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 1iww_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 1 K C 0.000 176.584 176.600 -0.027 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 2 V N 1.281 121.176 119.914 -0.032 0.000 2.333 2 V HA 0.352 4.734 4.120 0.136 -0.180 0.274 2 V C -0.535 175.589 176.094 0.050 0.000 1.028 2 V CA -0.530 61.808 62.300 0.063 0.000 0.851 2 V CB 0.362 32.216 31.823 0.052 0.000 1.000 2 V HN 0.331 8.484 8.190 -0.062 0.000 0.456 3 F N 8.859 128.813 119.950 0.007 0.000 2.459 3 F HA -0.157 4.463 4.527 -0.058 -0.128 0.346 3 F C 0.675 176.448 175.800 -0.045 0.000 1.128 3 F CA 0.917 58.883 58.000 -0.056 0.000 1.268 3 F CB 1.360 40.274 39.000 -0.143 0.000 1.161 3 F HN 0.037 8.629 8.300 0.485 0.000 0.583 4 E N 1.431 121.697 120.200 0.109 0.000 2.383 4 E HA 0.056 4.448 4.350 0.070 0.000 0.264 4 E C 0.698 177.255 176.600 -0.071 0.000 1.050 4 E CA -0.321 56.106 56.400 0.045 0.000 0.896 4 E CB 0.914 30.627 29.700 0.022 0.000 0.982 4 E HN -0.272 8.357 8.360 0.068 -0.228 0.424 5 R N 3.140 123.564 120.500 -0.125 0.000 2.132 5 R HA -0.389 3.563 4.340 -0.647 0.000 0.233 5 R C 1.562 177.756 176.300 -0.177 0.000 1.125 5 R CA 3.949 59.891 56.100 -0.264 0.000 0.914 5 R CB -0.226 30.057 30.300 -0.028 0.000 0.845 5 R HN 0.534 8.792 8.270 -0.019 0.000 0.431 6 c N -3.095 115.466 118.600 -0.065 0.000 2.425 6 c HA -0.114 4.432 4.570 -0.039 0.000 0.277 6 c C 2.538 176.612 174.090 -0.027 0.000 1.280 6 c CA 2.402 58.709 56.329 -0.036 0.000 1.744 6 c CB -2.304 40.200 42.510 -0.010 0.000 1.989 6 c HN -0.316 8.118 8.230 -0.040 -0.228 0.491 7 E N 0.811 121.010 120.200 -0.002 0.000 2.058 7 E HA -0.331 4.044 4.350 0.041 0.000 0.194 7 E C 1.970 178.607 176.600 0.061 0.000 0.997 7 E CA 2.504 58.939 56.400 0.058 0.000 0.801 7 E CB -0.692 29.066 29.700 0.097 0.000 0.746 7 E HN -0.545 8.045 8.360 -0.003 -0.232 0.450 8 L N -0.642 120.557 121.223 -0.039 0.000 2.046 8 L HA -0.314 3.752 4.340 -0.457 0.000 0.208 8 L C 1.530 178.252 176.870 -0.246 0.000 1.077 8 L CA 3.159 57.795 54.840 -0.340 0.000 0.747 8 L CB -0.672 41.005 42.059 -0.637 0.000 0.896 8 L HN -0.330 7.872 8.230 -0.047 0.000 0.432 9 A N -1.157 121.568 122.820 -0.160 0.000 1.883 9 A HA -0.373 3.902 4.320 -0.075 0.000 0.217 9 A C 2.240 179.793 177.584 -0.051 0.000 1.186 9 A CA 3.146 55.137 52.037 -0.078 0.000 0.624 9 A CB -0.738 18.247 19.000 -0.026 0.000 0.822 9 A HN -0.309 7.745 8.150 -0.162 0.000 0.444 10 R N -2.862 117.617 120.500 -0.036 0.000 2.092 10 R HA -0.311 4.023 4.340 -0.010 0.000 0.231 10 R C 2.546 178.831 176.300 -0.026 0.000 1.119 10 R CA 3.419 59.509 56.100 -0.017 0.000 0.970 10 R CB -0.059 30.240 30.300 -0.001 0.000 0.864 10 R HN -0.422 7.827 8.270 -0.035 0.000 0.440 11 T N 2.965 117.495 114.554 -0.040 0.000 2.708 11 T HA -0.305 4.039 4.350 -0.010 0.000 0.266 11 T C 1.729 176.373 174.700 -0.094 0.000 1.037 11 T CA 5.279 67.351 62.100 -0.046 0.000 1.146 11 T CB -0.370 68.476 68.868 -0.037 0.000 0.865 11 T HN -0.361 7.769 8.240 -0.045 0.083 0.435 12 L N -0.264 120.876 121.223 -0.138 0.000 2.093 12 L HA -0.387 3.849 4.340 -0.173 0.000 0.208 12 L C 1.341 178.151 176.870 -0.100 0.000 1.085 12 L CA 2.984 57.736 54.840 -0.147 0.000 0.755 12 L CB -0.555 41.416 42.059 -0.147 0.000 0.904 12 L HN -0.019 8.117 8.230 -0.156 0.000 0.435 13 K N -0.481 119.888 120.400 -0.050 0.000 2.026 13 K HA -0.347 3.969 4.320 -0.006 0.000 0.208 13 K C 2.915 179.502 176.600 -0.022 0.000 1.048 13 K CA 3.306 59.583 56.287 -0.017 0.000 0.929 13 K CB -0.306 32.196 32.500 0.004 0.000 0.713 13 K HN -0.434 7.787 8.250 -0.048 0.000 0.439 14 R N -1.399 119.085 120.500 -0.026 0.000 2.127 14 R HA -0.250 4.083 4.340 -0.012 0.000 0.238 14 R C 1.907 178.186 176.300 -0.036 0.000 1.134 14 R CA 2.657 58.744 56.100 -0.022 0.000 0.975 14 R CB -0.099 30.191 30.300 -0.016 0.000 0.865 14 R HN -0.434 7.820 8.270 -0.028 0.000 0.447 15 L N -3.694 117.491 121.223 -0.064 0.000 2.611 15 L HA 0.147 4.445 4.340 -0.071 0.000 0.229 15 L C -0.555 176.248 176.870 -0.112 0.000 1.137 15 L CA -0.384 54.401 54.840 -0.091 0.000 0.901 15 L CB -0.095 41.890 42.059 -0.123 0.000 1.098 15 L HN -0.615 7.430 8.230 -0.072 0.142 0.456 16 G N -1.367 107.391 108.800 -0.071 0.000 2.137 16 G HA2 -0.407 3.557 3.960 0.007 0.000 0.237 16 G HA3 -0.407 3.536 3.960 -0.028 0.000 0.237 16 G C 0.159 175.043 174.900 -0.028 0.000 1.002 16 G CA 0.698 45.780 45.100 -0.030 0.000 0.702 16 G HN -0.288 7.784 8.290 -0.055 0.185 0.515 17 M N -2.883 116.658 119.600 -0.099 0.000 2.506 17 M HA -0.109 4.272 4.480 -0.165 0.000 0.260 17 M C -0.468 175.942 176.300 0.184 0.000 1.104 17 M CA 0.517 55.728 55.300 -0.148 0.000 1.112 17 M CB -0.086 32.199 32.600 -0.524 0.000 1.401 17 M HN -0.653 7.571 8.290 -0.110 0.000 0.473 18 D N -1.299 119.192 120.400 0.151 0.000 2.349 18 D HA -0.177 4.614 4.640 0.252 0.000 0.266 18 D C 1.296 177.712 176.300 0.193 0.000 1.293 18 D CA 1.632 55.747 54.000 0.191 0.000 0.926 18 D CB -0.671 40.199 40.800 0.116 0.000 1.090 18 D HN -0.455 7.926 8.370 0.085 0.041 0.502 19 G N 5.471 114.406 108.800 0.226 0.000 2.143 19 G HA2 -0.417 3.654 3.960 0.112 0.000 0.249 19 G HA3 -0.417 3.608 3.960 0.108 0.000 0.249 19 G C -0.639 174.358 174.900 0.162 0.000 0.981 19 G CA -0.024 45.165 45.100 0.148 0.000 0.665 19 G HN 0.230 8.683 8.290 0.271 0.000 0.528 20 Y N 3.430 123.846 120.300 0.193 0.000 2.650 20 Y HA -0.318 4.294 4.550 0.104 0.000 0.331 20 Y C 0.692 176.674 175.900 0.138 0.000 1.165 20 Y CA 1.527 59.728 58.100 0.168 0.000 1.473 20 Y CB 0.540 39.118 38.460 0.195 0.000 1.224 20 Y HN -0.880 7.641 8.280 0.485 0.050 0.533 21 R N 5.163 125.337 120.500 -0.543 0.000 3.387 21 R HA -0.413 3.730 4.340 -0.328 0.000 0.254 21 R C -0.530 175.680 176.300 -0.150 0.000 1.006 21 R CA 1.036 56.928 56.100 -0.346 0.000 0.677 21 R CB -2.723 27.365 30.300 -0.353 0.000 1.063 21 R HN 0.705 8.513 8.270 -0.770 0.000 0.453 22 G N -5.746 102.996 108.800 -0.096 0.000 2.176 22 G HA2 -0.348 3.585 3.960 -0.046 0.000 0.253 22 G HA3 -0.348 3.564 3.960 -0.080 0.000 0.253 22 G C -0.477 174.384 174.900 -0.064 0.000 0.979 22 G CA -0.210 44.851 45.100 -0.066 0.000 0.641 22 G HN -0.145 8.065 8.290 -0.092 0.025 0.530 23 I N 3.043 123.578 120.570 -0.058 0.000 2.307 23 I HA 0.105 4.141 4.170 -0.224 0.000 0.289 23 I C -0.693 175.390 176.117 -0.057 0.000 1.021 23 I CA -1.316 59.868 61.300 -0.193 0.000 1.224 23 I CB 0.366 38.047 38.000 -0.533 0.000 1.376 23 I HN -0.469 7.579 8.210 0.007 0.166 0.470 24 S N 6.654 122.329 115.700 -0.042 0.000 2.576 24 S HA 0.012 4.542 4.470 0.101 0.000 0.272 24 S C 1.161 175.841 174.600 0.134 0.000 1.352 24 S CA -0.384 57.854 58.200 0.064 0.000 1.021 24 S CB 1.284 64.522 63.200 0.063 0.000 0.887 24 S HN 0.258 8.529 8.310 -0.064 0.000 0.542 25 L N 1.956 123.308 121.223 0.214 0.000 2.079 25 L HA -0.349 4.262 4.340 0.453 0.000 0.210 25 L C 1.909 178.916 176.870 0.229 0.000 1.081 25 L CA 3.554 58.562 54.840 0.281 0.000 0.752 25 L CB -0.464 41.703 42.059 0.180 0.000 0.896 25 L HN -0.161 8.353 8.230 0.176 -0.178 0.433 26 A N -3.089 119.834 122.820 0.171 0.000 1.972 26 A HA -0.394 4.052 4.320 0.211 0.000 0.219 26 A C 2.005 179.670 177.584 0.135 0.000 1.169 26 A CA 3.013 55.161 52.037 0.185 0.000 0.635 26 A CB -0.993 18.128 19.000 0.202 0.000 0.810 26 A HN 0.260 8.486 8.150 0.152 0.016 0.446 27 N N -1.161 117.594 118.700 0.092 0.000 2.166 27 N HA -0.278 4.563 4.740 0.169 0.000 0.186 27 N C 2.102 177.616 175.510 0.008 0.000 1.019 27 N CA 3.659 56.751 53.050 0.071 0.000 0.856 27 N CB -0.095 38.383 38.487 -0.016 0.000 0.993 27 N HN -0.686 7.740 8.380 0.077 0.000 0.426 28 W N -0.366 120.941 121.300 0.011 0.000 2.388 28 W HA -0.321 4.271 4.660 -0.113 0.000 0.294 28 W C 1.782 178.321 176.519 0.033 0.000 1.212 28 W CA 3.014 60.340 57.345 -0.031 0.000 1.271 28 W CB -0.209 29.231 29.460 -0.033 0.000 1.126 28 W HN -0.587 7.582 8.180 0.119 0.082 0.535 29 M N -1.147 118.598 119.600 0.241 0.000 2.086 29 M HA -0.413 4.172 4.480 0.175 0.000 0.261 29 M C 2.402 178.671 176.300 -0.053 0.000 1.067 29 M CA 2.719 58.099 55.300 0.135 0.000 1.116 29 M CB -1.153 31.537 32.600 0.150 0.000 1.348 29 M HN -0.020 8.420 8.290 0.249 0.000 0.407 30 c N 0.132 118.512 118.600 -0.366 0.000 2.413 30 c HA -0.324 3.560 4.570 -1.143 0.000 0.276 30 c C 1.928 176.000 174.090 -0.031 0.000 1.248 30 c CA 3.752 59.724 56.329 -0.595 0.000 1.742 30 c CB -1.741 40.486 42.510 -0.471 0.000 2.017 30 c HN -0.111 7.963 8.230 -0.260 0.000 0.481 31 L N 1.029 122.308 121.223 0.093 0.000 2.012 31 L HA -0.330 4.105 4.340 0.158 0.000 0.210 31 L C 1.406 178.336 176.870 0.100 0.000 1.073 31 L CA 3.434 58.339 54.840 0.109 0.000 0.748 31 L CB -0.267 41.755 42.059 -0.061 0.000 0.891 31 L HN -0.270 8.018 8.230 0.097 0.000 0.431 32 A N -2.066 120.854 122.820 0.166 0.000 1.933 32 A HA -0.247 4.251 4.320 0.062 -0.141 0.218 32 A C 2.140 179.680 177.584 -0.075 0.000 1.175 32 A CA 2.872 54.968 52.037 0.099 0.000 0.628 32 A CB -0.745 18.329 19.000 0.122 0.000 0.814 32 A HN -0.177 8.107 8.150 0.222 0.000 0.444 33 K N -1.038 119.244 120.400 -0.197 0.000 2.026 33 K HA -0.236 3.278 4.320 -1.344 0.000 0.208 33 K C 2.483 178.720 176.600 -0.606 0.000 1.048 33 K CA 2.964 58.791 56.287 -0.766 0.000 0.929 33 K CB -0.236 31.854 32.500 -0.683 0.000 0.713 33 K HN -0.207 8.003 8.250 -0.038 0.017 0.439 34 W N -2.399 118.809 121.300 -0.153 0.000 2.576 34 W HA -0.118 4.489 4.660 -0.089 0.000 0.270 34 W C 2.130 178.621 176.519 -0.046 0.000 1.255 34 W CA 1.809 59.102 57.345 -0.085 0.000 1.314 34 W CB 0.236 29.662 29.460 -0.057 0.000 1.101 34 W HN -0.482 7.676 8.180 -0.035 0.000 0.595 35 E N -0.654 119.629 120.200 0.138 0.000 2.047 35 E HA -0.179 4.269 4.350 0.164 0.000 0.191 35 E C 1.459 178.091 176.600 0.054 0.000 0.987 35 E CA 2.409 58.879 56.400 0.117 0.000 0.799 35 E CB 0.115 29.881 29.700 0.110 0.000 0.752 35 E HN -0.338 8.088 8.360 0.110 0.000 0.449 36 S N -5.669 110.012 115.700 -0.032 0.000 2.744 36 S HA 0.135 4.597 4.470 -0.014 0.000 0.265 36 S C 0.881 175.412 174.600 -0.115 0.000 1.065 36 S CA 0.196 58.369 58.200 -0.045 0.000 1.191 36 S CB 2.671 65.857 63.200 -0.024 0.000 1.150 36 S HN -0.470 7.794 8.310 -0.077 0.000 0.646 37 G N 3.532 112.171 108.800 -0.268 0.000 2.249 37 G HA2 -0.368 3.289 3.960 -0.644 0.000 0.273 37 G HA3 -0.368 3.430 3.960 -0.269 0.000 0.273 37 G C -0.457 174.288 174.900 -0.258 0.000 1.036 37 G CA 0.980 45.842 45.100 -0.397 0.000 0.824 37 G HN -0.305 7.709 8.290 -0.305 0.093 0.504 38 Y N -8.107 112.144 120.300 -0.081 0.000 4.032 38 Y HA -0.521 3.948 4.550 -0.135 0.000 0.230 38 Y C -1.714 174.202 175.900 0.027 0.000 1.202 38 Y CA 0.194 58.259 58.100 -0.058 0.000 1.878 38 Y CB -3.349 35.108 38.460 -0.004 0.000 1.586 38 Y HN -0.555 7.572 8.280 -0.209 0.027 0.673 39 N N -0.301 118.460 118.700 0.102 0.000 2.444 39 N HA 0.497 5.484 4.740 0.118 -0.176 0.262 39 N C 1.121 176.668 175.510 0.062 0.000 0.974 39 N CA -2.051 51.050 53.050 0.085 0.000 0.933 39 N CB 1.847 40.357 38.487 0.038 0.000 1.137 39 N HN -0.901 7.482 8.380 0.040 0.020 0.498 40 T N 5.119 119.728 114.554 0.091 0.000 2.995 40 T HA -0.182 4.191 4.350 0.038 0.000 0.269 40 T C 0.989 175.730 174.700 0.069 0.000 1.091 40 T CA 2.378 64.521 62.100 0.071 0.000 1.128 40 T CB 0.326 69.257 68.868 0.105 0.000 0.891 40 T HN 0.539 8.851 8.240 0.119 0.000 0.492 41 R N -0.290 120.246 120.500 0.060 0.000 2.317 41 R HA 0.117 4.504 4.340 0.078 0.000 0.208 41 R C -0.453 175.884 176.300 0.060 0.000 0.914 41 R CA -1.042 55.095 56.100 0.062 0.000 1.060 41 R CB -0.161 30.166 30.300 0.044 0.000 1.015 41 R HN -0.696 7.818 8.270 0.053 -0.212 0.498 42 A N 2.268 125.118 122.820 0.050 0.000 2.546 42 A HA -0.081 4.255 4.320 0.027 0.000 0.243 42 A C -1.359 176.239 177.584 0.022 0.000 1.063 42 A CA 1.223 53.281 52.037 0.034 0.000 0.757 42 A CB 0.504 19.522 19.000 0.030 0.000 0.991 42 A HN -0.643 7.477 8.150 0.050 0.061 0.503 43 T N -0.959 113.586 114.554 -0.015 0.000 2.893 43 T HA 0.826 5.276 4.350 -0.161 -0.197 0.291 43 T C -0.699 173.961 174.700 -0.065 0.000 1.028 43 T CA -2.494 59.540 62.100 -0.109 0.000 0.995 43 T CB 3.210 71.984 68.868 -0.157 0.000 1.051 43 T HN -0.183 8.056 8.240 -0.002 0.000 0.470 44 N N 3.289 121.936 118.700 -0.088 0.000 2.500 44 N HA 0.247 5.001 4.740 0.024 0.000 0.291 44 N C -2.046 173.473 175.510 0.014 0.000 1.092 44 N CA 0.026 53.072 53.050 -0.006 0.000 0.890 44 N CB 3.989 42.485 38.487 0.015 0.000 1.466 44 N HN 0.167 8.447 8.380 -0.167 0.000 0.507 45 Y N 5.632 125.900 120.300 -0.052 0.000 2.316 45 Y HA 0.017 4.542 4.550 -0.042 0.000 0.331 45 Y C -0.761 175.138 175.900 -0.001 0.000 1.083 45 Y CA 0.103 58.185 58.100 -0.030 0.000 1.206 45 Y CB 0.892 39.343 38.460 -0.016 0.000 1.195 45 Y HN 0.416 8.800 8.280 0.172 0.000 0.497 46 N N 8.178 126.466 118.700 -0.686 0.000 2.609 46 N HA 0.162 4.696 4.740 -0.343 0.000 0.234 46 N C -1.160 173.844 175.510 -0.844 0.000 1.001 46 N CA -0.637 52.093 53.050 -0.533 0.000 0.926 46 N CB 0.214 38.545 38.487 -0.260 0.000 1.130 46 N HN 0.325 8.293 8.380 -0.687 0.000 0.510 47 A N 2.925 125.362 122.820 -0.637 0.000 2.019 47 A HA -0.224 3.814 4.320 -0.470 0.000 0.219 47 A C 0.491 177.975 177.584 -0.167 0.000 1.164 47 A CA 2.215 54.046 52.037 -0.344 0.000 0.644 47 A CB -0.490 18.515 19.000 0.009 0.000 0.805 47 A HN 0.033 7.933 8.150 -0.416 0.000 0.449 48 G N -3.021 105.689 108.800 -0.149 0.000 2.440 48 G HA2 -0.289 3.645 3.960 -0.043 0.000 0.218 48 G HA3 -0.289 3.631 3.960 -0.067 0.000 0.218 48 G C 0.233 175.095 174.900 -0.063 0.000 1.154 48 G CA 1.469 46.525 45.100 -0.074 0.000 0.767 48 G HN -0.153 7.994 8.290 -0.176 0.037 0.552 49 D N -1.530 118.811 120.400 -0.097 0.000 2.513 49 D HA 0.098 4.723 4.640 -0.026 0.000 0.222 49 D C -0.466 175.811 176.300 -0.039 0.000 1.210 49 D CA -0.757 53.212 54.000 -0.051 0.000 0.825 49 D CB 0.795 41.575 40.800 -0.034 0.000 1.037 49 D HN -0.748 7.531 8.370 -0.153 0.000 0.506 50 R N -5.604 114.844 120.500 -0.087 0.000 4.000 50 R HA -0.494 3.919 4.340 0.050 -0.042 0.362 50 R C -1.321 175.040 176.300 0.102 0.000 1.183 50 R CA 1.466 57.598 56.100 0.054 0.000 1.011 50 R CB -2.292 28.099 30.300 0.151 0.000 1.501 50 R HN -0.068 8.098 8.270 -0.172 0.000 0.553 51 S N -1.951 113.735 115.700 -0.023 0.000 2.693 51 S HA 0.479 5.035 4.470 0.143 0.000 0.276 51 S C -0.521 174.118 174.600 0.066 0.000 1.192 51 S CA -0.862 57.380 58.200 0.070 0.000 0.994 51 S CB 2.394 65.629 63.200 0.059 0.000 1.012 51 S HN -0.635 7.795 8.310 -0.104 -0.183 0.550 52 T N 2.154 116.805 114.554 0.163 0.000 2.900 52 T HA 0.536 5.054 4.350 0.018 -0.157 0.295 52 T C -1.459 173.249 174.700 0.013 0.000 1.044 52 T CA -0.007 62.125 62.100 0.052 0.000 0.995 52 T CB 3.582 72.442 68.868 -0.014 0.000 1.072 52 T HN 0.120 8.498 8.240 0.230 0.000 0.473 53 D N 3.147 123.485 120.400 -0.104 0.000 2.168 53 D HA 0.486 5.418 4.640 0.188 -0.180 0.246 53 D C -1.206 174.984 176.300 -0.184 0.000 1.050 53 D CA -0.794 53.217 54.000 0.019 0.000 0.857 53 D CB 2.627 43.484 40.800 0.094 0.000 1.169 53 D HN 0.471 8.766 8.370 -0.125 0.000 0.453 54 Y N 0.528 120.935 120.300 0.178 0.000 2.376 54 Y HA 0.176 4.802 4.550 0.128 0.000 0.340 54 Y C 0.356 176.344 175.900 0.147 0.000 0.965 54 Y CA -0.934 57.255 58.100 0.148 0.000 1.078 54 Y CB 3.017 41.561 38.460 0.141 0.000 1.193 54 Y HN 0.166 8.743 8.280 0.379 -0.070 0.452 55 G N 4.938 113.867 108.800 0.216 0.000 2.642 55 G HA2 -0.441 3.799 3.960 0.117 0.000 0.231 55 G HA3 -0.441 3.794 3.960 0.166 -0.175 0.231 55 G C 0.077 175.019 174.900 0.070 0.000 1.338 55 G CA 0.072 45.260 45.100 0.146 0.000 0.883 55 G HN 0.716 9.107 8.290 0.168 0.000 0.570 56 I N 0.384 120.918 120.570 -0.060 0.000 2.493 56 I HA -0.262 3.975 4.170 -0.125 -0.143 0.254 56 I C 0.326 176.277 176.117 -0.276 0.000 1.160 56 I CA 1.927 63.082 61.300 -0.241 0.000 1.445 56 I CB 0.393 38.103 38.000 -0.484 0.000 1.086 56 I HN 0.501 8.672 8.210 -0.065 0.000 0.433 57 F N -5.068 114.905 119.950 0.038 0.000 2.695 57 F HA -0.008 4.453 4.527 -0.109 0.000 0.303 57 F C -1.358 174.546 175.800 0.174 0.000 1.091 57 F CA -1.391 56.605 58.000 -0.007 0.000 1.300 57 F CB -0.242 38.737 39.000 -0.036 0.000 1.071 57 F HN -0.314 7.979 8.300 0.028 0.024 0.578 58 Q N -4.191 115.816 119.800 0.344 0.000 2.453 58 Q HA -0.411 4.097 4.340 0.273 -0.004 0.330 58 Q C -0.827 175.455 176.000 0.470 0.000 1.417 58 Q CA 1.071 57.079 55.803 0.341 0.000 0.902 58 Q CB -2.621 26.283 28.738 0.276 0.000 1.154 58 Q HN -0.443 7.793 8.270 0.257 0.188 0.395 59 I N -1.182 119.672 120.570 0.475 0.000 2.441 59 I HA -0.080 4.343 4.170 0.422 0.000 0.287 59 I C -0.541 175.846 176.117 0.450 0.000 1.049 59 I CA -0.240 61.323 61.300 0.439 0.000 1.381 59 I CB 1.121 39.342 38.000 0.368 0.000 1.409 59 I HN -0.552 7.925 8.210 0.446 0.000 0.523 60 N N 6.331 125.310 118.700 0.464 0.000 2.479 60 N HA 0.251 5.392 4.740 0.366 -0.181 0.285 60 N C 1.352 177.101 175.510 0.399 0.000 1.075 60 N CA -0.135 53.159 53.050 0.407 0.000 0.967 60 N CB 1.763 40.438 38.487 0.314 0.000 1.137 60 N HN 0.149 8.825 8.380 0.494 0.000 0.472 61 S N 6.277 122.181 115.700 0.340 0.000 2.515 61 S HA -0.160 4.555 4.470 0.224 -0.111 0.231 61 S C 0.992 175.657 174.600 0.107 0.000 0.987 61 S CA 2.897 61.243 58.200 0.244 0.000 0.936 61 S CB 0.016 63.402 63.200 0.309 0.000 0.766 61 S HN 0.340 8.862 8.310 0.354 0.000 0.528 62 R N 0.509 121.060 120.500 0.085 0.000 2.090 62 R HA -0.240 4.106 4.340 0.010 0.000 0.228 62 R C 0.671 176.913 176.300 -0.097 0.000 1.110 62 R CA 3.236 59.341 56.100 0.008 0.000 0.973 62 R CB 0.433 30.747 30.300 0.023 0.000 0.869 62 R HN -0.341 8.258 8.270 0.127 -0.253 0.440 63 Y N -3.002 117.080 120.300 -0.364 0.000 2.535 63 Y HA 0.061 4.306 4.550 -0.510 0.000 0.264 63 Y C 0.163 175.622 175.900 -0.736 0.000 1.087 63 Y CA 2.396 60.054 58.100 -0.737 0.000 1.285 63 Y CB 2.516 40.247 38.460 -1.216 0.000 1.200 63 Y HN -0.831 7.369 8.280 -0.133 0.000 0.514 64 W N -3.679 117.662 121.300 0.069 0.000 2.777 64 W HA 0.177 4.859 4.660 0.037 0.000 0.260 64 W C -1.004 175.507 176.519 -0.014 0.000 1.194 64 W CA 1.237 58.611 57.345 0.048 0.000 1.447 64 W CB 2.642 32.156 29.460 0.090 0.000 1.009 64 W HN -0.604 7.544 8.180 -0.054 0.000 0.613 65 c N -6.696 112.000 118.600 0.160 0.000 3.080 65 c HA 0.783 5.666 4.570 0.037 -0.292 0.307 65 c C -1.923 172.158 174.090 -0.016 0.000 1.311 65 c CA -3.153 53.205 56.329 0.048 0.000 1.533 65 c CB 3.118 45.636 42.510 0.013 0.000 1.970 65 c HN -0.760 7.571 8.230 0.169 0.000 0.467 66 N N 0.255 118.927 118.700 -0.046 0.000 2.426 66 N HA 0.244 4.964 4.740 -0.033 0.000 0.275 66 N C -0.529 174.937 175.510 -0.073 0.000 1.019 66 N CA -0.695 52.328 53.050 -0.046 0.000 0.941 66 N CB 2.549 41.017 38.487 -0.033 0.000 1.123 66 N HN -0.011 8.342 8.380 -0.044 0.000 0.486 67 D N 6.104 126.482 120.400 -0.036 0.000 2.469 67 D HA 0.141 4.750 4.640 -0.052 0.000 0.213 67 D C 0.360 176.677 176.300 0.027 0.000 1.135 67 D CA -1.538 52.454 54.000 -0.013 0.000 0.834 67 D CB 0.282 41.112 40.800 0.051 0.000 1.009 67 D HN 0.416 8.783 8.370 -0.004 0.000 0.507 68 G N 1.141 109.952 108.800 0.018 0.000 2.304 68 G HA2 -0.306 3.660 3.960 0.010 0.000 0.252 68 G HA3 -0.306 3.665 3.960 0.018 0.000 0.252 68 G C 0.268 175.188 174.900 0.034 0.000 1.014 68 G CA 1.247 46.359 45.100 0.019 0.000 0.619 68 G HN -0.424 8.079 8.290 0.009 -0.207 0.525 69 K N -1.021 119.414 120.400 0.059 0.000 2.413 69 K HA 0.220 4.571 4.320 0.052 0.000 0.204 69 K C -0.405 176.250 176.600 0.092 0.000 1.041 69 K CA -0.647 55.682 56.287 0.070 0.000 1.082 69 K CB 1.330 33.876 32.500 0.075 0.000 0.871 69 K HN -0.483 7.957 8.250 0.071 -0.148 0.535 70 T N 4.056 118.661 114.554 0.085 0.000 2.756 70 T HA 0.460 4.874 4.350 0.108 0.000 0.290 70 T C -2.092 172.637 174.700 0.048 0.000 0.985 70 T CA -2.281 59.871 62.100 0.087 0.000 0.955 70 T CB 0.884 69.811 68.868 0.099 0.000 0.930 70 T HN -0.692 7.652 8.240 0.071 -0.061 0.451 71 P HA 0.059 4.491 4.420 0.020 0.000 0.271 71 P C 0.669 177.975 177.300 0.010 0.000 1.216 71 P CA -0.126 62.989 63.100 0.025 0.000 0.771 71 P CB 0.805 32.522 31.700 0.029 0.000 0.864 72 G N 1.479 110.277 108.800 -0.003 0.000 2.168 72 G HA2 -0.387 3.563 3.960 -0.018 0.000 0.263 72 G HA3 -0.387 3.568 3.960 -0.010 0.000 0.263 72 G C -0.675 174.205 174.900 -0.033 0.000 0.977 72 G CA -0.094 44.997 45.100 -0.015 0.000 0.659 72 G HN 0.434 8.723 8.290 -0.002 0.000 0.533 73 A N 0.117 122.916 122.820 -0.036 0.000 2.366 73 A HA 0.148 4.545 4.320 -0.074 -0.122 0.249 73 A C -0.466 177.044 177.584 -0.124 0.000 1.084 73 A CA 0.166 52.162 52.037 -0.068 0.000 0.794 73 A CB 1.347 20.326 19.000 -0.036 0.000 1.034 73 A HN -0.787 7.284 8.150 -0.021 0.066 0.491 74 V N -1.904 117.874 119.914 -0.227 0.000 3.181 74 V HA 0.272 4.263 4.120 -0.216 0.000 0.314 74 V C -1.505 174.388 176.094 -0.335 0.000 1.173 74 V CA -2.521 59.593 62.300 -0.311 0.000 1.052 74 V CB 2.508 34.047 31.823 -0.474 0.000 1.123 74 V HN 0.070 8.108 8.190 -0.254 0.000 0.454 75 N N -0.787 117.733 118.700 -0.300 0.000 2.726 75 N HA 0.128 4.783 4.740 -0.141 0.000 0.253 75 N C -0.251 175.189 175.510 -0.117 0.000 1.530 75 N CA -0.609 52.344 53.050 -0.162 0.000 0.772 75 N CB -0.304 38.142 38.487 -0.068 0.000 1.220 75 N HN 0.089 8.285 8.380 -0.308 0.000 0.508 76 A N 1.131 123.833 122.820 -0.197 0.000 2.015 76 A HA -0.142 4.147 4.320 -0.051 0.000 0.219 76 A C 0.649 178.309 177.584 0.127 0.000 1.163 76 A CA 2.626 54.645 52.037 -0.030 0.000 0.646 76 A CB 0.180 19.184 19.000 0.008 0.000 0.806 76 A HN 0.196 8.145 8.150 -0.335 0.000 0.448 77 c N -3.912 114.759 118.600 0.118 0.000 2.522 77 c HA -0.126 4.346 4.570 -0.163 0.000 0.271 77 c C 0.186 174.005 174.090 -0.451 0.000 1.425 77 c CA 0.047 56.313 56.329 -0.106 0.000 1.751 77 c CB -2.230 40.291 42.510 0.017 0.000 1.775 77 c HN -0.389 7.929 8.230 0.180 0.020 0.557 78 H N -3.655 115.441 119.070 0.043 0.000 2.506 78 H HA -0.469 4.204 4.556 -0.007 -0.121 0.323 78 H C -1.845 173.491 175.328 0.012 0.000 1.076 78 H CA 0.896 56.950 56.048 0.011 0.000 1.108 78 H CB -3.603 26.162 29.762 0.006 0.000 1.569 78 H HN -0.089 8.060 8.280 0.048 0.160 0.399 79 L N -1.308 119.936 121.223 0.035 0.000 2.376 79 L HA 0.347 4.712 4.340 0.041 0.000 0.258 79 L C -0.611 176.254 176.870 -0.007 0.000 1.013 79 L CA -2.135 52.714 54.840 0.015 0.000 0.822 79 L CB 4.243 46.293 42.059 -0.015 0.000 1.388 79 L HN -0.400 8.097 8.230 0.021 -0.254 0.413 80 S N 0.373 116.060 115.700 -0.020 0.000 2.562 80 S HA 0.169 4.751 4.470 -0.062 -0.149 0.281 80 S C 1.751 176.279 174.600 -0.120 0.000 1.333 80 S CA -0.089 58.075 58.200 -0.060 0.000 1.052 80 S CB 0.504 63.678 63.200 -0.044 0.000 0.884 80 S HN 0.184 8.491 8.310 -0.006 0.000 0.506 81 c N 7.743 126.198 118.600 -0.241 0.000 2.409 81 c HA -0.307 4.050 4.570 -0.355 0.000 0.284 81 c C 2.267 176.146 174.090 -0.352 0.000 1.354 81 c CA 2.759 58.793 56.329 -0.491 0.000 1.787 81 c CB -2.421 39.357 42.510 -1.219 0.000 1.900 81 c HN 0.627 8.617 8.230 -0.229 0.103 0.520 82 S N 1.586 117.174 115.700 -0.186 0.000 2.402 82 S HA -0.343 4.115 4.470 -0.020 0.000 0.233 82 S C 1.270 175.862 174.600 -0.014 0.000 1.030 82 S CA 2.910 61.078 58.200 -0.053 0.000 1.003 82 S CB -0.328 62.859 63.200 -0.021 0.000 0.813 82 S HN -0.336 7.838 8.310 -0.177 0.030 0.477 83 A N 0.081 122.885 122.820 -0.026 0.000 2.070 83 A HA -0.173 4.153 4.320 0.010 0.000 0.220 83 A C 1.406 179.006 177.584 0.027 0.000 1.159 83 A CA 2.182 54.221 52.037 0.003 0.000 0.656 83 A CB -0.458 18.542 19.000 -0.001 0.000 0.800 83 A HN -0.320 7.667 8.150 -0.049 0.133 0.453 84 L N -4.503 116.741 121.223 0.036 0.000 2.629 84 L HA 0.016 4.409 4.340 0.088 0.000 0.230 84 L C -0.956 175.991 176.870 0.130 0.000 1.151 84 L CA -0.027 54.871 54.840 0.096 0.000 0.924 84 L CB -0.561 41.584 42.059 0.143 0.000 1.137 84 L HN -0.512 7.550 8.230 0.000 0.169 0.457 85 L N -4.576 116.710 121.223 0.105 0.000 3.122 85 L HA 0.531 5.168 4.340 0.119 -0.226 0.274 85 L C -0.191 176.721 176.870 0.070 0.000 1.222 85 L CA -1.597 53.309 54.840 0.110 0.000 1.028 85 L CB 0.196 42.339 42.059 0.140 0.000 1.386 85 L HN -0.775 7.319 8.230 0.077 0.183 0.578 86 Q N 0.209 120.043 119.800 0.056 0.000 2.354 86 Q HA -0.035 4.325 4.340 0.035 0.000 0.244 86 Q C -0.016 176.012 176.000 0.047 0.000 0.969 86 Q CA 0.111 55.938 55.803 0.042 0.000 0.885 86 Q CB 0.729 29.488 28.738 0.034 0.000 1.241 86 Q HN -0.930 7.374 8.270 0.057 0.000 0.461 87 D N -0.200 120.216 120.400 0.026 0.000 2.144 87 D HA -0.259 4.395 4.640 0.023 0.000 0.199 87 D C 0.499 176.835 176.300 0.060 0.000 0.984 87 D CA 2.432 56.440 54.000 0.014 0.000 0.834 87 D CB 0.268 41.042 40.800 -0.044 0.000 0.955 87 D HN 0.087 8.466 8.370 0.015 0.000 0.465 88 N N -0.385 118.342 118.700 0.046 0.000 2.442 88 N HA -0.105 4.686 4.740 0.085 0.000 0.265 88 N C 0.467 176.015 175.510 0.063 0.000 1.138 88 N CA 0.248 53.334 53.050 0.061 0.000 0.956 88 N CB 0.390 38.895 38.487 0.030 0.000 1.067 88 N HN -0.326 8.071 8.380 0.028 0.000 0.474 89 I N -0.948 119.666 120.570 0.073 0.000 3.810 89 I HA 0.291 4.476 4.170 0.024 0.000 0.322 89 I C 0.126 176.238 176.117 -0.007 0.000 1.288 89 I CA -0.406 60.904 61.300 0.016 0.000 1.143 89 I CB -0.900 37.060 38.000 -0.068 0.000 1.012 89 I HN 0.334 8.606 8.210 0.104 0.000 0.423 90 A N 2.581 125.399 122.820 -0.004 0.000 1.865 90 A HA -0.435 3.858 4.320 -0.044 0.000 0.217 90 A C 1.327 178.895 177.584 -0.028 0.000 1.191 90 A CA 4.117 56.139 52.037 -0.025 0.000 0.623 90 A CB -0.972 18.018 19.000 -0.016 0.000 0.826 90 A HN 0.258 8.666 8.150 0.009 -0.252 0.444 91 D N -1.242 119.153 120.400 -0.007 0.000 2.144 91 D HA -0.297 4.329 4.640 -0.023 0.000 0.199 91 D C 1.886 178.188 176.300 0.003 0.000 0.984 91 D CA 3.345 57.340 54.000 -0.008 0.000 0.834 91 D CB -0.758 40.045 40.800 0.004 0.000 0.955 91 D HN 0.317 8.688 8.370 0.002 0.000 0.465 92 A N 0.046 122.890 122.820 0.041 0.000 1.902 92 A HA -0.203 4.195 4.320 0.130 0.000 0.217 92 A C 2.168 179.825 177.584 0.123 0.000 1.181 92 A CA 2.837 54.947 52.037 0.122 0.000 0.623 92 A CB -0.724 18.358 19.000 0.137 0.000 0.818 92 A HN -0.023 8.148 8.150 0.034 0.000 0.443 93 V N -0.402 119.533 119.914 0.036 0.000 2.358 93 V HA -0.500 3.528 4.120 -0.153 0.000 0.246 93 V C 1.518 177.464 176.094 -0.248 0.000 1.047 93 V CA 4.498 66.720 62.300 -0.130 0.000 1.035 93 V CB -0.338 31.382 31.823 -0.172 0.000 0.658 93 V HN -0.079 8.123 8.190 0.021 0.000 0.452 94 A N -0.554 122.166 122.820 -0.166 0.000 1.908 94 A HA -0.424 3.763 4.320 -0.221 0.000 0.218 94 A C 1.210 178.696 177.584 -0.164 0.000 1.181 94 A CA 3.615 55.549 52.037 -0.172 0.000 0.627 94 A CB -1.045 17.891 19.000 -0.107 0.000 0.818 94 A HN -0.063 8.017 8.150 -0.117 0.000 0.445 95 c N -1.529 117.004 118.600 -0.113 0.000 2.466 95 c HA -0.228 4.287 4.570 -0.091 0.000 0.278 95 c C 1.643 175.640 174.090 -0.154 0.000 1.288 95 c CA 1.610 57.885 56.329 -0.089 0.000 1.722 95 c CB -2.646 39.861 42.510 -0.005 0.000 2.017 95 c HN -0.249 7.932 8.230 -0.082 0.000 0.488 96 A N 0.774 123.490 122.820 -0.174 0.000 1.908 96 A HA -0.458 3.839 4.320 -0.039 0.000 0.218 96 A C 1.889 179.374 177.584 -0.166 0.000 1.181 96 A CA 3.525 55.438 52.037 -0.206 0.000 0.627 96 A CB -0.755 17.830 19.000 -0.693 0.000 0.818 96 A HN 0.343 8.405 8.150 -0.148 0.000 0.445 97 K N -2.643 117.563 120.400 -0.324 0.000 2.097 97 K HA -0.376 3.820 4.320 -0.207 0.000 0.206 97 K C 2.329 178.911 176.600 -0.029 0.000 1.049 97 K CA 3.148 59.247 56.287 -0.314 0.000 0.933 97 K CB -0.122 31.917 32.500 -0.768 0.000 0.717 97 K HN -0.197 7.817 8.250 -0.393 0.000 0.442 98 R N -0.646 119.805 120.500 -0.082 0.000 2.081 98 R HA -0.272 4.111 4.340 0.072 0.000 0.235 98 R C 2.918 179.163 176.300 -0.092 0.000 1.131 98 R CA 2.315 58.413 56.100 -0.003 0.000 0.960 98 R CB -0.920 29.400 30.300 0.034 0.000 0.856 98 R HN -0.723 7.466 8.270 -0.136 0.000 0.436 99 V N -0.144 119.505 119.914 -0.441 0.000 2.252 99 V HA -0.428 2.812 4.120 -1.467 0.000 0.249 99 V C 1.759 177.652 176.094 -0.334 0.000 1.056 99 V CA 4.814 66.578 62.300 -0.894 0.000 1.022 99 V CB -0.023 31.065 31.823 -1.225 0.000 0.641 99 V HN -0.108 7.831 8.190 -0.418 0.000 0.445 100 V N -6.988 112.876 119.914 -0.083 0.000 3.573 100 V HA -0.029 4.051 4.120 -0.068 0.000 0.270 100 V C 0.150 176.286 176.094 0.071 0.000 1.221 100 V CA 0.851 63.168 62.300 0.028 0.000 1.163 100 V CB -0.835 31.092 31.823 0.173 0.000 0.847 100 V HN -0.677 7.502 8.190 -0.018 0.000 0.468 101 R N -1.625 118.933 120.500 0.097 0.000 2.276 101 R HA -0.115 4.269 4.340 0.073 0.000 0.203 101 R C 0.378 176.714 176.300 0.061 0.000 1.017 101 R CA 1.091 57.246 56.100 0.092 0.000 1.010 101 R CB -0.260 30.121 30.300 0.135 0.000 0.900 101 R HN -0.777 7.379 8.270 0.090 0.168 0.469 102 D N 0.160 120.592 120.400 0.053 0.000 2.329 102 D HA 0.353 5.023 4.640 0.051 0.000 0.246 102 D C -0.774 175.521 176.300 -0.009 0.000 1.111 102 D CA -1.612 52.414 54.000 0.043 0.000 0.941 102 D CB 0.245 41.101 40.800 0.092 0.000 1.169 102 D HN -0.850 7.500 8.370 0.042 0.045 0.441 103 P HA -0.275 4.129 4.420 -0.027 0.000 0.216 103 P C 0.651 177.923 177.300 -0.046 0.000 1.154 103 P CA 2.066 65.148 63.100 -0.029 0.000 0.865 103 P CB 0.317 32.001 31.700 -0.026 0.000 0.789 104 Q N -3.395 116.372 119.800 -0.056 0.000 2.291 104 Q HA -0.189 4.119 4.340 -0.053 0.000 0.206 104 Q C 1.185 177.119 176.000 -0.110 0.000 0.976 104 Q CA 0.847 56.608 55.803 -0.069 0.000 0.875 104 Q CB 0.008 28.703 28.738 -0.071 0.000 0.927 104 Q HN 0.041 8.279 8.270 -0.054 0.000 0.450 105 G N -1.166 107.563 108.800 -0.120 0.000 2.596 105 G HA2 -0.444 3.442 3.960 -0.123 0.000 0.295 105 G HA3 -0.444 3.405 3.960 -0.186 0.000 0.295 105 G C 0.220 174.987 174.900 -0.222 0.000 1.240 105 G CA 0.885 45.887 45.100 -0.163 0.000 0.985 105 G HN -0.407 7.773 8.290 -0.094 0.053 0.555 106 I N 4.687 125.024 120.570 -0.388 0.000 2.916 106 I HA -0.323 3.788 4.170 -0.099 0.000 0.267 106 I C 1.011 176.911 176.117 -0.362 0.000 1.263 106 I CA 1.249 62.255 61.300 -0.490 0.000 1.471 106 I CB -0.188 37.098 38.000 -1.191 0.000 1.089 106 I HN 0.233 8.168 8.210 -0.458 0.000 0.468 107 R N -0.642 119.688 120.500 -0.282 0.000 2.293 107 R HA -0.331 4.142 4.340 0.222 0.000 0.219 107 R C 1.798 178.136 176.300 0.062 0.000 1.091 107 R CA 2.662 58.779 56.100 0.028 0.000 1.004 107 R CB -0.828 29.504 30.300 0.052 0.000 0.865 107 R HN -0.526 7.498 8.270 -0.327 0.050 0.469 108 A N -0.662 122.119 122.820 -0.064 0.000 1.986 108 A HA -0.228 4.020 4.320 -0.120 0.000 0.220 108 A C 0.005 177.516 177.584 -0.123 0.000 1.171 108 A CA 2.026 53.950 52.037 -0.189 0.000 0.640 108 A CB -0.041 18.657 19.000 -0.503 0.000 0.811 108 A HN -0.501 7.515 8.150 -0.118 0.063 0.451 109 W N -2.362 118.953 121.300 0.025 0.000 2.332 109 W HA 0.103 4.819 4.660 0.094 0.000 0.306 109 W C 0.226 176.832 176.519 0.144 0.000 1.149 109 W CA -0.118 57.283 57.345 0.094 0.000 1.271 109 W CB 0.417 29.942 29.460 0.108 0.000 1.243 109 W HN -0.720 7.686 8.180 0.416 0.023 0.459 110 V N 6.033 126.124 119.914 0.295 0.000 2.469 110 V HA -0.451 3.788 4.120 0.198 0.000 0.251 110 V C 1.253 177.457 176.094 0.183 0.000 1.064 110 V CA 3.767 66.188 62.300 0.202 0.000 1.066 110 V CB -0.285 31.611 31.823 0.122 0.000 0.667 110 V HN 0.717 9.058 8.190 0.253 0.000 0.461 111 A N -0.752 122.200 122.820 0.221 0.000 1.972 111 A HA -0.263 4.086 4.320 0.047 0.000 0.219 111 A C 1.532 179.172 177.584 0.094 0.000 1.169 111 A CA 2.877 54.994 52.037 0.133 0.000 0.635 111 A CB -0.924 18.190 19.000 0.190 0.000 0.810 111 A HN 0.014 8.312 8.150 0.282 0.021 0.446 112 W N -1.246 120.081 121.300 0.046 0.000 2.355 112 W HA -0.339 4.292 4.660 -0.049 0.000 0.309 112 W C 1.367 177.861 176.519 -0.042 0.000 1.206 112 W CA 4.102 61.438 57.345 -0.014 0.000 1.284 112 W CB 0.068 29.530 29.460 0.002 0.000 1.145 112 W HN -0.649 7.781 8.180 0.444 0.016 0.502 113 R N -2.891 117.670 120.500 0.102 0.000 2.091 113 R HA -0.385 3.944 4.340 -0.265 -0.148 0.238 113 R C 2.122 178.274 176.300 -0.246 0.000 1.136 113 R CA 3.346 59.386 56.100 -0.100 0.000 0.959 113 R CB -0.484 29.868 30.300 0.085 0.000 0.856 113 R HN -0.840 7.627 8.270 0.327 0.000 0.437 114 N N -2.572 116.018 118.700 -0.184 0.000 2.142 114 N HA -0.144 4.475 4.740 -0.201 0.000 0.186 114 N C 1.596 176.884 175.510 -0.371 0.000 1.023 114 N CA 2.729 55.638 53.050 -0.234 0.000 0.852 114 N CB 0.181 38.554 38.487 -0.190 0.000 0.998 114 N HN -0.273 8.044 8.380 -0.104 0.000 0.424 115 R N -3.555 116.656 120.500 -0.481 0.000 2.404 115 R HA 0.373 4.322 4.340 -0.652 0.000 0.237 115 R C 0.667 176.665 176.300 -0.503 0.000 0.907 115 R CA 0.370 56.060 56.100 -0.684 0.000 1.063 115 R CB 0.450 29.972 30.300 -1.297 0.000 1.134 115 R HN -0.021 7.993 8.270 -0.427 0.000 0.529 116 c N -3.221 115.029 118.600 -0.583 0.000 3.060 116 c HA 0.243 4.610 4.570 -0.338 0.000 0.548 116 c C -0.625 172.989 174.090 -0.794 0.000 1.317 116 c CA 0.091 56.044 56.329 -0.626 0.000 2.592 116 c CB 2.065 44.097 42.510 -0.796 0.000 3.519 116 c HN -0.121 7.711 8.230 -0.664 0.000 0.524 117 Q N 2.464 121.518 119.800 -1.243 0.000 2.315 117 Q HA -0.347 3.320 4.340 -1.122 0.000 0.289 117 Q C -0.678 175.057 176.000 -0.442 0.000 1.044 117 Q CA 2.118 57.300 55.803 -1.035 0.000 0.920 117 Q CB 0.662 28.818 28.738 -0.970 0.000 1.214 117 Q HN -0.217 7.226 8.270 -1.379 0.000 0.392 118 N N -0.754 117.793 118.700 -0.254 0.000 2.753 118 N HA -0.364 4.324 4.740 -0.086 0.000 0.251 118 N C -0.827 174.614 175.510 -0.116 0.000 1.097 118 N CA 1.492 54.461 53.050 -0.135 0.000 0.786 118 N CB -1.202 37.215 38.487 -0.118 0.000 1.137 118 N HN 0.462 8.708 8.380 -0.224 0.000 0.566 119 R N -1.348 119.075 120.500 -0.128 0.000 2.828 119 R HA 0.212 4.514 4.340 -0.063 0.000 0.264 119 R C -1.185 175.107 176.300 -0.014 0.000 1.022 119 R CA -1.263 54.794 56.100 -0.072 0.000 1.021 119 R CB 1.553 31.801 30.300 -0.086 0.000 1.163 119 R HN -0.715 7.398 8.270 -0.170 0.055 0.494 120 D N 0.659 121.067 120.400 0.013 0.000 2.365 120 D HA 0.047 4.711 4.640 0.040 0.000 0.237 120 D C 0.708 177.061 176.300 0.090 0.000 1.190 120 D CA -0.288 53.736 54.000 0.039 0.000 0.867 120 D CB -0.027 40.786 40.800 0.021 0.000 1.050 120 D HN 0.176 8.548 8.370 0.004 0.000 0.491 121 V N 0.613 120.612 119.914 0.142 0.000 3.376 121 V HA 0.395 4.742 4.120 0.378 0.000 0.313 121 V C 0.786 177.045 176.094 0.274 0.000 1.393 121 V CA -0.586 61.899 62.300 0.307 0.000 1.125 121 V CB 0.162 32.177 31.823 0.320 0.000 1.037 121 V HN 0.111 8.370 8.190 0.116 0.000 0.440 122 R N 2.002 122.578 120.500 0.127 0.000 2.159 122 R HA -0.411 3.999 4.340 0.118 0.000 0.237 122 R C 2.156 178.484 176.300 0.047 0.000 1.131 122 R CA 3.501 59.655 56.100 0.090 0.000 0.982 122 R CB -0.752 29.578 30.300 0.051 0.000 0.868 122 R HN -0.563 7.946 8.270 0.097 -0.181 0.453 123 Q N -0.304 119.467 119.800 -0.049 0.000 2.170 123 Q HA -0.238 4.053 4.340 -0.082 0.000 0.203 123 Q C 2.572 178.476 176.000 -0.159 0.000 0.976 123 Q CA 2.562 58.275 55.803 -0.150 0.000 0.858 123 Q CB -1.106 27.471 28.738 -0.268 0.000 0.907 123 Q HN 0.154 8.356 8.270 -0.054 0.036 0.433 124 Y N -0.727 119.620 120.300 0.079 0.000 2.256 124 Y HA -0.305 4.303 4.550 0.097 0.000 0.288 124 Y C 2.042 177.978 175.900 0.060 0.000 1.155 124 Y CA 2.919 61.074 58.100 0.092 0.000 1.203 124 Y CB 0.058 38.596 38.460 0.130 0.000 0.980 124 Y HN -0.513 7.694 8.280 -0.076 0.027 0.530 125 V N -8.494 111.518 119.914 0.164 0.000 3.528 125 V HA 0.264 4.440 4.120 0.094 0.000 0.294 125 V C -0.903 175.225 176.094 0.057 0.000 1.404 125 V CA -2.140 60.222 62.300 0.104 0.000 1.065 125 V CB 0.205 32.094 31.823 0.110 0.000 0.904 125 V HN -0.802 7.451 8.190 0.160 0.033 0.435 126 Q N 3.349 123.172 119.800 0.038 0.000 2.274 126 Q HA -0.169 4.185 4.340 0.023 0.000 0.280 126 Q C 1.373 177.382 176.000 0.014 0.000 1.047 126 Q CA 1.490 57.304 55.803 0.018 0.000 0.907 126 Q CB 0.008 28.746 28.738 -0.001 0.000 1.171 126 Q HN -0.768 7.414 8.270 0.036 0.109 0.381 127 G N 4.943 113.752 108.800 0.014 0.000 2.176 127 G HA2 -0.356 3.609 3.960 0.009 0.000 0.253 127 G HA3 -0.356 3.608 3.960 0.007 0.000 0.253 127 G C 0.122 175.029 174.900 0.011 0.000 0.979 127 G CA 0.707 45.813 45.100 0.010 0.000 0.641 127 G HN 0.619 8.919 8.290 0.016 0.000 0.530 128 c N 0.653 119.262 118.600 0.015 0.000 2.618 128 c HA 0.039 4.614 4.570 0.008 0.000 0.264 128 c C 0.359 174.456 174.090 0.012 0.000 1.334 128 c CA -0.679 55.657 56.329 0.012 0.000 1.731 128 c CB -0.733 41.784 42.510 0.012 0.000 1.852 128 c HN -0.477 7.719 8.230 0.020 0.046 0.566 129 G N -0.492 108.317 108.800 0.015 0.000 2.160 129 G HA2 -0.387 3.582 3.960 0.014 0.000 0.244 129 G HA3 -0.387 3.580 3.960 0.012 0.000 0.244 129 G C -1.090 173.820 174.900 0.018 0.000 1.022 129 G CA 0.428 45.537 45.100 0.014 0.000 0.741 129 G HN 0.430 8.675 8.290 0.016 0.054 0.508 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.135 4.120 0.025 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 8.205 8.190 0.025 0.000 0.556