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 1two_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPEIMKNLSN NFGKAMDQcK DELSLPDSVV ADLYNFWKDD YVMTDRLAGc DATA SEQUENCE AINcLATKLD VVDPDGNLHH GNAKDFAMKH GADETMAQQL VDIIHGcEKS DATA SEQUENCE APPNDDKcMK TIDVAMcFKK EIHKLNWVPN MDLVIGEVLA EV 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 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 P HA 0.160 4.568 4.420 -0.021 0.000 0.307 2 P C 0.620 177.912 177.300 -0.013 0.000 1.306 2 P CA -0.783 62.301 63.100 -0.026 0.000 0.742 2 P CB 1.031 32.699 31.700 -0.054 0.000 1.349 3 E N -2.317 117.878 120.200 -0.008 0.000 2.209 3 E HA -0.350 4.034 4.350 0.057 0.000 0.196 3 E C 0.880 177.497 176.600 0.029 0.000 0.993 3 E CA 2.993 59.426 56.400 0.054 0.000 0.819 3 E CB -0.750 29.052 29.700 0.170 0.000 0.745 3 E HN 0.436 8.772 8.360 -0.040 0.000 0.477 4 I N -3.978 116.589 120.570 -0.006 0.000 2.264 4 I HA -0.332 3.829 4.170 -0.015 0.000 0.248 4 I C 1.306 177.415 176.117 -0.013 0.000 1.111 4 I CA 2.048 63.336 61.300 -0.020 0.000 1.382 4 I CB -0.487 37.486 38.000 -0.045 0.000 1.060 4 I HN -0.178 7.985 8.210 -0.028 0.031 0.418 5 M N -4.080 115.515 119.600 -0.009 0.000 2.382 5 M HA 0.017 4.492 4.480 -0.009 0.000 0.247 5 M C -1.188 175.115 176.300 0.004 0.000 1.104 5 M CA -0.035 55.261 55.300 -0.006 0.000 1.030 5 M CB 1.344 33.939 32.600 -0.008 0.000 1.424 5 M HN -0.504 7.663 8.290 -0.009 0.117 0.486 6 K N 0.374 120.780 120.400 0.011 0.000 2.334 6 K HA 0.097 4.426 4.320 0.016 0.000 0.265 6 K C -1.829 174.785 176.600 0.022 0.000 1.039 6 K CA -0.804 55.494 56.287 0.019 0.000 0.920 6 K CB 0.345 32.859 32.500 0.023 0.000 1.160 6 K HN -0.938 7.098 8.250 0.012 0.221 0.451 7 N N 4.455 123.173 118.700 0.030 0.000 2.321 7 N HA 0.032 4.793 4.740 0.034 0.000 0.299 7 N C -0.601 174.942 175.510 0.055 0.000 1.048 7 N CA -0.803 52.282 53.050 0.058 0.000 0.836 7 N CB 1.366 39.904 38.487 0.084 0.000 1.269 7 N HN -0.021 8.375 8.380 0.027 0.000 0.486 8 L N -0.927 120.333 121.223 0.063 0.000 2.553 8 L HA 0.189 4.554 4.340 0.043 0.000 0.185 8 L C 0.999 177.912 176.870 0.072 0.000 1.137 8 L CA 0.127 55.003 54.840 0.061 0.000 0.919 8 L CB -0.558 41.535 42.059 0.058 0.000 1.560 8 L HN -0.095 8.164 8.230 0.048 0.000 0.515 9 S N -1.574 114.163 115.700 0.062 0.000 2.516 9 S HA -0.355 4.138 4.470 0.038 0.000 0.227 9 S C 1.163 175.797 174.600 0.058 0.000 1.221 9 S CA 2.822 61.052 58.200 0.050 0.000 1.780 9 S CB 0.417 63.642 63.200 0.042 0.000 0.988 9 S HN 0.084 8.428 8.310 0.057 0.000 0.380 10 N N -3.153 115.583 118.700 0.059 0.000 2.380 10 N HA 0.037 4.803 4.740 0.043 0.000 0.227 10 N C 1.239 176.791 175.510 0.070 0.000 1.139 10 N CA 1.005 54.084 53.050 0.049 0.000 0.843 10 N CB 0.584 39.086 38.487 0.025 0.000 1.327 10 N HN -0.045 8.370 8.380 0.058 0.000 0.470 11 N N -0.018 118.735 118.700 0.088 0.000 2.251 11 N HA -0.369 4.414 4.740 0.072 0.000 0.196 11 N C -0.359 175.260 175.510 0.182 0.000 0.993 11 N CA 3.128 56.246 53.050 0.113 0.000 0.896 11 N CB -0.095 38.467 38.487 0.125 0.000 0.994 11 N HN 0.370 8.795 8.380 0.075 0.000 0.452 12 F N -4.413 115.533 119.950 -0.008 0.000 2.539 12 F HA 0.041 4.550 4.527 -0.030 0.000 0.277 12 F C 1.318 177.074 175.800 -0.074 0.000 0.925 12 F CA 2.225 60.197 58.000 -0.048 0.000 1.193 12 F CB 0.472 39.418 39.000 -0.089 0.000 1.128 12 F HN -0.485 7.928 8.300 0.247 0.035 0.740 13 G N -1.649 107.209 108.800 0.097 0.000 2.507 13 G HA2 -0.488 3.441 3.960 -0.053 0.000 0.221 13 G HA3 -0.488 3.490 3.960 0.029 0.000 0.221 13 G C 1.238 176.098 174.900 -0.067 0.000 1.119 13 G CA 2.497 47.591 45.100 -0.011 0.000 0.751 13 G HN 0.407 8.830 8.290 0.221 0.000 0.574 14 K N 2.178 122.554 120.400 -0.041 0.000 2.021 14 K HA -0.157 4.136 4.320 -0.047 0.000 0.205 14 K C 1.776 178.325 176.600 -0.086 0.000 1.047 14 K CA 2.651 58.910 56.287 -0.048 0.000 0.943 14 K CB 0.077 32.566 32.500 -0.018 0.000 0.725 14 K HN 0.185 8.271 8.250 0.000 0.164 0.439 15 A N 0.663 123.423 122.820 -0.100 0.000 1.908 15 A HA -0.316 3.949 4.320 -0.091 0.000 0.218 15 A C 2.484 179.946 177.584 -0.203 0.000 1.181 15 A CA 3.169 55.128 52.037 -0.131 0.000 0.627 15 A CB -0.786 18.146 19.000 -0.112 0.000 0.818 15 A HN -0.455 7.654 8.150 -0.068 0.000 0.445 16 M N -1.856 117.549 119.600 -0.325 0.000 2.086 16 M HA -0.437 3.831 4.480 -0.354 0.000 0.261 16 M C 1.592 177.774 176.300 -0.197 0.000 1.067 16 M CA 4.888 59.975 55.300 -0.354 0.000 1.116 16 M CB 0.055 32.344 32.600 -0.518 0.000 1.348 16 M HN 0.935 8.867 8.290 -0.374 0.134 0.407 17 D N -1.619 118.690 120.400 -0.151 0.000 2.144 17 D HA -0.277 4.306 4.640 -0.095 0.000 0.200 17 D C 1.621 177.873 176.300 -0.079 0.000 0.978 17 D CA 2.749 56.690 54.000 -0.097 0.000 0.833 17 D CB 0.174 40.930 40.800 -0.072 0.000 0.961 17 D HN -0.466 7.635 8.370 -0.155 0.176 0.470 18 Q N -1.683 118.068 119.800 -0.081 0.000 2.083 18 Q HA -0.144 4.166 4.340 -0.051 0.000 0.198 18 Q C 2.413 178.375 176.000 -0.064 0.000 0.969 18 Q CA 2.549 58.315 55.803 -0.063 0.000 0.838 18 Q CB 0.752 29.456 28.738 -0.057 0.000 0.900 18 Q HN 0.389 8.403 8.270 -0.095 0.199 0.436 19 c N -0.285 118.265 118.600 -0.083 0.000 2.425 19 c HA -0.266 4.371 4.570 -0.058 -0.102 0.277 19 c C 2.226 176.281 174.090 -0.058 0.000 1.280 19 c CA 4.168 60.453 56.329 -0.072 0.000 1.744 19 c CB -1.396 41.059 42.510 -0.093 0.000 1.989 19 c HN 0.889 8.853 8.230 -0.109 0.200 0.491 20 K N -1.242 119.118 120.400 -0.067 0.000 2.515 20 K HA -0.142 4.386 4.320 -0.045 -0.235 0.196 20 K C 1.188 177.765 176.600 -0.039 0.000 1.038 20 K CA 2.450 58.705 56.287 -0.053 0.000 0.967 20 K CB -0.454 32.009 32.500 -0.062 0.000 0.780 20 K HN -0.101 8.001 8.250 -0.085 0.097 0.483 21 D N -0.957 119.420 120.400 -0.039 0.000 3.161 21 D HA 0.006 4.630 4.640 -0.026 0.000 0.287 21 D C 0.462 176.747 176.300 -0.025 0.000 1.343 21 D CA 2.481 56.463 54.000 -0.030 0.000 1.070 21 D CB 2.165 42.947 40.800 -0.030 0.000 1.188 21 D HN -0.183 8.003 8.370 -0.046 0.157 0.409 22 E N -1.056 119.128 120.200 -0.028 0.000 2.114 22 E HA -0.285 4.053 4.350 -0.020 0.000 0.199 22 E C 1.858 178.447 176.600 -0.019 0.000 1.008 22 E CA 2.727 59.114 56.400 -0.023 0.000 0.810 22 E CB 0.012 29.695 29.700 -0.027 0.000 0.739 22 E HN 0.318 8.565 8.360 -0.033 0.093 0.456 23 L N -3.226 117.984 121.223 -0.021 0.000 2.554 23 L HA 0.088 4.423 4.340 -0.008 0.000 0.225 23 L C -0.077 176.787 176.870 -0.010 0.000 1.104 23 L CA -0.452 54.381 54.840 -0.013 0.000 0.866 23 L CB 0.443 42.495 42.059 -0.011 0.000 1.047 23 L HN -0.308 7.793 8.230 -0.028 0.112 0.468 24 S N -4.092 111.598 115.700 -0.016 0.000 3.319 24 S HA -0.395 4.272 4.470 -0.020 -0.208 0.319 24 S C -0.271 174.322 174.600 -0.011 0.000 1.236 24 S CA 1.268 59.459 58.200 -0.015 0.000 0.964 24 S CB -0.714 62.480 63.200 -0.010 0.000 1.040 24 S HN -0.553 7.686 8.310 -0.021 0.058 0.620 25 L N -3.610 117.607 121.223 -0.011 0.000 2.468 25 L HA 0.503 4.845 4.340 0.003 0.000 0.254 25 L C -2.509 174.352 176.870 -0.014 0.000 1.171 25 L CA -2.354 52.484 54.840 -0.002 0.000 0.809 25 L CB -1.299 40.767 42.059 0.012 0.000 1.155 25 L HN -0.795 7.368 8.230 -0.014 0.058 0.473 26 P HA 0.120 4.521 4.420 -0.031 0.000 0.276 26 P C -0.596 176.681 177.300 -0.038 0.000 1.264 26 P CA -0.314 62.771 63.100 -0.025 0.000 0.769 26 P CB 0.414 32.100 31.700 -0.022 0.000 0.840 27 D N 2.645 123.009 120.400 -0.060 0.000 2.392 27 D HA -0.315 4.270 4.640 -0.092 0.000 0.228 27 D C 0.992 177.238 176.300 -0.091 0.000 1.003 27 D CA 1.939 55.886 54.000 -0.088 0.000 0.917 27 D CB -0.490 40.247 40.800 -0.106 0.000 0.890 27 D HN 0.443 8.778 8.370 -0.057 0.000 0.532 28 S N -0.908 114.742 115.700 -0.084 0.000 2.388 28 S HA -0.183 4.221 4.470 -0.109 0.000 0.223 28 S C 1.520 176.018 174.600 -0.170 0.000 1.034 28 S CA 2.532 60.663 58.200 -0.114 0.000 0.963 28 S CB -0.256 62.880 63.200 -0.106 0.000 0.827 28 S HN -0.098 8.073 8.310 -0.070 0.097 0.481 29 V N -1.075 118.760 119.914 -0.132 0.000 2.407 29 V HA -0.260 3.572 4.120 -0.480 0.000 0.248 29 V C 1.389 177.496 176.094 0.021 0.000 1.055 29 V CA 3.039 65.240 62.300 -0.165 0.000 1.049 29 V CB -0.455 31.395 31.823 0.045 0.000 0.662 29 V HN -0.779 7.366 8.190 -0.076 0.000 0.455 30 V N -0.404 119.553 119.914 0.071 0.000 2.591 30 V HA -0.244 4.071 4.120 0.325 0.000 0.249 30 V C 1.192 177.364 176.094 0.129 0.000 1.053 30 V CA 1.566 63.955 62.300 0.148 0.000 1.068 30 V CB -0.804 31.031 31.823 0.020 0.000 0.689 30 V HN -0.780 7.409 8.190 0.008 0.006 0.462 31 A N -1.279 121.538 122.820 -0.005 0.000 2.121 31 A HA -0.186 4.183 4.320 0.083 0.000 0.218 31 A C 0.153 177.747 177.584 0.018 0.000 1.154 31 A CA 2.299 54.343 52.037 0.013 0.000 0.679 31 A CB -0.766 18.200 19.000 -0.057 0.000 0.795 31 A HN -0.613 7.301 8.150 -0.063 0.198 0.458 32 D N -2.038 118.277 120.400 -0.141 0.000 2.194 32 D HA -0.092 4.370 4.640 -0.297 0.000 0.204 32 D C 1.375 177.743 176.300 0.113 0.000 0.964 32 D CA 1.772 55.520 54.000 -0.421 0.000 0.846 32 D CB 0.033 39.888 40.800 -1.575 0.000 0.962 32 D HN -0.801 7.282 8.370 -0.183 0.178 0.490 33 L N -2.053 119.556 121.223 0.644 0.000 2.081 33 L HA -0.443 4.490 4.340 0.989 0.000 0.212 33 L C 1.527 178.714 176.870 0.529 0.000 1.080 33 L CA 2.749 58.066 54.840 0.794 0.000 0.754 33 L CB 0.051 42.493 42.059 0.639 0.000 0.893 33 L HN -0.715 7.742 8.230 0.573 0.117 0.433 34 Y N -5.680 114.753 120.300 0.221 0.000 2.439 34 Y HA -0.251 4.330 4.550 0.052 0.000 0.292 34 Y C 0.972 176.832 175.900 -0.066 0.000 1.130 34 Y CA 1.828 59.963 58.100 0.059 0.000 1.254 34 Y CB -0.405 38.067 38.460 0.019 0.000 1.000 34 Y HN -0.667 7.968 8.280 0.602 0.005 0.554 35 N N -1.824 116.878 118.700 0.003 0.000 2.048 35 N HA -0.177 4.177 4.740 -0.644 0.000 0.193 35 N C 0.069 175.236 175.510 -0.571 0.000 1.061 35 N CA 2.498 55.207 53.050 -0.569 0.000 0.849 35 N CB 1.404 39.534 38.487 -0.596 0.000 1.044 35 N HN -0.164 8.096 8.380 0.123 0.194 0.429 36 F N -11.913 108.220 119.950 0.306 0.000 2.731 36 F HA 0.083 4.763 4.527 0.255 0.000 0.292 36 F C -1.170 174.868 175.800 0.396 0.000 0.985 36 F CA -1.662 56.527 58.000 0.316 0.000 1.136 36 F CB -2.680 36.511 39.000 0.318 0.000 2.094 36 F HN -0.469 8.166 8.300 0.559 0.000 0.429 37 W N 1.133 122.712 121.300 0.464 0.000 3.364 37 W HA 0.218 5.021 4.660 0.238 0.000 0.397 37 W C -0.257 176.326 176.519 0.108 0.000 1.107 37 W CA -1.946 55.550 57.345 0.253 0.000 1.892 37 W CB -1.147 28.436 29.460 0.205 0.000 1.027 37 W HN -0.659 8.172 8.180 1.086 0.000 0.761 38 K N 0.867 121.319 120.400 0.087 0.000 2.059 38 K HA -0.507 3.718 4.320 -0.159 0.000 0.212 38 K C 0.182 176.640 176.600 -0.237 0.000 1.050 38 K CA 3.046 59.295 56.287 -0.064 0.000 0.927 38 K CB -1.718 30.822 32.500 0.066 0.000 0.714 38 K HN -0.337 7.984 8.250 0.295 0.105 0.447 39 D N -1.881 118.366 120.400 -0.255 0.000 2.203 39 D HA -0.309 3.951 4.640 -0.634 0.000 0.199 39 D C 0.275 175.616 176.300 -1.598 0.000 0.997 39 D CA 1.985 55.515 54.000 -0.783 0.000 0.863 39 D CB 0.156 40.683 40.800 -0.454 0.000 0.928 39 D HN -0.088 8.266 8.370 -0.035 -0.005 0.458 40 D N -0.885 118.935 120.400 -0.966 0.000 2.470 40 D HA -0.066 4.086 4.640 -0.812 0.000 0.226 40 D C -0.949 174.702 176.300 -1.082 0.000 1.196 40 D CA -0.499 52.939 54.000 -0.937 0.000 0.979 40 D CB -1.008 39.449 40.800 -0.572 0.000 1.059 40 D HN -0.014 7.824 8.370 -0.611 0.165 0.515 41 Y N 1.211 121.256 120.300 -0.425 0.000 2.436 41 Y HA -0.011 4.286 4.550 -0.421 0.000 0.336 41 Y C 2.189 177.940 175.900 -0.248 0.000 1.318 41 Y CA -2.232 55.663 58.100 -0.342 0.000 1.493 41 Y CB 0.681 39.013 38.460 -0.212 0.000 1.547 41 Y HN -0.600 6.926 8.280 -1.257 0.000 0.549 42 V N -1.239 118.696 119.914 0.034 0.000 2.511 42 V HA -0.465 3.823 4.120 0.013 -0.160 0.257 42 V C 1.326 177.435 176.094 0.025 0.000 1.088 42 V CA 2.847 65.161 62.300 0.023 0.000 1.098 42 V CB -0.540 31.306 31.823 0.038 0.000 0.674 42 V HN 0.317 8.551 8.190 0.073 0.000 0.470 43 M N -1.946 117.681 119.600 0.045 0.000 2.252 43 M HA -0.375 4.129 4.480 0.040 0.000 0.257 43 M C 1.402 177.708 176.300 0.011 0.000 1.077 43 M CA 3.023 58.344 55.300 0.034 0.000 1.066 43 M CB -0.135 32.499 32.600 0.055 0.000 1.380 43 M HN -0.101 8.222 8.290 0.104 0.030 0.412 44 T N -3.288 111.260 114.554 -0.009 0.000 3.114 44 T HA 0.175 4.550 4.350 0.041 0.000 0.240 44 T C -0.688 174.065 174.700 0.087 0.000 0.983 44 T CA 1.360 63.481 62.100 0.036 0.000 1.151 44 T CB 1.708 70.599 68.868 0.039 0.000 0.974 44 T HN 0.033 8.082 8.240 -0.050 0.161 0.442 45 D N 1.345 121.805 120.400 0.100 0.000 2.358 45 D HA 0.225 4.941 4.640 0.127 0.000 0.253 45 D C 0.024 176.390 176.300 0.110 0.000 1.288 45 D CA -0.408 53.688 54.000 0.160 0.000 0.950 45 D CB 1.377 42.387 40.800 0.350 0.000 1.197 45 D HN -0.744 7.637 8.370 0.018 0.000 0.550 46 R N 5.342 125.889 120.500 0.078 0.000 2.120 46 R HA -0.334 4.037 4.340 0.052 0.000 0.234 46 R C 0.705 177.052 176.300 0.077 0.000 1.123 46 R CA 2.420 58.557 56.100 0.063 0.000 0.975 46 R CB -0.849 29.480 30.300 0.049 0.000 0.866 46 R HN 0.303 8.615 8.270 0.071 0.000 0.446 47 L N -1.462 119.813 121.223 0.088 0.000 2.051 47 L HA -0.294 4.081 4.340 0.059 0.000 0.214 47 L C 1.975 178.912 176.870 0.110 0.000 1.076 47 L CA 2.318 57.208 54.840 0.083 0.000 0.758 47 L CB -2.299 39.805 42.059 0.076 0.000 0.890 47 L HN -0.216 8.057 8.230 0.090 0.011 0.433 48 A N -1.617 121.311 122.820 0.180 0.000 1.978 48 A HA -0.319 4.147 4.320 0.242 0.000 0.220 48 A C 2.267 179.950 177.584 0.165 0.000 1.170 48 A CA 2.759 54.946 52.037 0.250 0.000 0.636 48 A CB -0.727 18.561 19.000 0.480 0.000 0.810 48 A HN -0.279 7.910 8.150 0.208 0.085 0.448 49 G N -3.087 105.780 108.800 0.111 0.000 2.453 49 G HA2 -0.176 3.850 3.960 0.110 0.000 0.215 49 G HA3 -0.176 3.818 3.960 0.075 0.011 0.215 49 G C 0.970 175.926 174.900 0.094 0.000 1.147 49 G CA 1.285 46.443 45.100 0.096 0.000 0.802 49 G HN 0.148 8.336 8.290 0.099 0.161 0.535 50 c N 2.765 121.407 118.600 0.070 0.000 2.500 50 c HA -0.166 4.427 4.570 0.039 0.000 0.279 50 c C 1.714 175.816 174.090 0.021 0.000 1.288 50 c CA 3.123 59.477 56.329 0.040 0.000 1.710 50 c CB -1.907 40.621 42.510 0.029 0.000 2.052 50 c HN 0.121 8.180 8.230 0.072 0.213 0.488 51 A N 0.568 123.406 122.820 0.031 0.000 1.883 51 A HA -0.266 4.036 4.320 -0.030 0.000 0.217 51 A C 1.966 179.551 177.584 0.001 0.000 1.186 51 A CA 3.276 55.311 52.037 -0.003 0.000 0.624 51 A CB -0.694 18.305 19.000 -0.002 0.000 0.822 51 A HN 1.024 9.071 8.150 0.053 0.135 0.444 52 I N -2.915 117.701 120.570 0.078 0.000 2.286 52 I HA -0.312 3.946 4.170 0.146 0.000 0.248 52 I C 1.544 177.734 176.117 0.120 0.000 1.115 52 I CA 1.875 63.267 61.300 0.154 0.000 1.392 52 I CB -0.959 37.182 38.000 0.235 0.000 1.065 52 I HN -0.520 7.754 8.210 0.106 0.000 0.418 53 N N -0.820 117.901 118.700 0.035 0.000 2.120 53 N HA -0.271 4.093 4.740 -0.628 0.000 0.188 53 N C 2.372 177.663 175.510 -0.365 0.000 1.024 53 N CA 3.737 56.625 53.050 -0.271 0.000 0.852 53 N CB 0.436 38.872 38.487 -0.086 0.000 1.003 53 N HN -0.544 7.784 8.380 0.069 0.093 0.424 54 c N 0.180 118.687 118.600 -0.155 0.000 2.432 54 c HA -0.113 4.375 4.570 -0.137 0.000 0.282 54 c C 2.321 176.347 174.090 -0.107 0.000 1.388 54 c CA 1.802 58.056 56.329 -0.123 0.000 1.777 54 c CB -1.696 40.767 42.510 -0.079 0.000 1.882 54 c HN 0.237 8.332 8.230 -0.087 0.083 0.520 55 L N 1.830 123.006 121.223 -0.078 0.000 2.081 55 L HA -0.302 4.019 4.340 -0.032 0.000 0.212 55 L C 1.469 178.349 176.870 0.018 0.000 1.080 55 L CA 3.516 58.356 54.840 0.000 0.000 0.754 55 L CB 0.038 42.169 42.059 0.120 0.000 0.893 55 L HN -0.823 7.252 8.230 -0.066 0.116 0.433 56 A N -5.607 117.180 122.820 -0.054 0.000 2.168 56 A HA -0.189 4.168 4.320 0.062 0.000 0.215 56 A C 0.847 178.407 177.584 -0.039 0.000 1.152 56 A CA 1.482 53.508 52.037 -0.018 0.000 0.716 56 A CB -0.768 18.199 19.000 -0.054 0.000 0.794 56 A HN -0.658 7.263 8.150 -0.205 0.106 0.465 57 T N -0.404 114.111 114.554 -0.065 0.000 2.654 57 T HA -0.369 3.948 4.350 -0.054 0.000 0.251 57 T C 0.345 175.032 174.700 -0.022 0.000 1.163 57 T CA 2.957 65.029 62.100 -0.045 0.000 1.136 57 T CB 0.019 68.862 68.868 -0.042 0.000 0.839 57 T HN 0.057 8.081 8.240 -0.089 0.163 0.466 58 K N 1.188 121.581 120.400 -0.012 0.000 2.404 58 K HA 0.239 4.555 4.320 -0.007 0.000 0.257 58 K C 0.383 176.976 176.600 -0.012 0.000 1.026 58 K CA -1.859 54.423 56.287 -0.007 0.000 0.951 58 K CB -0.258 32.241 32.500 -0.003 0.000 1.203 58 K HN -0.360 7.900 8.250 -0.007 -0.013 0.446 59 L N 5.744 126.951 121.223 -0.026 0.000 2.376 59 L HA -0.202 4.095 4.340 -0.072 0.000 0.219 59 L C 1.103 177.926 176.870 -0.079 0.000 1.133 59 L CA 2.332 57.126 54.840 -0.077 0.000 0.816 59 L CB -0.381 41.599 42.059 -0.133 0.000 0.933 59 L HN 0.623 8.844 8.230 -0.015 0.000 0.449 60 D N -2.701 117.676 120.400 -0.038 0.000 2.178 60 D HA -0.216 4.499 4.640 -0.037 -0.098 0.201 60 D C 1.544 177.828 176.300 -0.026 0.000 0.980 60 D CA 3.590 57.572 54.000 -0.029 0.000 0.842 60 D CB -0.129 40.665 40.800 -0.011 0.000 0.948 60 D HN 0.144 8.464 8.370 -0.022 0.036 0.472 61 V N -4.499 115.407 119.914 -0.014 0.000 2.599 61 V HA -0.049 4.070 4.120 -0.001 0.000 0.245 61 V C 0.933 177.028 176.094 0.001 0.000 1.046 61 V CA 2.916 65.217 62.300 0.001 0.000 1.065 61 V CB -0.363 31.471 31.823 0.019 0.000 0.703 61 V HN -0.672 7.389 8.190 -0.011 0.122 0.464 62 V N -0.410 119.501 119.914 -0.004 0.000 2.358 62 V HA -0.226 4.002 4.120 0.037 -0.086 0.246 62 V C 0.367 176.430 176.094 -0.052 0.000 1.047 62 V CA 2.593 64.894 62.300 0.001 0.000 1.035 62 V CB 0.617 32.450 31.823 0.017 0.000 0.658 62 V HN -0.366 7.753 8.190 -0.010 0.065 0.452 63 D N -3.086 117.252 120.400 -0.102 0.000 2.473 63 D HA 0.392 4.950 4.640 -0.136 0.000 0.253 63 D C -2.062 174.171 176.300 -0.112 0.000 1.233 63 D CA -2.436 51.476 54.000 -0.146 0.000 0.908 63 D CB 0.675 41.326 40.800 -0.249 0.000 1.170 63 D HN 0.183 8.344 8.370 -0.102 0.148 0.558 64 P HA 0.031 4.543 4.420 -0.048 -0.121 0.217 64 P C -0.102 177.160 177.300 -0.063 0.000 1.154 64 P CA 1.454 64.516 63.100 -0.063 0.000 0.841 64 P CB 0.522 32.192 31.700 -0.051 0.000 0.790 65 D N -2.071 118.271 120.400 -0.096 0.000 2.433 65 D HA 0.066 4.677 4.640 -0.048 0.000 0.211 65 D C 0.257 176.504 176.300 -0.089 0.000 1.114 65 D CA -0.352 53.597 54.000 -0.084 0.000 0.837 65 D CB 0.554 41.293 40.800 -0.103 0.000 0.984 65 D HN -0.250 8.039 8.370 -0.134 0.000 0.505 66 G N -2.246 106.488 108.800 -0.110 0.000 2.392 66 G HA2 -0.365 3.553 3.960 -0.070 0.000 0.215 66 G HA3 -0.365 3.621 3.960 0.044 0.000 0.215 66 G C -0.592 174.207 174.900 -0.169 0.000 1.097 66 G CA -0.065 44.999 45.100 -0.060 0.000 0.840 66 G HN -0.080 8.036 8.290 -0.132 0.096 0.492 67 N N -1.526 117.005 118.700 -0.282 0.000 2.137 67 N HA -0.281 3.995 4.740 -0.774 0.000 0.190 67 N C -1.631 173.750 175.510 -0.215 0.000 1.017 67 N CA 2.490 55.290 53.050 -0.416 0.000 0.859 67 N CB 0.556 38.859 38.487 -0.307 0.000 1.002 67 N HN 0.191 8.424 8.380 -0.245 0.000 0.428 68 L N -11.480 109.673 121.223 -0.115 0.000 3.140 68 L HA 0.162 4.576 4.340 0.123 0.000 0.297 68 L C -2.783 174.056 176.870 -0.052 0.000 0.958 68 L CA -0.863 53.989 54.840 0.021 0.000 1.030 68 L CB 1.245 43.323 42.059 0.030 0.000 1.612 68 L HN -0.832 7.276 8.230 -0.192 0.006 0.363 69 H N -1.717 117.376 119.070 0.038 0.000 3.096 69 H HA 0.430 5.033 4.556 0.078 0.000 0.335 69 H C -0.776 174.610 175.328 0.096 0.000 0.990 69 H CA -0.998 55.089 56.048 0.066 0.000 1.393 69 H CB 2.134 31.924 29.762 0.047 0.000 1.742 69 H HN -0.313 8.081 8.280 0.189 0.000 0.501 70 H N 5.007 124.139 119.070 0.104 0.000 3.177 70 H HA -0.379 4.237 4.556 0.100 0.000 0.313 70 H C 1.641 177.032 175.328 0.105 0.000 0.983 70 H CA 3.460 59.566 56.048 0.097 0.000 1.358 70 H CB 1.095 30.901 29.762 0.074 0.000 1.294 70 H HN 0.680 9.103 8.280 0.240 0.000 0.587 71 G N 7.954 116.749 108.800 -0.007 0.000 2.708 71 G HA2 -0.426 3.555 3.960 0.035 0.000 0.229 71 G HA3 -0.426 3.619 3.960 0.142 0.000 0.229 71 G C -0.598 174.332 174.900 0.050 0.000 1.236 71 G CA 0.967 46.108 45.100 0.068 0.000 0.749 71 G HN 0.535 8.609 8.290 -0.361 0.000 0.515 72 N N 3.296 122.043 118.700 0.078 0.000 2.841 72 N HA 0.091 4.854 4.740 0.037 0.000 0.257 72 N C -2.011 173.552 175.510 0.088 0.000 1.396 72 N CA -1.036 52.051 53.050 0.063 0.000 0.823 72 N CB 0.549 39.066 38.487 0.049 0.000 1.162 72 N HN -0.048 8.217 8.380 0.124 0.190 0.503 73 A N 2.690 125.549 122.820 0.064 0.000 2.488 73 A HA -0.032 4.435 4.320 0.109 -0.081 0.249 73 A C -0.351 177.279 177.584 0.076 0.000 1.083 73 A CA 0.532 52.618 52.037 0.081 0.000 0.768 73 A CB 0.575 19.619 19.000 0.074 0.000 1.017 73 A HN -0.069 8.105 8.150 0.039 0.000 0.496 74 K N 1.672 122.138 120.400 0.109 0.000 2.188 74 K HA -0.240 4.126 4.320 0.076 0.000 0.246 74 K C 0.633 177.288 176.600 0.091 0.000 1.026 74 K CA 0.483 56.832 56.287 0.104 0.000 0.871 74 K CB 0.829 33.414 32.500 0.140 0.000 1.042 74 K HN -0.056 8.274 8.250 0.133 0.000 0.509 75 D N -0.171 120.278 120.400 0.081 0.000 2.378 75 D HA -0.138 4.516 4.640 0.022 0.000 0.227 75 D C 0.375 176.708 176.300 0.055 0.000 1.012 75 D CA 2.190 56.217 54.000 0.046 0.000 0.905 75 D CB -0.347 40.466 40.800 0.021 0.000 0.895 75 D HN 0.321 8.739 8.370 0.081 0.000 0.532 76 F N -0.872 119.049 119.950 -0.048 0.000 2.220 76 F HA -0.067 4.422 4.527 -0.062 0.000 0.290 76 F C 0.670 176.353 175.800 -0.195 0.000 1.080 76 F CA 2.622 60.553 58.000 -0.114 0.000 1.318 76 F CB 0.487 39.392 39.000 -0.159 0.000 1.063 76 F HN -0.439 7.906 8.300 0.234 0.096 0.498 77 A N 0.301 123.199 122.820 0.130 0.000 1.845 77 A HA -0.241 4.058 4.320 -0.035 0.000 0.215 77 A C 1.066 178.829 177.584 0.298 0.000 1.195 77 A CA 2.918 55.046 52.037 0.152 0.000 0.616 77 A CB -0.456 18.631 19.000 0.144 0.000 0.832 77 A HN -0.465 7.775 8.150 0.150 0.000 0.443 78 M N -5.615 114.072 119.600 0.145 0.000 3.168 78 M HA -0.095 4.451 4.480 0.109 0.000 0.202 78 M C -1.402 174.927 176.300 0.048 0.000 1.310 78 M CA 0.465 55.804 55.300 0.066 0.000 1.302 78 M CB -2.408 30.153 32.600 -0.066 0.000 1.484 78 M HN -0.533 7.817 8.290 0.099 0.000 0.434 79 K N -1.048 119.421 120.400 0.114 0.000 3.080 79 K HA 0.095 4.419 4.320 0.006 0.000 0.200 79 K C 1.862 178.505 176.600 0.071 0.000 1.741 79 K CA 1.396 57.703 56.287 0.034 0.000 1.386 79 K CB 1.835 34.304 32.500 -0.051 0.000 2.059 79 K HN -0.115 8.173 8.250 0.257 0.116 0.612 80 H N -0.107 118.910 119.070 -0.089 0.000 2.561 80 H HA -0.045 4.436 4.556 -0.126 0.000 0.278 80 H C 0.469 175.803 175.328 0.010 0.000 1.014 80 H CA 1.156 57.161 56.048 -0.072 0.000 1.211 80 H CB -0.034 29.707 29.762 -0.036 0.000 1.365 80 H HN 0.637 8.969 8.280 0.288 0.121 0.594 81 G N -1.224 107.573 108.800 -0.005 0.000 5.602 81 G HA2 0.007 3.885 3.960 -0.137 0.000 0.197 81 G HA3 0.007 3.824 3.960 -0.240 0.000 0.197 81 G C -2.051 172.875 174.900 0.042 0.000 0.705 81 G CA 0.231 45.266 45.100 -0.109 0.000 0.662 81 G HN -0.556 7.874 8.290 0.218 -0.009 0.365 82 A N 0.131 122.981 122.820 0.050 0.000 2.435 82 A HA 0.296 4.669 4.320 0.088 0.000 0.304 82 A C -2.018 175.573 177.584 0.012 0.000 1.064 82 A CA -1.122 50.945 52.037 0.051 0.000 0.727 82 A CB 2.550 21.570 19.000 0.033 0.000 1.284 82 A HN -0.813 7.276 8.150 0.034 0.081 0.415 83 D N 2.334 122.740 120.400 0.011 0.000 2.304 83 D HA 0.045 4.679 4.640 -0.009 0.000 0.250 83 D C 0.895 177.181 176.300 -0.022 0.000 1.107 83 D CA -0.063 53.933 54.000 -0.007 0.000 0.885 83 D CB 2.034 42.832 40.800 -0.003 0.000 1.192 83 D HN 0.021 8.409 8.370 0.030 0.000 0.436 84 E N 2.782 122.967 120.200 -0.025 0.000 2.208 84 E HA -0.496 3.833 4.350 -0.035 0.000 0.202 84 E C 0.961 177.538 176.600 -0.038 0.000 1.014 84 E CA 3.908 60.289 56.400 -0.032 0.000 0.819 84 E CB 0.048 29.731 29.700 -0.028 0.000 0.735 84 E HN 0.493 8.840 8.360 -0.022 0.000 0.469 85 T N -0.603 113.930 114.554 -0.035 0.000 2.851 85 T HA -0.196 4.128 4.350 -0.043 0.000 0.262 85 T C 1.913 176.582 174.700 -0.051 0.000 1.043 85 T CA 3.315 65.391 62.100 -0.040 0.000 1.140 85 T CB -0.371 68.479 68.868 -0.031 0.000 0.872 85 T HN -0.238 7.968 8.240 -0.028 0.018 0.446 86 M N 1.835 121.409 119.600 -0.044 0.000 2.346 86 M HA -0.392 4.056 4.480 -0.054 0.000 0.263 86 M C 1.723 177.950 176.300 -0.122 0.000 1.064 86 M CA 3.319 58.581 55.300 -0.063 0.000 1.083 86 M CB -0.408 32.180 32.600 -0.020 0.000 1.399 86 M HN -0.693 7.496 8.290 -0.028 0.084 0.435 87 A N -0.601 122.161 122.820 -0.097 0.000 1.849 87 A HA -0.343 3.902 4.320 -0.126 0.000 0.217 87 A C 2.049 179.561 177.584 -0.121 0.000 1.202 87 A CA 2.965 54.938 52.037 -0.107 0.000 0.629 87 A CB -0.871 18.084 19.000 -0.074 0.000 0.834 87 A HN -0.036 7.931 8.150 -0.071 0.140 0.447 88 Q N -2.606 117.131 119.800 -0.105 0.000 2.165 88 Q HA -0.154 4.106 4.340 -0.134 0.000 0.197 88 Q C 2.737 178.654 176.000 -0.138 0.000 0.952 88 Q CA 2.339 58.070 55.803 -0.121 0.000 0.848 88 Q CB -0.124 28.555 28.738 -0.098 0.000 0.931 88 Q HN -0.470 7.748 8.270 -0.087 0.000 0.470 89 Q N -0.343 119.393 119.800 -0.107 0.000 2.012 89 Q HA -0.375 4.178 4.340 -0.087 -0.266 0.211 89 Q C 2.725 178.660 176.000 -0.109 0.000 1.009 89 Q CA 3.373 59.121 55.803 -0.092 0.000 0.866 89 Q CB -0.069 28.633 28.738 -0.060 0.000 0.945 89 Q HN 0.551 8.663 8.270 -0.090 0.104 0.414 90 L N -1.376 119.767 121.223 -0.133 0.000 2.051 90 L HA -0.314 3.972 4.340 -0.090 0.000 0.214 90 L C 1.763 178.548 176.870 -0.141 0.000 1.076 90 L CA 3.284 58.029 54.840 -0.159 0.000 0.758 90 L CB -0.850 41.000 42.059 -0.349 0.000 0.890 90 L HN -0.125 7.901 8.230 -0.145 0.118 0.433 91 V N -3.089 116.714 119.914 -0.185 0.000 2.828 91 V HA -0.421 3.616 4.120 -0.138 0.000 0.260 91 V C 1.060 176.918 176.094 -0.393 0.000 1.101 91 V CA 2.421 64.554 62.300 -0.278 0.000 1.123 91 V CB -1.191 30.427 31.823 -0.343 0.000 0.704 91 V HN -0.310 7.661 8.190 -0.187 0.107 0.493 92 D N -0.962 119.311 120.400 -0.211 0.000 2.113 92 D HA -0.155 4.370 4.640 -0.191 0.000 0.206 92 D C 2.063 178.349 176.300 -0.023 0.000 0.979 92 D CA 2.577 56.499 54.000 -0.131 0.000 0.862 92 D CB 0.036 40.785 40.800 -0.085 0.000 1.013 92 D HN 0.246 8.284 8.370 -0.163 0.234 0.455 93 I N -1.544 119.016 120.570 -0.015 0.000 2.179 93 I HA -0.327 3.853 4.170 0.015 0.000 0.242 93 I C 1.731 177.870 176.117 0.037 0.000 1.088 93 I CA 3.159 64.466 61.300 0.012 0.000 1.357 93 I CB -0.690 37.313 38.000 0.006 0.000 1.051 93 I HN -0.903 7.288 8.210 -0.032 0.000 0.409 94 I N -0.869 119.722 120.570 0.035 0.000 2.399 94 I HA -0.602 3.594 4.170 0.043 0.000 0.254 94 I C 2.316 178.514 176.117 0.134 0.000 1.146 94 I CA 4.168 65.505 61.300 0.062 0.000 1.412 94 I CB -1.516 36.502 38.000 0.029 0.000 1.076 94 I HN 0.583 8.687 8.210 0.000 0.106 0.432 95 H N -1.340 117.713 119.070 -0.029 0.000 2.436 95 H HA -0.107 4.435 4.556 -0.023 0.000 0.294 95 H C 1.904 177.221 175.328 -0.018 0.000 1.048 95 H CA 2.197 58.231 56.048 -0.023 0.000 1.353 95 H CB 0.293 30.041 29.762 -0.024 0.000 1.414 95 H HN -0.580 7.654 8.280 0.191 0.160 0.536 96 G N -1.910 106.949 108.800 0.098 0.000 2.603 96 G HA2 -0.063 3.918 3.960 0.034 0.000 0.214 96 G HA3 -0.063 3.919 3.960 0.036 0.000 0.214 96 G C -0.204 174.707 174.900 0.017 0.000 1.140 96 G CA 0.792 45.917 45.100 0.042 0.000 0.800 96 G HN 0.002 8.196 8.290 0.101 0.157 0.533 97 c N 0.864 119.476 118.600 0.019 0.000 2.668 97 c HA -0.058 4.510 4.570 -0.003 0.000 0.283 97 c C 1.227 175.319 174.090 0.003 0.000 1.317 97 c CA 2.371 58.703 56.329 0.004 0.000 1.696 97 c CB -0.385 42.124 42.510 -0.001 0.000 2.138 97 c HN 0.579 8.629 8.230 0.036 0.201 0.520 98 E N -0.092 120.113 120.200 0.009 0.000 2.187 98 E HA -0.444 3.907 4.350 0.003 0.000 0.199 98 E C 1.044 177.630 176.600 -0.023 0.000 1.004 98 E CA 3.513 59.910 56.400 -0.004 0.000 0.813 98 E CB -0.029 29.668 29.700 -0.005 0.000 0.736 98 E HN 0.075 8.337 8.360 0.024 0.112 0.468 99 K N -5.374 115.007 120.400 -0.031 0.000 2.155 99 K HA -0.138 4.150 4.320 -0.054 0.000 0.203 99 K C 1.647 178.234 176.600 -0.022 0.000 1.052 99 K CA 2.255 58.517 56.287 -0.041 0.000 0.948 99 K CB -0.390 32.081 32.500 -0.049 0.000 0.728 99 K HN -0.659 7.562 8.250 -0.021 0.016 0.448 100 S N -1.113 114.580 115.700 -0.012 0.000 2.535 100 S HA -0.041 4.424 4.470 -0.008 0.000 0.214 100 S C -0.909 173.689 174.600 -0.003 0.000 0.980 100 S CA 0.183 58.379 58.200 -0.007 0.000 0.907 100 S CB 1.055 64.252 63.200 -0.004 0.000 0.790 100 S HN -0.015 8.130 8.310 -0.009 0.159 0.510 101 A N 1.666 124.485 122.820 -0.003 0.000 2.786 101 A HA 0.477 4.800 4.320 0.005 0.000 0.346 101 A C -2.841 174.745 177.584 0.004 0.000 1.265 101 A CA -3.117 48.922 52.037 0.004 0.000 0.858 101 A CB -0.043 18.962 19.000 0.009 0.000 1.118 101 A HN 0.124 8.009 8.150 -0.006 0.262 0.482 102 P HA 0.359 4.777 4.420 -0.004 0.000 0.277 102 P C -1.184 176.120 177.300 0.008 0.000 1.271 102 P CA -2.009 61.091 63.100 0.000 0.000 0.795 102 P CB -0.517 31.181 31.700 -0.003 0.000 1.101 103 P HA -0.017 4.414 4.420 0.019 0.000 0.246 103 P C -1.321 175.986 177.300 0.012 0.000 1.686 103 P CA -0.898 62.209 63.100 0.013 0.000 0.867 103 P CB -1.652 30.054 31.700 0.010 0.000 1.733 104 N N 0.746 119.453 118.700 0.012 0.000 2.441 104 N HA -0.224 4.520 4.740 0.007 0.000 0.251 104 N C 0.932 176.449 175.510 0.012 0.000 1.242 104 N CA 0.764 53.820 53.050 0.010 0.000 0.898 104 N CB 1.992 40.486 38.487 0.010 0.000 1.100 104 N HN -0.265 8.006 8.380 0.012 0.116 0.443 105 D N 0.376 120.782 120.400 0.010 0.000 2.228 105 D HA -0.305 4.341 4.640 0.010 0.000 0.203 105 D C 0.466 176.773 176.300 0.011 0.000 0.988 105 D CA 2.951 56.957 54.000 0.009 0.000 0.864 105 D CB -0.265 40.539 40.800 0.007 0.000 0.928 105 D HN 0.363 8.738 8.370 0.008 0.000 0.469 106 D N -1.080 119.327 120.400 0.012 0.000 2.400 106 D HA 0.090 4.737 4.640 0.012 0.000 0.243 106 D C 0.709 177.021 176.300 0.020 0.000 1.184 106 D CA -0.802 53.207 54.000 0.014 0.000 0.853 106 D CB -0.393 40.415 40.800 0.014 0.000 0.944 106 D HN -0.737 7.787 8.370 0.011 -0.147 0.501 107 K N -2.158 118.255 120.400 0.022 0.000 2.207 107 K HA -0.430 3.965 4.320 0.034 -0.054 0.208 107 K C 1.067 177.689 176.600 0.038 0.000 1.046 107 K CA 2.859 59.166 56.287 0.032 0.000 0.929 107 K CB -1.548 30.972 32.500 0.034 0.000 0.720 107 K HN 0.051 8.186 8.250 0.018 0.126 0.463 108 c N -1.242 117.374 118.600 0.026 0.000 2.398 108 c HA -0.256 4.328 4.570 0.023 0.000 0.276 108 c C 1.577 175.689 174.090 0.037 0.000 1.222 108 c CA 2.852 59.196 56.329 0.025 0.000 1.746 108 c CB -1.687 40.831 42.510 0.014 0.000 2.039 108 c HN 0.172 8.385 8.230 0.019 0.028 0.470 109 M N -4.259 115.359 119.600 0.032 0.000 2.382 109 M HA 0.015 4.517 4.480 0.038 0.000 0.247 109 M C 0.513 176.831 176.300 0.030 0.000 1.104 109 M CA 1.584 56.903 55.300 0.032 0.000 1.030 109 M CB 0.384 32.999 32.600 0.025 0.000 1.424 109 M HN 0.317 8.521 8.290 0.026 0.101 0.486 110 K N 0.313 120.732 120.400 0.032 0.000 2.118 110 K HA -0.127 4.207 4.320 0.022 0.000 0.214 110 K C 2.018 178.641 176.600 0.038 0.000 1.023 110 K CA 2.641 58.945 56.287 0.028 0.000 0.948 110 K CB 0.504 33.019 32.500 0.024 0.000 0.851 110 K HN 0.148 8.208 8.250 0.033 0.210 0.455 111 T N 2.883 117.468 114.554 0.052 0.000 2.685 111 T HA -0.405 3.978 4.350 0.055 0.000 0.268 111 T C 1.937 176.685 174.700 0.081 0.000 1.034 111 T CA 3.923 66.066 62.100 0.071 0.000 1.149 111 T CB -0.882 68.046 68.868 0.101 0.000 0.860 111 T HN -0.039 8.153 8.240 0.050 0.077 0.449 112 I N 2.098 122.725 120.570 0.094 0.000 2.145 112 I HA -0.455 3.866 4.170 0.142 -0.066 0.244 112 I C 1.139 177.284 176.117 0.046 0.000 1.075 112 I CA 2.838 64.196 61.300 0.096 0.000 1.332 112 I CB -0.928 37.126 38.000 0.089 0.000 1.033 112 I HN -0.459 7.805 8.210 0.088 -0.001 0.410 113 D N -1.813 118.603 120.400 0.028 0.000 2.170 113 D HA -0.355 4.277 4.640 -0.013 0.000 0.193 113 D C 2.226 178.517 176.300 -0.015 0.000 1.004 113 D CA 3.939 57.938 54.000 -0.002 0.000 0.860 113 D CB -0.090 40.711 40.800 0.001 0.000 0.931 113 D HN -0.046 8.249 8.370 0.034 0.095 0.448 114 V N -0.946 118.975 119.914 0.012 0.000 2.379 114 V HA -0.315 3.810 4.120 0.009 0.000 0.243 114 V C 1.357 177.473 176.094 0.036 0.000 1.035 114 V CA 3.541 65.854 62.300 0.021 0.000 1.035 114 V CB -0.273 31.569 31.823 0.031 0.000 0.673 114 V HN -0.139 7.949 8.190 0.027 0.118 0.457 115 A N -0.765 122.076 122.820 0.035 0.000 2.084 115 A HA -0.253 4.079 4.320 0.020 0.000 0.221 115 A C 1.438 179.021 177.584 -0.002 0.000 1.161 115 A CA 3.066 55.113 52.037 0.015 0.000 0.653 115 A CB -0.611 18.398 19.000 0.015 0.000 0.802 115 A HN 0.007 8.029 8.150 0.046 0.155 0.457 116 M N -8.074 111.510 119.600 -0.027 0.000 2.615 116 M HA 0.153 4.580 4.480 -0.089 0.000 0.262 116 M C 1.163 177.331 176.300 -0.220 0.000 1.198 116 M CA 2.010 57.247 55.300 -0.105 0.000 1.165 116 M CB 1.081 33.629 32.600 -0.087 0.000 1.310 116 M HN 0.062 8.106 8.290 -0.017 0.236 0.494 117 c N 2.067 120.582 118.600 -0.142 0.000 2.393 117 c HA -0.369 4.036 4.570 -0.275 0.000 0.276 117 c C 2.655 176.713 174.090 -0.052 0.000 1.215 117 c CA 4.509 60.752 56.329 -0.143 0.000 1.743 117 c CB -2.445 40.035 42.510 -0.050 0.000 2.044 117 c HN 0.018 7.987 8.230 -0.076 0.215 0.464 118 F N 0.794 120.675 119.950 -0.114 0.000 2.234 118 F HA -0.265 4.218 4.527 -0.073 0.000 0.299 118 F C 1.583 177.341 175.800 -0.069 0.000 1.087 118 F CA 1.823 59.776 58.000 -0.078 0.000 1.340 118 F CB -0.535 38.434 39.000 -0.053 0.000 1.031 118 F HN -0.052 8.358 8.300 0.183 0.000 0.500 119 K N -0.254 119.940 120.400 -0.343 0.000 2.152 119 K HA -0.410 3.499 4.320 -0.685 0.000 0.206 119 K C 1.822 178.315 176.600 -0.178 0.000 1.048 119 K CA 3.397 59.447 56.287 -0.396 0.000 0.933 119 K CB -0.312 32.064 32.500 -0.207 0.000 0.721 119 K HN 0.017 8.036 8.250 -0.188 0.118 0.447 120 K N -2.702 117.592 120.400 -0.177 0.000 2.147 120 K HA -0.265 4.208 4.320 0.255 0.000 0.205 120 K C 2.339 178.997 176.600 0.097 0.000 1.049 120 K CA 2.784 59.058 56.287 -0.022 0.000 0.936 120 K CB -0.342 31.966 32.500 -0.321 0.000 0.722 120 K HN -0.377 7.574 8.250 -0.272 0.136 0.446 121 E N -2.274 117.942 120.200 0.028 0.000 2.209 121 E HA -0.265 4.111 4.350 0.044 0.000 0.196 121 E C 1.311 177.891 176.600 -0.034 0.000 0.993 121 E CA 2.419 58.852 56.400 0.055 0.000 0.819 121 E CB -0.451 29.385 29.700 0.227 0.000 0.745 121 E HN -0.202 8.025 8.360 0.018 0.145 0.477 122 I N -3.784 116.726 120.570 -0.100 0.000 2.400 122 I HA -0.187 3.901 4.170 -0.137 0.000 0.248 122 I C 1.582 177.580 176.117 -0.197 0.000 1.109 122 I CA 0.120 61.330 61.300 -0.150 0.000 1.425 122 I CB -1.004 36.881 38.000 -0.192 0.000 1.094 122 I HN -0.488 7.486 8.210 -0.143 0.151 0.425 123 H N -0.726 118.242 119.070 -0.169 0.000 2.496 123 H HA -0.435 3.934 4.556 -0.312 0.000 0.296 123 H C -0.288 174.827 175.328 -0.354 0.000 1.107 123 H CA 3.506 59.420 56.048 -0.224 0.000 1.263 123 H CB 0.290 30.040 29.762 -0.020 0.000 1.369 123 H HN -0.531 7.720 8.280 0.095 0.086 0.541 124 K N -2.845 117.169 120.400 -0.644 0.000 2.675 124 K HA 0.060 4.033 4.320 -0.785 -0.125 0.213 124 K C 0.548 176.891 176.600 -0.429 0.000 1.074 124 K CA -1.123 54.794 56.287 -0.617 0.000 1.172 124 K CB -0.580 31.670 32.500 -0.417 0.000 0.927 124 K HN -0.912 6.969 8.250 -0.350 0.159 0.471 125 L N -0.013 120.903 121.223 -0.510 0.000 1.981 125 L HA -0.345 3.853 4.340 -0.237 0.000 0.243 125 L C 1.267 177.968 176.870 -0.282 0.000 1.088 125 L CA 2.397 57.013 54.840 -0.372 0.000 0.849 125 L CB -1.864 39.943 42.059 -0.421 0.000 0.914 125 L HN 0.320 8.019 8.230 -0.635 0.150 0.429 126 N N -2.697 115.833 118.700 -0.282 0.000 2.454 126 N HA -0.049 4.657 4.740 -0.056 0.000 0.177 126 N C -0.982 174.542 175.510 0.024 0.000 1.049 126 N CA 0.797 53.814 53.050 -0.054 0.000 0.887 126 N CB 0.907 39.459 38.487 0.109 0.000 1.095 126 N HN -0.135 7.981 8.380 -0.440 0.000 0.446 127 W N -2.981 118.288 121.300 -0.052 0.000 2.520 127 W HA 0.184 4.817 4.660 -0.045 0.000 0.323 127 W C -1.997 174.468 176.519 -0.090 0.000 1.062 127 W CA -1.892 55.420 57.345 -0.054 0.000 1.215 127 W CB 1.168 30.602 29.460 -0.043 0.000 1.340 127 W HN -0.586 7.125 8.180 -0.781 0.000 0.516 128 V N 4.812 124.770 119.914 0.073 0.000 2.289 128 V HA 0.416 4.403 4.120 -0.222 0.000 0.272 128 V C -1.333 174.822 176.094 0.101 0.000 1.026 128 V CA -4.452 57.821 62.300 -0.046 0.000 0.807 128 V CB 2.092 33.856 31.823 -0.099 0.000 1.044 128 V HN 0.415 8.684 8.190 0.131 0.000 0.443 129 P HA 0.244 4.763 4.420 0.164 0.000 0.228 129 P C -1.246 176.160 177.300 0.176 0.000 1.748 129 P CA -0.672 62.554 63.100 0.210 0.000 0.909 129 P CB -2.171 29.693 31.700 0.275 0.000 1.882 130 N N -0.166 118.617 118.700 0.138 0.000 2.133 130 N HA -0.361 4.478 4.740 0.166 0.000 0.193 130 N C 0.039 175.605 175.510 0.093 0.000 1.012 130 N CA 2.070 55.193 53.050 0.121 0.000 0.871 130 N CB -0.117 38.417 38.487 0.078 0.000 1.011 130 N HN 0.308 8.652 8.380 0.107 0.100 0.435 131 M N -0.178 119.469 119.600 0.079 0.000 2.035 131 M HA 0.125 4.637 4.480 0.054 0.000 0.286 131 M C -1.878 174.454 176.300 0.053 0.000 0.907 131 M CA -0.322 55.012 55.300 0.057 0.000 0.935 131 M CB 1.632 34.257 32.600 0.042 0.000 1.557 131 M HN -0.460 7.864 8.290 0.082 0.015 0.426 132 D N 2.459 122.890 120.400 0.051 0.000 2.593 132 D HA 0.194 4.855 4.640 0.035 0.000 0.251 132 D C -1.223 175.092 176.300 0.026 0.000 1.140 132 D CA -1.461 52.563 54.000 0.041 0.000 0.855 132 D CB 1.710 42.543 40.800 0.055 0.000 1.267 132 D HN 0.100 8.501 8.370 0.050 0.000 0.532 133 L N 0.832 122.065 121.223 0.017 0.000 2.737 133 L HA -0.025 4.324 4.340 0.014 0.000 0.279 133 L C -1.060 175.818 176.870 0.013 0.000 1.200 133 L CA 1.400 56.248 54.840 0.012 0.000 0.952 133 L CB -0.677 41.386 42.059 0.006 0.000 1.240 133 L HN 0.296 8.535 8.230 0.014 0.000 0.486 134 V N 7.405 127.327 119.914 0.015 0.000 2.854 134 V HA -0.091 4.039 4.120 0.018 0.000 0.236 134 V C 1.150 177.252 176.094 0.015 0.000 1.157 134 V CA 1.434 63.743 62.300 0.016 0.000 1.187 134 V CB 0.711 32.543 31.823 0.015 0.000 0.949 134 V HN 0.270 8.469 8.190 0.014 0.000 0.488 135 I N -3.338 117.240 120.570 0.013 0.000 4.035 135 I HA 0.134 4.311 4.170 0.012 0.000 0.321 135 I C 0.074 176.196 176.117 0.010 0.000 1.289 135 I CA -0.553 60.754 61.300 0.012 0.000 1.236 135 I CB 0.131 38.138 38.000 0.012 0.000 1.076 135 I HN -0.508 7.710 8.210 0.013 0.000 0.418 136 G N 0.870 109.675 108.800 0.009 0.000 2.171 136 G HA2 -0.390 3.574 3.960 0.007 0.000 0.238 136 G HA3 -0.390 3.573 3.960 0.006 0.000 0.238 136 G C -0.793 174.112 174.900 0.007 0.000 1.039 136 G CA -0.040 45.064 45.100 0.007 0.000 0.759 136 G HN -0.136 8.160 8.290 0.010 0.000 0.501 137 E N -1.007 119.198 120.200 0.009 0.000 2.259 137 E HA 0.180 4.535 4.350 0.008 0.000 0.257 137 E C -0.684 175.921 176.600 0.009 0.000 0.998 137 E CA -1.904 54.501 56.400 0.009 0.000 0.866 137 E CB 1.594 31.300 29.700 0.009 0.000 1.220 137 E HN -0.293 8.073 8.360 0.010 0.000 0.415 138 V N 0.423 120.342 119.914 0.009 0.000 2.400 138 V HA -0.137 3.988 4.120 0.009 0.000 0.263 138 V C -1.223 174.878 176.094 0.011 0.000 1.026 138 V CA 1.587 63.892 62.300 0.009 0.000 1.077 138 V CB -1.112 30.716 31.823 0.008 0.000 1.054 138 V HN 0.371 8.566 8.190 0.008 0.000 0.477 139 L N 6.373 127.603 121.223 0.012 0.000 1.276 139 L HA 0.126 4.475 4.340 0.015 0.000 0.093 139 L C -0.968 175.913 176.870 0.017 0.000 1.433 139 L CA 0.370 55.219 54.840 0.015 0.000 1.166 139 L CB 0.983 43.051 42.059 0.015 0.000 2.405 139 L HN 0.198 8.435 8.230 0.012 0.000 0.460 140 A N -1.147 121.683 122.820 0.017 0.000 2.281 140 A HA 0.188 4.521 4.320 0.022 0.000 0.329 140 A C -1.823 175.769 177.584 0.014 0.000 1.122 140 A CA -1.274 50.774 52.037 0.019 0.000 0.850 140 A CB 1.631 20.644 19.000 0.021 0.000 1.207 140 A HN -0.257 7.902 8.150 0.015 0.000 0.495 141 E N 1.477 121.686 120.200 0.015 0.000 1.795 141 E HA -0.053 4.303 4.350 0.009 0.000 0.261 141 E C 0.468 177.071 176.600 0.006 0.000 1.238 141 E CA -0.278 56.128 56.400 0.010 0.000 1.001 141 E CB -0.902 28.804 29.700 0.010 0.000 1.065 141 E HN 0.355 8.726 8.360 0.018 0.000 0.418 142 V N 0.000 119.917 119.914 0.005 0.000 2.409 142 V HA 0.000 4.122 4.120 0.003 0.000 0.244 142 V CA 0.000 62.302 62.300 0.003 0.000 1.235 142 V CB 0.000 31.825 31.823 0.004 0.000 1.184 142 V HN 0.000 8.184 8.190 0.006 0.010 0.556