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 1w2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPMRRERGRQ GDSSScERQV DRVNLKPcEQ HIMQRIMGEQ EQYDSYDIRS DATA SEQUENCE TRSSDQQQRc cDELNEMENT QGcMcEALQQ IMENQcDRLQ DRQMVQQFKR DATA SEQUENCE ELMSLPQQcN FRAPQRcDLD VSGGRcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.187 4.607 4.420 -0.000 0.000 0.274 2 P C 0.837 178.137 177.300 -0.000 0.000 1.231 2 P CA -1.081 62.019 63.100 -0.000 0.000 0.790 2 P CB 1.271 32.971 31.700 -0.000 0.000 0.951 3 M N 1.399 120.999 119.600 -0.000 0.000 2.267 3 M HA -0.372 4.108 4.480 -0.000 0.000 0.263 3 M C 0.518 176.818 176.300 -0.000 0.000 1.063 3 M CA 2.627 57.926 55.300 -0.000 0.000 1.090 3 M CB -0.282 32.318 32.600 -0.000 0.000 1.392 3 M HN 0.341 8.631 8.290 -0.000 0.000 0.422 4 R N -3.852 116.648 120.500 -0.000 0.000 2.154 4 R HA -0.289 4.050 4.340 -0.000 0.000 0.248 4 R C 0.546 176.846 176.300 -0.000 0.000 1.155 4 R CA 1.045 57.145 56.100 -0.000 0.000 0.979 4 R CB -0.501 29.799 30.300 -0.000 0.000 0.869 4 R HN -0.221 8.022 8.270 -0.000 0.027 0.452 5 R N -0.531 119.969 120.500 -0.000 0.000 2.698 5 R HA -0.213 4.127 4.340 -0.000 0.000 0.266 5 R C -0.176 176.124 176.300 -0.000 0.000 1.026 5 R CA 0.302 56.401 56.100 -0.000 0.000 1.102 5 R CB 0.470 30.770 30.300 -0.000 0.000 0.978 5 R HN -0.650 7.488 8.270 -0.000 0.132 0.436 6 E N 0.918 121.118 120.200 -0.000 0.000 2.418 6 E HA -0.096 4.253 4.350 -0.000 0.000 0.261 6 E C 1.480 178.080 176.600 -0.001 0.000 1.070 6 E CA 0.182 56.582 56.400 -0.000 0.000 0.931 6 E CB 0.304 30.004 29.700 -0.000 0.000 0.954 6 E HN -0.036 8.324 8.360 -0.000 0.000 0.439 7 R N 4.124 124.623 120.500 -0.001 0.000 2.103 7 R HA -0.310 4.029 4.340 -0.001 0.000 0.242 7 R C 0.816 177.115 176.300 -0.001 0.000 1.142 7 R CA 1.837 57.937 56.100 -0.001 0.000 0.960 7 R CB 0.208 30.507 30.300 -0.001 0.000 0.858 7 R HN 0.384 8.654 8.270 -0.001 0.000 0.439 8 G N -2.758 106.042 108.800 -0.001 0.000 2.141 8 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 8 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 8 G C -1.145 173.754 174.900 -0.001 0.000 0.984 8 G CA -0.351 44.749 45.100 -0.001 0.000 0.660 8 G HN 0.274 8.556 8.290 -0.001 0.007 0.525 9 R N -0.086 120.413 120.500 -0.001 0.000 2.480 9 R HA 0.276 4.616 4.340 -0.001 0.000 0.306 9 R C -1.173 175.126 176.300 -0.001 0.000 0.958 9 R CA -0.636 55.464 56.100 -0.001 0.000 0.861 9 R CB 1.091 31.391 30.300 -0.001 0.000 1.171 9 R HN -0.102 8.125 8.270 -0.001 0.042 0.445 10 Q N 1.398 121.197 119.800 -0.001 0.000 2.462 10 Q HA 0.197 4.536 4.340 -0.001 0.000 0.285 10 Q C 0.155 176.154 176.000 -0.001 0.000 1.035 10 Q CA -0.210 55.592 55.803 -0.001 0.000 0.799 10 Q CB 2.635 31.372 28.738 -0.001 0.000 1.452 10 Q HN 0.121 8.390 8.270 -0.001 0.000 0.404 11 G N 0.500 109.299 108.800 -0.002 0.000 2.176 11 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.232 11 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.232 11 G C -0.195 174.704 174.900 -0.002 0.000 0.986 11 G CA 0.105 45.204 45.100 -0.002 0.000 0.643 11 G HN 0.291 8.580 8.290 -0.001 0.000 0.522 12 D N -0.865 119.534 120.400 -0.002 0.000 2.328 12 D HA 0.207 4.846 4.640 -0.003 0.000 0.221 12 D C 0.688 176.987 176.300 -0.003 0.000 1.072 12 D CA -0.612 53.387 54.000 -0.003 0.000 0.850 12 D CB -0.471 40.327 40.800 -0.003 0.000 0.922 12 D HN 0.252 8.558 8.370 -0.002 0.064 0.516 13 S N -2.129 113.569 115.700 -0.002 0.000 2.453 13 S HA -0.156 4.313 4.470 -0.002 0.000 0.231 13 S C 0.232 174.830 174.600 -0.003 0.000 1.005 13 S CA 1.536 59.734 58.200 -0.002 0.000 0.949 13 S CB 0.218 63.417 63.200 -0.002 0.000 0.774 13 S HN -0.354 7.866 8.310 -0.002 0.089 0.510 14 S N 0.493 116.191 115.700 -0.003 0.000 2.542 14 S HA 0.227 4.695 4.470 -0.004 0.000 0.293 14 S C -2.010 172.588 174.600 -0.005 0.000 1.089 14 S CA -0.283 57.915 58.200 -0.004 0.000 0.961 14 S CB 2.210 65.407 63.200 -0.003 0.000 1.062 14 S HN -0.725 7.545 8.310 -0.003 0.038 0.483 15 S N 1.163 116.859 115.700 -0.006 0.000 2.542 15 S HA 0.148 4.614 4.470 -0.008 0.000 0.276 15 S C 0.226 174.820 174.600 -0.010 0.000 1.148 15 S CA -0.662 57.533 58.200 -0.008 0.000 0.886 15 S CB 2.261 65.456 63.200 -0.008 0.000 1.109 15 S HN -0.016 8.291 8.310 -0.006 0.000 0.458 16 c N 6.908 125.501 118.600 -0.013 0.000 2.396 16 c HA -0.273 4.287 4.570 -0.016 0.000 0.279 16 c C 2.012 176.090 174.090 -0.019 0.000 1.229 16 c CA 2.250 58.569 56.329 -0.017 0.000 1.801 16 c CB -0.913 41.584 42.510 -0.022 0.000 2.050 16 c HN 0.744 8.967 8.230 -0.012 0.000 0.491 17 E N 0.198 120.388 120.200 -0.016 0.000 2.114 17 E HA -0.437 4.020 4.350 -0.019 -0.118 0.199 17 E C 2.729 179.321 176.600 -0.013 0.000 1.008 17 E CA 3.031 59.422 56.400 -0.015 0.000 0.810 17 E CB -0.505 29.188 29.700 -0.011 0.000 0.739 17 E HN -0.434 7.891 8.360 -0.015 0.026 0.456 18 R N -3.040 117.454 120.500 -0.011 0.000 2.170 18 R HA -0.236 4.100 4.340 -0.007 0.000 0.242 18 R C 2.517 178.811 176.300 -0.010 0.000 1.145 18 R CA 1.753 57.848 56.100 -0.008 0.000 0.984 18 R CB -0.924 29.372 30.300 -0.007 0.000 0.869 18 R HN 0.226 8.384 8.270 -0.010 0.106 0.455 19 Q N -2.025 117.766 119.800 -0.014 0.000 2.297 19 Q HA -0.161 4.171 4.340 -0.012 0.000 0.204 19 Q C 2.643 178.631 176.000 -0.019 0.000 0.962 19 Q CA 2.235 58.028 55.803 -0.016 0.000 0.879 19 Q CB -0.095 28.630 28.738 -0.022 0.000 0.947 19 Q HN 0.250 8.329 8.270 -0.015 0.182 0.462 20 V N 0.584 120.486 119.914 -0.020 0.000 2.515 20 V HA -0.391 3.713 4.120 -0.027 0.000 0.250 20 V C 1.635 177.722 176.094 -0.011 0.000 1.058 20 V CA 3.502 65.790 62.300 -0.020 0.000 1.064 20 V CB -0.606 31.206 31.823 -0.019 0.000 0.675 20 V HN 0.335 8.331 8.190 -0.019 0.182 0.461 21 D N 0.139 120.534 120.400 -0.007 0.000 2.221 21 D HA -0.198 4.442 4.640 -0.001 0.000 0.204 21 D C 1.045 177.344 176.300 -0.002 0.000 0.982 21 D CA 2.813 56.811 54.000 -0.003 0.000 0.857 21 D CB -0.714 40.084 40.800 -0.003 0.000 0.934 21 D HN -0.357 7.994 8.370 -0.009 0.014 0.475 22 R N -2.016 118.482 120.500 -0.004 0.000 2.276 22 R HA -0.151 4.190 4.340 0.001 0.000 0.203 22 R C 1.211 177.512 176.300 0.000 0.000 1.017 22 R CA 0.652 56.751 56.100 -0.001 0.000 1.010 22 R CB 0.232 30.531 30.300 -0.003 0.000 0.900 22 R HN -0.685 7.438 8.270 -0.007 0.144 0.469 23 V N 0.014 119.927 119.914 -0.002 0.000 2.232 23 V HA -0.402 3.719 4.120 0.000 0.000 0.241 23 V C 0.766 176.866 176.094 0.010 0.000 1.036 23 V CA 1.861 64.162 62.300 0.002 0.000 0.993 23 V CB 0.194 32.017 31.823 -0.001 0.000 0.639 23 V HN -0.075 7.909 8.190 -0.006 0.202 0.459 24 N N -2.290 116.418 118.700 0.012 0.000 2.708 24 N HA -0.321 4.428 4.740 0.015 0.000 0.255 24 N C -1.081 174.442 175.510 0.021 0.000 1.046 24 N CA 0.953 54.012 53.050 0.015 0.000 0.715 24 N CB -0.774 37.720 38.487 0.011 0.000 0.895 24 N HN 0.284 8.670 8.380 0.010 0.000 0.545 25 L N -0.517 120.722 121.223 0.028 0.000 2.701 25 L HA 0.184 4.544 4.340 0.034 0.000 0.237 25 L C -0.351 176.544 176.870 0.041 0.000 1.204 25 L CA -0.960 53.903 54.840 0.038 0.000 1.109 25 L CB -1.662 40.428 42.059 0.051 0.000 1.409 25 L HN -0.069 8.178 8.230 0.028 0.000 0.428 26 K N 3.010 123.428 120.400 0.030 0.000 2.097 26 K HA -0.048 4.286 4.320 0.023 0.000 0.205 26 K C -0.667 175.952 176.600 0.031 0.000 1.050 26 K CA 4.657 60.959 56.287 0.025 0.000 0.938 26 K CB -1.468 31.042 32.500 0.016 0.000 0.718 26 K HN -0.119 8.100 8.250 0.025 0.045 0.442 27 P HA 0.059 4.679 4.420 0.043 -0.174 0.219 27 P C 0.779 178.125 177.300 0.077 0.000 1.150 27 P CA 2.010 65.137 63.100 0.045 0.000 0.814 27 P CB -0.391 31.327 31.700 0.031 0.000 0.787 28 c N -1.596 117.053 118.600 0.082 0.000 2.508 28 c HA -0.121 4.539 4.570 0.150 0.000 0.280 28 c C 2.146 176.326 174.090 0.149 0.000 1.262 28 c CA 2.465 58.871 56.329 0.129 0.000 1.706 28 c CB -1.067 41.512 42.510 0.116 0.000 2.078 28 c HN -0.245 7.912 8.230 0.065 0.113 0.480 29 E N -0.303 119.957 120.200 0.100 0.000 2.171 29 E HA -0.518 3.891 4.350 0.098 0.000 0.197 29 E C 2.170 178.751 176.600 -0.033 0.000 0.997 29 E CA 3.198 59.626 56.400 0.047 0.000 0.810 29 E CB -0.272 29.441 29.700 0.022 0.000 0.738 29 E HN -0.482 7.930 8.360 0.086 0.000 0.467 30 Q N -3.524 116.283 119.800 0.011 0.000 2.297 30 Q HA -0.249 4.057 4.340 -0.057 0.000 0.204 30 Q C 2.184 178.203 176.000 0.033 0.000 0.962 30 Q CA 2.463 58.263 55.803 -0.004 0.000 0.879 30 Q CB 0.114 28.866 28.738 0.023 0.000 0.947 30 Q HN -0.345 7.850 8.270 0.039 0.099 0.462 31 H N 0.109 119.179 119.070 0.001 0.000 2.512 31 H HA -0.106 4.462 4.556 0.021 0.000 0.279 31 H C 1.037 176.383 175.328 0.030 0.000 0.999 31 H CA 2.686 58.747 56.048 0.022 0.000 1.283 31 H CB 0.265 30.050 29.762 0.039 0.000 1.421 31 H HN -0.115 8.100 8.280 0.183 0.174 0.554 32 I N -3.187 117.306 120.570 -0.128 0.000 2.729 32 I HA 0.035 4.498 4.170 -0.223 -0.427 0.256 32 I C 1.713 177.691 176.117 -0.231 0.000 1.115 32 I CA 1.543 62.767 61.300 -0.126 0.000 1.446 32 I CB 0.282 38.418 38.000 0.226 0.000 1.176 32 I HN -0.625 7.430 8.210 -0.003 0.154 0.446 33 M N -0.998 118.378 119.600 -0.374 0.000 2.175 33 M HA -0.421 3.756 4.480 -0.505 0.000 0.264 33 M C 2.332 178.514 176.300 -0.196 0.000 1.063 33 M CA 3.944 59.004 55.300 -0.400 0.000 1.119 33 M CB -0.116 32.242 32.600 -0.402 0.000 1.377 33 M HN 0.292 8.275 8.290 -0.332 0.108 0.415 34 Q N -3.198 116.520 119.800 -0.138 0.000 2.119 34 Q HA -0.264 4.106 4.340 -0.058 -0.066 0.201 34 Q C 2.956 178.920 176.000 -0.060 0.000 0.972 34 Q CA 2.703 58.466 55.803 -0.068 0.000 0.847 34 Q CB -0.166 28.562 28.738 -0.016 0.000 0.903 34 Q HN -0.492 7.591 8.270 -0.140 0.103 0.433 35 R N 0.640 121.072 120.500 -0.112 0.000 2.073 35 R HA -0.302 4.360 4.340 -0.046 -0.350 0.234 35 R C 2.284 178.559 176.300 -0.043 0.000 1.134 35 R CA 3.329 59.374 56.100 -0.091 0.000 0.952 35 R CB -0.107 30.080 30.300 -0.189 0.000 0.850 35 R HN -0.610 7.555 8.270 -0.174 0.000 0.433 36 I N -5.513 115.030 120.570 -0.045 0.000 2.850 36 I HA -0.337 3.837 4.170 0.007 0.000 0.266 36 I C 0.962 177.071 176.117 -0.015 0.000 1.257 36 I CA 1.832 63.126 61.300 -0.009 0.000 1.465 36 I CB -0.535 37.472 38.000 0.012 0.000 1.091 36 I HN -0.486 7.680 8.210 -0.073 0.000 0.467 37 M N -1.846 117.738 119.600 -0.027 0.000 2.149 37 M HA -0.335 4.128 4.480 -0.028 0.000 0.261 37 M C 2.058 178.356 176.300 -0.004 0.000 1.064 37 M CA 1.578 56.865 55.300 -0.021 0.000 1.102 37 M CB -1.088 31.499 32.600 -0.022 0.000 1.369 37 M HN -0.336 7.719 8.290 -0.040 0.211 0.408 38 G N -1.978 106.828 108.800 0.010 0.000 4.825 38 G HA2 -0.503 3.465 3.960 0.013 0.000 0.224 38 G HA3 -0.503 3.473 3.960 0.027 0.000 0.224 38 G C 0.863 175.778 174.900 0.026 0.000 1.356 38 G CA 1.757 46.869 45.100 0.020 0.000 0.966 38 G HN -0.282 8.007 8.290 0.011 0.008 0.690 39 E N 1.187 121.391 120.200 0.006 0.000 2.208 39 E HA -0.295 4.060 4.350 0.008 0.000 0.193 39 E C 1.743 178.328 176.600 -0.025 0.000 0.988 39 E CA 1.404 57.801 56.400 -0.005 0.000 0.828 39 E CB 0.003 29.689 29.700 -0.023 0.000 0.763 39 E HN 0.190 8.492 8.360 -0.002 0.057 0.478 40 Q N -2.324 117.460 119.800 -0.026 0.000 2.167 40 Q HA -0.227 4.009 4.340 -0.173 0.000 0.202 40 Q C -0.271 175.761 176.000 0.053 0.000 0.970 40 Q CA 2.043 57.805 55.803 -0.068 0.000 0.855 40 Q CB 0.130 28.849 28.738 -0.031 0.000 0.911 40 Q HN 0.226 8.365 8.270 -0.014 0.122 0.438 41 E N -4.004 116.305 120.200 0.182 0.000 3.029 41 E HA 0.006 4.762 4.350 0.676 0.000 0.249 41 E C -1.095 175.721 176.600 0.360 0.000 1.089 41 E CA -1.038 55.583 56.400 0.369 0.000 1.089 41 E CB 0.951 30.758 29.700 0.178 0.000 1.428 41 E HN -0.794 7.509 8.360 0.102 0.118 0.555 42 Q N -4.217 115.706 119.800 0.205 0.000 2.493 42 Q HA -0.242 4.124 4.340 0.043 0.000 0.278 42 Q C -1.876 174.229 176.000 0.174 0.000 1.216 42 Q CA 1.032 56.906 55.803 0.118 0.000 0.875 42 Q CB -0.993 27.801 28.738 0.093 0.000 1.262 42 Q HN 0.261 8.607 8.270 0.127 0.000 0.468 43 Y N -5.851 114.430 120.300 -0.031 0.000 2.625 43 Y HA 0.252 4.764 4.550 -0.064 0.000 0.338 43 Y C -1.670 174.159 175.900 -0.118 0.000 1.123 43 Y CA -1.541 56.525 58.100 -0.056 0.000 1.046 43 Y CB 1.019 39.463 38.460 -0.028 0.000 1.299 43 Y HN -0.737 7.488 8.280 -0.093 0.000 0.464 44 D N -0.394 119.857 120.400 -0.249 0.000 2.686 44 D HA -0.365 4.044 4.640 -0.384 0.000 0.235 44 D C -0.795 174.897 176.300 -1.014 0.000 1.160 44 D CA 1.044 54.719 54.000 -0.542 0.000 0.645 44 D CB -1.210 39.339 40.800 -0.418 0.000 1.039 44 D HN 0.216 8.583 8.370 -0.006 0.000 0.423 45 S N -1.160 114.170 115.700 -0.617 0.000 2.558 45 S HA -0.292 3.935 4.470 -0.405 0.000 0.287 45 S C -0.238 173.942 174.600 -0.701 0.000 1.321 45 S CA 1.256 59.154 58.200 -0.502 0.000 1.048 45 S CB 0.633 63.692 63.200 -0.234 0.000 0.844 45 S HN -0.210 7.865 8.310 -0.389 0.002 0.512 46 Y N 3.246 123.497 120.300 -0.082 0.000 2.485 46 Y HA 0.066 4.586 4.550 -0.050 0.000 0.345 46 Y C -0.762 175.114 175.900 -0.040 0.000 0.998 46 Y CA -0.843 57.222 58.100 -0.058 0.000 1.059 46 Y CB 2.310 40.733 38.460 -0.062 0.000 1.234 46 Y HN -0.016 8.238 8.280 -0.043 0.000 0.461 47 D N 2.063 122.537 120.400 0.123 0.000 2.443 47 D HA 0.029 4.691 4.640 0.036 0.000 0.239 47 D C 1.199 177.536 176.300 0.061 0.000 1.136 47 D CA 0.032 54.069 54.000 0.062 0.000 0.879 47 D CB 1.033 41.860 40.800 0.045 0.000 1.195 47 D HN 0.040 8.496 8.370 0.144 0.000 0.443 48 I N 3.079 123.671 120.570 0.037 0.000 2.264 48 I HA -0.494 3.695 4.170 0.032 0.000 0.248 48 I C 1.259 177.388 176.117 0.020 0.000 1.111 48 I CA 2.618 63.935 61.300 0.027 0.000 1.382 48 I CB 0.110 38.120 38.000 0.017 0.000 1.060 48 I HN 0.183 8.410 8.210 0.028 0.000 0.418 49 R N -1.687 118.824 120.500 0.018 0.000 2.117 49 R HA -0.242 4.101 4.340 0.006 0.000 0.243 49 R C 0.264 176.568 176.300 0.007 0.000 1.143 49 R CA 1.651 57.757 56.100 0.011 0.000 0.968 49 R CB -0.141 30.166 30.300 0.012 0.000 0.863 49 R HN -0.128 8.142 8.270 0.021 0.013 0.444 50 S N -2.780 112.930 115.700 0.016 0.000 2.601 50 S HA 0.013 4.475 4.470 -0.014 0.000 0.271 50 S C -1.039 173.544 174.600 -0.027 0.000 1.305 50 S CA -0.211 57.986 58.200 -0.004 0.000 1.022 50 S CB 1.308 64.517 63.200 0.014 0.000 0.940 50 S HN -0.419 7.787 8.310 0.033 0.124 0.525 51 T N 0.487 115.006 114.554 -0.059 0.000 2.828 51 T HA -0.076 4.247 4.350 -0.046 0.000 0.290 51 T C 0.017 174.644 174.700 -0.121 0.000 1.019 51 T CA 0.312 62.369 62.100 -0.071 0.000 1.031 51 T CB 0.954 69.780 68.868 -0.070 0.000 1.001 51 T HN -0.085 8.117 8.240 -0.063 0.000 0.531 52 R N 2.113 122.556 120.500 -0.096 0.000 2.670 52 R HA 0.307 4.506 4.340 -0.235 0.000 0.289 52 R C 0.720 176.962 176.300 -0.098 0.000 0.965 52 R CA -0.913 55.116 56.100 -0.120 0.000 0.899 52 R CB 3.076 33.359 30.300 -0.029 0.000 1.173 52 R HN -0.296 8.103 8.270 -0.064 -0.167 0.456 53 S N 3.735 119.366 115.700 -0.115 0.000 2.400 53 S HA -0.339 4.090 4.470 -0.068 0.000 0.232 53 S C 1.558 176.146 174.600 -0.020 0.000 1.025 53 S CA 3.300 61.463 58.200 -0.062 0.000 0.993 53 S CB -0.391 62.783 63.200 -0.043 0.000 0.808 53 S HN 0.701 8.905 8.310 -0.177 0.000 0.478 54 S N 1.855 117.560 115.700 0.009 0.000 2.399 54 S HA -0.305 4.215 4.470 0.083 0.000 0.231 54 S C 1.054 175.636 174.600 -0.030 0.000 1.022 54 S CA 2.940 61.167 58.200 0.046 0.000 0.983 54 S CB -0.379 62.883 63.200 0.103 0.000 0.803 54 S HN 0.017 8.311 8.310 0.005 0.019 0.480 55 D N 0.701 121.081 120.400 -0.034 0.000 2.263 55 D HA -0.159 4.448 4.640 -0.055 0.000 0.208 55 D C 1.718 177.976 176.300 -0.072 0.000 0.971 55 D CA 2.569 56.538 54.000 -0.052 0.000 0.867 55 D CB -0.513 40.263 40.800 -0.040 0.000 0.929 55 D HN -0.285 7.932 8.370 -0.026 0.137 0.492 56 Q N -2.234 117.527 119.800 -0.065 0.000 2.245 56 Q HA -0.278 4.029 4.340 -0.055 0.000 0.201 56 Q C 2.196 178.145 176.000 -0.086 0.000 0.955 56 Q CA 2.545 58.312 55.803 -0.061 0.000 0.870 56 Q CB -0.044 28.668 28.738 -0.043 0.000 0.945 56 Q HN -0.340 7.732 8.270 -0.054 0.166 0.461 57 Q N -0.468 119.251 119.800 -0.136 0.000 2.079 57 Q HA -0.275 3.995 4.340 -0.117 0.000 0.200 57 Q C 2.466 178.307 176.000 -0.265 0.000 0.974 57 Q CA 2.541 58.209 55.803 -0.224 0.000 0.840 57 Q CB -0.788 27.685 28.738 -0.442 0.000 0.898 57 Q HN -0.346 7.707 8.270 -0.123 0.142 0.430 58 Q N -1.000 118.631 119.800 -0.281 0.000 2.133 58 Q HA -0.441 3.776 4.340 -0.205 0.000 0.208 58 Q C 2.109 178.051 176.000 -0.097 0.000 0.991 58 Q CA 3.649 59.344 55.803 -0.180 0.000 0.867 58 Q CB -0.545 28.122 28.738 -0.119 0.000 0.911 58 Q HN -0.515 7.587 8.270 -0.280 0.000 0.417 59 R N -1.508 118.945 120.500 -0.078 0.000 2.154 59 R HA -0.383 3.936 4.340 -0.035 0.000 0.248 59 R C 1.899 178.185 176.300 -0.023 0.000 1.155 59 R CA 2.841 58.916 56.100 -0.042 0.000 0.979 59 R CB -0.549 29.730 30.300 -0.035 0.000 0.869 59 R HN -0.359 7.849 8.270 -0.089 0.008 0.452 60 c N -0.144 118.439 118.600 -0.028 0.000 2.514 60 c HA -0.444 4.138 4.570 0.020 0.000 0.282 60 c C 1.861 175.975 174.090 0.040 0.000 1.172 60 c CA 4.277 60.613 56.329 0.012 0.000 1.792 60 c CB -1.974 40.546 42.510 0.017 0.000 1.930 60 c HN 0.383 8.431 8.230 -0.058 0.148 0.417 61 c N 1.797 120.425 118.600 0.048 0.000 2.375 61 c HA -0.485 4.179 4.570 0.157 0.000 0.274 61 c C 1.892 176.005 174.090 0.039 0.000 1.190 61 c CA 4.850 61.225 56.329 0.077 0.000 1.775 61 c CB -1.787 40.748 42.510 0.041 0.000 2.067 61 c HN 0.328 8.576 8.230 0.030 0.000 0.463 62 D N -1.116 119.284 120.400 -0.000 0.000 2.190 62 D HA -0.337 4.283 4.640 -0.034 0.000 0.200 62 D C 2.137 178.446 176.300 0.015 0.000 0.992 62 D CA 3.181 57.174 54.000 -0.012 0.000 0.854 62 D CB -0.412 40.375 40.800 -0.021 0.000 0.936 62 D HN -0.411 7.954 8.370 -0.011 -0.002 0.462 63 E N -0.879 119.340 120.200 0.033 0.000 2.046 63 E HA -0.237 4.132 4.350 0.032 0.000 0.190 63 E C 2.706 179.357 176.600 0.085 0.000 0.982 63 E CA 2.666 59.093 56.400 0.045 0.000 0.800 63 E CB 0.183 29.906 29.700 0.038 0.000 0.756 63 E HN 0.157 8.291 8.360 0.029 0.244 0.449 64 L N -2.580 118.725 121.223 0.137 0.000 2.549 64 L HA -0.284 4.157 4.340 0.168 0.000 0.230 64 L C 1.688 178.761 176.870 0.339 0.000 1.162 64 L CA 2.361 57.350 54.840 0.249 0.000 0.834 64 L CB -1.200 41.076 42.059 0.362 0.000 0.947 64 L HN -0.338 7.906 8.230 0.126 0.062 0.452 65 N N -1.617 117.176 118.700 0.154 0.000 2.207 65 N HA -0.181 4.561 4.740 0.003 0.000 0.182 65 N C 0.989 176.539 175.510 0.066 0.000 1.020 65 N CA 3.072 56.147 53.050 0.041 0.000 0.858 65 N CB 0.445 38.894 38.487 -0.064 0.000 0.991 65 N HN -0.270 7.961 8.380 0.100 0.209 0.427 66 E N -3.803 116.429 120.200 0.055 0.000 2.702 66 E HA 0.122 4.503 4.350 0.051 0.000 0.225 66 E C 0.074 176.699 176.600 0.041 0.000 0.942 66 E CA 0.185 56.611 56.400 0.043 0.000 1.210 66 E CB 0.910 30.621 29.700 0.019 0.000 1.143 66 E HN -0.643 7.747 8.360 0.050 0.000 0.544 67 M N 0.684 120.312 119.600 0.047 0.000 2.131 67 M HA -0.130 4.366 4.480 0.027 0.000 0.253 67 M C 1.272 177.596 176.300 0.039 0.000 1.107 67 M CA 3.850 59.172 55.300 0.037 0.000 1.147 67 M CB 0.862 33.483 32.600 0.035 0.000 1.279 67 M HN 0.582 8.795 8.290 0.058 0.112 0.432 68 E N -2.338 117.892 120.200 0.049 0.000 2.511 68 E HA -0.126 4.240 4.350 0.025 0.000 0.196 68 E C -0.748 175.876 176.600 0.040 0.000 1.066 68 E CA -0.105 56.316 56.400 0.036 0.000 0.871 68 E CB 0.140 29.858 29.700 0.031 0.000 0.863 68 E HN -0.521 7.876 8.360 0.062 0.000 0.520 69 N N -2.150 116.587 118.700 0.062 0.000 2.686 69 N HA -0.362 4.433 4.740 0.092 0.000 0.261 69 N C -0.197 175.346 175.510 0.056 0.000 1.001 69 N CA 0.839 53.929 53.050 0.067 0.000 0.764 69 N CB -1.363 37.149 38.487 0.042 0.000 0.898 69 N HN 0.047 8.463 8.380 0.069 0.006 0.544 70 T N -2.492 112.101 114.554 0.065 0.000 2.701 70 T HA -0.177 4.138 4.350 -0.059 0.000 0.303 70 T C -0.916 173.767 174.700 -0.028 0.000 1.030 70 T CA 0.478 62.548 62.100 -0.049 0.000 1.010 70 T CB 1.630 70.356 68.868 -0.237 0.000 1.007 70 T HN -0.677 7.638 8.240 0.125 0.000 0.532 71 Q N -0.324 119.413 119.800 -0.104 0.000 3.080 71 Q HA 0.217 4.579 4.340 0.037 0.000 0.380 71 Q C 1.693 177.640 176.000 -0.088 0.000 0.757 71 Q CA -0.551 55.229 55.803 -0.038 0.000 0.878 71 Q CB 1.809 30.539 28.738 -0.013 0.000 1.438 71 Q HN -0.040 8.134 8.270 -0.160 0.000 0.419 72 G N 0.501 109.277 108.800 -0.039 0.000 2.535 72 G HA2 -0.186 3.763 3.960 -0.019 0.000 0.218 72 G HA3 -0.186 3.757 3.960 -0.029 0.000 0.218 72 G C 0.942 175.796 174.900 -0.077 0.000 1.122 72 G CA 1.980 47.055 45.100 -0.041 0.000 0.769 72 G HN 0.474 8.755 8.290 -0.015 0.000 0.549 73 c N 0.063 118.608 118.600 -0.092 0.000 2.511 73 c HA -0.202 4.327 4.570 -0.070 0.000 0.277 73 c C 1.268 175.272 174.090 -0.143 0.000 1.451 73 c CA 0.700 56.973 56.329 -0.094 0.000 1.735 73 c CB -2.219 40.245 42.510 -0.077 0.000 1.704 73 c HN 0.100 8.214 8.230 -0.085 0.065 0.571 74 M N 0.881 120.341 119.600 -0.233 0.000 2.103 74 M HA -0.472 3.781 4.480 -0.378 0.000 0.255 74 M C 1.931 178.124 176.300 -0.179 0.000 1.074 74 M CA 2.700 57.800 55.300 -0.335 0.000 1.090 74 M CB -1.670 30.598 32.600 -0.553 0.000 1.325 74 M HN 0.192 8.145 8.290 -0.238 0.195 0.403 75 c N -1.032 117.497 118.600 -0.118 0.000 2.376 75 c HA -0.456 4.078 4.570 -0.061 0.000 0.275 75 c C 2.095 176.149 174.090 -0.061 0.000 1.200 75 c CA 5.187 61.474 56.329 -0.070 0.000 1.756 75 c CB -1.834 40.647 42.510 -0.049 0.000 2.050 75 c HN -0.010 8.150 8.230 -0.116 0.000 0.460 76 E N -1.269 118.894 120.200 -0.062 0.000 2.265 76 E HA -0.263 4.067 4.350 -0.033 0.000 0.196 76 E C 2.059 178.632 176.600 -0.046 0.000 0.996 76 E CA 2.553 58.925 56.400 -0.045 0.000 0.832 76 E CB -0.446 29.228 29.700 -0.043 0.000 0.756 76 E HN -0.062 8.179 8.360 -0.069 0.077 0.491 77 A N 0.357 123.134 122.820 -0.072 0.000 1.855 77 A HA -0.196 4.098 4.320 -0.044 0.000 0.213 77 A C 1.504 179.069 177.584 -0.031 0.000 1.195 77 A CA 2.875 54.874 52.037 -0.063 0.000 0.610 77 A CB -0.415 18.515 19.000 -0.117 0.000 0.837 77 A HN 0.238 8.133 8.150 -0.099 0.195 0.444 78 L N -0.466 120.733 121.223 -0.040 0.000 2.046 78 L HA -0.432 3.925 4.340 0.028 0.000 0.208 78 L C 1.901 178.775 176.870 0.007 0.000 1.077 78 L CA 3.172 58.010 54.840 -0.003 0.000 0.747 78 L CB -0.267 41.780 42.059 -0.020 0.000 0.896 78 L HN 0.358 8.439 8.230 -0.073 0.106 0.432 79 Q N -3.175 116.618 119.800 -0.012 0.000 2.135 79 Q HA -0.466 3.872 4.340 -0.003 0.000 0.204 79 Q C 2.355 178.366 176.000 0.019 0.000 0.981 79 Q CA 3.361 59.163 55.803 -0.002 0.000 0.856 79 Q CB -0.443 28.288 28.738 -0.012 0.000 0.902 79 Q HN 0.325 8.473 8.270 -0.027 0.106 0.425 80 Q N 0.028 119.836 119.800 0.013 0.000 2.050 80 Q HA -0.266 4.084 4.340 0.018 0.000 0.202 80 Q C 2.415 178.442 176.000 0.044 0.000 0.980 80 Q CA 2.728 58.543 55.803 0.021 0.000 0.840 80 Q CB -0.565 28.178 28.738 0.009 0.000 0.898 80 Q HN -0.682 7.490 8.270 -0.000 0.098 0.424 81 I N -0.812 119.794 120.570 0.060 0.000 2.069 81 I HA -0.619 3.595 4.170 0.074 0.000 0.237 81 I C 2.178 178.373 176.117 0.130 0.000 1.053 81 I CA 4.317 65.675 61.300 0.097 0.000 1.311 81 I CB -0.282 37.800 38.000 0.138 0.000 1.030 81 I HN -0.331 7.908 8.210 0.048 0.000 0.398 82 M N -2.217 117.491 119.600 0.180 0.000 2.089 82 M HA -0.484 4.315 4.480 0.368 -0.098 0.257 82 M C 3.246 179.621 176.300 0.125 0.000 1.071 82 M CA 3.761 59.200 55.300 0.232 0.000 1.096 82 M CB -0.104 32.603 32.600 0.179 0.000 1.330 82 M HN -0.583 7.802 8.290 0.158 0.000 0.403 83 E N -2.816 117.431 120.200 0.079 0.000 2.268 83 E HA -0.262 4.117 4.350 0.048 0.000 0.195 83 E C 1.596 178.221 176.600 0.041 0.000 0.995 83 E CA 2.248 58.678 56.400 0.049 0.000 0.836 83 E CB -0.146 29.573 29.700 0.032 0.000 0.763 83 E HN -0.161 8.246 8.360 0.071 -0.004 0.491 84 N N -2.317 116.410 118.700 0.046 0.000 2.396 84 N HA -0.123 4.631 4.740 0.023 0.000 0.180 84 N C 0.057 175.580 175.510 0.021 0.000 1.028 84 N CA 1.519 54.588 53.050 0.030 0.000 0.893 84 N CB 0.607 39.114 38.487 0.033 0.000 0.967 84 N HN -0.093 8.041 8.380 0.060 0.283 0.440 85 Q N -4.825 114.990 119.800 0.025 0.000 2.556 85 Q HA 0.163 4.502 4.340 -0.002 0.000 0.301 85 Q C -1.352 174.651 176.000 0.005 0.000 0.768 85 Q CA -0.829 54.973 55.803 -0.001 0.000 1.054 85 Q CB 0.351 29.070 28.738 -0.033 0.000 1.425 85 Q HN -0.488 7.712 8.270 0.049 0.100 0.378 86 c N -0.363 118.259 118.600 0.036 0.000 3.228 86 c HA 0.255 4.859 4.570 0.055 0.000 0.290 86 c C 0.606 174.718 174.090 0.036 0.000 1.301 86 c CA -0.945 55.419 56.329 0.058 0.000 1.703 86 c CB 0.213 42.784 42.510 0.102 0.000 2.141 86 c HN 0.163 8.415 8.230 0.037 0.000 0.656 87 D N 2.773 123.186 120.400 0.022 0.000 2.271 87 D HA -0.255 4.395 4.640 0.018 0.000 0.207 87 D C 1.025 177.332 176.300 0.011 0.000 0.983 87 D CA 2.644 56.653 54.000 0.015 0.000 0.878 87 D CB -0.632 40.173 40.800 0.009 0.000 0.920 87 D HN 0.562 8.944 8.370 0.019 0.000 0.479 88 R N -4.390 116.114 120.500 0.007 0.000 2.509 88 R HA 0.210 4.668 4.340 0.003 -0.116 0.300 88 R C 0.008 176.313 176.300 0.009 0.000 0.985 88 R CA -0.533 55.568 56.100 0.002 0.000 1.092 88 R CB -0.181 30.112 30.300 -0.011 0.000 1.237 88 R HN -0.162 8.054 8.270 0.005 0.057 0.546 89 L N 1.520 122.758 121.223 0.026 0.000 2.027 89 L HA -0.229 4.136 4.340 0.042 0.000 0.206 89 L C 1.517 178.412 176.870 0.040 0.000 1.074 89 L CA 3.069 57.938 54.840 0.048 0.000 0.745 89 L CB 0.338 42.453 42.059 0.093 0.000 0.898 89 L HN 0.571 8.602 8.230 0.030 0.217 0.433 90 Q N -2.530 117.290 119.800 0.033 0.000 2.181 90 Q HA -0.362 3.995 4.340 0.028 0.000 0.205 90 Q C 0.963 176.973 176.000 0.018 0.000 0.980 90 Q CA 2.575 58.393 55.803 0.025 0.000 0.862 90 Q CB -0.466 28.284 28.738 0.020 0.000 0.905 90 Q HN -0.109 8.181 8.270 0.033 0.000 0.429 91 D N -3.272 117.137 120.400 0.014 0.000 2.149 91 D HA -0.222 4.422 4.640 0.006 0.000 0.194 91 D C 0.077 176.382 176.300 0.008 0.000 1.001 91 D CA 2.258 56.262 54.000 0.008 0.000 0.849 91 D CB 0.070 40.871 40.800 0.002 0.000 0.939 91 D HN 0.199 8.457 8.370 0.014 0.121 0.449 92 R N -4.388 116.119 120.500 0.013 0.000 2.987 92 R HA 0.369 4.715 4.340 0.011 0.000 0.248 92 R C 0.022 176.336 176.300 0.024 0.000 1.264 92 R CA -1.298 54.810 56.100 0.013 0.000 1.026 92 R CB 2.037 32.342 30.300 0.008 0.000 1.286 92 R HN -0.618 7.558 8.270 0.016 0.104 0.483 93 Q N 0.435 120.250 119.800 0.024 0.000 2.415 93 Q HA -0.077 4.283 4.340 0.033 0.000 0.206 93 Q C 1.679 177.711 176.000 0.052 0.000 0.946 93 Q CA 1.675 57.498 55.803 0.033 0.000 0.951 93 Q CB -0.087 28.666 28.738 0.026 0.000 1.026 93 Q HN 0.517 8.798 8.270 0.019 0.000 0.510 94 M N 1.627 121.260 119.600 0.054 0.000 2.252 94 M HA -0.386 4.137 4.480 0.073 0.000 0.257 94 M C 0.677 177.078 176.300 0.168 0.000 1.077 94 M CA 3.669 59.018 55.300 0.082 0.000 1.066 94 M CB -0.413 32.211 32.600 0.040 0.000 1.380 94 M HN 0.038 8.255 8.290 0.037 0.095 0.412 95 V N -1.411 118.588 119.914 0.143 0.000 2.568 95 V HA -0.472 3.804 4.120 0.259 0.000 0.253 95 V C 1.675 177.824 176.094 0.091 0.000 1.072 95 V CA 2.861 65.252 62.300 0.153 0.000 1.084 95 V CB -0.489 31.385 31.823 0.085 0.000 0.676 95 V HN -0.338 7.874 8.190 0.099 0.038 0.469 96 Q N -0.089 119.754 119.800 0.072 0.000 1.822 96 Q HA -0.346 4.004 4.340 0.016 0.000 0.251 96 Q C 1.788 177.821 176.000 0.054 0.000 0.969 96 Q CA 3.288 59.116 55.803 0.040 0.000 0.875 96 Q CB -0.230 28.528 28.738 0.033 0.000 0.917 96 Q HN 0.640 8.796 8.270 0.073 0.158 0.428 97 Q N 0.022 119.864 119.800 0.070 0.000 2.082 97 Q HA -0.447 3.924 4.340 0.053 0.000 0.211 97 Q C 2.541 178.626 176.000 0.141 0.000 1.002 97 Q CA 2.968 58.819 55.803 0.080 0.000 0.868 97 Q CB -0.460 28.322 28.738 0.074 0.000 0.931 97 Q HN 0.154 8.461 8.270 0.061 0.000 0.414 98 F N 0.250 120.195 119.950 -0.009 0.000 2.154 98 F HA -0.277 4.239 4.527 -0.019 0.000 0.301 98 F C 1.637 177.436 175.800 -0.002 0.000 1.087 98 F CA 1.576 59.570 58.000 -0.010 0.000 1.274 98 F CB -0.417 38.578 39.000 -0.007 0.000 1.009 98 F HN 0.003 8.467 8.300 0.264 -0.006 0.485 99 K N -0.333 119.969 120.400 -0.164 0.000 2.057 99 K HA -0.400 3.617 4.320 -0.506 0.000 0.207 99 K C 2.238 178.745 176.600 -0.154 0.000 1.049 99 K CA 2.945 59.065 56.287 -0.279 0.000 0.931 99 K CB -0.473 31.940 32.500 -0.145 0.000 0.714 99 K HN 0.224 8.259 8.250 0.001 0.215 0.440 100 R N -1.244 119.224 120.500 -0.054 0.000 2.070 100 R HA -0.354 3.969 4.340 -0.029 0.000 0.233 100 R C 2.232 178.529 176.300 -0.005 0.000 1.137 100 R CA 3.530 59.618 56.100 -0.020 0.000 0.945 100 R CB -0.078 30.227 30.300 0.008 0.000 0.845 100 R HN -0.308 7.866 8.270 -0.023 0.083 0.430 101 E N -0.462 119.759 120.200 0.034 0.000 2.072 101 E HA -0.304 4.079 4.350 0.055 0.000 0.191 101 E C 2.526 179.159 176.600 0.054 0.000 0.985 101 E CA 2.765 59.207 56.400 0.069 0.000 0.801 101 E CB 0.016 29.790 29.700 0.124 0.000 0.750 101 E HN -0.054 8.341 8.360 0.058 0.000 0.452 102 L N -0.767 120.432 121.223 -0.039 0.000 2.187 102 L HA -0.248 4.110 4.340 0.030 0.000 0.213 102 L C 1.656 178.473 176.870 -0.088 0.000 1.100 102 L CA 2.795 57.541 54.840 -0.156 0.000 0.765 102 L CB -0.112 41.501 42.059 -0.743 0.000 0.904 102 L HN 0.686 8.736 8.230 -0.079 0.132 0.437 103 M N -4.003 115.551 119.600 -0.077 0.000 2.349 103 M HA -0.135 4.322 4.480 -0.040 0.000 0.266 103 M C 1.042 177.348 176.300 0.011 0.000 1.076 103 M CA 1.259 56.538 55.300 -0.035 0.000 1.126 103 M CB -0.177 32.401 32.600 -0.037 0.000 1.392 103 M HN -0.068 8.016 8.290 -0.089 0.153 0.440 104 S N -1.759 113.958 115.700 0.027 0.000 2.425 104 S HA -0.119 4.582 4.470 0.035 -0.209 0.225 104 S C 1.947 176.590 174.600 0.072 0.000 1.024 104 S CA 2.175 60.404 58.200 0.047 0.000 0.951 104 S CB 0.905 64.138 63.200 0.055 0.000 0.796 104 S HN -0.423 7.746 8.310 0.023 0.155 0.498 105 L N 2.272 123.552 121.223 0.096 0.000 1.997 105 L HA -0.253 4.172 4.340 0.142 0.000 0.216 105 L C -0.758 176.197 176.870 0.141 0.000 1.074 105 L CA 4.940 59.860 54.840 0.133 0.000 0.763 105 L CB -2.126 40.027 42.059 0.157 0.000 0.890 105 L HN -0.321 7.960 8.230 0.086 0.000 0.434 106 P HA -0.120 4.568 4.420 0.447 0.000 0.234 106 P C 0.601 177.977 177.300 0.127 0.000 1.167 106 P CA 1.678 64.923 63.100 0.242 0.000 0.763 106 P CB -0.554 31.255 31.700 0.183 0.000 0.835 107 Q N -1.333 118.500 119.800 0.055 0.000 2.226 107 Q HA -0.079 4.255 4.340 -0.010 0.000 0.199 107 Q C 2.181 178.151 176.000 -0.050 0.000 0.945 107 Q CA 1.686 57.488 55.803 -0.001 0.000 0.861 107 Q CB 0.241 28.986 28.738 0.012 0.000 0.953 107 Q HN 0.102 8.168 8.270 0.067 0.245 0.490 108 Q N -2.120 117.666 119.800 -0.024 0.000 2.325 108 Q HA -0.280 4.037 4.340 -0.039 0.000 0.211 108 Q C 1.270 177.191 176.000 -0.133 0.000 0.988 108 Q CA 2.582 58.357 55.803 -0.047 0.000 0.887 108 Q CB -0.159 28.575 28.738 -0.006 0.000 0.915 108 Q HN 0.087 8.367 8.270 0.018 0.000 0.440 109 c N -5.892 112.560 118.600 -0.246 0.000 2.820 109 c HA 0.037 4.380 4.570 -0.378 0.000 0.323 109 c C -0.864 172.885 174.090 -0.568 0.000 1.279 109 c CA -0.161 55.845 56.329 -0.538 0.000 1.790 109 c CB 0.732 42.568 42.510 -1.123 0.000 2.328 109 c HN -0.248 7.817 8.230 -0.186 0.053 0.579 110 N N -2.314 116.157 118.700 -0.382 0.000 2.862 110 N HA -0.227 4.447 4.740 -0.111 0.000 0.246 110 N C -0.010 175.378 175.510 -0.204 0.000 1.111 110 N CA 0.551 53.471 53.050 -0.217 0.000 0.688 110 N CB -1.867 36.520 38.487 -0.168 0.000 1.018 110 N HN -0.395 7.701 8.380 -0.279 0.117 0.556 111 F N -3.020 116.932 119.950 0.003 0.000 2.451 111 F HA -0.291 4.238 4.527 0.002 0.000 0.299 111 F C 0.579 176.380 175.800 0.000 0.000 1.101 111 F CA 1.574 59.575 58.000 0.002 0.000 1.436 111 F CB -0.422 38.580 39.000 0.003 0.000 1.074 111 F HN -0.678 7.511 8.300 -0.185 0.000 0.553 112 R N -2.058 118.529 120.500 0.145 0.000 2.705 112 R HA -0.386 4.008 4.340 0.091 0.000 0.264 112 R C -0.523 175.820 176.300 0.072 0.000 0.988 112 R CA 1.530 57.682 56.100 0.087 0.000 1.103 112 R CB 0.232 30.559 30.300 0.045 0.000 0.950 112 R HN -0.286 7.995 8.270 0.105 0.052 0.427 113 A N 0.904 123.756 122.820 0.053 0.000 3.542 113 A HA -0.053 4.287 4.320 0.032 0.000 0.182 113 A C -2.108 175.494 177.584 0.030 0.000 1.305 113 A CA 0.084 52.146 52.037 0.042 0.000 1.229 113 A CB -1.047 17.986 19.000 0.055 0.000 0.907 113 A HN 0.381 8.560 8.150 0.047 0.000 0.426 114 P HA 0.170 4.600 4.420 0.017 0.000 0.276 114 P C 0.188 177.497 177.300 0.015 0.000 1.230 114 P CA -0.496 62.615 63.100 0.020 0.000 0.776 114 P CB 0.525 32.235 31.700 0.017 0.000 0.888 115 Q N 0.406 120.212 119.800 0.011 0.000 2.112 115 Q HA -0.271 4.074 4.340 0.009 0.000 0.206 115 Q C 0.330 176.334 176.000 0.006 0.000 0.987 115 Q CA 1.702 57.510 55.803 0.008 0.000 0.858 115 Q CB 0.305 29.046 28.738 0.005 0.000 0.905 115 Q HN 0.251 8.527 8.270 0.010 0.000 0.420 116 R N -3.154 117.349 120.500 0.005 0.000 2.686 116 R HA 0.143 4.484 4.340 0.002 0.000 0.283 116 R C -1.078 175.223 176.300 0.001 0.000 0.978 116 R CA -0.579 55.522 56.100 0.002 0.000 0.897 116 R CB 1.597 31.896 30.300 -0.001 0.000 1.192 116 R HN -0.388 7.882 8.270 0.005 0.002 0.457 117 c N 1.337 119.936 118.600 -0.002 0.000 2.426 117 c HA 0.081 4.647 4.570 -0.007 0.000 0.436 117 c C -1.282 172.800 174.090 -0.013 0.000 1.380 117 c CA -0.061 56.264 56.329 -0.007 0.000 2.446 117 c CB 0.541 43.048 42.510 -0.005 0.000 2.794 117 c HN 0.379 8.607 8.230 -0.002 0.000 0.559 118 D N 1.690 122.083 120.400 -0.012 0.000 2.302 118 D HA 0.095 4.725 4.640 -0.017 0.000 0.248 118 D C -1.137 175.156 176.300 -0.011 0.000 1.094 118 D CA 0.487 54.478 54.000 -0.015 0.000 0.897 118 D CB 1.020 41.810 40.800 -0.017 0.000 1.200 118 D HN -0.223 8.141 8.370 -0.010 0.000 0.429 119 L N 1.328 122.544 121.223 -0.011 0.000 2.307 119 L HA 0.144 4.479 4.340 -0.008 0.000 0.284 119 L C 0.548 177.414 176.870 -0.008 0.000 1.023 119 L CA -0.366 54.469 54.840 -0.009 0.000 0.810 119 L CB 1.595 43.648 42.059 -0.009 0.000 1.231 119 L HN 0.126 8.348 8.230 -0.013 0.000 0.423 120 D N 2.580 122.976 120.400 -0.007 0.000 2.219 120 D HA -0.157 4.479 4.640 -0.007 0.000 0.205 120 D C 0.735 177.032 176.300 -0.005 0.000 0.970 120 D CA 2.154 56.151 54.000 -0.006 0.000 0.851 120 D CB -0.097 40.700 40.800 -0.005 0.000 0.943 120 D HN 0.299 8.665 8.370 -0.006 0.000 0.488 121 V N -1.736 118.175 119.914 -0.005 0.000 2.407 121 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 121 V C 0.120 176.211 176.094 -0.005 0.000 1.055 121 V CA 1.570 63.867 62.300 -0.004 0.000 1.049 121 V CB 0.257 32.078 31.823 -0.004 0.000 0.662 121 V HN -0.228 7.935 8.190 -0.005 0.024 0.455 122 S N -0.964 114.733 115.700 -0.006 0.000 2.578 122 S HA 0.188 4.655 4.470 -0.005 0.000 0.301 122 S C -1.721 172.875 174.600 -0.007 0.000 1.091 122 S CA -0.283 57.913 58.200 -0.006 0.000 1.032 122 S CB 2.228 65.424 63.200 -0.007 0.000 1.064 122 S HN -0.864 7.432 8.310 -0.007 0.009 0.508 123 G N -0.128 108.668 108.800 -0.006 0.000 2.548 123 G HA2 0.095 4.051 3.960 -0.006 0.000 0.301 123 G HA3 0.095 4.050 3.960 -0.009 0.000 0.301 123 G C -2.168 172.730 174.900 -0.004 0.000 1.349 123 G CA 0.164 45.260 45.100 -0.006 0.000 0.792 123 G HN -0.226 8.061 8.290 -0.005 0.000 0.481 124 G N -2.137 106.661 108.800 -0.003 0.000 2.630 124 G HA2 0.155 4.117 3.960 0.003 0.000 0.296 124 G HA3 0.155 4.117 3.960 0.002 0.000 0.296 124 G C 0.270 175.172 174.900 0.004 0.000 1.285 124 G CA -0.937 44.164 45.100 0.002 0.000 0.958 124 G HN -0.162 8.125 8.290 -0.005 0.000 0.479 125 R N 0.147 120.651 120.500 0.008 0.000 2.073 125 R HA -0.215 4.129 4.340 0.006 0.000 0.229 125 R C 0.883 177.190 176.300 0.013 0.000 1.120 125 R CA 1.817 57.922 56.100 0.009 0.000 0.967 125 R CB 0.019 30.326 30.300 0.010 0.000 0.862 125 R HN 0.377 8.652 8.270 0.009 0.000 0.436 126 c N -3.313 115.299 118.600 0.018 0.000 2.409 126 c HA -0.170 4.418 4.570 0.030 0.000 0.288 126 c C 0.176 174.276 174.090 0.017 0.000 1.395 126 c CA 0.205 56.550 56.329 0.027 0.000 1.792 126 c CB -1.755 40.781 42.510 0.043 0.000 1.847 126 c HN 0.006 8.247 8.230 0.019 0.000 0.534 127 S N 0.000 115.704 115.700 0.006 0.000 2.498 127 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 127 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 127 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 127 S HN 0.000 8.131 8.310 0.007 0.183 0.517