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 1p6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLAEKIKVL IVDDQVTSRL LLGDALQQLG FKQITAAGDG EQGMKIMAQN DATA SEQUENCE PHHLVISDFN MPKMDGLGLL QAVRANPATK KAAFIILTAQ GDRALVQKAA DATA SEQUENCE ALGANNVLAK PFTIEKMKAA IEAVFGALK 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N -0.167 115.531 115.700 -0.003 0.000 2.527 2 S HA 0.264 4.735 4.470 0.001 0.000 0.227 2 S C -0.710 173.889 174.600 -0.000 0.000 1.059 2 S CA 0.963 59.163 58.200 0.000 0.000 0.919 2 S CB 0.978 64.180 63.200 0.004 0.000 0.805 2 S HN -0.142 8.165 8.310 -0.005 0.000 0.500 3 L N 0.550 121.771 121.223 -0.005 0.000 2.555 3 L HA 0.193 4.530 4.340 -0.004 0.000 0.264 3 L C -0.776 176.085 176.870 -0.014 0.000 0.972 3 L CA 0.362 55.199 54.840 -0.007 0.000 0.876 3 L CB 1.535 43.593 42.059 -0.002 0.000 1.216 3 L HN -0.630 7.596 8.230 -0.007 0.000 0.415 4 A N 5.624 128.435 122.820 -0.014 0.000 1.986 4 A HA -0.266 4.043 4.320 -0.018 0.000 0.220 4 A C 0.753 178.321 177.584 -0.026 0.000 1.171 4 A CA 2.237 54.263 52.037 -0.018 0.000 0.640 4 A CB -0.019 18.971 19.000 -0.016 0.000 0.811 4 A HN 0.323 8.466 8.150 -0.011 0.000 0.451 5 E N -2.175 118.010 120.200 -0.026 0.000 2.099 5 E HA -0.137 4.189 4.350 -0.040 0.000 0.191 5 E C -0.218 176.355 176.600 -0.045 0.000 0.962 5 E CA 1.230 57.609 56.400 -0.035 0.000 0.826 5 E CB 0.142 29.825 29.700 -0.029 0.000 0.788 5 E HN 0.056 8.393 8.360 -0.020 0.011 0.461 6 K N -4.136 116.247 120.400 -0.029 0.000 2.914 6 K HA -0.320 3.995 4.320 -0.009 0.000 0.253 6 K C -1.585 174.991 176.600 -0.041 0.000 0.986 6 K CA 0.720 56.990 56.287 -0.028 0.000 0.730 6 K CB -1.889 30.590 32.500 -0.035 0.000 1.228 6 K HN -0.110 8.129 8.250 -0.018 0.000 0.483 7 I N -2.230 118.317 120.570 -0.038 0.000 2.502 7 I HA 0.085 4.236 4.170 -0.032 0.000 0.276 7 I C -2.208 173.922 176.117 0.022 0.000 1.057 7 I CA -1.507 59.766 61.300 -0.045 0.000 1.163 7 I CB 0.726 38.647 38.000 -0.131 0.000 1.288 7 I HN -0.419 7.736 8.210 -0.029 0.037 0.479 8 K N 8.014 128.465 120.400 0.085 0.000 2.316 8 K HA 0.216 4.592 4.320 0.093 0.000 0.251 8 K C -1.866 174.843 176.600 0.182 0.000 0.934 8 K CA -1.608 54.754 56.287 0.124 0.000 0.802 8 K CB 3.368 35.946 32.500 0.130 0.000 1.171 8 K HN 0.055 8.311 8.250 0.102 0.055 0.426 9 V N 3.344 123.382 119.914 0.207 0.000 2.394 9 V HA 0.116 4.346 4.120 0.183 0.000 0.282 9 V C -1.806 174.393 176.094 0.175 0.000 1.031 9 V CA -1.736 60.699 62.300 0.225 0.000 0.881 9 V CB 0.502 32.544 31.823 0.365 0.000 0.982 9 V HN 0.371 8.592 8.190 0.215 0.098 0.451 10 L N 9.018 130.315 121.223 0.123 0.000 2.280 10 L HA 0.664 5.194 4.340 0.062 -0.153 0.287 10 L C -2.400 174.488 176.870 0.031 0.000 1.023 10 L CA -1.834 53.044 54.840 0.062 0.000 0.819 10 L CB 1.394 43.461 42.059 0.014 0.000 1.212 10 L HN 1.097 9.269 8.230 0.128 0.135 0.420 11 I N 4.049 124.624 120.570 0.008 0.000 2.503 11 I HA 1.012 5.441 4.170 -0.025 -0.275 0.282 11 I C -2.080 174.018 176.117 -0.031 0.000 1.059 11 I CA -1.838 59.446 61.300 -0.027 0.000 1.081 11 I CB 1.915 39.875 38.000 -0.067 0.000 1.210 11 I HN 0.219 8.331 8.210 0.017 0.108 0.450 12 V N 7.683 127.576 119.914 -0.034 0.000 2.638 12 V HA 0.353 4.456 4.120 -0.029 0.000 0.306 12 V C -2.608 173.464 176.094 -0.038 0.000 1.052 12 V CA -2.456 59.825 62.300 -0.031 0.000 0.885 12 V CB 4.069 35.876 31.823 -0.027 0.000 0.999 12 V HN 0.431 8.600 8.190 -0.034 0.000 0.424 13 D N 6.708 127.088 120.400 -0.034 0.000 2.819 13 D HA 0.287 4.907 4.640 -0.035 0.000 0.232 13 D C -0.942 175.353 176.300 -0.009 0.000 1.160 13 D CA -0.593 53.387 54.000 -0.033 0.000 0.858 13 D CB 3.781 44.548 40.800 -0.055 0.000 1.610 13 D HN -0.027 8.326 8.370 -0.028 0.000 0.481 14 D N 0.329 120.735 120.400 0.010 0.000 2.104 14 D HA -0.248 4.400 4.640 0.014 0.000 0.194 14 D C 0.507 176.821 176.300 0.024 0.000 0.994 14 D CA 2.557 56.570 54.000 0.023 0.000 0.830 14 D CB 0.681 41.508 40.800 0.044 0.000 0.959 14 D HN 0.212 8.592 8.370 0.016 0.000 0.452 15 Q N -1.308 118.511 119.800 0.031 0.000 2.259 15 Q HA 0.043 4.401 4.340 0.030 0.000 0.249 15 Q C 1.018 177.025 176.000 0.012 0.000 0.914 15 Q CA -0.536 55.286 55.803 0.032 0.000 0.904 15 Q CB 1.459 30.231 28.738 0.057 0.000 1.213 15 Q HN -0.287 8.006 8.270 0.037 0.000 0.428 16 V N 6.359 126.280 119.914 0.012 0.000 2.379 16 V HA -0.305 3.812 4.120 -0.006 0.000 0.245 16 V C 2.089 178.182 176.094 -0.002 0.000 1.044 16 V CA 3.716 66.018 62.300 0.002 0.000 1.036 16 V CB -0.295 31.531 31.823 0.005 0.000 0.664 16 V HN 0.550 8.751 8.190 0.017 0.000 0.453 17 T N -0.284 114.278 114.554 0.013 0.000 2.759 17 T HA -0.302 4.054 4.350 0.010 0.000 0.269 17 T C 2.151 176.854 174.700 0.004 0.000 1.042 17 T CA 5.131 67.242 62.100 0.018 0.000 1.140 17 T CB -0.393 68.501 68.868 0.043 0.000 0.864 17 T HN 0.057 8.311 8.240 0.022 0.000 0.455 18 S N 0.513 116.214 115.700 0.001 0.000 2.335 18 S HA -0.332 4.123 4.470 -0.026 0.000 0.217 18 S C 1.288 175.846 174.600 -0.071 0.000 1.032 18 S CA 4.310 62.489 58.200 -0.035 0.000 0.985 18 S CB -0.231 62.942 63.200 -0.046 0.000 0.896 18 S HN -0.024 8.198 8.310 0.014 0.097 0.445 19 R N 2.068 122.533 120.500 -0.059 0.000 2.152 19 R HA -0.193 4.284 4.340 -0.087 -0.189 0.232 19 R C 2.325 178.578 176.300 -0.078 0.000 1.117 19 R CA 2.337 58.395 56.100 -0.069 0.000 0.981 19 R CB -0.609 29.663 30.300 -0.047 0.000 0.870 19 R HN -0.117 8.130 8.270 -0.038 0.000 0.451 20 L N -0.299 120.887 121.223 -0.061 0.000 2.072 20 L HA -0.207 4.093 4.340 -0.066 0.000 0.205 20 L C 1.677 178.489 176.870 -0.096 0.000 1.079 20 L CA 3.155 57.956 54.840 -0.064 0.000 0.752 20 L CB -0.065 41.972 42.059 -0.036 0.000 0.906 20 L HN 0.475 8.458 8.230 -0.044 0.220 0.436 21 L N -1.362 119.800 121.223 -0.102 0.000 1.970 21 L HA -0.493 3.748 4.340 -0.166 0.000 0.212 21 L C 1.959 178.718 176.870 -0.184 0.000 1.071 21 L CA 3.388 58.133 54.840 -0.157 0.000 0.751 21 L CB -0.340 41.621 42.059 -0.164 0.000 0.889 21 L HN -0.260 7.737 8.230 -0.077 0.187 0.432 22 L N -4.060 117.064 121.223 -0.165 0.000 2.012 22 L HA -0.229 4.007 4.340 -0.174 0.000 0.210 22 L C 2.573 179.315 176.870 -0.212 0.000 1.073 22 L CA 3.275 58.012 54.840 -0.172 0.000 0.748 22 L CB -1.672 40.300 42.059 -0.146 0.000 0.891 22 L HN 0.168 8.313 8.230 -0.142 0.000 0.431 23 G N -2.427 106.248 108.800 -0.208 0.000 2.448 23 G HA2 -0.426 3.286 3.960 -0.413 0.000 0.219 23 G HA3 -0.426 3.453 3.960 -0.214 -0.047 0.219 23 G C 0.955 175.690 174.900 -0.274 0.000 1.127 23 G CA 1.924 46.854 45.100 -0.282 0.000 0.766 23 G HN 0.265 8.342 8.290 -0.163 0.115 0.552 24 D N 2.191 122.480 120.400 -0.186 0.000 2.120 24 D HA -0.171 4.401 4.640 -0.113 0.000 0.202 24 D C 1.725 177.936 176.300 -0.149 0.000 0.972 24 D CA 2.596 56.511 54.000 -0.141 0.000 0.837 24 D CB -0.094 40.634 40.800 -0.120 0.000 0.989 24 D HN 0.108 8.135 8.370 -0.169 0.242 0.469 25 A N -0.040 122.674 122.820 -0.176 0.000 1.883 25 A HA -0.275 3.964 4.320 -0.134 0.000 0.217 25 A C 2.118 179.625 177.584 -0.128 0.000 1.186 25 A CA 3.162 55.107 52.037 -0.153 0.000 0.624 25 A CB -0.226 18.668 19.000 -0.176 0.000 0.822 25 A HN 0.526 8.438 8.150 -0.195 0.122 0.444 26 L N -4.023 117.080 121.223 -0.199 0.000 2.217 26 L HA -0.201 4.100 4.340 -0.066 0.000 0.211 26 L C 2.266 179.007 176.870 -0.215 0.000 1.107 26 L CA 2.734 57.441 54.840 -0.221 0.000 0.783 26 L CB -1.036 40.803 42.059 -0.366 0.000 0.919 26 L HN 0.418 8.389 8.230 -0.243 0.113 0.442 27 Q N -0.711 118.925 119.800 -0.274 0.000 2.050 27 Q HA -0.347 4.151 4.340 0.262 0.000 0.202 27 Q C 3.228 179.322 176.000 0.156 0.000 0.980 27 Q CA 3.504 59.319 55.803 0.019 0.000 0.840 27 Q CB -0.510 28.219 28.738 -0.016 0.000 0.898 27 Q HN -0.273 7.588 8.270 -0.294 0.233 0.424 28 Q N -1.915 117.911 119.800 0.043 0.000 2.437 28 Q HA -0.182 4.187 4.340 0.049 0.000 0.210 28 Q C 1.440 177.469 176.000 0.048 0.000 0.972 28 Q CA 2.163 57.988 55.803 0.037 0.000 0.903 28 Q CB -0.036 28.700 28.738 -0.004 0.000 0.967 28 Q HN -0.207 8.051 8.270 -0.019 0.000 0.486 29 L N -3.498 117.774 121.223 0.082 0.000 2.529 29 L HA 0.148 4.493 4.340 0.009 0.000 0.223 29 L C 0.478 177.419 176.870 0.119 0.000 1.113 29 L CA -0.266 54.614 54.840 0.067 0.000 0.861 29 L CB 0.647 42.739 42.059 0.055 0.000 1.012 29 L HN -0.746 7.410 8.230 0.093 0.130 0.461 30 G N -0.929 108.035 108.800 0.273 0.000 2.198 30 G HA2 -0.425 3.637 3.960 0.170 0.000 0.260 30 G HA3 -0.425 3.557 3.960 0.037 0.000 0.260 30 G C 0.724 175.707 174.900 0.137 0.000 1.025 30 G CA 0.909 46.116 45.100 0.178 0.000 0.769 30 G HN -0.306 8.000 8.290 0.340 0.188 0.507 31 F N -1.545 118.458 119.950 0.087 0.000 2.648 31 F HA -0.420 4.337 4.527 0.384 0.000 0.306 31 F C 0.177 176.131 175.800 0.258 0.000 1.337 31 F CA 1.998 60.140 58.000 0.237 0.000 1.334 31 F CB -1.306 37.800 39.000 0.176 0.000 0.841 31 F HN -0.347 8.586 8.300 1.085 0.017 0.622 32 K N -3.141 117.070 120.400 -0.317 0.000 3.179 32 K HA -0.014 4.141 4.320 -0.274 0.000 0.217 32 K C -1.633 174.701 176.600 -0.444 0.000 2.086 32 K CA 0.529 56.653 56.287 -0.272 0.000 1.488 32 K CB 1.524 34.040 32.500 0.026 0.000 2.388 32 K HN -0.389 7.454 8.250 -0.678 0.000 0.586 33 Q N -1.031 118.677 119.800 -0.153 0.000 2.313 33 Q HA 0.326 4.592 4.340 -0.123 0.000 0.260 33 Q C -2.305 173.951 176.000 0.426 0.000 0.972 33 Q CA -0.714 55.114 55.803 0.042 0.000 0.886 33 Q CB 3.957 32.719 28.738 0.040 0.000 1.373 33 Q HN -0.367 8.020 8.270 0.194 0.000 0.416 34 I N 1.149 122.067 120.570 0.581 0.000 2.301 34 I HA 0.341 4.794 4.170 0.296 -0.106 0.292 34 I C -0.866 175.354 176.117 0.172 0.000 1.046 34 I CA -1.051 60.469 61.300 0.367 0.000 1.282 34 I CB 0.062 38.226 38.000 0.273 0.000 1.409 34 I HN 0.485 9.011 8.210 0.527 0.000 0.484 35 T N 9.599 124.222 114.554 0.115 0.000 2.815 35 T HA 0.302 4.689 4.350 0.062 0.000 0.289 35 T C -1.672 173.045 174.700 0.028 0.000 1.000 35 T CA -0.496 61.643 62.100 0.065 0.000 0.958 35 T CB 2.000 70.906 68.868 0.062 0.000 0.944 35 T HN 0.306 8.616 8.240 0.116 0.000 0.442 36 A N 6.036 128.866 122.820 0.017 0.000 2.386 36 A HA 0.370 4.714 4.320 -0.008 -0.028 0.311 36 A C -2.415 175.167 177.584 -0.004 0.000 1.068 36 A CA -1.199 50.837 52.037 -0.001 0.000 0.743 36 A CB 2.645 21.642 19.000 -0.005 0.000 1.258 36 A HN 0.310 8.474 8.150 0.023 0.000 0.429 37 A N 2.801 125.614 122.820 -0.012 0.000 2.465 37 A HA 0.218 4.534 4.320 -0.007 0.000 0.292 37 A C -0.478 177.097 177.584 -0.015 0.000 1.041 37 A CA -0.909 51.120 52.037 -0.013 0.000 0.718 37 A CB 1.344 20.333 19.000 -0.017 0.000 1.266 37 A HN -0.142 7.997 8.150 -0.018 0.000 0.403 38 G N 1.627 110.421 108.800 -0.010 0.000 2.985 38 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.362 38 G HA3 -0.418 3.795 3.960 -0.010 -0.259 0.362 38 G C -0.891 174.003 174.900 -0.010 0.000 1.381 38 G CA 1.941 47.036 45.100 -0.009 0.000 1.360 38 G HN 0.362 8.648 8.290 -0.007 0.000 0.810 39 D N -0.882 119.509 120.400 -0.015 0.000 2.812 39 D HA 0.207 4.838 4.640 -0.015 0.000 0.318 39 D C 0.843 177.126 176.300 -0.028 0.000 1.234 39 D CA -0.613 53.377 54.000 -0.017 0.000 0.989 39 D CB 2.007 42.800 40.800 -0.010 0.000 1.442 39 D HN -0.468 7.891 8.370 -0.019 0.000 0.537 40 G N -0.169 108.613 108.800 -0.030 0.000 2.547 40 G HA2 -0.452 3.479 3.960 -0.049 0.000 0.221 40 G HA3 -0.452 3.631 3.960 -0.046 -0.150 0.221 40 G C 1.256 176.123 174.900 -0.055 0.000 1.140 40 G CA 2.984 48.056 45.100 -0.046 0.000 0.760 40 G HN 0.514 8.790 8.290 -0.022 0.000 0.583 41 E N 0.396 120.569 120.200 -0.044 0.000 2.015 41 E HA -0.316 4.002 4.350 -0.054 0.000 0.191 41 E C 2.252 178.826 176.600 -0.043 0.000 0.991 41 E CA 3.607 59.980 56.400 -0.044 0.000 0.802 41 E CB -0.556 29.124 29.700 -0.033 0.000 0.759 41 E HN 0.132 8.471 8.360 -0.034 0.001 0.447 42 Q N -0.210 119.569 119.800 -0.034 0.000 2.096 42 Q HA -0.239 4.084 4.340 -0.028 0.000 0.204 42 Q C 2.824 178.800 176.000 -0.040 0.000 0.982 42 Q CA 2.868 58.653 55.803 -0.030 0.000 0.850 42 Q CB -0.355 28.371 28.738 -0.021 0.000 0.901 42 Q HN 0.168 8.421 8.270 -0.028 0.000 0.422 43 G N -2.630 106.143 108.800 -0.045 0.000 2.484 43 G HA2 -0.237 3.695 3.960 -0.047 0.000 0.218 43 G HA3 -0.237 3.693 3.960 -0.050 0.000 0.218 43 G C 0.979 175.823 174.900 -0.093 0.000 1.130 43 G CA 1.546 46.612 45.100 -0.056 0.000 0.784 43 G HN 0.980 9.105 8.290 -0.041 0.141 0.543 44 M N 3.297 122.840 119.600 -0.094 0.000 2.099 44 M HA -0.229 4.150 4.480 -0.169 0.000 0.262 44 M C 1.202 177.429 176.300 -0.122 0.000 1.067 44 M CA 1.434 56.658 55.300 -0.126 0.000 1.124 44 M CB -0.343 32.197 32.600 -0.101 0.000 1.353 44 M HN -0.228 7.776 8.290 -0.074 0.241 0.410 45 K N -0.021 120.332 120.400 -0.078 0.000 2.062 45 K HA -0.242 4.046 4.320 -0.052 0.000 0.205 45 K C 2.326 178.893 176.600 -0.054 0.000 1.051 45 K CA 3.132 59.386 56.287 -0.055 0.000 0.941 45 K CB -0.628 31.851 32.500 -0.035 0.000 0.719 45 K HN -0.184 8.027 8.250 -0.065 0.000 0.440 46 I N -0.301 120.236 120.570 -0.055 0.000 2.394 46 I HA -0.257 3.899 4.170 -0.024 0.000 0.251 46 I C 1.458 177.540 176.117 -0.059 0.000 1.136 46 I CA 2.365 63.640 61.300 -0.041 0.000 1.425 46 I CB -0.471 37.511 38.000 -0.030 0.000 1.079 46 I HN 0.010 8.187 8.210 -0.056 0.000 0.425 47 M N -0.514 119.008 119.600 -0.129 0.000 2.160 47 M HA -0.301 4.110 4.480 -0.115 0.000 0.264 47 M C 1.456 177.587 176.300 -0.282 0.000 1.073 47 M CA 3.220 58.376 55.300 -0.240 0.000 1.142 47 M CB 0.698 33.049 32.600 -0.415 0.000 1.358 47 M HN -0.230 7.762 8.290 -0.140 0.214 0.422 48 A N -1.501 121.168 122.820 -0.253 0.000 1.877 48 A HA -0.277 4.140 4.320 0.161 0.000 0.216 48 A C 1.828 179.450 177.584 0.064 0.000 1.186 48 A CA 2.417 54.441 52.037 -0.022 0.000 0.620 48 A CB -0.614 18.380 19.000 -0.010 0.000 0.822 48 A HN 0.299 8.187 8.150 -0.230 0.124 0.443 49 Q N -3.672 116.137 119.800 0.014 0.000 2.325 49 Q HA -0.248 4.110 4.340 0.029 0.000 0.211 49 Q C -0.035 175.994 176.000 0.048 0.000 0.988 49 Q CA 1.738 57.556 55.803 0.026 0.000 0.887 49 Q CB 0.228 28.970 28.738 0.008 0.000 0.915 49 Q HN 0.174 8.306 8.270 -0.022 0.124 0.440 50 N N -3.032 115.713 118.700 0.074 0.000 3.038 50 N HA 0.404 5.187 4.740 0.072 0.000 0.307 50 N C -2.823 172.800 175.510 0.188 0.000 1.441 50 N CA -2.680 50.427 53.050 0.095 0.000 0.772 50 N CB -0.574 37.954 38.487 0.069 0.000 1.651 50 N HN -0.514 7.720 8.380 0.066 0.186 0.593 51 P HA 0.003 4.490 4.420 0.112 0.000 0.275 51 P C -2.053 175.387 177.300 0.233 0.000 1.228 51 P CA 0.479 63.659 63.100 0.134 0.000 0.786 51 P CB 0.641 32.374 31.700 0.055 0.000 0.927 52 H N -3.432 115.671 119.070 0.055 0.000 3.024 52 H HA 0.170 4.888 4.556 0.074 -0.118 0.324 52 H C -2.710 172.682 175.328 0.106 0.000 1.347 52 H CA -0.164 55.927 56.048 0.071 0.000 1.182 52 H CB 1.270 31.068 29.762 0.060 0.000 1.889 52 H HN -0.016 8.176 8.280 -0.147 0.000 0.528 53 H N -0.863 118.205 119.070 -0.003 0.000 3.394 53 H HA 0.327 4.784 4.556 -0.165 0.000 0.256 53 H C -1.886 173.398 175.328 -0.073 0.000 1.180 53 H CA -0.290 55.692 56.048 -0.110 0.000 1.064 53 H CB 2.600 32.258 29.762 -0.174 0.000 1.854 53 H HN 1.074 9.379 8.280 0.217 0.105 0.731 54 L N -0.406 120.834 121.223 0.028 0.000 2.565 54 L HA 0.538 5.059 4.340 -0.128 -0.257 0.261 54 L C -2.325 174.612 176.870 0.112 0.000 0.932 54 L CA 0.360 55.199 54.840 -0.002 0.000 0.878 54 L CB 5.110 47.179 42.059 0.016 0.000 1.333 54 L HN -0.651 7.685 8.230 0.178 0.000 0.409 55 V N 4.409 124.400 119.914 0.129 0.000 2.385 55 V HA 0.473 4.819 4.120 0.105 -0.163 0.277 55 V C -1.468 174.700 176.094 0.124 0.000 1.012 55 V CA -0.182 62.220 62.300 0.169 0.000 0.832 55 V CB 1.649 33.664 31.823 0.319 0.000 1.028 55 V HN 1.190 9.306 8.190 0.080 0.122 0.436 56 I N 4.837 125.436 120.570 0.048 0.000 2.433 56 I HA 0.989 5.473 4.170 0.029 -0.297 0.292 56 I C -2.339 173.764 176.117 -0.022 0.000 1.001 56 I CA -2.959 58.346 61.300 0.009 0.000 1.119 56 I CB 2.831 40.818 38.000 -0.022 0.000 1.289 56 I HN 1.102 9.223 8.210 0.032 0.108 0.438 57 S N 4.828 120.505 115.700 -0.040 0.000 2.685 57 S HA 0.713 5.340 4.470 -0.063 -0.195 0.282 57 S C -1.730 172.799 174.600 -0.119 0.000 1.159 57 S CA -1.546 56.617 58.200 -0.062 0.000 0.833 57 S CB 3.179 66.356 63.200 -0.038 0.000 1.151 57 S HN 0.309 8.599 8.310 -0.034 0.000 0.485 58 D N -0.149 120.172 120.400 -0.132 0.000 2.539 58 D HA 0.255 4.627 4.640 -0.447 0.000 0.276 58 D C -0.720 175.517 176.300 -0.104 0.000 1.206 58 D CA -0.979 52.861 54.000 -0.268 0.000 1.081 58 D CB 2.998 43.676 40.800 -0.203 0.000 1.142 58 D HN -0.326 7.996 8.370 -0.081 0.000 0.595 59 F N -5.391 114.563 119.950 0.008 0.000 2.668 59 F HA 0.366 4.894 4.527 0.003 0.000 0.301 59 F C 0.103 175.905 175.800 0.004 0.000 1.106 59 F CA -2.689 55.315 58.000 0.006 0.000 1.289 59 F CB 0.041 39.047 39.000 0.010 0.000 1.006 59 F HN 0.254 8.234 8.300 -0.534 0.000 0.535 60 N N 0.848 119.808 118.700 0.433 0.000 2.009 60 N HA -0.265 4.627 4.740 0.252 0.000 0.195 60 N C 0.307 175.889 175.510 0.121 0.000 1.076 60 N CA 2.876 56.069 53.050 0.239 0.000 0.863 60 N CB 0.316 38.896 38.487 0.155 0.000 1.062 60 N HN 0.008 8.518 8.380 0.320 0.061 0.425 61 M N -7.698 111.953 119.600 0.085 0.000 5.002 61 M HA 0.309 4.818 4.480 0.049 0.000 0.592 61 M C -3.055 173.264 176.300 0.033 0.000 2.251 61 M CA -1.556 53.773 55.300 0.049 0.000 0.437 61 M CB 1.026 33.645 32.600 0.032 0.000 1.452 61 M HN -0.258 8.080 8.290 0.081 0.000 0.641 62 P HA 0.141 4.874 4.420 0.007 -0.309 0.279 62 P C -0.248 177.053 177.300 0.002 0.000 1.239 62 P CA -0.893 62.215 63.100 0.013 0.000 0.789 62 P CB 1.079 32.784 31.700 0.008 0.000 0.933 63 K N 0.258 120.653 120.400 -0.008 0.000 2.366 63 K HA -0.116 4.199 4.320 -0.009 0.000 0.198 63 K C 0.113 176.698 176.600 -0.026 0.000 1.044 63 K CA 1.244 57.522 56.287 -0.014 0.000 0.973 63 K CB 0.175 32.666 32.500 -0.016 0.000 0.767 63 K HN 0.278 8.521 8.250 -0.010 0.000 0.475 64 M N -0.988 118.592 119.600 -0.034 0.000 1.949 64 M HA 0.051 4.498 4.480 -0.055 0.000 0.234 64 M C -1.795 174.469 176.300 -0.059 0.000 0.855 64 M CA -1.178 54.088 55.300 -0.056 0.000 0.800 64 M CB 0.761 33.318 32.600 -0.072 0.000 1.697 64 M HN -0.704 7.537 8.290 -0.029 0.032 0.357 65 D N 2.699 123.072 120.400 -0.044 0.000 2.414 65 D HA 0.049 4.674 4.640 -0.024 0.000 0.251 65 D C 1.614 177.876 176.300 -0.065 0.000 1.252 65 D CA -0.582 53.400 54.000 -0.031 0.000 0.999 65 D CB 1.526 42.328 40.800 0.003 0.000 1.093 65 D HN -0.292 8.057 8.370 -0.034 0.000 0.515 66 G N -0.756 108.025 108.800 -0.030 0.000 2.732 66 G HA2 -0.400 3.551 3.960 -0.015 0.000 0.222 66 G HA3 -0.400 3.590 3.960 0.051 0.000 0.222 66 G C 1.609 176.436 174.900 -0.122 0.000 1.203 66 G CA 2.480 47.567 45.100 -0.022 0.000 0.780 66 G HN 0.547 8.835 8.290 -0.002 0.000 0.621 67 L N 0.944 122.132 121.223 -0.057 0.000 2.042 67 L HA -0.338 3.966 4.340 -0.059 0.000 0.210 67 L C 2.148 178.935 176.870 -0.138 0.000 1.076 67 L CA 2.689 57.486 54.840 -0.071 0.000 0.749 67 L CB -0.951 41.096 42.059 -0.020 0.000 0.893 67 L HN -0.156 8.065 8.230 -0.014 0.000 0.432 68 G N -1.293 107.435 108.800 -0.119 0.000 2.469 68 G HA2 -0.368 3.534 3.960 -0.096 0.000 0.219 68 G HA3 -0.368 3.525 3.960 -0.098 0.009 0.219 68 G C 1.507 176.286 174.900 -0.201 0.000 1.150 68 G CA 2.044 47.070 45.100 -0.124 0.000 0.763 68 G HN -0.252 7.906 8.290 -0.085 0.080 0.561 69 L N 1.876 122.916 121.223 -0.304 0.000 2.056 69 L HA -0.162 4.001 4.340 -0.296 0.000 0.207 69 L C 2.103 178.582 176.870 -0.651 0.000 1.078 69 L CA 1.596 56.163 54.840 -0.455 0.000 0.749 69 L CB -1.372 40.375 42.059 -0.521 0.000 0.901 69 L HN 0.277 8.147 8.230 -0.279 0.192 0.433 70 L N -0.311 120.432 121.223 -0.800 0.000 2.012 70 L HA -0.485 3.384 4.340 -0.786 0.000 0.210 70 L C 1.865 178.607 176.870 -0.214 0.000 1.073 70 L CA 3.985 58.486 54.840 -0.565 0.000 0.748 70 L CB -1.282 40.643 42.059 -0.223 0.000 0.891 70 L HN 0.130 7.861 8.230 -0.695 0.082 0.431 71 Q N -2.237 117.461 119.800 -0.170 0.000 2.124 71 Q HA -0.420 3.886 4.340 -0.057 0.000 0.202 71 Q C 2.283 178.235 176.000 -0.080 0.000 0.977 71 Q CA 2.810 58.559 55.803 -0.090 0.000 0.850 71 Q CB -0.290 28.404 28.738 -0.073 0.000 0.901 71 Q HN 0.223 8.304 8.270 -0.192 0.074 0.429 72 A N -1.882 120.868 122.820 -0.116 0.000 1.873 72 A HA -0.141 4.146 4.320 -0.056 0.000 0.215 72 A C 2.380 179.937 177.584 -0.044 0.000 1.186 72 A CA 2.644 54.633 52.037 -0.080 0.000 0.616 72 A CB -0.232 18.708 19.000 -0.100 0.000 0.823 72 A HN -0.495 7.436 8.150 -0.173 0.115 0.442 73 V N -2.402 117.478 119.914 -0.057 0.000 2.392 73 V HA -0.430 3.849 4.120 0.061 -0.122 0.249 73 V C 1.297 177.412 176.094 0.035 0.000 1.059 73 V CA 3.119 65.437 62.300 0.031 0.000 1.051 73 V CB -0.290 31.599 31.823 0.110 0.000 0.658 73 V HN 0.141 8.069 8.190 -0.146 0.175 0.455 74 R N -2.520 117.986 120.500 0.011 0.000 2.200 74 R HA -0.325 4.034 4.340 0.031 0.000 0.234 74 R C 1.292 177.599 176.300 0.011 0.000 1.127 74 R CA 2.393 58.503 56.100 0.016 0.000 0.989 74 R CB 0.016 30.318 30.300 0.005 0.000 0.869 74 R HN -0.489 7.669 8.270 -0.016 0.102 0.459 75 A N -3.226 119.598 122.820 0.005 0.000 2.140 75 A HA 0.060 4.384 4.320 0.006 0.000 0.209 75 A C -0.215 177.377 177.584 0.015 0.000 1.181 75 A CA 0.519 52.560 52.037 0.006 0.000 0.824 75 A CB 1.216 20.214 19.000 -0.004 0.000 0.879 75 A HN 0.028 7.979 8.150 -0.002 0.197 0.480 76 N N -1.952 116.763 118.700 0.025 0.000 2.491 76 N HA 0.412 5.171 4.740 0.031 0.000 0.274 76 N C -2.069 173.471 175.510 0.051 0.000 1.023 76 N CA -3.052 50.021 53.050 0.038 0.000 0.902 76 N CB 1.708 40.226 38.487 0.051 0.000 1.267 76 N HN -0.439 7.820 8.380 0.025 0.136 0.503 77 P HA 0.044 4.489 4.420 0.041 0.000 0.241 77 P C -0.479 176.839 177.300 0.030 0.000 1.191 77 P CA 0.716 63.837 63.100 0.035 0.000 0.771 77 P CB 0.531 32.245 31.700 0.023 0.000 0.929 78 A N -3.009 119.834 122.820 0.039 0.000 1.968 78 A HA -0.044 4.274 4.320 -0.002 0.000 0.217 78 A C 0.723 178.299 177.584 -0.013 0.000 1.169 78 A CA 1.663 53.714 52.037 0.022 0.000 0.638 78 A CB -0.562 18.471 19.000 0.055 0.000 0.812 78 A HN -0.028 8.086 8.150 0.051 0.066 0.446 79 T N -3.352 111.257 114.554 0.090 0.000 3.105 79 T HA 0.082 4.369 4.350 -0.105 0.000 0.253 79 T C 1.203 176.011 174.700 0.181 0.000 1.047 79 T CA -0.211 61.998 62.100 0.181 0.000 0.944 79 T CB -0.208 68.976 68.868 0.526 0.000 1.016 79 T HN -0.607 7.704 8.240 0.118 0.000 0.544 80 K N 0.233 120.695 120.400 0.102 0.000 2.439 80 K HA -0.185 4.250 4.320 0.192 0.000 0.197 80 K C -0.346 176.277 176.600 0.038 0.000 1.041 80 K CA 1.845 58.196 56.287 0.107 0.000 0.970 80 K CB -1.044 31.497 32.500 0.068 0.000 0.773 80 K HN -0.130 7.952 8.250 0.064 0.206 0.479 81 K N -5.844 114.546 120.400 -0.018 0.000 2.373 81 K HA 0.123 4.584 4.320 -0.079 -0.189 0.202 81 K C -0.799 175.679 176.600 -0.202 0.000 1.025 81 K CA -0.989 55.253 56.287 -0.075 0.000 1.115 81 K CB 0.077 32.562 32.500 -0.025 0.000 0.858 81 K HN -0.527 7.654 8.250 -0.024 0.055 0.525 82 A N 0.741 123.463 122.820 -0.163 0.000 2.274 82 A HA 0.077 4.123 4.320 -0.458 0.000 0.309 82 A C -1.641 175.667 177.584 -0.461 0.000 1.226 82 A CA -1.391 50.511 52.037 -0.226 0.000 0.853 82 A CB 1.185 20.265 19.000 0.134 0.000 1.146 82 A HN -0.506 7.449 8.150 -0.003 0.193 0.518 83 A N 5.053 127.498 122.820 -0.626 0.000 2.309 83 A HA 0.220 3.911 4.320 -1.170 -0.073 0.290 83 A C -1.296 176.006 177.584 -0.469 0.000 1.206 83 A CA -1.185 50.402 52.037 -0.751 0.000 0.850 83 A CB 0.756 19.437 19.000 -0.532 0.000 1.118 83 A HN -0.174 7.468 8.150 -0.705 0.085 0.523 84 F N 2.247 122.156 119.950 -0.068 0.000 2.397 84 F HA 0.745 5.397 4.527 -0.042 -0.150 0.331 84 F C -0.971 174.805 175.800 -0.041 0.000 1.090 84 F CA -2.889 55.084 58.000 -0.044 0.000 1.065 84 F CB 1.701 40.683 39.000 -0.030 0.000 1.184 84 F HN 0.395 7.561 8.300 -1.889 0.000 0.499 85 I N -0.327 120.315 120.570 0.120 0.000 2.509 85 I HA 0.679 5.026 4.170 0.043 -0.150 0.293 85 I C -1.998 174.142 176.117 0.039 0.000 1.020 85 I CA -1.055 60.273 61.300 0.048 0.000 1.088 85 I CB 4.561 42.563 38.000 0.003 0.000 1.267 85 I HN 1.118 9.341 8.210 0.125 0.062 0.430 86 I N 6.983 127.571 120.570 0.029 0.000 2.468 86 I HA 0.424 4.581 4.170 -0.023 0.000 0.284 86 I C -2.128 173.985 176.117 -0.006 0.000 1.038 86 I CA -2.110 59.196 61.300 0.010 0.000 1.083 86 I CB 3.071 41.099 38.000 0.047 0.000 1.223 86 I HN 0.394 8.624 8.210 0.034 0.000 0.443 87 L N 8.236 129.410 121.223 -0.081 0.000 2.276 87 L HA 0.632 4.968 4.340 -0.007 0.000 0.286 87 L C -2.051 174.825 176.870 0.010 0.000 1.061 87 L CA -0.890 53.903 54.840 -0.079 0.000 0.807 87 L CB -0.242 41.716 42.059 -0.168 0.000 1.177 87 L HN -0.173 7.965 8.230 -0.154 0.000 0.429 88 T N 1.913 116.569 114.554 0.170 0.000 2.821 88 T HA 0.123 4.904 4.350 0.719 0.000 0.306 88 T C 0.164 175.002 174.700 0.230 0.000 1.313 88 T CA -1.180 61.129 62.100 0.348 0.000 1.012 88 T CB 2.782 71.803 68.868 0.254 0.000 1.298 88 T HN -0.169 8.142 8.240 0.119 0.000 0.502 89 A N 4.434 127.367 122.820 0.189 0.000 2.426 89 A HA 0.173 4.562 4.320 0.114 0.000 0.247 89 A C -0.763 176.860 177.584 0.065 0.000 1.389 89 A CA 1.060 53.158 52.037 0.101 0.000 1.129 89 A CB -1.082 17.943 19.000 0.041 0.000 0.928 89 A HN 0.631 8.884 8.150 0.172 0.000 0.557 90 Q N -1.069 118.777 119.800 0.076 0.000 2.589 90 Q HA -0.009 4.355 4.340 0.040 0.000 0.216 90 Q C 0.249 176.279 176.000 0.049 0.000 0.774 90 Q CA -0.169 55.666 55.803 0.053 0.000 0.909 90 Q CB 1.684 30.453 28.738 0.052 0.000 1.283 90 Q HN -0.390 7.812 8.270 0.100 0.129 0.597 91 G N 2.203 111.037 108.800 0.057 0.000 2.290 91 G HA2 -0.256 3.732 3.960 0.048 0.000 0.270 91 G HA3 -0.256 3.732 3.960 0.048 0.000 0.270 91 G C -1.421 173.501 174.900 0.037 0.000 0.891 91 G CA 0.388 45.516 45.100 0.048 0.000 1.321 91 G HN -0.050 8.282 8.290 0.070 0.000 0.425 92 D N 0.929 121.350 120.400 0.035 0.000 2.549 92 D HA 0.130 4.785 4.640 0.026 0.000 0.251 92 D C -0.089 176.226 176.300 0.026 0.000 1.153 92 D CA -0.597 53.420 54.000 0.028 0.000 0.861 92 D CB 2.180 42.995 40.800 0.026 0.000 1.207 92 D HN -0.278 8.115 8.370 0.039 0.000 0.543 93 R N 5.936 126.449 120.500 0.022 0.000 2.200 93 R HA -0.417 3.935 4.340 0.021 0.000 0.234 93 R C 1.028 177.340 176.300 0.019 0.000 1.127 93 R CA 2.396 58.508 56.100 0.020 0.000 0.989 93 R CB -0.193 30.117 30.300 0.016 0.000 0.869 93 R HN 0.638 8.920 8.270 0.021 0.000 0.459 94 A N -0.850 121.981 122.820 0.019 0.000 1.877 94 A HA -0.210 4.120 4.320 0.017 0.000 0.216 94 A C 2.200 179.797 177.584 0.022 0.000 1.186 94 A CA 2.837 54.885 52.037 0.019 0.000 0.620 94 A CB -0.822 18.188 19.000 0.017 0.000 0.822 94 A HN -0.272 7.850 8.150 0.020 0.039 0.443 95 L N -1.457 119.782 121.223 0.026 0.000 2.093 95 L HA -0.314 4.042 4.340 0.028 0.000 0.208 95 L C 2.044 178.935 176.870 0.035 0.000 1.085 95 L CA 3.174 58.032 54.840 0.030 0.000 0.755 95 L CB -0.053 42.027 42.059 0.034 0.000 0.904 95 L HN -0.485 7.680 8.230 0.026 0.081 0.435 96 V N -0.024 119.909 119.914 0.033 0.000 2.295 96 V HA -0.564 3.581 4.120 0.043 0.000 0.246 96 V C 2.345 178.456 176.094 0.029 0.000 1.049 96 V CA 4.843 67.163 62.300 0.033 0.000 1.024 96 V CB -0.871 30.966 31.823 0.025 0.000 0.648 96 V HN -0.274 7.843 8.190 0.030 0.090 0.447 97 Q N -0.988 118.826 119.800 0.023 0.000 2.172 97 Q HA -0.258 4.092 4.340 0.017 0.000 0.200 97 Q C 2.574 178.588 176.000 0.024 0.000 0.964 97 Q CA 3.203 59.018 55.803 0.020 0.000 0.855 97 Q CB -0.243 28.504 28.738 0.015 0.000 0.918 97 Q HN 0.278 8.452 8.270 0.022 0.109 0.444 98 K N 0.684 121.099 120.400 0.026 0.000 1.985 98 K HA -0.318 4.015 4.320 0.022 0.000 0.210 98 K C 2.312 178.931 176.600 0.033 0.000 1.047 98 K CA 3.187 59.489 56.287 0.026 0.000 0.932 98 K CB -0.091 32.423 32.500 0.024 0.000 0.716 98 K HN 0.046 8.096 8.250 0.026 0.216 0.439 99 A N -2.009 120.836 122.820 0.043 0.000 1.872 99 A HA -0.118 4.232 4.320 0.049 0.000 0.214 99 A C 2.006 179.634 177.584 0.074 0.000 1.187 99 A CA 2.795 54.867 52.037 0.060 0.000 0.614 99 A CB -0.714 18.330 19.000 0.074 0.000 0.826 99 A HN 0.124 8.300 8.150 0.043 0.000 0.442 100 A N -2.601 120.257 122.820 0.064 0.000 2.032 100 A HA -0.243 4.119 4.320 0.071 0.000 0.221 100 A C 0.829 178.437 177.584 0.039 0.000 1.165 100 A CA 2.560 54.627 52.037 0.050 0.000 0.645 100 A CB -0.565 18.447 19.000 0.020 0.000 0.807 100 A HN 0.441 8.508 8.150 0.055 0.116 0.453 101 A N -4.423 118.418 122.820 0.034 0.000 2.115 101 A HA -0.048 4.286 4.320 0.023 0.000 0.211 101 A C 1.151 178.753 177.584 0.030 0.000 1.169 101 A CA 0.726 52.779 52.037 0.027 0.000 0.787 101 A CB 0.498 19.510 19.000 0.020 0.000 0.858 101 A HN -0.330 7.613 8.150 0.035 0.229 0.474 102 L N -1.905 119.340 121.223 0.037 0.000 2.275 102 L HA -0.233 4.123 4.340 0.026 0.000 0.215 102 L C 0.154 177.048 176.870 0.039 0.000 1.119 102 L CA 1.419 56.280 54.840 0.034 0.000 0.790 102 L CB -0.052 42.027 42.059 0.032 0.000 0.919 102 L HN -0.257 7.757 8.230 0.043 0.241 0.443 103 G N -6.527 102.307 108.800 0.056 0.000 3.246 103 G HA2 -0.198 3.793 3.960 0.051 0.000 0.218 103 G HA3 -0.198 3.795 3.960 0.056 0.000 0.218 103 G C -1.486 173.485 174.900 0.117 0.000 0.978 103 G CA -0.486 44.654 45.100 0.065 0.000 0.825 103 G HN -0.632 7.664 8.290 0.063 0.032 0.546 104 A N 1.013 123.933 122.820 0.166 0.000 2.586 104 A HA -0.226 4.423 4.320 0.549 0.000 0.231 104 A C -0.969 176.717 177.584 0.171 0.000 1.055 104 A CA 0.583 52.835 52.037 0.358 0.000 0.756 104 A CB 0.224 19.458 19.000 0.389 0.000 0.988 104 A HN -0.418 7.810 8.150 0.131 0.000 0.509 105 N N 1.936 120.677 118.700 0.069 0.000 2.207 105 N HA -0.194 4.509 4.740 -0.062 0.000 0.182 105 N C -0.569 174.748 175.510 -0.321 0.000 1.020 105 N CA 1.812 54.748 53.050 -0.191 0.000 0.858 105 N CB 1.252 39.554 38.487 -0.307 0.000 0.991 105 N HN 0.431 8.984 8.380 0.288 0.000 0.427 106 N N -4.057 114.301 118.700 -0.570 0.000 2.864 106 N HA 0.045 4.659 4.740 -0.210 0.000 0.247 106 N C -2.959 172.333 175.510 -0.363 0.000 1.071 106 N CA -0.003 52.816 53.050 -0.385 0.000 1.056 106 N CB 2.733 40.996 38.487 -0.373 0.000 1.661 106 N HN -0.085 7.672 8.380 -1.038 0.000 0.570 107 V N 3.122 122.966 119.914 -0.116 0.000 2.376 107 V HA 0.848 5.271 4.120 0.018 -0.292 0.287 107 V C -0.573 175.515 176.094 -0.009 0.000 1.015 107 V CA -1.951 60.348 62.300 -0.001 0.000 0.834 107 V CB 0.524 32.402 31.823 0.092 0.000 1.001 107 V HN 0.156 8.299 8.190 -0.079 0.000 0.428 108 L N 5.779 126.996 121.223 -0.011 0.000 2.341 108 L HA 0.460 4.801 4.340 0.001 0.000 0.267 108 L C -0.918 175.957 176.870 0.009 0.000 1.009 108 L CA -1.693 53.144 54.840 -0.004 0.000 0.819 108 L CB 3.929 45.978 42.059 -0.016 0.000 1.323 108 L HN -0.026 8.198 8.230 -0.010 0.000 0.425 109 A N -0.476 122.351 122.820 0.012 0.000 2.279 109 A HA 0.292 4.788 4.320 0.010 -0.170 0.303 109 A C -0.879 176.706 177.584 0.001 0.000 1.108 109 A CA -1.319 50.726 52.037 0.013 0.000 0.830 109 A CB 1.619 20.635 19.000 0.027 0.000 1.106 109 A HN 0.053 8.212 8.150 0.014 0.000 0.493 110 K N 1.823 122.215 120.400 -0.013 0.000 2.432 110 K HA 0.528 4.833 4.320 -0.024 0.000 0.226 110 K C -2.437 174.162 176.600 -0.003 0.000 1.057 110 K CA -3.449 52.820 56.287 -0.029 0.000 1.034 110 K CB 0.315 32.774 32.500 -0.069 0.000 1.561 110 K HN 0.233 8.472 8.250 -0.018 0.000 0.492 111 P HA 0.160 4.639 4.420 0.099 0.000 0.276 111 P C -1.302 176.046 177.300 0.080 0.000 1.244 111 P CA -0.831 62.311 63.100 0.070 0.000 0.801 111 P CB 0.624 32.362 31.700 0.063 0.000 1.006 112 F N -1.587 118.363 119.950 -0.001 0.000 2.502 112 F HA -0.091 4.430 4.527 -0.010 0.000 0.298 112 F C -0.321 175.478 175.800 -0.002 0.000 1.111 112 F CA 1.264 59.262 58.000 -0.003 0.000 1.445 112 F CB 0.620 39.623 39.000 0.005 0.000 1.081 112 F HN 0.050 8.533 8.300 0.305 0.000 0.558 113 T N 1.009 115.661 114.554 0.163 0.000 2.889 113 T HA 0.200 4.624 4.350 0.123 0.000 0.291 113 T C 1.167 175.885 174.700 0.031 0.000 0.995 113 T CA -0.930 61.230 62.100 0.100 0.000 1.092 113 T CB 1.067 69.989 68.868 0.090 0.000 0.954 113 T HN -0.632 7.659 8.240 0.156 0.042 0.506 114 I N 2.174 122.754 120.570 0.016 0.000 2.546 114 I HA -0.299 3.857 4.170 -0.023 0.000 0.255 114 I C 1.771 177.890 176.117 0.004 0.000 1.163 114 I CA 3.155 64.451 61.300 -0.005 0.000 1.457 114 I CB -0.508 37.486 38.000 -0.010 0.000 1.092 114 I HN 0.585 8.813 8.210 0.030 0.000 0.434 115 E N 1.558 121.768 120.200 0.016 0.000 2.047 115 E HA -0.386 3.970 4.350 0.010 0.000 0.191 115 E C 1.940 178.550 176.600 0.017 0.000 0.987 115 E CA 3.843 60.252 56.400 0.016 0.000 0.799 115 E CB -0.591 29.121 29.700 0.020 0.000 0.752 115 E HN 0.587 8.943 8.360 0.024 0.019 0.449 116 K N -1.638 118.776 120.400 0.023 0.000 2.076 116 K HA -0.244 4.089 4.320 0.022 0.000 0.204 116 K C 2.238 178.849 176.600 0.018 0.000 1.051 116 K CA 2.678 58.980 56.287 0.024 0.000 0.949 116 K CB -0.166 32.354 32.500 0.033 0.000 0.726 116 K HN -0.188 8.080 8.250 0.030 0.000 0.443 117 M N 1.450 121.057 119.600 0.011 0.000 2.117 117 M HA -0.332 4.149 4.480 0.002 0.000 0.262 117 M C 1.403 177.708 176.300 0.008 0.000 1.065 117 M CA 3.297 58.596 55.300 -0.001 0.000 1.114 117 M CB 0.114 32.697 32.600 -0.028 0.000 1.361 117 M HN 0.449 8.634 8.290 0.012 0.112 0.408 118 K N -0.916 119.487 120.400 0.005 0.000 2.148 118 K HA -0.293 4.031 4.320 0.006 0.000 0.204 118 K C 1.944 178.554 176.600 0.017 0.000 1.050 118 K CA 3.195 59.485 56.287 0.005 0.000 0.942 118 K CB -0.120 32.377 32.500 -0.006 0.000 0.724 118 K HN 0.548 8.656 8.250 0.002 0.142 0.446 119 A N -0.695 122.136 122.820 0.019 0.000 1.872 119 A HA -0.156 4.177 4.320 0.022 0.000 0.214 119 A C 1.920 179.525 177.584 0.035 0.000 1.187 119 A CA 2.790 54.841 52.037 0.023 0.000 0.614 119 A CB -0.922 18.089 19.000 0.019 0.000 0.826 119 A HN -0.384 7.661 8.150 0.016 0.114 0.442 120 A N -0.963 121.876 122.820 0.033 0.000 1.865 120 A HA -0.387 3.950 4.320 0.028 0.000 0.217 120 A C 1.975 179.598 177.584 0.064 0.000 1.191 120 A CA 3.436 55.494 52.037 0.035 0.000 0.623 120 A CB -0.282 18.731 19.000 0.023 0.000 0.826 120 A HN 0.233 8.287 8.150 0.026 0.111 0.444 121 I N -4.683 115.940 120.570 0.089 0.000 2.226 121 I HA -0.548 3.743 4.170 0.201 0.000 0.245 121 I C 1.790 178.051 176.117 0.240 0.000 1.100 121 I CA 3.867 65.279 61.300 0.186 0.000 1.374 121 I CB -0.728 37.380 38.000 0.179 0.000 1.057 121 I HN 0.023 8.271 8.210 0.064 0.000 0.413 122 E N 0.050 120.324 120.200 0.123 0.000 2.209 122 E HA -0.432 3.970 4.350 0.087 0.000 0.196 122 E C 2.396 179.070 176.600 0.123 0.000 0.993 122 E CA 3.133 59.591 56.400 0.096 0.000 0.819 122 E CB -0.499 29.222 29.700 0.035 0.000 0.745 122 E HN 0.243 8.466 8.360 0.076 0.183 0.477 123 A N -0.062 122.819 122.820 0.102 0.000 1.911 123 A HA -0.024 4.336 4.320 0.067 0.000 0.212 123 A C 2.201 179.832 177.584 0.078 0.000 1.189 123 A CA 2.657 54.737 52.037 0.072 0.000 0.639 123 A CB -0.338 18.683 19.000 0.037 0.000 0.839 123 A HN -0.124 7.920 8.150 0.090 0.159 0.449 124 V N -0.434 119.530 119.914 0.083 0.000 2.490 124 V HA -0.377 3.714 4.120 -0.049 0.000 0.250 124 V C 1.436 177.567 176.094 0.061 0.000 1.061 124 V CA 3.066 65.377 62.300 0.019 0.000 1.064 124 V CB -0.701 31.115 31.823 -0.013 0.000 0.670 124 V HN 0.294 8.358 8.190 0.099 0.185 0.461 125 F N -2.385 117.607 119.950 0.071 0.000 2.164 125 F HA -0.003 4.619 4.527 0.158 0.000 0.287 125 F C 1.801 177.632 175.800 0.052 0.000 1.086 125 F CA 2.861 60.913 58.000 0.087 0.000 1.249 125 F CB 0.386 39.417 39.000 0.051 0.000 1.059 125 F HN 0.266 8.682 8.300 0.385 0.115 0.490 126 G N -3.172 105.773 108.800 0.242 0.000 2.484 126 G HA2 -0.206 3.829 3.960 0.125 0.000 0.215 126 G HA3 -0.206 3.871 3.960 0.100 -0.057 0.215 126 G C -0.521 174.429 174.900 0.083 0.000 1.219 126 G CA 0.361 45.539 45.100 0.130 0.000 0.791 126 G HN -0.394 7.933 8.290 0.253 0.115 0.550 127 A N -0.994 121.865 122.820 0.064 0.000 2.103 127 A HA -0.290 4.042 4.320 0.020 0.000 0.269 127 A C -1.169 176.430 177.584 0.025 0.000 1.346 127 A CA 0.024 52.080 52.037 0.031 0.000 0.755 127 A CB -1.283 17.727 19.000 0.016 0.000 1.146 127 A HN -0.258 7.843 8.150 0.070 0.090 0.330 128 L N -0.132 121.105 121.223 0.024 0.000 2.275 128 L HA 0.039 4.390 4.340 0.018 0.000 0.288 128 L C 0.760 177.636 176.870 0.010 0.000 1.046 128 L CA -0.242 54.608 54.840 0.018 0.000 0.805 128 L CB -0.235 41.836 42.059 0.019 0.000 1.193 128 L HN -0.219 8.026 8.230 0.026 0.000 0.426 129 K N 0.000 120.404 120.400 0.007 0.000 2.780 129 K HA 0.000 4.322 4.320 0.003 0.000 0.191 129 K CA 0.000 56.289 56.287 0.004 0.000 0.838 129 K CB 0.000 32.503 32.500 0.004 0.000 1.064 129 K HN 0.000 8.254 8.250 0.007 0.000 0.543