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 2l3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE YLRLFGQDGL CASCDKRIRA YEMTMRVKDK VYHLECFKCA ACQKHFSVGD DATA SEQUENCE RYLLINSDIV CEQDIYEWTK INGGSGGSGG SGGDVMVVGE PTLMGGEFGD DATA SEQUENCE EDERLITRLE NTQFDAANGI DDE 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 Y HA 0.000 4.514 4.550 -0.060 0.000 0.201 1 Y C 0.000 175.864 175.900 -0.059 0.000 1.272 1 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 1 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 2 L N 0.953 121.999 121.223 -0.295 0.000 2.408 2 L HA 0.113 4.283 4.340 -0.284 0.000 0.215 2 L C 0.120 176.919 176.870 -0.119 0.000 1.081 2 L CA 0.057 54.742 54.840 -0.257 0.000 0.840 2 L CB 0.095 41.993 42.059 -0.269 0.000 1.002 2 L HN -0.223 7.867 8.230 -0.234 0.000 0.468 3 R N 0.603 121.055 120.500 -0.079 0.000 2.697 3 R HA -0.195 4.131 4.340 -0.023 0.000 0.265 3 R C -0.099 176.187 176.300 -0.023 0.000 1.009 3 R CA -0.121 55.960 56.100 -0.032 0.000 1.099 3 R CB 0.099 30.393 30.300 -0.010 0.000 0.965 3 R HN -0.510 7.710 8.270 -0.083 0.000 0.428 4 L N 3.850 125.102 121.223 0.047 0.000 2.358 4 L HA 0.049 4.424 4.340 0.058 0.000 0.274 4 L C -0.738 176.333 176.870 0.334 0.000 1.136 4 L CA -0.672 54.265 54.840 0.161 0.000 0.970 4 L CB -2.353 39.834 42.059 0.213 0.000 1.314 4 L HN 0.359 8.620 8.230 0.052 0.000 0.427 5 F N 0.073 120.034 119.950 0.018 0.000 3.084 5 F HA -0.389 4.154 4.527 0.026 0.000 0.286 5 F C -0.372 175.442 175.800 0.024 0.000 0.855 5 F CA 0.472 58.485 58.000 0.022 0.000 1.091 5 F CB -2.004 37.007 39.000 0.019 0.000 1.177 5 F HN -0.151 7.966 8.300 -0.305 0.000 0.542 6 G N -2.822 106.056 108.800 0.130 0.000 2.591 6 G HA2 -0.409 3.589 3.960 0.063 0.000 0.298 6 G HA3 -0.409 3.608 3.960 0.094 0.000 0.298 6 G C -0.976 173.984 174.900 0.100 0.000 1.195 6 G CA -0.149 45.008 45.100 0.095 0.000 0.989 6 G HN -0.398 7.904 8.290 0.079 0.036 0.551 7 Q N 1.978 121.833 119.800 0.092 0.000 2.474 7 Q HA -0.131 4.239 4.340 0.050 0.000 0.256 7 Q C 0.093 176.131 176.000 0.063 0.000 1.048 7 Q CA 0.678 56.521 55.803 0.068 0.000 0.922 7 Q CB 0.616 29.395 28.738 0.069 0.000 1.288 7 Q HN 0.017 8.347 8.270 0.100 0.000 0.484 8 D N -0.375 120.043 120.400 0.029 0.000 2.587 8 D HA 0.038 4.687 4.640 0.014 0.000 0.233 8 D C -0.969 175.320 176.300 -0.018 0.000 1.213 8 D CA -0.871 53.133 54.000 0.007 0.000 0.827 8 D CB -0.158 40.642 40.800 -0.001 0.000 1.006 8 D HN 0.174 8.555 8.370 0.019 0.000 0.490 9 G N -0.447 108.344 108.800 -0.016 0.000 2.770 9 G HA2 0.007 3.932 3.960 -0.057 0.000 0.298 9 G HA3 0.007 3.926 3.960 -0.067 0.000 0.298 9 G C -0.797 174.075 174.900 -0.047 0.000 1.534 9 G CA -0.262 44.808 45.100 -0.049 0.000 1.046 9 G HN -0.293 7.912 8.290 0.009 0.090 0.548 10 L N 2.925 124.126 121.223 -0.037 0.000 2.467 10 L HA -0.114 4.240 4.340 0.023 0.000 0.270 10 L C 0.493 177.312 176.870 -0.084 0.000 1.205 10 L CA 0.589 55.417 54.840 -0.020 0.000 0.828 10 L CB 1.378 43.436 42.059 -0.001 0.000 1.101 10 L HN -0.278 7.928 8.230 -0.039 0.000 0.479 11 C N 5.829 125.062 119.300 -0.111 0.000 2.616 11 C HA -0.115 4.151 4.460 -0.324 0.000 0.402 11 C C 1.211 176.170 174.990 -0.051 0.000 1.436 11 C CA 0.073 58.964 59.018 -0.211 0.000 1.521 11 C CB -0.407 27.122 27.740 -0.352 0.000 2.413 11 C HN -0.202 8.003 8.230 -0.041 0.000 0.617 12 A N 6.922 129.707 122.820 -0.059 0.000 2.216 12 A HA -0.164 4.175 4.320 0.033 0.000 0.214 12 A C -0.134 177.605 177.584 0.258 0.000 1.160 12 A CA 1.975 54.058 52.037 0.078 0.000 0.725 12 A CB -0.352 18.649 19.000 0.001 0.000 0.784 12 A HN 0.341 8.346 8.150 -0.242 0.000 0.472 13 S N -2.968 112.916 115.700 0.306 0.000 2.438 13 S HA -0.003 4.542 4.470 0.126 0.000 0.220 13 S C 0.451 175.111 174.600 0.100 0.000 1.045 13 S CA 1.039 59.342 58.200 0.171 0.000 0.940 13 S CB 1.094 64.356 63.200 0.103 0.000 0.863 13 S HN -0.203 8.212 8.310 0.299 0.075 0.539 14 C N 0.069 119.430 119.300 0.102 0.000 2.589 14 C HA 0.388 4.899 4.460 0.086 0.000 0.409 14 C C -1.590 173.454 174.990 0.092 0.000 1.851 14 C CA -1.847 57.232 59.018 0.102 0.000 1.823 14 C CB 2.764 30.591 27.740 0.146 0.000 1.985 14 C HN -0.727 7.562 8.230 0.099 0.000 0.472 15 D N 0.181 120.642 120.400 0.101 0.000 3.010 15 D HA 0.131 4.817 4.640 0.076 0.000 0.347 15 D C -1.317 175.053 176.300 0.116 0.000 1.340 15 D CA -0.602 53.451 54.000 0.089 0.000 0.858 15 D CB -0.752 40.088 40.800 0.067 0.000 1.111 15 D HN 0.043 8.478 8.370 0.109 0.000 0.482 16 K N 0.354 120.862 120.400 0.180 0.000 2.376 16 K HA 0.295 4.703 4.320 0.147 0.000 0.257 16 K C -1.349 175.417 176.600 0.276 0.000 0.939 16 K CA -1.505 54.919 56.287 0.228 0.000 0.809 16 K CB 2.433 35.111 32.500 0.296 0.000 1.121 16 K HN -0.730 7.577 8.250 0.190 0.057 0.425 17 R N 5.103 125.715 120.500 0.186 0.000 2.458 17 R HA -0.156 4.283 4.340 0.166 0.000 0.303 17 R C -0.558 175.904 176.300 0.269 0.000 1.013 17 R CA 0.284 56.494 56.100 0.184 0.000 1.026 17 R CB -0.154 30.229 30.300 0.138 0.000 0.948 17 R HN 0.301 8.652 8.270 0.135 0.000 0.417 18 I N 4.497 125.260 120.570 0.322 0.000 2.710 18 I HA -0.180 4.465 4.170 0.792 0.000 0.286 18 I C -0.415 175.873 176.117 0.284 0.000 1.181 18 I CA 1.130 62.690 61.300 0.433 0.000 1.430 18 I CB 0.341 38.495 38.000 0.257 0.000 1.367 18 I HN 0.113 8.458 8.210 0.225 0.000 0.577 19 R N 5.753 126.471 120.500 0.363 0.000 3.045 19 R HA 0.223 4.659 4.340 0.160 0.000 0.245 19 R C 0.363 176.820 176.300 0.262 0.000 1.333 19 R CA -0.979 55.271 56.100 0.249 0.000 1.036 19 R CB 2.280 32.658 30.300 0.129 0.000 1.340 19 R HN 0.154 8.769 8.270 0.574 0.000 0.488 20 A N 0.045 122.970 122.820 0.176 0.000 2.125 20 A HA -0.223 4.150 4.320 0.088 0.000 0.219 20 A C 0.009 177.689 177.584 0.160 0.000 1.156 20 A CA 2.386 54.499 52.037 0.126 0.000 0.671 20 A CB -0.380 18.668 19.000 0.080 0.000 0.794 20 A HN 0.478 8.707 8.150 0.131 0.000 0.459 21 Y N -5.518 114.776 120.300 -0.011 0.000 2.578 21 Y HA -0.019 4.524 4.550 -0.012 0.000 0.297 21 Y C 0.268 176.160 175.900 -0.014 0.000 1.176 21 Y CA -1.960 56.127 58.100 -0.021 0.000 1.315 21 Y CB -1.788 36.644 38.460 -0.047 0.000 1.031 21 Y HN -0.545 7.969 8.280 0.499 0.065 0.524 22 E N 1.206 121.253 120.200 -0.256 0.000 2.019 22 E HA -0.377 3.638 4.350 -0.559 0.000 0.208 22 E C 0.600 177.051 176.600 -0.249 0.000 1.030 22 E CA 2.268 58.476 56.400 -0.320 0.000 0.856 22 E CB 0.403 30.061 29.700 -0.070 0.000 0.781 22 E HN -0.488 7.696 8.360 0.038 0.198 0.471 23 M N -7.065 112.461 119.600 -0.125 0.000 2.173 23 M HA -0.368 4.257 4.480 -0.062 -0.182 0.197 23 M C -0.866 175.367 176.300 -0.112 0.000 0.296 23 M CA 0.968 56.213 55.300 -0.091 0.000 0.385 23 M CB -1.890 30.670 32.600 -0.066 0.000 1.141 23 M HN -0.142 8.100 8.290 -0.081 0.000 0.938 24 T N -0.771 113.703 114.554 -0.133 0.000 2.938 24 T HA 0.191 4.444 4.350 -0.162 0.000 0.285 24 T C -0.103 174.479 174.700 -0.198 0.000 1.028 24 T CA -2.425 59.572 62.100 -0.171 0.000 1.005 24 T CB 2.287 71.049 68.868 -0.177 0.000 1.157 24 T HN -0.489 7.662 8.240 -0.123 0.014 0.550 25 M N 0.863 120.273 119.600 -0.317 0.000 2.061 25 M HA 0.001 4.648 4.480 -0.193 -0.282 0.266 25 M C -1.306 174.851 176.300 -0.237 0.000 1.284 25 M CA 0.676 55.794 55.300 -0.305 0.000 1.112 25 M CB 0.600 32.898 32.600 -0.503 0.000 1.365 25 M HN 0.015 8.049 8.290 -0.427 0.000 0.453 26 R N -1.084 119.324 120.500 -0.154 0.000 2.604 26 R HA 0.212 4.482 4.340 -0.116 0.000 0.287 26 R C -0.963 175.311 176.300 -0.043 0.000 0.970 26 R CA -0.780 55.263 56.100 -0.095 0.000 0.946 26 R CB 1.511 31.780 30.300 -0.052 0.000 1.127 26 R HN 0.155 8.349 8.270 -0.126 0.000 0.473 27 V N -0.278 119.614 119.914 -0.036 0.000 3.119 27 V HA 0.259 4.441 4.120 0.103 0.000 0.311 27 V C 0.144 176.240 176.094 0.003 0.000 1.259 27 V CA -2.301 60.019 62.300 0.033 0.000 1.067 27 V CB 2.632 34.488 31.823 0.056 0.000 1.123 27 V HN 0.116 8.261 8.190 -0.075 0.000 0.463 28 K N 0.635 121.050 120.400 0.026 0.000 1.975 28 K HA -0.295 4.029 4.320 0.007 0.000 0.225 28 K C 0.286 176.870 176.600 -0.027 0.000 1.050 28 K CA 2.588 58.878 56.287 0.005 0.000 0.992 28 K CB -0.009 32.503 32.500 0.019 0.000 0.738 28 K HN 0.417 8.709 8.250 0.070 0.000 0.446 29 D N -4.573 115.797 120.400 -0.049 0.000 2.932 29 D HA 0.059 4.664 4.640 -0.058 0.000 0.294 29 D C 0.043 176.268 176.300 -0.125 0.000 1.119 29 D CA 0.442 54.400 54.000 -0.069 0.000 0.980 29 D CB 1.732 42.501 40.800 -0.052 0.000 1.361 29 D HN 0.231 8.575 8.370 -0.044 0.000 0.466 30 K N 0.542 120.830 120.400 -0.187 0.000 2.218 30 K HA 0.198 4.367 4.320 -0.252 0.000 0.276 30 K C -1.054 175.244 176.600 -0.504 0.000 1.022 30 K CA -0.579 55.509 56.287 -0.332 0.000 0.946 30 K CB 0.651 32.915 32.500 -0.393 0.000 1.000 30 K HN 0.005 8.166 8.250 -0.149 0.000 0.468 31 V N 1.856 121.485 119.914 -0.475 0.000 2.349 31 V HA 0.203 4.065 4.120 -0.430 0.000 0.284 31 V C -1.626 174.195 176.094 -0.455 0.000 1.014 31 V CA -1.017 61.029 62.300 -0.424 0.000 0.826 31 V CB 1.434 33.123 31.823 -0.222 0.000 1.009 31 V HN 0.099 8.064 8.190 -0.376 0.000 0.431 32 Y N 6.575 126.789 120.300 -0.143 0.000 2.326 32 Y HA 0.059 4.440 4.550 -0.281 0.000 0.333 32 Y C 0.432 176.232 175.900 -0.166 0.000 1.240 32 Y CA -0.489 57.507 58.100 -0.174 0.000 1.365 32 Y CB 0.503 38.940 38.460 -0.040 0.000 1.289 32 Y HN 0.331 8.318 8.280 -0.488 0.000 0.548 33 H N -0.009 119.124 119.070 0.105 0.000 2.703 33 H HA -0.140 4.332 4.556 -0.140 0.000 0.377 33 H C 1.699 177.016 175.328 -0.018 0.000 1.392 33 H CA 1.359 57.388 56.048 -0.032 0.000 1.458 33 H CB 0.872 30.634 29.762 0.001 0.000 1.529 33 H HN -0.362 7.795 8.280 -0.205 0.000 0.619 34 L N -2.305 118.947 121.223 0.048 0.000 2.005 34 L HA -0.200 4.152 4.340 0.019 0.000 0.207 34 L C 1.896 178.842 176.870 0.126 0.000 1.072 34 L CA 3.901 58.764 54.840 0.038 0.000 0.744 34 L CB -0.392 41.649 42.059 -0.031 0.000 0.895 34 L HN 0.416 8.612 8.230 -0.057 0.000 0.433 35 E N -2.474 117.797 120.200 0.117 0.000 2.409 35 E HA -0.238 4.184 4.350 0.121 0.000 0.198 35 E C -0.115 176.568 176.600 0.137 0.000 1.024 35 E CA 2.114 58.590 56.400 0.127 0.000 0.861 35 E CB -1.563 28.207 29.700 0.117 0.000 0.788 35 E HN 0.087 8.499 8.360 0.087 0.000 0.521 36 C N -3.521 115.882 119.300 0.172 0.000 2.533 36 C HA 0.015 4.535 4.460 0.101 0.000 0.272 36 C C 0.442 175.471 174.990 0.064 0.000 1.371 36 C CA 0.834 59.931 59.018 0.132 0.000 1.758 36 C CB -1.512 26.335 27.740 0.178 0.000 1.972 36 C HN -0.111 8.056 8.230 0.207 0.187 0.522 37 F N 3.599 123.490 119.950 -0.098 0.000 2.651 37 F HA -0.090 4.206 4.527 -0.385 0.000 0.369 37 F C -2.083 173.577 175.800 -0.233 0.000 1.187 37 F CA -0.887 56.954 58.000 -0.266 0.000 1.335 37 F CB -1.707 37.134 39.000 -0.265 0.000 1.707 37 F HN -0.663 7.629 8.300 0.247 0.157 0.637 38 K N 0.409 120.649 120.400 -0.266 0.000 2.316 38 K HA 0.358 4.725 4.320 0.080 0.000 0.251 38 K C -1.343 175.155 176.600 -0.170 0.000 0.934 38 K CA -2.800 53.430 56.287 -0.094 0.000 0.802 38 K CB 3.161 35.668 32.500 0.012 0.000 1.171 38 K HN -0.274 7.760 8.250 -0.246 0.068 0.426 39 C N 3.687 123.027 119.300 0.067 0.000 2.651 39 C HA -0.048 4.525 4.460 -0.183 -0.224 0.410 39 C C 1.814 176.752 174.990 -0.087 0.000 1.372 39 C CA -0.032 58.968 59.018 -0.030 0.000 1.707 39 C CB -0.337 27.448 27.740 0.075 0.000 2.501 39 C HN 0.336 8.747 8.230 0.300 0.000 0.598 40 A N 8.038 130.743 122.820 -0.192 0.000 2.250 40 A HA -0.151 4.164 4.320 -0.008 0.000 0.208 40 A C -0.974 176.693 177.584 0.138 0.000 1.254 40 A CA 1.650 53.658 52.037 -0.049 0.000 0.858 40 A CB -0.828 18.144 19.000 -0.046 0.000 0.820 40 A HN 0.326 8.267 8.150 -0.349 0.000 0.484 41 A N -2.393 120.482 122.820 0.092 0.000 1.971 41 A HA 0.068 4.573 4.320 0.308 0.000 0.200 41 A C -0.059 177.590 177.584 0.109 0.000 1.658 41 A CA 0.963 53.129 52.037 0.214 0.000 0.962 41 A CB 0.709 19.889 19.000 0.300 0.000 1.053 41 A HN -0.102 7.888 8.150 -0.012 0.153 0.533 42 C N -5.019 114.313 119.300 0.054 0.000 3.364 42 C HA 0.416 4.900 4.460 0.040 0.000 0.340 42 C C -0.192 174.807 174.990 0.016 0.000 1.336 42 C CA -0.708 58.327 59.018 0.027 0.000 1.778 42 C CB 2.345 30.085 27.740 -0.001 0.000 2.398 42 C HN -0.481 7.766 8.230 0.028 0.000 0.667 43 Q N -2.575 117.236 119.800 0.019 0.000 2.493 43 Q HA -0.450 4.058 4.340 0.045 -0.142 0.278 43 Q C -0.904 175.115 176.000 0.032 0.000 1.216 43 Q CA 0.923 56.748 55.803 0.036 0.000 0.875 43 Q CB -3.075 25.686 28.738 0.040 0.000 1.262 43 Q HN 0.047 8.245 8.270 0.016 0.082 0.468 44 K N -0.436 119.934 120.400 -0.049 0.000 2.355 44 K HA -0.163 4.095 4.320 -0.104 0.000 0.270 44 K C -0.325 176.158 176.600 -0.195 0.000 1.003 44 K CA -0.112 56.057 56.287 -0.196 0.000 0.957 44 K CB 0.950 33.205 32.500 -0.408 0.000 0.939 44 K HN -0.727 7.472 8.250 -0.060 0.015 0.482 45 H N 2.895 121.897 119.070 -0.113 0.000 2.722 45 H HA 0.070 4.725 4.556 0.164 0.000 0.328 45 H C -0.712 174.561 175.328 -0.092 0.000 1.067 45 H CA -0.448 55.605 56.048 0.010 0.000 1.447 45 H CB 0.096 29.871 29.762 0.022 0.000 1.469 45 H HN 0.032 8.202 8.280 -0.183 0.000 0.544 46 F N 3.989 123.983 119.950 0.074 0.000 2.408 46 F HA 0.142 4.653 4.527 -0.026 0.000 0.344 46 F C -0.362 175.540 175.800 0.169 0.000 1.112 46 F CA -0.573 57.473 58.000 0.076 0.000 1.096 46 F CB 1.116 40.185 39.000 0.115 0.000 1.129 46 F HN 0.116 8.814 8.300 0.662 0.000 0.486 47 S N 2.692 118.548 115.700 0.261 0.000 2.566 47 S HA 0.275 4.864 4.470 0.198 0.000 0.298 47 S C -1.073 173.621 174.600 0.158 0.000 1.083 47 S CA -2.069 56.250 58.200 0.198 0.000 0.978 47 S CB 2.217 65.518 63.200 0.169 0.000 1.073 47 S HN 0.009 8.567 8.310 0.170 -0.145 0.491 48 V N 4.005 123.985 119.914 0.111 0.000 2.539 48 V HA -0.510 3.665 4.120 0.091 0.000 0.300 48 V C 1.287 177.433 176.094 0.087 0.000 1.019 48 V CA 2.515 64.866 62.300 0.086 0.000 1.160 48 V CB -0.416 31.438 31.823 0.052 0.000 0.901 48 V HN 0.460 8.708 8.190 0.097 0.000 0.481 49 G N 6.981 115.841 108.800 0.100 0.000 2.168 49 G HA2 -0.331 3.677 3.960 0.081 0.000 0.197 49 G HA3 -0.331 3.670 3.960 0.069 0.000 0.197 49 G C -0.991 173.969 174.900 0.100 0.000 0.997 49 G CA -0.558 44.594 45.100 0.087 0.000 0.658 49 G HN 0.443 8.803 8.290 0.117 0.000 0.513 50 D N 1.223 121.710 120.400 0.143 0.000 2.185 50 D HA 0.342 5.041 4.640 0.099 0.000 0.247 50 D C -0.920 175.524 176.300 0.240 0.000 1.027 50 D CA -0.719 53.372 54.000 0.150 0.000 0.861 50 D CB 1.708 42.583 40.800 0.124 0.000 1.202 50 D HN -0.511 7.915 8.370 0.169 0.046 0.453 51 R N 0.710 121.323 120.500 0.189 0.000 2.531 51 R HA 0.035 4.511 4.340 0.226 0.000 0.273 51 R C -0.658 175.842 176.300 0.333 0.000 1.070 51 R CA 0.147 56.372 56.100 0.208 0.000 1.112 51 R CB 1.007 31.365 30.300 0.097 0.000 1.049 51 R HN 0.631 8.973 8.270 0.121 0.000 0.508 52 Y N -3.447 116.932 120.300 0.133 0.000 2.641 52 Y HA 0.191 4.817 4.550 0.128 0.000 0.333 52 Y C -3.581 172.345 175.900 0.043 0.000 1.174 52 Y CA -1.050 57.128 58.100 0.131 0.000 1.057 52 Y CB 2.638 41.221 38.460 0.206 0.000 1.322 52 Y HN 0.649 8.885 8.280 0.093 0.100 0.457 53 L N 0.729 121.883 121.223 -0.115 0.000 2.356 53 L HA 0.491 4.598 4.340 -0.389 0.000 0.277 53 L C -2.180 174.606 176.870 -0.140 0.000 0.996 53 L CA -1.755 52.947 54.840 -0.229 0.000 0.822 53 L CB 3.973 45.968 42.059 -0.107 0.000 1.256 53 L HN -0.012 8.277 8.230 0.098 0.000 0.413 54 L N 6.236 127.368 121.223 -0.152 0.000 2.257 54 L HA 0.176 4.512 4.340 -0.006 0.000 0.290 54 L C -1.351 175.503 176.870 -0.026 0.000 1.044 54 L CA -0.307 54.528 54.840 -0.008 0.000 0.810 54 L CB 0.955 43.091 42.059 0.128 0.000 1.193 54 L HN 0.239 8.313 8.230 -0.260 0.000 0.425 55 I N 5.715 126.257 120.570 -0.048 0.000 3.062 55 I HA 0.119 4.314 4.170 0.042 0.000 0.318 55 I C -0.097 176.053 176.117 0.054 0.000 1.026 55 I CA -1.076 60.240 61.300 0.027 0.000 1.096 55 I CB 2.882 40.943 38.000 0.101 0.000 1.348 55 I HN -0.017 8.122 8.210 -0.119 0.000 0.543 56 N N 1.206 119.958 118.700 0.087 0.000 2.060 56 N HA -0.314 4.469 4.740 0.071 0.000 0.195 56 N C 0.625 176.181 175.510 0.077 0.000 1.028 56 N CA 2.265 55.362 53.050 0.080 0.000 0.861 56 N CB -0.366 38.168 38.487 0.079 0.000 1.029 56 N HN 0.112 8.555 8.380 0.105 0.000 0.428 57 S N 0.530 116.287 115.700 0.094 0.000 2.321 57 S HA -0.117 4.393 4.470 0.066 0.000 0.188 57 S C -0.852 173.738 174.600 -0.017 0.000 1.080 57 S CA 1.985 60.229 58.200 0.073 0.000 1.198 57 S CB 0.910 64.199 63.200 0.147 0.000 0.926 57 S HN -0.008 8.382 8.310 0.137 0.003 0.426 58 D N -3.396 116.959 120.400 -0.076 0.000 2.553 58 D HA 0.206 4.648 4.640 -0.330 0.000 0.249 58 D C -0.743 175.354 176.300 -0.339 0.000 1.062 58 D CA -1.117 52.728 54.000 -0.259 0.000 1.085 58 D CB 2.693 43.336 40.800 -0.262 0.000 1.350 58 D HN -0.462 7.910 8.370 0.004 0.000 0.575 59 I N -2.770 117.528 120.570 -0.454 0.000 2.519 59 I HA 0.280 4.415 4.170 -0.259 -0.120 0.287 59 I C -1.686 174.121 176.117 -0.518 0.000 1.047 59 I CA -1.297 59.747 61.300 -0.426 0.000 1.381 59 I CB 0.140 37.783 38.000 -0.595 0.000 1.417 59 I HN 0.314 8.197 8.210 -0.545 0.000 0.540 60 V N 7.051 126.707 119.914 -0.430 0.000 2.407 60 V HA 0.399 4.247 4.120 -0.453 0.000 0.291 60 V C -0.310 175.742 176.094 -0.071 0.000 1.018 60 V CA -2.495 59.534 62.300 -0.452 0.000 0.842 60 V CB 1.507 32.780 31.823 -0.918 0.000 0.996 60 V HN 0.762 8.669 8.190 -0.298 0.105 0.426 61 C N 6.457 125.834 119.300 0.128 0.000 2.550 61 C HA -0.108 4.632 4.460 0.467 0.000 0.406 61 C C 1.538 176.563 174.990 0.059 0.000 1.366 61 C CA -0.635 58.485 59.018 0.170 0.000 1.712 61 C CB 0.043 27.695 27.740 -0.147 0.000 2.613 61 C HN 0.832 9.149 8.230 0.145 0.000 0.608 62 E N 4.710 124.958 120.200 0.080 0.000 2.160 62 E HA -0.507 3.874 4.350 0.052 0.000 0.195 62 E C 2.217 178.839 176.600 0.037 0.000 0.991 62 E CA 2.842 59.273 56.400 0.052 0.000 0.810 62 E CB -0.538 29.192 29.700 0.050 0.000 0.742 62 E HN 0.437 8.876 8.360 0.131 0.000 0.466 63 Q N -0.672 119.129 119.800 0.001 0.000 2.291 63 Q HA -0.196 4.150 4.340 0.009 0.000 0.205 63 Q C 0.634 176.662 176.000 0.048 0.000 0.970 63 Q CA 2.218 58.021 55.803 0.001 0.000 0.876 63 Q CB -0.076 28.631 28.738 -0.050 0.000 0.935 63 Q HN 0.244 8.469 8.270 -0.030 0.027 0.455 64 D N -3.185 117.249 120.400 0.057 0.000 2.431 64 D HA 0.258 4.981 4.640 0.138 0.000 0.213 64 D C 0.239 176.644 176.300 0.176 0.000 1.130 64 D CA -0.420 53.650 54.000 0.117 0.000 0.834 64 D CB 1.011 41.869 40.800 0.096 0.000 0.985 64 D HN -0.166 8.041 8.370 0.029 0.180 0.504 65 I N 1.494 122.150 120.570 0.142 0.000 2.286 65 I HA -0.391 3.871 4.170 0.153 0.000 0.248 65 I C 0.311 176.564 176.117 0.226 0.000 1.115 65 I CA 2.890 64.287 61.300 0.163 0.000 1.392 65 I CB -0.164 37.903 38.000 0.111 0.000 1.065 65 I HN -0.386 7.684 8.210 0.107 0.204 0.418 66 Y N -0.004 120.351 120.300 0.092 0.000 2.133 66 Y HA -0.401 4.189 4.550 0.068 0.000 0.287 66 Y C 1.863 177.816 175.900 0.089 0.000 1.134 66 Y CA 3.475 61.620 58.100 0.075 0.000 1.133 66 Y CB -0.258 38.230 38.460 0.046 0.000 0.987 66 Y HN -0.109 8.337 8.280 0.300 0.014 0.502 67 E N -1.706 118.561 120.200 0.111 0.000 2.051 67 E HA -0.474 3.796 4.350 -0.133 0.000 0.192 67 E C 1.951 178.569 176.600 0.030 0.000 0.991 67 E CA 2.767 59.176 56.400 0.015 0.000 0.799 67 E CB -0.530 29.237 29.700 0.113 0.000 0.748 67 E HN -0.170 8.346 8.360 0.260 0.000 0.449 68 W N 0.847 122.122 121.300 -0.042 0.000 2.332 68 W HA -0.342 4.297 4.660 -0.035 0.000 0.321 68 W C 1.722 178.204 176.519 -0.061 0.000 1.219 68 W CA 3.491 60.813 57.345 -0.037 0.000 1.277 68 W CB 0.557 30.011 29.460 -0.009 0.000 1.161 68 W HN 0.499 8.770 8.180 0.333 0.109 0.476 69 T N -3.249 111.406 114.554 0.167 0.000 2.849 69 T HA -0.578 3.815 4.350 0.072 0.000 0.270 69 T C 1.665 176.298 174.700 -0.112 0.000 1.066 69 T CA 3.717 65.840 62.100 0.038 0.000 1.130 69 T CB -0.467 68.438 68.868 0.062 0.000 0.864 69 T HN -0.163 8.239 8.240 0.270 0.000 0.481 70 K N 0.417 120.703 120.400 -0.189 0.000 2.057 70 K HA -0.282 3.904 4.320 -0.224 0.000 0.206 70 K C 2.081 178.562 176.600 -0.198 0.000 1.050 70 K CA 3.021 59.167 56.287 -0.236 0.000 0.935 70 K CB -0.051 32.255 32.500 -0.323 0.000 0.715 70 K HN -0.599 7.411 8.250 -0.175 0.134 0.439 71 I N -2.558 117.869 120.570 -0.237 0.000 2.339 71 I HA -0.320 3.730 4.170 -0.200 0.000 0.245 71 I C 1.534 177.477 176.117 -0.290 0.000 1.096 71 I CA 2.275 63.417 61.300 -0.264 0.000 1.408 71 I CB 0.074 37.876 38.000 -0.330 0.000 1.092 71 I HN -0.623 7.343 8.210 -0.249 0.095 0.423 72 N N -1.402 117.063 118.700 -0.391 0.000 2.550 72 N HA -0.128 4.433 4.740 -0.299 0.000 0.186 72 N C -0.003 175.415 175.510 -0.153 0.000 1.110 72 N CA 2.074 54.935 53.050 -0.314 0.000 0.912 72 N CB 0.896 39.151 38.487 -0.387 0.000 0.968 72 N HN 0.180 8.164 8.380 -0.486 0.105 0.448 73 G N -1.406 107.313 108.800 -0.135 0.000 2.560 73 G HA2 0.252 4.175 3.960 -0.062 0.000 0.212 73 G HA3 0.252 4.258 3.960 -0.067 -0.086 0.212 73 G C -0.658 174.193 174.900 -0.083 0.000 2.038 73 G CA -0.118 44.932 45.100 -0.082 0.000 0.728 73 G HN -0.392 7.620 8.290 -0.169 0.176 0.784 74 G N -0.762 107.987 108.800 -0.086 0.000 2.327 74 G HA2 -0.245 3.662 3.960 -0.088 0.000 0.159 74 G HA3 -0.245 3.672 3.960 -0.071 0.000 0.159 74 G C -0.224 174.644 174.900 -0.053 0.000 1.056 74 G CA 0.055 45.109 45.100 -0.075 0.000 0.751 74 G HN -0.201 8.033 8.290 -0.093 0.000 0.488 75 S N -0.471 115.199 115.700 -0.049 0.000 2.564 75 S HA 0.083 4.538 4.470 -0.024 0.000 0.231 75 S C 0.796 175.383 174.600 -0.022 0.000 1.067 75 S CA -0.180 58.003 58.200 -0.028 0.000 0.908 75 S CB 0.524 63.714 63.200 -0.017 0.000 0.809 75 S HN 0.144 8.416 8.310 -0.062 0.000 0.491 76 G N 1.744 110.524 108.800 -0.034 0.000 2.693 76 G HA2 -0.182 3.758 3.960 -0.034 0.000 0.226 76 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.226 76 G C -0.768 174.148 174.900 0.027 0.000 1.354 76 G CA -0.251 44.841 45.100 -0.013 0.000 0.873 76 G HN -0.433 7.823 8.290 -0.058 0.000 0.562 77 G N -1.352 107.480 108.800 0.053 0.000 3.129 77 G HA2 -0.317 3.677 3.960 0.057 0.000 0.385 77 G HA3 -0.317 3.673 3.960 0.049 0.000 0.385 77 G C -0.212 174.755 174.900 0.112 0.000 1.046 77 G CA -0.462 44.677 45.100 0.066 0.000 0.933 77 G HN 0.150 8.471 8.290 0.051 0.000 0.424 78 S N 2.755 118.530 115.700 0.124 0.000 2.608 78 S HA 0.004 4.623 4.470 0.248 0.000 0.261 78 S C 0.800 175.438 174.600 0.064 0.000 1.314 78 S CA -0.325 57.955 58.200 0.132 0.000 0.992 78 S CB 0.778 64.020 63.200 0.070 0.000 0.935 78 S HN 0.029 8.398 8.310 0.098 0.000 0.564 79 G N 1.780 110.596 108.800 0.028 0.000 2.294 79 G HA2 -0.052 3.908 3.960 0.001 0.000 0.061 79 G HA3 -0.052 3.924 3.960 0.028 0.000 0.061 79 G C -1.497 173.399 174.900 -0.006 0.000 0.835 79 G CA 0.135 45.242 45.100 0.012 0.000 1.182 79 G HN 0.231 8.519 8.290 -0.003 0.000 0.449 80 G N -0.150 108.657 108.800 0.013 0.000 2.582 80 G HA2 0.291 4.245 3.960 -0.009 0.000 0.232 80 G HA3 0.291 4.259 3.960 0.013 0.000 0.232 80 G C -0.566 174.344 174.900 0.016 0.000 1.458 80 G CA -0.615 44.489 45.100 0.006 0.000 1.062 80 G HN -0.016 8.290 8.290 0.027 0.000 0.566 81 S N -0.713 115.001 115.700 0.023 0.000 2.310 81 S HA -0.012 4.481 4.470 0.039 0.000 0.205 81 S C 0.001 174.644 174.600 0.072 0.000 1.020 81 S CA 1.191 59.415 58.200 0.040 0.000 0.939 81 S CB 0.754 63.969 63.200 0.026 0.000 0.919 81 S HN 0.215 8.535 8.310 0.017 0.000 0.501 82 G N -1.695 107.136 108.800 0.051 0.000 2.435 82 G HA2 0.055 4.053 3.960 0.064 0.000 0.296 82 G HA3 0.055 4.050 3.960 0.059 0.000 0.296 82 G C -0.319 174.600 174.900 0.031 0.000 1.240 82 G CA -0.936 44.196 45.100 0.053 0.000 0.872 82 G HN -0.722 7.589 8.290 0.035 0.000 0.480 83 G N -0.556 108.259 108.800 0.026 0.000 2.587 83 G HA2 -0.044 3.925 3.960 0.015 0.000 0.197 83 G HA3 -0.044 3.923 3.960 0.012 0.000 0.197 83 G C -0.891 174.010 174.900 0.002 0.000 1.540 83 G CA 0.070 45.178 45.100 0.013 0.000 0.910 83 G HN 0.058 8.367 8.290 0.032 0.000 0.437 84 D N 1.057 121.451 120.400 -0.010 0.000 2.391 84 D HA 0.058 4.688 4.640 -0.017 0.000 0.245 84 D C -1.098 175.171 176.300 -0.051 0.000 1.069 84 D CA -0.645 53.341 54.000 -0.024 0.000 0.831 84 D CB 0.886 41.672 40.800 -0.024 0.000 1.204 84 D HN -0.122 8.242 8.370 -0.010 0.000 0.503 85 V N 1.579 121.460 119.914 -0.056 0.000 2.459 85 V HA 0.102 4.137 4.120 -0.143 0.000 0.295 85 V C -0.775 175.243 176.094 -0.126 0.000 1.029 85 V CA -1.091 61.150 62.300 -0.099 0.000 0.874 85 V CB 0.952 32.744 31.823 -0.051 0.000 0.985 85 V HN 0.182 8.351 8.190 -0.036 0.000 0.438 86 M N 7.129 126.570 119.600 -0.265 0.000 2.318 86 M HA 0.319 4.736 4.480 -0.105 0.000 0.347 86 M C -1.039 175.177 176.300 -0.141 0.000 1.175 86 M CA -0.678 54.482 55.300 -0.233 0.000 1.075 86 M CB 1.669 34.084 32.600 -0.308 0.000 1.614 86 M HN 0.171 8.217 8.290 -0.406 0.000 0.456 87 V N 1.823 121.780 119.914 0.071 0.000 2.567 87 V HA 0.105 4.552 4.120 0.307 -0.143 0.289 87 V C 0.180 176.494 176.094 0.367 0.000 1.049 87 V CA -1.210 61.228 62.300 0.231 0.000 0.969 87 V CB 1.082 32.988 31.823 0.139 0.000 0.995 87 V HN 0.128 8.343 8.190 0.042 0.000 0.471 88 V N 5.422 125.600 119.914 0.440 0.000 2.452 88 V HA -0.193 4.101 4.120 0.290 0.000 0.286 88 V C 0.238 176.400 176.094 0.112 0.000 0.995 88 V CA 0.982 63.436 62.300 0.257 0.000 1.116 88 V CB -0.701 31.236 31.823 0.190 0.000 0.954 88 V HN 0.174 8.640 8.190 0.460 0.000 0.473 89 G N 7.374 116.211 108.800 0.061 0.000 2.614 89 G HA2 -0.112 3.874 3.960 0.044 0.000 0.239 89 G HA3 -0.112 3.852 3.960 0.007 0.000 0.239 89 G C -0.742 174.146 174.900 -0.020 0.000 1.240 89 G CA -0.925 44.187 45.100 0.020 0.000 0.842 89 G HN 0.066 8.403 8.290 0.079 0.000 0.584 90 E N -0.089 120.108 120.200 -0.005 0.000 2.425 90 E HA -0.041 4.306 4.350 -0.004 0.000 0.258 90 E C -0.493 176.086 176.600 -0.035 0.000 1.151 90 E CA -0.170 56.225 56.400 -0.009 0.000 0.958 90 E CB -0.270 29.434 29.700 0.007 0.000 0.968 90 E HN 0.036 8.401 8.360 0.008 0.000 0.451 91 P HA 0.027 4.482 4.420 -0.077 -0.081 0.271 91 P C -0.641 176.641 177.300 -0.030 0.000 1.218 91 P CA -0.318 62.754 63.100 -0.046 0.000 0.780 91 P CB 0.538 32.219 31.700 -0.031 0.000 0.901 92 T N -0.041 114.487 114.554 -0.043 0.000 2.753 92 T HA 0.181 4.520 4.350 -0.018 0.000 0.297 92 T C 0.246 174.934 174.700 -0.020 0.000 0.981 92 T CA -0.864 61.218 62.100 -0.031 0.000 0.956 92 T CB 0.302 69.144 68.868 -0.043 0.000 0.936 92 T HN -0.229 7.973 8.240 -0.063 0.000 0.463 93 L N 7.645 128.867 121.223 -0.003 0.000 2.467 93 L HA -0.023 4.324 4.340 0.011 0.000 0.270 93 L C 1.509 178.374 176.870 -0.007 0.000 1.205 93 L CA -0.155 54.689 54.840 0.007 0.000 0.828 93 L CB 0.389 42.469 42.059 0.035 0.000 1.101 93 L HN 0.489 8.722 8.230 0.006 0.000 0.479 94 M N 2.051 121.652 119.600 0.003 0.000 2.144 94 M HA -0.207 4.277 4.480 0.006 0.000 0.260 94 M C 0.080 176.368 176.300 -0.020 0.000 1.067 94 M CA 1.870 57.172 55.300 0.002 0.000 1.095 94 M CB 0.413 33.023 32.600 0.018 0.000 1.365 94 M HN 0.373 8.672 8.290 0.014 0.000 0.406 95 G N -2.906 105.871 108.800 -0.039 0.000 2.078 95 G HA2 0.051 3.959 3.960 -0.087 0.000 0.297 95 G HA3 0.051 3.968 3.960 -0.072 0.000 0.297 95 G C -2.055 172.747 174.900 -0.164 0.000 1.370 95 G CA -0.289 44.761 45.100 -0.084 0.000 1.222 95 G HN -0.460 7.796 8.290 -0.025 0.019 0.586 96 G N 2.373 111.019 108.800 -0.256 0.000 3.128 96 G HA2 -0.071 3.407 3.960 -0.804 0.000 0.158 96 G HA3 -0.071 3.578 3.960 -0.519 0.000 0.158 96 G C -0.904 173.632 174.900 -0.607 0.000 1.289 96 G CA 0.890 45.633 45.100 -0.595 0.000 0.829 96 G HN -0.050 8.126 8.290 -0.191 0.000 0.618 97 E N -0.774 119.241 120.200 -0.309 0.000 2.586 97 E HA -0.294 4.010 4.350 -0.078 0.000 0.259 97 E C 0.065 176.579 176.600 -0.143 0.000 1.107 97 E CA -0.160 56.139 56.400 -0.169 0.000 0.754 97 E CB -0.676 28.940 29.700 -0.141 0.000 1.335 97 E HN 0.174 8.415 8.360 -0.199 0.000 0.411 98 F N -0.807 119.141 119.950 -0.003 0.000 2.000 98 F HA -0.226 4.300 4.527 -0.002 0.000 0.296 98 F C 1.790 177.589 175.800 -0.002 0.000 1.159 98 F CA 2.165 60.163 58.000 -0.002 0.000 1.183 98 F CB 0.018 39.017 39.000 -0.002 0.000 0.959 98 F HN -0.348 7.823 8.300 -0.180 0.021 0.490 99 G N -2.269 106.665 108.800 0.223 0.000 2.151 99 G HA2 -0.214 3.798 3.960 0.087 0.000 0.156 99 G HA3 -0.214 3.800 3.960 0.090 0.000 0.156 99 G C -1.126 173.828 174.900 0.089 0.000 1.017 99 G CA -0.575 44.593 45.100 0.114 0.000 0.686 99 G HN -0.252 8.206 8.290 0.281 0.000 0.503 100 D N -0.405 120.049 120.400 0.090 0.000 2.634 100 D HA 0.214 4.871 4.640 0.029 0.000 0.318 100 D C -0.416 175.893 176.300 0.014 0.000 1.226 100 D CA -0.595 53.424 54.000 0.032 0.000 0.899 100 D CB 0.045 40.841 40.800 -0.007 0.000 1.025 100 D HN 0.084 8.536 8.370 0.137 0.000 0.501 101 E N 1.240 121.455 120.200 0.025 0.000 2.045 101 E HA -0.161 4.197 4.350 0.013 0.000 0.190 101 E C 1.283 177.887 176.600 0.008 0.000 0.968 101 E CA 2.247 58.657 56.400 0.018 0.000 0.813 101 E CB 0.476 30.192 29.700 0.026 0.000 0.780 101 E HN -0.004 8.376 8.360 0.033 0.000 0.455 102 D N -0.684 119.722 120.400 0.011 0.000 2.224 102 D HA -0.153 4.491 4.640 0.007 0.000 0.205 102 D C 1.901 178.202 176.300 0.002 0.000 0.965 102 D CA 2.261 56.265 54.000 0.007 0.000 0.852 102 D CB -0.219 40.587 40.800 0.010 0.000 0.947 102 D HN 0.236 8.615 8.370 0.015 0.000 0.494 103 E N -2.196 118.005 120.200 0.001 0.000 2.209 103 E HA -0.329 4.020 4.350 -0.002 0.000 0.196 103 E C 1.199 177.792 176.600 -0.012 0.000 0.993 103 E CA 2.331 58.728 56.400 -0.005 0.000 0.819 103 E CB -0.264 29.433 29.700 -0.005 0.000 0.745 103 E HN 0.370 8.709 8.360 0.005 0.024 0.477 104 R N -2.716 117.774 120.500 -0.015 0.000 2.105 104 R HA -0.267 4.055 4.340 -0.030 0.000 0.239 104 R C 1.493 177.784 176.300 -0.014 0.000 1.135 104 R CA 2.009 58.096 56.100 -0.021 0.000 0.967 104 R CB -0.188 30.099 30.300 -0.022 0.000 0.861 104 R HN -0.636 7.484 8.270 -0.012 0.143 0.442 105 L N -1.826 119.393 121.223 -0.008 0.000 2.208 105 L HA 0.109 4.446 4.340 -0.006 0.000 0.196 105 L C -0.068 176.800 176.870 -0.004 0.000 1.130 105 L CA 1.604 56.441 54.840 -0.005 0.000 0.791 105 L CB 1.268 43.326 42.059 -0.001 0.000 0.969 105 L HN -0.519 7.586 8.230 -0.006 0.122 0.468 106 I N -11.062 109.507 120.570 -0.002 0.000 3.434 106 I HA 0.369 4.537 4.170 -0.002 0.000 0.317 106 I C -1.385 174.732 176.117 0.001 0.000 1.230 106 I CA -1.241 60.058 61.300 -0.001 0.000 0.918 106 I CB 1.720 39.720 38.000 0.001 0.000 1.337 106 I HN -0.647 7.563 8.210 -0.000 0.000 0.482 107 T N -3.525 111.030 114.554 0.002 0.000 3.058 107 T HA 0.113 4.466 4.350 0.004 0.000 0.247 107 T C -0.260 174.442 174.700 0.004 0.000 0.987 107 T CA 0.398 62.499 62.100 0.003 0.000 1.062 107 T CB 1.152 70.022 68.868 0.003 0.000 1.048 107 T HN -0.022 8.219 8.240 0.001 0.000 0.468 108 R N -1.096 119.406 120.500 0.004 0.000 2.633 108 R HA 0.125 4.468 4.340 0.005 0.000 0.256 108 R C -2.560 173.743 176.300 0.004 0.000 1.131 108 R CA -0.573 55.530 56.100 0.004 0.000 0.994 108 R CB 0.924 31.227 30.300 0.005 0.000 1.261 108 R HN -0.578 7.693 8.270 0.003 0.000 0.446 109 L N 1.540 122.766 121.223 0.005 0.000 2.350 109 L HA 0.428 4.770 4.340 0.004 0.000 0.260 109 L C -0.917 175.956 176.870 0.006 0.000 1.015 109 L CA -0.752 54.090 54.840 0.005 0.000 0.821 109 L CB 2.396 44.458 42.059 0.005 0.000 1.370 109 L HN 0.199 8.432 8.230 0.005 0.000 0.416 110 E N 1.329 121.533 120.200 0.007 0.000 2.445 110 E HA 0.493 4.848 4.350 0.009 0.000 0.273 110 E C -1.685 174.921 176.600 0.010 0.000 0.961 110 E CA -0.594 55.811 56.400 0.009 0.000 0.807 110 E CB 2.625 32.330 29.700 0.008 0.000 1.362 110 E HN 0.204 8.567 8.360 0.006 0.000 0.453 111 N N -0.430 118.278 118.700 0.013 0.000 2.367 111 N HA 0.364 5.112 4.740 0.014 0.000 0.278 111 N C -1.890 173.634 175.510 0.023 0.000 1.117 111 N CA -0.475 52.585 53.050 0.016 0.000 0.867 111 N CB 2.147 40.644 38.487 0.016 0.000 1.649 111 N HN 0.405 8.794 8.380 0.014 0.000 0.479 112 T N 0.551 115.122 114.554 0.027 0.000 2.948 112 T HA 0.364 4.740 4.350 0.044 0.000 0.285 112 T C -2.071 172.665 174.700 0.061 0.000 1.019 112 T CA -0.070 62.055 62.100 0.042 0.000 1.013 112 T CB 0.781 69.669 68.868 0.033 0.000 1.117 112 T HN -0.205 8.049 8.240 0.023 0.000 0.533 113 Q N 2.449 122.308 119.800 0.097 0.000 2.391 113 Q HA 0.363 4.766 4.340 0.106 0.000 0.279 113 Q C -2.296 173.847 176.000 0.237 0.000 1.028 113 Q CA -0.561 55.313 55.803 0.118 0.000 0.836 113 Q CB 2.587 31.366 28.738 0.067 0.000 1.414 113 Q HN 0.487 8.824 8.270 0.110 0.000 0.397 114 F N 1.685 121.635 119.950 0.000 0.000 2.725 114 F HA 0.328 4.856 4.527 0.000 0.000 0.309 114 F C -2.115 173.685 175.800 0.000 0.000 1.132 114 F CA -0.003 57.997 58.000 0.000 0.000 0.957 114 F CB 2.424 41.424 39.000 0.000 0.000 1.286 114 F HN 0.412 8.816 8.300 0.173 0.000 0.440 115 D N 2.290 122.446 120.400 -0.406 0.000 2.685 115 D HA 0.026 4.653 4.640 -0.022 0.000 0.236 115 D C -1.971 174.150 176.300 -0.298 0.000 1.233 115 D CA -0.719 53.161 54.000 -0.198 0.000 0.760 115 D CB 1.450 42.173 40.800 -0.128 0.000 1.410 115 D HN -0.049 7.626 8.370 -1.160 0.000 0.439 116 A N 0.008 122.763 122.820 -0.110 0.000 2.842 116 A HA 0.332 4.567 4.320 -0.142 0.000 0.339 116 A C -0.410 177.145 177.584 -0.048 0.000 1.177 116 A CA 0.151 52.140 52.037 -0.080 0.000 0.797 116 A CB 0.066 19.072 19.000 0.010 0.000 1.094 116 A HN 0.445 8.569 8.150 -0.043 0.000 0.474 117 A N 1.551 124.332 122.820 -0.065 0.000 2.370 117 A HA -0.010 4.292 4.320 -0.029 0.000 0.238 117 A C -0.072 177.492 177.584 -0.033 0.000 1.289 117 A CA -0.205 51.807 52.037 -0.042 0.000 0.885 117 A CB -0.109 18.863 19.000 -0.046 0.000 0.961 117 A HN 0.475 8.568 8.150 -0.096 0.000 0.499 118 N N -1.209 117.472 118.700 -0.032 0.000 2.307 118 N HA -0.093 4.633 4.740 -0.025 0.000 0.230 118 N C -0.517 174.986 175.510 -0.012 0.000 1.297 118 N CA 0.855 53.892 53.050 -0.021 0.000 0.884 118 N CB 0.570 39.048 38.487 -0.015 0.000 1.115 118 N HN -0.398 7.859 8.380 -0.037 0.101 0.436 119 G N 0.508 109.303 108.800 -0.009 0.000 2.405 119 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.303 119 G HA3 -0.031 3.925 3.960 -0.006 0.000 0.303 119 G C -2.058 172.839 174.900 -0.005 0.000 1.644 119 G CA -0.433 44.663 45.100 -0.006 0.000 0.899 119 G HN 0.042 8.326 8.290 -0.010 0.000 0.667 120 I N 0.053 120.621 120.570 -0.003 0.000 2.562 120 I HA 0.501 4.669 4.170 -0.003 0.000 0.301 120 I C -1.444 174.672 176.117 -0.002 0.000 1.003 120 I CA -0.732 60.567 61.300 -0.003 0.000 1.127 120 I CB 1.568 39.567 38.000 -0.001 0.000 1.304 120 I HN 0.000 8.209 8.210 -0.002 0.000 0.446 121 D N 4.639 125.038 120.400 -0.002 0.000 2.570 121 D HA 0.259 4.898 4.640 -0.002 0.000 0.244 121 D C -1.815 174.483 176.300 -0.002 0.000 1.178 121 D CA -0.453 53.545 54.000 -0.002 0.000 0.881 121 D CB 2.180 42.978 40.800 -0.003 0.000 1.453 121 D HN 0.128 8.496 8.370 -0.003 0.000 0.447 122 D N -0.717 119.682 120.400 -0.002 0.000 2.494 122 D HA 0.211 4.850 4.640 -0.001 0.000 0.259 122 D C -0.118 176.181 176.300 -0.002 0.000 1.109 122 D CA -0.368 53.631 54.000 -0.001 0.000 1.040 122 D CB 1.538 42.337 40.800 -0.001 0.000 1.175 122 D HN 0.000 8.370 8.370 -0.001 0.000 0.584 123 E N 0.000 120.199 120.200 -0.001 0.000 2.725 123 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 123 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 123 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 123 E HN 0.000 8.359 8.360 -0.001 0.000 0.440