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 1sy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N 2.208 122.608 120.400 0.000 0.000 2.402 2 D HA 0.097 4.738 4.640 0.001 0.000 0.235 2 D C -0.293 176.007 176.300 0.001 0.000 1.226 2 D CA 0.096 54.096 54.000 0.001 0.000 0.918 2 D CB 0.276 41.076 40.800 -0.000 0.000 1.043 2 D HN 0.000 8.370 8.370 -0.000 0.000 0.506 3 Q N 2.732 122.534 119.800 0.002 0.000 2.631 3 Q HA -0.045 4.295 4.340 0.001 0.000 0.210 3 Q C -1.582 174.420 176.000 0.003 0.000 1.094 3 Q CA 0.289 56.094 55.803 0.002 0.000 1.055 3 Q CB 0.825 29.566 28.738 0.004 0.000 1.261 3 Q HN 0.303 8.574 8.270 0.002 0.000 0.615 4 L N -1.202 120.023 121.223 0.003 0.000 2.341 4 L HA 0.227 4.568 4.340 0.002 0.000 0.267 4 L C 0.477 177.352 176.870 0.009 0.000 1.022 4 L CA -1.075 53.767 54.840 0.004 0.000 0.844 4 L CB 1.334 43.393 42.059 0.000 0.000 1.436 4 L HN 0.016 8.248 8.230 0.004 0.000 0.483 5 T N -1.304 113.256 114.554 0.010 0.000 3.176 5 T HA 0.236 4.602 4.350 0.026 0.000 0.263 5 T C 0.369 175.086 174.700 0.028 0.000 1.021 5 T CA -0.164 61.948 62.100 0.021 0.000 0.905 5 T CB 0.054 68.933 68.868 0.019 0.000 1.057 5 T HN 0.058 8.301 8.240 0.005 0.000 0.558 6 E N 1.644 121.855 120.200 0.019 0.000 2.401 6 E HA -0.337 4.024 4.350 0.019 0.000 0.199 6 E C 1.389 178.012 176.600 0.039 0.000 1.023 6 E CA 2.566 58.978 56.400 0.020 0.000 0.859 6 E CB -0.499 29.204 29.700 0.004 0.000 0.780 6 E HN 0.349 8.643 8.360 0.011 0.072 0.523 7 E N -1.209 119.016 120.200 0.041 0.000 2.051 7 E HA -0.341 4.032 4.350 0.037 0.000 0.192 7 E C 2.482 179.132 176.600 0.084 0.000 0.991 7 E CA 2.689 59.118 56.400 0.048 0.000 0.799 7 E CB -0.507 29.216 29.700 0.039 0.000 0.748 7 E HN 0.201 8.516 8.360 0.035 0.065 0.449 8 Q N -1.360 118.508 119.800 0.112 0.000 2.119 8 Q HA -0.226 4.452 4.340 0.171 -0.235 0.201 8 Q C 2.720 178.919 176.000 0.331 0.000 0.972 8 Q CA 2.463 58.387 55.803 0.201 0.000 0.847 8 Q CB 0.254 29.116 28.738 0.207 0.000 0.903 8 Q HN -0.750 7.574 8.270 0.090 0.000 0.433 9 I N -1.860 118.848 120.570 0.230 0.000 2.423 9 I HA -0.457 3.900 4.170 0.310 0.000 0.254 9 I C 1.027 177.293 176.117 0.247 0.000 1.151 9 I CA 2.795 64.239 61.300 0.238 0.000 1.421 9 I CB -0.355 37.687 38.000 0.071 0.000 1.079 9 I HN -0.685 7.534 8.210 0.139 0.075 0.431 10 A N -1.583 121.327 122.820 0.150 0.000 1.933 10 A HA -0.327 4.022 4.320 0.048 0.000 0.218 10 A C 1.843 179.497 177.584 0.116 0.000 1.175 10 A CA 3.096 55.187 52.037 0.090 0.000 0.628 10 A CB -1.020 18.010 19.000 0.049 0.000 0.814 10 A HN -0.530 7.564 8.150 0.128 0.133 0.444 11 E N -0.905 119.369 120.200 0.124 0.000 2.085 11 E HA -0.359 3.990 4.350 -0.002 0.000 0.194 11 E C 2.623 179.222 176.600 -0.003 0.000 0.994 11 E CA 2.551 58.954 56.400 0.006 0.000 0.801 11 E CB -0.200 29.439 29.700 -0.100 0.000 0.743 11 E HN -0.607 7.745 8.360 0.156 0.101 0.453 12 F N -3.807 116.229 119.950 0.144 0.000 2.333 12 F HA -0.311 4.359 4.527 0.238 0.000 0.300 12 F C 1.623 177.585 175.800 0.270 0.000 1.083 12 F CA 3.345 61.478 58.000 0.223 0.000 1.395 12 F CB -0.438 38.715 39.000 0.254 0.000 1.056 12 F HN -0.700 7.910 8.300 0.516 0.000 0.529 13 K N -1.827 118.776 120.400 0.338 0.000 2.057 13 K HA -0.262 4.327 4.320 0.448 0.000 0.206 13 K C 2.233 179.020 176.600 0.313 0.000 1.050 13 K CA 2.813 59.264 56.287 0.274 0.000 0.935 13 K CB -0.747 31.754 32.500 0.002 0.000 0.715 13 K HN -0.509 7.731 8.250 0.265 0.168 0.439 14 E N -2.637 117.675 120.200 0.187 0.000 2.208 14 E HA -0.184 4.251 4.350 0.142 0.000 0.193 14 E C 1.866 178.555 176.600 0.148 0.000 0.988 14 E CA 2.262 58.745 56.400 0.140 0.000 0.828 14 E CB -0.594 29.146 29.700 0.068 0.000 0.763 14 E HN -0.555 7.892 8.360 0.145 0.000 0.478 15 A N -1.052 121.868 122.820 0.166 0.000 2.021 15 A HA -0.056 4.315 4.320 0.085 0.000 0.216 15 A C 1.527 179.223 177.584 0.187 0.000 1.163 15 A CA 2.249 54.374 52.037 0.147 0.000 0.676 15 A CB -0.545 18.537 19.000 0.136 0.000 0.818 15 A HN -0.604 7.523 8.150 0.184 0.134 0.453 16 F N -0.274 119.713 119.950 0.061 0.000 2.126 16 F HA -0.442 3.888 4.527 -0.327 0.000 0.299 16 F C 1.254 176.998 175.800 -0.093 0.000 1.096 16 F CA 3.397 61.306 58.000 -0.152 0.000 1.255 16 F CB 0.269 39.133 39.000 -0.225 0.000 0.997 16 F HN -0.420 8.050 8.300 0.438 0.093 0.479 17 S N -1.947 113.892 115.700 0.232 0.000 2.382 17 S HA -0.386 4.163 4.470 0.132 0.000 0.228 17 S C 0.649 175.231 174.600 -0.030 0.000 1.027 17 S CA 2.833 61.102 58.200 0.115 0.000 0.991 17 S CB -0.000 63.294 63.200 0.156 0.000 0.823 17 S HN -0.544 7.975 8.310 0.348 0.000 0.469 18 L N -0.252 120.947 121.223 -0.039 0.000 2.046 18 L HA -0.264 4.006 4.340 -0.116 0.000 0.208 18 L C 1.255 177.984 176.870 -0.235 0.000 1.077 18 L CA 2.436 57.195 54.840 -0.135 0.000 0.747 18 L CB -0.210 41.759 42.059 -0.150 0.000 0.896 18 L HN -0.581 7.565 8.230 0.019 0.095 0.432 19 F N -5.011 114.789 119.950 -0.249 0.000 2.259 19 F HA -0.189 4.228 4.527 -0.183 0.000 0.298 19 F C 0.509 176.109 175.800 -0.333 0.000 1.088 19 F CA 2.314 60.139 58.000 -0.291 0.000 1.358 19 F CB 0.791 39.541 39.000 -0.416 0.000 1.040 19 F HN -0.932 7.250 8.300 -0.045 0.091 0.505 20 D N -1.507 118.742 120.400 -0.252 0.000 2.441 20 D HA 0.160 4.688 4.640 -0.187 0.000 0.221 20 D C 1.099 177.336 176.300 -0.106 0.000 1.156 20 D CA -1.645 52.219 54.000 -0.227 0.000 0.896 20 D CB -0.503 40.086 40.800 -0.353 0.000 1.028 20 D HN -0.338 7.750 8.370 -0.329 0.084 0.509 21 K N 4.168 124.522 120.400 -0.078 0.000 2.152 21 K HA -0.240 4.044 4.320 -0.060 0.000 0.206 21 K C 0.791 177.373 176.600 -0.030 0.000 1.048 21 K CA 2.193 58.448 56.287 -0.055 0.000 0.933 21 K CB -0.223 32.247 32.500 -0.050 0.000 0.721 21 K HN -0.029 8.176 8.250 -0.074 0.000 0.447 22 D N -4.472 115.914 120.400 -0.023 0.000 2.363 22 D HA -0.032 4.606 4.640 -0.003 0.000 0.220 22 D C 0.610 176.920 176.300 0.016 0.000 0.994 22 D CA 0.337 54.336 54.000 -0.003 0.000 0.890 22 D CB 0.198 40.998 40.800 0.000 0.000 0.906 22 D HN -0.651 7.798 8.370 -0.034 -0.099 0.530 23 G N -0.199 108.614 108.800 0.022 0.000 2.296 23 G HA2 -0.329 3.686 3.960 0.092 0.000 0.282 23 G HA3 -0.329 3.666 3.960 0.059 0.000 0.282 23 G C 0.057 175.009 174.900 0.086 0.000 1.014 23 G CA 1.537 46.677 45.100 0.066 0.000 0.812 23 G HN -0.290 7.812 8.290 -0.004 0.186 0.508 24 D N -1.160 119.285 120.400 0.076 0.000 2.339 24 D HA -0.148 4.533 4.640 0.069 0.000 0.217 24 D C 1.237 177.604 176.300 0.111 0.000 1.050 24 D CA -0.597 53.449 54.000 0.077 0.000 0.856 24 D CB -0.091 40.739 40.800 0.050 0.000 0.922 24 D HN -0.381 8.058 8.370 0.054 -0.037 0.518 25 G N 0.612 109.523 108.800 0.185 0.000 2.176 25 G HA2 -0.373 3.710 3.960 0.204 0.000 0.232 25 G HA3 -0.373 3.654 3.960 0.112 0.000 0.232 25 G C -1.627 173.432 174.900 0.265 0.000 0.986 25 G CA 0.124 45.342 45.100 0.197 0.000 0.643 25 G HN -0.028 8.475 8.290 0.208 -0.088 0.522 26 T N -3.297 111.378 114.554 0.200 0.000 2.956 26 T HA 0.575 5.206 4.350 0.239 -0.138 0.312 26 T C -1.485 173.211 174.700 -0.007 0.000 1.151 26 T CA -1.885 60.296 62.100 0.135 0.000 1.024 26 T CB 2.974 71.894 68.868 0.085 0.000 1.140 26 T HN -0.429 8.289 8.240 0.134 -0.398 0.473 27 I N 3.609 124.146 120.570 -0.054 0.000 2.377 27 I HA 0.316 4.595 4.170 -0.100 -0.169 0.293 27 I C -0.552 175.552 176.117 -0.023 0.000 0.987 27 I CA -0.941 60.305 61.300 -0.090 0.000 1.185 27 I CB 2.140 40.042 38.000 -0.163 0.000 1.341 27 I HN -0.166 8.041 8.210 -0.004 0.000 0.455 28 T N -0.286 114.259 114.554 -0.014 0.000 2.888 28 T HA 0.497 4.850 4.350 0.005 0.000 0.284 28 T C 1.475 176.177 174.700 0.003 0.000 1.017 28 T CA -2.616 59.484 62.100 -0.000 0.000 1.022 28 T CB 2.993 71.862 68.868 0.001 0.000 1.013 28 T HN -0.712 7.689 8.240 -0.022 -0.174 0.465 29 T N 1.693 116.250 114.554 0.005 0.000 2.751 29 T HA -0.498 3.858 4.350 0.009 0.000 0.268 29 T C 1.797 176.502 174.700 0.008 0.000 1.045 29 T CA 4.027 66.131 62.100 0.007 0.000 1.142 29 T CB -0.575 68.296 68.868 0.006 0.000 0.851 29 T HN 0.566 8.810 8.240 0.006 0.000 0.474 30 K N -0.578 119.825 120.400 0.005 0.000 2.001 30 K HA -0.353 3.969 4.320 0.003 0.000 0.208 30 K C 2.188 178.789 176.600 0.003 0.000 1.048 30 K CA 3.402 59.691 56.287 0.003 0.000 0.932 30 K CB -0.346 32.154 32.500 0.000 0.000 0.715 30 K HN -0.025 8.196 8.250 0.004 0.030 0.437 31 E N -0.757 119.445 120.200 0.002 0.000 2.038 31 E HA -0.339 4.007 4.350 -0.006 0.000 0.195 31 E C 2.752 179.364 176.600 0.020 0.000 1.000 31 E CA 2.679 59.080 56.400 0.001 0.000 0.803 31 E CB -0.079 29.617 29.700 -0.008 0.000 0.750 31 E HN -0.855 7.506 8.360 0.000 0.000 0.448 32 L N 0.043 121.290 121.223 0.039 0.000 2.131 32 L HA -0.292 4.132 4.340 0.140 0.000 0.210 32 L C 1.516 178.420 176.870 0.057 0.000 1.092 32 L CA 2.568 57.458 54.840 0.083 0.000 0.759 32 L CB -0.086 42.016 42.059 0.071 0.000 0.903 32 L HN -0.320 7.926 8.230 0.027 0.000 0.435 33 G N -3.395 105.423 108.800 0.030 0.000 2.475 33 G HA2 -0.427 3.532 3.960 0.022 0.000 0.220 33 G HA3 -0.427 3.614 3.960 0.011 -0.075 0.220 33 G C 0.652 175.559 174.900 0.011 0.000 1.125 33 G CA 2.517 47.628 45.100 0.019 0.000 0.755 33 G HN -0.050 8.147 8.290 0.024 0.106 0.565 34 T N 3.699 118.256 114.554 0.004 0.000 2.788 34 T HA -0.323 4.017 4.350 -0.018 0.000 0.268 34 T C 1.789 176.478 174.700 -0.019 0.000 1.044 34 T CA 4.715 66.806 62.100 -0.014 0.000 1.139 34 T CB -0.394 68.459 68.868 -0.025 0.000 0.867 34 T HN -0.490 7.622 8.240 0.008 0.133 0.454 35 V N 2.261 122.176 119.914 0.000 0.000 2.427 35 V HA -0.417 3.674 4.120 -0.048 0.000 0.248 35 V C 1.342 177.443 176.094 0.013 0.000 1.051 35 V CA 4.070 66.369 62.300 -0.000 0.000 1.048 35 V CB -0.485 31.381 31.823 0.073 0.000 0.666 35 V HN -0.299 7.790 8.190 0.021 0.113 0.456 36 M N -1.794 117.824 119.600 0.030 0.000 2.149 36 M HA -0.413 4.088 4.480 0.034 0.000 0.261 36 M C 2.519 178.822 176.300 0.004 0.000 1.064 36 M CA 2.670 57.984 55.300 0.024 0.000 1.102 36 M CB -1.334 31.281 32.600 0.026 0.000 1.369 36 M HN -0.472 7.761 8.290 0.039 0.080 0.408 37 R N -1.998 118.498 120.500 -0.005 0.000 2.081 37 R HA -0.269 4.097 4.340 -0.009 -0.030 0.235 37 R C 2.683 178.968 176.300 -0.025 0.000 1.131 37 R CA 2.937 59.029 56.100 -0.014 0.000 0.960 37 R CB -0.469 29.820 30.300 -0.018 0.000 0.856 37 R HN -0.411 7.857 8.270 -0.004 0.000 0.436 38 S N -1.672 114.004 115.700 -0.039 0.000 2.419 38 S HA -0.196 4.235 4.470 -0.064 0.000 0.233 38 S C 0.943 175.509 174.600 -0.057 0.000 1.016 38 S CA 2.950 61.112 58.200 -0.064 0.000 0.974 38 S CB 0.286 63.429 63.200 -0.094 0.000 0.786 38 S HN -0.534 7.754 8.310 -0.037 0.000 0.492 39 L N -2.021 119.181 121.223 -0.034 0.000 2.375 39 L HA -0.054 4.262 4.340 -0.041 0.000 0.215 39 L C -0.145 176.717 176.870 -0.012 0.000 1.108 39 L CA 0.833 55.659 54.840 -0.023 0.000 0.830 39 L CB 0.464 42.526 42.059 0.005 0.000 0.959 39 L HN -0.844 7.221 8.230 -0.022 0.151 0.457 40 G N -3.695 105.099 108.800 -0.010 0.000 4.316 40 G HA2 -0.017 3.939 3.960 -0.008 0.000 0.196 40 G HA3 -0.017 3.944 3.960 0.001 0.000 0.196 40 G C -2.057 172.841 174.900 -0.004 0.000 1.059 40 G CA 0.514 45.611 45.100 -0.005 0.000 0.917 40 G HN -0.414 7.718 8.290 -0.012 0.151 0.309 41 Q N -2.080 117.720 119.800 -0.000 0.000 2.782 41 Q HA 0.101 4.439 4.340 -0.004 0.000 0.308 41 Q C -2.756 173.245 176.000 0.002 0.000 0.883 41 Q CA -1.496 54.307 55.803 -0.001 0.000 0.755 41 Q CB 2.563 31.302 28.738 0.001 0.000 1.454 41 Q HN -0.604 7.668 8.270 0.003 0.000 0.452 42 N N 0.267 118.968 118.700 0.002 0.000 2.438 42 N HA 0.252 4.997 4.740 0.007 0.000 0.282 42 N C -1.137 174.375 175.510 0.005 0.000 1.037 42 N CA -2.641 50.411 53.050 0.004 0.000 0.942 42 N CB 1.117 39.605 38.487 0.001 0.000 1.136 42 N HN 0.175 8.555 8.380 -0.000 0.000 0.481 43 P HA 0.099 4.523 4.420 0.006 0.000 0.335 43 P C -1.484 175.819 177.300 0.004 0.000 1.379 43 P CA -0.221 62.883 63.100 0.006 0.000 0.794 43 P CB 0.977 32.681 31.700 0.008 0.000 1.849 44 T N -5.217 109.340 114.554 0.004 0.000 2.876 44 T HA 0.270 4.621 4.350 0.002 0.000 0.289 44 T C 0.610 175.311 174.700 0.003 0.000 1.014 44 T CA -1.965 60.137 62.100 0.003 0.000 0.986 44 T CB 3.305 72.175 68.868 0.002 0.000 1.021 44 T HN -0.228 8.014 8.240 0.004 0.000 0.458 45 E N 4.960 125.162 120.200 0.002 0.000 2.219 45 E HA -0.446 3.906 4.350 0.003 0.000 0.198 45 E C 1.344 177.945 176.600 0.002 0.000 0.998 45 E CA 3.327 59.729 56.400 0.002 0.000 0.818 45 E CB -0.413 29.288 29.700 0.002 0.000 0.741 45 E HN 0.836 9.197 8.360 0.002 0.000 0.477 46 A N -1.015 121.805 122.820 0.002 0.000 1.854 46 A HA -0.199 4.122 4.320 0.001 0.000 0.214 46 A C 1.723 179.307 177.584 0.001 0.000 1.192 46 A CA 2.959 54.997 52.037 0.001 0.000 0.611 46 A CB -0.754 18.246 19.000 0.001 0.000 0.832 46 A HN -0.029 8.074 8.150 0.002 0.048 0.442 47 E N -0.382 119.818 120.200 0.001 0.000 2.106 47 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 47 E C 2.321 178.921 176.600 -0.000 0.000 0.984 47 E CA 2.309 58.709 56.400 0.000 0.000 0.806 47 E CB 0.039 29.739 29.700 0.001 0.000 0.750 47 E HN -0.793 7.568 8.360 0.001 0.000 0.458 48 L N -1.083 120.141 121.223 0.001 0.000 2.079 48 L HA -0.390 3.950 4.340 0.000 0.000 0.210 48 L C 1.882 178.752 176.870 -0.000 0.000 1.081 48 L CA 3.000 57.841 54.840 0.001 0.000 0.752 48 L CB -0.155 41.906 42.059 0.003 0.000 0.896 48 L HN 0.768 8.879 8.230 0.002 0.121 0.433 49 Q N -1.847 117.953 119.800 0.000 0.000 2.119 49 Q HA -0.394 3.947 4.340 0.001 0.000 0.201 49 Q C 1.781 177.780 176.000 -0.001 0.000 0.972 49 Q CA 3.634 59.437 55.803 0.000 0.000 0.847 49 Q CB -0.393 28.346 28.738 0.001 0.000 0.903 49 Q HN -0.525 7.632 8.270 0.001 0.114 0.433 50 D N 0.201 120.599 120.400 -0.002 0.000 2.144 50 D HA -0.220 4.418 4.640 -0.004 0.000 0.200 50 D C 1.936 178.232 176.300 -0.008 0.000 0.978 50 D CA 2.908 56.906 54.000 -0.004 0.000 0.833 50 D CB -0.179 40.619 40.800 -0.004 0.000 0.961 50 D HN -0.713 7.560 8.370 -0.002 0.096 0.470 51 M N -1.303 118.291 119.600 -0.009 0.000 2.080 51 M HA -0.334 4.135 4.480 -0.018 0.000 0.260 51 M C 2.757 179.045 176.300 -0.019 0.000 1.068 51 M CA 3.165 58.455 55.300 -0.016 0.000 1.109 51 M CB -0.392 32.198 32.600 -0.016 0.000 1.342 51 M HN -0.689 7.597 8.290 -0.007 0.000 0.405 52 I N -1.894 118.668 120.570 -0.013 0.000 2.394 52 I HA -0.536 3.625 4.170 -0.015 0.000 0.251 52 I C 1.760 177.873 176.117 -0.007 0.000 1.136 52 I CA 3.536 64.830 61.300 -0.009 0.000 1.425 52 I CB -0.433 37.567 38.000 -0.000 0.000 1.079 52 I HN -0.610 7.594 8.210 -0.009 0.000 0.425 53 N N 0.046 118.743 118.700 -0.006 0.000 2.120 53 N HA -0.311 4.428 4.740 -0.001 0.000 0.188 53 N C 2.222 177.728 175.510 -0.008 0.000 1.024 53 N CA 2.776 55.823 53.050 -0.004 0.000 0.852 53 N CB -0.053 38.432 38.487 -0.003 0.000 1.003 53 N HN -0.457 7.813 8.380 -0.006 0.107 0.424 54 E N -2.392 117.800 120.200 -0.012 0.000 2.204 54 E HA -0.128 4.215 4.350 -0.013 0.000 0.194 54 E C 0.831 177.418 176.600 -0.021 0.000 0.989 54 E CA 1.787 58.178 56.400 -0.016 0.000 0.824 54 E CB 0.092 29.780 29.700 -0.019 0.000 0.756 54 E HN -0.493 7.859 8.360 -0.013 0.000 0.477 55 V N -3.213 116.687 119.914 -0.024 0.000 3.650 55 V HA 0.004 4.104 4.120 -0.034 0.000 0.271 55 V C -0.203 175.884 176.094 -0.011 0.000 1.281 55 V CA 0.349 62.632 62.300 -0.029 0.000 1.120 55 V CB 0.319 32.113 31.823 -0.048 0.000 0.856 55 V HN -0.993 7.043 8.190 -0.021 0.140 0.443 56 D N 1.121 121.520 120.400 -0.003 0.000 2.348 56 D HA -0.132 4.928 4.640 0.016 -0.410 0.259 56 D C 0.186 176.490 176.300 0.007 0.000 1.296 56 D CA 0.803 54.808 54.000 0.008 0.000 0.931 56 D CB -0.835 39.970 40.800 0.008 0.000 1.067 56 D HN -0.388 7.816 8.370 -0.006 0.162 0.503 57 A N 7.546 130.372 122.820 0.011 0.000 1.930 57 A HA -0.248 4.073 4.320 0.003 0.000 0.217 57 A C 1.054 178.644 177.584 0.010 0.000 1.175 57 A CA 2.361 54.403 52.037 0.008 0.000 0.627 57 A CB 0.540 19.547 19.000 0.012 0.000 0.815 57 A HN 0.506 9.023 8.150 0.017 -0.356 0.443 58 D N -3.053 117.356 120.400 0.015 0.000 2.277 58 D HA -0.072 4.575 4.640 0.011 0.000 0.209 58 D C 1.459 177.766 176.300 0.012 0.000 0.970 58 D CA 0.063 54.071 54.000 0.014 0.000 0.874 58 D CB 0.458 41.269 40.800 0.019 0.000 0.982 58 D HN -0.553 7.981 8.370 0.020 -0.152 0.504 59 G N 0.077 108.885 108.800 0.013 0.000 2.130 59 G HA2 -0.381 3.584 3.960 0.009 0.000 0.216 59 G HA3 -0.381 3.583 3.960 0.008 0.000 0.216 59 G C 0.135 175.042 174.900 0.012 0.000 0.999 59 G CA 0.078 45.184 45.100 0.010 0.000 0.686 59 G HN 0.230 8.529 8.290 0.015 0.000 0.515 60 N N 0.545 119.255 118.700 0.016 0.000 2.270 60 N HA -0.120 4.629 4.740 0.015 0.000 0.181 60 N C 1.091 176.611 175.510 0.016 0.000 1.016 60 N CA 0.458 53.518 53.050 0.017 0.000 0.870 60 N CB 0.427 38.928 38.487 0.022 0.000 0.979 60 N HN -0.348 8.434 8.380 0.019 -0.391 0.431 61 G N -0.740 108.071 108.800 0.017 0.000 2.227 61 G HA2 -0.226 3.827 3.960 0.012 0.000 0.168 61 G HA3 -0.226 3.743 3.960 0.014 0.000 0.168 61 G C -1.623 173.288 174.900 0.019 0.000 1.006 61 G CA -0.366 44.743 45.100 0.015 0.000 0.684 61 G HN 0.476 8.777 8.290 0.019 0.000 0.489 62 T N -3.605 110.965 114.554 0.028 0.000 2.865 62 T HA 0.320 4.688 4.350 0.030 0.000 0.294 62 T C -1.349 173.383 174.700 0.054 0.000 1.119 62 T CA -2.553 59.569 62.100 0.036 0.000 1.007 62 T CB 3.699 72.590 68.868 0.038 0.000 1.225 62 T HN -0.569 8.013 8.240 0.029 -0.325 0.515 63 I N 1.762 122.377 120.570 0.074 0.000 2.321 63 I HA 0.252 4.757 4.170 0.103 -0.273 0.291 63 I C -0.868 175.355 176.117 0.176 0.000 0.998 63 I CA -0.770 60.604 61.300 0.123 0.000 1.227 63 I CB 1.006 39.095 38.000 0.149 0.000 1.368 63 I HN -0.125 8.123 8.210 0.063 0.000 0.466 64 D N 5.688 126.186 120.400 0.163 0.000 2.387 64 D HA 0.411 5.135 4.640 0.139 0.000 0.255 64 D C 1.134 177.541 176.300 0.177 0.000 1.081 64 D CA -1.610 52.478 54.000 0.147 0.000 0.994 64 D CB 1.651 42.513 40.800 0.103 0.000 1.127 64 D HN 0.117 8.568 8.370 0.135 0.000 0.513 65 F N 1.012 120.910 119.950 -0.088 0.000 2.063 65 F HA -0.262 4.045 4.527 -0.367 0.000 0.298 65 F C -0.720 175.083 175.800 0.005 0.000 1.109 65 F CA 5.435 63.289 58.000 -0.242 0.000 1.212 65 F CB -2.290 36.449 39.000 -0.434 0.000 0.973 65 F HN 0.817 9.091 8.300 -0.044 0.000 0.480 66 P HA -0.146 4.343 4.420 0.115 0.000 0.220 66 P C 1.449 178.825 177.300 0.126 0.000 1.152 66 P CA 2.678 65.857 63.100 0.131 0.000 0.812 66 P CB -0.398 31.345 31.700 0.071 0.000 0.792 67 E N -0.261 120.024 120.200 0.143 0.000 2.072 67 E HA -0.229 4.156 4.350 0.058 0.000 0.190 67 E C 1.923 178.598 176.600 0.125 0.000 0.982 67 E CA 2.758 59.221 56.400 0.105 0.000 0.803 67 E CB -0.294 29.467 29.700 0.101 0.000 0.755 67 E HN -0.839 7.526 8.360 0.157 0.088 0.453 68 F N 0.496 120.485 119.950 0.064 0.000 2.171 68 F HA -0.315 4.216 4.527 0.007 0.000 0.300 68 F C 1.331 177.139 175.800 0.012 0.000 1.090 68 F CA 3.679 61.710 58.000 0.052 0.000 1.293 68 F CB 0.270 39.364 39.000 0.158 0.000 1.013 68 F HN 0.155 8.689 8.300 0.390 0.000 0.486 69 L N -3.244 118.126 121.223 0.246 0.000 2.093 69 L HA -0.430 3.871 4.340 -0.065 0.000 0.208 69 L C 1.914 178.708 176.870 -0.127 0.000 1.085 69 L CA 3.206 58.045 54.840 -0.001 0.000 0.755 69 L CB -0.355 41.709 42.059 0.008 0.000 0.904 69 L HN -0.649 7.785 8.230 0.341 0.000 0.435 70 T N -1.406 113.106 114.554 -0.070 0.000 2.746 70 T HA -0.472 3.828 4.350 -0.083 0.000 0.267 70 T C 1.978 176.609 174.700 -0.115 0.000 1.039 70 T CA 3.770 65.821 62.100 -0.081 0.000 1.142 70 T CB -0.273 68.570 68.868 -0.042 0.000 0.866 70 T HN -0.627 7.606 8.240 -0.012 0.000 0.444 71 M N 2.134 121.641 119.600 -0.155 0.000 2.175 71 M HA -0.321 4.080 4.480 -0.130 0.000 0.264 71 M C 1.594 177.769 176.300 -0.208 0.000 1.063 71 M CA 3.465 58.654 55.300 -0.185 0.000 1.119 71 M CB -0.137 32.313 32.600 -0.249 0.000 1.377 71 M HN -0.790 7.409 8.290 -0.153 0.000 0.415 72 M N 0.050 119.484 119.600 -0.277 0.000 2.086 72 M HA -0.424 3.941 4.480 -0.192 0.000 0.261 72 M C 1.370 177.601 176.300 -0.115 0.000 1.067 72 M CA 3.474 58.650 55.300 -0.206 0.000 1.116 72 M CB -0.192 32.273 32.600 -0.224 0.000 1.348 72 M HN -0.571 7.518 8.290 -0.335 0.000 0.407 73 A N -3.430 119.311 122.820 -0.132 0.000 2.014 73 A HA -0.240 4.049 4.320 -0.052 0.000 0.218 73 A C 1.772 179.322 177.584 -0.056 0.000 1.163 73 A CA 2.798 54.786 52.037 -0.081 0.000 0.652 73 A CB -0.787 18.155 19.000 -0.096 0.000 0.808 73 A HN -0.432 7.613 8.150 -0.174 0.000 0.449 74 R N -1.408 119.050 120.500 -0.069 0.000 2.073 74 R HA -0.207 4.110 4.340 -0.039 0.000 0.229 74 R C 2.138 178.413 176.300 -0.041 0.000 1.120 74 R CA 2.410 58.479 56.100 -0.051 0.000 0.967 74 R CB -0.424 29.841 30.300 -0.059 0.000 0.862 74 R HN -0.508 7.593 8.270 -0.092 0.114 0.436 75 K N -0.353 120.017 120.400 -0.052 0.000 2.001 75 K HA -0.227 4.074 4.320 -0.031 0.000 0.208 75 K C 2.495 179.089 176.600 -0.012 0.000 1.048 75 K CA 2.595 58.861 56.287 -0.035 0.000 0.932 75 K CB -0.504 31.965 32.500 -0.051 0.000 0.715 75 K HN -0.090 8.115 8.250 -0.074 0.000 0.437 76 M N -2.286 117.312 119.600 -0.004 0.000 2.108 76 M HA -0.403 4.093 4.480 0.027 0.000 0.261 76 M C 1.201 177.509 176.300 0.014 0.000 1.066 76 M CA 3.806 59.117 55.300 0.018 0.000 1.107 76 M CB 0.075 32.696 32.600 0.035 0.000 1.356 76 M HN -0.669 7.612 8.290 -0.014 0.000 0.406 77 K N -2.983 117.419 120.400 0.003 0.000 1.985 77 K HA -0.330 3.995 4.320 0.008 0.000 0.210 77 K C 1.564 178.166 176.600 0.003 0.000 1.047 77 K CA 2.788 59.077 56.287 0.003 0.000 0.932 77 K CB -0.079 32.418 32.500 -0.006 0.000 0.716 77 K HN -0.745 7.501 8.250 -0.006 0.000 0.439 78 D N -3.301 117.098 120.400 -0.001 0.000 2.310 78 D HA -0.128 4.513 4.640 0.001 0.000 0.212 78 D C 0.475 176.779 176.300 0.006 0.000 0.965 78 D CA 1.809 55.809 54.000 0.000 0.000 0.879 78 D CB 0.660 41.457 40.800 -0.005 0.000 0.921 78 D HN -0.609 7.757 8.370 -0.007 0.000 0.510 79 T N -0.114 114.446 114.554 0.010 0.000 2.880 79 T HA 0.155 4.515 4.350 0.017 0.000 0.279 79 T C -1.203 173.511 174.700 0.023 0.000 0.990 79 T CA 0.142 62.252 62.100 0.018 0.000 0.938 79 T CB 1.721 70.601 68.868 0.020 0.000 1.206 79 T HN -0.605 7.484 8.240 0.008 0.156 0.573 80 D N 0.540 120.958 120.400 0.029 0.000 2.481 80 D HA 0.354 5.011 4.640 0.028 0.000 0.244 80 D C 0.196 176.521 176.300 0.042 0.000 1.057 80 D CA -1.129 52.890 54.000 0.032 0.000 0.848 80 D CB 2.981 43.800 40.800 0.031 0.000 1.388 80 D HN -0.080 8.507 8.370 0.032 -0.198 0.475 81 S N 2.783 118.507 115.700 0.042 0.000 2.419 81 S HA -0.389 4.328 4.470 0.056 -0.214 0.235 81 S C 1.470 176.105 174.600 0.058 0.000 1.019 81 S CA 2.680 60.910 58.200 0.049 0.000 0.982 81 S CB -0.097 63.127 63.200 0.041 0.000 0.789 81 S HN 0.512 8.844 8.310 0.036 0.000 0.490 82 E N -0.898 119.334 120.200 0.053 0.000 2.153 82 E HA -0.303 4.088 4.350 0.068 0.000 0.194 82 E C 2.308 178.953 176.600 0.074 0.000 0.988 82 E CA 3.191 59.629 56.400 0.063 0.000 0.811 82 E CB -0.321 29.410 29.700 0.053 0.000 0.746 82 E HN 0.446 8.802 8.360 0.045 0.031 0.466 83 E N -1.173 119.066 120.200 0.065 0.000 2.072 83 E HA -0.300 4.092 4.350 0.069 0.000 0.190 83 E C 2.302 178.953 176.600 0.086 0.000 0.982 83 E CA 2.881 59.322 56.400 0.069 0.000 0.803 83 E CB -0.004 29.729 29.700 0.053 0.000 0.755 83 E HN -0.142 8.120 8.360 0.056 0.132 0.453 84 E N -1.032 119.221 120.200 0.088 0.000 2.204 84 E HA -0.167 4.247 4.350 0.106 0.000 0.194 84 E C 2.297 178.983 176.600 0.143 0.000 0.989 84 E CA 2.345 58.810 56.400 0.108 0.000 0.824 84 E CB -0.345 29.414 29.700 0.098 0.000 0.756 84 E HN -0.777 7.629 8.360 0.077 0.000 0.477 85 I N 0.844 121.500 120.570 0.144 0.000 2.202 85 I HA -0.446 3.877 4.170 0.255 0.000 0.242 85 I C 1.912 178.162 176.117 0.221 0.000 1.091 85 I CA 4.126 65.552 61.300 0.210 0.000 1.368 85 I CB -0.103 38.001 38.000 0.172 0.000 1.058 85 I HN -0.533 7.724 8.210 0.116 0.023 0.410 86 R N -1.070 119.523 120.500 0.155 0.000 2.105 86 R HA -0.396 4.013 4.340 0.115 0.000 0.239 86 R C 2.715 179.119 176.300 0.174 0.000 1.135 86 R CA 4.023 60.208 56.100 0.142 0.000 0.967 86 R CB -0.272 30.096 30.300 0.114 0.000 0.861 86 R HN -0.540 7.810 8.270 0.132 0.000 0.442 87 E N -0.690 119.605 120.200 0.158 0.000 2.072 87 E HA -0.298 4.132 4.350 0.134 0.000 0.191 87 E C 2.242 178.957 176.600 0.192 0.000 0.985 87 E CA 2.705 59.196 56.400 0.151 0.000 0.801 87 E CB -0.202 29.573 29.700 0.125 0.000 0.750 87 E HN -0.602 7.834 8.360 0.143 0.010 0.452 88 A N -0.540 122.420 122.820 0.233 0.000 1.902 88 A HA -0.216 4.288 4.320 0.307 0.000 0.217 88 A C 1.794 179.575 177.584 0.329 0.000 1.181 88 A CA 2.926 55.149 52.037 0.309 0.000 0.623 88 A CB -0.688 18.506 19.000 0.323 0.000 0.818 88 A HN -0.444 7.838 8.150 0.221 0.000 0.443 89 F N -0.108 119.860 119.950 0.030 0.000 2.095 89 F HA -0.432 3.846 4.527 -0.414 0.000 0.298 89 F C 1.258 177.031 175.800 -0.045 0.000 1.104 89 F CA 3.610 61.454 58.000 -0.260 0.000 1.232 89 F CB 0.359 39.016 39.000 -0.573 0.000 0.987 89 F HN -0.279 8.216 8.300 0.326 0.000 0.475 90 R N -1.609 119.063 120.500 0.288 0.000 2.127 90 R HA -0.420 4.055 4.340 0.225 0.000 0.238 90 R C 1.714 178.054 176.300 0.067 0.000 1.134 90 R CA 3.250 59.462 56.100 0.187 0.000 0.975 90 R CB -0.213 30.193 30.300 0.176 0.000 0.865 90 R HN -0.694 7.780 8.270 0.340 0.000 0.447 91 V N -2.340 117.628 119.914 0.090 0.000 2.379 91 V HA -0.346 3.766 4.120 -0.013 0.000 0.245 91 V C 1.417 177.461 176.094 -0.085 0.000 1.044 91 V CA 3.132 65.438 62.300 0.011 0.000 1.036 91 V CB -0.274 31.577 31.823 0.046 0.000 0.664 91 V HN -0.643 7.522 8.190 0.154 0.118 0.453 92 F N -2.340 117.522 119.950 -0.147 0.000 2.206 92 F HA -0.270 4.195 4.527 -0.103 0.000 0.298 92 F C 1.342 176.991 175.800 -0.251 0.000 1.090 92 F CA 3.091 60.978 58.000 -0.188 0.000 1.323 92 F CB 0.508 39.358 39.000 -0.250 0.000 1.028 92 F HN -0.716 7.769 8.300 0.308 0.000 0.492 93 D N -1.495 118.794 120.400 -0.186 0.000 2.600 93 D HA 0.061 4.752 4.640 -0.228 -0.187 0.226 93 D C 0.092 176.321 176.300 -0.118 0.000 1.119 93 D CA -0.937 52.929 54.000 -0.223 0.000 1.051 93 D CB -1.635 38.977 40.800 -0.313 0.000 1.106 93 D HN -0.276 7.953 8.370 -0.234 0.000 0.491 94 K N 0.557 120.895 120.400 -0.105 0.000 2.057 94 K HA -0.319 3.964 4.320 -0.062 0.000 0.207 94 K C 1.104 177.657 176.600 -0.078 0.000 1.049 94 K CA 2.506 58.745 56.287 -0.079 0.000 0.931 94 K CB 0.131 32.583 32.500 -0.080 0.000 0.714 94 K HN -0.210 7.934 8.250 -0.109 0.041 0.440 95 D N -6.043 114.296 120.400 -0.103 0.000 2.317 95 D HA -0.137 4.456 4.640 -0.078 0.000 0.211 95 D C 0.724 176.970 176.300 -0.090 0.000 0.966 95 D CA -0.342 53.599 54.000 -0.098 0.000 0.876 95 D CB -0.578 40.146 40.800 -0.126 0.000 0.927 95 D HN -0.182 8.115 8.370 -0.122 0.000 0.519 96 G N 0.724 109.468 108.800 -0.092 0.000 2.367 96 G HA2 -0.341 3.786 3.960 -0.018 0.000 0.295 96 G HA3 -0.341 3.607 3.960 -0.020 0.000 0.295 96 G C 0.190 175.046 174.900 -0.073 0.000 1.019 96 G CA 0.757 45.828 45.100 -0.048 0.000 1.224 96 G HN -0.353 7.785 8.290 -0.108 0.088 0.510 97 N N -0.253 118.345 118.700 -0.171 0.000 2.250 97 N HA -0.017 4.666 4.740 -0.095 0.000 0.190 97 N C 0.102 175.538 175.510 -0.122 0.000 1.116 97 N CA -0.870 52.053 53.050 -0.210 0.000 0.881 97 N CB 1.244 39.459 38.487 -0.453 0.000 1.006 97 N HN -0.441 8.216 8.380 -0.236 -0.419 0.491 98 G N -0.901 107.881 108.800 -0.031 0.000 2.316 98 G HA2 -0.240 3.880 3.960 0.267 0.000 0.203 98 G HA3 -0.240 3.902 3.960 0.303 0.000 0.203 98 G C -2.503 172.660 174.900 0.439 0.000 0.999 98 G CA -0.003 45.245 45.100 0.248 0.000 0.649 98 G HN -0.197 8.285 8.290 -0.055 -0.225 0.489 99 Y N -4.936 115.476 120.300 0.186 0.000 2.715 99 Y HA 0.596 5.351 4.550 0.256 -0.051 0.331 99 Y C -2.060 173.834 175.900 -0.010 0.000 1.197 99 Y CA -2.317 55.870 58.100 0.144 0.000 1.079 99 Y CB 1.345 39.876 38.460 0.120 0.000 1.298 99 Y HN -0.950 7.080 8.280 -0.640 -0.134 0.477 100 I N -1.411 119.208 120.570 0.081 0.000 6.652 100 I HA 0.257 4.522 4.170 -0.163 -0.193 0.177 100 I C 0.271 176.437 176.117 0.082 0.000 1.020 100 I CA -0.264 61.015 61.300 -0.035 0.000 1.612 100 I CB 1.431 39.419 38.000 -0.020 0.000 1.403 100 I HN -0.287 8.054 8.210 0.218 0.000 0.575 101 S N -4.350 111.414 115.700 0.106 0.000 2.735 101 S HA 0.041 4.613 4.470 0.169 0.000 0.279 101 S C -0.841 173.811 174.600 0.087 0.000 0.989 101 S CA -0.224 58.047 58.200 0.119 0.000 0.883 101 S CB 0.985 64.230 63.200 0.074 0.000 1.117 101 S HN -0.479 7.888 8.310 0.096 0.000 0.458 102 A N 2.676 125.541 122.820 0.076 0.000 1.902 102 A HA -0.214 4.145 4.320 0.065 0.000 0.217 102 A C 1.526 179.144 177.584 0.056 0.000 1.181 102 A CA 3.288 55.361 52.037 0.061 0.000 0.623 102 A CB -0.315 18.714 19.000 0.048 0.000 0.818 102 A HN 0.731 8.929 8.150 0.080 0.000 0.443 103 A N -2.102 120.742 122.820 0.040 0.000 1.968 103 A HA -0.137 4.202 4.320 0.031 0.000 0.217 103 A C 1.865 179.467 177.584 0.029 0.000 1.169 103 A CA 2.544 54.594 52.037 0.021 0.000 0.638 103 A CB -0.968 18.024 19.000 -0.014 0.000 0.812 103 A HN 0.342 8.515 8.150 0.038 0.000 0.446 104 E N -1.099 119.121 120.200 0.034 0.000 2.106 104 E HA -0.300 4.055 4.350 0.007 0.000 0.192 104 E C 2.240 178.916 176.600 0.128 0.000 0.984 104 E CA 2.836 59.265 56.400 0.048 0.000 0.806 104 E CB -0.266 29.452 29.700 0.030 0.000 0.750 104 E HN 0.088 8.346 8.360 0.035 0.123 0.458 105 L N -0.495 120.822 121.223 0.157 0.000 2.027 105 L HA -0.314 4.256 4.340 0.384 0.000 0.206 105 L C 1.370 178.328 176.870 0.147 0.000 1.074 105 L CA 2.931 57.903 54.840 0.219 0.000 0.745 105 L CB 0.032 42.184 42.059 0.155 0.000 0.898 105 L HN -0.095 8.208 8.230 0.122 0.000 0.433 106 R N -1.897 118.666 120.500 0.105 0.000 2.096 106 R HA -0.481 3.895 4.340 0.060 0.000 0.235 106 R C 2.012 178.358 176.300 0.077 0.000 1.127 106 R CA 3.521 59.667 56.100 0.077 0.000 0.968 106 R CB -0.235 30.106 30.300 0.069 0.000 0.861 106 R HN -0.650 7.679 8.270 0.098 0.000 0.440 107 H N -0.703 118.348 119.070 -0.031 0.000 2.387 107 H HA -0.213 4.309 4.556 -0.055 0.000 0.299 107 H C 2.470 177.734 175.328 -0.106 0.000 1.090 107 H CA 4.065 60.073 56.048 -0.066 0.000 1.332 107 H CB -0.208 29.508 29.762 -0.077 0.000 1.386 107 H HN -0.453 7.938 8.280 0.185 0.000 0.516 108 V N -0.306 119.545 119.914 -0.105 0.000 2.323 108 V HA -0.448 3.486 4.120 -0.309 0.000 0.244 108 V C 1.767 177.767 176.094 -0.156 0.000 1.041 108 V CA 4.312 66.463 62.300 -0.248 0.000 1.025 108 V CB 0.020 31.561 31.823 -0.471 0.000 0.656 108 V HN -0.775 7.407 8.190 -0.013 0.000 0.451 109 M N -0.528 119.040 119.600 -0.055 0.000 2.108 109 M HA -0.460 4.002 4.480 -0.029 0.000 0.261 109 M C 2.549 178.803 176.300 -0.076 0.000 1.066 109 M CA 4.704 59.983 55.300 -0.035 0.000 1.107 109 M CB -0.238 32.370 32.600 0.015 0.000 1.356 109 M HN -0.467 7.822 8.290 -0.001 0.000 0.406 110 T N 0.504 115.005 114.554 -0.088 0.000 2.777 110 T HA -0.382 4.080 4.350 -0.077 -0.158 0.266 110 T C 1.508 176.119 174.700 -0.149 0.000 1.040 110 T CA 4.053 66.092 62.100 -0.102 0.000 1.141 110 T CB -0.202 68.611 68.868 -0.092 0.000 0.868 110 T HN -0.314 7.881 8.240 -0.074 0.000 0.444 111 N N 0.975 119.546 118.700 -0.215 0.000 2.223 111 N HA -0.229 4.379 4.740 -0.220 0.000 0.185 111 N C 2.233 177.630 175.510 -0.188 0.000 1.016 111 N CA 2.537 55.447 53.050 -0.233 0.000 0.863 111 N CB -0.146 38.155 38.487 -0.311 0.000 0.983 111 N HN -0.654 7.511 8.380 -0.241 0.070 0.429 112 L N -3.065 118.051 121.223 -0.178 0.000 2.109 112 L HA -0.230 3.977 4.340 -0.222 0.000 0.207 112 L C 0.622 177.391 176.870 -0.167 0.000 1.086 112 L CA 1.943 56.670 54.840 -0.187 0.000 0.760 112 L CB 0.572 42.535 42.059 -0.160 0.000 0.910 112 L HN -0.005 7.906 8.230 -0.169 0.218 0.437 113 G N -4.858 103.865 108.800 -0.128 0.000 2.148 113 G HA2 -0.240 3.664 3.960 -0.093 0.000 0.120 113 G HA3 -0.240 3.653 3.960 -0.112 0.000 0.120 113 G C -1.146 173.708 174.900 -0.076 0.000 1.034 113 G CA -0.655 44.383 45.100 -0.102 0.000 0.710 113 G HN -0.613 7.507 8.290 -0.121 0.097 0.495 114 E N 0.534 120.693 120.200 -0.068 0.000 2.199 114 E HA 0.250 4.576 4.350 -0.040 0.000 0.269 114 E C -1.057 175.522 176.600 -0.034 0.000 0.899 114 E CA -1.275 55.098 56.400 -0.045 0.000 0.772 114 E CB 2.529 32.206 29.700 -0.039 0.000 1.155 114 E HN -0.277 8.036 8.360 -0.078 0.000 0.408 115 K N 2.682 123.067 120.400 -0.024 0.000 2.240 115 K HA 0.187 4.495 4.320 -0.019 0.000 0.271 115 K C -1.015 175.580 176.600 -0.009 0.000 1.018 115 K CA -0.654 55.623 56.287 -0.017 0.000 0.874 115 K CB -0.001 32.490 32.500 -0.016 0.000 1.098 115 K HN 0.198 8.435 8.250 -0.023 0.000 0.458 116 L N 3.896 125.117 121.223 -0.004 0.000 2.376 116 L HA 0.605 5.036 4.340 0.001 -0.090 0.258 116 L C -0.177 176.697 176.870 0.006 0.000 1.013 116 L CA -1.565 53.276 54.840 0.002 0.000 0.822 116 L CB 3.768 45.831 42.059 0.007 0.000 1.388 116 L HN 0.255 8.482 8.230 -0.004 0.000 0.413 117 T N -1.262 113.296 114.554 0.007 0.000 2.868 117 T HA 0.011 4.365 4.350 0.007 0.000 0.292 117 T C 0.188 174.896 174.700 0.013 0.000 1.028 117 T CA -1.372 60.733 62.100 0.008 0.000 1.059 117 T CB 0.917 69.788 68.868 0.007 0.000 0.991 117 T HN 0.352 8.932 8.240 0.006 -0.336 0.531 118 D N 1.091 121.499 120.400 0.014 0.000 2.221 118 D HA -0.329 4.325 4.640 0.023 0.000 0.204 118 D C 1.900 178.211 176.300 0.018 0.000 0.982 118 D CA 3.326 57.337 54.000 0.018 0.000 0.857 118 D CB -0.081 40.728 40.800 0.016 0.000 0.934 118 D HN 0.422 8.799 8.370 0.012 0.000 0.475 119 E N -1.998 118.210 120.200 0.014 0.000 2.204 119 E HA -0.281 4.076 4.350 0.013 0.000 0.194 119 E C 2.195 178.802 176.600 0.013 0.000 0.989 119 E CA 2.768 59.176 56.400 0.012 0.000 0.824 119 E CB -0.368 29.338 29.700 0.009 0.000 0.756 119 E HN 0.367 8.706 8.360 0.012 0.028 0.477 120 E N -0.890 119.318 120.200 0.013 0.000 2.106 120 E HA -0.283 4.073 4.350 0.010 0.000 0.192 120 E C 1.994 178.605 176.600 0.019 0.000 0.984 120 E CA 3.566 59.974 56.400 0.013 0.000 0.806 120 E CB -0.058 29.649 29.700 0.012 0.000 0.750 120 E HN -0.290 7.915 8.360 0.013 0.163 0.458 121 V N -2.158 117.771 119.914 0.026 0.000 2.453 121 V HA -0.364 3.781 4.120 0.042 0.000 0.247 121 V C 1.844 177.958 176.094 0.032 0.000 1.048 121 V CA 3.201 65.523 62.300 0.036 0.000 1.049 121 V CB -0.378 31.471 31.823 0.042 0.000 0.672 121 V HN -0.858 7.235 8.190 0.024 0.111 0.457 122 D N 0.394 120.810 120.400 0.026 0.000 2.097 122 D HA -0.359 4.298 4.640 0.028 0.000 0.195 122 D C 1.840 178.151 176.300 0.018 0.000 0.989 122 D CA 3.559 57.572 54.000 0.023 0.000 0.827 122 D CB -0.170 40.641 40.800 0.018 0.000 0.966 122 D HN -0.519 7.789 8.370 0.024 0.077 0.456 123 E N -0.415 119.793 120.200 0.013 0.000 2.085 123 E HA -0.351 4.002 4.350 0.006 0.000 0.194 123 E C 2.409 179.013 176.600 0.006 0.000 0.994 123 E CA 2.873 59.278 56.400 0.007 0.000 0.801 123 E CB -0.073 29.630 29.700 0.005 0.000 0.743 123 E HN -0.663 7.705 8.360 0.014 0.000 0.453 124 M N -2.649 116.957 119.600 0.009 0.000 2.149 124 M HA -0.288 4.187 4.480 -0.008 0.000 0.261 124 M C 2.249 178.553 176.300 0.006 0.000 1.064 124 M CA 3.309 58.611 55.300 0.003 0.000 1.102 124 M CB -0.591 32.017 32.600 0.014 0.000 1.369 124 M HN -0.716 7.506 8.290 0.014 0.076 0.408 125 I N -2.431 118.151 120.570 0.020 0.000 2.252 125 I HA -0.432 3.761 4.170 0.038 0.000 0.245 125 I C 1.864 177.992 176.117 0.018 0.000 1.102 125 I CA 1.703 63.021 61.300 0.029 0.000 1.385 125 I CB -1.417 36.605 38.000 0.037 0.000 1.064 125 I HN -0.808 7.310 8.210 0.024 0.106 0.414 126 R N -0.217 120.289 120.500 0.011 0.000 2.105 126 R HA -0.395 3.949 4.340 0.007 0.000 0.239 126 R C 2.918 179.218 176.300 -0.001 0.000 1.135 126 R CA 3.363 59.466 56.100 0.005 0.000 0.967 126 R CB -0.259 30.042 30.300 0.003 0.000 0.861 126 R HN -0.462 7.721 8.270 0.011 0.094 0.442 127 E N -2.300 117.895 120.200 -0.008 0.000 2.118 127 E HA -0.250 4.088 4.350 -0.019 0.000 0.195 127 E C 0.274 176.861 176.600 -0.022 0.000 0.992 127 E CA 2.239 58.627 56.400 -0.020 0.000 0.804 127 E CB -0.028 29.654 29.700 -0.032 0.000 0.741 127 E HN -0.445 7.898 8.360 -0.006 0.012 0.458 128 A N -5.113 117.699 122.820 -0.012 0.000 2.348 128 A HA 0.099 4.408 4.320 -0.019 0.000 0.224 128 A C -0.720 176.878 177.584 0.023 0.000 1.227 128 A CA -0.306 51.730 52.037 -0.002 0.000 0.885 128 A CB 0.767 19.771 19.000 0.007 0.000 0.933 128 A HN -0.764 7.383 8.150 -0.005 0.000 0.506 129 D N -0.037 120.373 120.400 0.018 0.000 2.713 129 D HA 0.049 4.706 4.640 0.029 0.000 0.229 129 D C 0.150 176.457 176.300 0.012 0.000 1.136 129 D CA -1.271 52.740 54.000 0.019 0.000 1.010 129 D CB -1.403 39.406 40.800 0.014 0.000 1.084 129 D HN -0.406 7.783 8.370 0.010 0.187 0.495 130 I N 1.344 121.923 120.570 0.014 0.000 2.252 130 I HA -0.431 3.742 4.170 0.005 0.000 0.245 130 I C 0.799 176.920 176.117 0.008 0.000 1.102 130 I CA 2.535 63.840 61.300 0.009 0.000 1.385 130 I CB 0.232 38.240 38.000 0.012 0.000 1.064 130 I HN 0.015 8.328 8.210 0.022 -0.090 0.414 131 D N -1.816 118.590 120.400 0.010 0.000 2.269 131 D HA -0.168 4.475 4.640 0.004 0.000 0.208 131 D C 1.437 177.736 176.300 -0.002 0.000 0.963 131 D CA 0.377 54.380 54.000 0.004 0.000 0.864 131 D CB 0.310 41.113 40.800 0.004 0.000 0.936 131 D HN -0.147 8.593 8.370 0.016 -0.361 0.505 132 G N 0.363 109.162 108.800 -0.001 0.000 2.137 132 G HA2 -0.354 3.724 3.960 -0.002 0.000 0.237 132 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.237 132 G C -0.117 174.776 174.900 -0.011 0.000 1.002 132 G CA 0.275 45.373 45.100 -0.004 0.000 0.702 132 G HN 0.087 8.430 8.290 0.002 -0.052 0.515 133 D N 0.122 120.511 120.400 -0.019 0.000 2.347 133 D HA -0.080 4.539 4.640 -0.034 0.000 0.213 133 D C 1.247 177.525 176.300 -0.036 0.000 0.985 133 D CA -0.505 53.472 54.000 -0.037 0.000 0.879 133 D CB 0.117 40.880 40.800 -0.062 0.000 0.919 133 D HN -0.373 8.392 8.370 -0.015 -0.403 0.526 134 G N 0.566 109.356 108.800 -0.017 0.000 2.176 134 G HA2 -0.385 3.649 3.960 0.005 0.000 0.253 134 G HA3 -0.385 3.571 3.960 -0.006 0.000 0.253 134 G C -1.517 173.387 174.900 0.006 0.000 0.979 134 G CA 0.127 45.225 45.100 -0.004 0.000 0.641 134 G HN -0.029 8.651 8.290 -0.011 -0.396 0.530 135 Q N -1.670 118.124 119.800 -0.009 0.000 2.389 135 Q HA 0.228 4.614 4.340 0.077 0.000 0.277 135 Q C -1.674 174.361 176.000 0.058 0.000 1.082 135 Q CA -1.758 54.061 55.803 0.027 0.000 0.810 135 Q CB 4.186 32.870 28.738 -0.090 0.000 1.374 135 Q HN -0.579 8.004 8.270 -0.029 -0.330 0.422 136 V N 3.066 123.063 119.914 0.138 0.000 2.385 136 V HA -0.111 4.088 4.120 0.132 0.000 0.269 136 V C -0.759 175.493 176.094 0.264 0.000 1.043 136 V CA -0.426 61.979 62.300 0.175 0.000 0.906 136 V CB -0.000 31.938 31.823 0.193 0.000 0.995 136 V HN 0.299 8.589 8.190 0.166 0.000 0.467 137 N N 7.307 126.146 118.700 0.232 0.000 2.405 137 N HA 0.219 5.193 4.740 0.389 0.000 0.269 137 N C 0.736 176.466 175.510 0.366 0.000 1.249 137 N CA -1.199 52.032 53.050 0.301 0.000 0.974 137 N CB 1.464 40.062 38.487 0.185 0.000 1.204 137 N HN -0.486 8.218 8.380 0.168 -0.224 0.565 138 Y N 2.262 122.688 120.300 0.210 0.000 2.145 138 Y HA -0.461 4.062 4.550 -0.046 0.000 0.286 138 Y C 1.343 177.297 175.900 0.091 0.000 1.145 138 Y CA 5.058 63.173 58.100 0.026 0.000 1.148 138 Y CB 0.160 38.527 38.460 -0.155 0.000 0.981 138 Y HN 0.630 9.169 8.280 0.433 0.000 0.507 139 E N -1.892 118.495 120.200 0.312 0.000 2.058 139 E HA -0.321 4.173 4.350 0.241 0.000 0.194 139 E C 2.523 179.204 176.600 0.135 0.000 0.997 139 E CA 3.627 60.152 56.400 0.208 0.000 0.801 139 E CB -1.126 28.666 29.700 0.155 0.000 0.746 139 E HN 0.555 9.107 8.360 0.320 0.000 0.450 140 E N -0.886 119.399 120.200 0.141 0.000 2.110 140 E HA -0.236 4.152 4.350 0.063 0.000 0.193 140 E C 2.385 179.044 176.600 0.099 0.000 0.988 140 E CA 2.597 59.057 56.400 0.101 0.000 0.804 140 E CB -0.392 29.372 29.700 0.107 0.000 0.745 140 E HN 0.179 8.638 8.360 0.164 0.000 0.458 141 F N 1.473 121.417 119.950 -0.010 0.000 2.102 141 F HA -0.361 4.154 4.527 -0.020 0.000 0.298 141 F C 1.346 177.089 175.800 -0.095 0.000 1.105 141 F CA 3.586 61.563 58.000 -0.038 0.000 1.239 141 F CB 0.347 39.355 39.000 0.014 0.000 0.991 141 F HN -0.400 8.072 8.300 0.309 0.014 0.474 142 V N -1.363 118.583 119.914 0.053 0.000 2.379 142 V HA -0.511 3.564 4.120 -0.074 0.000 0.245 142 V C 1.889 177.941 176.094 -0.070 0.000 1.044 142 V CA 3.978 66.256 62.300 -0.036 0.000 1.036 142 V CB -0.874 30.954 31.823 0.008 0.000 0.664 142 V HN -0.528 7.728 8.190 0.110 0.000 0.453 143 Q N -0.281 119.500 119.800 -0.032 0.000 2.061 143 Q HA -0.377 3.952 4.340 -0.019 0.000 0.204 143 Q C 1.738 177.697 176.000 -0.067 0.000 0.984 143 Q CA 3.263 59.048 55.803 -0.030 0.000 0.846 143 Q CB -0.044 28.692 28.738 -0.003 0.000 0.902 143 Q HN -0.626 7.646 8.270 0.003 0.000 0.421 144 M N -1.957 117.583 119.600 -0.100 0.000 2.149 144 M HA -0.383 4.047 4.480 -0.084 0.000 0.261 144 M C 2.598 178.806 176.300 -0.154 0.000 1.064 144 M CA 3.438 58.665 55.300 -0.122 0.000 1.102 144 M CB 0.116 32.626 32.600 -0.150 0.000 1.369 144 M HN -0.773 7.460 8.290 -0.095 0.000 0.408 145 M N -2.876 116.594 119.600 -0.216 0.000 2.156 145 M HA -0.206 4.157 4.480 -0.196 0.000 0.264 145 M C 1.609 177.846 176.300 -0.106 0.000 1.067 145 M CA 3.042 58.223 55.300 -0.198 0.000 1.131 145 M CB 0.579 33.011 32.600 -0.279 0.000 1.368 145 M HN -0.726 7.306 8.290 -0.256 0.105 0.416 146 T N -2.681 111.825 114.554 -0.080 0.000 3.264 146 T HA 0.112 4.441 4.350 -0.035 0.000 0.257 146 T C 0.546 175.226 174.700 -0.033 0.000 0.976 146 T CA -1.599 60.476 62.100 -0.041 0.000 0.908 146 T CB -0.109 68.745 68.868 -0.024 0.000 1.082 146 T HN -0.393 7.792 8.240 -0.091 0.000 0.567 147 A N 1.366 124.161 122.820 -0.043 0.000 1.902 147 A HA -0.123 4.196 4.320 -0.026 -0.015 0.217 147 A C -0.132 177.440 177.584 -0.021 0.000 1.181 147 A CA 2.311 54.329 52.037 -0.031 0.000 0.623 147 A CB 0.498 19.474 19.000 -0.039 0.000 0.818 147 A HN -0.568 7.461 8.150 -0.060 0.086 0.443 148 K N 0.000 120.388 120.400 -0.021 0.000 2.780 148 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 148 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 148 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 148 K HN 0.000 8.234 8.250 -0.027 0.000 0.543