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 3pyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 4.380 4.480 -0.167 0.000 0.227 1 M C 0.000 176.074 176.300 -0.376 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 2 E N -0.613 119.389 120.200 -0.330 0.000 2.301 2 E HA 0.156 4.290 4.350 -0.361 0.000 0.275 2 E C 0.117 176.513 176.600 -0.340 0.000 1.030 2 E CA -1.088 55.113 56.400 -0.331 0.000 0.852 2 E CB 0.965 30.540 29.700 -0.210 0.000 1.060 2 E HN -0.037 8.054 8.360 -0.258 0.114 0.401 3 H N 4.209 123.258 119.070 -0.035 0.000 2.638 3 H HA 0.246 4.796 4.556 -0.010 0.000 0.242 3 H C -0.861 174.462 175.328 -0.007 0.000 1.610 3 H CA -0.779 55.260 56.048 -0.016 0.000 1.275 3 H CB -1.101 28.653 29.762 -0.013 0.000 1.583 3 H HN 0.314 8.492 8.280 -0.170 0.000 0.556 4 V N 3.598 123.567 119.914 0.092 0.000 2.623 4 V HA 0.113 4.272 4.120 0.067 0.000 0.304 4 V C -1.994 174.223 176.094 0.205 0.000 1.054 4 V CA -1.418 60.941 62.300 0.098 0.000 0.882 4 V CB 2.177 34.033 31.823 0.056 0.000 1.002 4 V HN -0.479 7.753 8.190 0.071 0.000 0.424 5 A N 5.871 128.754 122.820 0.105 0.000 2.310 5 A HA 0.319 4.747 4.320 0.181 0.000 0.299 5 A C -1.846 175.654 177.584 -0.141 0.000 1.147 5 A CA -1.403 50.681 52.037 0.079 0.000 0.818 5 A CB 1.891 20.902 19.000 0.018 0.000 1.096 5 A HN 0.223 8.399 8.150 0.044 0.000 0.495 6 F N 2.414 122.072 119.950 -0.486 0.000 2.623 6 F HA -0.350 3.203 4.527 -1.624 0.000 0.383 6 F C 1.193 176.693 175.800 -0.499 0.000 1.077 6 F CA 1.570 59.012 58.000 -0.930 0.000 1.268 6 F CB 0.616 39.188 39.000 -0.713 0.000 1.053 6 F HN 0.294 8.609 8.300 0.025 0.000 0.571 7 G N 6.893 115.117 108.800 -0.960 0.000 2.159 7 G HA2 -0.416 3.030 3.960 -0.857 0.000 0.256 7 G HA3 -0.416 3.240 3.960 -0.506 0.000 0.256 7 G C -0.462 174.228 174.900 -0.350 0.000 0.977 7 G CA -0.198 44.511 45.100 -0.651 0.000 0.652 7 G HN 0.530 8.030 8.290 -1.317 0.000 0.531 8 S N 0.234 115.755 115.700 -0.298 0.000 2.558 8 S HA -0.146 4.241 4.470 -0.137 0.000 0.288 8 S C 0.473 175.002 174.600 -0.117 0.000 1.318 8 S CA 0.316 58.414 58.200 -0.170 0.000 1.056 8 S CB 0.799 63.908 63.200 -0.151 0.000 0.853 8 S HN -0.691 7.336 8.310 -0.384 0.053 0.505 9 E N 2.591 122.746 120.200 -0.075 0.000 2.153 9 E HA -0.321 4.011 4.350 -0.030 0.000 0.194 9 E C -0.170 176.420 176.600 -0.018 0.000 0.988 9 E CA 2.772 59.150 56.400 -0.037 0.000 0.811 9 E CB 0.046 29.728 29.700 -0.030 0.000 0.746 9 E HN 0.583 8.899 8.360 -0.073 0.000 0.466 10 D N -6.277 114.103 120.400 -0.033 0.000 2.559 10 D HA 0.028 4.667 4.640 -0.003 0.000 0.234 10 D C 0.758 177.034 176.300 -0.040 0.000 1.226 10 D CA -1.679 52.309 54.000 -0.020 0.000 0.830 10 D CB -1.590 39.201 40.800 -0.015 0.000 1.028 10 D HN -0.155 8.160 8.370 -0.046 0.027 0.492 11 I N 0.846 121.367 120.570 -0.081 0.000 2.335 11 I HA -0.467 3.605 4.170 -0.165 0.000 0.251 11 I C 0.009 176.052 176.117 -0.124 0.000 1.129 11 I CA 3.688 64.889 61.300 -0.165 0.000 1.402 11 I CB 0.341 38.139 38.000 -0.337 0.000 1.069 11 I HN -0.912 7.184 8.210 -0.072 0.070 0.424 12 E N -1.795 118.395 120.200 -0.016 0.000 2.204 12 E HA -0.323 4.085 4.350 0.097 0.000 0.194 12 E C 1.052 177.708 176.600 0.093 0.000 0.989 12 E CA 2.649 59.106 56.400 0.094 0.000 0.824 12 E CB -1.295 28.511 29.700 0.177 0.000 0.756 12 E HN 0.503 8.847 8.360 0.006 0.019 0.477 13 N N 0.184 118.910 118.700 0.042 0.000 2.171 13 N HA -0.095 4.680 4.740 0.059 0.000 0.184 13 N C 2.434 177.959 175.510 0.025 0.000 1.021 13 N CA 2.546 55.619 53.050 0.039 0.000 0.854 13 N CB 0.302 38.802 38.487 0.022 0.000 0.994 13 N HN -0.464 7.910 8.380 0.023 0.020 0.426 14 T N 3.644 118.191 114.554 -0.012 0.000 2.746 14 T HA -0.339 4.007 4.350 -0.008 0.000 0.267 14 T C 1.155 175.841 174.700 -0.025 0.000 1.039 14 T CA 3.919 66.005 62.100 -0.024 0.000 1.142 14 T CB 0.096 68.933 68.868 -0.052 0.000 0.866 14 T HN -0.485 7.740 8.240 -0.026 0.000 0.444 15 L N -2.308 118.882 121.223 -0.055 0.000 2.592 15 L HA 0.074 4.390 4.340 -0.040 0.000 0.227 15 L C -1.074 175.902 176.870 0.177 0.000 1.127 15 L CA -0.755 54.058 54.840 -0.046 0.000 0.884 15 L CB -0.219 41.609 42.059 -0.384 0.000 1.065 15 L HN -0.505 7.676 8.230 -0.080 0.000 0.457 16 A N -1.373 121.553 122.820 0.177 0.000 2.567 16 A HA -0.129 4.371 4.320 0.302 0.000 0.240 16 A C -0.048 177.635 177.584 0.166 0.000 1.053 16 A CA 1.353 53.516 52.037 0.209 0.000 0.755 16 A CB 0.135 19.212 19.000 0.128 0.000 0.978 16 A HN -0.940 7.109 8.150 0.115 0.171 0.507 17 K N -2.041 118.462 120.400 0.172 0.000 3.349 17 K HA -0.473 3.907 4.320 0.100 0.000 0.310 17 K C -0.062 176.611 176.600 0.122 0.000 1.267 17 K CA 0.924 57.280 56.287 0.115 0.000 0.920 17 K CB -2.019 30.524 32.500 0.071 0.000 1.240 17 K HN 0.205 8.573 8.250 0.197 0.000 0.453 18 M N 0.644 120.345 119.600 0.168 0.000 2.260 18 M HA -0.219 4.313 4.480 0.086 0.000 0.348 18 M C -0.866 175.504 176.300 0.116 0.000 1.342 18 M CA 1.145 56.521 55.300 0.126 0.000 1.040 18 M CB 0.653 33.327 32.600 0.123 0.000 1.810 18 M HN -0.609 7.763 8.290 0.231 0.056 0.453 19 D N 1.751 122.194 120.400 0.072 0.000 2.377 19 D HA -0.050 4.633 4.640 0.072 0.000 0.245 19 D C 0.334 176.674 176.300 0.067 0.000 1.196 19 D CA -1.028 53.010 54.000 0.064 0.000 0.962 19 D CB 1.270 42.095 40.800 0.042 0.000 1.127 19 D HN -0.229 8.175 8.370 0.055 0.000 0.471 20 D N 0.460 120.897 120.400 0.062 0.000 2.123 20 D HA -0.306 4.384 4.640 0.083 0.000 0.196 20 D C 2.387 178.712 176.300 0.042 0.000 0.992 20 D CA 3.944 57.982 54.000 0.063 0.000 0.833 20 D CB -0.430 40.405 40.800 0.058 0.000 0.954 20 D HN 0.390 8.793 8.370 0.055 0.000 0.455 21 G N -0.689 108.127 108.800 0.027 0.000 2.476 21 G HA2 -0.279 3.687 3.960 0.009 0.000 0.218 21 G HA3 -0.279 3.687 3.960 0.009 0.000 0.218 21 G C 1.083 175.980 174.900 -0.005 0.000 1.164 21 G CA 1.985 47.091 45.100 0.010 0.000 0.768 21 G HN 0.047 8.391 8.290 0.028 -0.037 0.560 22 Q N 1.206 121.005 119.800 -0.002 0.000 2.084 22 Q HA -0.330 3.987 4.340 -0.038 0.000 0.202 22 Q C 3.059 179.034 176.000 -0.041 0.000 0.978 22 Q CA 2.308 58.097 55.803 -0.023 0.000 0.844 22 Q CB -0.170 28.562 28.738 -0.010 0.000 0.898 22 Q HN -0.352 8.239 8.270 0.010 -0.315 0.426 23 L N 0.841 122.059 121.223 -0.008 0.000 2.127 23 L HA -0.259 4.044 4.340 -0.061 0.000 0.211 23 L C 1.637 178.468 176.870 -0.064 0.000 1.089 23 L CA 2.763 57.590 54.840 -0.022 0.000 0.757 23 L CB -0.038 42.065 42.059 0.072 0.000 0.899 23 L HN -0.160 8.083 8.230 0.021 0.000 0.434 24 D N -3.260 117.118 120.400 -0.037 0.000 2.350 24 D HA -0.132 4.480 4.640 -0.046 0.000 0.216 24 D C 1.142 177.391 176.300 -0.085 0.000 0.968 24 D CA 1.975 55.947 54.000 -0.047 0.000 0.894 24 D CB -0.475 40.316 40.800 -0.015 0.000 0.909 24 D HN -0.439 7.906 8.370 -0.015 0.017 0.520 25 G N -2.803 105.932 108.800 -0.108 0.000 2.985 25 G HA2 -0.011 3.879 3.960 -0.116 0.000 0.209 25 G HA3 -0.011 3.868 3.960 -0.136 0.000 0.209 25 G C -0.484 174.294 174.900 -0.203 0.000 1.165 25 G CA -0.332 44.685 45.100 -0.138 0.000 0.776 25 G HN -0.359 7.700 8.290 -0.098 0.172 0.541 26 L N -0.658 120.396 121.223 -0.282 0.000 2.452 26 L HA -0.140 3.943 4.340 -0.428 0.000 0.267 26 L C -0.242 176.385 176.870 -0.405 0.000 1.188 26 L CA -0.062 54.493 54.840 -0.475 0.000 0.821 26 L CB 0.416 41.974 42.059 -0.835 0.000 1.102 26 L HN -0.879 7.145 8.230 -0.256 0.053 0.470 27 A N 0.008 122.611 122.820 -0.361 0.000 2.206 27 A HA -0.070 4.199 4.320 -0.084 0.000 0.211 27 A C -0.924 176.659 177.584 -0.002 0.000 1.158 27 A CA 1.059 53.035 52.037 -0.103 0.000 0.761 27 A CB 0.854 19.900 19.000 0.077 0.000 0.801 27 A HN 0.652 8.565 8.150 -0.394 0.000 0.473 28 F N -6.299 113.668 119.950 0.029 0.000 2.620 28 F HA 0.232 4.784 4.527 0.042 0.000 0.320 28 F C -0.825 175.034 175.800 0.098 0.000 1.069 28 F CA -3.492 54.554 58.000 0.077 0.000 0.953 28 F CB 1.777 40.893 39.000 0.193 0.000 1.322 28 F HN -1.011 6.695 8.300 -0.865 0.075 0.479 29 G N -1.288 107.709 108.800 0.328 0.000 2.441 29 G HA2 -0.060 4.250 3.960 0.076 0.000 0.243 29 G HA3 -0.060 4.417 3.960 0.199 -0.397 0.243 29 G C -2.039 173.098 174.900 0.394 0.000 1.281 29 G CA -0.310 44.922 45.100 0.220 0.000 0.854 29 G HN 0.303 8.812 8.290 0.366 0.000 0.560 30 A N 4.624 127.568 122.820 0.207 0.000 2.408 30 A HA 0.723 5.471 4.320 0.475 -0.143 0.295 30 A C -2.208 175.459 177.584 0.138 0.000 1.040 30 A CA -0.999 51.239 52.037 0.336 0.000 0.707 30 A CB 3.253 22.484 19.000 0.386 0.000 1.235 30 A HN 0.140 8.616 8.150 0.051 -0.296 0.418 31 I N 2.275 122.911 120.570 0.110 0.000 2.545 31 I HA 0.420 4.797 4.170 0.056 -0.173 0.292 31 I C -1.786 174.348 176.117 0.030 0.000 1.040 31 I CA -1.321 59.991 61.300 0.020 0.000 1.068 31 I CB 4.290 42.202 38.000 -0.146 0.000 1.251 31 I HN 0.521 8.789 8.210 0.097 0.000 0.424 32 Q N 6.582 126.335 119.800 -0.079 0.000 2.322 32 Q HA 0.578 4.769 4.340 -0.501 -0.151 0.265 32 Q C -1.687 174.183 176.000 -0.216 0.000 0.985 32 Q CA -1.601 53.970 55.803 -0.387 0.000 0.849 32 Q CB 3.080 31.392 28.738 -0.711 0.000 1.274 32 Q HN 0.208 8.366 8.270 -0.008 0.107 0.449 33 L N 5.945 127.080 121.223 -0.148 0.000 2.342 33 L HA 0.918 5.430 4.340 -0.049 -0.201 0.271 33 L C -0.558 176.388 176.870 0.128 0.000 1.008 33 L CA -2.151 52.686 54.840 -0.005 0.000 0.818 33 L CB 2.942 45.015 42.059 0.022 0.000 1.296 33 L HN 0.762 8.896 8.230 -0.160 0.000 0.427 34 D N 0.643 121.124 120.400 0.134 0.000 2.414 34 D HA 0.162 4.912 4.640 0.183 0.000 0.251 34 D C 1.755 178.264 176.300 0.349 0.000 1.252 34 D CA -1.379 52.738 54.000 0.195 0.000 0.999 34 D CB 0.572 41.435 40.800 0.106 0.000 1.093 34 D HN 0.048 8.466 8.370 0.081 0.000 0.515 35 G N -3.698 105.273 108.800 0.285 0.000 2.509 35 G HA2 -0.228 3.762 3.960 0.050 0.000 0.218 35 G HA3 -0.228 3.810 3.960 0.130 0.000 0.218 35 G C -0.061 174.988 174.900 0.249 0.000 1.124 35 G CA 1.617 46.829 45.100 0.187 0.000 0.776 35 G HN 0.543 8.972 8.290 0.231 0.000 0.547 36 D N -0.961 119.589 120.400 0.250 0.000 2.349 36 D HA -0.067 4.730 4.640 0.262 0.000 0.215 36 D C 0.068 176.565 176.300 0.330 0.000 1.016 36 D CA 0.435 54.588 54.000 0.255 0.000 0.870 36 D CB 0.748 41.640 40.800 0.153 0.000 0.917 36 D HN -0.699 7.933 8.370 0.208 -0.138 0.524 37 G N -2.133 106.877 108.800 0.350 0.000 2.159 37 G HA2 -0.408 3.596 3.960 0.074 0.000 0.227 37 G HA3 -0.408 3.730 3.960 0.296 0.000 0.227 37 G C -0.846 174.071 174.900 0.028 0.000 0.986 37 G CA -0.206 45.007 45.100 0.188 0.000 0.651 37 G HN -0.149 8.291 8.290 0.387 0.082 0.523 38 N N 1.067 119.802 118.700 0.059 0.000 2.513 38 N HA 0.062 4.955 4.740 -0.015 -0.162 0.268 38 N C -0.402 175.097 175.510 -0.018 0.000 1.180 38 N CA 0.550 53.605 53.050 0.007 0.000 0.948 38 N CB 0.944 39.443 38.487 0.020 0.000 1.083 38 N HN -0.431 8.287 8.380 0.105 -0.276 0.455 39 I N 2.016 122.565 120.570 -0.035 0.000 2.396 39 I HA -0.117 4.144 4.170 -0.052 -0.121 0.289 39 I C 0.415 176.520 176.117 -0.020 0.000 1.056 39 I CA 1.379 62.660 61.300 -0.032 0.000 1.365 39 I CB -0.636 37.355 38.000 -0.015 0.000 1.407 39 I HN 0.285 8.472 8.210 -0.038 0.000 0.509 40 L N 8.188 129.393 121.223 -0.030 0.000 2.316 40 L HA 0.031 4.359 4.340 -0.021 0.000 0.207 40 L C 0.288 177.158 176.870 -0.001 0.000 1.070 40 L CA 1.211 56.032 54.840 -0.031 0.000 0.820 40 L CB 0.852 42.866 42.059 -0.076 0.000 0.992 40 L HN 0.814 9.015 8.230 -0.049 0.000 0.466 41 Q N -5.437 114.377 119.800 0.023 0.000 2.379 41 Q HA 0.247 4.649 4.340 0.103 0.000 0.278 41 Q C -2.256 173.861 176.000 0.194 0.000 1.068 41 Q CA -0.840 55.022 55.803 0.098 0.000 0.816 41 Q CB 4.947 33.750 28.738 0.108 0.000 1.387 41 Q HN -0.775 7.495 8.270 -0.001 0.000 0.413 42 Y N 2.828 123.162 120.300 0.057 0.000 2.298 42 Y HA 0.227 4.954 4.550 0.081 -0.128 0.322 42 Y C -1.823 174.124 175.900 0.078 0.000 1.138 42 Y CA -0.671 57.469 58.100 0.068 0.000 1.127 42 Y CB 2.614 41.101 38.460 0.045 0.000 1.178 42 Y HN 0.347 8.768 8.280 0.235 0.000 0.428 43 N N 5.567 124.257 118.700 -0.017 0.000 2.447 43 N HA 0.197 5.093 4.740 0.069 -0.114 0.271 43 N C -0.278 175.236 175.510 0.007 0.000 1.226 43 N CA -1.758 51.303 53.050 0.018 0.000 0.980 43 N CB 2.189 40.672 38.487 -0.007 0.000 1.206 43 N HN -0.266 8.031 8.380 -0.139 0.000 0.558 44 A N -0.988 121.842 122.820 0.018 0.000 1.902 44 A HA -0.299 4.061 4.320 0.066 0.000 0.217 44 A C 1.112 178.704 177.584 0.014 0.000 1.181 44 A CA 3.684 55.739 52.037 0.030 0.000 0.623 44 A CB -0.528 18.480 19.000 0.015 0.000 0.818 44 A HN 0.047 8.415 8.150 0.007 -0.214 0.443 45 A N -2.004 120.804 122.820 -0.021 0.000 1.972 45 A HA -0.306 4.016 4.320 0.004 0.000 0.219 45 A C 1.751 179.344 177.584 0.015 0.000 1.169 45 A CA 2.629 54.661 52.037 -0.008 0.000 0.635 45 A CB -0.955 18.024 19.000 -0.036 0.000 0.810 45 A HN 0.095 8.220 8.150 -0.042 0.000 0.446 46 E N -0.371 119.807 120.200 -0.038 0.000 2.106 46 E HA -0.301 4.068 4.350 0.032 0.000 0.192 46 E C 2.254 178.879 176.600 0.042 0.000 0.984 46 E CA 2.410 58.767 56.400 -0.071 0.000 0.806 46 E CB -0.425 29.014 29.700 -0.435 0.000 0.750 46 E HN -0.281 8.298 8.360 -0.075 -0.264 0.458 47 G N -1.572 107.285 108.800 0.095 0.000 2.432 47 G HA2 -0.336 3.969 3.960 0.355 0.000 0.219 47 G HA3 -0.336 3.842 3.960 0.230 -0.080 0.219 47 G C 1.431 176.419 174.900 0.148 0.000 1.135 47 G CA 2.119 47.356 45.100 0.228 0.000 0.767 47 G HN -0.315 8.000 8.290 0.041 0.000 0.550 48 D N 2.016 122.474 120.400 0.097 0.000 2.144 48 D HA -0.184 4.501 4.640 0.075 0.000 0.200 48 D C 2.403 178.757 176.300 0.090 0.000 0.978 48 D CA 2.933 56.979 54.000 0.077 0.000 0.833 48 D CB -0.329 40.501 40.800 0.050 0.000 0.961 48 D HN -0.341 7.964 8.370 0.080 0.113 0.470 49 I N -2.241 118.394 120.570 0.108 0.000 2.252 49 I HA -0.323 3.904 4.170 0.096 0.000 0.245 49 I C 1.559 177.786 176.117 0.182 0.000 1.102 49 I CA 3.099 64.476 61.300 0.130 0.000 1.385 49 I CB 0.474 38.559 38.000 0.140 0.000 1.064 49 I HN -0.474 7.636 8.210 0.104 0.163 0.414 50 T N -6.257 108.430 114.554 0.221 0.000 2.990 50 T HA 0.195 4.708 4.350 0.272 0.000 0.250 50 T C 0.759 175.561 174.700 0.170 0.000 1.041 50 T CA -0.108 62.142 62.100 0.250 0.000 1.010 50 T CB 2.207 71.265 68.868 0.317 0.000 1.003 50 T HN -0.263 8.103 8.240 0.210 0.000 0.499 51 G N 1.004 109.892 108.800 0.146 0.000 2.199 51 G HA2 -0.474 3.558 3.960 0.088 0.000 0.254 51 G HA3 -0.474 3.534 3.960 0.079 0.000 0.254 51 G C -0.366 174.593 174.900 0.098 0.000 0.982 51 G CA 0.462 45.623 45.100 0.101 0.000 0.632 51 G HN -0.114 8.268 8.290 0.153 0.000 0.529 52 R N 0.355 120.940 120.500 0.141 0.000 2.490 52 R HA 0.016 4.373 4.340 0.028 0.000 0.278 52 R C -0.687 175.673 176.300 0.101 0.000 1.069 52 R CA -0.743 55.404 56.100 0.078 0.000 1.080 52 R CB 0.350 30.650 30.300 0.000 0.000 1.030 52 R HN -0.511 7.814 8.270 0.199 0.065 0.491 53 D N 4.933 125.342 120.400 0.016 0.000 2.365 53 D HA 0.317 4.957 4.640 0.000 0.000 0.237 53 D C -0.250 176.049 176.300 -0.001 0.000 1.190 53 D CA -2.526 51.490 54.000 0.027 0.000 0.867 53 D CB 0.859 41.661 40.800 0.003 0.000 1.050 53 D HN -0.054 nan 8.370 nan 0.000 0.491 54 P HA -0.322 4.173 4.420 0.126 0.000 0.216 54 P C 0.589 177.891 177.300 0.004 0.000 1.157 54 P CA 1.693 64.873 63.100 0.132 0.000 0.880 54 P CB 0.561 32.417 31.700 0.259 0.000 0.791 55 K N -4.871 115.539 120.400 0.017 0.000 2.362 55 K HA -0.241 4.082 4.320 0.005 0.000 0.200 55 K C 2.005 178.583 176.600 -0.037 0.000 1.046 55 K CA 2.059 58.344 56.287 -0.003 0.000 0.952 55 K CB -0.713 31.792 32.500 0.007 0.000 0.753 55 K HN -0.392 7.975 8.250 0.034 -0.097 0.466 56 Q N -2.570 117.194 119.800 -0.060 0.000 2.311 56 Q HA -0.170 4.136 4.340 -0.057 0.000 0.203 56 Q C 1.243 177.171 176.000 -0.120 0.000 0.954 56 Q CA 2.141 57.899 55.803 -0.075 0.000 0.885 56 Q CB 0.669 29.367 28.738 -0.066 0.000 0.963 56 Q HN -0.200 7.891 8.270 -0.054 0.146 0.471 57 V N -5.871 113.924 119.914 -0.197 0.000 3.471 57 V HA 0.091 4.088 4.120 -0.205 0.000 0.258 57 V C 0.045 176.026 176.094 -0.189 0.000 1.192 57 V CA -0.051 62.091 62.300 -0.263 0.000 1.116 57 V CB 0.939 32.452 31.823 -0.517 0.000 0.792 57 V HN -0.669 7.290 8.190 -0.213 0.103 0.459 58 I N 0.901 121.395 120.570 -0.127 0.000 2.683 58 I HA -0.634 3.603 4.170 -0.049 -0.097 0.286 58 I C 0.411 176.497 176.117 -0.052 0.000 1.175 58 I CA 2.388 63.655 61.300 -0.056 0.000 1.429 58 I CB -0.795 37.199 38.000 -0.010 0.000 1.371 58 I HN -0.656 7.479 8.210 -0.125 0.000 0.569 59 G N 5.802 114.577 108.800 -0.042 0.000 2.213 59 G HA2 -0.355 3.589 3.960 -0.026 0.000 0.236 59 G HA3 -0.355 3.584 3.960 -0.033 0.000 0.236 59 G C -0.710 174.162 174.900 -0.046 0.000 0.991 59 G CA -0.338 44.741 45.100 -0.036 0.000 0.629 59 G HN 0.483 8.751 8.290 -0.037 0.000 0.517 60 K N 0.335 120.694 120.400 -0.069 0.000 2.090 60 K HA -0.003 4.276 4.320 -0.070 0.000 0.250 60 K C -1.616 174.937 176.600 -0.079 0.000 1.004 60 K CA -0.671 55.567 56.287 -0.081 0.000 0.919 60 K CB 1.462 33.893 32.500 -0.114 0.000 1.045 60 K HN -0.330 7.796 8.250 -0.080 0.076 0.471 61 N N 0.558 119.205 118.700 -0.090 0.000 2.422 61 N HA 0.036 4.867 4.740 -0.064 -0.130 0.264 61 N C 0.782 176.182 175.510 -0.183 0.000 1.063 61 N CA 0.004 52.998 53.050 -0.094 0.000 0.959 61 N CB 1.588 40.035 38.487 -0.067 0.000 1.087 61 N HN -0.017 8.645 8.380 -0.092 -0.338 0.483 62 F N 8.103 127.787 119.950 -0.445 0.000 2.134 62 F HA -0.297 3.919 4.527 -0.517 0.000 0.299 62 F C 0.695 176.018 175.800 -0.795 0.000 1.097 62 F CA 4.317 61.907 58.000 -0.683 0.000 1.264 62 F CB 0.504 38.921 39.000 -0.972 0.000 1.001 62 F HN 0.572 8.798 8.300 -0.123 0.000 0.479 63 F N -3.533 116.158 119.950 -0.431 0.000 2.335 63 F HA -0.016 4.081 4.527 -0.717 0.000 0.296 63 F C 2.156 177.645 175.800 -0.519 0.000 1.091 63 F CA 2.241 59.854 58.000 -0.645 0.000 1.399 63 F CB -0.021 38.337 39.000 -1.070 0.000 1.067 63 F HN -0.521 7.672 8.300 -0.465 -0.172 0.520 64 K N -1.196 119.064 120.400 -0.233 0.000 2.067 64 K HA -0.198 4.020 4.320 -0.171 0.000 0.203 64 K C 0.575 177.032 176.600 -0.237 0.000 1.048 64 K CA 2.756 58.930 56.287 -0.188 0.000 0.954 64 K CB 0.404 32.837 32.500 -0.112 0.000 0.737 64 K HN -0.391 8.022 8.250 -0.209 -0.288 0.444 65 D N -3.661 116.580 120.400 -0.265 0.000 2.840 65 D HA 0.126 4.638 4.640 -0.213 0.000 0.277 65 D C 1.369 177.484 176.300 -0.308 0.000 1.066 65 D CA 1.745 55.600 54.000 -0.242 0.000 0.979 65 D CB 1.818 42.515 40.800 -0.171 0.000 1.157 65 D HN -0.451 7.751 8.370 -0.280 0.000 0.466 66 V N -0.507 119.185 119.914 -0.369 0.000 2.346 66 V HA -0.157 3.813 4.120 -0.250 0.000 0.244 66 V C 0.316 176.109 176.094 -0.502 0.000 1.037 66 V CA 2.269 64.347 62.300 -0.370 0.000 1.029 66 V CB 0.537 32.154 31.823 -0.345 0.000 0.663 66 V HN -0.551 7.407 8.190 -0.386 0.000 0.454 67 A N -4.349 117.958 122.820 -0.854 0.000 3.248 67 A HA 0.608 4.512 4.320 -0.694 0.000 0.315 67 A C -2.774 174.325 177.584 -0.808 0.000 0.974 67 A CA -2.779 48.654 52.037 -1.006 0.000 0.939 67 A CB -0.411 17.432 19.000 -1.927 0.000 1.061 67 A HN 0.066 7.663 8.150 -0.922 0.000 0.481 68 P HA 0.079 4.441 4.420 -0.418 -0.193 0.225 68 P C 0.690 177.806 177.300 -0.306 0.000 1.148 68 P CA 1.862 64.674 63.100 -0.480 0.000 0.779 68 P CB -0.227 31.124 31.700 -0.582 0.000 0.780 69 C N -6.387 112.762 119.300 -0.252 0.000 2.491 69 C HA -0.063 4.404 4.460 0.011 0.000 0.277 69 C C 1.215 176.255 174.990 0.084 0.000 1.455 69 C CA 0.868 59.878 59.018 -0.014 0.000 1.758 69 C CB -2.113 25.694 27.740 0.111 0.000 1.745 69 C HN 0.228 8.189 8.230 -0.319 0.077 0.558 70 T N -2.937 111.504 114.554 -0.189 0.000 3.086 70 T HA -0.059 4.208 4.350 -0.138 0.000 0.250 70 T C -1.151 173.589 174.700 0.066 0.000 1.074 70 T CA -0.269 61.668 62.100 -0.270 0.000 0.988 70 T CB -0.101 68.150 68.868 -1.029 0.000 0.988 70 T HN 0.480 8.273 8.240 -0.357 0.233 0.530 71 D N 2.379 122.810 120.400 0.052 0.000 2.517 71 D HA 0.097 4.869 4.640 0.221 0.000 0.220 71 D C -1.382 175.029 176.300 0.185 0.000 1.158 71 D CA -0.741 53.342 54.000 0.138 0.000 0.992 71 D CB -0.775 40.036 40.800 0.017 0.000 1.058 71 D HN -0.479 7.516 8.370 -0.039 0.352 0.516 72 S N 3.532 119.376 115.700 0.240 0.000 2.587 72 S HA 0.355 4.913 4.470 0.148 0.000 0.269 72 S C -1.880 172.815 174.600 0.157 0.000 1.154 72 S CA -1.759 56.559 58.200 0.197 0.000 0.824 72 S CB 0.625 63.987 63.200 0.269 0.000 1.118 72 S HN -0.614 7.847 8.310 0.291 0.024 0.462 73 P HA -0.148 4.262 4.420 -0.018 0.000 0.219 73 P C 0.322 177.649 177.300 0.045 0.000 1.146 73 P CA 2.668 65.786 63.100 0.030 0.000 0.808 73 P CB 0.210 31.917 31.700 0.012 0.000 0.779 74 E N -5.118 115.154 120.200 0.120 0.000 2.427 74 E HA -0.170 4.159 4.350 -0.035 0.000 0.196 74 E C 0.050 176.640 176.600 -0.016 0.000 1.028 74 E CA 2.697 59.145 56.400 0.079 0.000 0.864 74 E CB -0.429 29.422 29.700 0.252 0.000 0.813 74 E HN 0.315 8.741 8.360 0.173 0.038 0.514 75 F N -0.759 119.173 119.950 -0.030 0.000 1.941 75 F HA 0.128 4.571 4.527 -0.141 0.000 0.230 75 F C -0.056 175.827 175.800 0.139 0.000 1.181 75 F CA 0.596 58.589 58.000 -0.012 0.000 1.294 75 F CB 1.867 40.792 39.000 -0.124 0.000 1.748 75 F HN -0.636 7.786 8.300 0.288 0.050 0.419 76 Y N 1.979 122.445 120.300 0.277 0.000 2.151 76 Y HA -0.419 3.793 4.550 -0.563 0.000 0.284 76 Y C 2.111 177.939 175.900 -0.120 0.000 1.166 76 Y CA 1.899 59.836 58.100 -0.273 0.000 1.163 76 Y CB -0.198 37.928 38.460 -0.557 0.000 0.974 76 Y HN 0.197 8.786 8.280 0.516 0.000 0.511 77 G N -3.489 105.268 108.800 -0.071 0.000 2.422 77 G HA2 -0.426 3.329 3.960 -0.341 0.000 0.218 77 G HA3 -0.426 3.544 3.960 -0.133 -0.090 0.218 77 G C 1.072 175.906 174.900 -0.110 0.000 1.146 77 G CA 2.187 47.177 45.100 -0.184 0.000 0.769 77 G HN 0.122 8.436 8.290 0.040 0.000 0.547 78 K N 2.052 122.432 120.400 -0.033 0.000 2.057 78 K HA -0.327 3.958 4.320 -0.059 0.000 0.207 78 K C 2.047 178.664 176.600 0.028 0.000 1.049 78 K CA 2.925 59.196 56.287 -0.027 0.000 0.931 78 K CB -0.293 32.161 32.500 -0.078 0.000 0.714 78 K HN -0.812 7.432 8.250 -0.010 0.000 0.440 79 F N 1.350 121.297 119.950 -0.006 0.000 2.069 79 F HA -0.442 4.098 4.527 0.022 0.000 0.298 79 F C 0.894 176.605 175.800 -0.149 0.000 1.113 79 F CA 3.919 61.919 58.000 0.000 0.000 1.214 79 F CB 0.205 39.309 39.000 0.175 0.000 0.978 79 F HN -0.242 8.249 8.300 0.318 0.000 0.474 80 K N -1.882 118.449 120.400 -0.116 0.000 2.148 80 K HA -0.354 3.763 4.320 -0.338 0.000 0.204 80 K C 2.064 178.496 176.600 -0.280 0.000 1.050 80 K CA 2.850 58.977 56.287 -0.267 0.000 0.942 80 K CB -0.977 31.330 32.500 -0.322 0.000 0.724 80 K HN 0.183 8.415 8.250 -0.031 0.000 0.446 81 E N 0.518 120.589 120.200 -0.214 0.000 2.077 81 E HA -0.308 3.951 4.350 -0.151 0.000 0.193 81 E C 2.279 178.777 176.600 -0.170 0.000 0.989 81 E CA 2.762 59.065 56.400 -0.161 0.000 0.800 81 E CB -0.248 29.383 29.700 -0.115 0.000 0.746 81 E HN -0.460 7.772 8.360 -0.190 0.014 0.452 82 G N -0.962 107.710 108.800 -0.213 0.000 2.408 82 G HA2 -0.227 3.793 3.960 -0.092 0.000 0.217 82 G HA3 -0.227 3.630 3.960 -0.172 0.000 0.217 82 G C 1.556 176.299 174.900 -0.262 0.000 1.150 82 G CA 1.991 46.981 45.100 -0.183 0.000 0.776 82 G HN -0.420 7.734 8.290 -0.225 0.000 0.542 83 V N 2.753 122.316 119.914 -0.584 0.000 2.287 83 V HA -0.394 3.384 4.120 -0.571 0.000 0.248 83 V C 2.185 178.155 176.094 -0.207 0.000 1.053 83 V CA 3.041 64.991 62.300 -0.583 0.000 1.027 83 V CB -0.735 30.603 31.823 -0.809 0.000 0.646 83 V HN -0.206 7.547 8.190 -0.729 0.000 0.447 84 A N -1.305 121.402 122.820 -0.189 0.000 1.902 84 A HA -0.228 4.041 4.320 -0.084 0.000 0.217 84 A C 2.231 179.779 177.584 -0.060 0.000 1.181 84 A CA 2.697 54.673 52.037 -0.103 0.000 0.623 84 A CB -0.242 18.695 19.000 -0.106 0.000 0.818 84 A HN -0.218 7.789 8.150 -0.239 0.000 0.443 85 S N -2.537 113.128 115.700 -0.059 0.000 2.453 85 S HA -0.070 4.386 4.470 -0.024 0.000 0.231 85 S C 1.318 175.920 174.600 0.003 0.000 1.005 85 S CA 1.361 59.545 58.200 -0.026 0.000 0.949 85 S CB 0.710 63.896 63.200 -0.023 0.000 0.774 85 S HN -0.312 7.946 8.310 -0.086 0.000 0.510 86 G N 1.544 110.360 108.800 0.028 0.000 2.160 86 G HA2 -0.429 3.609 3.960 0.130 0.000 0.244 86 G HA3 -0.429 3.559 3.960 0.047 0.000 0.244 86 G C -2.070 172.874 174.900 0.073 0.000 1.022 86 G CA 0.406 45.549 45.100 0.073 0.000 0.741 86 G HN -0.036 8.108 8.290 0.010 0.151 0.508 87 N N -2.267 116.481 118.700 0.080 0.000 2.406 87 N HA 0.167 4.949 4.740 0.070 0.000 0.283 87 N C -2.734 172.827 175.510 0.086 0.000 1.074 87 N CA 0.151 53.243 53.050 0.070 0.000 0.916 87 N CB 4.020 42.531 38.487 0.040 0.000 1.639 87 N HN -0.457 7.936 8.380 0.068 0.029 0.485 88 L N 0.735 122.026 121.223 0.112 0.000 2.588 88 L HA 0.230 4.622 4.340 0.086 0.000 0.263 88 L C -2.765 174.184 176.870 0.132 0.000 0.935 88 L CA 0.521 55.432 54.840 0.118 0.000 0.891 88 L CB 4.285 46.438 42.059 0.156 0.000 1.318 88 L HN 0.082 8.377 8.230 0.109 0.000 0.409 89 N N 6.732 125.515 118.700 0.138 0.000 2.875 89 N HA 0.581 5.631 4.740 0.210 -0.184 0.253 89 N C -2.006 173.627 175.510 0.205 0.000 1.296 89 N CA 0.400 53.562 53.050 0.187 0.000 0.816 89 N CB 1.121 39.706 38.487 0.163 0.000 1.504 89 N HN 0.254 8.708 8.380 0.123 0.000 0.582 90 T N 5.074 119.796 114.554 0.280 0.000 2.916 90 T HA 0.369 4.846 4.350 0.211 0.000 0.305 90 T C -2.569 172.342 174.700 0.351 0.000 1.119 90 T CA -0.862 61.405 62.100 0.278 0.000 1.008 90 T CB 1.604 70.628 68.868 0.260 0.000 1.129 90 T HN 0.537 8.968 8.240 0.318 0.000 0.480 91 M N 4.922 124.682 119.600 0.266 0.000 2.327 91 M HA 0.845 5.611 4.480 0.095 -0.229 0.298 91 M C -1.016 175.435 176.300 0.252 0.000 1.065 91 M CA -1.038 54.354 55.300 0.153 0.000 0.916 91 M CB 2.865 35.468 32.600 0.005 0.000 1.630 91 M HN 0.174 8.605 8.290 0.234 0.000 0.442 92 F N -0.268 119.744 119.950 0.103 0.000 2.678 92 F HA 0.497 5.079 4.527 0.092 0.000 0.308 92 F C -2.719 173.164 175.800 0.138 0.000 1.118 92 F CA -1.517 56.545 58.000 0.104 0.000 0.959 92 F CB 1.690 40.749 39.000 0.099 0.000 1.305 92 F HN 0.631 8.732 8.300 -0.332 0.000 0.443 93 E N 0.105 120.462 120.200 0.261 0.000 2.349 93 E HA 0.443 5.010 4.350 0.088 -0.164 0.265 93 E C -1.211 175.658 176.600 0.447 0.000 1.064 93 E CA -0.544 55.978 56.400 0.204 0.000 0.886 93 E CB 1.405 31.177 29.700 0.121 0.000 1.036 93 E HN 0.019 8.552 8.360 0.290 0.000 0.413 94 Y N 1.764 122.175 120.300 0.185 0.000 2.656 94 Y HA 0.244 5.007 4.550 0.355 0.000 0.334 94 Y C -2.507 173.516 175.900 0.205 0.000 1.179 94 Y CA -0.183 58.117 58.100 0.333 0.000 1.050 94 Y CB 4.924 43.763 38.460 0.630 0.000 1.308 94 Y HN 0.485 8.901 8.280 0.227 0.000 0.456 95 T N 4.914 119.516 114.554 0.079 0.000 2.786 95 T HA 0.376 4.974 4.350 0.134 -0.167 0.283 95 T C -1.140 173.840 174.700 0.467 0.000 0.992 95 T CA -0.359 61.837 62.100 0.160 0.000 0.954 95 T CB 0.815 69.701 68.868 0.029 0.000 0.934 95 T HN 0.167 8.189 8.240 -0.363 0.000 0.440 96 F N 7.553 127.645 119.950 0.237 0.000 2.445 96 F HA 0.057 4.758 4.527 0.289 0.000 0.359 96 F C -0.082 175.806 175.800 0.146 0.000 1.101 96 F CA -2.708 55.431 58.000 0.231 0.000 1.177 96 F CB 0.194 39.322 39.000 0.215 0.000 1.110 96 F HN 0.379 8.929 8.300 0.417 0.000 0.522 97 D N 0.847 121.413 120.400 0.277 0.000 2.704 97 D HA 0.041 4.783 4.640 0.169 0.000 0.291 97 D C -1.728 174.666 176.300 0.157 0.000 1.610 97 D CA -0.861 53.248 54.000 0.182 0.000 0.807 97 D CB 0.878 41.761 40.800 0.139 0.000 1.233 97 D HN 0.092 8.616 8.370 0.257 0.000 0.445 98 Y N 2.349 122.661 120.300 0.019 0.000 2.425 98 Y HA -0.096 4.444 4.550 -0.017 0.000 0.347 98 Y C -0.605 175.283 175.900 -0.020 0.000 0.976 98 Y CA 0.670 58.755 58.100 -0.025 0.000 1.190 98 Y CB 1.066 39.476 38.460 -0.083 0.000 1.136 98 Y HN -0.966 7.446 8.280 0.220 0.000 0.517 99 Q N 4.039 123.513 119.800 -0.543 0.000 2.457 99 Q HA -0.322 3.805 4.340 -0.354 0.000 0.283 99 Q C -1.886 174.001 176.000 -0.188 0.000 1.234 99 Q CA 1.248 56.782 55.803 -0.449 0.000 0.877 99 Q CB -2.794 25.533 28.738 -0.685 0.000 1.250 99 Q HN 0.702 8.686 8.270 -0.477 0.000 0.481 100 M N -7.784 111.766 119.600 -0.083 0.000 2.471 100 M HA 0.300 4.770 4.480 -0.015 0.000 0.284 100 M C -1.795 174.519 176.300 0.022 0.000 1.203 100 M CA -0.605 54.691 55.300 -0.006 0.000 0.915 100 M CB 3.060 35.691 32.600 0.051 0.000 1.734 100 M HN -0.946 7.277 8.290 -0.077 0.021 0.485 101 T N 3.269 117.841 114.554 0.029 0.000 2.905 101 T HA 0.051 4.416 4.350 0.025 0.000 0.299 101 T C -1.600 173.138 174.700 0.063 0.000 1.024 101 T CA 0.405 62.526 62.100 0.036 0.000 1.151 101 T CB -0.421 68.466 68.868 0.030 0.000 0.987 101 T HN 0.479 8.735 8.240 0.027 0.000 0.535 102 P HA 0.105 5.020 4.420 0.118 -0.424 0.264 102 P C -0.915 176.431 177.300 0.077 0.000 1.193 102 P CA 0.384 63.535 63.100 0.085 0.000 0.763 102 P CB 0.535 32.271 31.700 0.061 0.000 0.810 103 T N 6.721 121.338 114.554 0.105 0.000 2.890 103 T HA 0.194 4.563 4.350 0.032 0.000 0.295 103 T C -1.680 173.018 174.700 -0.003 0.000 0.993 103 T CA -0.719 61.414 62.100 0.054 0.000 0.979 103 T CB 2.573 71.489 68.868 0.079 0.000 0.967 103 T HN 0.297 8.630 8.240 0.156 0.000 0.441 104 K N 8.990 129.371 120.400 -0.032 0.000 2.276 104 K HA 0.369 4.828 4.320 -0.042 -0.164 0.283 104 K C -0.656 175.861 176.600 -0.139 0.000 1.044 104 K CA -0.090 56.162 56.287 -0.058 0.000 0.944 104 K CB 1.115 33.599 32.500 -0.027 0.000 1.012 104 K HN 0.543 8.781 8.250 -0.019 0.000 0.472 105 V N 0.145 119.942 119.914 -0.195 0.000 3.130 105 V HA 0.802 4.889 4.120 -0.226 -0.102 0.310 105 V C -2.455 173.542 176.094 -0.162 0.000 1.158 105 V CA -3.439 58.704 62.300 -0.262 0.000 1.029 105 V CB 3.838 35.334 31.823 -0.545 0.000 1.057 105 V HN 0.720 8.825 8.190 -0.142 0.000 0.436 106 K N 0.987 121.270 120.400 -0.196 0.000 2.185 106 K HA 0.266 4.641 4.320 -0.096 -0.112 0.269 106 K C -1.511 175.059 176.600 -0.049 0.000 0.987 106 K CA -1.315 54.886 56.287 -0.143 0.000 0.865 106 K CB 2.086 34.458 32.500 -0.212 0.000 1.090 106 K HN 0.315 8.415 8.250 -0.251 0.000 0.450 107 V N 5.642 125.476 119.914 -0.134 0.000 2.513 107 V HA 0.739 5.137 4.120 0.114 -0.209 0.299 107 V C -1.692 174.344 176.094 -0.096 0.000 1.035 107 V CA -2.266 59.927 62.300 -0.178 0.000 0.889 107 V CB 2.108 33.466 31.823 -0.775 0.000 0.988 107 V HN 0.687 8.713 8.190 -0.273 0.000 0.440 108 H N 8.170 127.235 119.070 -0.009 0.000 2.800 108 H HA 0.616 5.316 4.556 -0.075 -0.189 0.322 108 H C -1.364 173.985 175.328 0.036 0.000 0.979 108 H CA -2.629 53.384 56.048 -0.058 0.000 1.277 108 H CB 3.099 32.679 29.762 -0.303 0.000 1.484 108 H HN 0.723 9.173 8.280 0.283 0.000 0.512 109 M N 8.228 127.875 119.600 0.078 0.000 2.238 109 M HA 0.788 5.456 4.480 -0.055 -0.221 0.350 109 M C -1.562 174.732 176.300 -0.011 0.000 1.138 109 M CA -0.671 54.650 55.300 0.035 0.000 1.040 109 M CB 2.501 35.232 32.600 0.217 0.000 1.639 109 M HN 0.467 8.884 8.290 0.211 0.000 0.451 110 K N 2.165 122.549 120.400 -0.026 0.000 2.535 110 K HA 0.601 5.198 4.320 0.093 -0.221 0.251 110 K C -1.683 175.012 176.600 0.159 0.000 0.942 110 K CA -1.298 55.019 56.287 0.051 0.000 0.798 110 K CB 4.692 37.159 32.500 -0.055 0.000 1.267 110 K HN 0.504 8.743 8.250 -0.019 0.000 0.434 111 K N 6.776 127.249 120.400 0.121 0.000 2.448 111 K HA -0.212 3.950 4.320 -0.263 0.000 0.278 111 K C -0.400 176.181 176.600 -0.032 0.000 1.009 111 K CA 0.993 57.224 56.287 -0.093 0.000 0.995 111 K CB 0.866 33.291 32.500 -0.125 0.000 0.917 111 K HN -0.122 8.206 8.250 0.131 0.000 0.481 112 A N 4.612 127.311 122.820 -0.201 0.000 2.386 112 A HA -0.098 4.425 4.320 0.339 0.000 0.246 112 A C -0.738 176.837 177.584 -0.015 0.000 1.089 112 A CA 0.155 52.188 52.037 -0.007 0.000 0.790 112 A CB 0.668 19.494 19.000 -0.291 0.000 1.042 112 A HN 0.157 7.916 8.150 -0.481 0.102 0.497 113 L N -1.247 120.029 121.223 0.087 0.000 2.017 113 L HA -0.259 4.103 4.340 0.037 0.000 0.208 113 L C -0.010 176.856 176.870 -0.007 0.000 1.073 113 L CA 2.010 56.876 54.840 0.044 0.000 0.745 113 L CB 0.414 42.517 42.059 0.074 0.000 0.894 113 L HN 0.566 8.905 8.230 0.183 0.000 0.432 114 S N -4.612 111.078 115.700 -0.016 0.000 2.704 114 S HA 0.098 4.551 4.470 -0.028 0.000 0.305 114 S C -0.307 174.251 174.600 -0.070 0.000 1.107 114 S CA -0.967 57.215 58.200 -0.030 0.000 0.993 114 S CB 2.452 65.646 63.200 -0.009 0.000 1.110 114 S HN -0.576 7.733 8.310 -0.002 0.000 0.534 115 G N 1.011 109.776 108.800 -0.059 0.000 2.566 115 G HA2 -0.353 3.579 3.960 -0.047 0.000 0.280 115 G HA3 -0.353 3.562 3.960 -0.075 0.000 0.280 115 G C -1.935 172.904 174.900 -0.102 0.000 1.225 115 G CA 0.322 45.380 45.100 -0.069 0.000 0.966 115 G HN 0.181 8.446 8.290 -0.041 0.000 0.560 116 D N 3.126 123.457 120.400 -0.115 0.000 2.621 116 D HA 0.272 4.773 4.640 -0.232 0.000 0.274 116 D C -2.055 174.150 176.300 -0.159 0.000 1.215 116 D CA -0.145 53.776 54.000 -0.131 0.000 0.810 116 D CB 0.554 41.363 40.800 0.015 0.000 1.248 116 D HN 0.069 8.382 8.370 -0.096 0.000 0.517 117 S N -0.805 114.639 115.700 -0.426 0.000 2.661 117 S HA 0.720 5.263 4.470 -0.027 -0.090 0.285 117 S C -2.021 172.069 174.600 -0.850 0.000 1.138 117 S CA -1.278 56.697 58.200 -0.376 0.000 0.855 117 S CB 3.011 66.022 63.200 -0.314 0.000 1.136 117 S HN -0.268 7.738 8.310 -0.506 0.000 0.484 118 Y N -2.542 117.614 120.300 -0.240 0.000 2.433 118 Y HA 0.271 4.734 4.550 -0.145 0.000 0.337 118 Y C -1.522 174.221 175.900 -0.261 0.000 1.026 118 Y CA -0.596 57.416 58.100 -0.146 0.000 1.037 118 Y CB 3.886 42.407 38.460 0.101 0.000 1.245 118 Y HN 0.333 8.537 8.280 -0.127 0.000 0.443 119 W N 1.229 122.464 121.300 -0.108 0.000 2.376 119 W HA 0.437 5.048 4.660 -0.390 -0.184 0.322 119 W C -0.357 175.861 176.519 -0.502 0.000 1.160 119 W CA -1.113 55.953 57.345 -0.466 0.000 1.218 119 W CB 1.911 30.817 29.460 -0.923 0.000 1.205 119 W HN 0.797 9.002 8.180 0.042 0.000 0.559 120 V N 1.438 121.189 119.914 -0.272 0.000 2.376 120 V HA 0.344 4.495 4.120 -0.157 -0.126 0.287 120 V C -1.427 174.538 176.094 -0.214 0.000 1.015 120 V CA -1.183 60.997 62.300 -0.200 0.000 0.834 120 V CB 0.655 32.413 31.823 -0.108 0.000 1.001 120 V HN 0.750 8.817 8.190 -0.206 0.000 0.428 121 F N 7.385 127.424 119.950 0.148 0.000 2.450 121 F HA 0.695 5.600 4.527 0.303 -0.197 0.332 121 F C -0.669 175.360 175.800 0.383 0.000 1.093 121 F CA -2.307 55.829 58.000 0.227 0.000 1.003 121 F CB 2.856 41.827 39.000 -0.049 0.000 1.151 121 F HN 0.822 9.088 8.300 -0.056 0.000 0.474 122 V N 1.091 121.402 119.914 0.661 0.000 2.808 122 V HA 0.869 5.417 4.120 0.363 -0.210 0.308 122 V C -1.691 174.542 176.094 0.230 0.000 1.099 122 V CA -1.485 61.058 62.300 0.405 0.000 0.920 122 V CB 3.841 35.867 31.823 0.338 0.000 1.014 122 V HN 0.470 9.094 8.190 0.724 0.000 0.425 123 K N 3.655 123.966 120.400 -0.148 0.000 2.482 123 K HA 0.460 4.738 4.320 -0.071 0.000 0.257 123 K C -1.442 175.011 176.600 -0.245 0.000 0.969 123 K CA -2.192 53.945 56.287 -0.250 0.000 0.842 123 K CB 3.155 35.330 32.500 -0.543 0.000 1.359 123 K HN 0.502 8.618 8.250 -0.224 0.000 0.441 124 R N 1.732 122.133 120.500 -0.166 0.000 2.594 124 R HA -0.022 4.229 4.340 -0.149 0.000 0.272 124 R C -0.298 175.906 176.300 -0.160 0.000 1.074 124 R CA 0.859 56.874 56.100 -0.141 0.000 1.105 124 R CB 0.840 31.091 30.300 -0.082 0.000 1.008 124 R HN 0.405 8.600 8.270 -0.125 0.000 0.472 125 V N 0.000 119.837 119.914 -0.128 0.000 2.409 125 V HA 0.000 4.054 4.120 -0.111 0.000 0.244 125 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 125 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 125 V HN 0.000 8.118 8.190 -0.121 0.000 0.556