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 2dhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKL CGYLSKFGGK GPIRGWKSRW FFYDERKCQL YYSRTAQDAN DATA SEQUENCE PLDSIDLSSA VFDCKADAEE GIFEIKTPSR VITLKAATKQ AMLYWLQQLQ DATA SEQUENCE MKRWEFHNSP PAPSGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 S N 0.833 116.540 115.700 0.011 0.000 2.568 2 S HA 0.448 4.925 4.470 0.011 0.000 0.302 2 S C -1.300 173.305 174.600 0.009 0.000 1.082 2 S CA -0.149 58.058 58.200 0.011 0.000 1.009 2 S CB 1.242 64.450 63.200 0.014 0.000 1.069 2 S HN 0.083 8.399 8.310 0.011 0.000 0.500 3 S N 0.885 116.589 115.700 0.008 0.000 2.636 3 S HA 0.048 4.522 4.470 0.007 0.000 0.268 3 S C 0.276 174.879 174.600 0.005 0.000 1.159 3 S CA 0.021 58.225 58.200 0.006 0.000 0.815 3 S CB 0.660 63.863 63.200 0.005 0.000 1.130 3 S HN 0.024 8.339 8.310 0.008 0.000 0.471 4 G N 2.611 111.414 108.800 0.004 0.000 3.138 4 G HA2 -0.181 3.781 3.960 0.002 0.000 0.247 4 G HA3 -0.181 3.781 3.960 0.003 0.000 0.247 4 G C -0.969 173.934 174.900 0.005 0.000 1.642 4 G CA -0.241 44.861 45.100 0.004 0.000 1.087 4 G HN 0.228 8.521 8.290 0.004 0.000 0.558 5 S N 2.384 118.088 115.700 0.006 0.000 2.548 5 S HA 0.205 4.680 4.470 0.008 0.000 0.286 5 S C -1.268 173.339 174.600 0.012 0.000 1.098 5 S CA -0.668 57.537 58.200 0.009 0.000 0.930 5 S CB 2.194 65.399 63.200 0.008 0.000 1.070 5 S HN 0.044 8.358 8.310 0.006 0.000 0.480 6 S N 2.827 118.535 115.700 0.014 0.000 2.617 6 S HA 0.172 4.652 4.470 0.017 0.000 0.283 6 S C 0.791 175.404 174.600 0.021 0.000 1.189 6 S CA 0.283 58.493 58.200 0.017 0.000 1.036 6 S CB 0.541 63.751 63.200 0.016 0.000 1.014 6 S HN 0.170 8.487 8.310 0.012 0.000 0.522 7 G N 2.056 110.871 108.800 0.026 0.000 2.392 7 G HA2 -0.265 3.718 3.960 0.037 0.000 0.215 7 G HA3 -0.265 3.714 3.960 0.031 0.000 0.215 7 G C -0.138 174.785 174.900 0.038 0.000 1.097 7 G CA -0.340 44.780 45.100 0.033 0.000 0.840 7 G HN 0.343 8.649 8.290 0.026 0.000 0.492 8 K N 0.270 120.689 120.400 0.032 0.000 3.041 8 K HA 0.088 4.429 4.320 0.034 0.000 0.243 8 K C -0.143 176.476 176.600 0.032 0.000 1.167 8 K CA -0.545 55.760 56.287 0.030 0.000 1.235 8 K CB -1.300 31.210 32.500 0.018 0.000 1.205 8 K HN 0.192 8.459 8.250 0.029 0.000 0.448 9 K N -1.810 118.622 120.400 0.053 0.000 2.274 9 K HA -0.197 4.157 4.320 0.056 0.000 0.255 9 K C -0.595 176.029 176.600 0.040 0.000 1.005 9 K CA -0.076 56.253 56.287 0.070 0.000 0.864 9 K CB 0.422 32.995 32.500 0.122 0.000 1.013 9 K HN -0.812 7.371 8.250 0.060 0.103 0.519 10 L N 2.066 123.302 121.223 0.022 0.000 2.301 10 L HA 0.400 4.661 4.340 -0.132 0.000 0.278 10 L C -1.507 175.349 176.870 -0.024 0.000 1.022 10 L CA -0.458 54.314 54.840 -0.114 0.000 0.854 10 L CB 0.255 42.129 42.059 -0.308 0.000 1.226 10 L HN 0.177 8.460 8.230 0.089 0.000 0.429 11 C N 3.379 122.675 119.300 -0.006 0.000 3.171 11 C HA 0.799 5.415 4.460 0.118 -0.085 0.308 11 C C -1.120 173.980 174.990 0.184 0.000 1.334 11 C CA -3.205 55.866 59.018 0.090 0.000 1.473 11 C CB 4.222 32.127 27.740 0.275 0.000 1.866 11 C HN 0.084 8.312 8.230 -0.004 0.000 0.465 12 G N -1.008 107.858 108.800 0.109 0.000 2.361 12 G HA2 0.003 4.355 3.960 0.653 0.000 0.299 12 G HA3 0.003 4.462 3.960 0.832 0.000 0.299 12 G C -3.218 171.874 174.900 0.320 0.000 1.544 12 G CA 0.299 45.708 45.100 0.516 0.000 0.860 12 G HN 0.299 8.234 8.290 -0.593 0.000 0.610 13 Y N -0.165 120.506 120.300 0.619 0.000 2.336 13 Y HA 0.186 5.233 4.550 0.641 -0.112 0.335 13 Y C -0.369 175.708 175.900 0.295 0.000 1.046 13 Y CA 1.133 59.558 58.100 0.542 0.000 1.198 13 Y CB 0.984 39.750 38.460 0.511 0.000 1.182 13 Y HN 0.150 8.937 8.280 0.845 0.000 0.502 14 L N 1.274 122.723 121.223 0.377 0.000 2.256 14 L HA 0.444 4.809 4.340 0.041 0.000 0.261 14 L C -1.043 175.943 176.870 0.194 0.000 1.022 14 L CA -1.669 53.204 54.840 0.055 0.000 0.828 14 L CB 4.574 46.293 42.059 -0.566 0.000 1.374 14 L HN 0.609 9.199 8.230 0.600 0.000 0.436 15 S N -0.510 115.232 115.700 0.071 0.000 2.530 15 S HA 0.543 5.427 4.470 0.310 -0.228 0.322 15 S C -1.235 173.614 174.600 0.417 0.000 1.085 15 S CA -1.226 57.126 58.200 0.252 0.000 1.096 15 S CB 1.100 64.395 63.200 0.157 0.000 0.988 15 S HN -0.080 8.180 8.310 -0.082 0.000 0.466 16 K N 7.444 128.063 120.400 0.365 0.000 2.201 16 K HA 0.433 5.018 4.320 0.148 -0.177 0.278 16 K C -0.458 176.185 176.600 0.072 0.000 1.027 16 K CA -0.927 55.483 56.287 0.205 0.000 0.909 16 K CB 2.002 34.571 32.500 0.115 0.000 1.062 16 K HN -0.161 8.293 8.250 0.341 0.000 0.465 17 F N 7.832 127.484 119.950 -0.497 0.000 2.375 17 F HA 0.092 3.947 4.527 -1.335 -0.130 0.313 17 F C 0.146 175.647 175.800 -0.499 0.000 1.176 17 F CA -1.233 56.160 58.000 -1.012 0.000 1.142 17 F CB 2.062 40.240 39.000 -1.370 0.000 1.275 17 F HN -0.159 8.072 8.300 -0.116 0.000 0.544 18 G N 0.733 108.556 108.800 -1.629 0.000 2.109 18 G HA2 -0.225 3.339 3.960 -0.659 0.000 0.249 18 G HA3 -0.225 2.965 3.960 -1.283 0.000 0.249 18 G C -1.306 173.215 174.900 -0.633 0.000 1.126 18 G CA 1.224 45.685 45.100 -1.064 0.000 0.923 18 G HN 0.213 6.853 8.290 -2.803 -0.033 0.439 19 G N 2.196 110.788 108.800 -0.346 0.000 2.635 19 G HA2 0.025 3.867 3.960 -0.197 0.000 0.295 19 G HA3 0.025 3.888 3.960 -0.163 0.000 0.295 19 G C -1.323 173.504 174.900 -0.122 0.000 1.359 19 G CA 0.023 45.003 45.100 -0.200 0.000 1.232 19 G HN -0.115 7.991 8.290 -0.305 0.000 0.597 20 K N -0.119 120.223 120.400 -0.097 0.000 3.150 20 K HA -0.191 4.095 4.320 -0.057 0.000 0.267 20 K C -0.993 175.568 176.600 -0.064 0.000 1.028 20 K CA 0.196 56.446 56.287 -0.062 0.000 0.753 20 K CB -1.258 31.223 32.500 -0.033 0.000 1.288 20 K HN 0.209 8.396 8.250 -0.105 0.000 0.473 21 G N -1.146 107.600 108.800 -0.089 0.000 2.682 21 G HA2 0.256 4.182 3.960 -0.057 0.000 0.290 21 G HA3 0.256 4.160 3.960 -0.092 0.000 0.290 21 G C -1.934 172.916 174.900 -0.083 0.000 1.425 21 G CA -0.845 44.206 45.100 -0.081 0.000 0.807 21 G HN -0.596 7.629 8.290 -0.109 0.000 0.482 22 P HA 0.068 4.456 4.420 -0.054 0.000 0.217 22 P C -0.502 176.753 177.300 -0.074 0.000 1.151 22 P CA 0.750 63.815 63.100 -0.059 0.000 0.828 22 P CB 0.417 32.092 31.700 -0.042 0.000 0.788 23 I N -2.719 117.796 120.570 -0.091 0.000 3.170 23 I HA 0.423 4.534 4.170 -0.098 0.000 0.312 23 I C -1.816 174.191 176.117 -0.183 0.000 1.085 23 I CA -2.384 58.851 61.300 -0.108 0.000 0.999 23 I CB 2.417 40.372 38.000 -0.075 0.000 1.233 23 I HN -0.649 7.508 8.210 -0.089 0.000 0.467 24 R N -0.718 119.652 120.500 -0.216 0.000 2.664 24 R HA 0.431 4.456 4.340 -0.525 0.000 0.286 24 R C -1.496 174.611 176.300 -0.322 0.000 0.967 24 R CA -0.655 55.201 56.100 -0.406 0.000 0.933 24 R CB 1.623 31.655 30.300 -0.446 0.000 1.146 24 R HN 0.259 8.439 8.270 -0.151 0.000 0.468 25 G N 0.269 108.773 108.800 -0.493 0.000 2.336 25 G HA2 -0.132 3.802 3.960 -0.044 0.000 0.300 25 G HA3 -0.132 3.793 3.960 -0.059 0.000 0.300 25 G C -3.268 171.512 174.900 -0.199 0.000 1.375 25 G CA -0.382 44.604 45.100 -0.190 0.000 0.885 25 G HN -0.094 7.770 8.290 -0.889 -0.107 0.599 26 W N -0.586 120.806 121.300 0.152 0.000 2.376 26 W HA 0.508 5.510 4.660 0.148 -0.254 0.322 26 W C -0.089 176.477 176.519 0.078 0.000 1.160 26 W CA -0.914 56.508 57.345 0.128 0.000 1.218 26 W CB 1.693 31.220 29.460 0.111 0.000 1.205 26 W HN 0.031 8.411 8.180 0.334 0.000 0.559 27 K N 2.155 122.747 120.400 0.321 0.000 2.482 27 K HA 0.426 4.867 4.320 0.201 0.000 0.251 27 K C -0.632 176.121 176.600 0.256 0.000 0.936 27 K CA -1.258 55.164 56.287 0.224 0.000 0.791 27 K CB 2.854 35.442 32.500 0.147 0.000 1.213 27 K HN 0.175 8.647 8.250 0.370 0.000 0.428 28 S N 5.512 121.348 115.700 0.226 0.000 2.465 28 S HA -0.017 4.744 4.470 0.286 -0.119 0.307 28 S C 0.140 174.941 174.600 0.334 0.000 1.187 28 S CA 0.689 59.047 58.200 0.263 0.000 1.141 28 S CB -0.499 62.813 63.200 0.187 0.000 1.108 28 S HN 0.392 8.815 8.310 0.188 0.000 0.525 29 R N 5.187 125.942 120.500 0.425 0.000 2.711 29 R HA 0.300 4.863 4.340 0.372 0.000 0.284 29 R C -1.872 174.758 176.300 0.551 0.000 0.968 29 R CA -2.421 53.925 56.100 0.411 0.000 0.924 29 R CB 3.327 33.783 30.300 0.260 0.000 1.162 29 R HN 0.763 9.301 8.270 0.447 0.000 0.465 30 W N 3.067 124.493 121.300 0.210 0.000 2.335 30 W HA 0.048 4.679 4.660 -0.049 0.000 0.306 30 W C -2.960 173.543 176.519 -0.026 0.000 1.216 30 W CA -0.540 56.830 57.345 0.041 0.000 1.237 30 W CB 1.277 30.729 29.460 -0.014 0.000 1.243 30 W HN 0.322 8.784 8.180 0.469 0.000 0.493 31 F N 6.571 126.102 119.950 -0.698 0.000 2.480 31 F HA 0.185 4.493 4.527 -0.364 0.000 0.329 31 F C -1.679 173.669 175.800 -0.752 0.000 1.091 31 F CA -1.212 56.443 58.000 -0.574 0.000 0.972 31 F CB 2.874 41.634 39.000 -0.399 0.000 1.150 31 F HN 0.090 8.173 8.300 -0.362 0.000 0.467 32 F N -0.526 119.296 119.950 -0.213 0.000 2.615 32 F HA 0.596 5.223 4.527 -0.026 -0.116 0.312 32 F C -2.999 172.924 175.800 0.205 0.000 1.119 32 F CA -1.994 55.966 58.000 -0.068 0.000 0.979 32 F CB 2.417 41.347 39.000 -0.115 0.000 1.266 32 F HN 0.928 8.847 8.300 -0.467 0.101 0.444 33 Y N 3.063 123.574 120.300 0.352 0.000 2.301 33 Y HA 0.031 4.720 4.550 0.231 0.000 0.328 33 Y C -1.421 174.733 175.900 0.424 0.000 1.242 33 Y CA 0.302 58.579 58.100 0.295 0.000 1.323 33 Y CB 2.136 40.702 38.460 0.176 0.000 1.266 33 Y HN 0.168 8.769 8.280 0.535 0.000 0.527 34 D N 2.830 122.963 120.400 -0.444 0.000 2.375 34 D HA 0.249 4.982 4.640 0.155 0.000 0.247 34 D C -1.178 174.924 176.300 -0.329 0.000 1.061 34 D CA -1.875 52.036 54.000 -0.148 0.000 0.834 34 D CB 3.217 44.017 40.800 -0.000 0.000 1.247 34 D HN 0.010 7.682 8.370 -1.164 0.000 0.489 35 E N 0.651 120.929 120.200 0.130 0.000 2.423 35 E HA 0.155 4.747 4.350 0.404 0.000 0.198 35 E C -0.155 176.509 176.600 0.107 0.000 1.038 35 E CA 0.504 57.056 56.400 0.254 0.000 1.011 35 E CB -0.355 29.515 29.700 0.282 0.000 1.118 35 E HN 0.436 8.886 8.360 0.151 0.000 0.451 36 R N -0.956 119.564 120.500 0.033 0.000 2.140 36 R HA 0.041 4.399 4.340 0.031 0.000 0.200 36 R C 0.602 176.911 176.300 0.015 0.000 1.069 36 R CA 1.345 57.456 56.100 0.017 0.000 1.088 36 R CB 0.921 31.211 30.300 -0.018 0.000 1.012 36 R HN -0.180 7.988 8.270 -0.009 0.096 0.500 37 K N -2.223 118.186 120.400 0.016 0.000 2.413 37 K HA 0.168 4.491 4.320 0.005 0.000 0.204 37 K C -0.803 175.784 176.600 -0.022 0.000 1.041 37 K CA -0.511 55.788 56.287 0.021 0.000 1.082 37 K CB 0.840 33.392 32.500 0.088 0.000 0.871 37 K HN -0.093 8.165 8.250 0.013 0.000 0.535 38 C N -3.304 115.969 119.300 -0.045 0.000 4.300 38 C HA -0.317 4.254 4.460 0.025 -0.096 0.304 38 C C -1.389 173.533 174.990 -0.112 0.000 1.367 38 C CA 0.627 59.620 59.018 -0.042 0.000 2.032 38 C CB -2.769 24.951 27.740 -0.033 0.000 1.285 38 C HN 0.070 8.218 8.230 -0.036 0.061 0.737 39 Q N -5.483 114.183 119.800 -0.223 0.000 2.451 39 Q HA 0.238 4.501 4.340 -0.128 0.000 0.281 39 Q C -2.217 173.605 176.000 -0.297 0.000 1.099 39 Q CA -1.825 53.849 55.803 -0.216 0.000 0.806 39 Q CB 4.526 33.094 28.738 -0.283 0.000 1.419 39 Q HN -0.716 7.408 8.270 -0.243 0.000 0.427 40 L N 1.387 122.483 121.223 -0.212 0.000 2.259 40 L HA 0.215 4.542 4.340 -0.021 0.000 0.288 40 L C -1.891 174.813 176.870 -0.278 0.000 1.051 40 L CA -0.490 54.301 54.840 -0.082 0.000 0.824 40 L CB 0.950 43.090 42.059 0.134 0.000 1.206 40 L HN 0.114 8.131 8.230 -0.175 0.108 0.429 41 Y N 6.425 126.458 120.300 -0.444 0.000 2.387 41 Y HA 0.711 5.215 4.550 -0.400 -0.194 0.330 41 Y C -0.715 174.583 175.900 -1.005 0.000 1.133 41 Y CA -1.840 55.828 58.100 -0.718 0.000 1.152 41 Y CB 2.441 40.395 38.460 -0.844 0.000 1.215 41 Y HN 0.266 8.452 8.280 -0.158 0.000 0.466 42 Y N -2.866 117.048 120.300 -0.642 0.000 2.544 42 Y HA 0.713 4.873 4.550 -0.778 -0.076 0.342 42 Y C -2.625 173.068 175.900 -0.345 0.000 1.062 42 Y CA -1.993 55.671 58.100 -0.726 0.000 1.023 42 Y CB 3.009 40.636 38.460 -1.390 0.000 1.308 42 Y HN 0.732 8.617 8.280 -0.658 0.000 0.457 43 S N 1.787 117.459 115.700 -0.047 0.000 2.806 43 S HA 0.468 4.868 4.470 -0.118 0.000 0.306 43 S C 0.486 175.208 174.600 0.203 0.000 1.167 43 S CA -2.690 55.552 58.200 0.069 0.000 0.847 43 S CB 3.271 66.608 63.200 0.228 0.000 1.216 43 S HN 0.550 8.897 8.310 0.062 0.000 0.532 44 R N -0.305 120.304 120.500 0.182 0.000 2.066 44 R HA -0.194 4.270 4.340 0.206 0.000 0.232 44 R C 0.288 176.764 176.300 0.294 0.000 1.131 44 R CA 3.433 59.656 56.100 0.204 0.000 0.955 44 R CB 0.593 30.974 30.300 0.135 0.000 0.851 44 R HN 0.670 9.019 8.270 0.132 0.000 0.432 45 T N -9.906 104.812 114.554 0.274 0.000 2.841 45 T HA 0.222 4.820 4.350 0.413 0.000 0.296 45 T C -0.826 173.895 174.700 0.035 0.000 1.166 45 T CA -2.324 59.918 62.100 0.238 0.000 1.007 45 T CB 3.165 72.109 68.868 0.127 0.000 1.253 45 T HN -0.855 7.523 8.240 0.230 0.000 0.511 46 A N -0.078 122.504 122.820 -0.397 0.000 2.067 46 A HA -0.168 3.434 4.320 -1.197 0.000 0.219 46 A C 0.942 178.372 177.584 -0.257 0.000 1.158 46 A CA 2.407 53.956 52.037 -0.813 0.000 0.661 46 A CB -0.041 18.298 19.000 -1.101 0.000 0.801 46 A HN 0.366 8.385 8.150 -0.218 0.000 0.452 47 Q N -4.292 115.433 119.800 -0.125 0.000 2.311 47 Q HA -0.156 4.139 4.340 -0.075 0.000 0.203 47 Q C 0.285 176.279 176.000 -0.010 0.000 0.954 47 Q CA 1.190 56.958 55.803 -0.058 0.000 0.885 47 Q CB -0.192 28.524 28.738 -0.036 0.000 0.963 47 Q HN 0.016 8.187 8.270 -0.105 0.036 0.471 48 D N 2.191 122.612 120.400 0.035 0.000 2.671 48 D HA 0.050 4.716 4.640 0.043 0.000 0.228 48 D C -0.313 176.043 176.300 0.093 0.000 1.102 48 D CA -0.460 53.581 54.000 0.070 0.000 1.044 48 D CB -1.786 39.077 40.800 0.104 0.000 1.113 48 D HN -0.624 7.612 8.370 0.040 0.158 0.480 49 A N 2.447 125.289 122.820 0.037 0.000 2.001 49 A HA -0.367 3.941 4.320 -0.020 0.000 0.224 49 A C -0.092 177.530 177.584 0.064 0.000 1.203 49 A CA 2.430 54.475 52.037 0.014 0.000 0.667 49 A CB 0.014 19.000 19.000 -0.023 0.000 0.823 49 A HN -0.199 7.899 8.150 0.012 0.059 0.473 50 N N -1.200 117.538 118.700 0.064 0.000 2.416 50 N HA 0.092 4.864 4.740 0.052 0.000 0.265 50 N C -2.537 173.038 175.510 0.109 0.000 1.195 50 N CA -1.901 51.188 53.050 0.065 0.000 0.943 50 N CB 0.290 38.797 38.487 0.033 0.000 1.115 50 N HN -0.034 8.355 8.380 0.047 0.019 0.481 51 P HA 0.068 4.587 4.420 0.166 0.000 0.271 51 P C -0.887 176.374 177.300 -0.064 0.000 1.233 51 P CA -0.254 62.918 63.100 0.120 0.000 0.764 51 P CB 0.942 32.781 31.700 0.232 0.000 0.825 52 L N 2.983 124.068 121.223 -0.230 0.000 1.989 52 L HA -0.309 3.936 4.340 -0.158 0.000 0.211 52 L C 0.590 177.221 176.870 -0.399 0.000 1.071 52 L CA 2.167 56.821 54.840 -0.310 0.000 0.749 52 L CB 0.238 42.066 42.059 -0.386 0.000 0.890 52 L HN 0.239 8.251 8.230 -0.229 0.081 0.431 53 D N -6.783 113.170 120.400 -0.746 0.000 2.643 53 D HA 0.318 4.793 4.640 -0.276 0.000 0.283 53 D C -1.993 174.007 176.300 -0.500 0.000 1.242 53 D CA -0.621 53.065 54.000 -0.523 0.000 0.863 53 D CB 4.345 44.913 40.800 -0.387 0.000 1.382 53 D HN -0.433 7.243 8.370 -1.157 0.000 0.444 54 S N -2.434 113.049 115.700 -0.362 0.000 2.569 54 S HA 0.840 5.169 4.470 -0.601 -0.220 0.280 54 S C -1.628 172.796 174.600 -0.294 0.000 1.111 54 S CA -1.234 56.604 58.200 -0.603 0.000 0.887 54 S CB 3.132 65.517 63.200 -1.358 0.000 1.095 54 S HN 0.136 8.299 8.310 -0.245 0.000 0.476 55 I N 1.344 121.769 120.570 -0.242 0.000 2.468 55 I HA 0.169 4.295 4.170 -0.074 0.000 0.284 55 I C -1.356 174.714 176.117 -0.078 0.000 1.038 55 I CA -0.485 60.766 61.300 -0.081 0.000 1.083 55 I CB 3.086 41.114 38.000 0.045 0.000 1.223 55 I HN 0.462 8.355 8.210 -0.333 0.117 0.443 56 D N 7.900 128.254 120.400 -0.076 0.000 2.368 56 D HA -0.074 4.518 4.640 -0.081 0.000 0.268 56 D C 0.829 177.144 176.300 0.024 0.000 1.298 56 D CA 0.581 54.550 54.000 -0.052 0.000 0.938 56 D CB 0.107 40.870 40.800 -0.062 0.000 1.101 56 D HN 0.487 8.809 8.370 -0.080 0.000 0.509 57 L N 5.396 126.672 121.223 0.089 0.000 2.240 57 L HA -0.176 4.291 4.340 0.212 0.000 0.211 57 L C 1.579 178.521 176.870 0.120 0.000 1.106 57 L CA 2.086 57.044 54.840 0.197 0.000 0.793 57 L CB -0.112 42.173 42.059 0.377 0.000 0.927 57 L HN 0.124 8.396 8.230 0.070 0.000 0.446 58 S N -0.760 114.964 115.700 0.039 0.000 2.400 58 S HA -0.340 4.142 4.470 0.020 0.000 0.234 58 S C 0.155 174.803 174.600 0.080 0.000 1.049 58 S CA 3.751 61.941 58.200 -0.017 0.000 1.039 58 S CB -0.260 62.795 63.200 -0.241 0.000 0.856 58 S HN 0.233 8.518 8.310 0.005 0.028 0.465 59 S N -1.183 114.540 115.700 0.038 0.000 2.661 59 S HA 0.144 4.660 4.470 0.078 0.000 0.245 59 S C -2.514 172.082 174.600 -0.007 0.000 1.117 59 S CA -1.074 57.150 58.200 0.039 0.000 1.091 59 S CB -0.349 62.868 63.200 0.029 0.000 0.887 59 S HN -0.772 7.528 8.310 0.012 0.017 0.491 60 A N 0.130 122.923 122.820 -0.045 0.000 2.350 60 A HA 0.711 5.150 4.320 -0.068 -0.161 0.324 60 A C -2.710 174.642 177.584 -0.386 0.000 1.118 60 A CA -2.037 49.929 52.037 -0.117 0.000 0.783 60 A CB 3.505 22.511 19.000 0.010 0.000 1.236 60 A HN 0.370 8.338 8.150 -0.022 0.168 0.457 61 V N 1.322 121.038 119.914 -0.331 0.000 2.378 61 V HA 0.530 4.255 4.120 -0.659 0.000 0.288 61 V C -2.321 173.603 176.094 -0.282 0.000 1.016 61 V CA -1.901 60.150 62.300 -0.416 0.000 0.840 61 V CB 2.201 33.920 31.823 -0.173 0.000 0.994 61 V HN 0.716 8.694 8.190 -0.165 0.113 0.431 62 F N 7.233 127.227 119.950 0.073 0.000 2.396 62 F HA 0.582 5.367 4.527 0.114 -0.190 0.343 62 F C 0.099 175.946 175.800 0.078 0.000 1.104 62 F CA -1.296 56.759 58.000 0.091 0.000 1.161 62 F CB 0.992 40.041 39.000 0.080 0.000 1.146 62 F HN 0.483 8.135 8.300 -1.080 0.000 0.522 63 D N 2.342 122.901 120.400 0.264 0.000 2.531 63 D HA 0.315 5.041 4.640 0.144 0.000 0.244 63 D C -1.920 174.490 176.300 0.184 0.000 1.090 63 D CA -1.872 52.228 54.000 0.167 0.000 0.989 63 D CB 3.800 44.659 40.800 0.099 0.000 1.433 63 D HN 0.820 9.264 8.370 0.310 0.112 0.492 64 C N 0.001 119.376 119.300 0.126 0.000 2.355 64 C HA 0.498 5.195 4.460 0.172 -0.134 0.332 64 C C -0.520 174.514 174.990 0.072 0.000 1.255 64 C CA -2.323 56.765 59.018 0.118 0.000 1.792 64 C CB 3.552 31.345 27.740 0.088 0.000 2.300 64 C HN 0.159 8.447 8.230 0.097 0.000 0.515 65 K N 3.696 124.132 120.400 0.059 0.000 2.132 65 K HA -0.049 4.284 4.320 0.021 0.000 0.240 65 K C 1.929 178.539 176.600 0.016 0.000 1.036 65 K CA 0.363 56.665 56.287 0.024 0.000 0.888 65 K CB 0.803 33.306 32.500 0.006 0.000 1.071 65 K HN -0.324 7.972 8.250 0.078 0.000 0.502 66 A N 0.855 123.677 122.820 0.004 0.000 1.930 66 A HA -0.150 4.174 4.320 0.006 0.000 0.217 66 A C 0.416 178.000 177.584 -0.001 0.000 1.175 66 A CA 2.585 54.623 52.037 0.002 0.000 0.627 66 A CB -0.380 18.618 19.000 -0.003 0.000 0.815 66 A HN 0.521 8.669 8.150 -0.003 0.000 0.443 67 D N -1.969 118.426 120.400 -0.008 0.000 2.690 67 D HA 0.008 4.641 4.640 -0.010 0.000 0.236 67 D C 0.336 176.626 176.300 -0.015 0.000 1.218 67 D CA -0.075 53.917 54.000 -0.014 0.000 0.829 67 D CB -0.698 40.089 40.800 -0.022 0.000 1.009 67 D HN 0.134 8.497 8.370 -0.011 0.000 0.482 68 A N 0.006 122.825 122.820 -0.000 0.000 2.084 68 A HA -0.302 4.101 4.320 0.013 -0.076 0.221 68 A C 1.282 178.865 177.584 -0.000 0.000 1.161 68 A CA 2.648 54.691 52.037 0.010 0.000 0.653 68 A CB -0.355 18.661 19.000 0.027 0.000 0.802 68 A HN -0.384 7.661 8.150 0.005 0.108 0.457 69 E N -2.049 118.148 120.200 -0.006 0.000 2.284 69 E HA -0.429 3.919 4.350 -0.004 0.000 0.200 69 E C 1.445 178.035 176.600 -0.018 0.000 1.008 69 E CA 2.373 58.767 56.400 -0.009 0.000 0.829 69 E CB -0.972 28.721 29.700 -0.011 0.000 0.744 69 E HN 0.362 8.663 8.360 -0.006 0.056 0.491 70 E N -1.704 118.478 120.200 -0.031 0.000 2.364 70 E HA -0.089 4.236 4.350 -0.042 0.000 0.196 70 E C -0.386 176.186 176.600 -0.047 0.000 0.990 70 E CA -0.407 55.963 56.400 -0.051 0.000 0.886 70 E CB 1.487 31.135 29.700 -0.087 0.000 0.866 70 E HN -0.405 7.883 8.360 -0.033 0.052 0.493 71 G N -2.089 106.697 108.800 -0.024 0.000 2.797 71 G HA2 -0.284 3.724 3.960 0.040 0.000 0.192 71 G HA3 -0.284 3.774 3.960 0.013 -0.090 0.192 71 G C -2.357 172.570 174.900 0.044 0.000 1.101 71 G CA -0.348 44.762 45.100 0.017 0.000 0.930 71 G HN 0.032 8.165 8.290 -0.020 0.145 0.512 72 I N -0.529 120.065 120.570 0.041 0.000 2.493 72 I HA 0.177 4.315 4.170 -0.053 0.000 0.298 72 I C -1.373 174.851 176.117 0.178 0.000 0.998 72 I CA -1.659 59.651 61.300 0.016 0.000 1.137 72 I CB 2.132 40.083 38.000 -0.082 0.000 1.310 72 I HN -0.628 7.600 8.210 0.029 0.000 0.445 73 F N 3.200 123.119 119.950 -0.051 0.000 2.715 73 F HA 0.841 5.478 4.527 0.001 -0.110 0.318 73 F C -2.037 173.765 175.800 0.003 0.000 1.141 73 F CA -2.722 55.266 58.000 -0.021 0.000 0.950 73 F CB 3.719 42.693 39.000 -0.044 0.000 1.374 73 F HN 0.406 8.454 8.300 -0.420 0.000 0.477 74 E N -2.131 118.151 120.200 0.137 0.000 2.321 74 E HA 0.393 4.753 4.350 -0.112 -0.077 0.278 74 E C -1.655 175.056 176.600 0.185 0.000 0.902 74 E CA -0.696 55.728 56.400 0.041 0.000 0.758 74 E CB 5.105 34.818 29.700 0.021 0.000 1.213 74 E HN 0.708 9.148 8.360 0.303 0.102 0.426 75 I N 4.882 125.547 120.570 0.158 0.000 2.307 75 I HA 0.175 4.693 4.170 0.342 -0.142 0.287 75 I C -0.975 175.207 176.117 0.109 0.000 1.054 75 I CA -0.800 60.643 61.300 0.239 0.000 1.218 75 I CB 0.286 38.466 38.000 0.301 0.000 1.398 75 I HN 0.489 8.731 8.210 0.055 0.000 0.475 76 K N 9.376 129.814 120.400 0.064 0.000 2.312 76 K HA 0.196 4.531 4.320 0.025 0.000 0.287 76 K C -1.380 175.222 176.600 0.004 0.000 1.062 76 K CA 0.258 56.558 56.287 0.022 0.000 0.934 76 K CB 0.610 33.113 32.500 0.006 0.000 1.027 76 K HN 0.748 8.947 8.250 0.067 0.091 0.478 77 T N 1.051 115.611 114.554 0.011 0.000 2.916 77 T HA 0.668 5.015 4.350 -0.005 0.000 0.292 77 T C -1.726 172.975 174.700 0.002 0.000 1.055 77 T CA -4.087 58.017 62.100 0.006 0.000 1.009 77 T CB 1.839 70.718 68.868 0.018 0.000 1.118 77 T HN 0.061 8.310 8.240 0.016 0.000 0.497 78 P HA 0.082 4.502 4.420 -0.000 0.000 0.239 78 P C -1.028 176.272 177.300 -0.001 0.000 1.184 78 P CA 1.483 64.582 63.100 -0.000 0.000 0.760 78 P CB 0.331 32.031 31.700 0.001 0.000 0.884 79 S N -1.862 113.838 115.700 -0.001 0.000 2.691 79 S HA 0.065 4.533 4.470 -0.004 0.000 0.241 79 S C -1.053 173.548 174.600 0.001 0.000 1.077 79 S CA 0.273 58.472 58.200 -0.002 0.000 0.900 79 S CB 1.454 64.650 63.200 -0.006 0.000 0.805 79 S HN -0.079 8.118 8.310 0.002 0.114 0.529 80 R N -0.565 119.938 120.500 0.006 0.000 2.647 80 R HA 0.139 4.481 4.340 0.003 0.000 0.260 80 R C -2.157 174.150 176.300 0.012 0.000 1.154 80 R CA -0.414 55.691 56.100 0.007 0.000 1.029 80 R CB 1.296 31.601 30.300 0.009 0.000 1.262 80 R HN -0.632 7.643 8.270 0.008 0.000 0.437 81 V N 5.084 125.002 119.914 0.007 0.000 2.415 81 V HA -0.137 4.143 4.120 0.018 -0.149 0.267 81 V C -0.556 175.540 176.094 0.003 0.000 1.042 81 V CA 0.541 62.847 62.300 0.010 0.000 1.000 81 V CB 0.352 32.180 31.823 0.008 0.000 1.015 81 V HN 0.332 8.524 8.190 0.003 0.000 0.478 82 I N 8.256 128.828 120.570 0.003 0.000 2.664 82 I HA 0.224 4.375 4.170 -0.031 0.000 0.308 82 I C -0.676 175.403 176.117 -0.062 0.000 0.984 82 I CA -1.843 59.439 61.300 -0.029 0.000 1.213 82 I CB 1.675 39.653 38.000 -0.035 0.000 1.379 82 I HN 0.324 8.547 8.210 0.021 0.000 0.501 83 T N 6.634 121.129 114.554 -0.099 0.000 2.963 83 T HA 0.251 4.499 4.350 -0.170 0.000 0.328 83 T C -1.646 172.936 174.700 -0.197 0.000 1.048 83 T CA -0.170 61.850 62.100 -0.133 0.000 1.033 83 T CB 0.498 69.339 68.868 -0.045 0.000 1.010 83 T HN 0.183 8.369 8.240 -0.089 0.000 0.469 84 L N 5.938 126.799 121.223 -0.603 0.000 2.354 84 L HA 0.923 5.318 4.340 -0.281 -0.223 0.269 84 L C -1.436 174.498 176.870 -1.561 0.000 1.005 84 L CA -2.014 52.298 54.840 -0.880 0.000 0.819 84 L CB 3.345 44.744 42.059 -1.100 0.000 1.311 84 L HN -0.097 7.671 8.230 -0.771 0.000 0.423 85 K N -1.157 118.785 120.400 -0.763 0.000 2.318 85 K HA 0.451 4.506 4.320 -0.441 0.000 0.249 85 K C -1.811 174.767 176.600 -0.036 0.000 0.942 85 K CA -1.768 54.232 56.287 -0.480 0.000 0.808 85 K CB 3.373 35.429 32.500 -0.739 0.000 1.189 85 K HN -0.112 7.888 8.250 -0.417 0.000 0.428 86 A N 2.337 125.285 122.820 0.213 0.000 2.247 86 A HA 0.416 4.798 4.320 0.103 0.000 0.313 86 A C -0.236 177.367 177.584 0.033 0.000 1.109 86 A CA -1.699 50.417 52.037 0.132 0.000 0.890 86 A CB 1.675 20.761 19.000 0.143 0.000 1.239 86 A HN 0.424 8.647 8.150 0.280 0.095 0.506 87 A N -2.140 120.721 122.820 0.068 0.000 1.842 87 A HA -0.230 4.096 4.320 0.009 0.000 0.217 87 A C 0.144 177.731 177.584 0.004 0.000 1.206 87 A CA 2.025 54.083 52.037 0.035 0.000 0.630 87 A CB -0.410 18.630 19.000 0.067 0.000 0.839 87 A HN 0.287 8.511 8.150 0.123 0.000 0.447 88 T N -6.453 108.114 114.554 0.023 0.000 2.807 88 T HA 0.302 4.789 4.350 -0.011 -0.144 0.277 88 T C 0.438 175.148 174.700 0.017 0.000 1.006 88 T CA -1.969 60.135 62.100 0.008 0.000 1.006 88 T CB 2.897 71.770 68.868 0.008 0.000 1.274 88 T HN -0.690 7.578 8.240 0.048 0.000 0.569 89 K N 0.494 120.899 120.400 0.009 0.000 2.147 89 K HA -0.287 4.044 4.320 0.019 0.000 0.205 89 K C 2.316 178.929 176.600 0.020 0.000 1.049 89 K CA 2.921 59.216 56.287 0.014 0.000 0.936 89 K CB -0.208 32.296 32.500 0.006 0.000 0.722 89 K HN 0.613 8.863 8.250 0.001 0.000 0.446 90 Q N -3.091 116.721 119.800 0.019 0.000 2.311 90 Q HA -0.183 4.168 4.340 0.019 0.000 0.203 90 Q C 1.227 177.255 176.000 0.046 0.000 0.954 90 Q CA 2.394 58.211 55.803 0.022 0.000 0.885 90 Q CB -0.127 28.616 28.738 0.010 0.000 0.963 90 Q HN -0.196 8.064 8.270 0.015 0.019 0.471 91 A N 0.257 123.114 122.820 0.062 0.000 1.832 91 A HA -0.275 4.119 4.320 0.122 0.000 0.214 91 A C 2.164 179.843 177.584 0.158 0.000 1.200 91 A CA 2.920 55.031 52.037 0.122 0.000 0.610 91 A CB -0.706 18.371 19.000 0.129 0.000 0.842 91 A HN -0.626 7.386 8.150 0.047 0.166 0.444 92 M N -1.744 117.891 119.600 0.059 0.000 2.089 92 M HA -0.445 3.861 4.480 -0.290 0.000 0.257 92 M C 2.091 178.331 176.300 -0.101 0.000 1.071 92 M CA 3.312 58.532 55.300 -0.133 0.000 1.096 92 M CB -1.289 31.242 32.600 -0.116 0.000 1.330 92 M HN -0.744 7.583 8.290 0.061 0.000 0.403 93 L N -1.465 119.744 121.223 -0.022 0.000 2.064 93 L HA -0.514 3.801 4.340 -0.042 0.000 0.216 93 L C 2.221 179.080 176.870 -0.017 0.000 1.077 93 L CA 2.656 57.485 54.840 -0.018 0.000 0.766 93 L CB -1.218 40.848 42.059 0.011 0.000 0.890 93 L HN -0.607 7.625 8.230 0.003 -0.000 0.435 94 Y N -1.377 118.865 120.300 -0.097 0.000 2.200 94 Y HA -0.373 4.087 4.550 -0.150 0.000 0.290 94 Y C 1.303 177.061 175.900 -0.236 0.000 1.137 94 Y CA 3.509 61.515 58.100 -0.157 0.000 1.163 94 Y CB -0.470 37.892 38.460 -0.164 0.000 0.988 94 Y HN -0.162 8.095 8.280 0.161 0.120 0.518 95 W N -1.395 119.606 121.300 -0.500 0.000 2.379 95 W HA -0.402 3.768 4.660 -0.816 0.000 0.307 95 W C 2.232 178.333 176.519 -0.697 0.000 1.200 95 W CA 4.574 61.501 57.345 -0.697 0.000 1.297 95 W CB 0.159 29.180 29.460 -0.732 0.000 1.140 95 W HN -0.375 7.745 8.180 0.051 0.091 0.507 96 L N -2.609 118.406 121.223 -0.347 0.000 2.012 96 L HA -0.587 3.458 4.340 -0.490 0.000 0.210 96 L C 2.423 179.190 176.870 -0.171 0.000 1.073 96 L CA 3.109 57.777 54.840 -0.286 0.000 0.748 96 L CB -0.771 41.223 42.059 -0.108 0.000 0.891 96 L HN 0.491 8.435 8.230 -0.300 0.106 0.431 97 Q N -1.796 117.896 119.800 -0.181 0.000 2.020 97 Q HA -0.359 3.930 4.340 -0.085 0.000 0.202 97 Q C 2.409 178.279 176.000 -0.217 0.000 0.982 97 Q CA 2.919 58.630 55.803 -0.154 0.000 0.838 97 Q CB -0.373 28.282 28.738 -0.140 0.000 0.899 97 Q HN -0.209 7.946 8.270 -0.191 0.000 0.423 98 Q N -0.826 118.734 119.800 -0.399 0.000 1.975 98 Q HA -0.326 3.815 4.340 -0.331 0.000 0.205 98 Q C 2.811 178.622 176.000 -0.315 0.000 0.990 98 Q CA 2.493 58.024 55.803 -0.453 0.000 0.845 98 Q CB -0.419 27.798 28.738 -0.869 0.000 0.913 98 Q HN -0.134 7.827 8.270 -0.515 0.000 0.420 99 L N -1.693 119.307 121.223 -0.371 0.000 2.085 99 L HA -0.516 3.717 4.340 -0.178 0.000 0.218 99 L C 2.311 179.253 176.870 0.119 0.000 1.080 99 L CA 2.892 57.591 54.840 -0.234 0.000 0.776 99 L CB -0.567 41.034 42.059 -0.763 0.000 0.891 99 L HN 0.342 8.170 8.230 -0.499 0.102 0.437 100 Q N -3.055 116.875 119.800 0.217 0.000 2.020 100 Q HA -0.478 4.185 4.340 0.538 0.000 0.202 100 Q C 2.423 178.601 176.000 0.296 0.000 0.982 100 Q CA 3.105 59.124 55.803 0.360 0.000 0.838 100 Q CB -0.187 28.696 28.738 0.243 0.000 0.899 100 Q HN -0.648 7.644 8.270 0.055 0.012 0.423 101 M N -1.090 118.595 119.600 0.142 0.000 2.147 101 M HA -0.453 4.243 4.480 0.360 0.000 0.253 101 M C 2.374 178.882 176.300 0.345 0.000 1.075 101 M CA 2.877 58.322 55.300 0.241 0.000 1.085 101 M CB -1.413 31.207 32.600 0.034 0.000 1.305 101 M HN -0.483 7.751 8.290 0.015 0.065 0.409 102 K N -2.548 117.930 120.400 0.129 0.000 1.991 102 K HA -0.289 4.066 4.320 0.058 0.000 0.212 102 K C 2.716 179.459 176.600 0.239 0.000 1.049 102 K CA 2.736 59.077 56.287 0.090 0.000 0.932 102 K CB -0.765 31.660 32.500 -0.125 0.000 0.717 102 K HN -0.682 7.582 8.250 0.023 -0.000 0.441 103 R N -0.851 119.834 120.500 0.307 0.000 2.075 103 R HA -0.313 4.171 4.340 0.240 0.000 0.230 103 R C 1.894 178.439 176.300 0.407 0.000 1.140 103 R CA 3.053 59.350 56.100 0.328 0.000 0.928 103 R CB -0.131 30.382 30.300 0.354 0.000 0.834 103 R HN -0.879 7.580 8.270 0.316 0.000 0.429 104 W N 0.411 121.881 121.300 0.283 0.000 2.275 104 W HA -0.407 4.487 4.660 0.390 0.000 0.321 104 W C 1.720 178.367 176.519 0.213 0.000 1.269 104 W CA 3.584 61.092 57.345 0.271 0.000 1.274 104 W CB -0.537 29.009 29.460 0.144 0.000 1.141 104 W HN 0.318 8.750 8.180 0.577 0.095 0.493 105 E N -1.215 118.898 120.200 -0.145 0.000 2.021 105 E HA -0.567 2.862 4.350 -1.534 0.000 0.200 105 E C 2.164 178.543 176.600 -0.368 0.000 1.015 105 E CA 3.274 59.312 56.400 -0.604 0.000 0.824 105 E CB -0.288 29.356 29.700 -0.094 0.000 0.762 105 E HN -0.476 8.159 8.360 0.459 0.001 0.454 106 F N -0.709 119.097 119.950 -0.239 0.000 2.141 106 F HA -0.429 3.989 4.527 -0.181 0.000 0.300 106 F C 0.772 176.393 175.800 -0.299 0.000 1.079 106 F CA 3.479 61.332 58.000 -0.245 0.000 1.264 106 F CB -0.120 38.730 39.000 -0.249 0.000 1.011 106 F HN -0.692 7.687 8.300 0.131 0.000 0.487 107 H N -5.435 113.373 119.070 -0.437 0.000 2.389 107 H HA -0.152 3.966 4.556 -0.729 0.000 0.299 107 H C 1.091 176.128 175.328 -0.484 0.000 1.081 107 H CA 2.732 58.475 56.048 -0.508 0.000 1.345 107 H CB -0.017 29.608 29.762 -0.228 0.000 1.393 107 H HN -0.674 7.355 8.280 -0.232 0.112 0.520 108 N N -2.514 115.907 118.700 -0.464 0.000 2.216 108 N HA -0.072 4.483 4.740 -0.309 0.000 0.183 108 N C 0.012 175.327 175.510 -0.326 0.000 1.017 108 N CA 1.191 53.976 53.050 -0.442 0.000 0.861 108 N CB 1.395 39.447 38.487 -0.725 0.000 0.986 108 N HN -0.109 7.793 8.380 -0.599 0.119 0.428 109 S N 3.089 118.585 115.700 -0.340 0.000 2.593 109 S HA -0.169 4.193 4.470 -0.181 0.000 0.303 109 S C -1.047 173.437 174.600 -0.194 0.000 1.267 109 S CA -0.349 57.713 58.200 -0.230 0.000 1.047 109 S CB 0.349 63.429 63.200 -0.200 0.000 0.777 109 S HN -0.134 7.829 8.310 -0.402 0.106 0.498 110 P HA 0.204 4.566 4.420 -0.097 0.000 0.273 110 P C -1.916 175.330 177.300 -0.091 0.000 1.250 110 P CA -1.164 61.879 63.100 -0.095 0.000 0.793 110 P CB -0.575 31.088 31.700 -0.062 0.000 1.011 111 P HA -0.033 4.347 4.420 -0.068 0.000 0.288 111 P C -0.869 176.410 177.300 -0.036 0.000 1.291 111 P CA -0.690 62.377 63.100 -0.055 0.000 0.766 111 P CB 0.268 31.942 31.700 -0.043 0.000 1.242 112 A N -0.383 122.423 122.820 -0.023 0.000 2.624 112 A HA -0.126 4.190 4.320 -0.005 0.000 0.231 112 A C -1.046 176.531 177.584 -0.010 0.000 1.034 112 A CA -0.456 51.574 52.037 -0.010 0.000 0.754 112 A CB -1.005 17.992 19.000 -0.005 0.000 0.953 112 A HN 0.143 8.279 8.150 -0.023 0.000 0.509 113 P HA -0.065 4.350 4.420 -0.007 0.000 0.288 113 P C -0.913 176.385 177.300 -0.003 0.000 1.291 113 P CA -0.600 62.498 63.100 -0.004 0.000 0.766 113 P CB 0.535 32.236 31.700 0.001 0.000 1.242 114 S N -2.576 113.123 115.700 -0.002 0.000 3.749 114 S HA -0.251 4.218 4.470 -0.001 0.000 0.348 114 S C 0.167 174.765 174.600 -0.003 0.000 1.045 114 S CA 0.461 58.660 58.200 -0.001 0.000 1.051 114 S CB -1.245 61.955 63.200 -0.000 0.000 0.898 114 S HN 0.265 8.574 8.310 -0.001 0.000 0.472 115 G N 0.240 109.037 108.800 -0.005 0.000 2.653 115 G HA2 0.106 4.062 3.960 -0.007 0.000 0.265 115 G HA3 0.106 4.061 3.960 -0.008 0.000 0.265 115 G C -0.599 174.298 174.900 -0.005 0.000 1.237 115 G CA -1.052 44.044 45.100 -0.006 0.000 0.946 115 G HN -0.244 8.043 8.290 -0.005 0.000 0.522 116 P HA -0.078 4.341 4.420 -0.003 0.000 0.216 116 P C -0.415 176.883 177.300 -0.003 0.000 1.153 116 P CA 0.293 63.391 63.100 -0.004 0.000 0.844 116 P CB 0.434 32.131 31.700 -0.004 0.000 0.787 117 S N -0.979 114.718 115.700 -0.004 0.000 3.486 117 S HA -0.163 4.305 4.470 -0.003 0.000 0.371 117 S C -0.342 174.257 174.600 -0.002 0.000 1.001 117 S CA 0.233 58.431 58.200 -0.003 0.000 1.164 117 S CB -0.130 63.068 63.200 -0.002 0.000 0.911 117 S HN 0.046 8.353 8.310 -0.005 0.000 0.472 118 S N -0.356 115.343 115.700 -0.002 0.000 2.713 118 S HA 0.226 4.696 4.470 -0.001 0.000 0.283 118 S C -0.004 174.595 174.600 -0.001 0.000 1.161 118 S CA 0.285 58.484 58.200 -0.001 0.000 0.999 118 S CB 0.870 64.069 63.200 -0.001 0.000 1.039 118 S HN -0.601 7.697 8.310 -0.003 0.011 0.548 119 G N 0.000 108.800 108.800 -0.001 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 G HN 0.000 8.290 8.290 -0.000 0.000 0.925