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 2k4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAKFEVGSV YTGKVTGLQA YGAFVALDEE TQGLVHISEV THGFVKDINE DATA SEQUENCE HLSVGDEVQV KVLAVDEEKG KISLSIRATQ AAPEKKESKP RKPKAAQVSE DATA SEQUENCE EASTPQGFNT LKDKLEEWIE MSNRKDLIKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N -2.019 120.810 122.820 0.015 0.000 2.586 2 A HA 0.300 4.633 4.320 0.022 0.000 0.291 2 A C -3.171 174.435 177.584 0.037 0.000 1.062 2 A CA 0.528 52.579 52.037 0.023 0.000 0.666 2 A CB 2.945 21.959 19.000 0.022 0.000 1.281 2 A HN -0.082 8.077 8.150 0.015 0.000 0.421 3 A N -1.280 121.571 122.820 0.052 0.000 2.604 3 A HA 0.277 4.664 4.320 0.112 0.000 0.295 3 A C -1.395 176.247 177.584 0.098 0.000 1.067 3 A CA 0.108 52.200 52.037 0.091 0.000 0.683 3 A CB 1.883 20.931 19.000 0.081 0.000 1.281 3 A HN 0.108 8.283 8.150 0.043 0.000 0.407 4 K N -0.369 120.134 120.400 0.172 0.000 2.817 4 K HA 0.190 4.509 4.320 -0.003 0.000 0.183 4 K C -1.454 175.075 176.600 -0.119 0.000 1.145 4 K CA 0.086 56.391 56.287 0.029 0.000 1.114 4 K CB 0.845 33.320 32.500 -0.042 0.000 0.767 4 K HN 0.421 8.868 8.250 0.328 0.000 0.453 5 F N 0.009 119.931 119.950 -0.047 0.000 2.640 5 F HA 0.221 4.744 4.527 -0.007 0.000 0.324 5 F C -1.292 174.529 175.800 0.035 0.000 1.077 5 F CA -0.962 57.027 58.000 -0.019 0.000 0.965 5 F CB 2.728 41.697 39.000 -0.052 0.000 1.351 5 F HN -0.705 7.771 8.300 0.293 0.000 0.487 6 E N 0.698 121.059 120.200 0.268 0.000 2.356 6 E HA 0.238 4.672 4.350 0.140 0.000 0.275 6 E C -1.338 175.362 176.600 0.166 0.000 0.904 6 E CA -1.383 55.118 56.400 0.168 0.000 0.757 6 E CB 3.406 33.173 29.700 0.113 0.000 1.232 6 E HN 0.234 8.801 8.360 0.345 0.000 0.442 7 V N 0.692 120.673 119.914 0.110 0.000 2.720 7 V HA -0.480 3.694 4.120 0.089 0.000 0.307 7 V C 0.807 176.949 176.094 0.079 0.000 1.071 7 V CA 1.305 63.655 62.300 0.084 0.000 1.199 7 V CB -0.586 31.268 31.823 0.052 0.000 0.900 7 V HN 0.325 8.571 8.190 0.092 0.000 0.494 8 G N 5.389 114.232 108.800 0.072 0.000 2.225 8 G HA2 -0.453 3.533 3.960 0.043 0.000 0.254 8 G HA3 -0.453 3.533 3.960 0.044 0.000 0.254 8 G C -0.315 174.623 174.900 0.064 0.000 0.988 8 G CA -0.009 45.124 45.100 0.055 0.000 0.625 8 G HN 0.675 8.905 8.290 0.071 0.102 0.527 9 S N 1.261 117.030 115.700 0.114 0.000 2.596 9 S HA -0.082 4.401 4.470 0.021 0.000 0.260 9 S C -1.438 173.224 174.600 0.103 0.000 1.336 9 S CA 0.679 58.949 58.200 0.115 0.000 0.993 9 S CB 1.007 64.391 63.200 0.307 0.000 0.923 9 S HN -0.497 7.813 8.310 0.146 0.088 0.567 10 V N 0.284 120.164 119.914 -0.057 0.000 2.623 10 V HA 0.687 5.058 4.120 0.098 -0.192 0.304 10 V C -0.561 175.402 176.094 -0.219 0.000 1.054 10 V CA -0.417 61.860 62.300 -0.038 0.000 0.882 10 V CB 2.471 34.257 31.823 -0.061 0.000 1.002 10 V HN 0.259 8.283 8.190 -0.276 0.000 0.424 11 Y N 5.719 126.097 120.300 0.130 0.000 2.689 11 Y HA 0.298 4.916 4.550 0.113 0.000 0.333 11 Y C -1.466 174.499 175.900 0.110 0.000 1.190 11 Y CA -1.585 56.607 58.100 0.152 0.000 1.063 11 Y CB 5.125 43.777 38.460 0.320 0.000 1.294 11 Y HN 0.760 9.201 8.280 0.269 0.000 0.466 12 T N 0.701 115.434 114.554 0.299 0.000 2.856 12 T HA 0.748 5.334 4.350 0.135 -0.155 0.283 12 T C -0.238 174.552 174.700 0.150 0.000 1.008 12 T CA -0.927 61.275 62.100 0.169 0.000 0.997 12 T CB 2.095 71.036 68.868 0.121 0.000 0.992 12 T HN 0.207 8.676 8.240 0.381 0.000 0.454 13 G N 1.993 110.852 108.800 0.098 0.000 2.682 13 G HA2 0.584 4.588 3.960 0.072 0.000 0.303 13 G HA3 0.584 4.677 3.960 0.059 -0.097 0.303 13 G C -3.132 171.798 174.900 0.050 0.000 1.341 13 G CA 0.207 45.349 45.100 0.070 0.000 0.784 13 G HN 0.709 9.049 8.290 0.084 0.000 0.497 14 K N -1.282 119.141 120.400 0.038 0.000 2.378 14 K HA 0.802 5.310 4.320 0.032 -0.168 0.252 14 K C -0.940 175.679 176.600 0.032 0.000 0.931 14 K CA -1.397 54.909 56.287 0.032 0.000 0.794 14 K CB 4.696 37.212 32.500 0.027 0.000 1.181 14 K HN 0.294 8.564 8.250 0.034 0.000 0.425 15 V N 5.094 125.026 119.914 0.031 0.000 2.479 15 V HA -0.014 4.285 4.120 0.048 -0.150 0.281 15 V C 0.712 176.831 176.094 0.042 0.000 1.031 15 V CA 1.028 63.350 62.300 0.037 0.000 1.038 15 V CB -0.545 31.291 31.823 0.022 0.000 0.981 15 V HN 0.813 9.019 8.190 0.027 0.000 0.478 16 T N 5.809 120.405 114.554 0.070 0.000 3.001 16 T HA 0.238 4.610 4.350 0.038 0.000 0.251 16 T C -0.311 174.453 174.700 0.106 0.000 1.040 16 T CA -0.563 61.576 62.100 0.065 0.000 0.985 16 T CB 0.750 69.641 68.868 0.038 0.000 1.011 16 T HN 0.701 8.878 8.240 0.099 0.122 0.509 17 G N 0.438 109.327 108.800 0.147 0.000 2.523 17 G HA2 0.139 4.143 3.960 0.072 0.000 0.291 17 G HA3 0.139 4.255 3.960 0.259 0.000 0.291 17 G C -3.052 171.848 174.900 0.000 0.000 1.450 17 G CA 0.386 45.563 45.100 0.129 0.000 0.790 17 G HN -0.777 7.596 8.290 0.138 0.000 0.496 18 L N -1.452 119.726 121.223 -0.074 0.000 2.388 18 L HA 0.561 4.861 4.340 -0.249 -0.109 0.264 18 L C -1.029 175.686 176.870 -0.258 0.000 0.998 18 L CA -1.037 53.694 54.840 -0.182 0.000 0.817 18 L CB 3.935 45.925 42.059 -0.115 0.000 1.338 18 L HN 0.249 8.458 8.230 -0.035 0.000 0.414 19 Q N 0.329 119.879 119.800 -0.416 0.000 2.462 19 Q HA 0.287 4.445 4.340 -0.304 0.000 0.285 19 Q C -0.307 175.446 176.000 -0.412 0.000 1.035 19 Q CA -1.136 54.363 55.803 -0.507 0.000 0.799 19 Q CB 2.727 30.793 28.738 -1.120 0.000 1.452 19 Q HN 0.429 8.435 8.270 -0.439 0.000 0.404 20 A N 0.792 123.473 122.820 -0.231 0.000 2.225 20 A HA -0.105 4.151 4.320 -0.106 0.000 0.215 20 A C -0.390 177.163 177.584 -0.052 0.000 1.164 20 A CA 2.065 54.044 52.037 -0.097 0.000 0.710 20 A CB -0.595 18.403 19.000 -0.003 0.000 0.780 20 A HN 0.566 8.621 8.150 -0.158 0.000 0.473 21 Y N -9.812 110.400 120.300 -0.146 0.000 2.471 21 Y HA 0.150 4.622 4.550 -0.129 0.000 0.249 21 Y C -0.984 174.783 175.900 -0.221 0.000 1.116 21 Y CA -1.271 56.729 58.100 -0.167 0.000 1.240 21 Y CB 1.306 39.662 38.460 -0.173 0.000 1.251 21 Y HN -0.531 7.307 8.280 -0.610 0.076 0.527 22 G N -2.186 106.276 108.800 -0.564 0.000 2.315 22 G HA2 0.001 3.853 3.960 -0.257 0.000 0.294 22 G HA3 0.001 3.785 3.960 -0.415 -0.072 0.294 22 G C -3.464 171.107 174.900 -0.549 0.000 1.300 22 G CA 0.715 45.546 45.100 -0.447 0.000 0.843 22 G HN -0.602 7.135 8.290 -0.723 0.119 0.527 23 A N -1.875 120.712 122.820 -0.389 0.000 2.330 23 A HA 0.668 4.903 4.320 -0.350 -0.125 0.313 23 A C -2.205 175.235 177.584 -0.241 0.000 1.124 23 A CA -2.107 49.750 52.037 -0.299 0.000 0.774 23 A CB 2.876 21.795 19.000 -0.135 0.000 1.198 23 A HN 0.329 8.208 8.150 -0.275 0.106 0.465 24 F N 2.250 122.144 119.950 -0.094 0.000 2.443 24 F HA 0.476 5.153 4.527 -0.047 -0.178 0.353 24 F C 0.254 176.028 175.800 -0.044 0.000 1.101 24 F CA -0.672 57.293 58.000 -0.059 0.000 1.226 24 F CB 1.176 40.144 39.000 -0.054 0.000 1.140 24 F HN -0.079 8.136 8.300 -0.156 -0.008 0.557 25 V N 3.591 123.611 119.914 0.176 0.000 2.623 25 V HA 0.291 4.613 4.120 0.071 -0.159 0.304 25 V C -1.718 174.401 176.094 0.041 0.000 1.054 25 V CA -1.171 61.176 62.300 0.079 0.000 0.882 25 V CB 3.813 35.665 31.823 0.048 0.000 1.002 25 V HN 0.703 9.021 8.190 0.212 0.000 0.424 26 A N 7.118 129.949 122.820 0.019 0.000 2.409 26 A HA 0.361 4.663 4.320 -0.031 0.000 0.267 26 A C -1.015 176.564 177.584 -0.008 0.000 1.127 26 A CA -0.382 51.649 52.037 -0.009 0.000 0.795 26 A CB 0.650 19.646 19.000 -0.006 0.000 1.061 26 A HN 0.881 9.049 8.150 0.029 0.000 0.502 27 L N 3.654 124.851 121.223 -0.043 0.000 2.357 27 L HA 0.109 4.463 4.340 0.023 0.000 0.211 27 L C 0.415 177.313 176.870 0.048 0.000 1.075 27 L CA 0.971 55.795 54.840 -0.026 0.000 0.830 27 L CB 1.173 43.097 42.059 -0.225 0.000 0.996 27 L HN 0.395 8.480 8.230 -0.074 0.101 0.467 28 D N -4.084 116.332 120.400 0.027 0.000 2.639 28 D HA 0.074 4.747 4.640 0.054 0.000 0.271 28 D C 0.327 176.639 176.300 0.020 0.000 1.254 28 D CA -0.309 53.722 54.000 0.053 0.000 0.810 28 D CB 2.444 43.312 40.800 0.113 0.000 1.351 28 D HN -0.471 7.889 8.370 -0.016 0.000 0.427 29 E N 0.611 120.823 120.200 0.019 0.000 2.273 29 E HA -0.202 4.147 4.350 -0.002 0.000 0.198 29 E C 0.237 176.838 176.600 0.002 0.000 1.002 29 E CA 2.511 58.915 56.400 0.006 0.000 0.828 29 E CB -0.076 29.628 29.700 0.007 0.000 0.747 29 E HN 0.430 8.805 8.360 0.026 0.000 0.491 30 E N -3.805 116.404 120.200 0.015 0.000 2.603 30 E HA 0.248 4.598 4.350 -0.000 0.000 0.211 30 E C -1.427 175.179 176.600 0.010 0.000 0.995 30 E CA -0.695 55.713 56.400 0.014 0.000 0.990 30 E CB 1.637 31.353 29.700 0.027 0.000 1.036 30 E HN -0.427 8.232 8.360 0.031 -0.280 0.475 31 T N 0.165 114.712 114.554 -0.012 0.000 3.032 31 T HA 0.326 4.629 4.350 -0.079 0.000 0.312 31 T C -2.302 172.326 174.700 -0.120 0.000 1.078 31 T CA -0.268 61.782 62.100 -0.082 0.000 1.028 31 T CB 3.248 72.040 68.868 -0.126 0.000 1.091 31 T HN -0.380 7.729 8.240 -0.007 0.127 0.457 32 Q N 6.677 126.402 119.800 -0.126 0.000 2.295 32 Q HA 0.672 5.108 4.340 -0.080 -0.144 0.268 32 Q C -2.603 173.363 176.000 -0.058 0.000 1.010 32 Q CA -0.652 55.098 55.803 -0.088 0.000 0.856 32 Q CB 4.918 33.603 28.738 -0.089 0.000 1.349 32 Q HN -0.052 8.143 8.270 -0.125 0.000 0.412 33 G N 2.030 110.828 108.800 -0.003 0.000 2.949 33 G HA2 0.860 4.899 3.960 0.066 0.000 0.285 33 G HA3 0.860 4.840 3.960 -0.007 -0.024 0.285 33 G C -3.633 171.374 174.900 0.178 0.000 1.395 33 G CA -1.113 44.019 45.100 0.054 0.000 0.901 33 G HN 0.733 9.026 8.290 0.005 0.000 0.519 34 L N -0.081 121.247 121.223 0.175 0.000 2.427 34 L HA 0.711 5.280 4.340 0.090 -0.174 0.264 34 L C -1.409 175.560 176.870 0.165 0.000 0.989 34 L CA -1.031 53.894 54.840 0.141 0.000 0.865 34 L CB 3.289 45.422 42.059 0.124 0.000 1.209 34 L HN 0.531 8.854 8.230 0.154 0.000 0.430 35 V N 9.696 129.651 119.914 0.068 0.000 2.450 35 V HA -0.057 4.262 4.120 0.118 -0.128 0.281 35 V C -0.217 175.929 176.094 0.087 0.000 1.019 35 V CA 0.413 62.758 62.300 0.076 0.000 1.062 35 V CB -0.522 31.303 31.823 0.004 0.000 0.979 35 V HN 0.711 8.908 8.190 0.012 0.000 0.477 36 H N 8.343 127.386 119.070 -0.046 0.000 2.707 36 H HA 0.072 4.733 4.556 -0.017 -0.115 0.359 36 H C 1.574 176.865 175.328 -0.061 0.000 1.113 36 H CA 0.234 56.263 56.048 -0.031 0.000 1.422 36 H CB 0.281 30.041 29.762 -0.004 0.000 1.443 36 H HN -0.256 8.242 8.280 0.363 0.000 0.591 37 I N 4.411 124.993 120.570 0.021 0.000 2.264 37 I HA -0.394 3.728 4.170 -0.081 0.000 0.248 37 I C 1.201 177.292 176.117 -0.043 0.000 1.111 37 I CA 3.434 64.706 61.300 -0.047 0.000 1.382 37 I CB 0.083 38.042 38.000 -0.068 0.000 1.060 37 I HN 0.220 8.339 8.210 0.005 0.094 0.418 38 S N -2.574 113.130 115.700 0.007 0.000 2.547 38 S HA -0.216 4.236 4.470 -0.029 0.000 0.235 38 S C 0.065 174.650 174.600 -0.026 0.000 0.980 38 S CA 2.287 60.483 58.200 -0.006 0.000 0.941 38 S CB -0.540 62.675 63.200 0.025 0.000 0.763 38 S HN 0.268 8.603 8.310 0.053 0.006 0.532 39 E N -2.939 117.245 120.200 -0.026 0.000 2.601 39 E HA 0.281 4.588 4.350 -0.071 0.000 0.219 39 E C 0.105 176.658 176.600 -0.079 0.000 0.964 39 E CA -0.817 55.553 56.400 -0.051 0.000 1.050 39 E CB 0.828 30.512 29.700 -0.027 0.000 1.068 39 E HN -0.227 7.917 8.360 0.001 0.217 0.496 40 V N 0.083 119.942 119.914 -0.091 0.000 2.453 40 V HA -0.291 3.787 4.120 -0.071 0.000 0.247 40 V C 0.004 176.011 176.094 -0.146 0.000 1.048 40 V CA 3.561 65.800 62.300 -0.102 0.000 1.049 40 V CB 0.773 32.533 31.823 -0.105 0.000 0.672 40 V HN -0.376 7.637 8.190 -0.083 0.127 0.457 41 T N -5.441 108.989 114.554 -0.207 0.000 2.853 41 T HA 0.168 4.333 4.350 -0.308 0.000 0.311 41 T C -0.834 173.738 174.700 -0.213 0.000 1.307 41 T CA -1.156 60.801 62.100 -0.238 0.000 1.019 41 T CB 2.662 71.413 68.868 -0.195 0.000 1.264 41 T HN -0.876 7.247 8.240 -0.194 0.000 0.497 42 H N 1.444 120.511 119.070 -0.005 0.000 2.456 42 H HA -0.129 4.428 4.556 0.001 0.000 0.296 42 H C 0.458 175.791 175.328 0.009 0.000 1.079 42 H CA 2.698 58.750 56.048 0.006 0.000 1.322 42 H CB 0.420 30.195 29.762 0.021 0.000 1.388 42 H HN 0.461 8.609 8.280 -0.220 0.000 0.538 43 G N -4.377 104.490 108.800 0.113 0.000 2.349 43 G HA2 -0.071 3.922 3.960 0.056 0.000 0.294 43 G HA3 -0.071 3.968 3.960 0.132 0.000 0.294 43 G C -1.748 173.241 174.900 0.149 0.000 1.380 43 G CA -0.264 44.898 45.100 0.104 0.000 0.811 43 G HN -0.704 7.616 8.290 0.096 0.028 0.519 44 F N -1.282 118.658 119.950 -0.018 0.000 3.048 44 F HA -0.270 4.257 4.527 0.000 0.000 0.269 44 F C -1.154 174.618 175.800 -0.046 0.000 0.960 44 F CA -0.272 57.727 58.000 -0.002 0.000 0.909 44 F CB 0.031 39.054 39.000 0.040 0.000 0.837 44 F HN 0.087 8.513 8.300 0.210 0.000 0.768 45 V N 0.386 120.147 119.914 -0.255 0.000 2.159 45 V HA -0.267 3.338 4.120 -0.859 0.000 0.296 45 V C -0.247 175.665 176.094 -0.302 0.000 1.762 45 V CA 0.235 62.258 62.300 -0.463 0.000 1.708 45 V CB -2.388 29.191 31.823 -0.407 0.000 1.484 45 V HN -0.150 7.936 8.190 -0.139 0.020 0.512 46 K N 2.032 122.204 120.400 -0.380 0.000 2.113 46 K HA -0.290 3.821 4.320 -0.348 0.000 0.208 46 K C -0.034 176.467 176.600 -0.165 0.000 1.047 46 K CA 2.223 58.285 56.287 -0.377 0.000 0.928 46 K CB 0.167 32.287 32.500 -0.635 0.000 0.716 46 K HN -0.114 7.748 8.250 -0.517 0.078 0.446 47 D N -3.695 116.670 120.400 -0.058 0.000 2.837 47 D HA 0.032 4.641 4.640 -0.053 0.000 0.220 47 D C -1.076 175.269 176.300 0.076 0.000 1.236 47 D CA -0.901 53.086 54.000 -0.022 0.000 0.838 47 D CB 2.274 43.052 40.800 -0.037 0.000 1.647 47 D HN -0.882 7.501 8.370 0.035 0.008 0.486 48 I N 5.872 126.450 120.570 0.013 0.000 2.394 48 I HA -0.330 3.892 4.170 0.086 0.000 0.251 48 I C 0.329 176.473 176.117 0.045 0.000 1.136 48 I CA 2.288 63.605 61.300 0.027 0.000 1.425 48 I CB 0.553 38.508 38.000 -0.075 0.000 1.079 48 I HN 0.482 8.668 8.210 -0.039 0.000 0.425 49 N N -1.183 117.515 118.700 -0.004 0.000 2.453 49 N HA -0.251 4.659 4.740 -0.025 -0.185 0.183 49 N C 0.816 176.294 175.510 -0.053 0.000 1.041 49 N CA 1.968 55.002 53.050 -0.027 0.000 0.900 49 N CB 0.005 38.470 38.487 -0.037 0.000 0.961 49 N HN -0.111 8.553 8.380 -0.018 -0.295 0.443 50 E N -2.543 117.606 120.200 -0.085 0.000 2.511 50 E HA -0.060 4.168 4.350 -0.203 0.000 0.196 50 E C 0.259 176.556 176.600 -0.505 0.000 1.066 50 E CA 0.995 57.227 56.400 -0.279 0.000 0.871 50 E CB -0.132 29.362 29.700 -0.343 0.000 0.863 50 E HN -0.353 7.969 8.360 -0.016 0.029 0.520 51 H N -5.059 113.987 119.070 -0.039 0.000 3.583 51 H HA 0.130 4.675 4.556 -0.018 0.000 0.251 51 H C -0.679 174.629 175.328 -0.033 0.000 1.060 51 H CA 0.820 56.848 56.048 -0.033 0.000 1.159 51 H CB 3.037 32.773 29.762 -0.043 0.000 1.496 51 H HN -0.220 7.872 8.280 0.017 0.198 0.540 52 L N -3.174 118.082 121.223 0.054 0.000 2.403 52 L HA 0.371 4.721 4.340 0.017 0.000 0.253 52 L C -2.272 174.595 176.870 -0.006 0.000 1.045 52 L CA -0.763 54.087 54.840 0.017 0.000 0.845 52 L CB 4.068 46.130 42.059 0.004 0.000 1.447 52 L HN -0.166 8.090 8.230 0.044 0.000 0.411 53 S N -0.102 115.594 115.700 -0.007 0.000 2.619 53 S HA 0.272 4.733 4.470 -0.016 0.000 0.280 53 S C -1.447 173.150 174.600 -0.005 0.000 1.150 53 S CA -1.145 57.049 58.200 -0.010 0.000 0.978 53 S CB 2.530 65.726 63.200 -0.007 0.000 1.041 53 S HN 0.106 8.415 8.310 -0.002 0.000 0.485 54 V N 4.288 124.198 119.914 -0.007 0.000 2.872 54 V HA -0.307 3.818 4.120 0.008 0.000 0.307 54 V C 0.930 177.027 176.094 0.006 0.000 1.072 54 V CA 1.302 63.603 62.300 0.002 0.000 1.148 54 V CB 0.539 32.364 31.823 0.002 0.000 0.954 54 V HN 0.272 8.454 8.190 -0.013 0.000 0.490 55 G N 6.346 115.153 108.800 0.012 0.000 2.221 55 G HA2 -0.484 3.484 3.960 0.013 0.000 0.265 55 G HA3 -0.484 3.481 3.960 0.008 0.000 0.265 55 G C -1.513 173.393 174.900 0.011 0.000 1.041 55 G CA 0.215 45.321 45.100 0.011 0.000 0.807 55 G HN 0.338 8.534 8.290 0.017 0.105 0.502 56 D N -1.671 118.737 120.400 0.013 0.000 2.490 56 D HA 0.157 4.805 4.640 0.014 0.000 0.232 56 D C -2.256 174.056 176.300 0.020 0.000 1.053 56 D CA -1.711 52.297 54.000 0.014 0.000 0.914 56 D CB 2.665 43.471 40.800 0.011 0.000 1.431 56 D HN -0.467 7.889 8.370 0.014 0.023 0.483 57 E N 1.951 122.164 120.200 0.022 0.000 2.249 57 E HA 0.520 5.056 4.350 0.032 -0.167 0.280 57 E C -0.736 175.882 176.600 0.031 0.000 1.016 57 E CA -0.841 55.576 56.400 0.029 0.000 0.830 57 E CB 1.354 31.072 29.700 0.031 0.000 1.081 57 E HN 0.098 8.470 8.360 0.020 0.000 0.395 58 V N -0.157 119.780 119.914 0.037 0.000 2.971 58 V HA 0.501 4.640 4.120 0.033 0.000 0.309 58 V C -2.127 173.998 176.094 0.050 0.000 1.130 58 V CA -2.253 60.069 62.300 0.037 0.000 0.964 58 V CB 4.345 36.186 31.823 0.030 0.000 1.029 58 V HN 0.770 8.986 8.190 0.043 0.000 0.427 59 Q N 4.064 123.893 119.800 0.048 0.000 2.290 59 Q HA 0.585 5.115 4.340 0.083 -0.140 0.259 59 Q C -0.803 175.230 176.000 0.055 0.000 0.941 59 Q CA -0.771 55.068 55.803 0.060 0.000 0.912 59 Q CB 1.950 30.716 28.738 0.047 0.000 1.244 59 Q HN 0.214 8.507 8.270 0.039 0.000 0.441 60 V N 1.065 121.025 119.914 0.076 0.000 2.769 60 V HA 0.924 5.235 4.120 0.042 -0.165 0.312 60 V C -2.206 173.937 176.094 0.082 0.000 1.061 60 V CA -3.102 59.237 62.300 0.066 0.000 0.931 60 V CB 3.430 35.290 31.823 0.061 0.000 1.010 60 V HN 1.109 9.364 8.190 0.110 0.000 0.433 61 K N 3.066 123.500 120.400 0.057 0.000 2.183 61 K HA 0.460 4.981 4.320 0.086 -0.149 0.274 61 K C -0.353 176.288 176.600 0.069 0.000 1.009 61 K CA -1.766 54.559 56.287 0.065 0.000 0.888 61 K CB 2.334 34.855 32.500 0.035 0.000 1.078 61 K HN 0.162 8.434 8.250 0.037 0.000 0.459 62 V N 6.763 126.743 119.914 0.109 0.000 2.450 62 V HA -0.288 3.863 4.120 0.052 0.000 0.281 62 V C 0.054 176.178 176.094 0.051 0.000 1.019 62 V CA 2.005 64.359 62.300 0.091 0.000 1.062 62 V CB -0.783 31.146 31.823 0.176 0.000 0.979 62 V HN 0.679 8.858 8.190 0.157 0.105 0.477 63 L N 9.418 130.648 121.223 0.012 0.000 2.221 63 L HA 0.134 4.472 4.340 -0.004 0.000 0.202 63 L C -0.179 176.685 176.870 -0.010 0.000 1.074 63 L CA 1.252 56.083 54.840 -0.015 0.000 0.795 63 L CB 0.632 42.649 42.059 -0.070 0.000 0.960 63 L HN 0.789 8.920 8.230 0.001 0.099 0.458 64 A N -3.935 118.881 122.820 -0.006 0.000 2.604 64 A HA 0.259 4.588 4.320 0.015 0.000 0.295 64 A C -2.470 175.124 177.584 0.017 0.000 1.067 64 A CA -0.249 51.790 52.037 0.004 0.000 0.683 64 A CB 3.122 22.113 19.000 -0.015 0.000 1.281 64 A HN -0.671 7.475 8.150 -0.007 0.000 0.407 65 V N -0.118 119.813 119.914 0.028 0.000 2.769 65 V HA 0.404 4.648 4.120 0.014 -0.115 0.312 65 V C -1.000 175.111 176.094 0.029 0.000 1.061 65 V CA -0.879 61.438 62.300 0.030 0.000 0.931 65 V CB 3.299 35.156 31.823 0.057 0.000 1.010 65 V HN 0.188 8.396 8.190 0.030 0.000 0.433 66 D N 5.769 126.184 120.400 0.025 0.000 2.443 66 D HA 0.225 4.880 4.640 0.025 0.000 0.281 66 D C 0.177 176.489 176.300 0.021 0.000 1.210 66 D CA -1.231 52.784 54.000 0.025 0.000 0.875 66 D CB 0.705 41.523 40.800 0.030 0.000 1.125 66 D HN 0.483 8.863 8.370 0.017 0.000 0.503 67 E N 4.615 124.829 120.200 0.024 0.000 2.273 67 E HA -0.382 4.171 4.350 0.026 -0.187 0.198 67 E C 0.725 177.335 176.600 0.017 0.000 1.002 67 E CA 2.602 59.016 56.400 0.024 0.000 0.828 67 E CB 0.096 29.813 29.700 0.027 0.000 0.747 67 E HN 0.416 8.792 8.360 0.027 0.000 0.491 68 E N -2.601 117.607 120.200 0.015 0.000 2.160 68 E HA -0.244 4.112 4.350 0.010 0.000 0.195 68 E C 1.460 178.064 176.600 0.007 0.000 0.991 68 E CA 2.225 58.631 56.400 0.011 0.000 0.810 68 E CB -0.141 29.566 29.700 0.011 0.000 0.742 68 E HN 0.046 8.382 8.360 0.017 0.034 0.466 69 K N -5.684 114.720 120.400 0.007 0.000 2.477 69 K HA 0.260 4.579 4.320 -0.002 0.000 0.208 69 K C -0.243 176.354 176.600 -0.004 0.000 1.117 69 K CA -0.860 55.428 56.287 0.001 0.000 1.039 69 K CB 1.475 33.977 32.500 0.003 0.000 0.937 69 K HN -0.310 7.823 8.250 0.011 0.123 0.570 70 G N 0.474 109.275 108.800 0.001 0.000 2.225 70 G HA2 -0.449 3.663 3.960 0.006 0.000 0.267 70 G HA3 -0.449 3.506 3.960 -0.007 0.000 0.267 70 G C -0.533 174.352 174.900 -0.025 0.000 1.024 70 G CA 0.897 45.994 45.100 -0.005 0.000 0.784 70 G HN -0.099 8.074 8.290 0.008 0.122 0.507 71 K N -1.756 118.637 120.400 -0.010 0.000 2.090 71 K HA 0.857 5.388 4.320 -0.021 -0.224 0.250 71 K C -0.888 175.704 176.600 -0.013 0.000 1.004 71 K CA -2.397 53.887 56.287 -0.004 0.000 0.919 71 K CB 1.749 34.270 32.500 0.035 0.000 1.045 71 K HN -0.779 7.438 8.250 0.003 0.034 0.471 72 I N -0.653 119.911 120.570 -0.010 0.000 2.656 72 I HA 0.358 4.667 4.170 -0.009 -0.144 0.292 72 I C -1.189 174.955 176.117 0.045 0.000 1.144 72 I CA -0.986 60.300 61.300 -0.023 0.000 1.038 72 I CB 4.475 42.390 38.000 -0.141 0.000 1.244 72 I HN -0.142 8.075 8.210 0.013 0.000 0.420 73 S N 6.184 121.915 115.700 0.052 0.000 2.537 73 S HA 0.382 5.124 4.470 0.216 -0.143 0.275 73 S C -0.904 173.702 174.600 0.010 0.000 1.272 73 S CA 0.156 58.395 58.200 0.066 0.000 1.050 73 S CB 0.800 63.953 63.200 -0.079 0.000 0.961 73 S HN 0.406 8.623 8.310 0.024 0.108 0.496 74 L N 3.378 124.627 121.223 0.044 0.000 2.309 74 L HA 0.954 5.486 4.340 0.012 -0.184 0.261 74 L C -1.309 175.567 176.870 0.010 0.000 1.021 74 L CA -1.709 53.146 54.840 0.025 0.000 0.823 74 L CB 4.729 46.810 42.059 0.038 0.000 1.366 74 L HN 0.388 8.617 8.230 0.137 0.084 0.423 75 S N -2.443 113.259 115.700 0.003 0.000 2.570 75 S HA 0.397 4.950 4.470 -0.018 -0.094 0.286 75 S C -0.848 173.746 174.600 -0.010 0.000 1.099 75 S CA -1.924 56.267 58.200 -0.014 0.000 0.913 75 S CB 2.393 65.578 63.200 -0.025 0.000 1.085 75 S HN 0.141 8.459 8.310 0.013 0.000 0.480 76 I N 4.216 124.766 120.570 -0.033 0.000 4.433 76 I HA 0.562 4.724 4.170 -0.013 0.000 0.322 76 I C 1.384 177.454 176.117 -0.078 0.000 1.284 76 I CA -0.639 60.640 61.300 -0.035 0.000 1.269 76 I CB 1.933 39.917 38.000 -0.025 0.000 1.219 76 I HN 1.008 9.188 8.210 -0.051 0.000 0.436 77 R N 2.349 122.755 120.500 -0.155 0.000 2.105 77 R HA -0.295 3.820 4.340 -0.376 0.000 0.239 77 R C 1.977 178.181 176.300 -0.160 0.000 1.135 77 R CA 3.640 59.542 56.100 -0.330 0.000 0.967 77 R CB -0.922 29.049 30.300 -0.549 0.000 0.861 77 R HN 0.490 8.565 8.270 -0.140 0.111 0.442 78 A N -1.183 121.602 122.820 -0.059 0.000 1.883 78 A HA -0.240 4.107 4.320 0.045 0.000 0.217 78 A C 1.512 179.110 177.584 0.023 0.000 1.186 78 A CA 3.266 55.309 52.037 0.010 0.000 0.624 78 A CB -0.929 18.076 19.000 0.008 0.000 0.822 78 A HN -0.134 7.970 8.150 -0.068 0.005 0.444 79 T N -4.802 109.758 114.554 0.010 0.000 2.937 79 T HA -0.287 4.077 4.350 0.024 0.000 0.260 79 T C 2.388 177.105 174.700 0.028 0.000 1.051 79 T CA 2.751 64.863 62.100 0.020 0.000 1.141 79 T CB -0.312 68.568 68.868 0.020 0.000 0.879 79 T HN -0.824 7.325 8.240 -0.005 0.088 0.459 80 Q N 1.405 121.219 119.800 0.024 0.000 2.170 80 Q HA -0.300 4.065 4.340 0.042 0.000 0.203 80 Q C 1.157 177.207 176.000 0.084 0.000 0.976 80 Q CA 2.503 58.333 55.803 0.044 0.000 0.858 80 Q CB -0.191 28.567 28.738 0.032 0.000 0.907 80 Q HN 0.170 8.440 8.270 -0.000 0.000 0.433 81 A N -2.598 120.291 122.820 0.116 0.000 2.014 81 A HA -0.074 4.340 4.320 0.156 0.000 0.218 81 A C 0.015 177.645 177.584 0.077 0.000 1.163 81 A CA 0.615 52.737 52.037 0.143 0.000 0.652 81 A CB 0.382 19.511 19.000 0.215 0.000 0.808 81 A HN -0.647 7.545 8.150 0.092 0.013 0.449 82 A N 0.605 123.459 122.820 0.056 0.000 2.445 82 A HA 0.138 4.479 4.320 0.033 0.000 0.242 82 A C -1.715 175.886 177.584 0.029 0.000 1.075 82 A CA -1.761 50.297 52.037 0.036 0.000 0.777 82 A CB -0.863 18.153 19.000 0.025 0.000 1.013 82 A HN -0.637 7.398 8.150 0.056 0.148 0.493 83 P HA 0.092 4.524 4.420 0.020 0.000 0.275 83 P C -1.267 176.042 177.300 0.014 0.000 1.266 83 P CA -0.342 62.768 63.100 0.017 0.000 0.793 83 P CB 0.909 32.617 31.700 0.013 0.000 1.074 84 E N -3.177 117.030 120.200 0.012 0.000 2.458 84 E HA 0.124 4.478 4.350 0.006 0.000 0.278 84 E C -0.819 175.786 176.600 0.008 0.000 1.004 84 E CA -1.288 55.117 56.400 0.009 0.000 0.823 84 E CB 1.543 31.250 29.700 0.012 0.000 1.396 84 E HN -0.212 8.156 8.360 0.014 0.000 0.463 85 K N 0.031 120.434 120.400 0.006 0.000 2.453 85 K HA -0.163 4.160 4.320 0.005 0.000 0.280 85 K C 0.200 176.805 176.600 0.008 0.000 1.045 85 K CA 0.892 57.183 56.287 0.006 0.000 1.059 85 K CB 0.389 32.892 32.500 0.005 0.000 0.901 85 K HN 0.343 8.596 8.250 0.005 0.000 0.475 86 K N 7.091 127.495 120.400 0.008 0.000 2.737 86 K HA -0.001 4.325 4.320 0.011 0.000 0.251 86 K C -1.134 175.472 176.600 0.009 0.000 1.280 86 K CA 0.222 56.515 56.287 0.010 0.000 1.219 86 K CB -0.579 31.927 32.500 0.009 0.000 1.587 86 K HN 0.321 8.575 8.250 0.007 0.000 0.279 87 E N 0.563 120.768 120.200 0.009 0.000 2.393 87 E HA 0.241 4.596 4.350 0.008 0.000 0.273 87 E C -1.428 175.178 176.600 0.010 0.000 0.918 87 E CA -1.668 54.737 56.400 0.008 0.000 0.773 87 E CB 2.746 32.450 29.700 0.007 0.000 1.275 87 E HN -0.380 7.909 8.360 0.010 0.077 0.451 88 S N 2.881 118.587 115.700 0.010 0.000 2.563 88 S HA -0.031 4.447 4.470 0.012 0.000 0.284 88 S C -0.815 173.792 174.600 0.011 0.000 1.331 88 S CA 1.513 59.720 58.200 0.011 0.000 1.047 88 S CB 0.451 63.657 63.200 0.010 0.000 0.859 88 S HN 0.115 8.431 8.310 0.009 0.000 0.514 89 K N 2.208 122.615 120.400 0.013 0.000 2.512 89 K HA 0.248 4.576 4.320 0.013 0.000 0.263 89 K C -1.311 175.297 176.600 0.014 0.000 0.966 89 K CA -2.739 53.557 56.287 0.014 0.000 0.851 89 K CB 0.943 33.452 32.500 0.015 0.000 1.395 89 K HN -0.043 8.215 8.250 0.014 0.000 0.440 90 P HA -0.226 4.201 4.420 0.013 0.000 0.218 90 P C 0.119 177.428 177.300 0.014 0.000 1.146 90 P CA 2.271 65.380 63.100 0.014 0.000 0.820 90 P CB 0.243 31.951 31.700 0.014 0.000 0.778 91 R N -6.176 114.334 120.500 0.015 0.000 2.404 91 R HA 0.179 4.528 4.340 0.015 0.000 0.237 91 R C 1.725 178.035 176.300 0.017 0.000 0.907 91 R CA -0.837 55.272 56.100 0.016 0.000 1.063 91 R CB -0.452 29.858 30.300 0.016 0.000 1.134 91 R HN 0.250 8.502 8.270 0.016 0.027 0.529 92 K N 1.697 122.107 120.400 0.017 0.000 2.152 92 K HA -0.185 4.146 4.320 0.019 0.000 0.206 92 K C -0.889 175.722 176.600 0.019 0.000 1.048 92 K CA 3.067 59.365 56.287 0.018 0.000 0.933 92 K CB -1.914 30.596 32.500 0.018 0.000 0.721 92 K HN -0.369 7.790 8.250 0.016 0.101 0.447 93 P HA -0.075 4.357 4.420 0.021 0.000 0.223 93 P C -1.101 176.212 177.300 0.021 0.000 1.144 93 P CA 0.373 63.484 63.100 0.019 0.000 0.783 93 P CB -0.226 31.484 31.700 0.016 0.000 0.771 94 K N -3.078 117.333 120.400 0.019 0.000 3.278 94 K HA -0.478 3.851 4.320 0.016 0.000 0.270 94 K C 0.639 177.249 176.600 0.017 0.000 0.955 94 K CA 0.229 56.527 56.287 0.018 0.000 0.723 94 K CB -1.831 30.681 32.500 0.020 0.000 1.382 94 K HN -0.217 7.857 8.250 0.018 0.188 0.461 95 A N -2.474 120.355 122.820 0.016 0.000 2.131 95 A HA -0.278 4.051 4.320 0.016 0.000 0.220 95 A C 0.335 177.927 177.584 0.013 0.000 1.158 95 A CA 2.132 54.177 52.037 0.014 0.000 0.665 95 A CB -0.465 18.543 19.000 0.013 0.000 0.795 95 A HN 0.420 8.579 8.150 0.015 0.000 0.460 96 A N -2.878 119.949 122.820 0.011 0.000 2.125 96 A HA -0.150 4.174 4.320 0.008 0.000 0.219 96 A C 0.967 178.556 177.584 0.009 0.000 1.156 96 A CA 0.612 52.654 52.037 0.009 0.000 0.671 96 A CB -0.249 18.755 19.000 0.007 0.000 0.794 96 A HN -0.121 7.994 8.150 0.012 0.042 0.459 97 Q N -2.017 117.790 119.800 0.012 0.000 2.428 97 Q HA -0.191 4.155 4.340 0.009 0.000 0.276 97 Q C -0.004 176.004 176.000 0.013 0.000 1.059 97 Q CA 0.380 56.191 55.803 0.013 0.000 0.923 97 Q CB 0.794 29.544 28.738 0.020 0.000 1.283 97 Q HN -0.385 7.742 8.270 0.014 0.151 0.447 98 V N -4.753 115.168 119.914 0.012 0.000 3.337 98 V HA 0.284 4.412 4.120 0.013 0.000 0.307 98 V C -0.604 175.499 176.094 0.014 0.000 1.505 98 V CA -0.143 62.164 62.300 0.012 0.000 1.072 98 V CB 0.528 32.355 31.823 0.008 0.000 0.929 98 V HN 0.086 8.282 8.190 0.010 0.000 0.455 99 S N -0.047 115.663 115.700 0.017 0.000 2.607 99 S HA 0.122 4.606 4.470 0.022 0.000 0.273 99 S C -1.437 173.183 174.600 0.032 0.000 1.148 99 S CA -0.825 57.387 58.200 0.019 0.000 0.833 99 S CB 1.919 65.123 63.200 0.008 0.000 1.130 99 S HN -0.786 7.534 8.310 0.017 0.000 0.470 100 E N 1.298 121.526 120.200 0.047 0.000 2.415 100 E HA -0.112 4.302 4.350 0.108 0.000 0.262 100 E C 0.349 176.981 176.600 0.053 0.000 1.038 100 E CA 0.442 56.895 56.400 0.088 0.000 0.921 100 E CB 0.501 30.275 29.700 0.123 0.000 0.950 100 E HN 0.193 8.578 8.360 0.042 0.000 0.438 101 E N 2.418 122.681 120.200 0.105 0.000 2.526 101 E HA -0.135 4.201 4.350 -0.025 0.000 0.198 101 E C -0.970 175.430 176.600 -0.333 0.000 1.091 101 E CA 0.166 56.568 56.400 0.003 0.000 0.880 101 E CB -0.566 29.222 29.700 0.147 0.000 0.873 101 E HN 0.311 8.798 8.360 0.211 0.000 0.527 102 A N -1.307 121.231 122.820 -0.470 0.000 2.540 102 A HA -0.179 3.142 4.320 -1.877 -0.127 0.239 102 A C 0.852 178.153 177.584 -0.472 0.000 1.061 102 A CA 0.694 52.237 52.037 -0.822 0.000 0.758 102 A CB 0.305 19.100 19.000 -0.342 0.000 0.991 102 A HN -0.408 7.527 8.150 -0.154 0.122 0.502 103 S N 2.237 117.649 115.700 -0.479 0.000 2.481 103 S HA -0.160 4.192 4.470 -0.197 0.000 0.231 103 S C -0.152 174.358 174.600 -0.150 0.000 0.996 103 S CA 1.516 59.570 58.200 -0.243 0.000 0.942 103 S CB 0.363 63.445 63.200 -0.196 0.000 0.768 103 S HN 0.513 8.400 8.310 -0.706 0.000 0.520 104 T N -3.615 110.853 114.554 -0.143 0.000 2.883 104 T HA 0.367 4.686 4.350 -0.052 0.000 0.301 104 T C -2.285 172.388 174.700 -0.046 0.000 1.158 104 T CA -3.359 58.700 62.100 -0.068 0.000 1.007 104 T CB 1.065 69.909 68.868 -0.039 0.000 1.186 104 T HN -0.850 7.211 8.240 -0.208 0.054 0.499 105 P HA -0.014 4.407 4.420 0.001 0.000 0.226 105 P C 0.404 177.718 177.300 0.025 0.000 1.161 105 P CA 1.262 64.366 63.100 0.008 0.000 0.804 105 P CB 0.534 32.245 31.700 0.018 0.000 0.829 106 Q N -1.727 118.092 119.800 0.031 0.000 2.435 106 Q HA -0.002 4.363 4.340 0.042 0.000 0.207 106 Q C -0.688 175.336 176.000 0.040 0.000 0.956 106 Q CA 0.803 56.631 55.803 0.041 0.000 0.917 106 Q CB 0.406 29.177 28.738 0.054 0.000 0.997 106 Q HN 0.166 8.452 8.270 0.026 0.000 0.497 107 G N -5.418 103.409 108.800 0.044 0.000 2.328 107 G HA2 -0.070 3.943 3.960 0.089 0.000 0.295 107 G HA3 -0.070 3.934 3.960 0.075 0.000 0.295 107 G C -2.037 172.918 174.900 0.092 0.000 1.413 107 G CA -0.633 44.513 45.100 0.076 0.000 0.817 107 G HN -1.071 7.175 8.290 0.028 0.061 0.546 108 F N -1.093 118.861 119.950 0.008 0.000 2.171 108 F HA -0.276 4.256 4.527 0.008 0.000 0.300 108 F C -1.566 174.239 175.800 0.009 0.000 1.090 108 F CA 2.625 60.630 58.000 0.008 0.000 1.293 108 F CB 1.160 40.163 39.000 0.006 0.000 1.013 108 F HN 0.031 8.497 8.300 0.276 0.000 0.486 109 N N -4.994 113.748 118.700 0.070 0.000 2.503 109 N HA 0.159 4.844 4.740 -0.091 0.000 0.287 109 N C -0.991 174.538 175.510 0.032 0.000 1.096 109 N CA -0.086 52.960 53.050 -0.006 0.000 0.936 109 N CB 1.403 39.912 38.487 0.037 0.000 1.570 109 N HN -0.526 7.956 8.380 0.170 0.000 0.504 110 T N 4.881 119.440 114.554 0.009 0.000 3.541 110 T HA 0.173 4.542 4.350 0.032 0.000 0.309 110 T C 0.125 174.835 174.700 0.017 0.000 0.973 110 T CA -1.390 60.724 62.100 0.023 0.000 0.993 110 T CB 0.444 69.329 68.868 0.029 0.000 1.206 110 T HN -0.034 8.197 8.240 -0.016 0.000 0.489 111 L N -0.417 120.811 121.223 0.008 0.000 2.559 111 L HA -0.078 4.264 4.340 0.004 0.000 0.282 111 L C -0.560 176.318 176.870 0.014 0.000 1.232 111 L CA 1.132 55.976 54.840 0.006 0.000 0.885 111 L CB -0.001 42.058 42.059 -0.000 0.000 1.131 111 L HN -0.734 7.706 8.230 0.003 -0.208 0.498 112 K N 2.524 122.932 120.400 0.014 0.000 2.672 112 K HA 0.062 4.392 4.320 0.017 0.000 0.295 112 K C -2.247 174.362 176.600 0.015 0.000 1.042 112 K CA -0.751 55.547 56.287 0.019 0.000 0.869 112 K CB 1.808 34.325 32.500 0.029 0.000 1.541 112 K HN -0.109 8.147 8.250 0.011 0.000 0.396 113 D N -0.971 119.439 120.400 0.016 0.000 2.135 113 D HA 0.044 4.689 4.640 0.008 0.000 0.318 113 D C 1.203 177.511 176.300 0.013 0.000 1.109 113 D CA 0.825 54.831 54.000 0.011 0.000 0.952 113 D CB 0.619 41.423 40.800 0.006 0.000 1.816 113 D HN 0.058 8.439 8.370 0.019 0.000 0.528 114 K N -0.000 120.411 120.400 0.018 0.000 2.280 114 K HA -0.109 4.221 4.320 0.015 0.000 0.202 114 K C 0.556 177.176 176.600 0.033 0.000 1.047 114 K CA 1.710 58.010 56.287 0.022 0.000 0.942 114 K CB 0.191 32.705 32.500 0.023 0.000 0.739 114 K HN 0.003 8.264 8.250 0.018 0.000 0.457 115 L N -1.484 119.766 121.223 0.045 0.000 3.193 115 L HA 0.194 4.575 4.340 0.069 0.000 0.305 115 L C -2.118 174.794 176.870 0.070 0.000 1.299 115 L CA -0.921 53.963 54.840 0.074 0.000 0.904 115 L CB -0.119 42.002 42.059 0.104 0.000 1.331 115 L HN -0.700 7.524 8.230 0.040 0.030 0.588 116 E N 1.939 122.159 120.200 0.033 0.000 2.323 116 E HA -0.060 4.312 4.350 0.037 0.000 0.313 116 E C -1.204 175.391 176.600 -0.008 0.000 1.236 116 E CA 0.115 56.527 56.400 0.019 0.000 1.333 116 E CB -1.026 28.677 29.700 0.005 0.000 1.138 116 E HN -0.278 7.993 8.360 0.022 0.102 0.492 117 E N 2.291 122.497 120.200 0.010 0.000 2.433 117 E HA 0.147 4.407 4.350 -0.150 0.000 0.278 117 E C -1.979 174.650 176.600 0.049 0.000 0.976 117 E CA -1.091 55.244 56.400 -0.109 0.000 0.793 117 E CB 1.139 30.690 29.700 -0.250 0.000 1.311 117 E HN -0.419 7.920 8.360 0.082 0.070 0.460 118 W N -0.309 120.991 121.300 -0.001 0.000 3.078 118 W HA -0.330 4.330 4.660 -0.001 0.000 0.170 118 W C -0.763 175.755 176.519 -0.002 0.000 0.629 118 W CA 0.709 58.054 57.345 -0.001 0.000 0.459 118 W CB -0.638 28.823 29.460 0.001 0.000 2.858 118 W HN -0.204 7.729 8.180 -0.411 0.000 0.416 119 I N -2.438 118.295 120.570 0.271 0.000 5.139 119 I HA 0.118 4.354 4.170 0.110 0.000 0.334 119 I C -1.082 175.101 176.117 0.110 0.000 1.217 119 I CA 0.860 62.243 61.300 0.139 0.000 1.448 119 I CB 1.387 39.444 38.000 0.095 0.000 1.538 119 I HN -0.191 8.236 8.210 0.360 0.000 0.527 120 E N -1.233 119.039 120.200 0.119 0.000 2.810 120 E HA 0.179 4.557 4.350 0.047 0.000 0.214 120 E C -1.051 175.559 176.600 0.017 0.000 0.980 120 E CA -0.444 55.993 56.400 0.060 0.000 1.159 120 E CB 0.936 30.667 29.700 0.052 0.000 1.047 120 E HN -0.191 8.274 8.360 0.174 0.000 0.484 121 M N -0.494 119.110 119.600 0.007 0.000 2.618 121 M HA 0.195 4.588 4.480 -0.145 0.000 0.281 121 M C -2.370 173.838 176.300 -0.152 0.000 1.267 121 M CA -0.693 54.513 55.300 -0.158 0.000 0.845 121 M CB 3.053 35.407 32.600 -0.409 0.000 1.732 121 M HN -0.615 7.734 8.290 0.098 0.000 0.461 122 S N -1.562 114.005 115.700 -0.223 0.000 2.607 122 S HA 0.189 4.613 4.470 -0.078 0.000 0.273 122 S C -1.399 173.085 174.600 -0.193 0.000 1.148 122 S CA -0.929 57.187 58.200 -0.140 0.000 0.833 122 S CB 2.115 65.289 63.200 -0.043 0.000 1.130 122 S HN -0.124 8.035 8.310 -0.252 0.000 0.470 123 N N 1.581 120.222 118.700 -0.099 0.000 2.441 123 N HA -0.172 4.497 4.740 -0.119 0.000 0.251 123 N C 0.316 175.788 175.510 -0.063 0.000 1.242 123 N CA 0.322 53.327 53.050 -0.075 0.000 0.898 123 N CB 0.601 39.086 38.487 -0.004 0.000 1.100 123 N HN 0.176 8.541 8.380 -0.026 0.000 0.443 124 R N 2.367 122.830 120.500 -0.062 0.000 2.774 124 R HA -0.078 4.232 4.340 -0.049 0.000 0.269 124 R C -0.095 176.191 176.300 -0.024 0.000 1.068 124 R CA -0.561 55.512 56.100 -0.045 0.000 1.180 124 R CB 0.315 30.588 30.300 -0.044 0.000 1.077 124 R HN 0.269 8.497 8.270 -0.069 0.000 0.513 125 K N 0.895 121.284 120.400 -0.019 0.000 2.469 125 K HA -0.265 4.051 4.320 -0.006 0.000 0.274 125 K C 0.984 177.579 176.600 -0.008 0.000 0.983 125 K CA 0.655 56.936 56.287 -0.010 0.000 0.974 125 K CB 0.695 33.189 32.500 -0.009 0.000 0.913 125 K HN 0.022 8.259 8.250 -0.022 0.000 0.493 126 D N 3.909 124.308 120.400 -0.003 0.000 2.221 126 D HA -0.300 4.340 4.640 -0.000 0.000 0.204 126 D C 1.876 178.175 176.300 -0.003 0.000 0.982 126 D CA 2.899 56.898 54.000 -0.001 0.000 0.857 126 D CB -0.213 40.589 40.800 0.002 0.000 0.934 126 D HN 0.461 8.831 8.370 -0.001 0.000 0.475 127 L N -0.626 120.595 121.223 -0.004 0.000 2.351 127 L HA -0.263 4.075 4.340 -0.003 0.000 0.220 127 L C 1.116 177.982 176.870 -0.007 0.000 1.127 127 L CA 1.685 56.522 54.840 -0.005 0.000 0.786 127 L CB -0.663 41.393 42.059 -0.006 0.000 0.914 127 L HN -0.158 8.046 8.230 -0.004 0.024 0.443 128 I N -0.974 119.590 120.570 -0.009 0.000 2.264 128 I HA -0.420 3.743 4.170 -0.012 0.000 0.248 128 I C 0.048 176.161 176.117 -0.007 0.000 1.111 128 I CA 1.514 62.807 61.300 -0.011 0.000 1.382 128 I CB 0.165 38.156 38.000 -0.016 0.000 1.060 128 I HN -0.222 7.828 8.210 -0.010 0.155 0.418 129 K N 0.040 120.437 120.400 -0.004 0.000 2.401 129 K HA -0.128 4.191 4.320 -0.002 0.000 0.278 129 K C -1.130 175.468 176.600 -0.002 0.000 1.018 129 K CA 0.638 56.924 56.287 -0.002 0.000 0.981 129 K CB 0.399 32.900 32.500 0.001 0.000 0.933 129 K HN -0.237 7.894 8.250 -0.004 0.116 0.477 130 K N 0.000 120.399 120.400 -0.002 0.000 2.780 130 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 130 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 130 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 130 K HN 0.000 8.249 8.250 -0.001 0.000 0.543