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 2jqf_1_R DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQXXX XXXXKAKVQR KLK 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 29 M HA 0.000 4.181 4.480 -0.499 0.000 0.227 29 M C 0.000 176.234 176.300 -0.110 0.000 1.140 29 M CA 0.000 55.119 55.300 -0.302 0.000 0.988 29 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 30 E N 1.108 121.267 120.200 -0.068 0.000 2.231 30 E HA 0.520 5.075 4.350 0.017 -0.195 0.277 30 E C -0.649 175.973 176.600 0.036 0.000 0.999 30 E CA -1.133 55.265 56.400 -0.005 0.000 0.827 30 E CB 1.731 31.403 29.700 -0.047 0.000 1.101 30 E HN -0.346 7.960 8.360 -0.090 0.000 0.393 31 L N 5.014 126.308 121.223 0.118 0.000 2.401 31 L HA 0.375 4.684 4.340 -0.052 0.000 0.266 31 L C -1.008 175.882 176.870 0.033 0.000 0.991 31 L CA -1.080 53.786 54.840 0.044 0.000 0.818 31 L CB 4.041 46.142 42.059 0.070 0.000 1.321 31 L HN 0.550 8.894 8.230 0.191 0.000 0.413 32 T N 5.999 120.533 114.554 -0.034 0.000 2.723 32 T HA 0.259 4.759 4.350 -0.044 -0.177 0.297 32 T C 0.183 174.864 174.700 -0.032 0.000 0.925 32 T CA 0.658 62.733 62.100 -0.041 0.000 1.030 32 T CB 0.037 68.874 68.868 -0.051 0.000 0.905 32 T HN 0.408 8.603 8.240 -0.074 0.000 0.502 33 L N 5.995 127.191 121.223 -0.045 0.000 2.367 33 L HA -0.146 4.354 4.340 0.101 -0.099 0.215 33 L C 2.235 179.071 176.870 -0.056 0.000 1.197 33 L CA 0.799 55.625 54.840 -0.022 0.000 0.836 33 L CB 0.199 42.163 42.059 -0.159 0.000 1.242 33 L HN -0.270 7.919 8.230 -0.069 0.000 0.553 34 Y N -0.177 120.112 120.300 -0.019 0.000 2.373 34 Y HA -0.223 4.325 4.550 -0.003 0.000 0.293 34 Y C 0.664 176.568 175.900 0.007 0.000 1.129 34 Y CA 2.066 60.166 58.100 -0.000 0.000 1.226 34 Y CB -0.352 38.134 38.460 0.044 0.000 1.000 34 Y HN 0.389 8.808 8.280 0.232 0.000 0.549 35 N N -1.538 116.522 118.700 -1.067 0.000 2.521 35 N HA -0.104 4.426 4.740 -0.351 0.000 0.188 35 N C 0.858 176.198 175.510 -0.283 0.000 1.146 35 N CA -0.381 52.293 53.050 -0.628 0.000 0.893 35 N CB -1.061 36.942 38.487 -0.807 0.000 0.975 35 N HN -0.325 7.055 8.380 -1.634 0.020 0.451 36 G N -0.321 108.344 108.800 -0.225 0.000 2.241 36 G HA2 -0.486 3.419 3.960 -0.091 0.000 0.244 36 G HA3 -0.486 3.414 3.960 -0.100 0.000 0.244 36 G C -0.492 174.329 174.900 -0.131 0.000 0.998 36 G CA -0.149 44.876 45.100 -0.126 0.000 0.621 36 G HN -0.562 7.385 8.290 -0.254 0.191 0.519 37 E N 1.027 121.118 120.200 -0.181 0.000 2.442 37 E HA -0.110 4.166 4.350 -0.123 0.000 0.260 37 E C -1.104 175.421 176.600 -0.125 0.000 1.148 37 E CA 0.508 56.816 56.400 -0.153 0.000 0.976 37 E CB 1.018 30.600 29.700 -0.197 0.000 0.967 37 E HN 0.096 8.579 8.360 -0.253 -0.275 0.454 38 K N 0.424 120.758 120.400 -0.109 0.000 2.270 38 K HA 0.399 4.824 4.320 -0.065 -0.143 0.255 38 K C -0.937 175.591 176.600 -0.120 0.000 0.936 38 K CA -1.234 55.000 56.287 -0.088 0.000 0.809 38 K CB 1.651 34.105 32.500 -0.076 0.000 1.131 38 K HN 0.060 8.243 8.250 -0.110 0.000 0.427 39 K N 4.750 125.087 120.400 -0.105 0.000 2.464 39 K HA 0.304 4.441 4.320 -0.305 0.000 0.253 39 K C -1.850 174.534 176.600 -0.361 0.000 0.933 39 K CA -0.897 55.219 56.287 -0.285 0.000 0.801 39 K CB 3.805 36.097 32.500 -0.347 0.000 1.271 39 K HN 0.199 8.441 8.250 -0.014 0.000 0.430 40 T N 6.314 120.540 114.554 -0.547 0.000 2.767 40 T HA 0.364 4.733 4.350 -0.240 -0.163 0.284 40 T C -1.212 172.980 174.700 -0.847 0.000 0.973 40 T CA -0.147 61.653 62.100 -0.500 0.000 0.996 40 T CB 0.917 69.538 68.868 -0.412 0.000 0.927 40 T HN 0.300 8.221 8.240 -0.532 0.000 0.456 41 F N 5.986 125.767 119.950 -0.281 0.000 2.458 41 F HA 0.193 4.691 4.527 -0.049 0.000 0.336 41 F C -1.171 174.537 175.800 -0.154 0.000 1.114 41 F CA -1.139 56.802 58.000 -0.099 0.000 0.987 41 F CB 2.380 41.491 39.000 0.185 0.000 1.130 41 F HN 0.586 8.940 8.300 0.091 0.000 0.458 42 Y N 2.918 123.397 120.300 0.298 0.000 2.310 42 Y HA 0.082 4.620 4.550 -0.020 0.000 0.326 42 Y C 0.067 176.018 175.900 0.084 0.000 1.151 42 Y CA -0.877 57.199 58.100 -0.040 0.000 1.195 42 Y CB 0.824 38.998 38.460 -0.477 0.000 1.210 42 Y HN -0.041 8.401 8.280 0.271 0.000 0.483 43 S N 2.731 118.607 115.700 0.294 0.000 2.564 43 S HA -0.041 4.701 4.470 0.453 0.000 0.278 43 S C -0.473 174.188 174.600 0.101 0.000 1.333 43 S CA 1.045 59.429 58.200 0.307 0.000 1.048 43 S CB 0.808 64.182 63.200 0.290 0.000 0.900 43 S HN 0.191 8.645 8.310 0.240 0.000 0.505 44 R N 4.304 124.850 120.500 0.076 0.000 2.387 44 R HA 0.486 4.790 4.340 -0.060 0.000 0.314 44 R C -2.638 173.651 176.300 -0.018 0.000 0.958 44 R CA -3.380 52.712 56.100 -0.014 0.000 0.846 44 R CB 1.133 31.422 30.300 -0.018 0.000 1.147 44 R HN 0.266 8.601 8.270 0.109 0.000 0.447 45 P HA 0.047 4.661 4.420 -0.004 -0.196 0.274 45 P C -1.782 175.495 177.300 -0.038 0.000 1.231 45 P CA -0.858 62.228 63.100 -0.023 0.000 0.790 45 P CB 0.562 32.248 31.700 -0.024 0.000 0.951 46 N N 1.731 120.416 118.700 -0.026 0.000 2.524 46 N HA 0.055 4.982 4.740 -0.050 -0.217 0.261 46 N C -1.434 174.056 175.510 -0.033 0.000 0.998 46 N CA -0.756 52.274 53.050 -0.033 0.000 0.915 46 N CB 0.933 39.407 38.487 -0.021 0.000 1.187 46 N HN 0.126 8.497 8.380 -0.015 0.000 0.507 47 N N 4.627 123.311 118.700 -0.027 0.000 2.419 47 N HA 0.128 4.782 4.740 -0.143 0.000 0.216 47 N C 0.102 175.423 175.510 -0.316 0.000 1.118 47 N CA 0.846 53.798 53.050 -0.163 0.000 0.850 47 N CB 1.321 39.705 38.487 -0.171 0.000 1.292 47 N HN 0.253 8.779 8.380 0.036 -0.124 0.467 48 H N -0.316 118.751 119.070 -0.005 0.000 2.533 48 H HA 0.187 4.774 4.556 0.052 0.000 0.281 48 H C -1.387 173.976 175.328 0.058 0.000 1.238 48 H CA -0.475 55.596 56.048 0.038 0.000 1.024 48 H CB -0.451 29.338 29.762 0.046 0.000 1.604 48 H HN -0.542 7.977 8.280 0.203 -0.117 0.531 49 D N -2.633 117.823 120.400 0.093 0.000 2.811 49 D HA -0.405 4.325 4.640 0.086 -0.039 0.231 49 D C -0.856 175.514 176.300 0.117 0.000 1.157 49 D CA 1.619 55.691 54.000 0.119 0.000 0.716 49 D CB -1.616 39.283 40.800 0.164 0.000 1.077 49 D HN -0.025 8.323 8.370 0.025 0.037 0.428 50 N N -4.650 114.021 118.700 -0.048 0.000 2.623 50 N HA -0.128 4.258 4.740 -0.591 0.000 0.263 50 N C -0.326 174.829 175.510 -0.592 0.000 1.218 50 N CA -0.373 52.404 53.050 -0.456 0.000 0.949 50 N CB -1.163 37.075 38.487 -0.416 0.000 1.270 50 N HN -0.490 7.990 8.380 -0.018 -0.111 0.507 51 A N 1.000 123.658 122.820 -0.270 0.000 1.873 51 A HA -0.080 4.146 4.320 -0.157 0.000 0.215 51 A C 1.513 178.947 177.584 -0.251 0.000 1.186 51 A CA 2.886 54.823 52.037 -0.167 0.000 0.616 51 A CB -0.065 18.971 19.000 0.061 0.000 0.823 51 A HN -0.248 7.768 8.150 -0.055 0.101 0.442 52 W N -4.418 116.843 121.300 -0.064 0.000 2.342 52 W HA -0.406 4.203 4.660 -0.084 0.000 0.297 52 W C 0.726 177.175 176.519 -0.117 0.000 1.213 52 W CA 2.150 59.447 57.345 -0.081 0.000 1.251 52 W CB -1.422 28.002 29.460 -0.060 0.000 1.136 52 W HN 0.057 8.284 8.180 0.079 0.000 0.526 53 L N 1.357 121.757 121.223 -1.371 0.000 2.027 53 L HA -0.420 3.410 4.340 -0.850 0.000 0.206 53 L C 1.554 178.033 176.870 -0.651 0.000 1.074 53 L CA 3.250 57.329 54.840 -1.268 0.000 0.745 53 L CB 0.111 41.011 42.059 -1.932 0.000 0.898 53 L HN -0.487 6.201 8.230 -2.554 0.010 0.433 54 N N -0.763 117.618 118.700 -0.530 0.000 2.104 54 N HA -0.440 4.145 4.740 -0.258 0.000 0.190 54 N C 2.211 177.621 175.510 -0.168 0.000 1.024 54 N CA 3.170 56.051 53.050 -0.281 0.000 0.853 54 N CB -0.715 37.647 38.487 -0.208 0.000 1.008 54 N HN -0.219 7.779 8.380 -0.636 0.000 0.424 55 A N 0.524 123.269 122.820 -0.124 0.000 1.877 55 A HA -0.309 4.078 4.320 0.112 0.000 0.216 55 A C 1.731 179.339 177.584 0.040 0.000 1.186 55 A CA 3.199 55.253 52.037 0.029 0.000 0.620 55 A CB -0.429 18.595 19.000 0.041 0.000 0.822 55 A HN -0.345 7.695 8.150 -0.173 0.006 0.443 56 I N -1.489 119.030 120.570 -0.084 0.000 2.226 56 I HA -0.584 3.615 4.170 0.049 0.000 0.245 56 I C 1.944 177.841 176.117 -0.366 0.000 1.100 56 I CA 4.098 65.291 61.300 -0.179 0.000 1.374 56 I CB -0.206 37.596 38.000 -0.331 0.000 1.057 56 I HN -0.631 7.506 8.210 -0.123 0.000 0.413 57 L N -0.798 120.174 121.223 -0.418 0.000 2.017 57 L HA -0.540 3.530 4.340 -0.451 0.000 0.208 57 L C 2.295 179.019 176.870 -0.244 0.000 1.073 57 L CA 3.666 58.294 54.840 -0.354 0.000 0.745 57 L CB -0.616 41.306 42.059 -0.229 0.000 0.894 57 L HN 0.096 8.085 8.230 -0.403 0.000 0.432 58 Q N -2.034 117.667 119.800 -0.165 0.000 2.050 58 Q HA -0.354 3.797 4.340 -0.314 0.000 0.202 58 Q C 2.669 178.575 176.000 -0.157 0.000 0.980 58 Q CA 2.765 58.399 55.803 -0.283 0.000 0.840 58 Q CB -0.124 28.370 28.738 -0.407 0.000 0.898 58 Q HN -0.088 8.114 8.270 -0.113 0.000 0.424 59 L N 0.250 121.615 121.223 0.235 0.000 2.083 59 L HA -0.328 4.545 4.340 0.889 0.000 0.209 59 L C 1.872 179.047 176.870 0.508 0.000 1.083 59 L CA 3.141 58.322 54.840 0.568 0.000 0.752 59 L CB -0.417 41.958 42.059 0.527 0.000 0.899 59 L HN 0.105 8.485 8.230 0.251 0.000 0.433 60 F N -1.496 118.518 119.950 0.107 0.000 2.134 60 F HA -0.360 4.257 4.527 0.150 0.000 0.299 60 F C 2.306 178.139 175.800 0.055 0.000 1.097 60 F CA 2.870 60.930 58.000 0.100 0.000 1.264 60 F CB -0.737 38.312 39.000 0.083 0.000 1.001 60 F HN 0.238 8.690 8.300 0.578 0.195 0.479 61 R N -1.337 119.231 120.500 0.113 0.000 2.096 61 R HA -0.382 3.919 4.340 -0.064 0.000 0.235 61 R C 2.598 178.952 176.300 0.090 0.000 1.127 61 R CA 2.448 58.515 56.100 -0.055 0.000 0.968 61 R CB -0.607 29.472 30.300 -0.369 0.000 0.861 61 R HN -0.207 8.083 8.270 0.034 0.000 0.440 62 Y N 0.432 120.835 120.300 0.171 0.000 2.181 62 Y HA -0.313 4.433 4.550 0.326 0.000 0.288 62 Y C 1.118 177.136 175.900 0.196 0.000 1.146 62 Y CA 3.418 61.691 58.100 0.289 0.000 1.164 62 Y CB 0.615 39.352 38.460 0.461 0.000 0.982 62 Y HN -0.449 7.978 8.280 0.408 0.098 0.515 63 V N -9.613 110.543 119.914 0.404 0.000 3.415 63 V HA 0.013 4.311 4.120 0.297 0.000 0.325 63 V C -1.177 174.986 176.094 0.116 0.000 1.313 63 V CA -0.304 62.146 62.300 0.250 0.000 1.228 63 V CB -0.843 31.087 31.823 0.178 0.000 1.131 63 V HN -0.799 7.628 8.190 0.396 0.000 0.433 64 E N -1.335 118.915 120.200 0.082 0.000 2.560 64 E HA -0.433 3.928 4.350 0.018 0.000 0.158 64 E C -1.155 175.475 176.600 0.049 0.000 1.709 64 E CA 1.020 57.445 56.400 0.041 0.000 0.653 64 E CB -2.122 27.597 29.700 0.032 0.000 1.090 64 E HN -0.519 7.686 8.360 0.092 0.210 0.355 65 E N 1.586 121.823 120.200 0.062 0.000 2.149 65 E HA 0.393 4.761 4.350 0.031 0.000 0.255 65 E C -1.141 175.568 176.600 0.182 0.000 0.888 65 E CA -4.095 52.341 56.400 0.060 0.000 0.742 65 E CB 0.965 30.590 29.700 -0.125 0.000 1.164 65 E HN -0.429 7.980 8.360 0.083 0.000 0.422 66 P HA 0.020 4.554 4.420 0.190 0.000 0.237 66 P C 0.670 178.148 177.300 0.297 0.000 1.178 66 P CA 0.429 63.635 63.100 0.178 0.000 0.766 66 P CB 0.036 31.781 31.700 0.076 0.000 0.876 67 F N 1.792 121.800 119.950 0.098 0.000 2.025 67 F HA -0.349 4.166 4.527 -0.019 0.000 0.297 67 F C -0.231 175.607 175.800 0.063 0.000 1.132 67 F CA 2.343 60.355 58.000 0.019 0.000 1.191 67 F CB -0.275 38.714 39.000 -0.018 0.000 0.963 67 F HN -0.797 7.638 8.300 0.345 0.072 0.481 68 F N -5.885 114.344 119.950 0.464 0.000 2.898 68 F HA 0.066 4.621 4.527 0.046 0.000 0.290 68 F C 0.143 175.972 175.800 0.050 0.000 1.195 68 F CA -1.476 56.575 58.000 0.085 0.000 1.387 68 F CB -0.865 38.044 39.000 -0.153 0.000 0.976 68 F HN -0.226 8.467 8.300 0.654 0.000 0.510 69 D N 2.263 122.888 120.400 0.375 0.000 2.183 69 D HA -0.231 4.584 4.640 0.291 0.000 0.203 69 D C 1.044 177.502 176.300 0.263 0.000 0.969 69 D CA 2.528 56.709 54.000 0.302 0.000 0.842 69 D CB 0.350 41.321 40.800 0.285 0.000 0.957 69 D HN -0.329 8.129 8.370 0.455 0.186 0.484 70 W N -5.594 115.822 121.300 0.195 0.000 2.961 70 W HA -0.029 4.694 4.660 0.104 0.000 0.240 70 W C -0.763 175.836 176.519 0.134 0.000 1.305 70 W CA 0.628 58.055 57.345 0.137 0.000 1.465 70 W CB -0.903 28.627 29.460 0.118 0.000 1.135 70 W HN -0.235 8.347 8.180 0.670 0.000 0.688 71 V N -2.346 117.206 119.914 -0.603 0.000 3.379 71 V HA -0.062 3.669 4.120 -0.649 0.000 0.249 71 V C 0.144 176.101 176.094 -0.229 0.000 1.184 71 V CA 0.369 62.281 62.300 -0.647 0.000 1.106 71 V CB 1.666 32.931 31.823 -0.929 0.000 0.826 71 V HN -0.948 6.785 8.190 -0.439 0.194 0.465 72 Y N 1.315 121.503 120.300 -0.188 0.000 2.262 72 Y HA -0.245 4.251 4.550 -0.090 0.000 0.295 72 Y C 1.290 177.176 175.900 -0.022 0.000 1.121 72 Y CA 2.700 60.764 58.100 -0.060 0.000 1.144 72 Y CB 1.343 39.824 38.460 0.035 0.000 1.043 72 Y HN -0.575 7.752 8.280 0.079 0.000 0.528 73 S N 0.457 116.209 115.700 0.086 0.000 3.324 73 S HA 0.054 4.345 4.470 -0.299 0.000 0.229 73 S C -1.054 173.475 174.600 -0.118 0.000 1.417 73 S CA 0.089 58.246 58.200 -0.072 0.000 1.211 73 S CB -0.852 62.413 63.200 0.108 0.000 1.157 73 S HN -0.552 7.887 8.310 0.215 0.000 0.491 74 S N 2.133 117.733 115.700 -0.167 0.000 2.521 74 S HA 0.446 4.877 4.470 -0.064 0.000 0.295 74 S C -1.383 173.126 174.600 -0.152 0.000 1.098 74 S CA -3.529 54.606 58.200 -0.107 0.000 0.999 74 S CB 1.187 64.352 63.200 -0.057 0.000 1.034 74 S HN -0.600 7.489 8.310 -0.227 0.085 0.483 75 P HA 0.134 4.463 4.420 -0.150 0.000 0.225 75 P C -0.454 176.798 177.300 -0.080 0.000 1.156 75 P CA 0.557 63.590 63.100 -0.112 0.000 0.787 75 P CB 0.414 32.066 31.700 -0.081 0.000 0.802 76 E N -0.316 119.852 120.200 -0.054 0.000 2.283 76 E HA 0.086 4.417 4.350 -0.032 0.000 0.271 76 E C -0.664 175.905 176.600 -0.051 0.000 1.031 76 E CA -0.891 55.488 56.400 -0.034 0.000 0.868 76 E CB 1.070 30.769 29.700 -0.001 0.000 1.094 76 E HN -0.534 7.771 8.360 -0.044 0.029 0.401 77 N N 2.309 120.984 118.700 -0.041 0.000 2.448 77 N HA -0.084 4.605 4.740 -0.085 0.000 0.250 77 N C -0.297 175.179 175.510 -0.057 0.000 1.136 77 N CA 0.409 53.425 53.050 -0.056 0.000 0.953 77 N CB -0.377 38.094 38.487 -0.027 0.000 1.251 77 N HN 0.393 8.757 8.380 -0.025 0.000 0.502 78 L N 5.876 127.040 121.223 -0.098 0.000 2.783 78 L HA 0.252 4.576 4.340 -0.027 0.000 0.236 78 L C 0.603 177.370 176.870 -0.172 0.000 1.225 78 L CA -0.717 54.065 54.840 -0.098 0.000 1.026 78 L CB -0.576 41.404 42.059 -0.132 0.000 1.314 78 L HN 0.050 8.201 8.230 -0.131 0.000 0.489 79 T N 2.891 117.344 114.554 -0.169 0.000 2.652 79 T HA -0.429 3.748 4.350 -0.289 0.000 0.267 79 T C 1.497 176.066 174.700 -0.217 0.000 1.039 79 T CA 5.178 67.146 62.100 -0.219 0.000 1.153 79 T CB -0.060 68.718 68.868 -0.151 0.000 0.863 79 T HN -0.059 8.007 8.240 -0.127 0.098 0.428 80 L N -2.069 119.027 121.223 -0.211 0.000 2.265 80 L HA -0.313 3.862 4.340 -0.275 0.000 0.215 80 L C 1.872 178.692 176.870 -0.084 0.000 1.117 80 L CA 3.050 57.761 54.840 -0.214 0.000 0.782 80 L CB -0.603 41.315 42.059 -0.236 0.000 0.914 80 L HN 0.273 8.389 8.230 -0.191 0.000 0.441 81 E N -1.447 118.737 120.200 -0.027 0.000 2.112 81 E HA -0.225 4.202 4.350 0.128 0.000 0.190 81 E C 1.980 178.675 176.600 0.158 0.000 0.979 81 E CA 2.490 58.961 56.400 0.119 0.000 0.814 81 E CB -0.785 29.050 29.700 0.225 0.000 0.762 81 E HN -0.836 7.330 8.360 -0.061 0.157 0.460 82 A N -0.418 122.385 122.820 -0.027 0.000 2.015 82 A HA -0.159 4.287 4.320 0.211 0.000 0.219 82 A C 2.255 179.826 177.584 -0.022 0.000 1.163 82 A CA 2.839 54.839 52.037 -0.061 0.000 0.646 82 A CB -0.671 18.055 19.000 -0.457 0.000 0.806 82 A HN 0.041 8.105 8.150 -0.145 0.000 0.448 83 I N -1.596 118.937 120.570 -0.063 0.000 2.233 83 I HA -0.592 3.640 4.170 0.103 0.000 0.243 83 I C 1.454 177.587 176.117 0.027 0.000 1.093 83 I CA 4.042 65.342 61.300 -0.000 0.000 1.380 83 I CB -0.278 37.661 38.000 -0.102 0.000 1.067 83 I HN -0.392 7.729 8.210 -0.111 0.023 0.413 84 K N 0.403 120.819 120.400 0.027 0.000 2.009 84 K HA -0.451 3.900 4.320 0.051 0.000 0.210 84 K C 2.151 178.826 176.600 0.124 0.000 1.049 84 K CA 3.603 59.934 56.287 0.073 0.000 0.929 84 K CB -0.319 32.237 32.500 0.094 0.000 0.714 84 K HN -0.713 7.543 8.250 0.010 0.000 0.440 85 Q N -1.247 118.664 119.800 0.185 0.000 2.077 85 Q HA -0.317 4.130 4.340 0.180 0.000 0.206 85 Q C 2.475 178.601 176.000 0.209 0.000 0.989 85 Q CA 3.177 59.112 55.803 0.221 0.000 0.853 85 Q CB -0.223 28.722 28.738 0.346 0.000 0.907 85 Q HN -0.775 7.621 8.270 0.210 0.000 0.418 86 L N -1.775 119.583 121.223 0.224 0.000 2.042 86 L HA -0.472 4.007 4.340 0.231 0.000 0.210 86 L C 2.536 179.483 176.870 0.129 0.000 1.076 86 L CA 3.292 58.252 54.840 0.200 0.000 0.749 86 L CB -0.250 41.929 42.059 0.200 0.000 0.893 86 L HN -0.528 7.840 8.230 0.231 0.000 0.432 87 E N -0.339 119.919 120.200 0.097 0.000 2.106 87 E HA -0.340 4.144 4.350 0.047 -0.106 0.192 87 E C 2.076 178.728 176.600 0.085 0.000 0.984 87 E CA 3.005 59.446 56.400 0.069 0.000 0.806 87 E CB -0.195 29.541 29.700 0.061 0.000 0.750 87 E HN 0.016 8.363 8.360 0.098 0.072 0.458 88 D N -1.589 118.872 120.400 0.101 0.000 2.317 88 D HA -0.121 4.569 4.640 0.083 0.000 0.211 88 D C 1.718 178.082 176.300 0.107 0.000 0.966 88 D CA 2.543 56.601 54.000 0.097 0.000 0.876 88 D CB -0.135 40.724 40.800 0.099 0.000 0.927 88 D HN -0.185 8.148 8.370 0.112 0.104 0.519 89 L N -3.515 117.785 121.223 0.129 0.000 2.408 89 L HA 0.111 4.538 4.340 0.145 0.000 0.215 89 L C 1.103 178.058 176.870 0.142 0.000 1.081 89 L CA 1.687 56.616 54.840 0.150 0.000 0.840 89 L CB 1.169 43.339 42.059 0.185 0.000 1.002 89 L HN -0.321 7.834 8.230 0.136 0.156 0.468 90 T N -7.554 107.072 114.554 0.120 0.000 3.018 90 T HA 0.069 4.490 4.350 0.118 0.000 0.246 90 T C 1.400 176.144 174.700 0.073 0.000 1.026 90 T CA 0.192 62.352 62.100 0.102 0.000 1.081 90 T CB 2.456 71.377 68.868 0.088 0.000 0.970 90 T HN -0.095 8.115 8.240 0.114 0.099 0.475 91 G N 2.304 111.143 108.800 0.065 0.000 2.132 91 G HA2 -0.245 3.839 3.960 0.055 0.000 0.234 91 G HA3 -0.245 3.745 3.960 0.050 0.000 0.234 91 G C -0.369 174.551 174.900 0.034 0.000 0.989 91 G CA 0.233 45.363 45.100 0.051 0.000 0.676 91 G HN -0.039 8.174 8.290 0.072 0.120 0.522 92 L N -0.994 120.241 121.223 0.019 0.000 2.352 92 L HA 0.168 4.504 4.340 -0.006 0.000 0.269 92 L C -0.162 176.698 176.870 -0.017 0.000 1.034 92 L CA -1.246 53.586 54.840 -0.014 0.000 0.806 92 L CB 1.355 43.383 42.059 -0.053 0.000 1.244 92 L HN -0.736 7.471 8.230 0.024 0.038 0.447 93 E N 1.966 122.155 120.200 -0.018 0.000 1.893 93 E HA -0.022 4.545 4.350 0.084 -0.167 0.269 93 E C -0.153 176.424 176.600 -0.038 0.000 1.129 93 E CA -0.487 55.929 56.400 0.026 0.000 0.904 93 E CB -0.419 29.305 29.700 0.040 0.000 1.077 93 E HN 0.310 8.654 8.360 -0.026 0.000 0.407 94 L N 6.622 127.795 121.223 -0.082 0.000 2.990 94 L HA 0.145 4.279 4.340 -0.345 0.000 0.231 94 L C -1.029 175.835 176.870 -0.009 0.000 1.341 94 L CA -0.940 53.782 54.840 -0.196 0.000 1.208 94 L CB -1.590 40.289 42.059 -0.300 0.000 1.571 94 L HN 0.206 8.676 8.230 -0.047 -0.269 0.453 95 H N -0.979 118.136 119.070 0.075 0.000 2.545 95 H HA 0.081 4.733 4.556 0.160 0.000 0.283 95 H C 0.462 175.884 175.328 0.156 0.000 0.997 95 H CA 1.216 57.341 56.048 0.128 0.000 1.269 95 H CB 2.210 32.019 29.762 0.077 0.000 1.451 95 H HN -0.589 7.717 8.280 0.162 0.071 0.508 96 E N -0.535 119.806 120.200 0.235 0.000 2.723 96 E HA 0.166 4.639 4.350 0.205 0.000 0.219 96 E C -1.108 175.580 176.600 0.147 0.000 1.060 96 E CA -0.397 56.110 56.400 0.179 0.000 1.291 96 E CB 0.387 30.159 29.700 0.119 0.000 1.265 96 E HN -0.051 8.422 8.360 0.188 0.000 0.438 97 G N -0.996 107.928 108.800 0.207 0.000 2.675 97 G HA2 -0.152 4.071 3.960 0.437 0.000 0.686 97 G HA3 -0.152 3.886 3.960 0.130 0.000 0.686 97 G C -1.986 172.739 174.900 -0.292 0.000 1.215 97 G CA -0.142 45.037 45.100 0.133 0.000 0.777 97 G HN -0.163 8.250 8.290 0.315 0.066 0.638 98 G N -1.950 106.428 108.800 -0.703 0.000 2.601 98 G HA2 0.351 4.064 3.960 -0.412 0.000 0.291 98 G HA3 0.351 3.673 3.960 -1.063 0.000 0.291 98 G C -3.110 171.467 174.900 -0.538 0.000 1.456 98 G CA -0.561 44.094 45.100 -0.742 0.000 0.804 98 G HN -0.200 7.704 8.290 -0.644 0.000 0.499 99 P HA 0.281 4.657 4.420 -0.074 0.000 0.276 99 P C -1.318 175.928 177.300 -0.090 0.000 1.253 99 P CA -2.272 60.746 63.100 -0.136 0.000 0.766 99 P CB 0.556 32.200 31.700 -0.094 0.000 0.845 100 P HA -0.050 4.498 4.420 0.213 0.000 0.220 100 P C 0.874 178.233 177.300 0.099 0.000 1.152 100 P CA 2.070 65.254 63.100 0.141 0.000 0.812 100 P CB 0.013 31.820 31.700 0.178 0.000 0.792 101 A N -1.611 121.240 122.820 0.052 0.000 1.930 101 A HA -0.133 4.229 4.320 0.071 0.000 0.217 101 A C 2.550 180.194 177.584 0.100 0.000 1.175 101 A CA 2.605 54.675 52.037 0.053 0.000 0.627 101 A CB -0.840 18.154 19.000 -0.010 0.000 0.815 101 A HN 0.095 8.244 8.150 0.027 0.018 0.443 102 L N -1.950 119.312 121.223 0.065 0.000 2.072 102 L HA -0.305 4.130 4.340 0.158 0.000 0.205 102 L C 1.757 178.721 176.870 0.157 0.000 1.079 102 L CA 2.698 57.604 54.840 0.110 0.000 0.752 102 L CB 0.114 42.190 42.059 0.028 0.000 0.906 102 L HN -0.293 7.949 8.230 0.020 0.000 0.436 103 V N -1.126 118.843 119.914 0.091 0.000 2.332 103 V HA -0.571 3.598 4.120 0.082 0.000 0.248 103 V C 2.328 178.543 176.094 0.201 0.000 1.055 103 V CA 5.047 67.411 62.300 0.108 0.000 1.038 103 V CB -0.088 31.773 31.823 0.064 0.000 0.651 103 V HN -0.584 7.629 8.190 0.039 0.000 0.450 104 I N -0.954 119.761 120.570 0.241 0.000 2.439 104 I HA -0.340 4.040 4.170 0.349 0.000 0.251 104 I C 1.495 177.782 176.117 0.283 0.000 1.139 104 I CA 3.398 64.879 61.300 0.301 0.000 1.438 104 I CB -0.108 38.077 38.000 0.307 0.000 1.085 104 I HN -0.682 7.647 8.210 0.211 0.007 0.427 105 W N -1.305 120.048 121.300 0.088 0.000 3.180 105 W HA -0.143 4.557 4.660 0.065 0.000 0.254 105 W C -0.790 175.784 176.519 0.092 0.000 1.318 105 W CA 1.464 58.851 57.345 0.070 0.000 1.608 105 W CB -0.033 29.450 29.460 0.039 0.000 1.124 105 W HN -0.539 7.761 8.180 0.405 0.123 0.694 106 N N -2.531 116.261 118.700 0.154 0.000 2.250 106 N HA 0.054 4.841 4.740 0.078 0.000 0.190 106 N C -0.601 174.983 175.510 0.123 0.000 1.116 106 N CA 1.116 54.235 53.050 0.115 0.000 0.881 106 N CB 3.027 41.603 38.487 0.148 0.000 1.006 106 N HN -0.638 7.667 8.380 0.209 0.201 0.491 107 I N -7.601 113.029 120.570 0.101 0.000 3.491 107 I HA 0.424 4.566 4.170 -0.047 0.000 0.332 107 I C -0.812 175.269 176.117 -0.060 0.000 1.565 107 I CA -1.822 59.499 61.300 0.036 0.000 1.050 107 I CB -0.118 38.000 38.000 0.196 0.000 1.348 107 I HN -0.873 7.405 8.210 0.113 0.000 0.506 108 K N 1.544 121.899 120.400 -0.075 0.000 2.026 108 K HA -0.373 3.888 4.320 -0.098 0.000 0.208 108 K C 1.860 178.387 176.600 -0.122 0.000 1.048 108 K CA 3.862 60.071 56.287 -0.130 0.000 0.929 108 K CB -0.260 32.068 32.500 -0.287 0.000 0.713 108 K HN 0.101 8.251 8.250 -0.069 0.059 0.439 109 H N -4.915 114.090 119.070 -0.108 0.000 2.545 109 H HA -0.172 4.322 4.556 -0.104 0.000 0.282 109 H C 0.170 175.449 175.328 -0.082 0.000 1.020 109 H CA 1.218 57.211 56.048 -0.093 0.000 1.243 109 H CB -1.587 28.125 29.762 -0.084 0.000 1.377 109 H HN 0.251 8.658 8.280 0.211 0.000 0.581 110 L N -2.008 118.810 121.223 -0.676 0.000 2.477 110 L HA 0.003 4.053 4.340 -0.482 0.000 0.220 110 L C -0.146 176.454 176.870 -0.450 0.000 1.106 110 L CA -0.271 54.249 54.840 -0.533 0.000 0.851 110 L CB 0.839 42.660 42.059 -0.396 0.000 0.994 110 L HN -0.736 6.874 8.230 -0.709 0.194 0.462 111 L N -3.147 117.955 121.223 -0.201 0.000 2.334 111 L HA -0.111 4.155 4.340 -0.124 0.000 0.277 111 L C -0.512 176.294 176.870 -0.107 0.000 1.075 111 L CA -0.767 54.009 54.840 -0.107 0.000 0.804 111 L CB 1.458 43.507 42.059 -0.016 0.000 1.174 111 L HN -0.725 7.246 8.230 -0.170 0.157 0.438 112 H N 3.067 122.031 119.070 -0.176 0.000 2.529 112 H HA -0.068 4.411 4.556 -0.129 0.000 0.277 112 H C 0.510 175.777 175.328 -0.101 0.000 0.999 112 H CA 0.628 56.597 56.048 -0.132 0.000 1.256 112 H CB 0.878 30.569 29.762 -0.117 0.000 1.402 112 H HN 0.256 8.746 8.280 0.009 -0.205 0.566 113 T N 0.607 115.062 114.554 -0.165 0.000 2.816 113 T HA 0.001 4.218 4.350 -0.221 0.000 0.282 113 T C -1.244 173.356 174.700 -0.166 0.000 0.993 113 T CA 0.093 62.084 62.100 -0.182 0.000 0.994 113 T CB 1.197 69.984 68.868 -0.135 0.000 1.025 113 T HN -0.695 7.544 8.240 -0.104 -0.062 0.529 114 G N 1.305 110.026 108.800 -0.131 0.000 2.322 114 G HA2 0.223 4.116 3.960 -0.113 0.000 0.309 114 G HA3 0.223 4.132 3.960 -0.085 0.000 0.309 114 G C -2.035 172.825 174.900 -0.067 0.000 1.121 114 G CA -0.897 44.143 45.100 -0.099 0.000 0.886 114 G HN 0.251 8.471 8.290 -0.116 0.000 0.447 115 I N 3.800 124.334 120.570 -0.059 0.000 2.412 115 I HA 0.766 5.153 4.170 0.008 -0.212 0.296 115 I C -0.567 175.615 176.117 0.108 0.000 0.987 115 I CA -3.239 58.067 61.300 0.010 0.000 1.180 115 I CB 1.435 39.428 38.000 -0.012 0.000 1.340 115 I HN 0.139 8.295 8.210 -0.089 0.000 0.455 116 G N 3.637 112.562 108.800 0.208 0.000 2.846 116 G HA2 0.613 4.857 3.960 0.473 0.000 0.299 116 G HA3 0.613 4.815 3.960 0.151 -0.152 0.299 116 G C -2.075 172.947 174.900 0.204 0.000 1.242 116 G CA 0.161 45.435 45.100 0.290 0.000 0.800 116 G HN 0.623 8.889 8.290 0.118 0.096 0.538 117 T N -3.846 110.763 114.554 0.092 0.000 2.693 117 T HA 0.689 5.242 4.350 -0.047 -0.231 0.278 117 T C -0.101 174.644 174.700 0.075 0.000 0.994 117 T CA -2.586 59.514 62.100 0.001 0.000 1.033 117 T CB 3.248 72.070 68.868 -0.077 0.000 1.342 117 T HN 0.059 8.284 8.240 0.115 0.084 0.538 118 A N 1.343 124.233 122.820 0.116 0.000 1.851 118 A HA -0.261 4.230 4.320 0.285 0.000 0.216 118 A C 1.181 178.827 177.584 0.104 0.000 1.195 118 A CA 2.668 54.805 52.037 0.166 0.000 0.622 118 A CB -0.631 18.433 19.000 0.108 0.000 0.831 118 A HN 0.194 8.469 8.150 0.075 -0.080 0.444 119 S N -2.648 113.090 115.700 0.063 0.000 2.370 119 S HA -0.260 4.240 4.470 0.050 0.000 0.226 119 S C -0.077 174.560 174.600 0.062 0.000 1.033 119 S CA 2.703 60.935 58.200 0.053 0.000 1.011 119 S CB 0.683 63.905 63.200 0.036 0.000 0.852 119 S HN -0.560 8.029 8.310 0.046 -0.252 0.457 120 R N -0.302 120.239 120.500 0.069 0.000 2.423 120 R HA 0.339 4.718 4.340 0.065 0.000 0.293 120 R C -2.522 173.822 176.300 0.072 0.000 1.196 120 R CA -2.762 53.382 56.100 0.073 0.000 1.262 120 R CB 0.220 30.575 30.300 0.091 0.000 1.116 120 R HN -0.853 7.383 8.270 0.067 0.074 0.566 121 P HA 0.209 4.745 4.420 0.052 -0.085 0.274 121 P C -0.639 176.682 177.300 0.035 0.000 1.256 121 P CA -0.627 62.510 63.100 0.063 0.000 0.795 121 P CB 1.047 32.804 31.700 0.095 0.000 1.038 122 S N -1.721 113.983 115.700 0.007 0.000 2.647 122 S HA -0.018 4.463 4.470 0.018 0.000 0.276 122 S C 0.387 174.974 174.600 -0.022 0.000 1.184 122 S CA -0.890 57.310 58.200 -0.000 0.000 1.025 122 S CB 0.506 63.702 63.200 -0.006 0.000 1.238 122 S HN -0.493 7.810 8.310 -0.013 0.000 0.472 123 E N 0.523 120.710 120.200 -0.021 0.000 2.118 123 E HA -0.181 4.184 4.350 0.024 0.000 0.195 123 E C -0.838 175.722 176.600 -0.066 0.000 0.992 123 E CA 2.824 59.216 56.400 -0.014 0.000 0.804 123 E CB 0.377 30.066 29.700 -0.018 0.000 0.741 123 E HN 0.063 8.409 8.360 -0.022 0.000 0.458 124 V N -5.121 114.728 119.914 -0.108 0.000 2.808 124 V HA 0.268 4.223 4.120 -0.275 0.000 0.308 124 V C -1.606 174.341 176.094 -0.245 0.000 1.099 124 V CA -1.725 60.458 62.300 -0.195 0.000 0.920 124 V CB 2.766 34.525 31.823 -0.108 0.000 1.014 124 V HN -0.363 7.769 8.190 -0.082 0.008 0.425 125 C N 4.202 123.188 119.300 -0.522 0.000 3.236 125 C HA 0.642 5.199 4.460 -0.156 -0.190 0.312 125 C C -1.933 172.716 174.990 -0.567 0.000 1.374 125 C CA -1.856 56.881 59.018 -0.469 0.000 1.455 125 C CB 4.737 32.159 27.740 -0.530 0.000 1.834 125 C HN 0.164 7.922 8.230 -0.786 0.000 0.460 126 V N -3.281 116.493 119.914 -0.232 0.000 2.960 126 V HA 1.031 5.272 4.120 -0.086 -0.172 0.315 126 V C -0.813 175.332 176.094 0.084 0.000 1.087 126 V CA -3.118 59.128 62.300 -0.090 0.000 0.982 126 V CB 2.690 34.432 31.823 -0.135 0.000 1.039 126 V HN 0.321 8.425 8.190 -0.144 0.000 0.437 127 V N -0.809 119.171 119.914 0.111 0.000 2.715 127 V HA 0.030 4.236 4.120 0.144 0.000 0.299 127 V C -0.471 175.599 176.094 -0.039 0.000 1.054 127 V CA 0.645 62.985 62.300 0.066 0.000 1.077 127 V CB 0.365 32.184 31.823 -0.006 0.000 0.972 127 V HN -0.083 8.145 8.190 0.063 0.000 0.484 128 D N 3.522 123.901 120.400 -0.035 0.000 2.594 128 D HA 0.009 4.584 4.640 -0.108 0.000 0.256 128 D C 0.764 177.034 176.300 -0.051 0.000 1.393 128 D CA -0.742 53.213 54.000 -0.075 0.000 0.797 128 D CB -0.199 40.549 40.800 -0.087 0.000 1.110 128 D HN 0.218 8.587 8.370 -0.003 0.000 0.495 129 G N 0.166 108.942 108.800 -0.039 0.000 2.192 129 G HA2 -0.348 3.591 3.960 -0.035 0.000 0.193 129 G HA3 -0.348 3.593 3.960 -0.032 0.000 0.193 129 G C -0.347 174.537 174.900 -0.027 0.000 0.999 129 G CA -0.167 44.913 45.100 -0.034 0.000 0.659 129 G HN -0.091 8.177 8.290 -0.038 0.000 0.503 130 T N 3.030 117.570 114.554 -0.023 0.000 2.806 130 T HA 0.005 4.344 4.350 -0.018 0.000 0.290 130 T C -0.785 173.890 174.700 -0.042 0.000 0.966 130 T CA 0.578 62.665 62.100 -0.022 0.000 1.060 130 T CB 0.779 69.647 68.868 -0.001 0.000 0.927 130 T HN -0.525 7.814 8.240 -0.020 -0.111 0.485 131 D N 6.681 127.056 120.400 -0.041 0.000 2.434 131 D HA -0.023 4.585 4.640 -0.054 0.000 0.252 131 D C -0.777 175.479 176.300 -0.073 0.000 1.185 131 D CA 0.924 54.892 54.000 -0.053 0.000 0.886 131 D CB 0.111 40.885 40.800 -0.044 0.000 1.148 131 D HN 0.146 8.497 8.370 -0.031 0.000 0.483 132 M N 1.734 121.278 119.600 -0.094 0.000 2.706 132 M HA 0.282 4.789 4.480 -0.135 -0.108 0.304 132 M C -0.827 175.406 176.300 -0.111 0.000 1.217 132 M CA -1.719 53.507 55.300 -0.124 0.000 0.922 132 M CB 2.384 34.878 32.600 -0.177 0.000 1.637 132 M HN 0.274 8.513 8.290 -0.084 0.000 0.492 133 C N -1.403 117.790 119.300 -0.178 0.000 3.090 133 C HA 0.257 4.607 4.460 -0.184 0.000 0.305 133 C C 1.027 175.715 174.990 -0.503 0.000 1.292 133 C CA -1.041 57.833 59.018 -0.240 0.000 1.482 133 C CB 3.837 31.467 27.740 -0.183 0.000 1.897 133 C HN 0.351 8.654 8.230 -0.211 -0.199 0.469 134 L N 2.085 123.030 121.223 -0.464 0.000 2.349 134 L HA -0.308 3.456 4.340 -0.961 0.000 0.220 134 L C 0.030 176.611 176.870 -0.482 0.000 1.130 134 L CA 2.760 57.215 54.840 -0.642 0.000 0.791 134 L CB 0.066 41.848 42.059 -0.461 0.000 0.918 134 L HN 0.367 8.402 8.230 -0.326 0.000 0.444 135 A N -6.786 115.848 122.820 -0.310 0.000 2.307 135 A HA -0.049 4.275 4.320 0.007 0.000 0.218 135 A C 0.117 177.661 177.584 -0.066 0.000 1.228 135 A CA 0.492 52.461 52.037 -0.114 0.000 0.857 135 A CB -0.651 18.291 19.000 -0.097 0.000 0.897 135 A HN -0.367 7.555 8.150 -0.296 0.050 0.495 136 D N -2.608 117.616 120.400 -0.294 0.000 2.327 136 D HA 0.230 4.912 4.640 0.070 0.000 0.205 136 D C -1.097 175.253 176.300 0.082 0.000 0.989 136 D CA 1.765 55.716 54.000 -0.081 0.000 0.873 136 D CB 1.913 42.612 40.800 -0.168 0.000 0.955 136 D HN 0.177 7.973 8.370 -0.636 0.192 0.515 137 F N -7.432 112.594 119.950 0.126 0.000 2.685 137 F HA 0.611 4.903 4.527 -0.544 -0.091 0.315 137 F C -0.977 174.750 175.800 -0.121 0.000 1.126 137 F CA -2.563 55.325 58.000 -0.187 0.000 0.950 137 F CB 2.423 41.436 39.000 0.022 0.000 1.360 137 F HN -0.977 6.715 8.300 -1.014 0.000 0.469 138 H N -3.780 115.283 119.070 -0.011 0.000 2.581 138 H HA 0.352 4.997 4.556 0.149 0.000 0.275 138 H C -1.913 173.393 175.328 -0.037 0.000 1.126 138 H CA -1.741 54.281 56.048 -0.044 0.000 1.097 138 H CB 0.066 29.549 29.762 -0.465 0.000 1.626 138 H HN 0.097 7.625 8.280 -1.253 0.000 0.565 139 A N -3.906 118.992 122.820 0.130 0.000 2.581 139 A HA 0.766 5.340 4.320 0.008 -0.249 0.294 139 A C -2.351 175.081 177.584 -0.254 0.000 1.035 139 A CA -0.030 51.930 52.037 -0.128 0.000 0.684 139 A CB 2.605 21.256 19.000 -0.581 0.000 1.282 139 A HN -0.585 7.652 8.150 0.247 0.061 0.417 140 G N -2.078 106.478 108.800 -0.407 0.000 2.320 140 G HA2 0.243 3.918 3.960 -0.412 0.000 0.297 140 G HA3 0.243 3.892 3.960 -0.720 -0.121 0.297 140 G C -2.969 171.581 174.900 -0.585 0.000 1.344 140 G CA 0.690 45.464 45.100 -0.542 0.000 0.851 140 G HN 0.030 7.963 8.290 -0.596 0.000 0.567 141 I N -0.365 119.866 120.570 -0.566 0.000 2.385 141 I HA 0.373 4.667 4.170 -0.060 -0.160 0.294 141 I C -0.969 174.789 176.117 -0.599 0.000 0.988 141 I CA -0.036 61.074 61.300 -0.317 0.000 1.265 141 I CB 1.223 39.147 38.000 -0.127 0.000 1.388 141 I HN -0.008 7.803 8.210 -0.501 0.098 0.480 142 F N 4.315 124.257 119.950 -0.013 0.000 2.746 142 F HA 0.810 5.475 4.527 -0.001 -0.138 0.378 142 F C -0.811 175.016 175.800 0.046 0.000 1.165 142 F CA -2.197 55.830 58.000 0.046 0.000 1.089 142 F CB 3.985 43.106 39.000 0.203 0.000 1.439 142 F HN 0.362 8.877 8.300 0.357 0.000 0.516 143 L N -0.159 121.246 121.223 0.303 0.000 2.506 143 L HA 0.388 4.944 4.340 0.095 -0.159 0.247 143 L C -1.011 175.977 176.870 0.197 0.000 1.141 143 L CA -1.400 53.541 54.840 0.168 0.000 0.973 143 L CB 0.924 43.058 42.059 0.125 0.000 1.319 143 L HN 0.165 8.640 8.230 0.409 0.000 0.455 144 K N 3.987 124.454 120.400 0.113 0.000 2.034 144 K HA -0.232 4.207 4.320 0.199 0.000 0.225 144 K C -0.215 176.460 176.600 0.125 0.000 1.190 144 K CA 0.468 56.782 56.287 0.046 0.000 1.152 144 K CB -1.582 30.723 32.500 -0.326 0.000 1.300 144 K HN 0.436 8.702 8.250 0.026 0.000 0.268 145 G N 3.201 112.086 108.800 0.141 0.000 2.592 145 G HA2 -0.312 3.703 3.960 0.091 0.000 0.684 145 G HA3 -0.312 3.707 3.960 0.098 0.000 0.684 145 G C -2.298 172.669 174.900 0.113 0.000 1.291 145 G CA -0.734 44.432 45.100 0.110 0.000 0.891 145 G HN -0.099 8.259 8.290 0.165 0.031 0.544 146 Q N 1.317 121.167 119.800 0.083 0.000 2.259 146 Q HA 0.069 4.454 4.340 0.075 0.000 0.246 146 Q C 0.411 176.468 176.000 0.094 0.000 0.920 146 Q CA 0.556 56.404 55.803 0.075 0.000 0.895 146 Q CB 0.476 29.242 28.738 0.047 0.000 1.220 146 Q HN 0.240 8.547 8.270 0.062 0.000 0.439 147 E N -1.284 118.972 120.200 0.093 0.000 2.476 147 E HA -0.431 3.975 4.350 0.093 0.000 0.251 147 E C -1.262 175.458 176.600 0.200 0.000 1.130 147 E CA 0.808 57.274 56.400 0.110 0.000 0.736 147 E CB -1.467 28.280 29.700 0.077 0.000 1.298 147 E HN 0.496 8.902 8.360 0.076 0.000 0.400 148 H N -2.324 116.773 119.070 0.046 0.000 3.079 148 H HA 0.118 4.709 4.556 0.057 0.000 0.356 148 H C -2.674 172.684 175.328 0.050 0.000 1.221 148 H CA -0.304 55.769 56.048 0.042 0.000 1.185 148 H CB 3.112 32.880 29.762 0.010 0.000 1.882 148 H HN -0.564 7.805 8.280 0.171 0.013 0.543 149 A N 2.973 125.500 122.820 -0.488 0.000 2.574 149 A HA 0.569 4.937 4.320 -0.145 -0.135 0.297 149 A C -2.639 174.737 177.584 -0.347 0.000 1.062 149 A CA -1.026 50.853 52.037 -0.263 0.000 0.686 149 A CB 3.445 22.408 19.000 -0.062 0.000 1.285 149 A HN 0.022 7.696 8.150 -0.793 0.000 0.403 150 V N -3.801 116.022 119.914 -0.152 0.000 3.159 150 V HA 0.467 4.527 4.120 -0.099 0.000 0.308 150 V C -2.123 174.055 176.094 0.140 0.000 1.190 150 V CA -2.185 60.069 62.300 -0.077 0.000 1.037 150 V CB 3.271 34.987 31.823 -0.179 0.000 1.060 150 V HN -0.383 7.786 8.190 -0.034 0.000 0.437 151 F N 3.187 123.142 119.950 0.008 0.000 2.370 151 F HA 0.478 5.241 4.527 0.181 -0.126 0.324 151 F C -1.485 174.429 175.800 0.191 0.000 1.116 151 F CA -1.243 56.824 58.000 0.111 0.000 1.123 151 F CB 2.875 41.885 39.000 0.016 0.000 1.238 151 F HN 0.028 8.454 8.300 0.210 0.000 0.536 152 A N 1.924 124.454 122.820 -0.483 0.000 2.604 152 A HA 0.865 5.509 4.320 0.262 -0.166 0.295 152 A C -2.306 175.214 177.584 -0.106 0.000 1.067 152 A CA -0.994 51.071 52.037 0.047 0.000 0.683 152 A CB 3.386 22.550 19.000 0.273 0.000 1.281 152 A HN -0.100 7.249 8.150 -1.335 0.000 0.407 153 C N -4.524 114.825 119.300 0.081 0.000 3.332 153 C HA 0.860 5.177 4.460 -0.336 -0.059 0.329 153 C C -2.112 172.401 174.990 -0.794 0.000 1.434 153 C CA -2.789 56.069 59.018 -0.266 0.000 1.314 153 C CB 3.626 31.476 27.740 0.183 0.000 1.664 153 C HN 0.140 8.505 8.230 0.225 0.000 0.457 154 V N 1.744 121.159 119.914 -0.832 0.000 2.385 154 V HA 0.139 3.492 4.120 -1.278 0.000 0.269 154 V C -0.268 175.704 176.094 -0.204 0.000 1.043 154 V CA -0.150 61.677 62.300 -0.788 0.000 0.906 154 V CB -0.832 30.693 31.823 -0.497 0.000 0.995 154 V HN 0.314 8.236 8.190 -0.447 0.000 0.467 155 T N 2.577 117.040 114.554 -0.151 0.000 2.870 155 T HA 0.887 5.438 4.350 -0.029 -0.219 0.277 155 T C 2.102 176.784 174.700 -0.030 0.000 1.000 155 T CA -2.794 59.268 62.100 -0.064 0.000 0.982 155 T CB 2.827 71.610 68.868 -0.142 0.000 1.249 155 T HN 0.419 8.546 8.240 -0.188 0.000 0.589 156 S N 0.006 115.684 115.700 -0.036 0.000 2.607 156 S HA -0.051 4.427 4.470 0.014 0.000 0.224 156 S C 0.222 174.837 174.600 0.025 0.000 0.969 156 S CA 2.179 60.377 58.200 -0.003 0.000 0.927 156 S CB -0.471 62.718 63.200 -0.018 0.000 0.772 156 S HN 0.336 8.606 8.310 -0.068 0.000 0.533 157 N N 0.288 119.012 118.700 0.041 0.000 2.200 157 N HA 0.192 5.001 4.740 0.116 0.000 0.224 157 N C -1.208 174.447 175.510 0.242 0.000 1.179 157 N CA -0.919 52.217 53.050 0.142 0.000 0.877 157 N CB 1.062 39.651 38.487 0.169 0.000 1.072 157 N HN -0.719 7.581 8.380 -0.008 0.075 0.519 158 G N -1.779 107.137 108.800 0.193 0.000 2.352 158 G HA2 -0.129 3.938 3.960 0.178 0.000 0.324 158 G HA3 -0.129 3.988 3.960 0.261 0.000 0.324 158 G C -2.199 172.847 174.900 0.244 0.000 1.249 158 G CA -0.535 44.701 45.100 0.227 0.000 1.053 158 G HN -0.715 7.585 8.290 0.111 0.057 0.492 159 W N 1.099 122.496 121.300 0.161 0.000 2.335 159 W HA 0.537 5.499 4.660 0.181 -0.194 0.306 159 W C -0.501 176.142 176.519 0.206 0.000 1.216 159 W CA 0.393 57.822 57.345 0.139 0.000 1.237 159 W CB 0.921 30.351 29.460 -0.051 0.000 1.243 159 W HN 0.230 8.684 8.180 0.456 0.000 0.493 160 Y N 4.941 125.366 120.300 0.208 0.000 2.568 160 Y HA 0.409 5.188 4.550 0.184 -0.119 0.327 160 Y C -1.439 174.540 175.900 0.132 0.000 1.163 160 Y CA -1.267 56.924 58.100 0.151 0.000 1.219 160 Y CB 4.688 43.194 38.460 0.077 0.000 1.308 160 Y HN 0.075 8.591 8.280 0.395 0.000 0.503 161 A N -1.270 121.519 122.820 -0.052 0.000 2.402 161 A HA 0.636 5.223 4.320 0.116 -0.197 0.291 161 A C -1.305 175.953 177.584 -0.544 0.000 1.051 161 A CA -1.466 50.473 52.037 -0.163 0.000 0.716 161 A CB 2.972 21.884 19.000 -0.147 0.000 1.223 161 A HN 0.654 8.616 8.150 -0.313 0.000 0.425 162 I N 4.695 125.058 120.570 -0.346 0.000 2.227 162 I HA -0.076 3.504 4.170 -1.173 -0.113 0.297 162 I C -0.881 174.998 176.117 -0.398 0.000 1.173 162 I CA -0.047 60.833 61.300 -0.700 0.000 1.356 162 I CB -0.586 37.019 38.000 -0.659 0.000 1.485 162 I HN -0.008 8.205 8.210 0.005 0.000 0.604 163 D N 7.839 128.041 120.400 -0.331 0.000 2.398 163 D HA -0.143 4.457 4.640 -0.066 0.000 0.250 163 D C 0.131 176.418 176.300 -0.022 0.000 1.287 163 D CA 0.730 54.695 54.000 -0.059 0.000 0.992 163 D CB -0.334 40.587 40.800 0.201 0.000 1.071 163 D HN -0.342 7.698 8.370 -0.504 0.028 0.514 164 D N 4.884 125.258 120.400 -0.044 0.000 4.590 164 D HA -0.503 4.120 4.640 -0.028 0.000 0.236 164 D C 0.326 176.645 176.300 0.031 0.000 0.534 164 D CA 3.643 57.638 54.000 -0.008 0.000 1.368 164 D CB -1.142 39.675 40.800 0.028 0.000 0.860 164 D HN 0.093 8.420 8.370 -0.071 0.000 0.382 165 E N 0.151 120.401 120.200 0.082 0.000 2.989 165 E HA 0.199 4.706 4.350 0.261 0.000 0.207 165 E C -1.696 175.057 176.600 0.255 0.000 0.989 165 E CA -0.971 55.538 56.400 0.182 0.000 1.186 165 E CB 0.986 30.761 29.700 0.125 0.000 1.141 165 E HN -0.132 8.273 8.360 0.076 0.000 0.454 166 D N 0.325 120.849 120.400 0.207 0.000 2.686 166 D HA 0.275 5.147 4.640 0.387 0.000 0.249 166 D C -2.209 174.217 176.300 0.210 0.000 1.260 166 D CA -0.620 53.572 54.000 0.321 0.000 0.910 166 D CB 2.781 43.772 40.800 0.318 0.000 1.323 166 D HN -0.236 8.004 8.370 0.055 0.163 0.561 167 F N 2.678 122.727 119.950 0.164 0.000 2.385 167 F HA 0.176 4.662 4.527 -0.067 0.000 0.360 167 F C -0.180 175.737 175.800 0.195 0.000 1.122 167 F CA -0.791 57.266 58.000 0.095 0.000 1.090 167 F CB 0.780 39.875 39.000 0.159 0.000 1.150 167 F HN 0.240 8.979 8.300 0.732 0.000 0.472 168 Y N 0.837 121.241 120.300 0.173 0.000 2.624 168 Y HA 0.482 5.014 4.550 -0.029 0.000 0.334 168 Y C -3.462 172.071 175.900 -0.612 0.000 1.155 168 Y CA -3.259 54.775 58.100 -0.109 0.000 1.046 168 Y CB 0.537 38.981 38.460 -0.027 0.000 1.316 168 Y HN 0.027 7.887 8.280 -0.699 0.000 0.457 169 P HA -0.046 3.753 4.420 -1.232 -0.118 0.276 169 P C -1.987 175.387 177.300 0.124 0.000 1.235 169 P CA 0.364 63.048 63.100 -0.693 0.000 0.772 169 P CB 0.276 31.725 31.700 -0.417 0.000 0.871 170 W N 5.931 127.208 121.300 -0.039 0.000 3.423 170 W HA 0.036 4.727 4.660 0.051 0.000 0.330 170 W C -2.574 173.954 176.519 0.014 0.000 1.102 170 W CA -0.415 56.967 57.345 0.061 0.000 1.261 170 W CB 2.683 32.270 29.460 0.212 0.000 1.283 170 W HN 0.862 9.014 8.180 0.162 0.126 0.447 171 T N 8.194 122.345 114.554 -0.672 0.000 2.727 171 T HA 0.132 4.133 4.350 -0.582 0.000 0.295 171 T C -1.896 171.888 174.700 -1.525 0.000 0.915 171 T CA -1.328 60.280 62.100 -0.820 0.000 1.066 171 T CB -0.154 68.404 68.868 -0.518 0.000 0.891 171 T HN -0.094 7.829 8.240 -0.527 0.000 0.516 172 P HA 0.196 3.171 4.420 -2.408 0.000 0.274 172 P C -1.914 174.814 177.300 -0.953 0.000 1.237 172 P CA -0.931 61.117 63.100 -1.753 0.000 0.793 172 P CB 1.129 31.523 31.700 -2.178 0.000 0.977 173 D N -0.599 119.508 120.400 -0.489 0.000 2.255 173 D HA 0.202 4.660 4.640 -0.302 0.000 0.249 173 D C 0.301 176.575 176.300 -0.042 0.000 1.078 173 D CA -2.950 50.915 54.000 -0.226 0.000 0.896 173 D CB 0.786 41.534 40.800 -0.086 0.000 1.194 173 D HN -0.092 8.070 8.370 -0.346 0.000 0.429 174 P HA -0.002 4.516 4.420 0.164 0.000 0.233 174 P C -0.763 176.551 177.300 0.024 0.000 1.167 174 P CA 1.053 64.162 63.100 0.016 0.000 0.770 174 P CB 0.454 32.098 31.700 -0.094 0.000 0.837 175 S N -3.696 112.009 115.700 0.008 0.000 2.502 175 S HA -0.083 4.375 4.470 -0.020 0.000 0.215 175 S C -0.184 174.431 174.600 0.024 0.000 1.009 175 S CA 1.000 59.199 58.200 -0.002 0.000 0.908 175 S CB 1.025 64.217 63.200 -0.013 0.000 0.801 175 S HN -0.565 7.894 8.310 -0.006 -0.152 0.505 176 D N 2.116 122.565 120.400 0.082 0.000 2.894 176 D HA 0.202 4.884 4.640 0.070 0.000 0.248 176 D C -1.857 174.533 176.300 0.149 0.000 1.291 176 D CA 0.160 54.234 54.000 0.123 0.000 0.840 176 D CB 0.012 40.921 40.800 0.181 0.000 1.044 176 D HN -0.710 7.606 8.370 0.097 0.113 0.484 177 V N -1.470 118.431 119.914 -0.021 0.000 2.448 177 V HA 0.209 4.082 4.120 -0.648 -0.141 0.295 177 V C -1.680 174.226 176.094 -0.313 0.000 1.025 177 V CA -1.949 60.109 62.300 -0.404 0.000 0.859 177 V CB 1.084 32.577 31.823 -0.551 0.000 0.988 177 V HN -0.585 7.510 8.190 -0.025 0.079 0.431 178 L N 7.518 128.547 121.223 -0.323 0.000 2.187 178 L HA 0.055 4.331 4.340 -0.106 0.000 0.197 178 L C -0.631 176.168 176.870 -0.117 0.000 1.090 178 L CA 1.641 56.384 54.840 -0.160 0.000 0.781 178 L CB 0.779 42.766 42.059 -0.121 0.000 0.956 178 L HN 0.842 8.807 8.230 -0.441 0.000 0.463 179 V N -5.270 114.521 119.914 -0.205 0.000 2.581 179 V HA 0.651 4.840 4.120 -0.178 -0.175 0.303 179 V C -1.145 174.762 176.094 -0.312 0.000 1.041 179 V CA -1.975 60.204 62.300 -0.202 0.000 0.907 179 V CB 2.134 33.871 31.823 -0.144 0.000 0.994 179 V HN -0.792 7.222 8.190 -0.293 0.000 0.442 180 F N 1.852 121.522 119.950 -0.467 0.000 2.686 180 F HA 0.851 5.141 4.527 -0.699 -0.182 0.311 180 F C -2.705 172.878 175.800 -0.361 0.000 1.128 180 F CA -2.345 55.275 58.000 -0.633 0.000 0.946 180 F CB 3.280 41.620 39.000 -1.099 0.000 1.336 180 F HN 0.336 8.039 8.300 -0.995 0.000 0.457 181 V N 1.049 120.787 119.914 -0.293 0.000 2.334 181 V HA 0.541 4.472 4.120 -0.315 0.000 0.281 181 V C -1.892 174.033 176.094 -0.281 0.000 1.016 181 V CA -3.209 58.892 62.300 -0.333 0.000 0.832 181 V CB 2.096 33.686 31.823 -0.387 0.000 0.999 181 V HN 0.530 8.552 8.190 -0.280 0.000 0.439 182 P HA 0.266 4.990 4.420 0.142 -0.219 0.275 182 P C -0.671 176.620 177.300 -0.014 0.000 1.228 182 P CA -1.174 61.972 63.100 0.075 0.000 0.786 182 P CB 0.882 32.706 31.700 0.207 0.000 0.927 183 Y N 1.172 121.548 120.300 0.126 0.000 2.285 183 Y HA -0.383 4.297 4.550 0.215 0.000 0.356 183 Y C 1.800 177.786 175.900 0.144 0.000 1.267 183 Y CA 1.108 59.295 58.100 0.145 0.000 1.574 183 Y CB 0.147 38.653 38.460 0.076 0.000 1.378 183 Y HN -0.292 8.138 8.280 0.249 0.000 0.679 184 D N -2.167 118.434 120.400 0.336 0.000 3.146 184 D HA -0.453 4.314 4.640 0.211 0.000 0.362 184 D C 0.249 176.652 176.300 0.171 0.000 1.082 184 D CA 2.380 56.513 54.000 0.222 0.000 1.135 184 D CB 0.140 41.054 40.800 0.190 0.000 1.068 184 D HN 0.219 8.835 8.370 0.410 0.000 0.500 194 A N -0.682 122.158 122.820 0.034 0.000 2.429 194 A HA 0.036 4.371 4.320 0.024 0.000 0.295 194 A C -2.039 175.560 177.584 0.025 0.000 1.032 194 A CA -0.129 51.925 52.037 0.029 0.000 0.572 194 A CB 1.665 20.686 19.000 0.035 0.000 1.487 194 A HN 0.168 8.319 8.150 0.033 0.018 0.632 195 K N -0.948 119.464 120.400 0.021 0.000 2.118 195 K HA 0.114 4.444 4.320 0.018 0.000 0.240 195 K C 0.486 177.099 176.600 0.022 0.000 1.035 195 K CA -0.180 56.118 56.287 0.018 0.000 0.899 195 K CB 0.167 32.674 32.500 0.013 0.000 1.085 195 K HN 0.197 8.459 8.250 0.020 0.000 0.498 196 V N -4.946 114.981 119.914 0.021 0.000 3.883 196 V HA -0.328 3.806 4.120 0.024 0.000 0.217 196 V C -1.186 174.928 176.094 0.033 0.000 0.472 196 V CA 1.675 63.991 62.300 0.025 0.000 0.955 196 V CB -2.046 29.791 31.823 0.023 0.000 1.038 196 V HN 0.575 8.776 8.190 0.018 0.000 1.215 197 Q N -4.394 115.425 119.800 0.032 0.000 1.924 197 Q HA 0.064 4.427 4.340 0.038 0.000 0.207 197 Q C -1.890 174.128 176.000 0.030 0.000 0.831 197 Q CA -0.111 55.714 55.803 0.036 0.000 0.940 197 Q CB 1.307 30.071 28.738 0.042 0.000 1.263 197 Q HN 0.049 8.295 8.270 0.027 0.040 0.397 198 R N -1.888 118.627 120.500 0.026 0.000 2.740 198 R HA 0.236 4.590 4.340 0.023 0.000 0.282 198 R C -0.365 175.947 176.300 0.019 0.000 0.969 198 R CA -0.937 55.176 56.100 0.022 0.000 0.918 198 R CB 1.709 32.021 30.300 0.020 0.000 1.175 198 R HN -0.435 7.850 8.270 0.025 0.000 0.464 199 K N 3.187 123.598 120.400 0.018 0.000 2.220 199 K HA 0.016 4.345 4.320 0.016 0.000 0.283 199 K C -0.541 176.067 176.600 0.013 0.000 1.098 199 K CA -0.162 56.134 56.287 0.015 0.000 0.928 199 K CB -1.251 31.258 32.500 0.014 0.000 1.214 199 K HN 0.325 8.586 8.250 0.018 0.000 0.442 200 L N 5.855 127.086 121.223 0.013 0.000 2.895 200 L HA 0.132 4.479 4.340 0.011 0.000 0.168 200 L C 0.158 177.034 176.870 0.010 0.000 1.252 200 L CA 0.785 55.631 54.840 0.011 0.000 1.305 200 L CB 0.930 42.995 42.059 0.011 0.000 2.208 200 L HN 0.119 8.357 8.230 0.014 0.000 0.503 201 K N 0.000 120.405 120.400 0.009 0.000 2.780 201 K HA 0.000 4.325 4.320 0.008 0.000 0.191 201 K CA 0.000 56.292 56.287 0.008 0.000 0.838 201 K CB 0.000 32.504 32.500 0.007 0.000 1.064 201 K HN 0.000 8.255 8.250 0.008 0.000 0.543