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 2ytw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRQA KGKAITKKKY IGIRMMSLTS SKAKELKDRH RDFPDVISGA DATA SEQUENCE YIIEVIPDTP AEAGGLKEND VIISINGQSV VSANDVSDVI KRESTLNMVV DATA SEQUENCE RRGNEDIMIT VIPEEIDP 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 3.978 3.960 0.029 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 S N 2.066 117.782 115.700 0.026 0.000 2.589 2 S HA 0.166 4.656 4.470 0.033 0.000 0.265 2 S C 0.620 175.238 174.600 0.029 0.000 1.342 2 S CA 0.246 58.463 58.200 0.028 0.000 1.005 2 S CB 1.380 64.593 63.200 0.022 0.000 0.909 2 S HN 0.086 8.409 8.310 0.022 0.000 0.555 3 S N 1.470 117.190 115.700 0.032 0.000 2.475 3 S HA 0.099 4.585 4.470 0.027 0.000 0.224 3 S C -0.131 174.482 174.600 0.021 0.000 1.042 3 S CA 1.076 59.293 58.200 0.029 0.000 0.935 3 S CB 0.694 63.916 63.200 0.038 0.000 0.801 3 S HN 0.402 8.732 8.310 0.034 0.000 0.509 4 G N 1.188 110.001 108.800 0.020 0.000 2.404 4 G HA2 -0.118 3.850 3.960 0.013 0.000 0.253 4 G HA3 -0.118 3.850 3.960 0.014 0.000 0.253 4 G C -1.889 173.020 174.900 0.016 0.000 1.253 4 G CA -0.446 44.663 45.100 0.015 0.000 0.917 4 G HN -0.451 7.853 8.290 0.023 0.000 0.480 5 S N 1.219 116.926 115.700 0.013 0.000 2.480 5 S HA 0.437 4.915 4.470 0.013 0.000 0.286 5 S C -0.565 174.044 174.600 0.014 0.000 1.180 5 S CA -0.001 58.206 58.200 0.012 0.000 1.075 5 S CB -0.083 63.122 63.200 0.009 0.000 0.996 5 S HN -0.069 8.248 8.310 0.011 0.000 0.487 6 S N 6.352 122.061 115.700 0.015 0.000 2.548 6 S HA 0.150 4.629 4.470 0.014 0.000 0.168 6 S C -0.105 174.504 174.600 0.015 0.000 1.068 6 S CA 0.482 58.691 58.200 0.016 0.000 1.129 6 S CB 0.154 63.367 63.200 0.021 0.000 1.435 6 S HN 0.360 8.679 8.310 0.014 0.000 0.410 7 G N 2.520 111.327 108.800 0.012 0.000 4.084 7 G HA2 0.195 4.162 3.960 0.011 0.000 0.293 7 G HA3 0.195 4.160 3.960 0.008 0.000 0.293 7 G C -0.670 174.236 174.900 0.010 0.000 1.303 7 G CA -0.304 44.802 45.100 0.010 0.000 1.289 7 G HN 0.185 8.481 8.290 0.011 0.000 0.609 8 R N -0.296 120.211 120.500 0.012 0.000 2.747 8 R HA -0.106 4.240 4.340 0.010 0.000 0.278 8 R C -0.144 176.162 176.300 0.010 0.000 1.153 8 R CA -0.028 56.079 56.100 0.011 0.000 1.206 8 R CB 0.500 30.808 30.300 0.014 0.000 1.161 8 R HN -0.458 7.745 8.270 0.014 0.075 0.589 9 Q N -1.536 118.270 119.800 0.010 0.000 2.422 9 Q HA -0.190 4.155 4.340 0.009 0.000 0.313 9 Q C -1.981 174.022 176.000 0.006 0.000 1.308 9 Q CA 0.147 55.956 55.803 0.009 0.000 0.841 9 Q CB -0.006 28.738 28.738 0.010 0.000 0.948 9 Q HN -0.024 8.252 8.270 0.010 0.000 0.307 10 A N 3.923 126.746 122.820 0.004 0.000 2.282 10 A HA 0.168 4.489 4.320 0.002 0.000 0.324 10 A C -1.302 176.283 177.584 0.001 0.000 1.119 10 A CA -0.745 51.293 52.037 0.003 0.000 0.880 10 A CB 1.636 20.637 19.000 0.003 0.000 1.294 10 A HN -0.049 8.104 8.150 0.005 0.000 0.493 11 K N 0.342 120.742 120.400 -0.001 0.000 2.250 11 K HA -0.169 4.149 4.320 -0.003 0.000 0.277 11 K C 0.360 176.959 176.600 -0.001 0.000 1.091 11 K CA 0.284 56.569 56.287 -0.002 0.000 1.046 11 K CB -0.628 31.870 32.500 -0.003 0.000 0.982 11 K HN 0.189 8.438 8.250 -0.001 0.000 0.429 12 G N 3.660 112.460 108.800 -0.000 0.000 2.890 12 G HA2 0.243 4.204 3.960 0.001 0.000 0.189 12 G HA3 0.243 4.204 3.960 0.002 0.000 0.189 12 G C -1.394 173.506 174.900 -0.000 0.000 1.342 12 G CA -0.172 44.928 45.100 0.001 0.000 1.026 12 G HN 0.008 8.297 8.290 -0.001 0.000 0.579 13 K N -0.265 120.136 120.400 0.001 0.000 2.553 13 K HA 0.284 4.603 4.320 -0.000 0.000 0.250 13 K C -1.628 174.973 176.600 0.002 0.000 0.953 13 K CA -0.079 56.208 56.287 0.001 0.000 0.800 13 K CB 1.578 34.078 32.500 0.000 0.000 1.243 13 K HN 0.084 8.335 8.250 0.002 0.000 0.435 14 A N 3.301 126.122 122.820 0.002 0.000 2.485 14 A HA 0.277 4.599 4.320 0.003 0.000 0.292 14 A C -0.938 176.647 177.584 0.003 0.000 1.147 14 A CA -0.268 51.770 52.037 0.003 0.000 0.750 14 A CB 0.597 19.599 19.000 0.004 0.000 1.331 14 A HN -0.147 8.004 8.150 0.001 0.000 0.419 15 I N -0.980 119.592 120.570 0.004 0.000 2.947 15 I HA 0.068 4.239 4.170 0.002 0.000 0.263 15 I C 0.439 176.558 176.117 0.004 0.000 1.130 15 I CA 1.376 62.678 61.300 0.003 0.000 1.448 15 I CB 0.055 38.057 38.000 0.003 0.000 1.222 15 I HN 0.516 8.728 8.210 0.004 0.000 0.453 16 T N 1.727 116.285 114.554 0.006 0.000 2.810 16 T HA 0.162 4.516 4.350 0.007 0.000 0.277 16 T C -1.184 173.521 174.700 0.009 0.000 0.973 16 T CA -0.649 61.456 62.100 0.007 0.000 0.949 16 T CB 1.248 70.121 68.868 0.008 0.000 1.075 16 T HN -0.444 7.799 8.240 0.006 0.000 0.537 17 K N 0.409 120.817 120.400 0.012 0.000 2.168 17 K HA 0.110 4.437 4.320 0.012 0.000 0.239 17 K C -1.444 175.169 176.600 0.022 0.000 0.999 17 K CA -0.769 55.527 56.287 0.015 0.000 0.900 17 K CB 1.560 34.071 32.500 0.018 0.000 1.111 17 K HN -0.051 8.206 8.250 0.012 0.000 0.452 18 K N 0.435 120.853 120.400 0.030 0.000 2.435 18 K HA 0.314 4.655 4.320 0.035 0.000 0.251 18 K C -1.363 175.279 176.600 0.069 0.000 0.954 18 K CA -1.184 55.127 56.287 0.041 0.000 0.820 18 K CB 2.888 35.410 32.500 0.037 0.000 1.292 18 K HN 0.583 8.849 8.250 0.028 0.000 0.436 19 K N 1.521 121.965 120.400 0.074 0.000 2.098 19 K HA 0.672 5.278 4.320 0.134 -0.205 0.244 19 K C -0.288 176.414 176.600 0.169 0.000 1.014 19 K CA -0.524 55.825 56.287 0.104 0.000 0.917 19 K CB 1.431 33.957 32.500 0.044 0.000 1.072 19 K HN 0.180 8.462 8.250 0.053 0.000 0.477 20 Y N -2.299 117.998 120.300 -0.004 0.000 2.571 20 Y HA 0.246 4.793 4.550 -0.004 0.000 0.341 20 Y C -2.357 173.539 175.900 -0.006 0.000 1.076 20 Y CA -1.516 56.581 58.100 -0.004 0.000 1.029 20 Y CB 2.943 41.401 38.460 -0.004 0.000 1.308 20 Y HN -0.016 8.347 8.280 0.139 0.000 0.461 21 I N -4.241 116.147 120.570 -0.303 0.000 4.051 21 I HA 0.294 4.048 4.170 -0.692 0.000 0.333 21 I C -0.672 175.351 176.117 -0.156 0.000 1.399 21 I CA -0.845 60.225 61.300 -0.384 0.000 1.087 21 I CB 1.457 39.332 38.000 -0.208 0.000 1.625 21 I HN 0.142 8.350 8.210 -0.004 0.000 0.617 22 G N 1.493 110.320 108.800 0.045 0.000 2.296 22 G HA2 -0.291 3.761 3.960 0.153 0.000 0.263 22 G HA3 -0.291 3.731 3.960 0.102 0.000 0.263 22 G C -1.628 173.285 174.900 0.022 0.000 0.887 22 G CA 0.956 46.114 45.100 0.097 0.000 1.318 22 G HN 0.054 8.467 8.290 0.205 0.000 0.403 23 I N -4.932 115.651 120.570 0.021 0.000 2.722 23 I HA 0.550 4.834 4.170 -0.017 -0.125 0.292 23 I C -1.994 174.123 176.117 -0.000 0.000 1.267 23 I CA -1.774 59.522 61.300 -0.007 0.000 1.036 23 I CB 3.502 41.486 38.000 -0.027 0.000 1.281 23 I HN -0.600 7.637 8.210 0.046 0.000 0.423 24 R N 5.555 126.046 120.500 -0.014 0.000 2.445 24 R HA 0.489 4.836 4.340 0.011 0.000 0.308 24 R C -1.454 174.834 176.300 -0.019 0.000 0.961 24 R CA -1.260 54.837 56.100 -0.004 0.000 0.862 24 R CB 2.558 32.859 30.300 0.002 0.000 1.144 24 R HN 0.810 8.958 8.270 -0.030 0.104 0.447 25 M N 1.213 120.820 119.600 0.012 0.000 2.575 25 M HA 0.777 5.395 4.480 0.007 -0.133 0.284 25 M C -0.996 175.358 176.300 0.090 0.000 1.253 25 M CA -1.152 54.169 55.300 0.035 0.000 0.861 25 M CB 4.767 37.383 32.600 0.028 0.000 1.733 25 M HN 0.364 8.669 8.290 0.024 0.000 0.462 26 M N 0.422 120.121 119.600 0.165 0.000 2.464 26 M HA 0.460 5.000 4.480 0.101 0.000 0.308 26 M C -0.441 175.942 176.300 0.138 0.000 1.127 26 M CA -0.844 54.544 55.300 0.148 0.000 0.913 26 M CB 3.206 35.908 32.600 0.171 0.000 1.689 26 M HN 0.090 8.522 8.290 0.237 0.000 0.445 27 S N 2.684 118.436 115.700 0.086 0.000 2.714 27 S HA -0.153 4.361 4.470 0.073 0.000 0.318 27 S C -0.120 174.518 174.600 0.063 0.000 1.219 27 S CA 0.417 58.657 58.200 0.068 0.000 1.175 27 S CB -0.052 63.174 63.200 0.044 0.000 0.961 27 S HN 0.093 8.446 8.310 0.072 0.000 0.518 28 L N 6.622 127.893 121.223 0.080 0.000 2.410 28 L HA 0.007 4.361 4.340 0.024 0.000 0.273 28 L C 0.131 177.016 176.870 0.026 0.000 1.152 28 L CA 0.431 55.306 54.840 0.057 0.000 0.855 28 L CB 0.474 42.599 42.059 0.111 0.000 1.129 28 L HN 0.438 8.726 8.230 0.097 0.000 0.463 29 T N -2.548 112.001 114.554 -0.009 0.000 2.932 29 T HA 0.245 4.596 4.350 0.001 0.000 0.289 29 T C 0.667 175.353 174.700 -0.024 0.000 1.039 29 T CA -2.125 59.968 62.100 -0.013 0.000 1.024 29 T CB 3.373 72.228 68.868 -0.022 0.000 1.090 29 T HN -0.184 8.035 8.240 -0.035 0.000 0.496 30 S N 3.006 118.697 115.700 -0.015 0.000 2.400 30 S HA -0.305 4.159 4.470 -0.009 0.000 0.232 30 S C 2.113 176.689 174.600 -0.039 0.000 1.025 30 S CA 3.887 62.076 58.200 -0.018 0.000 0.993 30 S CB -0.282 62.912 63.200 -0.010 0.000 0.808 30 S HN 0.592 8.897 8.310 -0.009 0.000 0.478 31 S N -0.232 115.441 115.700 -0.046 0.000 2.425 31 S HA -0.096 4.339 4.470 -0.059 0.000 0.225 31 S C 1.532 176.075 174.600 -0.095 0.000 1.024 31 S CA 2.697 60.860 58.200 -0.062 0.000 0.951 31 S CB -0.301 62.869 63.200 -0.050 0.000 0.796 31 S HN -0.158 8.107 8.310 -0.038 0.023 0.498 32 K N 2.015 122.353 120.400 -0.104 0.000 2.062 32 K HA -0.229 3.995 4.320 -0.161 0.000 0.205 32 K C 1.944 178.403 176.600 -0.235 0.000 1.051 32 K CA 2.155 58.347 56.287 -0.159 0.000 0.941 32 K CB -0.225 32.188 32.500 -0.145 0.000 0.719 32 K HN -0.280 7.827 8.250 -0.079 0.096 0.440 33 A N -1.042 121.667 122.820 -0.185 0.000 1.858 33 A HA -0.234 3.854 4.320 -0.387 0.000 0.216 33 A C 1.922 179.369 177.584 -0.228 0.000 1.190 33 A CA 3.311 55.216 52.037 -0.219 0.000 0.617 33 A CB -0.761 18.216 19.000 -0.039 0.000 0.827 33 A HN 0.474 8.554 8.150 -0.118 0.000 0.443 34 K N -2.568 117.751 120.400 -0.135 0.000 2.218 34 K HA -0.337 3.934 4.320 -0.082 0.000 0.205 34 K C 2.627 179.131 176.600 -0.159 0.000 1.046 34 K CA 3.405 59.626 56.287 -0.111 0.000 0.933 34 K CB -0.188 32.267 32.500 -0.074 0.000 0.728 34 K HN -0.602 7.586 8.250 -0.103 0.000 0.454 35 E N -1.755 118.319 120.200 -0.209 0.000 2.276 35 E HA -0.086 4.146 4.350 -0.196 0.000 0.193 35 E C 2.327 178.701 176.600 -0.376 0.000 0.983 35 E CA 1.574 57.830 56.400 -0.240 0.000 0.861 35 E CB -0.011 29.567 29.700 -0.203 0.000 0.817 35 E HN -0.688 7.409 8.360 -0.208 0.139 0.485 36 L N 0.442 121.368 121.223 -0.496 0.000 2.131 36 L HA -0.323 3.593 4.340 -0.707 0.000 0.210 36 L C 2.400 178.864 176.870 -0.675 0.000 1.092 36 L CA 3.170 57.563 54.840 -0.746 0.000 0.759 36 L CB -0.132 41.218 42.059 -1.183 0.000 0.903 36 L HN 0.213 8.054 8.230 -0.445 0.122 0.435 37 K N -0.505 119.623 120.400 -0.454 0.000 2.005 37 K HA -0.289 4.183 4.320 0.026 -0.136 0.206 37 K C 1.840 178.377 176.600 -0.105 0.000 1.044 37 K CA 3.153 59.363 56.287 -0.129 0.000 0.942 37 K CB -0.055 32.444 32.500 -0.001 0.000 0.727 37 K HN -0.310 7.668 8.250 -0.426 0.016 0.439 38 D N -2.950 117.366 120.400 -0.141 0.000 2.221 38 D HA -0.213 4.390 4.640 -0.062 0.000 0.204 38 D C 1.770 177.980 176.300 -0.149 0.000 0.982 38 D CA 2.535 56.468 54.000 -0.111 0.000 0.857 38 D CB 0.187 40.923 40.800 -0.107 0.000 0.934 38 D HN -0.515 7.759 8.370 -0.160 0.000 0.475 39 R N -4.498 115.825 120.500 -0.295 0.000 2.189 39 R HA 0.017 4.225 4.340 -0.220 0.000 0.203 39 R C 0.202 176.297 176.300 -0.343 0.000 1.012 39 R CA 0.790 56.648 56.100 -0.403 0.000 1.015 39 R CB 1.310 31.211 30.300 -0.665 0.000 0.938 39 R HN -0.605 7.409 8.270 -0.365 0.037 0.472 40 H N -1.368 117.688 119.070 -0.023 0.000 2.866 40 H HA 0.283 4.870 4.556 0.051 0.000 0.287 40 H C -0.831 174.558 175.328 0.103 0.000 1.106 40 H CA -2.493 53.588 56.048 0.054 0.000 1.396 40 H CB 0.056 29.881 29.762 0.105 0.000 1.469 40 H HN -0.298 7.599 8.280 -0.294 0.207 0.500 41 R N 4.751 125.356 120.500 0.174 0.000 2.159 41 R HA -0.390 4.018 4.340 0.113 0.000 0.237 41 R C -0.008 176.386 176.300 0.157 0.000 1.131 41 R CA 2.843 59.022 56.100 0.131 0.000 0.982 41 R CB -0.046 30.305 30.300 0.086 0.000 0.868 41 R HN 0.289 8.652 8.270 0.154 0.000 0.453 42 D N -3.996 116.514 120.400 0.184 0.000 2.178 42 D HA -0.171 4.528 4.640 0.097 0.000 0.201 42 D C 0.208 176.614 176.300 0.177 0.000 0.980 42 D CA 1.832 55.920 54.000 0.147 0.000 0.842 42 D CB 0.191 41.064 40.800 0.122 0.000 0.948 42 D HN -0.226 8.227 8.370 0.204 0.039 0.472 43 F N 0.707 120.721 119.950 0.106 0.000 2.629 43 F HA -0.205 4.387 4.527 0.108 0.000 0.377 43 F C -1.299 174.540 175.800 0.064 0.000 1.101 43 F CA -0.190 57.871 58.000 0.101 0.000 1.301 43 F CB 0.283 39.355 39.000 0.120 0.000 1.062 43 F HN -0.510 7.933 8.300 0.465 0.136 0.583 44 P HA -0.015 4.401 4.420 -0.007 0.000 0.288 44 P C -1.343 176.002 177.300 0.075 0.000 1.291 44 P CA -0.489 62.587 63.100 -0.041 0.000 0.766 44 P CB 0.768 32.380 31.700 -0.146 0.000 1.242 45 D N -1.725 118.703 120.400 0.047 0.000 2.881 45 D HA 0.077 4.775 4.640 0.096 0.000 0.240 45 D C -1.047 175.295 176.300 0.070 0.000 1.249 45 D CA -0.451 53.590 54.000 0.068 0.000 0.839 45 D CB -1.181 39.643 40.800 0.041 0.000 1.042 45 D HN 0.020 8.398 8.370 0.013 0.000 0.475 46 V N -3.055 116.920 119.914 0.101 0.000 3.074 46 V HA 0.430 4.595 4.120 0.076 0.000 0.314 46 V C -1.329 174.880 176.094 0.192 0.000 1.117 46 V CA -2.287 60.073 62.300 0.101 0.000 1.014 46 V CB 3.531 35.383 31.823 0.048 0.000 1.057 46 V HN -0.738 7.431 8.190 0.130 0.099 0.438 47 I N -5.460 115.197 120.570 0.144 0.000 3.511 47 I HA 0.279 4.590 4.170 0.235 0.000 0.321 47 I C -2.483 173.696 176.117 0.103 0.000 1.459 47 I CA -0.185 61.203 61.300 0.148 0.000 0.946 47 I CB 0.063 38.113 38.000 0.082 0.000 1.655 47 I HN -0.056 8.214 8.210 0.100 0.000 0.645 48 S N 0.350 116.111 115.700 0.101 0.000 2.706 48 S HA 0.298 4.812 4.470 0.073 0.000 0.270 48 S C -0.894 173.750 174.600 0.073 0.000 1.163 48 S CA -0.264 57.981 58.200 0.074 0.000 1.042 48 S CB 1.709 64.938 63.200 0.049 0.000 1.079 48 S HN -0.482 7.893 8.310 0.109 0.000 0.474 49 G N 1.689 110.539 108.800 0.083 0.000 2.441 49 G HA2 -0.027 3.966 3.960 0.055 0.000 0.222 49 G HA3 -0.027 4.137 3.960 0.068 -0.164 0.222 49 G C -2.834 172.124 174.900 0.096 0.000 1.254 49 G CA 0.331 45.476 45.100 0.074 0.000 0.959 49 G HN -0.021 8.322 8.290 0.089 0.000 0.474 50 A N 1.030 123.904 122.820 0.090 0.000 2.258 50 A HA 0.424 4.816 4.320 0.119 0.000 0.316 50 A C -2.113 175.560 177.584 0.148 0.000 1.279 50 A CA -1.214 50.885 52.037 0.102 0.000 0.876 50 A CB 1.985 21.017 19.000 0.052 0.000 1.170 50 A HN -0.153 8.037 8.150 0.066 0.000 0.520 51 Y N 7.259 127.605 120.300 0.077 0.000 2.350 51 Y HA 0.580 5.423 4.550 0.111 -0.226 0.340 51 Y C -1.580 174.364 175.900 0.072 0.000 1.006 51 Y CA -1.696 56.469 58.100 0.109 0.000 1.166 51 Y CB 1.165 39.724 38.460 0.165 0.000 1.168 51 Y HN -0.159 8.294 8.280 0.288 0.000 0.502 52 I N 8.073 128.325 120.570 -0.530 0.000 2.337 52 I HA -0.057 4.092 4.170 -0.262 -0.136 0.291 52 I C -0.094 175.597 176.117 -0.711 0.000 1.046 52 I CA 0.293 61.321 61.300 -0.454 0.000 1.324 52 I CB -0.184 37.655 38.000 -0.268 0.000 1.409 52 I HN 0.071 8.016 8.210 -0.443 0.000 0.494 53 I N 8.155 128.493 120.570 -0.388 0.000 3.035 53 I HA -0.140 3.848 4.170 -0.302 0.000 0.271 53 I C 0.103 176.150 176.117 -0.118 0.000 1.190 53 I CA 1.641 62.813 61.300 -0.214 0.000 1.472 53 I CB 0.890 38.892 38.000 0.004 0.000 1.116 53 I HN 0.871 8.836 8.210 -0.226 0.109 0.443 54 E N -1.612 118.525 120.200 -0.104 0.000 2.552 54 E HA 0.136 4.601 4.350 -0.070 -0.157 0.297 54 E C -2.451 174.117 176.600 -0.053 0.000 1.038 54 E CA -0.235 56.127 56.400 -0.063 0.000 0.856 54 E CB 3.550 33.233 29.700 -0.029 0.000 1.222 54 E HN -0.711 7.578 8.360 -0.118 0.000 0.422 55 V N 6.440 126.325 119.914 -0.048 0.000 2.313 55 V HA 0.193 4.376 4.120 -0.035 -0.083 0.278 55 V C -0.860 175.223 176.094 -0.019 0.000 1.017 55 V CA -2.421 59.856 62.300 -0.038 0.000 0.823 55 V CB 0.009 31.802 31.823 -0.049 0.000 1.010 55 V HN 0.510 8.671 8.190 -0.049 0.000 0.443 56 I N 7.529 128.097 120.570 -0.003 0.000 2.906 56 I HA -0.109 4.067 4.170 0.010 0.000 0.302 56 I C -1.434 174.688 176.117 0.009 0.000 1.220 56 I CA -2.524 58.784 61.300 0.014 0.000 1.441 56 I CB -1.004 37.021 38.000 0.042 0.000 1.336 56 I HN 0.152 8.291 8.210 0.001 0.072 0.565 57 P HA -0.083 4.682 4.420 -0.004 -0.347 0.273 57 P C -0.833 176.477 177.300 0.017 0.000 1.250 57 P CA 0.154 63.258 63.100 0.006 0.000 0.793 57 P CB 0.617 32.320 31.700 0.005 0.000 1.011 58 D N -2.342 118.064 120.400 0.009 0.000 2.945 58 D HA -0.259 4.386 4.640 0.008 0.000 0.225 58 D C -1.172 175.138 176.300 0.017 0.000 1.158 58 D CA 1.715 55.725 54.000 0.017 0.000 0.805 58 D CB -0.354 40.466 40.800 0.033 0.000 1.098 58 D HN 0.016 8.556 8.370 0.001 -0.170 0.426 59 T N -6.307 108.239 114.554 -0.014 0.000 2.932 59 T HA 0.534 4.836 4.350 -0.080 0.000 0.289 59 T C -1.348 173.294 174.700 -0.096 0.000 1.039 59 T CA -3.160 58.899 62.100 -0.069 0.000 1.024 59 T CB 1.170 69.993 68.868 -0.074 0.000 1.090 59 T HN -0.734 7.464 8.240 -0.016 0.033 0.496 60 P HA -0.004 4.362 4.420 -0.090 0.000 0.234 60 P C -0.859 176.378 177.300 -0.105 0.000 1.167 60 P CA 1.438 64.463 63.100 -0.125 0.000 0.763 60 P CB -0.112 31.490 31.700 -0.163 0.000 0.835 61 A N -2.702 120.053 122.820 -0.109 0.000 2.063 61 A HA -0.001 4.272 4.320 -0.079 0.000 0.211 61 A C 1.698 179.244 177.584 -0.064 0.000 1.177 61 A CA 1.833 53.820 52.037 -0.084 0.000 0.759 61 A CB -0.091 18.857 19.000 -0.087 0.000 0.857 61 A HN -0.292 7.701 8.150 -0.128 0.080 0.468 62 E N 0.280 120.446 120.200 -0.058 0.000 2.107 62 E HA -0.187 4.136 4.350 -0.045 0.000 0.191 62 E C 1.104 177.680 176.600 -0.040 0.000 0.982 62 E CA 2.264 58.638 56.400 -0.044 0.000 0.809 62 E CB 0.078 29.758 29.700 -0.034 0.000 0.756 62 E HN -0.615 7.605 8.360 -0.064 0.102 0.459 63 A N -2.627 120.168 122.820 -0.041 0.000 2.021 63 A HA 0.032 4.334 4.320 -0.030 0.000 0.216 63 A C 1.731 179.293 177.584 -0.036 0.000 1.163 63 A CA 1.407 53.423 52.037 -0.035 0.000 0.676 63 A CB -0.318 18.663 19.000 -0.032 0.000 0.818 63 A HN -0.657 7.464 8.150 -0.047 0.000 0.453 64 G N -3.173 105.601 108.800 -0.044 0.000 2.418 64 G HA2 -0.213 3.724 3.960 -0.038 0.000 0.217 64 G HA3 -0.213 3.718 3.960 -0.047 0.000 0.217 64 G C 0.055 174.932 174.900 -0.038 0.000 1.158 64 G CA 0.753 45.828 45.100 -0.042 0.000 0.771 64 G HN -0.554 7.680 8.290 -0.050 0.026 0.545 65 G N -2.156 106.619 108.800 -0.041 0.000 3.302 65 G HA2 -0.153 3.785 3.960 -0.036 0.000 0.216 65 G HA3 -0.153 3.785 3.960 -0.038 0.000 0.216 65 G C -0.380 174.492 174.900 -0.046 0.000 1.008 65 G CA -0.369 44.707 45.100 -0.040 0.000 0.852 65 G HN -0.793 7.471 8.290 -0.044 0.000 0.485 66 L N 3.527 124.720 121.223 -0.051 0.000 2.698 66 L HA -0.255 4.047 4.340 -0.062 0.000 0.272 66 L C -1.236 175.596 176.870 -0.063 0.000 1.154 66 L CA 0.911 55.715 54.840 -0.059 0.000 0.964 66 L CB -1.303 40.719 42.059 -0.061 0.000 1.272 66 L HN -0.555 7.645 8.230 -0.050 0.000 0.483 67 K N 3.280 123.639 120.400 -0.069 0.000 2.258 67 K HA 0.278 4.561 4.320 -0.062 0.000 0.236 67 K C -0.567 175.977 176.600 -0.093 0.000 1.008 67 K CA -2.429 53.817 56.287 -0.069 0.000 0.869 67 K CB 2.908 35.375 32.500 -0.056 0.000 1.171 67 K HN -0.175 8.300 8.250 -0.071 -0.267 0.447 68 E N 0.121 120.268 120.200 -0.089 0.000 2.418 68 E HA -0.237 4.014 4.350 -0.164 0.000 0.261 68 E C -0.095 176.432 176.600 -0.121 0.000 1.070 68 E CA 0.934 57.262 56.400 -0.120 0.000 0.931 68 E CB 0.248 29.897 29.700 -0.085 0.000 0.954 68 E HN 0.141 8.460 8.360 -0.069 0.000 0.439 69 N N -0.858 117.728 118.700 -0.190 0.000 2.756 69 N HA -0.428 4.309 4.740 -0.005 0.000 0.248 69 N C -2.029 173.438 175.510 -0.073 0.000 1.062 69 N CA 1.540 54.564 53.050 -0.044 0.000 0.696 69 N CB -1.574 36.955 38.487 0.069 0.000 0.946 69 N HN 0.286 8.474 8.380 -0.321 0.000 0.548 70 D N -3.232 117.067 120.400 -0.169 0.000 2.374 70 D HA 0.330 4.864 4.640 -0.177 0.000 0.239 70 D C -1.749 174.482 176.300 -0.114 0.000 0.991 70 D CA -0.994 52.914 54.000 -0.152 0.000 0.960 70 D CB 4.312 45.036 40.800 -0.126 0.000 1.284 70 D HN -0.809 7.394 8.370 -0.278 0.000 0.512 71 V N -0.039 119.797 119.914 -0.130 0.000 2.509 71 V HA 0.498 4.888 4.120 0.028 -0.253 0.289 71 V C -0.711 175.357 176.094 -0.045 0.000 1.026 71 V CA -0.928 61.338 62.300 -0.057 0.000 0.872 71 V CB 2.332 34.086 31.823 -0.116 0.000 1.017 71 V HN 0.302 8.399 8.190 -0.156 0.000 0.436 72 I N 6.762 127.325 120.570 -0.013 0.000 2.471 72 I HA -0.125 4.029 4.170 -0.027 0.000 0.286 72 I C 0.162 176.279 176.117 0.000 0.000 1.079 72 I CA 1.064 62.356 61.300 -0.013 0.000 1.398 72 I CB 0.228 38.223 38.000 -0.008 0.000 1.403 72 I HN -0.330 7.884 8.210 0.006 0.000 0.530 73 I N 1.123 121.689 120.570 -0.007 0.000 3.526 73 I HA 0.498 4.674 4.170 0.011 0.000 0.294 73 I C -0.244 175.874 176.117 0.002 0.000 1.229 73 I CA -0.297 61.004 61.300 0.001 0.000 1.408 73 I CB 1.986 39.984 38.000 -0.003 0.000 1.127 73 I HN -0.358 7.842 8.210 -0.016 0.000 0.439 74 S N -1.861 113.837 115.700 -0.003 0.000 2.565 74 S HA 0.408 5.020 4.470 0.001 -0.142 0.269 74 S C -2.300 172.296 174.600 -0.007 0.000 1.153 74 S CA -0.743 57.456 58.200 -0.003 0.000 0.835 74 S CB 2.050 65.248 63.200 -0.004 0.000 1.122 74 S HN -0.856 7.449 8.310 -0.008 0.000 0.462 75 I N 0.831 121.398 120.570 -0.005 0.000 2.610 75 I HA 0.240 4.596 4.170 -0.011 -0.192 0.289 75 I C -0.298 175.815 176.117 -0.007 0.000 1.163 75 I CA -0.487 60.808 61.300 -0.008 0.000 1.044 75 I CB 3.680 41.676 38.000 -0.007 0.000 1.251 75 I HN 0.694 8.779 8.210 -0.003 0.123 0.424 76 N N 7.275 125.970 118.700 -0.009 0.000 2.741 76 N HA -0.366 4.369 4.740 -0.009 0.000 0.250 76 N C 0.165 175.672 175.510 -0.005 0.000 1.115 76 N CA 1.574 54.619 53.050 -0.007 0.000 0.724 76 N CB -0.161 38.322 38.487 -0.006 0.000 1.090 76 N HN 1.180 9.419 8.380 -0.011 0.134 0.558 77 G N -4.749 104.047 108.800 -0.005 0.000 2.137 77 G HA2 -0.496 3.462 3.960 -0.004 0.000 0.237 77 G HA3 -0.496 3.462 3.960 -0.004 0.000 0.237 77 G C -1.572 173.327 174.900 -0.002 0.000 1.002 77 G CA 0.082 45.180 45.100 -0.004 0.000 0.702 77 G HN 0.406 8.660 8.290 -0.007 0.032 0.515 78 Q N -0.295 119.504 119.800 -0.002 0.000 2.290 78 Q HA 0.248 4.588 4.340 0.001 0.000 0.269 78 Q C -1.031 174.971 176.000 0.002 0.000 1.016 78 Q CA -1.435 54.368 55.803 0.001 0.000 0.754 78 Q CB 3.205 31.944 28.738 0.001 0.000 1.247 78 Q HN -0.613 7.500 8.270 -0.003 0.156 0.451 79 S N 6.337 122.039 115.700 0.003 0.000 2.533 79 S HA 0.038 4.679 4.470 0.004 -0.169 0.282 79 S C -0.418 174.187 174.600 0.008 0.000 1.304 79 S CA 1.655 59.858 58.200 0.005 0.000 1.063 79 S CB 0.475 63.679 63.200 0.006 0.000 0.881 79 S HN 0.346 8.658 8.310 0.003 0.000 0.493 80 V N 2.167 122.088 119.914 0.010 0.000 2.881 80 V HA 0.371 4.500 4.120 0.014 0.000 0.316 80 V C -0.716 175.390 176.094 0.021 0.000 1.070 80 V CA -2.793 59.516 62.300 0.015 0.000 0.976 80 V CB 2.418 34.250 31.823 0.014 0.000 1.038 80 V HN 0.095 8.174 8.190 0.009 0.117 0.446 81 V N -3.125 116.804 119.914 0.024 0.000 3.172 81 V HA 0.347 4.488 4.120 0.035 0.000 0.343 81 V C -1.409 174.706 176.094 0.034 0.000 1.429 81 V CA -1.155 61.163 62.300 0.030 0.000 1.149 81 V CB -0.238 31.600 31.823 0.025 0.000 1.106 81 V HN -0.060 8.143 8.190 0.021 0.000 0.526 82 S N -0.335 115.386 115.700 0.035 0.000 2.548 82 S HA 0.095 4.592 4.470 0.045 0.000 0.278 82 S C -0.651 173.973 174.600 0.039 0.000 1.150 82 S CA -0.346 57.876 58.200 0.038 0.000 0.907 82 S CB 1.592 64.809 63.200 0.030 0.000 1.108 82 S HN -0.801 7.528 8.310 0.032 0.000 0.459 83 A N 6.647 129.497 122.820 0.049 0.000 2.076 83 A HA -0.277 4.069 4.320 0.043 0.000 0.220 83 A C 0.723 178.327 177.584 0.033 0.000 1.160 83 A CA 2.649 54.713 52.037 0.046 0.000 0.653 83 A CB -0.212 18.824 19.000 0.060 0.000 0.801 83 A HN 0.881 9.065 8.150 0.056 0.000 0.455 84 N N -3.778 114.940 118.700 0.031 0.000 2.354 84 N HA -0.205 4.550 4.740 0.025 0.000 0.179 84 N C 1.257 176.779 175.510 0.020 0.000 1.021 84 N CA 2.452 55.517 53.050 0.025 0.000 0.887 84 N CB 0.478 38.979 38.487 0.023 0.000 0.974 84 N HN -0.305 8.053 8.380 0.033 0.043 0.437 85 D N 0.056 120.468 120.400 0.020 0.000 2.137 85 D HA -0.145 4.504 4.640 0.014 0.000 0.202 85 D C 1.761 178.069 176.300 0.013 0.000 0.970 85 D CA 3.926 57.935 54.000 0.016 0.000 0.837 85 D CB 0.276 41.085 40.800 0.016 0.000 0.981 85 D HN -0.329 7.898 8.370 0.023 0.157 0.475 86 V N -4.256 115.666 119.914 0.013 0.000 2.720 86 V HA -0.302 3.821 4.120 0.004 0.000 0.256 86 V C 1.051 177.148 176.094 0.005 0.000 1.082 86 V CA 2.959 65.264 62.300 0.007 0.000 1.101 86 V CB -1.045 30.782 31.823 0.007 0.000 0.693 86 V HN -0.628 7.573 8.190 0.018 0.000 0.479 87 S N -1.407 114.299 115.700 0.010 0.000 2.461 87 S HA -0.270 4.204 4.470 0.007 0.000 0.228 87 S C 1.330 175.937 174.600 0.011 0.000 1.005 87 S CA 2.707 60.914 58.200 0.011 0.000 0.942 87 S CB 0.080 63.291 63.200 0.017 0.000 0.776 87 S HN -0.627 7.558 8.310 0.014 0.134 0.514 88 D N 3.064 123.470 120.400 0.011 0.000 2.097 88 D HA -0.156 4.491 4.640 0.012 0.000 0.197 88 D C 1.958 178.262 176.300 0.006 0.000 0.984 88 D CA 3.661 57.667 54.000 0.010 0.000 0.826 88 D CB 0.053 40.859 40.800 0.010 0.000 0.973 88 D HN -0.636 7.588 8.370 0.011 0.152 0.460 89 V N -1.156 118.760 119.914 0.003 0.000 2.568 89 V HA -0.434 3.687 4.120 0.001 0.000 0.253 89 V C 1.728 177.820 176.094 -0.003 0.000 1.072 89 V CA 4.325 66.625 62.300 -0.000 0.000 1.084 89 V CB -0.486 31.336 31.823 -0.003 0.000 0.676 89 V HN -0.763 7.430 8.190 0.004 0.000 0.469 90 I N -3.947 116.621 120.570 -0.003 0.000 2.226 90 I HA -0.422 3.739 4.170 -0.014 0.000 0.245 90 I C 0.665 176.783 176.117 0.001 0.000 1.100 90 I CA 3.478 64.775 61.300 -0.006 0.000 1.374 90 I CB -0.383 37.614 38.000 -0.005 0.000 1.057 90 I HN -0.885 7.176 8.210 0.000 0.149 0.413 91 K N -3.766 116.639 120.400 0.009 0.000 2.323 91 K HA -0.102 4.227 4.320 0.015 0.000 0.197 91 K C 2.207 178.812 176.600 0.009 0.000 1.043 91 K CA 1.652 57.946 56.287 0.013 0.000 0.997 91 K CB -0.015 32.496 32.500 0.018 0.000 0.807 91 K HN -0.585 7.583 8.250 0.009 0.088 0.497 92 R N 0.767 121.270 120.500 0.006 0.000 2.055 92 R HA -0.184 4.160 4.340 0.005 0.000 0.228 92 R C 0.587 176.888 176.300 0.002 0.000 1.143 92 R CA 2.158 58.261 56.100 0.004 0.000 0.945 92 R CB 0.528 30.830 30.300 0.004 0.000 0.841 92 R HN 0.116 8.301 8.270 0.005 0.088 0.429 93 E N -1.528 118.672 120.200 -0.001 0.000 2.214 93 E HA 0.168 4.517 4.350 -0.002 0.000 0.274 93 E C -0.845 175.752 176.600 -0.005 0.000 0.977 93 E CA -1.169 55.229 56.400 -0.003 0.000 0.827 93 E CB 0.924 30.621 29.700 -0.005 0.000 1.130 93 E HN -0.232 8.014 8.360 -0.001 0.113 0.394 94 S N -0.196 115.501 115.700 -0.005 0.000 2.368 94 S HA -0.202 4.265 4.470 -0.006 0.000 0.224 94 S C 0.124 174.716 174.600 -0.014 0.000 1.029 94 S CA 2.684 60.879 58.200 -0.008 0.000 0.988 94 S CB 0.558 63.755 63.200 -0.006 0.000 0.838 94 S HN 0.250 8.558 8.310 -0.004 0.000 0.462 95 T N 0.075 114.620 114.554 -0.014 0.000 2.912 95 T HA 0.120 4.457 4.350 -0.023 0.000 0.280 95 T C -0.422 174.266 174.700 -0.020 0.000 0.989 95 T CA -0.499 61.589 62.100 -0.019 0.000 0.995 95 T CB 1.390 70.249 68.868 -0.016 0.000 1.077 95 T HN -0.755 7.478 8.240 -0.011 0.000 0.531 96 L N 1.290 122.499 121.223 -0.025 0.000 2.485 96 L HA 0.200 4.527 4.340 -0.020 0.000 0.260 96 L C -1.504 175.352 176.870 -0.024 0.000 0.998 96 L CA -0.584 54.241 54.840 -0.025 0.000 0.883 96 L CB 1.427 43.466 42.059 -0.033 0.000 1.196 96 L HN -0.020 8.194 8.230 -0.026 0.000 0.443 97 N N 5.303 123.991 118.700 -0.019 0.000 3.188 97 N HA 0.101 4.829 4.740 -0.020 0.000 0.279 97 N C -0.650 174.850 175.510 -0.018 0.000 1.213 97 N CA 0.019 53.058 53.050 -0.018 0.000 1.138 97 N CB 0.001 38.479 38.487 -0.015 0.000 1.417 97 N HN 0.427 8.798 8.380 -0.016 0.000 0.526 98 M N 1.400 120.987 119.600 -0.022 0.000 2.228 98 M HA 0.317 4.945 4.480 -0.018 -0.159 0.326 98 M C -0.832 175.454 176.300 -0.023 0.000 1.122 98 M CA 1.137 56.424 55.300 -0.022 0.000 1.161 98 M CB 2.036 34.620 32.600 -0.027 0.000 1.437 98 M HN -0.134 8.098 8.290 -0.025 0.043 0.465 99 V N 0.316 120.217 119.914 -0.023 0.000 2.439 99 V HA 0.502 4.796 4.120 -0.026 -0.189 0.277 99 V C -1.717 174.359 176.094 -0.030 0.000 1.008 99 V CA -0.545 61.741 62.300 -0.024 0.000 0.846 99 V CB 0.650 32.462 31.823 -0.018 0.000 1.031 99 V HN 0.181 8.359 8.190 -0.021 0.000 0.441 100 V N 6.351 126.242 119.914 -0.039 0.000 2.713 100 V HA 0.420 4.640 4.120 -0.053 -0.132 0.307 100 V C -1.884 174.177 176.094 -0.055 0.000 1.052 100 V CA -3.189 59.079 62.300 -0.053 0.000 0.967 100 V CB 3.568 35.353 31.823 -0.064 0.000 1.019 100 V HN 0.221 8.389 8.190 -0.038 0.000 0.459 101 R N 5.895 126.352 120.500 -0.071 0.000 2.202 101 R HA 0.488 4.992 4.340 -0.048 -0.192 0.334 101 R C -0.819 175.435 176.300 -0.076 0.000 1.036 101 R CA -1.739 54.322 56.100 -0.066 0.000 0.878 101 R CB -0.292 29.968 30.300 -0.066 0.000 1.067 101 R HN 0.192 8.410 8.270 -0.088 0.000 0.457 102 R N 4.610 125.078 120.500 -0.054 0.000 2.480 102 R HA 0.158 4.461 4.340 -0.060 0.000 0.306 102 R C 0.272 176.553 176.300 -0.031 0.000 0.958 102 R CA -1.001 55.071 56.100 -0.048 0.000 0.861 102 R CB 2.620 32.895 30.300 -0.042 0.000 1.171 102 R HN -0.063 8.181 8.270 -0.043 0.000 0.445 103 G N 7.921 116.707 108.800 -0.025 0.000 5.206 103 G HA2 -0.426 3.531 3.960 -0.004 0.000 0.328 103 G HA3 -0.426 3.528 3.960 -0.010 0.000 0.328 103 G C -0.104 174.792 174.900 -0.008 0.000 1.382 103 G CA 1.596 46.689 45.100 -0.011 0.000 0.994 103 G HN 0.727 9.000 8.290 -0.029 0.000 0.800 104 N N 3.629 122.323 118.700 -0.009 0.000 2.423 104 N HA 0.234 4.971 4.740 -0.005 0.000 0.262 104 N C -2.099 173.406 175.510 -0.009 0.000 1.467 104 N CA 0.132 53.178 53.050 -0.006 0.000 0.847 104 N CB 1.472 39.959 38.487 -0.000 0.000 1.394 104 N HN -0.030 8.319 8.380 -0.012 0.024 0.495 105 E N -1.372 118.819 120.200 -0.014 0.000 2.449 105 E HA 0.225 4.568 4.350 -0.012 0.000 0.278 105 E C -2.806 173.782 176.600 -0.020 0.000 1.059 105 E CA -0.943 55.448 56.400 -0.014 0.000 0.854 105 E CB 2.026 31.718 29.700 -0.012 0.000 1.465 105 E HN -0.557 7.791 8.360 -0.019 0.000 0.462 106 D N -0.498 119.891 120.400 -0.018 0.000 2.193 106 D HA 0.344 5.096 4.640 -0.027 -0.128 0.244 106 D C -0.603 175.684 176.300 -0.022 0.000 1.064 106 D CA -0.775 53.212 54.000 -0.022 0.000 0.845 106 D CB 1.468 42.257 40.800 -0.018 0.000 1.148 106 D HN 0.117 8.478 8.370 -0.015 0.000 0.464 107 I N 2.919 123.473 120.570 -0.026 0.000 2.498 107 I HA 0.264 4.421 4.170 -0.021 0.000 0.290 107 I C -1.297 174.804 176.117 -0.026 0.000 1.032 107 I CA -0.927 60.357 61.300 -0.025 0.000 1.073 107 I CB 3.515 41.498 38.000 -0.028 0.000 1.251 107 I HN 0.780 8.972 8.210 -0.031 0.000 0.426 108 M N 5.169 124.755 119.600 -0.023 0.000 2.235 108 M HA 0.320 4.987 4.480 -0.023 -0.201 0.351 108 M C -0.267 176.018 176.300 -0.026 0.000 1.178 108 M CA 0.464 55.750 55.300 -0.023 0.000 1.143 108 M CB 1.307 33.895 32.600 -0.019 0.000 1.530 108 M HN 0.350 8.628 8.290 -0.021 0.000 0.461 109 I N 4.991 125.544 120.570 -0.028 0.000 2.464 109 I HA 0.300 4.451 4.170 -0.031 0.000 0.277 109 I C -1.029 175.069 176.117 -0.031 0.000 1.040 109 I CA -2.874 58.407 61.300 -0.032 0.000 1.153 109 I CB -0.705 37.272 38.000 -0.037 0.000 1.274 109 I HN 0.943 9.024 8.210 -0.027 0.113 0.469 110 T N 10.225 124.761 114.554 -0.030 0.000 2.727 110 T HA 0.243 4.802 4.350 -0.028 -0.225 0.295 110 T C -1.007 173.672 174.700 -0.036 0.000 0.915 110 T CA 0.732 62.815 62.100 -0.029 0.000 1.066 110 T CB -0.173 68.680 68.868 -0.025 0.000 0.891 110 T HN 0.408 8.631 8.240 -0.028 0.000 0.516 111 V N 7.292 127.182 119.914 -0.041 0.000 2.680 111 V HA 0.148 4.236 4.120 -0.054 0.000 0.309 111 V C -1.977 174.085 176.094 -0.054 0.000 1.052 111 V CA -1.463 60.806 62.300 -0.053 0.000 0.908 111 V CB 3.722 35.507 31.823 -0.063 0.000 1.001 111 V HN 0.113 8.281 8.190 -0.037 0.000 0.431 112 I N 3.314 123.847 120.570 -0.063 0.000 2.442 112 I HA 0.453 4.595 4.170 -0.047 0.000 0.279 112 I C -2.180 173.886 176.117 -0.085 0.000 1.081 112 I CA -4.994 56.271 61.300 -0.059 0.000 1.197 112 I CB -1.255 36.718 38.000 -0.045 0.000 1.394 112 I HN 0.232 8.401 8.210 -0.070 0.000 0.488 113 P HA 0.067 4.365 4.420 -0.204 0.000 0.271 113 P C -1.064 176.195 177.300 -0.068 0.000 1.220 113 P CA -0.758 62.272 63.100 -0.117 0.000 0.768 113 P CB 0.713 32.366 31.700 -0.079 0.000 0.848 114 E N 4.198 124.353 120.200 -0.074 0.000 2.266 114 E HA 0.089 4.452 4.350 0.021 0.000 0.277 114 E C -0.692 175.975 176.600 0.111 0.000 1.018 114 E CA -1.012 55.410 56.400 0.037 0.000 0.840 114 E CB 1.458 31.215 29.700 0.096 0.000 1.082 114 E HN -0.100 8.139 8.360 -0.201 0.000 0.395 115 E N 2.794 123.042 120.200 0.081 0.000 2.104 115 E HA -0.082 4.317 4.350 0.082 0.000 0.278 115 E C -0.440 176.211 176.600 0.084 0.000 1.127 115 E CA 0.227 56.672 56.400 0.076 0.000 0.897 115 E CB -0.640 29.085 29.700 0.043 0.000 1.043 115 E HN 0.250 8.645 8.360 0.057 0.000 0.410 116 I N 0.058 120.685 120.570 0.096 0.000 2.607 116 I HA 0.358 4.548 4.170 0.033 0.000 0.305 116 I C -0.689 175.436 176.117 0.014 0.000 0.995 116 I CA -2.030 59.295 61.300 0.043 0.000 1.148 116 I CB 2.792 40.787 38.000 -0.009 0.000 1.323 116 I HN 0.538 8.724 8.210 0.118 0.095 0.461 117 D N 3.235 123.631 120.400 -0.007 0.000 2.370 117 D HA -0.056 4.584 4.640 0.000 0.000 0.235 117 D C -1.445 174.849 176.300 -0.010 0.000 1.228 117 D CA 0.547 54.542 54.000 -0.008 0.000 0.884 117 D CB -0.104 40.687 40.800 -0.015 0.000 1.201 117 D HN 0.318 8.679 8.370 -0.014 0.000 0.456 118 P HA 0.000 4.420 4.420 0.000 0.000 0.216 118 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 118 P CB 0.000 31.700 31.700 -0.001 0.000 0.726