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 2hx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTINTEVFIR RNKLRRHFES EFRQINNEIR EASKAAGVSS FHLKYSQALL DATA SEQUENCE DRAIQREIDE TYVFELFHKI KDHVLEVNEF LSMPPRPDID EDFIDGVEYR DATA SEQUENCE PGRLEITDGN LWLGFTVCKP NEKFKDPSLQ CRMAIINSRR LPGKASKAVI DATA SEQUENCE KTQ 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 1.930 116.490 114.554 0.011 0.000 2.733 2 T HA 0.131 4.490 4.350 0.014 0.000 0.312 2 T C -0.396 174.315 174.700 0.017 0.000 1.590 2 T CA 0.083 62.192 62.100 0.016 0.000 1.005 2 T CB 1.441 70.321 68.868 0.021 0.000 1.528 2 T HN -0.173 8.073 8.240 0.009 0.000 0.496 3 I N 5.267 125.850 120.570 0.022 0.000 2.967 3 I HA -0.011 4.170 4.170 0.019 0.000 0.284 3 I C -0.013 176.127 176.117 0.038 0.000 1.145 3 I CA -2.101 59.214 61.300 0.025 0.000 1.704 3 I CB -3.257 34.758 38.000 0.025 0.000 1.385 3 I HN 0.508 8.731 8.210 0.022 0.000 0.673 4 N N 2.690 121.413 118.700 0.038 0.000 2.396 4 N HA -0.384 4.400 4.740 0.073 0.000 0.191 4 N C 1.371 176.937 175.510 0.092 0.000 1.015 4 N CA 3.281 56.364 53.050 0.056 0.000 0.893 4 N CB 0.177 38.680 38.487 0.027 0.000 0.956 4 N HN 0.004 8.264 8.380 0.026 0.136 0.445 5 T N 1.661 116.258 114.554 0.073 0.000 2.622 5 T HA -0.426 3.986 4.350 0.103 0.000 0.266 5 T C 1.901 176.685 174.700 0.139 0.000 1.047 5 T CA 4.210 66.368 62.100 0.097 0.000 1.159 5 T CB -0.397 68.504 68.868 0.056 0.000 0.863 5 T HN 0.006 8.200 8.240 0.046 0.074 0.422 6 E N 0.418 120.676 120.200 0.096 0.000 2.208 6 E HA -0.200 4.198 4.350 0.080 0.000 0.193 6 E C 2.579 179.231 176.600 0.087 0.000 0.988 6 E CA 2.466 58.915 56.400 0.081 0.000 0.828 6 E CB -0.282 29.452 29.700 0.057 0.000 0.763 6 E HN -0.465 7.939 8.360 0.074 0.000 0.478 7 V N 0.162 120.138 119.914 0.104 0.000 2.488 7 V HA -0.282 3.885 4.120 0.078 0.000 0.246 7 V C 0.883 177.061 176.094 0.140 0.000 1.046 7 V CA 3.256 65.618 62.300 0.105 0.000 1.053 7 V CB -0.445 31.434 31.823 0.094 0.000 0.679 7 V HN -0.790 7.437 8.190 0.105 0.026 0.458 8 F N 2.570 122.536 119.950 0.026 0.000 2.113 8 F HA -0.308 4.235 4.527 0.027 0.000 0.297 8 F C 1.815 177.634 175.800 0.031 0.000 1.103 8 F CA 3.823 61.839 58.000 0.026 0.000 1.248 8 F CB 0.111 39.124 39.000 0.021 0.000 0.999 8 F HN -0.145 8.228 8.300 0.293 0.102 0.475 9 I N -1.615 118.995 120.570 0.068 0.000 2.208 9 I HA -0.668 3.458 4.170 -0.072 0.000 0.245 9 I C 1.769 177.871 176.117 -0.025 0.000 1.097 9 I CA 4.357 65.654 61.300 -0.006 0.000 1.363 9 I CB -0.347 37.691 38.000 0.062 0.000 1.051 9 I HN -0.123 8.207 8.210 0.200 0.000 0.413 10 R N -0.410 120.099 120.500 0.015 0.000 2.066 10 R HA -0.393 3.966 4.340 0.032 0.000 0.232 10 R C 2.595 178.902 176.300 0.012 0.000 1.131 10 R CA 3.847 59.962 56.100 0.026 0.000 0.955 10 R CB -0.088 30.239 30.300 0.045 0.000 0.851 10 R HN -0.308 7.806 8.270 0.046 0.184 0.432 11 R N -2.392 118.101 120.500 -0.012 0.000 2.152 11 R HA -0.325 4.026 4.340 0.017 0.000 0.232 11 R C 2.631 178.870 176.300 -0.102 0.000 1.117 11 R CA 3.437 59.517 56.100 -0.033 0.000 0.981 11 R CB -0.547 29.739 30.300 -0.023 0.000 0.870 11 R HN 0.368 8.535 8.270 0.005 0.106 0.451 12 N N 0.324 118.899 118.700 -0.208 0.000 2.173 12 N HA -0.176 4.434 4.740 -0.216 0.000 0.184 12 N C 1.839 177.300 175.510 -0.081 0.000 1.025 12 N CA 3.182 56.099 53.050 -0.223 0.000 0.852 12 N CB 0.080 38.377 38.487 -0.318 0.000 0.998 12 N HN -0.101 8.102 8.380 -0.221 0.044 0.427 13 K N 0.064 120.441 120.400 -0.039 0.000 2.211 13 K HA -0.275 4.050 4.320 0.009 0.000 0.204 13 K C 2.336 178.996 176.600 0.101 0.000 1.047 13 K CA 2.201 58.504 56.287 0.026 0.000 0.935 13 K CB -0.732 31.792 32.500 0.041 0.000 0.728 13 K HN 0.183 8.292 8.250 -0.056 0.107 0.452 14 L N 0.264 121.544 121.223 0.095 0.000 2.027 14 L HA -0.312 4.159 4.340 0.218 0.000 0.206 14 L C 1.574 178.564 176.870 0.200 0.000 1.074 14 L CA 3.356 58.296 54.840 0.166 0.000 0.745 14 L CB -0.229 41.919 42.059 0.150 0.000 0.898 14 L HN 0.111 8.301 8.230 0.038 0.063 0.433 15 R N -1.110 119.443 120.500 0.089 0.000 2.127 15 R HA -0.431 3.965 4.340 0.093 0.000 0.238 15 R C 2.200 178.565 176.300 0.108 0.000 1.134 15 R CA 3.998 60.142 56.100 0.073 0.000 0.975 15 R CB -0.286 30.004 30.300 -0.017 0.000 0.865 15 R HN -0.253 7.955 8.270 0.020 0.074 0.447 16 R N -1.763 118.775 120.500 0.064 0.000 2.090 16 R HA -0.167 4.195 4.340 0.037 0.000 0.228 16 R C 2.079 178.379 176.300 0.001 0.000 1.110 16 R CA 2.384 58.501 56.100 0.029 0.000 0.973 16 R CB -1.724 28.570 30.300 -0.010 0.000 0.869 16 R HN -0.089 8.206 8.270 0.041 0.000 0.440 17 H N 2.927 121.978 119.070 -0.032 0.000 2.353 17 H HA -0.123 4.464 4.556 -0.150 -0.120 0.300 17 H C 2.362 177.464 175.328 -0.378 0.000 1.090 17 H CA 4.130 60.100 56.048 -0.129 0.000 1.327 17 H CB 0.057 29.788 29.762 -0.051 0.000 1.383 17 H HN -0.031 8.228 8.280 0.150 0.111 0.508 18 F N 0.282 120.120 119.950 -0.186 0.000 2.075 18 F HA -0.408 3.821 4.527 -0.498 0.000 0.297 18 F C 2.247 177.980 175.800 -0.112 0.000 1.113 18 F CA 4.529 62.410 58.000 -0.199 0.000 1.218 18 F CB 0.152 39.232 39.000 0.133 0.000 0.984 18 F HN 0.806 9.151 8.300 0.267 0.115 0.472 19 E N -1.697 118.654 120.200 0.252 0.000 2.107 19 E HA -0.351 4.269 4.350 0.451 0.000 0.191 19 E C 2.526 179.192 176.600 0.110 0.000 0.982 19 E CA 2.817 59.371 56.400 0.257 0.000 0.809 19 E CB -0.051 29.775 29.700 0.211 0.000 0.756 19 E HN -0.054 8.442 8.360 0.227 0.000 0.459 20 S N -0.362 115.324 115.700 -0.023 0.000 2.371 20 S HA -0.202 4.258 4.470 -0.016 0.000 0.224 20 S C 2.405 176.950 174.600 -0.092 0.000 1.029 20 S CA 3.600 61.762 58.200 -0.064 0.000 0.978 20 S CB -0.028 63.101 63.200 -0.118 0.000 0.833 20 S HN 0.199 8.375 8.310 -0.046 0.107 0.466 21 E N 1.596 121.648 120.200 -0.247 0.000 2.216 21 E HA -0.129 4.248 4.350 0.045 0.000 0.192 21 E C 2.301 178.840 176.600 -0.102 0.000 0.988 21 E CA 2.394 58.672 56.400 -0.204 0.000 0.834 21 E CB -0.721 28.791 29.700 -0.315 0.000 0.772 21 E HN -0.363 7.763 8.360 -0.390 0.000 0.479 22 F N -0.109 119.776 119.950 -0.109 0.000 2.234 22 F HA -0.250 4.377 4.527 0.168 0.000 0.299 22 F C 1.376 177.209 175.800 0.055 0.000 1.087 22 F CA 3.734 61.809 58.000 0.124 0.000 1.340 22 F CB -0.215 38.953 39.000 0.280 0.000 1.031 22 F HN -0.140 7.854 8.300 -0.219 0.174 0.500 23 R N -0.589 120.031 120.500 0.200 0.000 2.092 23 R HA -0.297 4.289 4.340 0.107 -0.182 0.231 23 R C 2.070 178.419 176.300 0.081 0.000 1.119 23 R CA 1.792 57.956 56.100 0.107 0.000 0.970 23 R CB -1.859 28.473 30.300 0.054 0.000 0.864 23 R HN -0.139 8.129 8.270 0.150 0.092 0.440 24 Q N 0.029 119.886 119.800 0.096 0.000 2.050 24 Q HA -0.314 4.042 4.340 0.027 0.000 0.202 24 Q C 2.225 178.321 176.000 0.161 0.000 0.980 24 Q CA 3.376 59.238 55.803 0.098 0.000 0.840 24 Q CB 0.078 28.828 28.738 0.019 0.000 0.898 24 Q HN -0.556 7.682 8.270 0.089 0.085 0.424 25 I N -1.745 118.952 120.570 0.210 0.000 2.252 25 I HA -0.373 4.058 4.170 0.093 -0.206 0.245 25 I C 2.018 178.145 176.117 0.017 0.000 1.102 25 I CA 3.253 64.582 61.300 0.049 0.000 1.385 25 I CB -0.315 37.536 38.000 -0.247 0.000 1.064 25 I HN 0.036 8.392 8.210 0.242 0.000 0.414 26 N N -0.139 118.603 118.700 0.069 0.000 2.331 26 N HA -0.393 4.273 4.740 -0.123 0.000 0.180 26 N C 1.544 177.005 175.510 -0.081 0.000 1.019 26 N CA 3.357 56.381 53.050 -0.043 0.000 0.881 26 N CB -0.220 38.236 38.487 -0.053 0.000 0.972 26 N HN 0.477 8.850 8.380 0.173 0.110 0.435 27 N N 1.205 119.888 118.700 -0.028 0.000 2.188 27 N HA -0.283 4.426 4.740 -0.051 0.000 0.184 27 N C 1.729 177.207 175.510 -0.054 0.000 1.018 27 N CA 3.492 56.519 53.050 -0.038 0.000 0.858 27 N CB 0.163 38.640 38.487 -0.017 0.000 0.989 27 N HN 0.061 8.450 8.380 0.015 0.000 0.426 28 E N 0.141 120.317 120.200 -0.040 0.000 2.106 28 E HA -0.245 4.220 4.350 -0.040 -0.139 0.192 28 E C 2.095 178.632 176.600 -0.104 0.000 0.984 28 E CA 2.904 59.276 56.400 -0.047 0.000 0.806 28 E CB -0.517 29.179 29.700 -0.008 0.000 0.750 28 E HN -0.454 7.899 8.360 -0.012 0.000 0.458 29 I N 1.621 122.076 120.570 -0.193 0.000 2.226 29 I HA -0.501 3.470 4.170 -0.331 0.000 0.245 29 I C 2.265 178.130 176.117 -0.420 0.000 1.100 29 I CA 4.482 65.532 61.300 -0.417 0.000 1.374 29 I CB -0.120 37.453 38.000 -0.713 0.000 1.057 29 I HN -0.016 8.024 8.210 -0.163 0.073 0.413 30 R N -1.602 118.729 120.500 -0.281 0.000 2.083 30 R HA -0.364 3.856 4.340 -0.199 0.000 0.237 30 R C 2.725 178.962 176.300 -0.105 0.000 1.137 30 R CA 2.712 58.706 56.100 -0.177 0.000 0.951 30 R CB -0.845 29.390 30.300 -0.108 0.000 0.851 30 R HN 0.275 8.405 8.270 -0.234 0.000 0.434 31 E N -1.356 118.795 120.200 -0.081 0.000 2.112 31 E HA -0.213 4.116 4.350 -0.035 0.000 0.190 31 E C 2.098 178.678 176.600 -0.032 0.000 0.979 31 E CA 2.847 59.220 56.400 -0.045 0.000 0.814 31 E CB -0.448 29.232 29.700 -0.033 0.000 0.762 31 E HN -0.329 7.977 8.360 -0.090 0.000 0.460 32 A N -0.123 122.673 122.820 -0.041 0.000 1.975 32 A HA -0.065 4.255 4.320 0.001 0.000 0.215 32 A C 2.160 179.749 177.584 0.008 0.000 1.170 32 A CA 2.835 54.864 52.037 -0.012 0.000 0.656 32 A CB -0.719 18.276 19.000 -0.008 0.000 0.821 32 A HN 0.730 8.729 8.150 -0.068 0.111 0.449 33 S N -0.977 114.715 115.700 -0.014 0.000 2.387 33 S HA -0.110 4.654 4.470 0.108 -0.230 0.226 33 S C 1.874 176.499 174.600 0.041 0.000 1.026 33 S CA 3.096 61.327 58.200 0.051 0.000 0.972 33 S CB -0.287 62.946 63.200 0.054 0.000 0.814 33 S HN -0.135 8.125 8.310 -0.083 0.000 0.477 34 K N 0.753 121.157 120.400 0.006 0.000 2.057 34 K HA -0.250 4.083 4.320 0.022 0.000 0.207 34 K C 2.431 179.040 176.600 0.015 0.000 1.049 34 K CA 2.797 59.090 56.287 0.011 0.000 0.931 34 K CB -0.198 32.300 32.500 -0.003 0.000 0.714 34 K HN -0.392 7.844 8.250 -0.023 0.000 0.440 35 A N -1.731 121.096 122.820 0.012 0.000 1.968 35 A HA -0.064 4.263 4.320 0.012 0.000 0.217 35 A C 1.773 179.370 177.584 0.023 0.000 1.169 35 A CA 2.285 54.331 52.037 0.014 0.000 0.638 35 A CB -0.555 18.451 19.000 0.009 0.000 0.812 35 A HN -0.115 7.926 8.150 0.005 0.112 0.446 36 A N -3.367 119.472 122.820 0.033 0.000 2.119 36 A HA -0.043 4.298 4.320 0.035 0.000 0.216 36 A C 0.450 178.058 177.584 0.040 0.000 1.152 36 A CA 0.490 52.551 52.037 0.041 0.000 0.708 36 A CB 0.423 19.458 19.000 0.058 0.000 0.805 36 A HN 0.389 8.439 8.150 0.035 0.121 0.460 37 G N -2.760 106.064 108.800 0.040 0.000 2.134 37 G HA2 -0.268 3.800 3.960 0.032 0.000 0.209 37 G HA3 -0.268 3.711 3.960 0.032 0.000 0.209 37 G C -0.976 173.951 174.900 0.046 0.000 0.993 37 G CA -0.284 44.838 45.100 0.037 0.000 0.669 37 G HN -0.321 7.844 8.290 0.039 0.149 0.519 38 V N -0.685 119.268 119.914 0.065 0.000 2.769 38 V HA 0.467 4.627 4.120 0.066 0.000 0.312 38 V C 0.585 176.743 176.094 0.107 0.000 1.061 38 V CA -3.650 58.699 62.300 0.081 0.000 0.931 38 V CB 2.505 34.377 31.823 0.081 0.000 1.010 38 V HN -0.294 7.940 8.190 0.073 0.000 0.433 39 S N 7.616 123.380 115.700 0.107 0.000 2.360 39 S HA -0.481 4.045 4.470 0.094 0.000 0.441 39 S C -0.352 174.308 174.600 0.099 0.000 1.096 39 S CA 3.045 61.314 58.200 0.114 0.000 2.457 39 S CB 0.132 63.416 63.200 0.141 0.000 1.862 39 S HN 0.896 9.262 8.310 0.093 0.000 0.512 40 S N -3.372 112.414 115.700 0.144 0.000 2.714 40 S HA -0.111 4.365 4.470 0.009 0.000 0.489 40 S C -1.707 172.999 174.600 0.176 0.000 0.726 40 S CA 0.624 58.869 58.200 0.076 0.000 1.532 40 S CB 0.287 63.496 63.200 0.014 0.000 1.117 40 S HN -0.349 8.102 8.310 0.235 0.000 0.326 41 F N 0.374 120.329 119.950 0.009 0.000 2.480 41 F HA 0.562 5.324 4.527 0.028 -0.218 0.329 41 F C -1.068 174.743 175.800 0.018 0.000 1.091 41 F CA -2.533 55.473 58.000 0.010 0.000 0.972 41 F CB 2.414 41.402 39.000 -0.021 0.000 1.150 41 F HN -0.217 7.928 8.300 -0.259 0.000 0.467 42 H N 2.991 122.139 119.070 0.129 0.000 2.488 42 H HA 0.242 4.781 4.556 -0.029 0.000 0.322 42 H C -1.325 174.018 175.328 0.025 0.000 1.078 42 H CA -1.452 54.608 56.048 0.022 0.000 1.260 42 H CB 1.836 31.595 29.762 -0.005 0.000 1.425 42 H HN -0.032 8.432 8.280 0.307 0.000 0.471 43 L N 6.806 127.669 121.223 -0.600 0.000 2.275 43 L HA 0.082 4.296 4.340 -0.210 0.000 0.288 43 L C -0.582 175.918 176.870 -0.616 0.000 1.046 43 L CA -0.635 53.943 54.840 -0.438 0.000 0.805 43 L CB 0.524 42.371 42.059 -0.354 0.000 1.193 43 L HN 0.331 8.127 8.230 -0.722 0.000 0.426 44 K N 3.853 124.029 120.400 -0.373 0.000 2.464 44 K HA 0.291 4.248 4.320 -0.605 0.000 0.253 44 K C -2.452 173.994 176.600 -0.257 0.000 0.933 44 K CA -1.587 54.472 56.287 -0.380 0.000 0.801 44 K CB 4.451 36.861 32.500 -0.150 0.000 1.271 44 K HN 0.273 8.401 8.250 -0.202 0.000 0.430 45 Y N 0.775 121.027 120.300 -0.080 0.000 2.545 45 Y HA 0.326 4.966 4.550 0.014 -0.082 0.348 45 Y C -1.926 173.976 175.900 0.003 0.000 1.002 45 Y CA -2.902 55.186 58.100 -0.021 0.000 1.039 45 Y CB 3.412 41.869 38.460 -0.004 0.000 1.271 45 Y HN -0.083 7.718 8.280 -0.798 0.000 0.467 46 S N 1.736 117.592 115.700 0.260 0.000 2.439 46 S HA 0.176 4.730 4.470 0.139 0.000 0.282 46 S C 0.965 175.667 174.600 0.169 0.000 1.170 46 S CA -0.996 57.307 58.200 0.171 0.000 1.054 46 S CB 0.791 64.059 63.200 0.114 0.000 0.956 46 S HN 0.100 8.559 8.310 0.248 0.000 0.490 47 Q N 5.554 125.441 119.800 0.146 0.000 2.437 47 Q HA -0.166 4.188 4.340 0.024 0.000 0.210 47 Q C 1.108 177.118 176.000 0.016 0.000 0.972 47 Q CA 2.067 57.913 55.803 0.073 0.000 0.903 47 Q CB -1.025 27.766 28.738 0.089 0.000 0.967 47 Q HN 0.967 9.322 8.270 0.142 0.000 0.486 48 A N -0.089 122.751 122.820 0.034 0.000 1.898 48 A HA -0.114 4.218 4.320 0.019 0.000 0.214 48 A C 1.712 179.309 177.584 0.021 0.000 1.183 48 A CA 2.475 54.528 52.037 0.026 0.000 0.622 48 A CB -1.137 17.884 19.000 0.035 0.000 0.824 48 A HN 0.179 8.300 8.150 0.055 0.062 0.444 49 L N -1.019 120.226 121.223 0.036 0.000 2.012 49 L HA -0.244 4.128 4.340 0.053 0.000 0.210 49 L C 1.393 178.277 176.870 0.022 0.000 1.073 49 L CA 2.866 57.735 54.840 0.050 0.000 0.748 49 L CB -0.359 41.754 42.059 0.090 0.000 0.891 49 L HN -0.780 7.480 8.230 0.051 0.000 0.431 50 L N -3.046 118.148 121.223 -0.049 0.000 2.156 50 L HA -0.289 3.940 4.340 -0.185 0.000 0.208 50 L C 1.297 178.044 176.870 -0.204 0.000 1.095 50 L CA 2.663 57.364 54.840 -0.232 0.000 0.770 50 L CB -0.301 41.463 42.059 -0.492 0.000 0.914 50 L HN -0.277 7.939 8.230 -0.023 0.000 0.439 51 D N -1.069 119.274 120.400 -0.096 0.000 2.178 51 D HA -0.331 4.268 4.640 -0.070 0.000 0.201 51 D C 1.751 178.045 176.300 -0.010 0.000 0.980 51 D CA 3.693 57.666 54.000 -0.046 0.000 0.842 51 D CB -0.181 40.615 40.800 -0.007 0.000 0.948 51 D HN -0.151 7.976 8.370 -0.063 0.205 0.472 52 R N -0.621 119.882 120.500 0.005 0.000 2.073 52 R HA -0.319 4.038 4.340 0.028 0.000 0.234 52 R C 2.013 178.342 176.300 0.049 0.000 1.134 52 R CA 3.400 59.517 56.100 0.028 0.000 0.952 52 R CB -0.054 30.267 30.300 0.035 0.000 0.850 52 R HN -0.387 7.787 8.270 0.003 0.098 0.433 53 A N -1.175 121.685 122.820 0.067 0.000 2.015 53 A HA -0.177 4.344 4.320 0.136 -0.119 0.219 53 A C 1.926 179.598 177.584 0.146 0.000 1.163 53 A CA 2.611 54.736 52.037 0.148 0.000 0.646 53 A CB -0.699 18.494 19.000 0.321 0.000 0.806 53 A HN -0.425 7.691 8.150 0.045 0.061 0.448 54 I N -2.381 118.211 120.570 0.037 0.000 2.286 54 I HA -0.465 3.751 4.170 0.077 0.000 0.245 54 I C 1.718 177.861 176.117 0.044 0.000 1.104 54 I CA 3.288 64.599 61.300 0.017 0.000 1.397 54 I CB 0.613 38.560 38.000 -0.089 0.000 1.072 54 I HN 0.060 8.121 8.210 -0.025 0.135 0.417 55 Q N -3.385 116.441 119.800 0.042 0.000 2.396 55 Q HA -0.051 4.324 4.340 0.058 0.000 0.220 55 Q C 2.194 178.226 176.000 0.053 0.000 0.900 55 Q CA 2.211 58.045 55.803 0.053 0.000 0.925 55 Q CB 0.794 29.563 28.738 0.052 0.000 1.065 55 Q HN 0.166 8.355 8.270 0.031 0.100 0.535 56 R N -2.174 118.357 120.500 0.052 0.000 2.173 56 R HA -0.080 4.283 4.340 0.039 0.000 0.208 56 R C -0.334 175.998 176.300 0.053 0.000 1.035 56 R CA 1.036 57.163 56.100 0.046 0.000 1.004 56 R CB 0.879 31.202 30.300 0.039 0.000 0.917 56 R HN -0.037 8.159 8.270 0.053 0.105 0.462 57 E N -3.654 116.590 120.200 0.073 0.000 3.167 57 E HA 0.187 4.579 4.350 0.070 0.000 0.210 57 E C -1.489 175.171 176.600 0.099 0.000 1.004 57 E CA -1.964 54.488 56.400 0.086 0.000 1.256 57 E CB -0.724 29.040 29.700 0.107 0.000 1.193 57 E HN -0.454 7.954 8.360 0.081 0.000 0.448 58 I N -1.299 119.319 120.570 0.080 0.000 2.752 58 I HA -0.236 4.093 4.170 0.096 -0.101 0.289 58 I C 0.304 176.463 176.117 0.070 0.000 1.197 58 I CA 1.258 62.605 61.300 0.078 0.000 1.432 58 I CB 0.519 38.556 38.000 0.063 0.000 1.359 58 I HN -0.630 7.543 8.210 0.067 0.078 0.571 59 D N 3.490 123.934 120.400 0.073 0.000 2.983 59 D HA -0.487 4.169 4.640 0.027 0.000 0.225 59 D C -1.043 175.261 176.300 0.007 0.000 1.174 59 D CA 1.820 55.838 54.000 0.031 0.000 0.831 59 D CB -0.431 40.382 40.800 0.021 0.000 1.104 59 D HN 0.835 9.260 8.370 0.091 0.000 0.421 60 E N -1.347 118.895 120.200 0.070 0.000 1.774 60 E HA -0.115 4.282 4.350 0.077 0.000 0.265 60 E C 0.361 177.000 176.600 0.064 0.000 1.207 60 E CA -0.503 55.946 56.400 0.081 0.000 1.054 60 E CB -0.863 28.904 29.700 0.112 0.000 1.074 60 E HN -0.562 7.808 8.360 0.108 0.054 0.433 61 T N 0.635 115.181 114.554 -0.012 0.000 3.014 61 T HA -0.169 4.286 4.350 0.175 0.000 0.263 61 T C 0.635 175.325 174.700 -0.017 0.000 1.078 61 T CA 1.812 63.885 62.100 -0.045 0.000 1.135 61 T CB 0.675 69.277 68.868 -0.443 0.000 0.895 61 T HN 0.104 8.256 8.240 -0.043 0.061 0.480 62 Y N 2.485 122.749 120.300 -0.060 0.000 2.256 62 Y HA -0.418 4.227 4.550 -0.046 -0.123 0.288 62 Y C 0.570 176.360 175.900 -0.182 0.000 1.155 62 Y CA 3.673 61.723 58.100 -0.083 0.000 1.203 62 Y CB -0.592 37.821 38.460 -0.078 0.000 0.980 62 Y HN -0.521 7.808 8.280 0.082 0.000 0.530 63 V N 0.125 119.612 119.914 -0.711 0.000 2.233 63 V HA -0.618 2.908 4.120 -0.990 0.000 0.252 63 V C 2.024 177.388 176.094 -1.216 0.000 1.063 63 V CA 4.471 66.214 62.300 -0.927 0.000 1.032 63 V CB -0.220 31.189 31.823 -0.689 0.000 0.645 63 V HN -0.265 7.719 8.190 -0.301 0.025 0.446 64 F N -2.109 117.606 119.950 -0.391 0.000 2.171 64 F HA -0.398 4.136 4.527 0.012 0.000 0.300 64 F C 2.159 177.843 175.800 -0.194 0.000 1.090 64 F CA 3.541 61.429 58.000 -0.187 0.000 1.293 64 F CB -0.473 38.435 39.000 -0.153 0.000 1.013 64 F HN -0.196 7.789 8.300 -0.372 0.092 0.486 65 E N -0.778 119.350 120.200 -0.121 0.000 2.046 65 E HA -0.413 4.026 4.350 0.149 0.000 0.190 65 E C 2.232 178.733 176.600 -0.166 0.000 0.982 65 E CA 2.895 59.261 56.400 -0.056 0.000 0.800 65 E CB 0.033 29.690 29.700 -0.073 0.000 0.756 65 E HN -0.454 7.649 8.360 -0.239 0.114 0.449 66 L N -0.179 120.784 121.223 -0.433 0.000 2.083 66 L HA -0.248 3.952 4.340 -0.233 0.000 0.209 66 L C 2.116 178.855 176.870 -0.219 0.000 1.083 66 L CA 3.190 57.805 54.840 -0.375 0.000 0.752 66 L CB -0.261 41.438 42.059 -0.600 0.000 0.899 66 L HN 0.356 8.042 8.230 -0.732 0.105 0.433 67 F N -4.193 115.499 119.950 -0.429 0.000 2.558 67 F HA -0.121 4.277 4.527 -0.214 0.000 0.298 67 F C 1.281 176.890 175.800 -0.318 0.000 1.119 67 F CA 0.195 57.963 58.000 -0.386 0.000 1.451 67 F CB -2.327 36.464 39.000 -0.349 0.000 1.091 67 F HN -0.315 7.767 8.300 -0.363 0.000 0.563 68 H N -1.567 117.533 119.070 0.051 0.000 2.535 68 H HA -0.004 4.550 4.556 -0.003 0.000 0.273 68 H C 0.872 176.201 175.328 0.003 0.000 0.983 68 H CA 1.887 57.942 56.048 0.012 0.000 1.238 68 H CB 0.120 29.895 29.762 0.021 0.000 1.412 68 H HN -0.291 7.761 8.280 -0.079 0.180 0.562 69 K N -3.476 116.970 120.400 0.077 0.000 2.284 69 K HA 0.067 4.415 4.320 0.046 0.000 0.198 69 K C 1.589 178.205 176.600 0.027 0.000 1.048 69 K CA -0.172 56.135 56.287 0.034 0.000 0.987 69 K CB 0.349 32.845 32.500 -0.006 0.000 0.800 69 K HN -0.345 7.792 8.250 0.037 0.135 0.486 70 I N -0.370 120.222 120.570 0.037 0.000 3.001 70 I HA -0.273 3.907 4.170 0.018 0.000 0.268 70 I C 0.626 176.826 176.117 0.139 0.000 1.267 70 I CA 0.398 61.744 61.300 0.077 0.000 1.472 70 I CB -0.290 37.803 38.000 0.156 0.000 1.089 70 I HN -0.115 7.925 8.210 0.032 0.189 0.468 71 K N 0.484 120.944 120.400 0.100 0.000 2.127 71 K HA -0.335 4.105 4.320 0.050 -0.090 0.208 71 K C 1.623 178.284 176.600 0.102 0.000 1.047 71 K CA 3.065 59.403 56.287 0.084 0.000 0.927 71 K CB -1.236 31.312 32.500 0.080 0.000 0.716 71 K HN -0.587 7.646 8.250 0.084 0.068 0.450 72 D N -0.537 119.939 120.400 0.127 0.000 2.317 72 D HA -0.089 4.610 4.640 0.098 0.000 0.211 72 D C 1.567 177.991 176.300 0.207 0.000 0.966 72 D CA 2.628 56.709 54.000 0.134 0.000 0.876 72 D CB -0.795 40.079 40.800 0.122 0.000 0.927 72 D HN 0.152 8.565 8.370 0.118 0.028 0.519 73 H N 1.520 120.658 119.070 0.113 0.000 2.561 73 H HA -0.210 4.440 4.556 0.158 0.000 0.278 73 H C 1.101 176.526 175.328 0.161 0.000 1.014 73 H CA 1.344 57.496 56.048 0.174 0.000 1.211 73 H CB 0.324 30.254 29.762 0.279 0.000 1.365 73 H HN 0.143 8.441 8.280 0.310 0.168 0.594 74 V N 2.338 122.363 119.914 0.184 0.000 2.363 74 V HA -0.471 3.866 4.120 0.362 0.000 0.254 74 V C 1.300 177.528 176.094 0.223 0.000 1.074 74 V CA 3.350 65.787 62.300 0.230 0.000 1.069 74 V CB -0.503 31.399 31.823 0.132 0.000 0.659 74 V HN 0.106 8.283 8.190 0.158 0.108 0.455 75 L N -2.150 119.147 121.223 0.124 0.000 2.083 75 L HA -0.321 4.071 4.340 0.087 0.000 0.209 75 L C 1.681 178.552 176.870 0.001 0.000 1.083 75 L CA 3.579 58.459 54.840 0.066 0.000 0.752 75 L CB -1.125 40.964 42.059 0.050 0.000 0.899 75 L HN 0.363 8.540 8.230 0.123 0.126 0.433 76 E N -1.264 118.875 120.200 -0.102 0.000 2.112 76 E HA -0.225 4.039 4.350 -0.144 0.000 0.190 76 E C 2.842 179.450 176.600 0.014 0.000 0.979 76 E CA 2.839 59.131 56.400 -0.180 0.000 0.814 76 E CB -0.295 29.034 29.700 -0.618 0.000 0.762 76 E HN -0.454 7.726 8.360 -0.111 0.114 0.460 77 V N 0.156 120.116 119.914 0.078 0.000 2.667 77 V HA -0.365 3.942 4.120 0.312 0.000 0.252 77 V C 0.964 176.954 176.094 -0.173 0.000 1.065 77 V CA 3.183 65.502 62.300 0.033 0.000 1.083 77 V CB -0.064 31.705 31.823 -0.089 0.000 0.692 77 V HN -0.190 8.049 8.190 0.081 0.000 0.468 78 N N 0.598 119.262 118.700 -0.059 0.000 2.135 78 N HA -0.313 4.387 4.740 -0.068 0.000 0.186 78 N C 2.213 177.732 175.510 0.015 0.000 1.027 78 N CA 3.431 56.483 53.050 0.004 0.000 0.849 78 N CB 0.246 38.803 38.487 0.116 0.000 1.002 78 N HN 0.052 8.265 8.380 0.034 0.187 0.425 79 E N 1.181 121.403 120.200 0.036 0.000 2.204 79 E HA -0.271 4.094 4.350 0.025 0.000 0.194 79 E C 2.145 178.795 176.600 0.082 0.000 0.989 79 E CA 2.410 58.831 56.400 0.036 0.000 0.824 79 E CB -0.878 28.829 29.700 0.011 0.000 0.756 79 E HN 0.443 8.706 8.360 0.030 0.115 0.477 80 F N 1.465 121.361 119.950 -0.089 0.000 2.102 80 F HA -0.272 4.205 4.527 -0.083 0.000 0.298 80 F C 0.899 176.633 175.800 -0.109 0.000 1.105 80 F CA 1.014 58.956 58.000 -0.097 0.000 1.239 80 F CB 0.138 39.079 39.000 -0.098 0.000 0.991 80 F HN -0.481 7.920 8.300 0.193 0.015 0.474 81 L N -2.821 118.323 121.223 -0.132 0.000 2.109 81 L HA -0.253 3.888 4.340 -0.263 0.042 0.207 81 L C 1.333 178.144 176.870 -0.097 0.000 1.086 81 L CA 2.093 56.825 54.840 -0.180 0.000 0.760 81 L CB -0.125 41.835 42.059 -0.165 0.000 0.910 81 L HN -0.558 7.521 8.230 -0.112 0.084 0.437 82 S N -2.298 113.378 115.700 -0.040 0.000 2.595 82 S HA -0.160 4.295 4.470 -0.025 0.000 0.235 82 S C 0.231 174.812 174.600 -0.032 0.000 0.974 82 S CA 1.530 59.717 58.200 -0.023 0.000 0.942 82 S CB -0.008 63.193 63.200 0.002 0.000 0.766 82 S HN -0.161 8.031 8.310 -0.021 0.105 0.536 83 M N 2.107 121.679 119.600 -0.047 0.000 2.157 83 M HA 0.160 4.621 4.480 -0.033 0.000 0.304 83 M C -2.415 173.839 176.300 -0.077 0.000 1.171 83 M CA -0.938 54.332 55.300 -0.051 0.000 1.157 83 M CB -0.065 32.511 32.600 -0.039 0.000 1.403 83 M HN -0.849 7.301 8.290 -0.057 0.106 0.473 84 P HA 0.166 4.549 4.420 -0.061 0.000 0.280 84 P C -2.026 175.211 177.300 -0.106 0.000 1.278 84 P CA -1.101 61.958 63.100 -0.069 0.000 0.787 84 P CB -1.172 30.501 31.700 -0.045 0.000 1.163 85 P HA -0.078 4.210 4.420 -0.220 0.000 0.266 85 P C 0.415 177.655 177.300 -0.101 0.000 1.195 85 P CA -0.171 62.856 63.100 -0.121 0.000 0.768 85 P CB 0.806 32.479 31.700 -0.045 0.000 0.838 86 R N -0.721 119.706 120.500 -0.120 0.000 2.082 86 R HA -0.152 4.123 4.340 -0.110 0.000 0.234 86 R C -1.790 174.550 176.300 0.067 0.000 1.136 86 R CA 2.893 58.967 56.100 -0.044 0.000 0.935 86 R CB -1.792 28.516 30.300 0.014 0.000 0.842 86 R HN 0.262 8.408 8.270 -0.207 0.000 0.430 87 P HA 0.020 4.796 4.420 0.284 -0.185 0.276 87 P C -1.152 176.200 177.300 0.087 0.000 1.230 87 P CA 0.020 63.239 63.100 0.197 0.000 0.776 87 P CB 0.227 32.036 31.700 0.181 0.000 0.888 88 D N 2.430 122.878 120.400 0.080 0.000 2.498 88 D HA 0.084 4.746 4.640 0.037 0.000 0.223 88 D C -1.099 175.235 176.300 0.057 0.000 1.125 88 D CA 0.672 54.700 54.000 0.047 0.000 0.835 88 D CB 1.678 42.491 40.800 0.022 0.000 1.086 88 D HN 0.142 8.581 8.370 0.115 0.000 0.510 89 I N -7.285 113.337 120.570 0.086 0.000 3.171 89 I HA 0.221 4.429 4.170 0.065 0.000 0.312 89 I C -2.255 173.935 176.117 0.122 0.000 1.402 89 I CA -1.772 59.580 61.300 0.087 0.000 0.926 89 I CB 2.034 40.085 38.000 0.085 0.000 1.320 89 I HN -1.134 7.148 8.210 0.119 0.000 0.522 90 D N -0.809 119.645 120.400 0.090 0.000 2.449 90 D HA -0.013 4.671 4.640 0.072 0.000 0.210 90 D C 0.483 176.822 176.300 0.065 0.000 1.094 90 D CA 0.940 54.978 54.000 0.063 0.000 0.846 90 D CB 0.544 41.354 40.800 0.017 0.000 1.003 90 D HN 0.191 8.603 8.370 0.070 0.000 0.504 91 E N -1.295 118.957 120.200 0.087 0.000 2.051 91 E HA -0.104 4.281 4.350 0.059 0.000 0.189 91 E C 0.014 176.694 176.600 0.134 0.000 0.979 91 E CA 1.435 57.885 56.400 0.083 0.000 0.803 91 E CB -0.007 29.729 29.700 0.059 0.000 0.761 91 E HN -0.154 8.256 8.360 0.083 0.000 0.451 92 D N -2.341 118.162 120.400 0.171 0.000 2.474 92 D HA 0.087 4.844 4.640 0.195 0.000 0.213 92 D C 0.257 176.706 176.300 0.249 0.000 1.120 92 D CA -0.526 53.583 54.000 0.183 0.000 0.836 92 D CB 0.643 41.498 40.800 0.092 0.000 1.019 92 D HN 0.056 8.514 8.370 0.147 0.000 0.507 93 F N -3.411 116.554 119.950 0.025 0.000 1.932 93 F HA -0.502 4.191 4.527 0.018 -0.156 0.295 93 F C -1.251 174.559 175.800 0.018 0.000 1.141 93 F CA 1.598 59.611 58.000 0.021 0.000 1.940 93 F CB -1.971 37.043 39.000 0.022 0.000 0.722 93 F HN -0.384 8.048 8.300 0.338 0.070 0.247 94 I N -3.808 116.395 120.570 -0.611 0.000 2.243 94 I HA 0.120 4.213 4.170 -0.331 -0.122 0.297 94 I C -0.940 175.044 176.117 -0.222 0.000 1.161 94 I CA -0.740 60.267 61.300 -0.490 0.000 1.298 94 I CB -1.385 36.180 38.000 -0.725 0.000 1.475 94 I HN -0.579 6.974 8.210 -1.095 0.000 0.561 95 D N 5.821 126.146 120.400 -0.125 0.000 2.338 95 D HA 0.042 4.655 4.640 -0.044 0.000 0.208 95 D C 1.100 177.370 176.300 -0.051 0.000 0.997 95 D CA 1.195 55.161 54.000 -0.057 0.000 0.880 95 D CB 1.013 41.797 40.800 -0.027 0.000 0.980 95 D HN -0.517 7.705 8.370 -0.140 0.064 0.509 96 G N -1.191 107.569 108.800 -0.067 0.000 2.813 96 G HA2 -0.024 3.912 3.960 -0.038 0.000 0.209 96 G HA3 -0.024 3.900 3.960 -0.060 0.000 0.209 96 G C -0.577 174.290 174.900 -0.054 0.000 1.150 96 G CA 0.017 45.085 45.100 -0.055 0.000 0.785 96 G HN 0.121 8.357 8.290 -0.090 0.000 0.535 97 V N -0.264 119.607 119.914 -0.073 0.000 2.347 97 V HA 0.057 4.154 4.120 -0.038 0.000 0.280 97 V C -0.350 175.734 176.094 -0.018 0.000 1.021 97 V CA -0.994 61.273 62.300 -0.056 0.000 0.847 97 V CB 0.793 32.558 31.823 -0.097 0.000 0.990 97 V HN -0.651 7.390 8.190 -0.099 0.090 0.444 98 E N 9.407 129.612 120.200 0.009 0.000 2.303 98 E HA -0.011 4.361 4.350 0.037 0.000 0.211 98 E C -0.684 175.991 176.600 0.125 0.000 1.223 98 E CA -0.740 55.686 56.400 0.043 0.000 1.344 98 E CB -0.951 28.761 29.700 0.019 0.000 1.299 98 E HN 0.586 8.943 8.360 -0.004 0.000 0.441 99 Y N -1.097 119.173 120.300 -0.050 0.000 2.959 99 Y HA -0.385 4.137 4.550 -0.046 0.000 0.103 99 Y C -1.814 174.060 175.900 -0.042 0.000 2.060 99 Y CA 0.523 58.598 58.100 -0.042 0.000 1.016 99 Y CB -0.538 37.904 38.460 -0.030 0.000 1.656 99 Y HN -0.627 7.576 8.280 0.113 0.145 0.329 100 R N 5.174 125.577 120.500 -0.162 0.000 2.787 100 R HA 0.594 4.842 4.340 -0.152 0.000 0.271 100 R C -1.805 174.352 176.300 -0.238 0.000 0.993 100 R CA -1.937 54.057 56.100 -0.176 0.000 0.993 100 R CB 0.732 30.953 30.300 -0.131 0.000 1.155 100 R HN -0.044 8.138 8.270 -0.147 0.000 0.486 101 P HA 0.119 4.433 4.420 -0.177 0.000 0.276 101 P C 0.059 177.299 177.300 -0.100 0.000 1.252 101 P CA -0.667 62.333 63.100 -0.168 0.000 0.802 101 P CB 0.882 32.495 31.700 -0.145 0.000 1.035 102 G N -1.965 106.834 108.800 -0.003 0.000 3.026 102 G HA2 0.009 4.129 3.960 0.266 0.000 0.208 102 G HA3 0.009 4.040 3.960 0.118 0.000 0.208 102 G C -1.444 173.582 174.900 0.211 0.000 1.169 102 G CA -0.135 45.053 45.100 0.146 0.000 0.788 102 G HN 0.424 8.698 8.290 -0.027 0.000 0.533 103 R N -3.553 116.983 120.500 0.061 0.000 2.799 103 R HA 0.391 4.865 4.340 0.224 0.000 0.270 103 R C -2.231 174.005 176.300 -0.107 0.000 1.010 103 R CA -1.818 54.324 56.100 0.070 0.000 0.916 103 R CB 2.600 32.942 30.300 0.070 0.000 1.228 103 R HN -0.988 7.174 8.270 -0.045 0.081 0.469 104 L N 1.349 122.540 121.223 -0.053 0.000 2.307 104 L HA 0.351 4.555 4.340 -0.227 0.000 0.284 104 L C -1.167 175.541 176.870 -0.270 0.000 1.023 104 L CA -0.620 54.122 54.840 -0.163 0.000 0.810 104 L CB 2.333 44.418 42.059 0.044 0.000 1.231 104 L HN 0.652 8.937 8.230 0.092 0.000 0.423 105 E N 3.506 123.562 120.200 -0.241 0.000 2.216 105 E HA 0.254 4.454 4.350 -0.249 0.000 0.260 105 E C -1.917 174.556 176.600 -0.212 0.000 0.880 105 E CA -0.735 55.541 56.400 -0.207 0.000 0.765 105 E CB 2.386 32.036 29.700 -0.083 0.000 1.174 105 E HN 0.347 8.594 8.360 -0.189 0.000 0.417 106 I N 5.294 125.690 120.570 -0.290 0.000 2.465 106 I HA 0.422 4.605 4.170 -0.183 -0.122 0.291 106 I C -1.285 174.674 176.117 -0.263 0.000 1.014 106 I CA -2.456 58.694 61.300 -0.250 0.000 1.093 106 I CB 2.142 39.976 38.000 -0.277 0.000 1.267 106 I HN 0.211 8.211 8.210 -0.350 0.000 0.431 107 T N 6.228 120.601 114.554 -0.302 0.000 2.903 107 T HA 0.527 4.711 4.350 -0.487 -0.126 0.299 107 T C -1.926 172.532 174.700 -0.404 0.000 1.093 107 T CA -1.846 59.968 62.100 -0.478 0.000 1.002 107 T CB 1.698 70.027 68.868 -0.899 0.000 1.127 107 T HN 0.221 8.275 8.240 -0.253 0.034 0.488 108 D N 3.337 123.478 120.400 -0.432 0.000 2.997 108 D HA 0.052 4.500 4.640 -0.320 0.000 0.276 108 D C -0.696 175.457 176.300 -0.245 0.000 1.141 108 D CA 0.631 54.451 54.000 -0.299 0.000 0.727 108 D CB 3.820 44.504 40.800 -0.193 0.000 1.306 108 D HN -0.143 7.909 8.370 -0.530 0.000 0.439 109 G N -0.001 108.710 108.800 -0.149 0.000 2.421 109 G HA2 -0.457 3.460 3.960 -0.071 0.000 0.300 109 G HA3 -0.457 3.496 3.960 -0.012 0.000 0.300 109 G C 0.243 175.118 174.900 -0.041 0.000 0.974 109 G CA 1.539 46.600 45.100 -0.064 0.000 1.062 109 G HN 0.520 8.723 8.290 -0.144 0.000 0.514 110 N N -7.161 111.477 118.700 -0.105 0.000 2.980 110 N HA -0.433 4.322 4.740 0.026 0.000 0.213 110 N C -1.864 173.625 175.510 -0.035 0.000 0.892 110 N CA 1.615 54.637 53.050 -0.047 0.000 1.025 110 N CB -0.406 38.016 38.487 -0.107 0.000 1.030 110 N HN 0.182 8.468 8.380 -0.157 0.000 0.585 111 L N -0.224 120.899 121.223 -0.167 0.000 2.295 111 L HA 0.220 4.566 4.340 0.009 0.000 0.285 111 L C -1.783 174.715 176.870 -0.620 0.000 1.035 111 L CA -0.221 54.495 54.840 -0.207 0.000 0.806 111 L CB 1.636 43.594 42.059 -0.169 0.000 1.214 111 L HN -0.653 7.393 8.230 -0.165 0.085 0.426 112 W N 7.034 128.284 121.300 -0.083 0.000 2.299 112 W HA 0.345 4.949 4.660 -0.094 0.000 0.319 112 W C -1.667 174.780 176.519 -0.119 0.000 1.008 112 W CA -1.910 55.381 57.345 -0.089 0.000 1.384 112 W CB 0.069 29.494 29.460 -0.058 0.000 1.220 112 W HN 0.993 9.262 8.180 0.147 0.000 0.402 113 L N 1.797 122.951 121.223 -0.115 0.000 2.319 113 L HA 1.100 5.598 4.340 -0.053 -0.190 0.281 113 L C -1.594 175.220 176.870 -0.094 0.000 1.005 113 L CA -2.520 52.261 54.840 -0.098 0.000 0.828 113 L CB 0.400 42.299 42.059 -0.267 0.000 1.227 113 L HN 0.040 8.148 8.230 -0.202 0.000 0.415 114 G N 2.568 111.368 108.800 0.000 0.000 2.481 114 G HA2 0.796 4.533 3.960 -0.499 0.000 0.315 114 G HA3 0.796 4.745 3.960 -0.019 0.000 0.315 114 G C -2.468 172.503 174.900 0.118 0.000 1.231 114 G CA -0.965 44.052 45.100 -0.138 0.000 0.968 114 G HN 1.008 9.248 8.290 0.128 0.127 0.482 115 F N -2.065 117.994 119.950 0.181 0.000 2.547 115 F HA 0.766 5.570 4.527 0.207 -0.153 0.316 115 F C -1.221 174.681 175.800 0.170 0.000 1.121 115 F CA -2.724 55.393 58.000 0.194 0.000 0.911 115 F CB 2.898 42.025 39.000 0.213 0.000 1.179 115 F HN 0.588 8.768 8.300 -0.199 0.000 0.443 116 T N 3.880 118.623 114.554 0.316 0.000 2.841 116 T HA 0.301 4.805 4.350 0.257 0.000 0.283 116 T C -0.719 174.102 174.700 0.201 0.000 1.000 116 T CA -0.813 61.428 62.100 0.235 0.000 0.977 116 T CB 2.708 71.676 68.868 0.167 0.000 0.979 116 T HN 0.614 9.032 8.240 0.295 0.000 0.446 117 V N 4.955 124.974 119.914 0.176 0.000 3.209 117 V HA -0.275 4.082 4.120 0.002 -0.237 0.305 117 V C 0.676 176.804 176.094 0.057 0.000 1.127 117 V CA 1.894 64.224 62.300 0.050 0.000 1.235 117 V CB 0.706 32.506 31.823 -0.037 0.000 0.987 117 V HN 0.084 8.425 8.190 0.252 0.000 0.499 118 C N 5.395 124.715 119.300 0.033 0.000 2.709 118 C HA -0.228 4.265 4.460 0.054 0.000 0.388 118 C C 0.034 175.051 174.990 0.045 0.000 1.307 118 C CA 1.959 61.004 59.018 0.045 0.000 1.466 118 C CB -1.159 26.608 27.740 0.045 0.000 2.218 118 C HN -0.070 8.090 8.230 0.008 0.075 0.599 119 K N 4.824 125.257 120.400 0.055 0.000 2.097 119 K HA -0.090 4.267 4.320 0.062 0.000 0.206 119 K C -1.526 175.102 176.600 0.046 0.000 1.049 119 K CA 2.942 59.263 56.287 0.057 0.000 0.933 119 K CB -1.625 30.912 32.500 0.063 0.000 0.717 119 K HN -0.219 8.067 8.250 0.061 0.000 0.442 120 P HA 0.184 4.620 4.420 0.026 0.000 0.225 120 P C -1.926 175.387 177.300 0.022 0.000 1.830 120 P CA -0.411 62.705 63.100 0.027 0.000 1.051 120 P CB -1.757 29.956 31.700 0.022 0.000 1.929 121 N N 2.330 121.046 118.700 0.027 0.000 3.710 121 N HA -0.006 4.741 4.740 0.011 0.000 0.336 121 N C -0.750 174.779 175.510 0.031 0.000 1.321 121 N CA -0.322 52.742 53.050 0.024 0.000 0.636 121 N CB 0.574 39.074 38.487 0.022 0.000 3.379 121 N HN -0.570 7.830 8.380 0.034 0.000 0.492 122 E N -0.871 119.363 120.200 0.057 0.000 2.307 122 E HA -0.064 4.317 4.350 0.051 0.000 0.195 122 E C -0.109 176.583 176.600 0.153 0.000 0.975 122 E CA 0.379 56.834 56.400 0.093 0.000 0.878 122 E CB 0.453 30.229 29.700 0.128 0.000 0.845 122 E HN 0.123 8.520 8.360 0.061 0.000 0.488 123 K N -1.931 118.553 120.400 0.139 0.000 4.361 123 K HA -0.351 4.100 4.320 0.087 -0.079 0.294 123 K C -0.150 176.513 176.600 0.106 0.000 0.970 123 K CA 0.407 56.759 56.287 0.109 0.000 0.913 123 K CB -3.072 29.477 32.500 0.082 0.000 1.583 123 K HN -0.137 8.521 8.250 0.109 -0.342 0.438 124 F N 3.158 123.090 119.950 -0.030 0.000 2.532 124 F HA -0.300 4.221 4.527 -0.010 0.000 0.376 124 F C -0.376 175.366 175.800 -0.096 0.000 1.162 124 F CA 0.540 58.516 58.000 -0.040 0.000 1.382 124 F CB -1.418 37.565 39.000 -0.029 0.000 1.670 124 F HN 0.547 9.005 8.300 0.264 0.000 0.638 125 K N -2.769 117.495 120.400 -0.226 0.000 9.219 125 K HA -0.355 3.814 4.320 -0.252 0.000 0.503 125 K C -1.366 174.922 176.600 -0.521 0.000 0.368 125 K CA 2.692 58.797 56.287 -0.303 0.000 1.959 125 K CB -1.275 31.055 32.500 -0.284 0.000 0.691 125 K HN 0.368 8.423 8.250 -0.155 0.102 1.032 126 D N -0.615 119.518 120.400 -0.444 0.000 2.684 126 D HA 0.227 4.534 4.640 -0.555 0.000 0.233 126 D C -2.764 173.349 176.300 -0.312 0.000 1.374 126 D CA -1.126 52.527 54.000 -0.579 0.000 0.906 126 D CB 0.980 41.187 40.800 -0.989 0.000 1.526 126 D HN -0.329 7.841 8.370 -0.260 0.044 0.518 127 P HA 0.277 4.732 4.420 0.059 0.000 0.320 127 P C -2.202 175.170 177.300 0.119 0.000 1.517 127 P CA -0.232 62.894 63.100 0.042 0.000 1.347 127 P CB 1.362 33.126 31.700 0.106 0.000 1.624 128 S N -1.469 114.268 115.700 0.062 0.000 2.579 128 S HA 0.553 5.365 4.470 0.189 -0.229 0.272 128 S C -1.681 172.951 174.600 0.053 0.000 1.141 128 S CA -1.557 56.709 58.200 0.110 0.000 0.843 128 S CB 3.182 66.460 63.200 0.129 0.000 1.122 128 S HN -0.658 7.543 8.310 -0.036 0.087 0.468 129 L N 0.097 121.367 121.223 0.078 0.000 2.346 129 L HA 0.442 4.959 4.340 0.082 -0.127 0.274 129 L C -1.257 175.646 176.870 0.056 0.000 1.007 129 L CA -0.783 54.105 54.840 0.080 0.000 0.818 129 L CB 2.148 44.281 42.059 0.123 0.000 1.284 129 L HN 0.691 8.964 8.230 0.073 0.000 0.424 130 Q N 4.873 124.720 119.800 0.078 0.000 3.122 130 Q HA 0.176 4.626 4.340 0.034 -0.089 0.282 130 Q C -1.543 174.517 176.000 0.100 0.000 0.947 130 Q CA -0.783 55.059 55.803 0.065 0.000 0.812 130 Q CB -0.020 28.753 28.738 0.059 0.000 1.333 130 Q HN 0.898 9.112 8.270 0.107 0.120 0.430 131 C N -0.015 119.362 119.300 0.128 0.000 2.722 131 C HA -0.138 4.453 4.460 0.218 0.000 0.364 131 C C -3.143 171.997 174.990 0.251 0.000 0.870 131 C CA 0.421 59.554 59.018 0.191 0.000 1.204 131 C CB 0.910 28.750 27.740 0.166 0.000 1.775 131 C HN 1.169 9.365 8.230 0.095 0.091 0.579 132 R N 7.300 127.996 120.500 0.326 0.000 2.320 132 R HA 0.418 5.189 4.340 0.476 -0.146 0.319 132 R C -1.061 175.506 176.300 0.444 0.000 0.969 132 R CA -1.465 54.900 56.100 0.442 0.000 0.857 132 R CB 0.619 31.202 30.300 0.472 0.000 1.160 132 R HN 0.197 8.684 8.270 0.361 0.000 0.491 133 M N 6.295 126.111 119.600 0.359 0.000 2.094 133 M HA 0.111 4.744 4.480 0.255 0.000 0.348 133 M C -2.341 174.104 176.300 0.242 0.000 1.267 133 M CA -0.658 54.799 55.300 0.261 0.000 1.125 133 M CB 1.313 34.017 32.600 0.174 0.000 1.527 133 M HN 0.533 8.918 8.290 0.340 0.109 0.447 134 A N 8.395 131.359 122.820 0.241 0.000 2.285 134 A HA 0.391 4.681 4.320 -0.050 0.000 0.310 134 A C -2.023 175.622 177.584 0.103 0.000 1.266 134 A CA -1.178 50.908 52.037 0.080 0.000 0.832 134 A CB 1.938 20.983 19.000 0.075 0.000 1.163 134 A HN 0.407 8.734 8.150 0.295 0.000 0.499 135 I N 2.970 123.594 120.570 0.091 0.000 2.644 135 I HA 0.330 4.979 4.170 0.110 -0.413 0.291 135 I C -1.937 174.308 176.117 0.213 0.000 1.180 135 I CA -2.343 59.035 61.300 0.129 0.000 1.040 135 I CB 3.621 41.684 38.000 0.106 0.000 1.255 135 I HN 0.383 8.639 8.210 0.077 0.000 0.422 136 I N 1.828 122.515 120.570 0.195 0.000 3.436 136 I HA 0.696 5.215 4.170 0.380 -0.121 0.296 136 I C -1.053 175.194 176.117 0.217 0.000 1.143 136 I CA -3.582 57.871 61.300 0.256 0.000 1.009 136 I CB 3.273 41.372 38.000 0.165 0.000 1.301 136 I HN -0.621 7.842 8.210 0.132 -0.174 0.503 137 N N -1.414 117.406 118.700 0.200 0.000 2.295 137 N HA 0.156 4.931 4.740 0.057 0.000 0.293 137 N C -1.893 173.635 175.510 0.029 0.000 1.040 137 N CA -0.606 52.506 53.050 0.104 0.000 0.840 137 N CB 2.964 41.532 38.487 0.135 0.000 1.468 137 N HN -0.258 8.255 8.380 0.222 0.000 0.478 138 S N 3.735 119.431 115.700 -0.005 0.000 4.020 138 S HA 0.213 4.630 4.470 -0.088 0.000 0.201 138 S C -0.077 174.499 174.600 -0.041 0.000 1.194 138 S CA -0.339 57.830 58.200 -0.050 0.000 1.383 138 S CB 1.667 64.830 63.200 -0.061 0.000 1.745 138 S HN 0.307 8.620 8.310 0.005 0.000 0.739 139 R N 2.274 122.754 120.500 -0.034 0.000 1.966 139 R HA 0.393 4.716 4.340 -0.029 0.000 0.191 139 R C 1.027 177.319 176.300 -0.013 0.000 1.542 139 R CA 0.421 56.505 56.100 -0.026 0.000 1.210 139 R CB -1.158 29.125 30.300 -0.029 0.000 1.039 139 R HN 0.359 8.611 8.270 -0.030 0.000 0.476 140 R N 0.122 120.619 120.500 -0.005 0.000 2.307 140 R HA -0.072 4.269 4.340 0.002 0.000 0.199 140 R C -0.420 175.884 176.300 0.006 0.000 1.000 140 R CA 0.516 56.617 56.100 0.003 0.000 1.023 140 R CB -0.148 30.158 30.300 0.009 0.000 0.908 140 R HN -0.057 8.210 8.270 -0.006 0.000 0.473 141 L N 1.917 123.142 121.223 0.004 0.000 2.360 141 L HA 0.223 4.574 4.340 0.019 0.000 0.276 141 L C -1.080 175.793 176.870 0.006 0.000 1.121 141 L CA -2.042 52.804 54.840 0.011 0.000 0.845 141 L CB 1.078 43.146 42.059 0.015 0.000 1.143 141 L HN -0.523 7.705 8.230 -0.002 0.001 0.452 142 P HA -0.014 4.402 4.420 -0.007 0.000 0.236 142 P C -0.700 176.588 177.300 -0.019 0.000 1.172 142 P CA 0.068 63.165 63.100 -0.005 0.000 0.759 142 P CB -0.003 31.697 31.700 -0.000 0.000 0.843 143 G N -0.850 107.941 108.800 -0.016 0.000 2.628 143 G HA2 -0.353 3.823 3.960 -0.008 0.000 0.259 143 G HA3 -0.353 3.591 3.960 -0.026 0.000 0.259 143 G C -0.683 174.156 174.900 -0.101 0.000 0.091 143 G CA 0.446 45.526 45.100 -0.033 0.000 1.170 143 G HN -0.144 8.017 8.290 0.000 0.129 0.558 144 K N 5.747 126.042 120.400 -0.174 0.000 2.118 144 K HA 0.272 4.425 4.320 -0.277 0.000 0.254 144 K C -2.202 173.940 176.600 -0.763 0.000 0.961 144 K CA -1.292 54.787 56.287 -0.346 0.000 0.876 144 K CB 2.409 34.736 32.500 -0.289 0.000 1.077 144 K HN -0.299 7.882 8.250 -0.116 0.000 0.440 145 A N 1.325 123.647 122.820 -0.829 0.000 2.402 145 A HA 0.335 3.054 4.320 -2.668 0.000 0.291 145 A C -0.976 176.100 177.584 -0.846 0.000 1.051 145 A CA -0.595 50.682 52.037 -1.267 0.000 0.716 145 A CB 1.593 20.233 19.000 -0.601 0.000 1.223 145 A HN -0.032 7.793 8.150 -0.542 0.000 0.425 146 S N 1.547 116.717 115.700 -0.882 0.000 2.548 146 S HA -0.014 4.316 4.470 -0.234 0.000 0.215 146 S C -0.001 174.571 174.600 -0.046 0.000 0.976 146 S CA 0.887 58.937 58.200 -0.251 0.000 0.908 146 S CB 0.404 63.603 63.200 -0.002 0.000 0.781 146 S HN 0.366 7.697 8.310 -1.632 0.000 0.519 147 K N -2.491 117.916 120.400 0.011 0.000 3.512 147 K HA -0.183 4.166 4.320 0.048 0.000 0.236 147 K C -1.889 174.805 176.600 0.158 0.000 1.090 147 K CA 0.786 57.114 56.287 0.067 0.000 0.977 147 K CB -1.270 31.246 32.500 0.027 0.000 1.420 147 K HN -0.147 8.069 8.250 -0.056 0.000 0.605 148 A N -3.255 119.754 122.820 0.315 0.000 2.435 148 A HA -0.231 4.371 4.320 0.470 0.000 0.686 148 A C -1.823 175.823 177.584 0.102 0.000 0.138 148 A CA 0.597 52.805 52.037 0.285 0.000 0.024 148 A CB -0.401 18.738 19.000 0.231 0.000 3.974 148 A HN -0.385 7.922 8.150 0.415 0.091 0.548 149 V N -2.933 116.986 119.914 0.007 0.000 3.149 149 V HA 0.741 4.849 4.120 -0.021 0.000 0.310 149 V C -1.832 174.196 176.094 -0.109 0.000 1.353 149 V CA -2.570 59.705 62.300 -0.042 0.000 1.040 149 V CB 2.295 34.099 31.823 -0.031 0.000 1.136 149 V HN -0.232 7.913 8.190 -0.075 0.000 0.477 150 I N -0.101 120.405 120.570 -0.107 0.000 2.647 150 I HA 0.319 4.583 4.170 -0.168 -0.194 0.295 150 I C -1.073 174.929 176.117 -0.191 0.000 1.078 150 I CA -2.125 59.098 61.300 -0.129 0.000 1.048 150 I CB 3.713 41.669 38.000 -0.073 0.000 1.239 150 I HN 0.098 8.259 8.210 -0.081 0.000 0.421 151 K N 6.016 126.259 120.400 -0.261 0.000 2.180 151 K HA -0.031 4.112 4.320 -0.294 0.000 0.251 151 K C -0.808 175.502 176.600 -0.483 0.000 1.014 151 K CA -0.726 55.376 56.287 -0.308 0.000 0.913 151 K CB 1.306 33.680 32.500 -0.210 0.000 1.008 151 K HN 0.207 8.324 8.250 -0.222 0.000 0.490 152 T N 5.670 119.919 114.554 -0.509 0.000 2.840 152 T HA -0.235 2.854 4.350 -2.101 0.000 0.276 152 T C 0.086 174.701 174.700 -0.142 0.000 0.912 152 T CA 1.018 62.710 62.100 -0.679 0.000 1.116 152 T CB -0.630 68.134 68.868 -0.173 0.000 0.895 152 T HN 0.514 8.559 8.240 -0.324 0.000 0.570 153 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 153 Q HA 0.000 4.382 4.340 0.069 0.000 0.214 153 Q CA 0.000 55.910 55.803 0.178 0.000 1.022 153 Q CB 0.000 28.956 28.738 0.363 0.000 1.108 153 Q HN 0.000 7.896 8.270 -0.440 0.110 0.481