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 1wf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSA HLRVRQLPHA PEHPVATLST VERRAINLTW TKPFDGNSPL DATA SEQUENCE IRYILEMSEN NAPWTVLLAS VDPKATSVTV KGLVPARSYQ FRLCAVNDVG DATA SEQUENCE KGQFSKDTER VSLPESGPSS G 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.541 116.244 115.700 0.005 0.000 5.361 2 S HA 0.041 4.515 4.470 0.006 0.000 0.140 2 S C 0.275 174.879 174.600 0.007 0.000 1.100 2 S CA 0.054 58.258 58.200 0.006 0.000 1.373 2 S CB 0.091 63.295 63.200 0.007 0.000 1.803 2 S HN -0.137 8.176 8.310 0.005 0.000 0.495 3 S N 5.024 120.728 115.700 0.007 0.000 2.558 3 S HA -0.036 4.439 4.470 0.008 0.000 0.291 3 S C 0.279 174.883 174.600 0.007 0.000 1.306 3 S CA 0.784 58.989 58.200 0.007 0.000 1.056 3 S CB 0.567 63.771 63.200 0.007 0.000 0.836 3 S HN -0.128 8.186 8.310 0.007 0.000 0.504 4 G N 2.482 111.286 108.800 0.007 0.000 2.612 4 G HA2 0.289 4.252 3.960 0.005 0.000 0.298 4 G HA3 0.289 4.252 3.960 0.006 0.000 0.298 4 G C -1.816 173.088 174.900 0.006 0.000 1.336 4 G CA -0.287 44.817 45.100 0.006 0.000 0.953 4 G HN -0.135 8.160 8.290 0.008 0.000 0.482 5 S N -0.022 115.681 115.700 0.005 0.000 2.596 5 S HA 0.465 4.939 4.470 0.006 0.000 0.270 5 S C -0.386 174.217 174.600 0.005 0.000 1.155 5 S CA -0.660 57.544 58.200 0.006 0.000 0.827 5 S CB 1.849 65.053 63.200 0.006 0.000 1.130 5 S HN 0.415 8.728 8.310 0.005 0.000 0.467 6 S N 0.801 116.504 115.700 0.005 0.000 3.624 6 S HA 0.197 4.669 4.470 0.003 0.000 0.244 6 S C -0.716 173.886 174.600 0.004 0.000 1.115 6 S CA 0.544 58.746 58.200 0.004 0.000 0.820 6 S CB 0.401 63.602 63.200 0.003 0.000 0.964 6 S HN 0.534 8.848 8.310 0.006 0.000 0.508 7 G N 0.980 109.783 108.800 0.005 0.000 3.453 7 G HA2 0.174 4.137 3.960 0.006 0.000 0.165 7 G HA3 0.174 4.137 3.960 0.005 0.000 0.165 7 G C -1.282 173.623 174.900 0.008 0.000 1.220 7 G CA 0.530 45.634 45.100 0.006 0.000 1.305 7 G HN -0.104 8.190 8.290 0.006 0.000 0.695 8 R N 0.227 120.733 120.500 0.010 0.000 4.061 8 R HA 0.096 4.444 4.340 0.013 0.000 0.064 8 R C -0.968 175.342 176.300 0.017 0.000 0.748 8 R CA -0.474 55.634 56.100 0.014 0.000 2.017 8 R CB 1.385 31.693 30.300 0.014 0.000 1.493 8 R HN 0.076 8.352 8.270 0.009 0.000 0.437 9 S N 0.082 115.793 115.700 0.019 0.000 3.278 9 S HA -0.135 4.350 4.470 0.024 0.000 0.857 9 S C -1.893 172.731 174.600 0.040 0.000 1.108 9 S CA 0.536 58.752 58.200 0.026 0.000 1.109 9 S CB 0.385 63.598 63.200 0.021 0.000 0.774 9 S HN -0.286 8.034 8.310 0.016 0.000 0.261 10 A N 3.681 126.537 122.820 0.061 0.000 2.509 10 A HA 0.175 4.531 4.320 0.062 0.000 0.282 10 A C -2.273 175.397 177.584 0.143 0.000 1.054 10 A CA 0.714 52.794 52.037 0.073 0.000 0.820 10 A CB 1.211 20.239 19.000 0.046 0.000 1.333 10 A HN 0.095 8.286 8.150 0.068 0.000 0.409 11 H N 5.060 124.131 119.070 0.003 0.000 3.143 11 H HA 0.013 4.571 4.556 0.003 0.000 0.303 11 H C -1.352 173.977 175.328 0.002 0.000 1.109 11 H CA 0.446 56.495 56.048 0.002 0.000 1.494 11 H CB 0.878 30.641 29.762 0.001 0.000 2.132 11 H HN 0.087 8.435 8.280 0.113 0.000 0.433 12 L N 2.387 123.401 121.223 -0.347 0.000 0.596 12 L HA -0.331 3.868 4.340 -0.235 0.000 0.356 12 L C -0.814 176.023 176.870 -0.056 0.000 0.994 12 L CA 0.378 55.098 54.840 -0.201 0.000 1.223 12 L CB 1.016 43.010 42.059 -0.107 0.000 0.044 12 L HN 0.283 8.237 8.230 -0.460 0.000 0.093 13 R N -0.523 119.956 120.500 -0.035 0.000 2.740 13 R HA -0.127 4.207 4.340 -0.010 0.000 0.263 13 R C -0.986 175.319 176.300 0.007 0.000 0.997 13 R CA 0.649 56.744 56.100 -0.009 0.000 1.108 13 R CB 0.353 30.650 30.300 -0.004 0.000 0.969 13 R HN -0.186 8.058 8.270 -0.042 0.000 0.431 14 V N 1.502 121.423 119.914 0.012 0.000 2.432 14 V HA -0.041 4.090 4.120 0.018 0.000 0.275 14 V C -0.828 175.266 176.094 -0.001 0.000 1.043 14 V CA -0.948 61.361 62.300 0.014 0.000 0.925 14 V CB 1.408 33.245 31.823 0.024 0.000 0.985 14 V HN 0.126 8.325 8.190 0.016 0.000 0.466 15 R N 7.638 128.133 120.500 -0.008 0.000 2.325 15 R HA -0.049 4.267 4.340 -0.041 0.000 0.323 15 R C -0.793 175.477 176.300 -0.051 0.000 1.177 15 R CA -0.073 56.008 56.100 -0.031 0.000 1.018 15 R CB -0.523 29.762 30.300 -0.023 0.000 1.070 15 R HN 0.398 8.669 8.270 0.002 0.000 0.495 16 Q N 3.767 123.513 119.800 -0.090 0.000 2.221 16 Q HA 0.112 4.411 4.340 -0.069 0.000 0.242 16 Q C -1.323 174.571 176.000 -0.176 0.000 0.940 16 Q CA -0.919 54.810 55.803 -0.124 0.000 0.896 16 Q CB 2.038 30.676 28.738 -0.167 0.000 1.226 16 Q HN -0.144 8.063 8.270 -0.105 0.000 0.463 17 L N 1.576 122.713 121.223 -0.144 0.000 2.312 17 L HA 0.206 4.458 4.340 -0.147 0.000 0.281 17 L C -1.692 175.069 176.870 -0.181 0.000 1.070 17 L CA -2.885 51.871 54.840 -0.140 0.000 0.805 17 L CB 0.887 42.897 42.059 -0.082 0.000 1.174 17 L HN 0.113 8.284 8.230 -0.098 0.000 0.434 18 P HA 0.355 4.969 4.420 -0.188 -0.307 0.276 18 P C -0.166 177.106 177.300 -0.047 0.000 1.264 18 P CA -0.986 62.023 63.100 -0.153 0.000 0.769 18 P CB 0.147 31.740 31.700 -0.178 0.000 0.840 19 H N 7.184 126.219 119.070 -0.057 0.000 2.801 19 H HA -0.135 4.562 4.556 -0.030 -0.159 0.377 19 H C -1.178 174.131 175.328 -0.031 0.000 1.304 19 H CA -0.278 55.766 56.048 -0.007 0.000 1.451 19 H CB 1.459 31.270 29.762 0.082 0.000 1.474 19 H HN -0.602 7.837 8.280 0.264 0.000 0.620 20 A N -0.674 121.788 122.820 -0.596 0.000 2.429 20 A HA 0.018 4.207 4.320 -0.421 -0.122 0.242 20 A C -1.489 175.636 177.584 -0.765 0.000 1.088 20 A CA -1.868 49.833 52.037 -0.560 0.000 0.784 20 A CB -0.271 18.540 19.000 -0.315 0.000 1.038 20 A HN 0.213 8.151 8.150 -0.354 0.000 0.501 21 P HA 0.032 4.515 4.420 0.106 0.000 0.274 21 P C -1.897 175.444 177.300 0.068 0.000 1.237 21 P CA -0.689 62.420 63.100 0.016 0.000 0.793 21 P CB 1.162 32.935 31.700 0.123 0.000 0.977 22 E N -1.134 119.209 120.200 0.239 0.000 2.405 22 E HA 0.042 4.497 4.350 0.174 0.000 0.249 22 E C -0.161 176.620 176.600 0.302 0.000 1.028 22 E CA -1.890 54.656 56.400 0.244 0.000 0.897 22 E CB 2.589 32.459 29.700 0.282 0.000 1.262 22 E HN -0.356 8.197 8.360 0.321 0.000 0.442 23 H N -0.958 118.199 119.070 0.145 0.000 2.445 23 H HA -0.170 4.451 4.556 0.108 0.000 0.322 23 H C -1.834 173.595 175.328 0.169 0.000 1.053 23 H CA 0.366 56.492 56.048 0.128 0.000 1.109 23 H CB -1.453 28.367 29.762 0.097 0.000 1.546 23 H HN 0.347 8.743 8.280 0.193 0.000 0.397 24 P HA 0.184 4.909 4.420 0.318 -0.113 0.237 24 P C -1.621 175.804 177.300 0.207 0.000 1.788 24 P CA -0.116 63.121 63.100 0.229 0.000 1.061 24 P CB -1.013 30.778 31.700 0.151 0.000 1.967 25 V N 2.454 122.515 119.914 0.245 0.000 2.481 25 V HA 0.153 4.376 4.120 0.172 0.000 0.286 25 V C -1.774 174.460 176.094 0.234 0.000 1.042 25 V CA -0.935 61.492 62.300 0.211 0.000 0.928 25 V CB 1.885 33.839 31.823 0.220 0.000 0.986 25 V HN 0.297 8.629 8.190 0.293 0.034 0.462 26 A N 6.316 129.273 122.820 0.227 0.000 2.357 26 A HA 0.734 5.352 4.320 0.269 -0.137 0.295 26 A C -1.286 176.424 177.584 0.210 0.000 1.121 26 A CA -1.151 51.053 52.037 0.278 0.000 0.742 26 A CB 1.726 20.991 19.000 0.441 0.000 1.181 26 A HN 0.334 8.600 8.150 0.193 0.000 0.454 27 T N 0.909 115.569 114.554 0.177 0.000 2.908 27 T HA 0.401 4.828 4.350 0.128 0.000 0.290 27 T C -0.512 174.265 174.700 0.129 0.000 1.034 27 T CA -2.838 59.342 62.100 0.132 0.000 1.010 27 T CB 2.419 71.345 68.868 0.098 0.000 1.068 27 T HN 0.260 8.602 8.240 0.170 0.000 0.481 28 L N 1.616 122.903 121.223 0.107 0.000 2.461 28 L HA -0.174 4.236 4.340 0.116 0.000 0.259 28 L C 0.203 177.116 176.870 0.072 0.000 1.248 28 L CA 0.990 55.887 54.840 0.095 0.000 0.823 28 L CB 0.694 42.801 42.059 0.079 0.000 1.111 28 L HN 0.414 8.702 8.230 0.096 0.000 0.516 29 S N -0.201 115.535 115.700 0.059 0.000 2.466 29 S HA 0.222 4.714 4.470 0.038 0.000 0.313 29 S C 0.216 174.835 174.600 0.032 0.000 1.078 29 S CA -1.181 57.043 58.200 0.040 0.000 1.115 29 S CB 0.124 63.344 63.200 0.033 0.000 1.006 29 S HN -0.008 8.339 8.310 0.061 0.000 0.487 30 T N 7.300 121.872 114.554 0.029 0.000 4.492 30 T HA -0.037 4.329 4.350 0.026 0.000 0.222 30 T C -0.573 174.137 174.700 0.017 0.000 0.836 30 T CA 1.409 63.523 62.100 0.023 0.000 0.900 30 T CB -1.675 67.206 68.868 0.022 0.000 1.399 30 T HN 0.614 8.872 8.240 0.029 0.000 0.877 31 V N -0.162 119.762 119.914 0.017 0.000 3.800 31 V HA -0.035 4.091 4.120 0.011 0.000 0.186 31 V C -1.719 174.383 176.094 0.013 0.000 1.543 31 V CA 1.110 63.417 62.300 0.012 0.000 0.965 31 V CB 1.739 33.567 31.823 0.008 0.000 1.019 31 V HN 0.435 8.561 8.190 0.021 0.076 0.544 32 E N 1.138 121.347 120.200 0.014 0.000 2.146 32 E HA 0.092 4.449 4.350 0.012 0.000 0.282 32 E C -1.164 175.447 176.600 0.020 0.000 0.989 32 E CA -1.480 54.928 56.400 0.014 0.000 0.799 32 E CB 0.601 30.308 29.700 0.011 0.000 1.088 32 E HN -0.480 7.890 8.360 0.016 0.000 0.397 33 R N 4.376 124.888 120.500 0.019 0.000 2.491 33 R HA -0.115 4.242 4.340 0.027 0.000 0.283 33 R C 0.398 176.712 176.300 0.024 0.000 1.072 33 R CA 0.078 56.192 56.100 0.023 0.000 1.048 33 R CB 0.409 30.722 30.300 0.022 0.000 0.983 33 R HN 0.303 8.583 8.270 0.016 0.000 0.450 34 R N -4.098 116.421 120.500 0.031 0.000 3.332 34 R HA -0.390 3.975 4.340 0.041 0.000 0.263 34 R C -2.012 174.295 176.300 0.012 0.000 1.053 34 R CA 0.813 56.930 56.100 0.028 0.000 0.705 34 R CB -1.937 28.379 30.300 0.027 0.000 1.166 34 R HN 0.433 8.726 8.270 0.038 0.000 0.427 35 A N -4.611 118.223 122.820 0.024 0.000 2.488 35 A HA 0.972 5.567 4.320 0.012 -0.268 0.298 35 A C -2.227 175.390 177.584 0.056 0.000 1.044 35 A CA -1.390 50.662 52.037 0.025 0.000 0.693 35 A CB 3.832 22.843 19.000 0.017 0.000 1.272 35 A HN -0.543 7.628 8.150 0.035 0.000 0.402 36 I N 0.052 120.674 120.570 0.086 0.000 2.509 36 I HA 0.127 4.432 4.170 0.124 -0.061 0.293 36 I C -1.619 174.554 176.117 0.094 0.000 1.020 36 I CA -0.977 60.413 61.300 0.150 0.000 1.088 36 I CB 3.556 41.752 38.000 0.326 0.000 1.267 36 I HN -0.177 8.078 8.210 0.075 0.000 0.430 37 N N 6.297 125.051 118.700 0.089 0.000 2.437 37 N HA 0.195 5.038 4.740 0.016 -0.094 0.243 37 N C -1.513 174.044 175.510 0.078 0.000 1.041 37 N CA -0.342 52.737 53.050 0.049 0.000 0.940 37 N CB 1.221 39.730 38.487 0.037 0.000 1.133 37 N HN 0.866 9.202 8.380 0.105 0.106 0.506 38 L N 6.793 128.040 121.223 0.041 0.000 2.305 38 L HA 0.276 4.723 4.340 0.178 0.000 0.281 38 L C -0.979 176.021 176.870 0.216 0.000 1.085 38 L CA -0.669 54.246 54.840 0.126 0.000 0.813 38 L CB 1.697 43.719 42.059 -0.062 0.000 1.157 38 L HN 1.217 9.321 8.230 -0.017 0.116 0.436 39 T N 2.222 116.933 114.554 0.262 0.000 2.921 39 T HA 0.682 5.091 4.350 -0.157 -0.154 0.297 39 T C -1.406 173.477 174.700 0.305 0.000 1.013 39 T CA -1.622 60.543 62.100 0.108 0.000 0.990 39 T CB 2.009 70.887 68.868 0.017 0.000 1.023 39 T HN 0.891 9.303 8.240 0.287 0.000 0.447 40 W N 1.711 123.023 121.300 0.020 0.000 3.039 40 W HA 0.881 5.859 4.660 0.108 -0.254 0.354 40 W C -1.901 174.647 176.519 0.048 0.000 1.206 40 W CA -2.624 54.755 57.345 0.057 0.000 1.134 40 W CB 2.172 31.657 29.460 0.040 0.000 1.493 40 W HN 0.965 8.777 8.180 -0.614 0.000 0.591 41 T N 0.995 115.710 114.554 0.268 0.000 2.943 41 T HA 0.088 4.425 4.350 -0.022 0.000 0.284 41 T C -0.974 173.863 174.700 0.229 0.000 1.015 41 T CA -1.028 61.156 62.100 0.141 0.000 1.042 41 T CB 1.255 70.242 68.868 0.197 0.000 1.055 41 T HN 0.644 9.098 8.240 0.426 0.042 0.500 42 K N 3.646 124.126 120.400 0.133 0.000 2.338 42 K HA 0.117 4.595 4.320 0.263 0.000 0.290 42 K C -1.359 175.414 176.600 0.288 0.000 1.069 42 K CA -2.327 54.078 56.287 0.197 0.000 0.941 42 K CB -0.420 32.139 32.500 0.098 0.000 1.023 42 K HN 0.169 8.453 8.250 0.057 0.000 0.477 43 P HA 0.109 4.906 4.420 0.627 0.000 0.274 43 P C -1.353 176.203 177.300 0.426 0.000 1.246 43 P CA -1.303 62.095 63.100 0.496 0.000 0.795 43 P CB 0.933 32.847 31.700 0.356 0.000 1.006 44 F N 2.318 122.411 119.950 0.239 0.000 2.504 44 F HA -0.181 4.383 4.527 0.060 0.000 0.365 44 F C 0.043 175.898 175.800 0.091 0.000 1.140 44 F CA -1.845 56.205 58.000 0.082 0.000 1.077 44 F CB 0.144 39.123 39.000 -0.034 0.000 1.106 44 F HN -0.085 8.562 8.300 0.577 0.000 0.578 45 D N 7.531 127.964 120.400 0.056 0.000 2.230 45 D HA -0.333 4.277 4.640 -0.051 0.000 0.189 45 D C 0.542 176.541 176.300 -0.502 0.000 1.006 45 D CA 2.031 55.948 54.000 -0.139 0.000 0.853 45 D CB -0.072 40.709 40.800 -0.033 0.000 0.959 45 D HN -0.153 8.370 8.370 0.256 0.000 0.449 46 G N -1.154 107.047 108.800 -0.997 0.000 2.797 46 G HA2 -0.278 2.453 3.960 -2.049 0.000 0.192 46 G HA3 -0.278 3.335 3.960 -0.778 -0.119 0.192 46 G C -0.606 174.046 174.900 -0.413 0.000 1.101 46 G CA -0.494 43.948 45.100 -1.096 0.000 0.930 46 G HN -0.083 7.669 8.290 -0.898 0.000 0.512 47 N N -1.958 116.620 118.700 -0.202 0.000 1.861 47 N HA -0.479 4.292 4.740 0.051 0.000 0.216 47 N C -0.330 175.154 175.510 -0.044 0.000 0.784 47 N CA 2.801 55.831 53.050 -0.033 0.000 4.053 47 N CB -0.891 37.580 38.487 -0.027 0.000 0.716 47 N HN 0.101 8.474 8.380 -0.124 -0.068 0.274 48 S N 1.202 116.849 115.700 -0.087 0.000 2.616 48 S HA 0.295 4.745 4.470 -0.033 0.000 0.277 48 S C -2.471 172.093 174.600 -0.060 0.000 1.234 48 S CA -1.566 56.598 58.200 -0.060 0.000 1.028 48 S CB 1.230 64.393 63.200 -0.062 0.000 0.988 48 S HN 0.024 8.160 8.310 -0.135 0.093 0.522 49 P HA 0.132 4.552 4.420 0.000 0.000 0.274 49 P C -1.442 175.850 177.300 -0.013 0.000 1.231 49 P CA -0.609 62.486 63.100 -0.007 0.000 0.790 49 P CB 0.784 32.489 31.700 0.009 0.000 0.951 50 L N -0.037 121.195 121.223 0.015 0.000 2.476 50 L HA -0.239 4.072 4.340 -0.048 0.000 0.255 50 L C 0.165 177.053 176.870 0.029 0.000 1.218 50 L CA 0.709 55.559 54.840 0.015 0.000 0.819 50 L CB 0.501 42.624 42.059 0.108 0.000 1.119 50 L HN -0.147 8.110 8.230 0.044 0.000 0.485 51 I N -2.673 117.905 120.570 0.014 0.000 3.650 51 I HA 0.246 4.436 4.170 0.033 0.000 0.261 51 I C -1.073 175.086 176.117 0.071 0.000 1.154 51 I CA 0.830 62.144 61.300 0.024 0.000 1.418 51 I CB 2.588 40.581 38.000 -0.012 0.000 1.539 51 I HN 0.913 9.002 8.210 -0.032 0.102 0.449 52 R N -5.537 114.999 120.500 0.061 0.000 2.762 52 R HA 0.441 5.109 4.340 0.258 -0.174 0.271 52 R C -3.051 173.320 176.300 0.119 0.000 1.038 52 R CA -1.545 54.646 56.100 0.151 0.000 0.906 52 R CB 3.004 33.343 30.300 0.066 0.000 1.259 52 R HN -0.497 7.752 8.270 -0.034 0.000 0.457 53 Y N -3.558 116.693 120.300 -0.081 0.000 2.545 53 Y HA 0.333 4.855 4.550 -0.210 -0.098 0.348 53 Y C -0.844 174.956 175.900 -0.167 0.000 1.002 53 Y CA -1.142 56.860 58.100 -0.164 0.000 1.039 53 Y CB 4.626 42.985 38.460 -0.167 0.000 1.271 53 Y HN -0.485 7.961 8.280 0.277 0.000 0.467 54 I N 0.335 120.824 120.570 -0.135 0.000 2.428 54 I HA 0.335 4.718 4.170 0.000 -0.213 0.279 54 I C -1.247 174.852 176.117 -0.031 0.000 1.040 54 I CA -1.131 60.133 61.300 -0.059 0.000 1.171 54 I CB 1.337 39.324 38.000 -0.022 0.000 1.312 54 I HN -0.021 7.995 8.210 -0.323 0.000 0.470 55 L N 8.734 129.946 121.223 -0.020 0.000 2.268 55 L HA 0.309 4.748 4.340 -0.051 -0.130 0.289 55 L C -1.959 174.984 176.870 0.123 0.000 1.064 55 L CA -1.124 53.701 54.840 -0.024 0.000 0.824 55 L CB 0.163 42.126 42.059 -0.160 0.000 1.202 55 L HN 0.126 8.346 8.230 -0.017 0.000 0.433 56 E N 7.417 127.743 120.200 0.211 0.000 2.175 56 E HA 0.319 4.962 4.350 0.251 -0.142 0.278 56 E C -1.555 175.314 176.600 0.448 0.000 0.969 56 E CA -1.184 55.386 56.400 0.282 0.000 0.796 56 E CB 2.543 32.373 29.700 0.216 0.000 1.104 56 E HN 0.230 8.621 8.360 0.212 0.096 0.395 57 M N 6.497 126.367 119.600 0.451 0.000 2.363 57 M HA 0.490 5.505 4.480 0.566 -0.195 0.343 57 M C -1.888 174.611 176.300 0.332 0.000 1.165 57 M CA -0.887 54.691 55.300 0.463 0.000 1.046 57 M CB 3.417 36.260 32.600 0.406 0.000 1.648 57 M HN -0.141 8.357 8.290 0.347 0.000 0.452 58 S N 3.440 119.240 115.700 0.166 0.000 2.667 58 S HA 0.398 4.738 4.470 -0.216 0.000 0.304 58 S C -0.472 174.019 174.600 -0.183 0.000 1.135 58 S CA -1.993 56.070 58.200 -0.227 0.000 1.125 58 S CB 0.756 63.374 63.200 -0.970 0.000 0.996 58 S HN 0.227 8.526 8.310 0.181 0.119 0.474 59 E N 7.049 127.167 120.200 -0.137 0.000 3.056 59 E HA -0.150 4.133 4.350 -0.314 -0.122 0.275 59 E C 0.431 176.860 176.600 -0.284 0.000 1.468 59 E CA -0.097 56.162 56.400 -0.234 0.000 1.219 59 E CB 0.744 30.341 29.700 -0.173 0.000 1.119 59 E HN 0.325 8.630 8.360 -0.092 0.000 0.710 60 N N 0.752 119.268 118.700 -0.308 0.000 2.396 60 N HA -0.268 4.330 4.740 -0.237 0.000 0.287 60 N C -0.498 174.893 175.510 -0.198 0.000 1.316 60 N CA 1.741 54.648 53.050 -0.239 0.000 0.972 60 N CB -1.301 37.060 38.487 -0.211 0.000 1.341 60 N HN 0.349 8.506 8.380 -0.371 0.000 0.487 61 N N -1.171 117.404 118.700 -0.209 0.000 2.714 61 N HA -0.384 4.223 4.740 -0.221 0.000 0.250 61 N C -1.386 173.992 175.510 -0.220 0.000 1.117 61 N CA 0.893 53.821 53.050 -0.202 0.000 0.719 61 N CB -0.616 37.783 38.487 -0.147 0.000 1.081 61 N HN -0.001 8.247 8.380 -0.220 0.000 0.557 62 A N -1.660 121.008 122.820 -0.254 0.000 2.304 62 A HA 0.378 4.591 4.320 -0.177 0.000 0.301 62 A C -2.711 174.670 177.584 -0.337 0.000 1.132 62 A CA -1.938 49.963 52.037 -0.227 0.000 0.819 62 A CB 0.930 19.832 19.000 -0.164 0.000 1.094 62 A HN 0.113 7.937 8.150 -0.272 0.162 0.492 63 P HA 0.060 4.210 4.420 -0.450 0.000 0.275 63 P C -0.554 176.623 177.300 -0.204 0.000 1.228 63 P CA -0.553 62.377 63.100 -0.284 0.000 0.786 63 P CB 0.723 32.344 31.700 -0.131 0.000 0.927 64 W N 0.798 122.069 121.300 -0.048 0.000 2.611 64 W HA -0.201 4.594 4.660 -0.020 -0.148 0.346 64 W C 0.266 176.771 176.519 -0.023 0.000 1.365 64 W CA 0.256 57.572 57.345 -0.048 0.000 1.313 64 W CB -0.380 29.005 29.460 -0.126 0.000 1.351 64 W HN -0.113 7.775 8.180 -0.487 0.000 0.576 65 T N 4.937 119.629 114.554 0.230 0.000 2.772 65 T HA 0.258 4.682 4.350 0.124 0.000 0.288 65 T C -0.581 174.220 174.700 0.168 0.000 0.994 65 T CA -1.547 60.645 62.100 0.153 0.000 0.951 65 T CB 1.005 69.938 68.868 0.108 0.000 0.933 65 T HN 0.466 8.867 8.240 0.269 0.000 0.447 66 V N 9.510 129.505 119.914 0.135 0.000 2.442 66 V HA -0.275 3.936 4.120 0.151 0.000 0.272 66 V C -0.749 175.410 176.094 0.108 0.000 0.989 66 V CA 1.662 64.037 62.300 0.126 0.000 1.123 66 V CB -1.148 30.735 31.823 0.100 0.000 1.008 66 V HN 0.814 9.073 8.190 0.115 0.000 0.469 67 L N 7.330 128.626 121.223 0.121 0.000 2.116 67 L HA -0.047 4.348 4.340 0.091 0.000 0.200 67 L C 0.214 177.122 176.870 0.063 0.000 1.084 67 L CA 1.940 56.838 54.840 0.098 0.000 0.766 67 L CB 0.767 42.902 42.059 0.127 0.000 0.930 67 L HN -0.173 8.144 8.230 0.145 0.000 0.453 68 L N -2.694 118.559 121.223 0.050 0.000 2.276 68 L HA 0.191 4.549 4.340 0.029 0.000 0.286 68 L C -1.374 175.517 176.870 0.034 0.000 1.024 68 L CA -1.298 53.559 54.840 0.028 0.000 0.826 68 L CB 0.837 42.896 42.059 0.001 0.000 1.211 68 L HN -0.624 7.639 8.230 0.056 0.000 0.422 69 A N 6.045 128.887 122.820 0.037 0.000 1.862 69 A HA -0.131 4.212 4.320 0.039 0.000 0.211 69 A C -0.399 177.204 177.584 0.032 0.000 1.220 69 A CA 1.790 53.848 52.037 0.035 0.000 0.616 69 A CB 0.619 19.639 19.000 0.034 0.000 0.878 69 A HN 0.425 8.596 8.150 0.035 0.000 0.453 70 S N -0.951 114.768 115.700 0.032 0.000 2.485 70 S HA -0.026 4.467 4.470 0.039 0.000 0.312 70 S C -0.656 173.971 174.600 0.044 0.000 1.102 70 S CA -0.182 58.040 58.200 0.036 0.000 1.066 70 S CB -1.013 62.203 63.200 0.027 0.000 1.102 70 S HN -0.238 8.089 8.310 0.029 0.000 0.519 71 V N 4.978 124.934 119.914 0.070 0.000 2.769 71 V HA 0.121 4.269 4.120 0.046 0.000 0.312 71 V C -2.045 174.102 176.094 0.089 0.000 1.061 71 V CA -1.624 60.720 62.300 0.073 0.000 0.931 71 V CB 3.696 35.564 31.823 0.075 0.000 1.010 71 V HN -0.566 7.679 8.190 0.092 0.000 0.433 72 D N 4.814 125.237 120.400 0.039 0.000 2.425 72 D HA 0.070 4.738 4.640 0.046 0.000 0.247 72 D C -0.207 176.081 176.300 -0.019 0.000 1.147 72 D CA 0.550 54.563 54.000 0.021 0.000 0.879 72 D CB 0.793 41.586 40.800 -0.012 0.000 1.179 72 D HN 0.316 8.701 8.370 0.025 0.000 0.456 73 P HA -0.008 4.488 4.420 0.127 0.000 0.225 73 P C -0.367 176.944 177.300 0.018 0.000 1.156 73 P CA 0.890 64.091 63.100 0.167 0.000 0.787 73 P CB 0.601 32.479 31.700 0.296 0.000 0.802 74 K N -4.620 115.771 120.400 -0.014 0.000 2.459 74 K HA -0.045 4.265 4.320 -0.018 0.000 0.193 74 K C -0.640 175.889 176.600 -0.118 0.000 1.030 74 K CA 0.258 56.520 56.287 -0.042 0.000 1.026 74 K CB 0.014 32.500 32.500 -0.024 0.000 0.809 74 K HN 0.204 8.428 8.250 -0.001 0.025 0.504 75 A N -0.412 122.313 122.820 -0.158 0.000 2.310 75 A HA 0.139 4.317 4.320 -0.237 0.000 0.299 75 A C -1.029 176.297 177.584 -0.430 0.000 1.147 75 A CA -0.326 51.572 52.037 -0.232 0.000 0.818 75 A CB 1.199 20.119 19.000 -0.132 0.000 1.096 75 A HN -0.722 7.157 8.150 -0.138 0.188 0.495 76 T N -4.336 109.751 114.554 -0.778 0.000 3.040 76 T HA 0.043 3.199 4.350 -1.990 0.000 0.266 76 T C -1.542 171.616 174.700 -2.571 0.000 1.005 76 T CA -0.254 60.866 62.100 -1.634 0.000 0.906 76 T CB 0.429 68.754 68.868 -0.904 0.000 1.082 76 T HN 0.090 7.966 8.240 -0.606 0.000 0.531 77 S N 0.685 115.484 115.700 -1.503 0.000 2.546 77 S HA 0.723 4.737 4.470 -0.938 -0.107 0.274 77 S C -1.584 172.941 174.600 -0.124 0.000 1.121 77 S CA -1.575 56.154 58.200 -0.785 0.000 0.887 77 S CB 3.409 66.372 63.200 -0.394 0.000 1.094 77 S HN -0.727 7.008 8.310 -0.882 0.046 0.474 78 V N 0.465 120.492 119.914 0.189 0.000 3.114 78 V HA 0.364 4.514 4.120 0.050 0.000 0.308 78 V C -1.890 174.195 176.094 -0.015 0.000 1.168 78 V CA -2.414 59.951 62.300 0.109 0.000 1.015 78 V CB 4.757 36.675 31.823 0.159 0.000 1.050 78 V HN 0.559 8.806 8.190 0.280 0.111 0.433 79 T N 8.972 123.500 114.554 -0.043 0.000 2.786 79 T HA 0.699 5.265 4.350 -0.060 -0.252 0.283 79 T C -0.922 173.734 174.700 -0.072 0.000 0.992 79 T CA -1.099 60.969 62.100 -0.054 0.000 0.954 79 T CB 1.110 69.964 68.868 -0.024 0.000 0.934 79 T HN -0.001 8.222 8.240 -0.028 0.000 0.440 80 V N 9.138 128.997 119.914 -0.091 0.000 2.353 80 V HA 0.025 4.111 4.120 -0.057 0.000 0.264 80 V C -1.244 174.844 176.094 -0.010 0.000 1.049 80 V CA -0.303 61.969 62.300 -0.046 0.000 0.896 80 V CB -0.310 31.531 31.823 0.030 0.000 1.025 80 V HN 0.535 8.670 8.190 -0.090 0.000 0.475 81 K N 6.518 126.910 120.400 -0.014 0.000 2.095 81 K HA 0.377 4.836 4.320 -0.011 -0.145 0.252 81 K C 0.702 177.292 176.600 -0.017 0.000 0.977 81 K CA -1.034 55.246 56.287 -0.012 0.000 0.900 81 K CB 1.223 33.720 32.500 -0.004 0.000 1.060 81 K HN 0.091 8.332 8.250 -0.015 0.000 0.449 82 G N 1.913 110.705 108.800 -0.013 0.000 2.587 82 G HA2 -0.418 3.547 3.960 0.008 0.000 0.274 82 G HA3 -0.418 3.545 3.960 0.005 0.000 0.274 82 G C -1.725 173.157 174.900 -0.030 0.000 1.046 82 G CA 0.256 45.353 45.100 -0.005 0.000 1.308 82 G HN 0.252 8.538 8.290 -0.007 0.000 0.529 83 L N 0.067 121.268 121.223 -0.036 0.000 2.309 83 L HA 0.239 4.540 4.340 -0.065 0.000 0.261 83 L C -1.614 175.341 176.870 0.142 0.000 1.021 83 L CA -1.834 52.965 54.840 -0.068 0.000 0.823 83 L CB 3.891 45.709 42.059 -0.403 0.000 1.366 83 L HN -0.478 7.746 8.230 -0.009 0.000 0.423 84 V N 1.033 121.174 119.914 0.378 0.000 2.465 84 V HA 0.271 4.483 4.120 0.152 0.000 0.279 84 V C -2.303 173.929 176.094 0.229 0.000 1.045 84 V CA -3.184 59.264 62.300 0.248 0.000 0.938 84 V CB 0.777 32.705 31.823 0.175 0.000 0.986 84 V HN 0.763 9.422 8.190 0.782 0.000 0.467 85 P HA -0.008 4.509 4.420 0.111 -0.031 0.279 85 P C -0.716 176.615 177.300 0.052 0.000 1.239 85 P CA -0.804 62.349 63.100 0.089 0.000 0.789 85 P CB 0.508 32.244 31.700 0.060 0.000 0.933 86 A N -0.450 122.395 122.820 0.042 0.000 2.876 86 A HA -0.339 4.104 4.320 0.009 -0.117 0.287 86 A C -1.269 176.295 177.584 -0.033 0.000 1.455 86 A CA 1.294 53.335 52.037 0.007 0.000 0.744 86 A CB -1.259 17.742 19.000 0.002 0.000 1.041 86 A HN -0.145 7.847 8.150 0.058 0.193 0.500 87 R N -3.070 117.398 120.500 -0.052 0.000 2.668 87 R HA 0.210 4.448 4.340 -0.169 0.000 0.272 87 R C -1.357 174.776 176.300 -0.280 0.000 1.019 87 R CA -1.774 54.207 56.100 -0.198 0.000 0.894 87 R CB 4.204 34.322 30.300 -0.303 0.000 1.228 87 R HN -0.517 7.758 8.270 0.008 0.000 0.460 88 S N 1.871 117.369 115.700 -0.336 0.000 2.584 88 S HA 0.438 4.968 4.470 -0.144 -0.147 0.273 88 S C -0.881 173.415 174.600 -0.507 0.000 1.311 88 S CA 1.021 59.052 58.200 -0.280 0.000 1.034 88 S CB 0.989 64.073 63.200 -0.193 0.000 0.939 88 S HN 0.218 8.501 8.310 -0.306 -0.157 0.513 89 Y N 1.591 121.788 120.300 -0.172 0.000 2.396 89 Y HA 0.131 4.530 4.550 -0.252 0.000 0.332 89 Y C -1.903 173.746 175.900 -0.418 0.000 1.034 89 Y CA -0.521 57.398 58.100 -0.301 0.000 1.057 89 Y CB 4.094 42.347 38.460 -0.345 0.000 1.220 89 Y HN 1.172 9.310 8.280 -0.047 0.114 0.440 90 Q N 0.949 120.630 119.800 -0.199 0.000 2.301 90 Q HA 0.424 4.695 4.340 -0.114 0.000 0.267 90 Q C -1.202 174.736 176.000 -0.103 0.000 1.035 90 Q CA -1.094 54.650 55.803 -0.099 0.000 0.856 90 Q CB 4.212 33.018 28.738 0.113 0.000 1.337 90 Q HN 0.250 8.341 8.270 -0.111 0.112 0.450 91 F N 0.020 120.135 119.950 0.275 0.000 2.576 91 F HA 0.522 5.321 4.527 0.227 -0.136 0.313 91 F C -1.686 174.171 175.800 0.095 0.000 1.078 91 F CA -2.019 56.095 58.000 0.191 0.000 0.921 91 F CB 4.596 43.670 39.000 0.124 0.000 1.232 91 F HN 0.937 9.393 8.300 0.259 0.000 0.459 92 R N -0.953 119.675 120.500 0.213 0.000 2.879 92 R HA 0.362 4.700 4.340 -0.004 0.000 0.291 92 R C -2.473 173.841 176.300 0.023 0.000 1.246 92 R CA -0.126 55.969 56.100 -0.007 0.000 1.083 92 R CB 1.510 31.634 30.300 -0.293 0.000 1.274 92 R HN 0.196 8.630 8.270 0.273 0.000 0.393 93 L N -0.982 120.141 121.223 -0.167 0.000 2.330 93 L HA 1.062 5.562 4.340 -0.166 -0.259 0.271 93 L C -0.608 175.958 176.870 -0.507 0.000 1.013 93 L CA -2.315 52.335 54.840 -0.317 0.000 0.816 93 L CB 3.960 45.714 42.059 -0.509 0.000 1.287 93 L HN -0.230 7.848 8.230 -0.253 0.000 0.435 94 C N -2.258 116.524 119.300 -0.864 0.000 2.564 94 C HA 0.831 4.966 4.460 -0.684 -0.085 0.381 94 C C -0.963 173.509 174.990 -0.863 0.000 1.297 94 C CA -3.829 54.611 59.018 -0.963 0.000 1.846 94 C CB 3.333 30.096 27.740 -1.627 0.000 2.198 94 C HN -0.144 7.542 8.230 -0.908 0.000 0.507 95 A N -1.170 121.176 122.820 -0.791 0.000 2.288 95 A HA 0.280 3.491 4.320 -1.847 0.000 0.320 95 A C -2.000 175.193 177.584 -0.653 0.000 1.217 95 A CA -1.310 50.141 52.037 -0.977 0.000 0.840 95 A CB 1.271 19.927 19.000 -0.575 0.000 1.179 95 A HN 0.026 7.807 8.150 -0.615 0.000 0.504 96 V N 3.617 123.148 119.914 -0.637 0.000 2.487 96 V HA 0.729 4.834 4.120 -0.297 -0.163 0.298 96 V C -1.364 174.591 176.094 -0.231 0.000 1.028 96 V CA -1.672 60.421 62.300 -0.345 0.000 0.860 96 V CB 2.359 34.020 31.823 -0.271 0.000 0.991 96 V HN 0.206 7.874 8.190 -0.870 0.000 0.427 97 N N 6.868 125.470 118.700 -0.164 0.000 2.697 97 N HA 0.286 5.073 4.740 -0.085 -0.098 0.272 97 N C -0.910 174.553 175.510 -0.079 0.000 1.381 97 N CA -1.535 51.451 53.050 -0.107 0.000 0.797 97 N CB 2.461 40.881 38.487 -0.112 0.000 1.523 97 N HN 0.697 8.858 8.380 -0.162 0.121 0.518 98 D N -1.829 118.538 120.400 -0.056 0.000 2.157 98 D HA -0.383 4.236 4.640 -0.035 0.000 0.191 98 D C 1.958 178.231 176.300 -0.046 0.000 1.004 98 D CA 2.951 56.926 54.000 -0.041 0.000 0.854 98 D CB -0.509 40.273 40.800 -0.030 0.000 0.936 98 D HN -0.098 8.243 8.370 -0.048 0.000 0.446 99 V N -0.770 119.110 119.914 -0.057 0.000 2.252 99 V HA -0.358 3.736 4.120 -0.042 0.000 0.249 99 V C 0.614 176.673 176.094 -0.057 0.000 1.056 99 V CA 2.058 64.324 62.300 -0.056 0.000 1.022 99 V CB 0.334 32.114 31.823 -0.071 0.000 0.641 99 V HN -0.164 8.013 8.190 -0.065 -0.026 0.445 100 G N -4.954 103.800 108.800 -0.076 0.000 2.360 100 G HA2 -0.065 3.856 3.960 -0.066 0.000 0.276 100 G HA3 -0.065 3.857 3.960 -0.063 0.000 0.276 100 G C -3.065 171.767 174.900 -0.114 0.000 1.256 100 G CA -0.238 44.816 45.100 -0.077 0.000 0.890 100 G HN -0.220 8.468 8.290 -0.093 -0.453 0.486 101 K N 1.974 122.308 120.400 -0.110 0.000 2.206 101 K HA 0.621 4.973 4.320 -0.223 -0.165 0.264 101 K C -0.026 176.488 176.600 -0.144 0.000 0.967 101 K CA -1.144 55.044 56.287 -0.164 0.000 0.844 101 K CB 1.992 34.401 32.500 -0.152 0.000 1.099 101 K HN 0.142 8.346 8.250 -0.078 0.000 0.441 102 G N 6.738 115.417 108.800 -0.201 0.000 3.056 102 G HA2 0.068 3.974 3.960 -0.090 0.000 0.175 102 G HA3 0.068 4.198 3.960 -0.157 -0.264 0.175 102 G C -1.390 173.438 174.900 -0.120 0.000 1.894 102 G CA 0.343 45.357 45.100 -0.144 0.000 0.910 102 G HN 0.776 8.899 8.290 -0.278 0.000 0.462 103 Q N -2.968 116.735 119.800 -0.161 0.000 2.544 103 Q HA 0.192 4.586 4.340 0.089 0.000 0.291 103 Q C -2.044 173.839 176.000 -0.195 0.000 1.068 103 Q CA -1.707 54.065 55.803 -0.052 0.000 0.785 103 Q CB 2.946 31.687 28.738 0.004 0.000 1.481 103 Q HN -0.161 7.982 8.270 -0.212 0.000 0.430 104 F N -1.830 117.989 119.950 -0.218 0.000 2.399 104 F HA 0.144 4.657 4.527 -0.265 -0.145 0.328 104 F C 0.620 176.280 175.800 -0.234 0.000 1.084 104 F CA -1.105 56.737 58.000 -0.264 0.000 1.053 104 F CB 2.193 40.985 39.000 -0.347 0.000 1.209 104 F HN 0.158 8.729 8.300 0.452 0.000 0.502 105 S N 1.762 117.419 115.700 -0.072 0.000 2.600 105 S HA -0.094 4.336 4.470 -0.066 0.000 0.265 105 S C 0.189 174.767 174.600 -0.037 0.000 1.325 105 S CA 0.226 58.390 58.200 -0.059 0.000 1.002 105 S CB 1.320 64.493 63.200 -0.046 0.000 0.921 105 S HN -0.013 8.222 8.310 -0.124 0.000 0.554 106 K N -0.721 119.678 120.400 -0.001 0.000 2.344 106 K HA -0.176 4.145 4.320 0.002 0.000 0.260 106 K C -0.841 175.787 176.600 0.047 0.000 0.988 106 K CA 0.462 56.761 56.287 0.019 0.000 0.909 106 K CB 0.626 33.149 32.500 0.038 0.000 0.968 106 K HN 0.321 8.578 8.250 0.011 0.000 0.505 107 D N -1.982 118.476 120.400 0.097 0.000 2.349 107 D HA -0.156 4.608 4.640 0.206 0.000 0.266 107 D C 0.489 176.882 176.300 0.156 0.000 1.293 107 D CA 0.327 54.443 54.000 0.194 0.000 0.926 107 D CB -0.634 40.343 40.800 0.294 0.000 1.090 107 D HN -0.040 8.392 8.370 0.103 0.000 0.502 108 T N 0.968 115.628 114.554 0.176 0.000 2.939 108 T HA -0.373 4.178 4.350 0.143 -0.115 0.312 108 T C 0.571 175.348 174.700 0.128 0.000 1.064 108 T CA 1.075 63.276 62.100 0.169 0.000 1.136 108 T CB 0.829 69.850 68.868 0.254 0.000 1.035 108 T HN -0.319 8.046 8.240 0.208 0.000 0.538 109 E N 4.458 124.722 120.200 0.105 0.000 2.900 109 E HA -0.425 3.964 4.350 0.064 0.000 0.259 109 E C 0.237 176.877 176.600 0.066 0.000 0.918 109 E CA 1.340 57.786 56.400 0.076 0.000 0.960 109 E CB 0.368 30.110 29.700 0.070 0.000 0.908 109 E HN 0.345 8.769 8.360 0.106 0.000 0.511 110 R N 4.926 125.451 120.500 0.043 0.000 3.588 110 R HA -0.328 4.017 4.340 0.009 0.000 0.321 110 R C -0.902 175.412 176.300 0.022 0.000 0.664 110 R CA 1.129 57.240 56.100 0.017 0.000 1.038 110 R CB -1.029 29.271 30.300 0.001 0.000 0.907 110 R HN 0.337 8.631 8.270 0.040 0.000 0.358 111 V N 7.579 127.505 119.914 0.021 0.000 2.465 111 V HA 0.066 4.222 4.120 0.059 0.000 0.279 111 V C -1.293 174.829 176.094 0.046 0.000 1.045 111 V CA -0.006 62.322 62.300 0.048 0.000 0.938 111 V CB 1.891 33.757 31.823 0.071 0.000 0.986 111 V HN -0.240 7.949 8.190 -0.001 0.000 0.467 112 S N 5.319 121.053 115.700 0.057 0.000 2.513 112 S HA 0.439 5.102 4.470 0.039 -0.168 0.299 112 S C -1.298 173.358 174.600 0.093 0.000 1.087 112 S CA -1.037 57.194 58.200 0.052 0.000 1.012 112 S CB 2.109 65.317 63.200 0.013 0.000 1.044 112 S HN 0.167 8.513 8.310 0.059 0.000 0.485 113 L N 3.938 125.237 121.223 0.127 0.000 2.421 113 L HA 0.338 4.751 4.340 0.121 0.000 0.263 113 L C -2.300 174.616 176.870 0.077 0.000 1.122 113 L CA -2.083 52.836 54.840 0.131 0.000 0.804 113 L CB 1.452 43.635 42.059 0.206 0.000 1.150 113 L HN 0.390 8.694 8.230 0.124 0.000 0.457 114 P HA 0.031 4.474 4.420 0.039 0.000 0.279 114 P C -1.679 175.645 177.300 0.041 0.000 1.239 114 P CA -0.866 62.262 63.100 0.046 0.000 0.789 114 P CB 0.538 32.263 31.700 0.041 0.000 0.933 115 E N 2.108 122.325 120.200 0.029 0.000 2.392 115 E HA -0.114 4.251 4.350 0.025 0.000 0.264 115 E C -0.845 175.769 176.600 0.023 0.000 1.024 115 E CA 0.835 57.249 56.400 0.023 0.000 0.903 115 E CB 0.890 30.598 29.700 0.014 0.000 0.963 115 E HN 0.208 8.582 8.360 0.024 0.000 0.432 116 S N 4.164 119.878 115.700 0.023 0.000 2.596 116 S HA 0.184 4.667 4.470 0.020 0.000 0.318 116 S C -0.452 174.158 174.600 0.016 0.000 1.097 116 S CA -0.645 57.568 58.200 0.021 0.000 1.080 116 S CB 0.736 63.952 63.200 0.026 0.000 0.991 116 S HN 0.162 8.486 8.310 0.023 0.000 0.471 117 G N 3.942 112.750 108.800 0.013 0.000 2.545 117 G HA2 -0.273 3.693 3.960 0.010 0.000 0.216 117 G HA3 -0.273 3.693 3.960 0.010 0.000 0.216 117 G C -2.962 171.943 174.900 0.008 0.000 1.314 117 G CA -0.837 44.269 45.100 0.010 0.000 0.906 117 G HN 0.237 8.536 8.290 0.014 0.000 0.563 118 P HA 0.159 4.581 4.420 0.004 0.000 0.277 118 P C -1.316 175.986 177.300 0.003 0.000 1.240 118 P CA -0.615 62.487 63.100 0.004 0.000 0.798 118 P CB 0.876 32.578 31.700 0.003 0.000 0.979 119 S N 0.857 116.558 115.700 0.002 0.000 2.509 119 S HA -0.193 4.434 4.470 -0.000 -0.157 0.287 119 S C 0.048 174.646 174.600 -0.002 0.000 1.248 119 S CA 0.733 58.933 58.200 -0.001 0.000 1.089 119 S CB 0.396 63.596 63.200 -0.002 0.000 0.900 119 S HN 0.012 8.323 8.310 0.002 0.000 0.496 120 S N 5.457 121.155 115.700 -0.004 0.000 2.474 120 S HA 0.201 4.668 4.470 -0.005 0.000 0.321 120 S C -0.680 173.914 174.600 -0.010 0.000 1.080 120 S CA -0.128 58.068 58.200 -0.005 0.000 1.106 120 S CB 0.333 63.531 63.200 -0.004 0.000 0.984 120 S HN 0.227 8.535 8.310 -0.003 0.000 0.464 121 G N 0.000 108.794 108.800 -0.010 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 121 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 121 G HN 0.000 8.285 8.290 -0.008 0.000 0.925