA -0.369 44.603 45.100 -0.213 0.000 0.668 150 G HN -0.518 7.640 8.290 0.074 0.177 0.516 151 Y N -1.116 119.184 120.300 0.001 0.000 2.485 151 Y HA 0.123 4.670 4.550 -0.006 0.000 0.345 151 Y C -1.794 174.152 175.900 0.077 0.000 0.998 151 Y CA -1.479 56.626 58.100 0.008 0.000 1.059 151 Y CB 2.793 41.213 38.460 -0.067 0.000 1.234 151 Y HN -0.271 8.129 8.280 0.199 0.000 0.461 152 Q N 2.640 122.556 119.800 0.194 0.000 2.390 152 Q HA 0.119 4.531 4.340 0.120 0.000 0.249 152 Q C -0.237 175.875 176.000 0.186 0.000 0.996 152 Q CA -0.973 54.913 55.803 0.138 0.000 0.899 152 Q CB 0.555 29.327 28.738 0.058 0.000 1.216 152 Q HN 0.284 8.657 8.270 0.171 0.000 0.465 153 G N 0.000 108.916 108.800 0.193 0.000 5.446 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.860 3.960 -0.166 0.000 0.244 153 G CA 0.000 45.146 45.100 0.077 0.000 0.502 153 G HN 0.000 8.388 8.290 0.163 0.000 0.925