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 2da0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYGS EKKGYLLKKS DGIRKVWQRR KCSVKNGILT ISHATSNRQP DATA SEQUENCE AKLNLLTCQV KPNAEDKKSF DLISHNRTYH FQAEDEQDYV AWISVLTNSK DATA SEQUENCE EEALTMAFSG PSSG 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.949 117.634 115.700 -0.025 0.000 2.400 2 S HA 0.208 4.676 4.470 -0.003 0.000 0.295 2 S C -0.305 174.295 174.600 0.001 0.000 1.113 2 S CA -0.145 58.044 58.200 -0.018 0.000 1.064 2 S CB 0.082 63.246 63.200 -0.060 0.000 0.990 2 S HN -0.041 8.244 8.310 -0.042 0.000 0.502 3 S N 4.549 120.257 115.700 0.013 0.000 2.626 3 S HA 0.045 4.522 4.470 0.011 0.000 0.257 3 S C 0.194 174.808 174.600 0.024 0.000 1.288 3 S CA 0.087 58.296 58.200 0.016 0.000 0.980 3 S CB 0.654 63.864 63.200 0.017 0.000 0.975 3 S HN 0.281 8.601 8.310 0.017 0.000 0.577 4 G N -0.254 108.557 108.800 0.020 0.000 2.645 4 G HA2 -0.161 3.809 3.960 0.016 0.000 0.246 4 G HA3 -0.161 3.815 3.960 0.025 0.000 0.246 4 G C -1.521 173.395 174.900 0.026 0.000 1.322 4 G CA -0.502 44.611 45.100 0.022 0.000 0.898 4 G HN -0.116 8.183 8.290 0.015 0.000 0.573 5 S N 1.526 117.242 115.700 0.026 0.000 2.455 5 S HA -0.103 4.381 4.470 0.024 0.000 0.278 5 S C -0.425 174.212 174.600 0.062 0.000 1.216 5 S CA 0.645 58.862 58.200 0.028 0.000 1.055 5 S CB -0.117 63.089 63.200 0.010 0.000 0.939 5 S HN -0.049 8.273 8.310 0.021 0.000 0.494 6 S N 5.900 121.649 115.700 0.081 0.000 2.426 6 S HA 0.113 4.751 4.470 0.281 0.000 0.236 6 S C -0.415 174.292 174.600 0.179 0.000 1.368 6 S CA -0.180 58.126 58.200 0.177 0.000 1.154 6 S CB 0.017 63.279 63.200 0.102 0.000 1.037 6 S HN 0.443 8.785 8.310 0.053 0.000 0.481 7 G N 4.521 113.408 108.800 0.145 0.000 4.662 7 G HA2 0.366 4.376 3.960 0.084 0.000 0.328 7 G HA3 0.366 4.333 3.960 0.013 0.000 0.328 7 G C -0.388 174.545 174.900 0.055 0.000 1.451 7 G CA -0.076 45.069 45.100 0.076 0.000 1.154 7 G HN 0.569 8.912 8.290 0.087 0.000 0.547 8 Y N 0.747 121.005 120.300 -0.070 0.000 2.153 8 Y HA -0.199 4.300 4.550 -0.086 0.000 0.289 8 Y C 0.795 176.639 175.900 -0.092 0.000 1.119 8 Y CA 0.327 58.374 58.100 -0.089 0.000 1.116 8 Y CB 0.556 38.949 38.460 -0.110 0.000 1.004 8 Y HN 0.246 8.815 8.280 0.482 0.000 0.501 9 G N -4.110 104.746 108.800 0.093 0.000 2.348 9 G HA2 -0.191 3.769 3.960 0.001 0.000 0.606 9 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.606 9 G C -1.863 173.027 174.900 -0.017 0.000 1.466 9 G CA -0.813 44.293 45.100 0.010 0.000 0.950 9 G HN -0.954 7.410 8.290 0.123 0.000 0.657 10 S N -2.199 113.483 115.700 -0.030 0.000 2.667 10 S HA 0.031 4.474 4.470 -0.045 0.000 0.251 10 S C -0.893 173.681 174.600 -0.043 0.000 1.075 10 S CA -0.172 58.005 58.200 -0.039 0.000 1.130 10 S CB 0.300 63.479 63.200 -0.035 0.000 0.795 10 S HN 0.139 8.433 8.310 -0.027 0.000 0.462 11 E N -0.079 120.087 120.200 -0.056 0.000 2.321 11 E HA 0.334 4.824 4.350 -0.051 -0.170 0.281 11 E C -1.538 174.996 176.600 -0.110 0.000 0.910 11 E CA -0.223 56.139 56.400 -0.064 0.000 0.770 11 E CB 3.346 33.016 29.700 -0.051 0.000 1.225 11 E HN -0.491 7.724 8.360 -0.059 0.110 0.417 12 K N 2.659 122.980 120.400 -0.131 0.000 2.569 12 K HA 0.203 4.391 4.320 -0.220 0.000 0.259 12 K C -2.848 173.648 176.600 -0.173 0.000 0.932 12 K CA 0.160 56.296 56.287 -0.252 0.000 0.833 12 K CB 3.075 35.253 32.500 -0.535 0.000 1.340 12 K HN 0.052 8.255 8.250 -0.078 0.000 0.429 13 K N 5.006 125.322 120.400 -0.139 0.000 2.507 13 K HA 0.204 4.561 4.320 0.062 0.000 0.252 13 K C -1.427 175.193 176.600 0.034 0.000 0.943 13 K CA -0.863 55.418 56.287 -0.012 0.000 0.808 13 K CB 1.563 34.061 32.500 -0.004 0.000 1.142 13 K HN 0.261 8.410 8.250 -0.167 0.000 0.426 14 G N 4.134 113.039 108.800 0.174 0.000 2.696 14 G HA2 0.141 4.277 3.960 0.293 0.000 0.151 14 G HA3 0.141 4.304 3.960 0.339 0.000 0.151 14 G C -2.654 172.413 174.900 0.279 0.000 1.197 14 G CA 0.785 46.065 45.100 0.300 0.000 1.053 14 G HN -0.215 8.212 8.290 0.229 0.000 0.546 15 Y N -1.285 119.224 120.300 0.347 0.000 2.524 15 Y HA 0.514 5.376 4.550 0.207 -0.188 0.347 15 Y C -1.506 174.536 175.900 0.237 0.000 1.005 15 Y CA 0.008 58.256 58.100 0.246 0.000 1.025 15 Y CB 4.228 42.792 38.460 0.174 0.000 1.275 15 Y HN 0.014 8.671 8.280 0.629 0.000 0.460 16 L N -1.888 119.483 121.223 0.247 0.000 2.397 16 L HA 0.357 4.803 4.340 0.176 0.000 0.251 16 L C -2.096 174.913 176.870 0.232 0.000 1.064 16 L CA -1.090 53.837 54.840 0.145 0.000 0.859 16 L CB 5.300 47.281 42.059 -0.131 0.000 1.468 16 L HN 0.800 9.161 8.230 0.219 0.000 0.411 17 L N -2.513 118.858 121.223 0.246 0.000 2.334 17 L HA 0.842 5.589 4.340 0.299 -0.227 0.276 17 L C -1.049 176.087 176.870 0.443 0.000 1.014 17 L CA -1.386 53.647 54.840 0.322 0.000 0.815 17 L CB 2.205 44.426 42.059 0.270 0.000 1.268 17 L HN 0.098 8.443 8.230 0.193 0.000 0.428 18 K N 0.482 121.089 120.400 0.346 0.000 2.482 18 K HA 0.661 5.230 4.320 0.029 -0.231 0.251 18 K C -0.816 175.708 176.600 -0.125 0.000 0.936 18 K CA -1.827 54.495 56.287 0.059 0.000 0.791 18 K CB 4.465 36.911 32.500 -0.089 0.000 1.213 18 K HN 0.163 8.594 8.250 0.301 0.000 0.428 19 K N 6.560 126.673 120.400 -0.478 0.000 2.489 19 K HA -0.163 3.791 4.320 -0.903 -0.176 0.278 19 K C 0.002 176.389 176.600 -0.355 0.000 1.000 19 K CA 0.817 56.696 56.287 -0.681 0.000 1.012 19 K CB 0.303 32.359 32.500 -0.739 0.000 0.903 19 K HN -0.217 7.751 8.250 -0.470 0.000 0.485 20 S N 4.276 119.797 115.700 -0.298 0.000 2.564 20 S HA -0.307 4.087 4.470 -0.125 0.000 0.263 20 S C 1.389 175.885 174.600 -0.173 0.000 1.378 20 S CA 1.021 59.113 58.200 -0.179 0.000 0.996 20 S CB 0.939 64.048 63.200 -0.152 0.000 0.881 20 S HN -0.141 7.950 8.310 -0.365 0.000 0.555 21 D N -1.951 118.375 120.400 -0.124 0.000 2.204 21 D HA -0.247 4.317 4.640 -0.128 0.000 0.189 21 D C 0.159 176.370 176.300 -0.149 0.000 1.006 21 D CA 2.294 56.221 54.000 -0.123 0.000 0.855 21 D CB -0.331 40.416 40.800 -0.088 0.000 0.946 21 D HN 0.399 8.711 8.370 -0.095 0.000 0.448 22 G N -1.795 106.925 108.800 -0.133 0.000 4.227 22 G HA2 -0.046 3.828 3.960 -0.143 0.000 0.200 22 G HA3 -0.046 3.844 3.960 -0.116 0.000 0.200 22 G C -0.635 174.199 174.900 -0.111 0.000 0.920 22 G CA -0.422 44.602 45.100 -0.127 0.000 0.953 22 G HN -0.433 7.785 8.290 -0.120 0.000 0.323 23 I N 0.848 121.363 120.570 -0.091 0.000 2.182 23 I HA -0.395 3.734 4.170 -0.070 0.000 0.248 23 I C -0.265 175.800 176.117 -0.087 0.000 1.073 23 I CA 2.429 63.683 61.300 -0.077 0.000 1.335 23 I CB 0.435 38.397 38.000 -0.064 0.000 1.031 23 I HN -0.533 7.829 8.210 -0.087 -0.205 0.420 24 R N -1.542 118.895 120.500 -0.105 0.000 2.832 24 R HA 0.154 4.432 4.340 -0.103 0.000 0.271 24 R C -1.451 174.742 176.300 -0.179 0.000 0.996 24 R CA -0.812 55.217 56.100 -0.118 0.000 0.977 24 R CB 2.026 32.267 30.300 -0.099 0.000 1.168 24 R HN -0.236 7.961 8.270 -0.108 0.008 0.482 25 K N -0.699 119.580 120.400 -0.201 0.000 2.699 25 K HA 0.131 4.218 4.320 -0.388 0.000 0.210 25 K C -0.814 175.542 176.600 -0.407 0.000 1.076 25 K CA -0.446 55.647 56.287 -0.323 0.000 1.109 25 K CB -0.297 32.045 32.500 -0.263 0.000 0.862 25 K HN 0.071 8.229 8.250 -0.154 0.000 0.470 26 V N -3.932 115.801 119.914 -0.301 0.000 2.732 26 V HA 0.132 4.167 4.120 -0.142 0.000 0.297 26 V C -1.031 174.887 176.094 -0.293 0.000 1.060 26 V CA -1.168 61.006 62.300 -0.211 0.000 1.038 26 V CB 0.899 32.676 31.823 -0.077 0.000 1.003 26 V HN -0.601 7.368 8.190 -0.238 0.078 0.481 27 W N 3.516 124.800 121.300 -0.026 0.000 2.332 27 W HA 0.098 4.741 4.660 -0.030 0.000 0.306 27 W C -0.605 175.918 176.519 0.007 0.000 1.149 27 W CA -0.861 56.474 57.345 -0.018 0.000 1.271 27 W CB 0.407 29.857 29.460 -0.017 0.000 1.243 27 W HN 0.042 8.345 8.180 0.205 0.000 0.459 28 Q N 3.383 123.309 119.800 0.209 0.000 2.309 28 Q HA 0.337 4.768 4.340 0.151 0.000 0.264 28 Q C -0.836 175.284 176.000 0.199 0.000 1.008 28 Q CA -1.972 53.928 55.803 0.161 0.000 0.853 28 Q CB 3.007 31.803 28.738 0.097 0.000 1.314 28 Q HN -0.274 8.098 8.270 0.170 0.000 0.448 29 R N 3.488 124.099 120.500 0.184 0.000 2.340 29 R HA 0.170 4.803 4.340 0.241 -0.148 0.300 29 R C -0.177 176.277 176.300 0.257 0.000 1.069 29 R CA 0.334 56.566 56.100 0.220 0.000 0.984 29 R CB 0.696 31.104 30.300 0.180 0.000 1.003 29 R HN 0.347 8.709 8.270 0.154 0.000 0.459 30 R N 5.500 126.182 120.500 0.304 0.000 2.698 30 R HA 0.209 4.718 4.340 0.282 0.000 0.275 30 R C -2.014 174.372 176.300 0.144 0.000 1.001 30 R CA -2.061 54.192 56.100 0.255 0.000 0.896 30 R CB 3.860 34.269 30.300 0.180 0.000 1.218 30 R HN 0.951 9.406 8.270 0.307 0.000 0.462 31 K N 5.204 125.526 120.400 -0.131 0.000 2.378 31 K HA -0.134 3.196 4.320 -1.828 -0.108 0.288 31 K C -0.801 175.585 176.600 -0.356 0.000 1.057 31 K CA 0.616 56.391 56.287 -0.854 0.000 0.971 31 K CB -0.107 31.923 32.500 -0.783 0.000 0.975 31 K HN 0.370 8.650 8.250 0.050 0.000 0.475 32 C N 5.003 124.141 119.300 -0.270 0.000 2.349 32 C HA 0.759 5.301 4.460 -0.104 -0.144 0.361 32 C C -1.146 173.848 174.990 0.007 0.000 1.189 32 C CA -1.770 57.187 59.018 -0.102 0.000 2.155 32 C CB 3.584 31.224 27.740 -0.167 0.000 2.336 32 C HN -0.065 7.967 8.230 -0.330 0.000 0.540 33 S N -0.487 115.236 115.700 0.038 0.000 2.543 33 S HA 0.325 4.876 4.470 0.134 0.000 0.273 33 S C -1.963 172.678 174.600 0.069 0.000 1.152 33 S CA -0.151 58.092 58.200 0.072 0.000 0.910 33 S CB 2.494 65.695 63.200 0.002 0.000 1.105 33 S HN 0.117 8.416 8.310 -0.018 0.000 0.465 34 V N 3.442 123.410 119.914 0.090 0.000 2.483 34 V HA 0.945 5.338 4.120 0.023 -0.259 0.297 34 V C -1.555 174.544 176.094 0.008 0.000 1.027 34 V CA -0.965 61.366 62.300 0.052 0.000 0.855 34 V CB 3.316 35.204 31.823 0.108 0.000 0.995 34 V HN 0.373 8.617 8.190 0.090 0.000 0.424 35 K N 6.384 126.780 120.400 -0.007 0.000 2.557 35 K HA 0.489 4.798 4.320 -0.019 0.000 0.257 35 K C -1.043 175.547 176.600 -0.017 0.000 0.933 35 K CA -0.644 55.634 56.287 -0.015 0.000 0.820 35 K CB 3.124 35.616 32.500 -0.014 0.000 1.330 35 K HN 0.558 8.803 8.250 -0.009 0.000 0.432 36 N N 3.797 122.485 118.700 -0.019 0.000 2.741 36 N HA -0.283 4.445 4.740 -0.020 0.000 0.250 36 N C -0.133 175.365 175.510 -0.019 0.000 1.115 36 N CA 1.494 54.533 53.050 -0.018 0.000 0.724 36 N CB -1.092 37.386 38.487 -0.014 0.000 1.090 36 N HN 1.071 9.438 8.380 -0.021 0.000 0.558 37 G N -5.259 103.527 108.800 -0.023 0.000 2.160 37 G HA2 -0.537 3.406 3.960 -0.029 0.000 0.244 37 G HA3 -0.537 3.410 3.960 -0.023 0.000 0.244 37 G C -2.035 172.849 174.900 -0.026 0.000 1.022 37 G CA 0.412 45.497 45.100 -0.025 0.000 0.741 37 G HN -0.023 8.217 8.290 -0.023 0.036 0.508 38 I N -1.695 118.860 120.570 -0.026 0.000 2.545 38 I HA 0.429 4.702 4.170 -0.036 -0.124 0.292 38 I C -2.180 173.914 176.117 -0.037 0.000 1.040 38 I CA -2.850 58.431 61.300 -0.031 0.000 1.068 38 I CB 3.107 41.092 38.000 -0.025 0.000 1.251 38 I HN -0.560 7.495 8.210 -0.022 0.141 0.424 39 L N 7.948 129.136 121.223 -0.058 0.000 2.298 39 L HA 0.883 5.423 4.340 -0.053 -0.232 0.284 39 L C -1.292 175.533 176.870 -0.075 0.000 1.013 39 L CA -1.750 53.044 54.840 -0.078 0.000 0.824 39 L CB 2.924 44.898 42.059 -0.141 0.000 1.221 39 L HN 0.551 8.636 8.230 -0.063 0.108 0.418 40 T N 9.964 124.483 114.554 -0.059 0.000 2.867 40 T HA 0.422 4.931 4.350 -0.060 -0.195 0.282 40 T C -1.155 173.507 174.700 -0.063 0.000 1.000 40 T CA 0.514 62.579 62.100 -0.058 0.000 1.042 40 T CB 1.712 70.552 68.868 -0.047 0.000 0.973 40 T HN 0.627 8.839 8.240 -0.046 0.000 0.465 41 I N 4.682 125.212 120.570 -0.067 0.000 2.439 41 I HA 0.210 4.355 4.170 -0.041 0.000 0.283 41 I C -0.888 175.154 176.117 -0.126 0.000 1.023 41 I CA -1.079 60.188 61.300 -0.055 0.000 1.100 41 I CB 2.495 40.509 38.000 0.024 0.000 1.238 41 I HN 0.557 8.667 8.210 -0.080 0.053 0.445 42 S N 7.705 123.354 115.700 -0.086 0.000 2.585 42 S HA -0.079 4.323 4.470 -0.113 0.000 0.273 42 S C -1.336 173.240 174.600 -0.042 0.000 1.339 42 S CA 0.086 58.242 58.200 -0.075 0.000 1.028 42 S CB 0.869 64.059 63.200 -0.016 0.000 0.906 42 S HN -0.436 7.835 8.310 -0.066 0.000 0.528 43 H N 4.716 123.815 119.070 0.048 0.000 2.495 43 H HA 0.174 4.763 4.556 0.056 0.000 0.350 43 H C -0.501 174.860 175.328 0.055 0.000 1.202 43 H CA 0.226 56.304 56.048 0.051 0.000 1.322 43 H CB 1.477 31.263 29.762 0.040 0.000 1.544 43 H HN 0.163 8.479 8.280 0.060 0.000 0.565 44 A N 2.376 125.322 122.820 0.210 0.000 2.048 44 A HA 0.206 4.599 4.320 0.123 0.000 0.197 44 A C 0.595 178.221 177.584 0.069 0.000 1.486 44 A CA 0.757 52.869 52.037 0.124 0.000 1.029 44 A CB 1.108 20.179 19.000 0.118 0.000 1.101 44 A HN 0.397 8.684 8.150 0.228 0.000 0.470 45 T N -3.023 111.548 114.554 0.029 0.000 3.035 45 T HA -0.086 4.265 4.350 0.002 0.000 0.259 45 T C 0.362 175.037 174.700 -0.041 0.000 1.078 45 T CA 0.869 62.959 62.100 -0.018 0.000 1.132 45 T CB 0.385 69.223 68.868 -0.050 0.000 0.900 45 T HN 0.101 8.362 8.240 0.035 0.000 0.480 46 S N 2.322 117.980 115.700 -0.069 0.000 2.775 46 S HA 0.081 4.534 4.470 -0.027 0.000 0.277 46 S C -0.839 173.777 174.600 0.026 0.000 1.156 46 S CA -0.820 57.344 58.200 -0.060 0.000 1.081 46 S CB 1.855 64.969 63.200 -0.144 0.000 1.054 46 S HN -0.366 7.899 8.310 -0.074 0.000 0.482 47 N N 6.702 125.433 118.700 0.052 0.000 3.103 47 N HA 0.006 4.819 4.740 0.122 0.000 0.305 47 N C -0.534 175.020 175.510 0.074 0.000 1.232 47 N CA 0.245 53.344 53.050 0.082 0.000 1.190 47 N CB -1.570 36.954 38.487 0.062 0.000 1.461 47 N HN 0.524 8.924 8.380 0.033 0.000 0.538 48 R N 1.295 121.856 120.500 0.103 0.000 2.107 48 R HA 0.165 4.541 4.340 0.059 0.000 0.195 48 R C -0.403 175.955 176.300 0.097 0.000 1.214 48 R CA 0.695 56.847 56.100 0.085 0.000 1.129 48 R CB 1.452 31.795 30.300 0.072 0.000 1.045 48 R HN -0.043 8.266 8.270 0.153 0.052 0.489 49 Q N -2.245 117.646 119.800 0.151 0.000 2.386 49 Q HA 0.427 4.802 4.340 0.058 0.000 0.274 49 Q C -2.398 173.631 176.000 0.047 0.000 1.011 49 Q CA -2.526 53.332 55.803 0.091 0.000 0.867 49 Q CB 2.474 31.253 28.738 0.068 0.000 1.409 49 Q HN -0.184 8.239 8.270 0.256 0.000 0.395 50 P HA 0.133 4.454 4.420 -0.320 -0.094 0.282 50 P C -1.907 175.290 177.300 -0.171 0.000 1.286 50 P CA -0.523 62.474 63.100 -0.172 0.000 0.777 50 P CB 1.214 32.859 31.700 -0.092 0.000 1.184 51 A N -0.802 121.911 122.820 -0.178 0.000 2.340 51 A HA 0.265 4.551 4.320 -0.056 0.000 0.297 51 A C -1.435 176.112 177.584 -0.062 0.000 1.195 51 A CA -1.014 50.967 52.037 -0.094 0.000 0.769 51 A CB 1.624 20.577 19.000 -0.077 0.000 1.163 51 A HN 0.224 8.211 8.150 -0.190 0.049 0.472 52 K N 4.749 125.122 120.400 -0.045 0.000 2.174 52 K HA 0.262 4.725 4.320 -0.053 -0.175 0.275 52 K C -0.860 175.708 176.600 -0.054 0.000 1.015 52 K CA -0.582 55.678 56.287 -0.046 0.000 0.933 52 K CB 1.351 33.832 32.500 -0.033 0.000 1.025 52 K HN 0.250 8.480 8.250 -0.033 0.000 0.463 53 L N 2.987 124.169 121.223 -0.070 0.000 2.406 53 L HA 0.278 4.572 4.340 -0.075 0.000 0.270 53 L C -1.421 175.412 176.870 -0.062 0.000 0.982 53 L CA -1.095 53.693 54.840 -0.087 0.000 0.843 53 L CB 3.470 45.437 42.059 -0.153 0.000 1.225 53 L HN 0.775 8.851 8.230 -0.068 0.114 0.412 54 N N 4.948 123.625 118.700 -0.038 0.000 2.438 54 N HA -0.109 4.616 4.740 -0.025 0.000 0.267 54 N C 0.657 176.156 175.510 -0.019 0.000 1.222 54 N CA 1.298 54.334 53.050 -0.022 0.000 0.930 54 N CB 0.242 38.725 38.487 -0.007 0.000 1.083 54 N HN 0.560 8.921 8.380 -0.033 0.000 0.476 55 L N 3.894 125.101 121.223 -0.026 0.000 2.313 55 L HA -0.134 4.190 4.340 -0.027 0.000 0.214 55 L C 0.651 177.516 176.870 -0.008 0.000 1.119 55 L CA 0.848 55.673 54.840 -0.026 0.000 0.809 55 L CB -0.588 41.446 42.059 -0.040 0.000 0.933 55 L HN -0.150 8.062 8.230 -0.029 0.000 0.449 56 L N -6.458 114.764 121.223 -0.001 0.000 2.131 56 L HA -0.251 4.092 4.340 0.004 0.000 0.210 56 L C 1.098 177.983 176.870 0.026 0.000 1.092 56 L CA 2.207 57.053 54.840 0.010 0.000 0.759 56 L CB -0.396 41.672 42.059 0.014 0.000 0.903 56 L HN -0.042 8.148 8.230 -0.004 0.037 0.435 57 T N -4.556 110.020 114.554 0.036 0.000 3.040 57 T HA -0.092 4.298 4.350 0.067 0.000 0.252 57 T C 0.749 175.485 174.700 0.061 0.000 1.064 57 T CA 0.277 62.417 62.100 0.066 0.000 1.110 57 T CB 1.098 70.029 68.868 0.105 0.000 0.921 57 T HN -0.728 7.512 8.240 0.027 0.017 0.480 58 C N 2.382 121.707 119.300 0.041 0.000 2.649 58 C HA 0.037 4.703 4.460 0.055 -0.174 0.377 58 C C -0.882 174.131 174.990 0.038 0.000 1.321 58 C CA 1.306 60.348 59.018 0.039 0.000 2.368 58 C CB 1.805 29.555 27.740 0.016 0.000 2.597 58 C HN -0.451 7.717 8.230 0.027 0.077 0.678 59 Q N 2.168 122.002 119.800 0.055 0.000 2.309 59 Q HA 0.274 4.637 4.340 0.038 0.000 0.270 59 Q C -1.690 174.362 176.000 0.087 0.000 1.023 59 Q CA -1.105 54.732 55.803 0.056 0.000 0.758 59 Q CB 2.710 31.480 28.738 0.054 0.000 1.247 59 Q HN 0.647 8.844 8.270 0.070 0.114 0.455 60 V N 7.674 127.628 119.914 0.066 0.000 2.387 60 V HA 0.008 4.359 4.120 0.175 -0.127 0.260 60 V C 0.104 176.270 176.094 0.121 0.000 1.054 60 V CA -0.326 62.032 62.300 0.096 0.000 0.967 60 V CB -0.729 31.088 31.823 -0.010 0.000 1.036 60 V HN 0.478 8.688 8.190 0.033 0.000 0.481 61 K N 9.076 129.593 120.400 0.195 0.000 2.356 61 K HA 0.514 4.913 4.320 0.131 0.000 0.243 61 K C -1.791 174.955 176.600 0.242 0.000 1.072 61 K CA -4.063 52.331 56.287 0.179 0.000 1.014 61 K CB -0.178 32.418 32.500 0.160 0.000 1.523 61 K HN 0.904 9.204 8.250 0.256 0.103 0.455 62 P HA 0.018 4.711 4.420 0.454 0.000 0.271 62 P C -0.214 177.236 177.300 0.251 0.000 1.226 62 P CA -0.720 62.563 63.100 0.307 0.000 0.765 62 P CB 0.066 31.900 31.700 0.224 0.000 0.835 63 N N 4.967 123.818 118.700 0.252 0.000 2.187 63 N HA -0.355 4.455 4.740 0.117 0.000 0.236 63 N C -0.132 175.443 175.510 0.109 0.000 1.244 63 N CA 1.226 54.354 53.050 0.130 0.000 0.850 63 N CB 0.403 38.913 38.487 0.039 0.000 1.090 63 N HN 0.079 8.549 8.380 0.330 0.108 0.450 64 A N 0.511 123.372 122.820 0.068 0.000 1.924 64 A HA 0.003 4.365 4.320 0.070 0.000 0.211 64 A C 0.452 178.057 177.584 0.036 0.000 1.198 64 A CA 1.594 53.664 52.037 0.056 0.000 0.657 64 A CB 0.247 19.275 19.000 0.046 0.000 0.852 64 A HN 0.484 8.667 8.150 0.056 0.000 0.454 65 E N -2.814 117.395 120.200 0.015 0.000 2.629 65 E HA 0.107 4.460 4.350 0.005 0.000 0.197 65 E C -0.704 175.876 176.600 -0.033 0.000 0.955 65 E CA 0.138 56.537 56.400 -0.002 0.000 1.191 65 E CB 0.554 30.254 29.700 -0.001 0.000 1.175 65 E HN -0.099 8.270 8.360 0.015 0.000 0.501 66 D N 2.521 122.895 120.400 -0.043 0.000 2.483 66 D HA -0.153 4.441 4.640 -0.077 0.000 0.261 66 D C -0.360 175.844 176.300 -0.160 0.000 1.318 66 D CA 0.408 54.359 54.000 -0.083 0.000 1.201 66 D CB -1.441 39.318 40.800 -0.070 0.000 1.127 66 D HN -0.074 8.281 8.370 -0.024 0.000 0.519 67 K N 3.471 123.761 120.400 -0.182 0.000 2.402 67 K HA -0.282 3.872 4.320 -0.417 -0.084 0.265 67 K C 0.316 176.618 176.600 -0.496 0.000 0.978 67 K CA 0.791 56.876 56.287 -0.337 0.000 0.913 67 K CB 0.643 33.027 32.500 -0.194 0.000 0.954 67 K HN -0.124 8.041 8.250 -0.121 0.013 0.511 68 K N -2.251 117.559 120.400 -0.984 0.000 3.239 68 K HA -0.310 3.565 4.320 -0.742 0.000 0.270 68 K C -1.752 174.593 176.600 -0.423 0.000 1.049 68 K CA 1.447 57.333 56.287 -0.668 0.000 0.769 68 K CB -1.639 30.714 32.500 -0.245 0.000 1.305 68 K HN 0.451 7.741 8.250 -1.600 0.000 0.469 69 S N -4.241 111.195 115.700 -0.440 0.000 2.535 69 S HA 0.318 4.737 4.470 -0.086 0.000 0.272 69 S C -1.834 172.963 174.600 0.330 0.000 1.149 69 S CA -0.167 57.997 58.200 -0.060 0.000 0.888 69 S CB 3.333 66.453 63.200 -0.132 0.000 1.110 69 S HN -0.496 7.301 8.310 -1.068 -0.128 0.463 70 F N 0.314 120.406 119.950 0.237 0.000 2.635 70 F HA 0.496 5.313 4.527 0.246 -0.142 0.314 70 F C -2.987 172.994 175.800 0.302 0.000 1.119 70 F CA -1.029 57.135 58.000 0.274 0.000 1.000 70 F CB 3.219 42.381 39.000 0.271 0.000 1.278 70 F HN 0.030 8.273 8.300 -0.095 0.000 0.446 71 D N 2.147 122.770 120.400 0.371 0.000 2.217 71 D HA 0.361 5.139 4.640 0.231 0.000 0.243 71 D C -1.960 174.582 176.300 0.404 0.000 1.054 71 D CA -0.566 53.619 54.000 0.309 0.000 0.838 71 D CB 3.695 44.648 40.800 0.255 0.000 1.162 71 D HN 0.416 8.913 8.370 0.400 0.113 0.472 72 L N 5.028 126.510 121.223 0.431 0.000 2.264 72 L HA 0.323 4.989 4.340 0.324 -0.131 0.287 72 L C -1.388 175.631 176.870 0.249 0.000 1.039 72 L CA -0.954 54.115 54.840 0.381 0.000 0.829 72 L CB 1.561 43.925 42.059 0.508 0.000 1.211 72 L HN -0.181 8.294 8.230 0.408 0.000 0.427 73 I N 8.544 129.218 120.570 0.173 0.000 2.337 73 I HA 0.117 4.474 4.170 0.147 -0.099 0.291 73 I C -0.859 175.326 176.117 0.113 0.000 1.046 73 I CA 0.359 61.738 61.300 0.132 0.000 1.324 73 I CB 0.213 38.267 38.000 0.091 0.000 1.409 73 I HN 0.825 9.033 8.210 0.165 0.101 0.494 74 S N 6.626 122.414 115.700 0.147 0.000 2.718 74 S HA 0.385 4.910 4.470 0.092 0.000 0.300 74 S C -0.685 173.998 174.600 0.137 0.000 1.117 74 S CA -2.795 55.483 58.200 0.130 0.000 1.002 74 S CB 2.338 65.622 63.200 0.140 0.000 1.092 74 S HN 0.552 8.883 8.310 0.207 0.103 0.542 75 H N 5.987 125.092 119.070 0.059 0.000 3.257 75 H HA -0.214 4.367 4.556 0.041 0.000 0.256 75 H C -0.502 174.859 175.328 0.055 0.000 0.885 75 H CA 2.505 58.582 56.048 0.048 0.000 1.406 75 H CB -0.112 29.672 29.762 0.038 0.000 1.506 75 H HN 0.573 8.994 8.280 0.236 0.000 0.527 76 N N -0.377 118.290 118.700 -0.055 0.000 2.721 76 N HA -0.368 4.347 4.740 -0.040 0.000 0.249 76 N C -0.792 174.747 175.510 0.048 0.000 1.072 76 N CA 1.304 54.351 53.050 -0.004 0.000 0.710 76 N CB -0.970 37.539 38.487 0.036 0.000 0.993 76 N HN 0.441 8.706 8.380 -0.193 0.000 0.547 77 R N -3.642 116.901 120.500 0.072 0.000 2.663 77 R HA 0.303 4.653 4.340 0.017 0.000 0.267 77 R C -1.996 174.366 176.300 0.104 0.000 1.038 77 R CA -0.690 55.460 56.100 0.085 0.000 0.886 77 R CB 4.769 35.181 30.300 0.186 0.000 1.249 77 R HN 0.213 8.427 8.270 0.069 0.098 0.463 78 T N 2.939 117.490 114.554 -0.006 0.000 2.841 78 T HA 0.308 4.716 4.350 0.097 0.000 0.285 78 T C -1.107 173.437 174.700 -0.259 0.000 0.991 78 T CA -0.545 61.530 62.100 -0.041 0.000 0.966 78 T CB 1.573 70.376 68.868 -0.108 0.000 0.962 78 T HN 0.248 8.421 8.240 -0.111 0.000 0.438 79 Y N 5.064 125.179 120.300 -0.308 0.000 2.567 79 Y HA 0.251 4.481 4.550 -0.534 0.000 0.333 79 Y C -1.340 174.182 175.900 -0.630 0.000 1.106 79 Y CA -1.558 56.267 58.100 -0.458 0.000 1.157 79 Y CB 3.682 42.004 38.460 -0.229 0.000 1.277 79 Y HN 0.197 8.601 8.280 0.208 0.000 0.490 80 H N 0.745 119.632 119.070 -0.305 0.000 2.727 80 H HA 0.570 5.272 4.556 -0.081 -0.195 0.330 80 H C -1.190 173.901 175.328 -0.394 0.000 0.986 80 H CA -1.404 54.496 56.048 -0.248 0.000 1.251 80 H CB 1.726 31.329 29.762 -0.266 0.000 1.493 80 H HN 0.287 8.243 8.280 -0.539 0.000 0.515 81 F N 2.515 122.442 119.950 -0.039 0.000 2.579 81 F HA 0.893 5.694 4.527 0.092 -0.219 0.324 81 F C -1.368 174.136 175.800 -0.494 0.000 1.058 81 F CA -1.768 56.020 58.000 -0.353 0.000 0.944 81 F CB 4.776 43.054 39.000 -1.204 0.000 1.245 81 F HN -0.060 8.195 8.300 -0.075 0.000 0.477 82 Q N -1.293 118.408 119.800 -0.165 0.000 2.295 82 Q HA 0.327 4.483 4.340 -0.307 0.000 0.268 82 Q C -2.390 173.571 176.000 -0.066 0.000 1.010 82 Q CA -1.256 54.334 55.803 -0.355 0.000 0.856 82 Q CB 4.739 32.829 28.738 -1.080 0.000 1.349 82 Q HN 0.363 8.693 8.270 0.101 0.000 0.412 83 A N 5.050 127.917 122.820 0.078 0.000 2.280 83 A HA -0.032 4.415 4.320 0.212 0.000 0.268 83 A C -0.586 177.055 177.584 0.095 0.000 1.111 83 A CA -0.216 51.939 52.037 0.197 0.000 0.814 83 A CB 1.324 20.564 19.000 0.399 0.000 1.093 83 A HN 0.352 8.556 8.150 0.091 0.000 0.498 84 E N -1.898 118.400 120.200 0.163 0.000 2.166 84 E HA -0.035 4.345 4.350 0.051 0.000 0.192 84 E C -1.036 175.615 176.600 0.085 0.000 0.967 84 E CA 1.249 57.712 56.400 0.105 0.000 0.840 84 E CB 1.040 30.824 29.700 0.139 0.000 0.795 84 E HN 0.324 8.837 8.360 0.255 0.000 0.470 85 D N -5.346 115.133 120.400 0.132 0.000 2.592 85 D HA 0.183 4.862 4.640 0.064 0.000 0.263 85 D C -0.351 176.034 176.300 0.142 0.000 1.132 85 D CA -1.748 52.315 54.000 0.105 0.000 0.996 85 D CB 2.617 43.475 40.800 0.096 0.000 1.442 85 D HN -0.950 7.537 8.370 0.194 0.000 0.486 86 E N -0.302 119.963 120.200 0.109 0.000 2.072 86 E HA -0.299 4.140 4.350 0.149 0.000 0.191 86 E C 1.701 178.417 176.600 0.192 0.000 0.985 86 E CA 3.794 60.277 56.400 0.138 0.000 0.801 86 E CB 0.223 29.974 29.700 0.086 0.000 0.750 86 E HN 0.391 8.797 8.360 0.077 0.000 0.452 87 Q N -1.925 117.959 119.800 0.141 0.000 2.079 87 Q HA -0.319 4.097 4.340 0.128 0.000 0.200 87 Q C 2.164 178.247 176.000 0.139 0.000 0.974 87 Q CA 3.519 59.397 55.803 0.125 0.000 0.840 87 Q CB -0.460 28.325 28.738 0.079 0.000 0.898 87 Q HN -0.325 8.179 8.270 0.113 -0.166 0.430 88 D N -1.205 119.299 120.400 0.173 0.000 2.117 88 D HA -0.213 4.470 4.640 0.072 0.000 0.197 88 D C 1.591 178.099 176.300 0.346 0.000 0.987 88 D CA 2.936 57.064 54.000 0.213 0.000 0.829 88 D CB -0.382 40.605 40.800 0.312 0.000 0.961 88 D HN -0.034 8.439 8.370 0.171 0.000 0.460 89 Y N 0.602 121.057 120.300 0.258 0.000 2.070 89 Y HA -0.437 4.345 4.550 0.386 0.000 0.279 89 Y C 1.592 177.583 175.900 0.151 0.000 1.134 89 Y CA 3.803 62.057 58.100 0.257 0.000 1.113 89 Y CB 0.054 38.618 38.460 0.174 0.000 0.981 89 Y HN -0.562 7.974 8.280 0.426 0.000 0.487 90 V N -0.670 119.275 119.914 0.051 0.000 2.252 90 V HA -0.678 3.285 4.120 -0.262 0.000 0.255 90 V C 1.959 177.885 176.094 -0.280 0.000 1.071 90 V CA 4.969 67.195 62.300 -0.123 0.000 1.050 90 V CB -0.662 31.214 31.823 0.088 0.000 0.654 90 V HN -0.303 8.112 8.190 0.375 0.000 0.448 91 A N -0.862 121.890 122.820 -0.114 0.000 1.845 91 A HA -0.348 3.770 4.320 -0.336 0.000 0.215 91 A C 1.593 179.005 177.584 -0.287 0.000 1.195 91 A CA 3.116 55.054 52.037 -0.166 0.000 0.616 91 A CB -0.544 18.443 19.000 -0.021 0.000 0.832 91 A HN -0.702 7.457 8.150 0.012 -0.002 0.443 92 W N -1.934 119.218 121.300 -0.246 0.000 2.280 92 W HA -0.499 4.009 4.660 -0.253 0.000 0.332 92 W C 2.108 178.335 176.519 -0.487 0.000 1.300 92 W CA 3.916 61.063 57.345 -0.330 0.000 1.274 92 W CB -0.189 29.088 29.460 -0.305 0.000 1.141 92 W HN -0.229 7.881 8.180 -0.117 0.000 0.474 93 I N -3.855 116.497 120.570 -0.363 0.000 2.151 93 I HA -0.555 3.339 4.170 -0.459 0.000 0.243 93 I C 2.504 178.404 176.117 -0.361 0.000 1.080 93 I CA 3.627 64.653 61.300 -0.455 0.000 1.339 93 I CB -1.223 36.414 38.000 -0.605 0.000 1.039 93 I HN 0.188 8.134 8.210 -0.441 0.000 0.409 94 S N -1.471 113.957 115.700 -0.452 0.000 2.383 94 S HA -0.294 3.932 4.470 -0.406 0.000 0.229 94 S C 1.980 176.391 174.600 -0.315 0.000 1.030 94 S CA 3.523 61.421 58.200 -0.503 0.000 1.002 94 S CB -0.362 62.182 63.200 -1.095 0.000 0.829 94 S HN -0.671 7.252 8.310 -0.516 0.077 0.467 95 V N 2.622 122.384 119.914 -0.254 0.000 2.232 95 V HA -0.354 3.831 4.120 -0.118 -0.136 0.239 95 V C 2.152 178.179 176.094 -0.112 0.000 1.040 95 V CA 4.088 66.302 62.300 -0.144 0.000 0.996 95 V CB 0.017 31.759 31.823 -0.135 0.000 0.638 95 V HN 0.119 8.036 8.190 -0.288 0.100 0.453 96 L N -1.561 119.601 121.223 -0.101 0.000 2.058 96 L HA -0.576 3.716 4.340 -0.081 0.000 0.226 96 L C 2.475 179.277 176.870 -0.113 0.000 1.089 96 L CA 3.394 58.162 54.840 -0.120 0.000 0.799 96 L CB -1.003 40.917 42.059 -0.232 0.000 0.900 96 L HN 0.052 8.240 8.230 -0.070 0.000 0.442 97 T N -0.894 113.580 114.554 -0.134 0.000 2.708 97 T HA -0.407 3.894 4.350 -0.081 0.000 0.266 97 T C 1.756 176.407 174.700 -0.082 0.000 1.037 97 T CA 4.989 67.027 62.100 -0.102 0.000 1.146 97 T CB -0.347 68.453 68.868 -0.113 0.000 0.865 97 T HN -0.322 7.818 8.240 -0.173 -0.004 0.435 98 N N 1.668 120.311 118.700 -0.094 0.000 2.013 98 N HA -0.346 4.357 4.740 -0.061 0.000 0.195 98 N C 2.059 177.537 175.510 -0.054 0.000 1.051 98 N CA 2.971 55.979 53.050 -0.069 0.000 0.851 98 N CB -0.747 37.699 38.487 -0.068 0.000 1.044 98 N HN -0.379 7.866 8.380 -0.123 0.061 0.422 99 S N 0.443 116.110 115.700 -0.054 0.000 2.389 99 S HA -0.467 3.979 4.470 -0.039 0.000 0.231 99 S C 1.657 176.233 174.600 -0.039 0.000 1.052 99 S CA 3.739 61.913 58.200 -0.043 0.000 1.053 99 S CB -0.123 63.052 63.200 -0.041 0.000 0.886 99 S HN 0.228 8.398 8.310 -0.063 0.102 0.456 100 K N 0.509 120.884 120.400 -0.042 0.000 1.985 100 K HA -0.369 3.934 4.320 -0.028 0.000 0.210 100 K C 2.181 178.764 176.600 -0.029 0.000 1.047 100 K CA 3.016 59.284 56.287 -0.033 0.000 0.932 100 K CB -0.075 32.405 32.500 -0.033 0.000 0.716 100 K HN -0.780 7.346 8.250 -0.051 0.093 0.439 101 E N -1.133 119.047 120.200 -0.032 0.000 2.007 101 E HA -0.314 4.022 4.350 -0.024 0.000 0.194 101 E C 2.674 179.254 176.600 -0.032 0.000 0.999 101 E CA 2.718 59.100 56.400 -0.029 0.000 0.811 101 E CB -0.698 28.984 29.700 -0.031 0.000 0.762 101 E HN -0.300 8.037 8.360 -0.038 0.000 0.450 102 E N -2.082 118.097 120.200 -0.035 0.000 2.301 102 E HA -0.294 4.035 4.350 -0.036 0.000 0.202 102 E C 1.633 178.209 176.600 -0.040 0.000 1.017 102 E CA 2.654 59.032 56.400 -0.036 0.000 0.831 102 E CB -0.636 29.043 29.700 -0.034 0.000 0.742 102 E HN 0.223 8.562 8.360 -0.036 0.000 0.491 103 A N -3.530 119.268 122.820 -0.037 0.000 1.997 103 A HA -0.073 4.221 4.320 -0.044 0.000 0.212 103 A C 1.166 178.724 177.584 -0.042 0.000 1.178 103 A CA 1.690 53.704 52.037 -0.038 0.000 0.698 103 A CB 0.051 19.035 19.000 -0.028 0.000 0.842 103 A HN -0.704 7.248 8.150 -0.034 0.177 0.458 104 L N -1.054 120.148 121.223 -0.034 0.000 2.068 104 L HA -0.277 4.049 4.340 -0.023 0.000 0.204 104 L C 2.685 179.526 176.870 -0.048 0.000 1.076 104 L CA 2.637 57.460 54.840 -0.029 0.000 0.753 104 L CB 0.083 42.133 42.059 -0.014 0.000 0.910 104 L HN -0.096 7.992 8.230 -0.030 0.124 0.439 105 T N 0.277 114.803 114.554 -0.047 0.000 2.778 105 T HA -0.313 4.010 4.350 -0.045 0.000 0.269 105 T C 0.964 175.613 174.700 -0.085 0.000 1.050 105 T CA 3.542 65.609 62.100 -0.054 0.000 1.137 105 T CB 0.253 69.095 68.868 -0.044 0.000 0.860 105 T HN 0.288 8.396 8.240 -0.040 0.108 0.468 106 M N -4.294 115.245 119.600 -0.101 0.000 2.495 106 M HA 0.166 4.558 4.480 -0.146 0.000 0.237 106 M C -0.970 175.181 176.300 -0.249 0.000 1.131 106 M CA -0.111 55.101 55.300 -0.147 0.000 1.032 106 M CB 0.472 33.003 32.600 -0.114 0.000 1.513 106 M HN -0.707 7.512 8.290 -0.082 0.021 0.488 107 A N 0.200 122.891 122.820 -0.216 0.000 2.269 107 A HA 0.204 4.232 4.320 -0.486 0.000 0.327 107 A C -0.869 176.537 177.584 -0.296 0.000 1.112 107 A CA -0.583 51.282 52.037 -0.287 0.000 0.865 107 A CB 1.176 20.132 19.000 -0.074 0.000 1.227 107 A HN -0.504 7.335 8.150 -0.137 0.230 0.498 108 F N -0.805 119.144 119.950 -0.001 0.000 2.471 108 F HA -0.010 4.517 4.527 -0.000 0.000 0.353 108 F C 0.840 176.640 175.800 0.001 0.000 1.113 108 F CA -0.077 57.923 58.000 0.000 0.000 1.262 108 F CB 0.655 39.655 39.000 0.000 0.000 1.146 108 F HN -0.178 8.072 8.300 -0.083 0.000 0.578 109 S N 2.316 118.114 115.700 0.163 0.000 2.387 109 S HA -0.005 4.512 4.470 0.079 0.000 0.221 109 S C 0.420 175.076 174.600 0.093 0.000 1.041 109 S CA 1.233 59.490 58.200 0.095 0.000 0.959 109 S CB 0.617 63.852 63.200 0.058 0.000 0.843 109 S HN 0.368 8.777 8.310 0.166 0.000 0.488 110 G N 1.434 110.292 108.800 0.097 0.000 2.667 110 G HA2 0.280 4.271 3.960 0.052 0.000 0.298 110 G HA3 0.280 4.268 3.960 0.046 0.000 0.298 110 G C -2.839 172.087 174.900 0.044 0.000 1.377 110 G CA -0.655 44.481 45.100 0.060 0.000 0.964 110 G HN -0.526 7.834 8.290 0.118 0.000 0.493 111 P HA 0.065 4.444 4.420 -0.068 0.000 0.271 111 P C -1.199 176.090 177.300 -0.018 0.000 1.218 111 P CA -0.565 62.516 63.100 -0.032 0.000 0.780 111 P CB 0.994 32.670 31.700 -0.040 0.000 0.901 112 S N 1.527 117.209 115.700 -0.031 0.000 2.737 112 S HA 0.130 4.594 4.470 -0.011 0.000 0.269 112 S C -0.520 174.065 174.600 -0.026 0.000 1.150 112 S CA -0.044 58.147 58.200 -0.016 0.000 1.077 112 S CB 0.832 64.033 63.200 0.002 0.000 1.075 112 S HN -0.009 8.266 8.310 -0.058 0.000 0.476 113 S N 4.792 120.478 115.700 -0.023 0.000 2.998 113 S HA -0.133 4.317 4.470 -0.032 0.000 0.348 113 S C 0.346 174.935 174.600 -0.019 0.000 1.210 113 S CA 0.568 58.754 58.200 -0.024 0.000 1.118 113 S CB 0.454 63.644 63.200 -0.017 0.000 0.832 113 S HN 0.226 8.525 8.310 -0.019 0.000 0.516 114 G N 0.000 108.786 108.800 -0.024 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 114 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 114 G HN 0.000 8.270 8.290 -0.033 0.000 0.925