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 1rra_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESSADKFKR QHMDTEGPSK SSPTYcNQMM KRQGMTKGSc KPVNTFVHEP DATA SEQUENCE LEDVQAIcSQ GQVTcKNGRN NcHKSSSTLR ITDcRLKGSS KYPNcDYTTT DATA SEQUENCE DSQKHIIIAc DGNPYVPVHF DASV 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 0.882 121.098 120.200 0.027 0.000 2.342 2 E HA 0.606 4.957 4.350 0.002 0.000 0.257 2 E C -0.103 176.516 176.600 0.030 0.000 1.150 2 E CA -0.365 56.052 56.400 0.027 0.000 0.926 2 E CB 0.567 30.284 29.700 0.029 0.000 1.074 2 E HN 0.450 8.810 8.360 -0.000 0.000 0.449 3 S N 0.869 116.585 115.700 0.027 0.000 2.558 3 S HA -0.079 4.393 4.470 0.002 0.000 0.287 3 S C 0.894 175.511 174.600 0.027 0.000 1.321 3 S CA -0.122 58.091 58.200 0.021 0.000 1.048 3 S CB 1.043 64.252 63.200 0.015 0.000 0.844 3 S HN 0.612 8.922 8.310 -0.000 0.000 0.512 4 S N 1.283 116.989 115.700 0.011 0.000 2.481 4 S HA 0.025 4.496 4.470 0.002 0.000 0.231 4 S C 1.681 176.261 174.600 -0.034 0.000 0.996 4 S CA 0.685 58.884 58.200 -0.001 0.000 0.942 4 S CB -0.214 62.970 63.200 -0.026 0.000 0.768 4 S HN 0.759 9.069 8.310 -0.000 0.000 0.520 5 A N 0.190 122.991 122.820 -0.032 0.000 2.115 5 A HA 0.195 4.516 4.320 0.002 0.000 0.211 5 A C 1.602 179.236 177.584 0.084 0.000 1.169 5 A CA 0.778 52.797 52.037 -0.029 0.000 0.787 5 A CB -0.250 18.701 19.000 -0.080 0.000 0.858 5 A HN 0.467 8.617 8.150 -0.000 0.000 0.474 6 D N -0.356 120.085 120.400 0.068 0.000 2.137 6 D HA -0.070 4.571 4.640 0.002 0.000 0.202 6 D C 1.956 178.313 176.300 0.096 0.000 0.970 6 D CA 1.200 55.246 54.000 0.077 0.000 0.837 6 D CB 0.021 40.849 40.800 0.047 0.000 0.981 6 D HN 0.417 8.787 8.370 -0.000 0.000 0.475 7 K N -0.062 120.395 120.400 0.095 0.000 2.063 7 K HA -0.204 4.117 4.320 0.002 0.000 0.208 7 K C 1.918 178.594 176.600 0.127 0.000 1.048 7 K CA 0.996 57.338 56.287 0.091 0.000 0.928 7 K CB -0.227 32.333 32.500 0.099 0.000 0.713 7 K HN 0.154 8.404 8.250 -0.000 0.000 0.442 8 F N 1.561 121.536 119.950 0.041 0.000 2.146 8 F HA -0.122 4.406 4.527 0.002 0.000 0.298 8 F C 1.816 177.665 175.800 0.082 0.000 1.096 8 F CA 1.549 59.615 58.000 0.109 0.000 1.275 8 F CB 0.060 39.080 39.000 0.033 0.000 1.008 8 F HN -0.079 8.221 8.300 -0.000 0.000 0.480 9 K N -0.068 120.471 120.400 0.232 0.000 2.097 9 K HA -0.173 4.148 4.320 0.002 0.000 0.205 9 K C 2.299 178.894 176.600 -0.008 0.000 1.050 9 K CA 1.359 57.715 56.287 0.114 0.000 0.938 9 K CB -0.210 32.381 32.500 0.151 0.000 0.718 9 K HN 0.222 8.472 8.250 -0.000 0.000 0.442 10 R N 1.036 121.528 120.500 -0.013 0.000 2.066 10 R HA -0.125 4.216 4.340 0.002 0.000 0.232 10 R C 2.057 178.276 176.300 -0.136 0.000 1.131 10 R CA 1.593 57.667 56.100 -0.043 0.000 0.955 10 R CB 0.087 30.373 30.300 -0.023 0.000 0.851 10 R HN 0.218 8.488 8.270 -0.000 0.000 0.432 11 Q N -1.343 118.295 119.800 -0.270 0.000 2.137 11 Q HA -0.070 4.271 4.340 0.002 0.000 0.198 11 Q C 1.049 176.372 176.000 -1.128 0.000 0.960 11 Q CA 0.931 56.367 55.803 -0.610 0.000 0.847 11 Q CB 0.364 28.733 28.738 -0.614 0.000 0.915 11 Q HN 0.597 8.867 8.270 -0.000 0.000 0.448 12 H N -1.821 116.844 119.070 -0.675 0.000 2.893 12 H HA 0.275 4.832 4.556 0.002 0.000 0.270 12 H C 0.015 175.034 175.328 -0.515 0.000 1.095 12 H CA -0.004 55.536 56.048 -0.846 0.000 1.186 12 H CB 0.862 29.986 29.762 -1.064 0.000 1.562 12 H HN 0.114 8.394 8.280 -0.000 0.000 0.536 13 M N 1.067 120.561 119.600 -0.176 0.000 2.364 13 M HA 0.232 4.714 4.480 0.002 0.000 0.334 13 M C -0.749 175.652 176.300 0.168 0.000 1.107 13 M CA -0.331 54.978 55.300 0.015 0.000 0.988 13 M CB 2.041 34.667 32.600 0.044 0.000 1.673 13 M HN -0.000 8.290 8.290 -0.000 0.000 0.441 14 D N 0.829 121.347 120.400 0.196 0.000 2.934 14 D HA 0.242 4.883 4.640 0.002 0.000 0.249 14 D C 0.513 176.988 176.300 0.292 0.000 1.293 14 D CA 0.078 54.230 54.000 0.253 0.000 0.812 14 D CB 0.852 41.861 40.800 0.348 0.000 1.439 14 D HN 0.540 8.910 8.370 -0.000 0.000 0.555 15 T N 0.375 115.036 114.554 0.178 0.000 2.665 15 T HA -0.189 4.162 4.350 0.002 0.000 0.268 15 T C 1.006 175.785 174.700 0.133 0.000 1.035 15 T CA 1.299 63.489 62.100 0.150 0.000 1.151 15 T CB 0.012 68.939 68.868 0.098 0.000 0.862 15 T HN 0.502 8.742 8.240 -0.000 0.000 0.438 16 E N 1.506 121.761 120.200 0.092 0.000 2.598 16 E HA 0.413 4.764 4.350 0.002 0.000 0.233 16 E C 0.380 176.976 176.600 -0.006 0.000 1.173 16 E CA -0.478 55.943 56.400 0.035 0.000 1.473 16 E CB 0.295 30.008 29.700 0.021 0.000 1.398 16 E HN 0.353 8.713 8.360 -0.000 0.000 0.431 17 G N 2.503 111.285 108.800 -0.030 0.000 2.504 17 G HA2 0.406 4.367 3.960 0.002 0.000 0.288 17 G HA3 0.406 4.367 3.960 0.002 0.000 0.288 17 G C -2.324 172.342 174.900 -0.390 0.000 1.182 17 G CA -1.253 43.754 45.100 -0.156 0.000 0.894 17 G HN 0.068 8.358 8.290 -0.000 0.000 0.521 18 P HA 0.146 4.566 4.420 -0.000 0.000 0.275 18 P C 0.502 177.530 177.300 -0.452 0.000 1.228 18 P CA -0.198 62.712 63.100 -0.317 0.000 0.786 18 P CB 1.873 33.455 31.700 -0.196 0.000 0.927 19 S N 0.932 116.466 115.700 -0.277 0.000 2.522 19 S HA -0.039 4.433 4.470 0.002 0.000 0.227 19 S C 0.935 175.439 174.600 -0.160 0.000 0.986 19 S CA 0.322 58.405 58.200 -0.196 0.000 0.929 19 S CB -0.384 62.757 63.200 -0.098 0.000 0.769 19 S HN 0.449 8.759 8.310 -0.000 0.000 0.529 20 K N 1.797 122.097 120.400 -0.166 0.000 2.432 20 K HA 0.338 4.660 4.320 0.002 0.000 0.226 20 K C -1.184 175.321 176.600 -0.158 0.000 1.057 20 K CA -0.193 56.020 56.287 -0.124 0.000 1.034 20 K CB 0.449 32.899 32.500 -0.083 0.000 1.561 20 K HN -0.091 8.159 8.250 -0.000 0.000 0.492 21 S N 1.868 117.443 115.700 -0.207 0.000 2.499 21 S HA 0.133 4.605 4.470 0.002 0.000 0.275 21 S C 0.032 174.575 174.600 -0.095 0.000 1.257 21 S CA -0.482 57.569 58.200 -0.249 0.000 1.050 21 S CB 0.736 63.639 63.200 -0.495 0.000 0.937 21 S HN 0.707 9.017 8.310 -0.000 0.000 0.490 22 S N 4.091 119.775 115.700 -0.026 0.000 2.593 22 S HA 0.226 4.697 4.470 0.002 0.000 0.269 22 S C -1.750 172.874 174.600 0.041 0.000 1.334 22 S CA -1.116 57.090 58.200 0.010 0.000 1.015 22 S CB 0.142 63.356 63.200 0.023 0.000 0.912 22 S HN 0.537 8.847 8.310 -0.000 0.000 0.541 23 P HA -0.024 4.396 4.420 -0.000 0.000 0.236 23 P C 0.470 177.815 177.300 0.075 0.000 1.172 23 P CA 0.856 63.987 63.100 0.053 0.000 0.759 23 P CB -0.538 31.184 31.700 0.037 0.000 0.843 24 T N -4.140 110.460 114.554 0.075 0.000 3.092 24 T HA 0.053 4.405 4.350 0.002 0.000 0.258 24 T C 1.275 176.021 174.700 0.078 0.000 1.031 24 T CA -0.342 61.800 62.100 0.068 0.000 0.925 24 T CB -0.658 68.233 68.868 0.038 0.000 1.036 24 T HN 0.002 8.242 8.240 -0.000 0.000 0.544 25 Y N 1.852 122.128 120.300 -0.040 0.000 2.089 25 Y HA -0.224 4.327 4.550 0.002 0.000 0.282 25 Y C 2.419 178.253 175.900 -0.110 0.000 1.139 25 Y CA 1.202 59.248 58.100 -0.090 0.000 1.123 25 Y CB -0.778 37.619 38.460 -0.104 0.000 0.980 25 Y HN 0.252 8.532 8.280 -0.000 0.000 0.493 26 c N 1.358 120.027 118.600 0.116 0.000 2.388 26 c HA -0.247 4.324 4.570 0.002 0.000 0.277 26 c C 2.558 176.604 174.090 -0.074 0.000 1.210 26 c CA 1.550 57.862 56.329 -0.028 0.000 1.743 26 c CB -1.491 41.069 42.510 0.082 0.000 2.047 26 c HN 0.659 8.889 8.230 -0.000 0.000 0.458 27 N N 0.192 118.951 118.700 0.100 0.000 2.192 27 N HA -0.219 4.523 4.740 0.002 0.000 0.188 27 N C 1.854 177.377 175.510 0.022 0.000 1.013 27 N CA 1.425 54.572 53.050 0.161 0.000 0.863 27 N CB -0.432 38.133 38.487 0.129 0.000 0.990 27 N HN 0.701 9.081 8.380 -0.000 0.000 0.430 28 Q N -0.180 119.574 119.800 -0.076 0.000 2.062 28 Q HA 0.052 4.393 4.340 0.002 0.000 0.196 28 Q C 1.980 177.847 176.000 -0.221 0.000 0.967 28 Q CA 0.730 56.452 55.803 -0.135 0.000 0.832 28 Q CB 0.205 28.851 28.738 -0.153 0.000 0.899 28 Q HN 0.221 8.491 8.270 -0.000 0.000 0.442 29 M N -0.433 118.926 119.600 -0.402 0.000 2.288 29 M HA -0.064 4.417 4.480 0.002 0.000 0.266 29 M C 2.021 178.174 176.300 -0.246 0.000 1.072 29 M CA 0.895 55.904 55.300 -0.486 0.000 1.132 29 M CB -0.359 31.602 32.600 -1.065 0.000 1.386 29 M HN 0.332 8.622 8.290 -0.000 0.000 0.432 30 M N -0.088 119.387 119.600 -0.208 0.000 2.159 30 M HA -0.193 4.289 4.480 0.002 0.000 0.263 30 M C 2.064 178.339 176.300 -0.043 0.000 1.063 30 M CA 1.499 56.714 55.300 -0.142 0.000 1.110 30 M CB -1.068 31.306 32.600 -0.377 0.000 1.374 30 M HN 0.249 8.539 8.290 -0.000 0.000 0.411 31 K N 0.014 120.400 120.400 -0.022 0.000 2.062 31 K HA -0.126 4.195 4.320 0.002 0.000 0.205 31 K C 2.221 178.810 176.600 -0.018 0.000 1.051 31 K CA 0.946 57.239 56.287 0.009 0.000 0.941 31 K CB 0.012 32.523 32.500 0.018 0.000 0.719 31 K HN 0.110 8.360 8.250 -0.000 0.000 0.440 32 R N 0.143 120.610 120.500 -0.055 0.000 2.096 32 R HA -0.086 4.255 4.340 0.002 0.000 0.235 32 R C 1.609 177.884 176.300 -0.042 0.000 1.127 32 R CA 1.302 57.368 56.100 -0.057 0.000 0.968 32 R CB 0.127 30.370 30.300 -0.095 0.000 0.861 32 R HN 0.238 8.508 8.270 -0.000 0.000 0.440 33 Q N -0.804 118.972 119.800 -0.041 0.000 2.444 33 Q HA 0.080 4.421 4.340 0.002 0.000 0.206 33 Q C 0.980 176.968 176.000 -0.021 0.000 0.948 33 Q CA 0.890 56.681 55.803 -0.021 0.000 0.946 33 Q CB 0.947 29.695 28.738 0.015 0.000 1.027 33 Q HN 0.660 8.930 8.270 -0.000 0.000 0.513 34 G N 0.534 109.327 108.800 -0.011 0.000 2.176 34 G HA2 -0.322 3.640 3.960 0.002 0.000 0.253 34 G HA3 -0.322 3.640 3.960 0.002 0.000 0.253 34 G C 0.656 175.559 174.900 0.006 0.000 0.979 34 G CA 0.507 45.608 45.100 0.001 0.000 0.641 34 G HN 0.358 8.649 8.290 -0.000 0.000 0.530 35 M N 1.041 120.637 119.600 -0.006 0.000 2.654 35 M HA 0.310 4.791 4.480 0.002 0.000 0.217 35 M C 1.852 178.193 176.300 0.068 0.000 1.183 35 M CA 1.274 56.574 55.300 -0.001 0.000 0.991 35 M CB 0.252 32.818 32.600 -0.058 0.000 1.749 35 M HN 0.127 8.417 8.290 -0.000 0.000 0.475 36 T N -1.407 113.201 114.554 0.091 0.000 2.975 36 T HA 0.168 4.519 4.350 0.002 0.000 0.261 36 T C 1.347 176.160 174.700 0.189 0.000 0.984 36 T CA -0.068 62.129 62.100 0.161 0.000 0.911 36 T CB 0.528 69.488 68.868 0.155 0.000 1.127 36 T HN 0.244 8.484 8.240 -0.000 0.000 0.514 37 K N 0.742 121.214 120.400 0.120 0.000 2.485 37 K HA -0.092 4.229 4.320 0.002 0.000 0.221 37 K C 2.108 178.796 176.600 0.148 0.000 0.715 37 K CA 1.251 57.611 56.287 0.122 0.000 0.906 37 K CB -0.773 31.764 32.500 0.061 0.000 0.426 37 K HN 0.265 8.515 8.250 -0.000 0.000 0.971 38 G N 0.002 108.823 108.800 0.036 0.000 2.537 38 G HA2 -0.185 3.776 3.960 0.002 0.000 0.220 38 G HA3 -0.185 3.776 3.960 0.002 0.000 0.220 38 G C 0.177 174.820 174.900 -0.429 0.000 1.111 38 G CA 1.348 46.405 45.100 -0.073 0.000 0.748 38 G HN 0.524 8.814 8.290 -0.000 0.000 0.564 39 S N -2.902 112.571 115.700 -0.378 0.000 2.643 39 S HA 0.321 4.792 4.470 0.002 0.000 0.266 39 S C -1.151 173.373 174.600 -0.127 0.000 1.130 39 S CA -0.982 56.884 58.200 -0.556 0.000 0.817 39 S CB 0.777 63.747 63.200 -0.383 0.000 1.107 39 S HN 0.217 8.527 8.310 -0.000 0.000 0.471 40 c N 2.055 120.626 118.600 -0.047 0.000 2.303 40 c HA 0.568 5.140 4.570 0.002 0.000 0.341 40 c C 0.723 174.881 174.090 0.113 0.000 1.244 40 c CA -0.526 55.865 56.329 0.103 0.000 1.765 40 c CB -0.641 41.903 42.510 0.056 0.000 2.379 40 c HN 0.867 9.097 8.230 -0.000 0.000 0.530 41 K N 3.883 124.385 120.400 0.171 0.000 2.472 41 K HA 0.036 4.358 4.320 0.002 0.000 0.280 41 K C -1.496 175.231 176.600 0.212 0.000 1.028 41 K CA -0.619 55.745 56.287 0.128 0.000 1.045 41 K CB 0.729 33.267 32.500 0.064 0.000 0.902 41 K HN 0.400 8.650 8.250 -0.000 0.000 0.478 42 P HA -0.138 4.282 4.420 -0.000 0.000 0.215 42 P C -0.608 176.787 177.300 0.158 0.000 1.157 42 P CA 0.762 63.938 63.100 0.126 0.000 0.863 42 P CB 0.337 32.077 31.700 0.067 0.000 0.787 43 V N -1.309 118.668 119.914 0.106 0.000 2.808 43 V HA 0.519 4.641 4.120 0.002 0.000 0.308 43 V C -0.703 175.394 176.094 0.004 0.000 1.099 43 V CA -0.646 61.700 62.300 0.076 0.000 0.920 43 V CB 1.987 33.852 31.823 0.068 0.000 1.014 43 V HN -0.042 8.148 8.190 -0.000 0.000 0.425 44 N N 0.915 119.578 118.700 -0.062 0.000 2.484 44 N HA 0.755 5.497 4.740 0.002 0.000 0.269 44 N C -1.395 173.955 175.510 -0.266 0.000 1.237 44 N CA -0.275 52.648 53.050 -0.213 0.000 0.838 44 N CB 2.623 40.907 38.487 -0.338 0.000 1.593 44 N HN 0.730 9.110 8.380 -0.000 0.000 0.485 45 T N 1.306 115.565 114.554 -0.493 0.000 2.912 45 T HA 0.542 4.894 4.350 0.002 0.000 0.299 45 T C -1.373 172.913 174.700 -0.691 0.000 1.052 45 T CA -0.314 61.490 62.100 -0.493 0.000 0.996 45 T CB 0.543 68.964 68.868 -0.746 0.000 1.070 45 T HN 0.263 8.503 8.240 -0.000 0.000 0.465 46 F N 1.029 120.807 119.950 -0.287 0.000 2.508 46 F HA 0.618 5.146 4.527 0.002 0.000 0.325 46 F C -0.116 175.442 175.800 -0.403 0.000 1.090 46 F CA -1.018 56.804 58.000 -0.297 0.000 0.945 46 F CB 1.792 40.694 39.000 -0.162 0.000 1.156 46 F HN 0.186 8.486 8.300 -0.000 0.000 0.463 47 V N 3.447 123.266 119.914 -0.159 0.000 2.293 47 V HA 0.172 4.293 4.120 0.002 0.000 0.275 47 V C -0.174 175.847 176.094 -0.123 0.000 1.021 47 V CA -0.823 61.398 62.300 -0.131 0.000 0.815 47 V CB 0.364 32.213 31.823 0.043 0.000 1.025 47 V HN 0.619 8.809 8.190 -0.000 0.000 0.448 48 H N 3.204 122.328 119.070 0.091 0.000 3.319 48 H HA 0.422 4.979 4.556 0.002 0.000 0.213 48 H C 0.170 175.530 175.328 0.053 0.000 1.782 48 H CA 0.070 56.154 56.048 0.060 0.000 1.339 48 H CB -0.040 29.733 29.762 0.018 0.000 1.651 48 H HN 0.627 8.907 8.280 -0.000 0.000 0.622 49 E N 0.743 121.019 120.200 0.126 0.000 2.408 49 E HA 0.404 4.755 4.350 0.002 0.000 0.275 49 E C -2.710 173.945 176.600 0.090 0.000 0.935 49 E CA -2.427 54.032 56.400 0.098 0.000 0.775 49 E CB 1.991 31.741 29.700 0.082 0.000 1.277 49 E HN 0.021 8.381 8.360 -0.000 0.000 0.455 50 P HA -0.018 4.402 4.420 -0.000 0.000 0.267 50 P C 0.339 177.681 177.300 0.071 0.000 1.200 50 P CA -0.126 63.013 63.100 0.066 0.000 0.772 50 P CB 0.526 32.256 31.700 0.050 0.000 0.855 51 L N 3.741 125.007 121.223 0.073 0.000 2.046 51 L HA -0.207 4.134 4.340 0.002 0.000 0.208 51 L C 1.815 178.717 176.870 0.054 0.000 1.077 51 L CA 2.042 56.930 54.840 0.079 0.000 0.747 51 L CB -1.139 40.965 42.059 0.075 0.000 0.896 51 L HN 0.324 8.554 8.230 -0.000 0.000 0.432 52 E N -0.139 120.085 120.200 0.040 0.000 2.114 52 E HA -0.261 4.090 4.350 0.002 0.000 0.199 52 E C 1.830 178.445 176.600 0.024 0.000 1.008 52 E CA 1.817 58.233 56.400 0.026 0.000 0.810 52 E CB -0.315 29.399 29.700 0.023 0.000 0.739 52 E HN 0.545 8.905 8.360 -0.000 0.000 0.456 53 D N -0.697 119.724 120.400 0.034 0.000 2.178 53 D HA -0.081 4.560 4.640 0.002 0.000 0.202 53 D C 1.813 178.134 176.300 0.035 0.000 0.974 53 D CA 0.566 54.586 54.000 0.033 0.000 0.841 53 D CB -0.035 40.790 40.800 0.041 0.000 0.953 53 D HN 0.051 8.421 8.370 -0.000 0.000 0.478 54 V N 0.491 120.436 119.914 0.051 0.000 2.407 54 V HA -0.171 3.950 4.120 0.002 0.000 0.245 54 V C 2.318 178.414 176.094 0.002 0.000 1.041 54 V CA 1.262 63.599 62.300 0.061 0.000 1.040 54 V CB -0.447 31.460 31.823 0.140 0.000 0.671 54 V HN 0.147 8.337 8.190 -0.000 0.000 0.455 55 Q N 0.123 119.916 119.800 -0.011 0.000 2.181 55 Q HA -0.191 4.151 4.340 0.002 0.000 0.205 55 Q C 2.344 178.301 176.000 -0.072 0.000 0.980 55 Q CA 1.705 57.471 55.803 -0.062 0.000 0.862 55 Q CB -0.406 28.308 28.738 -0.040 0.000 0.905 55 Q HN 0.672 8.942 8.270 -0.000 0.000 0.429 56 A N 0.867 123.664 122.820 -0.038 0.000 2.019 56 A HA -0.150 4.171 4.320 0.002 0.000 0.219 56 A C 1.949 179.497 177.584 -0.060 0.000 1.164 56 A CA 0.885 52.900 52.037 -0.036 0.000 0.644 56 A CB -0.593 18.400 19.000 -0.011 0.000 0.805 56 A HN 0.335 8.485 8.150 -0.000 0.000 0.449 57 I N -0.422 120.110 120.570 -0.064 0.000 2.423 57 I HA -0.304 3.868 4.170 0.002 0.000 0.254 57 I C 1.697 177.700 176.117 -0.189 0.000 1.151 57 I CA 0.702 61.960 61.300 -0.071 0.000 1.421 57 I CB -0.531 37.444 38.000 -0.042 0.000 1.079 57 I HN 0.327 8.537 8.210 -0.000 0.000 0.431 58 c N 0.435 118.863 118.600 -0.287 0.000 2.485 58 c HA -0.030 4.541 4.570 0.002 0.000 0.283 58 c C 2.426 176.240 174.090 -0.460 0.000 1.478 58 c CA 0.698 56.691 56.329 -0.560 0.000 1.741 58 c CB -1.594 40.659 42.510 -0.428 0.000 1.675 58 c HN 0.463 8.693 8.230 -0.000 0.000 0.573 59 S N -0.799 114.768 115.700 -0.221 0.000 2.540 59 S HA 0.066 4.537 4.470 0.002 0.000 0.222 59 S C 0.709 175.302 174.600 -0.011 0.000 1.008 59 S CA -0.119 58.033 58.200 -0.080 0.000 0.939 59 S CB 0.150 63.331 63.200 -0.032 0.000 0.865 59 S HN 0.634 8.944 8.310 -0.000 0.000 0.499 60 Q N 1.299 121.098 119.800 -0.002 0.000 2.414 60 Q HA 0.367 4.708 4.340 0.002 0.000 0.206 60 Q C 0.775 176.886 176.000 0.185 0.000 1.058 60 Q CA -0.255 55.595 55.803 0.077 0.000 1.025 60 Q CB -0.353 28.424 28.738 0.065 0.000 1.196 60 Q HN 0.294 8.564 8.270 -0.000 0.000 0.586 61 G N 0.823 109.693 108.800 0.116 0.000 2.321 61 G HA2 0.119 4.080 3.960 0.002 0.000 0.237 61 G HA3 0.119 4.080 3.960 0.002 0.000 0.237 61 G C -0.151 174.803 174.900 0.091 0.000 1.282 61 G CA -0.152 45.002 45.100 0.090 0.000 0.886 61 G HN 0.520 8.810 8.290 -0.000 0.000 0.528 62 Q N 0.263 120.066 119.800 0.005 0.000 2.243 62 Q HA 0.543 4.884 4.340 0.002 0.000 0.252 62 Q C -0.321 175.589 176.000 -0.150 0.000 0.909 62 Q CA -0.809 54.870 55.803 -0.206 0.000 0.922 62 Q CB 1.858 30.440 28.738 -0.261 0.000 1.215 62 Q HN 0.695 8.965 8.270 -0.000 0.000 0.427 63 V N -0.138 119.666 119.914 -0.184 0.000 2.960 63 V HA 0.704 4.825 4.120 0.002 0.000 0.315 63 V C -0.017 176.002 176.094 -0.125 0.000 1.087 63 V CA -0.839 61.389 62.300 -0.120 0.000 0.982 63 V CB 1.531 33.297 31.823 -0.095 0.000 1.039 63 V HN 0.948 9.138 8.190 -0.000 0.000 0.437 64 T N 0.575 115.077 114.554 -0.087 0.000 2.766 64 T HA 0.365 4.716 4.350 0.002 0.000 0.295 64 T C -0.003 174.656 174.700 -0.069 0.000 1.024 64 T CA -0.127 61.929 62.100 -0.073 0.000 1.018 64 T CB 1.135 69.972 68.868 -0.052 0.000 1.002 64 T HN 0.929 9.169 8.240 -0.000 0.000 0.532 65 c N 0.628 119.194 118.600 -0.057 0.000 2.349 65 c HA 0.365 4.937 4.570 0.002 0.000 0.361 65 c C 2.110 176.175 174.090 -0.041 0.000 1.189 65 c CA -0.694 55.605 56.329 -0.051 0.000 2.155 65 c CB 0.899 43.382 42.510 -0.045 0.000 2.336 65 c HN 0.944 9.174 8.230 -0.000 0.000 0.540 66 K N 1.120 121.496 120.400 -0.039 0.000 2.147 66 K HA -0.140 4.181 4.320 0.002 0.000 0.205 66 K C 1.080 177.662 176.600 -0.030 0.000 1.049 66 K CA 1.911 58.179 56.287 -0.030 0.000 0.936 66 K CB -0.156 32.329 32.500 -0.025 0.000 0.722 66 K HN 0.747 8.997 8.250 -0.000 0.000 0.446 67 N N -0.706 117.972 118.700 -0.036 0.000 2.383 67 N HA 0.028 4.769 4.740 0.002 0.000 0.192 67 N C 0.795 176.288 175.510 -0.029 0.000 1.141 67 N CA 0.736 53.765 53.050 -0.035 0.000 0.851 67 N CB 0.613 39.072 38.487 -0.048 0.000 0.976 67 N HN 0.179 8.559 8.380 -0.000 0.000 0.465 68 G N -0.429 108.354 108.800 -0.028 0.000 2.159 68 G HA2 -0.335 3.627 3.960 0.002 0.000 0.256 68 G HA3 -0.335 3.627 3.960 0.002 0.000 0.256 68 G C 0.073 174.958 174.900 -0.025 0.000 0.977 68 G CA 0.023 45.108 45.100 -0.025 0.000 0.652 68 G HN 0.455 8.745 8.290 -0.000 0.000 0.531 69 R N -0.560 119.925 120.500 -0.026 0.000 2.577 69 R HA 0.379 4.720 4.340 0.002 0.000 0.269 69 R C 1.262 177.546 176.300 -0.027 0.000 1.084 69 R CA -0.007 56.082 56.100 -0.019 0.000 1.163 69 R CB 0.278 30.573 30.300 -0.008 0.000 1.100 69 R HN 0.235 8.505 8.270 -0.000 0.000 0.547 70 N N 0.549 119.239 118.700 -0.017 0.000 2.463 70 N HA -0.094 4.647 4.740 0.002 0.000 0.181 70 N C 0.324 175.810 175.510 -0.040 0.000 1.078 70 N CA 0.132 53.165 53.050 -0.028 0.000 0.902 70 N CB 0.197 38.680 38.487 -0.008 0.000 0.970 70 N HN 0.456 8.836 8.380 -0.000 0.000 0.451 71 N N 0.016 118.714 118.700 -0.004 0.000 2.313 71 N HA 0.030 4.771 4.740 0.002 0.000 0.207 71 N C -0.618 174.856 175.510 -0.060 0.000 1.141 71 N CA -0.164 52.911 53.050 0.041 0.000 0.830 71 N CB -0.667 37.909 38.487 0.148 0.000 1.008 71 N HN 0.069 8.449 8.380 -0.000 0.000 0.481 72 c N 0.518 119.008 118.600 -0.182 0.000 2.398 72 c HA 0.530 5.101 4.570 0.002 0.000 0.364 72 c C -0.095 173.747 174.090 -0.413 0.000 1.219 72 c CA -0.557 55.672 56.329 -0.167 0.000 2.312 72 c CB -0.344 42.107 42.510 -0.099 0.000 2.428 72 c HN 0.461 8.691 8.230 -0.000 0.000 0.564 73 H N -0.238 118.797 119.070 -0.057 0.000 2.856 73 H HA 0.413 4.970 4.556 0.002 0.000 0.355 73 H C -0.529 174.763 175.328 -0.061 0.000 1.079 73 H CA -0.411 55.611 56.048 -0.044 0.000 1.240 73 H CB 1.096 30.838 29.762 -0.033 0.000 1.701 73 H HN 0.554 8.834 8.280 -0.000 0.000 0.527 74 K N 2.397 122.822 120.400 0.041 0.000 2.227 74 K HA 0.307 4.628 4.320 0.002 0.000 0.280 74 K C -0.127 176.491 176.600 0.030 0.000 1.041 74 K CA -0.563 55.722 56.287 -0.003 0.000 0.905 74 K CB 0.718 33.186 32.500 -0.054 0.000 1.068 74 K HN 0.793 9.043 8.250 -0.000 0.000 0.470 75 S N 2.216 117.949 115.700 0.054 0.000 2.568 75 S HA -0.016 4.455 4.470 0.002 0.000 0.282 75 S C 0.699 175.393 174.600 0.158 0.000 1.338 75 S CA -0.255 58.008 58.200 0.104 0.000 1.045 75 S CB 1.049 64.323 63.200 0.124 0.000 0.873 75 S HN 0.635 8.945 8.310 -0.000 0.000 0.516 76 S N 0.652 116.433 115.700 0.134 0.000 2.577 76 S HA 0.350 4.821 4.470 0.002 0.000 0.219 76 S C 0.415 175.131 174.600 0.194 0.000 0.962 76 S CA -0.226 58.056 58.200 0.136 0.000 0.921 76 S CB -0.313 62.930 63.200 0.072 0.000 0.789 76 S HN 0.791 9.101 8.310 -0.000 0.000 0.497 77 S N 1.315 117.132 115.700 0.195 0.000 2.638 77 S HA 0.590 5.062 4.470 0.002 0.000 0.274 77 S C -1.001 173.513 174.600 -0.142 0.000 1.157 77 S CA -0.618 57.610 58.200 0.047 0.000 0.826 77 S CB 1.325 64.541 63.200 0.026 0.000 1.139 77 S HN 0.360 8.670 8.310 -0.000 0.000 0.474 78 T N 2.369 116.767 114.554 -0.261 0.000 2.771 78 T HA 0.621 4.973 4.350 0.002 0.000 0.291 78 T C -0.450 174.188 174.700 -0.103 0.000 0.954 78 T CA -0.513 61.409 62.100 -0.295 0.000 1.045 78 T CB 0.398 69.094 68.868 -0.287 0.000 0.917 78 T HN 0.304 8.544 8.240 -0.000 0.000 0.484 79 L N 2.686 123.877 121.223 -0.052 0.000 2.360 79 L HA 0.451 4.792 4.340 0.002 0.000 0.271 79 L C 0.839 177.723 176.870 0.024 0.000 1.057 79 L CA -0.618 54.228 54.840 0.011 0.000 0.803 79 L CB 0.947 43.036 42.059 0.050 0.000 1.207 79 L HN 0.576 8.806 8.230 -0.000 0.000 0.445 80 R N 3.332 123.861 120.500 0.048 0.000 2.272 80 R HA 0.427 4.768 4.340 0.002 0.000 0.334 80 R C -0.578 175.758 176.300 0.060 0.000 1.117 80 R CA -0.088 56.058 56.100 0.075 0.000 0.966 80 R CB -0.324 30.050 30.300 0.124 0.000 1.049 80 R HN 0.517 8.787 8.270 -0.000 0.000 0.477 81 I N -1.925 118.671 120.570 0.044 0.000 3.023 81 I HA 0.642 4.814 4.170 0.002 0.000 0.312 81 I C -0.407 175.721 176.117 0.019 0.000 1.056 81 I CA -0.791 60.504 61.300 -0.008 0.000 1.033 81 I CB 2.585 40.617 38.000 0.054 0.000 1.233 81 I HN 0.131 8.341 8.210 -0.000 0.000 0.462 82 T N 1.554 116.109 114.554 0.002 0.000 2.937 82 T HA 0.371 4.723 4.350 0.002 0.000 0.297 82 T C -1.286 173.469 174.700 0.092 0.000 0.991 82 T CA -0.535 61.601 62.100 0.061 0.000 0.990 82 T CB 1.072 69.992 68.868 0.086 0.000 0.991 82 T HN 0.531 8.771 8.240 -0.000 0.000 0.440 83 D N 1.654 122.100 120.400 0.076 0.000 2.168 83 D HA 0.454 5.095 4.640 0.002 0.000 0.246 83 D C -0.544 175.819 176.300 0.104 0.000 1.050 83 D CA -0.300 53.743 54.000 0.072 0.000 0.857 83 D CB 1.477 42.314 40.800 0.063 0.000 1.169 83 D HN 0.484 8.854 8.370 -0.000 0.000 0.453 84 c N 2.509 121.165 118.600 0.092 0.000 2.316 84 c HA 0.508 5.079 4.570 0.002 0.000 0.324 84 c C -0.032 174.150 174.090 0.153 0.000 1.226 84 c CA -0.943 55.444 56.329 0.097 0.000 1.450 84 c CB -0.109 42.380 42.510 -0.035 0.000 2.123 84 c HN 0.541 8.771 8.230 -0.000 0.000 0.454 85 R N 3.267 123.917 120.500 0.251 0.000 2.513 85 R HA 0.691 5.033 4.340 0.002 0.000 0.301 85 R C -0.815 175.645 176.300 0.267 0.000 0.968 85 R CA -0.721 55.534 56.100 0.258 0.000 0.872 85 R CB 0.934 31.317 30.300 0.139 0.000 1.177 85 R HN 0.581 8.851 8.270 -0.000 0.000 0.444 86 L N 2.278 123.619 121.223 0.196 0.000 2.517 86 L HA -0.009 4.332 4.340 0.002 0.000 0.294 86 L C 0.404 177.242 176.870 -0.052 0.000 1.264 86 L CA 0.858 55.635 54.840 -0.105 0.000 0.839 86 L CB 0.389 42.362 42.059 -0.142 0.000 1.098 86 L HN 0.682 8.912 8.230 -0.000 0.000 0.525 87 K N 0.325 120.661 120.400 -0.106 0.000 2.118 87 K HA 0.253 4.574 4.320 0.002 0.000 0.254 87 K C 0.935 177.508 176.600 -0.045 0.000 0.961 87 K CA 0.037 56.295 56.287 -0.048 0.000 0.876 87 K CB 1.599 34.075 32.500 -0.041 0.000 1.077 87 K HN 0.690 8.940 8.250 -0.000 0.000 0.440 88 G N 0.515 109.302 108.800 -0.021 0.000 2.469 88 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 88 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 88 G C 1.420 176.307 174.900 -0.021 0.000 1.150 88 G CA 1.559 46.649 45.100 -0.017 0.000 0.763 88 G HN 0.703 8.993 8.290 -0.000 0.000 0.561 89 S N 0.665 116.351 115.700 -0.024 0.000 2.351 89 S HA -0.067 4.404 4.470 0.002 0.000 0.220 89 S C 1.469 176.051 174.600 -0.031 0.000 1.035 89 S CA 0.995 59.181 58.200 -0.024 0.000 1.031 89 S CB -0.870 62.317 63.200 -0.023 0.000 0.928 89 S HN 0.261 8.571 8.310 -0.000 0.000 0.433 90 S N 2.409 118.078 115.700 -0.052 0.000 4.039 90 S HA -0.046 4.426 4.470 0.002 0.000 0.484 90 S C -0.247 174.336 174.600 -0.027 0.000 1.094 90 S CA 0.706 58.868 58.200 -0.063 0.000 0.867 90 S CB -0.306 62.823 63.200 -0.118 0.000 0.695 90 S HN 0.549 8.859 8.310 -0.000 0.000 0.468 91 K N 2.766 123.158 120.400 -0.014 0.000 2.656 91 K HA 0.166 4.487 4.320 0.002 0.000 0.241 91 K C -0.780 175.838 176.600 0.030 0.000 0.967 91 K CA -0.633 55.664 56.287 0.017 0.000 0.946 91 K CB 1.188 33.688 32.500 0.001 0.000 1.164 91 K HN 0.591 8.841 8.250 -0.000 0.000 0.459 92 Y N 5.028 125.307 120.300 -0.035 0.000 2.904 92 Y HA -0.061 4.490 4.550 0.002 0.000 0.336 92 Y C -1.195 174.696 175.900 -0.016 0.000 1.263 92 Y CA -0.733 57.353 58.100 -0.024 0.000 1.547 92 Y CB 0.587 39.037 38.460 -0.016 0.000 1.272 92 Y HN 0.518 8.798 8.280 -0.000 0.000 0.596 93 P HA 0.065 4.485 4.420 -0.000 0.000 0.255 93 P C -1.231 175.928 177.300 -0.235 0.000 1.427 93 P CA 0.297 62.909 63.100 -0.813 0.000 0.863 93 P CB -0.232 30.964 31.700 -0.840 0.000 1.444 94 N N 0.226 118.851 118.700 -0.126 0.000 2.801 94 N HA 0.167 4.909 4.740 0.002 0.000 0.235 94 N C -0.585 174.898 175.510 -0.044 0.000 1.069 94 N CA -0.376 52.635 53.050 -0.065 0.000 0.946 94 N CB 0.097 38.548 38.487 -0.060 0.000 1.212 94 N HN 0.085 8.465 8.380 -0.000 0.000 0.509 95 c N 1.047 119.631 118.600 -0.026 0.000 2.482 95 c HA 0.279 4.850 4.570 0.002 0.000 0.378 95 c C 0.357 174.319 174.090 -0.214 0.000 1.284 95 c CA -0.668 55.585 56.329 -0.128 0.000 1.826 95 c CB -0.528 41.962 42.510 -0.033 0.000 2.473 95 c HN 0.556 8.786 8.230 -0.000 0.000 0.562 96 D N 1.817 122.012 120.400 -0.342 0.000 2.481 96 D HA 0.445 5.086 4.640 0.002 0.000 0.246 96 D C -1.025 175.078 176.300 -0.329 0.000 1.109 96 D CA -0.143 53.722 54.000 -0.224 0.000 0.845 96 D CB 0.702 41.439 40.800 -0.105 0.000 1.160 96 D HN 0.520 8.890 8.370 -0.000 0.000 0.534 97 Y N 0.342 120.663 120.300 0.034 0.000 2.528 97 Y HA 0.434 4.986 4.550 0.002 0.000 0.335 97 Y C 0.858 176.785 175.900 0.046 0.000 1.093 97 Y CA -0.883 57.243 58.100 0.044 0.000 1.134 97 Y CB 1.637 40.130 38.460 0.057 0.000 1.253 97 Y HN 0.060 8.340 8.280 -0.000 0.000 0.478 98 T N -0.221 114.471 114.554 0.229 0.000 2.758 98 T HA 0.327 4.678 4.350 0.002 0.000 0.285 98 T C -0.358 174.431 174.700 0.147 0.000 0.981 98 T CA -0.933 61.254 62.100 0.144 0.000 0.965 98 T CB 0.750 69.679 68.868 0.102 0.000 0.927 98 T HN 0.510 8.750 8.240 -0.000 0.000 0.448 99 T N 3.883 118.509 114.554 0.121 0.000 2.727 99 T HA 0.383 4.734 4.350 0.002 0.000 0.298 99 T C 0.144 174.883 174.700 0.064 0.000 0.942 99 T CA -0.267 61.897 62.100 0.107 0.000 0.997 99 T CB 0.273 69.206 68.868 0.108 0.000 0.917 99 T HN 0.596 8.836 8.240 -0.000 0.000 0.487 100 T N 4.432 119.024 114.554 0.062 0.000 2.779 100 T HA 0.324 4.675 4.350 0.002 0.000 0.280 100 T C -0.262 174.455 174.700 0.027 0.000 0.987 100 T CA -0.794 61.331 62.100 0.042 0.000 0.966 100 T CB 1.140 70.039 68.868 0.051 0.000 0.933 100 T HN 0.431 8.671 8.240 -0.000 0.000 0.442 101 D N 1.451 121.857 120.400 0.010 0.000 2.229 101 D HA 0.693 5.334 4.640 0.002 0.000 0.249 101 D C 0.009 176.320 176.300 0.018 0.000 1.027 101 D CA 0.005 54.008 54.000 0.005 0.000 0.923 101 D CB 2.037 42.824 40.800 -0.022 0.000 1.174 101 D HN 0.522 8.892 8.370 -0.000 0.000 0.443 102 S N 0.693 116.408 115.700 0.026 0.000 2.694 102 S HA 0.344 4.816 4.470 0.002 0.000 0.273 102 S C -2.050 172.568 174.600 0.029 0.000 1.180 102 S CA -0.606 57.611 58.200 0.028 0.000 0.864 102 S CB 1.339 64.562 63.200 0.039 0.000 1.198 102 S HN 0.417 8.727 8.310 -0.000 0.000 0.499 103 Q N 1.356 121.169 119.800 0.021 0.000 3.068 103 Q HA 0.368 4.709 4.340 0.002 0.000 0.209 103 Q C -1.862 174.128 176.000 -0.018 0.000 0.802 103 Q CA -0.297 55.509 55.803 0.004 0.000 0.848 103 Q CB 0.585 29.319 28.738 -0.007 0.000 1.459 103 Q HN 0.634 8.904 8.270 -0.000 0.000 0.455 104 K N 1.076 121.472 120.400 -0.006 0.000 2.409 104 K HA 0.542 4.863 4.320 0.002 0.000 0.252 104 K C -0.678 175.903 176.600 -0.033 0.000 1.036 104 K CA -1.115 55.166 56.287 -0.009 0.000 0.871 104 K CB 1.496 34.037 32.500 0.069 0.000 1.374 104 K HN 0.412 8.662 8.250 -0.000 0.000 0.459 105 H N 1.028 120.114 119.070 0.027 0.000 2.562 105 H HA 0.239 4.797 4.556 0.002 0.000 0.352 105 H C -0.029 175.294 175.328 -0.009 0.000 1.125 105 H CA -0.220 55.835 56.048 0.011 0.000 1.379 105 H CB 1.011 30.773 29.762 -0.001 0.000 1.464 105 H HN 0.504 8.784 8.280 -0.000 0.000 0.563 106 I N 0.242 120.864 120.570 0.086 0.000 2.493 106 I HA 0.463 4.635 4.170 0.002 0.000 0.298 106 I C -0.734 175.290 176.117 -0.155 0.000 0.998 106 I CA -0.887 60.362 61.300 -0.085 0.000 1.137 106 I CB 1.457 39.410 38.000 -0.078 0.000 1.310 106 I HN 0.356 8.566 8.210 -0.000 0.000 0.445 107 I N 7.126 127.517 120.570 -0.299 0.000 2.354 107 I HA 0.409 4.581 4.170 0.002 0.000 0.286 107 I C 0.030 175.960 176.117 -0.312 0.000 1.007 107 I CA -0.605 60.565 61.300 -0.217 0.000 1.167 107 I CB 1.311 39.215 38.000 -0.160 0.000 1.320 107 I HN 0.608 8.818 8.210 -0.000 0.000 0.458 108 I N 2.917 123.375 120.570 -0.187 0.000 2.982 108 I HA 0.933 5.104 4.170 0.002 0.000 0.312 108 I C -0.200 175.868 176.117 -0.082 0.000 1.041 108 I CA -0.849 60.356 61.300 -0.159 0.000 1.053 108 I CB 1.994 39.919 38.000 -0.125 0.000 1.248 108 I HN 0.490 8.700 8.210 -0.000 0.000 0.471 109 A N 2.663 125.438 122.820 -0.075 0.000 2.304 109 A HA 0.703 5.024 4.320 0.002 0.000 0.314 109 A C -0.557 176.930 177.584 -0.161 0.000 1.187 109 A CA -0.483 51.537 52.037 -0.028 0.000 0.810 109 A CB 0.465 19.529 19.000 0.107 0.000 1.183 109 A HN 0.857 9.007 8.150 -0.000 0.000 0.487 110 c N 1.111 119.588 118.600 -0.206 0.000 2.407 110 c HA 0.958 5.530 4.570 0.002 0.000 0.366 110 c C 0.198 174.021 174.090 -0.445 0.000 1.213 110 c CA -0.195 55.829 56.329 -0.509 0.000 2.011 110 c CB 1.317 43.272 42.510 -0.925 0.000 2.306 110 c HN 1.026 9.256 8.230 -0.000 0.000 0.527 111 D N -2.070 118.046 120.400 -0.474 0.000 2.764 111 D HA 0.521 5.162 4.640 0.002 0.000 0.293 111 D C -0.239 176.082 176.300 0.035 0.000 1.287 111 D CA 1.162 55.119 54.000 -0.071 0.000 0.768 111 D CB 1.177 41.977 40.800 -0.001 0.000 1.288 111 D HN 1.342 9.712 8.370 -0.000 0.000 0.426 112 G N 0.964 109.860 108.800 0.161 0.000 2.698 112 G HA2 0.037 3.999 3.960 0.002 0.000 0.225 112 G HA3 0.037 3.999 3.960 0.002 0.000 0.225 112 G C -1.015 173.983 174.900 0.164 0.000 1.345 112 G CA -0.155 45.014 45.100 0.115 0.000 0.871 112 G HN 0.729 9.019 8.290 -0.000 0.000 0.540 113 N N 0.885 119.637 118.700 0.086 0.000 2.655 113 N HA 0.330 5.071 4.740 0.002 0.000 0.277 113 N C -2.380 173.152 175.510 0.038 0.000 1.177 113 N CA -0.671 52.419 53.050 0.067 0.000 0.882 113 N CB 1.405 39.912 38.487 0.034 0.000 1.481 113 N HN 0.739 9.119 8.380 -0.000 0.000 0.547 114 P HA -0.008 4.412 4.420 -0.000 0.000 0.261 114 P C -0.560 176.795 177.300 0.091 0.000 1.183 114 P CA 0.058 63.189 63.100 0.052 0.000 0.761 114 P CB 0.186 31.901 31.700 0.025 0.000 0.785 115 Y N 4.387 124.658 120.300 -0.049 0.000 2.733 115 Y HA 0.151 4.702 4.550 0.002 0.000 0.359 115 Y C 0.541 176.385 175.900 -0.093 0.000 1.242 115 Y CA -0.420 57.642 58.100 -0.065 0.000 1.715 115 Y CB -0.560 37.862 38.460 -0.064 0.000 1.365 115 Y HN 0.224 8.504 8.280 -0.000 0.000 0.488 116 V N 4.337 124.136 119.914 -0.192 0.000 2.919 116 V HA 0.723 4.844 4.120 0.002 0.000 0.316 116 V C -2.703 173.145 176.094 -0.410 0.000 1.077 116 V CA -3.366 58.781 62.300 -0.254 0.000 0.977 116 V CB 1.801 33.532 31.823 -0.153 0.000 1.039 116 V HN 0.392 8.582 8.190 -0.000 0.000 0.441 117 P HA 0.231 4.651 4.420 -0.000 0.000 0.267 117 P C 0.472 177.286 177.300 -0.809 0.000 1.200 117 P CA 0.476 63.146 63.100 -0.716 0.000 0.772 117 P CB 0.868 32.009 31.700 -0.932 0.000 0.855 118 V N -1.021 118.408 119.914 -0.808 0.000 3.332 118 V HA 0.359 4.480 4.120 0.002 0.000 0.263 118 V C -0.206 175.409 176.094 -0.799 0.000 1.562 118 V CA 0.230 62.070 62.300 -0.767 0.000 1.040 118 V CB -0.686 30.708 31.823 -0.715 0.000 0.857 118 V HN 0.520 8.710 8.190 -0.000 0.000 0.428 119 H N -0.638 118.388 119.070 -0.073 0.000 3.046 119 H HA 0.617 5.174 4.556 0.002 0.000 0.363 119 H C -1.819 173.607 175.328 0.163 0.000 1.203 119 H CA -0.462 55.675 56.048 0.148 0.000 1.169 119 H CB 2.100 31.899 29.762 0.063 0.000 1.851 119 H HN 0.166 8.446 8.280 -0.000 0.000 0.546 120 F N 1.937 121.939 119.950 0.086 0.000 2.371 120 F HA 0.184 4.712 4.527 0.002 0.000 0.363 120 F C 0.496 176.273 175.800 -0.038 0.000 1.122 120 F CA -0.171 57.784 58.000 -0.075 0.000 1.129 120 F CB 0.701 39.367 39.000 -0.557 0.000 1.173 120 F HN 0.654 8.954 8.300 -0.000 0.000 0.489 121 D N 3.469 123.736 120.400 -0.220 0.000 2.146 121 D HA 0.313 4.955 4.640 0.002 0.000 0.209 121 D C 0.035 176.267 176.300 -0.112 0.000 0.973 121 D CA 1.370 55.299 54.000 -0.118 0.000 0.860 121 D CB 0.389 41.119 40.800 -0.116 0.000 1.015 121 D HN 0.566 8.936 8.370 -0.000 0.000 0.465 122 A N -1.523 121.127 122.820 -0.283 0.000 2.536 122 A HA 0.681 5.002 4.320 0.002 0.000 0.293 122 A C -1.363 176.134 177.584 -0.144 0.000 1.119 122 A CA -0.592 51.377 52.037 -0.114 0.000 0.654 122 A CB 1.379 20.347 19.000 -0.052 0.000 1.291 122 A HN -0.063 8.087 8.150 -0.000 0.000 0.439 123 S N -0.205 115.515 115.700 0.033 0.000 2.605 123 S HA 0.670 5.141 4.470 0.002 0.000 0.308 123 S C -0.232 174.409 174.600 0.069 0.000 1.113 123 S CA -0.117 58.133 58.200 0.083 0.000 1.049 123 S CB 1.202 64.503 63.200 0.168 0.000 1.001 123 S HN 1.765 10.075 8.310 -0.000 0.000 0.480 124 V N 0.000 119.965 119.914 0.085 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.839 31.823 0.026 0.000 1.184 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.556